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 |
|
|
402442 |
1wf9   |
10130 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wf9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 26.3
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 13.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 109.984
_Stereo_assign_list.Total_e_high_states 398.715
_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 5 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 148 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.124 0 0
1 9 MET QB 104 no 80.0 5.4 0.052 0.964 0.912 8 2 no 0.095 0 0
1 9 MET QG 33 yes 90.0 22.9 0.123 0.537 0.414 16 4 yes 1.227 4 8
1 10 LEU QB 70 no 100.0 74.5 4.181 5.609 1.428 11 5 no 0.014 0 0
1 10 LEU QD 25 no 65.0 67.2 5.858 8.722 2.865 18 8 yes 2.400 13 39
1 11 ARG QB 58 yes 100.0 67.5 1.387 2.055 0.669 12 4 no 0.131 0 0
1 11 ARG QD 77 no 100.0 84.7 0.696 0.822 0.126 10 4 no 0.037 0 0
1 11 ARG QG 62 no 85.0 86.9 0.839 0.967 0.127 11 2 no 0.150 0 0
1 12 VAL QG 17 no 55.0 37.9 5.147 13.591 8.444 20 5 yes 2.433 50 73
1 13 ARG QB 39 yes 100.0 16.8 0.238 1.423 1.185 15 4 no 0.000 0 0
1 13 ARG QD 9 yes 100.0 5.6 0.112 2.020 1.908 24 8 yes 1.598 6 6
1 13 ARG QG 52 no 85.0 98.2 0.025 0.026 0.000 13 4 no 0.068 0 0
1 14 SER QB 47 no 100.0 84.6 4.631 5.475 0.844 14 6 no 0.064 0 0
1 15 ARG QB 138 no 40.0 3.0 0.004 0.119 0.115 4 2 no 0.000 0 0
1 15 ARG QD 132 no 70.0 65.6 0.259 0.395 0.136 5 2 yes 1.089 1 8
1 15 ARG QG 82 no 70.0 96.2 0.376 0.391 0.015 9 0 no 0.523 0 1
1 16 ASP QB 136 no 15.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 17 GLY QA 144 no 90.0 21.9 0.003 0.015 0.012 2 0 no 0.319 0 0
1 18 LEU QB 69 no 100.0 100.0 1.025 1.025 0.000 11 5 no 0.035 0 0
1 18 LEU QD 12 yes 75.0 72.9 12.384 16.979 4.595 23 13 yes 2.503 23 48
1 19 GLU QB 111 yes 100.0 100.0 0.303 0.303 0.000 8 4 no 0.024 0 0
1 19 GLU QG 66 no 90.0 99.6 0.667 0.669 0.002 11 4 no 0.137 0 0
1 20 ARG QB 80 no 20.0 16.4 0.038 0.235 0.197 10 6 no 0.390 0 0
1 20 ARG QD 97 no 70.0 62.7 2.697 4.304 1.607 9 6 yes 1.712 10 20
1 20 ARG QG 103 no 80.0 80.6 0.116 0.144 0.028 8 2 no 0.539 0 1
1 21 VAL QG 14 no 100.0 100.0 22.628 22.630 0.002 22 12 no 0.075 0 0
1 22 SER QB 68 no 95.0 99.0 1.067 1.078 0.011 11 5 no 0.455 0 0
1 23 VAL QG 6 no 100.0 95.3 22.303 23.399 1.096 27 7 yes 1.274 6 7
1 24 ASP QB 99 no 100.0 100.0 0.033 0.033 0.000 8 0 no 0.224 0 0
1 25 GLY QA 78 yes 100.0 100.0 2.158 2.158 0.000 10 5 no 0.011 0 0
1 26 PRO QB 131 no 70.0 74.2 0.082 0.110 0.028 5 2 no 0.747 0 4
1 26 PRO QD 94 no 100.0 100.0 0.936 0.936 0.000 9 4 no 0.024 0 0
