NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
644987 6oc4 30595 cing 4-filtered-FRED Wattos check violation distance


data_6oc4


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              199
    _Distance_constraint_stats_list.Viol_count                    1325
    _Distance_constraint_stats_list.Viol_total                    8116.704
    _Distance_constraint_stats_list.Viol_max                      1.128
    _Distance_constraint_stats_list.Viol_rms                      0.1932
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1020
    _Distance_constraint_stats_list.Viol_average_violations_only  0.3063
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

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

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


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

       1  2 MET   9.863 0.600 14  1 "[    .    1   +.    2]" 
       1  3 ARG  60.837 0.810 11 17 "[******** *+** -** **]" 
       1  4 LEU  85.382 0.968 17 20  [**************-*+***]  
       1  5 SER  42.249 0.968 17 20  [*-**************+***]  
       1  7 PHE  63.952 0.830  9 20  [********+*****-*****]  
       1  8 PHE 156.331 1.128 18 20  [***-*************+**]  
       1  9 ARG  60.419 0.760  3 20  [**+-****************]  
       1 10 GLN  42.305 0.690 18 16 "[ ******* 1*** ***+*-]" 
       1 11 PHE  68.274 1.128 18 20  [**************-**+**]  
       1 12 ILE  69.412 0.690 18 20  [-****************+**]  
       1 13 LEU  73.406 0.542  9 12 "[*** .* *+* ***-*   2]" 
       1 14 GLN   7.610 0.494 18  0 "[    .    1    .    2]" 
       1 15 ARG   2.411 0.290 19  0 "[    .    1    .    2]" 
       1 16 LYS  11.255 0.372 20  0 "[    .    1    .    2]" 
       1 17 LYS  10.846 0.372 20  0 "[    .    1    .    2]" 
    stop_

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

         1 1  2 MET HA 1  2 MET QB 2.500     . 3.400 2.422 2.223 2.494     .  0  0 "[    .    1    .    2]" 1 
         2 1  2 MET HA 1  2 MET QG 2.900     . 3.900 2.494 2.381 3.360     .  0  0 "[    .    1    .    2]" 1 
         3 1  2 MET HA 1  3 ARG H  2.500     . 3.400 2.325 2.292 2.436     .  0  0 "[    .    1    .    2]" 1 
         4 1  2 MET HA 1  3 ARG QB 3.000     . 4.200 4.429 4.229 4.646 0.446 11  0 "[    .    1    .    2]" 1 
         5 1  2 MET QB 1  3 ARG H  2.600     . 3.500 2.616 2.296 2.736     .  0  0 "[    .    1    .    2]" 1 
         6 1  2 MET QB 1  3 ARG HA 2.800     . 3.800 3.869 3.743 4.106 0.306 18  0 "[    .    1    .    2]" 1 
         7 1  2 MET QB 1  4 LEU H  2.700     . 3.600 3.759 3.113 4.200 0.600 14  1 "[    .    1   +.    2]" 1 
         8 1  2 MET QB 1  4 LEU QD 2.800     . 3.600 2.610 2.023 3.013     .  0  0 "[    .    1    .    2]" 1 
         9 1  2 MET QG 1  3 ARG H  3.000     . 4.000 3.887 3.531 4.166 0.166  1  0 "[    .    1    .    2]" 1 
        10 1  3 ARG H  1  3 ARG HA 2.700     . 3.600 2.883 2.844 2.899     .  0  0 "[    .    1    .    2]" 1 
