NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
580578 2mdi 19487 cing 4-filtered-FRED Wattos check violation distance


data_2mdi


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              425
    _Distance_constraint_stats_list.Viol_count                    1062
    _Distance_constraint_stats_list.Viol_total                    2390.616
    _Distance_constraint_stats_list.Viol_max                      0.949
    _Distance_constraint_stats_list.Viol_rms                      0.0824
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0250
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1501
    _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  2 SER  1.582 0.650  3 2 "[  + .    1    -]" 
       1  3 ASP  0.779 0.469 10 0 "[    .    1    .]" 
       1  4 LEU  3.529 0.556 13 1 "[    .    1  + .]" 
       1  7 PRO  0.880 0.096  3 0 "[    .    1    .]" 
       1  8 SER  2.064 0.572 15 3 "[    .    1 *- +]" 
       1 11 ALA  0.000 0.000  . 0 "[    .    1    .]" 
       1 12 ALA  1.770 0.136  5 0 "[    .    1    .]" 
       1 13 ALA  1.770 0.136  5 0 "[    .    1    .]" 
       1 14 THR  0.064 0.064  9 0 "[    .    1    .]" 
       1 15 ILE  3.573 0.407  1 0 "[    .    1    .]" 
       1 16 VAL  4.226 0.407  1 0 "[    .    1    .]" 
       1 17 LEU  2.296 0.397  3 0 "[    .    1    .]" 
       1 19 PRO 12.751 0.405 12 0 "[    .    1    .]" 
       1 20 ASN  5.991 0.573 15 1 "[    .    1    +]" 
       1 21 TRP  4.089 0.794 15 1 "[    .    1    +]" 
       1 22 LYS 18.372 0.794 15 8 "[  * ***  1**- +]" 
       1 23 THR  3.613 0.266  5 0 "[    .    1    .]" 
       1 24 ALA  0.308 0.052  2 0 "[    .    1    .]" 
       1 25 ARG 19.867 0.949  5 9 "[* * +* * - ***.]" 
       1 26 ASP  8.655 0.421  6 0 "[    .    1    .]" 
       1 27 PRO 12.967 0.278  1 0 "[    .    1    .]" 
       1 28 GLU  4.750 0.879  1 2 "[+-  .    1    .]" 
       1 29 GLY  1.341 0.117  2 0 "[    .    1    .]" 
       1 30 LYS  0.000 0.000  . 0 "[    .    1    .]" 
       1 31 ILE 11.880 0.949  5 4 "[  * +  * -    .]" 
       1 32 TYR  4.157 0.541  2 1 "[ +  .    1    .]" 
       1 33 TYR  0.000 0.000  . 0 "[    .    1    .]" 
       1 34 TYR  6.940 0.502  4 1 "[   +.    1    .]" 
       1 35 HIS 16.871 0.502  4 1 "[   +.    1    .]" 
       1 36 VAL  4.178 0.556 13 1 "[    .    1  + .]" 
       1 37 ILE  7.106 0.573 15 1 "[    .    1    +]" 
       1 38 THR  5.781 0.248 15 0 "[    .    1    .]" 
       1 39 ARG  5.995 0.941 12 4 "[ *  . *  1 + -.]" 
       1 40 GLN 17.288 0.488 14 0 "[    .    1    .]" 
       1 41 THR  3.473 0.225 10 0 "[    .    1    .]" 
       1 42 GLN 10.531 0.691  6 5 "[-   .+  *1   **]" 
       1 43 TRP  6.406 0.691  6 6 "[*-  .+  *1   **]" 
       1 44 ASP  0.512 0.498  5 0 "[    .    1    .]" 
       1 46 PRO  3.146 0.351  4 0 "[    .    1    .]" 
       1 47 THR  7.985 0.751 14 1 "[    .    1   +.]" 
       1 48 TRP  5.255 0.302  6 0 "[    .    1    .]" 
       1 49 GLU  1.761 0.428 12 0 "[    .    1    .]" 
       1 50 SER  0.074 0.054  1 0 "[    .    1    .]" 
       1 51 PRO  2.803 0.188  7 0 "[    .    1    .]" 
       1 52 GLY  2.198 0.188  7 0 "[    .    1    .]" 
       1 53 ASP  0.000 0.000  . 0 "[    .    1    .]" 
       1 54 ASP  0.000 0.000  . 0 "[    .    1    .]" 
       1 55 ALA  0.000 0.000  . 0 "[    .    1    .]" 
       1 56 SER  0.000 0.000  . 0 "[    .    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  2 SER HA   1  2 SER HB2  2.501 . 3.283 2.791 2.480 3.024     .  0 0 "[    .    1    .]" 1 
         2 1  2 SER HA   1 22 LYS QE   3.820 . 5.644 4.669 2.832 5.580     .  0 0 "[    .    1    .]" 1 
         3 1  2 SER HB3  1 22 LYS QE   3.176 . 4.437 3.950 2.662 5.087 0.650  3 2 "[  + .    1    -]" 1 
         4 1  3 ASP HB2  1  4 LEU H    2.864 . 3.889 3.361 2.493 4.358 0.469 10 0 "[    .    1    .]" 1 
         5 1  4 LEU H    1  4 LEU HB2  2.282 . 2.933 2.634 2.473 3.166 0.233 13 0 "[    .    1    .]" 1 
         6 1  4 LEU H    1  4 LEU HG   2.686 . 3.588 3.297 2.847 4.019 0.431 10 0 "[    .    1    .]" 1 
         7 1  4 LEU HA   1  4 LEU HB2  2.663 . 3.549 2.924 2.318 3.027     .  0 0 "[    .    1    .]" 1 
         8 1  4 LEU HA   1  4 LEU HB3  2.689 . 3.593 2.589 2.485 2.994     .  0 0 "[    .    1    .]" 1 
         9 1  4 LEU HA   1  4 LEU HG   2.339 . 3.023 2.998 2.425 3.131 0.108 13 0 "[    .    1    .]" 1 
        10 1  4 LEU HB2  1 36 VAL HA   2.866 . 3.893 3.694 2.853 4.258 0.365 13 0 "[    .    1    .]" 1 
        11 1  4 LEU HB2  1 36 VAL MG1  2.230 . 2.852 2.609 1.600 3.408 0.556 13 1 "[    .    1  + .]" 1 
        12 1  7 PRO HA   1  7 PRO HB3  2.208 . 2.817 2.265 2.257 2.277     .  0 0 "[    .    1    .]" 1 
        13 1  7 PRO HA   1  7 PRO HG2  3.191 . 4.464 4.082 4.058 4.093     .  0 0 "[    .    1    .]" 1 
        14 1  7 PRO HA   1  8 SER H    2.346 . 3.034 2.264 2.231 2.291     .  0 0 "[    .    1    .]" 1 
        15 1  7 PRO HA   1  8 SER HA   3.200 . 4.480 4.455 4.436 4.472     .  0 0 "[    .    1    .]" 1 
        16 1  7 PRO HA   1 41 THR MG   3.594 . 5.208 3.964 3.772 4.511     .  0 0 "[    .    1    .]" 1 
        17 1  7 PRO HB2  1  7 PRO HG2  2.027 . 2.540 2.281 2.268 2.299     .  0 0 "[    .    1    .]" 1 
        18 1  7 PRO HB2  1  8 SER H    2.804 . 3.787 3.250 3.177 3.409     .  0 0 "[    .    1    .]" 1 
        19 1  7 PRO HB2  1 41 THR HB   2.946 . 4.031 3.200 3.003 3.365     .  0 0 "[    .    1    .]" 1 
        20 1  7 PRO HB2  1 41 THR MG   2.231 . 2.853 1.774 1.681 2.073     .  0 0 "[    .    1    .]" 1 
        21 1  7 PRO HB3  1  8 SER H    2.567 . 3.391 3.375 3.260 3.419 0.028  1 0 "[    .    1    .]" 1 
        22 1  7 PRO HB3  1 41 THR HB   3.150 . 4.391 4.423 4.177 4.487 0.096  3 0 "[    .    1    .]" 1 
        23 1  7 PRO HB3  1 41 THR MG   2.501 . 3.283 3.195 3.144 3.294 0.011 15 0 "[    .    1    .]" 1 
        24 1  7 PRO HG2  1 34 TYR HB3  2.781 . 3.748 3.265 2.648 3.798 0.050  5 0 "[    .    1    .]" 1 
        25 1  7 PRO HG2  1 41 THR HA   3.237 . 4.547 3.635 3.329 3.875     .  0 0 "[    .    1    .]" 1 
