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 |
|
|
575839 |
4csq   |
19848 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4csq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 15.4
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 36.2
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 2512.978
_Stereo_assign_list.Total_e_high_states 3110.846
_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 3 HIS QB 124 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.242 0 0
1 4 MET QB 99 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.229 0 0
1 4 MET QG 72 no 90.9 89.1 0.422 0.473 0.051 6 0 no 0.698 0 1
1 7 GLN QB 130 no 72.7 23.4 5.641 24.073 18.432 1 0 yes 5.358 22 22
1 7 GLN QG 123 no 0.0 0.0 0.000 0.051 0.051 2 0 no 0.584 0 2
1 8 ARG QB 83 yes 90.9 36.1 0.170 0.471 0.301 5 0 no 0.606 0 7
1 8 ARG QG 98 no 100.0 0.0 0.000 0.158 0.158 4 0 no 0.738 0 4
1 9 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 11 LEU QB 37 no 95.5 76.8 0.123 0.160 0.037 11 2 no 0.457 0 0
1 11 LEU QD 53 no 86.4 47.0 30.852 65.632 34.780 8 2 yes 6.199 44 44
1 12 ASP QB 97 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.407 0 0
1 13 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 GLU QG 47 no 95.5 83.9 0.341 0.406 0.065 9 0 no 0.619 0 1
1 14 LEU QB 25 no 95.5 72.5 1.121 1.545 0.424 14 4 no 0.514 0 1
1 14 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.102 0 0
1 15 GLU QB 70 no 100.0 76.0 0.700 0.921 0.221 6 0 no 0.571 0 6
1 15 GLU QG 69 no 0.0 0.0 0.000 0.150 0.150 6 0 no 0.565 0 4
1 19 MET QB 112 no 72.7 51.3 3.751 7.313 3.562 3 1 yes 1.490 2 2
1 19 MET QG 51 no 95.5 0.0 0.000 0.452 0.452 8 0 yes 0.780 0 23
1 20 LEU QB 39 no 54.5 12.5 8.827 70.613 61.786 11 5 yes 7.309 66 73
1 20 LEU QD 8 no 54.5 7.8 8.704 110.994 102.290 23 7 yes 6.920 111 131
1 21 GLU QB 125 no 40.9 23.2 2.346 10.122 7.776 2 1 yes 3.088 22 25
1 21 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 16 no 77.3 21.2 18.394 86.900 68.506 17 5 yes 6.997 72 78
1 23 ASP QB 103 no 40.9 6.8 1.113 16.391 15.278 4 1 yes 5.332 23 23
1 25 LEU QB 48 no 77.3 14.5 0.022 0.151 0.129 9 4 no 0.648 0 5
1 25 LEU QD 14 no 81.8 39.6 8.283 20.893 12.610 19 8 yes 5.866 24 35
1 28 TRP QB 59 no 100.0 54.2 0.033 0.060 0.028 7 0 no 0.627 0 4
1 29 ARG QB 129 no 86.4 40.0 0.090 0.224 0.134 1 0 no 0.474 0 0
1 29 ARG QD 121 no 45.5 84.6 0.172 0.204 0.031 2 0 no 0.547 0 2
1 29 ARG QG 82 no 63.6 50.5 0.490 0.970 0.481 5 0 no 0.678 0 16
1 30 PHE QB 30 yes 100.0 4.2 5.518 130.397 124.879 13 7 yes 5.510 113 118
1 31 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 77 no 100.0 43.3 11.286 26.048 14.762 6 5 yes 3.288 44 44
1 32 LEU QD 5 no 100.0 4.6 6.451 140.893 134.442 29 10 yes 7.211 110 136
1 33 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 33 ASN QD 35 yes 81.8 2.6 0.742 28.688 27.946 12 8 yes 4.514 22 22
1 34 GLU QB 81 no 100.0 82.9 0.626 0.756 0.130 5 0 no 0.552 0 1
1 34 GLU QG 68 no 100.0 0.0 0.000 0.307 0.307 6 0 yes 0.700 0 19
