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 |
|
|
406956 |
1xyj   |
6377 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 17.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 47.859
_Stereo_assign_list.Total_e_high_states 172.439
_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 1 VAL QG 113 no 95.0 96.3 0.013 0.013 0.000 3 0 no 0.337 0 0
1 2 VAL QG 23 no 100.0 100.0 5.179 5.181 0.002 10 3 no 0.111 0 0
1 5 LEU QB 12 yes 80.0 84.3 0.251 0.298 0.047 13 7 no 0.614 0 1
1 5 LEU QD 4 no 80.0 67.9 3.468 5.110 1.642 24 14 yes 2.331 5 14
1 6 GLY QA 133 no 100.0 97.5 0.005 0.006 0.000 1 0 no 0.177 0 0
1 7 GLY QA 132 no 75.0 15.9 0.000 0.001 0.000 1 0 no 0.061 0 0
1 8 TYR QB 51 no 100.0 98.9 2.685 2.714 0.030 7 1 no 0.614 0 1
1 9 MET QB 49 yes 75.0 31.1 0.438 1.408 0.970 7 0 yes 1.212 13 17
1 10 LEU QB 18 no 100.0 95.0 6.373 6.712 0.339 12 5 no 0.096 0 0
1 10 LEU QD 5 no 45.0 64.7 0.605 0.935 0.330 22 10 yes 0.874 0 14
1 11 GLY QA 124 no 85.0 76.6 0.092 0.121 0.028 2 0 no 0.752 0 1
1 12 SER QB 84 no 55.0 5.8 0.004 0.064 0.061 5 0 no 0.648 0 2
1 14 MET QB 97 no 45.0 10.6 0.028 0.267 0.239 4 0 no 0.791 0 9
1 14 MET QG 48 no 65.0 24.8 0.153 0.616 0.463 7 0 yes 1.583 3 7
1 15 SER QB 83 no 55.0 40.0 0.357 0.892 0.535 5 0 yes 1.494 5 9
1 16 ARG QD 96 no 80.0 41.2 0.009 0.023 0.013 4 0 no 0.561 0 1
1 16 ARG QG 123 no 55.0 24.0 0.161 0.672 0.511 2 0 yes 1.616 7 7
1 17 PRO QB 112 no 80.0 99.8 0.692 0.693 0.001 3 0 no 0.097 0 0
1 17 PRO QD 57 no 100.0 99.0 1.119 1.130 0.011 7 2 no 0.118 0 0
1 17 PRO QG 103 yes 80.0 87.2 2.083 2.388 0.305 4 2 yes 1.472 2 2
1 18 LEU QB 72 no 35.0 79.8 0.002 0.002 0.000 6 3 no 0.069 0 0
1 18 LEU QD 17 no 90.0 80.7 6.895 8.546 1.651 12 4 yes 2.364 7 11
1 19 ILE QG 13 no 75.0 88.7 0.263 0.296 0.033 12 1 no 0.414 0 0
1 20 HIS QB 66 no 25.0 57.0 0.008 0.014 0.006 6 0 no 0.271 0 0
1 21 PHE QB 99 no 45.0 0.1 0.000 0.100 0.100 4 1 yes 1.058 1 1
1 22 GLY QA 131 no 70.0 99.9 0.402 0.402 0.000 1 0 no 0.076 0 0
1 23 ASN QD 41 yes 85.0 99.0 0.351 0.355 0.004 8 2 no 0.134 0 0
1 25 TYR QB 82 no 100.0 99.9 0.754 0.755 0.001 5 0 no 0.070 0 0
1 26 GLU QB 39 no 100.0 99.2 0.619 0.624 0.005 8 1 no 0.096 0 0
1 26 GLU QG 25 yes 90.0 99.1 0.150 0.152 0.001 9 1 no 0.086 0 0