1 26 PRO QG 143 yes 100.0 99.9 0.603 0.604 0.000 2 0 no 0.036 0 0
1 27 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ILE QG 60 no 100.0 99.7 0.010 0.010 0.000 11 0 no 0.169 0 0
1 30 VAL QG 2 yes 100.0 97.5 26.657 27.349 0.692 29 9 no 0.877 0 10
1 31 SER QB 110 no 15.0 29.1 0.002 0.007 0.005 8 4 no 0.264 0 0
1 32 GLN QB 29 no 100.0 92.4 1.694 1.833 0.139 17 3 no 0.028 0 0
1 32 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 32 GLN QG 74 no 100.0 100.0 1.185 1.185 0.000 10 2 no 0.020 0 0
1 33 LEU QB 54 yes 100.0 100.0 0.246 0.246 0.000 13 5 no 0.000 0 0
1 33 LEU QD 20 no 55.0 7.4 1.103 14.857 13.754 19 8 yes 2.654 57 88
1 34 LYS QB 44 no 100.0 99.9 0.643 0.644 0.001 14 4 no 0.053 0 0
1 34 LYS QD 57 no 45.0 45.0 0.073 0.161 0.089 12 4 no 0.911 0 3
1 34 LYS QE 56 no 90.0 77.4 3.187 4.116 0.930 13 8 yes 1.593 1 7
1 34 LYS QG 121 no 100.0 97.4 0.011 0.011 0.000 6 2 no 0.309 0 0
1 36 LEU QB 28 no 100.0 23.7 1.248 5.264 4.016 18 12 no 0.061 0 0
1 36 LEU QD 10 no 100.0 100.0 23.708 23.710 0.002 24 13 no 0.103 0 0
1 37 ILE QG 113 yes 75.0 5.9 0.141 2.406 2.265 7 2 no 0.000 0 0
1 38 GLN QB 23 yes 100.0 98.6 0.391 0.397 0.006 19 10 no 0.221 0 0
1 38 GLN QE 67 no 100.0 99.7 0.066 0.067 0.000 11 5 no 0.043 0 0
1 38 GLN QG 61 no 100.0 99.4 1.103 1.109 0.006 11 2 no 0.116 0 0
1 39 ASP QB 102 no 90.0 85.6 0.001 0.001 0.000 8 2 no 0.103 0 0
1 40 GLN QB 40 no 100.0 100.0 0.029 0.029 0.000 15 5 no 0.281 0 0
1 40 GLN QE 7 yes 100.0 100.0 4.912 4.913 0.001 26 17 no 0.063 0 0
1 40 GLN QG 92 yes 100.0 98.9 0.103 0.104 0.001 9 4 no 0.082 0 0
1 41 LEU QB 31 no 100.0 99.9 1.213 1.214 0.001 17 6 no 0.075 0 0
1 41 LEU QD 8 no 100.0 99.8 7.806 7.822 0.016 25 14 no 0.063 0 0
1 42 GLN QB 32 no 100.0 96.0 3.657 3.810 0.153 17 9 yes 1.258 1 2
1 42 GLN QE 115 no 100.0 100.0 0.049 0.049 0.000 7 3 no 0.605 0 2
1 42 GLN QG 112 no 100.0 100.0 3.522 3.522 0.000 7 2 no 0.005 0 0
1 43 ILE QG 16 yes 100.0 87.8 1.898 2.160 0.262 21 10 no 0.263 0 0
1 44 PRO QB 35 yes 100.0 100.0 1.438 1.439 0.001 16 6 no 0.062 0 0
1 44 PRO QD 50 yes 100.0 100.0 0.316 0.316 0.000 14 7 no 0.000 0 0
1 44 PRO QG 55 no 100.0 100.0 0.821 0.821 0.000 13 6 no 0.024 0 0
1 45 ILE QG 34 yes 100.0 100.0 0.483 0.483 0.000 16 6 no 0.041 0 0
1 46 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASN QB 22 yes 100.0 76.8 3.786 4.928 1.142 19 9 no 0.038 0 0
1 47 ASN QD 15 no 100.0 48.1 0.904 1.879 0.975 22 17 no 0.062 0 0
1 48 GLN QB 109 no 90.0 77.9 0.182 0.234 0.052 8 4 no 0.008 0 0
1 48 GLN QE 5 yes 100.0 98.9 1.210 1.223 0.013 27 6 no 0.120 0 0
1 48 GLN QG 24 yes 100.0 99.8 0.590 0.591 0.001 18 3 no 0.088 0 0
