NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402607 |
1wfj   |
10073 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 57
_Stereo_assign_list.Swap_percentage 36.8
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 124.584
_Stereo_assign_list.Total_e_high_states 703.554
_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 7 GLY QA 124 no 100.0 96.1 0.076 0.079 0.003 8 8 no 0.411 0 0
1 8 PRO QB 107 no 100.0 99.0 0.003 0.003 0.000 9 1 no 0.195 0 0
1 8 PRO QD 123 yes 100.0 99.9 0.104 0.104 0.000 8 4 no 0.026 0 0
1 8 PRO QG 102 no 100.0 100.0 0.083 0.083 0.000 10 6 no 0.411 0 0
1 9 HIS QB 115 no 80.0 90.0 0.039 0.043 0.004 8 1 no 0.052 0 0
1 10 GLY QA 74 yes 100.0 99.5 0.192 0.193 0.001 13 0 no 0.082 0 0
1 12 LEU QB 35 yes 100.0 80.3 1.790 2.229 0.440 20 11 no 0.082 0 0
1 12 LEU QD 3 no 60.0 21.2 5.556 26.259 20.703 45 21 yes 2.443 125 211
1 13 GLU QB 46 yes 95.0 93.1 0.949 1.019 0.070 17 3 no 0.595 0 1
1 13 GLU QG 25 yes 100.0 91.0 3.563 3.917 0.354 22 6 no 0.190 0 0
1 14 VAL QG 10 yes 100.0 95.4 38.279 40.143 1.864 37 15 yes 1.462 3 4
1 15 VAL QG 17 no 100.0 99.1 49.806 50.265 0.458 28 5 no 0.595 0 1
1 16 LEU QB 34 yes 95.0 94.8 1.182 1.247 0.065 20 9 no 0.120 0 0
1 16 LEU QD 5 yes 90.0 89.9 29.260 32.532 3.272 41 19 yes 2.410 23 31
1 17 VAL QG 7 yes 100.0 99.7 44.017 44.130 0.113 38 16 no 0.650 0 1
1 18 SER QB 65 no 95.0 99.1 0.297 0.300 0.003 15 10 no 0.223 0 0
1 20 LYS QB 88 no 85.0 96.5 0.033 0.034 0.001 11 0 no 0.079 0 0
1 20 LYS QG 66 no 90.0 96.2 0.352 0.366 0.014 14 0 no 0.374 0 0
1 21 GLY QA 58 no 100.0 91.9 1.420 1.544 0.124 15 5 no 0.334 0 0
1 22 LEU QD 20 no 35.0 28.7 1.088 3.787 2.699 26 7 yes 1.456 13 35
1 24 ASP QB 128 no 65.0 33.2 0.148 0.445 0.297 7 0 yes 0.936 0 12
1 26 ASP QB 143 no 35.0 4.2 0.006 0.149 0.143 5 0 no 0.778 0 6
1 27 PHE QB 114 no 40.0 73.3 0.040 0.055 0.015 8 1 no 0.307 0 0
1 28 LEU QB 122 no 10.0 99.7 0.016 0.016 0.000 8 4 no 0.021 0 0
1 28 LEU QD 13 no 60.0 42.7 7.017 16.420 9.403 36 17 yes 2.549 57 97
1 29 ASN QB 92 yes 100.0 87.3 0.751 0.860 0.109 11 3 no 0.283 0 0
1 29 ASN QD 147 no 100.0 99.9 0.184 0.184 0.000 5 2 no 0.051 0 0
1 30 ASN QB 137 no 75.0 51.0 0.005 0.009 0.005 7 3 no 0.197 0 0
1 30 ASN QD 153 no 65.0 100.0 0.063 0.063 0.000 4 3 no 0.007 0 0
1 31 MET QG 80 yes 90.0 48.5 1.738 3.587 1.849 13 4 yes 1.380 1 2
1 32 ASP QB 19 no 100.0 96.0 2.813 2.930 0.117 27 15 no 0.206 0 0
1 33 PRO QD 94 no 100.0 90.6 1.910 2.108 0.198 11 4 no 0.000 0 0
1 33 PRO QG 70 no 100.0 96.7 4.444 4.595 0.151 14 5 no 0.104 0 0
1 34 TYR QB 78 no 100.0 15.8 1.068 6.772 5.703 13 3 yes 2.316 34 35
1 35 VAL QG 9 yes 100.0 99.3 25.270 25.450 0.180 37 13 no 0.731 0 2
