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 |
|
|
403624 |
1wlx   |
6013 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wlx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 12.7
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 21.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.314
_Stereo_assign_list.Total_e_high_states 149.090
_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 4 GLU QG 104 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.283 0 0
1 5 LYS QG 114 no 45.0 43.8 0.089 0.204 0.115 3 0 yes 1.080 1 2
1 6 GLN QB 113 no 40.0 86.1 0.046 0.053 0.007 3 0 no 0.271 0 0
1 6 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 GLN QG 45 no 50.0 34.6 0.033 0.096 0.063 8 4 no 0.564 0 2
1 7 LEU QB 103 no 65.0 14.2 0.015 0.108 0.093 4 0 no 0.387 0 0
1 7 LEU QD 102 no 60.0 60.3 0.217 0.360 0.143 4 0 yes 0.970 0 10
1 8 GLU QB 101 no 60.0 7.4 0.005 0.065 0.061 4 0 no 0.527 0 2
1 10 ILE QG 71 yes 100.0 70.6 6.698 9.482 2.784 5 0 yes 1.774 20 20
1 12 GLN QB 44 no 95.0 25.9 0.058 0.226 0.167 8 4 no 0.356 0 0
1 12 GLN QE 25 no 70.0 42.8 0.190 0.443 0.253 11 8 yes 1.030 1 4
1 12 GLN QG 52 no 55.0 12.3 0.008 0.064 0.056 7 4 no 0.499 0 0
1 13 LEU QD 22 yes 85.0 83.0 2.632 3.172 0.540 11 0 yes 1.487 4 9
1 14 HIS QB 20 no 90.0 64.2 0.024 0.037 0.013 12 0 no 0.366 0 0
1 15 LEU QB 62 yes 80.0 88.6 0.496 0.560 0.064 6 0 no 0.508 0 1
1 16 GLU QB 61 no 100.0 85.5 0.096 0.112 0.016 6 0 no 0.186 0 0
1 17 TYR QB 8 yes 100.0 60.0 0.518 0.864 0.345 15 0 no 0.515 0 3
1 19 LYS QB 100 no 100.0 98.0 0.036 0.036 0.001 4 0 no 0.077 0 0
1 20 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QG 112 no 75.0 83.1 0.059 0.071 0.012 3 0 no 0.256 0 0
1 23 PRO QB 126 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 23 PRO QD 60 no 35.0 87.6 0.021 0.024 0.003 6 0 no 0.119 0 0
1 23 PRO QG 98 no 100.0 90.7 0.100 0.110 0.010 4 0 no 0.417 0 0
1 24 PHE QB 19 no 95.0 28.9 0.043 0.149 0.106 12 0 no 0.397 0 0
1 25 ASN QB 32 no 95.0 59.6 0.041 0.069 0.028 10 4 no 0.418 0 0
1 25 ASN QD 31 no 100.0 50.7 0.502 0.990 0.488 10 4 yes 0.787 0 19
1 26 ASN QB 30 no 100.0 65.4 0.217 0.332 0.115 10 4 no 0.377 0 0
1 26 ASN QD 24 no 100.0 93.4 0.254 0.272 0.018 11 4 no 0.173 0 0
1 27 TRP QB 18 yes 100.0 39.0 0.566 1.451 0.885 12 0 yes 0.754 0 31
1 28 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 MET QG 38 no 80.0 77.2 1.006 1.303 0.298 8 0 yes 1.784 2 5
1 29 GLU QB 97 no 85.0 61.5 0.038 0.062 0.024 4 0 no 0.556 0 1
1 32 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 GLU QB 96 no 50.0 26.8 0.077 0.288 0.210 4 0 no 0.714 0 8
1 34 ASP QB 59 no 25.0 89.0 0.010 0.011 0.001 6 0 no 0.110 0 0
1 35 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QD 5 no 100.0 99.4 10.339 10.399 0.060 19 2 no 0.373 0 0
1 36 GLN QB 43 no 75.0 33.5 0.144 0.430 0.286 8 4 no 0.802 0 6