        11 1  3 ARG H  1  3 ARG QB 2.700     . 3.500 3.189 2.934 3.316     .  0  0 "[    .    1    .    2]" 1 
        12 1  3 ARG H  1  3 ARG QG 2.800     . 3.800 2.223 1.886 3.444 0.014 10  0 "[    .    1    .    2]" 1 
        13 1  3 ARG H  1  4 LEU HG 2.700     . 3.600 3.035 2.660 3.670 0.070 16  0 "[    .    1    .    2]" 1 
        14 1  3 ARG HA 1  3 ARG QB 2.500     . 3.400 2.198 2.182 2.211     .  0  0 "[    .    1    .    2]" 1 
        15 1  3 ARG HA 1  3 ARG QD 2.500     . 3.400 3.897 3.462 4.026 0.626  5 14 "[****+*** * -* *   **]" 1 
        16 1  3 ARG HA 1  3 ARG QG 2.600     . 3.500 3.349 3.192 3.510 0.010 17  0 "[    .    1    .    2]" 1 
        17 1  3 ARG HA 1  4 LEU H  2.500     . 3.400 2.187 2.052 3.536 0.136 18  0 "[    .    1    .    2]" 1 
        18 1  3 ARG HA 1  4 LEU QB 2.500     . 4.000 4.434 4.232 4.560 0.560  8  9 "[*** .* + 1 ** * -  2]" 1 
        19 1  3 ARG HA 1  4 LEU QD 3.100     . 4.200 4.134 3.747 4.394 0.194 20  0 "[    .    1    .    2]" 1 
        20 1  3 ARG HA 1  4 LEU HG 2.600     . 3.500 3.827 3.606 3.937 0.437 20  0 "[    .    1    .    2]" 1 
        21 1  3 ARG HA 1  5 SER H  3.000     . 4.000 3.647 3.023 4.164 0.164 11  0 "[    .    1    .    2]" 1 
        22 1  3 ARG QB 1  3 ARG QD 2.300     . 3.100 2.090 1.937 2.496     .  0  0 "[    .    1    .    2]" 1 
        23 1  3 ARG QB 1  4 LEU H  2.800     . 3.500 3.587 2.451 3.876 0.376 17  0 "[    .    1    .    2]" 1 
        24 1  3 ARG QB 1  4 LEU HA 2.400     . 4.000 4.298 4.137 4.557 0.557 16  1 "[    .    1    .+   2]" 1 
        25 1  3 ARG QD 1  3 ARG HE 2.900     . 3.900 2.527 2.297 2.565     .  0  0 "[    .    1    .    2]" 1 
        26 1  3 ARG QD 1  3 ARG QG 2.300     . 3.100 2.093 2.067 2.149     .  0  0 "[    .    1    .    2]" 1 
        27 1  3 ARG QD 1  4 LEU QD 2.800     . 3.400 3.516 3.334 3.573 0.173 19  0 "[    .    1    .    2]" 1 
        28 1  3 ARG QD 1  7 PHE HZ 2.600     . 3.500 3.765 3.660 3.841 0.341  2  0 "[    .    1    .    2]" 1 
        29 1  3 ARG QG 1  4 LEU H  2.900     . 3.900 4.264 1.561 4.710 0.810 11 14 "[*******  *+** -   **]" 1 
        30 1  4 LEU H  1  4 LEU HA 2.600     . 3.500 2.882 2.164 2.934     .  0  0 "[    .    1    .    2]" 1 
        31 1  4 LEU H  1  4 LEU QB 2.500     . 3.400 2.603 2.365 3.406 0.006 18  0 "[    .    1    .    2]" 1 
        32 1  4 LEU H  1  4 LEU QD 2.900     . 3.900 3.223 2.003 3.565     .  0  0 "[    .    1    .    2]" 1 
        33 1  4 LEU H  1  4 LEU HG 2.600     . 3.500 2.614 2.141 3.018     .  0  0 "[    .    1    .    2]" 1 
        34 1  4 LEU H  1  5 SER H  2.800     . 3.800 2.574 1.787 3.536 0.013 12  0 "[    .    1    .    2]" 1 
        35 1  4 LEU HA 1  4 LEU QB 2.400     . 3.200 2.385 2.321 2.459     .  0  0 "[    .    1    .    2]" 1 
        36 1  4 LEU HA 1  4 LEU QD 2.500     . 3.400 1.916 1.870 2.034     .  0  0 "[    .    1    .    2]" 1 
        37 1  4 LEU HA 1  4 LEU HG 2.500     . 3.400 2.932 2.551 3.303     .  0  0 "[    .    1    .    2]" 1 
