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 |
|
|
402621 |
1wfn   |
10075 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 53
_Stereo_assign_list.Swap_percentage 40.2
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 18.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 122.244
_Stereo_assign_list.Total_e_high_states 597.411
_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 10 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LEU QD 124 no 80.0 40.8 0.013 0.033 0.019 3 2 no 0.573 0 1
1 11 VAL QG 110 no 20.0 64.8 0.077 0.118 0.042 5 0 no 0.244 0 0
1 12 ARG QB 111 no 45.0 26.6 0.041 0.153 0.112 5 2 no 0.733 0 5
1 12 ARG QG 118 no 85.0 96.8 0.112 0.115 0.004 4 2 no 0.152 0 0
1 14 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLU QB 103 yes 95.0 99.6 0.896 0.900 0.003 7 4 no 0.095 0 0
1 15 GLU QG 96 no 45.0 29.5 0.004 0.013 0.009 8 2 no 0.280 0 0
1 16 ASP QB 71 no 100.0 98.2 0.319 0.325 0.006 13 6 no 0.126 0 0
1 17 VAL QG 11 no 100.0 97.6 32.289 33.082 0.793 39 22 no 0.561 0 1
1 18 PRO QB 54 yes 100.0 55.9 0.848 1.516 0.668 14 6 no 0.099 0 0
1 18 PRO QD 21 no 45.0 40.6 0.850 2.092 1.242 20 7 no 0.607 0 3
1 18 PRO QG 68 yes 100.0 33.4 1.494 4.476 2.982 13 5 no 0.104 0 0
1 19 GLY QA 46 no 100.0 99.9 3.206 3.210 0.005 15 7 no 0.087 0 0
1 20 PRO QB 102 no 100.0 65.1 2.267 3.485 1.218 7 4 yes 1.044 1 37
1 20 PRO QD 88 no 100.0 100.0 1.568 1.568 0.000 10 6 no 0.048 0 0
1 21 VAL QG 8 no 100.0 97.9 35.455 36.215 0.759 42 19 no 0.149 0 0
1 22 GLY QA 98 no 100.0 81.2 0.219 0.269 0.051 8 4 yes 0.640 0 10
1 23 HIS QB 105 yes 80.0 38.0 8.383 22.087 13.703 6 2 yes 4.792 20 20
1 24 LEU QB 70 no 90.0 65.1 0.171 0.263 0.092 13 6 no 0.486 0 0
1 24 LEU QD 1 no 75.0 53.6 9.242 17.246 8.005 52 21 yes 2.006 45 87
1 25 SER QB 109 no 60.0 4.1 0.014 0.345 0.331 5 0 no 0.851 0 8
1 26 PHE QB 55 yes 100.0 89.9 0.653 0.726 0.073 14 7 no 0.081 0 0
1 27 SER QB 108 no 65.0 13.6 0.107 0.785 0.678 5 0 yes 1.450 10 13
1 28 GLU QB 123 yes 100.0 99.9 0.159 0.159 0.000 3 2 no 0.036 0 0
1 29 ILE QG 75 no 100.0 100.0 0.301 0.301 0.000 12 6 no 0.000 0 0
1 30 LEU QB 87 no 85.0 82.0 0.009 0.011 0.002 10 4 no 0.000 0 0
1 30 LEU QD 15 yes 75.0 72.3 14.248 19.712 5.464 22 7 yes 2.265 27 40
1 31 ASP QB 20 yes 100.0 100.0 0.999 0.999 0.000 20 6 no 0.053 0 0
