NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403371 |
1wjn   |
10091 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 27.6
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 33.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 81.893
_Stereo_assign_list.Total_e_high_states 640.297
_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 7 GLY QA 106 no 100.0 97.3 0.013 0.014 0.000 6 0 no 0.292 0 0
1 8 GLN QB 109 no 100.0 37.1 0.096 0.258 0.162 6 2 no 0.512 0 1
1 8 GLN QE 134 yes 95.0 99.8 0.307 0.308 0.001 2 1 no 0.080 0 0
1 9 LEU QB 41 no 100.0 98.7 3.491 3.536 0.045 14 9 no 0.363 0 0
1 9 LEU QD 6 yes 80.0 79.0 20.883 26.449 5.566 28 17 yes 1.826 33 95
1 10 LEU QB 25 no 100.0 100.0 0.967 0.967 0.000 16 6 no 0.000 0 0
1 10 LEU QD 7 no 100.0 96.7 26.487 27.384 0.896 27 12 yes 0.966 0 15
1 12 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 12 LEU QD 8 no 100.0 98.9 18.195 18.390 0.196 26 9 no 0.654 0 5
1 13 LYS QD 121 no 50.0 40.3 0.032 0.079 0.047 3 0 no 0.656 0 3
1 13 LYS QG 57 no 70.0 25.4 0.663 2.608 1.944 11 2 yes 1.463 4 18
1 14 ILE QG 81 no 95.0 86.9 0.196 0.226 0.030 9 2 no 0.265 0 0
1 15 LYS QB 34 yes 100.0 87.2 3.657 4.195 0.538 14 2 yes 0.871 0 19
1 15 LYS QG 88 yes 100.0 99.7 3.602 3.611 0.009 8 1 no 0.328 0 0
1 16 CYS QB 15 no 75.0 39.2 0.420 1.069 0.649 21 12 yes 1.263 1 18
1 17 SER QB 74 no 70.0 36.5 1.025 2.808 1.783 10 7 yes 1.188 2 10
1 18 ASN QB 133 no 15.0 65.6 0.009 0.014 0.005 2 1 no 0.217 0 0
1 18 ASN QD 132 no 10.0 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0
1 19 GLN QB 73 no 95.0 52.6 0.263 0.500 0.237 10 7 no 0.480 0 0
1 19 GLN QE 126 no 50.0 100.0 0.013 0.013 0.000 3 3 no 0.000 0 0
1 19 GLN QG 47 yes 85.0 56.1 1.156 2.060 0.904 13 6 yes 2.017 5 20
1 20 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 97 no 100.0 99.1 0.912 0.921 0.009 7 1 no 0.259 0 0
1 21 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QG 112 no 45.0 67.3 0.007 0.010 0.003 5 0 no 0.145 0 0
1 22 ARG QB 69 yes 85.0 61.7 0.258 0.418 0.160 10 5 no 0.125 0 0
1 22 ARG QD 75 no 70.0 52.6 0.287 0.546 0.259 10 8 no 0.480 0 0
1 24 ILE QG 80 yes 95.0 58.6 0.470 0.802 0.332 9 2 no 0.884 0 3
1 25 LEU QB 52 no 100.0 99.9 4.004 4.009 0.005 12 3 no 0.042 0 0
1 25 LEU QD 42 no 55.0 49.6 1.790 3.606 1.816 13 3 yes 2.140 24 42
