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 |
|
|
372239 |
1d5g   |
4123 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d5g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 19.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.887
_Stereo_assign_list.Total_e_high_states 111.556
_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 2 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LYS QG 115 no 95.0 99.9 0.012 0.012 0.000 1 0 no 0.483 0 0
1 3 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QG 96 yes 100.0 97.6 0.117 0.120 0.003 2 0 no 0.196 0 0
1 4 GLY QA 62 no 15.0 100.0 0.021 0.021 0.000 4 1 no 0.000 0 0
1 5 ASP QB 79 no 95.0 96.9 0.154 0.159 0.005 3 0 no 0.312 0 0
1 6 ILE QG 18 no 65.0 98.8 0.974 0.986 0.012 9 0 yes 1.598 9 13
1 7 PHE QB 78 yes 100.0 100.0 0.259 0.259 0.000 3 0 no 0.000 0 0
1 8 GLU QB 61 no 90.0 89.5 0.486 0.543 0.057 4 1 no 0.720 0 2
1 8 GLU QG 95 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 7 yes 85.0 95.5 4.883 5.112 0.230 13 6 no 0.196 0 0
1 10 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QB 82 yes 100.0 100.0 0.298 0.298 0.000 3 1 no 0.001 0 0
1 11 LEU QD 51 yes 90.0 98.5 1.555 1.580 0.024 5 0 no 0.593 0 1
1 13 LYS QB 25 no 100.0 99.6 0.588 0.590 0.002 8 0 no 0.125 0 0
1 13 LYS QE 94 no 90.0 41.4 0.018 0.043 0.025 2 0 no 0.675 0 2
1 14 ASN QB 93 no 95.0 87.5 0.115 0.131 0.016 2 0 no 0.411 0 0
1 15 ASP QB 28 yes 95.0 98.8 1.082 1.096 0.013 8 1 no 0.258 0 0
1 16 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 67 no 65.0 51.8 0.636 1.228 0.592 4 2 yes 1.371 4 19
1 18 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 84 no 70.0 79.2 1.295 1.636 0.341 3 3 no 0.975 0 5
1 19 GLY QA 59 no 100.0 100.0 0.033 0.033 0.000 4 0 no 0.443 0 0
1 20 ILE QG 77 no 30.0 100.0 0.233 0.233 0.000 3 0 no 0.030 0 0
1 21 SER QB 45 no 35.0 18.8 0.211 1.127 0.916 6 2 yes 1.211 8 13
1 22 VAL QG 6 yes 100.0 84.3 3.276 3.885 0.609 14 5 yes 1.872 4 4
1 24 GLY QA 41 no 100.0 99.2 1.645 1.657 0.012 6 1 no 0.203 0 0
1 25 GLY QA 23 yes 100.0 67.9 2.334 3.437 1.103 9 3 no 0.151 0 0
1 26 VAL QG 3 no 55.0 23.3 0.343 1.473 1.130 19 5 yes 1.613 8 16
1 27 ASN QB 21 no 100.0 0.0 0.000 0.905 0.905 9 2 no 0.159 0 0
1 29 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 2 no 65.0 50.9 4.839 9.503 4.665 21 9 yes 2.366 42 60
1 31 ARG QB 29 no 15.0 2.3 0.019 0.824 0.805 8 2 yes 2.018 4 8
1 31 ARG QD 111 no 10.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 31 ARG QG 110 no 95.0 87.4 0.033 0.038 0.005 1 0 no 0.327 0 0
1 32 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 GLY QA 56 yes 100.0 27.3 0.891 3.269 2.378 5 1 no 0.000 0 0
1 34 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 16 no 100.0 96.9 0.477 0.492 0.015 10 4 no 0.170 0 0
1 37 VAL QG 10 no 15.0 48.0 0.005 0.010 0.005 11 1 no 0.316 0 0
1 38 LYS QB 8 yes 100.0 100.0 0.459 0.459 0.000 12 1 no 0.030 0 0
1 40 VAL QG 19 yes 100.0 98.5 0.224 0.227 0.004 9 1 no 0.159 0 0
1 41 ILE QG 34 no 100.0 76.1 2.920 3.835 0.916 7 1 yes 1.362 11 13
1 43 GLN QB 50 yes 80.0 94.9 1.421 1.498 0.077 5 0 yes 1.047 1 1
1 44 GLY QA 55 no 100.0 99.8 1.198 1.200 0.002 5 1 no 0.117 0 0
1 47 GLU QB 9 yes 100.0 99.6 1.130 1.135 0.005 11 1 no 0.199 0 0
1 48 SER QB 58 no 65.0 83.1 1.538 1.851 0.313 4 0 yes 1.688 13 28
1 49 ASP QB 24 no 100.0 97.8 0.157 0.161 0.004 8 0 no 0.172 0 0
1 50 GLY QA 74 no 100.0 100.0 0.058 0.058 0.000 3 0 no 0.000 0 0
1 51 ARG QB 73 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 52 ILE QG 66 no 25.0 41.8 0.013 0.031 0.018 4 2 no 0.577 0 1
1 53 HIS QB 57 no 70.0 79.7 0.228 0.286 0.058 4 0 no 0.821 0 1
1 54 LYS QB 17 no 50.0 22.8 0.159 0.697 0.538 9 0 yes 1.594 4 9
1 54 LYS QD 90 yes 80.0 97.3 0.106 0.109 0.003 2 0 no 0.194 0 0
1 54 LYS QG 109 no 30.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 55 GLY QA 39 no 100.0 100.0 0.065 0.065 0.000 6 0 no 0.764 0 2