        26 1  7 PRO HG2  1 41 THR MG   2.038 . 2.557 2.453 2.404 2.494     .  0 0 "[    .    1    .]" 1 
        27 1  8 SER H    1  8 SER HB2  2.628 . 3.491 2.838 2.401 3.571 0.080  9 0 "[    .    1    .]" 1 
        28 1  8 SER H    1  8 SER HB3  2.345 . 3.032 2.882 2.485 3.604 0.572 15 3 "[    .    1 *- +]" 1 
        29 1  8 SER HA   1  8 SER HB2  2.471 . 3.234 2.660 2.498 3.040     .  0 0 "[    .    1    .]" 1 
        30 1  8 SER HA   1  8 SER HB3  2.423 . 3.157 2.745 2.360 3.048     .  0 0 "[    .    1    .]" 1 
        31 1 11 ALA HA   1 11 ALA MB   1.948 . 2.422 2.132 2.129 2.138     .  0 0 "[    .    1    .]" 1 
        32 1 11 ALA HA   1 12 ALA H    2.819 . 3.812 3.462 3.436 3.481     .  0 0 "[    .    1    .]" 1 
        33 1 11 ALA MB   1 12 ALA H    3.116 . 4.330 2.684 2.663 2.751     .  0 0 "[    .    1    .]" 1 
        34 1 12 ALA H    1 12 ALA MB   2.885 . 3.925 2.220 2.204 2.236     .  0 0 "[    .    1    .]" 1 
        35 1 12 ALA HA   1 12 ALA MB   1.953 . 2.430 2.121 2.118 2.126     .  0 0 "[    .    1    .]" 1 
        36 1 12 ALA HA   1 13 ALA H    2.476 . 3.242 3.360 3.343 3.378 0.136  5 0 "[    .    1    .]" 1 
        37 1 12 ALA HA   1 13 ALA HA   3.450 . 4.938 4.884 4.865 4.898     .  0 0 "[    .    1    .]" 1 
        38 1 14 THR MG   1 15 ILE H    2.576 . 3.405 2.618 2.501 3.469 0.064  9 0 "[    .    1    .]" 1 
        39 1 15 ILE H    1 15 ILE HA   2.667 . 3.556 2.756 2.651 2.833     .  0 0 "[    .    1    .]" 1 
        40 1 15 ILE H    1 15 ILE HB   2.379 . 3.086 2.300 2.207 2.441     .  0 0 "[    .    1    .]" 1 
        41 1 15 ILE H    1 15 ILE MD   3.028 . 4.174 3.798 3.699 3.920     .  0 0 "[    .    1    .]" 1 
        42 1 15 ILE H    1 15 ILE MG   3.079 . 4.264 2.406 2.237 2.572     .  0 0 "[    .    1    .]" 1 
        43 1 15 ILE H    1 16 VAL H    3.095 . 4.292 4.100 3.406 4.460 0.168  9 0 "[    .    1    .]" 1 
        44 1 15 ILE HA   1 15 ILE HB   2.093 . 2.641 2.537 2.420 2.618     .  0 0 "[    .    1    .]" 1 
        45 1 15 ILE HA   1 15 ILE MD   2.297 . 2.957 1.945 1.827 2.105     .  0 0 "[    .    1    .]" 1 
        46 1 15 ILE HB   1 15 ILE MD   2.240 . 2.867 2.336 2.242 2.405     .  0 0 "[    .    1    .]" 1 
        47 1 15 ILE HB   1 15 ILE HG12 2.013 . 2.520 2.468 2.438 2.487     .  0 0 "[    .    1    .]" 1 
        48 1 15 ILE HB   1 15 ILE MG   1.958 . 2.437 2.120 2.115 2.124     .  0 0 "[    .    1    .]" 1 
        49 1 15 ILE HB   1 16 VAL H    2.849 . 3.864 3.574 3.506 3.656     .  0 0 "[    .    1    .]" 1 
        50 1 15 ILE MD   1 15 ILE HG12 1.937 . 2.406 2.108 2.100 2.114     .  0 0 "[    .    1    .]" 1 
        51 1 15 ILE HG12 1 15 ILE MG   1.918 . 2.378 2.300 2.285 2.333     .  0 0 "[    .    1    .]" 1 
        52 1 15 ILE HG12 1 16 VAL H    2.855 . 3.874 3.263 2.883 3.962 0.088 12 0 "[    .    1    .]" 1 
        53 1 15 ILE MG   1 16 VAL H    2.469 . 3.231 1.875 1.300 2.237 0.407  1 0 "[    .    1    .]" 1 
        54 1 15 ILE MG   1 40 GLN HE22 2.006 . 2.509 2.027 1.782 2.353     .  0 0 "[    .    1    .]" 1 
        55 1 16 VAL H    1 16 VAL HB   2.192 . 2.793 2.690 2.546 2.884 0.091  1 0 "[    .    1    .]" 1 
        56 1 16 VAL H    1 16 VAL MG2  2.007 . 2.511 2.146 1.751 2.559 0.048 14 0 "[    .    1    .]" 1 
        57 1 16 VAL HA   1 16 VAL HB   2.393 . 3.109 3.019 3.005 3.029     .  0 0 "[    .    1    .]" 1 
        58 1 16 VAL HA   1 16 VAL MG1  1.947 . 2.421 2.317 2.256 2.354     .  0 0 "[    .    1    .]" 1 
        59 1 16 VAL HA   1 16 VAL MG2  2.384 . 3.094 2.478 2.355 2.582     .  0 0 "[    .    1    .]" 1 
        60 1 16 VAL HA   1 17 LEU H    1.830 . 2.248 2.242 2.133 2.386 0.138  5 0 "[    .    1    .]" 1 
        61 1 16 VAL HA   1 17 LEU QB   2.914 . 3.976 3.853 3.626 4.017 0.041  6 0 "[    .    1    .]" 1 
        62 1 16 VAL HB   1 16 VAL MG2  2.179 . 2.772 2.124 2.102 2.131     .  0 0 "[    .    1    .]" 1 
        63 1 16 VAL MG1  1 17 LEU H    1.970 . 2.455 2.108 1.514 2.335     .  0 0 "[    .    1    .]" 1 
        64 1 17 LEU H    1 17 LEU QB   2.206 . 2.814 2.421 2.311 2.496     .  0 0 "[    .    1    .]" 1 
        65 1 17 LEU HA   1 17 LEU QB   2.590 . 3.429 2.412 2.304 2.499     .  0 0 "[    .    1    .]" 1 
        66 1 17 LEU HA   1 17 LEU MD2  2.596 . 3.439 3.022 1.846 3.836 0.397  3 0 "[    .    1    .]" 1 
        67 1 17 LEU QB   1 17 LEU MD1  2.276 . 2.911 2.126 1.970 2.344     .  0 0 "[    .    1    .]" 1 
        68 1 17 LEU QB   1 17 LEU MD2  2.469 . 3.231 2.158 2.081 2.277     .  0 0 "[    .    1    .]" 1 
        69 1 17 LEU QB   1 48 TRP HA   2.354 . 3.046 2.503 1.629 3.170 0.124  7 0 "[    .    1    .]" 1 
        70 1 17 LEU QB   1 48 TRP QB   2.863 . 3.627 2.327 1.672 3.255 0.166  1 0 "[    .    1    .]" 1 
        71 1 19 PRO HA   1 19 PRO HB3  2.336 . 3.018 2.301 2.291 2.309     .  0 0 "[    .    1    .]" 1 
        72 1 19 PRO HA   1 19 PRO HD2  2.705 . 3.620 3.878 3.841 3.889 0.269 11 0 "[    .    1    .]" 1 
        73 1 19 PRO HA   1 19 PRO HD3  2.958 . 4.051 3.695 3.677 3.734     .  0 0 "[    .    1    .]" 1 
        74 1 19 PRO HA   1 21 TRP H    2.753 . 3.700 3.442 3.357 3.609     .  0 0 "[    .    1    .]" 1 
        75 1 19 PRO HB2  1 19 PRO HD2  2.656 . 3.538 2.683 2.638 2.707     .  0 0 "[    .    1    .]" 1 
        76 1 19 PRO HB2  1 20 ASN H    2.761 . 3.714 2.909 2.784 3.115     .  0 0 "[    .    1    .]" 1 
        77 1 19 PRO HB3  1 19 PRO HD3  2.744 . 3.685 4.069 4.063 4.090 0.405 12 0 "[    .    1    .]" 1 
        78 1 19 PRO HB3  1 20 ASN H    2.867 . 3.894 4.103 4.011 4.216 0.322  7 0 "[    .    1    .]" 1 
        79 1 19 PRO HD2  1 19 PRO HG2  2.309 . 2.976 2.339 2.330 2.345     .  0 0 "[    .    1    .]" 1 
        80 1 19 PRO HD2  1 20 ASN H    3.620 . 5.258 2.874 2.676 3.143     .  0 0 "[    .    1    .]" 1 
        81 1 19 PRO HD3  1 19 PRO HG2  2.674 . 3.568 2.646 2.641 2.653     .  0 0 "[    .    1    .]" 1 
        82 1 19 PRO HD3  1 19 PRO HG3  2.944 . 4.028 2.333 2.327 2.359     .  0 0 "[    .    1    .]" 1 
