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 |
|
|
616677 |
5vln   |
30288 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vln
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 29.8
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 29.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 61.761
_Stereo_assign_list.Total_e_high_states 291.512
_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 1 MET QG 76 no 50.0 83.5 0.141 0.169 0.028 10 2 yes 1.060 1 1
1 2 ASP QB 79 no 100.0 82.4 0.008 0.009 0.002 10 3 no 0.191 0 0
1 3 ASP QB 94 no 50.0 74.8 0.071 0.095 0.024 8 2 no 0.249 0 0
1 5 TYR QB 56 yes 100.0 42.6 0.138 0.325 0.187 15 7 no 0.171 0 0
1 6 LYS QG 85 yes 100.0 95.8 0.218 0.227 0.010 9 2 no 0.153 0 0
1 9 VAL QG 22 no 100.0 93.2 9.184 9.852 0.668 21 14 no 0.812 0 2
1 10 GLU QG 50 no 37.5 39.5 0.690 1.750 1.059 15 6 yes 0.849 0 8
1 11 GLN QB 86 no 87.5 76.2 0.156 0.205 0.049 9 3 no 0.463 0 0
1 11 GLN QG 116 no 100.0 58.7 0.469 0.800 0.331 6 3 no 0.940 0 2
1 12 LEU QB 32 yes 100.0 97.4 0.768 0.789 0.020 18 9 no 0.209 0 0
1 12 LEU QD 9 no 100.0 97.9 10.733 10.966 0.233 34 19 no 0.301 0 0
1 14 GLU QG 123 no 75.0 28.0 0.003 0.009 0.007 4 2 no 0.165 0 0
1 16 GLN QB 34 no 100.0 93.6 0.069 0.073 0.005 18 10 no 0.541 0 1
1 16 GLN QG 64 yes 100.0 59.6 0.311 0.522 0.211 13 9 no 0.541 0 1
1 17 LYS QE 60 yes 100.0 84.7 0.617 0.728 0.111 14 9 no 0.338 0 0
1 17 LYS QG 27 no 100.0 98.3 0.066 0.067 0.001 19 8 no 0.250 0 0
1 18 ASN QB 55 yes 100.0 46.0 0.469 1.019 0.550 15 7 no 0.338 0 0
1 19 GLU QB 113 yes 87.5 76.6 0.139 0.182 0.042 6 2 no 0.216 0 0
1 19 GLU QG 112 yes 87.5 79.2 0.245 0.309 0.064 6 2 no 0.551 0 1
1 21 LYS QB 48 yes 100.0 87.0 0.281 0.323 0.042 15 4 no 0.173 0 0
1 21 LYS QD 39 no 62.5 89.9 0.793 0.883 0.090 17 9 no 0.659 0 1
1 21 LYS QE 91 no 75.0 50.4 0.000 0.001 0.000 9 6 no 0.038 0 0
1 24 PHE QB 43 no 100.0 99.5 0.071 0.071 0.000 16 2 no 0.299 0 0
1 25 ASP QB 65 no 100.0 62.8 0.095 0.152 0.056 12 1 no 0.540 0 1
1 26 ILE QG 69 yes 100.0 85.5 1.267 1.482 0.215 11 1 yes 0.638 0 4
1 27 PHE QB 15 no 62.5 59.1 1.184 2.004 0.820 26 13 yes 1.996 3 6
1 28 VAL QG 4 no 100.0 98.6 13.098 13.286 0.188 40 17 no 0.540 0 1
1 29 LEU QB 81 yes 87.5 82.9 0.209 0.252 0.043 10 4 no 0.446 0 0
