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 |
|
|
518045 |
2lge   |
17806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lge
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 25.7
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 27.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 69.609
_Stereo_assign_list.Total_e_high_states 214.992
_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 ASP QB 122 no 60.0 55.3 0.423 0.766 0.342 3 0 yes 1.640 8 8
1 4 ASP QB 121 no 70.0 70.3 0.014 0.020 0.006 3 0 no 0.404 0 0
1 6 PRO QB 131 no 100.0 99.6 1.655 1.663 0.007 2 0 no 0.111 0 0
1 8 GLY QA 135 no 85.0 53.2 0.043 0.080 0.038 1 0 no 0.711 0 3
1 9 LYS QB 112 no 70.0 26.8 0.035 0.131 0.096 4 0 no 0.626 0 2
1 10 GLY QA 130 no 95.0 48.6 0.008 0.017 0.009 2 0 no 0.444 0 0
1 12 MET QB 61 no 100.0 99.6 0.599 0.601 0.002 8 0 no 0.077 0 0
1 12 MET QG 22 no 55.0 54.8 0.226 0.412 0.187 12 0 no 0.699 0 7
1 14 GLU QB 27 yes 100.0 83.2 6.011 7.228 1.217 12 5 no 0.080 0 0
1 14 GLU QG 15 yes 100.0 99.7 2.921 2.931 0.010 14 2 no 0.304 0 0
1 15 VAL QG 14 yes 90.0 88.1 13.744 15.603 1.859 14 2 yes 2.464 10 12
1 18 GLU QB 87 no 95.0 16.3 0.016 0.100 0.084 6 0 yes 1.029 1 2
1 18 GLU QG 30 no 100.0 99.1 0.849 0.857 0.008 11 0 no 0.100 0 0
1 19 GLN QB 51 yes 100.0 99.3 0.510 0.514 0.004 9 3 no 0.081 0 0
1 19 GLN QE 17 no 100.0 75.3 4.845 6.436 1.591 14 7 no 0.878 0 4
1 20 SER QB 129 no 20.0 76.4 0.004 0.006 0.001 2 0 no 0.090 0 0
1 21 GLY QA 111 no 80.0 72.6 0.029 0.039 0.011 4 0 no 0.443 0 0
1 22 ASP QB 33 no 95.0 85.6 2.355 2.753 0.398 11 3 no 0.774 0 1
1 23 PHE QB 55 no 100.0 99.8 2.013 2.017 0.003 9 4 no 0.079 0 0
1 24 ARG QB 82 no 90.0 64.0 0.026 0.041 0.015 7 4 no 0.305 0 0
1 24 ARG QD 69 no 40.0 33.1 0.009 0.028 0.019 8 4 no 0.305 0 0
1 24 ARG QG 73 no 60.0 40.0 0.045 0.112 0.067 7 0 no 0.559 0 4
1 26 PHE QB 54 yes 100.0 95.8 1.758 1.835 0.077 9 4 no 0.084 0 0
1 27 ILE QG 98 no 60.0 16.7 0.149 0.889 0.740 5 0 yes 1.687 6 6
1 28 LYS QB 79 no 60.0 27.7 0.469 1.693 1.224 7 2 no 0.970 0 1
1 29 SER QB 128 no 55.0 30.7 0.012 0.039 0.027 2 0 no 0.517 0 1
1 30 VAL QG 64 no 100.0 99.9 2.135 2.137 0.002 8 1 no 0.103 0 0
1 31 VAL QG 110 no 100.0 99.7 0.465 0.466 0.001 4 0 no 0.089 0 0
1 32 VAL QG 40 no 40.0 27.1 0.268 0.987 0.720 10 1 yes 1.482 4 14
1 35 ASN QB 2 no 100.0 71.5 4.888 6.837 1.949 25 11 yes 1.590 5 8
1 35 ASN QD 46 yes 100.0 89.8 7.347 8.184 0.838 10 6 no 0.861 0 1
1 36 GLY QA 125 yes 100.0 99.7 1.010 1.013 0.003 3 2 no 0.000 0 0
1 38 GLN QE 97 no 100.0 99.7 1.434 1.438 0.004 5 0 no 0.100 0 0
1 38 GLN QG 18 no 95.0 84.8 0.325 0.383 0.058 13 0 no 0.853 0 1
1 39 LEU QB 78 no 70.0 39.2 0.095 0.243 0.148 7 2 no 0.213 0 0
1 39 LEU QD 9 no 65.0 29.5 2.073 7.037 4.964 17 5 yes 2.423 39 91
1 40 LYS QB 60 yes 100.0 98.4 0.440 0.447 0.007 8 0 no 0.080 0 0
1 40 LYS QG 36 no 100.0 95.0 1.298 1.366 0.068 11 4 no 0.069 0 0
1 41 ASP QB 3 yes 80.0 31.7 0.755 2.385 1.629 22 8 yes 2.078 10 10
1 42 GLY QA 88 no 45.0 78.7 0.048 0.061 0.013 6 1 no 0.089 0 0
1 45 GLY QA 67 yes 100.0 98.9 0.400 0.404 0.004 8 3 no 0.075 0 0
1 46 GLU QB 95 no 95.0 95.7 0.750 0.784 0.034 6 4 no 0.452 0 0
1 46 GLU QG 63 no 85.0 27.1 0.100 0.370 0.270 8 1 yes 1.673 2 3
1 47 SER QB 72 no 60.0 57.5 0.128 0.222 0.094 7 0 no 0.710 0 2
