NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
381737 1j7m 5012 cing recoord 4-filtered-FRED Wattos check violation distance


data_1j7m


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              594
    _Distance_constraint_stats_list.Viol_count                    5419
    _Distance_constraint_stats_list.Viol_total                    46955.625
    _Distance_constraint_stats_list.Viol_max                      1.295
    _Distance_constraint_stats_list.Viol_rms                      0.1069
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0316
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1733
    _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 11 MET   7.741 0.460 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 12 SER   5.259 0.460 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 13 THR  53.224 1.295 31 49 "[**************-***************+**************** **]" 
       1 14 VAL 137.088 1.119 34 50  [*******************************-*+****************]  
       1 15 GLY  57.504 1.119 34 50  [**************-******************+****************]  
       1 16 GLY   1.046 0.144 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 17 ASN  23.464 0.370  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 18 SER  13.622 0.393 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 19 GLY   0.488 0.089 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 20 GLY   0.517 0.089 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 21 ALA   6.260 0.393 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 22 PRO   1.606 0.137 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 23 CYS   2.066 0.101 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 24 VAL   0.247 0.247 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 25 PHE  14.018 0.243 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 26 PRO   1.353 0.120 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 27 PHE  19.226 0.454 10  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 28 THR   9.253 0.233 49  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 29 PHE 118.325 0.957 25 35 "[  * *** -1****.*** *****+ ** * ** **** **  ** ****]" 
       1 30 LEU 122.716 0.814 17 39 "[  ******-**** .*+* *********** *  **** **  *******]" 
       1 31 GLY   5.097 0.556 48  2 "[    .    1    .    2    .    3    .  - 4    .  + 5]" 
       1 32 ASN  18.525 0.540 40  1 "[    .    1    .    2    .    3    .    +    .    5]" 
       1 33 LYS  34.529 0.695 22  4 "[  * .  *-1    .    2 +  .    3    .    4    .    5]" 
       1 34 TYR  83.852 1.052 40 20 "[ *  * *  1 ***.    2*****  * *  * . * *+*-  . *  5]" 
       1 35 GLU  22.185 0.307 39  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 36 SER  13.765 0.255 28  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 37 CYS  18.936 0.301 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 38 THR  54.814 1.052 40 19 "[ *  * *  1  **.    2*****  * *  * . * -+**  . *  5]" 
       1 39 SER   8.590 0.285 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 40 ALA  58.084 0.957 25 33 "[ ** **  *1****.*** 2****+ ** * *  **** **- ** ***5]" 
       1 41 GLY   0.000 0.000  .  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 42 ARG  57.461 0.590  5  2 "[    +    1  - .    2    .    3    .    4    .    5]" 
       1 43 SER   0.749 0.048  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 44 ASP  24.615 0.310 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 45 GLY  26.011 0.310 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 46 LYS  25.775 0.843  5  3 "[    +    1  * .    2    .    3    .    4    .  - 5]" 
       1 47 MET  22.842 0.341 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 48 TRP  37.147 0.444  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 49 CYS   2.938 0.243 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 50 ALA  22.995 0.920 10 21 "[*  -.**  + *  *   *2   *.*   *  *** * ** ** .  * *]" 
       1 51 THR  46.379 1.295 31 49 "[**********-*******************+**************** **]" 
       1 52 THR   1.896 0.257 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 53 ALA   1.509 0.247 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 54 ASN   5.332 0.181 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 55 TYR  53.858 0.920 10 27 "[** -.*** + *  *   **   *.* * ** *** * ** ** .* * *]" 
       1 56 ASP   7.869 0.255 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 57 ASP   7.045 0.161  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 58 ASP   0.895 0.251  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 59 ARG  13.457 0.874  7  2 "[    . +  1    .    -    .    3    .    4    .    5]" 
       1 60 LYS   5.583 0.257 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 61 TRP  59.773 0.637  4 13 "[** +. ** * *  *   *2    .    3*   .   *4 -  .*   5]" 
       1 62 GLY   5.786 0.652 33  2 "[    .    1    -    2    .    3  + .    4    .    5]" 
       1 63 PHE  36.585 1.003 29 17 "[*   .** ** ** .    *    . * +* - *.* * * *  .    5]" 
       1 64 CYS   3.535 0.201  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 65 PRO  51.749 0.806 32 21 "[- ***   ****  *    *   *.    3*+*****  4  ***    5]" 
       1 66 ASP  36.095 0.806 32 21 "[- ***   ****  *    *   *.    3*+*****  4  ***    5]" 
       1 67 GLN   1.500 0.426 35  0 "[    .    1    .    2    .    3    .    4    .    5]" 
    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 11 MET H    1 11 MET HA   2.700     . 3.500 2.891 2.746 2.942     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         2 1 11 MET H    1 11 MET HB3  2.800     . 3.600 3.208 2.061 3.750 0.150  1  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         3 1 11 MET H    1 11 MET HB2  2.700     . 3.500 3.138 2.433 3.772 0.272 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         4 1 11 MET H    1 11 MET HG3  2.900     . 3.800 2.995 1.920 3.992 0.192  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         5 1 11 MET H    1 11 MET HG2  3.100 2.200 4.000 2.888 2.047 4.288 0.288  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         6 1 11 MET HA   1 11 MET HB3  2.300     . 3.000 2.439 2.304 2.978     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         7 1 11 MET HA   1 11 MET HB2  2.400     . 3.100 2.716 2.296 3.032     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         8 1 11 MET HA   1 12 SER H    2.100     . 2.700 2.421 2.109 3.160 0.460 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
         9 1 12 SER H    1 12 SER HA   2.300     . 3.000 2.825 2.257 2.947     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        10 1 12 SER H    1 12 SER HB3  3.000 2.100 3.900 3.588 2.541 3.908 0.008 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        11 1 12 SER H    1 12 SER HB2  2.400     . 3.100 2.704 2.493 3.337 0.237 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        12 1 12 SER HA   1 13 THR H    2.100     . 2.700 2.574 2.312 3.068 0.368 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        13 1 12 SER HA   1 22 PRO HA   2.400     . 3.100 2.888 1.700 3.237 0.137 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        14 1 12 SER HB3  1 13 THR H    2.600     . 3.400 2.417 1.747 3.410 0.053 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        15 1 12 SER HB2  1 13 THR H    2.800     . 3.600 3.328 2.265 3.718 0.118 50  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        16 1 13 THR H    1 13 THR HA   2.700     . 3.500 2.905 2.802 2.941     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        17 1 13 THR H    1 13 THR HB   2.700     . 3.500 3.574 3.489 3.678 0.178 31  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        18 1 13 THR H    1 13 THR HG1  2.200     . 2.900 2.380 2.020 3.005 0.105 23  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        19 1 13 THR H    1 13 THR MG   3.000 2.100 3.900 2.881 2.156 3.242     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        20 1 13 THR HA   1 13 THR HB   2.800     . 3.600 2.564 2.469 2.654     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        21 1 13 THR HA   1 13 THR MG   2.500     . 3.300 2.248 2.079 2.391     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        22 1 13 THR HA   1 14 VAL H    2.100     . 2.700 2.382 2.154 2.566     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        23 1 13 THR HB   1 13 THR HG1  2.600     . 3.400 2.643 2.113 2.830     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        24 1 13 THR HB   1 14 VAL H    2.200     . 2.900 2.233 1.926 2.667     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        25 1 13 THR HB   1 62 GLY QA   2.300     . 3.000 2.116 1.748 2.481     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        26 1 13 THR HG1  1 13 THR MG   2.600     . 3.400 2.287 1.826 2.984     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        27 1 13 THR MG   1 14 VAL H    3.500 2.400 4.600 3.339 3.035 3.672     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        28 1 13 THR MG   1 23 CYS H    3.200 2.200 4.200 3.229 2.814 3.507     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        29 1 13 THR MG   1 51 THR MG   4.400 3.100 5.700 2.213 1.805 2.639 1.295 31 49 "[**********-*******************+**************** **]" 1 
        30 1 13 THR MG   1 62 GLY QA   3.100 2.200 4.000 2.315 1.548 2.605 0.652 33  2 "[    .    1    -    2    .    3  + .    4    .    5]" 1 
        31 1 14 VAL H    1 14 VAL HB   2.600     . 3.400 3.340 2.910 3.619 0.219 29  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        32 1 14 VAL H    1 14 VAL QG   4.000 2.800 4.000 1.948 1.704 2.339 1.096  9 49 "[********+*************-********* *****************]" 1 
        33 1 14 VAL H    1 62 GLY QA   3.000 2.100 3.900 3.565 3.193 3.705     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        34 1 14 VAL H    1 63 PHE H    2.500     . 3.300 2.974 2.290 3.382 0.082  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        35 1 14 VAL HA   1 14 VAL HB   2.400     . 3.100 2.608 2.233 2.951     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        36 1 14 VAL HA   1 14 VAL QG   3.000 2.700 3.900 2.304 1.913 2.645 0.787 23 26 "[ **-.  * 1*  ******2* +*** * 3* * *   *4   ***  **]" 1 
        37 1 14 VAL HA   1 15 GLY H    1.900     . 2.500 2.702 2.477 3.322 0.822 16  6 "[    .   *1    -+   2   *.    3  * .    4  * .    5]" 1 
        38 1 14 VAL HB   1 15 GLY H    2.600     . 3.400 2.905 1.752 3.752 0.352  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        39 1 14 VAL QG   1 15 GLY H    3.900 2.900 5.100 2.155 1.781 3.453 1.119 34 46 "[**************. ******* ******** +****-***********]" 1 
        40 1 14 VAL QG   1 63 PHE QD   4.200 2.900 4.900 2.653 1.897 3.165 1.003 29 17 "[*   .** ** ** .    *    . * +* - *.* * * *  .    5]" 1 
