NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377772 |
1gd5   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gd5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 21.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.119
_Stereo_assign_list.Total_e_high_states 144.093
_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 ASP QB 114 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.256 0 0
1 7 PHE QB 71 no 100.0 0.0 0.000 0.062 0.062 6 2 no 0.283 0 0
1 7 PHE QD 28 yes 100.0 61.7 1.552 2.514 0.962 9 3 yes 0.885 0 20
1 9 ARG QB 94 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.399 0 0
1 10 HIS QB 93 no 100.0 98.1 0.438 0.446 0.009 4 0 no 0.107 0 0
1 13 LEU QB 50 no 100.0 80.8 0.479 0.592 0.114 7 0 no 0.438 0 0
1 13 LEU QD 4 no 100.0 95.8 1.877 1.959 0.083 16 7 no 0.602 0 2
1 14 LEU QB 37 no 65.0 34.9 0.017 0.048 0.031 8 1 no 0.163 0 0
1 14 LEU QD 79 no 100.0 100.0 0.026 0.026 0.000 5 1 no 0.000 0 0
1 15 GLY QA 113 no 100.0 0.0 0.000 0.092 0.092 2 0 no 0.412 0 0
1 16 PHE QB 70 no 100.0 0.0 0.000 0.077 0.077 6 2 no 0.469 0 0
1 16 PHE QD 97 no 35.0 11.7 0.019 0.161 0.142 4 2 no 0.933 0 3
1 20 PHE QB 24 no 100.0 64.6 0.400 0.619 0.219 10 4 no 0.476 0 0
1 20 PHE QD 30 yes 90.0 71.8 1.691 2.355 0.664 9 4 yes 1.566 2 23
1 21 VAL QG 29 no 90.0 68.0 0.590 0.868 0.278 9 4 no 0.620 0 2
1 22 PRO QD 101 no 100.0 97.3 1.976 2.030 0.054 3 0 no 0.269 0 0
1 24 GLN QB 10 no 100.0 80.6 0.520 0.646 0.126 12 4 no 0.272 0 0
1 24 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QG 47 no 100.0 0.0 0.000 0.085 0.085 8 4 no 0.272 0 0
1 25 HIS QB 100 no 95.0 22.4 0.033 0.145 0.113 3 0 no 0.457 0 0
1 26 TYR QB 76 no 95.0 0.0 0.000 0.283 0.283 6 4 yes 0.557 0 16
1 26 TYR QD 26 no 100.0 64.8 1.957 3.021 1.064 9 2 yes 1.224 4 33
1 26 TYR QE 69 no 100.0 99.6 1.031 1.035 0.004 6 2 no 0.098 0 0
1 27 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TYR QB 53 no 70.0 11.9 0.005 0.042 0.037 7 3 no 0.254 0 0
1 28 TYR QD 23 no 85.0 79.7 2.568 3.223 0.656 10 4 yes 1.713 3 11
1 28 TYR QE 42 no 85.0 85.0 2.653 3.121 0.468 8 3 yes 1.561 4 8
1 29 MET QB 49 no 100.0 99.3 0.794 0.800 0.005 7 0 no 0.110 0 0
1 30 PHE QB 46 no 100.0 87.5 0.689 0.788 0.098 8 4 no 0.063 0 0
1 30 PHE QD 17 no 100.0 79.2 4.005 5.059 1.054 11 5 yes 1.572 6 23
1 31 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QD 14 no 100.0 100.0 2.778 2.778 0.000 11 0 no 0.000 0 0
1 32 VAL QG 2 no 95.0 100.0 0.024 0.024 0.000 17 4 no 0.000 0 0
1 33 LYS QB 111 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.448 0 0
1 34 TRP QB 13 no 100.0 99.4 0.989 0.995 0.006 11 0 no 0.085 0 0
1 35 GLN QB 110 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.116 0 0
