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 |
|
|
525720 |
2l80   |
17388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 20.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 24.461
_Stereo_assign_list.Total_e_high_states 279.564
_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 VAL QG 24 no 100.0 98.2 18.275 18.615 0.340 12 4 no 0.000 0 0
1 4 SER QB 133 no 70.0 19.3 0.004 0.020 0.016 3 0 no 0.317 0 0
1 5 LYS QB 94 no 70.0 50.0 0.160 0.321 0.160 6 3 no 0.564 0 2
1 5 LYS QD 150 no 80.0 62.1 0.001 0.002 0.001 1 1 no 0.064 0 0
1 5 LYS QE 127 no 20.0 34.3 0.070 0.204 0.134 4 4 no 0.501 0 1
1 5 LYS QG 79 yes 80.0 43.8 0.150 0.343 0.193 7 4 no 0.564 0 3
1 6 TYR QB 77 yes 90.0 97.9 0.206 0.211 0.004 7 3 yes 0.666 0 9
1 6 TYR QD 126 yes 100.0 81.4 1.544 1.896 0.352 4 2 no 0.102 0 0
1 8 ASN QB 146 no 70.0 44.1 0.017 0.039 0.022 2 0 no 0.312 0 0
1 9 ASN QB 145 no 50.0 25.9 0.016 0.061 0.045 2 0 no 0.344 0 0
1 10 LEU QB 64 no 70.0 51.3 0.079 0.154 0.075 8 4 no 0.414 0 0
1 10 LEU QD 20 no 80.0 90.7 1.465 1.616 0.150 13 8 no 0.633 0 1
1 12 GLN QB 63 no 100.0 98.1 0.182 0.186 0.004 8 4 no 0.067 0 0
1 12 GLN QG 43 no 100.0 98.5 0.235 0.239 0.004 10 6 no 0.067 0 0
1 13 LEU QB 50 yes 100.0 98.7 0.201 0.204 0.003 9 2 no 0.109 0 0
1 13 LEU QD 108 no 80.0 100.0 0.196 0.196 0.000 5 2 no 0.000 0 0
1 14 ASP QB 117 no 70.0 10.8 0.000 0.003 0.003 4 0 no 0.099 0 0
1 15 ASN QB 71 yes 90.0 99.8 0.150 0.151 0.000 7 1 no 0.059 0 0
1 16 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 23 no 100.0 98.4 8.963 9.110 0.147 12 4 no 0.034 0 0
1 18 ARG QB 102 no 70.0 90.6 0.221 0.244 0.023 5 0 yes 0.745 0 6
1 18 ARG QD 125 no 70.0 59.1 0.303 0.514 0.210 4 2 yes 0.990 0 7
1 18 ARG QG 107 no 60.0 31.2 0.352 1.127 0.775 5 2 yes 1.352 4 7
1 19 ILE QG 57 no 100.0 100.0 1.789 1.789 0.000 8 1 no 0.022 0 0
1 20 PRO QB 34 no 100.0 98.5 0.420 0.426 0.006 11 7 no 0.114 0 0
1 20 PRO QD 14 yes 100.0 69.9 0.215 0.307 0.093 14 6 no 0.122 0 0
1 20 PRO QG 28 yes 100.0 99.7 1.951 1.957 0.006 12 7 no 0.130 0 0
1 21 PRO QB 118 yes 100.0 99.8 0.977 0.979 0.002 4 1 no 0.148 0 0
1 21 PRO QD 80 no 100.0 47.3 0.333 0.704 0.371 7 5 no 0.114 0 0
1 21 PRO QG 124 yes 100.0 98.8 0.170 0.172 0.002 4 2 no 0.050 0 0
1 22 SER QB 132 no 40.0 11.0 0.002 0.016 0.014 3 0 no 0.182 0 0
1 23 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 TRP QB 13 no 70.0 83.2 0.460 0.553 0.093 14 6 no 0.526 0 1
1 25 LYS QB 93 no 100.0 82.1 2.846 3.465 0.619 6 3 yes 1.310 4 4
