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 |
|
|
646620 |
6rk3   |
27503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rk3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 20.9
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 26.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 183.012
_Stereo_assign_list.Total_e_high_states 423.065
_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 4 VAL QG 2 no 100.0 94.0 8.411 8.947 0.536 44 6 yes 0.667 0 7
1 5 ASN QB 97 no 80.0 85.7 0.302 0.353 0.050 9 4 no 0.507 0 1
1 6 ASP QB 62 no 20.0 100.0 0.004 0.004 0.000 13 1 no 0.000 0 0
1 7 PHE QB 16 yes 100.0 100.0 0.526 0.526 0.000 25 11 no 0.000 0 0
1 10 GLY QA 87 no 100.0 100.0 0.174 0.174 0.000 10 0 no 0.000 0 0
1 11 LEU QB 12 yes 80.0 47.7 0.211 0.443 0.232 25 6 no 0.671 0 1
1 14 SER QB 4 no 100.0 99.8 0.316 0.316 0.001 32 0 no 0.052 0 0
1 16 ASP QB 92 no 80.0 56.1 0.022 0.039 0.017 9 0 no 0.313 0 0
1 17 ASN QB 37 no 70.0 12.3 0.007 0.058 0.051 18 0 no 0.752 0 1
1 20 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
1 21 LYS QB 21 no 30.0 100.0 0.001 0.001 0.000 22 1 no 0.000 0 0
1 22 VAL QG 1 no 100.0 55.5 1.795 3.232 1.437 70 14 yes 1.157 1 13
1 23 ILE QG 26 no 60.0 34.2 0.775 2.266 1.491 21 2 yes 1.634 6 12
1 24 ASP QB 81 no 90.0 94.2 0.020 0.021 0.001 11 2 no 0.468 0 0
1 25 PHE QB 6 no 100.0 100.0 1.485 1.486 0.001 28 10 no 0.078 0 0
1 26 GLN QB 78 no 80.0 17.3 0.041 0.236 0.195 11 1 no 0.586 0 2
1 27 HIS QB 93 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.039 0 0
1 28 VAL QG 18 no 100.0 100.0 14.608 14.615 0.007 23 4 no 0.131 0 0
1 34 SER QB 112 no 60.0 42.4 0.034 0.080 0.046 7 0 no 0.554 0 1
1 36 PHE QB 22 no 20.0 3.1 0.048 1.532 1.484 22 2 yes 1.600 9 10
1 37 VAL QG 15 no 100.0 62.4 1.806 2.894 1.088 25 8 yes 1.073 2 10
1 38 ARG QB 27 no 100.0 94.4 3.843 4.069 0.226 21 3 yes 0.650 0 5
1 39 SER QB 33 no 80.0 100.0 0.289 0.289 0.000 20 7 no 0.020 0 0
1 40 LYS QB 53 no 60.0 94.5 0.556 0.588 0.032 15 2 yes 1.116 2 6
1 41 LEU QB 25 no 100.0 100.0 2.005 2.005 0.000 22 4 no 0.030 0 0
1 41 LEU QD 58 no 100.0 99.9 1.392 1.394 0.002 14 4 no 0.139 0 0
1 42 ARG QB 64 no 60.0 97.0 0.722 0.744 0.022 13 2 yes 1.117 1 3
1 43 ASN QB 34 no 100.0 100.0 0.164 0.164 0.000 19 1 no 0.000 0 0
1 44 LEU QB 52 no 100.0 62.6 1.840 2.941 1.102 15 1 yes 1.279 6 10
1 44 LEU QD 117 no 80.0 99.3 0.732 0.736 0.005 7 2 no 0.219 0 0
1 45 ARG QB 70 no 10.0 100.0 0.002 0.002 0.000 12 1 no 0.000 0 0
1 47 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 50 GLN QB 127 yes 100.0 100.0 0.104 0.104 0.000 5 0 no 0.000 0 0
1 51 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 52 LYS QD 139 no 60.0 66.6 0.053 0.080 0.027 1 0 no 0.895 0 1
1 54 PHE QB 42 no 100.0 100.0 0.730 0.730 0.000 17 4 yes 1.062 1 10
1 55 ARG QB 123 no 100.0 100.0 0.026 0.026 0.000 6 0 no 0.465 0 0
1 62 PRO QB 86 yes 100.0 96.5 0.320 0.331 0.011 10 0 no 0.339 0 0
1 67 ASN QB 133 yes 100.0 100.0 0.112 0.112 0.000 4 1 no 0.000 0 0
1 68 ARG QB 100 no 100.0 100.0 0.455 0.455 0.000 8 0 no 0.000 0 0
1 68 ARG QG 132 yes 100.0 100.0 0.385 0.385 0.000 4 0 no 0.000 0 0
1 69 ARG QB 115 no 100.0 75.8 0.418 0.552 0.134 7 1 no 0.910 0 2