1 35 ASN QB 96 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.312 0 0
1 35 ASN QD 119 no 100.0 0.0 0.000 0.483 0.483 2 0 yes 0.853 0 21
1 36 LEU QB 17 no 100.0 30.8 14.297 46.387 32.090 16 6 yes 3.732 22 22
1 36 LEU QD 2 no 100.0 58.3 74.226 127.319 53.094 48 19 yes 4.832 88 112
1 37 LEU QB 67 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.251 0 0
1 37 LEU QD 95 no 100.0 0.0 0.000 0.254 0.254 4 0 no 0.647 0 10
1 38 ASP QB 94 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.279 0 0
1 39 GLN QB 9 no 100.0 1.9 1.046 55.935 54.889 20 4 yes 6.648 44 58
1 39 GLN QE 106 no 100.0 0.0 0.000 0.295 0.295 4 2 yes 0.576 0 12
1 39 GLN QG 41 yes 100.0 0.3 0.195 56.426 56.231 10 2 yes 5.206 69 87
1 41 ASP QB 66 no 100.0 0.0 0.000 0.053 0.053 6 0 no 0.311 0 0
1 42 LEU QB 27 yes 95.5 10.2 10.840 106.543 95.703 14 6 yes 6.752 89 116
1 42 LEU QD 105 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.198 0 0
1 45 GLU QG 93 no 100.0 0.0 0.000 0.060 0.060 4 0 no 0.655 0 1
1 47 ASP QB 65 no 0.0 0.0 0.000 0.087 0.087 6 0 no 0.341 0 0
1 48 GLN QB 80 no 100.0 78.6 0.439 0.558 0.119 5 0 no 0.499 0 0
1 48 GLN QE 92 no 100.0 89.7 2.616 2.917 0.301 4 0 yes 0.613 0 14
1 49 PRO QB 110 no 90.9 14.5 0.025 0.170 0.145 3 0 no 0.384 0 0
1 49 PRO QD 128 yes 100.0 59.2 0.399 0.674 0.275 1 0 no 0.800 0 10
1 50 PHE QB 91 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.266 0 0
1 52 SER QB 34 no 100.0 0.0 0.000 0.018 0.018 12 6 no 0.422 0 0
1 53 GLU QG 90 no 100.0 0.0 0.000 0.176 0.176 4 0 no 0.821 0 7
1 54 ASP QB 46 yes 100.0 34.3 9.656 28.110 18.455 10 5 yes 3.863 44 44
1 55 TRP QB 79 no 100.0 99.9 0.197 0.197 0.000 5 0 no 0.028 0 0
1 56 VAL QG 3 no 100.0 31.9 25.649 80.509 54.860 37 11 yes 5.941 79 89
1 57 LEU QB 50 no 100.0 0.0 0.000 0.163 0.163 8 0 no 0.529 0 3
1 57 LEU QD 29 no 50.0 5.1 7.150 140.518 133.367 13 5 yes 7.892 139 140
1 59 VAL QG 4 no 45.5 5.0 6.366 126.324 119.958 30 9 yes 6.789 186 217
1 60 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 21 no 59.1 1.2 0.506 43.835 43.329 15 4 yes 6.078 46 48
1 62 LEU QB 113 no 100.0 100.0 0.022 0.022 0.000 3 2 no 0.281 0 0
1 62 LEU QD 11 no 90.9 0.0 0.000 0.656 0.656 20 8 no 0.741 0 29
1 63 ASP QB 40 no 31.8 27.4 0.104 0.379 0.275 10 2 no 0.465 0 0
1 64 GLY QA 109 no 59.1 100.0 0.044 0.044 0.000 3 0 no 0.000 0 0
1 65 ARG QB 88 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.299 0 0
1 67 ARG QB 56 no 100.0 0.0 0.000 0.236 0.236 8 4 no 0.718 0 11
1 67 ARG QD 75 no 90.9 85.4 1.557 1.822 0.265 6 2 no 0.741 0 12
1 67 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 68 ARG QB 74 yes 77.3 19.6 9.913 50.524 40.611 6 2 yes 6.491 44 44
1 68 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 116 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.226 0 0
1 69 GLU QG 55 no 100.0 0.0 0.000 0.063 0.063 8 4 no 0.701 0 2
1 70 TRP QB 20 yes 100.0 38.8 15.940 41.090 25.151 15 2 yes 5.155 22 25
1 71 ARG QB 38 no 100.0 91.1 0.088 0.096 0.009 11 4 no 0.298 0 0
1 71 ARG QD 44 no 68.2 31.0 0.047 0.153 0.106 10 4 no 0.637 0 3
