76 32
ALANINE             ALA  A    0    0   0.000    F
   10    1-0.9437972 0.3305252-0.0993245 0.9950551                              
  -1   1                                                                        
  1.35        3    1    4                                                       
      0.333790-0.520653-0.785815       3  5  3         8                        
                                     N  14 22  -4.59    0    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
    1.7849   -0.4925    0.9140       HA  1  0   0.26    0    7 10               
    1.9637   -0.7966   -1.2023       CB  6  5  -1.17    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80    0    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6006   -1.8224   -1.1392       HB  1  0   0.52    0    0  0               
    1.6006   -0.3386   -2.1223       HB  1  0   0.52    0    0  0               
    3.0537   -0.7963   -1.2019       HB  1  0   0.52    0    0  0               
    3.2771    1.5756    0.0                                                     
ASPARTIC ACID       ASP  D    0   -1     3.9    F
   13    3-0.9437972 0.3305252-0.0993245 0.9950551                              
  -2   2                                                                        
   1.35       3    1    4                                                       
  4.00        2   -1    6                                                       
      0.360012-0.453479-0.815321       3  5  3         8                        
      0.997682-0.033073-0.059480       5 10  2        11                        
      0.483317 0.425489 0.765090      10 11  1        13                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   13   11 12               
    1.7394   -0.5422    0.9011       HA  1  0   0.26   11    7 10               
    2.0038   -0.6938   -1.2474       CB  6  6  -1.29    0   13 13               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6190   -1.7132   -1.2776       HB  1  0   0.78   13   11 12               
    1.6190   -0.1818   -2.1294       HB  1  0   0.78   13   11 12               
    3.5302   -0.7444   -1.3384       CG  7 14   6.44    0    0  0               
    4.1537   -0.1955   -0.3514       OD218 24  -4.51    0    0  0               
    4.0951   -1.2810   -2.3031       OD117 26  -4.64    0   13 13               
    5.1416   -0.2707   -0.4866       HD2 1  0   2.83    0    0  0               
    3.2771    1.5756    0.0                                                     
CYSTINE             CYS  C_   0    0   0.000    F
   10    1-0.9494258 0.3139916-0.1166749 0.9931702                              
  -3   3       1                                                                
  1.35        3    1    4                                                       
  0.75        3    1    5                                                       
 10.0         2    1    6                                                       
      0.369731-0.515152-0.773251       3  5  3         8                        
                                     N  14 22  -4.59    0    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
    1.7661   -0.5112    0.9103       HA  1  0   0.26    0    7 10               
    2.0187   -0.7882   -1.1831       CB  6  6  -1.16    0    0  0               
    1.9334    1.4526    0.0          C   7 14   5.80    0    8 10               
    1.1232    2.3781    0.0          O  17 26  -4.95    8    0  0               
    1.6404   -1.8093   -1.1355       HB  1  0   0.71    0    0  0               
    1.6404   -0.3509   -2.1071       HB  1  0   0.71    0    0  0               
    3.8460   -0.8430   -1.2654       SG 21 28   0.13    0    0  0               
    3.2494    1.6072    0.0                                                     
GLUTAMIC ACID       GLU  E    0   -1     4.3    F
   16    4-0.9378933 0.3469239-0.0818840 0.9966419                              
  -4   3                                                                        
   1.35       3    1    4                                                       
  1.35        3    1    5                                                       
   4.00       2   -1    7                                                       
      0.358376-0.514654-0.778909       3  5  3         8                        
      1.000000 0.0      0.0            5 10  3        11                        
      0.358345-0.514676-0.778908      10 13  2        14                        
     -0.694671-0.397220-0.599707      13 14  1        16                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7427   -0.5017    0.9233       HA  1  0   0.26   11    7 10               
    2.0013   -0.7874   -1.1917       CB  6  6  -0.39   16   14 15               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.6341   -1.8130   -1.1545       HB  1  0   0.39   14   11 13               
    1.6341   -0.3510   -2.1206       HB  1  0   0.39   14   11 13               
    3.5313   -0.7874   -1.1917       CG  6  6  -1.42    0   16 16               
    3.8985    0.2382   -1.2290       HG  1  0   0.71   16   14 15               
    3.8985   -1.2239   -0.2629       HG  1  0   0.71   16   14 15               
    4.0796   -1.5749   -2.3835       CD  7 14   6.44    0    0  0               
    3.1835   -2.0873   -3.1571       OE218 24  -4.51    0    0  0               
    5.3043   -1.6818   -2.5453       OE117 26  -4.64    0   16 16               
    3.6219   -2.5827   -3.9070       HE2 1  0   2.71    0    0  0               
    3.3044    1.5435    0.0                                                     
PHENYLALANINE       PHE  F    0    0   0.000    F                                                       
   20    2-0.9335824 0.3583627-0.0697349 0.9975656                              
  -5   1                                                                        
   1.35       3    1    4                                                       
      0.292360-0.460991-0.837862       3  5  3         8                        
      0.992548-0.058693-0.106797       5 10 10        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 20               
    1.7765   -0.5114    0.9066       HA  1  0   0.26   11    7 10               
    1.9003   -0.7053   -1.2819       CB  6  6  -0.52    0    0  0               
    2.0013    1.4284    0.0          C   7 14   5.80   11    8 10               
    1.2356    2.3910    0.0          O  17 26  -4.95    8    0  0               
    1.4836   -1.7124   -1.2948       HB  1  0   0.32    0   11 20               
    1.4836   -0.1770   -2.1395       HB  1  0   0.32    0   11 20               
    3.4189   -0.7951   -1.4453       CG 10 11   0.26    0    0  0               
    3.9503   -1.3986   -2.5422       CD1 8 10  -0.19    0    0  0               
    4.2374   -0.2716   -0.4937       CD2 8 10  -0.19    0    0  0               
    3.2943   -1.8182   -3.3049       HD1 3  0   0.13    0    0  0               
    5.3597   -1.4820   -2.6938       CE1 8 10  -0.19    0    0  0               
    5.6468   -0.3550   -0.6453       CE2 8 10  -0.19    0    0  0               
    3.8115    0.2120    0.3854       HD2 3  0   0.13    0    0  0               
    5.7856   -1.9656   -3.5729       HE1 3  0   0.13    0    0  0               
    6.1782   -0.9585   -1.7422       CZ  8 10   0.19    0    0  0               
    6.3028    0.0646    0.1174       HE2 3  0   0.13    0    0  0               
    7.2601   -1.0225   -1.8585       HZ  3  0   0.06    0    0  0               
    3.3231    1.5208    0.0                                                     
GLYCINE             GLY  G    1    0   0.000    F                                                       
    7    0-0.9335824 0.3583627-0.0697349 0.9975656                              
   6                                                                            
                                     N  14 22  -4.43    0    7  7               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  6  -0.11    0    0  0               
    1.8202   -0.5343    0.8762       HA  1  0   0.71    0    7  7               
    1.8202   -0.5343   -0.8762       HA  1  0   0.71    0    0  0               
    2.0013    1.4284    0.0          C   7 14   5.80    0    0  0               
    1.2356    2.3910    0.0          O  17 26  -4.95    0    0  0               
    3.3231    1.5208    0.0                                                     
HISTIDINE (HID)     HIS  H    0    1     6.0    F
   17    2-0.9420621 0.3354387-0.0941078 0.9955620                              
  -7   1                                                                        
   1.35       3    1    4                                                       
      0.355103-0.537785-0.764650       3  5  3         8                        
      0.998443-0.032118-0.045627       5 10  7        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 17               
    1.7658   -0.4880    0.9231       HA  1  0   0.26   11    7 10               
    1.9963   -0.8228   -1.1699       CB  6  6  -0.51    0    0  0               
    1.9662    1.4413    0.0          C   7 14   5.80   11    8 10               
    1.1773    2.3850    0.0          O  17 26  -4.95    8    0  0               
    1.6134   -1.8405   -1.0938       HB  1  0   0.19    0   11 17               
    1.6134   -0.4071   -2.1019       HB  1  0   0.19    0   11 17               
    3.5040   -0.8713   -1.2388       CG 10 11   0.71    0    0  0               
    4.1876   -1.5636   -2.2231       ND114 20  -3.22    0    0  0               
    4.4515   -0.3061   -0.4368       CD2 8 10   1.03    0    0  0               
    3.7713   -2.0867   -2.9668       HD1 2  2   1.93    0    0  0               
    5.4873   -1.4156   -2.0126       CE1 8 10   2.45    0    0  0               
    5.6488   -0.6364   -0.9048       NE214 20  -3.09    0    0  0               
    4.2578    0.3120    0.4399       HD2 3  0   0.45    0    0  0               
    6.2871   -1.8416   -2.6184       HE1 3  0   0.26    0    0  0               
    3.2854    1.5660    0.0                                                     
ISOLEUCINE          ILE  I    0    0   0.000    F
   19    4-0.9437972 0.3305252-0.0993245 0.9950551                              
  -8   4                                                                        
   1.35       3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
  1.35        3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8  0   0                 
     -0.379217 0.310917-0.871508       5  9  3        11  1   1                 
      0.999962-0.005163-0.007059       5 10  3        14  0  -1                 
      0.350197-0.548498-0.759284      10 16  3        17  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   17   11 16               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  9  7  -0.06    0   17 19               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6625   -1.8692   -1.0179       HB  1  0   0.32   17   11 16               
    1.4086   -0.3635   -2.4951       CG2 6  5  -0.96   17   14 16               
    3.5188   -0.8471   -1.1725       CG1 6  6  -0.25    0   11 13               
    0.3225   -0.4528   -2.4713       HG2 1  0   0.32   14    0  0               
    1.6840    0.6781   -2.6602       HG2 1  0   0.32   14    0  0               
    1.8059   -0.9770   -3.3037       HG2 1  0   0.32   14    0  0               
    3.8906    0.1742   -1.2551       HG1 1  0   0.19    0   17 19               
    3.8906   -1.2463   -0.2289       HG1 1  0   0.19    0   17 19               
    4.0546   -1.6863   -2.3342       CD1 6  5  -0.96    0    0  0               
    3.7005   -2.7124   -2.2348       HD1 1  0   0.32    0    0  0               
    3.7005   -1.2695   -3.2771       HD1 1  0   0.32    0    0  0               
    5.1444   -1.6749   -2.3183       HD1 1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
LYSINE              LYS  K    0    1    10.5    F
   21    5-0.9437972 0.3305252-0.0993245 0.9950551                              
  -9   5                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
   1.35       3    1    7                                                       
  0.90        3    1    8                                                       
      0.350197-0.548499-0.759283       3  5  3         8                        
      0.999962-0.005163-0.007059       5 10  3        11                        
      0.350197-0.548498-0.759284      10 13  3        14                        
      0.999963-0.005098-0.007059      13 16  3        17                        
      0.342023-0.550331-0.761680      16 19  2        20                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.39   17   14 16               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0798       HB  1  0   0.19   14   11 13               
    1.6169   -0.4400   -2.1053       HB  1  0   0.19   14   11 13               
    3.5188   -0.8471   -1.1725       CG  6  6  -0.32   20   17 19               
    3.8906    0.1742   -1.2551       HG  1  0   0.26   17   14 16               
    3.8906   -1.2463   -0.2289       HG  1  0   0.26   17   14 16               
    4.0546   -1.6863   -2.3342       CD  6  6  -0.39    0   20 21               
    3.6827   -2.7076   -2.2516       HD  1  0   0.26   20   17 19               
    3.6827   -1.2871   -3.2778       HD  1  0   0.26   20   17 19               
    5.5845   -1.6941   -2.3450       CE  6  6   1.42    0    0  0               
    5.9587   -0.6738   -2.4289       HE  1  0  -0.06    0   20 21               
    5.9587   -2.0943   -1.4027       HE  1  0  -0.06    0   20 21               
    6.0907   -2.5086   -3.4723       NZ 14 15  -5.09    0    0  0               
    5.7789   -3.4718   -3.4151       HZ  2  2   1.93    0    0  0               
    7.1041   -2.5293   -3.5010       HZ  2  2   1.93    0    0  0               
    3.2771    1.5756    0.0                                                     
LEUCINE             LEU  L    0    0   0.000    F                                                       
   19    4-0.9437972 0.3305252-0.0993245 0.9950551                              
 -10   4                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
   1.35       3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8  0   0                 
      0.995394-0.056142-0.077710       5 10  3        11  0   0                 
      0.267203-0.564276-0.781150      10 12  3        14  1   0                 
      0.408367 0.911964-0.039477      10 13  3        17  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.38    0   14 19               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.5941   -1.8507   -1.0656       HB  1  0   0.28   14   11 13               
    1.5941   -0.4301   -2.0917       HB  1  0   0.28   14   11 13               
    3.5118   -0.9251   -1.2806       CG  9  7  -0.13    0    0  0               
    3.8975   -1.4120   -0.3849       HG  1  0   0.32    0   14 19               
    3.9206   -1.7884   -2.4757       CD1 6  5  -0.95    0   17 19               
    4.1366    0.4702   -1.3410       CD2 6  5  -0.95    0   14 16               
    3.5225   -2.7953   -2.3497       HD1 1  0   0.32   17    0  0               
    3.5225   -1.3524   -3.3920       HD1 1  0   0.32   17    0  0               
    5.0080   -1.8326   -2.5369       HD1 1  0   0.32   17    0  0               
    3.7480    1.0051   -2.2076       HD2 1  0   0.32    0    0  0               
    3.8873    1.0195   -0.4331       HD2 1  0   0.32    0    0  0               
    5.2196    0.3800   -1.4253       HD2 1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
METHIONINE          MET  M    0    0   0.000    F                                                       
   17    4-0.9335824 0.3583627-0.0697349 0.9975656                              
 -11   4                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
  1.00        3    1    6                                                       
  1.00        3    1    7                                                       
      0.333787-0.485681-0.807899       3  5  3         8                        
      0.999658-0.013464-0.022418       5 10  3        11                        
      0.317319-0.488639-0.812737      10 13  1        14                        
      0.989015 0.076190 0.126666      13 14  3        15                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7457   -0.5091    0.9183       HA  1  0   0.26   11    7 10               
    1.9637   -0.7431   -1.2361       CB  6  6  -0.13   15   14 14               
    2.0013    1.4284    0.0          C   7 14   5.80   11    8 10               
    1.2356    2.3910    0.0          O  17 26  -4.95    8    0  0               
    1.5826   -1.7643   -1.2341       HB  1  0   0.39   14   11 13               
    1.5826   -0.2624   -2.1371       HB  1  0   0.39   14   11 13               
    3.4932   -0.7637   -1.2704       CG  6  6  -1.55    0   15 17               
    3.8789    0.2557   -1.2752       HG  1  0   0.58   15   14 14               
    3.8789   -1.2461   -0.3722       HG  1  0   0.58   15   14 14               
    4.0596   -1.6359   -2.7211       SD 20 28   0.45    0    0  0               
    5.8250   -1.4999   -2.4950       CE  6  5  -2.45    0    0  0               
    6.1084   -0.4476   -2.4720       HE  1  0   0.71    0    0  0               
    6.1084   -1.9731   -1.5549       HE  1  0   0.71    0    0  0               
    6.3363   -1.9959   -3.3200       HE  1  0   0.71    0    0  0               
    3.3231    1.5208    0.0                                                     
ASPARAGINE          ASN  N    0    0   0.000    F                                                       
   14    3-0.9437972 0.3305252-0.0993245 0.9950551                              
 -12   2                                                                        
  1.35        3    1    4                                                       
   7.50       2   -1    6                                                       
      0.360012-0.453479-0.815321       3  5  3         8                        
      0.999999 0.000850 0.001503       5 10  2        11                        
      0.405136 0.444386 0.798991      10 11  2        13                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   13   11 12               
    1.7394   -0.5422    0.9011       HA  1  0   0.26   11    7 10               
    2.0038   -0.6938   -1.2474       CB  6  6  -1.55    0   13 14               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6375   -1.7196   -1.2891       HB  1  0   0.71   13   11 12               
    1.6375   -0.1881   -2.1409       HB  1  0   0.71   13   11 12               
    3.5338   -0.6925   -1.2451       CG  7 14   5.92    0    0  0               
    4.0726   -0.1015   -0.1825       ND214 22  -5.73    0    0  0               
    4.1821   -1.1949   -2.1483       OD117 26  -4.83    0   13 14               
    3.4834    0.2913    0.5236       HD2 2  2   2.58    0    0  0               
    5.0670   -0.0498   -0.0896       HD2 2  2   2.58    0    0  0               
    3.2771    1.5756    0.0                                                     
PROLINE-DOWN        PRO  P    1    0   0.000    F                                                       
   14    0-0.9252097 0.3794562-0.0471019 0.9988901                              
  13   0   3                                                                    
                                     N  14 22  -3.82    0    7  7               
   -0.5454    1.3705    0.0          CD 12  8   1.22    0    7  7               
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0               
    1.8412   -0.6843   -0.7605       HA  1  0   0.27    0    7  7               
    1.8274    1.4657   -0.2479       CB  6  8  -0.33    0    0  0               
    2.0418    1.4063    0.0          C   7 14   5.88    0    0  0               
    1.2981    2.3861    0.0          O  17 26  -4.89    0    8 14               
    2.7537    1.7400    0.2569       HB  1  0   0.30    0    0  0               
    1.9706    1.6687   -1.3092       HB  1  0   0.30    0    0  0               
    0.6530    2.2217    0.3050       CG  6  8  -0.44    0    0  0               
    0.7585    2.3825    1.3779       HG  1  0   0.32    0    0  0               
    0.5651    3.2048   -0.1575       HG  1  0   0.32    0    0  0               
   -1.3263    1.4922    0.7506       HD  5  0   0.07    0    0  0               
   -0.9863    1.6276   -0.9631       HD  5  0   0.07    0    0  0               
    3.3653    1.4687    0.0                                                     
GLUTAMINE           GLN  Q    0    0   0.000    F                                                       
   17    4-0.9378933 0.3469239-0.0818840 0.9966419                              
 -14   3                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
   7.50       2   -1    7                                                       
      0.358376-0.514654-0.778909       3  5  3         8                        
      1.000000 0.0      0.0            5 10  3        11                        
      0.358345-0.514676-0.778908      10 13  2        14                        
     -0.707148-0.389777-0.589929      13 14  2        16                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7427   -0.5017    0.9233       HA  1  0   0.26   11    7 10               
    2.0013   -0.7874   -1.1917       CB  6  6  -0.38   16   14 15               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.6341   -1.8130   -1.1545       HB  1  0   0.26   14   11 13               
    1.6341   -0.3510   -2.1206       HB  1  0   0.26   14   11 13               
    3.5313   -0.7874   -1.1917       CG  6  6  -1.42    0   16 17               
    3.8985    0.2382   -1.2290       HG  1  0   0.64   16   14 15               
    3.8985   -1.2239   -0.2629       HG  1  0   0.64   16   14 15               
    4.0796   -1.5749   -2.3835       CD  7 14   6.06    0    0  0               
    3.1391   -2.0933   -3.1681       NE214 22  -5.54    0    0  0               
    5.2772   -1.7032   -2.5777       OE117 26  -4.89    0   16 17               
    2.1732   -1.9506   -2.9521       HE2 2  2   2.38    0    0  0               
    3.3980   -2.6258   -3.9740       HE2 2  2   2.38    0    0  0               
    3.3044    1.5435    0.0                                                     
ARGININE            ARG  R    0    1    12.5    F
