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 |
|
|
403324 |
1wjk   |
10060 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 24.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.488
_Stereo_assign_list.Total_e_high_states 481.823
_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 14 ARG QB 91 no 95.0 95.4 0.018 0.019 0.001 5 0 no 0.533 0 1
1 16 LEU QB 39 no 100.0 100.0 1.642 1.642 0.000 13 5 no 0.000 0 0
1 16 LEU QD 22 yes 100.0 93.1 16.236 17.439 1.203 17 6 no 0.055 0 0
1 17 PRO QB 48 yes 100.0 16.3 0.446 2.731 2.284 12 8 no 0.051 0 0
1 17 PRO QD 56 no 100.0 100.0 0.176 0.176 0.000 10 6 no 0.014 0 0
1 18 VAL QG 20 no 100.0 95.3 24.228 25.425 1.197 17 4 yes 1.355 6 20
1 19 LEU QB 24 no 100.0 100.0 0.090 0.090 0.000 16 7 no 0.363 0 0
1 19 LEU QD 6 no 100.0 100.0 27.234 27.243 0.008 30 13 no 0.109 0 0
1 21 LEU QB 44 yes 100.0 97.2 0.414 0.426 0.012 12 4 no 0.146 0 0
1 21 LEU QD 2 no 100.0 99.8 23.869 23.917 0.048 35 13 no 0.148 0 0
1 24 LYS QB 57 no 100.0 98.6 1.528 1.550 0.022 9 0 no 0.263 0 0
1 24 LYS QD 111 no 95.0 30.5 0.003 0.011 0.007 2 0 no 0.418 0 0
1 24 LYS QG 51 no 100.0 49.4 0.316 0.640 0.324 11 5 no 0.830 0 8
1 26 PRO QB 110 yes 100.0 99.3 0.233 0.234 0.002 2 0 no 0.126 0 0
1 26 PRO QD 109 no 100.0 100.0 0.118 0.118 0.000 2 0 no 0.000 0 0
1 27 CYS QB 81 no 70.0 8.1 0.079 0.972 0.893 7 7 no 0.830 0 8
1 28 PRO QB 98 yes 95.0 12.8 0.220 1.719 1.499 4 2 no 0.065 0 0
1 28 PRO QD 85 no 90.0 1.5 0.000 0.023 0.023 6 1 no 0.315 0 0
1 29 LEU QB 64 no 95.0 92.3 0.064 0.069 0.005 9 8 no 0.282 0 0
1 29 LEU QD 49 no 65.0 45.0 3.194 7.094 3.900 12 9 yes 2.132 25 40
1 30 CYS QB 36 no 35.0 1.4 0.013 0.933 0.919 13 3 yes 1.622 7 18
1 32 GLU QB 69 yes 80.0 23.4 0.287 1.227 0.940 8 1 no 0.007 0 0
1 32 GLU QG 92 yes 100.0 99.8 0.206 0.207 0.000 5 2 no 0.056 0 0
1 34 LYS QD 105 no 25.0 84.5 0.483 0.572 0.089 3 1 yes 1.682 5 5
1 34 LYS QG 77 no 100.0 100.0 0.999 0.999 0.000 7 1 no 0.045 0 0
1 35 GLU QG 76 yes 100.0 100.0 0.886 0.886 0.000 7 1 no 0.058 0 0
1 36 VAL QG 12 no 100.0 98.0 37.696 38.455 0.759 22 5 no 0.173 0 0
1 37 LEU QB 27 no 100.0 99.1 1.846 1.862 0.016 15 4 no 0.180 0 0
1 37 LEU QD 10 no 100.0 99.8 17.068 17.099 0.031 23 8 no 0.171 0 0
1 38 GLN QB 63 no 65.0 44.2 0.007 0.015 0.008 9 5 no 0.155 0 0
1 38 GLN QE 97 no 100.0 99.8 2.162 2.167 0.005 4 2 no 0.152 0 0
1 38 GLN QG 75 no 90.0 66.6 0.017 0.025 0.008 7 1 no 0.218 0 0
1 39 PRO QB 104 yes 100.0 99.5 1.361 1.368 0.006 3 0 no 0.147 0 0
1 39 PRO QD 43 no 100.0 100.0 1.649 1.649 0.000 12 4 no 0.001 0 0
1 40 TYR QB 45 no 100.0 100.0 0.056 0.056 0.000 12 5 no 0.453 0 0