1 70 MET QB 5 no 100.0 97.3 0.521 0.535 0.014 28 5 no 0.147 0 0
1 71 GLN QB 63 no 100.0 93.9 4.279 4.559 0.280 13 2 no 0.725 0 4
1 71 GLN QG 29 yes 100.0 91.6 2.951 3.223 0.271 20 4 no 0.847 0 4
1 72 TYR QB 35 no 90.0 81.1 0.060 0.074 0.014 19 6 no 0.362 0 0
1 73 LEU QB 118 no 100.0 100.0 0.015 0.015 0.000 7 4 no 0.000 0 0
1 73 LEU QD 49 no 80.0 63.1 0.202 0.320 0.118 16 9 no 0.685 0 3
1 74 TYR QB 30 no 90.0 93.2 1.921 2.060 0.139 20 5 no 0.685 0 3
1 76 ASP QB 43 yes 80.0 4.3 2.147 50.178 48.031 17 5 yes 4.781 70 75
1 77 GLY QA 126 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.045 0 0
1 78 ASP QB 74 no 100.0 71.1 0.026 0.037 0.011 12 2 no 0.369 0 0
1 79 ASN QB 61 no 60.0 33.6 1.637 4.867 3.230 13 1 yes 1.724 9 15
1 80 HIS QB 9 yes 100.0 27.1 5.985 22.088 16.103 27 9 yes 3.196 30 32
1 81 VAL QG 8 yes 100.0 66.5 73.008 109.789 36.782 27 8 yes 3.369 76 82
1 82 PHE QB 39 no 90.0 30.8 0.005 0.015 0.010 18 4 no 0.132 0 0
1 83 MET QB 84 no 70.0 86.2 1.232 1.430 0.197 11 5 no 0.725 0 4
1 84 ASP QB 24 no 100.0 100.0 0.125 0.125 0.000 22 4 no 0.000 0 0
1 85 ASN QB 60 no 100.0 66.7 0.276 0.414 0.138 13 1 no 0.471 0 0
1 86 GLU QB 99 no 70.0 59.2 1.437 2.428 0.991 8 0 yes 1.597 12 15
1 87 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.000 0 0
1 89 GLU QB 46 no 90.0 92.3 0.001 0.001 0.000 16 2 no 0.121 0 0
1 89 GLU QG 137 no 10.0 87.7 0.008 0.009 0.001 3 0 no 0.105 0 0
1 90 GLN QB 121 no 50.0 11.4 0.003 0.030 0.027 6 0 no 0.340 0 0
1 92 GLU QB 94 yes 100.0 93.1 2.039 2.191 0.152 9 2 no 0.451 0 0
1 92 GLU QG 120 yes 100.0 100.0 0.167 0.167 0.000 6 0 no 0.000 0 0
1 93 LEU QB 3 yes 100.0 97.8 0.484 0.495 0.011 34 11 no 0.268 0 0
1 93 LEU QD 89 yes 90.0 96.6 0.152 0.157 0.005 10 5 no 0.231 0 0
1 94 SER QB 73 no 40.0 69.3 0.418 0.602 0.185 12 2 no 0.528 0 1
1 95 SER QB 82 no 60.0 24.1 0.191 0.792 0.601 11 3 no 0.848 0 4
1 96 ASP QB 104 no 50.0 70.7 0.626 0.886 0.259 8 1 yes 1.360 4 8
1 97 TYR QB 95 no 100.0 100.0 0.012 0.012 0.000 9 3 no 0.000 0 0
1 98 LEU QB 80 no 100.0 99.5 0.592 0.595 0.003 11 2 no 0.104 0 0
1 98 LEU QD 36 no 60.0 14.3 1.634 11.426 9.792 19 8 yes 3.288 21 31
1 99 LYS QB 98 yes 90.0 93.5 0.336 0.360 0.023 8 0 no 0.484 0 0
1 99 LYS QG 124 yes 90.0 79.3 0.591 0.745 0.154 6 1 no 0.597 0 1
1 100 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 101 GLU QB 40 yes 100.0 99.7 0.660 0.662 0.002 17 3 no 0.099 0 0
1 102 LEU QB 96 no 50.0 1.9 0.122 6.277 6.156 9 4 yes 2.261 13 30
1 102 LEU QD 103 no 100.0 94.3 1.088 1.153 0.066 8 1 no 0.434 0 0
1 103 ASN QB 116 yes 80.0 49.1 0.875 1.782 0.907 7 2 yes 1.267 3 6
1 104 TYR QB 65 yes 100.0 100.0 0.449 0.449 0.000 13 6 no 0.000 0 0
1 105 LEU QB 48 yes 100.0 73.6 15.719 21.352 5.633 16 5 yes 2.898 16 21
1 105 LEU QD 54 no 80.0 14.5 0.972 6.715 5.744 15 7 yes 2.220 6 8
1 106 LYS QB 114 no 40.0 100.0 0.031 0.031 0.000 7 1 no 0.000 0 0
1 107 GLU QB 79 no 60.0 13.2 2.748 20.880 18.133 11 2 yes 4.856 20 21
1 108 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 109 MET QB 19 no 90.0 27.0 0.004 0.013 0.010 23 8 no 0.362 0 0
1 109 MET QG 77 yes 80.0 98.4 0.190 0.193 0.003 12 5 no 0.106 0 0
1 110 GLU QB 110 no 40.0 4.9 0.032 0.644 0.612 7 0 yes 1.408 2 6
