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 |
|
|
402411 |
1wf5   |
10129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wf5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 27.7
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 19.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 124.886
_Stereo_assign_list.Total_e_high_states 471.545
_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 8 ARG QB 170 no 60.0 27.0 0.015 0.055 0.040 2 2 no 0.389 0 0
1 8 ARG QG 162 no 60.0 23.1 0.013 0.054 0.042 3 2 no 0.389 0 0
1 11 HIS QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LEU QB 143 no 50.0 16.4 0.002 0.010 0.008 6 4 no 0.185 0 0
1 12 LEU QD 119 no 55.0 82.6 0.796 0.964 0.167 7 4 yes 2.315 4 7
1 13 ARG QB 85 no 55.0 45.2 0.020 0.045 0.025 10 8 no 0.702 0 1
1 13 ARG QD 161 no 100.0 100.0 0.143 0.143 0.000 3 2 no 0.000 0 0
1 13 ARG QG 65 no 100.0 99.8 0.015 0.015 0.000 11 5 no 0.393 0 0
1 14 VAL QG 26 no 95.0 83.1 2.950 3.548 0.598 18 10 yes 2.402 2 4
1 15 ARG QB 98 no 100.0 53.8 1.276 2.371 1.095 9 5 no 0.036 0 0
1 15 ARG QD 144 no 65.0 7.4 0.072 0.966 0.894 6 5 no 0.000 0 0
1 15 ARG QG 72 yes 100.0 72.5 2.839 3.917 1.078 11 7 no 0.079 0 0
1 16 GLN QB 50 no 85.0 23.9 0.110 0.459 0.350 13 9 no 0.417 0 0
1 16 GLN QE 109 no 90.0 92.9 0.285 0.307 0.022 8 7 no 0.520 0 1
1 16 GLN QG 84 no 75.0 44.7 0.226 0.505 0.279 10 6 no 0.307 0 0
1 17 LEU QB 60 no 75.0 99.9 0.177 0.178 0.000 12 11 no 0.034 0 0
1 17 LEU QD 12 no 85.0 66.3 12.378 18.676 6.299 27 17 yes 2.405 33 42
1 18 PRO QB 93 no 55.0 56.9 0.210 0.369 0.159 9 3 no 0.931 0 5
1 18 PRO QD 23 yes 85.0 44.3 0.497 1.123 0.625 19 12 no 0.021 0 0
1 18 PRO QG 21 no 100.0 63.9 1.517 2.375 0.858 20 10 no 0.239 0 0
1 19 HIS QB 82 yes 85.0 70.9 1.036 1.460 0.424 10 4 yes 1.342 3 6
1 21 PRO QB 58 yes 100.0 100.0 2.322 2.323 0.000 12 6 no 0.038 0 0
1 21 PRO QD 88 yes 100.0 99.9 3.873 3.875 0.003 9 0 no 0.117 0 0
1 21 PRO QG 104 no 100.0 99.7 1.359 1.363 0.004 8 2 no 0.054 0 0
1 22 GLU QB 103 yes 90.0 89.7 2.337 2.606 0.268 8 2 no 0.826 0 8
1 22 GLU QG 87 yes 90.0 89.6 0.425 0.475 0.049 9 0 no 0.812 0 2
1 23 HIS QB 142 no 75.0 9.9 0.196 1.971 1.776 6 4 no 0.826 0 5
1 24 PRO QB 153 no 75.0 100.0 0.009 0.009 0.000 5 2 no 0.000 0 0
1 24 PRO QD 131 no 100.0 100.0 0.129 0.129 0.000 6 1 no 0.023 0 0
1 24 PRO QG 53 no 65.0 79.6 0.221 0.277 0.057 12 4 no 0.275 0 0