1 26 GLU QG 33 no 40.0 7.5 0.082 1.100 1.018 14 2 yes 2.215 5 7
1 27 LYS QB 59 yes 100.0 79.3 0.857 1.081 0.224 11 3 no 0.696 0 4
1 27 LYS QE 94 yes 75.0 11.9 0.150 1.261 1.111 8 5 yes 1.452 6 18
1 28 GLN QB 68 no 100.0 81.2 2.231 2.749 0.517 10 5 no 0.063 0 0
1 28 GLN QE 115 no 85.0 57.6 0.135 0.235 0.100 5 3 no 0.052 0 0
1 28 GLN QG 24 yes 100.0 76.4 3.931 5.144 1.213 16 5 no 0.594 0 3
1 29 LEU QB 49 yes 100.0 91.0 0.728 0.800 0.072 13 10 no 0.320 0 0
1 29 LEU QD 17 no 100.0 83.6 5.273 6.304 1.031 20 11 yes 1.065 2 14
1 30 PRO QB 62 yes 100.0 99.3 3.204 3.225 0.022 11 5 no 0.448 0 0
1 30 PRO QD 22 yes 100.0 68.5 4.347 6.351 2.004 18 13 yes 1.180 16 20
1 30 PRO QG 100 no 100.0 54.1 1.301 2.407 1.105 7 4 yes 0.794 0 16
1 31 ASP QB 12 no 90.0 56.5 3.132 5.541 2.409 22 11 yes 1.985 18 47
1 32 SER QB 92 no 60.0 36.1 0.012 0.034 0.021 8 4 no 0.448 0 0
1 33 MET QB 84 no 100.0 97.7 1.102 1.127 0.025 9 7 no 0.320 0 0
1 33 MET QG 10 no 100.0 72.2 3.251 4.506 1.255 24 9 no 0.539 0 1
1 35 VAL QG 3 no 100.0 97.0 46.527 47.985 1.458 36 11 yes 1.324 1 12
1 36 GLN QB 78 yes 100.0 94.2 1.608 1.707 0.099 9 1 no 0.516 0 3
1 36 GLN QE 125 no 35.0 9.2 0.057 0.625 0.567 3 3 no 0.384 0 0
1 36 GLN QG 58 no 85.0 48.7 0.073 0.150 0.077 11 3 no 0.719 0 2
1 37 LYS QB 44 no 100.0 96.1 0.709 0.738 0.029 13 4 no 0.291 0 0
1 37 LYS QG 76 no 100.0 99.8 0.030 0.030 0.000 9 0 no 0.259 0 0
1 38 VAL QG 16 no 100.0 99.1 42.500 42.894 0.394 20 6 yes 0.708 0 11
1 39 LYS QB 27 no 95.0 74.7 0.091 0.122 0.031 16 10 no 0.317 0 0
1 39 LYS QD 108 no 95.0 98.7 0.059 0.060 0.001 6 1 no 0.447 0 0
1 39 LYS QE 20 no 95.0 95.6 0.406 0.425 0.019 19 12 no 0.120 0 0
1 39 LYS QG 79 yes 100.0 84.7 3.906 4.612 0.706 9 2 yes 1.873 5 8
1 40 GLY QA 71 yes 100.0 99.6 1.184 1.189 0.005 10 6 no 0.317 0 0
1 41 LEU QB 64 yes 100.0 74.6 0.370 0.496 0.126 10 3 no 0.253 0 0
1 41 LEU QD 37 no 100.0 44.0 0.483 1.098 0.615 14 5 yes 0.810 0 20
1 42 LEU QB 87 no 100.0 98.9 3.866 3.910 0.044 8 1 no 0.431 0 0
1 42 LEU QD 107 no 100.0 83.5 6.197 7.418 1.221 6 1 yes 1.265 11 23
1 44 ARG QD 105 no 90.0 64.8 0.004 0.006 0.002 6 0 no 0.154 0 0
1 44 ARG QG 104 no 85.0 51.4 0.040 0.079 0.038 6 0 no 0.354 0 0
1 45 LEU QB 91 no 70.0 77.4 0.161 0.208 0.047 8 2 no 0.305 0 0
1 45 LEU QD 90 yes 75.0 73.1 0.952 1.303 0.351 8 2 no 0.777 0 14