1 29 LEU QD 80 no 100.0 92.8 1.428 1.539 0.112 10 4 no 0.446 0 0
1 30 GLY QA 110 no 100.0 18.8 0.006 0.032 0.026 6 1 no 0.174 0 0
1 33 ASP QB 93 no 75.0 37.0 0.010 0.027 0.017 8 1 no 0.177 0 0
1 34 GLY QA 88 no 62.5 13.1 0.001 0.007 0.006 9 4 no 0.101 0 0
1 35 SER QB 24 no 37.5 13.3 0.044 0.327 0.284 20 6 no 0.920 0 5
1 37 SER QB 99 no 87.5 100.0 0.008 0.008 0.000 7 0 no 0.000 0 0
1 39 LYS QB 96 no 37.5 2.7 0.003 0.124 0.121 8 3 no 0.377 0 0
1 39 LYS QG 111 no 75.0 100.0 0.000 0.000 0.000 6 2 no 0.056 0 0
1 40 GLU QB 19 yes 100.0 91.8 0.307 0.335 0.027 23 11 no 0.358 0 0
1 40 GLU QG 14 no 87.5 54.1 0.266 0.492 0.226 26 10 no 0.897 0 2
1 41 LEU QB 17 yes 100.0 89.6 0.987 1.101 0.114 24 10 no 0.524 0 1
1 41 LEU QD 18 no 87.5 84.1 3.593 4.275 0.682 24 12 yes 1.292 1 8
1 42 GLY QA 46 no 50.0 24.9 0.044 0.175 0.132 16 12 no 0.571 0 1
1 43 LYS QG 78 no 75.0 54.9 0.050 0.090 0.041 10 3 no 0.487 0 0
1 44 VAL QG 3 no 87.5 94.5 8.396 8.883 0.487 40 13 yes 1.690 1 2
1 45 MET QG 20 no 62.5 2.8 0.018 0.654 0.636 23 18 no 0.763 0 2
1 46 ARG QB 98 no 100.0 96.1 0.035 0.037 0.001 8 5 no 0.262 0 0
1 46 ARG QD 63 no 62.5 70.8 0.216 0.305 0.089 13 9 yes 1.004 1 1
1 46 ARG QG 30 no 62.5 7.5 0.076 1.007 0.931 19 15 yes 1.423 2 6
1 47 MET QB 59 yes 87.5 81.9 0.144 0.175 0.032 14 7 no 0.161 0 0
1 47 MET QG 68 no 50.0 36.2 0.721 1.991 1.271 12 5 yes 1.826 4 4
1 48 LEU QB 67 yes 87.5 93.3 0.682 0.731 0.049 12 2 no 0.408 0 0
1 48 LEU QD 21 no 100.0 83.0 14.995 18.061 3.066 21 13 yes 2.180 3 5
1 49 GLY QA 118 no 87.5 45.7 0.018 0.039 0.021 5 1 no 0.214 0 0
1 50 GLN QB 95 yes 75.0 44.6 0.409 0.915 0.506 8 3 no 0.964 0 3
1 51 ASN QB 75 no 62.5 0.3 0.002 0.775 0.772 11 8 no 0.002 0 0
1 52 PRO QB 35 no 50.0 55.1 0.115 0.208 0.094 18 15 no 0.363 0 0
1 52 PRO QD 12 no 50.0 22.3 0.266 1.193 0.927 31 21 yes 1.406 2 6
1 52 PRO QG 16 yes 87.5 79.7 1.356 1.702 0.346 26 22 no 0.821 0 1
1 54 PRO QB 103 no 62.5 61.5 0.034 0.056 0.022 7 4 no 0.111 0 0
1 54 PRO QG 72 no 75.0 10.6 0.036 0.343 0.307 11 4 yes 0.581 0 4
1 55 GLU QB 74 no 100.0 70.1 0.234 0.334 0.100 11 6 no 0.363 0 0
1 55 GLU QG 105 no 100.0 100.0 0.263 0.263 0.000 7 5 no 0.005 0 0
1 56 GLU QB 54 yes 100.0 61.3 0.511 0.834 0.322 15 7 no 0.559 0 2
1 56 GLU QG 104 no 87.5 55.5 1.582 2.848 1.266 7 5 yes 1.339 3 4
