NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389887 |
1ny9   |
5706 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ny9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 7.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 19.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 43.285
_Stereo_assign_list.Total_e_high_states 154.852
_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 53 ILE QG 89 no 50.0 32.3 0.065 0.202 0.137 1 0 yes 0.637 0 5
1 54 GLN QE 56 no 100.0 86.9 0.508 0.585 0.077 5 4 no 0.311 0 0
1 54 GLN QG 55 no 100.0 85.7 0.460 0.536 0.077 5 4 no 0.311 0 0
1 55 ASP QB 76 no 100.0 4.6 0.018 0.397 0.379 3 0 yes 0.619 0 10
1 56 GLU QB 67 no 100.0 55.7 0.199 0.358 0.158 4 0 no 0.399 0 0
1 56 GLU QG 75 no 100.0 96.3 1.066 1.108 0.041 3 0 no 0.179 0 0
1 58 ASP QB 51 no 100.0 73.1 0.531 0.727 0.195 5 0 no 0.405 0 0
1 60 LEU QB 22 no 100.0 63.6 4.460 7.008 2.548 9 3 yes 1.196 19 20
1 60 LEU QD 4 no 50.0 70.9 3.655 5.155 1.500 20 8 yes 1.463 5 10
1 62 ARG QB 34 no 100.0 65.9 0.367 0.557 0.190 7 5 no 0.419 0 0
1 62 ARG QD 16 no 40.0 0.6 0.002 0.312 0.310 10 6 no 0.425 0 0
1 62 ARG QG 11 no 100.0 46.3 0.383 0.827 0.444 11 8 no 0.425 0 0
1 63 ARG QB 8 no 100.0 37.0 0.045 0.122 0.077 12 3 no 0.332 0 0
1 63 ARG QD 5 no 60.0 33.1 0.725 2.190 1.465 15 7 no 0.437 0 0
1 63 ARG QG 33 no 60.0 35.3 0.111 0.316 0.204 7 3 no 0.437 0 0
1 64 PHE QB 32 no 100.0 98.9 3.068 3.101 0.033 7 3 no 0.253 0 0
1 64 PHE QD 54 no 50.0 14.9 1.339 8.958 7.619 5 3 yes 7.108 5 5
1 64 PHE QE 83 no 10.0 85.4 1.290 1.510 0.220 2 1 yes 1.070 1 3
1 65 VAL QG 1 no 100.0 86.1 3.216 3.736 0.520 31 10 yes 0.719 0 10
1 67 LEU QB 29 no 100.0 93.0 3.092 3.326 0.234 7 1 no 0.385 0 0
1 67 LEU QD 2 no 100.0 99.9 1.493 1.495 0.002 23 7 no 0.108 0 0
1 68 MET QB 43 no 100.0 95.6 2.587 2.706 0.119 6 4 no 0.316 0 0
1 68 MET QG 14 no 100.0 82.9 1.658 2.001 0.342 10 4 no 0.542 0 3
1 69 ASP QB 37 no 100.0 94.1 1.350 1.434 0.085 6 0 no 0.321 0 0
1 71 GLY QA 81 no 100.0 51.7 1.141 2.207 1.066 2 0 yes 1.105 10 10
1 72 GLU QB 10 yes 80.0 11.3 0.269 2.373 2.104 11 5 yes 1.731 8 8
1 72 GLU QG 15 no 60.0 71.3 0.139 0.195 0.056 10 5 no 0.108 0 0
1 73 PRO QB 66 no 100.0 98.2 2.113 2.151 0.039 4 0 no 0.220 0 0
1 73 PRO QD 50 no 80.0 76.9 0.053 0.068 0.016 5 0 no 0.302 0 0
1 73 PRO QG 74 no 100.0 97.5 4.729 4.852 0.123 3 0 no 0.315 0 0
1 75 ASP QB 36 no 100.0 77.4 1.081 1.397 0.316 6 0 no 0.415 0 0
1 76 SER QB 65 yes 100.0 11.9 0.380 3.194 2.814 4 0 yes 1.287 10 30
1 78 GLY QA 77 no 100.0 94.1 1.117 1.186 0.070 3 2 no 0.296 0 0
1 80 MET QB 27 no 100.0 95.1 3.450 3.629 0.179 7 0 no 0.430 0 0
1 80 MET QG 9 no 100.0 95.3 0.234 0.245 0.011 11 0 no 0.107 0 0
1 81 ASP QB 64 no 100.0 94.9 1.914 2.018 0.104 4 0 no 0.311 0 0
1 84 GLU QB 41 no 100.0 68.4 0.289 0.422 0.134 6 2 no 0.404 0 0
1 84 GLU QG 80 yes 100.0 6.4 0.178 2.760 2.583 2 0 yes 1.500 10 20
1 85 ASP QB 12 no 100.0 75.7 0.097 0.128 0.031 10 2 no 0.281 0 0
1 87 ARG QB 63 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.142 0 0
1 87 ARG QG 73 no 10.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 88 GLN QB 13 yes 100.0 60.5 0.107 0.177 0.070 10 4 no 0.226 0 0