1 71 ARG QG 33 no 22.7 51.9 0.063 0.122 0.059 12 4 no 0.701 0 2
1 72 PHE QB 54 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.386 0 0
1 74 TYR QB 31 no 90.9 55.5 0.089 0.161 0.071 13 8 no 0.524 0 1
1 75 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 75 ASN QD 13 yes 100.0 40.5 9.921 24.513 14.591 19 2 yes 4.667 45 68
1 77 VAL QG 19 no 9.1 0.1 0.000 0.143 0.143 15 2 no 0.503 0 1
1 78 MET QB 87 no 100.0 97.9 2.457 2.509 0.052 4 0 no 0.467 0 0
1 78 MET QG 115 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.346 0 0
1 79 GLU QB 64 no 100.0 41.5 0.389 0.937 0.548 6 0 no 0.530 0 8
1 79 GLU QG 49 no 95.5 0.0 0.000 0.127 0.127 8 0 no 0.745 0 5
1 81 GLU QB 102 no 54.5 69.0 0.378 0.547 0.169 4 1 no 0.604 0 1
1 81 GLU QG 60 no 95.5 71.2 0.681 0.957 0.275 7 3 no 0.749 0 9
1 82 PRO QB 73 no 100.0 15.3 7.267 47.639 40.372 6 1 yes 5.713 44 56
1 82 PRO QD 76 no 59.1 77.0 0.377 0.489 0.113 6 4 no 0.510 0 1
1 83 GLN QB 22 yes 100.0 12.7 11.263 88.923 77.660 15 5 yes 5.417 106 128
1 83 GLN QE 7 no 95.5 3.0 2.949 99.052 96.103 23 6 yes 5.936 132 154
1 83 GLN QG 15 yes 100.0 20.9 46.772 223.525 176.753 18 9 yes 7.382 176 176
1 85 ASP QB 63 no 95.5 31.7 0.003 0.010 0.007 6 0 no 0.328 0 0
1 86 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 GLU QB 101 yes 90.9 20.8 3.664 17.637 13.973 4 1 yes 4.642 23 24
1 88 SER QB 24 yes 95.5 28.3 15.968 56.385 40.417 15 10 yes 5.942 44 49
1 89 TRP QB 26 no 100.0 0.0 0.000 0.052 0.052 14 6 no 0.461 0 0
1 90 ARG QB 62 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.350 0 0
1 90 ARG QG 100 yes 81.8 3.7 1.645 44.742 43.097 4 1 yes 5.252 44 44
1 91 LEU QB 84 no 50.0 14.8 5.525 37.248 31.724 5 3 yes 5.948 44 44
1 91 LEU QD 1 no 100.0 51.8 49.323 95.188 45.865 53 9 yes 4.623 88 118
1 94 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 GLU QB 114 no 9.1 93.2 0.007 0.008 0.001 2 0 no 0.107 0 0
1 96 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 TYR QB 28 no 100.0 46.0 21.028 45.751 24.723 13 2 yes 4.430 44 56
1 99 GLN QB 52 yes 100.0 99.9 0.240 0.240 0.000 8 2 no 0.055 0 0
1 99 GLN QE 36 no 81.8 0.3 0.224 81.286 81.061 12 11 yes 7.016 73 83
1 99 GLN QG 42 yes 100.0 34.6 9.891 28.579 18.688 10 3 yes 4.966 22 22
1 100 LEU QB 23 no 100.0 0.0 0.000 0.131 0.131 15 10 no 0.461 0 0
1 100 LEU QD 6 no 100.0 26.2 87.581 334.779 247.198 28 12 yes 5.806 355 369
1 101 ARG QB 10 yes 100.0 6.9 4.228 61.686 57.458 20 6 yes 6.130 66 77
1 101 ARG QD 58 no 100.0 0.0 0.000 0.282 0.282 8 6 no 0.083 0 0
1 101 ARG QG 85 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.216 0 0
1 102 CYS QB 43 no 100.0 0.0 0.000 0.096 0.096 10 4 no 0.551 0 2
1 103 LEU QB 111 yes 100.0 45.0 5.878 13.067 7.189 3 1 yes 2.562 35 43
1 103 LEU QD 12 yes 86.4 8.1 11.573 143.239 131.666 20 10 yes 6.093 133 163
1 104 GLY QA 78 no 72.7 68.3 0.308 0.451 0.143 5 0 no 0.560 0 2
1 106 VAL QG 107 no 95.5 98.9 0.636 0.643 0.007 3 0 no 0.395 0 0
1 112 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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