   23    7-0.9378933 0.3469239-0.0818840 0.9966419                              
 -15   6                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
  9.0         2   -1    8                                                       
 10.0         2   -1    9                                                       
 10.0         2   -1   10                                                       
      0.360000-0.483791-0.797713       3  5  3         8  0   0                 
      0.999999 0.000915 0.001503       5 10  3        11  0   0                 
      0.359989-0.483841-0.797688      10 13  3        14  0   0                 
      0.999815 0.010000 0.016420      13 16  2        17  0   0                 
      0.576441-0.423776-0.698663      16 18  2        19  0   0                 
      0.994152 0.055984 0.092347      18 20  1        21  1   0                 
     -0.411487-0.472672-0.779269      18 19  2        22  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7317   -0.5213    0.9158       HA  1  0   0.26   11    7 10               
    2.0038   -0.7402   -1.2205       CB  6  6  -0.39   17   14 16               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3881    0.0          O  17 26  -4.95    8    0  0               
    1.6375   -1.7668   -1.2235       HB  1  0   0.19   14   11 13               
    1.6375   -0.2685   -2.1323       HB  1  0   0.19   14   11 13               
    3.5338   -0.7388   -1.2182       CG  6  6  -0.39   19   17 18               
    3.9001    0.2878   -1.2152       HG  1  0   0.39   17   14 16               
    3.9001   -1.2106   -0.3064       HG  1  0   0.39   17   14 16               
    4.0846   -1.4791   -2.4387       CD  6  6   1.29   21   19 20               
    3.7230   -2.5073   -2.4444       HD  1  0   0.13   19   17 18               
    3.7230   -1.0090   -3.3532       HD  1  0   0.13   19   17 18               
    5.5643   -1.4643   -2.4144       NE 14 17  -4.51    0   21 23               
    6.0160   -1.0017   -1.6515       HE  2  2   2.19   21   19 20               
    6.3425   -2.0364   -3.3576       CZ 10 14   6.19    0    0  0               
    5.7870   -2.6745   -4.4096       NH214 22  -5.28    0   21 21               
    7.6548   -1.9625   -3.2357       NH114 22  -5.41    0   22 23               
    8.3002   -2.3586   -3.8888       HH1 2  2   1.16   22    0  0               
    4.7919   -2.7260   -4.4945       HH2 2  2   2.06    0    0  0               
    6.3705   -3.0956   -5.1040       HH2 2  2   2.06    0    0  0               
    3.3044    1.5435    0.0                                                     
SERINE              SER  S    0    0   0.000    F                                                       
   11    2-0.9396883 0.3420320-0.0871736 0.9961932                              
 -16   2                                                                        
  1.35        3    1    4                                                       
   0.3000     3    1    5                                                       
      0.360004-0.500202-0.787525       3  5  3         8                        
      0.999876-0.008491-0.013263       5 10  1        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 11               
    1.7416   -0.5122    0.9178       HA  1  0   0.26   11    7 10               
    2.0038   -0.7653   -1.2049       CB  6  6   1.67    0    0  0               
    1.9763    1.4377    0.0          C   7 14   5.80   11    8 10               
    1.1939    2.3868    0.0          O  17 26  -4.95    8    0  0               
    1.6328   -1.7901   -1.1839       HB  1  0   0.26    0   11 11               
    1.6328   -0.3109   -2.1235       HB  1  0   0.26    0   11 11               
    3.4286   -0.7774   -1.2238       OG 18 23  -3.99    0    0  0               
    3.7558   -1.2840   -2.0214       HG  4  1   2.19    0    0  0               
    3.2962    1.5532    0.0                                                     
THREONINE           THR  T    0    0   0.000    F                                                       
   14    3-0.9372817 0.3485727-0.0802284 0.9967765                              
 -17   3                                                                        
  1.35        3    1    4                                                       
  0.3000      3    1    5                                                       
   1.35       3    1    6                                                       
      0.309029-0.538644-0.783814       3  5  3         8  0   0                 
      0.997688 0.038526 0.056001       5 10  1        11  1   0                 
     -0.212020 0.438614-0.873307       5  9  3        12  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 14               
    1.7966   -0.4689    0.9220       HA  1  0   0.26   11    7 10               
    1.9258   -0.8241   -1.1992       CB  9  7   2.06    0    0  0               
    1.9863    1.4340    0.0          C   7 14   5.80   11    8 10               
    1.2106    2.3886    0.0          O  17 26  -4.95    8    0  0               
    1.5187   -1.8345   -1.1619       HB  1  0   0.19    0   11 14               
    1.6014   -0.1530   -2.5354       CG2 6  5  -1.22    0   11 11               
    3.3475   -0.7692   -1.1194       OG118 23  -4.00    0   12 14               
    3.7526   -1.2870   -1.8728       HG1 4  1   2.19   12    0  0               
    2.0917    0.8194   -2.5821       HG2 1  0   0.39    0    0  0               
    0.5230   -0.0208   -2.6232       HG2 1  0   0.39    0    0  0               
    1.9584   -0.7795   -3.3528       HG2 1  0   0.39    0    0  0               
    3.3070    1.5403    0.0                                                     
VALINE              VAL  V    0    0   0.000    F                                                       
   16    3-0.9437972 0.3305252-0.0993245 0.9950551                              
 -18   3                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
      0.342016-0.533775-0.773375       3  5  3         8  0   0                 
      0.999849-0.009869-0.014314       5 10  3        11  1   0                 
     -0.367463-0.929901 0.015948       5  9  3        14  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 16               
    1.7819   -0.4870    0.9180       HA  1  0   0.26   11    7 10               
    1.9763   -0.8167   -1.1833       CB  9  7   0.10    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6329   -0.3367   -2.0997       HB  1  0   0.21    0   11 16               
    1.4141   -2.2394   -1.1589       CG2 6  5  -0.92    0   11 13               
    3.5061   -0.8318   -1.2052       CG1 6  5  -0.92    0   14 16               
    3.8783    0.1889   -1.2932       HG1 1  0   0.32   14    0  0               
    3.8783   -1.2761   -0.2821       HG1 1  0   0.32   14    0  0               
    3.8514   -1.4191   -2.0561       HG1 1  0   0.32   14    0  0               
    1.7137   -2.7326   -0.2341       HG2 1  0   0.32    0    0  0               
    0.3262   -2.2013   -1.2144       HG2 1  0   0.32    0    0  0               
    1.8021   -2.7980   -2.0107       HG2 1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
TRYPTOPHAN          TRP  W    0    0   0.000    F
   24    2-0.9510543 0.3090237-0.1218886 0.9925438                              
 -19   1                                                                        
  1.35        3    1    4                                                       
      0.358379-0.527274-0.770420       3  5  3         8                        
      0.998628-0.029608-0.043203       5 10 14        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 24               
    1.7862   -0.5002    0.9093       HA  1  0   0.26   11    7 10               
    2.0013   -0.8067   -1.1787       CB  6  6  -0.39    0    0  0               
    1.9258    1.4551    0.0          C   7 14   5.80   11    8 10               
    1.1108    2.3763    0.0          O  17 26  -4.95    8    0  0               
    1.6202   -1.8261   -1.1167       HB  1  0   0.19    0   11 24               
    1.6202   -0.3799   -2.1065       HB  1  0   0.19    0   11 24               
    3.5292   -0.8520   -1.2448       CG 10 11  -0.32    0    0  0               
    4.2978   -1.4719   -2.1507       CD1 8 10   1.10    0    0  0               
    4.4485   -0.2236   -0.3267       CD210 12   0.06    0    0  0               
    4.2018    0.5582    0.8155       CE3 8 10  -1.03    0    0  0               
    5.7342   -0.5067   -0.7404       CE210 12   1.93    0    0  0               
    5.6397   -1.2900   -1.8848       NE114 22  -3.61    0    0  0               
    3.9116   -2.0476   -2.9918       HD1 3  0   0.00    0    0  0               
    3.1962    0.7957    1.1626       HE3 3  0   1.03    0    0  0               
    5.3514    1.0094    1.4749       CZ3 8 10  -0.26    0    0  0               
    6.8740   -0.0475   -0.0695       CZ2 8 10  -0.77    0    0  0               
    6.4035   -1.6546   -2.4174       HE1 2  2   1.68    0    0  0 
    5.2167    1.6203    2.3675       HZ3 3  0   0.13    0    0  0               
    6.6525    0.7332    1.0713       CH2 8 10  -0.06    0    0  0               
    7.8795   -0.2851   -0.4166       HZ2 3  0   0.39    0    0  0               
    7.4966    1.1227    1.6404       HH2 3  0   0.13    0    0  0               
    3.2409    1.6166    0.0                                                     
TYROSINE            TYR  Y    0   -1    10.1    F
   21    3-0.9335824 0.3583627-0.0697349 0.9975656                              
 -20   2                                                                        
  1.35        3    1    4                                                       
  1.75        2   -1    6                                                       
      0.275629-0.454523-0.847017       3  5  3         8                        
      0.990269-0.065817-0.122615       5 10 10        11                        
      0.990267-0.065807-0.122643      18 20  1        21                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   21   11 20               
    1.7894   -0.5104    0.9024       HA  1  0   0.26   11    7 10               
    1.8747   -0.6954   -1.2959       CB  6  6  -0.52    0   21 21               
    2.0013    1.4284    0.0          C   7 14   5.80   11    8 10               
    1.2356    2.3910    0.0          O  17 26  -4.95    8    0  0               
    1.4494   -1.6989   -1.3128       HB  1  0   0.32   21   11 20               
    1.4494   -0.1548   -2.1414       HB  1  0   0.32   21   11 20               
    3.3898   -0.7961   -1.4835       CG 10 11   0.26    0   21 21               
    3.9068   -1.4012   -2.6111       CD1 8 10  -0.13    0   21 21               
    4.2394   -0.2819   -0.5253       CD2 8 10  -0.13    0   21 21               
    3.2356   -1.8074   -3.3679       HD1 3  0   0.13    0   21 21               
    5.3328   -1.4960   -2.7877       CE1 8 10  -0.77    0   21 21               
    5.6654   -0.3767   -0.7019       CE2 8 10  -0.77    0   21 21               
    3.8311    0.1960    0.3652       HD2 3  0   0.13    0   21 21               
    5.7543   -1.9713   -3.6734       HE1 3  0   0.39    0   21 21               
    6.1417   -0.9790   -1.8244       CZ 10 13   2.90    0    0  0               
    6.3477    0.0253    0.0471       HE2 3  0   0.39    0   21 21               
    7.4885   -1.0685   -1.9912       OH 18 23  -4.25    0    0  0               
    7.9579   -0.6510   -1.2132       HH  4  1   2.12    0    0  0               
    3.3231    1.5208    0.0                                                     
CYSTEINE            CYX  C    0    0   0.000    F                                                        
   11    2-0.9494258 0.3139916-0.1166749 0.9931702                              
 -21   2                                                                        
  1.35        3    1    4                                                       
  0.750       3    1    5                                                       
      0.369731-0.515152-0.773251       3  5  3         8                        
      0.999560 0.016448 0.024700       5 10  1        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 11               
    1.7661   -0.5112    0.9103       HA  1  0   0.26   11    7 10               
    2.0187   -0.7882   -1.1831       CB  6  6  -1.35    0    0  0               
    1.9334    1.4526    0.0          C   7 14   5.80   11    8 10               
    1.1232    2.3781    0.0          O  17 26  -4.95    8    0  0               
    1.6627   -1.8178   -1.1483       HB  1  0   0.71    0   11 11               
    1.6627   -0.3594   -2.1199       HB  1  0   0.71    0   11 11               
    3.8479   -0.7581   -1.1379       SG 20 28   0.19    0    0  0               
    4.0261   -1.4888   -2.2348       HG  3  4   0.13    0    0  0               
    3.2494    1.6072    0.0                                                     
HYDROXYPRO-DOWN     HPD  P<   1    0   0.000    F 
   15    1-0.9252097 0.3794562-0.0471019 0.9988901
 -22   1   3                                                                    
  0.300       3    1    4                                                       
     -0.113157 0.889346-0.443011      10 11  1        15                        
                                     N  14 22  -3.82    0    7  7               
   -0.5454    1.3705    0.0          CD212  8   0.84    0    7  7               
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0               
    1.8412   -0.6843   -0.7605       HA  1  0   0.28    0    7  7               
    1.8274    1.4657   -0.2479       CB  6  8  -0.74    0    0  0               
    2.0418    1.4063    0.0          C   7 14   5.86    0   15 15               
    1.2981    2.3861    0.0          O  17 26  -4.86   15    8 14               
    2.7537    1.7400    0.2569       HB  1  0   0.40    0   15 15               
    1.9706    1.6687   -1.3092       HB  1  0   0.40    0   15 15               
    0.6530    2.2217    0.3050       CG  9  9   2.27    0    0  0               
    0.5870    3.4773   -0.3418       OD118 23  -4.16    0    0  0
    0.6897    2.3935    1.3807       HG  1  0   0.07    0   15 15
   -1.3263    1.4922    0.7506       HD2 5  0   0.29    0   15 15               
   -0.9863    1.6276   -0.9631       HD2 5  0   0.29    0   15 15               
   -0.1885    4.0024    0.0088       HD1 4  1   2.15    0    0  0
    3.3653    1.4687    0.0                                                     
NORLEUCINE          NOR  N<   0    0   0.000    F                                                        
   19    4-0.9437972 0.3305252-0.0993245 0.9950551                              
 -23   4                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
  1.35        3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8                        
      0.999962-0.005163-0.007059       5 10  3        11                        
      0.350197-0.548498-0.759284      10 13  3        14                        
      0.999963-0.005098-0.007059      13 16  3        17                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.39   17   14 16               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0791       HB  1  0   0.26   14   11 13               
    1.6169   -0.4400   -2.1053       HB  1  0   0.26   14   11 13               
    3.5188   -0.8471   -1.1725       CG  6  6  -0.32    0   17 19               
    3.8906    0.1742   -1.2551       HG  1  0   0.26   17   14 16               
    3.8906   -1.2463   -0.2289       HG  1  0   0.26   17   14 16               
    4.0546   -1.6863   -2.3342       CD  6  6  -0.45    0    0  0               
    3.6827   -2.7076   -2.2516       HD  1  0   0.26    0   17 19               
    3.6827   -1.2870   -3.2778       HD  1  0   0.26    0   17 19               
    5.5845   -1.6941   -2.3450       CE  6  5  -0.97    0    0  0               
    5.9523   -0.6736   -2.4522       HE  1  0   0.32    0    0  0               
    5.9523   -2.1165   -1.4099       HE  1  0   0.32    0    0  0               
    5.9389   -2.2977   -3.1806       HE  1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
ORNITHINE           ORN  O    0    1     9.5    F  ! Warning! pKa Approximate only.
   18    4-0.9378933 0.3469239-0.0818840 0.9966419                              
 -24   4                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
  0.90        3    1    7                                                       
      0.305684-0.481239-0.821564       3  5  3         8                        
      0.998440-0.028236-0.048170       5 10  3        11                        
      0.305684-0.481239-0.821564      10 13  3        14                        
      0.998892-0.023783-0.040607      13 16  2        17                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7815   -0.5049    0.9084       HA  1  0   0.26   11    7 10               
    1.9207   -0.7363   -1.2570       CB  6  6  -0.39   17   14 16               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.5242   -1.7516   -1.2568       HB  1  0   0.26   14   11 13               
    1.5242   -0.2395   -2.1425       HB  1  0   0.26   14   11 13               
    3.4483   -0.7795   -1.3307       CG  6  6  -0.32    0   17 18               
    3.8448    0.2359   -1.3309       HG  1  0   0.26   17   14 16               
    3.8448   -1.2762   -0.4452       HG  1  0   0.26   17   14 16               
    3.9160   -1.5158   -2.5877       CD  6  6   1.41    0    0  0               
    3.5218   -2.5320   -2.5889       HD  1  0  -0.06    0   17 18               
    3.5218   -1.0199   -3.4747       HD  1  0  -0.06    0   17 18               
    5.3944   -1.5510   -2.6478       NE 14 15  -5.09    0    0  0               
    5.7960   -0.6202   -2.6696       HE  2  2   1.93    0    0  0               
    5.7296   -2.0347   -3.4736       HE  2  2   1.93    0    0  0               
    3.3044    1.5435    0.0                                                     
HISTIDINE (HIE)     HIE  H-   0    1     6.0    F  !Check if pKa is the same for both forms
   17    2-0.9420621 0.3354387-0.0941078 0.9955620                              
 -26   1                                                                        
  1.35        3    1    4                                                       
      0.355103-0.537785-0.764650       3  5  3         8                        
      0.998443-0.032118-0.045627       5 10  7        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 17               
    1.7658   -0.4880    0.9231       HA  1  0   0.26   11    7 10               
    1.9963   -0.8228   -1.1699       CB  6  6  -0.97    0    0  0               
    1.9662    1.4413    0.0          C   7 14   5.80   11    8 10               
    1.1773    2.3850    0.0          O  17 26  -4.95    8    0  0               
    1.6134   -1.8405   -1.0938       HB  1  0   0.53    0   11 17               
    1.6134   -0.4071   -2.1019       HB  1  0   0.53    0   11 17               
    3.5040   -0.8713   -1.2388       CG 10 11   1.29    0    0  0               
    4.1876   -1.5636   -2.2231       ND114 20  -2.97    0    0  0               
    4.4515   -0.3061   -0.4368       CD2 8 10   0.69    0    0  0               
    4.2578    0.3120    0.4399       HD2 3  0   0.23    0    0  0               
    5.6488   -0.6364   -0.9048       NE214 20  -3.28    0    0  0               
    5.4873   -1.4156   -2.0126       CE1 8 10   2.35    0    0  0               
    6.2871   -1.8416   -2.6184       HE1 3  0   0.14    0    0  0               
    6.5236   -0.3132   -0.5438       HE2 2  2   1.85    0    0  0               
    3.2854    1.5660    0.0                                                     
BENZYL-ASPARTATE    BZD  B<   0    0   0.000    F                                                        
   26    5-0.9437972 0.3305252-0.0993245 0.9950551                              
 -30   1                                                                        
  1.35        3    1    4                                                       
      0.360012-0.453479-0.815321       3  5  3         8                        
      0.997682-0.033073-0.059480       5 10  2        11                        
      0.360001-0.453531-0.815297      10 12  1        13                        
      0.998721-0.024551-0.044205      12 13  3        14                        
      0.294014-0.464592-0.835291      13 16 10        17                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   13   11 12               
    1.7394   -0.5422    0.9011       HA  1  0   0.51   11    7 10               
    2.0038   -0.6938   -1.2474       CB  6  6  -1.21   14   13 13               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6190   -1.7132   -1.2776       H2B 1  0   0.71   13   11 12               
    1.6190   -0.1818   -2.1294       H2B 1  0   0.71   13   11 12               
    3.5302   -0.7444   -1.3384       CG  7 14   6.18   17   14 16               
    4.2219   -0.2441   -0.4389       O  17 26  -4.64   14   13 13               
    4.0198   -1.3612   -2.4472       OD 19 24  -4.19    0   17 26               
    5.4680   -1.3968   -2.5113       CE  6  6   1.29    0    0  0               
    5.8663   -0.3824   -2.4901       H2E 1  0   0.39    0   17 26               
    5.8663   -1.9139   -1.6383       H2E 1  0   0.39    0   17 26               
    5.9208   -2.1123   -3.7977       CZ 10 11   0.21    0    0  0               
    4.9950   -2.5965   -4.6683       CN1 8 10  -0.39    0    0  0               
    7.2465   -2.2599   -4.0630       CN2 8 10  -0.39    0    0  0               
    3.9325   -2.4782   -4.4556       HN1 3  0   0.39    0    0  0               
    5.4126   -3.2562   -5.8544       CT1 8 10  -0.26    0    0  0               
    7.6640   -2.9196   -5.2491       CT2 8 10  -0.26    0    0  0               
    7.9885   -1.8717   -3.3652       HN2 3  0   0.39    0    0  0               
    4.6706   -3.6444   -6.5522       HT1 3  0   0.39    0    0  0               
    6.7382   -3.4038   -6.1197       CI  8 10  -0.35    0    0  0               
    8.7265   -3.0379   -5.4618       HT2 3  0   0.39    0    0  0               
    7.0587   -3.9102   -7.0302       HI  3  0   0.39    0    0  0               
    3.2771    1.5756    0.0                                                     
ORNITHINE +         OR+  O+   0    1     9.5    F  ! Warning! pKa Approximate only.
