NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
486870 1ah1 cing 4-filtered-FRED Wattos check violation distance


data_1ah1


save_distance_constraint_statistics_1
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            1
    _Distance_constraint_stats_list.Constraint_count              510
    _Distance_constraint_stats_list.Viol_count                    2355
    _Distance_constraint_stats_list.Viol_total                    119326.703
    _Distance_constraint_stats_list.Viol_max                      16.203
    _Distance_constraint_stats_list.Viol_rms                      1.9825
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.5849
    _Distance_constraint_stats_list.Viol_average_violations_only  2.5335
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

Description of the tags in the per residue table below:
*  1 * Chain identifier (can be absent if none defined)                   
*  2 * Residue number                                                     
*  3 * Residue name                                                       
*  4 * Maximum violation in ensemble of models (without any averaging)
*  5 * Model number with the maximum violation
*  6 * Number of models with a violation above cutoff
*  7 * List of models (1 character per model) with a violation above cutoff.
           An '*' marks a violation above the cutoff. A '+' indicates the largest
           violation above the cutoff and a '-' marks the smallest violation over cutoff.
           For models  5, 15, 25,... a ' ' is replaced by a '.'.
           For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                                
           First node, FIRST member, first atom's:                              
*  2 * Chain identifier (can be absent if none defined)                   
*  3 * Residue number                                                     
*  4 * Residue name                                                       
*  5 * Name of (pseudo-)atom                                              
           First node, SECOND member, first atom's:                             
*  6 * Chain identifier (can be absent if none defined)                   
*  7 * Residue number                                                     
*  8 * Residue name                                                       
*  9 * Name of (pseudo-)atom                                              
           FIRST node's:
*  10 * Target distance value (Angstrom)
*  11 * Lower bound distance (Angstrom)
*  12 * Upper bound distance (Angstrom)
*  13 * Average distance in ensemble of models
*  14 * Minimum distance in ensemble of models
*  15 * Maximum distance in ensemble of models
*  16 * Maximum violation (without any averaging)
*  17 * Model number with the maximum violation
*  18 * Number of models with a violation above cutoff
*  19 * List of models with a violation above cutoff. See description above.
*  20 * Administrative tag
*  21 * Administrative tag
;


    loop_
       _Distance_constraint_stats_per_res.Atom_entity_assembly_ID
       _Distance_constraint_stats_per_res.Atom_comp_index_ID
       _Distance_constraint_stats_per_res.Atom_comp_ID
       _Distance_constraint_stats_per_res.Total_violation
       _Distance_constraint_stats_per_res.Max_violation
       _Distance_constraint_stats_per_res.Max_violation_model_number
       _Distance_constraint_stats_per_res.Over_cutoff_viol_count
       _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model

       1   3 HIS   1.673  0.239  2  0 "[    .    1    .    2]" 
       1   4 VAL  46.472  2.666 11 20  [********-*+*********]  
       1   5 ALA   0.876  0.130  9  0 "[    .    1    .    2]" 
       1   6 GLN 153.030  5.610  1 20  [+********-**********]  
       1   7 PRO   3.157  0.208 16  0 "[    .    1    .    2]" 
       1   8 ALA  72.561  4.338 20 20  [*********-*********+]  
       1   9 VAL 265.027  8.778 20 20  [*********-*********+]  
       1  10 VAL 242.669  9.173 20 20  [******-************+]  
       1  11 LEU   0.627  0.265 13  0 "[    .    1    .    2]" 
       1  12 ALA 168.338  8.869 20 20  [****-**************+]  
       1  13 SER   0.420  0.124 19  0 "[    .    1    .    2]" 
       1  15 ARG   4.841  0.453  3  0 "[    .    1    .    2]" 
       1  16 GLY  63.032  3.860 19 20  [-*****************+*]  
       1  17 ILE 138.764  4.506  2 20  [*+***********-******]  
       1  18 ALA 295.630  6.205  7 20  [-*****+*************]  
       1  19 SER 134.838  3.866 18 20  [***************-*+**]  
       1  20 PHE 137.042  5.739  7 20  [******+*-***********]  
       1  21 VAL  65.781  2.749  7 20  [******+*****-*******]  
       1  22 CYS 125.975  6.752  7 20  [**-***+*************]  
       1  23 GLU  83.165  3.253 20 20  [***********-*******+]  
       1  24 TYR 134.538  5.817  9 20  [********+**-********]  
       1  25 ALA   4.630  0.238 14  0 "[    .    1    .    2]" 
       1  26 SER   1.477  0.225 15  0 "[    .    1    .    2]" 
       1  27 PRO   1.104  0.225 15  0 "[    .    1    .    2]" 
       1  29 LYS   0.386  0.189 17  0 "[    .    1    .    2]" 
       1  30 ALA   0.246  0.120 19  0 "[    .    1    .    2]" 
       1  31 THR   0.438  0.093  1  0 "[    .    1    .    2]" 
       1  32 GLU 131.341  3.747  5 20  [-***+***************]  
       1  33 VAL  60.076  3.090  5 20  [****+********-******]  
       1  34 ARG 231.211  5.979 15 20  [***********-**+*****]  
       1  35 VAL 220.626  6.635  7 20  [*****-+*************]  
       1  36 THR  91.612  5.145  7 20  [**-***+*************]  
       1  37 VAL  45.682  2.637 20 20  [-******************+]  
       1  38 LEU 100.366  5.590 20 20  [*************-*****+]  
       1  39 ARG   8.590  1.030 20  7 "[ ** *-   1 ** .    +]" 
       1  40 GLN 157.673  7.034  5 20  [****+****-**********]  
       1  41 ALA   1.775  0.237  1  0 "[    .    1    .    2]" 
       1  42 ASP   4.021  0.205  5  0 "[    .    1    .    2]" 
       1  43 SER   0.000  0.000  .  0 "[    .    1    .    2]" 
       1  44 GLN   1.534  0.236  3  0 "[    .    1    .    2]" 
       1  45 VAL   2.015  0.225 20  0 "[    .    1    .    2]" 
       1  46 THR   0.891  0.111 14  0 "[    .    1    .    2]" 
       1  47 GLU   2.527  0.154 14  0 "[    .    1    .    2]" 
       1  48 VAL   0.526  0.153 14  0 "[    .    1    .    2]" 
       1  49 CYS   0.321  0.133 13  0 "[    .    1    .    2]" 
       1  50 ALA   2.124  0.204  3  0 "[    .    1    .    2]" 
       1  51 ALA   0.547  0.472 10  0 "[    .    1    .    2]" 
       1  52 THR   4.711  0.336 15  0 "[    .    1    .    2]" 
       1  53 TYR   5.043  0.300  1  0 "[    .    1    .    2]" 
       1  54 MET   9.978  0.401  7  0 "[    .    1    .    2]" 
       1  55 MET   2.505  0.300  1  0 "[    .    1    .    2]" 
       1  57 ASN   1.682  0.396  3  0 "[    .    1    .    2]" 
       1  58 GLU   2.072  0.396  3  0 "[    .    1    .    2]" 
       1  59 LEU   2.610  0.385 16  0 "[    .    1    .    2]" 
       1  60 THR   6.665  0.378 11  0 "[    .    1    .    2]" 
       1  61 PHE  37.436  4.102  8 13 "[**- * *+ * ** .****2]" 
       1  63 ASP   3.330  0.481 13  0 "[    .    1    .    2]" 
       1  64 ASP   6.985  0.481 13  0 "[    .    1    .    2]" 
       1  65 SER   3.894  0.401  7  0 "[    .    1    .    2]" 
       1  68 THR 286.256 13.632 15 20  [**-***********+*****]  
       1  70 THR 417.770 12.957 14 20  [*************+*-****]  
       1  71 SER  13.618  0.839  9 20  [********+******-****]  
       1  72 SER 144.286  7.560 12 20  [***********+-*******]  
       1  74 ASN 137.548  5.817  9 20  [-*******+***********]  
       1  75 GLN 155.218  7.560 12 20  [-**********+********]  
       1  76 VAL 258.487  6.752  7 20  [******+**********-**]  
       1  77 ASN 427.895 12.957 14 20  [*************+***-**]  
       1  78 LEU 104.658  5.739  7 20  [******+****-********]  
       1  79 THR 452.153 13.632 15 20  [*****-********+*****]  
       1  80 ILE 306.018  6.205  7 20  [******+********-****]  
       1  81 GLN  88.147  3.434 10 20  [*********+***-******]  
       1  82 GLY  21.508  1.134  2 20  [*+*******-**********]  
       1  83 LEU 124.875  3.860 19 20  [*********-********+*]  
       1  84 ARG 148.395  7.750 19 20  [****************-*+*]  
       1  85 ALA  53.516  2.836 12 20  [**-********+********]  
       1  86 MET  29.284  1.152  8 20  [*******+*-**********]  
       1  87 ASP 168.959  7.750 19 20  [*********-********+*]  
       1  88 THR  75.775  2.836 12 20  [***********+****-***]  
       1  89 GLY 620.246 16.203  9 20  [********+*******-***]  
       1  90 LEU 122.571  7.034  5 20  [****+*****-*********]  
       1  91 TYR 227.665 11.571 17 20  [******-*********+***]  
       1  92 ILE 358.246 11.284 13 20  [*********-**+*******]  
       1  93 CYS  75.668  2.637 20 20  [********-**********+]  
       1  94 LYS 608.903 12.796 17 20  [**-*************+***]  
       1  95 VAL 100.851  3.991  7 20  [*****-+*************]  
       1  96 GLU 268.985  5.979 15 20  [-*************+*****]  
       1  97 LEU  55.986  3.090  5 20  [****+********-******]  
       1  98 MET 148.486  3.631 18 20  [**-**************+**]  
       1  99 TYR 106.094  3.747  5 20  [****+******-********]  
       1 102 PRO  14.338  0.750 14 20  [************-+******]  
       1 104 TYR   1.823  0.415  6  0 "[    .    1    .    2]" 
       1 105 LEU   1.914  0.415  6  0 "[    .    1    .    2]" 
       1 106 GLY   0.000  0.000  .  0 "[    .    1    .    2]" 
       1 107 ILE 448.269 12.796 17 20  [********-*******+***]  
       1 109 ASN  16.221  0.875  2 20  [*+*************-****]  
       1 110 GLY 385.412 11.284 13 20  [************+**-****]  
       1 111 THR 227.956 11.571 17 20  [******-*********+***]  
       1 112 GLN 819.786 16.203  9 20  [********+********-**]  
       1 113 ILE 307.585 15.230  9 20  [********+********-**]  
       1 114 TYR 229.654  8.869 20 20  [******-************+]  
       1 116 ILE   6.320  0.343 20  0 "[    .    1    .    2]" 
       2   1 NAG   0.054  0.054 18  0 "[    .    1    .    2]" 
       3   1 NAG   0.362  0.167 16  0 "[    .    1    .    2]" 
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

         1 1   3 HIS QB  1  25 ALA MB  2.300     . 3.400  2.497  1.881  2.974      .  0  0 "[    .    1    .    2]" 1 