1 36 GLN QE 11 no 100.0 38.9 0.200 0.513 0.314 14 4 no 0.802 0 6
1 37 ASP QB 58 no 90.0 41.4 0.003 0.006 0.004 6 0 no 0.200 0 0
1 39 PHE QB 14 no 55.0 4.4 0.064 1.471 1.407 13 5 yes 0.909 0 35
1 40 ILE QG 57 no 90.0 12.6 0.020 0.161 0.141 6 0 yes 1.048 1 1
1 42 HIS QB 37 yes 95.0 87.7 0.308 0.351 0.043 8 0 no 0.646 0 1
1 44 ILE QG 74 no 45.0 44.9 0.125 0.278 0.153 5 1 no 0.981 0 3
1 45 GLU QB 124 no 95.0 75.7 0.084 0.111 0.027 2 0 no 0.254 0 0
1 45 GLU QG 123 no 35.0 26.8 0.006 0.023 0.017 2 0 no 0.315 0 0
1 46 GLU QB 122 no 95.0 92.3 0.036 0.039 0.003 2 0 no 0.246 0 0
1 46 GLU QG 94 no 85.0 91.9 0.133 0.145 0.012 4 0 no 0.225 0 0
1 48 GLU QB 93 no 70.0 27.6 0.011 0.042 0.030 4 0 no 0.283 0 0
1 48 GLU QG 110 no 15.0 51.4 0.018 0.035 0.017 3 0 no 0.234 0 0
1 50 LEU QB 42 no 95.0 68.3 0.043 0.062 0.020 8 4 no 0.091 0 0
1 50 LEU QD 2 no 85.0 79.9 12.106 15.143 3.038 27 7 yes 2.672 18 48
1 54 HIS QB 29 no 100.0 81.0 0.003 0.004 0.001 10 2 no 0.198 0 0
1 55 ASP QB 56 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.204 0 0
1 56 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 GLN QG 51 no 35.0 43.9 0.035 0.081 0.045 7 4 no 0.523 0 1
1 57 PHE QB 33 no 65.0 68.8 0.222 0.322 0.101 9 0 yes 1.229 1 11
1 58 LYS QB 92 no 20.0 96.0 0.008 0.008 0.000 4 0 no 0.073 0 0
1 61 LEU QD 3 no 100.0 65.7 4.413 6.716 2.303 23 4 yes 1.889 18 20
1 62 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 55 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.195 0 0
1 65 ASP QB 28 no 100.0 91.2 0.578 0.634 0.056 10 0 no 0.284 0 0
1 66 ARG QB 90 no 75.0 43.6 0.017 0.039 0.022 4 0 no 0.392 0 0
1 67 GLU QB 89 no 60.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 68 ARG QB 48 no 85.0 87.6 0.051 0.058 0.007 7 1 no 0.429 0 0
1 68 ARG QG 88 no 100.0 13.6 0.001 0.004 0.004 4 0 no 0.151 0 0
1 69 GLU QB 87 yes 95.0 97.4 0.133 0.137 0.004 4 0 no 0.120 0 0
1 72 LEU QB 86 no 40.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 74 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 HIS QB 13 yes 100.0 51.4 0.179 0.347 0.169 13 0 no 0.465 0 0
1 77 GLU QB 85 no 65.0 47.7 0.039 0.081 0.042 4 0 no 0.513 0 2
1 79 GLN QB 23 no 100.0 74.9 1.420 1.896 0.475 11 4 yes 1.144 2 6
1 79 GLN QE 12 no 100.0 77.1 3.731 4.839 1.108 14 5 yes 1.510 8 22
1 80 ARG QB 84 no 80.0 16.6 0.043 0.256 0.214 4 0 no 0.512 0 3
1 80 ARG QG 73 no 85.0 59.8 3.407 5.695 2.288 5 1 yes 2.772 13 21
1 81 ILE QG 63 yes 95.0 96.1 0.139 0.145 0.006 6 1 no 0.179 0 0
1 83 GLU QB 83 no 100.0 46.7 0.160 0.343 0.183 4 0 no 0.640 0 1
1 83 GLU QG 72 no 45.0 6.4 0.087 1.347 1.261 5 1 yes 1.068 6 25
1 85 ASN QB 50 no 60.0 84.8 0.274 0.323 0.049 7 4 no 0.872 0 1
1 85 ASN QD 7 yes 100.0 87.4 0.499 0.571 0.072 16 4 no 0.327 0 0
1 86 HIS QB 82 no 95.0 85.5 0.061 0.071 0.010 4 0 no 0.318 0 0
1 88 LYS QG 81 yes 75.0 55.7 0.123 0.222 0.098 4 0 no 0.824 0 3