   19    4-0.9378933 0.3469239-0.0818840 0.9966419                              
 -25   4                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
  0.90        3    1    7                                                       
      0.305684-0.481239-0.821564       3  5  3         8                        
      0.998440-0.028236-0.048170       5 10  3        11                        
      0.305684-0.481239-0.821564      10 13  3        14                        
      0.998892-0.023783-0.040607      13 16  3        17                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7815   -0.5049    0.9084       HA  1  0   0.26   11    7 10               
    1.9207   -0.7363   -1.2570       CB  6  6  -0.38   17   14 16               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.5242   -1.7516   -1.2568       HB  1  0   0.19   14   11 13               
    1.5242   -0.2395   -2.1425       HB  1  0   0.19   14   11 13               
    3.4483   -0.7795   -1.3307       CG  6  6  -1.29    0   17 19               
    3.8448    0.2359   -1.3309       HG  1  0   1.29   17   14 16               
    3.8448   -1.2762   -0.4452       HG  1  0   1.29   17   14 16               
    3.9160   -1.5158   -2.5877       CD  6  6   0.64    0    0  0               
    3.5218   -2.5320   -2.5889       HD  1  0   1.55    0   17 19               
    3.5218   -1.0199   -3.4747       HD  1  0   1.55    0   17 19               
    5.3944   -1.5510   -2.6478       NE 15 16  -4.12    0    0  0               
    5.7495   -0.6164   -2.6677       HE  2  3   4.12    0    0  0               
    5.7495   -2.0255   -1.8423       HE  2  3   4.12    0    0  0               
    5.6830   -2.0349   -3.4740       HE  2  3   4.12    0    0  0               
    3.3044    1.5435    0.0                                                     
HISTIDINE+ (HIP)    HI+  H+   0    1     6.0    F          
   18    2-0.9420621 0.3354387-0.0941078 0.9955620                              
 -27   1                                                                        
  1.35        3    1    4                                                       
      0.355103-0.537785-0.764650       3  5  3         8                        
      0.998443-0.032118-0.045627       5 10  8        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 18               
    1.7658   -0.4880    0.9231       HA  1  0   0.26   11    7 10               
    1.9963   -0.8228   -1.1699       CB  6  6  -0.64    0    0  0               
    1.9662    1.4413    0.0          C   7 14   5.80   11    8 10               
    1.1773    2.3850    0.0          O  17 26  -4.95    8    0  0               
    1.6134   -1.8405   -1.0938       HB  1  0   0.84    0   11 18               
    1.6134   -0.4071   -2.1019       HB  1  0   0.84    0   11 18               
    3.5040   -0.8713   -1.2388       CG 10 11   1.93    0    0  0               
    4.1876   -1.5636   -2.2231       ND115 21  -2.58    0    0  0               
    4.4515   -0.3061   -0.4368       CD2 8 10   1.29    0    0  0               
    3.7713   -2.0867   -2.9668       HD1 2  3   3.54    0    0  0               
    5.4873   -1.4156   -2.0126       CE1 8 10   3.54    0    0  0               
    5.6488   -0.6364   -0.9048       NE215 21  -2.58    0    0  0               
    4.2578    0.3120    0.4399       HD2 3  0   1.74    0    0  0               
    6.2871   -1.8416   -2.6184       HE1 3  0   1.93    0    0  0               
    6.5236   -0.3132   -0.5438       HE2 2  3   3.42    0    0  0               
    3.2854    1.5660    0.0                                                     
LYSINE +            LY+  K+   0    1    10.5    F 
   22    5-0.9437972 0.3305252-0.0993245 0.9950551                              
 -28   5                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
   1.35       3    1    7                                                       
  0.90        3    1    8                                                       
      0.350197-0.548499-0.759283       3  5  3         8                        
      0.999962-0.005163-0.007059       5 10  3        11                        
      0.350197-0.548498-0.759284      10 13  3        14                        
      0.999963-0.005098-0.007059      13 16  3        17                        
      0.342023-0.550331-0.761680      16 19  3        20                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.39   17   14 16               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0798       HB  1  0   0.19   14   11 13               
    1.6169   -0.4400   -2.1053       HB  1  0   0.19   14   11 13               
    3.5188   -0.8471   -1.1725       CG  6  6  -0.32   20   17 19               
    3.8906    0.1742   -1.2551       HG  1  0   0.26   17   14 16               
    3.8906   -1.2463   -0.2289       HG  1  0   0.26   17   14 16               
    4.0546   -1.6863   -2.3342       CD  6  6  -1.48    0   20 22               
    3.6827   -2.7076   -2.2516       HD  1  0   1.29   20   17 19               
    3.6827   -1.2871   -3.2778       HD  1  0   1.29   20   17 19               
    5.5845   -1.6941   -2.3450       CE  6  6   0.64    0    0  0               
    5.9587   -0.6738   -2.4289       HE  1  0   1.55    0   20 22               
    5.9587   -2.0943   -1.4027       HE  1  0   1.55    0   20 22               
    6.0907   -2.5086   -3.4723       NZ 15 16  -4.12    0    0  0               
    5.7617   -3.4483   -3.3787       HZ  2  3   4.12    0    0  0               
    5.7617   -2.1246   -4.3351       HZ  2  3   4.12    0    0  0               
    7.0907   -2.5032   -3.4648       HZ  2  3   4.12    0    0  0               
    3.2771    1.5756    0.0                                                     
ARGININE +          AR+  R+   0    1    12.5    F
   24    7-0.9378933 0.3469239-0.0818840 0.9966419                              
 -29   6                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
  9.0         2   -1    8                                                       
 10.0         2   -1    9                                                       
 10.0         2   -1   10                                                       
      0.360000-0.483791-0.797713       3  5  3         8  0   0                 
      0.999999 0.000915 0.001503       5 10  3        11  0   0                 
      0.359989-0.483841-0.797688      10 13  3        14  0   0                 
      0.999815 0.010000 0.016420      13 16  2        17  0   0                 
      0.576439-0.423747-0.698682      16 18  2        19  0   0                 
      0.995886 0.047014 0.077462      18 20  2        21  1   0                 
     -0.419417-0.470836-0.776146      18 19  2        23  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7317   -0.5213    0.9158       HA  1  0   0.26   11    7 10               
    2.0038   -0.7402   -1.2205       CB  6  6  -0.39   17   14 16               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3881    0.0          O  17 26  -4.95    8    0  0               
    1.6375   -1.7668   -1.2235       HB  1  0   0.19   14   11 13               
    1.6375   -0.2685   -2.1323       HB  1  0   0.19   14   11 13               
    3.5338   -0.7388   -1.2182       CG  6  6  -0.39   19   17 18               
    3.9001    0.2878   -1.2152       HG  1  0   0.39   17   14 16               
    3.9001   -1.2106   -0.3064       HG  1  0   0.39   17   14 16               
    4.0846   -1.4791   -2.4387       CD  6  6   1.56   21   19 20               
    3.7230   -2.5073   -2.4444       HD  1  0   0.14   19   17 18               
    3.7230   -1.0090   -3.3532       HD  1  0   0.14   19   17 18               
    5.5643   -1.4643   -2.4144       NE 14 17  -3.86    0   21 24               
    6.0160   -1.0017   -1.6515       HE  2  2   2.97   21   19 20               
    6.3367   -2.0321   -3.3506       CZ 10 14   7.48    0    0  0               
    5.7747   -2.6630   -4.3906       NH215 21  -5.01    0   21 22               
    7.6712   -1.9691   -3.2468       NH115 21  -5.01    0   23 24               
    8.0907   -1.4983   -2.4706       HH1 2  3   3.62   23    0  0               
    8.2477   -2.3929   -3.9454       HH1 2  3   3.62   23    0  0               
    4.7788   -2.7101   -4.4681       HH2 2  3   3.62    0    0  0               
    6.3512   -3.0868   -5.0893       HH2 2  3   3.62    0    0  0               
    3.3044    1.5435    0.0                                                     
ASPARTATE           AS-  D-   1   -1     3.9    F
   12    2-0.9437972 0.3305252-0.0993245 0.9950551                              
 -31   2                                                                        
   1.35       3    1    4                                                       
  4.00        2   -1    6                                                       
      0.360012-0.453479-0.815321       3  5  3         8                        
      0.997682-0.033073-0.059480       5 10  2        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7  -0.77    0   11 12               
    1.7394   -0.5422    0.9011       HA  1  0   0.31   11    7 10               
    2.0038   -0.6938   -1.2474       CB  6  6  -2.19    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6190   -1.7132   -1.2776       HB  1  0  -0.26    0   11 12               
    1.6190   -0.1818   -2.1294       HB  1  0  -0.26    0   11 12               
    3.5302   -0.7444   -1.3384       CG  7 14   6.44    0    0  0               
    4.1722   -0.2231   -0.4011       OD217 27  -7.34    0    0  0               
    4.0206   -1.3033   -2.3432       OD117 27  -7.34    0    0  0               
    3.2771    1.5756    0.0                                                     
GLUTAMATE           GL-  E-   0   -1     4.3    F
   15    3-0.9378933 0.3469239-0.0818840 0.9966419                              
 -32   3                                                                        
   1.35       3    1    4                                                       
  1.35        3    1    5                                                       
   4.00       2   -1    7                                                       
      0.358376-0.514654-0.778909       3  5  3         8                        
      1.000000 0.0      0.0            5 10  3        11                        
      0.358345-0.514676-0.778908      10 13  2        14                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7427   -0.5017    0.9233       HA  1  0   0.26   11    7 10               
    2.0013   -0.7874   -1.1917       CB  6  6  -1.54    0   14 15               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.6341   -1.8130   -1.1545       HB  1  0   0.26   14   11 13               
    1.6341   -0.3510   -2.1206       HB  1  0   0.26   14   11 13               
    3.5313   -0.7874   -1.1917       CG  6  6  -2.19    0    0  0               
    3.8985    0.2382   -1.2290       HG  1  0  -0.52    0   14 15               
    3.8985   -1.2239   -0.2629       HG  1  0  -0.52    0   14 15               
    4.0796   -1.5749   -2.3835       CD  7 14   6.44    0    0  0               
    3.2432   -2.0870   -3.1585       OE217 27  -7.34    0    0  0               
    5.3227   -1.6469   -2.4925       OE117 27  -7.34    0    0  0               
    3.3044    1.5435    0.0                                                     
PROLINE-UP          PRU  P%   1    0   0.000    F                                                        
   14    0-0.9252097 0.3794562-0.0471019 0.9988901                              
  13   0   2                                                                    
                                     N  14 22  -3.82    0    7  7               
   -0.5454    1.3705    0.0          CD 12  8   1.22    0    7  7               
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0               
    1.8404   -0.4511   -0.9186       HA  1  0   0.27    0    7  7               
    1.8274    1.4775    0.1631       CB  6  8  -0.33    0    0  0               
    2.0418    1.4063    0.0          C   7 14   5.88    0    0  0               
    1.2981    2.3861    0.0          O  17 26  -4.89    0    8 14               
    1.9578    1.7459    1.2115       HB  1  0   0.30    0    0  0               
    2.7595    1.7213   -0.3466       HB  1  0   0.30    0    0  0               
    0.6399    2.2031   -0.4593       CG  6  8  -0.44    0    0  0               
    0.5687    3.2337   -0.1116       HG  1  0   0.32    0    0  0               
    0.7122    2.2379   -1.5464       HG  1  0   0.32    0    0  0               
   -0.8902    1.6689    0.9900       HD  5  0   0.07    0    0  0               
   -1.3948    1.4681   -0.6761       HD  5  0   0.07    0    0  0               
    3.3653    1.4687    0.0                                                     
AZETIDIN            AZE  P*   1    0   0.000    F          
   11    0-0.9205049 0.3907311-0.0348995 0.9993908
  13   0   3
                                     N  14     -3.67    0    7  7
   -0.1526    1.4520    0.0          CG  6      1.03    0    7  7
    1.4530    0.0000    0.0          CA  9      0.64    0    0  0
    1.8963   -0.4368   -0.8948       HA  1      0.51    0    7  7
    1.3993    1.5391    0.0          CB  6     -0.58    0    0  0
    2.0508    1.4084    0.0          C   7      5.86    0    0  0
    1.3191    2.3971    0.0          O  17     -4.95    0    8 11
    1.8102    1.9892   -0.9037       HB  1      0.32    0    0  0
    1.8102    1.9892    0.9037       HB  1      0.32    0    0  0
   -0.6168    1.8470   -0.9037       HG  1      0.26    0    0  0
   -0.6168    1.8470    0.9037       HG  1      0.26    0    0  0
    3.3750    1.4547    0.0
HYDROXYPRO-UP       HPU  P>   1    0   0.000    F       
   15    1-0.9252097 0.3794562-0.0471019 0.9988901                              
 -22   1   2                                                                    
  0.300       3    1    4                                                       
      0.037058-0.012801-0.999231      10 11  1        15                        
                                     N  14 22  -3.82    0    7  7               
   -0.5454    1.3705    0.0          CD212  8   0.84    0    7  7               
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0               
    1.8404   -0.4511   -0.9186       HA  1  0   0.28    0    7  7               
    1.8274    1.4775    0.1631       CB  6  8  -0.74    0    0  0               
    2.0418    1.4063    0.0          C   7 14   5.86    0   15 15               
    1.2981    2.3861    0.0          O  17 26  -4.86   15    8 14               
    1.9578    1.7459    1.2115       HB  1  0   0.40    0   15 15               
    2.7595    1.7213   -0.3466       HB  1  0   0.40    0   15 15               
    0.6399    2.2031   -0.4593       CG  9  9   2.27    0    0  0               
    0.6442    2.2345   -1.8729       OD118 23  -4.16    0    0  0
    0.6139    3.2194   -0.0660       HG  1  0   0.07    0   15 15
   -0.8902    1.6689    0.9900       HD2 5  0   0.29    0   15 15               
   -1.3948    1.4681   -0.6761       HD2 5  0   0.29    0   15 15               
   -0.1611    2.7244   -2.2067       HD1 4  1   2.15    0    0  0
    3.3653    1.4687    0.0                                                     
TYROSINE -          TY-  Y-   0   -1    10.1    F
   20    2-0.9335824 0.3583627-0.0697349 0.9975656
 -36   1
  1.35        3    1    4
      0.275629-0.454523-0.847017       3  5  3         8
      0.990269-0.065817-0.122615       5 10 10        10
                                     N  14 22  -4.59   11    7 10
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6
    1.4530    0.0       0.0          CA  9  7   0.82   21   11 20
    1.7894   -0.5104    0.9024       HA  1  0   0.26   11    7 10
    1.8747   -0.6954   -1.2959       CB  6  6  -0.52    0    0  0
    2.0013    1.4284    0.0          C   7 14   5.80   11    8 10
    1.2356    2.3910    0.0          O  17 26  -4.95    8    0  0
    1.4494   -1.6989   -1.3128       HB  1  0   0.32   21   11 20
    1.4494   -0.1548   -2.1414       HB  1  0   0.32   21   11 20
    3.3898   -0.7961   -1.4835       CG 10 11   0.26    0    0  0
    3.9068   -1.4012   -2.6111       CD1 8 10  -1.13    0    0  0
    4.2394   -0.2819   -0.5253       CD2 8 10  -1.13    0    0  0
    3.2356   -1.8074   -3.3679       HD1 3  0   0.13    0    0  0
    5.3328   -1.4960   -2.7877       CE1 8 10  -2.27    0    0  0
    5.6654   -0.3767   -0.7019       CE2 8 10  -2.27    0    0  0
    3.8311    0.1960    0.3652       HD2 3  0   0.13    0    0  0
    5.7543   -1.9713   -3.6734       HE1 3  0   0.39    0    0  0
    6.1417   -0.9790   -1.8244       CZ 10 13   0.90    0    0  0
    6.3477    0.0253    0.0471       HE2 3  0   0.39    0    0  0
    7.4885   -1.0685   -1.9912       OH 18 23  -8.01    0    0  0
    3.3231    1.5208    0.0                                                     
AMINOBUTYRIC ACID   ABU  Z<   0    0   0.000    F
   13    2-0.9437975 0.3305240-0.0993239 0.9950551                              
 -33   2   0                                                                    
    1.35      3    1    4                                                       
    1.35      3    1    5                                                       
      0.350197-0.548499-0.759284       3  5  3         8                        
      0.999963-0.005098-0.007059       5 10  3        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.25    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0791       HB  1  0   0.32    0   11 13               
    1.6169   -0.4399   -2.1053       HB  1  0   0.32    0   11 13               
    3.5187   -0.8470   -1.1725       CG  9  5  -0.96    0    0  0               
    3.8865    0.1734   -1.2798       HG  1  0   0.32    0    0  0               
    3.8865   -1.2694   -0.2374       HG  1  0   0.32    0    0  0               
    3.8731   -1.4506   -2.0081       HG  1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
AMINOISOBUTYRIC     AIB  Z>   1    0   0.000    F                                                   
   13    2-0.9437972 0.3305252-0.0993245 0.9950551                              
 -38   2                                                                        
  1.35        3    1    4                                                       
  1.35        3    1    5                                                       
      0.333790-0.520653-0.785815       3  5  3         8                        
      0.296684-0.465756 0.833696       3  4  3        11                        
                                     N  14 22  -4.59    0    7 13               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  8   1.45    0    0  0               
    1.964    -0.643     1.291        CB2 6  5  -1.70    0    7 10               
    1.9637   -0.7966   -1.2023       CB  6  5  -1.70    0   11 13               
    1.9587    1.4440    0.0          C   7 14   5.80    0    8 13               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6006   -1.8224   -1.1392       HB  1  0   0.57   11    0  0               
    1.6006   -0.3386   -2.1223       HB  1  0   0.57   11    0  0               
    3.0537   -0.7963   -1.2019       HB  1  0   0.57   11    0  0               
    1.601    -0.075     2.148        HB2 1  0   0.57    0    0  0               
    1.601    -1.669     1.354        HB2 1  0   0.57    0    0  0               
    3.054    -0.643     1.291        HB2 1  0   0.57    0    0  0               
    3.2771    1.5756    0.0                                                     
SERINOLA            SLA  S<   0    0   0.000    F                                                 
   27    7-0.9396883 0.3420320-0.0871736 0.9961932                              
 -39   6                                                                        
  1.35        3    1    4                                                       
   0.3000     3    1    5                                                       
   4.0000     2   -1    6                                                       
   4.0000     2   -1    7                                                       
  20.0000     2   -1    8                                                       
   1.3500     3    1   10                                                       
      0.360004-0.500202-0.787525       3  5  3         8                        
      0.999876-0.008491-0.013263       5 10  1        11                        
      0.318407-0.508067-0.800303      10 11  2        12                        
     -0.662007-0.402783-0.632070      11 13  2        14                        
      0.318046-0.508116-0.800415      13 15  2        16                        
     -0.662378-0.402769-0.631690      15 17  7        18                        
     -0.949805-0.167182-0.264427      21 24  3        25                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   12   11 11               
    1.7416   -0.5122    0.9178       HA  1  0   0.26   11    7 10               
    2.0038   -0.7653   -1.2049       CB  6  6   1.67   14   12 13               
    1.9763    1.4377    0.0          C   7 14   5.80   11    8 10               
    1.1939    2.3868    0.0          O  17 26  -4.95    8    0  0               
    1.6328   -1.7901   -1.1839       HB  1  0   0.26   12   11 11               
    1.6328   -0.3109   -2.1235       HB  1  0   0.26   12   11 11               
    3.4286   -0.7774   -1.2238       OG 19 23  -3.99   16   14 15               
    3.8520   -1.4530   -2.2880       CD  7 14   6.19   18   16 17               
    5.0480   -1.5820   -2.4930       OE117 26  -4.90   16   14 15               
    2.8790   -2.0450   -3.2170       CE2 8 10   1.40   25   18 24               
    1.8120   -1.9300   -3.0340       HE2 1  0   0.20   18   16 17               
    3.2990   -2.7160   -4.2740       CZ  8 10  -1.60    0   25 27               
    4.3660   -2.8310   -4.4570       HZ  1  0   0.20   25   18 24               
    2.3320   -3.3040   -5.1970       CH 10 11   0.50    0   25 27               
    0.6150   -3.1510   -4.9620       SJ120 28  -0.50    0   25 27               
    2.6090   -4.0320   -6.3360       CJ2 8 10   0.50    0   25 27               
    3.589    -4.289    -6.735        HJ2 1  0   0.20    0   25 27               
    0.261    -4.068    -6.398        CK110 11  -0.30    0    0  0               
    1.434    -4.460    -7.008        CK2 8 10  -0.29    0   25 27               
    1.404    -5.046    -7.926        HK2 1  0   0.20    0   25 27               
   -1.165    -4.319    -6.795        CL  6  5  -1.17    0    0  0               
   -1.349    -3.889    -7.791        HL  1  0   0.52    0    0  0               
   -1.352    -5.403    -6.824        HL  1  0   0.52    0    0  0               
   -1.838    -3.849    -6.063        HL  1  0   0.52    0    0  0               
    3.2962    1.5532    0.0                                                     
allo-ISOLEUCINE     AIL  I*   0    0   0.000    F                                                 
   19    4-0.9437972 0.3305252-0.0993245 0.9950551                              
 -40   4                                                                        
   1.35       3    1    4                                                       
  1.35        3    1    5                                                       
  1.35        3    1    6                                                       
  1.35        3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8  0   0                  
     -0.299076-0.945090 0.131753       5  9  3        11  1   1                 
      0.999962-0.005163-0.007059       5 10  3        14  0  -1                 
      0.350197-0.548498-0.759284      10 16  3        17  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   17   11 16               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  9  7  -0.06    0   17 19               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.5756   -0.5000   -2.1123       HB  1  0   0.32   17   11 16               
    1.5314   -2.2846   -0.9602       CG2 6  5  -0.96   17   14 16               
    3.5188   -0.8471   -1.1725       CG1 6  6  -0.25    0   11 13               
    0.4423   -2.3221   -0.9420       HG2 1  0   0.32   14    0  0               
    1.9020   -2.9011   -1.7802       HG2 1  0   0.32   14    0  0               