1 41 LYS QB 84 no 45.0 58.8 0.220 0.373 0.154 6 1 no 0.946 0 9
1 41 LYS QG 68 no 70.0 81.1 0.577 0.711 0.134 8 1 no 0.693 0 6
1 42 ASP QB 96 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QB 35 yes 100.0 99.8 1.731 1.734 0.004 14 6 no 0.190 0 0
1 43 ARG QD 72 no 95.0 34.1 0.003 0.009 0.006 8 4 no 0.186 0 0
1 43 ARG QG 90 no 100.0 99.4 0.432 0.435 0.003 5 0 no 0.133 0 0
1 45 ILE QG 83 yes 100.0 100.0 1.337 1.337 0.000 6 1 no 0.026 0 0
1 46 LEU QB 42 yes 100.0 99.9 1.081 1.082 0.001 12 4 no 0.053 0 0
1 46 LEU QD 14 no 100.0 99.4 13.876 13.964 0.088 20 10 no 0.363 0 0
1 47 GLN QB 32 yes 100.0 100.0 0.940 0.940 0.000 14 4 no 0.027 0 0
1 47 GLN QE 86 no 70.0 10.6 0.063 0.596 0.533 6 5 yes 1.140 6 6
1 47 GLN QG 55 no 70.0 68.9 1.820 2.643 0.822 10 5 yes 1.359 14 56
1 48 GLU QB 70 yes 100.0 99.7 1.216 1.220 0.003 8 2 no 0.073 0 0
1 48 GLU QG 50 no 100.0 98.0 0.007 0.007 0.000 11 3 no 0.158 0 0
1 49 VAL QG 3 no 100.0 99.2 58.100 58.540 0.440 34 10 yes 0.830 0 14
1 50 ASP QB 26 yes 100.0 93.4 1.260 1.349 0.089 15 4 no 0.121 0 0
1 51 ILE QG 67 no 100.0 99.9 1.561 1.563 0.001 8 0 no 0.100 0 0
1 53 LEU QB 47 no 100.0 100.0 1.730 1.730 0.000 12 8 no 0.018 0 0
1 53 LEU QD 18 no 90.0 87.4 7.863 8.996 1.133 18 11 yes 2.219 3 11
1 54 PRO QB 108 yes 100.0 99.1 0.172 0.174 0.002 2 0 no 0.119 0 0
1 54 PRO QD 54 no 90.0 0.1 0.000 0.173 0.173 10 5 no 0.000 0 0
1 54 PRO QG 103 yes 100.0 99.7 0.147 0.147 0.000 3 0 no 0.065 0 0
1 55 GLU QG 33 yes 100.0 99.9 1.463 1.464 0.001 14 5 no 0.012 0 0
1 56 ASN QB 28 no 100.0 100.0 0.819 0.819 0.000 15 5 no 0.041 0 0
1 56 ASN QD 17 no 100.0 68.9 0.469 0.681 0.212 19 10 yes 1.202 2 4
1 57 SER QB 102 no 100.0 100.0 0.058 0.058 0.000 3 0 no 0.262 0 0
1 60 TYR QB 25 no 100.0 98.2 0.163 0.166 0.003 15 0 no 0.103 0 0
1 62 ARG QB 53 yes 100.0 99.8 1.732 1.735 0.003 10 4 no 0.107 0 0
1 62 ARG QD 62 no 65.0 74.9 0.017 0.022 0.006 9 4 no 0.262 0 0
1 62 ARG QG 52 no 100.0 100.0 0.659 0.659 0.000 10 1 no 0.058 0 0
1 63 TYR QB 15 yes 100.0 99.6 0.576 0.578 0.002 19 3 no 0.106 0 0
1 64 LYS QD 89 no 95.0 99.9 0.267 0.267 0.000 5 0 no 0.079 0 0
1 64 LYS QE 37 no 95.0 97.5 0.050 0.051 0.001 13 4 no 0.105 0 0
1 64 LYS QG 19 no 100.0 100.0 2.030 2.031 0.000 17 4 no 0.095 0 0
1 65 PHE QB 95 no 50.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 66 ASP QB 21 yes 100.0 96.3 0.363 0.378 0.014 17 5 no 0.150 0 0
1 67 ILE QG 74 no 100.0 100.0 0.503 0.503 0.000 7 1 no 0.015 0 0
1 68 PRO QB 59 yes 100.0 98.9 0.250 0.253 0.003 9 2 no 0.110 0 0
1 68 PRO QD 73 no 85.0 45.8 0.859 1.876 1.017 8 6 no 0.282 0 0
1 68 PRO QG 101 no 100.0 99.5 0.934 0.938 0.005 3 0 no 0.145 0 0
