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
400831 1v63 10111 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1v63


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        138
    _Stereo_assign_list.Swap_count           33
    _Stereo_assign_list.Swap_percentage      23.9
    _Stereo_assign_list.Deassign_count       22
    _Stereo_assign_list.Deassign_percentage  15.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   47.869
    _Stereo_assign_list.Total_e_high_states  275.328
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  6 SER QB 138 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  8 PRO QB  62 yes 100.0  99.7  0.797  0.799 0.002 12  5 no  0.064  0  0 
       1  8 PRO QD  80 no   50.0  20.7  0.321  1.548 1.227 10  6 no  0.000  0  0 
       1  8 PRO QG  81 no   95.0  98.6  0.645  0.654 0.009 10  7 no  0.011  0  0 
       1 10 LYS QB 116 no  100.0  86.8  0.098  0.113 0.015  6  0 no  0.704  0  3 
       1 10 LYS QG 127 no   85.0  94.5  1.338  1.415 0.078  4  0 no  0.754  0  3 
       1 11 PRO QB  46 no   75.0  22.3  0.011  0.051 0.039 14 11 no  0.369  0  0 
       1 11 PRO QD 134 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 11 PRO QG  54 yes 100.0  99.6  0.144  0.145 0.001 13  6 no  0.096  0  0 
       1 12 PRO QB  97 no  100.0 100.0  0.453  0.453 0.000  8  1 no  0.000  0  0 
       1 12 PRO QD  31 yes 100.0  99.8  0.331  0.332 0.001 18 15 no  0.109  0  0 
       1 12 PRO QG  69 yes 100.0  71.2  1.692  2.377 0.686 11  4 yes 1.083  1  1 
       1 13 MET QB 104 no   75.0  59.1  0.245  0.415 0.170  8  5 yes 1.257  2  7 
       1 13 MET QG  78 no   15.0   2.1  0.000  0.006 0.006 10  3 no  0.190  0  0 
       1 14 ASN QB 126 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 14 ASN QD 112 yes 100.0  82.0  0.690  0.841 0.152  7  2 no  0.004  0  0 
       1 16 TYR QB  84 yes 100.0 100.0  0.173  0.173 0.000  9  0 no  0.018  0  0 
       1 17 GLN QB  66 no   20.0  21.4  0.021  0.098 0.077 11  3 no  0.945  0  2 
       1 17 GLN QE  25 no  100.0  99.9  3.829  3.832 0.003 19 13 no  0.120  0  0 
       1 17 GLN QG  49 yes 100.0  95.8  2.233  2.330 0.097 13  3 no  0.023  0  0 
       1 18 LYS QB  41 yes 100.0 100.0  2.953  2.954 0.001 15  2 no  0.094  0  0 
       1 18 LYS QD 137 no   65.0  94.6  0.173  0.182 0.010  1  0 no  0.744  0  8 
       1 18 LYS QE 101 no   65.0  39.7  0.580  1.460 0.880  8  2 yes 1.663 13 19 
       1 18 LYS QG  59 yes  85.0  89.7  1.047  1.167 0.121 12  2 no  0.183  0  0 
       1 19 PHE QB  47 yes 100.0  99.9  0.128  0.128 0.000 13  0 no  0.048  0  0 
       1 20 SER QB  14 no   95.0  93.6  1.930  2.062 0.132 22  2 yes 1.249  1  3 
       1 21 GLN QE 131 no    5.0 100.0  0.000  0.000 0.000  3  1 no  0.000  0  0 
       1 21 GLN QG 118 no   85.0  66.6  0.011  0.017 0.006  6  2 no  0.367  0  0 
       1 22 GLU QB  51 no  100.0  99.8  1.734  1.737 0.003 13  4 no  0.126  0  0 
       1 22 GLU QG 100 no   85.0  80.7  0.309  0.383 0.074  8  2 no  0.601  0  3 