    1.9229   -2.6620   -0.0157       HG2 1  0   0.32   14    0  0               
    3.8906    0.1742   -1.2551       HG1 1  0   0.19    0   17 19               
    3.8906   -1.2463   -0.2289       HG1 1  0   0.19    0   17 19               
    4.0546   -1.6863   -2.3342       CD1 6  5  -0.96    0    0  0               
    3.7005   -2.7124   -2.2348       HD1 1  0   0.32    0    0  0               
    3.7006   -1.2695   -3.2771       HD1 1  0   0.32    0    0  0               
    5.1444   -1.6749   -2.3183       HD1 1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
AMINOBUTYRIC LOOP   ASU  U<   0    0   0.000    F                                                 
   12    2-0.9437975 0.3305240-0.0993239 0.9950551                              
 -41   3   0                                                                    
    1.35      3    1    4                                                       
    1.35      3    1    5                                                       
    0.75      3    1    6
      0.350197-0.548499-0.759284       3  5  3         8                        
      0.999963-0.005098-0.007059       5 10  2        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 12               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.25    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0791       HB  1  0   0.32    0   11 12               
    1.6169   -0.4399   -2.1053       HB  1  0   0.32    0   11 12               
    3.5187   -0.8470   -1.1725       CG  9  5  -0.96    0    0  0               
    3.8865    0.1734   -1.2798       HG  1  0   0.48    0    0  0               
    3.8865   -1.2694   -0.2374       HG  1  0   0.48    0    0  0               
    3.2771    1.5756    0.0                                                     
SXRAYIN1            SXY  X    1    0   0.000    F        
   43   10-0.9468000 0.3219000-0.5979000 0.8016000 
 -42   9
  29.3        2   -1    5
   3.58       2   -1    6
  21.5        2   -1    7
   3.58       2   -1    8
  21.5        2   -1    9
   3.58       2   -1   10
  21.5        2   -1   11
   3.58       2   -1   12
  13.0        2   -1   13
      0.5920   0.7352   0.3302        13 16  1        17
      0.9804  -0.0672  -0.1851        16 17  2        18
      0.6425   0.7031   0.3047        17 19  2        20
      0.9833  -0.0499  -0.1748        19 21  2        22
      0.6802   0.6760   0.2833        21 23  2        24
      0.9837  -0.0470  -0.1738        23 25  2        26
      0.6773   0.6781   0.2854        25 27  2        28
      0.9760  -0.0911  -0.1977        27 29  2        30
      0.6620   0.6894   0.2941        29 31  2        32
      0.9755  -0.0940  -0.1991        31 33 10        34
                                     N  14 22  -4.59   18    7  7       1
   -0.500     0.867    -0.001        HN  2  2   2.27   17    4  6       2
    1.475     0.000     0.000        CA  9  7   0.58   18   17 17       3
    2.051    -0.813    -1.166        CG1 6  6  -0.44   18    7  7       4
    2.041    -0.777     1.182        CG2 6  6   1.10   18   17 17       5
    1.977     1.473     0.000        C   7 14   5.80   18   17 17       6
    1.166     2.399     0.000        O  17 26  -4.95   17    8 16       7
    2.050    -0.204    -2.069        HG1 1  0   0.45   18   17 17       8
    1.438    -1.701    -1.327        HG1 1  0   0.45   18   17 17       9
    1.557    -1.740     1.346        HG2 1  0   0.38   18   17 17      10
    2.148    -0.181     2.089        HG2 1  0   0.38   18   17 17      11
    3.457    -1.178    -0.739        CD  6  7   1.16   18   17 17      12
    3.450    -1.119     0.778        ND 14 22  -3.18   20   18 19      13
    4.103    -0.427    -1.194        HD  1  0   0.49   18   17 17      14
    3.629    -2.181    -1.128        HD  1  0   0.49   18   17 17      15
    4.298    -0.066     1.251        NE 14 22  -2.45   22   20 21      16
    5.553    -0.152     1.014        CZ  8 10   1.29   24   22 23      17
    5.901    -0.954     0.506        HZ  3  0   0.58   22   20 21      18
    6.466     0.847     1.447        CQ  8 10  -1.03   26   24 25      19
    6.110     1.644     1.954        HQ  3  0   0.75   24   22 23      20
    7.805     0.779     1.209        CT  8 10   0.01   28   26 27      21
    8.177    -0.013     0.704        HT  3  0   0.78   26   24 25      22
    8.775     1.743     1.613        CI  8 10  -0.64   30   28 29      23
    8.473     2.559     2.126        HI  3  0   0.59   28   26 27      24
   10.094     1.680     1.380        CJ  8 10  -0.56   32   30 31      25
   10.468     0.890     0.875        HJ  3  0   0.61   30   28 29      26
   11.060     2.647     1.787        CX  8 10  -0.38   34   32 33      27
   10.756     3.463     2.297        HX  3  0   0.70   32   30 31      28
   12.378     2.524     1.520        CY  8 10  -0.93    0   34 35      29
   12.721     1.721     1.012        HY  3  0   0.75   34   32 33      30
   13.321     3.506     1.939        CK  8 10   0.25    0    0  0      31
   13.026     4.324     2.451        HK  3  0   0.72    0   34 35      32
   14.639     3.379     1.670        CF 10 12  -1.30    0    0  0      33
   15.148     2.254     0.873        CL1 8 10  -0.03    0    0  0      34
   15.609     4.399     2.106        CL2 8 10   0.01    0    0  0      35
   14.378     1.566     0.554        HL1 3  0   0.76    0    0  0      36
   15.296     5.248     2.700        HL2 3  0   0.76    0    0  0      37
   16.418     2.165     0.551        CP1 8 10  -1.74    0    0  0      38
   16.887     4.270     1.841        CP2 8 10  -1.80    0    0  0      39
   16.682     1.300    -0.039        HP1 3  0   1.00    0    0  0      40
   17.615     4.984     2.197        HP2 3  0   1.00    0    0  0      41
   17.393     3.146     1.046        CC  7 14   3.71    0    0  0      42
   18.582     3.029     0.806        OC 17 26  -3.80    0    0  0      43
    3.280     1.731     0.000 
SLLXRAYIN           SLX  X*   1    0   0.000    F                   
   43   10-0.9468000 0.3219000-0.5979000 0.8016000 
 -43  10 
  35.0        2   -1    4
   2.25       2   -1    5
  21.5        2   -1    6
   3.58       2   -1    7
  21.5        2   -1    8
   3.58       2   -1    9
  21.5        2   -1   10
   3.58       2   -1   11
  21.5        2   -1   12
   2.45       2   -1   13
      0.7255  -0.3935   0.5646        13 16  1        17       
      0.8274  -0.3714  -0.4213        16 17  2        18
      0.7367  -0.3964   0.5478        17 19  2        20
      0.8340  -0.3773  -0.4026        19 21  2        22   
      0.7619  -0.4049   0.5055        21 23  2        24    
      0.8353  -0.3780  -0.3991        23 25  2        26   
      0.7602  -0.4055   0.5076        25 27  2        28       
      0.8178  -0.3657  -0.4443        27 29  2        30    
      0.7495  -0.4022   0.5258        29 31  2        32      
      0.8167  -0.3641  -0.4476        31 33 10        34    
                                     N  14 22  -4.59   18   17 17       1
   -0.500     0.866     0.000        HN  2  2   2.27   17    4  6       2
    1.475     0.000     0.000        CA  9  7   0.51   18   17 17       3
    1.940    -0.614    -1.272        CG1 6  6  -0.46   18   17 17       4
    2.094    -0.774     1.086        CG2 6  6   2.47   18   17 17       5
    1.976     1.473     0.000        C   7 14   5.80   18   17 17       6
    1.166     2.399    -0.001        O  17 26  -4.95   17    8 16       7
    1.199    -1.369    -1.533        HG1 1  0   0.48   18   17 17       8
    1.986     0.194    -2.001        HG1 1  0   0.48   18   17 17       9
    2.327    -0.135     1.938        HG2 1  0   0.55   18   17 17      10 
    1.427    -1.563     1.432        HG2 1  0   0.55   18   17 17      11
    3.273    -1.200    -0.985        CD  6  7   1.71   18   17 17      12
    3.289    -1.311     0.476        ND 14 22  -3.34   20   18 19      13
    4.071    -0.552    -1.350        HD  1  0   0.41   18   17 17      14
    3.385    -2.171    -1.467        HD  1  0   0.41   18   17 17      15
    4.209    -1.810     1.192        NE 14 22   0.16   22   20 21      16
    5.352    -2.323     0.610        CZ  8 10  -1.88   24   22 23      17
    5.462    -2.305    -0.395        HZ  3  0   0.73   22   20 21      18
    6.350    -2.860     1.352        CQ  8 10   1.23   26   24 25      19
    6.271    -2.893     2.358        HQ  3  0   0.74   24   22 23      20
    7.537    -3.397     0.779        CT  8 10  -1.99   28   26 27      21
    7.663    -3.389    -0.223        HT  3  0   0.67   26   24 25      22
    8.574    -3.948     1.467        CI  8 10   0.95   30   28 29      23
    8.537    -4.005     2.475        HI  3  0   0.53   28   26 27      24
    9.765    -4.487     0.898        CJ  8 10  -1.95   32   30 31      25
    9.892    -4.456    -0.104        HJ  3  0   0.73   30   28 29      26
   10.785    -5.031     1.579        CX  8 10   0.87   34   32 33      27
   10.747    -5.049     2.589        HX  3  0   0.54   32   30 31      28
   11.950    -5.552     0.946        CY  8 10  -2.07    0   34 35      29
   12.046    -5.522    -0.140        HY  3  0   0.89   34   32 33      30
   12.962    -6.095     1.656        CK  8 10   1.23    0    0  0      31
   12.889    -6.135     2.743        HK  3  0   0.62    0   34 35      32
   14.126    -6.614     1.018        CF 10 12  -2.36    0    0  0      33
   15.194    -7.184     1.732        CL1 8 10   0.49    0    0  0      34
   14.293    -6.592    -0.432        CL2 8 10   0.17    0    0  0      35
   15.138    -7.228     2.719        HL1 3  0   0.53    0    0  0      36
   13.571    -6.203    -0.987        HL2 3  0   0.53    0    0  0      37
   16.326    -7.689     1.105        CP1 8 10  -1.91    0    0  0      38
   15.369    -7.072    -1.037        CP2 8 10  -1.53    0    0  0      39
   17.057    -8.083     1.644        HP1 3  0   0.89    0    0  0      40
   15.439    -7.036    -2.023        HP2 3  0   0.89    0    0  0      41
   16.429    -7.642    -0.267        CC  7 14   3.08    0    0  0      42
   17.531    -8.134    -0.880        OC 17 26  -5.08    0    0  0      43
    3.280     1.731     0.000 
GLUTAMIC LOOP       GLP  E_   0    0   0.000    F                                                 
   14    3-0.9378933 0.3469239-0.0818840 0.9966419                              
 -44   2                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
      0.358376-0.514654-0.778909       3  5  3         8                        
      1.000000 0.0      0.0            5 10  3        11                        
      0.358345-0.514676-0.778908      10 13  1        14                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7427   -0.5017    0.9233       HA  1  0   0.26   11    7 10               
    2.0013   -0.7874   -1.1917       CB  6  6  -0.39    0   14 14               
    1.9838    1.4350    0.0          C   7 14   5.80   11    8 10               
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0               
    1.6341   -1.8130   -1.1545       HB  1  0   0.24   14   11 13               
    1.6341   -0.3510   -2.1206       HB  1  0   0.24   14   11 13               
    3.5313   -0.7874   -1.1917       CG  6  6  -1.47    0    0  0               
    3.8985    0.2382   -1.2290       HG  1  0   0.46    0   14 14               
    3.8985   -1.2239   -0.2629       HG  1  0   0.46    0   14 14               
    4.0796   -1.5749   -2.3835       CD  7 14   5.80    0    0  0               
    5.3043   -1.6818   -2.5453       OE117 26  -4.95    0    0  0               
    3.3044    1.5435    0.0                                                     
LYSINE LOOP         LYP  K_   0    0   0.000    F                                                 
   20    5-0.9437972 0.3305252-0.0993245 0.9950551                              
 -45   4                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
   1.35       3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8                        
      0.999962-0.005163-0.007059       5 10  3        11                        
      0.350197-0.548498-0.759284      10 13  3        14                        
      0.999963-0.005098-0.007059      13 16  3        17                        
      0.342023-0.550331-0.761680      16 19  1        20                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.22   17   14 16               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0798       HB  1  0   0.19   14   11 13               
    1.6169   -0.4400   -2.1053       HB  1  0   0.19   14   11 13               
    3.5188   -0.8471   -1.1725       CG  6  6  -0.21   20   17 19               
    3.8906    0.1742   -1.2551       HG  1  0   0.26   17   14 16               
    3.8906   -1.2463   -0.2289       HG  1  0   0.26   17   14 16               
    4.0546   -1.6863   -2.3342       CD  6  6  -0.22    0   20 20               
    3.6827   -2.7076   -2.2516       HD  1  0   0.26   20   17 19               
    3.6827   -1.2871   -3.2778       HD  1  0   0.26   20   17 19               
    5.5845   -1.6941   -2.3450       CE  6  6   1.42    0    0  0               
    5.9587   -0.6738   -2.4289       HE  1  0   0.19    0   20 20               
    5.9587   -2.0943   -1.4027       HE  1  0   0.19    0   20 20               
    6.0907   -2.5086   -3.4723       NZ 14 22  -4.50    0    0  0               
    5.7789   -3.4718   -3.4151       HZ  2  2   2.32    0    0  0               
    3.2771    1.5756    0.0                                                     
DAB LOOP            DAB  B_   0    0   0.000    F                                              
   14    3-0.9437972 0.3305252-0.0993245 0.9950551                              
 -46   2                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
      0.350197-0.548499-0.759283       3  5  3         8                        
      0.999962-0.005163-0.007059       5 10  3        11                        
      0.341989-0.550270-0.761740      10 13  1        14                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.22    0   14 14               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6169   -1.8605   -1.0798       HB  1  0   0.19   14   11 13               
    1.6169   -0.4400   -2.1053       HB  1  0   0.19   14   11 13               
    3.5188   -0.8471   -1.1725       CG  6  6   1.89    0    0  0               
    3.8906    0.1742   -1.2551       HG  1  0   0.26    0   14 14               
    3.8906   -1.2463   -0.2289       HG  1  0   0.26    0   14 14               
    4.0250   -1.6615   -2.3000       NE 14 22  -4.50    0    0  0               
    3.7131   -2.6246   -2.2428       HE  2  2   2.32    0    0  0               
    3.2771    1.5756    0.0                                                     
GLYCINE LOOP        GYP  G_   1    0   0.000    F                                                
    7    0-0.9335824 0.3583627-0.0697349 0.9975656                              
  47                                                                            
                                     N  14 22  -4.43    0    7  7               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  6  -0.11    0    0  0               
    1.8202   -0.5343    0.8762       HA  1  0   0.71    0    7  7               
    1.8202   -0.5343   -0.8762       HA  1  0   0.71    0    0  0               
    2.0013    1.4284    0.0          C   7 14   5.80    0    0  0               
    1.2356    2.3910    0.0          O  17 26  -4.95    0    0  0               
    3.3231    1.5208    0.0                                                     
LEUCINE LOOP        LEP  L_   0    0   0.000    F                                                 
   19    4-0.9437972 0.3305252-0.0993245 0.9950551                              
 -48   4                                                                        
   1.35       3    1    4                                                       
   1.35       3    1    5                                                       
   1.35       3    1    6                                                       
   1.35       3    1    7                                                       
      0.350197-0.548499-0.759283       3  5  3         8  0   0                 
      0.995394-0.056142-0.077710       5 10  3        11  0   0                 
      0.267203-0.564276-0.781150      10 12  3        14  1   0                 
      0.408367 0.911964-0.039477      10 13  3        17  0   0                 
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13               
    1.7797   -0.4805    0.9222       HA  1  0   0.26   11    7 10               
    1.9888   -0.8392   -1.1617       CB  6  6  -0.38    0   14 19               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.5941   -1.8507   -1.0656       HB  1  0   0.28   14   11 13               
    1.5941   -0.4301   -2.0917       HB  1  0   0.28   14   11 13               
    3.5118   -0.9251   -1.2806       CG  9  7  -0.13    0    0  0               
    3.8975   -1.4120   -0.3849       HG  1  0   0.32    0   14 19               
    3.9206   -1.7884   -2.4757       CD1 6  5  -0.95    0   17 19               
    4.1366    0.4702   -1.3410       CD2 6  5  -0.95    0   14 16               
    3.5225   -2.7953   -2.3497       HD1 1  0   0.32   17    0  0               
    3.5225   -1.3524   -3.3920       HD1 1  0   0.32   17    0  0               
    5.0080   -1.8326   -2.5369       HD1 1  0   0.32   17    0  0               
    3.7480    1.0051   -2.2076       HD2 1  0   0.32    0    0  0               
    3.8873    1.0195   -0.4331       HD2 1  0   0.32    0    0  0               
    5.2196    0.3800   -1.4253       HD2 1  0   0.32    0    0  0               
    3.2771    1.5756    0.0                                                     
ASPARTIC LOOP       ASX  D_   0    0   0.000    F                                                 
   11    2-0.9437972 0.3305252-0.0993245 0.9950551                              
 -49   1                                                                        
  1.35        3    1    4                                                       
      0.360012-0.453479-0.815321       3  5  3         8                        
      0.999999 0.000850 0.001503       5 10  1        11                        
                                     N  14 22  -4.59   11    7 10               
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6               
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 11               
    1.7394   -0.5422    0.9011       HA  1  0   0.26   11    7 10               
    2.0038   -0.6938   -1.2474       CB  6  6  -1.55    0    0  0               
    1.9587    1.4440    0.0          C   7 14   5.80   11    8 10               
    1.1648    2.3835    0.0          O  17 26  -4.95    8    0  0               
    1.6375   -1.7196   -1.2891       HB  1  0   0.71    0   11 11               
    1.6375   -0.1881   -2.1409       HB  1  0   0.71    0   11 11               
    3.5338   -0.6925   -1.2451       CG  7 14   5.35    0    0  0               
    4.1821   -1.1949   -2.1483       OD117 26  -4.83    0    0  0               
    3.2771    1.5756    0.0                                                     
CYSTEINE-           CY-  C-   0    0   0.000    F
   10    1-0.9494258 0.3139916-0.1166749 0.9931702
 -50   1
  1.35        3    1    4
      0.369731-0.515152-0.773251       3  5  3         8
                                     N  14 22  -4.59    0    7 10
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0
    1.7661   -0.5112    0.9103       HA  1  0   0.26    0    7 10
    2.0187   -0.7882   -1.1831       CB  6  6  -1.16    0    0  0
    1.9334    1.4526    0.0          C   7 14   5.80    0    8 10
    1.1232    2.3781    0.0          O  17 26  -4.95    8    0  0
    1.6404   -1.8093   -1.1355       HB  1  0   0.71    0    0  0
    1.6404   -0.3509   -2.1071       HB  1  0   0.71    0    0  0
    3.8460   -0.8430   -1.2654       SG 21 28   0.13    0    0  0
    3.2494    1.6072    0.0
MeALANINE           M-A  @A   1    0   0.000    T
   13    2-0.9437972 0.3305252-0.0993245 0.9950551
 -51   2   0   0
    1.3500    3    1    4
    1.3500    3    1    5
     -0.422531 0.906348 0.000000       1  2  3        11  0   0
      0.333790-0.520653-0.785815       3  5  3         8  0   0
                                     N  14 22  -4.59    0    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0  0  0
    1.8019   -0.4925    0.9140       HA  1  0   0.26   11 0  7 10
    1.9807   -0.7966   -1.2023       CB  6  5  -1.17   11 0  0  0
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6176   -1.8224   -1.1392       HB  1  0   0.52   11 0  0  0
    1.6176   -0.3386   -2.1223       HB  1  0   0.52   11 0  0  0
    3.0537   -0.7963   -1.2019       HB  1  0   0.52   11 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeASPARTIC ACID     M-D  @D   1   -1   3.900    T
   16    4-0.9437972 0.3305252-0.0993245 0.9950551
 -52   3   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    4.0000    2   -1    7
     -0.422531 0.906348 0.000000       1  2  3        14  0   0
      0.360012-0.453479-0.815321       3  5  3         8  0   0
      0.997682-0.033073-0.059480       5 10  2        11  0   0
      0.483317 0.425489 0.765090      10 11  1        13  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   13 0 11 12
    1.7564   -0.5422    0.9011       HA  1  0   0.26   11 0  7 10
    2.0208   -0.6938   -1.2474       CB  6  6  -1.29   14 0 13 13
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6360   -1.7132   -1.2776       HB  1  0   0.78   13 0 11 12
    1.6360   -0.1818   -2.1294       HB  1  0   0.78   13 0 11 12
    3.5472   -0.7444   -1.3384       CG  7 14   6.44   14 0  0  0
    4.1707   -0.1955   -0.3514       OD218 24  -4.51   14 0  0  0
    4.1121   -1.2810   -2.3031       OD117 26  -4.64   14 0 13 13
    5.1416   -0.2707   -0.4866       HD2 1  0   2.83   14 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeCYSTINE           M-C  @C_  1    0   0.000    T
   13    2-0.9494258 0.3139916-0.1166749 0.9931702
 -53   4   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    0.7500    3    1    6
   10.0000    2    1    7
     -0.422531 0.906348 0.000000       1  2  3        11  0   0
      0.369731-0.515152-0.773251       3  5  3         8  0   0
                                     N  14 22  -4.59    0    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0  0  0
    1.7831   -0.5112    0.9103       HA  1  0   0.26   11 0  7 10
    2.0357   -0.7882   -1.1831       CB  6  6  -1.16   11 0  0  0
    1.9504    1.4526    0.0000       C   7 14   5.80   11 0  8 10
    1.1402    2.3781    0.0000       O  17 26  -4.95    8 0  0  0
    1.6574   -1.8093   -1.1355       HB  1  0   0.71   11 0  0  0
    1.6574   -0.3509   -2.1071       HB  1  0   0.71   11 0  0  0
    3.8460   -0.8430   -1.2654       SG 21 28   0.13   11 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2664    1.6072    0.0000
MeGLUTAMIC ACID     M-E  @E   1   -1   4.300    T
   19    5-0.9378933 0.3469239-0.0818840 0.9966419
 -54   4   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    4.0000    2   -1    8
     -0.422531 0.906348 0.000000       1  2  3        17  0   0
      0.358376-0.514654-0.778909       3  5  3         8  0   0
      1.000000 0.000000 0.000000       5 10  3        11  0   0
      0.358345-0.514676-0.778908      10 13  2        14  0   0
     -0.694671-0.397220-0.599707      13 14  1        16  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7597   -0.5017    0.9233       HA  1  0   0.26   11 0  7 10
    2.0183   -0.7874   -1.1917       CB  6  6  -0.39   16 0 14 15
    2.0008    1.4350    0.0000       C   7 14   5.80   11 0  8 10
    1.2234    2.3882    0.0000       O  17 26  -4.95    8 0  0  0
    1.6511   -1.8130   -1.1545       HB  1  0   0.39   14 0 11 13
    1.6511   -0.3510   -2.1206       HB  1  0   0.39   14 0 11 13
    3.5483   -0.7874   -1.1917       CG  6  6  -1.42   17 0 16 16
    3.9155    0.2382   -1.2290       HG  1  0   0.71   16 0 14 15
    3.9155   -1.2239   -0.2629       HG  1  0   0.71   16 0 14 15
    4.0966   -1.5749   -2.3835       CD  7 14   6.44   17 0  0  0
    3.2005   -2.0873   -3.1571       OE218 24  -4.51   17 0  0  0
    5.3213   -1.6818   -2.5453       OE117 26  -4.64   17 0 16 16
    3.6219   -2.5827   -3.9070       HE2 1  0   2.71   17 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3214    1.5435    0.0000
MePHENYLALANINE     M-F  @F   1    0   0.000    T