1 112 GLN QB 102 yes 90.0 84.6 0.623 0.737 0.114 8 1 no 0.098 0 0
1 114 GLN QB 47 no 70.0 71.9 0.266 0.371 0.104 16 5 yes 0.884 0 7
1 116 TYR QB 108 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.045 0 0
1 118 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLU QB 72 yes 100.0 100.0 0.792 0.792 0.000 12 2 no 0.045 0 0
1 122 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 23 9 no 0.000 0 0
1 123 VAL QG 32 no 100.0 84.1 5.247 6.243 0.995 20 7 yes 1.032 3 10
1 124 GLU QB 55 no 90.0 97.9 0.101 0.103 0.002 14 0 no 0.115 0 0
1 125 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 126 PRO QB 130 no 20.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 127 LYS QB 91 yes 100.0 88.4 3.015 3.410 0.395 9 0 yes 1.172 2 5
1 129 VAL QG 7 yes 100.0 97.0 9.492 9.783 0.290 27 6 no 0.596 0 1
1 130 GLU QB 50 no 40.0 47.1 0.166 0.352 0.186 15 0 yes 1.086 1 4
1 130 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 131 LEU QB 38 yes 100.0 99.2 0.126 0.127 0.001 18 4 no 0.081 0 0
1 131 LEU QD 75 no 100.0 99.8 2.089 2.095 0.005 12 3 no 0.220 0 0
1 133 VAL QG 10 no 100.0 28.7 1.839 6.405 4.566 26 1 yes 1.640 20 33
1 137 GLU QB 90 no 100.0 88.2 0.301 0.341 0.040 9 0 no 0.478 0 0
1 137 GLU QG 135 no 50.0 68.1 0.404 0.593 0.189 3 0 yes 1.321 1 1
1 150 LYS QB 88 no 50.0 44.5 2.735 6.150 3.415 10 3 yes 1.009 1 2
1 151 SER QB 125 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.025 0 0
1 154 VAL QG 57 no 100.0 95.7 3.162 3.303 0.140 14 4 no 0.004 0 0
1 155 GLU QB 69 yes 100.0 100.0 0.700 0.700 0.000 12 1 no 0.000 0 0
1 155 GLU QG 28 no 90.0 99.6 0.027 0.027 0.000 20 3 no 0.000 0 0
1 157 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 158 TYR QB 44 no 100.0 79.7 7.776 9.759 1.983 17 6 yes 1.521 3 6
1 160 LEU QB 107 no 80.0 91.3 0.014 0.015 0.001 8 2 no 0.205 0 0
1 160 LEU QD 31 no 70.0 80.3 3.958 4.928 0.971 20 6 yes 1.134 3 12
1 161 ASN QB 67 no 50.0 91.2 0.011 0.012 0.001 12 0 no 0.089 0 0
1 162 VAL QG 14 no 100.0 100.0 3.468 3.469 0.000 25 8 no 0.054 0 0
1 163 PRO QB 85 no 20.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 164 LEU QB 83 no 100.0 99.6 0.446 0.448 0.002 11 5 no 0.112 0 0
1 164 LEU QD 11 no 60.0 60.3 4.722 7.834 3.112 25 6 yes 2.083 24 28
1 165 PHE QB 106 no 100.0 100.0 0.002 0.002 0.000 8 2 no 0.112 0 0
1 166 VAL QG 13 no 100.0 98.6 15.903 16.134 0.231 25 8 yes 1.156 1 2
1 167 ASN QB 41 yes 80.0 64.7 0.242 0.375 0.132 17 4 no 0.759 0 2
1 168 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 168 GLU QG 113 no 50.0 27.9 0.097 0.348 0.251 7 1 yes 1.006 1 3
1 169 GLY QA 45 no 30.0 100.0 0.008 0.008 0.000 16 0 no 0.000 0 0
1 170 ASP QB 109 no 60.0 95.7 0.195 0.204 0.009 8 4 no 0.192 0 0
1 172 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 ASN QB 71 no 100.0 96.4 0.149 0.155 0.006 12 2 no 0.217 0 0
1 177 GLY QA 119 no 80.0 97.4 0.068 0.070 0.002 6 0 no 0.095 0 0
1 178 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 179 GLY QA 66 no 40.0 100.0 0.018 0.018 0.000 12 0 no 0.000 0 0
1 180 SER QB 101 yes 80.0 53.9 0.549 1.018 0.469 8 1 yes 1.242 1 5
1 181 TYR QB 17 no 100.0 21.0 0.635 3.027 2.392 24 5 yes 1.519 10 19
stop_
save_
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