NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
381788 1j7r cing recoord 4-filtered-FRED Wattos check violation distance


data_1j7r


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              741
    _Distance_constraint_stats_list.Viol_count                    330
    _Distance_constraint_stats_list.Viol_total                    109.763
    _Distance_constraint_stats_list.Viol_max                      1.769
    _Distance_constraint_stats_list.Viol_rms                      0.3175
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1481
    _Distance_constraint_stats_list.Viol_average_violations_only  0.3326
    _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  8 LEU  4.458 1.444 1 1  [+]  
       1  9 GLY  4.565 1.444 1 1  [+]  
       1 10 PRO  0.590 0.363 1 0 "[ ]" 
       1 11 GLU  2.183 0.421 1 0 "[ ]" 
       1 12 GLU  0.886 0.470 1 0 "[ ]" 
       1 13 LYS  3.583 1.160 1 1  [+]  
       1 14 ASP  1.757 0.421 1 0 "[ ]" 
       1 15 GLU  2.480 0.869 1 1  [+]  
       1 16 CYS  3.637 1.188 1 1  [+]  
       1 17 MET  6.207 1.457 1 1  [+]  
       1 18 LYS  1.793 1.119 1 1  [+]  
       1 19 ILE  4.200 0.779 1 1  [+]  
       1 20 PHE 13.976 1.686 1 1  [+]  
       1 21 ASP  3.258 1.119 1 1  [+]  
       1 22 ILE  1.276 0.311 1 0 "[ ]" 
       1 23 PHE  8.873 1.658 1 1  [+]  
       1 24 ASP  3.253 1.196 1 1  [+]  
       1 25 ARG  1.742 0.735 1 1  [+]  
       1 26 ASN  1.301 0.915 1 1  [+]  
       1 27 ALA  0.592 0.396 1 0 "[ ]" 
       1 28 GLU  3.367 0.915 1 1  [+]  
       1 29 ASN  2.299 0.498 1 0 "[ ]" 
       1 30 ILE  1.624 0.849 1 1  [+]  
       1 31 ALA  3.112 1.176 1 1  [+]  
       1 32 PRO  0.462 0.170 1 0 "[ ]" 
       1 33 VAL  2.447 1.303 1 1  [+]  
       1 34 SER  0.722 0.446 1 0 "[ ]" 
       1 35 ASP  3.707 1.055 1 1  [+]  
       1 36 THR  3.713 1.055 1 1  [+]  
       1 37 MET  1.257 0.512 1 1  [+]  
       1 38 ASP  2.406 1.388 1 1  [+]  
       1 39 MET  1.450 0.720 1 1  [+]  
       1 40 LEU  5.977 1.596 1 1  [+]  
       1 41 THR  1.756 1.676 1 1  [+]  
       1 42 LYS  1.088 0.416 1 0 "[ ]" 
       1 43 LEU  2.282 0.735 1 1  [+]  
       1 44 GLY  0.922 0.416 1 0 "[ ]" 
       1 45 GLN  0.065 0.065 1 0 "[ ]" 
       1 46 THR  6.471 1.568 1 1  [+]  
       1 47 TYR 16.598 1.769 1 1  [+]  
       1 48 THR  0.057 0.049 1 0 "[ ]" 
       1 51 GLU  0.035 0.035 1 0 "[ ]" 
       1 52 THR  3.331 1.159 1 1  [+]  
       1 53 GLU  0.172 0.080 1 0 "[ ]" 
       1 54 ALA  0.399 0.190 1 0 "[ ]" 
       1 55 ILE  6.490 1.289 1 1  [+]  
       1 56 MET  2.978 0.890 1 1  [+]  
       1 57 LYS  0.327 0.159 1 0 "[ ]" 
       1 58 GLU  0.330 0.212 1 0 "[ ]" 
       1 59 ALA  2.329 0.849 1 1  [+]  
       1 60 ARG  1.028 0.515 1 1  [+]  
       1 61 GLY  3.438 1.374 1 1  [+]  
       1 62 PRO  0.000 0.000 . 0 "[ ]" 
       1 63 LYS  0.163 0.151 1 0 "[ ]" 
       1 64 GLY  1.609 1.374 1 1  [+]  
       1 65 ASP  0.074 0.074 1 0 "[ ]" 
       1 66 LYS  0.000 0.000 . 0 "[ ]" 
       1 67 LYS  0.306 0.121 1 0 "[ ]" 
       1 68 ASN  2.364 0.849 1 1  [+]  
       1 69 ILE  3.166 0.957 1 1  [+]  
       1 70 GLY  2.387 0.540 1 1  [+]  
       1 71 PRO  2.025 0.787 1 1  [+]  
       1 72 GLU  0.983 0.756 1 1  [+]  
       1 73 GLU  1.502 0.597 1 1  [+]  
       1 74 TRP 10.927 1.686 1 1  [+]  
       1 75 LEU  8.919 1.457 1 1  [+]  
       1 76 THR  0.449 0.213 1 0 "[ ]" 
       1 77 LEU  0.997 0.231 1 0 "[ ]" 
       1 78 CYS  0.303 0.230 1 0 "[ ]" 
       1 79 SER  1.500 0.969 1 1  [+]  
       1 80 LYS  0.782 0.347 1 0 "[ ]" 
       1 81 TRP  6.200 1.769 1 1  [+]  
       1 82 VAL  1.708 1.062 1 1  [+]  
    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 60 ARG H   1 61 GLY H     5.000  3.700  5.000  3.686  3.686  3.686 0.014 1 0 "[ ]" 1 
         2 1 63 LYS H   1 64 GLY H     2.900      .  2.900  1.948  1.948  1.948     . 0 0 "[ ]" 1 
         3 1 64 GLY H   1 66 LYS H     5.000  3.700  5.000  4.652  4.652  4.652     . 0 0 "[ ]" 1 
         4 1 64 GLY H   1 65 ASP H     3.700  2.900  3.700  3.009  3.009  3.009     . 0 0 "[ ]" 1 
         5 1 63 LYS HA  1 64 GLY H     3.700  2.900  3.700  3.485  3.485  3.485     . 0 0 "[ ]" 1 
         6 1 61 GLY QA  1 64 GLY H     5.000  3.700  5.000  3.620  3.620  3.620 0.080 1 0 "[ ]" 1 
         7 1 63 LYS HB3 1 64 GLY H     3.700  2.900  3.700  2.896  2.896  2.896 0.004 1 0 "[ ]" 1 
         8 1 63 LYS HB2 1 64 GLY H     3.700  2.900  3.700  3.851  3.851  3.851 0.151 1 0 "[ ]" 1 
         9 1 43 LEU H   1 44 GLY H     2.900      .  2.900  2.331  2.331  2.331     . 0 0 "[ ]" 1 
        10 1 44 GLY H   1 45 GLN H     2.900      .  2.900  2.541  2.541  2.541     . 0 0 "[ ]" 1 
        11 1 43 LEU HA  1 44 GLY H     3.700  2.900  3.700  3.482  3.482  3.482     . 0 0 "[ ]" 1 
        12 1 42 LYS HA  1 44 GLY H     3.700  2.900  3.700  3.874  3.874  3.874 0.174 1 0 "[ ]" 1 
        13 1 44 GLY H   1 44 GLY HA3   2.900      .  2.900  2.816  2.816  2.816     . 0 0 "[ ]" 1 
        14 1 44 GLY H   1 44 GLY HA2   3.000      .  3.000  2.989  2.989  2.989     . 0 0 "[ ]" 1 
        15 1 43 LEU QB  1 44 GLY H     3.700  2.900  3.700  2.771  2.771  2.771 0.129 1 0 "[ ]" 1 
        16 1 43 LEU HG  1 44 GLY H     5.000  3.700  5.000  3.825  3.825  3.825     . 0 0 "[ ]" 1 
        17 1 42 LYS QG  1 44 GLY H     5.000  3.700  5.000  5.416  5.416  5.416 0.416 1 0 "[ ]" 1 
        18 1 43 LEU QD  1 44 GLY H     5.000  3.700  5.000  3.764  3.764  3.764     . 0 0 "[ ]" 1 
        19 1 68 ASN HB2 1 70 GLY H     5.500  3.700  5.500  4.344  4.344  4.344     . 0 0 "[ ]" 1 
        20 1 68 ASN HB3 1 70 GLY H     5.500  3.700  5.500  5.592  5.592  5.592 0.092 1 0 "[ ]" 1 
        21 1 59 ALA H   1 60 ARG H     3.700  2.900  3.700  3.444  3.444  3.444     . 0 0 "[ ]" 1 
        22 1 60 ARG H   1 61 GLY QA    5.000  3.700  5.000  5.188  5.188  5.188 0.188 1 0 "[ ]" 1 
        23 1 60 ARG H   1 60 ARG HA    3.700  2.900  3.700  2.878  2.878  2.878 0.022 1 0 "[ ]" 1 
        24 1 59 ALA HA  1 60 ARG H     3.700  2.900  3.700  3.559  3.559  3.559     . 0 0 "[ ]" 1 
        25 1 60 ARG H   1 60 ARG QD    5.000  3.700  5.000  4.115  4.115  4.115     . 0 0 "[ ]" 1 
        26 1 59 ALA MB  1 60 ARG H     2.900      .  2.900  2.109  2.109  2.109     . 0 0 "[ ]" 1 
        27 1 60 ARG H   1 60 ARG HB2   2.900      .  2.900  2.503  2.503  2.503     . 0 0 "[ ]" 1 
        28 1 60 ARG H   1 60 ARG HB3   2.900      .  2.900  2.875  2.875  2.875     . 0 0 "[ ]" 1 
        29 1 60 ARG H   1 60 ARG QG    3.700  2.900  3.700  4.215  4.215  4.215 0.515 1 1  [+]  1 
        30 1 29 ASN HB2 1 29 ASN HD22  5.000  3.700  5.000  3.697  3.697  3.697 0.003 1 0 "[ ]" 1 
        31 1 29 ASN HB3 1 29 ASN HD22  5.000  3.700  5.000  4.110  4.110  4.110     . 0 0 "[ ]" 1 
        32 1 29 ASN HB2 1 29 ASN HD21  5.000  2.900  5.000  2.897  2.897  2.897 0.003 1 0 "[ ]" 1 
        33 1 29 ASN HB3 1 29 ASN HD21  5.000  2.900  5.000  3.642  3.642  3.642     . 0 0 "[ ]" 1 
        34 1 29 ASN H   1 30 ILE H     2.900      .  2.900  2.942  2.942  2.942 0.042 1 0 "[ ]" 1 
        35 1 28 GLU H   1 30 ILE H     5.000  3.700  5.000  4.567  4.567  4.567     . 0 0 "[ ]" 1 
        36 1 30 ILE H   1 31 ALA H     5.000  3.700  5.000  3.825  3.825  3.825     . 0 0 "[ ]" 1 
        37 1 30 ILE H   1 30 ILE HA    3.000      .  3.000  2.981  2.981  2.981     . 0 0 "[ ]" 1 
        38 1 29 ASN HA  1 30 ILE H     3.700  2.900  3.700  2.898  2.898  2.898 0.002 1 0 "[ ]" 1 
        39 1 29 ASN HB2 1 30 ILE H     5.000  3.700  5.000  4.195  4.195  4.195     . 0 0 "[ ]" 1 
        40 1 29 ASN HB3 1 30 ILE H     5.000  3.700  5.000  4.462  4.462  4.462     . 0 0 "[ ]" 1 
        41 1  8 LEU HA  1  9 GLY H     2.900      .  2.900  2.353  2.353  2.353     . 0 0 "[ ]" 1 
        42 1  9 GLY H   1 10 PRO QD    5.000  3.700  5.000  4.416  4.416  4.416     . 0 0 "[ ]" 1 
        43 1  8 LEU HG  1  9 GLY H     3.700  2.900  3.700  3.854  3.854  3.854 0.154 1 0 "[ ]" 1 
        44 1  8 LEU QB  1  9 GLY H     2.900      .  2.900  3.351  3.351  3.351 0.451 1 0 "[ ]" 1 
        45 1  8 LEU QD  1  9 GLY H     3.700  2.900  3.700  1.456  1.456  1.456 1.444 1 1  [+]  1 
        46 1 78 CYS H   1 79 SER H     3.000  2.600  3.000  3.051  3.051  3.051 0.051 1 0 "[ ]" 1 
        47 1 79 SER H   1 81 TRP H     4.400  4.000  4.400  4.423  4.423  4.423 0.023 1 0 "[ ]" 1 
        48 1 79 SER H   1 80 LYS H     3.000  2.600  3.000  2.748  2.748  2.748     . 0 0 "[ ]" 1 
        49 1 78 CYS HA  1 79 SER H     3.700  3.300  3.700  3.623  3.623  3.623     . 0 0 "[ ]" 1 
        50 1 76 THR HA  1 79 SER H     3.600  3.200  3.600  3.199  3.199  3.199 0.001 1 0 "[ ]" 1 
        51 1 76 THR HB  1 79 SER H     5.000  3.700  5.000  5.213  5.213  5.213 0.213 1 0 "[ ]" 1 
        52 1 77 LEU HA  1 79 SER H     4.600  4.200  4.600  4.583  4.583  4.583     . 0 0 "[ ]" 1 
        53 1 78 CYS HB3 1 79 SER H     5.000  3.700  5.000  3.470  3.470  3.470 0.230 1 0 "[ ]" 1 
        54 1 78 CYS HB2 1 79 SER H     3.700  2.900  3.700  2.893  2.893  2.893 0.007 1 0 "[ ]" 1 
        55 1 33 VAL H   1 34 SER H     3.000  2.600  3.000  3.082  3.082  3.082 0.082 1 0 "[ ]" 1 
        56 1 34 SER H   1 35 ASP H     3.000  2.600  3.000  2.886  2.886  2.886     . 0 0 "[ ]" 1 
        57 1 32 PRO HA  1 34 SER H     5.000  3.700  5.000  4.912  4.912  4.912     . 0 0 "[ ]" 1 
        58 1 34 SER H   1 34 SER HA    2.900      .  2.900  2.811  2.811  2.811     . 0 0 "[ ]" 1 
        59 1 34 SER H   1 34 SER QB    3.700  2.900  3.700  2.454  2.454  2.454 0.446 1 0 "[ ]" 1 
        60 1 33 VAL HA  1 34 SER H     3.700  3.300  3.700  3.588  3.588  3.588     . 0 0 "[ ]" 1 
        61 1 33 VAL HB  1 34 SER H     3.700  2.900  3.700  3.024  3.024  3.024     . 0 0 "[ ]" 1 
        62 1 33 VAL QG  1 34 SER H     2.900      .  2.900  1.996  1.996  1.996     . 0 0 "[ ]" 1 
        63 1 32 PRO HB3 1 34 SER H     5.000  3.700  5.000  4.634  4.634  4.634     . 0 0 "[ ]" 1 
        64 1 32 PRO HB2 1 34 SER H     3.700  2.900  3.700  2.897  2.897  2.897 0.003 1 0 "[ ]" 1 
        65 1 37 MET H   1 38 ASP H     3.000  2.600  3.000  2.824  2.824  2.824     . 0 0 "[ ]" 1 
        66 1 36 THR H   1 37 MET H     3.000  2.600  3.000  3.011  3.011  3.011 0.011 1 0 "[ ]" 1 
        67 1 36 THR HA  1 37 MET H     3.700  3.300  3.700  3.532  3.532  3.532     . 0 0 "[ ]" 1 
        68 1 35 ASP HA  1 37 MET H     4.600  4.200  4.600  4.204  4.204  4.204     . 0 0 "[ ]" 1 
        69 1 37 MET H   1 37 MET HA    3.700  2.900  3.700  2.905  2.905  2.905     . 0 0 "[ ]" 1 
        70 1 36 THR HB  1 37 MET H     3.700  2.900  3.700  2.898  2.898  2.898 0.002 1 0 "[ ]" 1 
        71 1 34 SER HA  1 37 MET H     3.600  3.200  3.600  3.192  3.192  3.192 0.008 1 0 "[ ]" 1 