         2 1   4 VAL HA  1   4 VAL QG  2.000     . 3.000  2.103  2.054  2.164      .  0  0 "[    .    1    .    2]" 1 
         3 1   4 VAL HB  1   4 VAL QG  2.100     . 3.100  1.912  1.898  1.917      .  0  0 "[    .    1    .    2]" 1 
         4 1   4 VAL HA  1  24 TYR HA  2.400     . 3.000  2.657  2.325  2.995      .  0  0 "[    .    1    .    2]" 1 
         5 1   4 VAL QG  1  24 TYR HA  3.700     . 5.100  2.396  1.955  2.777      .  0  0 "[    .    1    .    2]" 1 
         6 1   4 VAL QG  1  24 TYR QB  2.600     . 3.700  2.930  2.452  3.221      .  0  0 "[    .    1    .    2]" 1 
         7 1   5 ALA MB  1  23 GLU QB  2.500     . 3.600  2.551  1.865  3.417      .  0  0 "[    .    1    .    2]" 1 
         8 1   5 ALA MB  1  23 GLU QG  2.500     . 3.600  2.612  1.782  3.173  0.018 15  0 "[    .    1    .    2]" 1 
         9 1   6 GLN HA  1   6 GLN QG  2.300     . 2.800  2.589  2.244  3.265  0.465  8  0 "[    .    1    .    2]" 1 
        10 1   6 GLN HA  1   7 PRO HD3 2.300     . 2.900  2.345  2.271  2.408      .  0  0 "[    .    1    .    2]" 1 
        11 1   6 GLN HA  1   7 PRO HD2 2.300     . 2.900  2.298  2.188  2.509      .  0  0 "[    .    1    .    2]" 1 
        12 1   7 PRO HA  1   7 PRO QB  2.100     . 2.600  2.199  2.194  2.204      .  0  0 "[    .    1    .    2]" 1 
        13 1   8 ALA MB  1   9 VAL HB  3.000     . 4.300  3.216  3.109  3.371      .  0  0 "[    .    1    .    2]" 1 
        14 1   9 VAL HA  1   9 VAL HB  2.500     . 3.100  2.576  2.559  2.693      .  0  0 "[    .    1    .    2]" 1 
        15 1   9 VAL HA  1   9 VAL QG  2.000     . 3.000  2.085  2.029  2.349      .  0  0 "[    .    1    .    2]" 1 
        16 1   9 VAL QG  1  10 VAL HA  2.400     . 3.500  3.258  3.208  3.306      .  0  0 "[    .    1    .    2]" 1 
        17 1   9 VAL HA  1 112 GLN QB  2.800     . 3.600  8.884  8.062 10.272  6.672 20 20  [*********-*********+]  1 
        18 1  10 VAL HA  1  10 VAL HB  2.200     . 2.700  2.982  2.968  2.992  0.292 11  0 "[    .    1    .    2]" 1 
        19 1  10 VAL HA  1  10 VAL QG  2.200     . 3.200  2.094  1.971  2.122      .  0  0 "[    .    1    .    2]" 1 
        20 1  10 VAL QG  1  20 PHE HA  2.700     . 3.900  3.251  2.864  3.491      .  0  0 "[    .    1    .    2]" 1 
        21 1  10 VAL QG  1  20 PHE HB3 2.900     . 4.100  1.845  1.758  2.022  0.042 17  0 "[    .    1    .    2]" 1 
        22 1  10 VAL QG  1  20 PHE HB2 2.900     . 4.100  2.590  2.240  2.867      .  0  0 "[    .    1    .    2]" 1 
        23 1  10 VAL QG  1  20 PHE QD  2.300     . 3.400  2.791  2.180  2.956      .  0  0 "[    .    1    .    2]" 1 
        24 1  11 LEU HA  1  11 LEU QB  1.900     . 2.400  2.381  2.361  2.429  0.029  1  0 "[    .    1    .    2]" 1 
        25 1  11 LEU HA  1  11 LEU HG  2.900     . 3.600  3.099  2.940  3.655  0.055 13  0 "[    .    1    .    2]" 1 
        26 1  11 LEU HA  1  11 LEU QD  2.100     . 3.100  2.027  1.925  2.112      .  0  0 "[    .    1    .    2]" 1 
        27 1  11 LEU QB  1  11 LEU QD  1.900     . 2.900  1.938  1.917  2.016      .  0  0 "[    .    1    .    2]" 1 
        28 1  12 ALA MB  1  16 GLY QA  2.200     . 3.200  2.908  2.304  3.189      .  0  0 "[    .    1    .    2]" 1 
        29 1  12 ALA HA  1  18 ALA HA  2.700     . 3.400  2.554  1.995  2.990      .  0  0 "[    .    1    .    2]" 1 
        30 1  12 ALA HA  1  18 ALA MB  2.500     . 3.600  2.960  2.471  3.454      .  0  0 "[    .    1    .    2]" 1 
        31 1  12 ALA MB  1  18 ALA MB  2.200     . 3.200  2.018  1.827  2.332      .  0  0 "[    .    1    .    2]" 1 
        32 1  13 SER HA  1  13 SER QB  2.000     . 2.500  2.352  2.202  2.409      .  0  0 "[    .    1    .    2]" 1 
        33 1  15 ARG HA  1  15 ARG QB  2.100     . 2.600  2.396  2.356  2.466      .  0  0 "[    .    1    .    2]" 1 
        34 1  15 ARG HA  1  15 ARG QG  2.400     . 3.000  2.507  2.143  2.979      .  0  0 "[    .    1    .    2]" 1 
        35 1  15 ARG HA  1  15 ARG QD  2.500     . 3.100  2.692  1.984  3.239  0.139  1  0 "[    .    1    .    2]" 1 
        36 1  15 ARG QB  1  15 ARG QG  1.900     . 2.400  2.051  2.013  2.073      .  0  0 "[    .    1    .    2]" 1 
        37 1  15 ARG QB  1  15 ARG QD  2.200     . 2.800  2.178  1.928  2.637      .  0  0 "[    .    1    .    2]" 1 
        38 1  15 ARG QD  1  15 ARG QG  2.100     . 2.600  2.088  2.042  2.113      .  0  0 "[    .    1    .    2]" 1 
        39 1  15 ARG HA  1  17 ILE MD  2.900     . 3.700  3.841  3.650  4.153  0.453  3  0 "[    .    1    .    2]" 1 
        40 1  15 ARG QD  1  17 ILE MD  2.700     . 3.400  3.462  3.271  3.637  0.237 10  0 "[    .    1    .    2]" 1 
        41 1  17 ILE HA  1  17 ILE HB  2.900     . 3.600  3.019  2.996  3.036      .  0  0 "[    .    1    .    2]" 1 
        42 1  17 ILE HA  1  17 ILE QG  2.400     . 3.500  2.597  2.255  3.224      .  0  0 "[    .    1    .    2]" 1 
        43 1  17 ILE HA  1  17 ILE MG  2.100     . 3.100  2.474  2.122  2.587      .  0  0 "[    .    1    .    2]" 1 
        44 1  17 ILE HA  1  17 ILE MD  2.100     . 3.100  2.357  1.944  2.646      .  0  0 "[    .    1    .    2]" 1 
        45 1  17 ILE HB  1  17 ILE QG  2.500     . 3.600  2.307  2.176  2.395      .  0  0 "[    .    1    .    2]" 1 
        46 1  17 ILE HB  1  17 ILE MD  2.200     . 3.300  2.589  2.255  3.189      .  0  0 "[    .    1    .    2]" 1 
        47 1  17 ILE MG  1  79 THR HA  3.600     . 5.000  9.161  8.784  9.506  4.506  2 20  [*+**********-*******]  1 
        48 1  17 ILE QG  1  81 GLN HA  3.000     . 4.300  6.685  5.988  7.734  3.434 10 20  [*********+***-******]  1 
        49 1  18 ALA MB  1  80 ILE MD  2.400     . 3.500  7.402  6.842  7.941  4.441  4 20  [-**+****************]  1 
        50 1  19 SER HA  1  79 THR HA  2.100     . 2.700  6.134  5.790  6.566  3.866 18 20  [**-**************+**]  1 
        51 1  19 SER QB  1  79 THR HA  2.800     . 3.500  5.883  5.160  6.650  3.150  7 20  [*****-+*************]  1 
        52 1  20 PHE HA  1  20 PHE QB  2.200     . 2.800  2.196  2.191  2.201      .  0  0 "[    .    1    .    2]" 1 
        53 1  20 PHE QB  1  20 PHE QD  2.100     . 2.600  2.167  2.163  2.171      .  0  0 "[    .    1    .    2]" 1 
        54 1  20 PHE QD  1  22 CYS QB  3.200     . 4.000  3.251  2.973  3.391      .  0  0 "[    .    1    .    2]" 1 
        55 1  20 PHE QE  1  22 CYS QB  3.200     . 4.000  3.212  2.859  3.440      .  0  0 "[    .    1    .    2]" 1 
        56 1  20 PHE HZ  1  37 VAL QG  3.200     . 4.500  2.754  2.081  3.429      .  0  0 "[    .    1    .    2]" 1 
        57 1  21 VAL HA  1  21 VAL HB  2.300     . 2.900  3.018  3.015  3.021  0.121  7  0 "[    .    1    .    2]" 1 
        58 1  21 VAL HA  1  21 VAL QG  2.100     . 3.200  2.129  2.063  2.158      .  0  0 "[    .    1    .    2]" 1 
        59 1  21 VAL HB  1  21 VAL QG  1.800     . 2.900  1.913  1.898  1.917      .  0  0 "[    .    1    .    2]" 1 
        60 1  21 VAL MG1 1  77 ASN HA  2.600     . 3.700  3.166  2.888  3.851  0.151  7  0 "[    .    1    .    2]" 1 
        61 1  21 VAL MG1 1  77 ASN QB  2.900     . 4.100  2.114  1.849  3.468      .  0  0 "[    .    1    .    2]" 1 
        62 1  23 GLU HA  1  23 GLU QB  2.600     . 3.200  2.268  2.180  2.341      .  0  0 "[    .    1    .    2]" 1 
        63 1  23 GLU HA  1  23 GLU QG  2.500     . 3.100  2.767  2.364  3.297  0.197 15  0 "[    .    1    .    2]" 1 
        64 1  24 TYR HA  1  24 TYR HB3 2.600     . 3.200  2.539  2.495  2.613      .  0  0 "[    .    1    .    2]" 1 
        65 1  24 TYR HA  1  24 TYR HB2 2.600     . 3.200  2.432  2.378  2.466      .  0  0 "[    .    1    .    2]" 1 
        66 1  24 TYR QB  1  24 TYR QD  2.600     . 3.200  2.166  2.161  2.178      .  0  0 "[    .    1    .    2]" 1 
        67 1  24 TYR QD  1  26 SER QB  2.900     . 3.700  2.923  2.423  3.795  0.095 16  0 "[    .    1    .    2]" 1 
        68 1  24 TYR QE  1  26 SER QB  3.000     . 3.800  2.391  1.946  3.804  0.004 14  0 "[    .    1    .    2]" 1 
        69 1  24 TYR QD  1  33 VAL QG  2.700     . 3.900  3.932  3.458  4.098  0.198  9  0 "[    .    1    .    2]" 1 
        70 1  24 TYR QE  1  74 ASN HA  3.200     . 5.000  6.311  5.593  7.571  2.571  7 20  [******+****-********]  1 
        71 1  26 SER HA  1  26 SER QB  2.300     . 2.900  2.255  2.202  2.436      .  0  0 "[    .    1    .    2]" 1 
        72 1  26 SER HA  1  27 PRO QD  2.200     . 2.700  2.113  2.040  2.236      .  0  0 "[    .    1    .    2]" 1 
        73 1  26 SER QB  1  27 PRO QD  2.400     . 2.900  2.522  1.945  3.125  0.225 15  0 "[    .    1    .    2]" 1 
        74 1  27 PRO HA  1  27 PRO QB  1.900     . 2.400  2.195  2.190  2.199      .  0  0 "[    .    1    .    2]" 1 
        75 1  27 PRO QB  1  27 PRO QG  2.000     . 2.500  1.960  1.952  1.966      .  0  0 "[    .    1    .    2]" 1 
        76 1  29 LYS HA  1  29 LYS QB  2.100     . 2.600  2.384  2.197  2.418      .  0  0 "[    .    1    .    2]" 1 
        77 1  29 LYS HA  1  29 LYS QG  2.500     . 3.100  2.492  2.296  3.289  0.189 17  0 "[    .    1    .    2]" 1 
        78 1  29 LYS QB  1  29 LYS QG  1.900     . 2.400  2.092  2.030  2.108      .  0  0 "[    .    1    .    2]" 1 
        79 1  29 LYS QE  1  29 LYS QG  2.800     . 3.400  2.190  2.069  2.306      .  0  0 "[    .    1    .    2]" 1 
        80 1  30 ALA MB  1  33 VAL QG  2.300     . 3.400  3.234  2.381  3.418  0.018 17  0 "[    .    1    .    2]" 1 
        81 1  31 THR HA  1  31 THR HB  2.000     . 2.500  2.484  2.411  2.593  0.093  1  0 "[    .    1    .    2]" 1 
        82 1  31 THR HA  1  31 THR MG  2.100     . 3.100  2.336  2.090  2.483      .  0  0 "[    .    1    .    2]" 1 
        83 1  31 THR MG  1  32 GLU HG2 3.000     . 4.300  4.069  3.995  4.162      .  0  0 "[    .    1    .    2]" 1 
        84 1  31 THR MG  1  54 MET QB  3.200     . 4.500  4.023  3.478  4.256      .  0  0 "[    .    1    .    2]" 1 
        85 1  31 THR MG  1  54 MET ME  2.500     . 3.600  3.360  3.198  3.556      .  0  0 "[    .    1    .    2]" 1 
        86 1  32 GLU HA  1  32 GLU QB  2.400     . 3.000  2.371  2.314  2.418      .  0  0 "[    .    1    .    2]" 1 