1 57 LEU QB 36 yes 100.0 100.0 0.781 0.781 0.000 17 6 no 0.030 0 0
1 57 LEU QD 2 no 100.0 85.5 12.246 14.327 2.081 43 30 no 0.821 0 4
1 58 GLN QG 100 no 87.5 59.2 0.072 0.122 0.050 7 2 no 0.763 0 1
1 59 GLU QB 124 yes 100.0 46.5 0.651 1.399 0.748 4 3 yes 1.673 1 2
1 59 GLU QG 106 no 75.0 8.1 0.085 1.056 0.971 7 6 yes 1.690 1 1
1 60 MET QB 33 yes 100.0 71.6 0.104 0.145 0.041 18 10 no 0.155 0 0
1 60 MET QG 23 no 37.5 3.4 0.070 2.062 1.991 21 16 yes 1.912 2 5
1 61 ILE QG 42 yes 100.0 40.2 0.861 2.139 1.278 16 1 yes 1.392 4 9
1 62 ASP QB 102 yes 87.5 66.8 0.141 0.212 0.070 7 3 no 0.671 0 1
1 63 GLU QB 62 no 25.0 18.7 0.163 0.872 0.709 13 8 no 0.329 0 0
1 63 GLU QG 84 yes 75.0 24.4 1.119 4.589 3.470 10 9 yes 1.943 3 7
1 64 VAL QG 6 no 100.0 64.3 7.984 12.415 4.430 36 22 yes 1.943 9 21
1 65 ASP QB 49 yes 100.0 88.9 0.155 0.175 0.019 15 6 no 0.169 0 0
1 66 GLU QB 115 no 100.0 94.8 0.113 0.119 0.006 6 3 no 0.141 0 0
1 66 GLU QG 119 no 100.0 90.7 0.102 0.113 0.010 5 2 no 0.178 0 0
1 67 ASP QB 120 no 25.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 SER QB 126 no 100.0 73.2 0.011 0.015 0.004 2 0 no 0.116 0 0
1 70 GLY QA 92 no 100.0 100.0 0.008 0.008 0.000 8 1 no 0.129 0 0
1 72 VAL QG 1 no 100.0 95.6 19.112 19.999 0.887 43 19 yes 0.606 0 10
1 73 ASP QB 73 no 100.0 86.6 0.411 0.475 0.064 11 5 no 0.456 0 0
1 74 PHE QB 77 no 25.0 12.7 0.001 0.004 0.004 10 3 no 0.137 0 0
1 75 ASP QB 87 yes 100.0 82.0 0.132 0.161 0.029 9 4 no 0.260 0 0
1 76 GLU QB 45 no 50.0 14.3 0.059 0.412 0.353 16 9 yes 0.561 0 8
1 76 GLU QG 41 no 62.5 18.4 0.117 0.638 0.521 17 14 no 0.387 0 0
1 77 PHE QB 38 yes 100.0 95.9 0.484 0.505 0.021 17 8 no 0.199 0 0
1 77 PHE QD 25 no 100.0 97.5 45.379 46.544 1.165 20 7 yes 1.514 4 4
1 77 PHE QE 109 no 100.0 99.8 6.288 6.303 0.015 6 1 no 0.156 0 0
1 78 LEU QB 31 yes 87.5 69.3 0.993 1.432 0.439 18 8 no 0.295 0 0
1 78 LEU QD 13 no 87.5 84.2 8.194 9.727 1.532 29 11 yes 2.292 4 7
1 79 VAL QG 8 no 100.0 83.2 9.402 11.302 1.899 34 15 yes 2.178 5 6
1 80 MET QB 44 yes 100.0 98.9 0.111 0.112 0.001 16 9 no 0.144 0 0
1 80 MET QG 83 yes 100.0 84.4 0.367 0.435 0.068 10 5 no 0.300 0 0
1 81 MET QB 40 yes 100.0 91.2 0.115 0.126 0.011 17 11 no 0.295 0 0
1 81 MET QG 53 no 50.0 35.2 0.017 0.049 0.032 15 7 no 0.399 0 0
1 82 VAL QG 11 no 87.5 62.8 4.777 7.608 2.830 31 10 yes 1.782 3 11