1 27 ASP QB 81 no 80.0 98.9 0.084 0.084 0.001 5 0 no 0.925 0 2
1 28 ARG QG 47 no 60.0 59.7 0.061 0.103 0.041 7 0 no 0.596 0 3
1 29 TYR QB 46 no 100.0 99.0 0.382 0.386 0.004 7 0 no 0.100 0 0
1 30 TYR QB 65 no 90.0 96.9 0.205 0.211 0.006 6 0 no 0.090 0 0
1 31 ARG QB 90 no 95.0 98.0 0.286 0.292 0.006 5 2 no 0.093 0 0
1 31 ARG QD 89 yes 95.0 98.9 1.134 1.147 0.012 5 2 no 0.391 0 0
1 31 ARG QG 56 no 100.0 91.5 2.515 2.747 0.232 7 2 yes 1.309 1 1
1 32 GLU QG 80 no 95.0 98.6 1.161 1.178 0.016 5 0 no 0.455 0 0
1 33 ASN QB 111 no 35.0 85.8 0.004 0.005 0.001 3 0 no 0.071 0 0
1 33 ASN QD 45 no 75.0 22.5 0.004 0.019 0.015 7 0 no 0.494 0 0
1 34 MET QB 36 no 60.0 52.2 0.290 0.554 0.265 8 0 yes 0.978 0 12
1 34 MET QG 79 yes 100.0 99.1 0.344 0.347 0.003 5 0 no 0.076 0 0
1 35 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 ARG QB 68 no 95.0 99.4 0.156 0.157 0.001 6 1 no 0.069 0 0
1 36 ARG QD 87 no 100.0 99.4 2.027 2.039 0.012 5 1 no 0.127 0 0
1 36 ARG QG 78 no 100.0 98.1 0.335 0.341 0.007 5 0 no 0.094 0 0
1 37 TYR QB 130 no 5.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 38 PRO QB 109 no 45.0 55.3 0.070 0.126 0.056 3 0 yes 1.011 1 3
1 38 PRO QD 86 yes 95.0 99.0 0.668 0.675 0.007 5 1 no 0.186 0 0
1 38 PRO QG 118 no 95.0 98.8 0.278 0.281 0.003 3 2 no 0.144 0 0
1 39 ASN QB 117 yes 100.0 99.8 0.262 0.263 0.001 3 2 no 0.000 0 0
1 39 ASN QD 125 no 90.0 99.2 0.082 0.083 0.001 2 1 no 0.722 0 4
1 40 GLN QB 19 yes 75.0 82.2 0.470 0.572 0.102 12 7 no 0.709 0 1
1 40 GLN QE 10 no 90.0 75.3 0.121 0.161 0.040 14 6 no 0.094 0 0
1 40 GLN QG 14 no 80.0 72.8 1.458 2.001 0.544 12 2 yes 1.787 2 4
1 41 VAL QG 2 no 60.0 39.7 2.536 6.391 3.855 27 5 yes 2.329 39 86
1 42 TYR QB 50 no 70.0 41.4 0.567 1.371 0.804 7 1 yes 1.341 5 9
1 43 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 116 no 80.0 99.7 0.666 0.668 0.002 3 2 no 0.094 0 0
1 44 ARG QD 129 no 75.0 46.2 0.022 0.047 0.025 1 0 no 0.764 0 1
1 45 PRO QD 55 no 90.0 99.7 0.582 0.583 0.002 7 2 no 0.088 0 0
1 46 VAL QG 7 no 55.0 37.5 2.224 5.927 3.703 21 6 yes 2.662 33 54
1 52 GLN QB 71 no 40.0 63.2 0.033 0.052 0.019 6 2 no 0.440 0 0
1 52 GLN QE 126 no 100.0 13.9 0.002 0.017 0.015 2 2 no 0.440 0 0
1 52 GLN QG 121 no 10.0 15.3 0.000 0.002 0.001 2 0 no 0.170 0 0