        72 1 33 VAL HA  1 37 MET H     5.000  3.700  5.000  4.257  4.257  4.257     . 0 0 "[ ]" 1 
        73 1 37 MET H   1 37 MET HG3   3.700  2.900  3.700  3.719  3.719  3.719 0.019 1 0 "[ ]" 1 
        74 1 37 MET H   1 37 MET HG2   2.900      .  2.900  2.181  2.181  2.181     . 0 0 "[ ]" 1 
        75 1 37 MET H   1 37 MET HB3   3.700  2.900  3.700  3.717  3.717  3.717 0.017 1 0 "[ ]" 1 
        76 1 37 MET H   1 37 MET HB2   2.900      .  2.900  2.739  2.739  2.739     . 0 0 "[ ]" 1 
        77 1 33 VAL QG  1 37 MET H     5.000  3.700  5.000  4.677  4.677  4.677     . 0 0 "[ ]" 1 
        78 1 36 THR HG1 1 37 MET H     5.000  3.700  5.000  3.736  3.736  3.736     . 0 0 "[ ]" 1 
        79 1 81 TRP H   1 82 VAL H     3.000  2.600  3.000  2.643  2.643  2.643     . 0 0 "[ ]" 1 
        80 1 81 TRP H   1 81 TRP HD1   3.700  2.900  3.700  3.056  3.056  3.056     . 0 0 "[ ]" 1 
        81 1 80 LYS H   1 81 TRP H     3.000  2.600  3.000  2.654  2.654  2.654     . 0 0 "[ ]" 1 
        82 1 81 TRP H   1 81 TRP HA    3.700  2.900  3.700  2.936  2.936  2.936     . 0 0 "[ ]" 1 
        83 1 80 LYS HA  1 81 TRP H     3.700  3.300  3.700  3.570  3.570  3.570     . 0 0 "[ ]" 1 
        84 1 79 SER HA  1 81 TRP H     4.600  4.200  4.600  4.607  4.607  4.607 0.007 1 0 "[ ]" 1 
        85 1 78 CYS HA  1 81 TRP H     3.600  3.200  3.600  3.506  3.506  3.506     . 0 0 "[ ]" 1 
        86 1 81 TRP H   1 81 TRP HB2   2.900      .  2.900  2.197  2.197  2.197     . 0 0 "[ ]" 1 
        87 1 81 TRP H   1 81 TRP HB3   3.700  2.900  3.700  3.463  3.463  3.463     . 0 0 "[ ]" 1 
        88 1 45 GLN H   1 46 THR H     3.700  2.900  3.700  2.900  2.900  2.900     . 0 0 "[ ]" 1 
        89 1 46 THR H   1 47 TYR QE    5.000  3.700  5.000  6.157  6.157  6.157 1.157 1 1  [+]  1 
        90 1 46 THR H   1 47 TYR QD    5.000  3.700  5.000  6.009  6.009  6.009 1.009 1 1  [+]  1 
        91 1 46 THR H   1 46 THR HA    2.900      .  2.900  2.941  2.941  2.941 0.041 1 0 "[ ]" 1 
        92 1 46 THR H   1 46 THR HB    3.700  2.900  3.700  3.691  3.691  3.691     . 0 0 "[ ]" 1 
        93 1 46 THR H   1 46 THR HG1   3.700  2.900  3.700  2.544  2.544  2.544 0.356 1 0 "[ ]" 1 
        94 1 68 ASN HB2 1 68 ASN QD    3.700  2.900  3.700  2.679  2.679  2.679 0.221 1 0 "[ ]" 1 
        95 1 26 ASN H   1 28 GLU H     5.000  3.700  5.000  3.690  3.690  3.690 0.010 1 0 "[ ]" 1 
        96 1 26 ASN H   1 27 ALA H     2.900      .  2.900  2.598  2.598  2.598     . 0 0 "[ ]" 1 
        97 1 25 ARG H   1 26 ASN H     2.900      .  2.900  2.955  2.955  2.955 0.055 1 0 "[ ]" 1 
        98 1 24 ASP HA  1 26 ASN H     5.000  3.700  5.000  4.438  4.438  4.438     . 0 0 "[ ]" 1 
        99 1 26 ASN H   1 26 ASN HA    3.000      .  3.000  2.603  2.603  2.603     . 0 0 "[ ]" 1 
       100 1 26 ASN H   1 27 ALA HA    5.000  3.700  5.000  3.823  3.823  3.823     . 0 0 "[ ]" 1 
       101 1 25 ARG HA  1 26 ASN H     3.700  2.900  3.700  3.514  3.514  3.514     . 0 0 "[ ]" 1 
       102 1 26 ASN H   1 26 ASN QB    3.700  3.700  3.700  3.578  3.578  3.578 0.122 1 0 "[ ]" 1 
       103 1 25 ARG QB  1 26 ASN H     3.700  2.900  3.700  2.701  2.701  2.701 0.199 1 0 "[ ]" 1 
       104 1 25 ARG QG  1 26 ASN H     5.000  3.700  5.000  3.826  3.826  3.826     . 0 0 "[ ]" 1 
       105 1 26 ASN H   1 27 ALA MB    5.000  3.700  5.000  4.667  4.667  4.667     . 0 0 "[ ]" 1 
       106 1 63 LYS H   1 65 ASP H     5.000  3.700  5.000  4.415  4.415  4.415     . 0 0 "[ ]" 1 
       107 1 63 LYS H   1 63 LYS HA    3.700  2.900  3.700  3.051  3.051  3.051     . 0 0 "[ ]" 1 
       108 1 63 LYS H   1 63 LYS HB3   3.700  2.900  3.700  2.895  2.895  2.895 0.005 1 0 "[ ]" 1 
       109 1 63 LYS H   1 63 LYS HB2   3.700  2.900  3.700  2.896  2.896  2.896 0.004 1 0 "[ ]" 1 
       110 1 20 PHE H   1 21 ASP H     3.000  2.600  3.000  3.009  3.009  3.009 0.009 1 0 "[ ]" 1 
       111 1 21 ASP H   1 22 ILE H     3.000  2.600  3.000  2.593  2.593  2.593 0.007 1 0 "[ ]" 1 
       112 1 20 PHE QD  1 21 ASP H     3.700  2.900  3.700  4.519  4.519  4.519 0.819 1 1  [+]  1 
       113 1 21 ASP H   1 21 ASP HA    3.700  2.900  3.700  2.959  2.959  2.959     . 0 0 "[ ]" 1 
       114 1 20 PHE HA  1 21 ASP H     3.700  3.300  3.700  3.477  3.477  3.477     . 0 0 "[ ]" 1 
       115 1 21 ASP H   1 21 ASP QB    2.900      .  2.900  2.299  2.299  2.299     . 0 0 "[ ]" 1 
       116 1 51 GLU H   1 52 THR H     3.000  2.600  3.000  3.035  3.035  3.035 0.035 1 0 "[ ]" 1 
       117 1 52 THR H   1 53 GLU H     3.000  2.600  3.000  2.990  2.990  2.990     . 0 0 "[ ]" 1 
       118 1 52 THR H   1 54 ALA H     4.400  4.000  4.400  4.420  4.420  4.420 0.020 1 0 "[ ]" 1 
       119 1 52 THR H   1 52 THR HB    3.700  2.900  3.700  3.075  3.075  3.075     . 0 0 "[ ]" 1 
       120 1 52 THR H   1 52 THR HA    2.900      .  2.900  2.771  2.771  2.771     . 0 0 "[ ]" 1 
       121 1 52 THR H   1 52 THR HG1   5.000  3.700  5.000  2.541  2.541  2.541 1.159 1 1  [+]  1 
       122 1 55 ILE H   1 56 MET H     3.000  2.600  3.000  3.046  3.046  3.046 0.046 1 0 "[ ]" 1 
       123 1 56 MET H   1 57 LYS H     3.000  2.600  3.000  2.769  2.769  2.769     . 0 0 "[ ]" 1 
       124 1 56 MET H   1 56 MET HA    3.700  2.900  3.700  2.898  2.898  2.898 0.002 1 0 "[ ]" 1 
       125 1 54 ALA HA  1 56 MET H     4.600  4.200  4.600  4.546  4.546  4.546     . 0 0 "[ ]" 1 
       126 1 53 GLU HA  1 56 MET H     3.600  3.200  3.600  3.195  3.195  3.195 0.005 1 0 "[ ]" 1 
       127 1 52 THR HA  1 56 MET H     5.000  3.700  5.000  4.062  4.062  4.062     . 0 0 "[ ]" 1 
       128 1 55 ILE HA  1 56 MET H     3.700  3.300  3.700  3.462  3.462  3.462     . 0 0 "[ ]" 1 
       129 1 56 MET H   1 56 MET HB2   2.900      .  2.900  2.503  2.503  2.503     . 0 0 "[ ]" 1 
       130 1 56 MET H   1 56 MET HB3   3.700  2.900  3.700  3.637  3.637  3.637     . 0 0 "[ ]" 1 
       131 1 56 MET H   1 56 MET HG3   2.900      .  2.900  2.166  2.166  2.166     . 0 0 "[ ]" 1 
       132 1 56 MET H   1 56 MET HG2   3.700  2.900  3.700  3.645  3.645  3.645     . 0 0 "[ ]" 1 
       133 1 55 ILE HB  1 56 MET H     2.900      .  2.900  2.084  2.084  2.084     . 0 0 "[ ]" 1 
       134 1 55 ILE MG  1 56 MET H     3.700  2.900  3.700  2.800  2.800  2.800 0.100 1 0 "[ ]" 1 
       135 1 55 ILE QG  1 56 MET H     5.000  3.700  5.000  3.830  3.830  3.830     . 0 0 "[ ]" 1 
       136 1 55 ILE MD  1 56 MET H     5.000  3.700  5.000  4.235  4.235  4.235     . 0 0 "[ ]" 1 
       137 1 72 GLU H   1 74 TRP H     4.400  4.000  4.400  4.386  4.386  4.386     . 0 0 "[ ]" 1 
       138 1 70 GLY H   1 72 GLU H     5.000  3.700  5.000  5.205  5.205  5.205 0.205 1 0 "[ ]" 1 
       139 1 72 GLU H   1 73 GLU H     3.000  2.600  3.000  2.591  2.591  2.591 0.009 1 0 "[ ]" 1 
       140 1 72 GLU H   1 72 GLU HA    3.000      .  3.000  3.011  3.011  3.011 0.011 1 0 "[ ]" 1 
       141 1 16 CYS H   1 17 MET H     3.000  2.600  3.000  3.023  3.023  3.023 0.023 1 0 "[ ]" 1 
       142 1 15 GLU H   1 16 CYS H     3.000  2.600  3.000  2.875  2.875  2.875     . 0 0 "[ ]" 1 
       143 1 14 ASP HA  1 16 CYS H     4.600  4.200  4.600  4.727  4.727  4.727 0.127 1 0 "[ ]" 1 
       144 1 15 GLU HA  1 16 CYS H     3.700  3.300  3.700  3.515  3.515  3.515     . 0 0 "[ ]" 1 
       145 1 16 CYS H   1 16 CYS HA    2.900      .  2.900  2.852  2.852  2.852     . 0 0 "[ ]" 1 
       146 1 16 CYS H   1 16 CYS QB    3.700  3.700  3.700  2.794  2.794  2.794 0.906 1 1  [+]  1 
       147 1 14 ASP QB  1 16 CYS H     5.000  3.700  5.000  4.960  4.960  4.960     . 0 0 "[ ]" 1 
       148 1 15 GLU QG  1 16 CYS H     3.700  2.900  3.700  4.180  4.180  4.180 0.480 1 0 "[ ]" 1 
       149 1 15 GLU QB  1 16 CYS H     2.900      .  2.900  2.377  2.377  2.377     . 0 0 "[ ]" 1 
       150 1 65 ASP H   1 66 LYS H     2.900      .  2.900  2.418  2.418  2.418     . 0 0 "[ ]" 1 
       151 1 65 ASP H   1 65 ASP HA    3.700  2.900  3.700  3.000  3.000  3.000     . 0 0 "[ ]" 1 
       152 1 63 LYS HA  1 65 ASP H     5.000  3.700  5.000  4.526  4.526  4.526     . 0 0 "[ ]" 1 
       153 1 65 ASP H   1 66 LYS HA    5.000  3.700  5.000  4.971  4.971  4.971     . 0 0 "[ ]" 1 
       154 1 64 GLY QA  1 65 ASP H     3.700  2.900  3.700  2.915  2.915  2.915     . 0 0 "[ ]" 1 
       155 1 65 ASP H   1 65 ASP QB    3.700  2.900  3.700  2.826  2.826  2.826 0.074 1 0 "[ ]" 1 
       156 1 31 ALA H   1 69 ILE H     2.900      .  2.900  3.007  3.007  3.007 0.107 1 0 "[ ]" 1 
       157 1 68 ASN HA  1 69 ILE H     2.900      .  2.900  2.406  2.406  2.406     . 0 0 "[ ]" 1 
       158 1 30 ILE HA  1 69 ILE H     5.000  3.700  5.000  4.099  4.099  4.099     . 0 0 "[ ]" 1 
       159 1 32 PRO HA  1 69 ILE H     2.900      .  2.900  2.887  2.887  2.887     . 0 0 "[ ]" 1 
       160 1 68 ASN HB2 1 69 ILE H     2.900      .  2.900  2.937  2.937  2.937 0.037 1 0 "[ ]" 1 
       161 1 68 ASN HB3 1 69 ILE H     2.900      .  2.900  2.693  2.693  2.693     . 0 0 "[ ]" 1 
       162 1 11 GLU H   1 12 GLU H     3.000  2.600  3.000  3.036  3.036  3.036 0.036 1 0 "[ ]" 1 
       163 1  9 GLY QA  1 11 GLU H     5.000  3.700  5.000  3.699  3.699  3.699 0.001 1 0 "[ ]" 1 
       164 1 11 GLU H   1 11 GLU HA    2.900      .  2.900  2.805  2.805  2.805     . 0 0 "[ ]" 1 
       165 1 10 PRO QD  1 11 GLU H     3.700  2.900  3.700  2.927  2.927  2.927     . 0 0 "[ ]" 1 
       166 1 11 GLU H   1 11 GLU HG3   2.900      .  2.900  2.186  2.186  2.186     . 0 0 "[ ]" 1 
       167 1 11 GLU H   1 11 GLU HG2   2.900      .  2.900  3.114  3.114  3.114 0.214 1 0 "[ ]" 1 
       168 1 10 PRO QB  1 11 GLU H     3.700  2.900  3.700  2.673  2.673  2.673 0.227 1 0 "[ ]" 1 
       169 1 11 GLU H   1 11 GLU QB    2.900      .  2.900  2.469  2.469  2.469     . 0 0 "[ ]" 1 
       170 1 10 PRO QG  1 11 GLU H     2.900      .  2.900  3.263  3.263  3.263 0.363 1 0 "[ ]" 1 
       171 1 40 LEU H   1 41 THR H     3.000  2.600  3.000  2.599  2.599  2.599 0.001 1 0 "[ ]" 1 
       172 1 41 THR H   1 42 LYS H     3.000  2.600  3.000  2.641  2.641  2.641     . 0 0 "[ ]" 1 
       173 1 41 THR H   1 43 LEU H     5.000  3.700  5.000  4.102  4.102  4.102     . 0 0 "[ ]" 1 
       174 1 41 THR H   1 41 THR HB    2.900      .  2.900  2.677  2.677  2.677     . 0 0 "[ ]" 1 
       175 1 40 LEU HA  1 41 THR H     3.700  3.300  3.700  3.410  3.410  3.410     . 0 0 "[ ]" 1 
       176 1 41 THR H   1 41 THR HA    2.900      .  2.900  2.974  2.974  2.974 0.074 1 0 "[ ]" 1 
       177 1 41 THR H   1 41 THR HG1   5.000  3.700  5.000  2.024  2.024  2.024 1.676 1 1  [+]  1 
       178 1 40 LEU QD  1 41 THR H     5.000  3.700  5.000  4.198  4.198  4.198     . 0 0 "[ ]" 1 
