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 |
|
|
631888 |
6hnf   |
27610 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hnf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.503
_Stereo_assign_list.Total_e_high_states 152.678
_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 3 MET QB 81 yes 90.0 84.6 0.215 0.254 0.039 7 2 no 0.704 0 1
1 3 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 PRO QB 27 yes 100.0 31.8 0.872 2.741 1.870 16 8 no 0.317 0 0
1 6 PRO QD 113 no 100.0 34.5 0.212 0.615 0.403 2 2 no 0.000 0 0
1 6 PRO QG 109 no 100.0 96.2 0.290 0.302 0.011 2 0 no 0.203 0 0
1 7 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 8 ASN QB 42 no 100.0 100.0 0.011 0.011 0.000 12 6 no 0.000 0 0
1 8 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 9 LEU QB 63 no 35.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 9 LEU QD 62 no 80.0 35.0 0.735 2.098 1.363 9 4 yes 2.127 5 12
1 10 ARG QB 60 no 80.0 100.0 0.521 0.521 0.000 9 2 no 0.000 0 0
1 11 PHE QB 95 no 95.0 52.3 0.077 0.147 0.070 5 2 no 0.315 0 0
1 12 LEU QB 41 yes 100.0 98.8 1.164 1.178 0.014 12 5 no 0.257 0 0
1 12 LEU QD 15 no 100.0 98.0 9.610 9.801 0.191 18 7 no 0.000 0 0
1 16 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 17 ASN QB 22 no 95.0 39.6 0.002 0.005 0.003 16 4 no 0.232 0 0
1 17 ASN QD 19 no 80.0 94.6 2.529 2.675 0.145 17 10 yes 1.395 1 2
1 19 LEU QB 33 yes 75.0 93.5 0.210 0.225 0.015 13 2 no 0.211 0 0
1 19 LEU QD 94 no 30.0 84.4 0.886 1.049 0.164 5 2 yes 1.221 1 3
1 20 LEU QB 34 no 95.0 90.6 0.538 0.593 0.056 13 4 no 0.548 0 4
1 20 LEU QD 52 no 80.0 76.7 3.891 5.071 1.179 10 4 yes 2.287 4 9
1 21 VAL QG 28 no 90.0 93.4 6.691 7.165 0.474 15 3 yes 1.894 2 7
1 22 SER QB 25 no 60.0 79.0 0.924 1.170 0.246 16 6 yes 1.450 12 22
1 23 TRP QB 44 no 100.0 100.0 0.142 0.142 0.000 11 2 no 0.012 0 0
1 24 GLN QB 26 no 100.0 100.0 0.540 0.540 0.000 16 8 no 0.000 0 0
1 24 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 24 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 PRO QB 47 yes 95.0 55.0 0.258 0.469 0.211 11 4 no 0.002 0 0
1 25 PRO QD 80 no 100.0 100.0 0.091 0.091 0.000 7 1 no 0.443 0 0
1 25 PRO QG 98 no 10.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 26 PRO QB 51 yes 100.0 100.0 0.457 0.457 0.000 10 4 no 0.000 0 0
1 26 PRO QD 5 no 60.0 21.0 0.669 3.183 2.514 22 10 yes 1.362 20 33
1 27 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 104 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.157 0 0
1 30 ILE QG 79 yes 95.0 99.7 1.731 1.736 0.005 7 0 no 0.290 0 0
