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 |
|
|
574027 |
2ml5   |
19806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ml5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 22.0
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 25.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 117.765
_Stereo_assign_list.Total_e_high_states 360.483
_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 SER QB 153 no 65.0 43.5 0.398 0.916 0.517 2 0 yes 1.596 5 20
1 5 LEU QB 132 no 85.0 80.1 0.147 0.183 0.037 4 2 no 0.505 0 1
1 5 LEU QD 143 no 75.0 20.3 0.013 0.062 0.049 3 2 no 0.545 0 3
1 9 ASP QB 115 no 40.0 32.2 0.020 0.062 0.042 5 0 no 0.587 0 1
1 10 GLY QA 108 no 20.0 16.5 0.010 0.058 0.049 6 4 no 0.067 0 0
1 11 GLU QB 19 no 100.0 97.3 1.491 1.533 0.042 14 3 no 0.118 0 0
1 12 ASP QB 24 no 100.0 99.5 1.936 1.946 0.009 13 4 no 0.112 0 0
1 14 LYS QG 140 no 55.0 33.2 0.042 0.127 0.085 3 0 no 0.587 0 4
1 15 SER QB 75 no 80.0 70.6 0.048 0.069 0.020 8 6 no 0.206 0 0
1 16 PHE QB 81 no 100.0 99.9 0.432 0.432 0.001 7 0 no 0.099 0 0
1 17 LEU QB 30 yes 100.0 99.8 1.852 1.856 0.005 12 2 no 0.099 0 0
1 17 LEU QD 8 yes 95.0 92.6 2.785 3.007 0.221 23 2 yes 1.093 3 4
1 18 ASP QB 139 no 45.0 71.3 0.139 0.194 0.056 3 0 no 0.703 0 1
1 19 LYS QB 80 no 100.0 99.6 1.450 1.457 0.006 7 0 no 0.091 0 0
1 19 LYS QG 64 yes 85.0 67.6 0.510 0.755 0.245 8 0 yes 1.208 2 5
1 22 SER QB 138 no 35.0 82.8 0.814 0.983 0.170 3 0 yes 1.823 7 7
1 26 PHE QB 46 no 80.0 96.2 1.255 1.304 0.049 10 0 no 0.672 0 1
1 27 GLN QB 37 no 85.0 87.1 1.701 1.954 0.253 12 5 yes 1.070 1 2
1 27 GLN QE 16 no 100.0 98.0 2.326 2.373 0.047 16 7 no 0.453 0 0
1 31 VAL QG 10 no 60.0 57.4 6.663 11.599 4.936 23 5 yes 2.115 27 65
1 32 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LYS QD 130 no 90.0 82.4 0.640 0.777 0.137 4 1 no 0.236 0 0
1 32 LYS QE 141 no 65.0 32.5 0.186 0.573 0.386 3 1 yes 1.531 3 11
1 32 LYS QG 26 yes 100.0 82.0 0.540 0.659 0.118 13 6 no 0.743 0 1
1 34 PRO QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 4 no 95.0 77.2 9.127 11.822 2.695 28 10 yes 2.236 19 31
1 36 LYS QB 114 no 80.0 88.1 0.035 0.040 0.005 5 0 no 0.246 0 0
1 36 LYS QG 85 yes 75.0 88.5 2.126 2.401 0.275 7 1 yes 1.080 1 4