1 53 ASN QB 31 yes 75.0 56.1 0.358 0.637 0.279 9 4 yes 1.410 2 5
1 53 ASN QD 88 no 95.0 99.0 0.208 0.210 0.002 5 2 no 0.096 0 0
1 54 ASN QB 128 no 90.0 61.3 0.002 0.004 0.001 1 0 no 0.157 0 0
1 54 ASN QD 102 no 70.0 46.0 0.134 0.292 0.158 4 2 no 0.516 0 1
1 56 VAL QG 28 no 65.0 15.0 0.511 3.399 2.889 9 2 yes 2.567 23 33
1 57 HIS QB 108 no 85.0 98.6 0.130 0.132 0.002 3 0 no 0.091 0 0
1 59 CYS QB 95 yes 85.0 99.5 0.835 0.839 0.004 4 0 no 0.090 0 0
1 60 VAL QG 9 no 75.0 60.3 2.791 4.625 1.834 18 8 yes 1.908 12 33
1 61 ASN QB 16 no 100.0 92.3 2.946 3.193 0.247 12 3 no 0.114 0 0
1 61 ASN QD 22 yes 80.0 32.3 0.405 1.253 0.848 10 3 no 0.370 0 0
1 62 ILE QG 38 yes 80.0 92.6 0.551 0.595 0.044 8 1 no 0.275 0 0
1 64 VAL QG 3 no 40.0 3.6 0.196 5.520 5.324 26 7 yes 2.431 25 41
1 65 ARG QB 77 no 50.0 81.1 0.200 0.247 0.047 5 0 no 0.975 0 5
1 65 ARG QG 70 no 50.0 8.9 0.164 1.846 1.682 6 2 yes 1.350 3 6
1 66 GLN QB 30 no 75.0 94.7 1.135 1.198 0.063 9 3 no 0.645 0 2
1 66 GLN QE 92 no 85.0 34.2 0.008 0.023 0.015 5 4 no 0.027 0 0
1 66 GLN QG 91 no 60.0 82.4 0.234 0.285 0.050 5 3 no 0.621 0 2
1 69 VAL QG 11 no 55.0 78.1 4.671 5.983 1.313 13 1 yes 1.771 10 17
1 74 LYS QB 64 no 100.0 99.9 1.215 1.216 0.001 6 0 no 0.065 0 0
1 74 LYS QG 35 no 30.0 92.0 0.036 0.039 0.003 8 0 no 0.112 0 0
1 75 GLY QA 127 no 95.0 98.9 0.192 0.194 0.002 1 0 no 0.086 0 0
1 76 GLU QB 63 no 95.0 98.9 2.934 2.967 0.033 6 0 no 0.665 0 1
1 77 ASN QB 69 no 95.0 87.7 0.068 0.078 0.010 6 2 no 0.259 0 0
1 77 ASN QD 101 no 100.0 99.8 0.959 0.961 0.002 4 2 no 0.081 0 0
1 78 PHE QB 34 no 100.0 98.4 0.325 0.330 0.005 8 0 no 0.093 0 0
1 80 GLU QB 107 no 45.0 6.7 0.001 0.021 0.019 3 0 no 0.341 0 0
1 80 GLU QG 94 no 60.0 75.6 0.009 0.012 0.003 4 0 no 0.090 0 0
1 82 ASP QB 33 no 100.0 99.2 0.652 0.657 0.005 8 0 no 0.106 0 0
1 83 MET QB 76 no 90.0 98.8 0.071 0.072 0.001 5 0 no 0.068 0 0
1 84 LYS QB 44 no 50.0 95.2 0.033 0.035 0.002 7 0 no 0.074 0 0
1 84 LYS QG 62 no 95.0 94.7 0.024 0.025 0.001 6 0 no 0.311 0 0
1 86 MET QB 93 no 95.0 99.4 0.511 0.514 0.003 4 0 no 0.100 0 0
1 86 MET QG 75 yes 95.0 96.5 0.328 0.340 0.012 5 0 no 0.390 0 0
1 87 GLU QB 85 yes 100.0 91.7 0.853 0.931 0.077 5 1 no 0.052 0 0
1 87 GLU QG 24 no 30.0 91.6 0.372 0.406 0.034 10 5 no 0.432 0 0