       179 1 77 LEU H   1 78 CYS H     3.000  2.600  3.000  2.687  2.687  2.687     . 0 0 "[ ]" 1 
       180 1 78 CYS H   1 80 LYS H     4.400  4.000  4.400  4.224  4.224  4.224     . 0 0 "[ ]" 1 
       181 1 77 LEU HA  1 78 CYS H     3.700  3.300  3.700  3.605  3.605  3.605     . 0 0 "[ ]" 1 
       182 1 75 LEU HA  1 78 CYS H     3.600  3.200  3.600  3.200  3.200  3.200     . 0 0 "[ ]" 1 
       183 1 76 THR HA  1 78 CYS H     4.600  4.200  4.600  4.614  4.614  4.614 0.014 1 0 "[ ]" 1 
       184 1 78 CYS H   1 78 CYS HA    2.900      .  2.900  2.834  2.834  2.834     . 0 0 "[ ]" 1 
       185 1 75 LEU QD  1 78 CYS H     5.000  3.700  5.000  4.446  4.446  4.446     . 0 0 "[ ]" 1 
       186 1 35 ASP H   1 36 THR H     3.000  2.600  3.000  2.807  2.807  2.807     . 0 0 "[ ]" 1 
       187 1 36 THR H   1 39 MET H     5.000  3.700  5.000  4.692  4.692  4.692     . 0 0 "[ ]" 1 
       188 1 36 THR H   1 36 THR HA    2.900      .  2.900  2.762  2.762  2.762     . 0 0 "[ ]" 1 
       189 1 35 ASP HA  1 36 THR H     3.700  3.300  3.700  3.646  3.646  3.646     . 0 0 "[ ]" 1 
       190 1 34 SER HA  1 36 THR H     4.600  4.200  4.600  4.686  4.686  4.686 0.086 1 0 "[ ]" 1 
       191 1 36 THR H   1 36 THR HB    2.900      .  2.900  2.764  2.764  2.764     . 0 0 "[ ]" 1 
       192 1 33 VAL HA  1 36 THR H     3.600  3.200  3.600  3.196  3.196  3.196 0.004 1 0 "[ ]" 1 
       193 1 35 ASP QB  1 36 THR H     3.700  3.700  3.700  2.645  2.645  2.645 1.055 1 1  [+]  1 
       194 1 36 THR H   1 36 THR HG1   5.000  3.700  5.000  3.148  3.148  3.148 0.552 1 1  [+]  1 
       195 1 33 VAL QG  1 36 THR H     5.000  3.700  5.000  4.452  4.452  4.452     . 0 0 "[ ]" 1 
       196 1 40 LEU H   1 42 LYS H     4.400  4.000  4.400  4.393  4.393  4.393     . 0 0 "[ ]" 1 
       197 1 37 MET HA  1 40 LEU H     3.600  3.200  3.600  3.681  3.681  3.681 0.081 1 0 "[ ]" 1 
       198 1 40 LEU H   1 40 LEU HA    2.900      .  2.900  2.976  2.976  2.976 0.076 1 0 "[ ]" 1 
       199 1 40 LEU H   1 40 LEU QD    5.000  3.700  5.000  2.637  2.637  2.637 1.063 1 1  [+]  1 
       200 1 68 ASN H   1 69 ILE H     5.000  3.700  5.000  4.374  4.374  4.374     . 0 0 "[ ]" 1 
       201 1 66 LYS H   1 68 ASN H     6.000  3.700  6.000  5.949  5.949  5.949     . 0 0 "[ ]" 1 
       202 1 68 ASN H   1 68 ASN HA    3.700  2.900  3.700  3.003  3.003  3.003     . 0 0 "[ ]" 1 
       203 1 68 ASN H   1 68 ASN HB2   5.000  3.700  5.000  3.317  3.317  3.317 0.383 1 0 "[ ]" 1 
       204 1 68 ASN H   1 68 ASN HB3   3.700  2.900  3.700  4.040  4.040  4.040 0.340 1 0 "[ ]" 1 
       205 1 20 PHE H   1 22 ILE H     4.400  4.000  4.400  4.375  4.375  4.375     . 0 0 "[ ]" 1 
       206 1 21 ASP HA  1 22 ILE H     3.700  3.300  3.700  3.473  3.473  3.473     . 0 0 "[ ]" 1 
       207 1 18 LYS HA  1 22 ILE H     5.000  3.700  5.000  4.389  4.389  4.389     . 0 0 "[ ]" 1 
       208 1 22 ILE H   1 22 ILE HA    2.900      .  2.900  3.036  3.036  3.036 0.136 1 0 "[ ]" 1 
       209 1 20 PHE HA  1 22 ILE H     4.600  4.200  4.600  4.374  4.374  4.374     . 0 0 "[ ]" 1 
       210 1 21 ASP QB  1 22 ILE H     3.700  2.900  3.700  2.821  2.821  2.821 0.079 1 0 "[ ]" 1 
       211 1 22 ILE H   1 22 ILE HB    3.700  2.900  3.700  2.880  2.880  2.880 0.020 1 0 "[ ]" 1 
       212 1 22 ILE H   1 22 ILE HG12  5.000  3.700  5.000  4.101  4.101  4.101     . 0 0 "[ ]" 1 
       213 1 22 ILE H   1 22 ILE HG13  3.700  2.900  3.700  2.895  2.895  2.895 0.005 1 0 "[ ]" 1 
       214 1 22 ILE H   1 22 ILE MG    3.700  2.900  3.700  4.011  4.011  4.011 0.311 1 0 "[ ]" 1 
       215 1 22 ILE H   1 22 ILE MD    5.000  3.700  5.000  4.044  4.044  4.044     . 0 0 "[ ]" 1 
       216 1 13 LYS H   1 14 ASP H     3.000  2.600  3.000  2.858  2.858  2.858     . 0 0 "[ ]" 1 
       217 1 14 ASP H   1 16 CYS H     4.400  4.000  4.400  4.351  4.351  4.351     . 0 0 "[ ]" 1 
       218 1 14 ASP H   1 17 MET H     5.000  3.700  5.000  4.897  4.897  4.897     . 0 0 "[ ]" 1 
       219 1 14 ASP H   1 14 ASP HA    2.900      .  2.900  2.943  2.943  2.943 0.043 1 0 "[ ]" 1 
       220 1 12 GLU HA  1 14 ASP H     4.600  4.200  4.600  4.215  4.215  4.215     . 0 0 "[ ]" 1 
       221 1 13 LYS HA  1 14 ASP H     3.700  3.300  3.700  3.625  3.625  3.625     . 0 0 "[ ]" 1 
       222 1 14 ASP H   1 14 ASP QB    2.900      .  2.900  2.351  2.351  2.351     . 0 0 "[ ]" 1 
       223 1 13 LYS QD  1 14 ASP H     5.000  3.700  5.000  4.190  4.190  4.190     . 0 0 "[ ]" 1 
       224 1 11 GLU HG3 1 14 ASP H     5.000  3.700  5.000  5.321  5.321  5.321 0.321 1 0 "[ ]" 1 
       225 1 11 GLU HG2 1 14 ASP H     5.000  3.700  5.000  4.123  4.123  4.123     . 0 0 "[ ]" 1 
       226 1 12 GLU QB  1 14 ASP H     5.000  3.700  5.000  4.911  4.911  4.911     . 0 0 "[ ]" 1 
       227 1 13 LYS QB  1 14 ASP H     2.900      .  2.900  2.519  2.519  2.519     . 0 0 "[ ]" 1 
       228 1 74 TRP H   1 75 LEU H     3.000  2.600  3.000  2.776  2.776  2.776     . 0 0 "[ ]" 1 
       229 1 75 LEU H   1 76 THR H     3.000  2.600  3.000  2.593  2.593  2.593 0.007 1 0 "[ ]" 1 
       230 1 73 GLU H   1 75 LEU H     4.400  4.000  4.400  4.454  4.454  4.454 0.054 1 0 "[ ]" 1 
       231 1 75 LEU H   1 77 LEU H     4.400  4.000  4.400  4.036  4.036  4.036     . 0 0 "[ ]" 1 
       232 1 74 TRP HD1 1 75 LEU H     5.000  3.700  5.000  4.114  4.114  4.114     . 0 0 "[ ]" 1 
       233 1 75 LEU H   1 75 LEU HA    3.700  2.900  3.700  2.986  2.986  2.986     . 0 0 "[ ]" 1 
       234 1 74 TRP QB  1 75 LEU H         .  3.700  3.700  2.840  2.840  2.840 0.860 1 1  [+]  1 
       235 1 73 GLU QG  1 75 LEU H     5.000  3.700  5.000  5.200  5.200  5.200 0.200 1 0 "[ ]" 1 
       236 1 75 LEU H   1 75 LEU QB    2.900      .  2.900  2.461  2.461  2.461     . 0 0 "[ ]" 1 
       237 1 75 LEU H   1 75 LEU HG    5.500  3.700  5.500  4.362  4.362  4.362     . 0 0 "[ ]" 1 
       238 1 75 LEU H   1 75 LEU QD    5.000  3.700  5.000  3.998  3.998  3.998     . 0 0 "[ ]" 1 
       239 1 74 TRP HA  1 75 LEU H     3.700  3.300  3.700  3.585  3.585  3.585     . 0 0 "[ ]" 1 
       240 1 76 THR H   1 77 LEU H     3.000  2.600  3.000  2.604  2.604  2.604     . 0 0 "[ ]" 1 
       241 1 76 THR H   1 76 THR HB    5.000  3.700  5.000  3.745  3.745  3.745     . 0 0 "[ ]" 1 
       242 1 75 LEU HA  1 76 THR H     3.700  3.300  3.700  3.605  3.605  3.605     . 0 0 "[ ]" 1 
       243 1 73 GLU HA  1 76 THR H     3.600  3.200  3.600  3.647  3.647  3.647 0.047 1 0 "[ ]" 1 
       244 1 75 LEU QB  1 76 THR H     2.900      .  2.900  2.780  2.780  2.780     . 0 0 "[ ]" 1 
       245 1 76 THR H   1 76 THR HG1   2.900      .  2.900  2.030  2.030  2.030     . 0 0 "[ ]" 1 
       246 1 75 LEU QD  1 76 THR H     5.000  3.700  5.000  3.838  3.838  3.838     . 0 0 "[ ]" 1 
       247 1 57 LYS H   1 59 ALA H     4.400  4.000  4.400  4.407  4.407  4.407 0.007 1 0 "[ ]" 1 
       248 1 55 ILE H   1 57 LYS H     4.400  4.000  4.400  4.501  4.501  4.501 0.101 1 0 "[ ]" 1 
       249 1 57 LYS H   1 58 GLU H     3.000  2.600  3.000  2.618  2.618  2.618     . 0 0 "[ ]" 1 
       250 1 56 MET HA  1 57 LYS H     3.700  3.300  3.700  3.520  3.520  3.520     . 0 0 "[ ]" 1 
       251 1 54 ALA HA  1 57 LYS H     3.600  3.200  3.600  3.542  3.542  3.542     . 0 0 "[ ]" 1 
       252 1 57 LYS H   1 57 LYS HA    2.900      .  2.900  2.960  2.960  2.960 0.060 1 0 "[ ]" 1 
       253 1 53 GLU HA  1 57 LYS H     5.000  3.700  5.000  3.864  3.864  3.864     . 0 0 "[ ]" 1 
       254 1 56 MET HG2 1 57 LYS H     5.000  3.700  5.000  5.159  5.159  5.159 0.159 1 0 "[ ]" 1 
       255 1 56 MET HG3 1 57 LYS H     5.000  3.700  5.000  4.407  4.407  4.407     . 0 0 "[ ]" 1 
       256 1 57 LYS H   1 57 LYS QB    2.900      .  2.900  2.311  2.311  2.311     . 0 0 "[ ]" 1 
       257 1 55 ILE HB  1 57 LYS H     5.000  3.700  5.000  4.772  4.772  4.772     . 0 0 "[ ]" 1 
       258 1 53 GLU H   1 54 ALA H     3.000  2.600  3.000  3.015  3.015  3.015 0.015 1 0 "[ ]" 1 
       259 1 53 GLU H   1 53 GLU HA    2.900      .  2.900  2.834  2.834  2.834     . 0 0 "[ ]" 1 
       260 1 52 THR HA  1 53 GLU H     3.700  3.300  3.700  3.581  3.581  3.581     . 0 0 "[ ]" 1 
       261 1 52 THR HB  1 53 GLU H     2.900      .  2.900  2.980  2.980  2.980 0.080 1 0 "[ ]" 1 
       262 1 52 THR HG1 1 53 GLU H     5.000  3.700  5.000  3.868  3.868  3.868     . 0 0 "[ ]" 1 
       263 1 53 GLU H   1 53 GLU HB3   3.700  2.900  3.700  3.480  3.480  3.480     . 0 0 "[ ]" 1 
       264 1 53 GLU H   1 53 GLU HB2   2.900      .  2.900  2.180  2.180  2.180     . 0 0 "[ ]" 1 
       265 1 42 LYS H   1 43 LEU H     2.900      .  2.900  2.674  2.674  2.674     . 0 0 "[ ]" 1 
       266 1 40 LEU H   1 43 LEU H     5.000  3.700  5.000  4.608  4.608  4.608     . 0 0 "[ ]" 1 
       267 1 43 LEU H   1 43 LEU HA    2.900      .  2.900  2.931  2.931  2.931 0.031 1 0 "[ ]" 1 
       268 1 42 LYS HA  1 43 LEU H     3.700  2.900  3.700  3.575  3.575  3.575     . 0 0 "[ ]" 1 
       269 1 43 LEU H   1 44 GLY HA2   5.000  3.700  5.000  5.069  5.069  5.069 0.069 1 0 "[ ]" 1 
       270 1 42 LYS QB  1 43 LEU H     3.700  2.900  3.700  2.743  2.743  2.743 0.157 1 0 "[ ]" 1 
       271 1 43 LEU H   1 43 LEU QB    2.900      .  2.900  1.997  1.997  1.997     . 0 0 "[ ]" 1 
       272 1 43 LEU H   1 43 LEU HG    3.700  2.900  3.700  4.175  4.175  4.175 0.475 1 0 "[ ]" 1 
       273 1 43 LEU H   1 43 LEU QD    3.700  3.700  3.700  3.557  3.557  3.557 0.143 1 0 "[ ]" 1 
       274 1 80 LYS H   1 82 VAL H     4.400  4.000  4.400  4.011  4.011  4.011     . 0 0 "[ ]" 1 
       275 1 80 LYS H   1 80 LYS HA    2.900      .  2.900  2.948  2.948  2.948 0.048 1 0 "[ ]" 1 
       276 1 79 SER HA  1 80 LYS H     3.700  3.300  3.700  3.530  3.530  3.530     . 0 0 "[ ]" 1 
       277 1 78 CYS HA  1 80 LYS H     4.600  4.200  4.600  4.308  4.308  4.308     . 0 0 "[ ]" 1 
       278 1 79 SER QB  1 80 LYS H     3.700  2.900  3.700  3.514  3.514  3.514     . 0 0 "[ ]" 1 
       279 1 80 LYS H   1 80 LYS QB    2.900      .  2.900  2.275  2.275  2.275     . 0 0 "[ ]" 1 
       280 1 80 LYS H   1 80 LYS QD    2.900      .  2.900  3.234  3.234  3.234 0.334 1 0 "[ ]" 1 
       281 1 80 LYS H   1 80 LYS QG    3.700  2.900  3.700  2.847  2.847  2.847 0.053 1 0 "[ ]" 1 
       282 1 80 LYS H   1 80 LYS QE    3.700  2.900  3.700  4.047  4.047  4.047 0.347 1 0 "[ ]" 1 
       283 1 28 GLU H   1 29 ASN H     2.900      .  2.900  1.810  1.810  1.810     . 0 0 "[ ]" 1 
       284 1 27 ALA H   1 28 GLU H     3.700  2.900  3.700  3.340  3.340  3.340     . 0 0 "[ ]" 1 
       285 1 28 GLU H   1 28 GLU HA    3.700  2.900  3.700  2.904  2.904  2.904     . 0 0 "[ ]" 1 