        83 1 19 PRO HD3  1 20 ASN H    3.595 . 5.210 3.944 3.823 4.094     .  0 0 "[    .    1    .]" 1 
        84 1 20 ASN H    1 20 ASN HA   2.280 . 2.930 2.781 2.758 2.803     .  0 0 "[    .    1    .]" 1 
        85 1 20 ASN H    1 20 ASN HB2  2.865 . 3.891 2.556 2.270 2.862     .  0 0 "[    .    1    .]" 1 
        86 1 20 ASN H    1 20 ASN HB3  2.787 . 3.758 3.601 3.528 3.640     .  0 0 "[    .    1    .]" 1 
        87 1 20 ASN H    1 20 ASN HD21 3.528 . 5.084 4.399 3.632 4.679     .  0 0 "[    .    1    .]" 1 
        88 1 20 ASN H    1 20 ASN HD22 3.300 . 4.661 4.488 4.070 4.719 0.058 14 0 "[    .    1    .]" 1 
        89 1 20 ASN H    1 21 TRP H    2.662 . 3.548 2.868 2.765 3.023     .  0 0 "[    .    1    .]" 1 
        90 1 20 ASN HA   1 20 ASN HB2  2.410 . 3.136 3.013 2.989 3.021     .  0 0 "[    .    1    .]" 1 
        91 1 20 ASN HA   1 20 ASN HB3  2.487 . 3.260 2.471 2.344 2.605     .  0 0 "[    .    1    .]" 1 
        92 1 20 ASN HA   1 20 ASN HD21 3.300 . 4.661 3.991 3.008 4.454     .  0 0 "[    .    1    .]" 1 
        93 1 20 ASN HA   1 20 ASN HD22 3.539 . 5.105 4.472 3.935 4.714     .  0 0 "[    .    1    .]" 1 
        94 1 20 ASN HA   1 21 TRP H    2.628 . 3.491 3.382 3.341 3.426     .  0 0 "[    .    1    .]" 1 
        95 1 20 ASN HB2  1 20 ASN HD21 2.570 . 3.396 2.809 2.180 3.343     .  0 0 "[    .    1    .]" 1 
        96 1 20 ASN HB2  1 20 ASN HD22 2.737 . 3.673 3.698 3.446 3.913 0.240  8 0 "[    .    1    .]" 1 
        97 1 20 ASN HB2  1 21 TRP H    3.055 . 4.222 3.395 3.286 3.553     .  0 0 "[    .    1    .]" 1 
        98 1 20 ASN HB2  1 36 VAL MG2  2.374 . 3.079 2.666 2.171 3.213 0.134 15 0 "[    .    1    .]" 1 
        99 1 20 ASN HB2  1 37 ILE MD   2.482 . 3.252 2.576 2.065 3.661 0.409 15 0 "[    .    1    .]" 1 
       100 1 20 ASN HB3  1 20 ASN HD21 2.463 . 3.221 2.307 2.095 2.943     .  0 0 "[    .    1    .]" 1 
       101 1 20 ASN HB3  1 20 ASN HD22 2.682 . 3.581 3.488 3.358 3.750 0.169  3 0 "[    .    1    .]" 1 
       102 1 20 ASN HB3  1 36 VAL MG2  2.505 . 3.290 2.059 1.857 2.346     .  0 0 "[    .    1    .]" 1 
       103 1 20 ASN HD21 1 37 ILE MD   2.822 . 3.817 1.981 1.254 2.413 0.573 15 1 "[    .    1    +]" 1 
       104 1 20 ASN HD22 1 37 ILE MD   2.777 . 3.741 2.451 2.139 2.693     .  0 0 "[    .    1    .]" 1 
       105 1 20 ASN HD22 1 37 ILE HG13 4.231 . 6.468 4.755 4.498 5.135     .  0 0 "[    .    1    .]" 1 
       106 1 21 TRP H    1 21 TRP HA   2.573 . 3.400 2.856 2.841 2.869     .  0 0 "[    .    1    .]" 1 
       107 1 21 TRP H    1 21 TRP HB3  2.457 . 3.211 2.471 2.181 3.154     .  0 0 "[    .    1    .]" 1 
       108 1 21 TRP H    1 22 LYS H    3.115 . 4.328 4.532 4.504 4.559 0.231 12 0 "[    .    1    .]" 1 
       109 1 21 TRP HA   1 21 TRP HB2  2.603 . 3.450 2.384 2.262 2.824     .  0 0 "[    .    1    .]" 1 
       110 1 21 TRP HA   1 21 TRP HB3  2.868 . 3.896 2.603 2.467 2.891     .  0 0 "[    .    1    .]" 1 
       111 1 21 TRP HA   1 22 LYS H    2.389 . 3.102 2.269 2.175 2.356     .  0 0 "[    .    1    .]" 1 
       112 1 21 TRP HA   1 35 HIS HA   2.520 . 3.314 2.619 2.245 3.030     .  0 0 "[    .    1    .]" 1 
       113 1 21 TRP HA   1 36 VAL H    2.673 . 3.566 2.901 2.558 3.597 0.031 15 0 "[    .    1    .]" 1 
       114 1 21 TRP HA   1 36 VAL MG1  3.290 . 4.643 3.223 2.654 4.356     .  0 0 "[    .    1    .]" 1 
       115 1 21 TRP HB2  1 22 LYS H    2.556 . 3.373 2.770 2.439 4.167 0.794 15 1 "[    .    1    +]" 1 
       116 1 21 TRP HB3  1 22 LYS H    2.926 . 3.996 3.884 3.173 4.065 0.069 10 0 "[    .    1    .]" 1 
       117 1 22 LYS H    1 22 LYS HB2  2.670 . 3.561 2.628 2.503 2.691     .  0 0 "[    .    1    .]" 1 
       118 1 22 LYS H    1 22 LYS HB3  2.745 . 3.687 3.753 3.680 3.789 0.102 14 0 "[    .    1    .]" 1 
       119 1 22 LYS H    1 22 LYS HG2  2.419 . 3.151 3.076 2.644 3.303 0.152  7 0 "[    .    1    .]" 1 
       120 1 22 LYS H    1 22 LYS HG3  3.246 . 4.563 4.253 3.987 4.408     .  0 0 "[    .    1    .]" 1 
       121 1 22 LYS H    1 23 THR H    3.257 . 4.583 4.398 4.363 4.451     .  0 0 "[    .    1    .]" 1 
       122 1 22 LYS H    1 34 TYR H    2.451 . 3.202 3.057 2.229 3.338 0.136 12 0 "[    .    1    .]" 1 
       123 1 22 LYS H    1 35 HIS HA   2.769 . 3.728 3.762 3.393 3.935 0.207  3 0 "[    .    1    .]" 1 
       124 1 22 LYS HA   1 22 LYS HB2  2.394 . 3.111 3.004 2.993 3.012     .  0 0 "[    .    1    .]" 1 
       125 1 22 LYS HA   1 22 LYS HB3  2.628 . 3.491 2.481 2.397 2.550     .  0 0 "[    .    1    .]" 1 
       126 1 22 LYS HA   1 22 LYS HD2  2.522 . 3.317 2.189 1.828 3.177     .  0 0 "[    .    1    .]" 1 
       127 1 22 LYS HA   1 22 LYS HD3  2.258 . 2.896 2.970 1.994 3.495 0.599  5 6 "[    +**  1**- .]" 1 
       128 1 22 LYS HA   1 22 LYS QE   3.194 . 4.469 3.649 3.061 4.220     .  0 0 "[    .    1    .]" 1 
       129 1 22 LYS HA   1 23 THR H    2.429 . 3.166 2.425 2.378 2.470     .  0 0 "[    .    1    .]" 1 
       130 1 22 LYS HB2  1 23 THR H    2.442 . 3.188 3.393 3.328 3.454 0.266  5 0 "[    .    1    .]" 1 
       131 1 22 LYS HB2  1 34 TYR H    3.362 . 4.775 4.269 3.362 4.734     .  0 0 "[    .    1    .]" 1 
       132 1 22 LYS HB3  1 22 LYS HD2  2.705 . 3.620 2.521 2.244 2.826     .  0 0 "[    .    1    .]" 1 
       133 1 22 LYS HB3  1 22 LYS HD3  2.730 . 3.662 3.486 2.820 3.674 0.012 11 0 "[    .    1    .]" 1 
       134 1 22 LYS HB3  1 22 LYS QE   3.105 . 4.310 2.726 1.866 3.879 0.034  6 0 "[    .    1    .]" 1 
       135 1 22 LYS HB3  1 22 LYS HG2  2.382 . 3.091 2.996 2.980 3.006     .  0 0 "[    .    1    .]" 1 
       136 1 22 LYS HB3  1 22 LYS HG3  2.452 . 3.204 2.468 2.401 2.514     .  0 0 "[    .    1    .]" 1 
       137 1 22 LYS HB3  1 23 THR H    2.655 . 3.536 2.130 2.013 2.292     .  0 0 "[    .    1    .]" 1 
       138 1 22 LYS HD2  1 23 THR H    3.339 . 4.733 3.260 2.961 3.598     .  0 0 "[    .    1    .]" 1 
       139 1 22 LYS HD3  1 22 LYS QE   1.802 . 2.208 2.337 2.261 2.424 0.216  5 0 "[    .    1    .]" 1 