        87 1  32 GLU HA  1  32 GLU QG  2.900     . 3.600  2.675  2.591  2.779      .  0  0 "[    .    1    .    2]" 1 
        88 1  32 GLU QB  1  52 THR MG  2.500     . 3.600  2.139  1.809  3.039      .  0  0 "[    .    1    .    2]" 1 
        89 1  32 GLU QG  1  52 THR MG  2.800     . 4.000  3.463  3.027  3.565      .  0  0 "[    .    1    .    2]" 1 
        90 1  32 GLU HA  1  54 MET HA  2.400     . 3.100  3.368  3.244  3.501  0.401  7  0 "[    .    1    .    2]" 1 
        91 1  33 VAL HA  1  33 VAL QG  2.100     . 3.100  2.073  2.013  2.134      .  0  0 "[    .    1    .    2]" 1 
        92 1  33 VAL QG  1  35 VAL QG  1.900     . 2.900  2.263  1.863  2.471      .  0  0 "[    .    1    .    2]" 1 
        93 1  33 VAL HA  1  97 LEU HA  2.300     . 2.900  5.571  5.093  5.990  3.090  5 20  [****+********-******]  1 
        94 1  33 VAL QG  1  97 LEU HA  2.600     . 3.800  3.721  3.226  4.707  0.907  9  3 "[   *.   +1   -.    2]" 1 
        95 1  34 ARG HA  1  34 ARG QG  2.600     . 3.200  2.297  2.217  2.542      .  0  0 "[    .    1    .    2]" 1 
        96 1  34 ARG QB  1  34 ARG QD  2.500     . 3.100  2.134  2.023  2.164      .  0  0 "[    .    1    .    2]" 1 
        97 1  34 ARG HA  1  52 THR HA  2.100     . 2.600  1.935  1.870  2.081      .  0  0 "[    .    1    .    2]" 1 
        98 1  34 ARG HA  1  52 THR MG  2.500     . 3.600  2.546  2.100  3.106      .  0  0 "[    .    1    .    2]" 1 
        99 1  34 ARG QG  1  52 THR MG  2.900     . 4.100  3.689  3.227  4.086      .  0  0 "[    .    1    .    2]" 1 
       100 1  34 ARG QD  1  52 THR MG  3.100     . 4.400  3.902  2.910  4.491  0.091 18  0 "[    .    1    .    2]" 1 
       101 1  35 VAL HA  1  35 VAL HB  2.700     . 3.400  2.483  2.458  2.495      .  0  0 "[    .    1    .    2]" 1 
       102 1  35 VAL HA  1  35 VAL QG  2.200     . 3.200  2.286  2.171  2.352      .  0  0 "[    .    1    .    2]" 1 
       103 1  35 VAL HB  1  35 VAL QG  1.900     . 2.900  1.902  1.892  1.916      .  0  0 "[    .    1    .    2]" 1 
       104 1  35 VAL QG  1  53 TYR QD  2.500     . 3.600  3.180  2.202  3.757  0.157 12  0 "[    .    1    .    2]" 1 
       105 1  35 VAL QG  1  61 PHE QE  2.800     . 4.100  3.324  2.566  4.114  0.014  5  0 "[    .    1    .    2]" 1 
       106 1  35 VAL HA  1  95 VAL HA  2.100     . 2.600  6.103  5.548  6.591  3.991  7 20  [******+***-*********]  1 
       107 1  35 VAL QG  1  95 VAL HA  2.700     . 3.800  5.339  5.125  5.679  1.879  7 20  [*****-+*************]  1 
       108 1  36 THR HA  1  36 THR HB  2.900     . 3.600  3.044  3.038  3.056      .  0  0 "[    .    1    .    2]" 1 
       109 1  36 THR HA  1  36 THR MG  2.200     . 3.300  2.322  2.206  2.410      .  0  0 "[    .    1    .    2]" 1 
       110 1  36 THR HB  1  38 LEU MD1 2.700     . 3.900  3.741  3.414  3.925  0.025 12  0 "[    .    1    .    2]" 1 
       111 1  36 THR MG  1  38 LEU HG  2.700     . 3.900  2.505  2.311  2.808      .  0  0 "[    .    1    .    2]" 1 
       112 1  36 THR MG  1  38 LEU MD1 2.100     . 3.100  3.022  2.795  3.167  0.067 14  0 "[    .    1    .    2]" 1 
       113 1  36 THR MG  1  47 GLU QB  2.800     . 4.000  3.854  3.349  4.154  0.154 14  0 "[    .    1    .    2]" 1 
       114 1  36 THR MG  1  47 GLU QG  2.300     . 3.400  3.254  2.346  3.531  0.131 20  0 "[    .    1    .    2]" 1 
       115 1  36 THR HA  1  50 ALA HA  2.000     . 2.500  2.244  1.945  2.591  0.091 20  0 "[    .    1    .    2]" 1 
       116 1  36 THR HA  1  50 ALA MB  2.300     . 2.900  2.707  1.915  2.933  0.033  4  0 "[    .    1    .    2]" 1 
       117 1  36 THR MG  1  50 ALA HA  3.100     . 4.400  3.301  2.838  3.883      .  0  0 "[    .    1    .    2]" 1 
       118 1  36 THR MG  1  50 ALA MB  2.400     . 3.500  2.078  1.868  2.369      .  0  0 "[    .    1    .    2]" 1 
       119 1  37 VAL HA  1  37 VAL QG  2.000     . 3.000  2.064  2.032  2.163      .  0  0 "[    .    1    .    2]" 1 
       120 1  37 VAL HB  1  37 VAL QG  2.100     . 3.100  1.906  1.900  1.913      .  0  0 "[    .    1    .    2]" 1 
       121 1  37 VAL HA  1  38 LEU QD  3.200     . 4.500  4.132  3.992  4.249      .  0  0 "[    .    1    .    2]" 1 
       122 1  37 VAL HA  1  93 CYS HA  2.600     . 3.300  5.584  5.147  5.937  2.637 20 20  [-******************+]  1 
       123 1  37 VAL QG  1  93 CYS HA  3.200     . 4.500  3.648  3.208  3.966      .  0  0 "[    .    1    .    2]" 1 
       124 1  38 LEU HA  1  38 LEU QB  2.300     . 2.900  2.380  2.368  2.393      .  0  0 "[    .    1    .    2]" 1 
       125 1  38 LEU HA  1  38 LEU HG  2.900     . 3.600  2.796  2.669  2.990      .  0  0 "[    .    1    .    2]" 1 
       126 1  38 LEU HA  1  38 LEU MD2 2.100     . 3.100  2.402  1.958  2.643      .  0  0 "[    .    1    .    2]" 1 
       127 1  38 LEU QB  1  38 LEU QD  1.900     . 2.900  1.780  1.726  1.881  0.074  3  0 "[    .    1    .    2]" 1 
       128 1  38 LEU HA  1  47 GLU HA  2.300     . 2.900  2.756  2.404  2.962  0.062 10  0 "[    .    1    .    2]" 1 
       129 1  38 LEU MD2 1  47 GLU HA  1.900     . 2.900  1.786  1.759  1.806  0.041 20  0 "[    .    1    .    2]" 1 
       130 1  38 LEU MD2 1  47 GLU HG3 2.300     . 3.400  2.546  1.863  2.911      .  0  0 "[    .    1    .    2]" 1 
       131 1  38 LEU MD2 1  47 GLU HG2 2.300     . 3.400  2.194  1.848  2.946      .  0  0 "[    .    1    .    2]" 1 
       132 1  38 LEU HA  1  48 VAL MG1 3.400     . 4.700  4.441  4.363  4.527      .  0  0 "[    .    1    .    2]" 1 
       133 1  40 GLN HA  1  40 GLN QB  2.400     . 3.000  2.406  2.346  2.442      .  0  0 "[    .    1    .    2]" 1 
       134 1  40 GLN HA  1  45 VAL QG  2.600     . 3.800  1.780  1.734  1.857  0.066 17  0 "[    .    1    .    2]" 1 
       135 1  40 GLN HB3 1  45 VAL QG  2.700     . 3.900  2.960  2.448  3.531      .  0  0 "[    .    1    .    2]" 1 
       136 1  40 GLN HB2 1  45 VAL QG  2.700     . 3.900  3.046  2.367  3.515      .  0  0 "[    .    1    .    2]" 1 
       137 1  40 GLN QB  1  92 ILE MD  2.300     . 3.400  4.284  2.933  4.784  1.384 20 17 "[ **-*** *** *******+]" 1 
       138 1  42 ASP HA  1  42 ASP HB3 2.300     . 2.800  2.596  2.549  3.005  0.205  5  0 "[    .    1    .    2]" 1 
       139 1  42 ASP HA  1  42 ASP HB2 2.300     . 2.800  2.953  2.522  3.003  0.203  3  0 "[    .    1    .    2]" 1 
       140 1  43 SER HA  1  43 SER QB  2.300     . 2.800  2.327  2.197  2.423      .  0  0 "[    .    1    .    2]" 1 
       141 1  44 GLN HA  1  44 GLN QB  2.200     . 2.700  2.416  2.357  2.472      .  0  0 "[    .    1    .    2]" 1 
       142 1  44 GLN HA  1  44 GLN QG  2.600     . 3.200  2.363  2.095  2.869      .  0  0 "[    .    1    .    2]" 1 
       143 1  44 GLN QB  1  44 GLN QG  2.200     . 2.700  2.090  2.020  2.107      .  0  0 "[    .    1    .    2]" 1 
       144 1  45 VAL HA  1  45 VAL HB  2.700     . 3.300  3.039  3.033  3.043      .  0  0 "[    .    1    .    2]" 1 
       145 1  45 VAL HA  1  45 VAL QG  2.100     . 3.100  2.142  2.097  2.174      .  0  0 "[    .    1    .    2]" 1 
       146 1  46 THR HA  1  46 THR HB  2.100     . 2.600  2.477  2.457  2.483      .  0  0 "[    .    1    .    2]" 1 
       147 1  46 THR HA  1  46 THR MG  2.000     . 3.000  2.319  2.274  2.371      .  0  0 "[    .    1    .    2]" 1 
       148 1  47 GLU HA  1  47 GLU QG  2.800     . 3.500  2.351  2.227  2.476      .  0  0 "[    .    1    .    2]" 1 
       149 1  48 VAL HA  1  48 VAL HB  2.800     . 3.500  3.033  3.019  3.038      .  0  0 "[    .    1    .    2]" 1 
       150 1  48 VAL HA  1  48 VAL QG  2.000     . 3.000  2.048  2.000  2.147      .  0  0 "[    .    1    .    2]" 1 
       151 1  48 VAL HB  1  48 VAL QG  1.900     . 2.900  1.892  1.878  1.899      .  0  0 "[    .    1    .    2]" 1 
       152 1  48 VAL QG  1  49 CYS QB  2.800     . 4.000  2.876  2.503  3.380      .  0  0 "[    .    1    .    2]" 1 
       153 1  48 VAL QG  1  64 ASP QB  2.600     . 3.800  3.112  1.897  3.505      .  0  0 "[    .    1    .    2]" 1 
       154 1  49 CYS QB  1  61 PHE QD  3.200     . 4.000  2.506  1.930  4.033  0.070 10  0 "[    .    1    .    2]" 1 
       155 1  51 ALA MB  1  61 PHE QD  3.200     . 4.500  2.731  1.939  3.885      .  0  0 "[    .    1    .    2]" 1 
       156 1  51 ALA MB  1  61 PHE QE  3.200     . 4.500  2.545  1.873  4.972  0.472 10  0 "[    .    1    .    2]" 1 
       157 1  52 THR HA  1  52 THR HB  2.500     . 3.100  3.026  3.018  3.039      .  0  0 "[    .    1    .    2]" 1 
       158 1  52 THR HA  1  52 THR MG  2.000     . 3.000  2.138  2.063  2.232      .  0  0 "[    .    1    .    2]" 1 
       159 1  52 THR HB  1  54 MET ME  2.800     . 3.500  3.725  3.621  3.836  0.336 15  0 "[    .    1    .    2]" 1 
       160 1  52 THR MG  1  54 MET ME  2.600     . 3.200  2.862  2.514  3.230  0.030  3  0 "[    .    1    .    2]" 1 
       161 1  53 TYR HB3 1  53 TYR QD  2.300     . 2.900  2.490  2.375  2.742      .  0  0 "[    .    1    .    2]" 1 
       162 1  53 TYR HB2 1  53 TYR QD  2.300     . 2.900  2.417  2.270  2.824      .  0  0 "[    .    1    .    2]" 1 
       163 1  53 TYR QB  1  55 MET ME  2.900     . 4.200  3.748  3.495  3.875      .  0  0 "[    .    1    .    2]" 1 
       164 1  53 TYR QD  1  55 MET HA  2.500     . 3.200  3.280  2.401  3.500  0.300  1  0 "[    .    1    .    2]" 1 
       165 1  53 TYR QD  1  55 MET ME  3.000     . 4.200  2.277  1.926  3.012      .  0  0 "[    .    1    .    2]" 1 
       166 1  54 MET ME  1  54 MET QG  2.200     . 3.300  2.148  1.939  2.338      .  0  0 "[    .    1    .    2]" 1 
       167 1  55 MET HA  1  55 MET QB  2.400     . 3.000  2.421  2.373  2.551      .  0  0 "[    .    1    .    2]" 1 
       168 1  55 MET HA  1  55 MET QG  2.500     . 3.200  2.760  2.138  2.940      .  0  0 "[    .    1    .    2]" 1 
       169 1  55 MET HA  1  55 MET ME  2.800     . 4.000  2.269  1.869  3.533      .  0  0 "[    .    1    .    2]" 1 
       170 1  55 MET QB  1  55 MET QG  2.000     . 2.500  2.015  1.953  2.050      .  0  0 "[    .    1    .    2]" 1 
       171 1  55 MET ME  1  55 MET QG  2.300     . 3.300  2.042  1.949  2.348      .  0  0 "[    .    1    .    2]" 1 
       172 1  57 ASN HA  1  57 ASN QB  2.100     . 2.600  2.413  2.350  2.515      .  0  0 "[    .    1    .    2]" 1 