1 32 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 TYR QB 11 no 55.0 15.4 0.246 1.593 1.347 21 7 no 0.347 0 0
1 34 ILE QG 111 no 55.0 82.7 0.146 0.177 0.030 2 2 no 0.162 0 0
1 36 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 36 LYS QG 18 yes 100.0 95.7 2.324 2.428 0.104 17 4 no 0.342 0 0
1 37 TYR QB 10 no 100.0 100.0 0.227 0.227 0.000 21 4 no 0.000 0 0
1 38 GLU QB 9 yes 90.0 89.8 2.333 2.596 0.264 21 3 yes 1.283 2 4
1 39 LYS QB 3 yes 75.0 39.9 0.356 0.892 0.536 27 18 no 0.854 0 2
1 39 LYS QE 54 no 85.0 13.1 0.003 0.021 0.018 10 8 no 0.496 0 0
1 39 LYS QG 7 yes 95.0 86.3 0.394 0.456 0.062 22 16 no 0.771 0 2
1 40 PRO QB 77 no 100.0 100.0 0.046 0.046 0.000 8 6 no 0.000 0 0
1 40 PRO QD 13 no 10.0 93.0 0.013 0.014 0.001 19 12 no 0.111 0 0
1 40 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 41 GLY QA 97 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.102 0 0
1 42 SER QB 38 no 60.0 60.3 0.282 0.467 0.185 13 8 yes 0.959 0 12
1 43 PRO QB 116 no 95.0 92.0 0.004 0.004 0.000 1 1 no 0.249 0 0
1 43 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 59 no 100.0 99.9 0.754 0.755 0.001 9 2 no 0.100 0 0
1 44 PRO QD 86 no 50.0 74.7 0.012 0.015 0.004 6 1 no 0.249 0 0
1 45 ARG QB 20 yes 100.0 98.2 1.100 1.121 0.021 16 1 no 0.641 0 1
1 46 GLU QB 32 no 100.0 80.7 1.655 2.050 0.396 14 8 yes 1.013 1 12
1 46 GLU QG 40 no 100.0 84.2 0.098 0.116 0.018 12 4 no 0.311 0 0
1 47 VAL QG 8 no 100.0 99.8 5.731 5.742 0.011 21 1 no 0.206 0 0
1 48 VAL QG 49 no 65.0 84.3 5.600 6.645 1.045 10 2 yes 1.191 7 16
1 49 PRO QB 31 no 95.0 62.7 0.355 0.566 0.211 14 8 no 0.774 0 1
1 49 PRO QD 67 yes 95.0 84.6 0.179 0.211 0.033 9 8 no 0.774 0 1
1 49 PRO QG 66 no 95.0 93.2 0.564 0.606 0.041 9 8 no 0.909 0 1
1 50 ARG QB 92 no 75.0 67.0 0.025 0.038 0.013 5 1 no 0.283 0 0
1 50 ARG QD 83 no 60.0 88.9 0.048 0.054 0.006 7 4 no 0.159 0 0
1 50 ARG QG 89 no 35.0 42.6 0.008 0.020 0.011 6 3 no 0.203 0 0
1 51 PRO QB 24 yes 100.0 88.7 0.677 0.763 0.086 16 6 no 0.000 0 0
1 51 PRO QD 6 no 100.0 87.1 4.548 5.223 0.675 22 11 no 0.347 0 0
1 51 PRO QG 100 no 100.0 100.0 2.250 2.250 0.000 4 3 no 0.000 0 0
1 52 ARG QB 74 no 60.0 13.6 0.141 1.039 0.898 8 3 yes 1.471 7 13
1 52 ARG QG 103 no 40.0 96.2 0.084 0.088 0.003 3 0 no 0.474 0 0
1 53 PRO QB 36 yes 90.0 62.7 0.977 1.559 0.582 13 6 yes 0.801 0 20
1 53 PRO QD 88 no 65.0 49.9 0.947 1.897 0.951 6 3 yes 0.740 0 17
1 53 PRO QG 46 yes 90.0 98.4 0.449 0.456 0.007 11 4 no 0.155 0 0
1 54 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 17 no 95.0 94.6 6.493 6.866 0.373 17 3 yes 1.122 2 7
