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 |
|
|
534352 |
2lkc   |
6946 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 15.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.930
_Stereo_assign_list.Total_e_high_states 79.625
_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 11 VAL QG 11 no 65.0 44.8 0.455 1.017 0.562 12 0 yes 2.159 2 4
1 14 MET QB 19 no 85.0 36.7 0.026 0.071 0.045 10 2 no 0.585 0 2
1 15 GLY QA 7 no 100.0 89.7 2.649 2.953 0.304 15 4 yes 1.076 2 9
1 16 HIS QB 88 no 55.0 100.0 0.017 0.017 0.000 3 1 no 0.000 0 0
1 17 VAL QG 137 no 35.0 20.6 0.395 1.914 1.519 1 0 yes 2.144 11 13
1 18 ASP QB 53 no 65.0 76.1 0.222 0.292 0.070 5 0 yes 0.877 0 13
1 19 HIS QB 23 yes 100.0 98.9 0.330 0.334 0.004 9 0 no 0.076 0 0
1 20 GLY QA 87 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.090 0 0
1 21 LYS QB 136 no 55.0 45.5 0.082 0.180 0.098 1 0 no 0.727 0 2
1 24 LEU QD 120 no 60.0 34.4 0.339 0.984 0.645 2 1 yes 1.771 7 7
1 25 LEU QB 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.139 0 0
1 25 LEU QD 32 yes 80.0 87.3 0.825 0.945 0.120 7 0 yes 1.031 1 3
1 26 ASP QB 26 no 100.0 0.0 0.000 0.071 0.071 8 0 no 0.275 0 0
1 29 ARG QB 119 no 45.0 62.0 0.087 0.140 0.053 2 0 no 0.457 0 0
1 29 ARG QG 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 30 HIS QB 18 no 0.0 0.0 0.000 0.125 0.125 10 0 no 0.340 0 0
1 31 SER QB 86 yes 100.0 100.0 0.586 0.586 0.000 3 0 no 0.000 0 0
1 32 LYS QB 85 no 50.0 12.5 0.034 0.271 0.237 3 0 yes 1.741 1 5
1 32 LYS QD 117 yes 95.0 95.3 0.355 0.373 0.018 2 0 no 0.562 0 1
1 32 LYS QG 73 no 70.0 71.4 0.662 0.928 0.265 4 0 yes 1.724 8 11
1 33 VAL QG 84 no 65.0 42.9 0.630 1.467 0.837 3 0 yes 2.175 7 21
1 35 GLU QB 52 no 60.0 54.5 0.265 0.486 0.221 5 0 yes 1.337 2 4
1 36 GLN QG 135 no 35.0 3.3 0.003 0.083 0.080 1 0 no 0.911 0 3
1 37 GLU QB 72 no 55.0 77.9 0.039 0.050 0.011 4 0 no 0.344 0 0
1 37 GLU QG 116 no 20.0 89.5 0.033 0.037 0.004 2 0 no 0.203 0 0
1 41 ILE QG 115 no 85.0 6.3 0.005 0.080 0.075 2 0 no 0.899 0 2
1 45 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 48 TYR QB 51 no 85.0 88.1 0.120 0.137 0.016 5 0 no 0.570 0 1
1 49 GLN QB 113 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.376 0 0
1 49 GLN QG 112 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.264 0 0
1 50 VAL QG 111 no 45.0 61.8 0.529 0.856 0.327 2 0 yes 1.623 8 9
1 53 ASN QB 31 no 100.0 37.9 0.066 0.173 0.108 7 0 no 0.520 0 1
1 54 ASP QB 50 no 85.0 19.4 0.020 0.106 0.085 5 0 no 0.649 0 1
1 82 VAL QG 49 no 100.0 99.2 8.184 8.253 0.069 5 0 no 0.285 0 0
1 83 ILE QG 83 yes 90.0 93.5 0.302 0.323 0.021 3 0 no 0.310 0 0
1 84 LEU QB 54 no 100.0 99.8 0.464 0.465 0.001 5 2 no 0.000 0 0
1 84 LEU QD 90 no 45.0 0.2 0.005 2.164 2.159 3 3 yes 1.091 3 15
1 85 VAL QG 27 no 45.0 3.6 0.082 2.298 2.216 8 1 yes 2.296 9 11
1 86 VAL QG 48 no 85.0 86.6 2.297 2.651 0.354 5 0 yes 1.563 3 3
1 89 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASP QB 12 yes 100.0 99.3 2.702 2.722 0.020 12 1 no 0.183 0 0
1 91 GLY QA 16 no 90.0 0.0 0.000 0.005 0.005 11 2 no 0.087 0 0