   23    3-0.9335824 0.3583627-0.0697349 0.9975656
 -55   2   0   0
    1.3500    3    1    4
    1.3500    3    1    5
     -0.422531 0.906348 0.000000       1  2  3        21  0   0
      0.292360-0.460991-0.837862       3  5  3         8  0   0
      0.992548-0.058693-0.106797       5 10 10        11  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 20
    1.7935   -0.5114    0.9066       HA  1  0   0.26   11 0  7 10
    1.9173   -0.7053   -1.2819       CB  6  6  -0.52   21 0  0  0
    2.0183    1.4284    0.0000       C   7 14   5.80   11 0  8 10
    1.2526    2.3910    0.0000       O  17 26  -4.95    8 0  0  0
    1.5006   -1.7124   -1.2948       HB  1  0   0.32   21 0 11 20
    1.5006   -0.1770   -2.1395       HB  1  0   0.32   21 0 11 20
    3.4359   -0.7951   -1.4453       CG 10 11   0.26   21 0  0  0
    3.9673   -1.3986   -2.5422       CD1 8 10  -0.19   21 0  0  0
    4.2544   -0.2716   -0.4937       CD2 8 10  -0.19   21 0  0  0
    3.3113   -1.8182   -3.3049       HD1 3  0   0.13   21 0  0  0
    5.3767   -1.4820   -2.6938       CE1 8 10  -0.19   21 0  0  0
    5.6638   -0.3550   -0.6453       CE2 8 10  -0.19   21 0  0  0
    3.8285    0.2120    0.3854       HD2 3  0   0.13   21 0  0  0
    5.8026   -1.9656   -3.5729       HE1 3  0   0.13   21 0  0  0
    6.1952   -0.9585   -1.7422       CZ  8 10   0.19   21 0  0  0
    6.3198    0.0646    0.1174       HE2 3  0   0.13   21 0  0  0
    7.2601   -1.0225   -1.8585       HZ  3  0   0.06   21 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3401    1.5208    0.0000
SARCOSINE           SAR  @G   1    0   0.000    T
   10    1-0.9335824 0.3583627-0.0697349 0.9975656
 -56   1   0   0
    1.3500    3    1    4
     -0.422531 0.906348 0.000000       1  2  3         8  0   0
                                     N  14 22  -4.43    0    7  7
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  6  -0.11    0 0  0  0
    1.8372   -0.5343    0.8762       HA  1  0   0.71    8 0  7  7
    1.8372   -0.5343   -0.8762       HA  1  0   0.71    8 0  0  0
    2.0183    1.4284    0.0000       C   7 14   5.80    8 0  0  0
    1.2356    2.3910    0.0000       O  17 26  -4.95    8 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3401    1.5208    0.0000
MeHISTIDINE         M-H  @H   1    1   6.000    T
   20    3-0.9420621 0.3354387-0.0941078 0.9955620
 -57   2   0   0
    1.3500    3    1    4
    1.3500    3    1    5
     -0.422531 0.906348 0.000000       1  2  3        18  0   0
      0.355103-0.537785-0.764650       3  5  3         8  0   0
      0.998443-0.032118-0.045627       5 10  7        11  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 17
    1.7828   -0.4880    0.9231       HA  1  0   0.26   11 0  7 10
    2.0133   -0.8228   -1.1699       CB  6  6  -0.51   18 0  0  0
    1.9832    1.4413    0.0000       C   7 14   5.80   11 0  8 10
    1.1943    2.3850    0.0000       O  17 26  -4.95    8 0  0  0
    1.6304   -1.8405   -1.0938       HB  1  0   0.19   18 0 11 17
    1.6304   -0.4071   -2.1019       HB  1  0   0.19   18 0 11 17
    3.5210   -0.8713   -1.2388       CG 10 11   0.71   18 0  0  0
    4.2046   -1.5636   -2.2231       ND114 20  -3.22   18 0  0  0
    4.4685   -0.3061   -0.4368       CD2 8 10   1.03   18 0  0  0
    3.7883   -2.0867   -2.9668       HD1 2  2   1.93   18 0  0  0
    5.5043   -1.4156   -2.0126       CE1 8 10   2.45   18 0  0  0
    5.6658   -0.6364   -0.9048       NE214 20  -3.09   18 0  0  0
    4.2748    0.3120    0.4399       HD2 3  0   0.45   18 0  0  0
    6.2871   -1.8416   -2.6184       HE1 3  0   0.26   18 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3024    1.5660    0.0000
MeISOLEUCINE        M-I  @I   1    0   0.000    T
   22    5-0.9437972 0.3305252-0.0993245 0.9950551
 -58   5   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
    1.3500    3    1    8
     -0.422531 0.906348 0.000000       1  2  3        20  0   0
      0.350197-0.548499-0.759283       3  5  3         8  0   0
     -0.379217 0.310917-0.871508       5  9  3        11  1   1
      0.999962-0.005163-0.007059       5 10  3        14  0  -1
      0.350197-0.548498-0.759284      10 16  3        17  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   17 0 11 16
    1.7967   -0.4805    0.9222       HA  1  0   0.26   11 0  7 10
    2.0058   -0.8392   -1.1617       CB  9  7  -0.06   20 0 17 19
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6795   -1.8692   -1.0179       HB  1  0   0.32   17 0 11 16
    1.4256   -0.3635   -2.4951       CG2 6  5  -0.96   17 0 14 16
    3.5358   -0.8471   -1.1725       CG1 6  6  -0.25   20 0 11 13
    0.3395   -0.4528   -2.4713       HG2 1  0   0.32   14 0  0  0
    1.7010    0.6781   -2.6602       HG2 1  0   0.32   14 0  0  0
    1.8229   -0.9770   -3.3037       HG2 1  0   0.32   14 0  0  0
    3.9076    0.1742   -1.2551       HG1 1  0   0.19   20 0 17 19
    3.9076   -1.2463   -0.2289       HG1 1  0   0.19   20 0 17 19
    4.0716   -1.6863   -2.3342       CD1 6  5  -0.96   20 0  0  0
    3.7175   -2.7124   -2.2348       HD1 1  0   0.32   20 0  0  0
    3.7175   -1.2695   -3.2771       HD1 1  0   0.32   20 0  0  0
    5.1444   -1.6749   -2.3183       HD1 1  0   0.32   20 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeLYSINE            M-K  @K   1    1  10.500    T
   24    6-0.9437972 0.3305252-0.0993245 0.9950551
 -59   6   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
    1.3500    3    1    8
    0.9000    3    1    9
     -0.422531 0.906348 0.000000       1  2  3        22  0   0
      0.350197-0.548499-0.759283       3  5  3         8  0   0
      0.999962-0.005163-0.007059       5 10  3        11  0   0
      0.350197-0.548498-0.759284      10 13  3        14  0   0
      0.999963-0.005098-0.007059      13 16  3        17  0   0
      0.342023-0.550331-0.761680      16 19  2        20  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7967   -0.4805    0.9222       HA  1  0   0.26   11 0  7 10
    2.0058   -0.8392   -1.1617       CB  6  6  -0.39   17 0 14 16
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6339   -1.8605   -1.0798       HB  1  0   0.19   14 0 11 13
    1.6339   -0.4400   -2.1053       HB  1  0   0.19   14 0 11 13
    3.5358   -0.8471   -1.1725       CG  6  6  -0.32   20 0 17 19
    3.9076    0.1742   -1.2551       HG  1  0   0.26   17 0 14 16
    3.9076   -1.2463   -0.2289       HG  1  0   0.26   17 0 14 16
    4.0716   -1.6863   -2.3342       CD  6  6  -0.39   22 0 20 21
    3.6997   -2.7076   -2.2516       HD  1  0   0.26   20 0 17 19
    3.6997   -1.2871   -3.2778       HD  1  0   0.26   20 0 17 19
    5.6015   -1.6941   -2.3450       CE  6  6   1.42   22 0  0  0
    5.9757   -0.6738   -2.4289       HE  1  0  -0.06   22 0 20 21
    5.9757   -2.0943   -1.4027       HE  1  0  -0.06   22 0 20 21
    6.1077   -2.5086   -3.4723       NZ 14 15  -5.09   22 0  0  0
    5.7959   -3.4718   -3.4151       HZ  2  2   1.93   22 0  0  0
    7.1041   -2.5293   -3.5010       HZ  2  2   1.93   22 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeLEUCINE           M-L  @L   1    0   0.000    T
   22    5-0.9437972 0.3305252-0.0993245 0.9950551
 -60   5   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
    1.3500    3    1    8
     -0.422531 0.906348 0.000000       1  2  3        20  0   0
      0.350197-0.548499-0.759283       3  5  3         8  0   0
      0.995394-0.056142-0.077710       5 10  3        11  0   0
      0.267203-0.564276-0.781150      10 12  3        14  1   0
      0.408367 0.911964-0.039477      10 13  3        17  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7967   -0.4805    0.9222       HA  1  0   0.26   11 0  7 10
    2.0058   -0.8392   -1.1617       CB  6  6  -0.38   20 0 14 19
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6111   -1.8507   -1.0656       HB  1  0   0.28   14 0 11 13
    1.6111   -0.4301   -2.0917       HB  1  0   0.28   14 0 11 13
    3.5288   -0.9251   -1.2806       CG  9  7  -0.13   20 0  0  0
    3.9145   -1.4120   -0.3849       HG  1  0   0.32   20 0 14 19
    3.9376   -1.7884   -2.4757       CD1 6  5  -0.95   20 0 17 19
    4.1536    0.4702   -1.3410       CD2 6  5  -0.95   20 0 14 16
    3.5395   -2.7953   -2.3497       HD1 1  0   0.32   17 0  0  0
    3.5395   -1.3524   -3.3920       HD1 1  0   0.32   17 0  0  0
    5.0250   -1.8326   -2.5369       HD1 1  0   0.32   17 0  0  0
    3.7650    1.0051   -2.2076       HD2 1  0   0.32   20 0  0  0
    3.9043    1.0195   -0.4331       HD2 1  0   0.32   20 0  0  0
    5.2196    0.3800   -1.4253       HD2 1  0   0.32   20 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeMETHIONINE        M-M  @M   1    0   0.000    T
   20    5-0.9335824 0.3583627-0.0697349 0.9975656
 -61   5   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.0000    3    1    7
    1.0000    3    1    8
     -0.422531 0.906348 0.000000       1  2  3        18  0   0
      0.333787-0.485681-0.807899       3  5  3         8  0   0
      0.999658-0.013464-0.022418       5 10  3        11  0   0
      0.317319-0.488639-0.812737      10 13  1        14  0   0
      0.989015 0.076190 0.126666      13 14  3        15  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7627   -0.5091    0.9183       HA  1  0   0.26   11 0  7 10
    1.9807   -0.7431   -1.2361       CB  6  6  -0.13   15 0 14 14
    2.0183    1.4284    0.0000       C   7 14   5.80   11 0  8 10
    1.2526    2.3910    0.0000       O  17 26  -4.95    8 0  0  0
    1.5996   -1.7643   -1.2341       HB  1  0   0.39   14 0 11 13
    1.5996   -0.2624   -2.1371       HB  1  0   0.39   14 0 11 13
    3.5102   -0.7637   -1.2704       CG  6  6  -1.55   18 0 15 17
    3.8959    0.2557   -1.2752       HG  1  0   0.58   15 0 14 14
    3.8959   -1.2461   -0.3722       HG  1  0   0.58   15 0 14 14
    4.0766   -1.6359   -2.7211       SD 20 28   0.45   18 0  0  0
    5.8420   -1.4999   -2.4950       CE  6  5  -2.45   18 0  0  0
    6.1254   -0.4476   -2.4720       HE  1  0   0.71   18 0  0  0
    6.1254   -1.9731   -1.5549       HE  1  0   0.71   18 0  0  0
    6.3363   -1.9959   -3.3200       HE  1  0   0.71   18 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3401    1.5208    0.0000
MeASPARAGINE        M-N  @N   1    0   0.000    T
   17    4-0.9437972 0.3305252-0.0993245 0.9950551
 -62   3   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    7.5000    2   -1    7
     -0.422531 0.906348 0.000000       1  2  3        15  0   0
      0.360012-0.453479-0.815321       3  5  3         8  0   0
      0.999999 0.000850 0.001503       5 10  2        11  0   0
      0.405136 0.444386 0.798991      10 11  2        13  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   13 0 11 12
    1.7564   -0.5422    0.9011       HA  1  0   0.26   11 0  7 10
    2.0208   -0.6938   -1.2474       CB  6  6  -1.55   15 0 13 14
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6545   -1.7196   -1.2891       HB  1  0   0.71   13 0 11 12
    1.6545   -0.1881   -2.1409       HB  1  0   0.71   13 0 11 12
    3.5508   -0.6925   -1.2451       CG  7 14   5.92   15 0  0  0
    4.0896   -0.1015   -0.1825       ND214 22  -5.73   15 0  0  0
    4.1991   -1.1949   -2.1483       OD117 26  -4.83   15 0 13 14
    3.5004    0.2913    0.5236       HD2 2  2   2.58   15 0  0  0
    5.0670   -0.0498   -0.0896       HD2 2  2   2.58   15 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeDUMMY63           M63  @63  1    0   0.000    T
   10    1-0.9335824 0.3583627-0.0697349 0.9975656
 -63   1   0   0
    1.3500    3    1    4
     -0.422531 0.906348 0.000000       1  2  3         8  0   0
                                     N  14  0  -4.43    0    7  7
   -0.6742    1.3063    0.0000       CN 12  0   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  0  -0.11    0 0  0  0
    1.8372   -0.5343    0.8762       HA  1  0   0.71    8 0  7  7
    1.8372   -0.5343   -0.8762       HA  1  0   0.71    8 0  0  0
    2.0183    1.4284    0.0000       C   7  0   5.80    8 0  0  0
    1.2356    2.3910    0.0000       O  17  0  -4.95    8 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3401    1.5208    0.0000
MeGLUTAMINE         M-Q  @Q   1    0   0.000    T
   20    5-0.9378933 0.3469239-0.0818840 0.9966419
 -64   4   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    7.5000    2   -1    8
     -0.422531 0.906348 0.000000       1  2  3        18  0   0
      0.358376-0.514654-0.778909       3  5  3         8  0   0
      1.000000 0.000000 0.000000       5 10  3        11  0   0
      0.358345-0.514676-0.778908      10 13  2        14  0   0
     -0.707148-0.389777-0.589929      13 14  2        16  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7597   -0.5017    0.9233       HA  1  0   0.26   11 0  7 10
    2.0183   -0.7874   -1.1917       CB  6  6  -0.38   16 0 14 15
    2.0008    1.4350    0.0000       C   7 14   5.80   11 0  8 10
    1.2234    2.3882    0.0000       O  17 26  -4.95    8 0  0  0
    1.6511   -1.8130   -1.1545       HB  1  0   0.26   14 0 11 13
    1.6511   -0.3510   -2.1206       HB  1  0   0.26   14 0 11 13
    3.5483   -0.7874   -1.1917       CG  6  6  -1.42   18 0 16 17
    3.9155    0.2382   -1.2290       HG  1  0   0.64   16 0 14 15
    3.9155   -1.2239   -0.2629       HG  1  0   0.64   16 0 14 15
    4.0966   -1.5749   -2.3835       CD  7 14   6.06   18 0  0  0
    3.1561   -2.0933   -3.1681       NE214 22  -5.54   18 0  0  0
    5.2942   -1.7032   -2.5777       OE117 26  -4.89   18 0 16 17
    2.1902   -1.9506   -2.9521       HE2 2  2   2.38   18 0  0  0
    3.3980   -2.6258   -3.9740       HE2 2  2   2.38   18 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3214    1.5435    0.0000
MeARGININE          M-R  @R   1    1  12.500    T
   26    8-0.9378933 0.3469239-0.0818840 0.9966419
 -65   7   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
    9.0000    2   -1    9
   10.0000    2   -1   10
   10.0000    2   -1   11
     -0.422531 0.906348 0.000000       1  2  3        24  0   0
      0.360000-0.483791-0.797713       3  5  3         8  0   0
      0.999999 0.000915 0.001503       5 10  3        11  0   0
      0.359989-0.483841-0.797688      10 13  3        14  0   0
      0.999815 0.010000 0.016420      13 16  2        17  0   0
      0.576441-0.423776-0.698663      16 18  2        19  0   0
      0.994152 0.055984 0.092347      18 20  1        21  1   0
     -0.411487-0.472672-0.779269      18 19  2        22  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7487   -0.5213    0.9158       HA  1  0   0.26   11 0  7 10
    2.0208   -0.7402   -1.2205       CB  6  6  -0.39   17 0 14 16
    2.0008    1.4350    0.0000       C   7 14   5.80   11 0  8 10
    1.2234    2.3881    0.0000       O  17 26  -4.95    8 0  0  0
    1.6545   -1.7668   -1.2235       HB  1  0   0.19   14 0 11 13
    1.6545   -0.2685   -2.1323       HB  1  0   0.19   14 0 11 13
    3.5508   -0.7388   -1.2182       CG  6  6  -0.39   19 0 17 18
    3.9171    0.2878   -1.2152       HG  1  0   0.39   17 0 14 16
    3.9171   -1.2106   -0.3064       HG  1  0   0.39   17 0 14 16
    4.1016   -1.4791   -2.4387       CD  6  6   1.29   21 0 19 20
    3.7400   -2.5073   -2.4444       HD  1  0   0.13   19 0 17 18
    3.7400   -1.0090   -3.3532       HD  1  0   0.13   19 0 17 18
    5.5813   -1.4643   -2.4144       NE 14 17  -4.51   24 0 21 23
    6.0330   -1.0017   -1.6515       HE  2  2   2.19   21 0 19 20
    6.3595   -2.0364   -3.3576       CZ 10 14   6.19   24 0  0  0
    5.8040   -2.6745   -4.4096       NH214 22  -5.28   24 0 21 21
    7.6718   -1.9625   -3.2357       NH114 22  -5.41   24 0 22 23
    8.3172   -2.3586   -3.8888       HH1 2  2   1.16   22 0  0  0
    4.8089   -2.7260   -4.4945       HH2 2  2   2.06   24 0  0  0
    6.3705   -3.0956   -5.1040       HH2 2  2   2.06   24 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3214    1.5435    0.0000
MeSERINE            M-S  @S   1    0   0.000    T
   14    3-0.9396883 0.3420320-0.0871736 0.9961932
 -66   3   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    0.3000    3    1    6
     -0.422531 0.906348 0.000000       1  2  3        12  0   0
      0.360004-0.500202-0.787525       3  5  3         8  0   0
      0.999876-0.008491-0.013263       5 10  1        11  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 11
    1.7586   -0.5122    0.9178       HA  1  0   0.26   11 0  7 10
    2.0208   -0.7653   -1.2049       CB  6  6   1.67   12 0  0  0
    1.9933    1.4377    0.0000       C   7 14   5.80   11 0  8 10
    1.2109    2.3868    0.0000       O  17 26  -4.95    8 0  0  0
    1.6498   -1.7901   -1.1839       HB  1  0   0.26   12 0 11 11
    1.6498   -0.3109   -2.1235       HB  1  0   0.26   12 0 11 11
    3.4456   -0.7774   -1.2238       OG 18 23  -3.99   12 0  0  0
    3.7558   -1.2840   -2.0214       HG  4  1   2.19   12 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3132    1.5532    0.0000
MeTHREONINE         M-T  @T   1    0   0.000    T
   17    4-0.9372817 0.3485727-0.0802284 0.9967765
 -67   4   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    0.3000    3    1    6
    1.3500    3    1    7
     -0.422531 0.906348 0.000000       1  2  3        15  0   0
      0.309029-0.538644-0.783814       3  5  3         8  0   0
      0.997688 0.038526 0.056001       5 10  1        11  1   0
     -0.212020 0.438614-0.873307       5  9  3        12  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 14
    1.8136   -0.4689    0.9220       HA  1  0   0.26   11 0  7 10
    1.9428   -0.8241   -1.1992       CB  9  7   2.06   15 0  0  0
    2.0033    1.4340    0.0000       C   7 14   5.80   11 0  8 10
    1.2276    2.3886    0.0000       O  17 26  -4.95    8 0  0  0
    1.5357   -1.8345   -1.1619       HB  1  0   0.19   15 0 11 14
    1.6184   -0.1530   -2.5354       CG2 6  5  -1.22   15 0 11 11
    3.3645   -0.7692   -1.1194       OG118 23  -4.00   15 0 12 14
    3.7696   -1.2870   -1.8728       HG1 4  1   2.19   12 0  0  0
    2.1087    0.8194   -2.5821       HG2 1  0   0.39   15 0  0  0
    0.5400   -0.0208   -2.6232       HG2 1  0   0.39   15 0  0  0
    1.9584   -0.7795   -3.3528       HG2 1  0   0.39   15 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3240    1.5403    0.0000
MeVALINE            M-V  @V   1    0   0.000    T
   19    4-0.9437972 0.3305252-0.0993245 0.9950551
 -68   4   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
     -0.422531 0.906348 0.000000       1  2  3        17  0   0
      0.342016-0.533775-0.773375       3  5  3         8  0   0
      0.999849-0.009869-0.014314       5 10  3        11  1   0
     -0.367463-0.929901 0.015948       5  9  3        14  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 16
    1.7989   -0.4870    0.9180       HA  1  0   0.26   11 0  7 10
    1.9933   -0.8167   -1.1833       CB  9  7   0.10   17 0  0  0
    1.9757    1.4440    0.0000       C   7 14   5.80   11 0  8 10
    1.1818    2.3835    0.0000       O  17 26  -4.95    8 0  0  0
    1.6499   -0.3367   -2.0997       HB  1  0   0.21   17 0 11 16
    1.4311   -2.2394   -1.1589       CG2 6  5  -0.92   17 0 11 13
    3.5231   -0.8318   -1.2052       CG1 6  5  -0.92   17 0 14 16
    3.8953    0.1889   -1.2932       HG1 1  0   0.32   14 0  0  0
    3.8953   -1.2761   -0.2821       HG1 1  0   0.32   14 0  0  0
    3.8684   -1.4191   -2.0561       HG1 1  0   0.32   14 0  0  0
    1.7307   -2.7326   -0.2341       HG2 1  0   0.32   17 0  0  0
    0.3432   -2.2013   -1.2144       HG2 1  0   0.32   17 0  0  0
    1.8021   -2.7980   -2.0107       HG2 1  0   0.32   17 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2941    1.5756    0.0000
MeTRYPTOPHAN        M-W  @W   1    0   0.000    T
   27    3-0.9510543 0.3090237-0.1218886 0.9925438
 -69   2   0   0
    1.3500    3    1    4
    1.3500    3    1    5
     -0.422531 0.906348 0.000000       1  2  3        25  0   0
      0.358379-0.527274-0.770420       3  5  3         8  0   0
      0.998628-0.029608-0.043203       5 10 14        11  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82    0 0 11 24
    1.8032   -0.5002    0.9093       HA  1  0   0.26   11 0  7 10
    2.0183   -0.8067   -1.1787       CB  6  6  -0.39   25 0  0  0
    1.9428    1.4551    0.0000       C   7 14   5.80   11 0  8 10
    1.1278    2.3763    0.0000       O  17 26  -4.95    8 0  0  0
    1.6372   -1.8261   -1.1167       HB  1  0   0.19   25 0 11 24
    1.6372   -0.3799   -2.1065       HB  1  0   0.19   25 0 11 24
    3.5462   -0.8520   -1.2448       CG 10 11  -0.32   25 0  0  0
    4.3148   -1.4719   -2.1507       CD1 8 10   1.10   25 0  0  0
    4.4655   -0.2236   -0.3267       CD210 12   0.06   25 0  0  0
    4.2188    0.5582    0.8155       CE3 8 10  -1.03   25 0  0  0
    5.7512   -0.5067   -0.7404       CE210 12   1.93   25 0  0  0
    5.6567   -1.2900   -1.8848       NE114 22  -3.61   25 0  0  0
    3.9286   -2.0476   -2.9918       HD1 3  0   0.00   25 0  0  0
    3.2132    0.7957    1.1626       HE3 3  0   1.03   25 0  0  0
    5.3684    1.0094    1.4749       CZ3 8 10  -0.26   25 0  0  0
    6.8910   -0.0475   -0.0695       CZ2 8 10  -0.77   25 0  0  0
    6.4892   -1.6873   -2.4654       HE1 2  2   1.68   25 0  0  0
    5.2337    1.6203    2.3675       HZ3 3  0   0.13   25 0  0  0
    6.6695    0.7332    1.0713       CH2 8 10  -0.06   25 0  0  0
    7.8965   -0.2851   -0.4166       HZ2 3  0   0.39   25 0  0  0
    7.4966    1.1227    1.6404       HH2 3  0   0.13   25 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.2579    1.6166    0.0000
MeTYROSINE          M-Y  @Y   1   -1  10.100    T
   24    4-0.9335824 0.3583627-0.0697349 0.9975656
 -70   3   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.7500    2   -1    7
     -0.422531 0.906348 0.000000       1  2  3        22  0   0
      0.275629-0.454523-0.847017       3  5  3         8  0   0
      0.990269-0.065817-0.122615       5 10 10        11  0   0
      0.990267-0.065807-0.122643      18 20  1        21  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   21 0 11 20
    1.8064   -0.5104    0.9024       HA  1  0   0.26   11 0  7 10
    1.8917   -0.6954   -1.2959       CB  6  6  -0.52   22 0 21 21
    2.0183    1.4284    0.0000       C   7 14   5.80   11 0  8 10
    1.2526    2.3910    0.0000       O  17 26  -4.95    8 0  0  0
    1.4664   -1.6989   -1.3128       HB  1  0   0.32   21 0 11 20
    1.4664   -0.1548   -2.1414       HB  1  0   0.32   21 0 11 20
    3.4068   -0.7961   -1.4835       CG 10 11   0.26   22 0 21 21
    3.9238   -1.4012   -2.6111       CD1 8 10  -0.13   22 0 21 21
    4.2564   -0.2819   -0.5253       CD2 8 10  -0.13   22 0 21 21
    3.2526   -1.8074   -3.3679       HD1 3  0   0.13   22 0 21 21
    5.3498   -1.4960   -2.7877       CE1 8 10  -0.77   22 0 21 21
    5.6824   -0.3767   -0.7019       CE2 8 10  -0.77   22 0 21 21
    3.8481    0.1960    0.3652       HD2 3  0   0.13   22 0 21 21
    5.7713   -1.9713   -3.6734       HE1 3  0   0.39   22 0 21 21
    6.1587   -0.9790   -1.8244       CZ 10 13   2.90   22 0  0  0
    6.3647    0.0253    0.0471       HE2 3  0   0.39   22 0 21 21
    7.5055   -1.0685   -1.9912       OH 18 23  -4.25   22 0  0  0
    7.9579   -0.6510   -1.2132       HH  4  1   2.12   22 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3401    1.5208    0.0000
Me-BMT              BMT  @Z   1    0     0.0    T  (4R)-4-[(E)-2-butenyl]-4,N-dimethyl-L-threonine
   30    8-0.9372817 0.3485727-0.0802284 0.9967765
 -71   7
  1.35        3    1    4
  1.35        3    1    5
  1.35        3    1    7
  1.35        3    1    8
  1.35        3    1    9
  1.35        3    1   10
  1.35        3    1   11
     -0.422531 0.906348 0.000000       1  2  3        28  0   0
      0.309029-0.538644-0.783814       3  5  3         8  0   0
      0.997688 0.038526 0.056001       5 10  1        11  1   0
     -0.212020 0.438614-0.873307       5  9  3        12  0   0
      0.327128-0.574877-0.750003       9 14  3        15  1   0
      0.449714 0.892156-0.042595       9 13  3        18  0   0
     -0.212504 0.438331-0.873331      13 20  4        21  0   0
     -0.212504 0.438331-0.873331      22 24  3        25  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   15 0 11 14
    1.8136   -0.4689    0.9220       HA  1  0   0.26   11 0  7 10
    1.9428   -0.8241   -1.1992       CB  9  7   2.06   21 0 15 20
    2.0033    1.4340    0.0000       C   7 14   5.80   11 0  8 10
    1.2276    2.3886    0.0000       O  17 26  -4.95    8 0  0  0
    1.5357   -1.8345   -1.1619       HB  1  0   0.19   15 0 11 14
    1.6184   -0.1530   -2.5354       CG2 6  7  -0.92   25 0 21 24
    3.3645   -0.7692   -1.1194       OG118 23  -4.00   15 0 12 14
    3.7696   -1.2870   -1.8728       HG1 4  0   2.19   12 0  9  9
    0.5400   -0.0208   -2.6232       HG2 1  0   0.39   21 0 15 20