1 56 ASP QB 5 yes 80.0 58.0 0.470 0.810 0.340 14 3 no 0.206 0 0
1 57 ARG QB 72 no 60.0 55.6 0.041 0.074 0.033 3 0 no 0.848 0 2
1 57 ARG QG 81 no 5.0 97.6 0.005 0.005 0.000 3 1 no 0.000 0 0
1 58 VAL QG 11 no 100.0 99.7 3.844 3.856 0.011 11 2 no 0.279 0 0
1 59 LEU QB 44 yes 85.0 99.6 0.829 0.833 0.003 6 2 no 0.185 0 0
1 59 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 VAL QG 49 no 35.0 6.7 0.106 1.585 1.479 5 0 yes 2.322 10 11
1 62 ASN QB 43 yes 95.0 91.7 9.575 10.439 0.864 6 2 yes 1.609 2 4
1 63 GLY QA 40 no 100.0 100.0 0.048 0.048 0.000 6 1 no 0.000 0 0
1 64 VAL QG 35 yes 100.0 87.2 7.456 8.555 1.099 7 2 no 0.928 0 1
1 65 SER QB 27 no 75.0 65.0 0.770 1.185 0.415 8 1 yes 1.474 1 11
1 66 LEU QB 48 no 45.0 28.7 0.223 0.776 0.553 5 0 yes 1.569 4 7
1 66 LEU QD 108 no 90.0 78.1 0.005 0.006 0.001 1 0 no 0.183 0 0
1 67 GLU QB 54 yes 75.0 56.5 0.406 0.719 0.313 5 1 no 0.905 0 5
1 68 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 HIS QB 31 no 100.0 99.8 2.159 2.163 0.004 7 0 no 0.199 0 0
1 72 LYS QB 47 no 90.0 100.0 0.049 0.049 0.000 5 0 no 0.000 0 0
1 72 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLN QB 53 no 70.0 98.0 0.396 0.404 0.008 5 1 no 0.273 0 0
1 73 GLN QG 33 no 90.0 49.4 0.012 0.025 0.013 7 1 no 0.206 0 0
1 75 VAL QG 12 no 25.0 70.6 0.215 0.304 0.089 11 4 no 0.714 0 4
1 76 GLU QB 70 no 10.0 98.7 0.001 0.001 0.000 3 0 no 0.017 0 0
1 76 GLU QG 89 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 78 LEU QB 64 no 75.0 32.8 0.024 0.074 0.050 4 2 no 0.546 0 1
1 78 LEU QD 83 no 80.0 84.3 0.263 0.312 0.049 3 3 no 0.477 0 0
1 79 ARG QB 52 no 10.0 100.0 0.023 0.023 0.000 5 1 no 0.000 0 0
1 79 ARG QD 117 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 80 ASN QB 32 no 80.0 44.4 0.115 0.260 0.145 7 1 no 0.649 0 3
1 80 ASN QD 100 yes 100.0 97.4 0.229 0.235 0.006 2 1 no 0.167 0 0
1 82 GLY QA 69 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.228 0 0
1 83 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 83 GLN QE 99 yes 100.0 99.6 0.202 0.203 0.001 2 1 no 0.086 0 0
1 83 GLN QG 42 no 40.0 14.8 0.034 0.229 0.196 6 2 no 0.873 0 2
1 84 VAL QG 15 no 25.0 0.8 0.029 3.637 3.608 10 3 yes 1.840 12 25
1 85 VAL QG 26 no 80.0 99.5 1.704 1.713 0.009 8 1 no 0.187 0 0
1 86 HIS QB 98 yes 100.0 94.6 0.191 0.202 0.011 2 1 no 0.000 0 0
1 87 LEU QB 88 no 10.0 22.1 0.023 0.103 0.080 2 0 no 0.707 0 3
1 87 LEU QD 105 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 88 LEU QB 14 no 95.0 96.1 0.021 0.021 0.001 10 2 no 0.341 0 0
1 88 LEU QD 22 no 50.0 0.1 0.003 2.353 2.349 9 3 yes 2.701 12 19
1 89 LEU QB 4 no 50.0 47.8 0.907 1.898 0.991 18 7 no 0.209 0 0
1 89 LEU QD 1 no 55.0 27.0 1.534 5.690 4.156 26 8 yes 1.718 35 49
1 90 GLU QB 87 yes 100.0 100.0 0.166 0.166 0.000 2 0 no 0.000 0 0
1 90 GLU QG 30 no 65.0 51.2 0.003 0.005 0.002 7 0 no 0.121 0 0
1 91 LYS QB 80 no 50.0 0.6 0.002 0.372 0.370 3 1 yes 1.163 4 7
1 91 LYS QG 104 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 92 GLY QA 38 no 35.0 87.5 0.023 0.026 0.003 6 0 no 0.443 0 0
1 93 GLN QB 20 no 100.0 98.9 0.691 0.698 0.008 9 2 no 0.183 0 0
1 93 GLN QG 63 no 95.0 100.0 0.003 0.003 0.000 4 2 no 0.235 0 0
1 94 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 ASP QB 86 no 55.0 94.3 0.058 0.061 0.004 2 0 no 0.263 0 0
2 8 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 ASN QB 85 no 80.0 72.5 0.033 0.046 0.013 2 0 no 0.458 0 0
2 10 GLU QB 101 no 100.0 0.0 0.000 0.030 0.030 2 2 no 0.000 0 0
2 11 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 VAL QG 37 no 80.0 70.7 1.858 2.627 0.769 6 0 yes 1.591 6 12
2 13 SER QB 13 no 100.0 94.7 1.348 1.423 0.076 11 8 no 0.411 0 0
2 15 VAL QG 36 no 75.0 40.8 2.016 4.948 2.931 7 4 yes 2.457 18 26
stop_
save_
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