1 38 PRO QB 126 no 95.0 99.9 0.558 0.559 0.001 4 0 no 0.078 0 0
1 38 PRO QD 151 no 100.0 97.9 0.000 0.000 0.000 2 0 no 0.059 0 0
1 38 PRO QG 136 no 95.0 74.4 0.011 0.015 0.004 3 0 no 0.323 0 0
1 39 ILE QG 113 no 40.0 59.1 0.166 0.280 0.114 5 0 yes 1.506 1 1
1 41 LEU QB 105 no 45.0 93.2 0.102 0.109 0.007 6 3 no 0.251 0 0
1 41 LEU QD 13 no 50.0 48.4 2.742 5.664 2.922 20 7 yes 2.439 44 59
1 42 LEU QB 84 yes 100.0 79.2 1.592 2.011 0.418 7 1 no 0.181 0 0
1 45 ASP QB 45 yes 100.0 96.7 0.255 0.264 0.009 10 0 no 0.101 0 0
1 46 GLY QA 100 yes 90.0 98.5 0.703 0.713 0.010 6 1 no 0.163 0 0
1 47 GLU QB 83 no 55.0 53.0 0.054 0.102 0.048 7 1 no 0.370 0 0
1 47 GLU QG 99 no 40.0 53.2 0.037 0.069 0.032 6 1 no 0.326 0 0
1 49 GLU QB 69 no 100.0 97.9 0.452 0.462 0.010 8 1 no 0.130 0 0
1 49 GLU QG 29 no 90.0 98.2 0.888 0.905 0.016 12 1 no 0.436 0 0
1 50 LYS QB 79 no 100.0 99.7 0.830 0.832 0.002 7 0 no 0.084 0 0
1 50 LYS QG 39 yes 100.0 99.7 3.660 3.671 0.011 11 0 no 0.108 0 0
1 52 PHE QB 104 no 100.0 99.6 0.457 0.459 0.002 6 3 no 0.069 0 0
1 53 PRO QB 112 no 100.0 99.9 3.828 3.833 0.004 5 0 no 0.084 0 0
1 53 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 53 PRO QG 150 no 100.0 99.6 0.067 0.068 0.000 2 0 no 0.787 0 2
1 54 PHE QB 22 yes 75.0 58.2 0.324 0.557 0.233 13 2 no 0.981 0 6
1 56 LYS QB 125 no 75.0 46.4 0.009 0.020 0.011 4 0 no 0.183 0 0
1 57 GLU QB 117 no 65.0 64.7 1.886 2.916 1.030 5 1 yes 1.731 8 12
1 58 LYS QB 128 no 60.0 87.8 0.403 0.458 0.056 4 1 yes 1.105 6 9
1 58 LYS QD 157 no 65.0 76.9 0.226 0.294 0.068 2 1 no 0.147 0 0
1 58 LYS QG 156 no 45.0 42.6 0.684 1.607 0.922 2 1 yes 1.206 4 5
1 59 TRP QB 135 no 45.0 100.0 0.042 0.042 0.000 3 0 no 0.007 0 0
1 60 PRO QB 164 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.082 0 0
1 60 PRO QG 88 no 85.0 98.7 1.135 1.149 0.015 7 3 no 0.296 0 0
1 61 LEU QB 102 no 25.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 LEU QD 1 no 65.0 53.4 13.737 25.708 11.971 40 11 yes 2.476 74 119
1 62 LEU QB 116 no 90.0 95.9 0.043 0.045 0.002 5 1 no 0.335 0 0
1 62 LEU QD 73 no 55.0 1.0 0.019 1.900 1.882 8 4 yes 1.034 1 10
1 63 ASP QB 78 no 50.0 34.9 0.146 0.419 0.273 7 0 yes 1.073 2 8
1 64 SER QB 63 no 65.0 83.4 0.413 0.496 0.082 8 0 yes 1.043 3 15
1 68 LYS QB 149 no 75.0 59.9 0.244 0.408 0.164 2 0 no 0.863 0 5