1 92 VAL QG 22 yes 90.0 65.4 0.228 0.349 0.121 9 0 no 0.759 0 4
1 94 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 94 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 82 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.102 0 0
1 95 GLN QG 81 no 0.0 0.0 0.000 0.008 0.008 3 0 no 0.187 0 0
1 97 VAL QG 9 no 70.0 60.2 0.504 0.838 0.334 14 0 yes 1.499 2 5
1 98 GLU QB 109 yes 100.0 99.3 0.237 0.239 0.002 2 0 no 0.174 0 0
1 98 GLU QG 70 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 101 ASN QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.121 0 0
1 101 ASN QD 108 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.390 0 0
1 102 HIS QB 30 no 100.0 99.1 0.178 0.180 0.002 7 0 no 0.066 0 0
1 104 LYS QB 47 no 95.0 94.7 2.700 2.852 0.152 5 0 yes 1.633 1 1
1 104 LYS QD 107 yes 75.0 76.3 0.918 1.204 0.285 2 0 yes 1.065 2 7
1 104 LYS QE 134 no 60.0 69.0 0.176 0.255 0.079 1 0 no 0.875 0 9
1 104 LYS QG 106 yes 85.0 60.2 0.279 0.463 0.184 2 0 yes 1.182 3 3
1 107 ASN QB 29 no 80.0 37.2 0.135 0.363 0.228 7 0 yes 1.146 2 3
1 108 VAL QG 14 no 85.0 80.3 5.723 7.125 1.402 11 0 yes 2.170 6 6
1 109 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.067 0 0
1 109 PRO QD 69 no 100.0 98.8 0.120 0.121 0.001 4 0 no 0.076 0 0
1 109 PRO QG 105 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.256 0 0
1 110 ILE QG 104 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.140 0 0
1 112 VAL QG 1 yes 80.0 39.5 1.296 3.281 1.985 29 8 yes 2.108 9 9
1 114 ILE QG 133 no 35.0 64.8 0.026 0.041 0.014 1 0 no 0.503 0 1
1 115 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 MET QB 68 yes 80.0 59.9 0.734 1.226 0.491 4 0 yes 1.822 3 4
1 117 MET QG 132 yes 90.0 97.7 1.094 1.119 0.025 1 0 no 0.573 0 1
1 120 PRO QB 102 no 100.0 99.0 0.298 0.301 0.003 2 0 no 0.158 0 0
1 120 PRO QD 39 no 5.0 0.1 0.000 0.017 0.017 6 0 no 0.333 0 0
1 120 PRO QG 131 yes 100.0 99.9 0.588 0.588 0.000 1 0 no 0.055 0 0
1 121 GLU QB 101 no 85.0 97.7 0.302 0.309 0.007 2 0 no 0.178 0 0
1 121 GLU QG 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 123 ASN QB 99 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.242 0 0
1 124 PRO QB 98 no 100.0 100.0 0.043 0.043 0.000 2 0 no 0.401 0 0
1 124 PRO QD 21 no 100.0 0.0 0.000 0.009 0.009 9 0 no 0.141 0 0
1 125 ASP QB 97 no 45.0 33.4 0.174 0.521 0.347 2 0 yes 0.936 0 11
1 126 ARG QB 67 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.147 0 0
1 126 ARG QD 66 no 45.0 13.2 0.115 0.873 0.758 4 0 yes 1.441 8 11
1 126 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 128 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLN QG 65 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
1 130 GLU QB 130 yes 85.0 58.5 0.130 0.223 0.093 1 0 no 0.840 0 3
1 130 GLU QG 64 no 65.0 36.0 0.250 0.696 0.446 4 0 yes 1.226 9 12
1 131 LEU QB 75 no 95.0 99.6 0.833 0.836 0.003 4 1 no 0.060 0 0
1 131 LEU QD 3 yes 100.0 95.0 2.033 2.140 0.107 16 4 no 0.395 0 0
1 132 MET QB 5 no 100.0 99.5 0.915 0.920 0.005 15 0 no 0.109 0 0
