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 |
|
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495527 |
2l6p   |
17319 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 22.8
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 34.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 304.882
_Stereo_assign_list.Total_e_high_states 554.907
_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 2 MET QG 51 no 60.0 89.9 0.982 1.092 0.111 12 3 yes 1.675 7 13
1 3 ARG QD 55 no 60.0 19.9 0.041 0.208 0.167 11 0 no 0.541 0 7
1 4 ILE QG 18 yes 100.0 87.5 0.593 0.677 0.084 17 6 no 0.788 0 2
1 5 PRO QB 114 no 90.0 73.6 0.436 0.592 0.156 6 0 no 0.823 0 4
1 5 PRO QD 44 no 100.0 100.0 0.332 0.332 0.000 12 1 no 0.000 0 0
1 5 PRO QG 103 yes 100.0 100.0 0.295 0.295 0.000 7 1 no 0.000 0 0
1 6 SER QB 122 no 90.0 53.1 0.054 0.101 0.048 5 0 no 0.646 0 2
1 8 ILE QG 117 no 100.0 69.5 3.101 4.458 1.358 6 1 yes 1.465 6 15
1 9 GLN QB 24 no 100.0 95.3 1.634 1.714 0.080 15 2 no 0.454 0 0
1 9 GLN QE 93 no 45.0 73.9 0.011 0.015 0.004 8 2 no 0.205 0 0
1 10 LEU QB 109 yes 85.0 75.5 0.113 0.149 0.037 7 3 no 0.172 0 0
1 10 LEU QD 14 no 65.0 18.3 2.752 15.069 12.316 18 10 yes 4.286 40 53
1 11 HIS QB 35 no 100.0 92.4 2.111 2.284 0.173 14 1 yes 1.071 1 5
1 12 LYS QB 121 yes 100.0 100.0 0.517 0.518 0.000 5 0 no 0.056 0 0
1 12 LYS QG 92 no 90.0 86.6 0.069 0.080 0.011 8 2 no 0.431 0 0
1 14 SER QB 139 no 45.0 14.4 0.069 0.480 0.411 4 1 yes 1.187 1 4
1 15 LYS QB 63 yes 90.0 42.8 0.176 0.410 0.235 11 5 yes 1.082 1 7
1 15 LYS QD 83 no 40.0 57.6 0.200 0.347 0.147 9 6 yes 1.265 1 2
1 15 LYS QE 110 no 60.0 30.0 0.167 0.556 0.389 7 6 no 0.887 0 12
1 15 LYS QG 81 no 70.0 12.1 0.021 0.178 0.157 9 5 no 0.812 0 5
1 17 LEU QB 53 yes 75.0 28.4 0.833 2.933 2.100 12 8 yes 1.108 2 19
1 17 LEU QD 31 yes 80.0 66.0 3.757 5.691 1.934 15 8 yes 1.428 3 14
1 19 LEU QB 26 yes 100.0 93.3 1.188 1.273 0.085 15 4 no 0.598 0 3
1 19 LEU QD 9 no 70.0 81.9 24.884 30.402 5.518 24 9 yes 2.425 38 70
1 20 ARG QB 50 yes 100.0 90.8 0.847 0.933 0.086 12 3 no 0.367 0 0
1 20 ARG QD 108 no 60.0 30.8 0.512 1.659 1.147 7 3 yes 1.532 11 17
1 20 ARG QG 88 no 60.0 81.3 0.030 0.037 0.007 8 0 no 0.196 0 0
1 21 TYR QB 120 no 100.0 100.0 0.098 0.098 0.000 5 0 no 0.524 0 2
1 22 GLY QA 89 no 100.0 77.0 1.045 1.358 0.313 8 1 no 0.932 0 9
1 23 GLU QB 94 no 55.0 7.6 0.036 0.481 0.445 8 3 no 0.932 0 10
1 23 GLU QG 129 no 75.0 2.8 0.000 0.009 0.009 5 2 no 0.152 0 0
1 24 ASP QB 87 no 100.0 82.8 1.034 1.249 0.214 8 0 no 0.616 0 9
1 25 SER QB 113 no 75.0 48.6 0.009 0.018 0.009 6 0 no 0.169 0 0