1 35 GLN QE 12 no 0.0 0.0 0.000 0.305 0.305 12 8 yes 0.612 0 11
1 35 GLN QG 75 no 100.0 0.0 0.000 0.413 0.413 6 4 no 0.700 0 14
1 36 ASP QB 22 no 100.0 0.0 0.000 0.195 0.195 10 4 no 0.538 0 3
1 37 LEU QB 68 no 100.0 0.0 0.000 0.263 0.263 6 2 yes 0.526 0 10
1 37 LEU QD 67 no 55.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 GLU QB 109 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.236 0 0
1 41 VAL QG 36 no 100.0 100.0 2.874 2.874 0.000 8 1 no 0.000 0 0
1 42 VAL QG 41 no 100.0 100.0 1.481 1.481 0.000 8 2 no 0.000 0 0
1 43 TYR QB 45 no 95.0 88.1 0.973 1.104 0.131 8 4 no 0.826 0 1
1 43 TYR QD 52 no 95.0 96.7 10.241 10.590 0.349 7 2 yes 2.190 1 3
1 43 TYR QE 44 no 95.0 97.1 7.675 7.903 0.228 8 4 yes 1.919 1 1
1 46 PHE QB 90 no 100.0 0.0 0.000 0.089 0.089 4 0 no 0.357 0 0
1 46 PHE QD 99 no 65.0 65.6 0.046 0.070 0.024 3 0 no 0.473 0 0
1 48 GLU QB 25 no 100.0 98.5 3.923 3.984 0.061 9 0 no 0.267 0 0
1 48 GLU QG 89 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.258 0 0
1 50 TYR QB 43 no 100.0 0.0 0.000 0.095 0.095 8 4 no 0.315 0 0
1 50 TYR QD 40 no 90.0 48.9 1.272 2.601 1.329 8 2 yes 0.978 0 40
1 50 TYR QE 66 no 55.0 4.7 0.091 1.954 1.862 6 2 yes 1.476 20 37
1 52 PHE QB 65 no 100.0 0.0 0.000 0.060 0.060 6 2 no 0.000 0 0
1 52 PHE QD 7 no 60.0 9.8 0.989 10.120 9.130 13 5 yes 2.363 49 93
1 53 HIS QB 61 no 100.0 0.0 0.000 0.064 0.064 6 0 no 0.349 0 0
1 56 LEU QB 51 no 100.0 87.9 1.909 2.173 0.263 7 1 no 0.000 0 0
1 56 LEU QD 6 no 100.0 86.6 2.873 3.319 0.445 14 3 yes 0.860 0 13
1 57 LYS QB 108 no 100.0 0.0 0.000 0.100 0.100 2 0 no 0.372 0 0
1 58 GLU QB 60 no 100.0 0.0 0.000 0.495 0.495 6 0 yes 0.675 0 20
1 58 GLU QG 88 no 100.0 0.0 0.000 0.210 0.210 4 0 no 0.592 0 2
1 59 MET QB 39 no 100.0 78.4 2.694 3.436 0.742 8 2 no 0.121 0 0
1 59 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PHE QB 80 no 100.0 82.4 0.329 0.399 0.070 5 3 no 0.224 0 0
1 60 PHE QD 31 no 65.0 23.7 0.758 3.199 2.441 9 6 yes 1.807 18 29
1 61 PRO QD 48 no 100.0 99.0 1.900 1.919 0.019 7 0 no 0.164 0 0
1 62 ILE QG 86 no 100.0 0.0 0.000 0.318 0.318 4 0 no 0.469 0 0
1 65 GLY QA 35 no 100.0 92.2 3.599 3.903 0.304 8 1 no 0.112 0 0
1 67 ILE QG 85 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.207 0 0
1 68 ASN QB 96 no 100.0 0.0 0.000 0.136 0.136 4 2 no 0.422 0 0
1 68 ASN QD 27 no 100.0 53.7 0.364 0.678 0.314 9 3 yes 0.622 0 16
1 69 PRO QB 107 no 100.0 0.0 0.000 0.120 0.120 2 0 no 0.381 0 0
1 69 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 70 GLU QB 21 no 85.0 0.0 0.000 0.104 0.104 10 4 no 0.229 0 0
1 70 GLU QG 74 no 100.0 0.0 0.000 0.093 0.093 6 4 no 0.402 0 0
1 71 ASN QB 9 no 100.0 88.0 0.217 0.247 0.030 12 4 no 0.167 0 0
