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 |
|
|
635799 |
6fzk   |
34246 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fzk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 39.3
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 36.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.815
_Stereo_assign_list.Total_e_high_states 461.352
_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 23 ARG QB 63 yes 95.0 87.9 1.794 2.041 0.247 10 6 no 0.901 0 1
1 24 MET QB 120 no 10.0 14.9 0.008 0.057 0.048 1 0 no 0.765 0 2
1 25 VAL QG 24 yes 95.0 83.5 3.267 3.912 0.646 16 4 yes 1.638 3 6
1 27 LEU QB 23 no 100.0 97.6 1.677 1.718 0.041 16 4 no 0.260 0 0
1 27 LEU QD 59 no 70.0 55.2 3.479 6.299 2.820 10 3 yes 1.807 22 25
1 28 GLU QB 93 yes 100.0 96.9 2.115 2.182 0.067 6 1 no 0.350 0 0
1 29 PRO QB 32 yes 100.0 91.9 0.761 0.829 0.067 13 3 no 0.265 0 0
1 29 PRO QD 110 yes 80.0 99.6 0.179 0.180 0.001 3 2 no 0.078 0 0
1 29 PRO QG 43 no 100.0 52.2 1.041 1.995 0.954 12 4 no 0.350 0 0
1 30 ASP QB 74 no 100.0 68.4 0.179 0.262 0.083 8 1 no 0.248 0 0
1 31 MET QB 77 yes 100.0 83.2 2.437 2.928 0.491 8 2 no 0.880 0 3
1 31 MET QG 51 yes 85.0 84.8 4.659 5.496 0.837 11 3 yes 1.600 4 15
1 33 ILE QG 19 yes 100.0 74.2 0.939 1.266 0.327 17 4 no 0.585 0 3
1 34 SER QB 67 no 100.0 78.1 2.569 3.287 0.719 9 1 no 0.150 0 0
1 35 LYS QB 117 no 95.0 78.6 0.057 0.072 0.015 2 1 no 0.478 0 0
1 35 LYS QG 87 yes 85.0 78.7 1.511 1.919 0.409 7 3 yes 1.341 3 3
1 36 ASN QB 76 yes 95.0 79.2 7.127 8.995 1.868 8 2 yes 1.937 14 17
1 37 GLU QB 16 yes 100.0 80.2 6.782 8.453 1.672 18 5 yes 1.471 1 1
1 37 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 MET QB 104 no 55.0 40.3 0.978 2.428 1.450 4 2 no 0.566 0 1
1 39 VAL QG 31 no 100.0 95.2 17.088 17.953 0.866 13 3 no 0.447 0 0
1 40 LYS QB 82 no 100.0 87.7 1.496 1.706 0.210 8 5 no 0.322 0 0
1 40 LYS QD 55 yes 100.0 78.0 3.332 4.274 0.942 11 6 no 0.901 0 1
1 40 LYS QE 56 yes 90.0 64.0 3.246 5.074 1.829 11 8 yes 1.219 5 10
1 40 LYS QG 49 yes 100.0 84.3 0.968 1.149 0.180 12 7 no 0.311 0 0
1 41 LEU QB 20 no 50.0 16.0 0.059 0.370 0.311 17 5 no 0.563 0 1
1 41 LEU QD 10 no 55.0 23.9 1.663 6.957 5.294 20 8 yes 2.476 29 55
1 42 LEU QB 12 no 100.0 80.5 6.526 8.107 1.581 20 9 no 0.370 0 0
1 42 LEU QD 2 no 100.0 90.8 31.294 34.477 3.184 35 9 yes 2.459 11 13
1 43 GLU QB 42 no 85.0 89.4 1.618 1.811 0.193 12 4 yes 1.044 1 3
1 43 GLU QG 54 no 70.0 50.5 2.302 4.558 2.256 11 5 yes 1.631 16 46
1 46 GLN QB 114 yes 100.0 79.7 0.484 0.607 0.123 2 0 no 0.370 0 0
1 46 GLN QG 90 yes 80.0 80.3 4.257 5.303 1.046 6 0 yes 1.386 9 18
1 47 TYR QB 28 yes 100.0 89.4 2.086 2.332 0.246 15 4 no 0.370 0 0
1 48 ARG QB 107 no 65.0 10.2 0.085 0.832 0.747 3 1 yes 1.216 9 13
1 49 GLN QB 41 no 100.0 79.3 1.493 1.881 0.389 12 4 no 0.585 0 3
1 49 GLN QG 36 yes 100.0 97.7 0.554 0.566 0.013 12 1 no 0.169 0 0