1 26 TYR QB 102 no 80.0 92.2 0.029 0.032 0.002 7 1 no 0.402 0 0
1 27 ASP QB 86 no 55.0 59.3 0.648 1.092 0.444 8 0 yes 1.046 1 14
1 28 LEU QB 39 yes 100.0 87.0 1.422 1.635 0.213 14 9 no 0.808 0 8
1 28 LEU QD 11 no 55.0 19.7 0.925 4.689 3.764 22 9 yes 1.788 36 70
1 29 PRO QB 66 yes 100.0 99.6 1.305 1.311 0.006 10 2 no 0.081 0 0
1 29 PRO QD 34 no 100.0 66.0 1.125 1.705 0.580 15 9 no 0.646 0 3
1 29 PRO QG 147 no 100.0 100.0 0.462 0.462 0.000 2 0 no 0.001 0 0
1 31 GLU QB 106 no 80.0 95.7 0.032 0.033 0.001 7 2 no 0.113 0 0
1 31 GLU QG 99 yes 85.0 85.1 0.535 0.629 0.094 7 0 yes 1.284 1 1
1 32 PHE QB 71 no 100.0 99.8 0.678 0.679 0.002 10 4 no 0.066 0 0
1 33 LEU QB 30 no 100.0 90.7 4.726 5.211 0.486 15 7 yes 1.608 5 6
1 33 LEU QD 12 no 65.0 20.9 1.561 7.450 5.890 22 11 yes 3.289 32 49
1 34 ARG QB 85 no 90.0 99.7 0.185 0.185 0.000 8 0 no 0.093 0 0
1 34 ARG QD 138 no 75.0 55.4 0.358 0.646 0.288 4 1 yes 1.071 1 2
1 35 VAL QG 13 yes 100.0 99.9 7.595 7.604 0.009 21 3 no 0.127 0 0
1 36 HIS QB 80 no 25.0 40.5 0.068 0.167 0.099 9 4 no 0.594 0 4
1 37 SER QB 62 no 70.0 63.1 0.991 1.569 0.578 11 5 yes 1.104 3 8
1 38 PRO QB 142 yes 80.0 92.3 0.362 0.392 0.030 3 0 no 0.684 0 1
1 38 PRO QD 27 yes 90.0 83.6 2.066 2.470 0.404 15 5 yes 1.262 2 8
1 38 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 54 no 55.0 15.6 0.078 0.501 0.423 11 0 yes 1.213 2 13
1 41 GLU QB 135 no 100.0 99.7 0.301 0.302 0.001 4 0 no 0.069 0 0
1 41 GLU QG 149 no 25.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 43 GLN QE 134 yes 100.0 88.5 3.101 3.504 0.403 4 0 yes 1.513 3 8
1 44 GLY QA 133 no 45.0 74.7 0.300 0.401 0.102 4 0 no 0.660 0 5
1 45 HIS QB 112 no 90.0 95.8 0.010 0.011 0.000 6 0 no 0.170 0 0
1 46 GLY QA 132 yes 75.0 9.1 1.109 12.133 11.023 4 0 yes 5.665 16 19
1 47 ASN QB 82 no 50.0 47.4 0.138 0.291 0.153 9 6 no 0.630 0 1
1 47 ASN QD 128 no 95.0 99.4 0.136 0.137 0.001 5 2 no 0.091 0 0
1 48 PRO QB 148 no 85.0 98.7 0.103 0.104 0.001 1 0 no 0.071 0 0
1 48 PRO QD 95 no 100.0 85.3 0.468 0.549 0.081 8 4 no 0.630 0 1
1 50 LEU QB 91 no 85.0 91.2 0.064 0.071 0.006 8 2 no 0.176 0 0
1 50 LEU QD 5 yes 75.0 59.8 4.274 7.153 2.879 28 11 yes 1.822 15 27
1 51 GLN QB 105 no 85.0 99.5 0.025 0.025 0.000 7 2 no 0.052 0 0
1 51 GLN QE 57 no 100.0 70.8 1.887 2.663 0.776 11 1 yes 1.506 7 13
1 51 GLN QG 75 no 70.0 40.8 0.092 0.226 0.134 9 1 no 0.630 0 6
1 52 TYR QB 38 no 40.0 27.4 0.435 1.590 1.155 14 8 no 0.598 0 3
1 53 GLY QA 101 no 35.0 24.9 0.097 0.392 0.294 7 1 yes 1.016 1 8
1 54 LYS QB 125 no 65.0 73.8 0.214 0.290 0.076 5 1 no 0.435 0 0