1 36 GLN QB 54 yes 100.0 99.9 3.124 3.126 0.002 16 3 no 0.093 0 0
1 36 GLN QE 118 no 55.0 6.8 0.006 0.095 0.088 8 3 no 0.764 0 3
1 36 GLN QG 30 no 40.0 14.2 0.086 0.606 0.520 20 5 yes 0.855 0 15
1 37 LEU QB 49 no 100.0 100.0 0.640 0.640 0.000 17 7 no 0.003 0 0
1 37 LEU QD 12 yes 90.0 87.3 19.853 22.742 2.889 36 14 yes 2.775 14 19
1 39 CYS QB 84 yes 100.0 63.4 0.459 0.724 0.265 12 5 no 0.028 0 0
1 40 ARG QB 140 yes 100.0 100.0 0.804 0.804 0.000 6 3 no 0.000 0 0
1 40 ARG QD 117 yes 85.0 51.0 0.184 0.360 0.176 8 3 yes 1.586 1 2
1 42 GLN QE 146 yes 100.0 100.0 0.276 0.276 0.000 5 1 no 0.001 0 0
1 42 GLN QG 89 no 75.0 60.2 0.082 0.136 0.054 11 1 no 0.343 0 0
1 43 ASP QB 55 no 100.0 95.6 0.118 0.124 0.005 16 7 no 0.181 0 0
1 44 GLN QB 96 yes 100.0 100.0 0.508 0.508 0.000 10 0 no 0.035 0 0
1 44 GLN QE 91 yes 100.0 100.0 2.281 2.281 0.000 11 3 no 0.022 0 0
1 44 GLN QG 97 no 100.0 99.8 0.258 0.259 0.001 10 2 no 0.063 0 0
1 45 LYS QB 53 no 75.0 34.7 0.016 0.046 0.030 16 3 no 0.571 0 2
1 45 LYS QD 83 no 100.0 99.8 0.042 0.042 0.000 12 4 no 0.542 0 2
1 46 SER QB 45 no 30.0 12.5 0.045 0.362 0.317 17 3 no 0.715 0 2
1 47 ASN QB 100 no 80.0 70.1 1.589 2.268 0.679 10 3 yes 1.338 4 13
1 47 ASN QD 152 no 90.0 100.0 0.109 0.109 0.000 4 2 no 0.000 0 0
1 48 VAL QG 2 yes 75.0 63.9 18.262 28.596 10.334 48 23 yes 2.670 60 88
1 50 GLU QB 133 yes 100.0 34.2 1.558 4.559 3.001 7 2 no 0.071 0 0
1 50 GLU QG 81 yes 95.0 53.6 1.196 2.232 1.035 13 6 yes 1.411 1 1
1 51 GLY QA 150 no 100.0 98.5 0.001 0.001 0.000 4 0 no 0.098 0 0
1 52 MET QB 106 no 55.0 99.4 0.020 0.021 0.000 9 1 no 0.041 0 0
1 53 GLY QA 138 no 25.0 96.2 0.041 0.043 0.002 6 0 no 0.112 0 0
1 56 PRO QB 93 no 100.0 100.0 0.542 0.542 0.000 11 4 no 0.013 0 0
1 56 PRO QD 51 no 85.0 21.5 0.105 0.489 0.384 16 2 no 0.250 0 0
1 56 PRO QG 95 no 100.0 100.0 3.367 3.368 0.002 11 5 no 0.104 0 0
1 57 GLU QB 64 yes 80.0 70.4 0.139 0.197 0.058 15 9 no 0.650 0 1
1 57 GLU QG 72 no 60.0 90.9 0.083 0.092 0.008 14 10 no 0.223 0 0
1 58 TRP QB 27 yes 100.0 90.3 4.265 4.725 0.460 21 11 no 0.724 0 8
1 59 ASN QB 141 no 65.0 78.9 0.289 0.367 0.077 6 4 no 0.437 0 0
1 59 ASN QD 73 no 100.0 87.3 0.633 0.725 0.092 14 13 no 0.437 0 0
1 60 GLU QB 61 yes 100.0 96.2 1.046 1.088 0.042 15 6 no 0.189 0 0
1 60 GLU QG 79 no 60.0 29.6 0.090 0.305 0.215 13 4 no 0.724 0 8
1 62 PHE QB 48 yes 100.0 99.9 1.273 1.274 0.001 17 7 no 0.042 0 0
1 63 ILE QG 76 yes 100.0 99.9 3.571 3.575 0.004 13 2 no 0.087 0 0
1 64 PHE QB 40 yes 100.0 83.7 3.582 4.278 0.696 19 12 no 0.082 0 0
1 66 VAL QG 8 yes 95.0 93.1 23.623 25.369 1.746 37 6 yes 2.344 7 13
1 68 GLU QG 113 no 90.0 58.4 0.254 0.435 0.181 8 1 yes 1.357 2 2
1 69 GLY QA 154 no 85.0 13.1 0.023 0.174 0.151 3 1 no 0.106 0 0