       286 1 27 ALA HA  1 28 GLU H     2.900      .  2.900  2.186  2.186  2.186     . 0 0 "[ ]" 1 
       287 1 26 ASN QB  1 28 GLU H     5.000  3.700  5.000  5.915  5.915  5.915 0.915 1 1  [+]  1 
       288 1 28 GLU H   1 28 GLU QG    2.900      .  2.900  3.608  3.608  3.608 0.708 1 1  [+]  1 
       289 1 28 GLU H   1 28 GLU QB    3.700  2.900  3.700  3.034  3.034  3.034     . 0 0 "[ ]" 1 
       290 1 27 ALA MB  1 28 GLU H     3.700  2.900  3.700  3.577  3.577  3.577     . 0 0 "[ ]" 1 
       291 1 12 GLU H   1 13 LYS H     3.000  2.600  3.000  2.729  2.729  2.729     . 0 0 "[ ]" 1 
       292 1 12 GLU HA  1 13 LYS H     3.700  3.300  3.700  3.519  3.519  3.519     . 0 0 "[ ]" 1 
       293 1 13 LYS H   1 13 LYS HA    3.700  2.900  3.700  2.894  2.894  2.894 0.006 1 0 "[ ]" 1 
       294 1 13 LYS H   1 13 LYS QE    5.000  3.700  5.000  4.563  4.563  4.563     . 0 0 "[ ]" 1 
       295 1 12 GLU QG  1 13 LYS H         .  3.700  3.700  4.170  4.170  4.170 0.470 1 0 "[ ]" 1 
       296 1 12 GLU QB  1 13 LYS H     3.700  2.900  3.700  2.751  2.751  2.751 0.149 1 0 "[ ]" 1 
       297 1 13 LYS H   1 13 LYS QB    2.900      .  2.900  2.143  2.143  2.143     . 0 0 "[ ]" 1 
       298 1 13 LYS H   1 13 LYS QD    5.000  3.700  5.000  4.780  4.780  4.780     . 0 0 "[ ]" 1 
       299 1 13 LYS H   1 75 LEU QD    5.000  3.700  5.000  4.797  4.797  4.797     . 0 0 "[ ]" 1 
       300 1 24 ASP HA  1 25 ARG H     3.700  2.900  3.700  3.475  3.475  3.475     . 0 0 "[ ]" 1 
       301 1 25 ARG H   1 25 ARG HA    3.000      .  3.000  2.454  2.454  2.454     . 0 0 "[ ]" 1 
       302 1 23 PHE HA  1 25 ARG H     5.000  3.700  5.000  3.693  3.693  3.693 0.007 1 0 "[ ]" 1 
       303 1 23 PHE HB3 1 25 ARG H     5.000  3.700  5.000  5.246  5.246  5.246 0.246 1 0 "[ ]" 1 
       304 1 23 PHE HB2 1 25 ARG H     5.000  3.700  5.000  4.942  4.942  4.942     . 0 0 "[ ]" 1 
       305 1 24 ASP HB3 1 25 ARG H     5.000  3.700  5.000  3.698  3.698  3.698 0.002 1 0 "[ ]" 1 
       306 1 24 ASP HB2 1 25 ARG H     5.000  3.700  5.000  4.477  4.477  4.477     . 0 0 "[ ]" 1 
       307 1 25 ARG H   1 25 ARG QD    3.700  2.900  3.700  3.358  3.358  3.358     . 0 0 "[ ]" 1 
       308 1 25 ARG H   1 25 ARG QB    2.900      .  2.900  3.635  3.635  3.635 0.735 1 1  [+]  1 
       309 1 25 ARG H   1 25 ARG QG    3.700  2.900  3.700  3.402  3.402  3.402     . 0 0 "[ ]" 1 
       310 1  9 GLY H   1 12 GLU H     5.000  3.700  5.000  4.310  4.310  4.310     . 0 0 "[ ]" 1 
       311 1  9 GLY QA  1 12 GLU H         .  3.700  3.700  3.932  3.932  3.932 0.232 1 0 "[ ]" 1 
       312 1 12 GLU H   1 12 GLU HA    3.000      .  3.000  2.883  2.883  2.883     . 0 0 "[ ]" 1 
       313 1 11 GLU HA  1 12 GLU H     3.700  3.300  3.700  3.300  3.300  3.300     . 0 0 "[ ]" 1 
       314 1  8 LEU QD  1 12 GLU H     5.000  3.700  5.000  4.497  4.497  4.497     . 0 0 "[ ]" 1 
       315 1 39 MET H   1 41 THR H     4.400  4.000  4.400  4.044  4.044  4.044     . 0 0 "[ ]" 1 
       316 1 39 MET H   1 40 LEU H     3.000  2.600  3.000  3.024  3.024  3.024 0.024 1 0 "[ ]" 1 
       317 1 37 MET HA  1 39 MET H     4.600  4.200  4.600  4.196  4.196  4.196 0.004 1 0 "[ ]" 1 
       318 1 38 ASP HA  1 39 MET H     3.700  3.300  3.700  3.506  3.506  3.506     . 0 0 "[ ]" 1 
       319 1 39 MET H   1 39 MET HA    3.700  2.900  3.700  2.891  2.891  2.891 0.009 1 0 "[ ]" 1 
       320 1 15 GLU H   1 17 MET H     4.400  4.000  4.400  4.450  4.450  4.450 0.050 1 0 "[ ]" 1 
       321 1 13 LYS H   1 15 GLU H     4.400  4.000  4.400  4.217  4.217  4.217     . 0 0 "[ ]" 1 
       322 1 15 GLU H   1 18 LYS H     5.000  3.700  5.000  4.561  4.561  4.561     . 0 0 "[ ]" 1 
       323 1 14 ASP HA  1 15 GLU H     3.700  3.300  3.700  3.546  3.546  3.546     . 0 0 "[ ]" 1 
       324 1 15 GLU H   1 15 GLU HA    3.000      .  3.000  2.891  2.891  2.891     . 0 0 "[ ]" 1 
       325 1 13 LYS HA  1 15 GLU H     4.600  4.200  4.600  4.555  4.555  4.555     . 0 0 "[ ]" 1 
       326 1 14 ASP QB  1 15 GLU H     2.900  2.900  2.900  2.488  2.488  2.488 0.412 1 0 "[ ]" 1 
       327 1 15 GLU H   1 15 GLU QG    2.900      .  2.900  2.671  2.671  2.671     . 0 0 "[ ]" 1 
       328 1 15 GLU H   1 15 GLU QB        .  2.900  2.900  2.356  2.356  2.356 0.544 1 1  [+]  1 
       329 1 73 GLU H   1 74 TRP H     3.000  2.600  3.000  2.595  2.595  2.595 0.005 1 0 "[ ]" 1 
       330 1 73 GLU H   1 76 THR H     5.000  3.700  5.000  4.856  4.856  4.856     . 0 0 "[ ]" 1 
       331 1 73 GLU H   1 73 GLU HA    2.900      .  2.900  2.939  2.939  2.939 0.039 1 0 "[ ]" 1 
       332 1 72 GLU HA  1 73 GLU H     3.700  3.300  3.700  3.564  3.564  3.564     . 0 0 "[ ]" 1 
       333 1 31 ALA H   1 68 ASN HA    5.000  3.700  5.000  4.978  4.978  4.978     . 0 0 "[ ]" 1 
       334 1 30 ILE HA  1 31 ALA H     2.900      .  2.900  2.093  2.093  2.093     . 0 0 "[ ]" 1 
       335 1 29 ASN HA  1 31 ALA H     5.000  3.700  5.000  5.097  5.097  5.097 0.097 1 0 "[ ]" 1 
       336 1 31 ALA H   1 31 ALA MB    2.900      .  2.900  2.396  2.396  2.396     . 0 0 "[ ]" 1 
       337 1 46 THR H   1 47 TYR H     5.000  3.700  5.000  4.438  4.438  4.438     . 0 0 "[ ]" 1 
       338 1 47 TYR H   1 47 TYR QD    3.700  2.900  3.700  4.483  4.483  4.483 0.783 1 1  [+]  1 
       339 1 47 TYR H   1 47 TYR HA    3.700  2.900  3.700  2.986  2.986  2.986     . 0 0 "[ ]" 1 
       340 1 46 THR HA  1 47 TYR H     3.700  2.900  3.700  2.880  2.880  2.880 0.020 1 0 "[ ]" 1 
       341 1 47 TYR H   1 47 TYR QB        .  2.900  2.900  2.707  2.707  2.707 0.193 1 0 "[ ]" 1 
       342 1 46 THR HB  1 47 TYR H     3.700  2.900  3.700  3.643  3.643  3.643     . 0 0 "[ ]" 1 
       343 1 46 THR HG1 1 47 TYR H     5.000  3.700  5.000  2.707  2.707  2.707 0.993 1 1  [+]  1 
       344 1 19 ILE H   1 20 PHE H     3.000  2.600  3.000  2.679  2.679  2.679     . 0 0 "[ ]" 1 
       345 1 20 PHE H   1 20 PHE QD    3.700  2.900  3.700  3.995  3.995  3.995 0.295 1 0 "[ ]" 1 
       346 1 20 PHE H   1 74 TRP HE1   3.700  2.900  3.700  3.563  3.563  3.563     . 0 0 "[ ]" 1 
       347 1 17 MET HA  1 20 PHE H     3.600  3.200  3.600  3.193  3.193  3.193 0.007 1 0 "[ ]" 1 
       348 1 18 LYS HA  1 20 PHE H     4.600  4.200  4.600  4.679  4.679  4.679 0.079 1 0 "[ ]" 1 
       349 1 20 PHE H   1 20 PHE HA    2.900      .  2.900  2.790  2.790  2.790     . 0 0 "[ ]" 1 
       350 1 20 PHE H   1 20 PHE QB    2.900  2.900  2.900  2.099  2.099  2.099 0.801 1 1  [+]  1 
       351 1 17 MET H   1 18 LYS H     3.000  2.600  3.000  2.601  2.601  2.601     . 0 0 "[ ]" 1 
       352 1 17 MET H   1 19 ILE H     4.400  4.000  4.400  4.407  4.407  4.407 0.007 1 0 "[ ]" 1 
       353 1 17 MET H   1 17 MET HA    3.700  2.900  3.700  2.951  2.951  2.951     . 0 0 "[ ]" 1 
       354 1 14 ASP HA  1 17 MET H     3.600  3.200  3.600  3.625  3.625  3.625 0.025 1 0 "[ ]" 1 
       355 1 15 GLU HA  1 17 MET H     4.600  4.200  4.600  4.724  4.724  4.724 0.124 1 0 "[ ]" 1 
       356 1 16 CYS HA  1 17 MET H     3.700  3.300  3.700  3.602  3.602  3.602     . 0 0 "[ ]" 1 
       357 1 16 CYS QB  1 17 MET H         .  3.700  3.700  2.839  2.839  2.839 0.861 1 1  [+]  1 
       358 1 17 MET H   1 17 MET QG    3.700  2.900  3.700  4.174  4.174  4.174 0.474 1 0 "[ ]" 1 
       359 1 17 MET H   1 17 MET HB2   2.900      .  2.900  2.433  2.433  2.433     . 0 0 "[ ]" 1 
       360 1 17 MET H   1 17 MET HB3   3.700  2.900  3.700  3.176  3.176  3.176     . 0 0 "[ ]" 1 
       361 1 17 MET H   1 75 LEU QD    3.700  2.900  3.700  2.153  2.153  2.153 0.747 1 1  [+]  1 
       362 1 17 MET H   1 75 LEU QB    5.000  3.700  5.000  4.716  4.716  4.716     . 0 0 "[ ]" 1 
       363 1 27 ALA H   1 29 ASN H     5.000  3.700  5.000  4.690  4.690  4.690     . 0 0 "[ ]" 1 
       364 1 28 GLU HA  1 29 ASN H     3.700  2.900  3.700  3.496  3.496  3.496     . 0 0 "[ ]" 1 
       365 1 29 ASN H   1 29 ASN HA    2.900      .  2.900  2.382  2.382  2.382     . 0 0 "[ ]" 1 
       366 1 27 ALA HA  1 29 ASN H     5.000  3.700  5.000  3.860  3.860  3.860     . 0 0 "[ ]" 1 
       367 1 29 ASN H   1 29 ASN HB2   5.000  3.700  5.000  3.540  3.540  3.540 0.160 1 0 "[ ]" 1 
       368 1 29 ASN H   1 29 ASN HB3   3.700  2.900  3.700  4.085  4.085  4.085 0.385 1 0 "[ ]" 1 
       369 1 28 GLU QG  1 29 ASN H     3.700  2.900  3.700  2.673  2.673  2.673 0.227 1 0 "[ ]" 1 
       370 1 28 GLU QB  1 29 ASN H     5.000  3.700  5.000  3.217  3.217  3.217 0.483 1 0 "[ ]" 1 
       371 1 27 ALA MB  1 29 ASN H     5.000  3.700  5.000  5.063  5.063  5.063 0.063 1 0 "[ ]" 1 
       372 1 74 TRP H   1 74 TRP HA    2.900      .  2.900  2.916  2.916  2.916 0.016 1 0 "[ ]" 1 
       373 1 73 GLU HA  1 74 TRP H     3.700  3.300  3.700  3.552  3.552  3.552     . 0 0 "[ ]" 1 
       374 1 74 TRP H   1 74 TRP QB    2.900  2.900  2.900  2.198  2.198  2.198 0.702 1 1  [+]  1 
       375 1 73 GLU QG  1 74 TRP H     2.900      .  2.900  3.448  3.448  3.448 0.548 1 1  [+]  1 
       376 1 73 GLU HB2 1 74 TRP H     5.000  3.700  5.000  4.130  4.130  4.130     . 0 0 "[ ]" 1 
       377 1 73 GLU HB3 1 74 TRP H     3.700  2.900  3.700  2.896  2.896  2.896 0.004 1 0 "[ ]" 1 
       378 1 65 ASP HA  1 66 LYS H     5.000  2.900  5.000  3.523  3.523  3.523     . 0 0 "[ ]" 1 
       379 1 66 LYS H   1 66 LYS HA    3.700  2.900  3.700  2.957  2.957  2.957     . 0 0 "[ ]" 1 
       380 1 64 GLY QA  1 66 LYS H     5.000  3.700  5.000  3.910  3.910  3.910     . 0 0 "[ ]" 1 
       381 1 33 VAL H   1 35 ASP H     4.400  4.000  4.400  4.387  4.387  4.387     . 0 0 "[ ]" 1 
       382 1 35 ASP H   1 35 ASP HA    2.900      .  2.900  2.954  2.954  2.954 0.054 1 0 "[ ]" 1 
       383 1 34 SER HA  1 35 ASP H     3.700  3.300  3.700  3.500  3.500  3.500     . 0 0 "[ ]" 1 
       384 1 33 VAL HA  1 35 ASP H     4.600  4.200  4.600  4.202  4.202  4.202     . 0 0 "[ ]" 1 
       385 1 34 SER QB  1 35 ASP H     3.700  2.900  3.700  3.409  3.409  3.409     . 0 0 "[ ]" 1 
       386 1 35 ASP H   1 35 ASP QB    2.900  2.900  2.900  2.129  2.129  2.129 0.771 1 1  [+]  1 
       387 1 33 VAL HB  1 35 ASP H     5.000  3.700  5.000  5.078  5.078  5.078 0.078 1 0 "[ ]" 1 
       388 1 33 VAL QG  1 35 ASP H     5.000  3.700  5.000  4.251  4.251  4.251     . 0 0 "[ ]" 1 
       389 1 18 LYS H   1 19 ILE H     3.000  2.600  3.000  2.861  2.861  2.861     . 0 0 "[ ]" 1 
       390 1 16 CYS H   1 18 LYS H     4.400  4.000  4.400  3.998  3.998  3.998 0.002 1 0 "[ ]" 1 
       391 1 18 LYS H   1 20 PHE H     4.400  4.000  4.400  4.209  4.209  4.209     . 0 0 "[ ]" 1 
       392 1 17 MET HA  1 18 LYS H     3.700  3.300  3.700  3.517  3.517  3.517     . 0 0 "[ ]" 1 
       393 1 14 ASP HA  1 18 LYS H     5.000  3.700  5.000  3.863  3.863  3.863     . 0 0 "[ ]" 1 