       1 23 LEU QB  12 no  100.0  89.6  1.293  1.444 0.150 23 11 no  0.057  0  0 
       1 23 LEU QD   1 yes 100.0  96.1 15.879 16.519 0.640 57 27 no  0.191  0  0 
       1 24 LEU QB  77 no  100.0 100.0  0.263  0.263 0.000 10  3 no  0.000  0  0 
       1 24 LEU QD   8 no  100.0 100.0 16.329 16.329 0.000 27 11 no  0.018  0  0 
       1 26 ASN QB  40 no  100.0  96.1  0.393  0.409 0.016 15  2 no  0.138  0  0 
       1 26 ASN QD  22 no  100.0  98.8  2.113  2.138 0.026 20 11 no  0.210  0  0 
       1 27 GLY QA  50 no  100.0  99.9  2.091  2.093 0.003 13  4 no  0.108  0  0 
       1 28 GLU QB  53 no   95.0  73.2  0.060  0.082 0.022 13  5 no  0.256  0  0 
       1 29 LEU QD   3 yes 100.0  99.4 15.491 15.578 0.087 45 22 no  0.514  0  1 
       1 30 ASN QD  91 no   65.0  89.8  0.146  0.162 0.017  9  4 yes 1.166  2  3 
       1 31 HIS QB 125 no  100.0 100.0  0.647  0.647 0.000  4  0 no  0.000  0  0 
       1 32 LEU QB  26 yes 100.0  87.6  6.917  7.894 0.977 19 14 yes 1.478 10 12 
       1 32 LEU QD   5 no  100.0  90.5  7.599  8.399 0.801 33 17 no  0.835  0  2 
       1 33 PRO QB 124 no   40.0 100.0  0.007  0.007 0.000  4  0 no  0.000  0  0 
       1 33 PRO QD  37 yes 100.0  99.8  2.056  2.061 0.005 16 10 no  0.095  0  0 
       1 34 LEU QB  99 no  100.0  99.4  1.324  1.333 0.008  8  2 no  0.076  0  0 
       1 34 LEU QD  16 no   85.0  21.1  0.517  2.453 1.935 22  7 yes 1.606  6 24 
       1 35 LYS QB 102 no  100.0  87.5  3.296  3.766 0.470  8  3 no  0.031  0  0 
       1 35 LYS QG  58 yes  95.0  80.0  0.873  1.092 0.219 12  2 no  0.744  0  3 
       1 36 GLU QB  30 no   15.0  16.0  0.189  1.178 0.989 18 11 no  0.309  0  0 
       1 36 GLU QG  29 no   90.0  62.4  1.854  2.973 1.119 18 11 no  0.744  0  3 
       1 37 ARG QB  23 no   85.0   7.9  0.063  0.802 0.738 19  7 yes 0.745  0 10 
       1 37 ARG QD  11 no  100.0  58.8  1.584  2.695 1.111 23 11 yes 2.627  3  6 
       1 37 ARG QG  42 no   60.0  64.2  1.163  1.810 0.647 15  3 yes 1.258 16 26 
       1 38 MET QB 115 no  100.0  99.9  0.795  0.796 0.001  6  0 no  0.069  0  0 
       1 39 VAL QG  15 no   85.0  78.0 16.311 20.921 4.610 22  5 yes 1.846 34 46 
       1 40 GLU QB  64 yes 100.0  99.9  0.249  0.249 0.000 11  2 no  0.045  0  0 
       1 40 GLU QG  45 no   95.0  94.0  1.609  1.712 0.102 14  7 no  0.835  0  4 
       1 41 ILE QG  24 yes 100.0 100.0  1.117  1.117 0.000 19  9 no  0.079  0  0 
       1 42 GLY QA  76 no  100.0 100.0  2.119  2.119 0.000 10  2 no  0.000  0  0 
       1 44 ARG QB  33 no  100.0  97.7  0.581  0.595 0.014 17  5 no  0.331  0  0 
       1 44 ARG QD  17 no   90.0  98.9  2.107  2.129 0.023 21 12 no  0.447  0  0 
       1 44 ARG QG  68 yes  95.0  90.8  0.713  0.785 0.073 11  4 yes 1.160  1  1 
       1 45 TRP QB  13 yes 100.0  99.9  1.556  1.557 0.002 22  2 no  0.075  0  0 
       1 46 GLN QG  93 yes 100.0 100.0  0.237  0.237 0.000  8  0 no  0.010  0  0 
       1 47 ARG QB 111 no  100.0   0.0  0.000  0.000 0.000  7  2 no  0.000  0  0 
