NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
470694 |
1aoy   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aoy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 26.1
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 25.2
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 30.986
_Stereo_assign_list.Total_e_high_states 281.397
_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 ARG QB 76 no 82.6 61.3 0.011 0.018 0.007 11 1 no 0.375 0 0
1 3 SER QB 96 no 95.7 93.7 0.000 0.000 0.000 7 2 no 0.100 0 0
1 4 SER QB 95 no 78.3 42.3 0.004 0.009 0.005 7 2 no 0.251 0 0
1 6 LYS QB 49 yes 91.3 92.7 0.359 0.388 0.028 16 7 no 0.446 0 0
1 6 LYS QG 70 no 91.3 84.2 0.011 0.013 0.002 12 4 no 0.249 0 0
1 7 GLN QB 86 no 78.3 96.2 0.306 0.318 0.012 9 3 no 0.274 0 0
1 7 GLN QE 66 no 47.8 27.2 0.084 0.308 0.224 13 5 yes 1.100 1 10
1 8 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 GLU QB 63 yes 100.0 100.0 0.737 0.737 0.000 13 3 no 0.023 0 0
1 9 GLU QG 113 no 21.7 99.8 0.004 0.004 0.000 1 1 no 0.000 0 0
1 10 LEU QB 15 yes 100.0 99.8 1.038 1.040 0.002 24 5 no 0.108 0 0
1 10 LEU QD 3 yes 91.3 86.4 17.896 20.706 2.810 44 18 yes 3.433 18 27
1 11 VAL QG 10 yes 100.0 99.2 10.341 10.420 0.079 27 3 yes 1.225 1 1
1 12 LYS QB 105 no 26.1 4.7 0.001 0.024 0.023 2 1 no 0.390 0 0
1 12 LYS QD 56 no 43.5 8.2 0.099 1.206 1.107 14 4 yes 1.584 6 28
1 12 LYS QG 47 no 78.3 29.8 0.011 0.036 0.025 16 6 no 0.170 0 0
1 14 PHE QB 13 no 73.9 88.7 1.465 1.651 0.186 26 10 yes 1.763 2 17
1 15 LYS QB 62 no 100.0 99.9 2.744 2.747 0.003 13 2 no 0.119 0 0
1 15 LYS QE 77 no 60.9 61.9 0.299 0.483 0.184 11 3 yes 1.166 1 2
1 15 LYS QG 102 no 100.0 100.0 0.058 0.058 0.000 3 0 no 0.374 0 0
1 17 LEU QB 24 no 100.0 100.0 0.577 0.577 0.000 21 6 no 0.000 0 0
1 17 LEU QD 6 yes 100.0 100.0 5.735 5.736 0.001 38 15 no 0.105 0 0
1 18 LEU QB 34 no 100.0 100.0 1.220 1.220 0.000 18 6 no 0.000 0 0
1 18 LEU QD 2 no 100.0 91.6 25.356 27.694 2.338 47 18 no 0.622 0 1
1 19 LYS QB 75 yes 100.0 100.0 2.182 2.182 0.000 11 1 no 0.004 0 0
1 19 LYS QE 109 no 100.0 76.9 0.000 0.000 0.000 1 0 no 0.063 0 0
1 19 LYS QG 45 yes 100.0 99.2 6.364 6.413 0.049 16 3 no 0.351 0 0
1 20 GLU QB 81 no 100.0 100.0 1.735 1.735 0.000 10 3 no 0.053 0 0
1 21 GLU QB 73 no 47.8 100.0 0.016 0.016 0.000 12 6 no 0.000 0 0
1 21 GLU QG 50 yes 100.0 95.4 1.309 1.372 0.063 16 9 no 0.042 0 0
1 22 LYS QB 39 no 21.7 41.4 0.288 0.697 0.409 17 5 yes 1.414 2 9
1 22 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LYS QG 29 no 78.3 51.7 0.030 0.058 0.028 19 7 no 0.646 0 1
1 23 PHE QB 16 no 91.3 95.5 4.778 5.002 0.224 24 7 yes 1.343 2 4
