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 |
|
|
574626 |
2mgs   |
19601 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 9.9
_Stereo_assign_list.Deassign_count 66
_Stereo_assign_list.Deassign_percentage 40.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 272.708
_Stereo_assign_list.Total_e_high_states 537.613
_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 LEU QB 156 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.303 0 0
1 2 ARG QB 120 yes 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
1 2 ARG QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QB 92 no 100.0 17.3 0.267 1.542 1.276 6 0 yes 1.127 20 20
1 4 LEU QB 91 no 100.0 85.3 0.860 1.009 0.149 6 0 no 0.387 0 0
1 4 LEU QD 74 no 100.0 100.0 0.046 0.046 0.000 7 1 no 0.000 0 0
1 5 ARG QB 52 no 100.0 3.3 0.024 0.711 0.687 10 0 yes 0.845 0 20
1 6 CYS QB 22 no 100.0 92.3 1.852 2.006 0.154 18 4 no 0.385 0 0
1 7 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 8 CYS QB 18 no 100.0 21.8 2.774 12.718 9.945 19 4 yes 2.164 60 64
1 9 LEU QD 119 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 10 GLN QB 98 no 100.0 61.5 0.301 0.490 0.188 5 0 no 0.391 0 0
1 10 GLN QG 158 no 100.0 90.8 3.793 4.176 0.383 2 1 yes 0.620 0 20
1 13 GLN QB 68 no 100.0 50.0 0.580 1.161 0.581 8 2 yes 0.640 0 20
1 13 GLN QE 126 yes 100.0 81.4 0.237 0.291 0.054 3 2 no 0.235 0 0
1 14 GLY QA 155 no 100.0 0.0 0.000 0.094 0.094 2 0 no 0.235 0 0
1 15 VAL QG 58 no 100.0 80.9 0.156 0.193 0.037 9 0 no 0.207 0 0
1 16 HIS QB 26 no 100.0 13.5 0.298 2.211 1.913 16 2 yes 1.162 19 20
1 17 PRO QB 90 yes 90.0 18.5 0.449 2.428 1.979 6 0 yes 2.014 11 41
1 17 PRO QD 30 yes 100.0 19.8 0.129 0.649 0.521 13 2 yes 0.775 0 20
1 17 PRO QG 161 no 100.0 100.0 0.380 0.380 0.000 1 0 no 0.000 0 0
1 18 LYS QB 97 no 100.0 97.4 2.537 2.605 0.068 5 0 no 0.262 0 0
1 19 MET QB 10 no 100.0 85.2 18.954 22.234 3.280 22 6 yes 1.421 21 51
1 21 SER QB 38 no 100.0 84.9 4.975 5.859 0.884 12 0 yes 1.259 2 30
1 22 ASN QB 51 no 100.0 4.5 0.108 2.374 2.266 10 0 yes 1.504 16 58
1 23 LEU QB 72 no 80.0 15.6 0.023 0.148 0.125 7 0 no 0.911 0 1
1 23 LEU QD 124 no 100.0 100.0 0.989 0.989 0.000 3 0 no 0.000 0 0
1 24 GLN QB 89 no 100.0 87.4 0.697 0.797 0.100 6 0 no 0.325 0 0
1 24 GLN QG 118 no 100.0 0.0 0.000 0.178 0.178 4 0 no 0.647 0 4
1 25 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 26 PHE QB 154 no 100.0 0.0 0.000 0.441 0.441 2 0 yes 0.763 0 20
1 29 GLY QA 56 no 100.0 31.1 4.366 14.033 9.666 10 10 yes 2.072 40 40
1 30 PRO QB 153 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 30 PRO QD 24 no 100.0 96.0 4.819 5.022 0.202 18 10 no 0.335 0 0
1 30 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QB 8 yes 100.0 26.3 5.314 20.192 14.877 23 6 yes 2.521 77 81