       173 1  58 GLU HA  1  58 GLU QB  2.100     . 2.600  2.383  2.186  2.437      .  0  0 "[    .    1    .    2]" 1 
       174 1  58 GLU HA  1  58 GLU QG  2.400     . 2.900  2.534  2.203  3.275  0.375  3  0 "[    .    1    .    2]" 1 
       175 1  59 LEU HA  1  59 LEU QD  2.100     . 3.200  2.100  1.909  2.983      .  0  0 "[    .    1    .    2]" 1 
       176 1  59 LEU QB  1  59 LEU QD  2.000     . 3.200  1.915  1.816  2.019      .  0  0 "[    .    1    .    2]" 1 
       177 1  59 LEU QD  1  61 PHE QE  3.400     . 4.700  4.118  1.870  5.017  0.317  2  0 "[    .    1    .    2]" 1 
       178 1  60 THR HA  1  60 THR HB  2.800     . 3.400  2.491  2.470  2.529      .  0  0 "[    .    1    .    2]" 1 
       179 1  60 THR HA  1  60 THR MG  2.100     . 3.100  2.277  2.173  2.371      .  0  0 "[    .    1    .    2]" 1 
       180 1  61 PHE HA  1  61 PHE QD  2.900     . 3.600  2.424  2.021  3.062      .  0  0 "[    .    1    .    2]" 1 
       181 1  61 PHE HB3 1  61 PHE QD  2.800     . 3.500  2.596  2.371  2.814      .  0  0 "[    .    1    .    2]" 1 
       182 1  61 PHE HB2 1  61 PHE QD  2.800     . 3.500  2.404  2.317  2.797      .  0  0 "[    .    1    .    2]" 1 
       183 1  61 PHE QD  1  68 THR HA  3.400     . 4.300  5.843  3.212  8.402  4.102  8 13 "[**- * *+ * ** .****2]" 1 
       184 1  64 ASP HA  1  64 ASP QB  2.200     . 2.700  2.400  2.193  2.435      .  0  0 "[    .    1    .    2]" 1 
       185 1  65 SER HA  1  65 SER QB  2.200     . 2.700  2.346  2.180  2.438      .  0  0 "[    .    1    .    2]" 1 
       186 1  68 THR HA  1  68 THR MG  2.600     . 3.700  2.359  2.221  2.476      .  0  0 "[    .    1    .    2]" 1 
       187 1  70 THR HA  1  70 THR HB  2.200     . 2.800  2.473  2.456  2.492      .  0  0 "[    .    1    .    2]" 1 
       188 1  70 THR HA  1  70 THR MG  2.000     . 3.100  3.209  3.197  3.214  0.114  5  0 "[    .    1    .    2]" 1 
       189 1  70 THR MG  1  77 ASN QB  2.500     . 3.600 11.201  9.860 12.643  9.043  2 20  [*+******-***********]  1 
       190 1  74 ASN HA  1  74 ASN QB  2.100     . 2.600  2.333  2.204  2.414      .  0  0 "[    .    1    .    2]" 1 
       191 1  83 LEU HA  1  83 LEU QB  2.400     . 3.000  2.379  2.358  2.404      .  0  0 "[    .    1    .    2]" 1 
       192 1  86 MET HA  1  86 MET QB  1.900     . 2.400  2.403  2.375  2.454  0.054  3  0 "[    .    1    .    2]" 1 
       193 1  87 ASP HA  1  87 ASP QB  1.900     . 2.400  2.277  2.199  2.365      .  0  0 "[    .    1    .    2]" 1 
       194 1  92 ILE HA  1  92 ILE MD  2.500     . 3.600  2.198  1.982  2.885      .  0  0 "[    .    1    .    2]" 1 
       195 1  94 LYS HA  1 107 ILE HA  2.200     . 2.700 15.028 14.538 15.496 12.796 17 20  [********-*******+***]  1 
       196 1  94 LYS HA  1 107 ILE MD  3.400     . 4.700 12.483 10.755 13.586  8.886 12 20  [***********+***-****]  1 
       197 1  96 GLU QB  1  98 MET HA  2.800     . 3.500  6.587  5.728  7.131  3.631 18 20  [-****************+**]  1 
       198 1  98 MET HA  1  98 MET QB  2.600     . 3.200  2.388  2.350  2.410      .  0  0 "[    .    1    .    2]" 1 
       199 1  98 MET HA  1  98 MET QG  3.000     . 3.700  2.483  2.247  2.973      .  0  0 "[    .    1    .    2]" 1 
       200 1  99 TYR HA  1  99 TYR QB  2.100     . 2.600  2.398  2.321  2.479      .  0  0 "[    .    1    .    2]" 1 
       201 1 102 PRO HA  1 102 PRO QB  2.400     . 3.000  2.191  2.130  2.228      .  0  0 "[    .    1    .    2]" 1 
       202 1 102 PRO HA  1 102 PRO QG  2.200     . 2.800  3.517  3.471  3.550  0.750 14 20  [************-+******]  1 
       203 1 104 TYR HA  1 104 TYR HB3 2.500     . 3.100  2.171  1.973  2.349      .  0  0 "[    .    1    .    2]" 1 
       204 1 104 TYR HA  1 104 TYR HB2 2.500     . 3.100  2.657  2.520  2.815      .  0  0 "[    .    1    .    2]" 1 
       205 1 105 LEU HA  1 105 LEU QB  2.600     . 3.200  2.311  2.215  2.393      .  0  0 "[    .    1    .    2]" 1 
       206 1 107 ILE HA  1 107 ILE MD  2.400     . 3.400  2.180  1.892  3.631  0.231 19  0 "[    .    1    .    2]" 1 
       207 1 112 GLN HA  1 112 GLN QB  2.100     . 2.600  2.435  2.408  2.478      .  0  0 "[    .    1    .    2]" 1 
       208 1 116 ILE HA  1 116 ILE HB  2.400     . 3.000  3.047  3.028  3.052  0.052 18  0 "[    .    1    .    2]" 1 
       209 1 116 ILE HA  1 116 ILE QG  2.800     . 4.000  2.385  2.301  2.793      .  0  0 "[    .    1    .    2]" 1 
       210 1 116 ILE HA  1 116 ILE MG  2.200     . 3.200  2.447  2.375  2.495      .  0  0 "[    .    1    .    2]" 1 
       211 1 116 ILE HA  1 116 ILE MD  2.400     . 3.500  3.627  2.069  3.843  0.343 20  0 "[    .    1    .    2]" 1 
       212 1 116 ILE HB  1 116 ILE QG  2.200     . 3.200  2.367  2.185  2.426      .  0  0 "[    .    1    .    2]" 1 
       213 1 116 ILE HB  1 116 ILE MD  2.200     . 3.300  2.356  2.154  3.173      .  0  0 "[    .    1    .    2]" 1 
       214 1   3 HIS HA  1   4 VAL H   2.200     . 2.800  2.602  2.193  3.039  0.239  2  0 "[    .    1    .    2]" 1 
       215 1   4 VAL H   1   4 VAL HB  2.700     . 3.300  2.634  2.363  2.793      .  0  0 "[    .    1    .    2]" 1 
       216 1   4 VAL H   1   4 VAL QG  2.900     . 4.100  2.733  2.116  2.913      .  0  0 "[    .    1    .    2]" 1 
       217 1   4 VAL HA  1   5 ALA H   2.200     . 2.700  2.252  2.214  2.336      .  0  0 "[    .    1    .    2]" 1 
       218 1   4 VAL QG  1   5 ALA H   2.700     . 3.900  2.586  2.026  2.958      .  0  0 "[    .    1    .    2]" 1 
       219 1   5 ALA H   1   5 ALA MB  2.300     . 3.400  2.286  2.125  2.507      .  0  0 "[    .    1    .    2]" 1 
       220 1   5 ALA HA  1   6 GLN H   2.100     . 2.600  2.208  2.144  2.236      .  0  0 "[    .    1    .    2]" 1 
       221 1   5 ALA MB  1   6 GLN H   2.400     . 3.600  3.183  3.102  3.346      .  0  0 "[    .    1    .    2]" 1 
       222 1   4 VAL QG  1 107 ILE H   3.200     . 4.500  6.740  6.313  7.166  2.666 11 20  [********-*+*********]  1 
       223 1   5 ALA H   1  23 GLU QB  3.400     . 4.300  3.273  2.362  4.219      .  0  0 "[    .    1    .    2]" 1 
       224 1   5 ALA MB  1  23 GLU H   2.900     . 4.100  3.164  2.852  3.620      .  0  0 "[    .    1    .    2]" 1 
       225 1   5 ALA H   1  24 TYR HA  3.100     . 3.900  3.872  3.364  4.030  0.130  9  0 "[    .    1    .    2]" 1 
       226 1   6 GLN H   1   6 GLN QB  2.800     . 3.400  2.637  2.477  3.172      .  0  0 "[    .    1    .    2]" 1 
       227 1   6 GLN H   1   6 GLN QG  2.600     . 3.200  3.049  2.012  3.469  0.269  1  0 "[    .    1    .    2]" 1 
       228 1   6 GLN QB  1 110 GLY H   3.500     . 4.300  8.467  7.704  9.348  5.048 11 20  [*********-+*********]  1 
       229 1   6 GLN QG  1 110 GLY H   3.100     . 3.900  7.281  6.217  9.510  5.610  1 20  [+********-**********]  1 
       230 1   7 PRO HA  1   9 VAL H   3.100     . 3.800  3.958  3.904  4.008  0.208 16  0 "[    .    1    .    2]" 1 
       231 1   7 PRO QB  1   9 VAL H   2.900     . 3.600  2.850  2.580  3.039      .  0  0 "[    .    1    .    2]" 1 
       232 1   8 ALA H   1   8 ALA MB  3.100     . 4.400  2.165  2.105  2.325      .  0  0 "[    .    1    .    2]" 1 
       233 1   8 ALA H   1   9 VAL H   3.000     . 3.800  2.523  2.050  2.705      .  0  0 "[    .    1    .    2]" 1 
       234 1   8 ALA MB  1   9 VAL H   2.400     . 3.500  2.748  2.611  3.047      .  0  0 "[    .    1    .    2]" 1 
       235 1   8 ALA HA  1 112 GLN H   3.100     . 3.900  7.528  6.686  8.238  4.338 20 20  [*********-*********+]  1 
       236 1   9 VAL H   1   9 VAL HB  2.300     . 2.900  3.044  2.895  3.086  0.186  6  0 "[    .    1    .    2]" 1 
       237 1   9 VAL H   1   9 VAL QG  2.500     . 3.600  2.672  2.315  2.725      .  0  0 "[    .    1    .    2]" 1 
       238 1   9 VAL QG  1  10 VAL H   2.300     . 3.400  2.087  1.908  2.864      .  0  0 "[    .    1    .    2]" 1 
       239 1   9 VAL H   1  10 VAL H   3.300     . 4.100  4.345  4.292  4.371  0.271  4  0 "[    .    1    .    2]" 1 
       240 1   9 VAL HA  1  10 VAL H   2.300     . 2.800  2.325  2.251  2.434      .  0  0 "[    .    1    .    2]" 1 
       241 1   9 VAL HA  1 112 GLN H   2.800     . 3.500 10.920 10.266 12.278  8.778 20 20  [******-************+]  1 
       242 1  10 VAL H   1  10 VAL HB  2.500     . 3.100  2.540  2.450  2.673      .  0  0 "[    .    1    .    2]" 1 
       243 1  10 VAL HA  1  11 LEU H   2.100     . 2.700  2.316  2.162  2.376      .  0  0 "[    .    1    .    2]" 1 
       244 1  10 VAL HB  1  11 LEU H   3.800     . 4.800  4.101  3.931  4.368      .  0  0 "[    .    1    .    2]" 1 
       245 1  10 VAL MG1 1  11 LEU H   2.600     . 3.800  2.181  1.955  2.847      .  0  0 "[    .    1    .    2]" 1 
       246 1  10 VAL MG2 1  11 LEU H   2.800     . 4.000  3.609  3.573  3.718      .  0  0 "[    .    1    .    2]" 1 
       247 1  10 VAL H   1 112 GLN H   3.400 2.200 4.200 12.736 11.984 13.373  9.173 20 20  [******-************+]  1 
       248 1  10 VAL H   1 114 TYR H   3.200     . 4.100  7.166  6.864  7.718  3.618 20 20  [******-************+]  1 
       249 1  11 LEU H   1  11 LEU QB  2.300     . 2.900  2.415  2.193  2.512      .  0  0 "[    .    1    .    2]" 1 
       250 1  11 LEU H   1  11 LEU HG  2.900     . 3.600  2.704  2.471  3.865  0.265 13  0 "[    .    1    .    2]" 1 
       251 1  11 LEU HA  1  12 ALA H   2.200     . 2.700  2.224  2.205  2.293      .  0  0 "[    .    1    .    2]" 1 
       252 1  11 LEU QB  1  12 ALA H   2.900     . 3.600  3.308  2.926  3.444      .  0  0 "[    .    1    .    2]" 1 
       253 1  11 LEU QD  1  12 ALA H   2.900     . 4.100  3.520  3.289  3.648      .  0  0 "[    .    1    .    2]" 1 
       254 1  12 ALA H   1  12 ALA MB  2.400     . 3.500  2.166  2.050  2.301      .  0  0 "[    .    1    .    2]" 1 
       255 1  12 ALA HA  1  13 SER H   2.200     . 2.800  2.334  2.199  2.792      .  0  0 "[    .    1    .    2]" 1 
       256 1  12 ALA MB  1  13 SER H   2.700     . 3.900  2.826  1.957  3.169      .  0  0 "[    .    1    .    2]" 1 
       257 1  12 ALA MB  1  17 ILE H   3.200     . 4.500  3.526  2.575  3.957      .  0  0 "[    .    1    .    2]" 1 
       258 1  12 ALA H   1 114 TYR H   3.100     . 3.800 12.217 11.764 12.669  8.869 20 20  [****-**************+]  1 