1 33 SER QB 36 yes 100.0 64.8 1.717 2.651 0.934 16 7 yes 1.224 8 13
1 34 LEU QB 33 yes 100.0 59.1 0.449 0.760 0.311 17 8 no 0.184 0 0
1 34 LEU QD 3 yes 100.0 96.9 34.869 35.969 1.100 51 19 yes 1.380 2 2
1 35 LYS QB 45 yes 90.0 91.0 0.924 1.016 0.091 15 4 no 0.449 0 0
1 35 LYS QD 83 no 35.0 26.8 0.209 0.782 0.573 11 5 yes 1.009 1 11
1 35 LYS QG 61 no 50.0 15.6 0.258 1.656 1.397 13 2 yes 0.559 0 14
1 36 VAL QG 6 yes 90.0 84.6 29.983 35.456 5.473 47 13 yes 2.783 18 37
1 38 TRP QB 57 yes 100.0 84.0 1.392 1.657 0.265 14 8 no 0.081 0 0
1 39 GLN QB 32 yes 100.0 34.5 0.696 2.016 1.320 17 6 no 0.165 0 0
1 39 GLN QE 127 no 70.0 18.1 2.446 13.483 11.036 2 1 yes 4.175 19 20
1 40 GLU QB 28 no 100.0 52.9 3.769 7.123 3.354 18 13 no 0.289 0 0
1 41 PRO QB 51 yes 100.0 99.8 0.519 0.520 0.001 14 4 no 0.092 0 0
1 41 PRO QD 19 yes 100.0 93.3 2.169 2.324 0.155 21 15 no 0.289 0 0
1 41 PRO QG 24 no 100.0 77.1 3.572 4.633 1.061 19 9 no 0.317 0 0
1 42 GLY QA 121 no 75.0 92.6 0.633 0.683 0.051 3 0 no 0.240 0 0
1 43 GLU QB 117 no 75.0 97.9 0.076 0.078 0.002 4 2 no 0.558 0 3
1 44 LYS QB 82 yes 100.0 99.9 1.482 1.484 0.002 11 4 no 0.079 0 0
1 44 LYS QD 94 no 50.0 5.3 0.037 0.697 0.660 9 4 no 0.345 0 0
1 44 LYS QE 29 no 90.0 25.3 0.258 1.020 0.762 18 15 no 0.214 0 0
1 44 LYS QG 39 yes 100.0 90.9 3.751 4.128 0.377 16 9 no 0.278 0 0
1 45 ASN QB 104 yes 100.0 97.2 3.864 3.975 0.111 6 2 no 0.515 0 3
1 45 ASN QD 92 no 75.0 70.1 0.251 0.358 0.107 9 3 no 0.558 0 3
1 46 GLY QA 91 yes 100.0 92.0 1.787 1.943 0.156 9 2 no 0.116 0 0
1 47 ILE QG 90 no 90.0 72.8 2.087 2.865 0.778 9 2 yes 1.147 2 18
1 48 LEU QB 37 yes 100.0 96.8 0.957 0.988 0.032 16 8 no 0.278 0 0
1 48 LEU QD 4 no 45.0 0.9 0.154 17.845 17.690 51 30 yes 2.339 100 183
1 50 GLY QA 50 yes 100.0 99.5 1.897 1.906 0.010 14 4 no 0.136 0 0
1 51 TYR QB 44 yes 100.0 100.0 3.261 3.262 0.001 15 3 no 0.051 0 0
1 52 ARG QB 76 no 100.0 99.4 0.531 0.534 0.003 11 0 no 0.092 0 0
1 52 ARG QD 101 no 85.0 55.6 0.050 0.091 0.040 7 0 no 0.481 0 0
1 52 ARG QG 100 no 100.0 98.0 0.073 0.075 0.001 7 0 no 0.451 0 0
1 53 ILE QG 48 yes 100.0 100.0 1.697 1.697 0.000 14 3 no 0.049 0 0
1 54 SER QB 47 yes 100.0 33.0 0.502 1.521 1.020 15 10 yes 1.392 6 20
1 55 TRP QB 53 yes 100.0 31.6 0.120 0.378 0.259 14 6 no 0.049 0 0
1 56 GLU QB 62 no 100.0 99.9 1.080 1.081 0.001 13 3 no 0.085 0 0