        38 1  4 LEU HA 1  7 PHE H  2.300     . 3.100 2.832 2.490 3.116 0.016 20  0 "[    .    1    .    2]" 1 
        39 1  4 LEU HA 1  7 PHE QB 2.500     . 3.400 2.539 2.037 2.754     .  0  0 "[    .    1    .    2]" 1 
        40 1  4 LEU HA 1  7 PHE QD 2.800     . 3.800 2.505 2.148 3.119     .  0  0 "[    .    1    .    2]" 1 
        41 1  4 LEU HA 1  7 PHE HZ 3.100     . 4.500 5.118 4.975 5.265 0.765  9 16 "[*  **** +*****- ****]" 1 
        42 1  4 LEU QB 1  4 LEU QD 2.500     . 3.200 1.991 1.936 2.022     .  0  0 "[    .    1    .    2]" 1 
        43 1  4 LEU QB 1  5 SER H  2.800     . 3.800 3.512 3.050 3.857 0.057 14  0 "[    .    1    .    2]" 1 
        44 1  4 LEU QB 1  8 PHE QE 3.200 2.100 4.300 2.008 1.955 2.249 0.145 19  0 "[    .    1    .    2]" 1 
        45 1  4 LEU QD 1  5 SER H  3.000     . 4.000 3.898 3.674 4.139 0.139 16  0 "[    .    1    .    2]" 1 
        46 1  4 LEU QD 1  7 PHE QB 2.900     . 3.400 3.085 2.689 3.479 0.079 15  0 "[    .    1    .    2]" 1 
        47 1  4 LEU QD 1  7 PHE QD 3.100     . 4.200 2.805 2.556 3.123     .  0  0 "[    .    1    .    2]" 1 
        48 1  4 LEU QD 1  7 PHE HZ 3.300 2.100 4.200 3.324 2.954 3.735     .  0  0 "[    .    1    .    2]" 1 
        49 1  4 LEU QD 1  8 PHE QE 2.800     . 3.800 3.185 2.895 3.334     .  0  0 "[    .    1    .    2]" 1 
        50 1  4 LEU HG 1  5 SER H  2.700     . 3.600 4.272 3.959 4.568 0.968 17 11 "[   ** * ***  *. +-**]" 1 
        51 1  4 LEU HG 1  8 PHE QE 2.900     . 3.900 4.590 4.451 4.770 0.870 18 20  [*-***************+**]  1 
        52 1  5 SER H  1  5 SER HA 2.500     . 3.400 2.863 2.839 2.890     .  0  0 "[    .    1    .    2]" 1 
        53 1  5 SER H  1  5 SER QB 2.700     . 3.500 3.042 2.663 3.348     .  0  0 "[    .    1    .    2]" 1 
        54 1  5 SER H  1  8 PHE H  2.800     . 3.800 4.076 3.635 4.473 0.673  2  9 "[-+* .* * 1 ** **   2]" 1 
        55 1  5 SER HA 1  5 SER QB 2.500     . 3.400 2.197 2.189 2.202     .  0  0 "[    .    1    .    2]" 1 
        56 1  5 SER HA 1  7 PHE H  2.600     . 3.500 3.684 3.631 3.727 0.227  2  0 "[    .    1    .    2]" 1 
        57 1  5 SER HA 1  8 PHE H  2.700     . 3.600 2.797 2.618 2.958     .  0  0 "[    .    1    .    2]" 1 
        58 1  5 SER QB 1  8 PHE H  2.900     . 3.900 4.176 4.121 4.230 0.330 14  0 "[    .    1    .    2]" 1 
        59 1  5 SER QB 1  8 PHE QE 2.900     . 3.900 4.450 4.349 4.634 0.734 18 13 "[ - ** * ***  *.**+**]" 1 
        60 1  7 PHE H  1  7 PHE HA 2.600     . 3.500 2.762 2.735 2.790     .  0  0 "[    .    1    .    2]" 1 
        61 1  7 PHE H  1  7 PHE QB 2.500     . 3.400 2.088 2.005 2.188     .  0  0 "[    .    1    .    2]" 1 
        62 1  7 PHE H  1  7 PHE QD 2.800     . 3.800 1.970 1.824 2.139     .  0  0 "[    .    1    .    2]" 1 
        63 1  7 PHE H  1  8 PHE H  2.600     . 3.500 2.537 2.437 2.633     .  0  0 "[    .    1    .    2]" 1 
        64 1  7 PHE H  1  8 PHE QE 3.100     . 4.200 4.213 4.098 4.330 0.130  2  0 "[    .    1    .    2]" 1 