1 68 LYS QG 111 no 75.0 96.6 0.181 0.187 0.006 5 0 no 0.273 0 0
1 69 GLU QG 18 no 90.0 87.9 2.661 3.029 0.367 14 1 yes 1.530 3 5
1 70 GLU QB 98 no 60.0 44.9 0.258 0.574 0.316 6 1 no 0.717 0 8
1 70 GLU QG 57 no 70.0 78.8 1.400 1.777 0.377 9 2 yes 1.454 5 16
1 71 ARG QB 97 no 55.0 84.0 0.160 0.190 0.030 6 1 no 0.444 0 0
1 71 ARG QD 163 no 70.0 99.9 0.283 0.283 0.000 1 0 no 0.055 0 0
1 71 ARG QG 96 no 95.0 95.5 0.691 0.724 0.033 6 1 no 0.345 0 0
1 72 ILE QG 35 no 80.0 53.6 1.438 2.683 1.244 12 4 yes 1.746 10 17
1 74 GLN QB 58 no 100.0 55.0 0.263 0.478 0.215 9 3 no 0.445 0 0
1 74 GLN QE 25 yes 85.0 97.8 0.546 0.558 0.012 13 6 no 0.342 0 0
1 74 GLN QG 23 yes 100.0 65.1 0.314 0.482 0.168 13 4 no 0.481 0 0
1 76 GLU QB 124 no 70.0 62.1 0.298 0.480 0.182 4 0 no 0.900 0 5
1 77 GLY QA 162 no 100.0 100.0 0.067 0.067 0.000 1 0 no 0.763 0 2
1 79 ILE QG 20 no 100.0 99.8 0.656 0.657 0.001 13 0 no 0.076 0 0
1 80 TYR QB 21 no 100.0 99.7 1.856 1.862 0.006 13 2 no 0.089 0 0
1 81 VAL QG 11 no 60.0 46.7 6.492 13.904 7.412 23 7 yes 3.574 84 134
1 83 LYS QB 107 no 50.0 0.2 0.002 0.657 0.655 6 4 no 0.731 0 1
1 83 LYS QE 90 no 55.0 25.5 0.708 2.776 2.068 7 6 yes 1.877 9 27
1 83 LYS QG 122 no 45.0 4.7 0.213 4.552 4.338 5 4 yes 1.460 1 14
1 84 PHE QB 94 no 90.0 93.7 0.040 0.043 0.003 6 0 no 0.499 0 0
1 86 LEU QB 103 yes 100.0 99.5 0.775 0.779 0.004 6 3 no 0.118 0 0
1 86 LEU QD 12 no 70.0 61.8 6.951 11.242 4.291 22 9 yes 2.466 81 129
1 88 GLU QG 36 no 100.0 78.9 1.136 1.440 0.304 12 5 no 0.247 0 0
1 89 PRO QB 134 no 100.0 99.4 0.892 0.897 0.006 3 0 no 0.095 0 0
1 89 PRO QD 155 yes 85.0 96.7 0.196 0.203 0.007 2 1 no 0.247 0 0
1 89 PRO QG 148 no 85.0 90.6 0.033 0.037 0.003 2 0 no 0.314 0 0
1 91 HIS QB 87 no 100.0 13.9 0.617 4.424 3.808 7 2 no 0.058 0 0
1 92 LYS QB 147 no 80.0 68.9 0.467 0.677 0.210 2 0 yes 1.210 2 4
1 95 GLU QB 68 no 65.0 2.3 0.023 0.987 0.964 8 1 yes 1.244 10 19
1 95 GLU QG 62 no 60.0 86.4 0.046 0.053 0.007 8 0 no 0.313 0 0
1 97 GLY QA 77 no 100.0 99.9 1.430 1.432 0.001 7 0 no 0.096 0 0
1 98 TYR QB 34 yes 100.0 97.3 0.143 0.147 0.004 12 4 no 0.249 0 0
1 99 GLU QB 70 no 75.0 10.6 0.324 3.062 2.739 8 2 no 0.064 0 0
1 100 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 SER QB 50 no 90.0 88.4 2.493 2.821 0.328 10 5 no 0.936 0 10