    2.3110    1.2210   -2.6010       CD1 6  6  -0.60   28 0 25 27
    2.1220   -1.0380   -3.6900       CD2 6  5  -0.66   21 0 18 20
    3.2100   -1.1720   -3.6020       HD2 1  0   0.32   18 0 13 13
    1.6270   -2.0200   -3.6430       HD2 1  0   0.32   18 0 13 13
    1.8880   -0.5560   -4.6510       HD2 1  0   0.32   18 0 13 13
    1.9510    1.8530   -1.7760       HD1 1  0   0.39   25 0 21 24
    3.3990    1.0880   -2.5130       HD1 1  0   0.39   25 0 21 24
    1.9920    1.8790   -3.9120       CE 10 10  -0.19   28 0  0  0
    1.3550    1.3720   -4.6360       HE  1  0   0.19   28 0 25 27
    2.4880    3.0870   -4.1910       CZ 10 10  -0.19   28 0  0  0
    3.1250    3.5940   -3.4670       HZ  1  0   0.19   28 0 25 27
    2.1690    3.7450   -5.5020       CX  6  5  -0.96   28 0  0  0
    2.5290    3.1120   -6.3270       HX  1  0   0.32   28 0  0  0
    1.0810    3.8780   -5.5900       HX  1  0   0.32   28 0  0  0
    2.6470    4.7260   -5.5490       HX  1  0   0.32   28 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3240    1.5403    0.0000
MeORNITHINE         MOR  @O   1    1   9.500    T
   21    5-0.9378933 0.3469239-0.0818840 0.9966419
 -72   5   0   0
    1.3500    3    1    4
    1.3500    3    1    5
    1.3500    3    1    6
    1.3500    3    1    7
    0.9000    3    1    8
     -0.422531 0.906348 0.000000       1  2  3        19  0   0
      0.305684-0.481239-0.821564       3  5  3         8  0   0
      0.998440-0.028236-0.048170       5 10  3        11  0   0
      0.305684-0.481239-0.821564      10 13  3        14  0   0
      0.998892-0.023783-0.040607      13 16  2        17  0   0
                                     N  14 22  -4.59   11    7 10
   -0.6742    1.3063    0.0000       CN 12  5   0.62    7 0  4  6
    1.4700    0.0000    0.0000       CA  9  7   0.82   14 0 11 13
    1.7985   -0.5049    0.9084       HA  1  0   0.26   11 0  7 10
    1.9377   -0.7363   -1.2570       CB  6  6  -0.39   17 0 14 16
    2.0008    1.4350    0.0000       C   7 14   5.80   11 0  8 10
    1.2234    2.3882    0.0000       O  17 26  -4.95    8 0  0  0
    1.5412   -1.7516   -1.2568       HB  1  0   0.26   14 0 11 13
    1.5412   -0.2395   -2.1425       HB  1  0   0.26   14 0 11 13
    3.4653   -0.7795   -1.3307       CG  6  6  -0.32   19 0 17 18
    3.8618    0.2359   -1.3309       HG  1  0   0.26   17 0 14 16
    3.8618   -1.2762   -0.4452       HG  1  0   0.26   17 0 14 16
    3.9330   -1.5158   -2.5877       CD  6  6   1.41   19 0  0  0
    3.5388   -2.5320   -2.5889       HD  1  0  -0.06   19 0 17 18
    3.5388   -1.0199   -3.4747       HD  1  0  -0.06   19 0 17 18
    5.4114   -1.5510   -2.6478       NE 14 15  -5.09   19 0  0  0
    5.8130   -0.6202   -2.6696       HE  2  2   1.93   19 0  0  0
    5.7296   -2.0347   -3.4736       HE  2  2   1.93   19 0  0  0
    0.0724    2.1005    0.0000       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934    0.8900       HCN 1  0   0.55    0 0  0  0
   -1.2974    1.3934   -0.8900       HCN 1  0   0.55    0 0  0  0
    3.3214    1.5435    0.0000
GAMMA-CARBOXY-GLU   GLA  E    0   -2     4.3     F 
   17    4-0.9378933 0.3469239-0.0818840 0.9966419
 -73   2
   1.35       3    1    4
   1.35       3    1    5
      0.358376-0.514654-0.778909       3  5  3         8  0   0
      0.982107-0.165992-0.088957       5 10  3        11  0   0
      0.561668 0.824744 0.065769      10 12  2        14  1   0
      0.184783-0.525416-0.830538      10 13  2        16  0   0
                                     N  14 22  -4.59   11    7 10     1
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6     2
    1.4530    0.0       0.0          CA  9  7   0.82   14   11 13     3
    1.7427   -0.5017    0.9233       HA  1  0  -0.25   11    7 10     4
    2.0013   -0.8360   -1.1580       CB  6  6  -0.24    0   14 17     5
    1.9838    1.4350    0.0          C   7  4   5.80   11    8 10     6
    1.2064    2.3882    0.0          O  17 26  -4.95    8    0  0     7
    1.6540   -1.8650   -1.0650       HB  1  0   0.19   14   11 13     8
    1.6540   -0.4240   -2.1060       HB  1  0   0.19   14   11 13     9
    3.5120   -0.9760   -1.3520       CG  6  6  -1.72    0    0  0    10
    3.9310   -1.4350   -0.4570       HG  1  0  -0.23    0   14 17    11
    4.1660    0.3890   -1.5740       CD1 7 14   4.69    0   16 17    12
    3.8310   -1.8520   -2.5660       CD2 7 14   4.69    0   14 15    13
    5.4040    0.4050   -1.7450       OE117 26  -8.11   16    0  0    14
    3.4120    1.3870   -1.5670       OE217 26  -8.11   16    0  0    15
    2.8590   -2.3130   -3.2030       OE317 26  -8.11    0    0  0    16
    5.0380   -2.0420   -2.8280       OE417 26  -8.11    0    0  0    17
    3.2771    1.5756    0.0
4NO2PHENYLALANINE   FNO  F<   0    0   0.000    F
   22    2-0.9335824 0.3583627-0.0697349 0.9975656
 -74   1
   1.35       3    1    4
      0.292360-0.460991-0.837862       3  5  3         8
      0.992548-0.058693-0.106797       5 10 12        11
                                     N  14 22  -4.59   11    7 10
   -0.4226    0.9063    0.0          HN  2  2   2.27    7    4  6
    1.4530    0.0       0.0          CA  9  7   0.82    0   11 20
    1.7765   -0.5114    0.9066       HA  1  0   0.26   11    7 10
    1.9003   -0.7053   -1.2819       CB  6  6  -0.52    0    0  0
    2.0013    1.4284    0.0          C   7 14   5.80   11    8 10
    1.2356    2.3910    0.0          O  17 26  -4.95    8    0  0
    1.4836   -1.7124   -1.2948       HB  1  0   0.32    0   11 20
    1.4836   -0.1770   -2.1395       HB  1  0   0.32    0   11 20
    3.3976   -0.7939   -1.4430       CG 10 11  -0.24    0    0  0
    3.9403   -1.4382   -2.5459       CD1 8 10  -1.63    0    0  0
    4.2555   -0.2680   -0.4872       CD2 8 10  -1.63    0    0  0
    3.2746   -1.8155   -3.3222       HD1 3  0   1.60    0    0  0
    5.3064   -1.5688   -2.6870       CE1 8 10  -0.04    0    0  0
    5.6230   -0.3935   -0.6191       CE2 8 10  -0.04    0    0  0
    3.8501    0.2221    0.3979       HD2 3  0   1.60    0    0  0
    5.7259   -2.0478   -3.5717       HE1 3  0   1.73    0    0  0
    6.1195   -1.0726   -1.7013       CZ  8 10  -4.19    0    0  0
    6.2983    0.0270    0.1261       HE2 3  0   1.73    0    0  0
    7.5667   -1.2569   -1.8181       N  14     16.84    0    0  0
    8.2759   -0.8152   -0.9424       O  17     -7.73    0    0  0
    7.9950   -1.8581   -2.7773       O  17     -7.73    0    0  0
    3.3231    1.5208    0.0
DiMet-PRO-DOWN      DPD  P:   1    0   0.000    F
   20    2-0.9252097 0.3794562-0.0471019 0.9988901
 -75   2   3
  1.35        3    1    4
  1.35        3    1    5
     -0.716492 0.111768 0.688583       2 13  3        15  0   0
     -0.404842 0.236474-0.883280       2 14  3        18  1   0
                                     N  14 22  -3.82    0    7  7
   -0.5454    1.3705    0.0          CD 12  8   1.22    0    7  7
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0
    1.8412   -0.6843   -0.7605       HA  1  0   0.27    0    7  7
    1.8274    1.4657   -0.2479       CB  6  8  -0.33    0    0  0
    2.0418    1.4063    0.0          C   7 14   5.88    0    0  0
    1.2981    2.3861    0.0          O  17 26  -4.89   15    8 14
    2.7537    1.7400    0.2569       HB  1  0   0.30    0   15 20
    1.9706    1.6687   -1.3092       HB  1  0   0.30    0   15 20
    0.6530    2.2217    0.3050       CG  6  8  -0.44    0   15 20
    0.7585    2.3825    1.3779       HG  1  0   0.32    0   15 20
    0.5651    3.2048   -0.1575       HG  1  0   0.32    0   15 20
   -1.6416    1.5415    1.0535       CE1 6  5  -0.92    0   18 20
   -1.1648    1.7323   -1.3514       CE2 6  5  -0.92    0   15 17
   -2.4564    0.8477    0.8467       HE1 1  0   0.33   18    0  0
   -1.2315    1.3351    2.0422       HE1 1  0   0.33   18    0  0
   -2.0189    2.5636    1.0234       HE1 1  0   0.33   18    0  0
   -1.9762    1.0403   -1.5767       HE2 1  0   0.33    0    0  0
   -1.5555    2.7491   -1.3120       HE2 1  0   0.33    0    0  0
   -0.4045    1.6657   -2.1296       HE2 1  0   0.33    0    0  0
    3.3653    1.4687    0.0
DiMet-PRO-UP        DPU  P;   1    0   0.000    F
   20    2-0.9252097 0.3794562-0.0471019 0.9988901
 -75   2   2
  1.35        3    1    4
  1.35        3    1    5
     -0.316810 0.274129 0.908011       2 13  3        15  0   0
     -0.779428 0.089871-0.620013       2 14  3        18  1   0
                                     N  14 22  -3.82    0    7  7
   -0.5454    1.3705    0.0          CD 12  8   1.22    0    7  7
    1.4650    0.0       0.0          CA  9  9   0.73    0    0  0
    1.8404   -0.4511   -0.9186       HA  1  0   0.27    0    7  7
    1.8274    1.4775    0.1631       CB  6  8  -0.33    0    0  0
    2.0418    1.4063    0.0          C   7 14   5.88    0    0  0
    1.2981    2.3861    0.0          O  17 26  -4.89   15    8 14
    1.9578    1.7459    1.2115       HB  1  0   0.30    0   15 20
    2.7595    1.7213   -0.3466       HB  1  0   0.30    0   15 20
    0.6399    2.2031   -0.4593       CG  6  8  -0.44    0   15 20
    0.5687    3.2337   -0.1116       HG  1  0   0.32    0   15 20
    0.7122    2.2379   -1.5464       HG  1  0   0.32    0   15 20
   -1.0301    1.7899    1.3892       CE1 6  5  -0.92    0   18 20
   -1.7379    1.5080   -0.9486       CE2 6  5  -0.92    0   15 17
   -1.8146    1.1100    1.7215       HE1 1  0   0.33   18    0  0
   -0.1973    1.7537    2.0915       HE1 1  0   0.33   18    0  0
   -1.4242    2.8052    1.3459       HE1 1  0   0.33   18    0  0
   -2.5294    0.8252   -0.6394       HE2 1  0   0.33    0    0  0
   -2.1101    2.5320   -0.9191       HE2 1  0   0.33    0    0  0
   -1.4251    1.2647   -1.9640       HE2 1  0   0.33    0    0  0
    3.3653    1.4687    0.0
AMINO - H2          H2N  H    1    1     7.8
    4    0    0    0    0    0    0    0    0    0    0    0    0    0          
   1    0.0       0    0    0                                                   
    0                                                                           
    7    0    0    0    0    0    0    0    0    0    0    0    0    0          
    4    0    0    0    0    0    0    0    0    0    0    0    0    0          
    6    0    0    0    0    0    0    0    0    0    0    0    0    0          
   -0.3798    0.4701    0.8142       H2  2  2   0.98    0    0  0               
    0.0       0.0       0.0          N  14 15  -4.28    0    0  0               
   -0.3798   -0.9402    0.0000       H2  2  2   0.98    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
AMINO - H3+         H3N  H+   1    1     7.8                                    
    5    0    0    0    0    0    0    0    0    0    0    0    0    0          
   2    0.0       0    0    0                                                   
    0                                                                           
    7    7    0    0    0    0    0    0    0    0    0    0    0    0          
    4    4    0    0    0    0    0    0    0    0    0    0    0    0          
    6    6    0    0    0    0    0    0    0    0    0    0    0    0          
   -0.3380    0.4780    0.8279       H3  2  3   4.56    0    0  0               
   -0.3380    0.4780   -0.8279       H3  2  3   4.56    0    0  0               
    0.0       0.0       0.0          N  15 16  -3.12    0    0  0               
   -0.3380   -0.9560    0.0000       H3  2  3   4.56    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
AMINO -CH3          CH3  M    1                                                 
    7    1    4    5    0    0    0    0    0    0    0    0    0    0          
   3    0.0       0    0    0                                                   
    6                                                                           
    4    4    4    7    0    0    0    0    0    0    0    0    0    0          
    2    2    2    4    0    0    0    0    0    0    0    0    0    0          
    3    3    3    6    0    0    0    0    0    0    0    0    0    0          
   -1.6470    0.6670    1.1550       HC  1  0   0.26    0    0  0               
   -0.2180    0.1850    2.1000       HC  1  0   0.26    0    0  0               
   -0.2180    1.7260    1.2100       HC  1  0   0.26    0    0  0               
   -0.5580    0.6910    1.1960       C   6  5  -0.78    0    0  0               
    0.0       0.0       0.0          N  14 15  -4.59    0    0  0               
   -0.3800   -0.9400    0.0          HN  2  2   2.27    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
AMINO-COCH3         ACE  A    1                                                 
    9    2    4    6    6    7    0    0    0    0    0    0    0    0          
  -4   10.0000    2   -1    2                                                   
    5    8                                                                      
    2    2    2    4    4    7    0    0    0    0    0    0    0    0          
    1    1    1    2    2    4    0    0    0    0    0    0    0    0          
    1    1    1    3    3    6    0    0    0    0    0    0    0    0          
   -2.6331   -1.9640    0.0          HC  1  0   0.26    0    5  5               
   -2.4719   -0.4310   -0.8900       HC  1  0   0.26    0    5  5               
   -2.4719   -0.4310    0.8900       HC  1  0   0.26    0    5  5               
   -2.1643   -0.9800    0.0          CA  6  5  -1.66    0    0  0               
   -0.1724   -2.2550    0.0          O  17 26  -4.97    0    0  0               
   -0.6824   -1.1358    0.0          C   7 14   5.85    0    0  0               
    0.0       0.0       0.0          N  14 22  -4.59    0    0  0               
   -0.3800    0.9400    0.0          HN  2  2   2.27    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
FORMYL              FYL  F    1                                                 
    6    1    3    4    0    0    0    0    0    0    0    0    0    0          
  -5   10.0000    2   -1    1                                                   
    5                                                                           
    4    4    7    0    0    0    0    0    0    0    0    0    0    0          
    2    2    4    0    0    0    0    0    0    0    0    0    0    0          
    3    3    6    0    0    0    0    0    0    0    0    0    0    0          
   -1.7320   -0.8281    0.0          HC  3  0  -0.64    0    0  0               
   -0.1583   -2.2687    0.0          O  17 26  -4.90    0    0  0               
   -0.6901   -1.1486    0.0          C   7 14   5.54    0    0  0               
    0.0       0.0       0.0          N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0          HN  2  2   2.27    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
END-PRO,CIS-H       CHP  P-   1
   18    2   13   15   15   16                                                  
  -6   10.000     2   -1    2                                                   
   14   17                                                                      
    2    2    2    2    2    2    2    2    2    2    2    2    4    4          
    7                                                                           
    1    1    1    1    1    1    1    1    1    1    1    1    2    2          
    4                                                                           
    1    1    1    1    1    1    1    1    1    1    1    1    3    3          
    6                                                                           
   -2.1485   -3.0361    0.1467       HN  2  2   1.39    0   15 15               
   -2.8367   -2.3255    0.0000       N  15 19  -3.31    0   15 15               
   -3.8406   -2.3495    1.1143       CD 12  8   0.85    0   15 15               
   -3.4623   -2.9011    1.9750       HD  5  0   0.03    0   15 15               
   -4.7641   -2.8380    0.8035       HD  5  0   0.03    0   15 15               
   -4.0768   -0.9009    1.4549       CG  6  8  -0.48    0   15 15               
   -4.4239   -0.7794    2.4810       HG  1  0   0.18    0   15 15               
   -4.8310   -0.4525    0.8083       HG  1  0   0.18    0   15 15               
   -2.7275   -0.2786    1.2481       CB  6  8  -0.30    0   15 15               
   -2.0782   -0.4380    2.1090       HB  1  0   0.15    0   15 15               
   -2.8031    0.7988    1.1011       HB  1  0   0.15    0   15 15               
   -2.4069   -0.3985   -0.8964       HA  1  0   0.13    0   15 15               
   -2.1851   -0.9778    0.0000       CA  9  9   0.35    0    0  0               
   -0.1723   -2.2550    0.0000       O  17 26  -5.07    0    0  0               
   -0.6824   -1.1357    0.0000       C   7 14   5.72    0    0  0               
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0000       HN  2  2   2.27    0    0  0               
    1.4530    0.0000    0.0000       CA  9  7   0.82    0    0  0               
END-PRO,TRANS-H     THP  P    1
   18    2   13   15   15   16                                                  
  -7   10.000     2   -1    2                                                   
   14   17                                                                      
    2    2    2    2    2    2    2    2    2    2    2    2    4    4          
    7                                                                           
    1    1    1    1    1    1    1    1    1    1    1    1    2    2          
    4                                                                           
    1    1    1    1    1    1    1    1    1    1    1    1    3    3          
    6                                                                           
   -3.2955   -2.4816   -0.8747       HN  2  2   1.39    0   15 15               
   -2.8367   -2.3255    0.0000       N  15 19  -3.31    0   15 15               
   -3.8406   -2.3495    1.1143       CD 12  8   0.85    0   15 15               
   -3.4623   -2.9011    1.9750       HD  5  0   0.03    0   15 15               
   -4.7641   -2.8380    0.8035       HD  5  0   0.03    0   15 15               
   -4.0768   -0.9009    1.4549       CG  6  8  -0.48    0   15 15               
   -4.4239   -0.7794    2.4810       HG  1  0   0.18    0   15 15               
   -4.8310   -0.4525    0.8083       HG  1  0   0.18    0   15 15               
   -2.7275   -0.2786    1.2481       CB  6  8  -0.30    0   15 15               
   -2.0782   -0.4380    2.1090       HB  1  0   0.15    0   15 15               
   -2.8031    0.7988    1.1011       HB  1  0   0.15    0   15 15               
   -2.4069   -0.3985   -0.8964       HA  1  0   0.13    0   15 15               
   -2.1851   -0.9778    0.0000       CA  9  9   0.35    0    0  0               
   -0.1723   -2.2550    0.0000       O  17 26  -5.07    0    0  0               
   -0.6824   -1.1357    0.0000       C   7 14   5.72    0    0  0               
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0000       HN  2  2   2.27    0    0  0               
    1.4530    0.0000    0.0000       CA  9  7   0.82    0    0  0               
END-H2+-PRO         AHP  P+   1    1     7.8 
   19    2   14   16   16   17                                                  
  -8   10.000     2   -1    2                                                   
   15   18                                                                      
    2    2    2    2    2    2    2    2    2    2    2    2    2    4          
    4    7                                                                      
    1    1    1    1    1    1    1    1    1    1    1    1    1    2          
    2    4                                                                      
    1    1    1    1    1    1    1    1    1    1    1    1    1    3          
    3    6                                                                      
   -3.2955   -2.4816   -0.8747       H2  2  3   3.22    0   15 15               
   -2.1485   -3.0361    0.1467       H2  2  3   3.22    0   15 15               
   -2.8367   -2.3255    0.0000       N  15 18  -3.20    0   15 15               
   -3.8406   -2.3495    1.1143       CD 12  8   0.57    0   15 15               
   -3.4623   -2.9011    1.9750       HD  5  0   1.26    0   15 15               
   -4.7641   -2.8380    0.8035       HD  5  0   1.26    0   15 15               
   -4.0768   -0.9009    1.4549       CG  6  8 -0.55    0   15 15               
   -4.4239   -0.7794    2.4810       HG  1  0   1.11    0   15 15               
   -4.8310   -0.4525    0.8083       HG  1  0   1.11    0   15 15               
   -2.7275   -0.2786    1.2481       CB  6  8  -0.45    0   15 15               
   -2.0782   -0.4380    2.1090       HB  1  0   1.11    0   15 15               
   -2.8031    0.7988    1.1011       HB  1  0   1.11    0   15 15               
   -2.4069   -0.3985   -0.8964       HA  1  0   1.21    0   15 15               
   -2.1851   -0.9778    0.0000       CA  9  9   0.05    0    0  0               
   -0.1723   -2.2550    0.0000       O  17 26  -4.06    0    0  0               
   -0.6824   -1.1357    0.0000       C   7 14   5.91    0    0  0               
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0000       HN  2  2   2.27    0    0  0               
    1.4530    0.0000    0.0000       CA  9  7   0.82    0    0  0               
PYROGLUTAMIC        PGL  G    1              
   17    2   12   14   14   15    0    0    0    0    0    0    0    0          
  -9   10.0000    2   -1    2                                                   
   13   16                                                                      
    2    2    2    2    2    2    2    2    2    2    2    4    4    7          
    1    1    1    1    1    1    1    1    1    1    1    2    2    4          
    1    1    1    1    1    1    1    1    1    1    1    3    3    6          
   -2.6957   -0.3084    1.2859       CB  6  8  -0.39    0   13 13               
   -1.9823   -0.4251    2.1016       HB  1  0   0.26    0   13 13               
   -2.8545    0.7617    1.1522       HB  1  0   0.26    0   13 13               
   -4.0144   -1.0524    1.5675       CG  6  8  -1.42    0   13 13               
   -4.1338   -1.2458    2.6335       HG  1  0   0.45    0   13 13               
   -4.8727   -0.4585    1.2533       HG  1  0   0.45    0   13 13               
   -3.9366   -2.3247    0.8002       CD  7 14   5.80    0   13 13               
   -4.7043   -3.2807    0.8981       OE 17 26  -4.90    0   13 13               
   -2.8478   -2.2784    0.0          N  14 22  -4.64    0   13 13               
   -2.5204   -3.0575   -0.5348       HN  2  2   2.32    0   13 13               
   -2.4516   -0.4662   -0.8241       HA  1  0   0.26    0   13 13               
   -2.2040   -0.9758    0.0          CA  9  9   0.65    0    0  0               
   -0.1724   -2.2549    0.0          O  17 26  -4.90    0    0  0               
   -0.6824   -1.1357    0.0          C   7 14   5.80    0    0  0               
    0.0       0.0       0.0          N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0          HN  2  2   2.27    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
AMINO (CYCLIZING)   HN-  H_   1                                                 
    3    0    0    0    0    0    0    0    0    0    0    0    0    0          
  10    0.0       0    0    0                                                   
    0                                                                           
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0.0       0.0       0.0          N  14 22  -4.59    0    0  0               
   -0.4226    0.9063    0.0          HN  2  2   2.27    0    0  0               
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0               
CARBOXYL - COOH     CXH  O    2   -1    3.75
    3    1    0    2    0    0    0    0    0    0    0    0    0    0          
 -11    4.0000    2   -1    3                                                   
    2                                                                           
    2    1    0    2    2    0    0    0    0    0    0    0    0    0          
    1    0    2    1    1    0    2    0    0    0    0    0    0    0          
    1    0    2    1    1    0    2    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0          O  17 26   0.0     0    0  0               
    0.5452   -1.1691    0.0          OT 18 23  -4.31    0    0  0               
    1.5414   -1.0820    0.0          HT  1  0   3.02    0    0  0               
CARBOXYL - O        OCC  O-   2   -1    3.75
    2    0    0    0    0    0    0    0    0    0    0    0    0    0          
  12    0.0       0    0    0                                                   