        65 1  7 PHE H  1 11 PHE QE 3.100     . 4.200 4.115 3.944 4.265 0.065  1  0 "[    .    1    .    2]" 1 
        66 1  7 PHE HA 1  7 PHE QB 2.500     . 3.400 2.466 2.450 2.484     .  0  0 "[    .    1    .    2]" 1 
        67 1  7 PHE HA 1  7 PHE QD 2.600     . 3.500 2.952 2.670 3.029     .  0  0 "[    .    1    .    2]" 1 
        68 1  7 PHE HA 1 10 GLN QB 3.000     . 4.000 3.587 3.177 4.365 0.365  9  0 "[    .    1    .    2]" 1 
        69 1  7 PHE HA 1 11 PHE QD 2.900     . 3.900 1.773 1.717 1.851 0.183 18  0 "[    .    1    .    2]" 1 
        70 1  7 PHE QB 1  7 PHE QD 2.500     . 3.400 2.139 2.117 2.170     .  0  0 "[    .    1    .    2]" 1 
        71 1  7 PHE QB 1  8 PHE HA 2.500     . 3.400 3.760 3.718 3.800 0.400 16  0 "[    .    1    .    2]" 1 
        72 1  7 PHE QB 1  8 PHE QE 2.500     . 3.400 2.058 1.935 2.170     .  0  0 "[    .    1    .    2]" 1 
        73 1  7 PHE QB 1  9 ARG H  2.700     . 3.600 4.003 3.938 4.103 0.503 18  1 "[    .    1    .  + 2]" 1 
        74 1  7 PHE QD 1  8 PHE QE 2.800     . 3.800 3.341 3.261 3.400     .  0  0 "[    .    1    .    2]" 1 
        75 1  7 PHE HZ 1 11 PHE QB 2.800     . 3.800 4.457 4.376 4.630 0.830  9 20  [********+*****-*****]  1 
        76 1  7 PHE HZ 1 12 ILE MD 2.900     . 4.600 5.042 4.828 5.111 0.511 15  2 "[-   .    1    +    2]" 1 
        77 1  8 PHE H  1  8 PHE HA 2.400     . 3.200 2.924 2.913 2.935     .  0  0 "[    .    1    .    2]" 1 
        78 1  8 PHE HA 1 12 ILE HB 2.500     . 3.600 4.106 4.050 4.168 0.568 16 11 "[*** .  * 1*** *+ * -]" 1 
        79 1  8 PHE HA 1 12 ILE MD 2.800     . 3.800 3.651 3.616 3.694     .  0  0 "[    .    1    .    2]" 1 
        80 1  8 PHE HA 1 12 ILE MD 2.200     . 3.200 3.581 3.552 3.612 0.412  9  0 "[    .    1    .    2]" 1 
        81 1  8 PHE QB 1  9 ARG H  2.900     . 3.900 3.868 3.838 3.896     .  0  0 "[    .    1    .    2]" 1 
        82 1  8 PHE QB 1 13 LEU QD 3.000     . 4.000 2.990 2.860 3.127     .  0  0 "[    .    1    .    2]" 1 
        83 1  8 PHE QE 1  9 ARG H  2.900     . 4.500 5.006 4.979 5.040 0.540 18 12 "[*  -* * ***  *. *+**]" 1 
        84 1  8 PHE QE 1  9 ARG QG 3.200 2.100 5.200 5.900 5.817 5.960 0.760  3 20  [**+*******-*********]  1 
        85 1  8 PHE QE 1 10 GLN H  2.900     . 4.900 5.323 5.241 5.432 0.532 18  2 "[    .    1    .  + -]" 1 
        86 1  8 PHE QE 1 11 PHE QB 2.700     . 3.600 4.420 4.320 4.474 0.874  7 20  [******+**********-**]  1 
        87 1  8 PHE QE 1 11 PHE QD 2.500     . 4.400 5.148 5.039 5.528 1.128 18 20  [-****************+**]  1 
        88 1  8 PHE QE 1 12 ILE H  2.900     . 3.900 4.131 4.030 4.206 0.306 15  0 "[    .    1    .    2]" 1 
        89 1  8 PHE QE 1 12 ILE HB 2.800     . 3.800 3.338 3.033 3.619     .  0  0 "[    .    1    .    2]" 1 
        90 1  8 PHE QE 1 12 ILE MD 2.900     . 3.900 1.768 1.752 1.801 0.148  1  0 "[    .    1    .    2]" 1 
        91 1  8 PHE QE 1 12 ILE MD 2.600     . 3.500 1.766 1.751 1.797     .  0  0 "[    .    1    .    2]" 1 