        41 1 14 VAL QG   1 63 PHE HB3  3.200 2.200 4.200 2.582 2.210 2.848     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        42 1 14 VAL QG   1 63 PHE HB2  3.000 2.100 3.900 2.225 1.771 2.624 0.329 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        43 1 15 GLY H    1 15 GLY HA2  2.100     . 2.700 2.410 2.318 2.874 0.174  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        44 1 15 GLY HA3  1 16 GLY H    2.200     . 2.900 2.173 2.010 2.397     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        45 1 15 GLY HA3  1 63 PHE QD   2.600     . 3.400 2.463 1.633 2.879 0.167 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        46 1 15 GLY HA3  1 63 PHE QE   3.100 2.200 4.000 3.311 3.106 3.753     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        47 1 15 GLY HA2  1 16 GLY H    2.500     . 3.300 3.024 2.759 3.444 0.144 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        48 1 15 GLY HA2  1 63 PHE QD   2.800     . 3.600 3.210 2.445 3.909 0.309 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        49 1 16 GLY H    1 16 GLY HA3  2.300     . 3.000 2.677 2.297 2.862     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        50 1 16 GLY H    1 16 GLY HA2  2.100     . 2.700 2.317 2.285 2.716 0.016 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        51 1 16 GLY H    1 63 PHE QD   3.300 2.300 4.300 3.584 2.977 4.263     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        52 1 16 GLY H    1 63 PHE QE   3.300 2.300 4.300 3.816 3.143 4.347 0.047 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        53 1 16 GLY HA3  1 17 ASN H    2.100     . 2.700 2.205 2.089 2.720 0.020 26  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        54 1 16 GLY HA3  1 62 GLY QA   2.300     . 3.000 1.772 1.526 1.962 0.074 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        55 1 16 GLY HA2  1 17 ASN H    2.500     . 3.300 2.904 2.290 3.067     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        56 1 16 GLY HA2  1 61 TRP HH2  2.900     . 3.800 3.691 3.223 3.894 0.094 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        57 1 16 GLY HA2  1 62 GLY QA   3.000 2.100 3.900 3.139 3.056 3.220     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        58 1 17 ASN H    1 17 ASN HA   2.700     . 3.500 2.897 2.835 2.955     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        59 1 17 ASN H    1 18 SER H    2.200     . 2.900 1.977 1.524 3.169 0.269 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        60 1 17 ASN H    1 61 TRP H    2.800     . 3.600 3.531 3.100 3.712 0.112  4  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        61 1 17 ASN HA   1 17 ASN HB3  2.100     . 2.700 2.394 2.258 2.575     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        62 1 17 ASN HA   1 17 ASN HB2  2.200     . 2.900 2.511 2.362 2.782     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        63 1 17 ASN HA   1 18 SER H    2.800     . 3.600 3.149 2.698 3.490     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        64 1 17 ASN HB3  1 17 ASN HD21 2.400     . 3.100 3.168 2.124 3.410 0.310 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        65 1 17 ASN HB3  1 17 ASN HD22 3.300 2.300 4.300 3.901 3.420 4.007     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        66 1 17 ASN HB2  1 17 ASN HD21 2.400     . 3.100 3.074 2.097 3.470 0.370  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        67 1 17 ASN HD21 1 18 SER H    2.500     . 3.300 2.739 1.823 3.484 0.184 28  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        68 1 17 ASN HD21 1 60 LYS HA   2.900     . 3.800 3.653 3.136 3.893 0.093  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        69 1 17 ASN HD22 1 60 LYS HA   2.200     . 2.900 2.218 1.682 2.847     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        70 1 17 ASN HD22 1 60 LYS HG3  3.300 2.300 4.300 4.288 3.310 4.420 0.120 42  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        71 1 17 ASN HD22 1 61 TRP H    2.900     . 3.800 2.200 1.890 3.066 0.110 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        72 1 17 ASN HD22 1 61 TRP HE1  3.100 2.200 4.000 4.044 3.550 4.162 0.162 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        73 1 18 SER H    1 18 SER HA   2.700     . 3.500 2.833 2.260 2.939     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        74 1 18 SER H    1 18 SER HB3  2.700     . 3.500 3.424 2.877 3.754 0.254 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        75 1 18 SER H    1 18 SER HB2  2.500     . 3.300 2.943 2.499 3.472 0.172 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        76 1 18 SER H    1 18 SER HG   2.500     . 3.300 3.150 2.588 3.432 0.132 34  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        77 1 18 SER H    1 19 GLY H    2.600     . 3.400 2.644 2.112 3.276     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        78 1 18 SER HA   1 18 SER HB3  2.200     . 2.900 2.348 2.248 2.445     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        79 1 18 SER HB3  1 21 ALA H    2.900     . 3.800 3.560 2.653 3.893 0.093 42  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        80 1 18 SER HB3  1 21 ALA MB   2.600     . 3.400 2.327 1.543 2.733 0.257 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        81 1 18 SER HB3  1 51 THR MG   2.900     . 3.800 2.633 1.749 3.093 0.251 42  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        82 1 18 SER HB2  1 21 ALA H    2.500     . 3.300 2.942 2.085 3.514 0.214 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        83 1 18 SER HB2  1 21 ALA MB   3.100 2.200 4.000 2.609 1.807 3.201 0.393 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        84 1 19 GLY H    1 19 GLY QA   2.400     . 3.100 2.245 2.185 2.324     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        85 1 19 GLY QA   1 20 GLY H    3.100 2.200 4.000 2.382 2.111 2.890 0.089 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        86 1 20 GLY H    1 20 GLY HA3  2.500     . 3.300 2.644 2.297 2.956     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        87 1 20 GLY H    1 20 GLY HA2  2.300     . 3.000 2.757 2.321 2.956     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        88 1 20 GLY H    1 21 ALA H    2.400     . 3.100 2.504 1.916 3.124 0.024 47  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        89 1 20 GLY HA3  1 21 ALA H    2.900     . 3.800 3.381 2.803 3.575     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        90 1 20 GLY HA2  1 21 ALA H    3.000 2.100 3.900 3.058 2.564 3.556     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        91 1 21 ALA H    1 21 ALA HA   2.400     . 3.100 2.908 2.825 2.952     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        92 1 21 ALA H    1 21 ALA MB   2.500     . 3.300 2.293 2.071 2.687     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        93 1 21 ALA H    1 51 THR MG   4.200 2.900 5.500 3.959 3.360 4.447     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        94 1 21 ALA HA   1 21 ALA MB   2.200     . 2.900 2.109 2.080 2.131     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        95 1 21 ALA HA   1 22 PRO HD2  2.200     . 2.900 2.695 2.549 2.937 0.037 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        96 1 21 ALA HA   1 22 PRO HD3  2.000     . 2.600 1.930 1.718 2.189     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        97 1 21 ALA MB   1 22 PRO HD2  2.600     . 3.400 2.572 2.293 2.751     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        98 1 21 ALA MB   1 22 PRO HD3  3.000 2.100 3.900 3.137 2.835 3.276     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
        99 1 21 ALA MB   1 51 THR HG1  3.500 2.400 4.600 3.291 2.662 3.819     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       100 1 21 ALA MB   1 51 THR MG   3.300 2.300 4.300 2.421 1.999 2.707 0.301 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       101 1 22 PRO HA   1 23 CYS H    2.000     . 2.600 2.349 2.151 2.598     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       102 1 22 PRO QB   1 23 CYS H    2.900     . 3.800 2.765 2.227 3.360     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       103 1 22 PRO HD2  1 22 PRO QG   2.300     . 3.000 2.197 2.162 2.248     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       104 1 22 PRO HD3  1 22 PRO QG   2.500     . 3.300 2.187 2.169 2.208     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       105 1 23 CYS H    1 23 CYS HB2  2.300     . 3.000 2.668 2.309 2.899     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       106 1 23 CYS HA   1 23 CYS HB3  2.100     . 2.700 2.410 2.311 2.578     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       107 1 23 CYS HA   1 23 CYS HB2  2.600     . 3.400 3.015 2.987 3.039     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       108 1 23 CYS HA   1 24 VAL H    2.000     . 2.600 2.215 2.133 2.314     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       109 1 23 CYS HA   1 51 THR HA   2.300     . 3.000 2.225 1.778 2.803     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       110 1 23 CYS HA   1 51 THR MG   2.800     . 3.600 2.898 2.731 3.074     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       111 1 23 CYS HB3  1 25 PHE QE   3.200 2.200 4.200 3.217 2.315 3.614     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       112 1 23 CYS HB3  1 25 PHE HZ   2.500     . 3.300 3.307 3.013 3.388 0.088 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       113 1 23 CYS HB2  1 25 PHE QE   3.000 2.100 3.900 2.896 1.999 3.704 0.101 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       114 1 23 CYS HB2  1 25 PHE HZ   2.700     . 3.500 3.406 2.808 3.585 0.085 22  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       115 1 24 VAL H    1 24 VAL HB   2.200     . 2.900 2.549 2.421 2.665     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       116 1 24 VAL H    1 51 THR HA   2.200     . 2.900 2.476 2.226 2.846     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       117 1 24 VAL HA   1 24 VAL HB   2.400     . 3.100 3.027 3.019 3.035     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       118 1 24 VAL HA   1 24 VAL MG1  2.400     . 3.100 2.390 2.259 2.530     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       119 1 24 VAL HA   1 24 VAL MG2  2.500     . 3.300 2.366 2.230 2.481     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       120 1 24 VAL HB   1 24 VAL MG1  2.300     . 3.000 2.112 2.081 2.134     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       121 1 24 VAL HB   1 24 VAL MG2  2.200     . 2.900 2.095 2.078 2.129     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       122 1 24 VAL MG1  1 53 ALA H    3.100 2.200 4.000 2.976 2.544 3.255     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       123 1 24 VAL MG1  1 53 ALA HA   2.500     . 