1 83 ARG QB 26 no 25.0 50.2 0.220 0.438 0.218 19 7 no 0.266 0 0
1 83 ARG QG 37 no 100.0 99.9 0.132 0.132 0.000 17 8 no 0.029 0 0
1 85 MET QB 52 no 62.5 26.1 0.081 0.310 0.229 15 7 yes 0.583 0 4
1 85 MET QG 28 yes 100.0 11.0 0.225 2.037 1.812 19 9 yes 2.812 2 4
1 86 LYS QB 66 yes 100.0 59.0 2.337 3.959 1.622 12 2 yes 2.050 3 4
1 89 SER QB 121 no 75.0 57.8 0.051 0.089 0.038 4 1 no 0.210 0 0
1 90 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 LYS QG 131 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.258 0 0
1 93 PHE QB 107 no 87.5 42.7 0.002 0.004 0.002 6 0 no 0.140 0 0
1 94 LYS QB 114 no 62.5 45.0 0.016 0.035 0.019 6 3 no 0.229 0 0
1 94 LYS QE 125 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.162 0 0
1 95 ARG QB 90 no 50.0 15.0 0.153 1.018 0.866 9 5 yes 1.850 1 1
1 96 PRO QB 117 no 50.0 3.4 0.001 0.028 0.027 6 4 no 0.000 0 0
1 96 PRO QD 57 no 37.5 41.8 0.617 1.475 0.858 15 8 yes 1.039 5 7
1 98 LEU QD 58 no 50.0 9.0 0.258 2.876 2.618 15 9 yes 1.781 3 13
1 101 VAL QG 10 no 37.5 8.7 0.289 3.313 3.024 33 19 yes 1.965 6 18
1 102 ARG QB 127 no 87.5 100.0 0.001 0.001 0.000 2 1 no 0.067 0 0
1 102 ARG QD 97 no 37.5 7.3 0.101 1.378 1.277 8 4 yes 1.801 3 7
1 103 ILE QG 70 no 37.5 97.3 0.056 0.057 0.002 11 2 no 0.085 0 0
1 104 SER QB 108 no 87.5 12.4 0.009 0.073 0.064 6 1 no 0.138 0 0
1 108 MET QB 61 no 50.0 50.8 0.492 0.969 0.477 13 8 yes 1.686 1 1
1 109 MET QB 82 yes 100.0 90.7 2.982 3.286 0.305 10 5 yes 0.937 0 4
1 109 MET QG 51 no 37.5 52.9 0.119 0.224 0.106 15 7 no 0.518 0 1
1 110 GLN QG 71 yes 87.5 54.8 2.762 5.044 2.282 11 4 yes 2.066 7 9
1 112 LEU QB 29 yes 100.0 88.6 0.387 0.436 0.050 19 13 no 0.493 0 0
1 112 LEU QD 5 no 100.0 82.3 1.087 1.321 0.234 36 17 no 0.496 0 0
1 113 LEU QB 47 yes 87.5 65.7 0.113 0.171 0.059 16 14 no 0.732 0 1
1 113 LEU QD 7 no 100.0 93.5 17.135 18.330 1.195 35 15 yes 1.643 3 6
1 114 GLY QA 122 yes 100.0 99.0 0.636 0.643 0.006 4 2 no 0.127 0 0
1 116 ARG QB 89 yes 75.0 50.3 0.243 0.483 0.240 9 5 no 0.732 0 2
1 118 LYS QB 128 no 12.5 100.0 0.000 0.000 0.000 2 2 no 0.162 0 0
1 118 LYS QD 130 no 75.0 46.9 0.001 0.003 0.001 1 0 no 0.096 0 0
1 118 LYS QE 101 no 37.5 46.9 0.259 0.552 0.293 7 3 yes 1.810 1 2
stop_
save_
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