       394 1 18 LYS H   1 18 LYS HA    2.900      .  2.900  2.845  2.845  2.845     . 0 0 "[ ]" 1 
       395 1 15 GLU HA  1 18 LYS H     3.600  3.200  3.600  3.384  3.384  3.384     . 0 0 "[ ]" 1 
       396 1 17 MET QG  1 18 LYS H     5.000  3.700  5.000  4.408  4.408  4.408     . 0 0 "[ ]" 1 
       397 1 17 MET HB2 1 18 LYS H     5.000  3.700  5.000  3.800  3.800  3.800     . 0 0 "[ ]" 1 
       398 1 17 MET HB3 1 18 LYS H     3.700  2.900  3.700  3.126  3.126  3.126     . 0 0 "[ ]" 1 
       399 1 18 LYS H   1 18 LYS HB3   2.900      .  2.900  2.912  2.912  2.912 0.012 1 0 "[ ]" 1 
       400 1 18 LYS H   1 18 LYS HB2   2.900      .  2.900  2.278  2.278  2.278     . 0 0 "[ ]" 1 
       401 1 18 LYS H   1 18 LYS QG    3.700  2.900  3.700  4.092  4.092  4.092 0.392 1 0 "[ ]" 1 
       402 1 18 LYS H   1 18 LYS QD    3.700  2.900  3.700  3.889  3.889  3.889 0.189 1 0 "[ ]" 1 
       403 1 55 ILE H   1 58 GLU H     5.000  3.700  5.000  4.948  4.948  4.948     . 0 0 "[ ]" 1 
       404 1 54 ALA H   1 55 ILE H     3.000  2.600  3.000  3.190  3.190  3.190 0.190 1 0 "[ ]" 1 
       405 1 54 ALA HA  1 55 ILE H     3.700  3.300  3.700  3.570  3.570  3.570     . 0 0 "[ ]" 1 
       406 1 53 GLU HA  1 55 ILE H     4.600  4.200  4.600  4.604  4.604  4.604 0.004 1 0 "[ ]" 1 
       407 1 55 ILE H   1 55 ILE HA    2.900      .  2.900  2.807  2.807  2.807     . 0 0 "[ ]" 1 
       408 1 54 ALA MB  1 55 ILE H     2.900      .  2.900  2.242  2.242  2.242     . 0 0 "[ ]" 1 
       409 1 55 ILE H   1 55 ILE HB    3.700  2.900  3.700  2.886  2.886  2.886 0.014 1 0 "[ ]" 1 
       410 1 55 ILE H   1 55 ILE MG    3.700  2.900  3.700  3.992  3.992  3.992 0.292 1 0 "[ ]" 1 
       411 1 55 ILE H   1 55 ILE QG    2.900  2.900  2.900  2.549  2.549  2.549 0.351 1 0 "[ ]" 1 
       412 1 55 ILE H   1 55 ILE MD    5.000  3.700  5.000  4.154  4.154  4.154     . 0 0 "[ ]" 1 
       413 1 27 ALA H   1 28 GLU HA    5.000  3.700  5.000  4.585  4.585  4.585     . 0 0 "[ ]" 1 
       414 1 27 ALA H   1 27 ALA HA    2.900      .  2.900  2.908  2.908  2.908 0.008 1 0 "[ ]" 1 
       415 1 25 ARG HA  1 27 ALA H     5.000  3.700  5.000  4.934  4.934  4.934     . 0 0 "[ ]" 1 
       416 1 26 ASN HA  1 27 ALA H     3.700  2.900  3.700  3.488  3.488  3.488     . 0 0 "[ ]" 1 
       417 1 26 ASN QB  1 27 ALA H     3.700  2.900  3.700  3.257  3.257  3.257     . 0 0 "[ ]" 1 
       418 1 27 ALA H   1 27 ALA MB    2.900      .  2.900  2.959  2.959  2.959 0.059 1 0 "[ ]" 1 
       419 1 27 ALA H   1 28 GLU QB    5.000  3.700  5.000  3.304  3.304  3.304 0.396 1 0 "[ ]" 1 
       420 1 27 ALA H   1 28 GLU QG    5.000  3.700  5.000  5.066  5.066  5.066 0.066 1 0 "[ ]" 1 
       421 1 54 ALA H   1 56 MET H     4.400  4.000  4.400  4.474  4.474  4.474 0.074 1 0 "[ ]" 1 
       422 1 54 ALA H   1 54 ALA HA    2.900      .  2.900  2.764  2.764  2.764     . 0 0 "[ ]" 1 
       423 1 53 GLU HA  1 54 ALA H     3.700  3.300  3.700  3.604  3.604  3.604     . 0 0 "[ ]" 1 
       424 1 52 THR HA  1 54 ALA H     4.600  4.200  4.600  4.192  4.192  4.192 0.008 1 0 "[ ]" 1 
       425 1 53 GLU QG  1 54 ALA H     5.000  3.700  5.000  4.354  4.354  4.354     . 0 0 "[ ]" 1 
       426 1 53 GLU HB3 1 54 ALA H     2.900      .  2.900  2.745  2.745  2.745     . 0 0 "[ ]" 1 
       427 1 53 GLU HB2 1 54 ALA H     2.900      .  2.900  2.967  2.967  2.967 0.067 1 0 "[ ]" 1 
       428 1 54 ALA H   1 54 ALA MB    2.900      .  2.900  2.167  2.167  2.167     . 0 0 "[ ]" 1 
       429 1 23 PHE H   1 24 ASP H     2.900      .  2.900  2.181  2.181  2.181     . 0 0 "[ ]" 1 
       430 1 24 ASP H   1 24 ASP HA    2.900      .  2.900  3.020  3.020  3.020 0.120 1 0 "[ ]" 1 
       431 1 21 ASP HA  1 24 ASP H     3.700  2.900  3.700  3.723  3.723  3.723 0.023 1 0 "[ ]" 1 
       432 1 23 PHE HA  1 24 ASP H     3.700  2.900  3.700  3.400  3.400  3.400     . 0 0 "[ ]" 1 
       433 1 22 ILE HA  1 24 ASP H     5.000  3.700  5.000  4.107  4.107  4.107     . 0 0 "[ ]" 1 
       434 1 20 PHE HA  1 24 ASP H     5.000  3.700  5.000  3.698  3.698  3.698 0.002 1 0 "[ ]" 1 
       435 1 23 PHE HB3 1 24 ASP H     5.000  3.700  5.000  3.988  3.988  3.988     . 0 0 "[ ]" 1 
       436 1 23 PHE HB2 1 24 ASP H     3.700  2.900  3.700  3.279  3.279  3.279     . 0 0 "[ ]" 1 
       437 1 24 ASP H   1 24 ASP HB3   2.900      .  2.900  2.446  2.446  2.446     . 0 0 "[ ]" 1 
       438 1 24 ASP H   1 24 ASP HB2   3.700  2.900  3.700  3.657  3.657  3.657     . 0 0 "[ ]" 1 
       439 1 22 ILE MG  1 24 ASP H     5.000  3.700  5.000  4.703  4.703  4.703     . 0 0 "[ ]" 1 
       440 1 42 LYS H   1 44 GLY H     5.000  3.700  5.000  4.133  4.133  4.133     . 0 0 "[ ]" 1 
       441 1 42 LYS H   1 42 LYS HA    2.900      .  2.900  2.977  2.977  2.977 0.077 1 0 "[ ]" 1 
       442 1 58 GLU H   1 59 ALA H     3.000  2.600  3.000  2.666  2.666  2.666     . 0 0 "[ ]" 1 
       443 1 59 ALA H   1 61 GLY H     5.000  3.700  5.000  5.359  5.359  5.359 0.359 1 0 "[ ]" 1 
       444 1 56 MET HA  1 59 ALA H     5.000  3.700  5.000  4.120  4.120  4.120     . 0 0 "[ ]" 1 
       445 1 58 GLU HA  1 59 ALA H     3.700  2.900  3.700  3.522  3.522  3.522     . 0 0 "[ ]" 1 
       446 1 58 GLU HG3 1 59 ALA H     2.900      .  2.900  2.742  2.742  2.742     . 0 0 "[ ]" 1 
       447 1 58 GLU HG2 1 59 ALA H     2.900      .  2.900  2.429  2.429  2.429     . 0 0 "[ ]" 1 
       448 1 58 GLU QB  1 59 ALA H     3.700  2.900  3.700  3.576  3.576  3.576     . 0 0 "[ ]" 1 
       449 1 59 ALA H   1 59 ALA MB    2.900      .  2.900  2.319  2.319  2.319     . 0 0 "[ ]" 1 
       450 1 55 ILE MG  1 59 ALA H     5.000  3.700  5.000  4.047  4.047  4.047     . 0 0 "[ ]" 1 
       451 1 38 ASP H   1 41 THR H     5.000  3.700  5.000  5.005  5.005  5.005 0.005 1 0 "[ ]" 1 
       452 1 35 ASP H   1 38 ASP H     5.000  3.700  5.000  4.994  4.994  4.994     . 0 0 "[ ]" 1 
       453 1 81 TRP HA  1 82 VAL H     3.700  3.300  3.700  3.513  3.513  3.513     . 0 0 "[ ]" 1 
       454 1 80 LYS HA  1 82 VAL H     4.600  4.200  4.600  4.559  4.559  4.559     . 0 0 "[ ]" 1 
       455 1 82 VAL H   1 82 VAL HA    3.700  2.900  3.700  2.963  2.963  2.963     . 0 0 "[ ]" 1 
       456 1 78 CYS HA  1 82 VAL H     5.000  3.700  5.000  3.699  3.699  3.699 0.001 1 0 "[ ]" 1 
       457 1 82 VAL H   1 82 VAL HB    2.900      .  2.900  2.466  2.466  2.466     . 0 0 "[ ]" 1 
       458 1 82 VAL H   1 82 VAL QG    2.900      .  2.900  2.319  2.319  2.319     . 0 0 "[ ]" 1 
       459 1 33 VAL H   1 69 ILE H     5.000  3.700  5.000  5.145  5.145  5.145 0.145 1 0 "[ ]" 1 
       460 1 33 VAL H   1 68 ASN HA    3.700  2.900  3.700  3.788  3.788  3.788 0.088 1 0 "[ ]" 1 
       461 1 32 PRO HA  1 33 VAL H     2.900      .  2.900  2.592  2.592  2.592     . 0 0 "[ ]" 1 
       462 1 33 VAL H   1 33 VAL HA    3.700  2.900  3.700  2.884  2.884  2.884 0.016 1 0 "[ ]" 1 
       463 1 33 VAL H   1 33 VAL QG    2.900      .  2.900  1.790  1.790  1.790 0.010 1 0 "[ ]" 1 
       464 1 33 VAL H   1 33 VAL HB    3.700  2.900  3.700  3.743  3.743  3.743 0.043 1 0 "[ ]" 1 
       465 1  8 LEU H   1  8 LEU QD    3.700  3.700  3.700  3.470  3.470  3.470 0.230 1 0 "[ ]" 1 
       466 1  8 LEU H   1  8 LEU HG    3.700  2.900  3.700  4.755  4.755  4.755 1.055 1 1  [+]  1 
       467 1  8 LEU H   1  8 LEU QB    2.900      .  2.900  2.645  2.645  2.645     . 0 0 "[ ]" 1 
       468 1 76 THR HB  1 77 LEU H     3.700  2.900  3.700  3.868  3.868  3.868 0.168 1 0 "[ ]" 1 
       469 1 77 LEU H   1 77 LEU HA    2.900      .  2.900  2.960  2.960  2.960 0.060 1 0 "[ ]" 1 
       470 1 76 THR HA  1 77 LEU H     3.700  3.300  3.700  3.561  3.561  3.561     . 0 0 "[ ]" 1 
       471 1 76 THR HG1 1 77 LEU H     3.700      .  3.700  2.071  2.071  2.071     . 0 0 "[ ]" 1 
       472 1 77 LEU H   1 77 LEU MD1   5.000  3.700  5.000  4.430  4.430  4.430     . 0 0 "[ ]" 1 
       473 1 77 LEU H   1 77 LEU MD2   5.000  3.700  5.000  4.131  4.131  4.131     . 0 0 "[ ]" 1 
       474 1 24 ASP HA  1 74 TRP HE1   5.000  3.700  5.000  5.619  5.619  5.619 0.619 1 1  [+]  1 
       475 1 19 ILE HA  1 74 TRP HE1   5.000  3.700  5.000  4.819  4.819  4.819     . 0 0 "[ ]" 1 
       476 1 20 PHE HA  1 74 TRP HE1   2.900      .  2.900  2.447  2.447  2.447     . 0 0 "[ ]" 1 
       477 1 20 PHE QB  1 74 TRP HE1   3.700  3.700  3.700  3.916  3.916  3.916 0.216 1 0 "[ ]" 1 
       478 1 55 ILE HA  1 81 TRP HE1   5.000  3.700  5.000  4.192  4.192  4.192     . 0 0 "[ ]" 1 
       479 1 55 ILE HB  1 81 TRP HE1   5.000  3.700  5.000  5.631  5.631  5.631 0.631 1 1  [+]  1 
       480 1 55 ILE MG  1 81 TRP HE1   5.000  3.700  5.000  5.392  5.392  5.392 0.392 1 0 "[ ]" 1 
       481 1 55 ILE QG  1 81 TRP HE1   5.000  3.700  5.000  3.275  3.275  3.275 0.425 1 0 "[ ]" 1 
       482 1 52 THR H   1 55 ILE MD    5.000  3.700  5.000  4.988  4.988  4.988     . 0 0 "[ ]" 1 
       483 1 30 ILE HA  1 70 GLY QA    2.900      .  2.900  1.841  1.841  1.841     . 0 0 "[ ]" 1 
       484 1 32 PRO HA  1 68 ASN HA    2.900      .  2.900  1.905  1.905  1.905     . 0 0 "[ ]" 1 
       485 1 21 ASP H   1 74 TRP HE1   5.000  3.700  5.000  5.312  5.312  5.312 0.312 1 0 "[ ]" 1 
       486 1 26 ASN H   1 28 GLU QG    5.000  3.700  5.000  4.717  4.717  4.717     . 0 0 "[ ]" 1 
       487 1 31 ALA H   1 69 ILE HB    5.000  3.700  5.000  5.034  5.034  5.034 0.034 1 0 "[ ]" 1 
       488 1 31 ALA H   1 69 ILE QG    5.000  3.700  5.000  3.295  3.295  3.295 0.405 1 0 "[ ]" 1 
       489 1 55 ILE MD  1 81 TRP HE3   3.700  2.900  3.700  2.738  2.738  2.738 0.162 1 0 "[ ]" 1 
       490 1 55 ILE QG  1 81 TRP HD1   3.700  3.700  3.700  3.006  3.006  3.006 0.694 1 1  [+]  1 
       491 1 55 ILE MD  1 81 TRP HD1   3.700  2.900  3.700  3.827  3.827  3.827 0.127 1 0 "[ ]" 1 
       492 1 55 ILE MG  1 81 TRP HD1   5.000  3.700  5.000  4.928  4.928  4.928     . 0 0 "[ ]" 1 
       493 1 77 LEU MD1 1 81 TRP HD1   3.700  2.900  3.700  3.892  3.892  3.892 0.192 1 0 "[ ]" 1 
       494 1 77 LEU MD2 1 81 TRP HD1   3.700  2.900  3.700  3.653  3.653  3.653     . 0 0 "[ ]" 1 
       495 1 77 LEU HG  1 81 TRP HD1   2.900      .  2.900  2.906  2.906  2.906 0.006 1 0 "[ ]" 1 
       496 1 22 ILE MG  1 23 PHE QD    3.700  2.900  3.700  2.889  2.889  2.889 0.011 1 0 "[ ]" 1 
       497 1 20 PHE QD  1 21 ASP HA    3.700  2.900  3.700  4.577  4.577  4.577 0.877 1 1  [+]  1 
       498 1 23 PHE QD  1 24 ASP HA    5.000  3.700  5.000  6.196  6.196  6.196 1.196 1 1  [+]  1 
       499 1 23 PHE QD  1 35 ASP HA    2.900      .  2.900  3.195  3.195  3.195 0.295 1 0 "[ ]" 1 
       500 1 52 THR HA  1 55 ILE MD    3.700  2.900  3.700  3.088  3.088  3.088     . 0 0 "[ ]" 1 