1 54 LYS QD 145 no 80.0 63.8 0.084 0.132 0.048 2 0 no 0.586 0 6
1 55 LEU QB 33 no 55.0 39.7 0.155 0.391 0.236 15 9 no 0.698 0 2
1 55 LEU QD 19 no 55.0 12.4 0.530 4.266 3.736 17 10 yes 2.145 29 60
1 56 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 56 ASN QD 20 no 65.0 20.8 0.343 1.648 1.305 17 13 yes 1.341 2 5
1 57 VAL QG 7 no 70.0 74.3 12.304 16.559 4.255 26 9 yes 1.915 25 45
1 58 GLY QA 23 no 55.0 2.9 0.041 1.399 1.358 16 10 no 0.868 0 5
1 59 LEU QB 29 no 100.0 9.6 1.180 12.283 11.104 15 7 yes 2.205 7 37
1 59 LEU QD 6 no 50.0 3.4 0.147 4.269 4.121 27 7 yes 1.766 26 41
1 60 VAL QG 8 no 100.0 98.2 11.674 11.886 0.212 25 10 no 0.879 0 4
1 61 GLY QA 70 yes 100.0 82.9 1.014 1.223 0.209 10 4 no 0.085 0 0
1 63 GLU QB 116 yes 90.0 79.3 0.505 0.637 0.132 6 1 no 0.648 0 2
1 63 GLU QG 98 no 85.0 90.3 0.060 0.067 0.006 7 0 no 0.143 0 0
1 66 GLY QA 47 yes 100.0 98.4 1.630 1.657 0.027 12 2 no 0.512 0 1
1 67 GLN QB 65 no 90.0 89.1 1.763 1.979 0.215 10 1 yes 1.252 2 3
1 67 GLN QE 137 no 95.0 99.9 1.794 1.796 0.001 4 1 no 0.079 0 0
1 68 TYR QB 41 yes 90.0 93.2 0.297 0.318 0.022 13 0 no 0.450 0 0
1 70 LEU QB 131 no 90.0 100.0 0.370 0.370 0.000 4 0 no 0.001 0 0
1 70 LEU QD 21 no 65.0 10.0 0.671 6.729 6.058 16 2 yes 2.220 47 85
1 71 LYS QB 42 no 50.0 2.3 0.066 2.863 2.797 13 4 yes 1.589 1 9
1 71 LYS QD 136 no 45.0 98.8 0.037 0.037 0.000 4 1 no 0.028 0 0
1 71 LYS QG 115 yes 95.0 48.0 5.886 12.261 6.375 6 1 yes 4.583 16 17
1 72 LEU QB 28 no 100.0 7.8 0.808 10.418 9.610 15 6 yes 3.764 28 38
1 72 LEU QD 2 no 60.0 37.9 5.685 15.006 9.321 35 17 yes 2.859 49 96
1 73 SER QB 17 no 100.0 97.9 3.349 3.419 0.070 17 6 no 0.241 0 0
1 74 PHE QB 104 yes 100.0 76.7 1.206 1.572 0.366 7 2 no 0.017 0 0
1 75 ASP QB 79 no 70.0 20.6 0.099 0.479 0.380 9 4 yes 1.307 3 8
1 76 ASP QB 118 no 95.0 17.5 0.000 0.002 0.002 6 2 no 0.144 0 0
1 78 HIS QB 141 no 100.0 0.0 0.000 0.029 0.029 3 0 no 0.293 0 0
1 80 SER QB 126 no 65.0 1.9 1.653 87.806 86.153 5 2 yes 5.981 44 46
1 81 GLY QA 143 no 65.0 18.6 1.847 9.937 8.090 3 1 yes 4.039 31 32
1 83 PHE QB 68 no 70.0 4.8 0.146 3.075 2.928 10 3 no 0.621 0 1
1 83 PHE QE 40 no 70.0 54.7 60.755 111.112 50.358 14 11 yes 9.720 88 116
1 85 TRP QB 15 yes 100.0 90.1 0.949 1.053 0.104 17 2 no 0.768 0 3
1 86 ASP QB 130 no 75.0 2.5 0.001 0.026 0.026 4 0 no 0.358 0 0
1 87 TYR QB 119 no 100.0 100.0 1.873 1.873 0.000 5 0 no 0.072 0 0
1 88 LEU QB 46 no 100.0 33.0 0.327 0.991 0.665 12 2 no 0.013 0 0
1 90 GLU QB 56 yes 100.0 99.8 1.809 1.813 0.004 11 1 no 0.080 0 0
1 91 LEU QB 61 no 95.0 73.6 0.816 1.109 0.292 11 4 no 0.147 0 0