1 25 VAL QG 46 no 75.0 72.4 10.097 13.944 3.847 13 2 yes 2.551 29 39
1 28 LEU QB 115 no 100.0 99.0 2.441 2.466 0.026 7 2 no 0.259 0 0
1 28 LEU QD 9 no 85.0 91.7 7.044 7.684 0.640 29 16 yes 1.476 3 7
1 29 SER QB 77 no 35.0 77.0 0.084 0.109 0.025 10 2 no 0.682 0 1
1 31 VAL QG 91 no 60.0 24.5 1.633 6.678 5.045 9 2 yes 3.217 18 31
1 32 GLU QB 112 yes 100.0 91.9 1.559 1.698 0.138 7 1 no 0.082 0 0
1 32 GLU QG 151 no 60.0 1.4 0.047 3.281 3.235 5 1 yes 1.018 1 25
1 33 ARG QB 116 no 60.0 37.2 0.031 0.083 0.052 7 3 no 0.467 0 0
1 33 ARG QD 139 no 95.0 78.6 0.576 0.732 0.156 6 3 yes 1.124 1 1
1 33 ARG QG 136 no 95.0 92.7 1.236 1.333 0.098 6 2 no 0.934 0 3
1 34 ARG QB 122 yes 95.0 94.1 0.835 0.887 0.052 7 5 no 0.448 0 0
1 34 ARG QD 108 no 55.0 30.2 0.086 0.283 0.198 8 6 no 0.890 0 7
1 34 ARG QG 150 yes 100.0 71.4 1.256 1.760 0.504 5 1 no 0.000 0 0
1 36 ILE QG 47 yes 100.0 49.9 1.155 2.313 1.158 13 4 no 0.000 0 0
1 37 ASN QB 34 yes 100.0 99.9 0.716 0.718 0.001 15 1 no 0.072 0 0
1 37 ASN QD 92 no 45.0 52.5 0.028 0.053 0.025 9 3 no 0.682 0 1
1 38 LEU QB 25 no 100.0 99.9 5.877 5.881 0.004 18 5 no 0.190 0 0
1 38 LEU QD 7 no 60.0 1.5 0.237 15.491 15.254 33 11 yes 2.156 45 69
1 40 TRP QB 100 no 100.0 92.7 0.021 0.022 0.002 8 0 no 0.224 0 0
1 42 LYS QB 147 no 100.0 100.0 0.148 0.148 0.000 5 0 no 0.000 0 0
1 42 LYS QD 135 no 60.0 1.2 0.004 0.328 0.324 6 2 no 0.039 0 0
1 42 LYS QE 118 no 90.0 80.3 1.061 1.322 0.261 7 4 no 0.759 0 4
1 42 LYS QG 68 yes 90.0 16.2 0.173 1.073 0.899 11 6 no 0.561 0 2
1 43 PRO QB 134 yes 100.0 96.9 0.830 0.857 0.026 6 2 no 0.000 0 0
1 43 PRO QD 78 no 100.0 94.4 0.973 1.030 0.057 10 3 no 0.000 0 0
1 43 PRO QG 133 no 65.0 28.6 0.024 0.083 0.059 6 2 no 0.000 0 0
1 44 PHE QB 132 no 100.0 99.7 1.889 1.896 0.007 6 2 no 0.006 0 0
1 45 ASP QB 81 no 95.0 95.5 2.366 2.478 0.112 10 4 yes 1.014 1 3
1 46 GLY QA 19 yes 100.0 99.0 2.697 2.725 0.028 20 9 no 0.417 0 0
1 47 ASN QB 48 no 95.0 68.5 0.645 0.942 0.296 13 6 no 0.702 0 1
1 47 ASN QD 30 no 100.0 98.8 1.095 1.108 0.013 17 10 no 0.393 0 0
1 48 SER QB 52 yes 100.0 27.0 0.848 3.142 2.293 13 12 no 0.048 0 0
1 49 PRO QB 166 no 60.0 100.0 0.017 0.017 0.000 2 0 no 0.001 0 0
1 49 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 49 no 100.0 100.0 1.517 1.517 0.000 13 7 no 0.069 0 0
1 50 LEU QD 6 yes 90.0 89.9 27.274 30.338 3.064 34 22 yes 2.373 17 40