        92 1  8 PHE QE 1 12 ILE QG 2.900     . 3.900 2.758 2.536 3.078     .  0  0 "[    .    1    .    2]" 1 
        93 1  8 PHE QE 1 13 LEU QB 2.800     . 5.900 6.316 6.210 6.397 0.497 13  0 "[    .    1    .    2]" 1 
        94 1  8 PHE QE 1 13 LEU QD 2.600     . 3.500 3.685 3.573 3.805 0.305 12  0 "[    .    1    .    2]" 1 
        95 1  8 PHE QE 1 13 LEU HG 2.600     . 4.200 4.647 4.532 4.735 0.535 13  9 "[*** .* * 1 *+ -*   2]" 1 
        96 1  9 ARG H  1  9 ARG HA 2.600     . 3.500 2.828 2.816 2.837     .  0  0 "[    .    1    .    2]" 1 
        97 1  9 ARG H  1  9 ARG QB 2.500     . 3.400 3.192 3.009 3.394     .  0  0 "[    .    1    .    2]" 1 
        98 1  9 ARG H  1  9 ARG QD 2.700     . 3.600 3.970 3.877 4.103 0.503  1  1 "[+   .    1    .    2]" 1 
        99 1  9 ARG H  1  9 ARG QG 2.900     . 3.900 2.472 2.309 2.605     .  0  0 "[    .    1    .    2]" 1 
       100 1  9 ARG HA 1  9 ARG QB 2.500     . 3.400 2.208 2.197 2.232     .  0  0 "[    .    1    .    2]" 1 
       101 1  9 ARG HA 1  9 ARG QD 2.600     . 3.500 4.001 3.655 4.224 0.724  8 12 "[-** .* + * **** * *2]" 1 
       102 1  9 ARG HA 1  9 ARG QG 2.600     . 3.500 3.015 2.774 3.301     .  0  0 "[    .    1    .    2]" 1 
       103 1  9 ARG HA 1 13 LEU QB 2.500     . 3.400 3.443 3.279 3.513 0.113 18  0 "[    .    1    .    2]" 1 
       104 1  9 ARG HA 1 13 LEU QD 2.600     . 3.500 1.887 1.850 1.950     .  0  0 "[    .    1    .    2]" 1 
       105 1  9 ARG HA 1 13 LEU HG 2.500     . 3.400 3.838 3.795 3.887 0.487 18  0 "[    .    1    .    2]" 1 
       106 1  9 ARG QB 1  9 ARG QD 2.500     . 3.400 2.100 1.893 2.400     .  0  0 "[    .    1    .    2]" 1 
       107 1  9 ARG QB 1  9 ARG HE 2.800     . 3.500 2.890 2.464 3.300     .  0  0 "[    .    1    .    2]" 1 
       108 1  9 ARG QB 1 10 GLN H  5.000 3.200 6.800 3.407 3.191 3.649 0.009 14  0 "[    .    1    .    2]" 1 
       109 1  9 ARG QB 1 13 LEU QD 2.700     . 3.600 3.651 3.593 3.731 0.131 10  0 "[    .    1    .    2]" 1 
       110 1  9 ARG HE 1  9 ARG QG 2.800     . 3.800 2.331 2.058 2.971     .  0  0 "[    .    1    .    2]" 1 
       111 1 10 GLN H  1 10 GLN HA 2.800     . 3.800 2.883 2.857 2.895     .  0  0 "[    .    1    .    2]" 1 
       112 1 10 GLN H  1 10 GLN QB 2.800     . 3.600 3.210 3.170 3.258     .  0  0 "[    .    1    .    2]" 1 
       113 1 10 GLN H  1 10 GLN QG 2.600     . 3.500 2.669 2.560 2.913     .  0  0 "[    .    1    .    2]" 1 
       114 1 10 GLN H  1 11 PHE QE 2.800     . 4.800 5.114 5.055 5.178 0.378 11  0 "[    .    1    .    2]" 1 
       115 1 10 GLN HA 1 10 GLN QB 2.500     . 3.400 2.240 2.205 2.257     .  0  0 "[    .    1    .    2]" 1 
       116 1 10 GLN HA 1 10 GLN QG 2.600     . 3.000 3.098 3.003 3.410 0.410 14  0 "[    .    1    .    2]" 1 
       117 1 10 GLN HA 1 11 PHE H  2.800     . 3.800 2.659 2.575 2.854     .  0  0 "[    .    1    .    2]" 1 
       118 1 10 GLN HA 1 13 LEU QB 2.900     . 3.900 3.042 2.896 3.143     .  0  0 "[    .    1    .    2]" 1 