       1 47 ARG QD  90 no    5.0  24.7  0.017  0.067 0.051  9  4 no  0.029  0  0 
       1 47 ARG QG  96 yes 100.0 100.0  1.336  1.337 0.000  8  1 no  0.038  0  0 
       1 48 ILE QG  92 no  100.0 100.0  0.021  0.021 0.000  8  0 no  0.499  0  0 
       1 49 SER QB 107 no    5.0  71.3  0.011  0.016 0.005  7  0 no  0.192  0  0 
       1 50 GLN QB 110 no  100.0  99.8  0.148  0.149 0.000  7  2 no  0.075  0  0 
       1 50 GLN QE  71 no  100.0 100.0  1.452  1.452 0.000 11  5 no  0.019  0  0 
       1 52 GLN QB  39 yes 100.0  99.9  0.619  0.620 0.001 15  0 no  0.047  0  0 
       1 52 GLN QE 121 no   60.0  98.8  0.243  0.246 0.003  5  0 no  0.147  0  0 
       1 52 GLN QG  38 no   60.0  75.4  0.536  0.711 0.175 15  0 yes 1.142  1  4 
       1 53 LYS QB  32 no   85.0  97.5  0.425  0.435 0.011 17  4 no  0.297  0  0 
       1 53 LYS QE  56 no   45.0  30.5  0.181  0.592 0.411 12  1 yes 0.979  0 12 
       1 53 LYS QG  55 no   90.0  97.8  0.010  0.010 0.000 12  0 no  0.452  0  0 
       1 54 GLU QB 114 no  100.0 100.0  1.796  1.797 0.001  6  0 no  0.099  0  0 
       1 54 GLU QG 103 no  100.0  99.9  2.008  2.010 0.002  8  4 no  0.111  0  0 
       1 55 HIS QB  72 no  100.0  98.8  0.005  0.005 0.000 10  0 no  0.152  0  0 
       1 56 TYR QB  35 no  100.0 100.0  0.566  0.566 0.000 16  0 no  0.025  0  0 
       1 57 LYS QB  83 no  100.0  98.5  0.154  0.156 0.002  9  0 no  0.153  0  0 
       1 57 LYS QG  75 no   25.0  29.7  0.036  0.121 0.085 10  2 no  0.117  0  0 
       1 58 LYS QB 120 no  100.0  97.1  0.089  0.091 0.003  5  0 no  0.117  0  0 
       1 58 LYS QD  95 no   60.0  30.2  1.103  3.653 2.550  8  1 yes 0.994  0 31 
       1 58 LYS QG  82 no   85.0  87.3  0.594  0.681 0.087  9  0 no  0.567  0  3 
       1 59 LEU QB  61 no  100.0  99.9  2.393  2.396 0.003 12  5 no  0.237  0  0 
       1 59 LEU QD   7 yes  80.0  85.6 12.482 14.579 2.097 28  9 yes 1.763 12 28 
       1 61 GLU QB 122 no   90.0  78.7  0.407  0.517 0.110  5  1 no  0.867  0  2 
       1 61 GLU QG  44 no   60.0  40.4  1.200  2.972 1.772 14  4 yes 2.534 12 16 
       1 62 GLU QB  60 no   90.0  68.0  0.883  1.299 0.416 12  3 no  0.303  0  0 
       1 63 GLN QB  52 no  100.0  99.9  1.136  1.136 0.001 13  5 no  0.109  0  0 
       1 63 GLN QE 105 yes  85.0  90.5  0.613  0.677 0.064  8  8 no  0.406  0  0 
       1 63 GLN QG  89 no  100.0  96.2  0.085  0.088 0.003  9  3 no  0.230  0  0 
       1 64 GLN QB 109 no  100.0 100.0  2.043  2.043 0.000  7  2 no  0.024  0  0 
       1 64 GLN QE  98 no  100.0 100.0  0.019  0.019 0.000  8  2 no  0.618  0  1 
       1 64 GLN QG  21 yes 100.0  85.9  1.929  2.246 0.318 20 10 no  0.369  0  0 
       1 65 ARG QB  74 no  100.0 100.0  0.254  0.254 0.000 10  2 no  0.016  0  0 
       1 65 ARG QG  67 no   95.0  39.9  0.361  0.904 0.543 11  4 no  0.100  0  0 
       1 66 GLN QE  88 no  100.0 100.0  0.238  0.238 0.000  9  2 no  0.032  0  0 
       1 66 GLN QG  43 no   75.0  56.3  0.343  0.609 0.266 15  6 yes 1.324  1  1 
       1 68 LYS QG  86 no   20.0  15.9  0.189  1.189 1.001  9  1 no  0.493  0  0 