1 51 ILE QG 110 no 100.0 99.7 0.087 0.088 0.000 7 0 no 0.048 0 0
1 52 ARG QB 76 no 100.0 97.4 0.004 0.004 0.000 10 2 no 0.144 0 0
1 52 ARG QD 39 no 100.0 96.5 4.385 4.542 0.157 14 5 no 0.430 0 0
1 52 ARG QG 90 no 80.0 91.5 0.365 0.399 0.034 9 2 no 0.438 0 0
1 53 TYR QB 57 yes 100.0 100.0 0.848 0.848 0.000 12 6 no 0.025 0 0
1 54 ILE QG 89 yes 95.0 86.9 0.572 0.658 0.086 9 2 no 0.949 0 2
1 55 LEU QB 42 yes 95.0 96.3 0.256 0.266 0.010 14 9 no 0.234 0 0
1 55 LEU QD 4 no 60.0 13.1 2.179 16.610 14.431 36 19 yes 2.979 93 134
1 56 GLU QB 38 yes 90.0 98.5 0.413 0.419 0.006 14 4 no 0.208 0 0
1 56 GLU QG 37 yes 75.0 32.3 0.398 1.233 0.834 14 3 yes 1.512 4 11
1 57 MET QB 36 no 100.0 94.5 0.162 0.171 0.009 15 6 no 0.249 0 0
1 57 MET QG 45 no 85.0 96.7 2.008 2.076 0.068 13 1 no 0.400 0 0
1 58 SER QB 130 no 10.0 98.3 0.029 0.030 0.000 6 1 no 0.075 0 0
1 59 GLU QB 111 no 95.0 97.1 2.032 2.092 0.061 7 1 no 0.957 0 1
1 59 GLU QG 20 yes 100.0 43.9 1.021 2.325 1.305 20 10 no 0.198 0 0
1 60 ASN QB 83 yes 100.0 99.6 1.524 1.530 0.006 10 5 no 0.198 0 0
1 60 ASN QD 29 no 90.0 95.2 0.718 0.754 0.036 17 10 no 0.486 0 0
1 61 ASN QB 160 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 61 ASN QD 173 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QD 128 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.146 0 0
1 63 PRO QG 146 no 100.0 30.9 0.068 0.218 0.151 5 0 no 0.470 0 0
1 64 TRP QB 102 yes 100.0 100.0 1.191 1.191 0.000 8 2 no 0.000 0 0
1 66 VAL QG 35 yes 90.0 85.5 7.405 8.661 1.256 15 3 yes 1.962 8 19
1 67 LEU QB 51 no 80.0 86.5 0.477 0.551 0.074 13 10 no 0.249 0 0
1 67 LEU QD 22 no 70.0 58.4 6.897 11.808 4.911 19 9 yes 2.114 18 24
1 68 LEU QB 43 yes 100.0 10.1 0.187 1.846 1.659 14 11 no 0.180 0 0
1 68 LEU QD 40 no 100.0 89.1 8.180 9.184 1.003 14 7 no 0.234 0 0
1 70 SER QB 114 yes 80.0 90.9 0.140 0.154 0.014 7 2 no 0.430 0 0
1 71 VAL QG 8 yes 100.0 100.0 25.291 25.302 0.011 30 11 no 0.045 0 0
1 72 ASP QB 105 no 100.0 100.0 1.710 1.710 0.001 8 3 no 0.069 0 0
1 73 PRO QB 138 no 85.0 99.7 0.092 0.093 0.000 6 3 no 0.032 0 0
1 73 PRO QD 101 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 73 PRO QG 129 yes 100.0 100.0 0.905 0.905 0.000 6 1 no 0.050 0 0
1 74 LYS QB 106 no 50.0 18.5 0.032 0.174 0.142 8 4 no 0.985 0 4
1 74 LYS QD 155 no 80.0 36.8 0.064 0.174 0.110 5 3 no 0.523 0 2
1 74 LYS QE 141 no 60.0 27.5 0.199 0.724 0.525 6 4 yes 1.112 8 16
