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 |
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385493 |
1l1p   |
5298 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l1p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 23.8
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 26.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 44.135
_Stereo_assign_list.Total_e_high_states 248.050
_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 5 GLN QB 90 no 63.3 43.9 0.257 0.584 0.327 5 1 no 0.810 0 22
1 5 GLN QG 126 yes 80.0 51.6 0.234 0.453 0.220 2 1 no 0.810 0 11
1 8 TRP QB 17 no 100.0 99.7 2.116 2.123 0.007 13 0 no 0.098 0 0
1 9 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QD 112 no 70.0 49.7 0.265 0.533 0.268 3 0 yes 1.016 1 21
1 9 LYS QG 111 no 76.7 35.7 0.266 0.744 0.478 3 0 yes 1.548 6 13
1 10 GLU QB 49 no 83.3 72.8 0.809 1.112 0.303 8 2 no 0.801 0 12
1 10 GLU QG 118 yes 86.7 67.0 0.118 0.176 0.058 3 2 no 0.501 0 2
1 11 LYS QB 74 no 100.0 81.2 0.801 0.987 0.186 6 1 no 0.764 0 9
1 11 LYS QD 83 no 53.3 50.8 0.667 1.312 0.645 5 0 yes 1.394 7 17
1 11 LYS QG 73 yes 80.0 91.6 0.975 1.065 0.089 6 1 yes 1.437 1 2
1 12 ASP QB 82 no 50.0 27.6 0.037 0.135 0.098 5 0 no 0.731 0 6
1 13 GLY QA 100 no 100.0 16.4 0.019 0.116 0.097 4 0 no 0.419 0 0
1 15 VAL QG 15 no 100.0 70.0 10.421 14.885 4.464 14 5 yes 2.163 39 69
1 16 GLU QB 32 no 96.7 73.0 1.618 2.217 0.599 9 0 yes 1.403 2 28
1 16 GLU QG 99 no 83.3 87.5 0.874 0.999 0.125 4 0 yes 1.125 1 5
1 18 GLU QB 48 no 70.0 63.9 0.213 0.333 0.120 8 2 no 0.647 0 9
1 18 GLU QG 117 yes 80.0 98.0 0.329 0.336 0.007 3 2 no 0.348 0 0
1 19 ASP QB 21 no 70.0 24.3 0.808 3.331 2.523 12 2 yes 1.093 1 33
1 20 ARG QB 31 yes 83.3 68.9 0.211 0.306 0.095 9 0 no 0.631 0 3
1 21 VAL QG 29 yes 100.0 99.4 12.131 12.203 0.072 11 4 no 0.362 0 0
1 24 ASP QB 72 no 46.7 21.8 0.122 0.558 0.437 6 1 yes 1.235 3 9
1 25 PHE QB 13 no 100.0 84.0 0.843 1.003 0.160 14 1 no 0.574 0 2
1 27 GLY QA 43 yes 100.0 85.9 0.807 0.940 0.133 8 0 no 0.451 0 0
1 28 SER QB 6 yes 100.0 86.2 2.037 2.363 0.326 18 1 no 0.627 0 5
1 29 VAL QG 4 no 83.3 43.6 2.033 4.656 2.624 19 2 yes 1.829 22 88
1 30 ASP QB 34 no 23.3 71.2 0.002 0.003 0.001 9 1 no 0.066 0 0
1 31 GLY QA 125 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.137 0 0
1 32 GLU QB 71 no 93.3 91.8 1.486 1.620 0.133 6 1 no 0.791 0 4
1 32 GLU QG 130 no 53.3 35.6 0.232 0.653 0.421 1 0 yes 1.356 11 15
1 33 GLU QB 57 yes 86.7 78.9 0.257 0.325 0.069 7 1 no 0.581 0 4
1 33 GLU QG 89 no 60.0 51.3 0.153 0.299 0.145 5 1 no 0.769 0 17
1 34 PHE QB 33 yes 93.3 93.0 1.227 1.319 0.093 9 1 no 0.623 0 3
1 35 GLU QB 70 no 96.7 96.0 1.164 1.213 0.049 6 1 no 0.931 0 2
1 35 GLU QG 88 no 53.3 54.2 0.431 0.795 0.364 5 1 yes 1.540 9 17
1 36 GLY QA 64 yes 100.0 66.9 0.450 0.672 0.222 6 0 no 0.661 0 4
1 37 GLY QA 18 yes 100.0 83.9 1.865 2.224 0.359 12 1 no 0.603 0 1
1 38 LYS QB 47 no 70.0 22.8 0.082 0.360 0.278 8 1 yes 0.668 0 20
1 38 LYS QE 94 no 56.7 24.1 0.284 1.175 0.892 5 2 yes 1.793 16 25