3.300 2.170 1.780 2.513     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       124 1 24 VAL MG1  1 53 ALA MB   3.100 2.200 4.000 2.444 1.953 2.654 0.247 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       125 1 24 VAL MG2  1 52 THR H    3.600 2.500 4.700 3.529 3.269 3.789     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       126 1 24 VAL MG2  1 53 ALA H    3.400 2.400 4.400 3.466 2.806 3.597     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       127 1 25 PHE H    1 25 PHE HA   2.600     . 3.400 2.931 2.894 2.939     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       128 1 25 PHE H    1 25 PHE HB3  2.700     . 3.500 3.677 3.630 3.726 0.226 30  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       129 1 25 PHE H    1 25 PHE HB2  2.400     . 3.100 2.519 2.421 2.807     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       130 1 25 PHE HA   1 25 PHE QD   2.400     . 3.100 2.302 1.811 3.090     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       131 1 25 PHE HB3  1 25 PHE QD   2.500     . 3.300 2.619 2.336 2.727     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       132 1 25 PHE HB2  1 25 PHE QD   2.400     . 3.100 2.293 2.197 2.520     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       133 1 25 PHE QD   1 27 PHE H    3.200 2.200 4.200 2.682 2.446 3.274     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       134 1 25 PHE QD   1 35 GLU HA   2.900     . 3.800 3.191 2.480 4.037 0.237 19  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       135 1 25 PHE QD   1 36 SER HA   3.300 2.300 4.300 3.875 3.251 4.165     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       136 1 25 PHE QE   1 37 CYS H    3.300 2.300 4.300 4.018 3.279 4.262     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       137 1 25 PHE QE   1 37 CYS HA   3.100 2.200 4.000 3.180 2.420 3.866     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       138 1 25 PHE QE   1 49 CYS HB3  2.900     . 3.800 3.191 2.515 3.842 0.042  1  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       139 1 25 PHE QE   1 49 CYS HB2  3.000 2.100 3.900 2.905 1.857 3.485 0.243 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       140 1 25 PHE HZ   1 37 CYS H    2.900     . 3.800 3.767 3.628 3.877 0.077 33  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       141 1 25 PHE HZ   1 49 CYS HB3  2.700     . 3.500 2.519 2.021 2.919     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       142 1 25 PHE HZ   1 49 CYS HB2  2.800     . 3.600 2.801 2.442 3.214     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       143 1 26 PRO HA   1 26 PRO HB3  2.200     . 2.900 2.266 2.252 2.305     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       144 1 26 PRO HA   1 26 PRO HB2  2.400     . 3.100 2.804 2.681 2.859     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       145 1 26 PRO HA   1 26 PRO QG   3.100 2.200 4.000 3.399 3.289 3.533     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       146 1 26 PRO HA   1 27 PHE H    2.100     . 2.700 2.202 2.152 2.245     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       147 1 26 PRO HB3  1 27 PHE H    2.900     . 3.800 3.796 3.669 3.920 0.120 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       148 1 26 PRO HB2  1 27 PHE H    2.800     . 3.600 3.530 3.228 3.676 0.076  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       149 1 26 PRO HD2  1 26 PRO QG   2.200     . 2.900 2.219 2.173 2.248     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       150 1 26 PRO HD3  1 26 PRO QG   2.100     . 2.700 2.184 2.171 2.201     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       151 1 27 PHE H    1 27 PHE HA   2.800     . 3.600 2.943 2.927 2.953     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       152 1 27 PHE H    1 27 PHE HB3  2.700     . 3.500 2.952 2.824 3.227     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       153 1 27 PHE H    1 34 TYR H    2.300     . 3.000 3.193 3.088 3.283 0.283 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       154 1 27 PHE HA   1 27 PHE HB3  2.100     . 2.700 2.472 2.318 2.527     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       155 1 27 PHE HA   1 27 PHE HB2  2.100     . 2.700 2.414 2.363 2.578     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       156 1 27 PHE HA   1 28 THR H    2.100     . 2.700 2.428 2.091 2.898 0.198 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       157 1 27 PHE HA   1 53 ALA HA   2.400     . 3.100 3.050 2.542 3.205 0.105 24  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       158 1 27 PHE HB3  1 50 ALA MB   2.800     . 3.600 2.635 1.812 2.917 0.188 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       159 1 27 PHE HB2  1 28 THR H    2.400     . 3.100 2.609 1.620 3.267 0.167 49  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       160 1 27 PHE HB2  1 50 ALA MB   2.600     . 3.400 2.275 1.900 2.771     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       161 1 27 PHE HZ   1 38 THR MG   2.600     . 3.400 1.806 1.346 2.331 0.454 10  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       162 1 27 PHE HZ   1 49 CYS HA   2.500     . 3.300 2.486 2.165 2.939     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       163 1 28 THR H    1 28 THR HA   2.600     . 3.400 2.915 2.893 2.947     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       164 1 28 THR H    1 55 TYR H    3.300 2.300 4.300 2.804 2.160 3.437 0.140 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       165 1 28 THR HA   1 28 THR HB   2.500     . 3.300 3.034 3.014 3.047     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       166 1 28 THR HA   1 28 THR MG   2.700     . 3.500 2.391 2.181 2.558     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       167 1 28 THR HA   1 29 PHE H    2.000     . 2.600 2.085 1.932 2.147     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       168 1 28 THR HA   1 34 TYR H    3.100 2.200 4.000 2.705 2.513 3.144     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       169 1 28 THR HA   1 34 TYR QD   3.200 2.200 4.200 3.833 2.278 4.433 0.233 49  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       170 1 28 THR HB   1 28 THR MG   2.400     . 3.100 2.093 2.068 2.119     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       171 1 28 THR HB   1 54 ASN HA   2.400     . 3.100 2.928 2.533 3.165 0.065 48  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       172 1 28 THR HB   1 54 ASN HD21 3.300 2.300 4.300 3.366 2.955 4.150     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       173 1 28 THR HB   1 55 TYR H    3.000 2.100 3.900 3.572 2.325 3.957 0.057 47  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       174 1 28 THR MG   1 29 PHE HA   4.100 2.900 5.300 3.806 3.466 4.112     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       175 1 28 THR MG   1 54 ASN HD21 3.800 2.700 4.900 3.959 3.699 4.038     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       176 1 29 PHE H    1 29 PHE HA   2.900     . 3.800 2.942 2.776 2.961     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       177 1 29 PHE H    1 29 PHE HB3  2.500     . 3.300 2.807 2.618 3.629 0.329 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       178 1 29 PHE H    1 29 PHE HB2  2.500     . 3.300 2.912 2.487 3.031     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       179 1 29 PHE H    1 32 ASN H    2.400     . 3.100 3.157 3.065 3.374 0.274 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       180 1 29 PHE H    1 33 LYS HA   3.000 2.100 3.900 3.691 3.123 3.958 0.058 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       181 1 29 PHE H    1 34 TYR QD   2.900     . 3.800 3.421 2.068 3.986 0.186 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       182 1 29 PHE H    1 34 TYR QE   2.900     . 3.800 3.213 1.663 4.060 0.337 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       183 1 29 PHE HA   1 29 PHE HB3  2.700     . 3.500 2.994 2.715 3.025     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       184 1 29 PHE HA   1 29 PHE HB2  2.300     . 3.000 2.591 2.517 2.796     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       185 1 29 PHE HA   1 30 LEU H    2.000     . 2.600 2.224 1.757 3.026 0.426 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       186 1 29 PHE HA   1 31 GLY H    3.100 2.200 4.000 3.851 3.613 4.170 0.170 48  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       187 1 29 PHE HA   1 56 ASP H    2.800     . 3.600 3.548 3.161 3.855 0.255 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       188 1 29 PHE HB3  1 29 PHE QD   2.500     . 3.300 2.390 2.244 2.560     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       189 1 29 PHE HB3  1 34 TYR QD   3.000 2.100 3.900 3.437 3.247 4.568 0.668 12  1 "[    .    1 +  .    2    .    3    .    4    .    5]" 1 
       190 1 29 PHE HB2  1 34 TYR QD   3.300 2.300 4.300 3.018 2.450 3.698     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       191 1 29 PHE HB2  1 34 TYR QE   2.800     . 3.600 2.543 1.704 3.240 0.296 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       192 1 29 PHE HB2  1 48 TRP HH2  2.900     . 3.800 3.528 2.963 4.244 0.444  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       193 1 29 PHE QD   1 30 LEU HG   3.300 2.300 4.300 4.301 3.577 4.773 0.473 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       194 1 29 PHE QD   1 30 LEU MD2  3.400 2.400 4.400 2.605 2.306 3.057 0.094 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       195 1 29 PHE QD   1 30 LEU MD1  4.100 2.900 5.300 3.175 2.157 4.604 0.743 40 17 "[    *   -1*** .  * 2* **.    3    * ** +*   * * *5]" 1 
       196 1 29 PHE QD   1 40 ALA MB   3.400 2.400 4.400 1.838 1.443 2.457 0.957 25 31 "[  * **  *1****.*** 2****+ ** * -  **** **  ** ***5]" 1 
       197 1 29 PHE QD   1 48 TRP HZ2  3.100 2.200 4.000 2.821 2.069 3.542 0.131 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       198 1 29 PHE QE   1 30 LEU HG   3.200 2.200 4.200 3.894 2.657 4.733 0.533 12  3 "[    .   *1 +  .    2    .    3    .    -    .    5]" 1 
       199 1 29 PHE QE   1 30 LEU MD2  3.400 2.400 4.400 2.623 1.912 3.087 0.488  7  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       200 1 29 PHE QE   1 30 LEU MD1  4.000 2.800 5.200 2.938 1.986 4.239 0.814 17 23 "[  * -*   1* * .*+* 2** ** *  *    ** * 4*  ** ***5]" 1 
       201 1 29 PHE QE   1 40 ALA MB   3.100 2.200 4.000 2.202 1.843 2.803 0.357 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       202 1 29 PHE QE   1 41 GLY HA3  2.700     . 3.500 2.758 2.368 3.404     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       203 1 29 PHE QE   1 41 GLY HA2  3.600 2.500 4.700 3.699 3.332 4.022     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       204 1 29 PHE QE   1 48 TRP HZ2  2.800     . 3.600 2.385 1.722 3.303 0.278  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       205 1 29 PHE QE   1 55 TYR QE   3.500 2.400 4.600 2.492 1.577 3.160 0.823 28  5 "[    . *  1    .    -    .  + 3  * .    4    .    *]" 1 