1 74 LYS QG 152 no 75.0 61.8 0.231 0.374 0.143 5 2 no 0.888 0 1
1 77 SER QB 44 yes 95.0 99.0 0.806 0.814 0.008 13 0 no 0.405 0 0
1 78 VAL QG 13 yes 100.0 97.9 26.544 27.125 0.581 24 8 no 0.071 0 0
1 80 VAL QG 10 no 100.0 97.7 26.716 27.334 0.618 27 9 yes 1.640 5 6
1 81 LYS QB 117 no 40.0 6.7 0.007 0.103 0.096 7 4 no 0.632 0 4
1 81 LYS QD 163 no 90.0 96.8 0.277 0.286 0.009 2 0 no 0.425 0 0
1 81 LYS QE 80 no 60.0 17.9 0.119 0.664 0.546 10 4 yes 1.266 6 11
1 81 LYS QG 75 no 100.0 100.0 2.076 2.077 0.001 10 2 no 0.084 0 0
1 82 GLY QA 169 no 100.0 69.8 0.071 0.102 0.031 2 2 no 0.632 0 4
1 83 LEU QB 71 no 45.0 65.6 0.004 0.007 0.002 11 7 no 0.000 0 0
1 83 LEU QD 3 no 55.0 26.3 2.666 10.146 7.481 37 11 yes 1.936 43 99
1 84 VAL QG 15 yes 100.0 99.9 15.440 15.458 0.017 23 12 no 0.025 0 0
1 85 PRO QB 55 no 35.0 46.9 0.649 1.383 0.734 12 5 no 0.893 0 2
1 85 PRO QD 70 yes 100.0 90.0 1.377 1.529 0.153 11 7 no 0.890 0 4
1 85 PRO QG 121 no 60.0 49.4 0.665 1.345 0.681 7 5 no 0.289 0 0
1 87 ARG QB 64 no 100.0 100.0 0.516 0.516 0.000 11 5 no 0.000 0 0
1 87 ARG QD 18 no 100.0 99.9 2.032 2.034 0.002 21 11 no 0.053 0 0
1 87 ARG QG 54 yes 100.0 99.7 0.555 0.556 0.001 12 5 no 0.069 0 0
1 88 SER QB 95 no 80.0 68.2 3.194 4.681 1.487 9 4 yes 1.676 2 8
1 89 TYR QB 61 no 100.0 67.4 1.613 2.392 0.779 11 3 no 0.079 0 0
1 90 GLN QB 41 yes 100.0 98.4 1.965 1.996 0.031 14 8 no 0.586 0 2
1 90 GLN QE 73 no 85.0 99.1 0.188 0.190 0.002 11 8 no 0.159 0 0
1 90 GLN QG 24 no 95.0 97.7 0.558 0.571 0.013 18 5 no 0.715 0 2
1 91 PHE QB 67 yes 100.0 54.6 1.577 2.890 1.314 11 6 no 0.117 0 0
1 92 ARG QB 127 yes 100.0 99.4 0.199 0.200 0.001 6 0 no 0.079 0 0
1 92 ARG QD 56 no 90.0 71.3 0.061 0.086 0.025 12 6 no 0.193 0 0
1 92 ARG QG 74 no 100.0 100.0 1.720 1.720 0.000 10 2 no 0.045 0 0
1 92 ARG QH2 157 no 65.0 20.3 0.065 0.322 0.256 4 2 yes 1.130 1 11
1 93 LEU QB 66 yes 100.0 48.2 0.876 1.816 0.940 11 6 no 0.000 0 0
1 93 LEU QD 1 no 100.0 86.0 16.882 19.624 2.742 49 31 yes 1.659 13 15
1 94 CYS QB 86 no 100.0 100.0 0.560 0.561 0.000 9 0 no 0.050 0 0
1 96 VAL QG 5 no 100.0 96.7 19.326 19.992 0.667 35 17 no 0.993 0 9
1 97 ASN QB 28 no 100.0 83.1 2.295 2.761 0.466 17 10 no 0.100 0 0
1 97 ASN QD 17 no 90.0 33.6 1.142 3.402 2.260 22 17 no 0.931 0 5
1 98 ASP QB 62 no 70.0 27.0 0.330 1.220 0.890 11 4 yes 1.195 13 16
1 99 VAL QG 11 no 55.0 18.0 1.734 9.657 7.924 27 14 yes 2.968 63 100