1 91 LEU QD 4 no 100.0 96.2 14.412 14.982 0.570 29 11 no 0.820 0 7
1 94 ARG QB 73 yes 100.0 93.1 0.212 0.228 0.016 10 5 no 0.000 0 0
1 94 ARG QD 64 no 20.0 10.3 0.037 0.359 0.322 11 7 yes 1.157 1 1
1 94 ARG QG 84 no 70.0 95.4 0.091 0.096 0.004 8 0 no 0.672 0 4
1 95 LYS QB 60 no 100.0 96.4 0.954 0.989 0.035 11 3 no 0.626 0 1
1 95 LYS QD 72 yes 80.0 97.3 0.238 0.244 0.007 10 5 no 0.196 0 0
1 95 LYS QE 74 no 40.0 3.9 0.082 2.101 2.019 10 7 yes 2.073 10 23
1 95 LYS QG 45 no 100.0 99.9 0.774 0.775 0.001 12 2 no 0.068 0 0
1 96 ASP QB 124 no 70.0 87.0 0.700 0.805 0.105 5 1 no 0.295 0 0
1 97 GLN QB 49 no 50.0 50.7 0.150 0.296 0.146 12 3 yes 1.185 1 2
1 97 GLN QE 59 yes 80.0 9.0 0.608 6.733 6.125 11 3 yes 1.558 5 21
1 98 LEU QB 16 no 55.0 44.4 0.162 0.364 0.202 17 4 no 0.736 0 4
1 98 LEU QD 1 no 60.0 15.5 2.036 13.145 11.110 37 16 yes 2.907 65 138
1 99 TRP QB 100 yes 100.0 99.4 1.345 1.353 0.008 7 1 no 0.212 0 0
1 101 ASP QB 90 no 65.0 2.1 0.052 2.443 2.391 8 2 no 0.323 0 0
1 102 TYR QB 97 no 100.0 98.1 0.069 0.071 0.001 7 0 no 0.426 0 0
1 103 LEU QB 52 no 75.0 52.7 0.011 0.020 0.010 12 4 no 0.089 0 0
1 103 LEU QD 10 no 65.0 19.8 1.061 5.344 4.284 23 6 yes 2.230 33 77
1 105 GLU QB 25 yes 100.0 94.1 0.567 0.602 0.035 15 4 no 0.239 0 0
1 105 GLU QG 67 no 40.0 4.9 0.023 0.466 0.444 10 3 no 0.528 0 1
1 106 LEU QB 76 no 100.0 84.4 0.009 0.011 0.002 9 2 no 0.167 0 0
1 106 LEU QD 3 no 80.0 30.7 1.967 6.409 4.443 30 9 yes 3.146 29 41
1 108 SER QB 111 no 75.0 79.2 1.855 2.341 0.486 6 0 yes 1.140 2 11
1 111 LYS QB 78 no 100.0 98.1 1.824 1.860 0.035 9 4 no 0.081 0 0
1 111 LYS QD 96 no 100.0 100.0 0.400 0.400 0.000 7 0 no 0.000 0 0
1 111 LYS QE 69 no 80.0 52.8 0.066 0.125 0.059 10 4 no 0.503 0 1
1 111 LYS QG 36 yes 100.0 98.9 0.689 0.697 0.008 14 6 no 0.257 0 0
1 112 SER QB 22 yes 95.0 98.5 1.658 1.683 0.025 16 8 no 0.482 0 0
1 113 ARG QB 58 no 95.0 90.4 1.280 1.415 0.135 11 3 yes 1.009 1 1
1 113 ARG QD 107 no 55.0 0.6 0.014 2.179 2.165 7 3 yes 1.019 1 2
1 113 ARG QG 48 yes 100.0 49.4 0.174 0.353 0.179 12 3 yes 1.165 1 3
1 114 ASP QB 43 no 100.0 93.6 1.577 1.685 0.108 13 10 no 0.698 0 2
1 115 PRO QB 123 no 100.0 99.9 2.442 2.444 0.002 5 1 no 0.060 0 0
1 115 PRO QD 32 no 100.0 79.1 2.008 2.539 0.531 15 9 no 0.067 0 0
1 115 PRO QG 77 no 100.0 97.8 2.655 2.716 0.061 9 4 no 0.827 0 1
1 116 ASP QB 140 no 50.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 117 GLU QB 37 no 70.0 94.5 0.073 0.077 0.004 14 7 no 0.280 0 0
1 117 GLU QG 144 no 55.0 29.1 0.017 0.060 0.042 2 0 no 0.475 0 0
stop_
save_
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