1 38 LYS QG 77 no 60.0 54.2 0.359 0.663 0.304 6 3 yes 1.190 9 17
1 40 SER QB 55 no 53.3 1.5 0.007 0.486 0.479 7 0 yes 0.899 0 26
1 41 ASP QB 63 no 60.0 87.2 0.884 1.014 0.130 6 0 no 0.660 0 2
1 42 PHE QB 11 no 100.0 98.3 0.707 0.720 0.012 15 0 no 0.307 0 0
1 43 VAL QG 5 no 56.7 63.6 4.583 7.209 2.626 18 0 yes 1.884 102 110
1 44 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 44 LEU QD 8 no 100.0 82.9 13.089 15.798 2.709 18 5 yes 1.105 1 3
1 46 MET QB 62 no 76.7 100.0 0.031 0.031 0.000 6 0 no 0.000 0 0
1 46 MET QG 110 no 96.7 89.9 1.206 1.342 0.136 3 0 no 0.837 0 3
1 47 GLY QA 98 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.172 0 0
1 48 GLN QB 56 no 100.0 100.0 0.006 0.006 0.000 7 1 no 0.270 0 0
1 48 GLN QG 113 no 96.7 92.3 0.068 0.073 0.006 3 1 no 0.371 0 0
1 49 GLY QA 81 no 96.7 97.3 1.734 1.781 0.047 5 0 no 0.883 0 1
1 50 ARG QB 37 yes 96.7 70.0 0.272 0.388 0.116 9 4 no 0.554 0 4
1 50 ARG QD 40 yes 100.0 91.8 1.044 1.137 0.093 9 5 no 0.612 0 1
1 50 ARG QG 103 no 100.0 88.8 0.064 0.073 0.008 4 1 no 0.572 0 1
1 51 MET QB 69 no 90.0 87.7 0.512 0.584 0.072 6 1 yes 1.010 1 3
1 51 MET QG 14 yes 90.0 67.7 1.634 2.415 0.781 14 3 yes 1.816 6 6
1 52 ILE QG 23 no 100.0 86.8 7.475 8.613 1.138 12 3 no 0.612 0 1
1 54 GLY QA 87 no 73.3 77.2 0.016 0.021 0.005 5 1 no 0.635 0 1
1 55 PHE QB 42 no 100.0 98.7 0.675 0.684 0.009 8 0 no 0.192 0 0
1 57 ASP QB 54 no 73.3 86.4 0.084 0.098 0.013 7 0 no 0.554 0 1
1 58 GLY QA 46 no 86.7 67.4 0.200 0.296 0.097 8 1 no 0.685 0 1
1 59 ILE QG 68 no 100.0 92.2 0.032 0.035 0.003 6 1 no 0.206 0 0
1 60 LYS QB 45 no 66.7 40.6 0.098 0.240 0.143 8 1 no 0.683 0 10
1 60 LYS QG 86 no 66.7 3.1 0.012 0.386 0.374 5 1 yes 1.146 4 12
1 61 GLY QA 28 yes 100.0 43.0 1.655 3.849 2.194 11 4 no 0.109 0 0
1 62 HIS QB 44 yes 96.7 94.7 0.470 0.496 0.026 8 1 no 0.746 0 1
1 63 LYS QB 67 no 96.7 91.1 0.033 0.036 0.003 6 1 no 0.344 0 0
1 63 LYS QG 124 no 100.0 0.0 0.000 0.330 0.330 2 0 yes 1.053 1 12
1 65 GLY QA 97 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.133 0 0
1 66 GLU QB 61 yes 100.0 99.6 2.310 2.321 0.010 6 0 no 0.236 0 0
1 66 GLU QG 109 no 53.3 73.9 0.791 1.071 0.280 3 0 no 0.927 0 9
1 67 GLU QB 41 no 76.7 22.5 0.111 0.492 0.381 8 0 no 0.820 0 10
1 67 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 PHE QB 24 no 100.0 100.0 2.261 2.261 0.000 11 0 no 0.000 0 0
1 70 ILE QG 20 no 100.0 76.3 2.175 2.848 0.674 12 2 yes 0.966 0 30
1 71 ASP QB 53 no 50.0 41.0 0.089 0.217 0.128 7 0 no 0.655 0 14
1 72 VAL QG 3 yes 86.7 77.5 10.425 13.456 3.031 19 1 yes 2.293 20 54
1 74 PHE QB 7 yes 100.0 94.4 3.031 3.210 0.179 18 2 no 0.432 0 0
1 75 PRO QB 35 yes 100.0 94.6 2.053 2.171 0.118 9 3 no 0.369 0 0
1 75 PRO QD 36 no 80.0 20.6 0.087 0.425 0.338 9 4 no 0.650 0 11
1 75 PRO QG 39 yes 100.0 80.1 1.006 1.256 0.250 9 5 no 0.552 0 13
1 76 GLU QB 108 no 63.3 16.1 0.052 0.324 0.272 3 0 no 0.908 0 9
1 77 GLU QB 102 no 73.3 56.3 0.111 0.197 0.086 4 1 yes 0.547 0 16
1 77 GLU QG 85 no 83.3 69.5 0.418 0.602 0.184 5 1 no 0.937 0 5