1 24 SER QB 65 no 69.6 77.7 0.687 0.884 0.198 13 5 yes 1.128 16 16
1 25 SER QB 51 no 100.0 99.8 1.433 1.435 0.002 15 1 no 0.133 0 0
1 26 GLN QB 20 yes 100.0 48.1 5.486 11.415 5.929 22 6 yes 1.052 1 4
1 26 GLN QE 72 no 100.0 96.0 1.758 1.831 0.073 12 6 no 0.319 0 0
1 27 GLY QA 46 yes 100.0 98.6 1.186 1.203 0.017 16 6 no 0.560 0 1
1 28 GLU QB 22 no 56.5 44.9 0.361 0.805 0.443 22 10 yes 1.251 5 10
1 29 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 VAL QG 7 yes 100.0 99.1 24.180 24.412 0.232 36 16 no 0.233 0 0
1 33 LEU QB 9 no 100.0 98.8 8.074 8.175 0.101 29 12 no 0.196 0 0
1 33 LEU QD 4 no 100.0 92.1 15.137 16.439 1.301 42 15 yes 1.343 16 17
1 34 GLN QB 79 no 100.0 100.0 0.930 0.930 0.000 11 5 no 0.000 0 0
1 34 GLN QE 36 no 87.0 79.4 0.694 0.875 0.180 18 10 yes 1.322 2 3
1 34 GLN QG 25 yes 100.0 99.7 1.157 1.160 0.003 21 12 no 0.031 0 0
1 35 GLU QB 78 no 95.7 94.8 1.227 1.294 0.067 11 4 yes 1.057 1 2
1 35 GLU QG 59 yes 78.3 67.4 0.215 0.318 0.104 14 8 yes 1.522 1 1
1 36 GLN QB 21 yes 100.0 97.9 1.221 1.247 0.026 22 9 no 0.185 0 0
1 36 GLN QE 32 no 100.0 99.7 1.248 1.251 0.003 19 10 no 0.185 0 0
1 36 GLN QG 99 no 43.5 3.6 0.004 0.108 0.104 5 4 no 0.873 0 3
1 37 GLY QA 94 yes 100.0 99.7 1.077 1.081 0.004 7 1 no 0.111 0 0
1 38 PHE QB 12 yes 100.0 86.6 1.038 1.199 0.161 27 10 yes 1.126 2 2
1 39 ASP QB 101 no 73.9 16.8 0.005 0.032 0.027 4 0 no 0.236 0 0
1 40 ASN QB 88 no 8.7 68.0 0.001 0.001 0.000 9 6 no 0.037 0 0
1 40 ASN QD 82 no 87.0 19.2 0.021 0.110 0.089 10 5 yes 1.177 1 3
1 41 ILE QG 44 no 60.9 10.2 0.056 0.549 0.493 16 3 yes 1.108 3 14
1 42 ASN QB 57 no 100.0 100.0 0.254 0.254 0.000 14 5 no 0.033 0 0
1 42 ASN QD 58 no 100.0 95.9 0.692 0.721 0.030 14 7 no 0.000 0 0
1 43 GLN QB 54 yes 78.3 66.1 0.139 0.210 0.071 15 6 no 0.319 0 0
1 43 GLN QE 68 no 100.0 99.7 0.088 0.088 0.000 13 10 no 0.560 0 1
1 43 GLN QG 55 no 78.3 83.6 0.091 0.109 0.018 15 7 no 0.538 0 1
1 44 SER QB 93 no 69.6 28.4 0.034 0.119 0.085 7 1 no 0.335 0 0
1 45 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QE 103 yes 100.0 95.6 0.249 0.260 0.011 3 3 no 0.000 0 0
1 45 LYS QG 26 no 69.6 25.9 0.986 3.808 2.822 20 12 yes 3.082 24 31
1 46 VAL QG 5 no 100.0 93.4 13.219 14.150 0.931 38 7 no 0.327 0 0
1 47 SER QB 97 no 65.2 51.3 0.002 0.004 0.002 6 2 no 0.076 0 0
1 48 ARG QB 31 no 100.0 100.0 1.138 1.138 0.000 19 10 no 0.001 0 0
1 48 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 48 ARG QG 67 no 34.8 93.7 0.015 0.016 0.001 13 7 no 0.101 0 0
1 49 MET QB 23 no 100.0 100.0 1.094 1.094 0.000 21 4 no 0.000 0 0
1 49 MET QG 40 no 73.9 58.5 1.450 2.476 1.026 17 7 yes 1.328 6 32