       206 1 30 LEU H    1 30 LEU HA   2.000     . 2.600 2.279 2.226 2.685 0.085 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       207 1 30 LEU H    1 30 LEU QB   1.900     . 2.500 2.879 2.580 3.021 0.521 11 13 "[    **   1+ - . *  2**  * *  3    **   4*   *    5]" 1 
       208 1 30 LEU H    1 30 LEU HG   2.700     . 3.500 3.827 3.246 3.972 0.472 25  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       209 1 30 LEU H    1 30 LEU MD1  3.100 2.200 4.000 2.337 1.423 3.373 0.777  3 10 "[  + * *  1    .*   2 ** .    -    . *  *   *.    5]" 1 
       210 1 30 LEU H    1 31 GLY H    2.300     . 3.000 3.086 2.877 3.556 0.556 48  2 "[    .    1    .    2    .    3    .  - 4    .  + 5]" 1 
       211 1 30 LEU HA   1 30 LEU QB   2.200     . 2.900 2.391 2.234 2.456     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       212 1 30 LEU HA   1 30 LEU HG   2.800     . 3.600 3.412 2.539 3.808 0.208 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       213 1 30 LEU HA   1 30 LEU MD1  2.500     . 3.300 1.928 1.608 2.448 0.092 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       214 1 30 LEU QB   1 30 LEU MD2  2.700     . 3.100 2.079 1.810 2.444 0.090 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       215 1 30 LEU QB   1 30 LEU MD1  2.700 2.600 3.500 2.421 2.040 2.653 0.560 50 10 "[   *.  * -    .    *    .* **3 *  .    4    .*   +]" 1 
       216 1 30 LEU QB   1 30 LEU HG   2.300     . 3.000 2.164 2.134 2.309     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       217 1 30 LEU QB   1 32 ASN HD21 3.500 2.400 4.600 3.457 2.813 4.381     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       218 1 30 LEU MD2  1 30 LEU HG   2.100     . 2.700 2.059 2.014 2.109     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       219 1 30 LEU MD1  1 30 LEU HG   2.400     . 3.100 2.049 2.021 2.093     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       220 1 30 LEU MD1  1 31 GLY H    4.000 2.800 5.200 4.087 3.811 4.412     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       221 1 31 GLY H    1 31 GLY HA2  2.100     . 2.700 2.357 2.318 2.484     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       222 1 31 GLY H    1 32 ASN H    2.400     . 3.100 2.734 2.107 2.937     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       223 1 31 GLY HA2  1 32 ASN H    2.800     . 3.600 3.433 3.241 3.565     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       224 1 32 ASN H    1 32 ASN HA   2.400     . 3.100 2.946 2.926 2.956     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       225 1 32 ASN H    1 32 ASN HB3  2.800     . 3.600 3.703 3.649 3.833 0.233 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       226 1 32 ASN H    1 32 ASN HB2  2.300     . 3.000 2.574 2.435 2.923     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       227 1 32 ASN H    1 32 ASN HD22 3.000 2.100 3.900 3.973 3.904 4.053 0.153 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       228 1 32 ASN H    1 34 TYR QE   3.300 2.300 4.300 3.887 2.714 4.464 0.164 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       229 1 32 ASN HA   1 32 ASN HB3  2.200     . 2.900 2.433 2.315 2.502     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       230 1 32 ASN HA   1 32 ASN HB2  2.600     . 3.400 3.017 2.979 3.028     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       231 1 32 ASN HA   1 33 LYS H    1.900     . 2.500 2.209 2.111 2.322     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       232 1 32 ASN HA   1 33 LYS QG   3.300 2.300 4.300 3.439 3.186 3.813     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       233 1 32 ASN HB3  1 32 ASN HD21 2.800     . 3.600 3.301 3.220 3.377     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       234 1 32 ASN HB3  1 33 LYS H    2.400     . 3.100 3.033 2.610 3.197 0.097 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       235 1 32 ASN HB3  1 34 TYR QE   3.100 2.200 4.000 2.680 2.079 3.869 0.121  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       236 1 32 ASN HB2  1 32 ASN HD21 2.200     . 2.900 2.109 2.078 2.146     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       237 1 32 ASN HB2  1 32 ASN HD22 2.600     . 3.400 3.421 3.402 3.437 0.037 22  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       238 1 32 ASN HB2  1 34 TYR QE   2.700     . 3.500 2.070 1.360 2.574 0.540 40  1 "[    .    1    .    2    .    3    .    +    .    5]" 1 
       239 1 33 LYS H    1 33 LYS HB3  2.400     . 3.100 3.501 3.277 3.562 0.462 31  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       240 1 33 LYS H    1 33 LYS HB2  2.200     . 2.900 2.475 2.305 3.263 0.363  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       241 1 33 LYS H    1 33 LYS QG   3.200 2.200 4.200 2.113 1.606 2.740 0.594  8  2 "[    .  +-1    .    2    .    3    .    4    .    5]" 1 
       242 1 33 LYS H    1 33 LYS QD   3.100 2.200 4.000 3.448 1.505 3.913 0.695 22  2 "[  - .    1    .    2 +  .    3    .    4    .    5]" 1 
       243 1 33 LYS HA   1 33 LYS HB3  2.400     . 3.100 2.407 2.250 2.485     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       244 1 33 LYS HA   1 33 LYS HB2  2.400     . 3.100 3.015 2.770 3.030     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       245 1 33 LYS HA   1 33 LYS QG   2.900     . 3.800 2.658 2.451 3.224     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       246 1 33 LYS HA   1 34 TYR H    1.800     . 2.300 2.220 2.157 2.273     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       247 1 33 LYS HB3  1 34 TYR H    3.200 2.200 4.200 3.507 3.286 3.916     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       248 1 33 LYS QE   1 33 LYS QG   3.400 2.400 4.400 2.343 2.127 2.857 0.273 23  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       249 1 34 TYR H    1 34 TYR HB3  2.800     . 3.600 3.688 3.608 3.762 0.162 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       250 1 34 TYR H    1 34 TYR HB2  2.200     . 2.900 2.537 2.383 2.764     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       251 1 34 TYR H    1 34 TYR QD   2.600     . 3.400 3.077 2.154 3.513 0.113 48  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       252 1 34 TYR H    1 34 TYR QE   3.900 2.700 5.100 4.795 4.401 5.006     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       253 1 34 TYR HA   1 34 TYR HB3  2.300     . 3.000 2.450 2.346 2.514     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       254 1 34 TYR HA   1 34 TYR HB2  2.500     . 3.300 3.015 2.997 3.021     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       255 1 34 TYR HA   1 34 TYR QD   2.700     . 3.500 2.269 1.726 3.179 0.174  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       256 1 34 TYR HA   1 35 GLU H    1.800     . 2.300 2.040 1.928 2.080     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       257 1 34 TYR HA   1 36 SER H    2.500     . 3.300 3.291 3.142 3.423 0.123 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       258 1 34 TYR HB3  1 34 TYR QD   2.500     . 3.300 2.635 2.289 2.789     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       259 1 34 TYR HB3  1 35 GLU H    2.900     . 3.800 3.520 3.296 3.847 0.047 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       260 1 34 TYR HB3  1 36 SER H    2.500     . 3.300 3.146 2.867 3.340 0.040 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       261 1 34 TYR HB2  1 34 TYR QD   2.500     . 3.300 2.438 2.335 2.638     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       262 1 34 TYR QD   1 35 GLU H    3.400 2.400 4.400 4.016 3.526 4.592 0.192  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       263 1 34 TYR QD   1 38 THR HB   2.800     . 3.600 2.800 1.775 3.374 0.225 50  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       264 1 34 TYR QD   1 38 THR HG1  3.400 2.400 4.400 3.866 2.820 4.358     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       265 1 34 TYR QD   1 38 THR MG   3.800 2.700 4.900 2.500 1.648 3.446 1.052 40 14 "[ *  * *  1  * .    2*** *    3    . * -+**  . *  5]" 1 
       266 1 34 TYR QD   1 40 ALA MB   4.100 2.900 5.300 4.003 3.446 4.335     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       267 1 34 TYR QE   1 38 THR HB   2.900     . 3.800 3.523 2.639 4.008 0.208 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       268 1 34 TYR QE   1 38 THR HG1  3.000 2.100 3.900 3.260 1.764 3.953 0.336 50  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       269 1 34 TYR QE   1 38 THR MG   4.200 2.900 5.500 2.764 2.169 3.556 0.731 21  8 "[    .    1   -.    2+ **.  * *  * .    4 *  .    5]" 1 
       270 1 34 TYR QE   1 40 ALA MB   3.800 2.700 4.900 2.480 1.945 3.135 0.755 40  6 "[ *  *    1    .    2    .    *    .    + -  . *  5]" 1 
       271 1 35 GLU H    1 35 GLU HB3  2.500     . 3.300 3.572 3.511 3.607 0.307 39  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       272 1 35 GLU H    1 35 GLU HB2  2.400     . 3.100 2.449 2.289 2.919     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       273 1 35 GLU H    1 35 GLU HG3  2.500     . 3.300 2.423 1.638 3.407 0.107 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       274 1 35 GLU H    1 35 GLU HG2  3.100 2.200 4.000 3.541 2.202 3.934     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       275 1 35 GLU H    1 36 SER H    2.100     . 2.700 2.209 2.017 2.479     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       276 1 35 GLU HA   1 35 GLU HB2  2.200     . 2.900 3.007 2.953 3.020 0.120 29  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       277 1 35 GLU HA   1 35 GLU HG2  2.600     . 3.400 2.643 2.392 3.021     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       278 1 35 GLU HB2  1 35 GLU HG3  2.000     . 2.600 2.470 2.273 2.618 0.018  1  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       279 1 36 SER H    1 36 SER HA   2.400     . 3.100 2.923 2.902 2.934     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       280 1 36 SER H    1 36 SER HB3  2.500     . 3.300 3.333 3.240 3.458 0.158 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       281 1 36 SER H    1 36 SER HB2  2.700     . 3.500 3.681 3.615 3.755 0.255 28  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       282 1 36 SER HA   1 36 SER HB3  3.400 2.400 4.400 2.376 2.331 2.420 0.069 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       283 1 36 SER HA   1 36 SER HB2  2.200     . 2.900 2.572 2.526 2.657     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       284 1 36 SER HA   1 37 CYS H    2.300     . 3.000 2.703 2.560 2.831     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       285 1 36 SER HB3  1 37 CYS H    2.700     . 3.500 3.497 3.373 3.571 0.071 13  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       286 1 37 CYS H    1 37 CYS HA   2.500     . 3.300 2.835 2.808 2.872     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       287 1 37 CYS H    1 37 CYS HB3  2.700     . 