       140 1 22 LYS HD3  1 22 LYS HG2  2.057 . 2.586 2.328 2.213 2.466     .  0 0 "[    .    1    .]" 1 
       141 1 22 LYS HD3  1 23 THR H    3.310 . 4.679 4.526 3.507 4.829 0.150 11 0 "[    .    1    .]" 1 
       142 1 22 LYS QE   1 22 LYS HG3      . . 3.082 2.255 2.100 2.758     .  0 0 "[    .    1    .]" 1 
       143 1 23 THR H    1 23 THR HB   3.028 . 4.174 3.725 3.651 3.797     .  0 0 "[    .    1    .]" 1 
       144 1 23 THR H    1 23 THR MG   2.494 . 3.271 3.043 2.772 3.186     .  0 0 "[    .    1    .]" 1 
       145 1 23 THR H    1 24 ALA H    3.303 . 4.667 4.349 4.241 4.426     .  0 0 "[    .    1    .]" 1 
       146 1 23 THR HA   1 23 THR HB   2.407 . 3.131 2.528 2.433 2.592     .  0 0 "[    .    1    .]" 1 
       147 1 23 THR HA   1 23 THR MG   2.271 . 2.916 2.204 2.170 2.267     .  0 0 "[    .    1    .]" 1 
       148 1 23 THR HA   1 24 ALA H    2.853 . 3.870 2.168 2.098 2.235     .  0 0 "[    .    1    .]" 1 
       149 1 23 THR HA   1 33 TYR HA   2.537 . 3.342 2.585 2.152 2.904     .  0 0 "[    .    1    .]" 1 
       150 1 23 THR HB   1 23 THR MG   2.199 . 2.803 2.092 2.082 2.104     .  0 0 "[    .    1    .]" 1 
       151 1 23 THR HB   1 24 ALA H    2.527 . 3.325 3.073 2.719 3.327 0.002 12 0 "[    .    1    .]" 1 
       152 1 23 THR MG   1 24 ALA H    3.027 . 4.172 3.738 3.456 3.896     .  0 0 "[    .    1    .]" 1 
       153 1 24 ALA H    1 24 ALA HA   2.590 . 3.429 2.887 2.844 2.929     .  0 0 "[    .    1    .]" 1 
       154 1 24 ALA H    1 24 ALA MB   2.411 . 3.138 2.745 2.577 2.857     .  0 0 "[    .    1    .]" 1 
       155 1 24 ALA H    1 32 TYR H    2.684 . 3.585 3.156 2.929 3.439     .  0 0 "[    .    1    .]" 1 
       156 1 24 ALA H    1 33 TYR HA   3.029 . 4.176 3.637 3.247 3.931     .  0 0 "[    .    1    .]" 1 
       157 1 24 ALA HA   1 25 ARG H    2.131 . 2.699 2.414 2.264 2.578     .  0 0 "[    .    1    .]" 1 
       158 1 24 ALA HA   1 25 ARG HA   3.155 . 4.399 4.415 4.368 4.451 0.052  2 0 "[    .    1    .]" 1 
       159 1 24 ALA MB   1 25 ARG H    2.205 . 2.813 2.397 2.147 2.623     .  0 0 "[    .    1    .]" 1 
       160 1 24 ALA MB   1 25 ARG HA   3.308 . 4.676 3.900 3.805 3.987     .  0 0 "[    .    1    .]" 1 
       161 1 24 ALA MB   1 32 TYR H    3.452 . 4.942 4.349 4.020 4.571     .  0 0 "[    .    1    .]" 1 
       162 1 25 ARG H    1 25 ARG HA   2.753 . 3.701 2.924 2.915 2.938     .  0 0 "[    .    1    .]" 1 
       163 1 25 ARG H    1 25 ARG HB2  2.177 . 2.769 3.039 2.565 3.532 0.763 13 6 "[-   **   *  +*.]" 1 
       164 1 25 ARG H    1 25 ARG HB3  2.659 . 3.543 3.282 2.528 3.795 0.252 12 0 "[    .    1    .]" 1 
       165 1 25 ARG H    1 25 ARG QG   3.035 . 4.186 3.242 2.108 3.955     .  0 0 "[    .    1    .]" 1 
       166 1 25 ARG H    1 26 ASP H    3.226 . 4.527 4.383 4.292 4.450     .  0 0 "[    .    1    .]" 1 
       167 1 25 ARG HA   1 25 ARG HB2  2.515 . 3.306 2.704 2.264 3.010     .  0 0 "[    .    1    .]" 1 
       168 1 25 ARG HA   1 25 ARG HB3  2.396 . 3.114 2.629 2.226 2.974     .  0 0 "[    .    1    .]" 1 
       169 1 25 ARG HA   1 25 ARG QG   2.850 . 3.848 2.658 2.354 3.026     .  0 0 "[    .    1    .]" 1 
       170 1 25 ARG HA   1 26 ASP H    2.366 . 3.066 2.269 2.145 2.375     .  0 0 "[    .    1    .]" 1 
       171 1 25 ARG HA   1 31 ILE HA   2.642 . 3.514 2.164 1.876 2.417     .  0 0 "[    .    1    .]" 1 
       172 1 25 ARG HA   1 31 ILE MD   3.121 . 4.338 3.203 2.687 3.775     .  0 0 "[    .    1    .]" 1 
       173 1 25 ARG HA   1 32 TYR H    2.659 . 3.543 3.041 2.656 3.550 0.007 14 0 "[    .    1    .]" 1 
       174 1 25 ARG HB2  1 25 ARG HD3  2.366 . 3.066 2.948 2.331 3.745 0.679 10 3 "[    *    + -  .]" 1 
       175 1 25 ARG HB2  1 26 ASP H    2.828 . 3.828 3.653 2.951 3.889 0.061  3 0 "[    .    1    .]" 1 
       176 1 25 ARG HB2  1 31 ILE HA   2.638 . 3.508 3.249 2.004 4.415 0.907  8 2 "[  - .  + 1    .]" 1 
       177 1 25 ARG HB3  1 25 ARG HD3  2.632 . 3.498 2.951 2.386 3.694 0.196  4 0 "[    .    1    .]" 1 
       178 1 25 ARG HB3  1 26 ASP H    2.748 . 3.692 3.282 2.615 4.113 0.421  6 0 "[    .    1    .]" 1 
       179 1 25 ARG HB3  1 31 ILE HA   2.612 . 3.465 3.254 2.139 3.822 0.357  1 0 "[    .    1    .]" 1 
       180 1 25 ARG HD3  1 25 ARG QG   2.139 . 2.711 2.318 2.162 2.386     .  0 0 "[    .    1    .]" 1 
       181 1 25 ARG HD3  1 31 ILE MD   2.908 . 3.965 3.699 2.720 4.914 0.949  5 2 "[    +    -    .]" 1 
       182 1 25 ARG QG   1 31 ILE HA   2.587 . 3.424 2.472 1.654 3.358 0.096  9 0 "[    .    1    .]" 1 
       183 1 26 ASP H    1 26 ASP HB2  2.903 . 3.956 2.620 2.344 3.700     .  0 0 "[    .    1    .]" 1 
       184 1 26 ASP H    1 27 PRO HD2  3.411 . 4.866 4.612 4.548 4.714     .  0 0 "[    .    1    .]" 1 
       185 1 26 ASP H    1 29 GLY H    3.358 . 4.767 4.806 4.676 4.884 0.117  2 0 "[    .    1    .]" 1 
       186 1 26 ASP H    1 30 LYS H    3.099 . 4.300 3.342 3.052 3.625     .  0 0 "[    .    1    .]" 1 
       187 1 26 ASP H    1 31 ILE HA   4.022 . 6.044 3.693 3.545 3.938     .  0 0 "[    .    1    .]" 1 
       188 1 26 ASP HA   1 26 ASP HB2  2.461 . 3.218 2.940 2.348 3.031     .  0 0 "[    .    1    .]" 1 
       189 1 26 ASP HA   1 26 ASP HB3  2.478 . 3.245 2.524 2.416 2.629     .  0 0 "[    .    1    .]" 1 
       190 1 26 ASP HA   1 27 PRO HA   2.987 . 4.102 4.331 4.251 4.380 0.278  1 0 "[    .    1    .]" 1 
       191 1 26 ASP HA   1 27 PRO HD2  2.548 . 3.360 2.363 2.144 3.038     .  0 0 "[    .    1    .]" 1 
       192 1 26 ASP HA   1 27 PRO HD3  2.564 . 3.386 2.763 2.552 2.872     .  0 0 "[    .    1    .]" 1 
       193 1 26 ASP HB2  1 27 PRO HG2  3.034 . 4.185 4.229 3.585 4.350 0.165  9 0 "[    .    1    .]" 1 
       194 1 26 ASP HB3  1 27 PRO HD2  2.476 . 3.242 1.962 1.693 3.265 0.023 13 0 "[    .    1    .]" 1 
       195 1 26 ASP HB3  1 27 PRO HD3  2.770 . 3.729 3.491 3.365 3.971 0.242 13 0 "[    .    1    .]" 1 
       196 1 27 PRO HA   1 27 PRO HB3  2.151 . 2.729 2.263 2.247 2.287     .  0 0 "[    .    1    .]" 1 
       197 1 27 PRO HA   1 27 PRO HD2  2.837 . 3.843 3.961 3.905 4.012 0.169 10 0 "[    .    1    .]" 1 