1 56 GLU QG 72 no 95.0 91.5 0.623 0.681 0.058 12 0 no 0.957 0 1
1 57 GLU QB 52 no 100.0 93.3 0.875 0.938 0.063 14 6 no 0.425 0 0
1 57 GLU QG 40 no 65.0 76.9 0.549 0.715 0.165 15 0 yes 1.187 2 25
1 58 TYR QB 60 yes 100.0 98.8 1.994 2.019 0.025 13 1 no 0.186 0 0
1 59 ASN QB 85 no 30.0 86.0 0.037 0.043 0.006 10 3 no 0.345 0 0
1 59 ASN QD 122 yes 75.0 98.1 0.147 0.149 0.003 3 2 no 0.128 0 0
1 60 ARG QB 95 no 100.0 98.3 0.062 0.063 0.001 9 6 no 0.425 0 0
1 60 ARG QD 84 no 60.0 35.9 0.006 0.018 0.011 11 8 no 0.155 0 0
1 60 ARG QG 126 no 100.0 57.1 0.012 0.021 0.009 2 0 no 0.315 0 0
1 62 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 ASN QD 130 yes 95.0 98.9 0.391 0.395 0.004 1 0 no 0.291 0 0
1 64 ARG QB 74 no 75.0 91.2 0.024 0.027 0.002 12 4 no 0.156 0 0
1 64 ARG QD 59 yes 75.0 68.9 0.185 0.268 0.083 14 10 no 0.648 0 4
1 64 ARG QG 93 yes 85.0 54.2 0.303 0.559 0.256 9 4 yes 1.529 2 3
1 65 VAL QG 13 yes 75.0 46.5 3.058 6.573 3.515 25 0 yes 2.236 27 45
1 67 HIS QB 79 yes 100.0 99.9 0.320 0.321 0.000 11 2 no 0.047 0 0
1 68 TYR QB 107 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.293 0 0
1 69 LEU QD 10 no 100.0 98.0 24.615 25.127 0.512 39 9 no 0.529 0 2
1 70 PRO QB 66 yes 100.0 99.8 3.002 3.009 0.007 13 4 no 0.115 0 0
1 70 PRO QD 49 no 100.0 100.0 0.064 0.064 0.000 14 4 no 0.302 0 0
1 71 ASN QB 38 no 100.0 35.7 0.658 1.843 1.184 16 9 no 0.062 0 0
1 71 ASN QD 115 no 60.0 97.0 0.009 0.009 0.000 4 0 no 0.047 0 0
1 72 VAL QG 27 no 100.0 100.0 5.222 5.222 0.000 18 5 no 0.037 0 0
1 74 LEU QB 65 yes 100.0 100.0 0.169 0.169 0.000 13 4 no 0.000 0 0
1 74 LEU QD 9 no 100.0 77.8 14.656 18.846 4.190 40 13 yes 1.001 1 79
1 75 GLU QB 42 yes 100.0 99.0 2.461 2.486 0.024 15 2 no 0.321 0 0
1 75 GLU QG 31 no 100.0 88.9 3.267 3.676 0.409 17 2 yes 1.496 2 9
1 76 TYR QB 22 no 100.0 76.4 2.481 3.246 0.766 19 7 no 0.359 0 0
1 77 ARG QB 64 yes 100.0 96.7 1.886 1.950 0.064 13 4 no 0.293 0 0
1 77 ARG QD 69 no 65.0 65.2 0.648 0.994 0.346 13 6 no 0.629 0 7
1 77 ARG QG 80 yes 100.0 74.9 0.354 0.473 0.119 11 3 no 0.784 0 3
1 78 VAL QG 5 yes 85.0 75.3 25.718 34.139 8.421 50 13 yes 2.242 35 68
1 80 GLY QA 125 no 45.0 80.2 0.003 0.004 0.001 2 0 no 0.112 0 0
1 81 LEU QB 81 no 95.0 100.0 0.576 0.576 0.000 11 4 no 0.000 0 0