       259 1  13 SER H   1  13 SER QB  2.600     . 3.200  2.321  2.169  2.654      .  0  0 "[    .    1    .    2]" 1 
       260 1  13 SER H   1  17 ILE H   3.200     . 4.000  3.224  2.503  4.053  0.053 17  0 "[    .    1    .    2]" 1 
       261 1  13 SER H   1  18 ALA HA  3.400     . 4.200  3.873  2.744  4.324  0.124 19  0 "[    .    1    .    2]" 1 
       262 1  15 ARG HA  1  16 GLY H   2.800     . 3.500  3.414  3.126  3.526  0.026 11  0 "[    .    1    .    2]" 1 
       263 1  16 GLY H   1  16 GLY QA  2.400     . 3.000  2.303  2.234  2.399      .  0  0 "[    .    1    .    2]" 1 
       264 1  16 GLY H   1  17 ILE H   2.600     . 3.200  2.305  2.013  2.903      .  0  0 "[    .    1    .    2]" 1 
       265 1  16 GLY QA  1  17 ILE H   3.100     . 3.900  2.787  2.652  2.874      .  0  0 "[    .    1    .    2]" 1 
       266 1  16 GLY QA  1  83 LEU H   2.900     . 3.700  6.846  6.303  7.560  3.860 19 20  [-*****************+*]  1 
       267 1  17 ILE H   1  17 ILE HB  2.600     . 3.200  2.358  2.201  2.719      .  0  0 "[    .    1    .    2]" 1 
       268 1  17 ILE H   1  17 ILE MG  3.000     . 4.200  3.689  3.627  3.831      .  0  0 "[    .    1    .    2]" 1 
       269 1  17 ILE H   1  17 ILE QG  2.900     . 4.200  3.309  2.127  3.728      .  0  0 "[    .    1    .    2]" 1 
       270 1  17 ILE H   1  17 ILE MD  3.000     . 4.200  2.523  2.152  3.352      .  0  0 "[    .    1    .    2]" 1 
       271 1  17 ILE H   1  18 ALA H   3.200     . 4.000  4.175  4.113  4.256  0.256  8  0 "[    .    1    .    2]" 1 
       272 1  17 ILE HA  1  18 ALA H   2.300     . 2.900  2.203  2.121  2.271      .  0  0 "[    .    1    .    2]" 1 
       273 1  17 ILE MG  1  18 ALA H   2.600     . 3.800  3.239  3.091  3.360      .  0  0 "[    .    1    .    2]" 1 
       274 1  18 ALA H   1  18 ALA MB  2.800     . 3.500  2.279  2.164  2.356      .  0  0 "[    .    1    .    2]" 1 
       275 1  18 ALA HA  1  19 SER H   2.200     . 2.700  2.207  2.178  2.238      .  0  0 "[    .    1    .    2]" 1 
       276 1  18 ALA MB  1  19 SER H   2.600     . 3.200  3.286  3.224  3.392  0.192  1  0 "[    .    1    .    2]" 1 
       277 1  18 ALA H   1  80 ILE H   2.900     . 3.600  9.564  9.163  9.805  6.205  7 20  [**-***+*************]  1 
       278 1  18 ALA H   1  80 ILE MD  3.400     . 4.800  9.439  9.056  9.828  5.028  7 20  [-*****+*************]  1 
       279 1  19 SER H   1  19 SER QB  3.000     . 3.700  2.626  2.394  2.976      .  0  0 "[    .    1    .    2]" 1 
       280 1  19 SER HA  1  20 PHE H   2.200     . 2.800  2.203  2.154  2.265      .  0  0 "[    .    1    .    2]" 1 
       281 1  19 SER QB  1  20 PHE H   3.000     . 3.700  3.392  2.866  3.773  0.073  5  0 "[    .    1    .    2]" 1 
       282 1  19 SER HA  1  80 ILE H   3.300     . 4.100  4.896  4.598  5.169  1.069 18 19 "[** ************-*+**]" 1 
       283 1  20 PHE H   1  20 PHE QD  3.400     . 4.300  2.576  2.263  2.987      .  0  0 "[    .    1    .    2]" 1 
       284 1  20 PHE HB3 1  21 VAL H   3.100     . 3.800  3.890  3.869  3.918  0.118  2  0 "[    .    1    .    2]" 1 
       285 1  20 PHE HB2 1  21 VAL H   3.100     . 3.800  2.630  2.563  2.692      .  0  0 "[    .    1    .    2]" 1 
       286 1  20 PHE H   1  78 LEU H   3.000     . 3.700  8.933  8.636  9.439  5.739  7 20  [******+****-********]  1 
       287 1  20 PHE QE  1  93 CYS H   3.300     . 4.200  5.699  5.289  6.178  1.978  3 20  [**+*****-***********]  1 
       288 1  21 VAL H   1  21 VAL HB  2.500     . 3.100  2.518  2.457  2.603      .  0  0 "[    .    1    .    2]" 1 
       289 1  21 VAL H   1  21 VAL QG  2.600     . 3.800  2.608  2.528  2.745      .  0  0 "[    .    1    .    2]" 1 
       290 1  21 VAL HA  1  22 CYS H   2.200     . 2.700  2.185  2.156  2.209      .  0  0 "[    .    1    .    2]" 1 
       291 1  21 VAL QG  1  22 CYS H   2.500     . 3.600  2.866  2.590  3.044      .  0  0 "[    .    1    .    2]" 1 
       292 1  21 VAL QG  1  76 VAL H   3.000     . 4.200  6.383  6.163  6.949  2.749  7 20  [******+*****-*******]  1 
       293 1  21 VAL QG  1  77 ASN H   2.600     . 3.800  4.691  4.570  5.156  1.356  2 20  [*+**********-*******]  1 
       294 1  22 CYS H   1  22 CYS QB  2.900     . 3.600  2.288  2.236  2.418      .  0  0 "[    .    1    .    2]" 1 
       295 1  22 CYS HA  1  23 GLU H   2.200     . 2.700  2.249  2.204  2.286      .  0  0 "[    .    1    .    2]" 1 
       296 1  22 CYS H   1  76 VAL H   2.900     . 3.600  9.899  9.324 10.352  6.752  7 20  [**-***+*************]  1 
       297 1  23 GLU H   1  23 GLU QB  2.800     . 3.500  2.293  2.132  2.469      .  0  0 "[    .    1    .    2]" 1 
       298 1  23 GLU HA  1  24 TYR H   2.200     . 2.700  2.281  2.187  2.410      .  0  0 "[    .    1    .    2]" 1 
       299 1  23 GLU QB  1  24 TYR H   3.000     . 3.700  3.156  2.457  3.728  0.028  3  0 "[    .    1    .    2]" 1 
       300 1  23 GLU QG  1  24 TYR H   3.000     . 3.700  3.125  2.363  3.947  0.247 13  0 "[    .    1    .    2]" 1 
       301 1  23 GLU HA  1  76 VAL H   3.300     . 4.100  6.234  5.931  6.856  2.756 15 20  [***-**********+*****]  1 
       302 1  23 GLU QB  1  76 VAL H   3.300     . 4.100  6.011  5.227  7.353  3.253 20 20  [***********-*******+]  1 
       303 1  24 TYR H   1  24 TYR QD  2.700     . 3.900  2.515  1.996  2.879      .  0  0 "[    .    1    .    2]" 1 
       304 1  24 TYR H   1  25 ALA H   3.300     . 4.200  4.396  4.372  4.438  0.238 14  0 "[    .    1    .    2]" 1 
       305 1  24 TYR HA  1  25 ALA H   2.300     . 2.900  2.558  2.404  2.670      .  0  0 "[    .    1    .    2]" 1 
       306 1  24 TYR QB  1  25 ALA H   2.400     . 3.000  2.448  2.300  2.819      .  0  0 "[    .    1    .    2]" 1 
       307 1  24 TYR QD  1  25 ALA H   3.200     . 4.100  2.728  2.655  2.867      .  0  0 "[    .    1    .    2]" 1 
       308 1  24 TYR QE  1  25 ALA H   3.900     . 4.900  4.935  4.909  4.964  0.064 19  0 "[    .    1    .    2]" 1 
       309 1  24 TYR QD  1  26 SER H   3.100     . 3.900  3.853  3.534  3.968  0.068 17  0 "[    .    1    .    2]" 1 
       310 1  24 TYR H   1  74 ASN QB  2.900     . 3.600  8.619  6.255  9.417  5.817  9 20  [********+********-**]  1 
       311 1  25 ALA H   1  25 ALA MB  2.200     . 3.300  2.444  2.370  2.551      .  0  0 "[    .    1    .    2]" 1 
       312 1  25 ALA HA  1  26 SER H   2.000     . 2.600  2.214  2.191  2.245      .  0  0 "[    .    1    .    2]" 1 
       313 1  25 ALA MB  1  26 SER H   2.900     . 4.200  3.215  3.081  3.418      .  0  0 "[    .    1    .    2]" 1 
       314 1  26 SER H   1  26 SER QB  2.600     . 3.300  2.799  2.294  3.151      .  0  0 "[    .    1    .    2]" 1 
       315 1  29 LYS HA  1  30 ALA H   2.300     . 2.900  2.372  2.196  3.020  0.120 19  0 "[    .    1    .    2]" 1 
       316 1  30 ALA H   1  30 ALA MB  2.400     . 3.400  2.530  2.239  2.830      .  0  0 "[    .    1    .    2]" 1 
       317 1  30 ALA HA  1  31 THR H   2.400     . 3.000  2.374  2.206  2.600      .  0  0 "[    .    1    .    2]" 1 
       318 1  30 ALA MB  1  31 THR H   3.000     . 4.200  2.754  2.182  3.389      .  0  0 "[    .    1    .    2]" 1 
       319 1  30 ALA MB  1  32 GLU H   3.300     . 4.500  3.014  2.351  3.760      .  0  0 "[    .    1    .    2]" 1 
       320 1  31 THR H   1  31 THR MG  3.200     . 4.500  2.382  2.145  2.816      .  0  0 "[    .    1    .    2]" 1 
       321 1  31 THR H   1  32 GLU H   2.600     . 3.200  2.527  2.396  2.753      .  0  0 "[    .    1    .    2]" 1 
       322 1  32 GLU H   1  32 GLU QG  3.000     . 4.200  2.270  1.978  2.969      .  0  0 "[    .    1    .    2]" 1 
       323 1  32 GLU HA  1  33 VAL H   2.300     . 2.900  2.308  2.136  2.548      .  0  0 "[    .    1    .    2]" 1 
       324 1  32 GLU QB  1  98 MET H   3.300     . 4.100  7.296  6.910  7.595  3.495  5 20  [****+***-***********]  1 
       325 1  32 GLU QB  1  99 TYR H   2.900     . 3.600  6.702  6.409  7.347  3.747  5 20  [-***+***************]  1 
       326 1  33 VAL H   1  33 VAL HB  2.800     . 3.600  2.678  2.339  3.663  0.063  4  0 "[    .    1    .    2]" 1 
       327 1  33 VAL H   1  33 VAL QG  3.400     . 4.700  2.572  1.899  2.932      .  0  0 "[    .    1    .    2]" 1 
       328 1  33 VAL HA  1  34 ARG H   2.400     . 3.000  2.318  2.244  2.387      .  0  0 "[    .    1    .    2]" 1 
       329 1  33 VAL QG  1  34 ARG H   2.600     . 3.300  3.423  3.202  3.670  0.370  4  0 "[    .    1    .    2]" 1 
       330 1  33 VAL H   1  53 TYR H   3.300     . 4.200  3.200  2.715  3.657      .  0  0 "[    .    1    .    2]" 1 
       331 1  34 ARG HA  1  35 VAL H   2.400     . 3.000  2.207  2.166  2.288      .  0  0 "[    .    1    .    2]" 1 
       332 1  34 ARG QG  1  35 VAL H   3.100     . 3.900  3.071  2.498  3.479      .  0  0 "[    .    1    .    2]" 1 
       333 1  34 ARG QG  1  51 ALA H   3.500     . 4.400  3.980  3.349  4.424  0.024 20  0 "[    .    1    .    2]" 1 
       334 1  34 ARG H   1  96 GLU H   3.100     . 3.900  9.452  8.729  9.879  5.979 15 20  [***-**********+*****]  1 
       335 1  34 ARG QB  1  96 GLU H   2.500     . 3.100  7.910  7.206  8.238  5.138 15 20  [***-**********+*****]  1 
       336 1  34 ARG H   1  98 MET H   3.700     . 4.600  3.741  3.372  3.945      .  0  0 "[    .    1    .    2]" 1 
       337 1  34 ARG QB  1  99 TYR H   3.000     . 3.800  4.862  4.636  5.127  1.327 16 20  [***********-***+****]  1 
       338 1  35 VAL H   1  35 VAL HB  2.800     . 3.600  3.704  3.646  3.777  0.177 16  0 "[    .    1    .    2]" 1 
       339 1  35 VAL H   1  35 VAL QG  2.800     . 4.000  1.920  1.855  2.047      .  0  0 "[    .    1    .    2]" 1 
       340 1  35 VAL HA  1  36 THR H   2.300     . 2.800  2.233  2.160  2.425      .  0  0 "[    .    1    .    2]" 1 
       341 1  35 VAL QG  1  36 THR H   2.800     . 4.000  3.478  3.239  3.594      .  0  0 "[    .    1    .    2]" 1 
       342 1  35 VAL H   1  51 ALA H   3.100     . 3.800  3.283  2.869  3.759      .  0  0 "[    .    1    .    2]" 1 
       343 1  35 VAL QG  1  51 ALA H   3.400     . 4.700  2.811  2.276  3.121      .  0  0 "[    .    1    .    2]" 1 
       344 1  35 VAL H   1  52 THR HA  3.300     . 4.100  2.939  2.221  3.339      .  0  0 "[    .    1    .    2]" 1 