       198 1 27 PRO HA   1 27 PRO HD3  2.638 . 3.508 3.160 2.966 3.575 0.067 13 0 "[    .    1    .]" 1 
       199 1 27 PRO HA   1 28 GLU H    2.802 . 3.783 3.522 3.466 3.560     .  0 0 "[    .    1    .]" 1 
       200 1 27 PRO HA   1 29 GLY H    2.943 . 4.025 3.780 3.632 3.895     .  0 0 "[    .    1    .]" 1 
       201 1 27 PRO HB3  1 27 PRO HD2  2.753 . 3.701 3.844 3.788 3.941 0.240 12 0 "[    .    1    .]" 1 
       202 1 27 PRO HB3  1 27 PRO HD3  2.941 . 4.022 2.880 2.767 3.234     .  0 0 "[    .    1    .]" 1 
       203 1 27 PRO HB3  1 27 PRO HG2  2.160 . 2.743 2.961 2.950 2.968 0.225  1 0 "[    .    1    .]" 1 
       204 1 27 PRO HD2  1 27 PRO HG2  2.034 . 2.551 2.319 2.229 2.341     .  0 0 "[    .    1    .]" 1 
       205 1 27 PRO HD2  1 28 GLU H    2.916 . 3.979 3.307 2.655 3.651     .  0 0 "[    .    1    .]" 1 
       206 1 27 PRO HD3  1 27 PRO HG2  2.527 . 3.325 2.994 2.945 3.006     .  0 0 "[    .    1    .]" 1 
       207 1 27 PRO HG2  1 28 GLU H    2.188 . 2.787 2.632 2.407 2.878 0.091 13 0 "[    .    1    .]" 1 
       208 1 28 GLU H    1 28 GLU HA   2.503 . 3.286 2.904 2.897 2.916     .  0 0 "[    .    1    .]" 1 
       209 1 28 GLU H    1 28 GLU HB2  2.030 . 2.545 2.479 2.374 2.596 0.051 11 0 "[    .    1    .]" 1 
       210 1 28 GLU H    1 28 GLU HG2  2.391 . 3.105 2.944 2.385 3.984 0.879  1 2 "[+-  .    1    .]" 1 
       211 1 28 GLU H    1 29 GLY H    2.349 . 3.039 3.078 3.021 3.121 0.082  3 0 "[    .    1    .]" 1 
       212 1 28 GLU H    1 30 LYS H    3.300 . 4.661 3.694 3.511 3.871     .  0 0 "[    .    1    .]" 1 
       213 1 28 GLU HA   1 28 GLU HB2  2.384 . 3.094 3.012 3.007 3.020     .  0 0 "[    .    1    .]" 1 
       214 1 28 GLU HA   1 28 GLU HG2  2.095 . 2.644 2.738 2.552 2.887 0.243 13 0 "[    .    1    .]" 1 
       215 1 28 GLU HA   1 29 GLY H    2.701 . 3.613 2.792 2.742 2.868     .  0 0 "[    .    1    .]" 1 
       216 1 28 GLU HA   1 30 LYS H    3.281 . 4.626 4.464 4.366 4.624     .  0 0 "[    .    1    .]" 1 
       217 1 28 GLU HB2  1 29 GLY H    3.189 . 4.460 4.200 4.147 4.257     .  0 0 "[    .    1    .]" 1 
       218 1 29 GLY H    1 29 GLY HA2  2.425 . 3.160 2.279 2.269 2.289     .  0 0 "[    .    1    .]" 1 
       219 1 29 GLY H    1 30 LYS H    2.532 . 3.333 2.911 2.756 3.015     .  0 0 "[    .    1    .]" 1 
       220 1 29 GLY HA2  1 30 LYS H    2.808 . 3.793 3.218 3.058 3.308     .  0 0 "[    .    1    .]" 1 
       221 1 30 LYS H    1 31 ILE H    3.595 . 5.211 4.534 4.482 4.610     .  0 0 "[    .    1    .]" 1 
       222 1 31 ILE H    1 31 ILE HA   2.774 . 3.736 2.955 2.944 2.964     .  0 0 "[    .    1    .]" 1 
       223 1 31 ILE H    1 31 ILE HB   2.449 . 3.199 3.052 2.897 3.223 0.024  3 0 "[    .    1    .]" 1 
       224 1 31 ILE H    1 32 TYR H    3.457 . 4.951 4.492 4.430 4.536     .  0 0 "[    .    1    .]" 1 
       225 1 31 ILE HA   1 31 ILE HB   2.582 . 3.415 2.419 2.377 2.486     .  0 0 "[    .    1    .]" 1 
       226 1 31 ILE HA   1 31 ILE MD   2.291 . 2.947 2.363 2.011 2.887     .  0 0 "[    .    1    .]" 1 
       227 1 31 ILE HA   1 31 ILE HG12 2.705 . 3.620 3.755 3.713 3.798 0.178 12 0 "[    .    1    .]" 1 
       228 1 31 ILE HA   1 32 TYR H    2.753 . 3.701 2.260 2.239 2.284     .  0 0 "[    .    1    .]" 1 
       229 1 31 ILE HB   1 31 ILE MD   2.363 . 3.061 2.333 2.200 2.502     .  0 0 "[    .    1    .]" 1 
       230 1 31 ILE HB   1 31 ILE HG12 2.667 . 3.556 2.594 2.420 2.808     .  0 0 "[    .    1    .]" 1 
       231 1 31 ILE HB   1 31 ILE HG13 2.535 . 3.338 2.968 2.869 3.015     .  0 0 "[    .    1    .]" 1 
       232 1 31 ILE HB   1 31 ILE MG   2.047 . 2.571 2.106 2.072 2.127     .  0 0 "[    .    1    .]" 1 
       233 1 31 ILE HB   1 32 TYR H    3.322 . 4.701 4.064 3.988 4.175     .  0 0 "[    .    1    .]" 1 
       234 1 31 ILE MD   1 31 ILE HG12 2.272 . 2.917 2.104 2.096 2.112     .  0 0 "[    .    1    .]" 1 
       235 1 31 ILE MD   1 31 ILE HG13 1.899 . 2.350 2.111 2.104 2.120     .  0 0 "[    .    1    .]" 1 
       236 1 31 ILE HG12 1 31 ILE MG   1.840 . 2.263 2.181 2.119 2.330 0.067  6 0 "[    .    1    .]" 1 
       237 1 31 ILE HG12 1 32 TYR H    2.825 . 3.823 3.949 3.828 4.044 0.221  1 0 "[    .    1    .]" 1 
       238 1 31 ILE HG13 1 32 TYR H    2.806 . 3.790 2.419 2.135 2.860     .  0 0 "[    .    1    .]" 1 
       239 1 32 TYR H    1 32 TYR HB3  3.093 . 4.288 3.628 3.318 3.891     .  0 0 "[    .    1    .]" 1 
       240 1 32 TYR HA   1 32 TYR HB2  2.763 . 3.717 2.743 2.445 3.032     .  0 0 "[    .    1    .]" 1 
       241 1 32 TYR HA   1 43 TRP HA   2.465 . 3.224 2.888 2.230 3.331 0.107  5 0 "[    .    1    .]" 1 
       242 1 32 TYR HB2  1 33 TYR H    2.682 . 3.581 2.627 1.992 3.487     .  0 0 "[    .    1    .]" 1 
       243 1 32 TYR HB2  1 43 TRP HA   3.480 . 4.994 4.113 2.135 5.535 0.541  2 1 "[ +  .    1    .]" 1 
       244 1 33 TYR H    1 33 TYR HA   2.775 . 3.738 2.942 2.929 2.955     .  0 0 "[    .    1    .]" 1 
       245 1 33 TYR H    1 33 TYR QB   2.672 . 3.565 2.590 2.396 2.879     .  0 0 "[    .    1    .]" 1 
       246 1 33 TYR H    1 34 TYR H    3.609 . 5.237 4.414 4.285 4.488     .  0 0 "[    .    1    .]" 1 
       247 1 33 TYR H    1 42 GLN H    3.182 . 4.447 2.949 2.403 3.334     .  0 0 "[    .    1    .]" 1 
       248 1 33 TYR HA   1 33 TYR QB   2.600 . 3.434 2.336 2.209 2.406     .  0 0 "[    .    1    .]" 1 
       249 1 33 TYR HA   1 34 TYR H    2.361 . 3.058 2.271 2.220 2.342     .  0 0 "[    .    1    .]" 1 
       250 1 33 TYR QB   1 34 TYR H    2.903 . 3.418 2.918 2.742 3.077     .  0 0 "[    .    1    .]" 1 
       251 1 33 TYR QB   1 42 GLN H    2.542 . 3.350 2.572 2.084 3.313     .  0 0 "[    .    1    .]" 1 
       252 1 34 TYR H    1 35 HIS H    3.481 . 4.996 4.335 4.271 4.405     .  0 0 "[    .    1    .]" 1 
       253 1 34 TYR HA   1 34 TYR HB3  2.203 . 2.809 2.391 2.335 2.458     .  0 0 "[    .    1    .]" 1 
       254 1 34 TYR HA   1 35 HIS H    2.425 . 3.160 2.145 2.100 2.175     .  0 0 "[    .    1    .]" 1 