1 100 GLY QA 69 yes 100.0 29.5 0.439 1.491 1.052 11 7 no 0.385 0 0
1 101 LYS QB 31 no 25.0 1.1 0.006 0.570 0.564 17 13 no 0.480 0 0
1 101 LYS QD 97 no 75.0 71.8 1.059 1.475 0.416 9 5 yes 1.237 5 6
1 101 LYS QE 107 no 70.0 66.1 0.897 1.359 0.461 8 6 yes 1.473 1 14
1 101 LYS QG 96 no 70.0 75.6 0.195 0.258 0.063 9 5 no 0.660 0 7
1 102 GLY QA 59 no 100.0 99.7 1.325 1.328 0.004 12 10 no 0.034 0 0
1 103 GLN QB 126 no 90.0 97.2 0.156 0.160 0.004 6 0 no 0.173 0 0
1 103 GLN QE 172 no 30.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 103 GLN QG 149 no 60.0 74.8 0.395 0.527 0.133 5 1 yes 1.090 1 13
1 104 PHE QB 94 yes 100.0 99.9 0.829 0.830 0.001 9 4 no 0.053 0 0
1 105 SER QB 32 no 100.0 43.4 0.699 1.610 0.911 16 9 no 0.138 0 0
1 106 LYS QB 148 no 75.0 20.8 0.040 0.192 0.152 5 1 no 0.860 0 7
1 106 LYS QD 137 no 65.0 4.6 0.011 0.239 0.228 6 3 yes 1.122 1 5
1 106 LYS QE 156 no 50.0 35.9 0.129 0.360 0.230 5 4 no 0.860 0 10
1 106 LYS QG 79 no 70.0 18.2 0.019 0.105 0.086 10 4 no 0.573 0 3
1 107 ASP QB 27 yes 90.0 64.0 0.764 1.193 0.430 17 9 no 0.981 0 5
1 109 GLU QB 145 no 80.0 75.4 0.115 0.153 0.038 5 0 no 0.423 0 0
1 109 GLU QG 125 no 80.0 51.9 0.068 0.131 0.063 6 0 no 0.498 0 0
1 110 ARG QB 113 yes 100.0 79.0 0.546 0.691 0.145 7 2 no 0.133 0 0
1 110 ARG QD 154 yes 95.0 96.9 1.344 1.387 0.043 5 3 no 0.544 0 1
1 110 ARG QG 63 no 100.0 15.7 0.052 0.331 0.279 11 5 yes 1.415 3 5
1 111 VAL QG 16 no 90.0 96.3 6.613 6.870 0.256 22 1 yes 1.191 1 8
1 112 SER QB 124 no 70.0 23.6 0.123 0.523 0.400 6 0 yes 1.328 4 5
1 113 LEU QB 14 yes 100.0 99.2 2.052 2.067 0.016 23 11 no 0.151 0 0
1 113 LEU QD 2 yes 75.0 57.9 10.634 18.359 7.725 46 22 yes 2.347 37 67
1 114 PRO QB 159 yes 80.0 82.7 0.152 0.184 0.032 3 1 no 0.097 0 0
1 114 PRO QD 33 yes 100.0 92.9 0.177 0.190 0.014 16 12 no 0.399 0 0
1 114 PRO QG 120 no 35.0 74.1 0.213 0.288 0.075 7 5 no 0.322 0 0
1 115 GLU QB 99 no 95.0 62.0 0.053 0.086 0.033 8 0 no 0.802 0 1
1 115 GLU QG 123 no 70.0 78.1 0.551 0.706 0.155 6 0 no 0.850 0 4
1 116 SER QB 140 no 75.0 19.4 0.015 0.076 0.061 6 4 no 0.893 0 2
1 117 GLY QA 158 no 65.0 100.0 0.057 0.057 0.000 4 4 no 0.000 0 0
1 118 PRO QD 168 no 45.0 100.0 0.059 0.059 0.000 2 2 no 0.000 0 0
1 118 PRO QG 167 no 40.0 100.0 0.009 0.009 0.000 2 2 no 0.000 0 0
stop_
save_
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