1 78 TYR QB 9 yes 100.0 90.8 4.615 5.083 0.468 16 2 no 0.534 0 1
1 79 HIS QB 25 yes 96.7 98.1 1.152 1.174 0.022 11 1 no 0.669 0 1
1 81 GLU QB 123 no 56.7 54.5 0.067 0.123 0.056 2 0 no 0.587 0 5
1 81 GLU QG 122 no 90.0 75.3 0.079 0.106 0.026 2 0 no 0.649 0 6
1 82 ASN QB 58 no 93.3 79.7 0.012 0.016 0.003 7 2 no 0.135 0 0
1 82 ASN QD 38 yes 96.7 89.1 1.471 1.651 0.180 9 5 no 0.498 0 0
1 83 LEU QB 50 no 100.0 99.8 0.797 0.799 0.002 8 3 no 0.121 0 0
1 83 LEU QD 1 no 100.0 96.6 21.472 22.238 0.765 36 11 yes 1.180 4 23
1 84 LYS QB 60 yes 100.0 100.0 0.440 0.440 0.000 6 0 no 0.000 0 0
1 84 LYS QG 84 no 36.7 92.2 0.063 0.068 0.005 5 1 no 0.256 0 0
1 85 GLY QA 75 no 100.0 83.2 2.736 3.288 0.552 6 2 no 0.432 0 0
1 86 LYS QB 27 no 86.7 44.6 0.570 1.278 0.708 11 4 yes 0.910 0 35
1 86 LYS QE 116 no 50.0 7.9 0.039 0.489 0.450 3 2 yes 1.001 1 20
1 86 LYS QG 76 no 53.3 25.8 0.111 0.431 0.320 6 3 no 0.747 0 21
1 89 LYS QB 30 no 86.7 76.8 5.603 7.293 1.690 10 1 yes 1.039 1 18
1 89 LYS QG 80 yes 93.3 91.2 0.313 0.343 0.030 5 0 no 0.595 0 2
1 90 PHE QB 16 no 100.0 92.0 2.643 2.874 0.231 13 0 no 0.659 0 13
1 92 ILE QG 12 yes 93.3 81.5 0.681 0.836 0.155 15 1 no 0.502 0 1
1 93 ASN QB 22 no 86.7 60.7 0.794 1.307 0.514 12 3 yes 0.809 0 29
1 93 ASN QD 59 no 86.7 85.0 1.879 2.211 0.332 7 4 yes 1.116 1 13
1 94 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 LEU QD 2 no 100.0 99.7 23.156 23.215 0.059 29 6 no 0.409 0 0
1 95 LYS QB 66 no 100.0 97.7 0.707 0.724 0.017 6 1 no 0.209 0 0
1 95 LYS QG 65 no 70.0 88.7 0.181 0.204 0.023 6 1 no 0.898 0 9
1 96 LYS QB 106 no 36.7 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 96 LYS QE 121 no 76.7 4.8 0.014 0.299 0.284 2 0 yes 1.497 2 11
1 97 VAL QG 26 no 100.0 99.9 13.779 13.795 0.016 11 3 no 0.128 0 0
1 98 GLU QB 52 no 100.0 100.0 2.624 2.625 0.001 7 0 no 0.166 0 0
1 98 GLU QG 105 yes 96.7 93.4 0.504 0.540 0.036 3 0 no 0.542 0 2
1 99 GLU QB 79 no 10.0 54.8 0.113 0.207 0.093 5 0 no 0.854 0 4
1 99 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ARG QB 19 yes 100.0 99.9 1.301 1.301 0.001 12 2 no 0.145 0 0
1 100 ARG QD 51 no 50.0 32.5 0.294 0.905 0.610 8 5 yes 1.595 11 23
1 100 ARG QG 10 yes 100.0 96.3 3.185 3.309 0.124 16 5 no 0.762 0 6
1 101 GLU QB 96 no 46.7 14.4 0.015 0.106 0.091 4 0 no 0.815 0 1
1 101 GLU QG 120 no 60.0 32.0 0.285 0.892 0.607 2 0 yes 1.371 5 20
1 102 LEU QB 127 no 93.3 97.4 0.989 1.015 0.026 1 0 no 0.668 0 2
1 102 LEU QD 119 no 26.7 99.8 0.952 0.954 0.002 2 0 no 0.143 0 0
1 103 PRO QB 104 no 50.0 97.4 0.514 0.528 0.014 4 2 no 0.324 0 0
1 103 PRO QD 95 no 86.7 100.0 0.028 0.028 0.000 5 4 no 0.000 0 0
1 103 PRO QG 78 no 83.3 100.0 0.053 0.053 0.000 6 6 no 0.000 0 0
1 104 GLU QB 92 no 66.7 82.7 0.029 0.035 0.006 5 2 no 0.210 0 0
1 104 GLU QG 115 no 56.7 68.2 0.012 0.018 0.006 3 2 no 0.210 0 0
1 105 LEU QB 91 no 93.3 81.2 0.738 0.908 0.170 5 2 no 0.798 0 8
1 105 LEU QD 114 no 73.3 65.4 0.321 0.491 0.170 3 2 no 0.798 0 8
stop_
save_
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