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 |
|
|
636328 |
6h0j   |
34299 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h0j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 55
_Stereo_assign_list.Swap_percentage 45.5
_Stereo_assign_list.Deassign_count 85
_Stereo_assign_list.Deassign_percentage 70.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 233.316
_Stereo_assign_list.Total_e_high_states 826.662
_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 6 LEU QB 81 no 100.0 68.6 4.759 6.941 2.181 15 3 yes 1.760 9 44
1 6 LEU QD 87 no 100.0 100.0 7.589 7.590 0.001 14 4 no 0.057 0 0
1 7 LEU QB 62 no 100.0 53.6 1.595 2.977 1.382 20 2 yes 1.107 19 21
1 7 LEU QD 83 no 100.0 96.9 6.512 6.720 0.208 15 4 no 0.682 0 6
1 9 SER QB 96 no 75.0 86.5 6.153 7.116 0.963 11 0 yes 1.740 5 20
1 10 LYS QB 110 yes 100.0 95.7 6.653 6.954 0.301 8 3 yes 0.557 0 17
1 10 LYS QD 116 no 60.0 27.7 0.163 0.588 0.425 3 0 yes 0.985 0 13
1 10 LYS QE 119 no 45.0 75.1 0.678 0.903 0.225 3 2 no 0.486 0 0
1 10 LYS QG 111 no 100.0 93.6 0.299 0.320 0.020 8 4 no 0.334 0 0
1 11 LEU QB 61 no 100.0 29.4 0.489 1.662 1.173 21 10 yes 1.112 20 57
1 11 LEU QD 44 yes 100.0 87.7 29.330 33.443 4.113 29 10 yes 0.906 0 117
1 13 GLY QA 90 yes 100.0 72.0 2.036 2.826 0.790 13 2 yes 0.795 0 20
1 14 LEU QB 39 yes 100.0 65.1 13.292 20.404 7.112 31 16 yes 1.291 82 182
1 14 LEU QD 18 no 100.0 87.9 22.130 25.184 3.054 40 18 yes 1.152 15 60
1 18 GLU QB 31 no 100.0 68.1 4.358 6.396 2.037 33 6 yes 1.179 20 80
1 18 GLU QG 69 yes 100.0 80.2 0.820 1.023 0.203 18 3 no 0.450 0 0
1 19 GLN QB 30 yes 100.0 43.4 0.955 2.199 1.245 34 18 yes 1.070 3 21
1 19 GLN QE 6 no 100.0 81.4 8.234 10.121 1.888 52 25 yes 0.900 0 58
1 19 GLN QG 10 no 100.0 18.2 1.724 9.464 7.739 47 22 yes 1.006 1 175
1 20 ARG QB 68 no 100.0 72.1 2.333 3.237 0.904 19 9 no 0.792 0 15
1 20 ARG QD 101 yes 85.0 43.4 0.662 1.524 0.862 10 4 yes 1.059 4 23
1 20 ARG QG 71 no 70.0 48.9 2.764 5.655 2.891 18 8 yes 1.852 42 82
1 22 VAL QG 35 no 100.0 85.9 8.891 10.353 1.462 32 7 yes 0.816 0 51
1 24 ARG QB 76 yes 100.0 58.6 1.044 1.784 0.739 17 7 yes 0.939 0 21
1 24 ARG QD 82 no 85.0 62.4 1.650 2.642 0.993 15 4 yes 1.703 4 60
1 25 LYS QB 75 no 100.0 87.4 7.166 8.198 1.033 17 7 yes 1.028 1 20
1 25 LYS QD 121 no 100.0 51.2 0.046 0.090 0.044 2 0 no 0.544 0 1
1 25 LYS QG 104 yes 90.0 91.1 1.243 1.365 0.122 9 2 no 0.960 0 2
1 26 LEU QB 65 no 100.0 95.5 0.868 0.909 0.041 20 7 no 0.188 0 0
1 26 LEU QD 22 yes 100.0 77.1 7.699 9.987 2.288 38 23 yes 0.919 0 62
1 27 VAL QG 16 no 100.0 83.1 6.850 8.244 1.394 40 8 yes 0.840 0 20
1 28 LEU QB 59 yes 100.0 69.3 0.582 0.840 0.258 21 4 no 0.416 0 0
1 28 LEU QD 20 yes 100.0 98.2 20.066 20.424 0.358 39 13 no 0.500 0 0
1 29 ASP QB 17 no 100.0 71.1 10.932 15.375 4.443 40 14 yes 1.706 20 26
1 30 GLN QB 37 no 45.0 0.2 0.004 2.569 2.566 31 15 yes 1.384 40 100
1 30 GLN QE 26 yes 100.0 60.2 5.300 8.808 3.508 36 20 yes 1.715 40 113