1 102 GLU QB 101 no 55.0 5.9 0.055 0.925 0.871 6 2 no 0.999 0 27
1 102 GLU QG 131 no 70.0 54.9 0.163 0.296 0.134 4 2 no 0.840 0 4
1 103 VAL QG 9 yes 100.0 97.1 9.983 10.280 0.297 23 3 yes 1.312 2 5
1 104 ASP QB 82 no 90.0 97.7 0.375 0.384 0.009 7 1 no 0.084 0 0
1 105 LEU QB 127 no 30.0 100.0 0.011 0.011 0.000 4 1 no 0.000 0 0
1 105 LEU QD 15 no 70.0 49.8 7.954 15.957 8.003 16 2 yes 2.441 47 54
1 107 VAL QG 14 no 70.0 53.0 3.205 6.053 2.847 18 4 yes 2.470 12 30
1 108 GLU QB 120 no 95.0 73.3 0.094 0.128 0.034 5 2 no 0.683 0 1
1 109 PHE QB 123 no 100.0 99.8 0.734 0.735 0.001 4 0 no 0.075 0 0
1 110 GLU QB 61 yes 100.0 99.3 1.476 1.486 0.010 9 5 no 0.087 0 0
1 110 GLU QG 67 yes 90.0 85.4 0.125 0.147 0.021 8 1 no 0.141 0 0
1 111 LEU QB 33 no 100.0 99.4 0.688 0.693 0.004 12 3 no 0.102 0 0
1 111 LEU QD 2 no 60.0 43.1 3.585 8.312 4.727 38 11 yes 2.202 64 128
1 112 GLN QE 38 no 70.0 3.0 0.013 0.432 0.419 12 10 yes 1.339 1 3
1 112 GLN QG 48 yes 90.0 34.1 1.355 3.978 2.623 10 3 no 0.137 0 0
1 114 ASP QB 133 no 55.0 89.9 0.011 0.012 0.001 3 0 no 0.381 0 0
1 115 GLY QA 121 yes 100.0 99.2 0.709 0.714 0.005 5 3 no 0.266 0 0
1 118 TYR QB 72 yes 100.0 97.9 2.658 2.714 0.056 8 4 no 0.089 0 0
1 119 VAL QG 6 no 85.0 88.1 17.671 20.063 2.392 25 7 yes 2.184 11 30
1 120 VAL QG 7 no 95.0 88.2 13.599 15.418 1.820 24 13 yes 1.311 6 12
1 121 ASP QB 17 no 95.0 80.7 3.831 4.749 0.918 16 8 yes 1.350 1 2
1 122 CYS QB 74 yes 85.0 59.3 0.716 1.208 0.492 8 5 yes 1.246 1 3
1 123 TYR QB 93 no 80.0 10.3 0.001 0.008 0.007 6 0 no 0.295 0 0
1 125 GLY QA 146 no 15.0 15.7 0.008 0.054 0.045 2 0 no 0.606 0 3
1 126 TRP QB 76 no 100.0 99.8 3.503 3.509 0.006 7 0 no 0.089 0 0
1 128 GLY QA 110 no 85.0 97.5 0.333 0.341 0.009 5 0 no 0.266 0 0
1 129 TYR QB 145 no 100.0 98.0 0.232 0.237 0.005 2 0 no 0.091 0 0
1 130 ASP QB 154 yes 90.0 97.4 1.326 1.361 0.036 2 1 no 0.640 0 2
1 131 LEU QB 60 no 85.0 71.7 3.631 5.065 1.433 9 4 no 0.641 0 4
1 131 LEU QD 51 no 55.0 14.9 1.009 6.761 5.753 10 8 yes 2.588 43 68
1 132 PRO QB 109 yes 100.0 99.8 1.531 1.534 0.003 5 0 no 0.074 0 0
1 132 PRO QD 89 no 95.0 21.3 0.675 3.165 2.490 7 4 no 0.641 0 2
1 132 PRO QG 158 no 60.0 6.8 0.091 1.341 1.250 2 2 no 0.060 0 0