3.500 3.607 3.589 3.622 0.122 30  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       288 1 37 CYS H    1 37 CYS HB2  2.300     . 3.000 2.511 2.406 2.854     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       289 1 37 CYS HA   1 37 CYS HB3  2.300     . 3.000 2.468 2.328 2.532     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       290 1 37 CYS HA   1 37 CYS HB2  3.000 2.100 3.900 3.015 2.992 3.023     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       291 1 37 CYS HA   1 38 THR H    2.100     . 2.700 2.388 2.272 2.464     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       292 1 37 CYS HA   1 38 THR MG   3.600 2.500 4.700 3.738 3.621 3.856     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       293 1 37 CYS HB3  1 38 THR H    2.500     . 3.300 2.343 2.153 2.686     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       294 1 37 CYS HB3  1 47 MET HB3  2.200     . 2.900 2.898 2.656 3.003 0.103 29  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       295 1 37 CYS HB3  1 48 TRP H    3.000 2.100 3.900 3.581 3.131 3.901 0.001  2  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       296 1 37 CYS HB2  1 38 THR H    2.500     . 3.300 3.520 3.423 3.601 0.301 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       297 1 38 THR H    1 38 THR MG   2.500     . 3.300 2.329 2.098 2.549     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       298 1 38 THR H    1 48 TRP H    2.400     . 3.100 2.964 2.680 3.130 0.030 31  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       299 1 38 THR HA   1 38 THR HG1  2.000     . 2.600 2.630 2.407 2.700 0.100 50  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       300 1 38 THR HA   1 38 THR MG   3.400 2.400 4.400 3.217 3.202 3.230     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       301 1 38 THR HB   1 38 THR HG1  2.100     . 2.700 2.172 2.132 2.304     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       302 1 38 THR HG1  1 38 THR MG   3.300 2.300 4.300 2.959 2.916 3.009     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       303 1 38 THR HG1  1 39 SER H    2.500     . 3.300 2.545 2.199 2.760     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       304 1 38 THR HG1  1 40 ALA H    2.500     . 3.300 3.000 2.740 3.211     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       305 1 38 THR HG1  1 40 ALA MB   3.200 2.200 4.200 2.888 2.613 3.154     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       306 1 38 THR MG   1 39 SER H    3.800 2.700 4.900 3.179 2.939 3.352     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       307 1 38 THR MG   1 40 ALA H    2.700     . 3.500 2.216 2.020 2.468     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       308 1 38 THR MG   1 40 ALA MB   3.100 2.200 4.000 2.168 1.927 2.476 0.273 13  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       309 1 38 THR MG   1 48 TRP H    4.000 2.800 5.200 3.290 3.109 3.526     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       310 1 38 THR MG   1 48 TRP HD1  3.500 2.400 4.600 3.710 3.588 3.825     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       311 1 38 THR MG   1 48 TRP HE1  3.100 2.200 4.000 2.848 2.550 3.015     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       312 1 38 THR MG   1 48 TRP HZ2  3.500 2.400 4.600 2.958 2.475 3.199     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       313 1 39 SER H    1 39 SER HA   2.700     . 3.500 2.932 2.906 2.943     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       314 1 39 SER H    1 40 ALA H    2.100     . 2.700 2.020 1.786 2.235     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       315 1 39 SER HA   1 39 SER HB3  2.300     . 3.000 2.397 2.303 2.447     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       316 1 39 SER HA   1 39 SER HB2  2.500     . 3.300 2.541 2.492 2.653     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       317 1 39 SER HA   1 48 TRP H    2.900     . 3.800 3.102 2.934 3.308     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       318 1 39 SER HA   1 48 TRP HD1  2.000     . 2.600 2.555 2.155 2.672 0.072 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       319 1 39 SER HA   1 48 TRP HE1  3.000 2.100 3.900 3.102 2.693 3.315     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       320 1 39 SER HB3  1 47 MET HB3  2.700     . 3.500 3.659 3.571 3.785 0.285 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       321 1 40 ALA H    1 40 ALA MB   2.500     . 3.300 2.061 1.985 2.217     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       322 1 40 ALA H    1 48 TRP HE1  3.100 2.200 4.000 2.868 2.503 3.129     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       323 1 40 ALA HA   1 41 GLY H    2.000     . 2.600 2.187 2.119 2.329     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       324 1 40 ALA HA   1 42 ARG H    2.400     . 3.100 3.271 3.164 3.339 0.239 10  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       325 1 40 ALA MB   1 41 GLY H    3.100 2.200 4.000 2.924 2.658 3.085     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       326 1 40 ALA MB   1 48 TRP HE1  3.800 2.700 4.900 3.290 3.082 3.526     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       327 1 41 GLY H    1 41 GLY HA2  2.300     . 3.000 2.306 2.283 2.323     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       328 1 41 GLY H    1 42 ARG H    2.500     . 3.300 2.741 2.602 2.879     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       329 1 41 GLY HA2  1 42 ARG H    2.700     . 3.500 3.342 3.244 3.459     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       330 1 42 ARG H    1 42 ARG HA   2.500     . 3.300 2.935 2.916 2.949     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       331 1 42 ARG H    1 42 ARG HB3  2.700     . 3.500 3.695 3.619 3.751 0.251 39  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       332 1 42 ARG H    1 42 ARG HB2  2.300     . 3.000 2.613 2.389 2.962     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       333 1 42 ARG H    1 42 ARG HG3  2.500     . 3.300 2.851 2.225 3.226     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       334 1 42 ARG H    1 42 ARG HG2  3.000 2.100 3.900 3.320 3.012 3.775     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       335 1 42 ARG HA   1 42 ARG HB3  2.300     . 3.000 2.413 2.247 2.549     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       336 1 42 ARG HA   1 42 ARG HB2  2.600     . 3.400 3.014 2.959 3.028     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       337 1 42 ARG HA   1 43 SER H    2.700     . 3.500 2.953 2.106 3.548 0.048  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       338 1 42 ARG HB3  1 42 ARG HG3  2.600     . 3.400 2.951 2.907 2.990     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       339 1 42 ARG HB3  1 42 ARG HG2  2.500     . 3.300 2.641 2.410 2.717     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       340 1 42 ARG HB3  1 42 ARG HE   2.400     . 3.100 2.383 2.151 3.088     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       341 1 42 ARG HB3  1 44 ASP H    2.500     . 3.300 2.715 2.405 3.374 0.074  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       342 1 42 ARG HB2  1 42 ARG HG3  2.500     . 3.300 2.281 2.231 2.434     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       343 1 42 ARG HB2  1 42 ARG HG2  2.700     . 3.500 2.962 2.920 2.996     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       344 1 42 ARG HB2  1 42 ARG HD3  2.700     . 3.500 2.847 2.429 3.374     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       345 1 42 ARG HB2  1 42 ARG HE   2.800     . 3.600 3.682 3.495 4.011 0.411 48  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       346 1 42 ARG HB2  1 44 ASP H    2.800     . 3.600 3.352 2.782 3.703 0.103 42  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       347 1 42 ARG HD3  1 42 ARG HG3  2.500     . 3.300 2.410 2.253 2.460     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       348 1 42 ARG HD2  1 42 ARG HG3  2.200     . 2.900 2.488 2.447 2.827     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       349 1 42 ARG HG3  1 48 TRP HD1  2.900     . 3.800 2.591 2.243 3.377     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       350 1 42 ARG HG3  1 48 TRP HE1  2.600     . 3.400 2.295 2.091 2.760     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       351 1 42 ARG HD3  1 42 ARG HG2  2.600     . 3.400 3.018 2.873 3.046     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       352 1 42 ARG HD2  1 42 ARG HG2  2.500     . 3.300 2.406 2.241 2.467     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       353 1 42 ARG HG2  1 48 TRP HD1  2.900     . 3.800 3.871 3.610 3.988 0.188 30  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       354 1 42 ARG HG2  1 48 TRP HE1  3.300 2.300 4.300 3.626 3.172 4.031     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       355 1 42 ARG HD3  1 42 ARG HE   2.300     . 3.000 2.351 2.252 2.891     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       356 1 42 ARG HD3  1 46 LYS HB2  2.500     . 3.300 3.327 2.793 3.709 0.409  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       357 1 42 ARG HD3  1 47 MET HA   2.700     . 3.500 3.494 3.244 3.640 0.140 23  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       358 1 42 ARG HD2  1 42 ARG HE   2.600     . 3.400 2.792 2.249 2.884     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       359 1 42 ARG HD2  1 42 ARG QH   2.700     . 3.500 2.186 1.952 3.191     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       360 1 42 ARG HD2  1 48 TRP HD1  2.500     . 3.300 2.621 1.898 3.419 0.119 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       361 1 42 ARG HE   1 42 ARG QH   3.700 2.600 4.800 2.206 2.093 2.259 0.507 13  1 "[    .    1  + .    2    .    3    .    4    .    5]" 1 
       362 1 42 ARG HE   1 46 LYS H    2.700     . 3.500 3.487 2.972 4.090 0.590  5  2 "[    +    1  - .    2    .    3    .    4    .    5]" 1 