       255 1 34 TYR HA   1 35 HIS HA   3.015 . 4.151 4.322 4.277 4.382 0.231 15 0 "[    .    1    .]" 1 
       256 1 34 TYR HA   1 41 THR HA   2.066 . 2.599 2.209 2.036 2.631 0.032  3 0 "[    .    1    .]" 1 
       257 1 34 TYR HA   1 41 THR HB   2.659 . 3.543 2.827 2.644 3.059     .  0 0 "[    .    1    .]" 1 
       258 1 34 TYR HA   1 42 GLN H    3.070 . 4.248 3.740 3.534 4.143     .  0 0 "[    .    1    .]" 1 
       259 1 34 TYR HB3  1 35 HIS H    2.676 . 3.571 3.744 3.131 4.073 0.502  4 1 "[   +.    1    .]" 1 
       260 1 35 HIS H    1 35 HIS HA   2.830 . 3.831 2.932 2.915 2.949     .  0 0 "[    .    1    .]" 1 
       261 1 35 HIS H    1 35 HIS HB2  2.625 . 3.486 2.543 2.399 2.805     .  0 0 "[    .    1    .]" 1 
       262 1 35 HIS H    1 35 HIS HB3  2.626 . 3.488 3.408 2.688 3.679 0.191 14 0 "[    .    1    .]" 1 
       263 1 35 HIS H    1 36 VAL H    3.834 . 5.671 4.358 4.265 4.507     .  0 0 "[    .    1    .]" 1 
       264 1 35 HIS H    1 40 GLN H    2.085 . 2.629 2.791 2.744 2.874 0.245  5 0 "[    .    1    .]" 1 
       265 1 35 HIS H    1 41 THR HA   2.493 . 3.270 3.291 3.179 3.404 0.134 10 0 "[    .    1    .]" 1 
       266 1 35 HIS HA   1 35 HIS HB2  2.625 . 3.486 2.923 2.566 3.044     .  0 0 "[    .    1    .]" 1 
       267 1 35 HIS HA   1 35 HIS HB3  2.487 . 3.260 2.610 2.423 3.031     .  0 0 "[    .    1    .]" 1 
       268 1 35 HIS HA   1 36 VAL H    2.221 . 2.838 2.125 2.054 2.225     .  0 0 "[    .    1    .]" 1 
       269 1 35 HIS HA   1 36 VAL HA   3.190 . 4.462 4.296 4.224 4.364     .  0 0 "[    .    1    .]" 1 
       270 1 35 HIS HA   1 36 VAL MG2  2.396 . 3.114 3.241 3.180 3.281 0.167  8 0 "[    .    1    .]" 1 
       271 1 35 HIS HB2  1 38 THR H    3.253 . 4.576 4.010 3.393 4.824 0.248 15 0 "[    .    1    .]" 1 
       272 1 35 HIS HB2  1 40 GLN HG3  3.138 . 4.369 3.512 3.012 4.464 0.095  7 0 "[    .    1    .]" 1 
       273 1 35 HIS HB3  1 38 THR H    2.735 . 3.670 3.149 2.806 3.436     .  0 0 "[    .    1    .]" 1 
       274 1 35 HIS HB3  1 39 ARG H    3.116 . 4.330 3.722 3.209 4.261     .  0 0 "[    .    1    .]" 1 
       275 1 35 HIS HB3  1 40 GLN H    2.489 . 3.263 3.120 1.853 3.751 0.488 14 0 "[    .    1    .]" 1 
       276 1 36 VAL H    1 36 VAL HA   2.678 . 3.574 2.833 2.811 2.885     .  0 0 "[    .    1    .]" 1 
       277 1 36 VAL H    1 36 VAL HB   2.594 . 3.435 3.505 3.489 3.527 0.092  5 0 "[    .    1    .]" 1 
       278 1 36 VAL H    1 36 VAL MG1  2.491 . 3.267 2.536 2.387 2.937     .  0 0 "[    .    1    .]" 1 
       279 1 36 VAL H    1 37 ILE H    2.715 . 3.637 2.682 2.551 2.739     .  0 0 "[    .    1    .]" 1 
       280 1 36 VAL H    1 38 THR H    3.471 . 4.977 4.419 4.106 4.541     .  0 0 "[    .    1    .]" 1 
       281 1 36 VAL HA   1 36 VAL HB   2.288 . 2.943 2.564 2.536 2.640     .  0 0 "[    .    1    .]" 1 
       282 1 36 VAL HA   1 36 VAL MG1  2.520 . 3.314 2.112 2.043 2.216     .  0 0 "[    .    1    .]" 1 
       283 1 36 VAL HA   1 37 ILE H    3.081 . 4.267 3.585 3.569 3.616     .  0 0 "[    .    1    .]" 1 
       284 1 36 VAL HA   1 39 ARG HA   3.568 . 5.159 3.943 3.461 4.607     .  0 0 "[    .    1    .]" 1 
       285 1 37 ILE H    1 37 ILE HA   2.473 . 3.238 2.819 2.803 2.829     .  0 0 "[    .    1    .]" 1 
       286 1 37 ILE H    1 37 ILE HB   2.295 . 2.953 2.354 2.308 2.387     .  0 0 "[    .    1    .]" 1 
       287 1 37 ILE H    1 37 ILE MD   2.573 . 3.400 2.045 1.848 2.141     .  0 0 "[    .    1    .]" 1 
       288 1 37 ILE H    1 37 ILE HG13 2.573 . 3.400 3.510 3.464 3.533 0.133 13 0 "[    .    1    .]" 1 
       289 1 37 ILE H    1 39 ARG H    3.161 . 4.410 3.872 3.678 4.073     .  0 0 "[    .    1    .]" 1 
       290 1 37 ILE HA   1 37 ILE HB   2.609 . 3.460 2.998 2.989 3.006     .  0 0 "[    .    1    .]" 1 
       291 1 37 ILE HA   1 37 ILE MD   2.236 . 2.861 2.897 2.849 2.954 0.093  7 0 "[    .    1    .]" 1 
       292 1 37 ILE HA   1 37 ILE HG13 2.051 . 2.577 2.163 2.078 2.212     .  0 0 "[    .    1    .]" 1 
       293 1 37 ILE HA   1 38 THR H    2.978 . 4.087 3.518 3.491 3.535     .  0 0 "[    .    1    .]" 1 
       294 1 37 ILE HB   1 37 ILE MD   2.274 . 2.920 2.269 2.223 2.357     .  0 0 "[    .    1    .]" 1 
       295 1 37 ILE HB   1 37 ILE HG12 2.618 . 3.475 2.598 2.580 2.625     .  0 0 "[    .    1    .]" 1 
       296 1 37 ILE HB   1 37 ILE HG13 2.615 . 3.470 2.972 2.966 2.982     .  0 0 "[    .    1    .]" 1 
       297 1 37 ILE HB   1 38 THR H    2.444 . 3.191 2.409 2.329 2.544     .  0 0 "[    .    1    .]" 1 
       298 1 37 ILE HB   1 38 THR HA   3.129 . 4.353 4.405 4.358 4.459 0.106 13 0 "[    .    1    .]" 1 
       299 1 37 ILE MD   1 37 ILE HG13 1.961 . 2.442 2.094 2.077 2.102     .  0 0 "[    .    1    .]" 1 
       300 1 37 ILE HG13 1 38 THR H    3.229 . 4.533 4.732 4.710 4.776 0.243 15 0 "[    .    1    .]" 1 
       301 1 38 THR H    1 38 THR HA   2.598 . 3.442 2.853 2.832 2.877     .  0 0 "[    .    1    .]" 1 
       302 1 38 THR H    1 38 THR HB   2.986 . 4.100 3.555 3.530 3.585     .  0 0 "[    .    1    .]" 1 
       303 1 38 THR H    1 38 THR MG   1.994 . 2.491 2.527 2.498 2.565 0.074  1 0 "[    .    1    .]" 1 
       304 1 38 THR H    1 39 ARG H    2.500 . 3.281 2.506 2.464 2.559     .  0 0 "[    .    1    .]" 1 
       305 1 38 THR H    1 40 GLN H    3.212 . 4.502 4.182 4.041 4.388     .  0 0 "[    .    1    .]" 1 
       306 1 38 THR HA   1 38 THR HB   2.140 . 2.712 2.552 2.532 2.569     .  0 0 "[    .    1    .]" 1 
       307 1 38 THR HA   1 38 THR MG   2.117 . 2.677 2.239 2.209 2.266     .  0 0 "[    .    1    .]" 1 
       308 1 38 THR HA   1 39 ARG H    2.705 . 3.620 3.395 3.382 3.414     .  0 0 "[    .    1    .]" 1 
       309 1 38 THR HB   1 40 GLN H    3.003 . 4.130 4.185 4.145 4.244 0.114  4 0 "[    .    1    .]" 1 
       310 1 38 THR HB   1 40 GLN HG2  3.047 . 4.207 3.329 3.202 3.498     .  0 0 "[    .    1    .]" 1 
       311 1 38 THR HB   1 40 GLN HG3  2.928 . 4.000 2.160 2.069 2.297     .  0 0 "[    .    1    .]" 1 