1 57 GLU QB 76 yes 100.0 100.0 0.204 0.204 0.000 8 5 no 0.000 0 0
1 62 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 LEU QB 16 no 100.0 91.2 0.073 0.080 0.007 17 3 no 0.336 0 0
1 63 LEU QD 43 yes 100.0 100.0 0.838 0.838 0.000 11 2 no 0.000 0 0
1 64 GLU QB 73 no 95.0 88.1 0.073 0.083 0.010 8 3 no 0.394 0 0
1 64 GLU QG 110 no 15.0 93.9 0.002 0.003 0.000 2 2 no 0.020 0 0
1 65 PRO QB 64 no 60.0 21.3 0.108 0.506 0.399 9 5 no 0.404 0 0
1 65 PRO QD 35 no 40.0 16.6 0.125 0.755 0.630 13 5 yes 0.699 0 27
1 65 PRO QG 115 no 100.0 99.2 0.021 0.021 0.000 1 1 no 0.000 0 0
1 66 GLY QA 72 no 5.0 47.4 0.008 0.016 0.008 8 2 no 0.412 0 0
1 68 GLU QB 69 no 65.0 67.4 1.892 2.808 0.916 8 1 no 0.946 0 11
1 69 TYR QB 75 no 100.0 99.8 3.343 3.350 0.007 8 4 no 0.000 0 0
1 71 ILE QG 21 yes 100.0 100.0 0.423 0.423 0.000 16 2 no 0.000 0 0
1 72 TYR QB 14 yes 100.0 100.0 0.766 0.766 0.000 18 3 no 0.000 0 0
1 73 VAL QG 4 no 60.0 37.7 2.290 6.081 3.791 26 5 yes 1.758 21 48
1 74 ILE QG 82 yes 100.0 97.7 3.276 3.354 0.079 7 3 no 0.450 0 0
1 76 LEU QB 29 yes 100.0 100.0 0.606 0.606 0.000 14 2 no 0.000 0 0
1 76 LEU QD 2 no 100.0 96.5 23.591 24.452 0.861 27 11 yes 0.827 0 23
1 77 LYS QB 114 no 100.0 100.0 0.088 0.088 0.000 1 0 no 0.455 0 0
1 78 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 78 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 79 ASN QB 93 no 85.0 24.6 0.000 0.000 0.000 5 2 no 0.039 0 0
1 79 ASN QD 99 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 LYS QB 23 no 60.0 23.1 0.182 0.789 0.607 16 6 yes 1.103 1 4
1 81 LYS QD 101 no 100.0 100.0 0.019 0.019 0.000 4 4 no 0.145 0 0
1 81 LYS QE 55 no 55.0 7.9 0.238 3.017 2.780 10 9 no 0.460 0 0
1 81 LYS QG 45 yes 100.0 75.7 0.202 0.266 0.065 11 4 no 0.291 0 0
1 82 SER QB 12 no 70.0 63.7 0.950 1.492 0.542 19 3 yes 0.880 0 48
1 83 GLU QB 57 yes 100.0 100.0 0.307 0.307 0.000 9 0 no 0.000 0 0
1 84 PRO QB 85 no 100.0 100.0 0.039 0.039 0.000 6 1 no 0.000 0 0
1 84 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 85 LEU QB 30 no 100.0 96.3 1.769 1.837 0.068 14 5 no 0.317 0 0
1 85 LEU QD 1 no 100.0 99.5 7.953 7.992 0.040 33 10 no 0.457 0 0
1 86 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 GLY QA 71 yes 100.0 18.1 0.216 1.191 0.975 8 2 no 0.000 0 0
1 88 ARG QB 58 no 95.0 38.8 0.147 0.378 0.231 9 1 yes 0.564 0 13
1 89 LYS QB 48 no 65.0 27.3 0.205 0.750 0.546 10 1 yes 1.755 7 7
1 90 LYS QB 68 yes 100.0 98.5 0.269 0.273 0.004 8 1 no 0.287 0 0
1 90 LYS QG 39 yes 95.0 95.0 0.604 0.636 0.032 12 3 no 0.620 0 1
stop_
save_
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