1 88 GLN QE 53 no 100.0 86.7 1.055 1.217 0.162 5 3 no 0.176 0 0
1 88 GLN QG 31 no 70.0 44.5 0.223 0.501 0.278 7 3 yes 0.882 0 11
1 89 GLY QA 88 no 100.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
1 92 ARG QB 42 no 100.0 54.3 0.212 0.390 0.178 6 3 no 0.418 0 0
1 92 ARG QG 68 no 100.0 35.0 0.095 0.270 0.175 4 3 no 0.418 0 0
1 99 TYR QB 21 no 100.0 91.5 2.556 2.792 0.236 9 2 no 0.360 0 0
1 99 TYR QD 52 no 100.0 97.9 6.050 6.179 0.129 5 2 no 0.360 0 0
1 99 TYR QE 85 no 70.0 44.8 0.949 2.116 1.167 2 2 yes 0.893 0 9
1 100 GLU QB 79 no 100.0 95.6 2.129 2.227 0.098 2 0 no 0.348 0 0
1 102 HIS QB 62 yes 100.0 74.7 0.115 0.154 0.039 4 0 no 0.278 0 0
1 104 CYS QB 61 no 80.0 42.5 0.045 0.106 0.061 4 0 no 0.768 0 1
1 105 LEU QB 72 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.177 0 0
1 105 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 GLY QA 49 no 100.0 100.0 0.119 0.119 0.000 5 0 no 0.000 0 0
1 108 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 TYR QB 48 no 100.0 85.8 0.088 0.103 0.015 5 0 no 0.326 0 0
1 112 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 60 no 100.0 89.4 1.241 1.389 0.148 4 0 no 0.384 0 0
1 117 ARG QG 59 no 80.0 71.7 0.121 0.169 0.048 4 0 no 0.491 0 0
1 118 ASN QB 87 no 70.0 87.9 0.108 0.123 0.015 1 0 no 0.384 0 0
1 120 ASP QB 26 no 100.0 37.8 0.109 0.288 0.179 7 0 no 0.445 0 0
1 123 LYS QB 7 no 70.0 6.2 0.072 1.150 1.079 13 9 yes 1.390 7 10
1 123 LYS QE 44 no 100.0 81.6 0.082 0.101 0.019 6 6 no 0.220 0 0
1 123 LYS QG 17 no 100.0 92.4 0.229 0.248 0.019 10 10 no 0.220 0 0
1 124 PRO QB 86 no 100.0 83.3 0.630 0.756 0.126 1 0 no 0.406 0 0
1 124 PRO QD 38 no 100.0 98.6 0.328 0.333 0.005 6 1 no 0.134 0 0
1 125 GLY QA 47 no 100.0 62.0 0.637 1.028 0.390 5 0 no 0.474 0 0
1 126 LEU QB 30 no 100.0 99.8 0.166 0.166 0.000 7 2 no 0.025 0 0
1 126 LEU QD 3 no 100.0 100.0 6.006 6.006 0.000 21 3 no 0.000 0 0
1 129 TYR QB 20 no 100.0 97.6 2.188 2.242 0.054 9 1 no 0.238 0 0
1 129 TYR QE 84 no 90.0 75.1 27.436 36.521 9.086 2 2 yes 3.937 1 2
1 130 MET QB 70 no 100.0 100.0 1.388 1.388 0.000 3 0 no 0.000 0 0
1 130 MET QG 46 no 50.0 40.4 0.060 0.150 0.089 5 0 no 0.414 0 0
1 131 ARG QB 58 no 100.0 96.1 1.864 1.939 0.075 4 0 no 0.327 0 0
1 131 ARG QD 19 no 60.0 100.0 0.119 0.119 0.000 9 0 no 0.000 0 0
1 131 ARG QG 18 no 100.0 59.2 0.017 0.029 0.012 9 0 no 0.175 0 0
1 132 ASP QB 25 yes 100.0 64.0 0.582 0.909 0.327 7 0 yes 0.571 0 10
1 134 ILE QG 69 no 100.0 91.8 0.327 0.356 0.029 3 0 no 0.240 0 0
1 135 LEU QB 57 no 90.0 89.1 0.036 0.041 0.004 4 0 no 0.198 0 0
1 135 LEU QD 45 no 40.0 100.0 0.281 0.281 0.000 5 0 no 0.000 0 0
1 137 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 137 ASN QD 40 no 100.0 94.2 1.543 1.638 0.095 6 2 no 0.404 0 0
1 139 VAL QG 6 yes 100.0 100.0 0.102 0.102 0.000 13 0 no 0.000 0 0
1 140 ARG QB 82 no 100.0 89.3 0.325 0.364 0.039 2 1 no 0.215 0 0
1 140 ARG QG 28 no 100.0 80.5 0.347 0.431 0.084 7 1 no 0.239 0 0
1 141 HIS QB 39 no 100.0 53.9 2.487 4.616 2.129 6 2 yes 1.591 10 14
1 143 PRO QD 35 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.121 0 0
stop_
save_
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