       345 1  35 VAL HB  1  94 LYS H   3.100     . 3.900  9.766  9.493 10.535  6.635  7 20  [*****-+*************]  1 
       346 1  36 THR H   1  36 THR HB  3.100     . 3.900  2.694  2.567  2.900      .  0  0 "[    .    1    .    2]" 1 
       347 1  36 THR HA  1  37 VAL H   2.200     . 2.700  2.249  2.204  2.366      .  0  0 "[    .    1    .    2]" 1 
       348 1  36 THR MG  1  37 VAL H   2.700     . 3.900  2.384  1.935  2.909      .  0  0 "[    .    1    .    2]" 1 
       349 1  36 THR HA  1  51 ALA H   3.400     . 4.300  3.713  3.179  4.122      .  0  0 "[    .    1    .    2]" 1 
       350 1  36 THR H   1  94 LYS H   3.000 2.500 3.800  8.269  7.920  8.945  5.145  7 20  [**-***+*************]  1 
       351 1  37 VAL H   1  37 VAL HB  2.700     . 3.400  2.427  2.349  2.547      .  0  0 "[    .    1    .    2]" 1 
       352 1  37 VAL H   1  37 VAL QG  2.400     . 3.600  2.626  2.463  2.791      .  0  0 "[    .    1    .    2]" 1 
       353 1  37 VAL HA  1  38 LEU H   2.300     . 2.800  2.315  2.278  2.365      .  0  0 "[    .    1    .    2]" 1 
       354 1  37 VAL HB  1  38 LEU H   3.900     . 4.900  4.292  4.213  4.394      .  0  0 "[    .    1    .    2]" 1 
       355 1  37 VAL QG  1  38 LEU H   3.000     . 4.200  2.709  2.583  2.935      .  0  0 "[    .    1    .    2]" 1 
       356 1  37 VAL H   1  49 CYS H   3.200 2.500 4.000  3.051  2.675  3.624      .  0  0 "[    .    1    .    2]" 1 
       357 1  37 VAL HB  1  49 CYS H   2.800     . 3.500  2.569  1.974  3.085      .  0  0 "[    .    1    .    2]" 1 
       358 1  37 VAL H   1  50 ALA HA  3.300     . 4.100  3.526  3.085  4.070      .  0  0 "[    .    1    .    2]" 1 
       359 1  37 VAL QG  1  94 LYS H   3.100     . 4.400  3.196  2.841  3.804      .  0  0 "[    .    1    .    2]" 1 
       360 1  38 LEU H   1  38 LEU QB  2.500     . 3.200  2.501  2.455  2.590      .  0  0 "[    .    1    .    2]" 1 
       361 1  38 LEU H   1  38 LEU QD  3.000     . 4.200  3.323  3.136  3.415      .  0  0 "[    .    1    .    2]" 1 
       362 1  38 LEU HA  1  39 ARG H   2.400     . 3.000  2.394  2.294  2.474      .  0  0 "[    .    1    .    2]" 1 
       363 1  38 LEU QB  1  39 ARG H   3.200     . 4.000  2.463  2.289  2.735      .  0  0 "[    .    1    .    2]" 1 
       364 1  38 LEU MD2 1  39 ARG H   2.600     . 3.700  3.315  3.271  3.368      .  0  0 "[    .    1    .    2]" 1 
       365 1  38 LEU MD2 1  47 GLU H   3.000     . 4.200  3.763  3.658  3.860      .  0  0 "[    .    1    .    2]" 1 
       366 1  38 LEU HA  1  48 VAL H   3.100     . 3.900  2.740  2.379  3.278      .  0  0 "[    .    1    .    2]" 1 
       367 1  38 LEU QD  1  48 VAL H   3.400     . 4.800  2.749  2.153  3.154      .  0  0 "[    .    1    .    2]" 1 
       368 1  38 LEU H   1  92 ILE H   3.100     . 3.900  8.849  8.390  9.490  5.590 20 20  [*************-*****+]  1 
       369 1  39 ARG H   1  39 ARG QB  2.700     . 3.300  2.425  2.231  2.494      .  0  0 "[    .    1    .    2]" 1 
       370 1  39 ARG HA  1  40 GLN H   2.400     . 3.000  2.238  2.197  2.368      .  0  0 "[    .    1    .    2]" 1 
       371 1  39 ARG H   1  46 THR H   2.900     . 3.600  3.365  2.701  3.659  0.059 19  0 "[    .    1    .    2]" 1 
       372 1  39 ARG H   1  47 GLU HA  3.900     . 4.900  3.632  3.106  4.032      .  0  0 "[    .    1    .    2]" 1 
       373 1  39 ARG H   1  48 VAL QG  2.500     . 3.600  2.525  2.144  2.966      .  0  0 "[    .    1    .    2]" 1 
       374 1  39 ARG HA  1  92 ILE H   3.400     . 4.300  4.719  4.233  5.330  1.030 20  7 "[ ** *-   1 ** .    +]" 1 
       375 1  40 GLN H   1  40 GLN QB  2.600     . 3.200  2.274  2.191  2.331      .  0  0 "[    .    1    .    2]" 1 
       376 1  40 GLN HA  1  41 ALA H   2.200     . 2.700  2.186  2.140  2.263      .  0  0 "[    .    1    .    2]" 1 
       377 1  40 GLN QB  1  41 ALA H   2.700     . 3.400  3.406  3.221  3.637  0.237  1  0 "[    .    1    .    2]" 1 
       378 1  40 GLN H   1  90 LEU H   3.500     . 4.400 10.529  9.801 11.434  7.034  5 20  [****+*****-*********]  1 
       379 1  40 GLN H   1  92 ILE MD  3.200     . 4.500  5.026  3.163  5.509  1.009 20 17 "[ ****** *-* *******+]" 1 
       380 1  41 ALA H   1  41 ALA MB  2.700     . 3.800  2.377  2.134  2.546      .  0  0 "[    .    1    .    2]" 1 
       381 1  41 ALA H   1  44 GLN H   3.300     . 4.100  3.924  3.441  4.149  0.049  5  0 "[    .    1    .    2]" 1 
       382 1  41 ALA H   1  45 VAL QG  2.800     . 4.000  2.189  1.905  2.606      .  0  0 "[    .    1    .    2]" 1 
       383 1  41 ALA MB  1  46 THR H   3.700     . 5.100  4.601  4.307  4.672      .  0  0 "[    .    1    .    2]" 1 
       384 1  43 SER H   1  44 GLN H   2.900     . 3.700  2.458  1.912  2.828      .  0  0 "[    .    1    .    2]" 1 
       385 1  44 GLN H   1  44 GLN QB  2.600     . 3.200  2.613  2.392  2.729      .  0  0 "[    .    1    .    2]" 1 
       386 1  44 GLN H   1  44 GLN QG  3.100     . 3.900  3.363  2.891  4.136  0.236  3  0 "[    .    1    .    2]" 1 
       387 1  44 GLN HA  1  45 VAL H   2.000     . 2.500  2.411  2.243  2.555  0.055  6  0 "[    .    1    .    2]" 1 
       388 1  44 GLN QB  1  45 VAL H   3.200     . 4.000  2.699  2.052  3.657      .  0  0 "[    .    1    .    2]" 1 
       389 1  44 GLN HB3 1  45 VAL H   3.200     . 4.000  2.794  2.067  4.027  0.027  8  0 "[    .    1    .    2]" 1 
       390 1  44 GLN QG  1  45 VAL H   3.000     . 3.800  3.464  1.881  4.025  0.225 20  0 "[    .    1    .    2]" 1 
       391 1  45 VAL H   1  45 VAL HB  2.500     . 3.200  2.572  2.481  2.755      .  0  0 "[    .    1    .    2]" 1 
       392 1  45 VAL H   1  45 VAL QG  2.700     . 3.800  2.698  2.539  2.904      .  0  0 "[    .    1    .    2]" 1 
       393 1  45 VAL HA  1  46 THR H   2.200     . 2.700  2.274  2.230  2.379      .  0  0 "[    .    1    .    2]" 1 
       394 1  45 VAL HB  1  46 THR H   3.300     . 4.100  4.116  3.885  4.211  0.111 14  0 "[    .    1    .    2]" 1 
       395 1  45 VAL QG  1  46 THR H   2.500     . 3.600  2.422  2.072  2.658      .  0  0 "[    .    1    .    2]" 1 
       396 1  46 THR H   1  46 THR HB  3.100     . 3.900  3.789  3.753  3.859      .  0  0 "[    .    1    .    2]" 1 
       397 1  46 THR H   1  46 THR MG  3.200     . 4.600  2.774  2.612  2.939      .  0  0 "[    .    1    .    2]" 1 
       398 1  46 THR HA  1  47 GLU H   2.400     . 3.000  2.393  2.345  2.451      .  0  0 "[    .    1    .    2]" 1 
       399 1  46 THR MG  1  47 GLU H   3.100     . 4.400  3.854  3.788  3.926      .  0  0 "[    .    1    .    2]" 1 
       400 1  47 GLU H   1  47 GLU QB  2.400     . 3.000  2.225  2.200  2.284      .  0  0 "[    .    1    .    2]" 1 
       401 1  47 GLU HA  1  48 VAL H   2.500     . 3.200  2.330  2.216  2.395      .  0  0 "[    .    1    .    2]" 1 
       402 1  47 GLU QB  1  48 VAL H   2.600     . 3.300  2.890  2.610  3.453  0.153 14  0 "[    .    1    .    2]" 1 
       403 1  48 VAL H   1  48 VAL HB  2.600     . 3.200  2.466  2.327  2.631      .  0  0 "[    .    1    .    2]" 1 
       404 1  48 VAL H   1  48 VAL QG  2.500     . 3.600  2.681  2.527  2.932      .  0  0 "[    .    1    .    2]" 1 
       405 1  48 VAL H   1  49 CYS H   2.500     . 3.200  2.724  2.218  3.198      .  0  0 "[    .    1    .    2]" 1 
       406 1  48 VAL HB  1  49 CYS H   2.500     . 3.100  2.025  1.921  2.356      .  0  0 "[    .    1    .    2]" 1 
       407 1  48 VAL QG  1  49 CYS H   2.500     . 3.600  2.475  1.970  3.043      .  0  0 "[    .    1    .    2]" 1 
       408 1  49 CYS HA  1  50 ALA H   2.200     . 2.800  2.339  2.223  2.478      .  0  0 "[    .    1    .    2]" 1 
       409 1  49 CYS QB  1  50 ALA H   2.700     . 3.400  2.920  2.576  3.533  0.133 13  0 "[    .    1    .    2]" 1 
       410 1  50 ALA H   1  50 ALA MB  2.400     . 3.500  2.625  2.437  2.766      .  0  0 "[    .    1    .    2]" 1 
       411 1  50 ALA HA  1  51 ALA H   2.300     . 2.900  2.235  2.181  2.370      .  0  0 "[    .    1    .    2]" 1 
       412 1  50 ALA MB  1  51 ALA H   2.700     . 3.900  3.090  2.666  3.355      .  0  0 "[    .    1    .    2]" 1 
       413 1  50 ALA H   1  61 PHE HA  2.700     . 3.400  3.439  2.653  3.604  0.204  3  0 "[    .    1    .    2]" 1 
       414 1  50 ALA H   1  61 PHE QD  3.100     . 3.800  2.465  1.941  3.810  0.010 19  0 "[    .    1    .    2]" 1 
       415 1  51 ALA H   1  51 ALA MB  3.100     . 4.400  2.771  2.653  2.853      .  0  0 "[    .    1    .    2]" 1 
       416 1  51 ALA HA  1  52 THR H   2.300     . 2.800  2.384  2.298  2.474      .  0  0 "[    .    1    .    2]" 1 
       417 1  51 ALA MB  1  52 THR H   2.800     . 4.000  2.820  2.512  3.110      .  0  0 "[    .    1    .    2]" 1 
       418 1  51 ALA MB  1  59 LEU H   3.600     . 5.000  4.450  3.898  4.733      .  0  0 "[    .    1    .    2]" 1 
       419 1  51 ALA MB  1  60 THR H   3.000     . 4.200  3.168  1.917  3.930      .  0  0 "[    .    1    .    2]" 1 
       420 1  52 THR H   1  52 THR HB  2.600     . 3.300  2.699  2.636  2.777      .  0  0 "[    .    1    .    2]" 1 
       421 1  52 THR H   1  52 THR MG  3.000     . 4.300  3.768  3.713  3.851      .  0  0 "[    .    1    .    2]" 1 
       422 1  52 THR HA  1  53 TYR H   2.500     . 3.100  2.223  2.196  2.256      .  0  0 "[    .    1    .    2]" 1 
       423 1  52 THR MG  1  53 TYR H   3.500     . 4.800  2.972  2.612  3.278      .  0  0 "[    .    1    .    2]" 1 
       424 1  53 TYR H   1  53 TYR QB  3.200     . 3.900  2.325  2.050  2.817      .  0  0 "[    .    1    .    2]" 1 
       425 1  53 TYR H   1  53 TYR QD  3.200     . 4.000  3.696  2.232  4.182  0.182 16  0 "[    .    1    .    2]" 1 
       426 1  57 ASN HA  1  58 GLU H   2.400     . 3.000  2.443  2.146  3.396  0.396  3  0 "[    .    1    .    2]" 1 
       427 1  57 ASN QB  1  58 GLU H   2.200     . 2.800  2.784  2.577  3.094  0.294  8  0 "[    .    1    .    2]" 1 
       428 1  58 GLU H   1  58 GLU QB  2.500     . 3.100  2.439  2.193  2.949      .  0  0 "[    .    1    .    2]" 1 
       429 1  58 GLU HA  1  59 LEU H   2.400     . 3.000  2.289  2.192  2.600      .  0  0 "[    .    1    .    2]" 1 
       430 1  58 GLU QB  1  59 LEU H   3.100     . 3.900  3.514  2.742  3.915  0.015 19  0 "[    .    1    .    2]" 1 