       363 1 42 ARG HE   1 46 LYS HB2  2.600     . 3.400 2.637 1.823 3.453 0.053  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       364 1 42 ARG HE   1 63 PHE QE   3.200 2.200 4.200 3.130 2.053 3.786 0.147 13  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       365 1 42 ARG QH   1 63 PHE QE   3.900 2.700 5.100 2.975 2.546 3.480 0.154  8  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       366 1 42 ARG QH   1 63 PHE HZ   3.500 2.400 4.600 2.975 2.609 3.904     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       367 1 43 SER H    1 44 ASP H    2.700     . 3.500 2.426 1.883 3.476 0.017 43  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       368 1 44 ASP H    1 44 ASP HA   2.600     . 3.400 2.898 2.200 2.933     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       369 1 44 ASP H    1 44 ASP HB3  2.500     . 3.300 2.983 2.401 3.428 0.128  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       370 1 44 ASP H    1 44 ASP HB2  2.700     . 3.500 3.611 3.524 3.786 0.286 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       371 1 44 ASP H    1 45 GLY H    2.200     . 2.900 2.616 1.851 3.161 0.261  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       372 1 44 ASP HA   1 44 ASP HB3  2.100     . 2.700 2.400 2.270 2.639     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       373 1 44 ASP HA   1 44 ASP HB2  2.300     . 3.000 2.506 2.234 2.655     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       374 1 44 ASP HA   1 45 GLY H    2.500     . 3.300 3.464 3.372 3.502 0.202 36  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       375 1 44 ASP HB3  1 45 GLY H    2.600     . 3.400 3.549 3.288 3.710 0.310 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       376 1 45 GLY H    1 45 GLY HA3  2.400     . 3.100 2.805 2.294 2.950     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       377 1 45 GLY H    1 45 GLY HA2  2.000     . 2.600 2.750 2.357 2.908 0.308 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       378 1 45 GLY H    1 46 LYS H    2.300     . 3.000 2.247 1.551 3.219 0.219  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       379 1 46 LYS H    1 46 LYS HA   2.600     . 3.400 2.808 2.226 2.926     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       380 1 46 LYS H    1 46 LYS HB3  2.800     . 3.600 3.560 3.522 3.860 0.260  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       381 1 46 LYS H    1 46 LYS HB2  2.300     . 3.000 2.640 2.385 3.424 0.424  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       382 1 46 LYS H    1 46 LYS HG3  2.400     . 3.100 2.796 1.914 3.943 0.843  5  1 "[    +    1    .    2    .    3    .    4    .    5]" 1 
       383 1 46 LYS H    1 46 LYS HG2  2.500     . 3.300 3.183 1.674 3.820 0.520 48  1 "[    .    1    .    2    .    3    .    4    .  + 5]" 1 
       384 1 46 LYS HA   1 46 LYS HB3  2.200     . 2.900 2.397 2.291 2.490     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       385 1 46 LYS HA   1 46 LYS HB2  2.500     . 3.300 3.010 2.958 3.032     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       386 1 46 LYS HB3  1 46 LYS HG3  2.200     . 2.900 2.642 2.435 3.000 0.100 24  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       387 1 46 LYS HB3  1 63 PHE QD   2.900     . 3.800 3.628 3.337 3.907 0.107 47  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       388 1 46 LYS HB3  1 63 PHE QE   2.900     . 3.800 3.434 2.858 3.888 0.088  7  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       389 1 46 LYS HB2  1 46 LYS HG3  2.400     . 3.100 2.759 2.314 3.015     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       390 1 46 LYS HB2  1 46 LYS HG2  2.300     . 3.000 2.631 2.440 2.992     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       391 1 46 LYS HB2  1 63 PHE QD   3.500 2.400 4.600 4.056 3.234 4.567     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       392 1 46 LYS HB2  1 63 PHE QE   2.900     . 3.800 3.025 2.326 3.812 0.012 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       393 1 46 LYS HG2  1 63 PHE QE   3.100 2.200 4.000 3.626 2.596 4.214 0.214  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       394 1 46 LYS HG2  1 63 PHE HZ   3.300 2.300 4.300 3.904 3.389 4.258     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       395 1 47 MET H    1 47 MET HB3  2.700     . 3.500 3.641 3.582 3.841 0.341 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       396 1 47 MET H    1 47 MET HB2  2.200     . 2.900 2.562 2.436 2.910 0.010 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       397 1 47 MET H    1 47 MET QG   3.200 2.200 4.200 2.574 1.947 3.509 0.253 42  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       398 1 47 MET H    1 67 GLN HE22 3.000 2.100 3.900 3.302 2.161 3.960 0.060 23  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       399 1 47 MET HA   1 47 MET HB3  2.300     . 3.000 2.431 2.378 2.527     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       400 1 47 MET HA   1 47 MET HB2  2.700     . 3.500 3.026 3.019 3.038     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       401 1 47 MET HA   1 48 TRP H    1.900     . 2.500 2.276 2.137 2.412     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       402 1 47 MET HA   1 48 TRP HD1  2.200     . 2.900 2.904 2.765 3.007 0.107 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       403 1 47 MET HB3  1 47 MET QG   2.600     . 3.400 2.304 2.139 2.410     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       404 1 47 MET HB3  1 48 TRP H    3.000 2.100 3.900 2.811 2.533 3.100     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       405 1 47 MET HB3  1 64 CYS HB2  2.600     . 3.400 3.443 3.274 3.601 0.201  5  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       406 1 47 MET HB2  1 47 MET QG   2.600     . 3.400 2.350 2.272 2.426     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       407 1 47 MET HB2  1 64 CYS HB2  2.700     . 3.500 2.984 2.561 3.359     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       408 1 48 TRP H    1 48 TRP HA   2.600     . 3.400 2.940 2.919 2.955     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       409 1 48 TRP H    1 48 TRP HD1  2.400     . 3.100 2.335 2.138 2.543     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       410 1 48 TRP HA   1 48 TRP HB3  2.200     . 2.900 2.443 2.424 2.461     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       411 1 48 TRP HA   1 48 TRP HB2  2.300     . 3.000 2.481 2.464 2.506     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       412 1 48 TRP HA   1 49 CYS H    2.300     . 3.000 2.691 2.561 2.795     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       413 1 48 TRP HA   1 63 PHE HA   2.000     . 2.600 1.830 1.605 2.018     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       414 1 48 TRP HA   1 63 PHE QD   3.400 2.400 4.400 3.038 2.399 3.420 0.001 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       415 1 48 TRP HA   1 64 CYS H    2.300     . 3.000 1.984 1.708 2.475     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       416 1 48 TRP HB3  1 48 TRP HD1  2.600     . 3.400 2.865 2.819 2.909     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       417 1 48 TRP HB3  1 48 TRP HE3  2.900     . 3.800 3.938 3.914 4.010 0.210 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       418 1 48 TRP HB3  1 49 CYS H    2.800     . 3.600 3.388 3.329 3.474     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       419 1 48 TRP HB3  1 61 TRP HE3  2.600     . 3.400 2.825 2.442 3.008     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       420 1 48 TRP HB3  1 63 PHE HA   2.700     . 3.500 2.211 2.040 2.539     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       421 1 48 TRP HB3  1 63 PHE QD   2.700     . 3.500 1.737 1.566 2.108 0.334 43  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       422 1 48 TRP HB2  1 48 TRP HE3  2.700     . 3.500 2.391 2.365 2.456     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       423 1 48 TRP HB2  1 49 CYS H    2.400     . 3.100 1.812 1.729 1.913     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       424 1 48 TRP HE3  1 49 CYS H    2.400     . 3.100 2.328 2.151 2.519     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       425 1 48 TRP HE3  1 61 TRP HA   2.500     . 3.300 3.258 3.134 3.393 0.093 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       426 1 48 TRP HE3  1 61 TRP HB3  2.300     . 3.000 3.172 3.109 3.255 0.255 15  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       427 1 48 TRP HE3  1 61 TRP HB2  2.300     . 3.000 1.904 1.809 2.178     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       428 1 48 TRP HE3  1 61 TRP HE3  2.900     . 3.800 2.702 2.459 3.292     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       429 1 48 TRP HE3  1 62 GLY H    2.800     . 3.600 2.351 2.205 2.726     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       430 1 48 TRP HZ3  1 50 ALA HA   3.200 2.200 4.200 2.496 2.171 2.831 0.029 11  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       431 1 48 TRP HZ3  1 50 ALA MB   3.000 2.100 3.900 2.459 1.958 2.926 0.142 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       432 1 48 TRP HZ3  1 55 TYR QD   3.000 2.100 3.900 2.868 2.424 3.350     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       433 1 48 TRP HZ3  1 55 TYR QE   3.300 2.300 4.300 2.885 2.188 3.774 0.112  4  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       434 1 49 CYS H    1 49 CYS HA   2.300     . 3.000 2.871 2.818 2.903     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       435 1 49 CYS H    1 61 TRP HE3  2.800     . 3.600 3.630 3.487 3.687 0.087 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       436 1 49 CYS H    1 62 GLY H    2.800     . 3.600 2.769 2.477 3.016     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       437 1 49 CYS H    1 63 PHE HA   2.800     . 3.600 3.448 3.213 3.643 0.043 43  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       438 1 49 CYS HA   1 49 CYS HB3  2.200     . 2.900 2.400 2.305 2.534     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       439 1 49 CYS HA   1 49 CYS HB2  2.100     . 2.700 2.537 2.426 2.630     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       440 1 49 CYS HA   1 50 ALA H    3.200 2.200 4.200 2.292 2.212 2.401     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       441 1 49 CYS HB2  1 50 ALA H    2.400     . 3.100 2.963 2.628 3.175 0.075  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       442 1 50 ALA H    1 50 ALA MB   2.600     . 3.400 2.221 2.062 2.351     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       443 1 50 ALA HA   1 50 ALA MB   2.400     . 3.100 2.108 2.076 2.132     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       444 1 50 ALA HA   1 51 THR MG   3.700 2.600 4.800 3.379 3.116 3.596     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       445 1 50 ALA HA   1 61 TRP HA   2.100     . 2.700 2.112 1.830 2.457     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       446 1 50 ALA HA   1 62 GLY H    2.900     . 3.800 3.479 3.130 3.810 0.010 43  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       447 1 50 ALA MB   1 55 TYR H    3.600 2.500 4.700 3.765 3.509 3.996     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       448 1 50 ALA MB   1 55 TYR HB3  3.200 2.200 4.200 3.388 3.178 3.542     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       449 1 50 ALA MB   1 55 TYR HB2  2.500     . 3.300 2.044 1.808 2.236     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       450 1 50 ALA MB   1 55 TYR QD   3.200 2.200 4.200 1.762 1.280 2.212 0.920 10 21 "[*  -.**  + *  *   *2   *.*   *  *** * ** ** .  * *]" 1 