1 32 CYS QB 34 no 100.0 68.6 7.917 11.534 3.618 13 5 yes 0.881 0 20
1 34 LYS QB 50 no 50.0 9.2 0.064 0.700 0.636 10 0 yes 0.628 0 15
1 35 VAL QG 54 no 65.0 47.1 1.347 2.861 1.515 10 1 yes 2.633 19 22
1 36 GLU QB 117 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.094 0 0
1 37 VAL QG 28 no 100.0 95.2 2.662 2.796 0.133 16 4 no 0.138 0 0
1 38 VAL QG 4 no 90.0 79.6 0.865 1.087 0.222 23 3 no 0.880 0 6
1 40 SER QB 116 no 100.0 0.0 0.000 0.103 0.103 4 0 no 0.325 0 0
1 41 LEU QB 40 no 100.0 89.8 0.332 0.370 0.038 12 2 no 0.177 0 0
1 41 LEU QD 12 no 55.0 5.0 0.050 0.983 0.933 22 7 yes 1.268 6 20
1 42 LYS QB 88 no 100.0 0.0 0.000 0.105 0.105 6 0 no 0.329 0 0
1 43 ASN QB 42 no 100.0 0.0 0.000 0.212 0.212 12 4 no 0.330 0 0
1 43 ASN QD 14 no 100.0 22.6 6.945 30.709 23.764 22 16 yes 3.161 96 104
1 44 GLY QA 87 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.187 0 0
1 45 LYS QB 32 no 100.0 61.3 9.561 15.599 6.038 13 3 yes 1.482 20 22
1 45 LYS QG 62 yes 100.0 16.2 2.739 16.879 14.140 9 4 yes 1.278 14 62
1 46 GLU QB 71 no 50.0 3.3 0.055 1.674 1.619 7 0 yes 1.029 7 48
1 48 CYS QB 6 no 100.0 23.1 2.154 9.327 7.172 23 4 yes 1.676 80 80
1 49 LEU QB 94 no 100.0 100.0 0.754 0.754 0.000 6 1 no 0.000 0 0
1 49 LEU QD 20 no 100.0 100.0 1.280 1.280 0.000 18 0 no 0.000 0 0
1 50 ASP QB 16 no 100.0 55.5 2.897 5.218 2.320 21 0 yes 1.237 19 41
1 51 PRO QB 151 no 100.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 51 PRO QD 37 no 65.0 19.1 0.068 0.355 0.287 12 0 yes 0.705 0 11
1 51 PRO QG 122 no 5.0 100.0 0.014 0.014 0.000 4 1 no 0.000 0 0
1 54 PRO QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PHE QB 67 no 100.0 72.9 0.384 0.527 0.143 8 2 no 0.379 0 0
1 55 PHE QD 100 no 100.0 94.6 19.875 21.013 1.138 5 2 yes 1.394 9 18
1 55 PHE QE 149 yes 100.0 100.0 0.559 0.559 0.000 2 0 no 0.000 0 0
1 57 LYS QB 64 no 100.0 95.3 0.413 0.434 0.020 8 0 no 0.407 0 0
1 57 LYS QD 148 no 100.0 0.0 0.000 0.960 0.960 2 0 yes 1.016 1 29
1 57 LYS QG 115 no 0.0 0.0 0.000 0.809 0.809 4 0 yes 0.790 0 40
1 58 LYS QG 114 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.170 0 0
1 59 VAL QG 2 no 75.0 28.7 0.170 0.590 0.420 23 2 yes 1.029 1 11
1 60 ILE QG 147 no 100.0 0.0 0.000 2.225 2.225 2 0 yes 1.156 22 40
1 61 GLN QB 113 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.469 0 0
1 61 GLN QG 60 no 100.0 17.7 1.306 7.382 6.075 9 1 yes 1.568 48 100
1 62 LYS QB 86 no 100.0 100.0 0.602 0.602 0.000 6 0 no 0.000 0 0
1 62 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 112 no 100.0 48.4 0.176 0.363 0.187 4 0 no 0.791 0 6
1 64 LEU QD 44 yes 100.0 56.9 13.257 23.283 10.026 11 1 yes 3.131 51 59
1 65 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 144 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.090 0 0