       501 1 52 THR HA  1 55 ILE HB    3.700  2.900  3.700  2.891  2.891  2.891 0.009 1 0 "[ ]" 1 
       502 1 52 THR HB  1 55 ILE MG    5.000  3.700  5.000  5.258  5.258  5.258 0.258 1 0 "[ ]" 1 
       503 1 52 THR HA  1 55 ILE MG    5.000  3.700  5.000  4.273  4.273  4.273     . 0 0 "[ ]" 1 
       504 1 54 ALA MB  1 55 ILE QG    5.000  3.700  5.000  3.871  3.871  3.871     . 0 0 "[ ]" 1 
       505 1 55 ILE MD  1 56 MET ME    3.700  2.900  3.700  3.299  3.299  3.299     . 0 0 "[ ]" 1 
       506 1 55 ILE QG  1 56 MET ME    3.700  2.900  3.700  4.283  4.283  4.283 0.583 1 1  [+]  1 
       507 1 55 ILE MG  1 56 MET ME    3.700  2.900  3.700  3.451  3.451  3.451     . 0 0 "[ ]" 1 
       508 1 55 ILE HB  1 56 MET ME    3.700  2.900  3.700  3.158  3.158  3.158     . 0 0 "[ ]" 1 
       509 1 55 ILE MG  1 77 LEU MD1   2.900      .  2.900  2.679  2.679  2.679     . 0 0 "[ ]" 1 
       510 1 55 ILE MG  1 77 LEU MD2   2.900      .  2.900  1.789  1.789  1.789 0.011 1 0 "[ ]" 1 
       511 1 40 LEU H   1 74 TRP HZ3   5.000  3.700  5.000  5.177  5.177  5.177 0.177 1 0 "[ ]" 1 
       512 1 40 LEU H   1 74 TRP HH2   5.000  3.700  5.000  4.226  4.226  4.226     . 0 0 "[ ]" 1 
       513 1 21 ASP H   1 23 PHE H     4.400  4.000  4.400  4.124  4.124  4.124     . 0 0 "[ ]" 1 
       514 1 81 TRP HD1 1 82 VAL H     5.000  3.700  5.000  5.169  5.169  5.169 0.169 1 0 "[ ]" 1 
       515 1 55 ILE H   1 81 TRP HD1   5.500  3.700  5.500  5.448  5.448  5.448     . 0 0 "[ ]" 1 
       516 1 47 TYR QD  1 48 THR H     5.000  3.700  5.000  3.651  3.651  3.651 0.049 1 0 "[ ]" 1 
       517 1 11 GLU H   1 13 LYS H     4.400  4.000  4.400  4.594  4.594  4.594 0.194 1 0 "[ ]" 1 
       518 1 17 MET HA  1 20 PHE QD    3.700  2.900  3.700  3.809  3.809  3.809 0.109 1 0 "[ ]" 1 
       519 1 20 PHE QD  1 74 TRP QB    3.700  3.700  3.700  2.014  2.014  2.014 1.686 1 1  [+]  1 
       520 1 20 PHE HA  1 23 PHE QD    3.700  2.900  3.700  5.358  5.358  5.358 1.658 1 1  [+]  1 
       521 1 47 TYR QE  1 55 ILE MD    5.000  3.700  5.000  3.496  3.496  3.496 0.204 1 0 "[ ]" 1 
       522 1 47 TYR QD  1 55 ILE MD    5.000  3.700  5.000  2.411  2.411  2.411 1.289 1 1  [+]  1 
       523 1 23 PHE H   1 74 TRP HE1   5.000  3.700  5.000  4.244  4.244  4.244     . 0 0 "[ ]" 1 
       524 1 47 TYR QD  1 56 MET ME    5.000  3.700  5.000  3.709  3.709  3.709     . 0 0 "[ ]" 1 
       525 1 47 TYR QE  1 56 MET ME    5.000  3.700  5.000  5.082  5.082  5.082 0.082 1 0 "[ ]" 1 
       526 1 17 MET ME  1 20 PHE QD    2.900      .  2.900  2.484  2.484  2.484     . 0 0 "[ ]" 1 
       527 1 17 MET ME  1 20 PHE QE    2.900      .  2.900  3.882  3.882  3.882 0.982 1 1  [+]  1 
       528 1 17 MET ME  1 20 PHE HZ    5.000  3.700  5.000  5.056  5.056  5.056 0.056 1 0 "[ ]" 1 
       529 1  8 LEU QD  1  9 GLY QA        .  3.700  3.700  2.576  2.576  2.576 1.124 1 1  [+]  1 
       530 1 77 LEU MD1 1 81 TRP HE1   5.000  3.700  5.000  4.473  4.473  4.473     . 0 0 "[ ]" 1 
       531 1 77 LEU MD2 1 81 TRP HE1   5.000  3.700  5.000  4.857  4.857  4.857     . 0 0 "[ ]" 1 
       532 1 70 GLY H   1 71 PRO QD    5.000  3.700  5.000  3.549  3.549  3.549 0.151 1 0 "[ ]" 1 
       533 1 33 VAL QG  1 60 ARG H     2.900      .  2.900  1.881  1.881  1.881     . 0 0 "[ ]" 1 
       534 1 24 ASP HB2 1 29 ASN HD22  5.000  3.700  5.000  4.837  4.837  4.837     . 0 0 "[ ]" 1 
       535 1 24 ASP HB2 1 29 ASN HD21  5.000  3.700  5.000  3.696  3.696  3.696 0.004 1 0 "[ ]" 1 
       536 1 25 ARG QG  1 29 ASN HD21  5.000  3.700  5.000  5.498  5.498  5.498 0.498 1 0 "[ ]" 1 
       537 1 26 ASN QD  1 28 GLU QB    5.000  3.700  5.000  4.429  4.429  4.429     . 0 0 "[ ]" 1 
       538 1 32 PRO HA  1 68 ASN QD    5.000  3.700  5.000  4.833  4.833  4.833     . 0 0 "[ ]" 1 
       539 1 30 ILE MD  1 68 ASN QD    3.700  2.900  3.700  2.051  2.051  2.051 0.849 1 1  [+]  1 
       540 1 30 ILE MG  1 68 ASN QD    5.000  3.700  5.000  3.483  3.483  3.483 0.217 1 0 "[ ]" 1 
       541 1 13 LYS QD  1 16 CYS H     5.000  3.700  5.000  5.051  5.051  5.051 0.051 1 0 "[ ]" 1 
       542 1 16 CYS H   1 75 LEU QD    5.000  3.700  5.000  4.058  4.058  4.058     . 0 0 "[ ]" 1 
       543 1 40 LEU QD  1 43 LEU H     5.000  3.700  5.000  4.397  4.397  4.397     . 0 0 "[ ]" 1 
       544 1 20 PHE QE  1 31 ALA H     4.000  3.700  4.000  4.140  4.140  4.140 0.140 1 0 "[ ]" 1 
       545 1 20 PHE QD  1 31 ALA H     5.000  3.700  5.000  6.176  6.176  6.176 1.176 1 1  [+]  1 
       546 1 74 TRP HA  1 77 LEU H     3.600  3.200  3.600  3.831  3.831  3.831 0.231 1 0 "[ ]" 1 
       547 1 56 MET HA  1 58 GLU H     4.600  4.200  4.600  4.548  4.548  4.548     . 0 0 "[ ]" 1 
       548 1 47 TYR H   1 56 MET ME    3.700  2.900  3.700  3.472  3.472  3.472     . 0 0 "[ ]" 1 
       549 1 47 TYR H   1 48 THR H     5.000  3.700  5.000  3.691  3.691  3.691 0.009 1 0 "[ ]" 1 
       550 1 17 MET ME  1 20 PHE H     5.000  3.700  5.000  4.792  4.792  4.792     . 0 0 "[ ]" 1 
       551 1 22 ILE MG  1 23 PHE HZ    5.000  3.700  5.000  4.511  4.511  4.511     . 0 0 "[ ]" 1 
       552 1 22 ILE MG  1 23 PHE QE    3.700  2.900  3.700  2.627  2.627  2.627 0.273 1 0 "[ ]" 1 
       553 1 22 ILE MG  1 23 PHE H     5.000  3.700  5.000  3.556  3.556  3.556 0.144 1 0 "[ ]" 1 
       554 1 43 LEU QD  1 74 TRP HH2   5.000  3.700  5.000  3.898  3.898  3.898     . 0 0 "[ ]" 1 
       555 1 43 LEU QD  1 74 TRP HZ2   5.000  3.700  5.000  4.337  4.337  4.337     . 0 0 "[ ]" 1 
       556 1 54 ALA MB  1 81 TRP HH2   5.000  3.700  5.000  5.024  5.024  5.024 0.024 1 0 "[ ]" 1 
       557 1 54 ALA MB  1 81 TRP HZ2   3.700  2.900  3.700  3.592  3.592  3.592     . 0 0 "[ ]" 1 
       558 1 33 VAL HA  1 37 MET ME    5.000  3.700  5.000  3.188  3.188  3.188 0.512 1 1  [+]  1 
       559 1 61 GLY H   1 64 GLY QA    3.700  2.900  3.700  5.074  5.074  5.074 1.374 1 1  [+]  1 
       560 1 61 GLY H   1 62 PRO QD    5.000  3.700  5.000  4.193  4.193  4.193     . 0 0 "[ ]" 1 
       561 1 40 LEU QD  1 46 THR H     5.000  3.700  5.000  4.744  4.744  4.744     . 0 0 "[ ]" 1 
       562 1 60 ARG HA  1 68 ASN H     5.000  3.700  5.000  5.030  5.030  5.030 0.030 1 0 "[ ]" 1 
       563 1 59 ALA MB  1 77 LEU MD1   3.700  2.900  3.700  3.641  3.641  3.641     . 0 0 "[ ]" 1 
       564 1 59 ALA MB  1 77 LEU MD2   5.000  3.700  5.000  3.867  3.867  3.867     . 0 0 "[ ]" 1 
       565 1 31 ALA H   1 70 GLY QA    3.700  2.900  3.700  2.841  2.841  2.841 0.059 1 0 "[ ]" 1 
       566 1 31 ALA H   1 32 PRO HA    5.000  3.700  5.000  4.950  4.950  4.950     . 0 0 "[ ]" 1 
       567 1 19 ILE HB  1 74 TRP HE1   5.000  3.700  5.000  5.023  5.023  5.023 0.023 1 0 "[ ]" 1 
       568 1 19 ILE MD  1 74 TRP HE1   5.000  3.700  5.000  4.058  4.058  4.058     . 0 0 "[ ]" 1 
       569 1 19 ILE MG  1 74 TRP HE1   2.900      .  2.900  2.946  2.946  2.946 0.046 1 0 "[ ]" 1 
       570 1 19 ILE QG  1 74 TRP HE1   3.700  2.900  3.700  2.378  2.378  2.378 0.522 1 1  [+]  1 
       571 1 19 ILE MD  1 74 TRP HH2   3.700  2.900  3.700  3.420  3.420  3.420     . 0 0 "[ ]" 1 
       572 1 19 ILE MD  1 74 TRP HZ3   5.000  3.700  5.000  5.199  5.199  5.199 0.199 1 0 "[ ]" 1 
       573 1 19 ILE MD  1 74 TRP HZ2   2.900      .  2.900  2.445  2.445  2.445     . 0 0 "[ ]" 1 
       574 1 19 ILE MD  1 39 MET H     5.000  3.700  5.000  4.198  4.198  4.198     . 0 0 "[ ]" 1 
       575 1 19 ILE MD  1 38 ASP QB    3.700  3.700  3.700  4.479  4.479  4.479 0.779 1 1  [+]  1 
       576 1 23 PHE QD  1 38 ASP QB    2.900  2.900  2.900  4.288  4.288  4.288 1.388 1 1  [+]  1 
       577 1 20 PHE QD  1 75 LEU QB    3.700  2.900  3.700  3.405  3.405  3.405     . 0 0 "[ ]" 1 
       578 1 20 PHE QD  1 75 LEU HG    3.700  2.900  3.700  5.147  5.147  5.147 1.447 1 1  [+]  1 
       579 1 30 ILE HB  1 70 GLY H     3.700  2.900  3.700  4.214  4.214  4.214 0.514 1 1  [+]  1 
       580 1 69 ILE HB  1 70 GLY H     2.900      .  2.900  3.395  3.395  3.395 0.495 1 0 "[ ]" 1 
       581 1 69 ILE QG  1 70 GLY H     5.000  3.700  5.000  4.094  4.094  4.094     . 0 0 "[ ]" 1 
       582 1 69 ILE MG  1 70 GLY H     5.000  3.700  5.000  3.951  3.951  3.951     . 0 0 "[ ]" 1 
       583 1 30 ILE H   1 70 GLY QA    5.000  3.700  5.000  3.785  3.785  3.785     . 0 0 "[ ]" 1 
       584 1 31 ALA H   1 69 ILE MG    5.000  3.700  5.000  5.029  5.029  5.029 0.029 1 0 "[ ]" 1 
       585 1 31 ALA HA  1 69 ILE H     5.000  3.700  5.000  4.424  4.424  4.424     . 0 0 "[ ]" 1 
       586 1 52 THR HG1 1 81 TRP HB2   5.000  3.700  5.000  4.169  4.169  4.169     . 0 0 "[ ]" 1 
       587 1 52 THR HG1 1 81 TRP HB3   3.700  2.900  3.700  3.312  3.312  3.312     . 0 0 "[ ]" 1 
       588 1 18 LYS HA  1 21 ASP QB    3.700  3.700  3.700  2.581  2.581  2.581 1.119 1 1  [+]  1 
       589 1 11 GLU HA  1 14 ASP QB    5.000  3.700  5.000  3.294  3.294  3.294 0.406 1 0 "[ ]" 1 
       590 1 14 ASP HA  1 17 MET HB2   5.000  3.700  5.000  3.848  3.848  3.848     . 0 0 "[ ]" 1 
       591 1 14 ASP HA  1 17 MET HB3   5.000  3.700  5.000  3.697  3.697  3.697 0.003 1 0 "[ ]" 1 
       592 1 21 ASP HA  1 23 PHE H     4.600  4.200  4.600  4.614  4.614  4.614 0.014 1 0 "[ ]" 1 
       593 1 19 ILE HA  1 43 LEU QD        .  3.700  3.700  3.157  3.157  3.157 0.543 1 1  [+]  1 
       594 1 19 ILE QG  1 43 LEU QD    5.000  3.700  5.000  2.965  2.965  2.965 0.735 1 1  [+]  1 
       595 1 23 PHE QE  1 35 ASP QB    5.000  3.700  5.000  3.479  3.479  3.479 0.221 1 0 "[ ]" 1 
       596 1 56 MET HA  1 59 ALA MB    3.700  2.900  3.700  3.421  3.421  3.421     . 0 0 "[ ]" 1 
       597 1 30 ILE HA  1 71 PRO QD    5.000  3.700  5.000  4.189  4.189  4.189     . 0 0 "[ ]" 1 
       598 1 29 ASN HB2 1 71 PRO QD    5.000  3.700  5.000  3.368  3.368  3.368 0.332 1 0 "[ ]" 1 
       599 1 47 TYR QE  1 81 TRP HE3   3.700  2.900  3.700  5.276  5.276  5.276 1.576 1 1  [+]  1 
       600 1 47 TYR QD  1 81 TRP HE3   5.000  3.700  5.000  3.817  3.817  3.817     . 0 0 "[ ]" 1 
       601 1 47 TYR QD  1 81 TRP HH2   5.000  3.700  5.000  6.769  6.769  6.769 1.769 1 1  [+]  1 
       602 1 23 PHE QD  1 74 TRP HH2   5.000  3.700  5.000  4.192  4.192  4.192     . 0 0 "[ ]" 1 
       603 1 23 PHE QD  1 74 TRP HZ3   5.000  3.700  5.000  5.985  5.985  5.985 0.985 1 1  [+]  1 
       604 1 20 PHE QD  1 74 TRP H     5.000  3.700  5.000  3.871  3.871  3.871     . 0 0 "[ ]" 1 
       605 1 20 PHE QD  1 74 TRP HE1   2.900      .  2.900  3.766  3.766  3.766 0.866 1 1  [+]  1 
       606 1 47 TYR QD  1 52 THR H     5.000  3.700  5.000  5.803  5.803  5.803 0.803 1 1  [+]  1 
       607 1 48 THR H   1 81 TRP HZ3   5.000  3.700  5.000  3.702  3.702  3.702     . 0 0 "[ ]" 1 