1 50 VAL QG 3 no 80.0 65.5 9.074 13.863 4.789 35 11 yes 2.206 37 67
1 51 SER QB 116 no 70.0 49.1 1.459 2.970 1.510 2 1 yes 1.259 20 28
1 52 LYS QB 88 yes 85.0 45.7 2.502 5.474 2.972 7 4 yes 2.130 18 27
1 52 LYS QD 119 no 65.0 27.2 0.262 0.965 0.703 2 2 no 0.976 0 14
1 52 LYS QE 115 yes 85.0 73.7 0.826 1.121 0.295 2 1 yes 1.058 2 6
1 52 LYS QG 71 yes 100.0 51.1 0.381 0.744 0.364 9 2 no 0.976 0 7
1 53 MET QB 46 yes 80.0 62.1 1.732 2.791 1.058 12 5 no 0.385 0 0
1 53 MET QG 75 yes 80.0 68.1 1.554 2.283 0.729 8 2 yes 1.478 1 1
1 55 ARG QB 118 yes 100.0 92.0 0.750 0.816 0.066 2 2 no 0.430 0 0
1 55 ARG QD 95 no 90.0 72.3 2.077 2.874 0.797 6 2 no 0.988 0 2
1 55 ARG QG 96 no 100.0 77.8 0.907 1.165 0.258 6 3 no 0.585 0 3
1 56 PRO QB 102 no 100.0 98.0 0.320 0.327 0.007 5 1 no 0.136 0 0
1 57 GLY QA 89 no 100.0 95.1 1.385 1.457 0.072 6 0 no 0.335 0 0
1 58 GLU QB 40 no 95.0 92.0 2.459 2.674 0.215 12 4 no 0.820 0 2
1 58 GLU QG 53 no 30.0 61.7 0.470 0.763 0.292 11 5 no 0.768 0 6
1 59 PHE QB 7 no 100.0 82.4 0.623 0.756 0.133 22 5 no 0.419 0 0
1 61 VAL QG 22 no 100.0 99.4 26.467 26.638 0.171 16 4 yes 1.405 3 3
1 64 ASN QB 83 yes 95.0 87.4 0.229 0.262 0.033 7 1 no 0.407 0 0
1 65 SER QB 15 no 100.0 80.4 0.300 0.373 0.073 18 1 no 0.659 0 2
1 66 ILE QG 35 yes 90.0 81.5 0.406 0.498 0.092 12 1 no 0.673 0 2
1 67 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 67 GLU QG 29 yes 100.0 98.6 0.887 0.900 0.013 14 2 no 0.363 0 0
1 68 MET QB 26 no 100.0 89.7 1.581 1.762 0.181 16 7 yes 1.006 1 2
1 68 MET QG 48 yes 80.0 38.6 1.509 3.911 2.401 12 7 yes 2.230 14 15
1 69 ILE QG 66 no 55.0 41.5 0.031 0.074 0.043 9 1 no 0.499 0 0
1 70 ARG QB 58 no 70.0 69.7 0.922 1.323 0.401 10 1 yes 1.631 3 6
1 70 ARG QD 62 no 65.0 92.8 0.391 0.422 0.030 10 6 no 0.757 0 1
1 70 ARG QG 45 no 75.0 5.6 0.030 0.531 0.502 12 5 yes 1.342 2 8
1 72 PRO QB 94 no 75.0 67.7 0.267 0.395 0.128 6 2 no 0.621 0 1
1 72 PRO QD 98 yes 90.0 77.2 1.748 2.265 0.518 5 0 yes 1.655 3 5
1 73 PHE QB 113 yes 100.0 100.0 0.261 0.261 0.000 2 0 no 0.000 0 0
1 74 ASP QB 65 no 40.0 14.4 0.020 0.138 0.118 9 0 no 0.579 0 1
1 75 PHE QB 25 yes 100.0 96.9 2.375 2.451 0.076 16 5 no 0.333 0 0
1 76 PRO QB 70 no 100.0 98.7 2.165 2.194 0.029 9 2 no 0.166 0 0
1 76 PRO QD 11 yes 100.0 32.1 0.416 1.295 0.879 20 9 no 0.333 0 0
1 76 PRO QG 61 no 100.0 92.2 0.963 1.045 0.082 10 4 no 0.281 0 0
1 79 LYS QB 64 yes 95.0 93.1 2.231 2.397 0.166 9 0 yes 1.187 1 1
1 79 LYS QG 112 no 95.0 83.0 0.003 0.004 0.001 2 0 no 0.195 0 0
1 80 GLU QB 92 no 80.0 89.0 0.679 0.763 0.084 6 1 no 0.677 0 4
1 80 GLU QG 103 no 55.0 10.7 0.085 0.797 0.712 4 0 yes 1.246 9 14
1 81 GLY QA 73 no 60.0 19.9 0.143 0.720 0.577 9 4 no 0.621 0 1
1 82 GLN QB 39 no 55.0 22.8 0.228 1.001 0.772 12 4 yes 1.193 2 19
1 82 GLN QG 38 no 65.0 43.8 0.223 0.509 0.286 12 4 yes 1.000 1 14