    0                                                                           
    0    1    0    0    0    0    0    0    0    0    0    0    0    0          
    1    0    0    1    1    0    0    0    0    0    0    0    0    0          
    1    0    0    1    1    0    0    0    0    0    0    0    0    0          
    0.5675    1.1138    0.0          O  17 27  -8.56    0    0  0               
    0.5675   -1.1138    0.0          OT 17 27  -8.56    0    0  0               
CARBOXYL-CH3        CCC  L    2                                                 
    5    1    0    2    0    0    0    0    0    0    0    0    0    0          
  13    0.0       0    0    0                                                   
    2                                                                           
    2    1    0    2    2    0    0    0    0    0    0    0    0    0          
    1    0    2    1    1    0    2    0    0    0    0    0    0    0          
    1    0    4    1    1    0    4    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0          O  17 25   0.0     0    0  0               
    0.5621   -1.2054    0.0          CA  6  5  -2.31    0    0  0               
    0.2499   -1.7518    0.8900       HC  1  0   0.77    0    0  0               
    0.2499   -1.7518   -0.8900       HC  1  0   0.77    0    0  0               
    1.6470   -1.1003    0.0          HC  1  0   0.77    0    0  0               
CARBOXYL-NH2        NCC  N    2                                                 
    4    1    0    2    0    0    0    0    0    0    0    0    0    0          
 -14   10.0000    2   -1    3                                                   
    2                                                                           
    2    1    0    2    2    0    0    0    0    0    0    0    0    0          
    1    0    2    1    1    0    2    0    0    0    0    0    0    0          
    1    0    3    1    1    0    3    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0          O  17 26   0.0     0    0  0               
    0.5600   -1.2009    0.0          N  14 22  -5.02    0    0  0               
   -0.0136   -2.0200    0.0          H2  2  2   2.51    0    0  0               
    1.5562   -1.2880    0.0          H2  2  2   2.51    0    0  0               
CARBOXYL-NHCH3      NME  C    2                                                 
    7    2    0    2    2    4    0    0    0    0    0    0    0    0          
 -15   10.0000    2   -1    3                                                   
    2    4                                                                      
    2    1    4    2    2    0    4    0    0    0    0    0    0    0          
    1    0    2    1    1    4    2    0    0    0    0    0    0    0          
    1    0    3    1    1    6    3    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0          O  17 26   0.0     0    0  0               
    0.5600   -1.2009    0.0          N  14 22  -4.45    0    4  6               
    0.0449   -2.0580    0.0          H   2  2   2.10    0    0  0               
    2.0050   -1.3527    0.0          CA  6  5   0.64    0    0  0               
    2.4200   -0.8796   -0.8900       HC  1  0   0.57    0    0  0               
    2.4200   -0.8796    0.8900       HC  1  0   0.57    0    0  0               
    2.2590   -2.4127    0.0          HC  1  0   0.57    0    0  0               
N, N - DIMETHYL     DME  D    2                                                 
   10    3    0    2    2    3    2    4                                        
 -16   10.0000    2   -1    3                                                   
    2    4    7                                                                 
    2    1    4    2    2    0    4    0    0    0    0    0    0    0          
    1    0    2    1    1    4    2    0    0    0    0    0    0    0          
    1    0    3    1    1    9    3    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0000       O  17 26   0.0     0    0  0               
    0.5747   -1.2326    0.0          N  14 22  -3.62    0    4  6               
   -0.1395   -2.5209    0.0000       C1  6  5   0.64    0    7  9               
    2.0396   -1.3866    0.0000       C2  6  5   0.64    7    0  0               
    2.4547   -0.9136   -0.8900       HC2 1  0   0.39    7    0  0               
    2.4547   -0.9136    0.8900       HC2 1  0   0.39    7    0  0               
    2.2935   -2.4467    0.0000       HC2 1  0   0.39    0    0  0               
   -0.7650   -2.5895    0.8900       HC1 1  0   0.39    0    0  0               
   -0.7650   -2.5895   -0.8900       HC1 1  0   0.39    0    0  0               
    0.5832   -3.3369    0.0000       HC1 1  0   0.39    0    0  0               
METHYL ESTER        MES  T    2                                                 
    6    2    0    2    2    3    0    0    0    0    0    0    0    0          
 -17    3.0000    2   -1    3                                                   
    2    3                                                                      
    2    1    3    2    2    0    3    0    0    0    0    0    0    0          
    1    0    2    1    1    3    2    0    0    0    0    0    0    0          
    1    0    2    1    1    5    2    0    0    0    0    0    0    0          
    0.6753    1.0399    0.0          O  17 26   0.0     0    0  0               
    0.5532   -1.2424    0.0          O  19 24  -3.87    0    0  0               
    2.0023   -1.1918    0.0          C   6  5   1.74    0    0  0               
    2.3475   -0.6656   -0.8900       HC  1  0   0.71    0    0  0               
    2.3475   -0.6656    0.8900       HC  1  0   0.71    0    0  0               
    2.4013   -2.2062    0.0          HC  1  0   0.71    0    0  0               
ETHYL ESTER         EES  E    2                                                 
    9    3    0    2    2    3    3    6    0    0    0    0    0    0          
 -18    3.0000    2   -1    3                                                   
    2    3    6                                                                 
    2    1    3    2    2    6    3    0    0    0    0    0    0    0          
    1    0    2    1    1    3    2    0    0    0    0    0    0    0          
    1    0    2    1    1    5    2    0    0    0    0    0    0    0          
    0.6753    1.0399    0.0          O  17 26   0.0     0    6  8               
    0.5532   -1.2424    0.0          O  19 24  -3.87    0    0  0               
    2.0023   -1.1918    0.0          C   6  6   2.00    0    6  8               
    2.3506   -0.6450   -0.8762       H2  1  0   0.52    0    6  8               
    2.3506   -0.6450    0.8762       H2  1  0   0.52    0    0  0               
    2.6001   -2.6002    0.0          C   6  5  -1.30    0    0  0               
    2.2691   -3.1354    0.8900       HC  1  0   0.71    0    0  0               
    2.2691   -3.1354   -0.8900       HC  1  0   0.71    0    0  0               
    3.6880   -2.5331    0.0          HC  1  0   0.71    0    0  0               
AMINO-T-BOC         BOC  B    1
   19    6    4   13    8   13   12   13   13   14   14   16   16   17    4    4
 -19   10.0000    2   -1    6    1.3500    3    1    1    1.3500    3    1    2 
        1.3500    3    1    3   
    1    5    9   15   15   18
    1    1    1    1    1    1    1    1    1    1    1    1    2    4
    4    7
    0    0    0    0    0    0    0    0    0    0    0    0    1    2
    2    4
    0    0    0    0    0    0    0    0    0    0    0    0    1    3
    3    6
   -5.1592   -1.8557    0.0000       HC2 1  0   0.41    5 7  8  8  1
                                                        911 12 12  1
                                                       15   14 14
   -4.3583   -0.5385   -0.8900       HC2 1  0   0.41    5 7  8  8  1
                                                        911 12 12  1
                                                       15   14 14
   -4.3583   -0.5385    0.8900       HC2 1  0   0.41    5 7  8  8  1 
                                                        911 12 12  1
                                                       15   14 14
   -4.3148   -1.1663    0.0000       C2  6  5  -1.13   1515  5  7  1
                                                             9 11  1
                                                            16 16
   -3.6340   -3.5718    1.2576       HC1 1  0   0.41    911 12 12  1
                                                       15   14 14
   -3.0391   -2.1395    2.1312       HC1 1  0   0.41    911 12 12  1
                                                       15   14 14
   -1.8900   -3.2186    1.3044       HC1 1  0   0.41    911 12 12  1
                                                       15   14 14
   -2.8863   -2.7786    1.2615       C1  6  5  -1.13   1515  9 11  1
                                                            16 16
   -3.6437   -3.5757   -1.2462       HC3 1  0   0.41   15   14 14
   -1.8988   -3.2285   -1.3010       HC3 1  0   0.41   15   14 14
   -3.0473   -2.1499   -2.1293       HC3 1  0   0.41   15   14 14
   -2.8935   -2.7850   -1.2568       C3  6  5  -1.13   1515 16 16
   -3.0195   -1.9539    0.0000       C4  9  8   2.32    0   15 15
   -2.0098   -0.8787    0.0000       O1 19 24  -4.81    0    0  0
   -0.1937   -2.2496    0.0000       O2 17 26  -5.65    0    0  0
   -0.6967   -1.1458    0.0000       C   7 14   7.84    0    0  0
    0.0000    0.0000    0.0000       N  13 22  -4.59    0    0  0
   -0.4226    0.9063    0.0000       HN  2  2   2.27    0    0  0
    1.4530    0.0000    0.0000       CA  9  7   0.82    0    0  0
CARBOXYL(CYCLIZING) CXL  O_   2
    1    0    0    0    0    0    0    0    0    0    0    0    0    0          
  20    0.0       0    0    0                                                   
    0                                                                           
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0000       O  17 26   0.0     0    0  0               
MPA (HALF S-S)      MPA  R_   1
   12    3    4    7    7    9    9   10                                  3    2
 -21   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4

    5    8   11
    1    1    1    2    2    2    4    4    7
    0    0    0    1    1    1    2    2    4
    0    0    0    1    1    1    3    3    6
   -4.7154   -1.9665    0.0000       SG 21 28  -0.25    8 8  5  6  1
                                                             9  9
   -2.5759   -2.8807   -0.8648       HB  1  0   0.51    8 8  5  6  1
                                                             9  9
   -2.5759   -2.8807    0.8648       HB  1  0   0.51    8 8  5  6  1
                                                             9  9
   -2.9230   -2.3153    0.0000       CB  6  6  -1.42    0    8  8
   -2.4630   -0.3878    0.8648       HA  1  0   0.37    0    8  8
   -2.4630   -0.3878   -0.8648       HA  1  0   0.37    0    8  8
   -2.1638   -0.9800    0.0000       CA  6  6  -0.97    0    0  0
   -0.1720   -2.2552    0.0000       O  17 26  -4.97    0    0  0
   -0.6820   -1.1360    0.0000       C   7 14   5.85    0    0  0
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0
   -0.4231    0.9061    0.0000       HN  2  2   2.27    0    0  0
    1.4530    0.0000    0.0000       CA  6  7   0.82    0    0  0
DMP (HALF S-S)      DMP  D_   1     
   18    5    4   10    8   10   10   13   13   15   15   16              5    4
 -22   10.0000    2   -1    5    1.3500    3    1    3    1.3500    3    1    1
        1.3500    3    1    2    0.7500    3    1    6
    1    5   11   14  17
    1    1    1    1    1    1    1    1    1    2    2    2    4    4
    7
    0    0    0    0    0    0    0    0    0    1    1    1    2    2
    4
    0    0    0    0    0    0    0    0    0    1    1    1    3    3
    6
   -3.4586   -3.9678   -1.2575       HG1 1  0   0.15    5 7  8  8  1
                                                       1112  9  9  1
                                                       1415 13 13   
   -3.0533   -2.4933   -2.1570       HG1 1  0   0.15    5 7  8  8  1
                                                       1112  9  9  1
                                                       1415 13 13   
   -1.7793   -3.3987   -1.3176       HG1 1  0   0.15    5 7  8  8  1
                                                       1112  9  9  1
                                                       1415 13 13   
   -2.8216   -3.0834   -1.2703       CG1 6  5   0.00   1414  5  7  1
                                                            11 12  1
                                                            15 15
   -3.4586   -3.9678    1.2575       HG2 1  0   0.15   1112  9  9  1
                                                       1415 13 13   
   -1.7793   -3.3987    1.3176       HG2 1  0   0.15   1112  9  9  1
                                                       1415 13 13   
   -3.0533   -2.4933    2.1570       HG2 1  0   0.15   1112  9  9  1
                                                       1415 13 13   
   -2.8216   -3.0834    1.2703       CG2 6  5   0.00   1414 11 12  1
                                                            15 15   
   -4.8074   -1.6167    0.0000       SG 21 28  -0.31   1414 11 12  1
                                                            15 15
   -3.0612   -2.2426    0.0000       CB  6  8  -1.71    0   14 14   
   -2.4284   -0.3714    0.8647       HA  1  0   0.34    0   14 14
   -2.4284   -0.3714   -0.8647       HA  1  0   0.34    0   14 14
   -2.1638   -0.9800    0.0000       CA  6  6  -0.44    0    0  0
   -0.1720   -2.2552    0.0000       O  17 26  -4.97    0    0  0
   -0.6820   -1.1360    0.0000       C   7 14   5.85    0    0  0
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0
   -0.4231    0.9061    0.0000       HN  2  2   2.27    0    0  0
    1.4530    0.0000    0.0000       CA  6  7   0.82    0    0  0
CPP(AX) (HALF S-S)  CPP  C_   1
   25    3   17   20   20   22   22   23                                  3    2
 -23   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4

   18   21   24 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    2    2    2    4    4    7 
    0    0    0    0    0    0    0    0    0    0    0    0    0    0
    0    0    1    1    1    2    2    4
    0    0    0    0    0    0    0    0    0    0    0    0    0    0
    0    0    1    1    1    3    3    6
   -1.7072   -5.3504   -0.0225       HE  1  0   0.26   2121 18 19  1
                                                            22 22
   -3.2013   -6.2667    0.0306       HE  1  0   0.10   2121 18 19  1
                                                            22 22
   -2.8494   -5.0345    2.1221       HD1 1  0   0.16   2121 18 19  1
                                                            22 22
   -4.2973   -4.4539    1.2836       HD1 1  0   0.12   2121 18 19  1
                                                            22 22
   -2.8495   -5.0345   -2.1222       HD2 1  0   0.16   2121 18 19  1
                                                            22 22
   -4.2973   -4.4539   -1.2835       HD2 1  0   0.12   2121 18 19  1
                                                            22 22
   -1.5551   -3.1750    1.2930       HG1 1  0   0.37   2121 18 19  1
                                                            22 22
   -2.9418   -2.5593    2.1532       HG1 1  0   0.10   2121 18 19  1
                                                            22 22
   -1.5552   -3.1764   -1.2921       HG2 1  0   0.37   2121 18 19  1
                                                            22 22
   -2.9418   -2.5593   -2.1532       HG2 1  0   0.10   2121 18 19  1
                                                            22 22
   -2.7930   -5.2565   -0.0001       CE  6  6  -0.42   2121 18 19  1
                                                            22 22
   -3.2090   -4.4995    1.2432       CD1 6  6  -0.40   2121 18 19  1
                                                            22 22
   -3.2090   -4.4995   -1.2432       CD2 6  6  -0.40   2121 18 19  1
                                                            22 22
   -2.6420   -3.1011    1.2562       CG1 6  6  -0.26   2121 18 19  1
                                                            22 22
   -2.6420   -3.1011   -1.2562       CG2 6  6  -0.26   2121 18 19  1
                                                            22 22
   -4.7681   -1.8953    0.0000       SG 21 28  -0.37   2121 18 19  1
                                                            22 22
   -2.9715   -2.2735    0.0000       CB  6  8  -1.18    0   21 21
   -2.4277   -0.3537    0.8522       HA  1  0   0.34    0   21 21
   -2.4277   -0.3537   -0.8522       HA  1  0   0.34    0   21 21
   -2.1638   -0.9800    0.0000       CA  6  6  -0.13    0    0  0
   -0.1720   -2.2552    0.0000       O  17 26  -4.97    0    0  0
   -0.6820   -1.1360    0.0000       C   7 14   5.85    0    0  0
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0
   -0.4231    0.9061    0.0000       HN  2  2   2.27    0    0  0
    1.4530    0.0000    0.0000       CA  6  7   0.82    0    0  0
CARBOXYL-CH2F       CHF  S    2                                                       
    5    1    0    2    0    0    0    0    0    0    0    0    0    0          
  24    0.0       0    0    0                                                   
    2                                                                           
    2    1    0    2    2    0    0    0    0    0    0    0    0    0          
    1    0    2    1    1    0    2    0    0    0    0    0    0    0          
    1    0    4    1    1    0    4    0    0    0    0    0    0    0          
    0.6211    1.0408    0.0          O  17 25   0.0     0    0  0               
    0.6880   -1.3583    0.0          C   6  6   0.76    0    0  0               
    0.4020   -1.9706    0.8807       HC  1  0   0.52    0    0  0               
    0.4020   -1.9706   -0.8807       HC  1  0   0.52    0    0  0               
    2.0656   -1.2396    0.0          F  18 23  -1.80    0    0  0               
OCA(AX) (HALF S-S)  OCA  A_   1                                                 
   23    3   15   18   18   20   20   21                                  3   2 
 -25   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4 
                                                                                
   16   19   22                                                                 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1          
    2    2    2    4    4    7                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    2    2    4                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    3    3    6                                                  
  -2.88576  -5.18852   2.02062       HD1 1  0   0.38   1919 16 17  1
                                                            20 20               
  -4.35099  -4.62749   1.14716       HD1 1  0   0.17   1919 16 17  1
                                                            20 20               
  -2.77156  -5.18228  -2.07493       HD2 1  0   0.38   1919 16 17  1
                                                            20 20               
  -4.27618  -4.59591  -1.28424       HD2 1  0   0.17   1919 16 17  1
                                                            20 20               
  -1.58133  -3.22121   1.33448       HG1 1  0   0.42   1919 16 17  1
                                                            20 20               
  -3.08011  -2.67805   2.14611       HG1 1  0   0.23   1919 16 17  1
                                                            20 20               
  -1.47101  -3.25847  -1.24100       HG2 1  0   0.42   1919 16 17  1
                                                            20 20               
  -2.83143  -2.66927  -2.21091       HG2 1  0   0.23   1919 16 17  1
                                                            20 20               
  -2.75742  -5.25668  -0.02496       OE 18 23  -4.15   1919 16 17  1
                                                            20 20               
  -3.23493  -4.59641   1.13971       CD1 6  6   1.70   1919 16 17  1
                                                            20 20               
  -3.16207  -4.58832  -1.21290       CD2 6  6   1.70   1919 16 17  1
                                                            20 20               
  -2.68977  -3.16185   1.21974       CG1 6  6  -0.66   1919 16 17  1
                                                            20 20               
  -2.58311  -3.16725  -1.24608       CG2 6  6  -0.66   1919 16 17  1
                                                            20 20               
  -4.83982  -1.97881  -0.02832       SG 21 28  -0.69   1919 16 17  1
                                                            20 20               
  -3.02301  -2.32002  -0.03298       CB  6  8  -1.05    0   19 19   
  -2.56485  -0.35415   0.84760       HA  1  0   0.31    0   19 19   
  -2.50670  -0.38801  -0.91991       HA  1  0   0.31    0   19 19   
  -2.24739  -0.98369  -0.01406       CA  6  6  -0.09    0    0  0   
  -0.21096  -2.23100  -0.04132       O  17 26  -4.97    0    0  0   
  -0.73158  -1.13806  -0.01611       C   7 14   5.85    0    0  0   
   0.00000   0.00000   0.00000       N  14 22  -4.59    0    0  0   
  -0.46084   0.84027   0.00000       HN  2  2   2.27    0    0  0   
   1.45450   0.00000   0.00000       CA  6  7   0.82    0    0  0   
OCA(EQ) (HALF S-S)  OCE  E_   1                                                 
   23    3   15   18   18   20   20   21                                  3   2 
 -26   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4 
                                                                                
   16   19   22                                                                 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1          
    2    2    2    4    4    7                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    2    2    4                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    3    3    6                                                  
  -0.88639  -3.28517   1.43163       HD1 1  0   0.38   1919 16 17  1
                                                            20 20               
  -1.82644  -4.41998   2.45482       HD1 1  0   0.17   1919 16 17  1
                                                            20 20               
  -0.85982  -3.66080  -0.92533       HD2 1  0   0.38   1919 16 17  1
                                                            20 20               
  -1.90387  -4.93346  -1.60645       HD2 1  0   0.17   1919 16 17  1
                                                            20 20               
  -3.03642  -2.19806   2.33546       HG1 1  0   0.42   1919 16 17  1
                                                            20 20               
  -3.95157  -3.56787   1.66661       HG1 1  0   0.23   1919 16 17  1
                                                            20 20               
  -2.92997  -2.60712  -1.98498       HG2 1  0   0.42   1919 16 17  1
                                                            20 20               
  -3.92312  -3.80504  -1.10947       HG2 1  0   0.23   1919 16 17  1
                                                            20 20               
  -1.93658  -4.77788   0.43777       OE 18 23  -4.15   1919 16 17  1
                                                            20 20               
  -1.85111  -3.83900   1.50057       CD1 6  6   1.70   1919 16 17  1
                                                            20 20               
  -1.86186  -4.13403  -0.82655       CD2 6  6   1.70   1919 16 17  1
                                                            20 20               
  -3.07126  -2.91071   1.47923       CG1 6  6  -0.66   1919 16 17  1
                                                            20 20               
  -3.02882  -3.15065  -1.01613       CG2 6  6  -0.66   1919 16 17  1
                                                            20 20               
  -4.95594  -1.42073   0.09463       SG 21 28  -0.69   1919 16 17  1
                                                            20 20               
  -3.24131  -2.15608   0.14364       CB  6  8  -1.05    0   19 19   
  -2.62418  -0.16094   0.83093       HA  1  0   0.31    0   19 19   
  -2.50966  -0.39283  -0.91311       HA  1  0   0.31    0   19 19   