1 69 VAL QG 1 no 100.0 99.5 41.763 41.992 0.229 38 9 no 0.094 0 0
1 70 PHE QB 16 no 80.0 4.1 0.029 0.709 0.679 19 10 no 0.052 0 0
1 71 HIS QB 40 no 100.0 97.8 0.420 0.429 0.009 12 0 no 0.163 0 0
1 72 LEU QB 29 no 45.0 59.7 0.199 0.333 0.134 15 10 no 0.109 0 0
1 72 LEU QD 4 no 100.0 99.1 41.680 42.042 0.362 33 16 yes 1.078 2 8
1 73 ASN QB 80 no 55.0 84.3 0.219 0.260 0.041 7 7 no 0.130 0 0
1 73 ASN QD 30 no 100.0 96.5 0.430 0.445 0.016 15 13 no 0.130 0 0
1 75 GLN QB 100 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.332 0 0
1 75 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 LEU QB 41 yes 100.0 99.7 0.941 0.944 0.003 12 4 no 0.066 0 0
1 77 LEU QD 5 no 100.0 99.2 26.735 26.961 0.226 32 18 no 0.940 0 2
1 78 MET QB 107 no 100.0 99.8 0.483 0.484 0.001 2 0 no 0.060 0 0
1 78 MET QG 13 yes 100.0 98.6 1.070 1.086 0.015 20 7 no 0.169 0 0
1 79 MET QB 23 no 100.0 99.9 4.219 4.223 0.004 16 6 no 0.102 0 0
1 79 MET QG 31 no 100.0 100.0 5.105 5.107 0.002 14 2 no 0.067 0 0
1 80 HIS QB 113 no 100.0 99.5 0.550 0.553 0.003 2 1 no 0.067 0 0
1 81 ARG QB 82 no 85.0 76.2 0.072 0.094 0.022 6 0 no 0.321 0 0
1 81 ARG QG 94 no 60.0 66.8 0.195 0.292 0.097 4 0 no 0.651 0 5
1 82 VAL QG 9 no 100.0 100.0 22.271 22.274 0.003 24 3 no 0.070 0 0
1 83 ASN QB 71 no 15.0 40.0 0.003 0.008 0.005 8 4 no 0.315 0 0
1 83 ASN QD 112 yes 100.0 100.0 0.393 0.393 0.000 2 1 no 0.000 0 0
1 86 LYS QB 34 no 100.0 97.7 3.697 3.784 0.087 14 6 no 0.315 0 0
1 86 LYS QG 58 yes 85.0 92.7 0.493 0.532 0.039 9 2 no 0.399 0 0
1 87 LEU QB 38 yes 100.0 99.4 0.198 0.199 0.001 13 5 no 0.077 0 0
1 87 LEU QD 7 no 100.0 100.0 11.158 11.158 0.001 28 10 no 0.048 0 0
1 88 GLU QB 66 no 100.0 99.9 1.824 1.825 0.001 8 0 no 0.068 0 0
1 88 GLU QG 65 no 100.0 100.0 0.065 0.065 0.000 8 0 no 0.352 0 0
1 89 LYS QB 88 no 100.0 100.0 0.058 0.058 0.000 5 0 no 0.012 0 0
1 89 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLN QE 61 no 90.0 80.0 2.161 2.700 0.539 9 3 no 0.841 0 2
1 90 GLN QG 46 no 90.0 37.3 0.073 0.195 0.122 12 6 no 0.940 0 2
1 91 LEU QB 60 no 70.0 94.9 0.041 0.043 0.002 9 3 no 0.315 0 0
1 91 LEU QD 8 no 100.0 99.4 14.697 14.792 0.094 28 13 no 0.453 0 0
1 92 ARG QG 87 no 15.0 67.0 0.037 0.056 0.018 5 0 no 0.260 0 0
1 93 LYS QE 106 no 30.0 67.4 0.007 0.011 0.004 3 2 no 0.195 0 0
1 93 LYS QG 78 yes 90.0 94.6 0.152 0.161 0.009 7 2 no 0.233 0 0
1 94 LEU QB 79 no 55.0 86.3 0.450 0.522 0.072 7 3 no 0.000 0 0
1 94 LEU QD 11 no 45.0 15.5 1.200 7.766 6.565 23 15 yes 2.129 56 85
1 96 GLY QA 99 no 75.0 66.9 0.032 0.047 0.016 3 0 no 0.527 0 1
stop_
save_
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