1 83 VAL QG 27 no 100.0 98.6 29.682 30.107 0.425 15 1 yes 0.898 0 13
1 84 ARG QB 86 no 75.0 62.0 0.255 0.412 0.156 7 3 no 0.430 0 0
1 84 ARG QD 81 yes 75.0 31.4 0.229 0.730 0.500 8 4 yes 1.327 5 6
1 84 ARG QG 30 yes 90.0 60.1 0.299 0.498 0.199 13 3 no 0.523 0 2
1 86 ARG QB 6 yes 95.0 95.1 7.462 7.842 0.381 23 8 no 0.710 0 3
1 87 LEU QB 37 no 95.0 16.4 0.064 0.391 0.327 12 4 no 0.132 0 0
1 87 LEU QD 5 no 100.0 98.7 30.693 31.112 0.420 23 7 yes 1.273 3 6
1 89 PHE QB 17 no 100.0 99.3 1.769 1.782 0.013 17 1 no 0.140 0 0
1 90 ASP QB 57 yes 90.0 87.4 2.815 3.222 0.407 10 1 yes 1.271 2 6
1 91 GLY QA 69 no 100.0 88.1 2.470 2.803 0.333 9 2 no 0.169 0 0
1 92 ASP QB 80 yes 100.0 97.7 2.361 2.415 0.055 8 3 no 0.270 0 0
1 93 HIS QB 18 no 100.0 88.4 1.884 2.132 0.248 17 4 no 0.328 0 0
1 94 LEU QB 13 yes 95.0 88.9 0.268 0.302 0.033 19 6 no 0.598 0 2
1 94 LEU QD 1 no 95.0 93.4 25.304 27.088 1.784 38 7 yes 2.359 10 17
1 97 ILE QG 34 yes 100.0 91.9 0.841 0.914 0.074 12 1 no 0.239 0 0
1 98 VAL QG 4 no 100.0 99.2 47.794 48.190 0.397 34 9 no 0.633 0 4
1 99 ASN QB 9 yes 90.0 42.2 1.069 2.532 1.464 20 5 yes 1.203 4 16
1 100 MET QB 60 no 100.0 93.1 1.419 1.523 0.104 10 4 no 0.256 0 0
1 100 MET QG 79 no 20.0 37.2 0.507 1.362 0.855 8 3 yes 1.188 8 17
1 101 GLU QB 50 yes 95.0 38.1 0.175 0.459 0.284 11 2 no 0.522 0 2
1 101 GLU QG 52 no 80.0 49.9 0.130 0.261 0.131 11 5 no 0.646 0 3
1 102 ASN QB 44 yes 100.0 86.8 6.118 7.045 0.927 12 5 yes 1.207 2 15
1 103 ASN QB 68 yes 100.0 85.1 0.445 0.523 0.078 9 2 no 0.227 0 0
1 104 ARG QB 78 yes 95.0 77.9 2.248 2.885 0.637 8 3 yes 0.885 0 14
1 104 ARG QD 97 no 30.0 15.4 0.292 1.895 1.602 6 5 yes 1.174 10 24
1 104 ARG QG 84 yes 90.0 87.7 1.928 2.199 0.271 7 2 yes 1.496 2 4
1 105 GLN QB 72 yes 100.0 99.9 0.151 0.151 0.000 9 3 no 0.041 0 0
1 105 GLN QG 33 no 100.0 98.5 3.299 3.349 0.050 13 5 no 0.314 0 0
1 106 PHE QB 21 no 100.0 98.5 4.536 4.605 0.069 16 2 no 0.397 0 0
1 107 GLY QA 91 no 100.0 93.3 0.784 0.841 0.057 6 1 no 0.346 0 0
1 109 PHE QB 8 no 100.0 37.4 1.332 3.560 2.227 20 5 yes 3.177 11 12
1 110 ARG QB 100 no 70.0 24.8 0.046 0.187 0.141 5 1 no 0.706 0 3
1 110 ARG QD 85 no 45.0 2.2 0.048 2.128 2.080 7 3 yes 2.600 8 17
1 110 ARG QG 121 no 80.0 76.5 0.037 0.048 0.011 1 1 no 0.419 0 0
1 111 LEU QB 47 no 100.0 91.4 0.903 0.988 0.085 12 6 no 0.419 0 0
1 111 LEU QD 14 no 95.0 91.7 13.654 14.883 1.229 19 8 yes 1.769 4 5
1 112 ASP QB 105 no 65.0 18.2 0.321 1.764 1.443 3 0 yes 4.030 12 13
1 113 PRO QB 99 no 50.0 83.8 0.728 0.870 0.141 5 1 no 0.631 0 2
1 113 PRO QD 109 yes 100.0 97.0 0.598 0.617 0.019 3 2 no 0.249 0 0
1 113 PRO QG 111 no 100.0 100.0 0.054 0.054 0.000 3 3 no 0.400 0 0
1 114 ARG QB 108 no 65.0 0.4 0.001 0.166 0.165 3 2 no 0.313 0 0
1 114 ARG QG 106 no 60.0 26.6 0.071 0.267 0.196 3 1 yes 1.007 1 9
stop_
save_
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