       312 1 39 ARG H    1 39 ARG HA   2.318 . 2.990 2.258 2.246 2.272     .  0 0 "[    .    1    .]" 1 
       313 1 39 ARG H    1 39 ARG HD2  2.632 . 3.498 2.995 2.314 3.963 0.465  2 0 "[    .    1    .]" 1 
       314 1 39 ARG H    1 40 GLN H    2.579 . 3.410 2.708 2.622 2.803     .  0 0 "[    .    1    .]" 1 
       315 1 39 ARG HA   1 39 ARG QB   2.452 . 2.676 2.449 2.367 2.521     .  0 0 "[    .    1    .]" 1 
       316 1 39 ARG HA   1 39 ARG HD2  2.412 . 3.139 2.586 1.781 3.635 0.496  2 0 "[    .    1    .]" 1 
       317 1 39 ARG HA   1 39 ARG HG3  2.169 . 2.757 2.635 2.268 3.698 0.941 12 3 "[    . *  1 + -.]" 1 
       318 1 39 ARG HA   1 40 GLN H    2.753 . 3.700 2.657 2.594 2.732     .  0 0 "[    .    1    .]" 1 
       319 1 39 ARG QB   1 39 ARG HD2      . . 2.512 2.623 2.449 3.434 0.922  2 1 "[ +  .    1    .]" 1 
       320 1 39 ARG QB   1 39 ARG HG2  2.469 . 3.099 2.190 2.132 2.374     .  0 0 "[    .    1    .]" 1 
       321 1 40 GLN H    1 40 GLN HA   2.532 . 3.334 2.935 2.931 2.941     .  0 0 "[    .    1    .]" 1 
       322 1 40 GLN H    1 40 GLN HB2  1.932 . 2.399 2.548 2.517 2.597 0.198 14 0 "[    .    1    .]" 1 
       323 1 40 GLN H    1 40 GLN HG2  2.748 . 3.692 3.807 3.722 3.883 0.191  9 0 "[    .    1    .]" 1 
       324 1 40 GLN H    1 40 GLN HG3  2.579 . 3.410 2.633 2.557 2.688     .  0 0 "[    .    1    .]" 1 
       325 1 40 GLN HA   1 40 GLN HB2  2.230 . 2.852 2.986 2.978 2.992 0.140  6 0 "[    .    1    .]" 1 
       326 1 40 GLN HA   1 40 GLN HB3  2.087 . 2.631 2.431 2.408 2.450     .  0 0 "[    .    1    .]" 1 
       327 1 40 GLN HA   1 40 GLN HG2  2.491 . 3.267 2.654 2.593 2.721     .  0 0 "[    .    1    .]" 1 
       328 1 40 GLN HA   1 40 GLN HG3  2.372 . 3.076 3.101 3.004 3.188 0.112 14 0 "[    .    1    .]" 1 
       329 1 40 GLN HA   1 41 THR H    2.005 . 2.507 2.409 2.345 2.518 0.011  6 0 "[    .    1    .]" 1 
       330 1 40 GLN HB2  1 40 GLN HG2  2.138 . 2.709 2.958 2.951 2.962 0.253  1 0 "[    .    1    .]" 1 
       331 1 40 GLN HB2  1 41 THR H    2.600 . 3.445 3.513 3.387 3.611 0.166 10 0 "[    .    1    .]" 1 
       332 1 40 GLN HB3  1 40 GLN HE21 2.978 . 4.087 3.728 2.875 4.057     .  0 0 "[    .    1    .]" 1 
       333 1 40 GLN HB3  1 40 GLN HE22 3.212 . 4.502 4.306 3.881 4.472     .  0 0 "[    .    1    .]" 1 
       334 1 40 GLN HB3  1 40 GLN HG2  1.915 . 2.373 2.385 2.359 2.413 0.040 14 0 "[    .    1    .]" 1 
       335 1 40 GLN HB3  1 41 THR H    2.386 . 3.097 2.490 2.353 2.662     .  0 0 "[    .    1    .]" 1 
       336 1 40 GLN HE21 1 40 GLN HG2  2.598 . 3.442 2.181 2.107 2.223     .  0 0 "[    .    1    .]" 1 
       337 1 40 GLN HE21 1 40 GLN HG3  2.836 . 3.841 3.032 2.869 3.419     .  0 0 "[    .    1    .]" 1 
       338 1 40 GLN HE22 1 40 GLN HG3  2.861 . 3.884 3.823 3.749 3.999 0.115 15 0 "[    .    1    .]" 1 
       339 1 40 GLN HG2  1 41 THR H    3.116 . 4.330 4.230 4.123 4.352 0.022 10 0 "[    .    1    .]" 1 
       340 1 41 THR H    1 41 THR HA   2.782 . 3.750 2.870 2.855 2.886     .  0 0 "[    .    1    .]" 1 
       341 1 41 THR H    1 41 THR HB   3.290 . 4.643 3.608 3.562 3.656     .  0 0 "[    .    1    .]" 1 
       342 1 41 THR H    1 41 THR MG   2.649 . 3.526 2.358 2.278 2.416     .  0 0 "[    .    1    .]" 1 
       343 1 41 THR H    1 42 GLN H    3.496 . 5.024 4.251 4.037 4.359     .  0 0 "[    .    1    .]" 1 
       344 1 41 THR HA   1 41 THR HB   2.520 . 3.314 2.299 2.273 2.332     .  0 0 "[    .    1    .]" 1 
       345 1 41 THR HA   1 41 THR MG   2.452 . 3.204 3.124 3.106 3.138     .  0 0 "[    .    1    .]" 1 
       346 1 41 THR HA   1 42 GLN H    2.399 . 3.119 2.227 2.120 2.281     .  0 0 "[    .    1    .]" 1 
       347 1 41 THR HB   1 41 THR MG   2.275 . 2.922 2.108 2.103 2.115     .  0 0 "[    .    1    .]" 1 
       348 1 41 THR HB   1 42 GLN H    2.806 . 3.790 3.853 3.703 4.015 0.225 10 0 "[    .    1    .]" 1 
       349 1 42 GLN H    1 42 GLN HG2  2.837 . 3.843 3.108 1.950 4.223 0.380  6 0 "[    .    1    .]" 1 
       350 1 42 GLN H    1 42 GLN HG3  3.169 . 4.424 3.107 2.148 4.478 0.054 10 0 "[    .    1    .]" 1 
       351 1 42 GLN HA   1 42 GLN HB2  2.936 . 4.013 2.774 2.437 3.034     .  0 0 "[    .    1    .]" 1 
       352 1 42 GLN HA   1 43 TRP H    2.802 . 3.783 2.136 2.072 2.197     .  0 0 "[    .    1    .]" 1 
       353 1 42 GLN HB2  1 42 GLN HE21 2.964 . 4.062 3.189 1.805 4.416 0.354 15 0 "[    .    1    .]" 1 
       354 1 42 GLN HB2  1 42 GLN HG2  2.131 . 2.699 2.857 2.528 3.009 0.310  2 0 "[    .    1    .]" 1 
       355 1 42 GLN HB2  1 43 TRP H    2.652 . 3.531 3.725 3.178 4.222 0.691  6 5 "[-   .+  *1   **]" 1 
       356 1 42 GLN HE21 1 42 GLN HG2  2.888 . 3.930 2.969 2.213 3.504     .  0 0 "[    .    1    .]" 1 
       357 1 42 GLN HE21 1 42 GLN HG3  2.816 . 3.807 2.879 2.197 3.512     .  0 0 "[    .    1    .]" 1 
       358 1 42 GLN HE22 1 42 GLN HG2  2.975 . 4.081 3.811 3.467 4.077     .  0 0 "[    .    1    .]" 1 
       359 1 42 GLN HE22 1 42 GLN HG3  2.833 . 3.837 3.771 3.464 4.069 0.232  3 0 "[    .    1    .]" 1 
       360 1 43 TRP H    1 43 TRP QB   2.834 . 3.699 2.391 2.239 3.034     .  0 0 "[    .    1    .]" 1 
       361 1 43 TRP H    1 44 ASP H    2.722 . 3.648 2.174 2.086 2.257     .  0 0 "[    .    1    .]" 1 
       362 1 43 TRP HA   1 43 TRP QB   2.609 . 3.460 2.344 2.142 2.476     .  0 0 "[    .    1    .]" 1 
       363 1 43 TRP QB   1 44 ASP H    2.265 . 2.906 2.643 2.512 2.920 0.014  1 0 "[    .    1    .]" 1 
       364 1 44 ASP H    1 44 ASP HA   2.894 . 3.941 2.927 2.860 2.939     .  0 0 "[    .    1    .]" 1 
       365 1 44 ASP H    1 44 ASP HB2  2.532 . 3.334 2.849 2.358 3.072     .  0 0 "[    .    1    .]" 1 
       366 1 44 ASP H    1 44 ASP HB3  2.375 . 3.080 2.598 2.412 3.578 0.498  5 0 "[    .    1    .]" 1 
       367 1 44 ASP HA   1 44 ASP HB2  2.503 . 3.286 2.479 2.358 3.012     .  0 0 "[    .    1    .]" 1 
       368 1 44 ASP HA   1 44 ASP HB3  2.372 . 3.076 2.984 2.507 3.023     .  0 0 "[    .    1    .]" 1 