       119 1 10 GLN HA 1 13 LEU QD 3.000     . 3.900 4.137 4.053 4.230 0.330 15  0 "[    .    1    .    2]" 1 
       120 1 10 GLN HA 1 13 LEU HG 2.800     . 3.800 3.994 3.903 4.062 0.262 15  0 "[    .    1    .    2]" 1 
       121 1 10 GLN QB 1 11 PHE H  2.600     . 3.500 2.205 2.033 2.304     .  0  0 "[    .    1    .    2]" 1 
       122 1 10 GLN QB 1 11 PHE HA 2.600     . 3.500 3.774 3.658 3.957 0.457  9  0 "[    .    1    .    2]" 1 
       123 1 10 GLN QG 1 12 ILE MD 3.000     . 4.900 5.298 4.293 5.590 0.690 18 16 "[ ******* 1*** ***+-*]" 1 
       124 1 11 PHE H  1 11 PHE HA 2.700     . 3.600 2.192 2.185 2.198     .  0  0 "[    .    1    .    2]" 1 
       125 1 11 PHE H  1 11 PHE QB 2.700     . 3.600 3.498 3.430 3.552     .  0  0 "[    .    1    .    2]" 1 
       126 1 11 PHE H  1 11 PHE QD 2.900     . 3.900 3.630 3.431 3.783     .  0  0 "[    .    1    .    2]" 1 
       127 1 11 PHE H  1 12 ILE H  2.800     . 3.800 3.903 3.810 4.027 0.227 18  0 "[    .    1    .    2]" 1 
       128 1 11 PHE HA 1 11 PHE QB 2.500     . 3.400 2.428 2.421 2.454     .  0  0 "[    .    1    .    2]" 1 
       129 1 11 PHE HA 1 11 PHE QD 2.700     . 3.600 2.383 2.220 2.826     .  0  0 "[    .    1    .    2]" 1 
       130 1 11 PHE HA 1 11 PHE QE 3.000     . 4.000 4.340 4.287 4.453 0.453 18  0 "[    .    1    .    2]" 1 
       131 1 11 PHE HA 1 12 ILE H  2.700     . 3.600 3.615 3.555 3.632 0.032 14  0 "[    .    1    .    2]" 1 
       132 1 11 PHE QB 1 11 PHE QD 2.600     . 3.500 2.061 2.049 2.081     .  0  0 "[    .    1    .    2]" 1 
       133 1 11 PHE QB 1 12 ILE H  2.800     . 3.800 2.034 1.878 2.132     .  0  0 "[    .    1    .    2]" 1 
       134 1 11 PHE QD 1 12 ILE H  2.900     . 3.900 3.817 3.752 3.915 0.015 20  0 "[    .    1    .    2]" 1 
       135 1 11 PHE QD 1 12 ILE MD 3.000     . 4.100 3.250 3.118 3.448     .  0  0 "[    .    1    .    2]" 1 
       136 1 11 PHE QD 1 12 ILE MD 3.200 2.100 4.300 3.240 3.110 3.432     .  0  0 "[    .    1    .    2]" 1 
       137 1 12 ILE H  1 12 ILE HA 2.700     . 3.600 2.871 2.845 2.892     .  0  0 "[    .    1    .    2]" 1 
       138 1 12 ILE H  1 12 ILE HB 2.600     . 3.500 2.505 2.466 2.520     .  0  0 "[    .    1    .    2]" 1 
       139 1 12 ILE H  1 12 ILE MD 2.900     . 3.900 1.761 1.729 1.811 0.171 18  0 "[    .    1    .    2]" 1 
       140 1 12 ILE H  1 12 ILE MD 2.700     . 3.600 1.758 1.726 1.807 0.074 18  0 "[    .    1    .    2]" 1 
       141 1 12 ILE H  1 12 ILE QG 2.700     . 3.600 2.948 2.878 3.009     .  0  0 "[    .    1    .    2]" 1 
       142 1 12 ILE H  1 13 LEU H  2.700     . 3.600 2.300 2.236 2.372     .  0  0 "[    .    1    .    2]" 1 
       143 1 12 ILE H  1 13 LEU HG 2.700     . 3.600 3.628 3.570 3.706 0.106  9  0 "[    .    1    .    2]" 1 
       144 1 12 ILE HA 1 12 ILE HB 2.500     . 3.400 3.064 3.061 3.067     .  0  0 "[    .    1    .    2]" 1 
       145 1 12 ILE HA 1 12 ILE MD 2.500     . 3.400 3.305 3.281 3.322     .  0  0 "[    .    1    .    2]" 1 
       146 1 12 ILE HA 1 12 ILE MD 2.500     . 3.400 2.200 2.185 2.215     .  0  0 "[    .    1    .    2]" 1 