       451 1 51 THR H    1 51 THR MG   2.800     . 3.600 2.548 2.404 2.755     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       452 1 51 THR H    1 61 TRP HA   2.400     . 3.100 2.710 2.457 3.099     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       453 1 51 THR HA   1 51 THR MG   2.400     . 3.100 2.389 2.276 2.477     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       454 1 51 THR HB   1 51 THR MG   2.400     . 3.100 2.093 2.076 2.124     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       455 1 51 THR HG1  1 51 THR MG   3.000 2.100 3.900 2.822 1.781 2.995 0.319 41  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       456 1 51 THR MG   1 61 TRP HA   2.800     . 3.600 2.917 2.719 3.016     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       457 1 51 THR MG   1 62 GLY H    3.500 2.400 4.600 3.443 3.255 3.787     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       458 1 51 THR MG   1 62 GLY QA   3.900 2.700 5.100 3.086 2.815 3.328     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       459 1 52 THR H    1 52 THR MG   3.200 2.200 4.200 3.131 2.703 3.442     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       460 1 52 THR H    1 53 ALA H    3.500 2.400 4.600 4.347 2.281 4.440 0.119 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       461 1 52 THR HB   1 54 ASN H    2.400     . 3.100 2.873 2.551 3.238 0.138 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       462 1 52 THR MG   1 53 ALA H    3.600 2.500 4.700 3.785 3.414 4.167     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       463 1 52 THR MG   1 58 ASP HB3  2.500     . 3.300 2.353 2.006 2.615     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       464 1 52 THR MG   1 58 ASP HB2  3.200 2.200 4.200 2.471 1.949 3.027 0.251  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       465 1 52 THR MG   1 60 LYS HB2  2.700     . 3.500 2.131 1.643 2.695 0.257 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       466 1 53 ALA H    1 53 ALA MB   2.400     . 3.100 2.166 2.029 2.931     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       467 1 53 ALA H    1 54 ASN H    2.600     . 3.400 2.754 2.576 3.219     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       468 1 53 ALA HA   1 53 ALA MB   2.300     . 3.000 2.106 2.081 2.132     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       469 1 53 ALA HA   1 54 ASN H    3.100 2.200 4.000 3.525 3.458 3.567     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       470 1 53 ALA MB   1 54 ASN H    2.900     . 3.800 2.654 2.382 2.950     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       471 1 54 ASN H    1 54 ASN HA   2.500     . 3.300 2.939 2.925 2.949     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       472 1 54 ASN H    1 54 ASN HB3  2.600     . 3.400 2.744 2.644 2.857     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       473 1 54 ASN H    1 54 ASN HB2  2.700     . 3.500 3.040 2.909 3.223     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       474 1 54 ASN H    1 55 TYR H    3.100 2.200 4.000 4.088 4.017 4.181 0.181 12  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       475 1 54 ASN HA   1 54 ASN HB3  2.500     . 3.300 3.030 3.019 3.037     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       476 1 54 ASN HA   1 54 ASN HB2  2.200     . 2.900 2.514 2.467 2.576     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       477 1 54 ASN HB3  1 54 ASN HD21 2.700     . 3.500 3.325 3.180 3.418     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       478 1 54 ASN HB3  1 57 ASP HB2  2.400     . 3.100 2.942 2.007 3.200 0.100  8  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       479 1 54 ASN HB2  1 54 ASN HD21 2.300     . 3.000 2.114 2.084 2.167     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       480 1 55 TYR H    1 55 TYR HB3  2.200     . 2.900 2.573 2.497 2.655     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       481 1 55 TYR H    1 55 TYR HB2  2.400     . 3.100 2.575 2.476 2.705     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       482 1 55 TYR H    1 55 TYR QD   3.500 2.400 4.600 4.215 4.179 4.257     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       483 1 55 TYR H    1 56 ASP H    2.200     . 2.900 2.530 2.304 2.710     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       484 1 55 TYR HA   1 55 TYR HB3  2.500     . 3.300 3.020 3.011 3.026     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       485 1 55 TYR HA   1 55 TYR HB2  2.200     . 2.900 2.484 2.443 2.516     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       486 1 55 TYR HA   1 59 ARG H    2.300     . 3.000 2.839 2.423 3.046 0.046 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       487 1 55 TYR HB3  1 56 ASP H    2.200     . 2.900 2.789 2.488 2.945 0.045 38  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       488 1 55 TYR HB2  1 55 TYR QD   2.500     . 3.300 2.433 2.288 2.586     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       489 1 55 TYR QD   1 59 ARG HA   3.100 2.200 4.000 3.160 2.995 3.344     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       490 1 55 TYR QD   1 60 LYS H    3.100 2.200 4.000 3.018 2.440 3.661     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       491 1 55 TYR QE   1 59 ARG HA   3.300 2.300 4.300 3.115 2.826 3.298     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       492 1 55 TYR QE   1 59 ARG HB3  3.300 2.300 4.300 3.669 3.084 4.191     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       493 1 55 TYR QE   1 59 ARG HG2  3.400 2.400 4.400 3.977 2.558 4.485 0.085  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       494 1 55 TYR QE   1 59 ARG QD   3.800 2.700 4.900 2.971 1.826 3.967 0.874  7  2 "[    . +  1    .    -    .    3    .    4    .    5]" 1 
       495 1 55 TYR QE   1 60 LYS HA   3.600 2.500 4.700 3.488 3.028 4.013     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       496 1 55 TYR QE   1 61 TRP HA   3.500 2.400 4.600 2.833 2.585 3.181     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       497 1 55 TYR QE   1 61 TRP HB3  2.400     . 3.100 1.459 1.063 1.937 0.637  4 13 "[** +. ** * *  *   *2    .    3*   .   *4 -  .*   5]" 1 
       498 1 55 TYR QE   1 61 TRP HB2  3.000 2.100 3.900 3.087 2.629 3.562     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       499 1 56 ASP H    1 56 ASP HA   2.100     . 2.700 2.751 2.705 2.810 0.110 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       500 1 56 ASP H    1 56 ASP HB2  2.400     . 3.100 2.367 2.187 2.543     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       501 1 56 ASP HA   1 56 ASP HB3  2.100     . 2.700 2.582 2.503 2.666     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       502 1 56 ASP HA   1 56 ASP HB2  2.300     . 3.000 2.997 2.961 3.020 0.020 20  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       503 1 56 ASP HA   1 57 ASP H    3.100 2.200 4.000 3.503 3.430 3.546     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       504 1 56 ASP HB3  1 57 ASP H    2.700     . 3.500 3.571 3.510 3.661 0.161  3  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       505 1 56 ASP HB2  1 57 ASP H    2.600     . 3.400 2.856 2.613 3.158     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       506 1 57 ASP H    1 57 ASP HA   2.600     . 3.400 2.889 2.836 2.915     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       507 1 57 ASP H    1 57 ASP HB3  2.700     . 3.500 3.556 3.491 3.601 0.101 25  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       508 1 57 ASP H    1 57 ASP HB2  2.200     . 2.900 2.294 2.192 2.367     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       509 1 57 ASP HA   1 57 ASP HB2  2.500     . 3.300 2.998 2.966 3.016     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       510 1 57 ASP HB3  1 58 ASP H    2.600     . 3.400 2.957 2.475 3.440 0.040 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       511 1 57 ASP HB2  1 58 ASP H    2.500     . 3.300 2.350 2.081 3.036     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       512 1 58 ASP H    1 58 ASP HA   2.500     . 3.300 2.854 2.801 2.926     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       513 1 58 ASP H    1 58 ASP HB3  2.800     . 3.600 3.581 3.498 3.637 0.037 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       514 1 58 ASP H    1 58 ASP HB2  2.200     . 2.900 2.356 2.190 2.471     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       515 1 58 ASP H    1 59 ARG H    2.200     . 2.900 2.602 2.280 2.749     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       516 1 58 ASP HA   1 58 ASP HB3  2.200     . 2.900 2.549 2.488 2.679     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       517 1 58 ASP HA   1 58 ASP HB2  2.600     . 3.400 3.004 2.956 3.020     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       518 1 58 ASP HA   1 59 ARG H    2.900     . 3.800 3.466 3.406 3.554     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       519 1 58 ASP HB2  1 59 ARG H    2.900     . 3.800 3.085 2.657 3.371     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       520 1 58 ASP HB2  1 60 LYS H    3.000 2.100 3.900 3.543 3.259 3.944 0.044 47  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       521 1 59 ARG H    1 59 ARG HA   1.900     . 2.500 2.244 2.220 2.263     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       522 1 59 ARG H    1 59 ARG HB2  2.700     . 3.500 3.401 3.033 3.533 0.033 37  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       523 1 59 ARG H    1 59 ARG HG3  2.800     . 3.600 3.189 2.335 3.799 0.199 27  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       524 1 59 ARG H    1 59 ARG HG2  2.800     . 3.600 2.464 2.315 3.671 0.071 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       525 1 59 ARG H    1 59 ARG QD   3.300 2.300 4.300 4.169 3.882 4.321 0.021 45  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       526 1 59 ARG H    1 60 LYS H    2.500     . 3.300 3.032 2.711 3.315 0.015 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       527 1 59 ARG HA   1 59 ARG HB3  2.100     . 2.700 2.445 2.394 2.586     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       528 1 59 ARG HA   1 59 ARG HB2  2.200     . 2.900 2.993 2.944 3.003 0.103  1  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       529 1 59 ARG HA   1 59 ARG HG2  2.300     . 3.000 2.279 2.184 2.453     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       530 1 59 ARG HA   1 59 ARG QD   3.300 2.300 4.300 3.221 2.564 3.917     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       531 1 59 ARG HA   1 60 LYS H    2.300     . 3.000 2.640 2.378 2.801     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       532 1 59 ARG HB3  1 59 ARG HG2  2.100     . 2.700 2.725 2.315 2.887 0.187 27  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       533 1 59 ARG HB2  1 59 ARG HG2  2.200     . 