1 50 LEU QB 96 no 100.0 99.9 1.892 1.894 0.002 9 5 no 0.123 0 0
1 50 LEU QD 30 no 65.0 21.6 1.627 7.549 5.922 17 5 yes 1.862 40 77
1 51 SER QB 11 no 100.0 89.4 1.392 1.557 0.164 23 12 no 0.033 0 0
1 53 ASN QB 38 no 95.0 79.8 0.001 0.001 0.000 15 2 no 0.119 0 0
1 53 ASN QD 130 no 100.0 100.0 0.482 0.482 0.000 5 2 no 0.000 0 0
1 54 ARG QB 101 no 100.0 99.9 1.608 1.609 0.001 8 2 no 0.075 0 0
1 54 ARG QD 140 no 45.0 17.8 0.031 0.173 0.143 3 0 no 0.879 0 3
1 54 ARG QG 73 no 90.0 45.2 1.327 2.935 1.608 10 2 no 0.467 0 0
1 55 ASN QB 65 yes 100.0 86.9 0.612 0.704 0.092 11 4 no 0.000 0 0
1 55 ASN QD 120 no 85.0 100.0 0.345 0.345 0.000 6 2 no 0.016 0 0
1 56 LEU QB 37 yes 100.0 100.0 0.178 0.178 0.000 16 11 no 0.000 0 0
1 56 LEU QD 1 no 55.0 20.9 4.070 19.521 15.450 44 14 yes 2.976 127 205
1 57 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 3 no 65.0 31.6 2.235 7.080 4.845 29 14 yes 1.647 16 55
1 58 LEU QB 76 no 70.0 78.7 0.023 0.030 0.006 10 4 no 0.220 0 0
1 58 LEU QD 49 no 70.0 4.7 0.150 3.164 3.014 14 7 yes 2.470 17 21
1 60 LYS QB 125 yes 100.0 32.6 0.584 1.794 1.210 5 1 no 0.000 0 0
1 60 LYS QD 137 no 80.0 78.3 0.180 0.230 0.050 4 2 no 0.556 0 1
1 60 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LYS QG 107 no 70.0 87.1 0.047 0.054 0.007 8 4 no 0.212 0 0
1 61 SER QB 64 no 65.0 50.2 2.100 4.185 2.085 11 4 yes 1.503 39 39
1 62 PRO QB 139 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.253 0 0
1 62 PRO QD 118 yes 100.0 97.9 0.287 0.293 0.006 6 1 no 0.000 0 0
1 62 PRO QG 129 yes 100.0 14.2 0.322 2.267 1.945 5 2 no 0.000 0 0
1 63 SER QB 141 no 80.0 90.2 0.057 0.063 0.006 3 1 no 0.158 0 0
1 64 ASP QB 43 no 100.0 100.0 0.419 0.419 0.000 14 0 no 0.030 0 0
1 65 PHE QB 84 yes 100.0 90.7 1.665 1.835 0.171 9 1 no 0.030 0 0
1 66 LEU QB 87 no 95.0 93.8 0.194 0.207 0.013 9 3 no 0.497 0 0
1 66 LEU QD 63 no 95.0 95.9 4.201 4.382 0.181 11 4 yes 1.311 2 3
1 68 PHE QB 45 no 100.0 92.0 2.210 2.402 0.192 14 5 no 0.071 0 0
1 70 ASP QB 128 no 15.0 10.7 0.034 0.316 0.282 5 2 no 0.039 0 0
1 71 MET QB 71 yes 100.0 86.5 0.411 0.475 0.064 11 6 no 0.000 0 0
1 71 MET QG 41 yes 75.0 99.0 2.373 2.396 0.024 15 6 no 0.270 0 0
1 73 ASP QB 27 yes 100.0 100.0 4.530 4.531 0.000 18 10 no 0.038 0 0
1 74 PRO QB 106 no 100.0 100.0 0.009 0.009 0.000 8 4 no 0.264 0 0
1 74 PRO QD 127 no 100.0 99.9 0.347 0.347 0.000 5 2 no 0.031 0 0
1 74 PRO QG 114 yes 100.0 99.3 2.987 3.007 0.020 7 3 no 0.630 0 1
1 75 ASN QB 105 yes 95.0 76.6 4.885 6.374 1.489 8 3 no 0.827 0 2
1 75 ASN QD 122 no 100.0 100.0 0.099 0.099 0.000 6 4 no 0.010 0 0
1 76 LEU QB 26 yes 100.0 100.0 0.864 0.864 0.000 18 9 no 0.000 0 0