       431 1  59 LEU H   1  59 LEU HG  3.000     . 3.800  3.111  2.275  4.185  0.385 16  0 "[    .    1    .    2]" 1 
       432 1  59 LEU HA  1  60 THR H   2.100     . 2.700  2.378  2.205  2.800  0.100 19  0 "[    .    1    .    2]" 1 
       433 1  60 THR H   1  60 THR HB  2.600     . 3.200  3.528  3.491  3.578  0.378 11  0 "[    .    1    .    2]" 1 
       434 1  60 THR H   1  60 THR MG  3.000     . 4.300  2.473  2.255  2.805      .  0  0 "[    .    1    .    2]" 1 
       435 1  63 ASP HA  1  64 ASP H   2.400     . 3.000  2.794  2.196  3.481  0.481 13  0 "[    .    1    .    2]" 1 
       436 1  63 ASP HA  1  65 SER H   3.200     . 4.000  4.024  3.777  4.258  0.258  7  0 "[    .    1    .    2]" 1 
       437 1  64 ASP H   1  64 ASP HA  2.000     . 2.500  2.513  2.338  2.927  0.427 12  0 "[    .    1    .    2]" 1 
       438 1  64 ASP H   1  64 ASP QB  2.800     . 3.500  2.987  2.286  3.289      .  0  0 "[    .    1    .    2]" 1 
       439 1  64 ASP H   1  65 SER H   2.700     . 3.300  2.777  2.241  2.970      .  0  0 "[    .    1    .    2]" 1 
       440 1  64 ASP HA  1  65 SER H   2.400     . 3.000  2.854  2.607  3.401  0.401  7  0 "[    .    1    .    2]" 1 
       441 1  64 ASP HB3 1  65 SER H   3.500     . 4.400  4.316  3.720  4.441  0.041  3  0 "[    .    1    .    2]" 1 
       442 1  64 ASP HB2 1  65 SER H   3.500     . 4.300  4.131  3.085  4.378  0.078 20  0 "[    .    1    .    2]" 1 
       443 1  65 SER H   1  65 SER QB  2.600     . 3.200  2.815  2.169  3.295  0.095  7  0 "[    .    1    .    2]" 1 
       444 1  68 THR H   1  68 THR MG  3.400     . 4.800  3.850  3.710  4.024      .  0  0 "[    .    1    .    2]" 1 
       445 1  68 THR H   1  79 THR H   3.000     . 3.700 16.331 15.064 17.332 13.632 15 20  [*-************+*****]  1 
       446 1  70 THR HA  1  71 SER H   2.300     . 2.900  2.307  2.209  2.393      .  0  0 "[    .    1    .    2]" 1 
       447 1  70 THR HB  1  71 SER H   2.800     . 3.500  4.181  4.080  4.339  0.839  9 20  [********+******-****]  1 
       448 1  70 THR MG  1  71 SER H   3.800     . 5.200  3.810  3.638  4.033      .  0  0 "[    .    1    .    2]" 1 
       449 1  70 THR H   1  77 ASN H   3.100     . 3.800 16.297 15.388 16.757 12.957 14 20  [******-******+******]  1 
       450 1  72 SER H   1  75 GLN H   2.800     . 3.500 10.714 10.379 11.060  7.560 12 20  [***********+-*******]  1 
       451 1  74 ASN H   1  75 GLN H   3.100     . 3.800  4.342  3.977  4.463  0.663  6 16 "[-***.+ **1******** *]" 1 
       452 1  74 ASN HA  1  75 GLN H   2.600     . 3.300  2.302  2.210  2.678      .  0  0 "[    .    1    .    2]" 1 
       453 1  74 ASN QB  1  75 GLN H   3.100     . 3.900  3.265  2.167  3.993  0.093  7  0 "[    .    1    .    2]" 1 
       454 1  75 GLN H   1  76 VAL H   3.900     . 4.800  4.115  2.610  4.573      .  0  0 "[    .    1    .    2]" 1 
       455 1  76 VAL HA  1  77 ASN H   2.200     . 2.800  3.197  3.013  3.319  0.519 18  1 "[    .    1    .  + 2]" 1 
       456 1  77 ASN H   1  77 ASN QB  2.800     . 3.400  2.402  2.255  2.928      .  0  0 "[    .    1    .    2]" 1 
       457 1  77 ASN HA  1  78 LEU H   2.300     . 2.800  2.253  2.224  2.304      .  0  0 "[    .    1    .    2]" 1 
       458 1  77 ASN QB  1  78 LEU H   3.700     . 4.600  3.469  3.293  3.879      .  0  0 "[    .    1    .    2]" 1 
       459 1  78 LEU HA  1  79 THR H   2.200     . 2.800  2.208  2.163  2.263      .  0  0 "[    .    1    .    2]" 1 
       460 1  79 THR HA  1  80 ILE H   2.200     . 2.700  2.230  2.198  2.268      .  0  0 "[    .    1    .    2]" 1 
       461 1  80 ILE HA  1  81 GLN H   2.300     . 2.900  2.248  2.222  2.285      .  0  0 "[    .    1    .    2]" 1 
       462 1  81 GLN HA  1  82 GLY H   2.400     . 3.000  2.246  2.207  2.321      .  0  0 "[    .    1    .    2]" 1 
       463 1  81 GLN HA  1  83 LEU H   3.300     . 4.200  6.223  6.097  6.356  2.156  7 20  [******+***-*********]  1 
       464 1  82 GLY H   1  83 LEU H   2.700     . 3.400  4.475  4.418  4.534  1.134  2 20  [*+*******-**********]  1 
       465 1  83 LEU H   1  83 LEU QB  2.700     . 3.400  2.477  2.389  2.541      .  0  0 "[    .    1    .    2]" 1 
       466 1  83 LEU HA  1  84 ARG H   2.300     . 2.900  2.153  2.136  2.166      .  0  0 "[    .    1    .    2]" 1 
       467 1  84 ARG H   1  87 ASP QB  2.900     . 3.600 11.020 10.382 11.350  7.750 19 20  [****************-*+*]  1 
       468 1  85 ALA H   1  86 MET H   3.600     . 4.500  4.469  4.064  4.597  0.097  2  0 "[    .    1    .    2]" 1 
       469 1  85 ALA HA  1  88 THR H   3.400     . 4.300  6.956  6.577  7.136  2.836 12 20  [**-********+********]  1 
       470 1  86 MET H   1  86 MET HA  2.200     . 2.800  2.977  2.920  2.998  0.198  2  0 "[    .    1    .    2]" 1 
       471 1  86 MET H   1  86 MET QB  2.800     . 3.500  2.322  2.170  2.435      .  0  0 "[    .    1    .    2]" 1 
       472 1  86 MET HA  1  87 ASP H   2.800     . 3.500  2.570  2.402  2.656      .  0  0 "[    .    1    .    2]" 1 
       473 1  86 MET H   1  87 ASP H   2.800     . 3.500  4.528  4.446  4.652  1.152  8 20  [*******+*-**********]  1 
       474 1  86 MET HA  1  88 THR H   3.400     . 4.300  4.510  4.054  4.674  0.374 12  0 "[    .    1    .    2]" 1 
       475 1  87 ASP H   1  87 ASP QB  2.300     . 2.900  2.573  2.449  2.642      .  0  0 "[    .    1    .    2]" 1 
       476 1  87 ASP H   1  88 THR H   2.500     . 3.100  2.715  2.630  2.807      .  0  0 "[    .    1    .    2]" 1 
       477 1  88 THR H   1  88 THR HA  2.200     . 2.700  2.863  2.838  2.877  0.177  8  0 "[    .    1    .    2]" 1 
       478 1  88 THR H   1  89 GLY H   3.500     . 4.400  2.651  2.558  2.749      .  0  0 "[    .    1    .    2]" 1 
       479 1  88 THR HA  1  89 GLY H   2.200     . 2.800  3.539  3.510  3.551  0.751 18 20  [****************-+**]  1 
       480 1  89 GLY H   1 112 GLN HA  3.800     . 4.800 20.308 18.839 21.003 16.203  9 20  [******-*+***********]  1 
       481 1  89 GLY H   1 113 ILE H   3.000     . 3.800 18.566 17.349 19.030 15.230  9 20  [******-*+***********]  1 
       482 1  90 LEU HA  1  91 TYR H   2.400     . 3.000  2.215  2.180  2.287      .  0  0 "[    .    1    .    2]" 1 
       483 1  91 TYR H   1 111 THR H   3.600     . 4.500 15.883 15.607 16.071 11.571 17 20  [******-*********+***]  1 
       484 1  92 ILE H   1  92 ILE MD  3.500     . 4.900  4.140  4.030  4.252      .  0  0 "[    .    1    .    2]" 1 
       485 1  92 ILE HA  1  93 CYS H   2.500     . 3.100  2.185  2.159  2.223      .  0  0 "[    .    1    .    2]" 1 
       486 1  92 ILE HA  1 110 GLY H   3.600     . 4.500 15.397 15.051 15.784 11.284 13 20  [**-*********+*******]  1 
       487 1  93 CYS H   1  93 CYS QB  2.500     . 3.200  2.348  2.250  2.449      .  0  0 "[    .    1    .    2]" 1 
       488 1  93 CYS HA  1  94 LYS H   2.200     . 2.800  2.258  2.207  2.419      .  0  0 "[    .    1    .    2]" 1 
       489 1  94 LYS HA  1  95 VAL H   2.300     . 2.900  2.221  2.186  2.265      .  0  0 "[    .    1    .    2]" 1 
       490 1  95 VAL HA  1  96 GLU H   2.100     . 2.700  2.290  2.222  2.471      .  0  0 "[    .    1    .    2]" 1 
       491 1  96 GLU HA  1  97 LEU H   2.300     . 2.900  2.296  2.185  2.422      .  0  0 "[    .    1    .    2]" 1 
       492 1  97 LEU HA  1  98 MET H   2.500     . 3.100  2.232  2.136  2.313      .  0  0 "[    .    1    .    2]" 1 
       493 1  98 MET H   1  98 MET QG  3.200     . 4.000  2.965  2.672  3.487      .  0  0 "[    .    1    .    2]" 1 
       494 1  98 MET H   1  99 TYR H   2.500     . 3.200  4.341  4.238  4.396  1.196 12 20  [**-********+********]  1 
       495 1  99 TYR H   1  99 TYR HB3 3.000     . 3.700  3.531  3.452  3.610      .  0  0 "[    .    1    .    2]" 1 
       496 1  99 TYR H   1  99 TYR HB2 3.000     . 3.700  2.361  2.103  2.613      .  0  0 "[    .    1    .    2]" 1 
       497 1 104 TYR HA  1 105 LEU H   2.300     . 2.800  2.607  2.399  2.879  0.079 18  0 "[    .    1    .    2]" 1 
       498 1 104 TYR QB  1 105 LEU H   2.900     . 3.600  2.666  1.903  4.015  0.415  6  0 "[    .    1    .    2]" 1 
       499 1 105 LEU H   1 105 LEU QB  2.400     . 3.000  2.301  1.967  3.091  0.091 18  0 "[    .    1    .    2]" 1 
       500 1 105 LEU HA  1 106 GLY H   2.400     . 3.000  2.215  2.025  2.327      .  0  0 "[    .    1    .    2]" 1 
       501 1 107 ILE H   1 107 ILE MD  3.100     . 4.400  4.105  3.784  4.805  0.405  3  0 "[    .    1    .    2]" 1 
       502 1 109 ASN H   1 110 GLY H   2.900     . 3.600  4.411  4.359  4.475  0.875  2 20  [*+*************-****]  1 
       503 1 110 GLY H   1 111 THR H   3.600     . 4.500  4.507  4.467  4.548  0.048  2  0 "[    .    1    .    2]" 1 
       504 1 112 GLN H   1 112 GLN QB  2.300     . 2.900  2.218  2.136  2.333      .  0  0 "[    .    1    .    2]" 1 
       505 1 112 GLN HA  1 113 ILE H   2.300     . 2.900  3.513  3.048  3.567  0.667 12 19 "[****** ****+*****-**]" 1 
       506 2   1 NAG H1  2   1 NAG HN2 2.600     . 3.300  2.533  2.432  2.790      .  0  0 "[    .    1    .    2]" 1 
       507 2   1 NAG H2  2   1 NAG HN2 2.500     . 3.100  2.900  2.720  2.960      .  0  0 "[    .    1    .    2]" 1 
       508 2   1 NAG H3  2   1 NAG HN2 2.500     . 3.100  2.786  2.389  3.154  0.054 18  0 "[    .    1    .    2]" 1 
       509 1  19 SER QB  3   1 NAG H1  3.000     . 4.000  3.687  2.902  4.167  0.167 16  0 "[    .    1    .    2]" 1 
       510 1  19 SER QB  3   1 NAG HN2 3.000     . 4.000  2.201  1.927  2.629      .  0  0 "[    .    1    .    2]" 1 
    stop_

save_


save_distance_constraint_statistics_2
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            2
    _Distance_constraint_stats_list.Constraint_count              62
    _Distance_constraint_stats_list.Viol_count                    969
    _Distance_constraint_stats_list.Viol_total                    123911.648
    _Distance_constraint_stats_list.Viol_max                      14.746
    _Distance_constraint_stats_list.Viol_rms                      4.4321
    _Distance_constraint_stats_list.Viol_average_all_restraints   4.9964
    _Distance_constraint_stats_list.Viol_average_violations_only  6.3938
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       .