1 25 LYS QD 137 yes 100.0 100.0 0.951 0.951 0.000 3 2 no 0.000 0 0
1 25 LYS QE 97 no 60.0 42.7 1.031 2.415 1.385 6 5 yes 1.605 6 7
1 25 LYS QG 42 no 70.0 38.6 0.098 0.253 0.156 10 5 no 0.334 0 0
1 26 CYS QB 38 no 50.0 97.0 0.232 0.239 0.007 10 2 no 0.114 0 0
1 28 ARG QB 52 no 100.0 87.7 1.260 1.437 0.177 9 3 no 0.720 0 3
1 28 ARG QD 96 no 60.0 46.0 0.304 0.660 0.356 6 5 no 0.720 0 7
1 28 ARG QG 76 no 70.0 65.3 0.160 0.245 0.085 7 3 no 0.516 0 4
1 29 CYS QB 37 no 100.0 99.5 1.804 1.813 0.009 10 1 no 0.154 0 0
1 30 ASP QB 101 no 90.0 67.8 0.100 0.148 0.047 5 0 no 0.559 0 1
1 31 LEU QB 10 no 100.0 99.9 2.250 2.251 0.001 16 7 no 0.072 0 0
1 31 LEU QD 7 no 100.0 100.0 17.875 17.875 0.000 18 9 no 0.100 0 0
1 32 ARG QB 62 yes 100.0 46.2 0.307 0.664 0.358 8 4 no 0.901 0 6
1 32 ARG QD 95 no 70.0 38.6 0.336 0.870 0.534 6 4 no 0.901 0 9
1 32 ARG QG 55 no 100.0 97.8 1.854 1.896 0.043 9 6 no 0.482 0 0
1 33 GLU QB 59 no 70.0 69.2 0.434 0.627 0.193 8 2 no 0.479 0 0
1 33 GLU QG 123 no 70.0 42.9 0.092 0.214 0.122 4 2 no 0.612 0 2
1 34 ASN QB 100 yes 90.0 99.3 0.861 0.868 0.006 5 0 no 0.222 0 0
1 35 LEU QB 26 no 100.0 97.9 0.240 0.245 0.005 12 5 no 0.120 0 0
1 35 LEU QD 1 no 100.0 100.0 32.920 32.922 0.001 33 13 no 0.075 0 0
1 36 TRP QB 87 no 50.0 27.2 0.173 0.636 0.463 6 0 yes 0.961 0 8
1 37 LEU QB 15 no 100.0 61.5 0.045 0.073 0.028 14 7 no 0.315 0 0
1 37 LEU QD 9 no 100.0 100.0 14.845 14.847 0.001 17 8 no 0.042 0 0
1 38 ASN QB 86 no 30.0 0.3 0.001 0.391 0.390 6 0 yes 1.831 1 2
1 39 LEU QB 54 no 100.0 89.5 0.354 0.396 0.042 9 5 no 0.633 0 1
1 39 LEU QD 8 no 100.0 100.0 8.571 8.573 0.002 17 7 no 0.105 0 0
1 41 ASP QB 56 no 100.0 97.6 0.316 0.324 0.008 8 0 no 0.157 0 0
1 42 GLY QA 41 yes 100.0 99.9 0.147 0.147 0.000 10 4 no 0.034 0 0
1 43 SER QB 60 no 90.0 66.6 0.607 0.911 0.304 8 3 yes 1.058 1 2
1 44 VAL QG 4 no 100.0 100.0 3.925 3.925 0.000 19 6 no 0.000 0 0
1 45 LEU QB 19 no 100.0 98.1 2.213 2.255 0.042 13 5 no 0.391 0 0
1 45 LEU QD 2 no 100.0 99.3 23.025 23.186 0.161 25 13 yes 1.106 1 1
1 46 CYS QB 32 no 100.0 99.7 0.220 0.221 0.001 11 5 no 0.075 0 0
1 55 GLY QA 147 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
1 56 GLY QA 106 yes 80.0 98.7 0.240 0.243 0.003 5 2 no 0.100 0 0
1 57 ASN QB 130 no 70.0 84.8 1.121 1.321 0.200 3 0 yes 1.032 1 2
1 59 HIS QB 78 no 60.0 44.3 0.087 0.196 0.109 7 4 no 0.541 0 1
1 61 LEU QB 91 no 50.0 11.9 0.016 0.137 0.121 6 2 no 0.615 0 1
1 61 LEU QD 122 no 60.0 15.3 0.002 0.015 0.013 4 2 no 0.248 0 0
1 62 GLU QB 68 no 100.0 99.9 2.271 2.274 0.003 7 0 no 0.124 0 0