1 76 LEU QD 13 yes 90.0 31.9 0.327 1.025 0.698 22 12 no 0.010 0 0
1 77 ARG QB 91 no 100.0 100.0 1.461 1.461 0.000 9 4 no 0.000 0 0
1 77 ARG QD 100 no 50.0 99.6 0.024 0.024 0.000 8 2 no 0.028 0 0
1 77 ARG QG 72 yes 100.0 100.0 0.216 0.216 0.000 10 0 no 0.000 0 0
1 78 ILE QG 116 no 100.0 100.0 0.695 0.695 0.000 6 0 no 0.000 0 0
1 79 SER QB 126 no 60.0 33.6 0.037 0.110 0.073 5 2 no 0.747 0 4
1 80 SER QB 46 no 100.0 100.0 0.544 0.544 0.000 14 6 no 0.003 0 0
1 81 LEU QB 90 no 100.0 99.9 3.730 3.732 0.002 9 4 no 0.048 0 0
1 81 LEU QD 21 no 90.0 82.1 3.150 3.837 0.687 19 9 yes 1.677 6 11
1 82 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 82 ASN QD 152 no 25.0 100.0 0.009 0.009 0.000 1 1 no 0.000 0 0
1 83 LEU QB 42 no 100.0 84.8 1.347 1.588 0.242 15 7 no 0.030 0 0
1 83 LEU QD 18 no 50.0 24.0 2.220 9.262 7.042 20 8 yes 2.526 61 76
1 85 HIS QB 81 no 100.0 100.0 0.447 0.447 0.000 9 0 no 0.019 0 0
1 86 GLY QA 133 no 100.0 99.9 0.067 0.067 0.000 4 0 no 0.529 0 1
1 87 SER QB 53 no 50.0 1.4 0.057 4.125 4.068 13 5 no 0.377 0 0
1 88 MET QB 123 no 100.0 98.5 0.874 0.888 0.014 5 1 no 0.179 0 0
1 88 MET QG 117 no 100.0 91.8 0.880 0.958 0.078 6 1 no 0.322 0 0
1 89 VAL QG 83 yes 75.0 69.3 4.313 6.222 1.909 9 1 yes 1.941 10 15
1 90 TYR QB 19 no 100.0 48.6 2.162 4.448 2.286 20 10 no 0.060 0 0
1 91 LEU QB 36 yes 100.0 82.2 7.367 8.965 1.598 16 10 no 0.064 0 0
1 91 LEU QD 4 no 100.0 98.6 20.269 20.548 0.279 28 12 no 0.067 0 0
1 93 TYR QB 75 no 100.0 100.0 2.214 2.214 0.000 10 3 no 0.008 0 0
1 94 GLU QB 86 no 100.0 100.0 2.750 2.751 0.000 9 3 no 0.038 0 0
1 94 GLU QG 85 yes 85.0 99.9 0.174 0.174 0.000 9 3 no 0.034 0 0
1 95 GLY QA 95 yes 90.0 97.6 1.354 1.387 0.034 9 5 no 0.495 0 0
1 96 GLU QB 119 no 65.0 97.2 0.097 0.100 0.003 6 2 no 0.138 0 0
1 96 GLU QG 89 no 60.0 5.1 0.027 0.524 0.497 9 4 no 0.301 0 0
1 97 ARG QB 59 no 100.0 100.0 0.060 0.060 0.000 12 7 no 0.075 0 0
1 97 ARG QD 48 no 95.0 91.9 1.307 1.423 0.116 14 7 no 0.620 0 1
1 97 ARG QG 51 yes 100.0 99.9 0.330 0.330 0.000 13 3 no 0.092 0 0
1 99 ILE QG 98 no 90.0 100.0 0.013 0.013 0.000 8 0 no 0.005 0 0
1 100 ARG QB 79 no 80.0 32.8 0.014 0.043 0.029 10 6 no 0.544 0 1
1 100 ARG QD 142 no 85.0 95.8 0.007 0.008 0.000 3 2 no 0.232 0 0
1 100 ARG QG 88 no 40.0 2.1 0.001 0.049 0.048 9 4 no 0.467 0 0
1 101 GLY QA 147 no 95.0 92.4 0.002 0.002 0.000 1 0 no 0.148 0 0
1 102 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLY QA 151 no 45.0 100.0 0.037 0.037 0.000 1 1 no 0.000 0 0
1 104 PRO QD 150 no 15.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
stop_
save_
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