       608 1 24 ASP HA  1 28 GLU HA    5.000  3.700  5.000  5.560  5.560  5.560 0.560 1 1  [+]  1 
       609 1 52 THR HA  1 56 MET ME    3.700  2.900  3.700  3.769  3.769  3.769 0.069 1 0 "[ ]" 1 
       610 1 47 TYR HA  1 56 MET ME    5.000  3.700  5.000  5.254  5.254  5.254 0.254 1 0 "[ ]" 1 
       611 1 52 THR HG1 1 56 MET ME    3.700  2.900  3.700  2.010  2.010  2.010 0.890 1 1  [+]  1 
       612 1 17 MET ME  1 75 LEU QD    5.000  3.700  5.000  2.243  2.243  2.243 1.457 1 1  [+]  1 
       613 1 34 SER HA  1 37 MET ME    3.700  2.900  3.700  3.714  3.714  3.714 0.014 1 0 "[ ]" 1 
       614 1 34 SER QB  1 37 MET ME    5.000  3.700  5.000  5.083  5.083  5.083 0.083 1 0 "[ ]" 1 
       615 1 22 ILE MD  1 42 LYS QE    5.000  3.700  5.000  5.168  5.168  5.168 0.168 1 0 "[ ]" 1 
       616 1 22 ILE MG  1 42 LYS QE    5.000  3.700  5.000  5.097  5.097  5.097 0.097 1 0 "[ ]" 1 
       617 1 36 THR H   1 59 ALA MB    5.000  3.700  5.000  4.624  4.624  4.624     . 0 0 "[ ]" 1 
       618 1 20 PHE QE  1 30 ILE HA    5.000  3.700  5.000  4.715  4.715  4.715     . 0 0 "[ ]" 1 
       619 1 20 PHE QD  1 24 ASP H     5.000  3.700  5.000  5.727  5.727  5.727 0.727 1 1  [+]  1 
       620 1 32 PRO HD3 1 68 ASN HA    5.000  3.700  5.000  4.546  4.546  4.546     . 0 0 "[ ]" 1 
       621 1 32 PRO HB3 1 68 ASN HA    3.700  2.900  3.700  3.112  3.112  3.112     . 0 0 "[ ]" 1 
       622 1 32 PRO HA  1 68 ASN HB2   3.700  2.900  3.700  3.801  3.801  3.801 0.101 1 0 "[ ]" 1 
       623 1 32 PRO HA  1 68 ASN HB3   2.900      .  2.900  2.277  2.277  2.277     . 0 0 "[ ]" 1 
       624 1 23 PHE QD  1 39 MET H     3.700  2.900  3.700  4.386  4.386  4.386 0.686 1 1  [+]  1 
       625 1 23 PHE QE  1 39 MET H     2.900      .  2.900  2.806  2.806  2.806     . 0 0 "[ ]" 1 
       626 1 55 ILE HA  1 77 LEU MD1   2.900      .  2.900  2.350  2.350  2.350     . 0 0 "[ ]" 1 
       627 1 55 ILE HA  1 77 LEU MD2   3.700  2.900  3.700  2.976  2.976  2.976     . 0 0 "[ ]" 1 
       628 1 46 THR HA  1 47 TYR QE    5.000  3.700  5.000  6.025  6.025  6.025 1.025 1 1  [+]  1 
       629 1 46 THR HA  1 47 TYR QD    3.700  2.900  3.700  5.268  5.268  5.268 1.568 1 1  [+]  1 
       630 1 55 ILE HB  1 81 TRP HD1   6.000  3.700  6.000  6.003  6.003  6.003 0.003 1 0 "[ ]" 1 
       631 1 13 LYS HA  1 82 VAL QG    5.000  3.700  5.000  4.928  4.928  4.928     . 0 0 "[ ]" 1 
       632 1 13 LYS QG  1 82 VAL QG    5.000  3.700  5.000  5.476  5.476  5.476 0.476 1 0 "[ ]" 1 
       633 1 20 PHE QE  1 70 GLY H     5.000  3.700  5.000  5.332  5.332  5.332 0.332 1 0 "[ ]" 1 
       634 1 75 LEU QD  1 79 SER H     5.000  3.700  5.000  2.731  2.731  2.731 0.969 1 1  [+]  1 
       635 1 71 PRO QD  1 72 GLU H     3.700  3.700  3.700  2.944  2.944  2.944 0.756 1 1  [+]  1 
       636 1 19 ILE MD  1 40 LEU H     5.000  3.700  5.000  5.101  5.101  5.101 0.101 1 0 "[ ]" 1 
       637 1 36 THR H   1 74 TRP HZ3   5.000  3.700  5.000  5.159  5.159  5.159 0.159 1 0 "[ ]" 1 
       638 1 54 ALA MB  1 81 TRP HE1   3.700  2.900  3.700  3.174  3.174  3.174     . 0 0 "[ ]" 1 
       639 1 40 LEU QD  1 74 TRP HH2   5.000  3.700  5.000  2.886  2.886  2.886 0.814 1 1  [+]  1 
       640 1 20 PHE QE  1 29 ASN HA    2.900      .  2.900  2.802  2.802  2.802     . 0 0 "[ ]" 1 
       641 1 33 VAL H   1 60 ARG H     5.000  3.700  5.000  4.411  4.411  4.411     . 0 0 "[ ]" 1 
       642 1 70 GLY QA  1 71 PRO QD    2.900      .  2.900  1.920  1.920  1.920     . 0 0 "[ ]" 1 
       643 1 20 PHE QE  1 69 ILE MD    5.000  3.700  5.000  4.761  4.761  4.761     . 0 0 "[ ]" 1 
       644 1 15 GLU QB  1 47 TYR QE    5.000  3.700  5.000  5.869  5.869  5.869 0.869 1 1  [+]  1 
       645 1 39 MET H   1 74 TRP HH2   5.000  3.700  5.000  4.499  4.499  4.499     . 0 0 "[ ]" 1 
       646 1 19 ILE QG  1 39 MET H     5.000  3.700  5.000  5.720  5.720  5.720 0.720 1 1  [+]  1 
       647 1 40 LEU QD  1 47 TYR QE    5.000  3.700  5.000  2.104  2.104  2.104 1.596 1 1  [+]  1 
       648 1 12 GLU QB  1 47 TYR QE    5.000  3.700  5.000  4.865  4.865  4.865     . 0 0 "[ ]" 1 
       649 1 39 MET HA  1 74 TRP HH2   5.000  3.700  5.000  4.451  4.451  4.451     . 0 0 "[ ]" 1 
       650 1 23 PHE QD  1 35 ASP QB    3.700  2.900  3.700  1.927  1.927  1.927 0.973 1 1  [+]  1 
       651 1 33 VAL QG  1 59 ALA MB    2.900      .  2.900  2.473  2.473  2.473     . 0 0 "[ ]" 1 
       652 1 33 VAL HA  1 59 ALA MB    3.700  2.900  3.700  3.045  3.045  3.045     . 0 0 "[ ]" 1 
       653 1 17 MET ME  1 72 GLU HB3   5.000  3.700  5.000  4.909  4.909  4.909     . 0 0 "[ ]" 1 
       654 1 17 MET ME  1 72 GLU HB2   5.000  3.700  5.000  5.002  5.002  5.002 0.002 1 0 "[ ]" 1 
       655 1 59 ALA H   1 77 LEU MD1   5.000  3.700  5.000  3.789  3.789  3.789     . 0 0 "[ ]" 1 
       656 1 59 ALA H   1 77 LEU MD2   5.000  3.700  5.000  4.849  4.849  4.849     . 0 0 "[ ]" 1 
       657 1 59 ALA H   1 73 GLU QG    5.000  3.700  5.000  5.597  5.597  5.597 0.597 1 1  [+]  1 
       658 1 33 VAL H   1 61 GLY QA    6.000  3.700  6.000  7.303  7.303  7.303 1.303 1 1  [+]  1 
       659 1 33 VAL H   1 60 ARG HB2   3.700  2.900  3.700  3.375  3.375  3.375     . 0 0 "[ ]" 1 
       660 1 33 VAL H   1 60 ARG HB3   5.000  3.700  5.000  5.105  5.105  5.105 0.105 1 0 "[ ]" 1 
       661 1 20 PHE HZ  1 24 ASP HA    5.000  3.700  5.000  4.715  4.715  4.715     . 0 0 "[ ]" 1 
       662 1 23 PHE HZ  1 38 ASP HA    5.000  3.700  5.000  5.107  5.107  5.107 0.107 1 0 "[ ]" 1 
       663 1 23 PHE HZ  1 35 ASP HA    5.000  3.700  5.000  4.848  4.848  4.848     . 0 0 "[ ]" 1 
       664 1 23 PHE HZ  1 38 ASP QB    3.700  2.900  3.700  2.773  2.773  2.773 0.127 1 0 "[ ]" 1 
       665 1 23 PHE QE  1 38 ASP QB    2.900      .  2.900  2.279  2.279  2.279     . 0 0 "[ ]" 1 
       666 1 48 THR H   1 52 THR H     5.000  3.700  5.000  3.708  3.708  3.708     . 0 0 "[ ]" 1 
       667 1 47 TYR QB  1 52 THR H     5.000  3.700  5.000  4.111  4.111  4.111     . 0 0 "[ ]" 1 
       668 1 47 TYR QD  1 52 THR HG1   2.900      .  2.900  1.880  1.880  1.880     . 0 0 "[ ]" 1 
       669 1 61 GLY QA  1 67 LYS HA    5.000  3.700  5.000  5.121  5.121  5.121 0.121 1 0 "[ ]" 1 
       670 1 16 CYS H   1 43 LEU QD    5.000  3.700  5.000  4.303  4.303  4.303     . 0 0 "[ ]" 1 
       671 1 48 THR H   1 51 GLU H     6.000  3.700  6.000  5.897  5.897  5.897     . 0 0 "[ ]" 1 
       672 1  9 GLY QA  1 13 LYS H     5.000  3.700  5.000  6.160  6.160  6.160 1.160 1 1  [+]  1 
       673 1 20 PHE HZ  1 31 ALA H     5.000  3.700  5.000  4.489  4.489  4.489     . 0 0 "[ ]" 1 
       674 1 32 PRO QG  1 35 ASP H     2.900      .  2.900  3.070  3.070  3.070 0.170 1 0 "[ ]" 1 
       675 1 32 PRO HB3 1 35 ASP H     5.000  3.700  5.000  5.038  5.038  5.038 0.038 1 0 "[ ]" 1 
       676 1 32 PRO HB2 1 35 ASP H     5.000  3.700  5.000  3.696  3.696  3.696 0.004 1 0 "[ ]" 1 
       677 1 32 PRO HD2 1 35 ASP H     5.000  3.700  5.000  3.653  3.653  3.653 0.047 1 0 "[ ]" 1 
       678 1 36 THR HG1 1 59 ALA MB    3.700  2.900  3.700  2.382  2.382  2.382 0.518 1 1  [+]  1 
       679 1 36 THR HG1 1 55 ILE MG    2.900      .  2.900  2.503  2.503  2.503     . 0 0 "[ ]" 1 
       680 1 16 CYS QB  1 75 LEU QD    3.700  3.700  3.700  2.512  2.512  2.512 1.188 1 1  [+]  1 
       681 1 17 MET QG  1 75 LEU QD    5.000  3.700  5.000  2.787  2.787  2.787 0.913 1 1  [+]  1 
       682 1 13 LYS HA  1 75 LEU QD    5.000  3.700  5.000  2.624  2.624  2.624 1.076 1 1  [+]  1 
       683 1 17 MET ME  1 20 PHE HA    5.000  3.700  5.000  4.712  4.712  4.712     . 0 0 "[ ]" 1 
       684 1 17 MET ME  1 20 PHE QB    3.700  2.900  3.700  2.533  2.533  2.533 0.367 1 0 "[ ]" 1 
       685 1 46 THR HA  1 56 MET ME    5.000  3.700  5.000  3.399  3.399  3.399 0.301 1 0 "[ ]" 1 
       686 1 46 THR HB  1 56 MET ME    5.000  3.700  5.000  4.381  4.381  4.381     . 0 0 "[ ]" 1 
       687 1 47 TYR QB  1 56 MET ME    2.900      .  2.900  3.188  3.188  3.188 0.288 1 0 "[ ]" 1 
       688 1 40 LEU QD  1 55 ILE MD    3.700  2.900  3.700  2.855  2.855  2.855 0.045 1 0 "[ ]" 1 
       689 1 40 LEU QD  1 55 ILE MG    3.700  2.900  3.700  2.342  2.342  2.342 0.558 1 1  [+]  1 
       690 1 40 LEU HG  1 74 TRP HH2   5.000  3.700  5.000  5.922  5.922  5.922 0.922 1 1  [+]  1 
       691 1 40 LEU HG  1 74 TRP HZ3   5.000  3.700  5.000  5.196  5.196  5.196 0.196 1 0 "[ ]" 1 
       692 1 36 THR HG1 1 74 TRP HZ3   3.700  2.900  3.700  2.081  2.081  2.081 0.819 1 1  [+]  1 
       693 1 74 TRP HE3 1 77 LEU MD2   3.700  2.900  3.700  3.431  3.431  3.431     . 0 0 "[ ]" 1 
       694 1 74 TRP HE3 1 77 LEU MD1   5.000  3.700  5.000  4.883  4.883  4.883     . 0 0 "[ ]" 1 
       695 1 22 ILE MD  1 23 PHE QE    3.700  2.900  3.700  3.175  3.175  3.175     . 0 0 "[ ]" 1 
       696 1 22 ILE HB  1 23 PHE QE    3.700  2.900  3.700  2.876  2.876  2.876 0.024 1 0 "[ ]" 1 
       697 1 22 ILE HB  1 23 PHE QD    2.900      .  2.900  2.056  2.056  2.056     . 0 0 "[ ]" 1 
       698 1 31 ALA MB  1 69 ILE H     5.000  3.700  5.000  3.591  3.591  3.591 0.109 1 0 "[ ]" 1 
       699 1 30 ILE HA  1 31 ALA MB    5.000  3.700  5.000  4.050  4.050  4.050     . 0 0 "[ ]" 1 
       700 1 59 ALA MB  1 74 TRP HZ3   5.000  3.700  5.000  4.589  4.589  4.589     . 0 0 "[ ]" 1 
       701 1 33 VAL QG  1 60 ARG HB2   2.900      .  2.900  1.738  1.738  1.738 0.062 1 0 "[ ]" 1 
       702 1 33 VAL QG  1 60 ARG HB3   2.900      .  2.900  2.640  2.640  2.640     . 0 0 "[ ]" 1 
       703 1 12 GLU QB  1 82 VAL QG    2.900      .  2.900  2.064  2.064  2.064     . 0 0 "[ ]" 1 
       704 1 20 PHE QE  1 70 GLY QA    2.900  2.900  2.900  3.440  3.440  3.440 0.540 1 1  [+]  1 
       705 1 40 LEU QD  1 56 MET ME    2.900  2.900  2.900  2.775  2.775  2.775 0.125 1 0 "[ ]" 1 
       706 1 36 THR HG1 1 56 MET HA    2.900      .  2.900  2.009  2.009  2.009     . 0 0 "[ ]" 1 
       707 1 20 PHE QE  1 71 PRO QD    3.700  2.900  3.700  4.487  4.487  4.487 0.787 1 1  [+]  1 
       708 1 18 LYS H   1 71 PRO HA   20.000 10.000 20.000 10.757 10.757 10.757     . 0 0 "[ ]" 1 
       709 1 47 TYR QE  1 82 VAL QG    5.000  3.700  5.000  2.638  2.638  2.638 1.062 1 1  [+]  1 
       710 1 47 TYR QD  1 81 TRP HZ3   5.000  3.700  5.000  4.913  4.913  4.913     . 0 0 "[ ]" 1 
       711 1 19 ILE MD  1 39 MET HB3   3.700  2.900  3.700  3.706  3.706  3.706 0.006 1 0 "[ ]" 1 
       712 1 19 ILE MD  1 39 MET HB2   3.700  2.900  3.700  3.686  3.686  3.686     . 0 0 "[ ]" 1 
       713 1 16 CYS QB  1 17 MET ME    5.000  3.700  5.000  4.908  4.908  4.908     . 0 0 "[ ]" 1 
       714 1 58 GLU HG3 1 77 LEU MD1   3.700  2.900  3.700  2.688  2.688  2.688 0.212 1 0 "[ ]" 1 
       715 1 58 GLU HG2 1 77 LEU MD1   3.700  2.900  3.700  2.782  2.782  2.782 0.118 1 0 "[ ]" 1 