1 62 GLU QG 99 no 70.0 98.0 0.157 0.160 0.003 5 0 no 0.145 0 0
1 63 HIS QB 49 no 100.0 98.3 0.269 0.273 0.005 9 2 no 0.091 0 0
1 64 TYR QB 85 no 10.0 66.9 0.133 0.198 0.066 6 0 no 0.666 0 1
1 65 ARG QB 116 no 80.0 83.7 1.673 1.997 0.325 4 0 yes 1.294 1 4
1 65 ARG QD 121 yes 90.0 98.3 0.658 0.670 0.011 4 2 no 0.161 0 0
1 65 ARG QG 90 no 80.0 19.3 0.034 0.178 0.144 6 2 no 0.784 0 2
1 66 ASP QB 103 no 30.0 24.5 0.390 1.594 1.204 5 1 yes 1.392 5 5
1 67 MET QB 40 no 90.0 31.1 0.003 0.011 0.008 10 4 no 0.255 0 0
1 67 MET QG 65 no 90.0 70.7 3.038 4.296 1.258 8 5 yes 2.874 3 3
1 68 GLY QA 129 no 100.0 100.0 0.058 0.058 0.000 3 0 no 0.000 0 0
1 69 TYR QB 84 no 80.0 98.6 0.093 0.094 0.001 6 0 no 0.487 0 0
1 70 PRO QB 135 yes 100.0 100.0 0.279 0.279 0.000 3 1 no 0.000 0 0
1 70 PRO QD 109 no 100.0 100.0 0.056 0.056 0.000 5 3 no 0.238 0 0
1 70 PRO QG 138 no 100.0 100.0 0.046 0.046 0.000 3 3 no 0.238 0 0
1 71 LEU QB 22 no 100.0 100.0 2.499 2.499 0.000 12 4 no 0.007 0 0
1 71 LEU QD 16 no 100.0 97.9 14.604 14.910 0.306 14 8 no 0.125 0 0
1 73 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 74 LYS QB 75 yes 90.0 88.9 1.991 2.240 0.248 7 3 no 0.833 0 4
1 74 LYS QD 110 no 100.0 41.5 0.019 0.046 0.027 5 5 no 0.508 0 1
1 74 LYS QE 33 yes 90.0 91.6 0.508 0.554 0.046 11 7 no 0.586 0 1
1 74 LYS QG 45 no 100.0 71.2 1.716 2.409 0.693 10 7 yes 1.439 3 5
1 75 LEU QB 51 yes 100.0 96.1 0.391 0.407 0.016 9 3 no 0.175 0 0
1 75 LEU QD 3 no 100.0 98.2 7.381 7.514 0.134 24 13 no 0.354 0 0
1 76 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ILE QG 36 yes 100.0 100.0 0.305 0.305 0.000 10 0 no 0.000 0 0
1 80 PRO QB 61 yes 100.0 97.4 0.257 0.264 0.007 8 4 no 0.161 0 0
1 80 PRO QD 18 yes 100.0 66.8 2.340 3.501 1.161 13 5 no 0.223 0 0
1 80 PRO QG 44 no 80.0 83.6 0.075 0.089 0.015 10 7 no 0.223 0 0
1 81 ASP QB 83 no 80.0 34.3 0.013 0.039 0.025 6 0 no 0.293 0 0
1 82 GLY QA 89 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 84 ASP QB 88 no 50.0 75.1 1.020 1.357 0.337 6 2 yes 1.221 5 11
1 85 VAL QG 67 no 90.0 98.8 0.002 0.002 0.000 7 0 no 0.151 0 0
1 86 TYR QB 82 yes 100.0 98.8 0.250 0.253 0.003 6 0 no 0.094 0 0
1 87 SER QB 12 no 60.0 26.1 1.402 5.367 3.965 15 9 yes 1.237 2 8
1 88 PHE QB 73 no 60.0 33.6 0.063 0.189 0.125 7 2 yes 0.582 0 6
1 88 PHE QD 136 no 60.0 49.8 0.108 0.217 0.109 3 2 no 0.355 0 0
1 89 GLN QB 58 no 100.0 99.8 1.209 1.211 0.003 8 2 no 0.098 0 0
1 89 GLN QG 120 yes 90.0 80.4 0.130 0.161 0.032 4 2 no 0.562 0 1
1 90 GLU QB 31 yes 90.0 89.1 4.652 5.219 0.566 11 5 no 0.278 0 0