       369 1 46 PRO HA   1 46 PRO HB2  2.372 . 3.076 2.876 2.659 2.977     .  0 0 "[    .    1    .]" 1 
       370 1 46 PRO HA   1 46 PRO HB3  2.421 . 3.154 2.267 2.229 2.295     .  0 0 "[    .    1    .]" 1 
       371 1 46 PRO HA   1 46 PRO HD2  3.038 . 4.191 3.939 3.880 4.070     .  0 0 "[    .    1    .]" 1 
       372 1 46 PRO HA   1 46 PRO HD3  2.927 . 3.998 3.762 3.336 3.937     .  0 0 "[    .    1    .]" 1 
       373 1 46 PRO HA   1 46 PRO HG2  2.858 . 3.879 3.938 3.794 4.049 0.170 14 0 "[    .    1    .]" 1 
       374 1 46 PRO HA   1 46 PRO HG3  2.730 . 3.662 3.324 2.923 4.013 0.351  4 0 "[    .    1    .]" 1 
       375 1 46 PRO HA   1 47 THR H    2.169 . 2.757 2.301 2.168 2.372     .  0 0 "[    .    1    .]" 1 
       376 1 46 PRO HB2  1 46 PRO HD2  3.050 . 4.213 3.222 2.918 4.029     .  0 0 "[    .    1    .]" 1 
       377 1 46 PRO HB2  1 46 PRO HD3  3.165 . 4.417 3.920 3.855 4.083     .  0 0 "[    .    1    .]" 1 
       378 1 46 PRO HB2  1 46 PRO HG3  2.515 . 3.306 2.906 2.643 2.994     .  0 0 "[    .    1    .]" 1 
       379 1 46 PRO HB2  1 47 THR H    2.920 . 3.986 3.089 2.631 3.303     .  0 0 "[    .    1    .]" 1 
       380 1 46 PRO HB3  1 46 PRO HD2  2.880 . 3.917 3.890 3.851 3.975 0.058  9 0 "[    .    1    .]" 1 
       381 1 46 PRO HB3  1 46 PRO HD3  2.974 . 4.080 3.815 2.992 4.058     .  0 0 "[    .    1    .]" 1 
       382 1 46 PRO HB3  1 46 PRO HG3  2.417 . 3.148 2.297 2.239 2.319     .  0 0 "[    .    1    .]" 1 
       383 1 46 PRO HB3  1 47 THR H    2.659 . 3.543 3.089 2.801 3.611 0.068  9 0 "[    .    1    .]" 1 
       384 1 46 PRO HD2  1 46 PRO HG2  2.618 . 3.475 2.307 2.249 2.328     .  0 0 "[    .    1    .]" 1 
       385 1 46 PRO HD2  1 46 PRO HG3  2.368 . 3.069 2.934 2.713 3.000     .  0 0 "[    .    1    .]" 1 
       386 1 46 PRO HD3  1 46 PRO HG2  2.689 . 3.593 2.749 2.662 2.974     .  0 0 "[    .    1    .]" 1 
       387 1 46 PRO HD3  1 46 PRO HG3  2.320 . 2.993 2.308 2.254 2.329     .  0 0 "[    .    1    .]" 1 
       388 1 46 PRO HG2  1 47 THR H    3.512 . 5.054 5.012 4.340 5.205 0.151  7 0 "[    .    1    .]" 1 
       389 1 47 THR H    1 47 THR HA   2.615 . 3.470 2.709 2.206 2.944     .  0 0 "[    .    1    .]" 1 
       390 1 47 THR H    1 47 THR HB   2.427 . 3.163 2.830 2.421 3.914 0.751 14 1 "[    .    1   +.]" 1 
       391 1 47 THR H    1 47 THR MG   2.551 . 3.364 2.330 1.902 3.268     .  0 0 "[    .    1    .]" 1 
       392 1 47 THR H    1 48 TRP H    3.061 . 4.232 4.348 4.200 4.534 0.302  6 0 "[    .    1    .]" 1 
       393 1 47 THR HA   1 48 TRP H    2.164 . 2.749 2.741 2.281 2.880 0.131 11 0 "[    .    1    .]" 1 
       394 1 47 THR HB   1 47 THR MG   2.023 . 2.535 2.120 2.107 2.129     .  0 0 "[    .    1    .]" 1 
       395 1 47 THR HB   1 48 TRP H    2.414 . 3.142 3.084 1.832 3.361 0.219  8 0 "[    .    1    .]" 1 
       396 1 47 THR MG   1 48 TRP H    2.636 . 3.505 2.426 2.183 3.174     .  0 0 "[    .    1    .]" 1 
       397 1 47 THR MG   1 49 GLU H    3.037 . 4.190 2.262 1.456 3.742 0.428 12 0 "[    .    1    .]" 1 
       398 1 48 TRP H    1 48 TRP QB   2.475 . 3.097 2.450 2.202 2.891     .  0 0 "[    .    1    .]" 1 
       399 1 48 TRP HA   1 48 TRP QB   2.202 . 2.808 2.316 2.163 2.436     .  0 0 "[    .    1    .]" 1 
       400 1 48 TRP QB   1 49 GLU H    2.922 . 3.816 2.583 2.369 2.900     .  0 0 "[    .    1    .]" 1 
       401 1 48 TRP QB   1 49 GLU HA   3.135 . 4.364 4.128 3.852 4.292     .  0 0 "[    .    1    .]" 1 
       402 1 49 GLU H    1 49 GLU HB2  2.330 . 3.009 2.393 2.208 2.512     .  0 0 "[    .    1    .]" 1 
       403 1 49 GLU H    1 49 GLU HB3  2.773 . 3.735 3.478 3.039 3.700     .  0 0 "[    .    1    .]" 1 
       404 1 49 GLU H    1 49 GLU QG   2.767 . 3.724 3.323 2.758 3.766 0.042 12 0 "[    .    1    .]" 1 
       405 1 49 GLU HA   1 49 GLU HB2  2.357 . 3.051 2.944 2.775 3.022     .  0 0 "[    .    1    .]" 1 
       406 1 49 GLU HA   1 49 GLU HB3  2.226 . 2.845 2.638 2.491 2.908 0.063 12 0 "[    .    1    .]" 1 
       407 1 49 GLU HA   1 49 GLU QG   1.800 . 2.205 2.226 2.151 2.268 0.063  3 0 "[    .    1    .]" 1 
       408 1 49 GLU HA   1 50 SER H    2.256 . 2.892 2.178 2.005 2.329     .  0 0 "[    .    1    .]" 1 
       409 1 49 GLU HB3  1 49 GLU QG   1.908 . 2.363 2.293 2.118 2.397 0.034  9 0 "[    .    1    .]" 1 
       410 1 49 GLU QG   1 50 SER H    2.854 . 3.872 3.682 2.857 3.883 0.011  3 0 "[    .    1    .]" 1 
       411 1 50 SER HA   1 51 PRO HD3  2.043 . 2.565 2.448 2.309 2.619 0.054  1 0 "[    .    1    .]" 1 
       412 1 51 PRO HA   1 51 PRO HB3  2.419 . 3.151 2.280 2.259 2.293     .  0 0 "[    .    1    .]" 1 
       413 1 51 PRO HA   1 51 PRO HD3  2.596 . 3.439 3.469 3.388 3.504 0.065  3 0 "[    .    1    .]" 1 
       414 1 51 PRO HA   1 52 GLY H    2.606 . 3.455 2.423 2.280 2.544     .  0 0 "[    .    1    .]" 1 
       415 1 51 PRO HA   1 52 GLY HA2  3.022 . 4.164 4.311 4.269 4.352 0.188  7 0 "[    .    1    .]" 1 
       416 1 51 PRO HB3  1 51 PRO HD3  2.485 . 3.257 2.934 2.906 3.022     .  0 0 "[    .    1    .]" 1 
       417 1 51 PRO HB3  1 52 GLY H    3.984 . 5.968 3.294 3.120 3.547     .  0 0 "[    .    1    .]" 1 
       418 1 51 PRO HD3  1 52 GLY H    3.935 . 5.871 5.418 5.352 5.497     .  0 0 "[    .    1    .]" 1 
       419 1 52 GLY H    1 52 GLY HA2  2.513 . 3.303 2.829 2.793 2.844     .  0 0 "[    .    1    .]" 1 
       420 1 52 GLY HA2  1 53 ASP H    2.975 . 4.082 3.479 3.432 3.536     .  0 0 "[    .    1    .]" 1 
       421 1 53 ASP H    1 53 ASP HA   2.828 . 3.828 2.815 2.782 2.840     .  0 0 "[    .    1    .]" 1 
       422 1 53 ASP H    1 55 ALA HA   4.709 . 7.481 6.453 5.230 7.099     .  0 0 "[    .    1    .]" 1 
       423 1 54 ASP QB   1 55 ALA H    2.417 . 3.148 2.639 2.473 2.951     .  0 0 "[    .    1    .]" 1 
       424 1 55 ALA H    1 55 ALA MB   3.676 . 5.365 2.558 2.247 2.973     .  0 0 "[    .    1    .]" 1 
       425 1 56 SER HA   1 56 SER HG   3.107 . 4.313 3.017 2.328 3.808     .  0 0 "[    .    1    .]" 1 
    stop_

save_



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