1 88 ARG QB 21 no 100.0 99.7 3.118 3.127 0.009 10 2 no 0.099 0 0
1 88 ARG QD 27 yes 90.0 98.5 0.930 0.944 0.014 9 2 no 0.258 0 0
1 88 ARG QG 32 yes 100.0 98.3 0.847 0.862 0.015 8 0 no 0.116 0 0
1 89 VAL QG 1 no 90.0 80.6 5.730 7.109 1.379 32 5 yes 1.856 7 12
1 90 VAL QG 6 no 100.0 99.3 12.831 12.922 0.092 21 4 no 0.186 0 0
1 91 GLU QB 54 no 65.0 52.4 1.248 2.383 1.135 7 2 yes 1.483 26 26
1 91 GLU QG 74 no 70.0 3.0 0.019 0.624 0.605 6 4 no 0.000 0 0
1 92 GLN QE 120 no 70.0 37.8 0.258 0.682 0.424 2 0 yes 1.445 5 6
1 92 GLN QG 26 no 65.0 35.1 0.188 0.537 0.348 9 2 no 0.526 0 1
1 93 MET QG 15 no 65.0 54.0 0.945 1.751 0.806 12 3 yes 1.771 9 9
1 94 CYS QB 59 no 90.0 59.7 1.053 1.765 0.712 7 3 no 0.068 0 0
1 95 VAL QG 8 no 30.0 25.0 1.405 5.620 4.215 19 5 yes 1.625 36 72
1 97 GLN QB 100 no 70.0 100.0 0.211 0.211 0.000 4 2 no 0.000 0 0
1 97 GLN QE 104 no 100.0 95.1 5.445 5.729 0.283 4 3 no 0.085 0 0
1 97 GLN QG 106 no 100.0 99.9 2.004 2.005 0.001 3 0 no 0.075 0 0
1 98 TYR QB 53 no 55.0 16.4 0.464 2.824 2.360 7 2 no 0.356 0 0
1 99 GLN QB 98 no 50.0 28.6 0.352 1.231 0.878 4 1 yes 1.631 10 10
1 99 GLN QE 73 no 100.0 99.8 0.917 0.919 0.002 6 4 no 0.082 0 0
1 99 GLN QG 43 no 70.0 38.2 0.294 0.771 0.476 8 3 no 0.846 0 2
1 100 LYS QB 119 no 60.0 90.8 0.018 0.019 0.002 2 0 no 0.079 0 0
1 100 LYS QG 61 no 95.0 88.8 1.108 1.247 0.139 6 0 yes 1.515 1 1
1 101 GLU QB 42 no 95.0 98.4 1.905 1.936 0.031 8 3 no 0.490 0 0
1 102 SER QB 67 no 85.0 68.9 0.486 0.706 0.219 6 1 yes 1.442 2 2
1 103 GLU QB 37 no 100.0 98.4 0.869 0.883 0.014 8 1 no 0.088 0 0
1 103 GLU QG 60 yes 95.0 98.5 1.142 1.159 0.017 6 0 no 0.513 0 1
1 105 TYR QB 40 no 100.0 11.9 0.160 1.351 1.191 8 2 no 0.085 0 0
1 106 TYR QB 29 yes 100.0 99.7 1.885 1.891 0.006 9 3 no 0.088 0 0
1 107 GLN QB 114 no 85.0 73.0 0.252 0.345 0.093 3 1 no 0.900 0 3
1 107 GLN QE 115 no 80.0 99.8 1.189 1.192 0.003 3 2 no 0.085 0 0
1 107 GLN QG 105 yes 100.0 98.0 0.274 0.279 0.006 3 0 no 0.096 0 0
1 108 ARG QB 52 yes 80.0 64.2 0.286 0.445 0.159 7 2 no 0.717 0 6
1 108 ARG QG 58 yes 80.0 88.8 0.406 0.457 0.051 7 3 no 0.451 0 0
1 109 ARG QB 20 no 65.0 78.4 0.083 0.105 0.023 11 0 no 0.491 0 0
stop_
save_
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