       147 1 12 ILE HA 1 12 ILE QG 2.600     . 3.500 2.428 2.403 2.455     .  0  0 "[    .    1    .    2]" 1 
       148 1 12 ILE HA 1 13 LEU H  2.600     . 3.500 3.557 3.546 3.568 0.068 14  0 "[    .    1    .    2]" 1 
       149 1 12 ILE HB 1 12 ILE MD 2.600     . 3.500 2.118 2.092 2.142     .  0  0 "[    .    1    .    2]" 1 
       150 1 12 ILE HB 1 12 ILE MD 2.400     . 3.200 1.909 1.897 1.920     .  0  0 "[    .    1    .    2]" 1 
       151 1 12 ILE HB 1 12 ILE QG 2.600     . 3.500 2.495 2.488 2.505     .  0  0 "[    .    1    .    2]" 1 
       152 1 12 ILE HB 1 13 LEU H  2.800     . 3.800 2.398 2.285 2.452     .  0  0 "[    .    1    .    2]" 1 
       153 1 12 ILE HB 1 13 LEU HA 2.600     . 3.500 3.877 3.843 3.915 0.415 18  0 "[    .    1    .    2]" 1 
       154 1 12 ILE HB 1 13 LEU QD 2.800     . 3.800 1.935 1.893 1.962     .  0  0 "[    .    1    .    2]" 1 
       155 1 12 ILE MD 1 13 LEU H  2.700     . 3.600 2.921 2.854 2.969     .  0  0 "[    .    1    .    2]" 1 
       156 1 12 ILE MD 1 13 LEU HA 3.100     . 4.200 3.285 3.235 3.332     .  0  0 "[    .    1    .    2]" 1 
       157 1 12 ILE MD 1 13 LEU QB 4.100 2.700 5.500 4.146 4.113 4.187     .  0  0 "[    .    1    .    2]" 1 
       158 1 12 ILE MD 1 13 LEU HG 2.600     . 3.500 3.287 3.243 3.346     .  0  0 "[    .    1    .    2]" 1 
       159 1 12 ILE MD 1 13 LEU HG 2.200     . 3.000 3.448 3.382 3.542 0.542  9  3 "[    .   +-   *.    2]" 1 
       160 1 12 ILE QG 1 13 LEU QD 2.700     . 3.600 3.647 3.597 3.702 0.102 14  0 "[    .    1    .    2]" 1 
       161 1 13 LEU H  1 13 LEU HA 2.500     . 3.400 2.837 2.826 2.846     .  0  0 "[    .    1    .    2]" 1 
       162 1 13 LEU H  1 13 LEU QB 2.600     . 3.500 2.653 2.630 2.676     .  0  0 "[    .    1    .    2]" 1 
       163 1 13 LEU H  1 13 LEU QD 2.800     . 3.800 2.599 2.538 2.651     .  0  0 "[    .    1    .    2]" 1 
       164 1 13 LEU H  1 13 LEU HG 2.600     . 3.500 2.018 1.967 2.059     .  0  0 "[    .    1    .    2]" 1 
       165 1 13 LEU HA 1 13 LEU QB 2.500     . 3.400 2.287 2.274 2.297     .  0  0 "[    .    1    .    2]" 1 
       166 1 13 LEU HA 1 13 LEU QD 2.600     . 3.200 2.004 1.973 2.050     .  0  0 "[    .    1    .    2]" 1 
       167 1 13 LEU HA 1 13 LEU HG 2.400     . 3.200 3.509 3.471 3.551 0.351 12  0 "[    .    1    .    2]" 1 
       168 1 13 LEU QB 1 13 LEU QD 2.300     . 3.100 1.995 1.987 2.002     .  0  0 "[    .    1    .    2]" 1 
       169 1 13 LEU HG 1 14 GLN H  2.400     . 3.200 3.580 3.471 3.694 0.494 18  0 "[    .    1    .    2]" 1 
       170 1 14 GLN H  1 14 GLN HA 2.700     . 3.600 2.732 2.223 2.952     .  0  0 "[    .    1    .    2]" 1 
       171 1 14 GLN HA 1 14 GLN QB 2.500     . 3.400 2.404 2.219 2.479     .  0  0 "[    .    1    .    2]" 1 
       172 1 14 GLN HA 1 14 GLN QG 2.800     . 3.500 2.626 2.370 3.391     .  0  0 "[    .    1    .    2]" 1 
       173 1 15 ARG H  1 15 ARG HA 2.400     . 3.200 2.893 2.840 2.942     .  0  0 "[    .    1    .    2]" 1 