1 81 LEU QD 7 no 100.0 99.5 29.336 29.473 0.136 43 15 no 0.173 0 0
1 84 LEU QB 97 no 100.0 98.7 1.043 1.056 0.014 8 4 no 0.160 0 0
1 84 LEU QD 16 no 100.0 98.1 18.039 18.385 0.346 22 11 no 0.072 0 0
1 87 TYR QB 73 yes 100.0 98.3 3.718 3.784 0.066 12 1 no 0.694 0 1
1 89 ILE QG 14 no 100.0 67.1 4.266 6.360 2.094 24 9 yes 1.097 5 49
1 90 GLU QB 35 no 100.0 77.1 1.761 2.283 0.522 16 7 no 0.140 0 0
1 90 GLU QG 25 no 100.0 96.0 0.334 0.348 0.014 18 4 no 0.219 0 0
1 91 VAL QG 2 yes 100.0 93.6 41.432 44.248 2.815 51 15 no 0.596 0 2
1 94 MET QB 77 no 100.0 97.3 0.043 0.044 0.001 11 1 no 0.270 0 0
1 94 MET QG 30 yes 100.0 89.5 3.369 3.763 0.394 17 2 no 0.110 0 0
1 96 SER QB 114 no 25.0 44.8 0.001 0.002 0.001 4 0 no 0.092 0 0
1 97 LYS QB 78 yes 95.0 64.7 0.187 0.288 0.102 11 2 no 0.561 0 1
1 97 LYS QG 63 no 85.0 61.1 0.127 0.208 0.081 13 4 no 0.597 0 1
1 98 GLY QA 112 no 100.0 99.7 0.059 0.059 0.000 5 3 no 0.446 0 0
1 99 GLN QB 89 no 100.0 98.1 1.050 1.070 0.020 9 2 no 0.147 0 0
1 99 GLN QE 113 no 85.0 100.0 0.011 0.011 0.000 5 4 no 0.000 0 0
1 99 GLN QG 86 yes 100.0 99.0 0.581 0.587 0.006 10 4 no 0.100 0 0
1 100 GLY QA 58 no 100.0 82.8 5.044 6.089 1.045 14 10 no 0.607 0 3
1 101 GLN QE 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 101 GLN QG 56 yes 100.0 98.0 0.415 0.423 0.008 14 8 no 0.211 0 0
1 102 VAL QG 12 yes 100.0 99.0 8.744 8.830 0.086 32 14 no 0.182 0 0
1 103 SER QB 18 yes 100.0 98.8 2.586 2.618 0.032 21 9 no 0.102 0 0
1 105 SER QB 17 no 95.0 60.7 4.022 6.627 2.605 21 5 yes 1.603 20 42
1 107 ILE QG 26 yes 95.0 91.7 7.044 7.679 0.635 18 5 yes 2.323 2 7
1 108 SER QB 41 no 100.0 28.0 0.312 1.114 0.802 15 2 no 0.563 0 10
1 109 SER QB 43 no 100.0 87.5 2.011 2.298 0.286 15 3 yes 0.698 0 12
1 110 GLY QA 67 no 100.0 99.5 0.932 0.936 0.005 13 5 no 0.213 0 0
1 111 VAL QG 23 yes 100.0 83.5 15.976 19.125 3.149 19 9 no 0.152 0 0
1 112 PRO QB 106 no 100.0 29.2 0.011 0.038 0.027 6 4 no 0.172 0 0
1 112 PRO QD 34 yes 100.0 95.5 0.337 0.353 0.016 17 9 no 0.164 0 0
1 112 PRO QG 119 no 100.0 100.0 0.064 0.064 0.000 3 0 no 0.000 0 0
1 113 PRO QB 116 yes 100.0 77.3 4.289 5.548 1.259 4 2 no 0.152 0 0
1 113 PRO QD 99 yes 100.0 98.8 2.142 2.168 0.026 8 6 no 0.172 0 0
1 115 GLY QA 129 no 30.0 83.3 0.039 0.046 0.008 1 0 no 0.393 0 0
stop_
save_
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