  -2.32198  -0.90507   0.06010       CA  6  6  -0.09    0    0  0   
  -0.29698  -2.18155   0.10959       O  17 26  -4.97    0    0  0   
  -0.81009  -1.08563   0.07209       C   7 14   5.85    0    0  0   
   0.00000   0.00000   0.00000       N  14 22  -4.59    0    0  0   
  -0.45166   0.84990   0.00000       HN  2  2   2.27    0    0  0   
   1.45398   0.00000   0.00000       CA  6  7   0.82    0    0  0   
SCA(AX) (HALF S-S)  SCA  S_   1                                                 
   23    3   15   18   18   20   20   21                                  3   2 
 -27   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4 
                                                                                
   16   19   22                                                                 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1          
    2    2    2    4    4    7                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    2    2    4                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    3    3    6                                                  
  -3.15563  -4.87666   2.43220       HD1 1  0   0.56   1919 16 17  1
                                                            20 20               
  -4.50253  -4.50758   1.32840       HD1 1  0   0.32   1919 16 17  1
                                                            20 20               
  -2.85845  -5.03607  -2.22027       HD2 1  0   0.56   1919 16 17  1
                                                            20 20               
  -4.34360  -4.69580  -1.32040       HD2 1  0   0.32   1919 16 17  1
                                                            20 20               
  -1.80074  -3.04385   1.55779       HG1 1  0   0.29   1919 16 17  1
                                                            20 20               
  -3.32139  -2.42519   2.19371       HG1 1  0   0.22   1919 16 17  1
                                                            20 20               
  -1.73778  -3.07886  -1.43212       HG2 1  0   0.29   1919 16 17  1
                                                            20 20               
  -3.25695  -2.56455  -2.14784       HG2 1  0   0.22   1919 16 17  1
                                                            20 20               
  -2.56166  -5.44084   0.15128       SE 21 28   0.32   1919 16 17  1
                                                            20 20               
  -3.39672  -4.45454   1.42872       CD1 6  6  -1.13   1919 16 17  1
                                                            20 20               
  -3.24252  -4.56448  -1.28565       CD2 6  6  -1.13   1919 16 17  1
                                                            20 20               
  -2.89279  -3.00870   1.34412       CG1 6  6  -0.24   1919 16 17  1
                                                            20 20               
  -2.83604  -3.08311  -1.25440       CG2 6  6  -0.24   1919 16 17  1
                                                            20 20               
  -4.85487  -1.53246   0.01004       SG 21 28  -0.76   1919 16 17  1
                                                            20 20               
  -3.14561  -2.25475   0.01591       CB  6  8  -0.92    0   19 19   
  -2.47284  -0.35437   0.90268       HA  1  0   0.32    0   19 19   
  -2.47845  -0.36551  -0.89538       HA  1  0   0.32    0   19 19   
  -2.24312  -0.97916   0.00666       CA  6  6  -0.20    0    0  0   
  -0.15804  -2.20570   0.02158       O  17 26  -4.97    0    0  0   
  -0.72737  -1.14012   0.00829       C   7 14   5.85    0    0  0   
   0.00000   0.00000   0.00000       N  14 22  -4.59    0    0  0   
  -0.46545   0.83948   0.00000       HN  2  2   2.27    0    0  0   
   1.45496   0.00000   0.00000       CA  6  7   0.82    0    0  0   
SCA(EQ) (HALF S-S)  SCE  T_   1                                                 
   23    3   15   18   18   20   20   21                                  3   2 
 -28   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4 
                                                                                
   16   19   22                                                                 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1          
    2    2    2    4    4    7                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    2    2    4                                                  
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    1    1    1    3    3    6                                                  
  -0.79763  -3.50964   1.14594       HD1 1  0   0.56   1919 16 17  1
                                                            20 20               
  -1.75439  -4.70744   2.04670       HD1 1  0   0.32   1919 16 17  1
                                                            20 20               
  -0.73430  -3.34116  -1.50904       HD2 1  0   0.56   1919 16 17  1
                                                            20 20               
  -1.64217  -4.40511  -2.60597       HD2 1  0   0.32   1919 16 17  1
                                                            20 20               
  -2.99382  -2.57232   1.99239       HG1 1  0   0.29   1919 16 17  1
                                                            20 20               
  -3.85652  -3.87159   1.14139       HG1 1  0   0.22   1919 16 17  1
                                                            20 20               
  -2.91810  -2.30346  -2.33930       HG2 1  0   0.29   1919 16 17  1
                                                            20 20               
  -3.77990  -3.71491  -1.67766       HG2 1  0   0.22   1919 16 17  1
                                                            20 20               
  -1.74368  -5.21447  -0.32307       SE 21 28   0.32   1919 16 17  1
                                                            20 20               
  -1.73736  -4.09975   1.11194       CD1 6  6  -1.13   1919 16 17  1
                                                            20 20               
  -1.67399  -3.92464  -1.60026       CD2 6  6  -1.13   1919 16 17  1
                                                            20 20               
  -2.97509  -3.19270   1.06476       CG1 6  6  -0.24   1919 16 17  1
                                                            20 20               
  -2.92006  -3.03284  -1.49466       CG2 6  6  -0.24   1919 16 17  1
                                                            20 20               
  -4.85047  -1.55298  -0.11488       SG 21 28  -0.76   1919 16 17  1
                                                            20 20               
  -3.12955  -2.26800  -0.16777       CB  6  8  -0.92    0   19 19   
  -2.48522  -0.43447   0.85694       HA  1  0   0.32    0   19 19   
  -2.48455  -0.30815  -0.91575       HA  1  0   0.32    0   19 19   
  -2.23776  -0.99775  -0.07381       CA  6  6  -0.20    0    0  0   
  -0.18338  -2.21755  -0.08558       O  17 26  -4.97    0    0  0   
  -0.72614  -1.13784  -0.08417       C   7 14   5.85    0    0  0   
   0.00000   0.00000   0.00000       N  14 22  -4.59    0    0  0   
  -0.46349   0.84057   0.00000       HN  2  2   2.27    0    0  0   
   1.45499   0.00000   0.00000       CA  6  7   0.82    0    0  0   
CPP(EQ) (HALF S-S)  CPE  F_   1                                                 
   25    3   17   20   20   22   22   23                                  3   2 
 -29   10.0000    2   -1    3    1.3500    3    1    1    0.7500    3    1    4 
                                                                                
   18   21   24                                                                 
    1    1    1    1    1    1    1    1    1    1    1    1    1    1          
    1    1    2    2    2    4    4    7                                        
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    1    1    1    2    2    4                                        
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    1    1    1    3    3    6                                        
   -1.7723   -5.8593    0.0719       HE  1  0   0.26   2121 18 19  1            
                                                            22 22               
   -3.5185   -5.4417    0.0513       HE  1  0   0.10   2121 18 19  1            
                                                            22 22               
   -1.2298   -3.8703   -1.3334       HD1 1  0   0.16   2121 18 19  1            
                                                            22 22               
   -2.4800   -4.8359   -2.1153       HD1 1  0   0.12   2121 18 19  1            
                                                            22 22               
   -1.2551   -3.8097    1.4028       HD2 1  0   0.16   2121 18 19  1            
                                                            22 22               
   -2.5024   -4.7643    2.2125       HD2 1  0   0.12   2121 18 19  1            
                                                            22 22               
   -4.2277   -3.4364   -1.4369       HG1 1  0   0.37   2121 18 19  1            
                                                            22 22               
   -3.0235   -2.3474   -2.1663       HG1 1  0   0.10   2121 18 19  1            
                                                            22 22               
   -4.2715   -3.3785    1.4781       HG2 1  0   0.37   2121 18 19  1            
                                                            22 22               
   -3.0568   -2.2848    2.1803       HG2 1  0   0.10   2121 18 19  1            
                                                            22 22               
   -2.4911   -5.0051    0.0516       CE  6  6  -0.42   2121 18 19  1            
                                                            22 22               
   -2.2903   -4.1841   -1.2277       CD1 6  6  -0.40   2121 18 19  1            
                                                            22 22               
   -2.3117   -4.1408    1.3052       CD2 6  6  -0.40   2121 18 19  1            
                                                            22 22               
   -3.2326   -2.9729   -1.2666       CG1 6  6  -0.26   2121 18 19  1            
                                                            22 22               
   -3.2642   -2.9371    1.2992       CG2 6  6  -0.26   2121 18 19  1            
                                                            22 22               
   -4.9092   -1.1252    0.0026       SG 21 28  -0.37   2121 18 19  1            
                                                            22 22               
   -3.2951   -2.0924    0.0031       CB  6  8  -1.18    0   21 21               
   -2.4368   -0.2963   -0.8913       HA  1  0   0.34    0   21 21               
   -2.4312   -0.3034    0.9009       HA  1  0   0.34    0   21 21               
   -2.2490   -0.9388    0.0016       CA  6  6  -0.13    0    0  0               
   -0.1824   -2.2077    0.0014       O  17 26  -4.97    0    0  0               
   -0.7403   -1.1371    0.0014       C   7 14   5.85    0    0  0               
    0.0000    0.0000    0.0000       N  14 22  -4.59    0    0  0               
   -0.4617    0.8420    0.0000       HN  2  2   2.27    0    0  0               
    1.4553    0.0000    0.0000       CA  6  7   0.82    0    0  0               
DANSYL              DAN  W    1               
   31    5    4    9    8    9    9   10   25   28   28   29              2   2 
 -30   10.0000    2   -1    5    6.8000    2   -1    3 
    1    5   11   26  30
    1    1    1    1    1    1    1    1    2    2    2    2    2    2
    2    2    2    2    2    2    2    2    2    2    4    4    4    7
    0    0    0    0    0    0    0    0    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    2    2    2    4
    0    0    0    0    0    0    0    0    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    3    3    3    6
  -6.61635  -0.93144  -1.01972       H3  1  0   0.47    5 7  8  8  1
                                                       1128 10 10  0
  -6.91739   0.39021   0.11023       H3  1  0   0.47    5 7  8  8  1
                                                       1128 10 10  0
  -8.15137   0.09020  -1.23995       H3  1  0   0.47    5 7  8  8  1
                                                       1128 10 10  0
  -7.09950   0.05178  -0.92045       C3  6  5  -0.97   2627  5  7  1
                                                        0 0 11 25  1
                                                        0 0 28 28  0 
  -7.10157   2.50194  -0.44306       H3  1  0   0.47    1 3  4  4  1
                                                       1128 10 10  0
  -6.57473   3.17475  -2.07275       H3  1  0   0.47    1 3  4  4  1
                                                       1128 10 10  0
  -8.17221   2.20323  -1.80712       H3  1  0   0.47    1 3  4  4  1
                                                       1128 10 10  0
  -7.12160   2.38511  -1.53665       C3  6  5  -0.97   2627 11 25  1
                                                        0 0 28 28  0
  -6.39670   1.09231  -1.71008       N  14 22  -0.29    0 0 26 27
  -4.97829   1.15866  -1.39042       CX  8 10  -0.45    0 0 26 27
  -4.59386   2.74969  -2.72093       HX  3  0   1.21    0 0 26 27
  -2.09204   2.71563  -2.29763       HX  3  0   1.17    0 0 26 27
  -1.13794   1.14321  -0.68521       HX  3  0   1.35    0 0 26 27
  -6.36052  -0.44490   0.25468       HX  3  0   1.34    0 0 26 27
  -5.43717  -1.99418   1.95762       HX  3  0   1.24    0 0 26 27
  -2.95655  -2.26109   2.18148       HX  3  0   1.38    0 0 26 27
  -4.14037   2.05809  -2.01091       CX  8 10  -1.40    0 0 26 27
  -2.75689   2.06021  -1.73505       CX  8 10  -0.66    0 0 26 27
  -2.21165   1.14763  -0.87287       CX  8 10  -1.29    0 0 26 27
  -3.02484   0.21607  -0.19612       CX  8 10   0.62    0 0 26 27
  -4.44616   0.24429  -0.41599       CX  8 10  -0.53    0 0 26 27
  -5.28681  -0.60397   0.35442       CX  8 10  -0.08    0 0 26 27
  -4.77001  -1.45972   1.28134       CX  8 10  -1.66    0 0 26 27
  -3.38141  -1.56797   1.45541       CX  8 10   0.22    0 0 26 27
  -2.53723  -0.77775   0.72192       CX  8 10  -6.12    0 0  0  0
  -0.43298  -2.35339   0.53966       O  17 26  -8.61    0 0  0  0
  -0.50544  -0.64796   2.31759       O  17 26  -8.61    0 0  0  0
  -0.78368  -1.03892   0.96434       S' 21 28  21.79    0 0  0  0
   0.00000   0.00000   0.00000       N  14 22  -4.59    0 0  0  0
  -0.37622   0.92653   0.00000       HN  2  2   2.27    0 0  0  0
   1.45307   0.00000   0.00000       CA  6  7   0.82    0 0  0  0
CARBOXYL            CXX  X    2                                                 
    1    0    0    0    0    0    0    0    0    0    0    0    0    0          
  31    0.0       0    0    0                                                   
    0                                                                           
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0    0    0    0    0    0    0    0    0    0    0    0    0    0          
    0.6243    1.0598    0.0000       O  17 26   0.0     0    0  0               
AMINO-CYNAMONIC     CYN  Y    1      
   19    3   10   12   14   16   16   17                                  3    3
 -32   10.0000    2   -1    3    2.0000    2   -1    1    2.0000    2   -1    2

   11   15   18
    1    1    1    1    1    1    1    1    1    2    2    2    2    4
    4    7
    0    0    0    0    0    0    0    0    0    1    1    1    1    2
    2    4
    0    0    0    0    0    0    0    0    0    1    1    1    1    3
    3    6
   -8.361    -1.480     0.021        H6  3  0   1.49   1515 11 14  1         1
                                                            16 16
   -6.686    -2.891     0.004        C5B 8 10  -0.72   1515 11 14  1         2
                                                            16 16
   -6.876     0.429     0.034        H5A 3  0   1.41   1515 11 14  1         3
                                                            16 16
   -7.262    -3.695    -0.001        H5B 3  0   1.58   1515 11 14  1         4
                                                            16 16
   -7.278    -1.590     0.017        C6  8 10  -1.81   1515 11 14  1         5
                                                            16 16
   -6.472    -0.475     0.024        C5A 8 10  -0.89   1515 11 14  1         6
                                                            16 16
   -4.528     0.195     0.024        H4  3  0   1.55   1515 11 14  1         7
                                                            16 16
   -5.091    -0.618     0.020        C4  8 10  -1.79   1515 11 14  1         8
                                                            16 16
   -5.368    -3.020     0.000        N4  6  0  -0.68   1515 11 14  1         9
                                                            16 16
   -4.462    -1.876     0.007        C3 10 12  -0.53    0   15 15           10
   -2.536    -3.041    -0.012        H2  3  0   1.74    0   15 15           11
   -2.961    -2.039     0.001        C2  8 10   0.18    0   15 15           12
   -2.592     0.009     0.017        H1  3  0   1.47    0   15 15           13
   -2.144    -0.983     0.006        C1  8 10  -2.79    0    0  0           14
   -0.1724   -2.2550    0.0          O  17 26  -4.96    0    0  0           15
   -0.6824   -1.1358    0.0          C   7 14   4.75    0    0  0           16
    0.0       0.0       0.0          N  14 22  -4.59    0    0  0           17
   -0.4226    0.9063    0.0          HN  2  2   2.27    0    0  0           18
    1.4530    0.0       0.0          CA  9  7   0.82    0    0  0           19
***************************************************************************
  This is the bridge-data section
***************************************************************************
    3    3    5   10    0    0      1.83 CYSTINE      #1
    1    4
  141    7    4    1    0    0      1.83 MPA          #2
    2    1    2
  142   13   10    9    0    0      1.83 DMP          #3
    2    3    4
  143   20   17   16    0    0      1.83 CPP(AX)      #4
    2    1    2
  130    6    3    1    2    0      1.46 AMIN         #5
    0
  140    1    3    6    7    0      1.53 CARB         #6
    0
   45   13   16   19   20    0      1.53 LYS (loop)   #7
    0
   44    5   10   13   14    0      1.46 GLU (loop)   #8
    0
  149   20   17   16    0    0      1.83 CPP(EQ)      #9
    2    1    2
  145   18   15   14    0    0      1.83 OCA(AX)      #10
    2    1    2    
  146   18   15   14    0    0      1.83 OCA(EQ)      #11
    2    1    2    
  147   18   15   14    0    0      1.83 SCA(AX)      #12
    2    1    2    
  148   18   15   14    0    0      1.83 SCA(EQ)      #13
    2    1    2    
   46    5   10   13   14    0      1.53 DAB (loop)   #14
    0
   47    1    3    6    7    0      1.46 GLY (C-Term) #15
    0
   48    1    3    6    7    0      1.46 LEU (C-Term) #16
    0
   49    3    5   10   11    0      1.46 ASP (loop)   #17
    0
   41    3    5   10   11   12      1.51 ASU          #18
    1    4 
    0    0    0    0
    1    1    2      3.50    0    0    0    0    0     0     CYSTINE-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    3   10    4
    5    5    4
    5   10    0
    8   10    4
    9   10    4
   10    9    4
   10    3    4
   10    5    0
   10    8    4
   10    9    4
   10   10    0
    0    0    0
    2    1    2      3.50    0    0    0    0    0     0      MPA-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1    3    4
    1    5    0
    1    8    4
    1    9    4
    1   10    0
    2   10    4
    3   10    4
    4   10    0
    4    5    4
    7   10    4
    0    0    0  
    2   18    3      3.50    0    0    0    0    0     0      MPA-ASU
     1.785     2.735     2.719     0.000     2.388     0.000     2.388
    100.00    100.00    100.00     0.000   100.000     0.000   100.000
    1    3    4
    1    5    0
    1    8    4
    1    9    4
    1   10    0
    1   11    0
    1   12    0
    2   10    4
    3   10    4
    4   10    0
    4    5    4
    4   11    4
    4   12    4
    7   10    4
    0    0    0  
    3    1    2      3.50    0    0    0    0    0     0     DMP-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    4   10    4
    8   10    4
   13   10    4
   10    5    4
   10   10    0
    9    3    4
    9    8    4
    9    9    4
    9    5    0
    9   10    0
    0    0    0
    4    1    2      3.50    0    0    0    0    0     0     CPP(AX)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    4
   15   10    4
   16   10    0
   16    5    0
   16    3    4
   16    8    4
   16    9    4
   17   10    0
   17    5    4
   20   10    4
    0    0    0
    9    1    2      3.50    0    0    0    0    0     0      CPP(EQ)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    4
   15   10    4
   16   10    0
   16    5    0
   16    3    4
   16    8    4
   16    9    4
   17   10    0
   17    5    4
   20   10    4
    0    0    0
   10    1    2      3.50    0    0    0    0    0     0      OCA(AX)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    0
   14    5    0
   14    3    4
   14    8    4
   14    9    4
   15   10    0
   15    5    4
   18   10    4
    0    0    0
   11    1    2      3.50    0    0    0    0    0     0      OCA(EQ)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    0
   14    5    0
   14    3    4
   14    8    4
   14    9    4
   15   10    0
   15    5    4
   18   10    4
    0    0    0
   12    1    2      3.50    0    0    0    0    0     0      SCA(AX)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    0
   14    5    0
   14    3    4
   14    8    4
   14    9    4
   15   10    0
   15    5    4
   18   10    4
    0    0    0
   13    1    2      3.50    0     0    0    0    0    0       SCA(EQ)-CYSTINE
     2.040     3.052     3.052     0.000     0.000     0.000     0.000
    100.00    100.00    100.00     0.000     0.000     0.000     0.000
    1   10    4
    2   10    4
    3   10    4
    4   10    4
    5   10    4
    6   10    4
    7   10    4
    8   10    4
    9   10    4
   10   10    4
   11   10    4
   12   10    4
   13   10    4
   14   10    0
   14    5    0
   14    3    4
   14    8    4
   14    9    4
   15   10    0
   15    5    4
   18   10    4
    0    0    0
    5    6    2    -10.00    2    2 -1.0 -5.0    0     0      CYCLO (NTER-CTER)
     1.325     2.419     2.410     2.058     2.262     0.000     0.000   
   1000.00    100.00    100.00    100.00    100.00     0.000     0.000
    0    0    0
    7    8    2    -10.00    2    2 -1.0 -5.0    1     1      LYS-GLU
     1.325     2.419     2.410     2.058     2.262     0.000     0.000   
   1000.00    100.00    100.00    100.00    100.00     0.000     0.000
   13   13    4
   16   10    4
   16   13    0
   16   14    4
   17   13    4
   18   13    4
   19    5    4
   19   10    0
   19   11    4
   19   12    4
   19   13    0
   19   14    0
   20   10    4
   20   13    0
   20   14    4
    0    0    0
   14   15    2    -10.00    2    2 -1.0 -5.0    1     0     DAB-c-GLY
     1.325     2.419     2.410     2.058     2.262     0.000     0.000   
   1000.00    100.00    100.00    100.00    100.00     0.000     0.000
    5    6    4
   10    3    4
   10    6    0
   10    7    4
   11    6    4
   12    6    4
   13    1    4
   13    3    0
   13    4    4
   13    5    4
   13    6    0
   13    7    0 
   14    3    4
   14    6    0
   14    7    4
    0    0    0
   14   16    2    -10.00    2    2 -1.0 -5.0    1     0     DAB-c-LEU
     1.325     2.419     2.410     2.058     2.262     0.000     0.000   
   1000.00    100.00    100.00    100.00    100.00     0.000     0.000
    5    6    4
   10    3    4
   10    6    0
   10    7    4
   11    6    4
   12    6    4
   13    1    4
   13    3    0
   13    4    4
   13    5    4
   13    6    0
   13    7    0 
   14    3    4
   14    6    0
   14    7    4
    0    0    0
    7   17    2    -10.00    2    2 -1.0 -5.0    1     1     LYS-ASP
     1.325     2.477     2.410     2.071     2.237     0.000     0.000   
   1000.00    100.00    100.00    100.00    100.00     0.000     0.000
   13   10    4
   16    5    4
   16   10    0
   16   11    4
   17   10    4
   18   10    4
   19    3    4
   19    5    0
   19    8    4
   19    9    4
   19   10    0
   19   11    0
   20    5    4
   20   10    0
   20   11    4
    0    0    0
    0    0    0      0.00    0    0    0    0    0    0   end of bridge data