2.900 2.880 2.683 2.992 0.092 31  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       534 1 60 LYS H    1 60 LYS HA   2.400     . 3.100 2.932 2.919 2.942     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       535 1 60 LYS H    1 60 LYS HB3  3.200 2.200 4.200 3.714 3.659 3.785     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       536 1 60 LYS H    1 60 LYS HB2  2.200     . 2.900 2.550 2.457 2.679     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       537 1 60 LYS H    1 60 LYS HG3  2.600     . 3.400 3.206 2.923 3.601 0.201 21  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       538 1 60 LYS H    1 61 TRP H    3.200 2.200 4.200 4.215 4.026 4.284 0.084  4  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       539 1 60 LYS HA   1 60 LYS HB3  2.200     . 2.900 2.556 2.501 2.623     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       540 1 60 LYS HA   1 60 LYS HB2  2.500     . 3.300 3.022 3.000 3.036     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       541 1 60 LYS HA   1 60 LYS HG3  2.500     . 3.300 2.758 2.205 3.135     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       542 1 60 LYS HA   1 61 TRP H    1.900     . 2.500 2.107 2.069 2.158     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       543 1 60 LYS HB3  1 61 TRP H    2.800     . 3.600 3.492 3.399 3.605 0.005 14  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       544 1 61 TRP H    1 61 TRP HA   2.600     . 3.400 2.939 2.930 2.946     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       545 1 61 TRP H    1 61 TRP HB3  3.100 2.200 4.000 3.010 2.910 3.101     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       546 1 61 TRP HA   1 61 TRP HB3  2.300     . 3.000 2.438 2.420 2.468     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       547 1 61 TRP HA   1 61 TRP HB2  2.300     . 3.000 2.410 2.391 2.437     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       548 1 61 TRP HA   1 61 TRP HE3  3.100 2.200 4.000 4.307 4.247 4.369 0.369 18  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       549 1 61 TRP HA   1 62 GLY H    2.300     . 3.000 2.388 2.330 2.485     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       550 1 61 TRP HB3  1 61 TRP HD1  2.800     . 3.600 2.934 2.885 3.000     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       551 1 61 TRP HB3  1 61 TRP HE3  2.700     . 3.500 3.684 3.606 3.737 0.237  9  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       552 1 61 TRP HB3  1 62 GLY H    2.700     . 3.500 3.557 3.457 3.623 0.123 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       553 1 61 TRP HB2  1 61 TRP HE3  2.400     . 3.100 2.170 2.130 2.198     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       554 1 61 TRP HB2  1 62 GLY H    2.400     . 3.100 2.155 1.991 2.260     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       555 1 61 TRP HE3  1 62 GLY H    2.500     . 3.300 2.794 2.567 3.040     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       556 1 61 TRP HH2  1 63 PHE QE   2.900     . 3.800 2.795 2.129 3.552     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       557 1 61 TRP HH2  1 63 PHE HZ   2.500     . 3.300 3.203 2.759 3.400 0.100 24  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       558 1 62 GLY H    1 62 GLY QA   2.900     . 3.800 2.486 2.468 2.499     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       559 1 62 GLY QA   1 63 PHE H    2.500     . 3.300 2.199 2.121 2.311     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       560 1 63 PHE H    1 63 PHE HA   2.600     . 3.400 2.795 2.759 2.896     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       561 1 63 PHE H    1 63 PHE HB3  2.600     . 3.400 3.529 3.476 3.569 0.169 16  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       562 1 63 PHE H    1 63 PHE HB2  2.300     . 3.000 2.296 2.179 2.389     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       563 1 63 PHE H    1 63 PHE QD   2.900     . 3.800 3.170 2.707 3.660     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       564 1 63 PHE HA   1 63 PHE HB3  2.400     . 3.100 2.581 2.512 2.682     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       565 1 63 PHE HA   1 63 PHE QD   2.500     . 3.300 1.811 1.540 2.023 0.160 17  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       566 1 63 PHE HA   1 64 CYS H    2.000     . 2.600 2.311 2.212 2.378     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       567 1 63 PHE HB3  1 63 PHE QD   2.400     . 3.100 2.705 2.614 2.766     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       568 1 63 PHE HB3  1 64 CYS H    2.600     . 3.400 2.539 2.281 2.858     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       569 1 63 PHE HB2  1 63 PHE QD   2.500     . 3.300 2.450 2.289 2.575     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       570 1 63 PHE QD   1 64 CYS H    3.200 2.200 4.200 3.537 2.829 3.937     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       571 1 64 CYS H    1 64 CYS HB2  2.400     . 3.100 2.355 2.222 2.619     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       572 1 64 CYS HA   1 64 CYS HB3  2.300     . 3.000 2.957 2.510 3.032 0.032  8  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       573 1 64 CYS HA   1 64 CYS HB2  2.900     . 3.800 2.654 2.520 3.047     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       574 1 64 CYS HA   1 65 PRO HD2  3.100 2.200 4.000 2.297 2.148 2.784 0.052 40  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       575 1 65 PRO HA   1 65 PRO QB   2.100     . 2.700 2.171 2.133 2.193     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       576 1 65 PRO HA   1 65 PRO HG2  2.500     . 3.300 3.675 3.625 3.757 0.457 32  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       577 1 65 PRO HA   1 66 ASP H    2.100     . 2.700 2.960 2.606 3.215 0.515 32  1 "[    .    1    .    2    .    3 +  .    4    .    5]" 1 
       578 1 65 PRO QB   1 65 PRO HD3  3.500 2.400 4.600 2.723 2.642 2.891     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       579 1 65 PRO QB   1 66 ASP H    3.000 2.100 3.900 2.409 1.294 3.726 0.806 32 21 "[- ***   ****  *    *   *.    3*+*****  4  ***    5]" 1 
       580 1 65 PRO HD2  1 65 PRO HG2  2.100     . 2.700 2.334 2.303 2.364     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       581 1 65 PRO HD3  1 65 PRO HG2  2.300     . 3.000 2.999 2.985 3.018 0.018 30  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       582 1 65 PRO HG2  1 66 ASP H    2.400     . 3.100 3.139 2.262 3.439 0.339 30  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       583 1 66 ASP H    1 66 ASP HB3  2.500     . 3.300 2.921 2.536 3.547 0.247 29  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       584 1 66 ASP H    1 66 ASP HB2  2.400     . 3.100 2.722 2.218 3.202 0.102  7  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       585 1 66 ASP HA   1 66 ASP HB3  2.300     . 3.000 2.983 2.401 3.028 0.028  8  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       586 1 66 ASP HA   1 67 GLN H    2.200     . 2.900 2.279 2.099 3.145 0.245 22  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       587 1 67 GLN H    1 67 GLN HB2  2.300     . 3.000 2.572 2.308 3.373 0.373 35  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       588 1 67 GLN H    1 67 GLN QG   2.700     . 3.500 2.613 1.474 3.235 0.426 35  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       589 1 67 GLN HA   1 67 GLN HB3  2.100     . 2.700 2.468 2.279 2.573     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       590 1 67 GLN HA   1 67 GLN HB2  2.400     . 3.100 3.016 2.653 3.032     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       591 1 67 GLN HA   1 67 GLN QG   2.800     . 3.600 2.575 2.293 3.254     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       592 1 67 GLN HB2  1 67 GLN QG   1.900     . 2.500 2.274 2.153 2.384     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       593 1 67 GLN HE21 1 67 GLN QG   2.800     . 3.600 2.177 2.065 2.912     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 1 
       594 1 67 GLN HE22 1 67 GLN QG   3.500 2.400 4.600 3.265 3.216 3.520     .  0  0 "[    .    1    .    2    .    3    .    4    .    5]" 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              12
    _Distance_constraint_stats_list.Viol_count                    11
    _Distance_constraint_stats_list.Viol_total                    40.663
    _Distance_constraint_stats_list.Viol_max                      0.267
    _Distance_constraint_stats_list.Viol_rms                      0.0160
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0014
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0739
    _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 27 PHE 0.000 0.000  . 0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 29 PHE 0.765 0.267 38 0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 32 ASN 0.765 0.267 38 0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 34 TYR 0.000 0.000  . 0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 49 CYS 0.049 0.032 44 0 "[    .    1    .    2    .    3    .    4    .    5]" 
       1 62 GLY 0.049 0.032 44 0 "[    .    1    .    2    .    3    .    4    .    5]" 
    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 27 PHE H 1 34 TYR O 2.000     . 2.400 1.895 1.750 2.002     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        2 1 27 PHE N 1 34 TYR O 2.900 2.400 3.400 2.773 2.636 2.871     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        3 1 27 PHE O 1 34 TYR H 2.000     . 2.400 1.740 1.632 1.964     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        4 1 27 PHE O 1 34 TYR N 2.900 2.400 3.400 2.649 2.555 2.823     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        5 1 29 PHE H 1 32 ASN O 2.000     . 2.400 1.863 1.733 2.070     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        6 1 29 PHE N 1 32 ASN O 2.900 2.400 3.400 2.785 2.675 2.971     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        7 1 29 PHE O 1 32 ASN H 2.000     . 2.400 1.771 1.592 2.667 0.267 38 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        8 1 29 PHE O 1 32 ASN N 2.900 2.400 3.400 2.723 2.535 3.458 0.058 38 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
        9 1 49 CYS H 1 62 GLY O 2.000     . 2.400 1.755 1.666 1.889     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
       10 1 49 CYS N 1 62 GLY O 2.900 2.400 3.400 2.634 2.568 2.707     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
       11 1 49 CYS O 1 62 GLY H 2.000     . 2.400 2.209 1.922 2.432 0.032 44 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
       12 1 49 CYS O 1 62 GLY N 2.900 2.400 3.400 2.985 2.795 3.163     .  0 0 "[    .    1    .    2    .    3    .    4    .    5]" 2 
    stop_

save_



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