1 68 ASN QB 49 no 80.0 45.1 0.388 0.860 0.472 10 0 yes 1.005 1 16
1 69 LYS QB 85 no 100.0 100.0 0.104 0.104 0.000 6 0 no 0.000 0 0
1 70 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 LEU QB 142 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.303 0 0
2 2 ARG QB 110 yes 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
2 2 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 GLU QB 84 no 100.0 17.3 0.267 1.546 1.278 6 0 yes 1.128 20 20
2 4 LEU QB 83 no 100.0 85.3 0.861 1.010 0.149 6 0 no 0.387 0 0
2 4 LEU QD 73 no 100.0 100.0 0.046 0.046 0.000 7 1 no 0.000 0 0
2 5 ARG QB 48 no 100.0 3.1 0.022 0.711 0.689 10 0 yes 0.845 0 20
2 6 CYS QB 21 no 100.0 92.3 1.845 1.999 0.154 18 4 no 0.385 0 0
2 7 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 8 CYS QB 17 no 100.0 21.9 2.762 12.637 9.875 19 4 yes 2.163 60 61
2 9 LEU QD 109 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
2 10 GLN QB 96 no 100.0 61.6 0.302 0.490 0.188 5 0 no 0.392 0 0
2 10 GLN QG 157 no 100.0 90.8 3.789 4.172 0.383 2 1 yes 0.621 0 20
2 13 GLN QB 66 no 100.0 49.9 0.580 1.162 0.582 8 2 yes 0.639 0 20
2 13 GLN QE 125 yes 100.0 81.4 0.237 0.291 0.054 3 2 no 0.234 0 0
2 14 GLY QA 141 no 0.0 0.0 0.000 0.095 0.095 2 0 no 0.236 0 0
2 15 VAL QG 57 no 100.0 80.8 0.156 0.193 0.037 9 0 no 0.207 0 0
2 16 HIS QB 25 no 100.0 14.0 0.299 2.139 1.841 16 2 yes 1.186 17 20
2 17 PRO QB 82 yes 90.0 13.4 0.366 2.729 2.363 6 0 yes 2.099 18 45
2 17 PRO QD 29 yes 100.0 22.6 0.172 0.762 0.590 13 2 yes 1.359 1 20
2 17 PRO QG 159 no 100.0 100.0 0.378 0.378 0.000 1 0 no 0.000 0 0
2 18 LYS QB 95 no 100.0 97.4 2.539 2.607 0.068 5 0 no 0.263 0 0
2 19 MET QB 9 no 100.0 84.7 19.113 22.557 3.444 22 6 yes 1.438 25 58
2 21 SER QB 36 no 100.0 81.1 4.876 6.013 1.137 12 0 yes 1.299 6 33
2 22 ASN QB 47 no 100.0 4.6 0.107 2.334 2.228 10 0 yes 1.456 16 59
2 23 LEU QB 70 no 85.0 28.6 0.050 0.176 0.126 7 0 no 0.855 0 3
2 23 LEU QD 123 no 100.0 100.0 1.215 1.215 0.000 3 0 no 0.000 0 0
2 24 GLN QB 81 no 100.0 86.4 0.645 0.746 0.101 6 0 no 0.327 0 0
2 24 GLN QG 108 no 0.0 0.0 0.000 0.181 0.181 4 0 no 0.659 0 4
2 25 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 26 PHE QB 140 no 100.0 0.0 0.000 0.449 0.449 2 0 yes 0.813 0 20
2 29 GLY QA 55 no 100.0 31.5 4.367 13.875 9.508 10 10 yes 2.036 40 40
2 30 PRO QB 139 no 100.0 100.0 0.043 0.043 0.000 2 0 no 0.000 0 0
2 30 PRO QD 23 no 100.0 96.1 4.871 5.070 0.200 18 10 no 0.317 0 0
2 30 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 GLN QB 7 yes 100.0 26.5 5.356 20.177 14.821 23 6 yes 2.397 76 80
2 32 CYS QB 33 no 100.0 68.4 7.834 11.449 3.615 13 5 yes 0.850 0 20
2 34 LYS QB 46 no 35.0 0.7 0.005 0.669 0.664 10 0 yes 0.584 0 17
2 35 VAL QG 53 no 65.0 26.1 0.577 2.213 1.636 10 1 yes 1.972 16 22