1 72 GLU QB 75 yes 100.0 99.9 2.520 2.521 0.001 13 2 no 0.113 0 0
1 72 GLU QG 67 no 100.0 99.6 1.791 1.799 0.008 14 2 no 0.134 0 0
1 73 LEU QB 33 yes 100.0 76.7 0.929 1.210 0.282 20 9 no 0.228 0 0
1 73 LEU QD 18 yes 95.0 83.2 14.378 17.286 2.908 28 14 yes 1.956 3 7
1 74 LYS QD 105 no 100.0 99.9 0.676 0.677 0.001 9 0 no 0.047 0 0
1 74 LYS QE 132 no 45.0 55.4 0.301 0.543 0.242 7 2 no 0.911 0 6
1 76 LYS QB 42 no 100.0 43.2 1.375 3.183 1.808 18 6 no 0.097 0 0
1 76 LYS QD 139 no 95.0 99.9 0.214 0.214 0.000 6 2 no 0.030 0 0
1 76 LYS QG 39 yes 100.0 98.8 1.786 1.809 0.023 19 7 no 0.590 0 1
1 77 ILE QG 57 yes 100.0 100.0 1.400 1.400 0.000 15 3 no 0.048 0 0
1 78 PHE QB 127 yes 100.0 99.6 1.534 1.540 0.007 7 0 no 0.255 0 0
1 80 LYS QB 32 yes 100.0 99.9 0.682 0.683 0.000 20 8 no 0.033 0 0
1 80 LYS QG 63 no 75.0 88.2 0.313 0.355 0.042 15 7 no 0.076 0 0
1 81 ASP QB 131 no 65.0 46.4 0.246 0.531 0.284 7 2 no 0.246 0 0
1 82 VAL QG 21 no 50.0 31.9 2.828 8.877 6.049 23 7 yes 2.497 31 61
1 83 GLY QA 112 no 90.0 62.2 0.150 0.242 0.091 8 1 no 0.156 0 0
1 85 GLU QB 145 no 65.0 60.9 0.058 0.095 0.037 5 1 no 0.462 0 0
1 85 GLU QG 129 no 60.0 52.6 0.016 0.031 0.015 7 1 no 0.367 0 0
1 86 ASP QB 82 yes 100.0 64.9 1.599 2.464 0.865 12 3 no 0.093 0 0
1 87 ASP QB 144 no 35.0 31.2 0.147 0.472 0.324 5 1 no 0.481 0 0
1 89 VAL QG 16 no 95.0 81.8 7.666 9.368 1.701 28 4 yes 1.535 4 7
1 90 GLY QA 28 no 100.0 61.9 2.286 3.692 1.406 21 13 no 0.550 0 1
1 91 GLU QB 41 yes 100.0 99.7 1.936 1.942 0.006 18 6 no 0.140 0 0
1 91 GLU QG 62 no 95.0 90.1 1.285 1.426 0.141 15 7 no 0.795 0 4
1 94 ILE QG 22 yes 100.0 97.4 3.995 4.101 0.106 23 8 no 0.092 0 0
1 95 PRO QB 109 no 90.0 93.8 0.030 0.032 0.002 9 4 no 0.120 0 0
1 95 PRO QD 68 yes 100.0 99.2 0.418 0.422 0.003 14 3 no 0.140 0 0
1 95 PRO QG 130 no 100.0 100.0 0.634 0.634 0.000 7 2 no 0.027 0 0
1 96 LEU QB 52 no 100.0 87.0 1.708 1.962 0.254 16 3 no 0.423 0 0
1 96 LEU QD 6 no 90.0 88.7 25.125 28.338 3.213 40 15 yes 1.951 19 32
1 97 GLU QB 86 no 100.0 10.5 0.110 1.047 0.937 12 6 no 0.265 0 0
1 98 PRO QB 111 yes 100.0 98.0 0.587 0.599 0.012 8 1 no 0.141 0 0
1 98 PRO QD 43 yes 100.0 99.3 1.647 1.658 0.011 18 10 no 0.185 0 0
1 98 PRO QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 1 yes 80.0 70.0 19.573 27.980 8.407 52 15 yes 2.698 61 89
1 100 PHE QB 60 no 100.0 52.4 1.392 2.657 1.265 15 6 no 0.000 0 0
1 101 VAL QG 31 no 85.0 54.7 5.895 10.769 4.874 20 7 yes 2.415 31 47
1 102 GLU QB 47 no 70.0 31.2 0.386 1.234 0.849 17 5 yes 0.997 0 24
1 102 GLU QG 37 yes 100.0 69.8 1.696 2.428 0.732 19 3 no 0.174 0 0
1 103 GLY QA 90 yes 100.0 73.6 2.632 3.574 0.942 11 2 no 0.143 0 0