1 132 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 134 TYR QB 4 no 100.0 22.8 0.022 0.098 0.075 15 0 no 0.279 0 0
1 135 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 136 LEU QB 38 no 60.0 29.5 0.208 0.706 0.498 6 0 yes 1.129 10 12
1 138 PRO QB 17 no 95.0 91.5 0.043 0.047 0.004 10 0 no 0.263 0 0
1 138 PRO QD 13 no 100.0 99.3 2.405 2.422 0.017 12 2 no 0.180 0 0
1 138 PRO QG 25 no 100.0 93.4 0.562 0.602 0.040 8 0 no 0.232 0 0
1 139 GLU QB 60 no 65.0 73.7 0.129 0.175 0.046 4 0 no 0.516 0 1
1 139 GLU QG 37 no 85.0 97.4 0.053 0.055 0.001 6 0 no 0.102 0 0
1 140 GLU QB 45 yes 100.0 96.3 0.620 0.644 0.024 5 0 no 0.241 0 0
1 140 GLU QG 44 no 85.0 8.7 0.005 0.059 0.054 5 0 no 0.388 0 0
1 141 TRP QB 15 no 30.0 0.9 0.001 0.066 0.065 11 2 no 0.265 0 0
1 142 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 143 GLY QA 10 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.085 0 0
1 144 ASP QB 35 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.179 0 0
1 147 PHE QB 24 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.060 0 0
1 148 CYS QB 6 no 80.0 19.4 0.883 4.546 3.663 15 4 yes 2.716 25 29
1 149 LYS QB 94 no 100.0 99.7 0.481 0.483 0.002 2 0 no 0.099 0 0
1 149 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 149 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 LEU QB 59 no 95.0 97.7 0.068 0.070 0.002 4 0 no 0.103 0 0
1 150 LEU QD 33 no 55.0 25.1 0.853 3.399 2.546 7 2 yes 1.767 12 26
1 151 SER QB 8 no 50.0 19.4 0.022 0.115 0.092 14 0 no 0.405 0 0
1 153 LYS QB 28 no 75.0 39.7 0.052 0.132 0.080 7 0 no 0.418 0 0
1 153 LYS QG 79 no 30.0 22.2 0.070 0.315 0.245 3 0 yes 1.247 3 4
1 155 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 156 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 GLY QA 2 no 45.0 56.2 0.017 0.030 0.013 16 0 no 0.186 0 0
1 158 LEU QB 43 no 70.0 99.1 0.467 0.471 0.004 5 0 no 0.184 0 0
1 158 LEU QD 58 no 65.0 100.0 0.216 0.216 0.000 4 0 no 0.000 0 0
1 159 ASP QB 127 no 45.0 58.8 0.105 0.178 0.074 1 0 no 0.503 0 1
1 160 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 LEU QB 56 no 100.0 100.0 0.091 0.091 0.000 4 0 no 0.000 0 0
1 161 LEU QD 121 no 30.0 98.6 0.011 0.011 0.000 2 2 no 0.000 0 0
1 162 LEU QB 77 no 0.0 0.0 0.000 0.004 0.004 3 0 no 0.084 0 0
1 166 LEU QB 42 yes 100.0 96.8 0.446 0.461 0.015 5 0 no 0.142 0 0
1 166 LEU QD 34 no 45.0 31.1 0.549 1.766 1.217 6 0 yes 2.262 11 11
1 167 LEU QB 55 no 95.0 100.0 0.157 0.157 0.000 4 0 no 0.000 0 0
1 168 VAL QG 20 yes 100.0 95.5 0.797 0.834 0.037 9 0 no 0.215 0 0
1 171 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 171 MET QG 125 no 100.0 100.0 0.030 0.030 0.000 1 0 no 0.443 0 0
1 172 GLU QB 76 yes 85.0 94.7 0.151 0.159 0.008 3 0 no 0.267 0 0
1 172 GLU QG 124 yes 100.0 99.5 0.102 0.103 0.001 1 0 no 0.089 0 0
1 173 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 174 LEU QB 92 no 45.0 36.9 0.020 0.053 0.033 2 0 no 0.567 0 1
1 175 LYS QB 122 no 80.0 29.3 0.007 0.024 0.017 1 0 no 0.541 0 1
1 175 LYS QG 91 no 45.0 51.4 0.110 0.214 0.104 2 0 no 0.981 0 2
stop_
save_
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