1 46 LEU QB 39 no 100.0 99.9 1.288 1.289 0.001 14 6 no 0.108 0 0
1 46 LEU QD 19 no 100.0 95.6 7.899 8.266 0.367 19 7 yes 0.707 0 15
1 47 LYS QB 114 no 20.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 48 VAL QG 2 no 100.0 100.0 24.706 24.708 0.002 42 21 no 0.108 0 0
1 49 PRO QB 103 no 100.0 91.6 0.070 0.076 0.006 6 0 no 0.583 0 1
1 49 PRO QD 46 yes 100.0 90.5 3.101 3.426 0.324 13 6 yes 1.045 1 6
1 49 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 50 VAL QG 11 yes 100.0 97.9 23.424 23.918 0.495 22 8 no 0.736 0 4
1 51 SER QB 113 yes 80.0 70.5 0.275 0.390 0.115 5 1 no 0.736 0 4
1 52 GLU QB 61 yes 100.0 100.0 0.206 0.206 0.000 11 5 no 0.000 0 0
1 52 GLU QG 98 no 55.0 1.9 0.009 0.473 0.464 7 2 no 0.968 0 10
1 53 LEU QB 32 no 100.0 86.7 0.879 1.014 0.135 15 8 no 0.497 0 0
1 53 LEU QD 4 no 100.0 99.9 28.098 28.128 0.030 33 12 no 0.195 0 0
1 54 LEU QB 123 no 100.0 99.1 0.098 0.099 0.001 3 1 no 0.122 0 0
1 54 LEU QD 40 no 85.0 80.1 14.210 17.746 3.535 14 7 yes 2.838 19 32
1 55 LEU QB 45 yes 100.0 62.8 0.478 0.762 0.283 13 5 no 0.468 0 0
1 56 SER QB 14 yes 100.0 73.8 4.043 5.477 1.434 21 6 yes 1.081 3 40
1 57 TYR QB 26 no 100.0 38.2 1.084 2.837 1.753 16 10 yes 1.271 12 20
1 58 GLU QB 66 yes 100.0 97.2 0.275 0.283 0.008 10 4 no 0.055 0 0
1 58 GLU QG 60 yes 100.0 38.3 1.434 3.743 2.309 11 4 yes 1.220 7 30
1 59 SER QB 28 no 40.0 4.7 0.088 1.860 1.772 15 2 yes 1.495 12 39
1 61 LYS QB 86 no 70.0 26.9 0.105 0.390 0.285 8 0 yes 0.938 0 11
1 62 MET QB 83 yes 90.0 72.6 3.612 4.976 1.363 9 3 yes 2.249 3 18
1 62 MET QG 120 yes 90.0 92.1 0.119 0.130 0.010 4 1 no 0.416 0 0
1 63 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QD 118 no 100.0 99.4 1.702 1.712 0.010 4 0 no 0.179 0 0
1 65 ARG QB 89 no 80.0 68.4 0.307 0.449 0.142 8 2 no 0.416 0 0
1 65 ARG QG 102 no 90.0 83.9 0.019 0.023 0.004 6 0 no 0.284 0 0
1 66 GLU QG 82 no 55.0 7.4 0.007 0.092 0.085 9 3 no 0.448 0 0
1 67 ILE QG 85 yes 100.0 98.5 0.279 0.283 0.004 8 0 no 0.197 0 0
1 68 GLU QG 77 no 70.0 25.0 0.318 1.270 0.953 9 1 yes 1.100 2 28
1 69 LEU QB 70 no 90.0 93.9 0.053 0.056 0.003 10 6 no 0.000 0 0
1 69 LEU QD 1 no 100.0 88.2 21.526 24.395 2.869 43 16 yes 2.194 20 32
1 70 GLU QB 111 no 25.0 94.9 0.000 0.000 0.000 5 0 no 0.012 0 0
1 71 ASN QB 63 yes 95.0 99.2 0.613 0.617 0.005 11 6 no 0.179 0 0