1 71 ASN QD 73 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.129 0 0
1 78 PRO QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 82 TRP QB 105 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.325 0 0
1 85 GLY QA 77 no 100.0 97.2 0.696 0.716 0.020 5 0 no 0.350 0 0
1 87 ARG QB 59 no 0.0 0.0 0.000 0.245 0.245 6 0 no 0.601 0 2
1 94 GLY QA 58 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.095 0 0
1 96 LEU QD 11 no 100.0 95.4 0.018 0.019 0.001 12 8 no 0.471 0 0
1 99 TYR QB 64 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.116 0 0
1 99 TYR QD 38 no 100.0 97.5 5.134 5.265 0.131 8 2 no 0.575 0 1
1 99 TYR QE 16 yes 100.0 49.0 3.367 6.866 3.500 11 4 yes 1.845 20 54
1 100 CYS QB 57 no 100.0 0.0 0.000 0.310 0.310 6 0 yes 0.582 0 20
1 103 LEU QB 8 no 100.0 96.7 1.531 1.583 0.052 12 3 no 0.575 0 1
1 103 LEU QD 18 no 85.0 0.3 0.005 1.374 1.369 11 8 no 0.000 0 0
1 104 MET QB 84 no 100.0 0.0 0.000 0.099 0.099 4 0 no 0.358 0 0
1 105 SER QB 104 no 100.0 68.3 0.283 0.413 0.131 2 0 no 0.379 0 0
1 106 LEU QB 78 no 75.0 30.2 0.014 0.047 0.033 5 1 no 0.462 0 0
1 106 LEU QD 5 no 100.0 100.0 0.459 0.459 0.000 15 5 no 0.000 0 0
1 107 PRO QD 15 no 100.0 84.8 0.126 0.149 0.023 11 4 no 0.129 0 0
1 109 LYS QB 56 no 100.0 0.0 0.000 0.110 0.110 6 0 no 0.669 0 1
1 113 CYS QB 103 no 100.0 0.0 0.000 0.058 0.058 2 0 no 0.469 0 0
1 115 HIS QB 55 no 100.0 0.0 0.000 0.158 0.158 6 0 no 0.419 0 0
1 116 LEU QB 83 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.234 0 0
1 116 LEU QD 3 no 100.0 94.4 4.323 4.580 0.257 17 6 yes 0.614 0 11
1 117 LEU QB 54 no 100.0 0.0 0.000 0.368 0.368 6 0 no 0.548 0 1
1 117 LEU QD 1 no 100.0 100.0 2.533 2.533 0.000 20 1 yes 0.618 0 20
1 118 ASP QB 32 no 100.0 0.0 0.000 0.569 0.569 8 0 yes 0.609 0 19
1 119 PHE QB 82 no 100.0 83.8 0.027 0.032 0.005 4 0 no 0.096 0 0
1 119 PHE QD 20 yes 100.0 89.4 13.085 14.643 1.558 10 4 yes 1.651 3 6
1 120 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 120 PHE QD 19 no 95.0 76.3 2.079 2.725 0.646 10 4 no 0.952 0 7
1 120 PHE QE 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 121 LYS QG 81 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.344 0 0
1 122 VAL QG 115 no 100.0 100.0 0.225 0.225 0.000 1 0 no 0.000 0 0
1 126 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 127 LEU QB 62 no 100.0 88.4 0.711 0.804 0.093 6 1 no 0.237 0 0
1 127 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 129 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 129 LEU QD 34 no 100.0 80.7 0.039 0.048 0.009 8 1 no 0.432 0 0
1 130 PRO QD 72 no 100.0 0.0 0.000 0.436 0.436 6 4 yes 0.719 0 20
stop_
save_
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