1 89 LEU QB 119 no 100.0 99.3 0.030 0.030 0.000 2 0 no 0.463 0 0
1 91 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QB 54 no 60.0 40.7 0.106 0.262 0.155 6 0 no 0.731 0 7
1 94 PRO QB 70 no 100.0 73.1 4.922 6.734 1.812 5 0 yes 1.841 13 18
1 94 PRO QD 69 no 75.0 35.7 0.272 0.763 0.491 5 0 yes 1.515 5 6
1 94 PRO QG 47 no 100.0 97.6 1.716 1.758 0.041 7 0 no 0.437 0 0
1 95 TYR QB 17 no 100.0 5.9 0.062 1.060 0.997 12 0 yes 0.824 0 40
1 98 VAL QG 27 no 100.0 21.9 1.960 8.946 6.986 10 0 yes 2.374 38 68
1 100 PRO QD 26 no 100.0 88.1 0.702 0.797 0.094 10 0 no 0.633 0 3
1 101 GLN QB 68 no 80.0 43.0 3.519 8.182 4.663 5 0 yes 3.151 20 21
1 101 GLN QE 115 no 20.0 100.0 0.001 0.001 0.000 3 3 no 0.000 0 0
1 101 GLN QG 75 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 103 ILE QG 39 no 60.0 7.8 0.044 0.560 0.516 8 1 yes 0.779 0 21
1 104 ASN QB 34 no 85.0 25.9 0.000 0.000 0.000 9 3 no 0.091 0 0
1 104 ASN QD 64 no 100.0 99.5 1.218 1.224 0.006 6 3 no 0.151 0 0
1 106 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 TRP QB 16 yes 100.0 18.9 0.109 0.575 0.466 12 0 no 0.446 0 0
1 108 GLU QB 79 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.196 0 0
1 108 GLU QG 109 no 75.0 94.3 0.512 0.543 0.031 3 0 no 0.450 0 0
1 109 LYS QG 108 no 60.0 34.3 0.067 0.195 0.128 3 0 no 0.747 0 6
1 110 VAL QG 4 yes 100.0 62.2 5.324 8.562 3.238 19 2 yes 2.304 20 20
1 111 GLN QE 6 no 45.0 12.4 0.006 0.052 0.045 17 8 no 0.324 0 0
1 111 GLN QG 21 no 95.0 80.0 0.143 0.179 0.036 12 4 no 0.335 0 0
1 112 GLN QB 41 no 100.0 65.2 0.030 0.046 0.016 8 4 no 0.160 0 0
1 112 GLN QE 46 no 60.0 98.7 0.056 0.057 0.001 8 8 no 0.119 0 0
1 112 GLN QG 49 no 100.0 0.0 0.000 0.007 0.007 7 4 no 0.243 0 0
1 113 LEU QB 78 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 114 VAL QG 9 no 65.0 42.4 1.411 3.330 1.919 14 0 yes 2.052 24 42
1 115 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 67 no 100.0 100.0 0.308 0.308 0.000 5 0 no 0.000 0 0
1 118 ASP QB 36 no 80.0 99.1 0.066 0.066 0.001 8 0 no 0.111 0 0
1 121 LEU QB 77 yes 100.0 100.0 0.207 0.207 0.000 4 0 no 0.000 0 0
1 121 LEU QD 1 no 100.0 84.0 20.695 24.651 3.955 28 4 yes 1.631 31 74
1 122 LEU QB 76 no 55.0 55.3 0.006 0.011 0.005 4 0 no 0.175 0 0
1 124 GLU QB 35 no 100.0 90.2 0.070 0.078 0.008 8 0 no 0.427 0 0
1 125 GLN QE 10 yes 95.0 14.9 0.347 2.323 1.977 14 4 yes 1.337 15 20
1 125 GLN QG 40 yes 100.0 73.1 0.470 0.643 0.173 8 4 no 0.368 0 0
1 128 GLN QB 105 no 90.0 93.5 0.048 0.051 0.003 4 2 no 0.372 0 0
1 128 GLN QE 15 no 100.0 97.1 1.026 1.057 0.031 13 6 no 0.351 0 0
1 128 GLN QG 66 no 40.0 23.6 0.010 0.042 0.032 6 4 no 0.395 0 0
1 129 GLN QB 116 no 65.0 48.5 0.150 0.310 0.160 2 0 no 0.745 0 5
1 129 GLN QE 53 no 100.0 72.9 0.618 0.848 0.230 7 5 no 0.981 0 2
1 129 GLN QG 65 no 70.0 71.8 0.146 0.203 0.057 6 4 no 0.509 0 2
stop_
save_
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