2 36 GLU QB 107 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.098 0 0
2 37 VAL QG 27 no 100.0 97.5 2.686 2.754 0.068 16 4 no 0.111 0 0
2 38 VAL QG 3 no 95.0 79.6 0.843 1.060 0.216 23 3 no 0.826 0 8
2 40 SER QB 106 no 100.0 0.0 0.000 0.102 0.102 4 0 no 0.325 0 0
2 41 LEU QB 39 no 100.0 88.7 0.334 0.376 0.043 12 2 no 0.168 0 0
2 41 LEU QD 11 no 35.0 1.4 0.014 0.940 0.926 22 7 yes 1.275 5 19
2 42 LYS QB 80 no 100.0 0.0 0.000 0.104 0.104 6 0 no 0.327 0 0
2 43 ASN QB 41 no 100.0 0.0 0.000 0.217 0.217 12 4 no 0.329 0 0
2 43 ASN QD 13 no 100.0 22.4 6.952 30.981 24.028 22 16 yes 3.119 95 103
2 44 GLY QA 79 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.187 0 0
2 45 LYS QB 31 no 100.0 61.8 9.591 15.525 5.934 13 3 yes 1.477 20 22
2 45 LYS QG 61 yes 100.0 16.7 2.883 17.266 14.383 9 4 yes 1.418 19 61
2 46 GLU QB 69 no 50.0 6.2 0.103 1.667 1.564 7 0 yes 1.051 7 47
2 48 CYS QB 5 no 100.0 23.1 2.157 9.330 7.173 23 4 yes 1.677 80 80
2 49 LEU QB 93 no 100.0 100.0 0.754 0.754 0.000 6 1 no 0.000 0 0
2 49 LEU QD 19 no 100.0 100.0 1.282 1.282 0.000 18 0 no 0.063 0 0
2 50 ASP QB 15 no 100.0 54.9 2.790 5.086 2.295 21 0 yes 1.301 21 40
2 51 PRO QB 137 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.000 0 0
2 51 PRO QD 35 no 70.0 23.8 0.090 0.379 0.289 12 0 yes 0.683 0 13
2 51 PRO QG 121 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 54 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 PHE QB 65 no 100.0 72.7 0.383 0.527 0.144 8 2 no 0.401 0 0
2 55 PHE QD 99 no 100.0 94.4 20.008 21.190 1.182 5 2 yes 1.579 9 18
2 55 PHE QE 135 yes 100.0 100.0 0.530 0.530 0.000 2 0 no 0.000 0 0
2 57 LYS QB 63 no 100.0 95.1 0.415 0.436 0.021 8 0 no 0.396 0 0
2 57 LYS QD 134 no 0.0 0.0 0.000 1.033 1.033 2 0 yes 1.012 1 29
2 57 LYS QG 105 no 0.0 0.0 0.000 0.806 0.806 4 0 yes 0.767 0 40
2 58 LYS QG 104 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.139 0 0
2 59 VAL QG 1 no 75.0 32.8 0.228 0.695 0.468 23 2 yes 1.238 1 14
2 60 ILE QG 133 no 100.0 0.0 0.000 2.228 2.228 2 0 yes 1.190 27 40
2 61 GLN QB 103 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.273 0 0
2 61 GLN QG 59 no 95.0 15.8 1.183 7.464 6.281 9 1 yes 1.518 50 100
2 62 LYS QB 78 no 100.0 100.0 0.598 0.598 0.000 6 0 no 0.000 0 0
2 62 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 LEU QB 102 no 100.0 54.6 0.181 0.331 0.150 4 0 no 0.770 0 5
2 64 LEU QD 43 yes 100.0 57.2 14.212 24.860 10.648 11 1 yes 4.087 46 60
2 65 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 GLY QA 130 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
2 68 ASN QB 45 no 90.0 46.1 0.369 0.800 0.431 10 0 yes 1.248 1 10
2 69 LYS QB 77 no 100.0 100.0 0.104 0.104 0.000 6 0 no 0.000 0 0
2 70 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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