1 105 ILE QG 26 yes 100.0 96.9 1.971 2.035 0.064 21 7 no 0.334 0 0
1 106 PRO QB 121 no 100.0 100.0 0.008 0.008 0.000 8 4 no 0.000 0 0
1 106 PRO QD 104 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.127 0 0
1 106 PRO QG 149 no 100.0 100.0 1.804 1.804 0.000 4 0 no 0.000 0 0
1 107 PRO QB 99 no 100.0 97.9 0.777 0.794 0.017 10 3 no 0.152 0 0
1 107 PRO QD 120 yes 100.0 98.8 0.230 0.232 0.003 8 4 no 0.141 0 0
1 107 PRO QG 151 yes 100.0 100.0 0.326 0.326 0.000 4 2 no 0.000 0 0
1 110 TYR QB 38 yes 100.0 99.0 1.281 1.294 0.013 19 5 no 0.124 0 0
1 111 ASN QB 59 no 95.0 94.5 0.642 0.680 0.038 15 6 no 0.436 0 0
1 111 ASN QD 119 no 100.0 100.0 4.931 4.932 0.000 8 4 no 0.035 0 0
1 112 VAL QG 4 yes 100.0 98.6 42.560 43.152 0.592 44 9 yes 1.099 1 1
1 113 VAL QG 15 no 100.0 99.7 26.407 26.474 0.066 34 9 no 0.436 0 0
1 114 LYS QB 44 no 95.0 98.2 0.160 0.163 0.003 18 14 no 0.161 0 0
1 114 LYS QD 136 no 70.0 33.6 0.398 1.183 0.786 7 3 yes 1.382 9 12
1 114 LYS QG 101 no 75.0 51.8 1.762 3.398 1.636 10 4 yes 1.276 5 10
1 115 ASP QB 110 yes 100.0 81.9 1.876 2.290 0.414 9 5 no 0.297 0 0
1 116 GLU QG 108 no 100.0 78.9 5.618 7.116 1.498 9 3 no 0.117 0 0
1 117 GLU QB 85 yes 95.0 88.5 0.154 0.174 0.020 12 6 no 0.530 0 1
1 117 GLU QG 87 no 65.0 51.3 0.945 1.842 0.897 12 7 yes 1.534 13 26
1 118 TYR QB 135 no 100.0 26.0 0.109 0.418 0.309 7 3 no 0.000 0 0
1 119 LYS QB 134 no 85.0 96.1 0.083 0.087 0.003 7 3 no 0.260 0 0
1 119 LYS QD 116 no 85.0 79.6 0.008 0.010 0.002 8 3 no 0.160 0 0
1 119 LYS QE 36 no 95.0 79.2 0.370 0.467 0.097 20 15 no 0.463 0 0
1 119 LYS QG 50 no 100.0 100.0 0.990 0.990 0.000 17 8 no 0.000 0 0
1 120 GLY QA 23 yes 100.0 93.5 2.507 2.682 0.175 23 9 no 0.114 0 0
1 121 GLU QG 56 yes 95.0 91.9 1.057 1.151 0.094 15 2 yes 1.344 1 1
1 122 ILE QG 29 no 100.0 64.7 1.090 1.686 0.595 20 4 no 0.066 0 0
1 123 TRP QB 69 no 100.0 100.0 0.693 0.693 0.000 14 5 no 0.048 0 0
1 124 VAL QG 11 no 100.0 94.7 25.232 26.643 1.411 36 8 yes 1.119 1 1
1 126 LEU QB 24 no 100.0 73.5 2.350 3.199 0.849 23 11 no 0.120 0 0
1 126 LEU QD 14 no 85.0 80.4 18.430 22.924 4.494 34 9 yes 2.184 24 40
1 129 LYS QB 77 yes 100.0 100.0 1.800 1.800 0.000 13 3 no 0.070 0 0
1 129 LYS QD 148 no 15.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 129 LYS QG 98 no 80.0 96.3 0.136 0.142 0.005 10 3 no 0.183 0 0
1 130 PRO QB 103 yes 100.0 100.0 2.031 2.031 0.000 9 0 no 0.028 0 0
1 130 PRO QD 71 no 100.0 12.5 0.090 0.721 0.631 14 6 no 0.183 0 0
1 130 PRO QG 126 no 100.0 98.6 0.090 0.091 0.001 7 0 no 0.048 0 0
1 131 SER QB 125 no 30.0 40.5 0.098 0.241 0.143 7 0 no 0.902 0 3
1 132 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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