1 71 ASN QD 95 no 55.0 10.1 0.052 0.513 0.461 8 6 yes 1.211 2 13
1 73 LEU QD 51 no 85.0 81.8 8.190 10.012 1.822 12 2 yes 2.476 7 30
1 74 GLN QB 38 no 100.0 100.0 2.094 2.094 0.000 14 6 no 0.000 0 0
1 74 GLN QE 116 no 85.0 62.9 0.578 0.918 0.340 5 4 no 0.529 0 1
1 74 GLN QG 48 no 100.0 97.4 1.527 1.567 0.041 13 7 no 0.150 0 0
1 75 PRO QB 50 no 100.0 95.6 1.563 1.635 0.072 12 0 no 0.326 0 0
1 75 PRO QD 29 no 100.0 97.3 2.343 2.409 0.066 15 5 no 0.354 0 0
1 75 PRO QG 67 yes 100.0 74.7 4.440 5.942 1.502 10 5 yes 1.463 10 14
1 76 LEU QB 43 no 100.0 100.0 2.399 2.399 0.000 13 4 no 0.003 0 0
1 76 LEU QD 13 no 100.0 95.2 23.691 24.890 1.199 21 5 no 0.788 0 4
1 77 GLN QB 93 no 50.0 57.9 1.908 3.297 1.390 8 5 yes 2.434 10 17
1 77 GLN QE 131 no 85.0 88.9 1.889 2.126 0.237 2 1 yes 1.037 2 4
1 77 GLN QG 53 yes 80.0 33.5 1.907 5.687 3.780 12 4 yes 2.208 10 10
1 78 PHE QB 31 no 100.0 74.0 0.857 1.157 0.301 15 8 no 0.405 0 0
1 79 TYR QB 21 yes 100.0 83.7 0.735 0.878 0.143 18 6 no 0.473 0 0
1 80 SER QB 127 no 45.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 81 VAL QG 9 no 100.0 99.4 17.631 17.740 0.109 26 13 no 0.566 0 1
1 82 GLU QB 101 no 60.0 34.8 0.611 1.756 1.144 6 0 yes 1.421 12 16
1 82 GLU QG 96 no 70.0 29.3 0.126 0.428 0.303 7 0 yes 1.058 2 7
1 83 ASN QD 122 yes 95.0 78.1 0.226 0.289 0.063 3 1 no 0.705 0 1
1 84 GLY QA 130 yes 100.0 99.8 1.523 1.526 0.003 2 1 no 0.157 0 0
1 85 ASP QB 36 no 70.0 44.0 0.562 1.278 0.716 14 5 yes 1.536 4 13
1 86 CYS QB 30 no 100.0 82.9 6.226 7.514 1.288 15 6 yes 0.632 0 16
1 87 LEU QB 35 no 100.0 76.6 2.239 2.921 0.683 14 5 yes 1.461 6 14
1 87 LEU QD 55 no 100.0 99.5 23.654 23.771 0.117 12 5 no 0.500 0 1
1 88 LEU QB 54 no 100.0 99.2 3.451 3.478 0.028 12 5 no 0.478 0 0
1 88 LEU QD 5 no 100.0 86.2 46.359 53.764 7.405 32 17 yes 1.504 32 100
1 89 VAL QG 18 no 100.0 95.9 30.276 31.567 1.291 19 2 yes 0.864 0 17
1 90 ARG QB 72 no 75.0 69.7 0.662 0.950 0.288 10 7 no 0.931 0 3
1 90 ARG QD 110 no 55.0 1.8 0.020 1.150 1.129 6 6 no 0.740 0 4
1 90 ARG QG 65 no 55.0 15.6 0.394 2.532 2.138 10 4 yes 2.262 9 16
1 91 TRP QB 23 yes 100.0 100.0 1.163 1.163 0.000 17 9 no 0.000 0 0
1 92 SER QB 56 yes 80.0 28.8 0.589 2.048 1.459 11 2 yes 1.238 4 17
1 93 GLY QA 117 no 85.0 27.2 0.020 0.074 0.054 4 0 no 0.265 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 11:07:56 AM GMT (wattos1)