1 30 GLN QG 7 yes 100.0 39.5 5.990 15.182 9.192 51 27 yes 2.007 2 35
1 33 SER QB 94 yes 85.0 62.0 0.888 1.433 0.545 12 3 yes 1.155 3 12
1 34 VAL QG 5 yes 100.0 90.4 25.486 28.179 2.693 53 16 yes 1.015 3 44
1 35 LEU QB 25 no 100.0 93.9 9.487 10.099 0.612 36 8 yes 0.675 0 20
1 35 LEU QD 1 no 100.0 89.8 27.007 30.069 3.062 84 21 yes 0.807 0 99
1 36 GLY QA 89 yes 100.0 93.2 3.151 3.382 0.231 13 0 no 0.583 0 5
1 37 TYR QB 13 no 100.0 70.5 5.930 8.409 2.479 43 9 yes 0.971 0 71
1 39 SER QB 112 no 40.0 31.2 0.190 0.609 0.419 7 0 no 0.856 0 14
1 41 GLU QB 118 no 100.0 72.7 2.117 2.912 0.795 3 2 no 0.439 0 0
1 41 GLU QG 109 no 100.0 99.5 1.225 1.232 0.006 8 2 no 0.425 0 0
1 42 SER QB 120 no 45.0 25.0 0.013 0.053 0.039 2 0 no 0.433 0 0
1 43 LEU QB 64 yes 100.0 32.1 0.400 1.246 0.846 20 6 yes 0.994 0 20
1 43 LEU QD 15 yes 100.0 67.2 11.367 16.919 5.552 42 13 yes 1.742 20 78
1 44 ASP QB 33 yes 100.0 53.7 5.039 9.380 4.341 33 14 yes 1.148 22 121
1 46 HIS QB 72 no 85.0 14.0 0.095 0.676 0.581 17 1 yes 0.656 0 20
1 47 GLU QB 88 no 100.0 72.0 1.785 2.479 0.695 14 8 yes 0.921 0 40
1 47 GLU QG 40 yes 100.0 22.8 1.913 8.393 6.480 31 17 yes 1.421 67 204
1 48 SER QB 54 yes 90.0 34.7 0.503 1.448 0.945 24 9 yes 1.004 1 29
1 49 PHE QB 50 no 100.0 14.6 0.496 3.402 2.906 26 4 yes 1.050 9 60
1 50 LYS QB 52 yes 100.0 63.5 2.961 4.664 1.704 26 12 yes 1.172 3 49
1 50 LYS QD 117 no 80.0 79.4 0.553 0.697 0.144 3 1 yes 1.027 1 3
1 50 LYS QE 115 no 65.0 45.0 0.411 0.914 0.503 4 3 yes 1.315 11 33
1 50 LYS QG 79 no 55.0 0.1 0.000 0.201 0.201 16 5 no 0.628 0 3
1 51 ASP QB 38 yes 100.0 30.8 1.984 6.436 4.452 31 16 yes 1.154 22 81
1 52 LEU QB 36 no 100.0 29.4 1.630 5.541 3.911 32 12 yes 1.416 27 140
1 52 LEU QD 3 yes 100.0 41.3 6.822 16.516 9.694 54 21 yes 1.416 34 138
1 53 GLY QA 80 yes 100.0 98.1 0.215 0.219 0.004 16 6 no 0.262 0 0
1 54 PHE QB 14 no 100.0 70.2 4.254 6.059 1.805 42 8 yes 0.930 0 53
1 55 ASP QB 86 no 90.0 44.1 0.785 1.779 0.995 14 1 yes 0.951 0 23
1 57 LEU QB 58 no 100.0 41.3 0.995 2.409 1.414 21 4 yes 0.859 0 52
1 57 LEU QD 93 no 100.0 99.6 1.768 1.775 0.008 12 3 no 0.190 0 0
1 60 LEU QB 98 yes 100.0 98.4 5.556 5.646 0.090 11 2 no 0.467 0 0
1 60 LEU QD 63 yes 95.0 79.8 6.987 8.754 1.767 20 5 yes 2.057 3 62
1 61 GLU QB 113 no 100.0 92.1 2.238 2.430 0.193 4 2 no 0.500 0 0
1 61 GLU QG 42 yes 100.0 45.7 2.533 5.546 3.013 29 6 yes 1.163 9 100
1 62 LEU QB 34 yes 100.0 51.9 2.048 3.948 1.899 32 6 yes 1.135 20 45
1 62 LEU QD 2 no 100.0 92.9 32.919 35.454 2.535 67 19 yes 0.638 0 20
1 63 ARG QB 77 yes 100.0 82.7 2.263 2.735 0.473 16 3 no 0.519 0 5
1 64 ASP QB 53 yes 100.0 81.1 5.128 6.326 1.198 24 6 yes 0.552 0 10
1 65 HIS QB 12 yes 100.0 46.5 7.712 16.570 8.858 44 16 yes 1.120 40 103
1 66 LEU QB 48 yes 100.0 46.8 1.761 3.763 2.002 27 15 yes 1.196 21 78
1 66 LEU QD 23 yes 95.0 81.8 11.482 14.040 2.557 37 16 yes 1.773 3 83
1 67 GLN QB 84 yes 100.0 42.5 0.392 0.924 0.532 15 5 yes 0.947 0 40