1 50 LEU QB 19 yes 100.0 89.6 1.890 2.109 0.219 22 5 no 0.280 0 0
1 50 LEU QD 42 yes 100.0 100.0 14.403 14.409 0.006 17 11 no 0.197 0 0
1 52 LYS QB 53 no 100.0 99.5 0.817 0.821 0.004 15 5 no 0.128 0 0
1 52 LYS QD 41 no 26.1 26.7 0.055 0.206 0.151 17 10 yes 1.333 2 2
1 52 LYS QE 92 no 39.1 54.6 0.125 0.229 0.104 8 5 no 0.873 0 3
1 52 LYS QG 48 no 69.6 87.7 0.005 0.006 0.001 16 7 no 0.128 0 0
1 53 PHE QB 11 yes 100.0 99.8 2.057 2.062 0.005 27 8 no 0.225 0 0
1 54 GLY QA 98 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.135 0 0
1 56 VAL QG 8 no 95.7 86.9 4.647 5.345 0.698 35 12 yes 1.379 2 10
1 57 ARG QB 38 no 65.2 55.4 0.108 0.195 0.087 17 5 no 0.627 0 4
1 57 ARG QD 35 no 69.6 99.5 0.185 0.186 0.001 18 10 no 0.103 0 0
1 57 ARG QG 18 yes 82.6 95.7 0.176 0.184 0.008 22 4 no 0.234 0 0
1 59 ARG QB 28 yes 78.3 64.3 0.591 0.919 0.328 19 4 yes 1.540 4 5
1 59 ARG QD 107 no 91.3 88.1 0.003 0.004 0.000 1 0 no 0.248 0 0
1 60 ASN QB 30 no 95.7 90.7 0.327 0.361 0.034 19 10 no 0.657 0 1
1 60 ASN QD 17 yes 95.7 59.4 3.241 5.458 2.217 23 18 no 0.653 0 2
1 62 LYS QB 33 yes 100.0 84.3 3.895 4.619 0.724 18 3 yes 1.466 9 11
1 62 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 MET QB 69 no 100.0 98.0 0.816 0.833 0.017 12 4 no 0.184 0 0
1 63 MET QG 87 no 56.5 33.4 0.350 1.046 0.696 9 4 yes 1.076 2 10
1 64 GLU QB 37 no 95.7 89.5 0.147 0.164 0.017 18 14 no 0.629 0 1
1 64 GLU QG 83 no 78.3 23.4 0.007 0.029 0.022 10 6 no 0.607 0 1
1 65 MET QB 52 no 100.0 96.5 0.090 0.094 0.003 15 5 no 0.138 0 0
1 65 MET QG 64 no 82.6 43.0 0.061 0.141 0.081 13 4 no 0.771 0 4
1 66 VAL QG 1 yes 100.0 96.3 29.192 30.318 1.125 48 19 yes 1.171 16 17
1 67 TYR QB 43 no 69.6 93.5 0.046 0.049 0.003 16 2 no 0.218 0 0
1 68 CYS QB 84 no 56.5 51.2 0.230 0.449 0.219 9 0 no 0.807 0 9
1 69 LEU QB 106 yes 100.0 100.0 0.267 0.267 0.000 2 2 no 0.000 0 0
1 69 LEU QD 27 no 91.3 95.1 10.407 10.943 0.536 20 16 yes 2.146 3 9
1 70 PRO QB 61 no 60.9 11.2 0.034 0.300 0.266 14 9 no 0.349 0 0
1 70 PRO QD 14 yes 95.7 82.8 3.815 4.608 0.793 25 13 yes 1.718 8 10
1 70 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 72 GLU QB 89 yes 91.3 85.7 0.117 0.136 0.019 8 0 no 0.618 0 1
1 73 LEU QB 71 no 69.6 72.3 0.511 0.706 0.195 12 6 yes 1.446 4 9
1 73 LEU QD 60 no 69.6 51.3 0.014 0.028 0.013 14 9 no 0.323 0 0
1 74 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 90 no 65.2 55.4 0.007 0.012 0.005 8 3 no 0.333 0 0
1 76 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 76 PRO QD 91 no 91.3 78.5 0.068 0.086 0.019 8 4 no 0.613 0 3
stop_
save_
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