       716 1 58 GLU HG3 1 77 LEU MD2   5.000  3.700  5.000  4.666  4.666  4.666     . 0 0 "[ ]" 1 
       717 1 58 GLU HG2 1 77 LEU MD2   5.000  3.700  5.000  4.358  4.358  4.358     . 0 0 "[ ]" 1 
       718 1 37 MET ME  1 56 MET ME    5.000  3.700  5.000  4.806  4.806  4.806     . 0 0 "[ ]" 1 
       719 1 40 LEU HA  1 45 GLN H     3.700  2.900  3.700  3.765  3.765  3.765 0.065 1 0 "[ ]" 1 
       720 1 38 ASP HA  1 41 THR HB    3.700  2.900  3.700  3.150  3.150  3.150     . 0 0 "[ ]" 1 
       721 1 40 LEU HA  1 44 GLY H     3.700  2.900  3.700  3.834  3.834  3.834 0.134 1 0 "[ ]" 1 
       722 1 40 LEU H   1 43 LEU QD    5.000  3.700  5.000  4.482  4.482  4.482     . 0 0 "[ ]" 1 
       723 1 60 ARG HA  1 67 LYS HA    5.000  3.700  5.000  5.086  5.086  5.086 0.086 1 0 "[ ]" 1 
       724 1 60 ARG HA  1 68 ASN HA    5.000  3.700  5.000  3.694  3.694  3.694 0.006 1 0 "[ ]" 1 
       725 1 13 LYS H   1 63 LYS HA   35.000 20.000 35.000 31.105 31.105 31.105     . 0 0 "[ ]" 1 
       726 1 53 GLU QG  1 56 MET ME    5.000  3.700  5.000  4.001  4.001  4.001     . 0 0 "[ ]" 1 
       727 1 73 GLU HA  1 76 THR HG1   2.900      .  2.900  1.823  1.823  1.823     . 0 0 "[ ]" 1 
       728 1 64 GLY QA  1 65 ASP QB    5.000  3.700  5.000  4.752  4.752  4.752     . 0 0 "[ ]" 1 
       729 1 61 GLY QA  1 62 PRO QD    2.900      .  2.900  1.957  1.957  1.957     . 0 0 "[ ]" 1 
       730 1 37 MET ME  1 40 LEU QD    5.000  3.700  5.000  4.143  4.143  4.143     . 0 0 "[ ]" 1 
       731 1 36 THR HG1 1 37 MET ME    3.700  2.900  3.700  2.392  2.392  2.392 0.508 1 1  [+]  1 
       732 1 37 MET ME  1 59 ALA MB    5.000  3.700  5.000  4.107  4.107  4.107     . 0 0 "[ ]" 1 
       733 1 11 GLU QB  1 14 ASP H     5.000  3.700  5.000  3.279  3.279  3.279 0.421 1 0 "[ ]" 1 
       734 1 19 ILE QG  1 23 PHE QE    3.700  2.900  3.700  4.218  4.218  4.218 0.518 1 1  [+]  1 
       735 1 31 ALA MB  1 69 ILE QG    5.000  3.700  5.000  2.743  2.743  2.743 0.957 1 1  [+]  1 
       736 1 69 ILE MG  1 73 GLU QG    2.900      .  2.900  2.059  2.059  2.059     . 0 0 "[ ]" 1 
       737 1 69 ILE MG  1 73 GLU HB3   3.700  2.900  3.700  3.214  3.214  3.214     . 0 0 "[ ]" 1 
       738 1 32 PRO HA  1 67 LYS HA    6.000  3.700  6.000  6.099  6.099  6.099 0.099 1 0 "[ ]" 1 
       739 1 59 ALA MB  1 73 GLU QG    5.000  3.700  5.000  4.103  4.103  4.103     . 0 0 "[ ]" 1 
       740 1 59 ALA MB  1 69 ILE MD    3.700  2.900  3.700  2.051  2.051  2.051 0.849 1 1  [+]  1 
       741 1 69 ILE QG  1 74 TRP QB    2.900      .  2.900  1.820  1.820  1.820     . 0 0 "[ ]" 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              64
    _Distance_constraint_stats_list.Viol_count                    28
    _Distance_constraint_stats_list.Viol_total                    2.058
    _Distance_constraint_stats_list.Viol_max                      0.211
    _Distance_constraint_stats_list.Viol_rms                      0.0541
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0322
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0735
    _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 11 GLU 0.000 0.000 . 0 "[ ]" 
       1 12 GLU 0.042 0.042 1 0 "[ ]" 
       1 13 LYS 0.000 0.000 . 0 "[ ]" 
       1 14 ASP 0.009 0.009 1 0 "[ ]" 
       1 15 GLU 0.000 0.000 . 0 "[ ]" 
       1 16 CYS 0.223 0.109 1 0 "[ ]" 
       1 17 MET 0.059 0.059 1 0 "[ ]" 
       1 18 LYS 0.095 0.086 1 0 "[ ]" 
       1 19 ILE 0.051 0.051 1 0 "[ ]" 
       1 20 PHE 0.180 0.109 1 0 "[ ]" 
       1 21 ASP 0.059 0.059 1 0 "[ ]" 
       1 22 ILE 0.086 0.086 1 0 "[ ]" 
       1 23 PHE 0.051 0.051 1 0 "[ ]" 
       1 24 ASP 0.000 0.000 . 0 "[ ]" 
       1 29 ASN 0.000 0.000 . 0 "[ ]" 
       1 31 ALA 0.080 0.078 1 0 "[ ]" 
       1 33 VAL 0.000 0.000 . 0 "[ ]" 
       1 34 SER 0.158 0.092 1 0 "[ ]" 
       1 35 ASP 0.000 0.000 . 0 "[ ]" 
       1 36 THR 0.000 0.000 . 0 "[ ]" 
       1 37 MET 0.149 0.090 1 0 "[ ]" 
       1 38 ASP 0.158 0.092 1 0 "[ ]" 
       1 39 MET 0.000 0.000 . 0 "[ ]" 
       1 40 LEU 0.000 0.000 . 0 "[ ]" 
       1 41 THR 0.149 0.090 1 0 "[ ]" 
       1 42 LYS 0.000 0.000 . 0 "[ ]" 
       1 50 ARG 0.068 0.034 1 0 "[ ]" 
       1 51 GLU 0.342 0.175 1 0 "[ ]" 
       1 52 THR 0.000 0.000 . 0 "[ ]" 
       1 53 GLU 0.000 0.000 . 0 "[ ]" 
       1 54 ALA 0.077 0.034 1 0 "[ ]" 
       1 55 ILE 0.746 0.211 1 0 "[ ]" 
       1 56 MET 0.000 0.000 . 0 "[ ]" 
       1 57 LYS 0.000 0.000 . 0 "[ ]" 
       1 58 GLU 0.009 0.009 1 0 "[ ]" 
       1 59 ALA 0.403 0.211 1 0 "[ ]" 
       1 69 ILE 0.080 0.078 1 0 "[ ]" 
       1 72 GLU 0.000 0.000 . 0 "[ ]" 
       1 73 GLU 0.000 0.000 . 0 "[ ]" 
       1 74 TRP 0.160 0.100 1 0 "[ ]" 
       1 75 LEU 0.205 0.166 1 0 "[ ]" 
       1 76 THR 0.018 0.018 1 0 "[ ]" 
       1 77 LEU 0.007 0.007 1 0 "[ ]" 
       1 78 CYS 0.187 0.100 1 0 "[ ]" 
       1 79 SER 0.209 0.166 1 0 "[ ]" 
       1 80 LYS 0.018 0.018 1 0 "[ ]" 
       1 81 TRP 0.007 0.007 1 0 "[ ]" 
       1 82 VAL 0.027 0.027 1 0 "[ ]" 
       1 83 ARG 0.004 0.004 1 0 "[ ]" 
    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 24 ASP OD1 1 29 ASN H .     . 2.300 2.143 2.143 2.143     . 0 0 "[ ]" 2 
        2 1 24 ASP OD1 1 29 ASN N . 2.800 3.300 2.983 2.983 2.983     . 0 0 "[ ]" 2 
        3 1 31 ALA O   1 69 ILE H .     . 2.000 1.722 1.722 1.722 0.078 1 0 "[ ]" 2 
        4 1 31 ALA O   1 69 ILE N . 2.700 3.000 2.742 2.742 2.742     . 0 0 "[ ]" 2 
        5 1 31 ALA H   1 69 ILE O .     . 2.000 1.798 1.798 1.798 0.002 1 0 "[ ]" 2 
        6 1 31 ALA N   1 69 ILE O . 2.700 3.000 2.796 2.796 2.796     . 0 0 "[ ]" 2 
        7 1 11 GLU O   1 15 GLU H .     . 2.000 1.930 1.930 1.930     . 0 0 "[ ]" 2 
        8 1 11 GLU O   1 15 GLU N . 2.700 3.000 2.952 2.952 2.952     . 0 0 "[ ]" 2 
        9 1 12 GLU O   1 16 CYS H .     . 2.000 1.758 1.758 1.758 0.042 1 0 "[ ]" 2 
       10 1 12 GLU O   1 16 CYS N . 2.700 3.000 2.758 2.758 2.758     . 0 0 "[ ]" 2 
       11 1 13 LYS O   1 17 MET H .     . 2.000 1.964 1.964 1.964     . 0 0 "[ ]" 2 
       12 1 13 LYS O   1 17 MET N . 2.700 3.000 2.987 2.987 2.987     . 0 0 "[ ]" 2 
       13 1 14 ASP O   1 18 LYS H .     . 2.000 1.791 1.791 1.791 0.009 1 0 "[ ]" 2 
       14 1 14 ASP O   1 18 LYS N . 2.700 3.000 2.733 2.733 2.733     . 0 0 "[ ]" 2 
       15 1 15 GLU O   1 19 ILE H .     . 2.000 1.884 1.884 1.884     . 0 0 "[ ]" 2 
       16 1 15 GLU O   1 19 ILE N . 2.700 3.000 2.861 2.861 2.861     . 0 0 "[ ]" 2 
       17 1 16 CYS O   1 20 PHE H .     . 2.000 2.109 2.109 2.109 0.109 1 0 "[ ]" 2 
       18 1 16 CYS O   1 20 PHE N . 2.700 3.000 3.071 3.071 3.071 0.071 1 0 "[ ]" 2 
       19 1 17 MET O   1 21 ASP H .     . 2.000 2.059 2.059 2.059 0.059 1 0 "[ ]" 2 
       20 1 17 MET O   1 21 ASP N . 2.700 3.000 2.857 2.857 2.857     . 0 0 "[ ]" 2 
       21 1 18 LYS O   1 22 ILE H .     . 2.000 2.086 2.086 2.086 0.086 1 0 "[ ]" 2 
       22 1 18 LYS O   1 22 ILE N . 2.700 3.000 2.812 2.812 2.812     . 0 0 "[ ]" 2 
       23 1 19 ILE O   1 23 PHE H .     . 2.000 1.749 1.749 1.749 0.051 1 0 "[ ]" 2 
       24 1 19 ILE O   1 23 PHE N . 2.700 3.000 2.738 2.738 2.738     . 0 0 "[ ]" 2 
       25 1 33 VAL O   1 37 MET H .     . 2.000 1.986 1.986 1.986     . 0 0 "[ ]" 2 
       26 1 33 VAL O   1 37 MET N . 2.700 3.000 2.943 2.943 2.943     . 0 0 "[ ]" 2 
       27 1 34 SER O   1 38 ASP H .     . 2.000 2.066 2.066 2.066 0.066 1 0 "[ ]" 2 
       28 1 34 SER O   1 38 ASP N . 2.700 3.000 3.092 3.092 3.092 0.092 1 0 "[ ]" 2 
       29 1 35 ASP O   1 39 MET H .     . 2.000 2.000 2.000 2.000     . 0 0 "[ ]" 2 
       30 1 35 ASP O   1 39 MET N . 2.700 3.000 2.905 2.905 2.905     . 0 0 "[ ]" 2 
       31 1 36 THR O   1 40 LEU H .     . 2.000 1.951 1.951 1.951     . 0 0 "[ ]" 2 
       32 1 36 THR O   1 40 LEU N . 2.700 3.000 2.958 2.958 2.958     . 0 0 "[ ]" 2 
       33 1 37 MET O   1 41 THR H .     . 2.000 2.090 2.090 2.090 0.090 1 0 "[ ]" 2 
       34 1 37 MET O   1 41 THR N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2 
       35 1 38 ASP O   1 42 LYS H .     . 2.000 1.912 1.912 1.912     . 0 0 "[ ]" 2 
       36 1 38 ASP O   1 42 LYS N . 2.700 3.000 2.804 2.804 2.804     . 0 0 "[ ]" 2 
       37 1 50 ARG O   1 54 ALA H .     . 2.000 2.033 2.033 2.033 0.033 1 0 "[ ]" 2 
       38 1 50 ARG O   1 54 ALA N . 2.700 3.000 3.034 3.034 3.034 0.034 1 0 "[ ]" 2 
       39 1 51 GLU O   1 55 ILE H .     . 2.000 2.175 2.175 2.175 0.175 1 0 "[ ]" 2 
       40 1 51 GLU O   1 55 ILE N . 2.700 3.000 3.168 3.168 3.168 0.168 1 0 "[ ]" 2 
       41 1 52 THR O   1 56 MET H .     . 2.000 1.950 1.950 1.950     . 0 0 "[ ]" 2 
       42 1 52 THR O   1 56 MET N . 2.700 3.000 2.967 2.967 2.967     . 0 0 "[ ]" 2 
       43 1 53 GLU O   1 57 LYS H .     . 2.000 1.834 1.834 1.834     . 0 0 "[ ]" 2 
       44 1 53 GLU O   1 57 LYS N . 2.700 3.000 2.833 2.833 2.833     . 0 0 "[ ]" 2 
       45 1 54 ALA O   1 58 GLU H .     . 2.000 2.009 2.009 2.009 0.009 1 0 "[ ]" 2 
       46 1 54 ALA O   1 58 GLU N . 2.700 3.000 2.993 2.993 2.993     . 0 0 "[ ]" 2 
       47 1 55 ILE O   1 59 ALA H .     . 2.000 2.192 2.192 2.192 0.192 1 0 "[ ]" 2 
       48 1 55 ILE O   1 59 ALA N . 2.700 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 2 
       49 1 72 GLU O   1 76 THR H .     . 2.000 1.873 1.873 1.873     . 0 0 "[ ]" 2 
       50 1 72 GLU O   1 76 THR N . 2.700 3.000 2.878 2.878 2.878     . 0 0 "[ ]" 2 
       51 1 73 GLU O   1 77 LEU H .     . 2.000 1.805 1.805 1.805     . 0 0 "[ ]" 2 
       52 1 73 GLU O   1 77 LEU N . 2.700 3.000 2.727 2.727 2.727     . 0 0 "[ ]" 2 
       53 1 74 TRP O   1 78 CYS H .     . 2.000 2.100 2.100 2.100 0.100 1 0 "[ ]" 2 
       54 1 74 TRP O   1 78 CYS N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2 
       55 1 75 LEU O   1 79 SER H .     . 2.000 1.634 1.634 1.634 0.166 1 0 "[ ]" 2 
       56 1 75 LEU O   1 79 SER N . 2.700 3.000 2.661 2.661 2.661 0.039 1 0 "[ ]" 2 
       57 1 76 THR O   1 80 LYS H .     . 2.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 2 
       58 1 76 THR O   1 80 LYS N . 2.700 3.000 2.710 2.710 2.710     . 0 0 "[ ]" 2 
       59 1 77 LEU O   1 81 TRP H .     . 2.000 1.793 1.793 1.793 0.007 1 0 "[ ]" 2 
       60 1 77 LEU O   1 81 TRP N . 2.700 3.000 2.807 2.807 2.807     . 0 0 "[ ]" 2 
       61 1 78 CYS O   1 82 VAL H .     . 2.000 2.027 2.027 2.027 0.027 1 0 "[ ]" 2 
       62 1 78 CYS O   1 82 VAL N . 2.700 3.000 2.955 2.955 2.955     . 0 0 "[ ]" 2 
       63 1 79 SER O   1 83 ARG H .     . 2.000 2.004 2.004 2.004 0.004 1 0 "[ ]" 2 
       64 1 79 SER O   1 83 ARG N . 2.700 3.000 2.929 2.929 2.929     . 0 0 "[ ]" 2 
    stop_

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