       174 1 15 ARG H  1 15 ARG QB 2.600     . 3.400 2.767 2.373 3.282     .  0  0 "[    .    1    .    2]" 1 
       175 1 15 ARG H  1 15 ARG QG 2.400     . 3.200 2.637 2.293 3.212 0.012  9  0 "[    .    1    .    2]" 1 
       176 1 15 ARG HA 1 15 ARG QB 2.400     . 3.200 2.356 2.219 2.464     .  0  0 "[    .    1    .    2]" 1 
       177 1 15 ARG HA 1 15 ARG QG 2.500     . 3.400 2.830 2.412 3.375     .  0  0 "[    .    1    .    2]" 1 
       178 1 15 ARG HA 1 16 LYS QD 2.400     . 3.200 3.281 3.222 3.449 0.249  1  0 "[    .    1    .    2]" 1 
       179 1 15 ARG QB 1 15 ARG QD 2.500     . 3.400 2.290 2.198 2.382     .  0  0 "[    .    1    .    2]" 1 
       180 1 15 ARG QB 1 16 LYS H  2.800     . 3.800 2.706 2.413 3.091     .  0  0 "[    .    1    .    2]" 1 
       181 1 15 ARG QB 1 17 LYS H  2.600     . 3.500 2.393 2.136 3.790 0.290 19  0 "[    .    1    .    2]" 1 
       182 1 15 ARG QD 1 15 ARG HE 2.600     . 3.500 2.465 2.275 2.563     .  0  0 "[    .    1    .    2]" 1 
       183 1 15 ARG QD 1 17 LYS QB 2.500     . 3.400 3.077 2.039 3.493 0.093 12  0 "[    .    1    .    2]" 1 
       184 1 15 ARG HE 1 15 ARG QG 2.900     . 3.900 2.548 2.232 3.231     .  0  0 "[    .    1    .    2]" 1 
       185 1 16 LYS H  1 16 LYS HA 2.400     . 3.200 2.887 2.828 2.929     .  0  0 "[    .    1    .    2]" 1 
       186 1 16 LYS H  1 16 LYS QB 2.600     . 3.400 2.714 2.398 2.933     .  0  0 "[    .    1    .    2]" 1 
       187 1 16 LYS H  1 16 LYS QD 2.800     . 3.800 2.118 1.787 3.094 0.013 13  0 "[    .    1    .    2]" 1 
       188 1 16 LYS H  1 16 LYS QG 2.800     . 3.800 2.417 1.941 3.872 0.072 19  0 "[    .    1    .    2]" 1 
       189 1 16 LYS H  1 17 LYS H  2.800     . 3.800 2.296 2.064 3.586     .  0  0 "[    .    1    .    2]" 1 
       190 1 16 LYS HA 1 16 LYS QB 2.400     . 3.200 2.290 2.201 2.519     .  0  0 "[    .    1    .    2]" 1 
       191 1 16 LYS HA 1 16 LYS QG 2.500     . 3.400 2.897 2.077 3.449 0.049  5  0 "[    .    1    .    2]" 1 
       192 1 16 LYS HA 1 17 LYS H  2.400     . 3.200 3.344 2.289 3.523 0.323 10  0 "[    .    1    .    2]" 1 
       193 1 16 LYS QB 1 17 LYS H  2.600     . 3.500 3.386 2.518 3.867 0.367 19  0 "[    .    1    .    2]" 1 
       194 1 16 LYS QG 1 17 LYS H  2.900     . 3.900 3.668 2.297 4.272 0.372 20  0 "[    .    1    .    2]" 1 
       195 1 17 LYS H  1 17 LYS HA 2.600     . 3.500 2.864 2.824 2.905     .  0  0 "[    .    1    .    2]" 1 
       196 1 17 LYS H  1 17 LYS QB 2.700     . 3.500 2.362 2.225 2.575     .  0  0 "[    .    1    .    2]" 1 
       197 1 17 LYS H  1 17 LYS QG 2.900     . 3.900 3.208 2.108 3.996 0.096 18  0 "[    .    1    .    2]" 1 
       198 1 17 LYS HA 1 17 LYS QB 2.600     . 3.500 2.452 2.373 2.528     .  0  0 "[    .    1    .    2]" 1 
       199 1 17 LYS HA 1 17 LYS QG 2.600     . 3.500 2.502 2.281 3.082     .  0  0 "[    .    1    .    2]" 1 
    stop_

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