    loop_
       _Distance_constraint_stats_per_res.Atom_entity_assembly_ID
       _Distance_constraint_stats_per_res.Atom_comp_index_ID
       _Distance_constraint_stats_per_res.Atom_comp_ID
       _Distance_constraint_stats_per_res.Total_violation
       _Distance_constraint_stats_per_res.Max_violation
       _Distance_constraint_stats_per_res.Max_violation_model_number
       _Distance_constraint_stats_per_res.Over_cutoff_viol_count
       _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model

       1  18 ALA 308.036  4.633  7 20  [**-***+*************]  
       1  20 PHE 283.847  4.636  7 20  [**-***+*************]  
       1  22 CYS 359.124  6.166  7 20  [**-***+*************]  
       1  24 TYR 179.138  4.991  6 20  [***-*+**************]  
       1  33 VAL   0.582  0.108  2  0 "[    .    1    .    2]" 
       1  34 ARG 278.282  4.867 15 20  [***-**********+*****]  
       1  35 VAL   0.295  0.051  8  0 "[    .    1    .    2]" 
       1  36 THR 227.746  4.081  7 20  [-*****+*************]  
       1  37 VAL   0.348  0.083  1  0 "[    .    1    .    2]" 
       1  38 LEU 261.722  4.661 20 20  [**********-********+]  
       1  39 ARG   0.032  0.017 16  0 "[    .    1    .    2]" 
       1  40 GLN 205.416  6.228  5 20  [****+*****-*********]  
       1  41 ALA   0.444  0.089  1  0 "[    .    1    .    2]" 
       1  44 GLN   0.444  0.089  1  0 "[    .    1    .    2]" 
       1  46 THR   0.032  0.017 16  0 "[    .    1    .    2]" 
       1  48 VAL   0.331  0.083  1  0 "[    .    1    .    2]" 
       1  49 CYS   0.017  0.017 15  0 "[    .    1    .    2]" 
       1  51 ALA   0.295  0.051  8  0 "[    .    1    .    2]" 
       1  53 TYR   0.582  0.108  2  0 "[    .    1    .    2]" 
       1  68 THR 416.500 11.988 15 20  [******-*******+*****]  
       1  70 THR 865.510 12.217 12 20  [******-****+********]  
       1  74 ASN 179.138  4.991  6 20  [***-*+**************]  
       1  76 VAL 359.124  6.166  7 20  [**-***+*************]  
       1  77 ASN 865.510 12.217 12 20  [******-****+********]  
       1  78 LEU 283.847  4.636  7 20  [**-***+*************]  
       1  79 THR 416.500 11.988 15 20  [******-*******+*****]  
       1  80 ILE 308.036  4.633  7 20  [**-***+*************]  
       1  89 GLY 981.362 14.746  9 20  [******-*+***********]  
       1  90 LEU 205.416  6.228  5 20  [****+*****-*********]  
       1  91 TYR 886.966 12.052  7 20  [******+***-*********]  
       1  92 ILE 261.722  4.661 20 20  [**********-********+]  
       1  94 LYS 227.746  4.081  7 20  [-*****+*************]  
       1  95 VAL 940.235 13.489  1 20  [+**************-****]  
       1  96 GLU 278.282  4.867 15 20  [***-**********+*****]  
       1 106 GLY 940.235 13.489  1 20  [+**************-****]  
       1 111 THR 886.966 12.052  7 20  [******+***-*********]  
       1 113 ILE 981.362 14.746  9 20  [******-*+***********]  
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

        1 1 95 VAL N 1 106 GLY O 3.000 2.600 3.400 15.410 15.035 15.748 12.348 12 20  [********-**+********]  2 
        2 1 95 VAL H 1 106 GLY O 2.000     . 2.400 15.443 15.039 15.889 13.489  1 20  [+*******-***********]  2 
        3 1 95 VAL O 1 106 GLY N 3.000 2.600 3.400 14.038 13.812 14.286 10.886 12 20  [***********+***-****]  2 
        4 1 95 VAL O 1 106 GLY H 2.000     . 2.400 13.721 13.419 13.962 11.562 19 20  [***************-**+*]  2 
        5 1 91 TYR N 1 111 THR O 3.000 2.600 3.400 14.235 14.050 14.579 11.179  7 20  [******+**********-**]  2 
        6 1 91 TYR H 1 111 THR O 2.000     . 2.400 14.046 13.846 14.452 12.052  7 20  [******+******-******]  2 
        7 1 91 TYR O 1 111 THR N 3.000 2.600 3.400 13.949 13.746 14.203 10.803 17 20  [**********-*****+***]  2 
        8 1 91 TYR O 1 111 THR H 2.000     . 2.400 13.719 13.477 13.981 11.581 17 20  [**-*************+***]  2 
        9 1 89 GLY N 1 113 ILE O 3.000 2.600 3.400 16.030 15.402 16.489 13.089  9 20  [******-*+***********]  2 
       10 1 89 GLY H 1 113 ILE O 2.000     . 2.400 16.751 16.228 17.146 14.746  9 20  [******-*+***********]  2 
       11 1 89 GLY O 1 113 ILE N 3.000 2.600 3.400 13.626 12.518 14.188 10.788  9 20  [******-*+***********]  2 
       12 1 89 GLY O 1 113 ILE H 2.000     . 2.400 14.260 13.042 14.793 12.393  9 20  [******-*+***********]  2 
       13 1 34 ARG N 1  96 GLU O 3.000 2.600 3.400  6.325  5.529  6.635  3.235  5 20  [***-+***************]  2 
       14 1 34 ARG H 1  96 GLU O 2.000     . 2.400  6.883  6.057  7.267  4.867 15 20  [***-**********+*****]  2 
       15 1 34 ARG O 1  96 GLU N 3.000 2.600 3.400  6.240  5.563  6.562  3.162  7 20  [***-**+*************]  2 
       16 1 34 ARG O 1  96 GLU H 2.000     . 2.400  6.066  5.256  6.473  4.073 15 20  [***-**********+*****]  2 
       17 1 36 THR N 1  94 LYS O 3.000 2.600 3.400  5.877  5.448  6.225  2.825  7 20  [-*****+*************]  2 
       18 1 36 THR H 1  94 LYS O 2.000     . 2.400  5.517  5.011  5.876  3.476  7 20  [-*****+*************]  2 
       19 1 36 THR O 1  94 LYS N 3.000 2.600 3.400  5.898  5.540  6.344  2.944  7 20  [-*****+*************]  2 
       20 1 36 THR O 1  94 LYS H 2.000     . 2.400  5.696  5.382  6.481  4.081  7 20  [**-***+*************]  2 
       21 1 38 LEU N 1  92 ILE O 3.000 2.600 3.400  6.132  5.619  6.586  3.186 20 20  [**********-********+]  2 
       22 1 38 LEU H 1  92 ILE O 2.000     . 2.400  5.824  5.317  6.288  3.888 20 20  [**********-********+]  2 
       23 1 38 LEU O 1  92 ILE N 3.000 2.600 3.400  6.345  5.873  6.795  3.395  5 20  [****+*****-*********]  2 
       24 1 38 LEU O 1  92 ILE H 2.000     . 2.400  6.385  5.895  7.061  4.661 20 20  [-******************+]  2 
       25 1 40 GLN N 1  90 LEU O 3.000 2.600 3.400  8.247  7.407  9.190  5.790  5 20  [****+*****-*********]  2 
       26 1 40 GLN H 1  90 LEU O 2.000     . 2.400  7.824  7.075  8.628  6.228  5 20  [****+*****-*********]  2 
       27 1 33 VAL O 1  53 TYR N 3.000 2.600 3.400  3.236  2.841  3.431  0.031  2  0 "[    .    1    .    2]" 2 
       28 1 33 VAL O 1  53 TYR H 2.000     . 2.400  2.321  1.901  2.508  0.108  2  0 "[    .    1    .    2]" 2 
       29 1 35 VAL N 1  51 ALA O 3.000 2.600 3.400  3.145  2.618  3.390      .  0  0 "[    .    1    .    2]" 2 
       30 1 35 VAL H 1  51 ALA O 2.000     . 2.400  2.201  1.641  2.451  0.051  8  0 "[    .    1    .    2]" 2 
       31 1 35 VAL O 1  51 ALA N 3.000 2.600 3.400  3.203  2.865  3.379      .  0  0 "[    .    1    .    2]" 2 
       32 1 35 VAL O 1  51 ALA H 2.000     . 2.400  2.264  1.951  2.448  0.048  2  0 "[    .    1    .    2]" 2 
       33 1 37 VAL N 1  49 CYS O 3.000 2.600 3.400  2.870  2.583  3.112  0.017 15  0 "[    .    1    .    2]" 2 
       34 1 37 VAL H 1  49 CYS O 2.000     . 2.400  1.924  1.610  2.194      .  0  0 "[    .    1    .    2]" 2 
       35 1 37 VAL O 1  48 VAL N 3.000 2.600 3.400  3.113  2.820  3.338      .  0  0 "[    .    1    .    2]" 2 
       36 1 37 VAL O 1  48 VAL H 2.000     . 2.400  2.332  2.018  2.483  0.083  1  0 "[    .    1    .    2]" 2 
       37 1 39 ARG N 1  46 THR O 3.000 2.600 3.400  3.075  2.590  3.304  0.010 13  0 "[    .    1    .    2]" 2 
       38 1 39 ARG H 1  46 THR O 2.000     . 2.400  2.108  1.637  2.326      .  0  0 "[    .    1    .    2]" 2 
       39 1 39 ARG O 1  46 THR N 3.000 2.600 3.400  3.103  2.712  3.318      .  0  0 "[    .    1    .    2]" 2 
       40 1 39 ARG O 1  46 THR H 2.000     . 2.400  2.181  1.768  2.417  0.017 16  0 "[    .    1    .    2]" 2 
       41 1 41 ALA N 1  44 GLN O 3.000 2.600 3.400  2.908  2.580  3.169  0.020  2  0 "[    .    1    .    2]" 2 
       42 1 41 ALA H 1  44 GLN O 2.000     . 2.400  2.222  1.690  2.489  0.089  1  0 "[    .    1    .    2]" 2 
       43 1 24 TYR N 1  74 ASN O 3.000 2.600 3.400  7.841  7.572  8.306  4.906  6 20  [***-*+**************]  2 
       44 1 24 TYR H 1  74 ASN O 2.000     . 2.400  6.916  6.609  7.391  4.991  6 20  [***-*+**************]  2 
       45 1 22 CYS O 1  76 VAL N 3.000 2.600 3.400  7.669  7.085  8.169  4.769  7 20  [**-***+*************]  2 
       46 1 22 CYS O 1  76 VAL H 2.000     . 2.400  8.075  7.456  8.566  6.166  7 20  [******+*********-***]  2 
       47 1 22 CYS N 1  76 VAL O 3.000 2.600 3.400  6.864  6.510  7.514  4.114  7 20  [**-***+*************]  2 
       48 1 22 CYS H 1  76 VAL O 2.000     . 2.400  6.948  6.395  7.399  4.999  7 20  [**-***+*************]  2 
       49 1 20 PHE O 1  78 LEU N 3.000 2.600 3.400  6.604  6.307  7.122  3.722  7 20  [**-***+*************]  2 
       50 1 20 PHE O 1  78 LEU H 2.000     . 2.400  6.557  6.244  7.036  4.636  7 20  [**-***+*************]  2 
       51 1 20 PHE N 1  78 LEU O 3.000 2.600 3.400  6.512  6.231  6.958  3.558  7 20  [**-***+*************]  2 
       52 1 20 PHE H 1  78 LEU O 2.000     . 2.400  6.119  5.775  6.668  4.268  7 20  [*****-+*************]  2 
       53 1 18 ALA O 1  80 ILE N 3.000 2.600 3.400  6.774  6.391  7.113  3.713 18 20  [**-**************+**]  2 
       54 1 18 ALA O 1  80 ILE H 2.000     . 2.400  6.718  6.233  6.998  4.598 18 20  [**-**************+**]  2 
       55 1 18 ALA N 1  80 ILE O 3.000 2.600 3.400  6.779  6.486  7.052  3.652 18 20  [**-**************+**]  2 
       56 1 18 ALA H 1  80 ILE O 2.000     . 2.400  6.732  6.396  7.033  4.633  7 20  [**-***+*************]  2 
       57 1 70 THR N 1  77 ASN O 3.000 2.600 3.400 13.517 12.970 13.911 10.511 14 20  [******-******+******]  2 
       58 1 70 THR H 1  77 ASN O 2.000     . 2.400 13.519 12.611 13.927 11.527  4 20  [***+**-*************]  2 
       59 1 70 THR O 1  77 ASN N 3.000 2.600 3.400 13.902 12.848 14.631 11.231  2 20  [*+****-*************]  2 
       60 1 70 THR O 1  77 ASN H 2.000     . 2.400 13.936 12.978 14.617 12.217 12 20  [******-****+********]  2 
       61 1 68 THR N 1  79 THR O 3.000 2.600 3.400 13.119 12.254 13.830 10.430 15 20  [******-*******+*****]  2 
       62 1 68 THR H 1  79 THR O 2.000     . 2.400 13.506 12.360 14.388 11.988 15 20  [*******-******+*****]  2 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Thursday, March 28, 2024 9:41:27 AM GMT (wattos1)