1 67 GLN QE 29 no 100.0 52.6 5.468 10.389 4.920 34 18 yes 0.742 0 95
1 67 GLN QG 9 yes 100.0 37.6 6.122 16.266 10.144 48 20 yes 1.474 43 157
1 71 GLY QA 67 no 90.0 76.4 0.834 1.092 0.258 19 5 no 0.862 0 8
1 72 LEU QB 70 yes 100.0 24.6 0.638 2.596 1.958 18 6 yes 1.231 20 80
1 72 LEU QD 85 yes 95.0 94.3 4.600 4.877 0.276 15 9 yes 1.094 1 3
1 73 ASN QB 95 no 65.0 25.1 0.117 0.466 0.349 12 8 no 0.877 0 7
1 73 ASN QD 114 no 60.0 59.2 0.382 0.646 0.264 4 3 no 0.877 0 7
1 74 LEU QB 49 yes 100.0 92.5 11.375 12.298 0.923 27 19 yes 0.997 0 56
1 74 LEU QD 24 yes 95.0 70.4 12.190 17.318 5.128 37 19 yes 2.265 14 127
1 75 SER QB 92 yes 90.0 79.0 1.534 1.943 0.409 13 4 yes 1.110 1 8
1 78 LEU QB 47 no 100.0 81.3 3.829 4.711 0.882 27 8 no 0.722 0 10
1 78 LEU QD 4 no 100.0 86.6 26.190 30.244 4.054 54 23 yes 0.701 0 41
1 79 ILE QG 45 yes 100.0 82.2 2.159 2.626 0.466 27 5 no 0.535 0 4
1 80 PHE QB 41 no 100.0 42.2 0.998 2.364 1.366 29 2 yes 1.079 2 40
1 81 ASP QB 66 no 65.0 27.7 0.366 1.321 0.956 19 4 yes 1.296 1 32
1 82 HIS QB 27 no 100.0 78.9 6.488 8.225 1.738 35 9 yes 1.019 6 66
1 83 PRO QB 99 no 100.0 79.8 2.614 3.274 0.661 11 4 yes 0.717 0 43
1 83 PRO QD 60 yes 100.0 15.4 0.290 1.889 1.599 21 7 yes 0.788 0 71
1 83 PRO QG 74 yes 100.0 66.3 3.529 5.322 1.794 17 5 yes 0.974 0 61
1 85 PRO QB 105 no 100.0 100.0 3.182 3.182 0.000 9 3 no 0.270 0 0
1 85 PRO QD 19 no 100.0 26.5 0.657 2.479 1.822 39 7 yes 1.021 1 59
1 86 HIS QB 21 no 100.0 71.3 12.939 18.147 5.208 38 2 yes 0.932 0 60
1 88 VAL QG 8 no 100.0 96.1 28.136 29.271 1.135 49 10 yes 0.648 0 35
1 90 GLU QB 106 yes 100.0 94.4 2.049 2.169 0.121 9 4 no 0.479 0 0
1 90 GLU QG 57 no 100.0 51.4 1.388 2.701 1.313 22 5 yes 0.836 0 40
1 91 HIS QB 28 yes 100.0 86.6 3.557 4.109 0.551 35 11 yes 0.602 0 27
1 92 LEU QB 73 yes 100.0 36.1 0.186 0.516 0.330 17 5 no 0.450 0 0
1 92 LEU QD 32 yes 100.0 88.9 17.966 20.206 2.240 33 14 yes 0.756 0 61
1 93 LEU QB 97 yes 100.0 99.1 5.118 5.167 0.048 11 1 no 0.269 0 0
1 93 LEU QD 43 yes 100.0 87.5 11.837 13.532 1.695 29 9 yes 0.761 0 93
1 94 GLU QB 102 no 95.0 50.1 0.312 0.623 0.311 10 7 yes 1.091 1 37
1 94 GLU QG 78 no 85.0 45.4 0.137 0.301 0.165 16 5 no 0.607 0 6
1 95 GLN QB 100 yes 100.0 86.3 1.737 2.012 0.275 11 5 no 0.637 0 9
1 95 GLN QE 11 no 100.0 19.8 3.397 17.162 13.765 47 25 yes 1.009 1 51
1 95 GLN QG 55 no 100.0 12.6 0.645 5.137 4.492 24 14 yes 0.982 0 93
1 96 ILE QG 46 no 100.0 27.2 1.219 4.474 3.256 27 8 yes 1.276 19 82
1 97 PRO QB 103 yes 100.0 78.3 2.633 3.362 0.729 9 2 yes 0.807 0 20
1 97 PRO QD 51 yes 100.0 21.5 0.470 2.185 1.714 26 12 yes 0.838 0 63
1 97 PRO QG 91 no 100.0 91.0 0.165 0.181 0.016 13 4 no 0.152 0 0
1 98 GLY QA 108 yes 100.0 100.0 0.939 0.939 0.000 8 1 no 0.000 0 0
1 99 ILE QG 56 no 100.0 35.6 2.530 7.102 4.572 23 5 yes 1.538 25 117
1 100 GLY QA 107 no 95.0 48.8 0.074 0.152 0.078 8 1 no 0.587 0 1
stop_
save_
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