1 133 ILE QG 32 no 45.0 1.2 0.048 3.907 3.858 12 3 no 0.102 0 0
1 134 GLY QA 142 no 100.0 99.7 2.156 2.163 0.008 3 2 no 0.276 0 0
1 135 GLU QB 106 yes 90.0 14.4 0.252 1.754 1.501 6 4 no 0.652 0 3
1 135 GLU QG 119 no 45.0 30.6 0.565 1.844 1.279 5 2 no 0.652 0 4
1 136 LEU QB 59 yes 85.0 95.5 0.275 0.288 0.013 9 4 no 0.276 0 0
1 136 LEU QD 5 no 55.0 31.6 3.914 12.369 8.456 27 9 yes 2.415 60 84
1 137 LYS QG 54 no 55.0 22.2 0.012 0.056 0.044 9 0 no 0.379 0 0
1 138 GLN QB 86 no 85.0 79.0 0.030 0.038 0.008 7 2 no 0.472 0 0
1 138 GLN QE 44 yes 100.0 66.3 0.159 0.240 0.081 11 5 no 0.193 0 0
1 138 GLN QG 28 yes 85.0 65.9 0.338 0.513 0.175 13 9 no 0.193 0 0
1 140 ILE QG 66 yes 90.0 54.9 1.456 2.653 1.196 8 1 yes 1.306 3 5
1 141 GLN QE 71 yes 100.0 96.9 0.135 0.139 0.004 8 4 no 0.101 0 0
1 141 GLN QG 42 no 95.0 85.0 1.081 1.271 0.190 11 4 no 0.664 0 2
1 142 ASN QB 43 yes 95.0 94.4 2.087 2.211 0.124 11 5 no 0.985 0 3
1 142 ASN QD 27 yes 95.0 86.5 1.706 1.972 0.265 13 9 yes 1.221 1 1
1 143 VAL QG 3 no 100.0 99.9 25.701 25.722 0.021 35 6 no 0.296 0 0
1 144 LYS QB 92 no 95.0 97.9 3.076 3.141 0.065 6 0 no 0.869 0 2
1 144 LYS QG 47 no 100.0 97.2 0.337 0.347 0.010 10 1 no 0.355 0 0
1 145 GLU QB 118 no 90.0 95.5 3.041 3.185 0.144 5 2 no 0.985 0 5
1 145 GLU QG 95 no 100.0 96.7 0.275 0.285 0.009 6 1 no 0.204 0 0
1 146 GLU QB 49 no 100.0 84.8 0.674 0.795 0.121 10 4 no 0.138 0 0
1 146 GLU QG 40 no 55.0 85.4 0.606 0.710 0.104 11 3 no 0.518 0 1
1 147 ASN QB 31 yes 85.0 61.0 0.735 1.206 0.470 12 3 yes 1.253 3 9
1 147 ASN QD 41 no 85.0 94.4 0.816 0.864 0.048 11 4 no 0.507 0 1
1 150 PHE QB 55 yes 100.0 92.7 0.908 0.979 0.071 9 1 no 0.066 0 0
1 151 LYS QE 56 no 55.0 45.6 1.363 2.986 1.623 9 2 yes 1.740 16 38
1 151 LYS QG 65 yes 80.0 49.3 0.226 0.458 0.232 8 1 no 0.395 0 0
1 152 GLU QB 53 no 100.0 99.7 1.645 1.650 0.005 9 0 no 0.089 0 0
1 152 GLU QG 144 no 75.0 89.1 0.158 0.177 0.019 2 0 no 0.573 0 1
1 153 ILE QG 52 yes 100.0 99.6 0.222 0.223 0.001 9 0 no 0.066 0 0
1 154 HIS QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 155 PRO QB 159 no 25.0 72.7 0.011 0.015 0.004 1 0 no 0.196 0 0
1 155 PRO QD 91 no 100.0 99.4 0.906 0.911 0.006 6 0 no 0.087 0 0
stop_
save_
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