       1 69 VAL QG   6 no   80.0  50.2  5.257 10.469 5.212 30 12 yes 2.685 38 59 
       1 70 HIS QB  28 no  100.0  36.7  0.582  1.587 1.004 18 10 no  0.051  0  0 
       1 71 LEU QB 117 yes 100.0 100.0  0.174  0.174 0.000  6  1 no  0.003  0  0 
       1 71 LEU QD  10 no   65.0  43.9  6.183 14.094 7.911 25  7 yes 2.423 47 68 
       1 72 ASP QB  34 no  100.0 100.0  0.904  0.904 0.000 17  6 no  0.023  0  0 
       1 73 LEU QB  63 no  100.0 100.0  0.565  0.565 0.000 11  2 no  0.016  0  0 
       1 73 LEU QD  27 no  100.0 100.0  5.492  5.492 0.000 18  5 no  0.000  0  0 
       1 74 TRP QB  20 yes 100.0  30.5  1.108  3.630 2.522 20  9 no  0.016  0  0 
       1 75 VAL QG   4 yes 100.0  97.8 17.765 18.173 0.407 39  9 no  0.101  0  0 
       1 76 LYS QG  73 yes 100.0 100.0  0.407  0.407 0.000 10  1 no  0.019  0  0 
       1 78 LEU QB   9 no  100.0  96.1  2.587  2.691 0.104 26 11 no  0.039  0  0 
       1 78 LEU QD   2 yes 100.0  99.5 11.298 11.353 0.054 47 15 no  0.090  0  0 
       1 79 SER QB  70 no   35.0  15.2  0.186  1.224 1.038 11  5 yes 1.072  2  3 
       1 80 PRO QB 129 yes 100.0 100.0  0.797  0.797 0.000  3  0 no  0.034  0  0 
       1 80 PRO QD  79 no  100.0  70.9  0.024  0.034 0.010 10  4 no  0.056  0  0 
       1 80 PRO QG 136 no   10.0 100.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1 81 GLN QB  94 yes  75.0  78.9  1.343  1.703 0.360  8  1 no  0.862  0  5 
       1 81 GLN QG 106 no   90.0  99.7  0.169  0.169 0.001  7  0 no  0.078  0  0 
       1 82 ASP QB  19 no  100.0 100.0  0.670  0.670 0.000 20  9 no  0.030  0  0 
       1 83 ARG QB  36 yes 100.0  99.9  1.085  1.086 0.001 16  7 no  0.119  0  0 
       1 86 TYR QB  57 no  100.0 100.0  1.233  1.233 0.000 12  2 no  0.028  0  0 
       1 87 LYS QD 119 no   65.0  52.2  0.368  0.704 0.337  5  0 yes 1.294  7 13 
       1 87 LYS QG  85 no   95.0  89.7  0.215  0.239 0.025  9  1 no  0.491  0  0 
       1 88 GLU QG  48 no   75.0  20.2  0.009  0.043 0.035 13  3 no  0.285  0  0 
       1 90 ILE QG  18 no  100.0  99.9  1.144  1.145 0.001 20  1 no  0.060  0  0 
       1 92 ASN QD  65 no   45.0  98.6  0.037  0.037 0.001 11  3 no  0.085  0  0 
       1 93 LYS QB 108 no   80.0  96.8  0.251  0.259 0.008  7  1 no  0.277  0  0 
       1 93 LYS QE 130 no   75.0  59.6  0.067  0.112 0.045  3  1 no  0.776  0  5 
       1 94 ARG QB 113 no   85.0  64.5  0.090  0.140 0.050  7  4 no  0.562  0  5 
       1 94 ARG QD 128 no   65.0  13.6  0.023  0.167 0.144  4  2 no  0.981  0  2 
       1 94 ARG QG  87 no   20.0  77.7  0.068  0.087 0.019  9  2 no  0.197  0  0 
       1 95 LYS QB 123 no  100.0 100.0  0.005  0.005 0.000  4  0 no  0.255  0  0 
       1 95 LYS QG 133 no   25.0   2.2  0.000  0.007 0.007  2  0 no  0.332  0  0 
       1 96 SER QB 132 no   65.0  21.7  0.000  0.002 0.002  2  0 no  0.092  0  0 
       1 98 PRO QD 135 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
    stop_

save_



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