1 90 GLU QG 105 no 10.0 79.9 0.008 0.011 0.002 5 2 no 0.146 0 0
1 91 GLU QB 143 no 100.0 99.2 0.131 0.132 0.001 2 0 no 0.048 0 0
1 91 GLU QG 142 no 60.0 57.6 0.080 0.138 0.059 2 0 no 0.532 0 1
1 92 GLU QB 104 no 40.0 26.4 0.214 0.809 0.595 5 2 yes 0.900 0 11
1 92 GLU QG 141 no 20.0 46.2 0.106 0.230 0.124 2 0 no 0.876 0 2
1 93 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PRO QD 119 no 100.0 8.6 0.055 0.644 0.589 4 2 no 0.379 0 0
1 94 VAL QG 5 no 100.0 100.0 1.247 1.247 0.000 18 4 no 0.017 0 0
1 95 LEU QB 70 no 60.0 85.5 1.656 1.938 0.281 7 1 yes 1.581 10 12
1 95 LEU QD 72 no 80.0 61.6 0.858 1.392 0.534 7 2 no 0.987 0 4
1 96 ASP QB 53 yes 100.0 63.2 0.793 1.254 0.461 9 4 yes 1.541 2 2
1 97 PRO QB 92 yes 100.0 100.0 0.421 0.421 0.000 6 3 no 0.012 0 0
1 97 PRO QD 27 yes 100.0 81.5 0.531 0.651 0.120 12 7 no 0.000 0 0
1 97 PRO QG 35 yes 100.0 99.9 0.839 0.840 0.001 11 8 no 0.051 0 0
1 98 HIS QB 98 no 100.0 100.0 0.060 0.060 0.000 5 0 no 0.332 0 0
1 99 LEU QB 39 yes 100.0 99.9 0.361 0.361 0.000 10 3 no 0.064 0 0
1 99 LEU QD 6 no 100.0 99.9 7.001 7.007 0.006 18 7 no 0.099 0 0
1 101 LYS QB 69 no 100.0 96.8 0.738 0.763 0.025 7 1 no 0.244 0 0
1 101 LYS QD 149 no 70.0 25.8 0.016 0.063 0.047 1 1 no 0.399 0 0
1 101 LYS QE 148 no 70.0 24.3 0.015 0.063 0.048 1 1 no 0.399 0 0
1 101 LYS QG 134 no 60.0 33.0 0.128 0.389 0.261 3 1 yes 1.002 1 5
1 102 HIS QB 21 no 60.0 33.6 0.148 0.440 0.292 12 4 no 0.968 0 4
1 103 LEU QB 17 no 100.0 99.4 3.047 3.065 0.017 13 5 no 0.118 0 0
1 103 LEU QD 11 no 100.0 100.0 4.813 4.813 0.000 15 6 no 0.001 0 0
1 105 HIS QB 66 no 100.0 96.9 0.105 0.109 0.003 7 0 no 0.063 0 0
1 106 PHE QB 29 no 100.0 98.4 1.762 1.792 0.030 11 2 no 0.206 0 0
1 107 GLY QA 128 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 108 ILE QG 47 no 100.0 99.8 1.100 1.102 0.002 9 1 no 0.078 0 0
1 109 ASP QB 81 no 90.0 79.9 0.591 0.740 0.149 6 0 yes 1.008 1 2
1 110 MET QB 30 yes 100.0 99.9 1.333 1.335 0.002 11 5 no 0.066 0 0
1 110 MET QG 74 no 40.0 47.0 0.205 0.436 0.231 7 3 yes 1.029 2 4
1 111 LEU QB 48 no 100.0 99.4 0.208 0.209 0.001 9 2 no 0.063 0 0
1 111 LEU QD 25 no 100.0 98.9 15.272 15.435 0.163 12 5 no 0.012 0 0
1 112 HIS QB 113 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 113 MET QB 112 no 60.0 29.8 0.124 0.415 0.292 4 0 yes 0.955 0 6
1 113 MET QG 111 no 70.0 59.7 0.056 0.095 0.038 4 0 no 0.940 0 1
1 114 HIS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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