1 48 LEU QD 10 no 100.0 99.6 6.124 6.147 0.023 16 5 no 0.117 0 0
1 50 SER QB 31 no 75.0 8.4 0.230 2.723 2.493 11 2 no 0.212 0 0
1 51 PRO QB 109 no 100.0 100.0 0.063 0.063 0.000 4 0 no 0.626 0 1
1 51 PRO QG 108 yes 100.0 99.5 1.831 1.840 0.009 4 0 no 0.121 0 0
1 52 VAL QG 48 no 35.0 91.8 2.472 2.694 0.221 9 0 no 0.525 0 2
1 53 ILE QG 86 no 100.0 96.4 0.230 0.238 0.009 6 0 no 0.086 0 0
1 54 LEU QB 11 no 100.0 100.0 3.098 3.100 0.001 16 7 no 0.298 0 0
1 54 LEU QD 6 no 50.0 43.6 3.460 7.938 4.478 18 8 yes 2.020 33 71
1 55 SER QB 107 yes 75.0 88.1 0.135 0.153 0.018 4 0 no 0.366 0 0
1 56 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 59 no 100.0 99.1 0.384 0.388 0.003 8 0 no 0.089 0 0
1 58 GLU QB 25 no 100.0 90.3 0.321 0.356 0.035 12 4 no 0.098 0 0
1 58 GLU QG 35 yes 75.0 53.9 1.689 3.135 1.445 11 4 yes 1.554 3 8
1 59 LEU QB 39 yes 100.0 99.8 1.940 1.943 0.003 11 6 no 0.079 0 0
1 59 LEU QD 37 no 60.0 6.3 0.071 1.119 1.048 11 5 yes 1.557 3 33
1 61 VAL QG 12 yes 100.0 99.6 3.907 3.922 0.015 15 0 no 0.110 0 0
1 62 GLU QG 42 yes 100.0 94.4 0.946 1.003 0.056 10 2 no 0.868 0 1
1 63 LYS QB 93 no 75.0 43.5 0.043 0.099 0.056 6 2 no 0.868 0 1
1 66 LEU QB 53 yes 100.0 88.6 2.162 2.440 0.278 9 4 no 0.091 0 0
1 66 LEU QD 5 no 45.0 13.1 1.468 11.173 9.706 18 5 yes 2.522 48 69
1 67 SER QB 21 no 70.0 20.7 1.036 4.995 3.959 13 4 yes 1.471 24 28
1 70 GLY QA 106 no 100.0 99.6 0.628 0.631 0.003 4 0 no 0.085 0 0
1 71 LYS QB 50 no 80.0 61.0 0.759 1.244 0.485 9 3 yes 1.507 4 7
1 71 LYS QE 49 no 60.0 62.5 1.639 2.625 0.985 9 3 yes 1.785 20 41
1 73 ILE QG 26 no 80.0 52.4 0.531 1.012 0.481 12 5 yes 1.118 1 2
1 74 GLU QB 68 yes 85.0 73.0 1.228 1.681 0.454 8 4 no 0.861 0 2
1 74 GLU QG 38 no 90.0 41.4 1.173 2.833 1.659 11 6 yes 1.285 1 3
1 77 VAL QG 19 no 100.0 99.9 5.084 5.088 0.004 13 3 no 0.106 0 0
1 80 GLY QA 102 no 40.0 41.9 0.005 0.012 0.007 5 3 no 0.180 0 0
1 81 VAL QG 1 no 70.0 85.0 3.800 4.470 0.670 28 10 yes 2.224 37 74
1 82 VAL QG 41 yes 80.0 59.8 0.647 1.082 0.435 10 2 yes 1.287 3 5
1 83 ASP QB 23 yes 80.0 35.9 0.563 1.569 1.007 12 2 yes 1.338 4 7
1 84 GLY QA 134 no 95.0 96.6 0.012 0.012 0.000 1 0 no 0.410 0 0
1 85 GLU QB 65 no 25.0 1.3 0.014 1.115 1.101 8 2 no 0.874 0 3
1 85 GLU QG 115 no 30.0 21.7 0.147 0.675 0.529 4 1 no 0.088 0 0
1 87 GLY QA 136 no 20.0 68.4 0.048 0.070 0.022 1 1 no 0.000 0 0
1 88 VAL QG 29 no 30.0 34.0 1.049 3.081 2.033 12 7 yes 2.565 15 26
1 89 VAL QG 105 no 65.0 37.0 0.202 0.547 0.344 4 0 yes 0.966 0 20
1 90 ASN QB 77 no 70.0 17.9 0.136 0.756 0.620 7 2 no 0.885 0 4
1 90 ASN QD 80 yes 90.0 41.6 0.633 1.521 0.887 7 3 no 0.249 0 0
1 91 GLU QB 84 yes 100.0 99.6 0.377 0.378 0.001 7 5 no 0.078 0 0
1 91 GLU QG 92 no 75.0 78.3 0.036 0.046 0.010 6 2 no 0.279 0 0
1 92 PRO QD 94 no 100.0 99.8 0.461 0.462 0.001 6 4 no 0.071 0 0
1 93 MET QB 24 no 90.0 98.3 0.302 0.307 0.005 12 3 no 0.082 0 0
1 93 MET QG 34 no 60.0 22.7 0.027 0.121 0.093 11 4 yes 1.063 1 2
1 94 GLN QB 91 yes 90.0 99.2 0.136 0.137 0.001 6 2 no 0.089 0 0
1 94 GLN QE 124 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.007 0 0
1 95 TRP QB 16 no 100.0 93.4 2.487 2.664 0.177 14 4 no 0.108 0 0
1 99 VAL QG 7 no 95.0 98.3 3.094 3.149 0.054 17 1 no 0.798 0 2
1 100 TYR QB 32 yes 100.0 99.9 4.146 4.149 0.003 11 3 no 0.080 0 0
1 101 LYS QB 76 no 95.0 99.9 0.061 0.061 0.000 7 2 no 0.932 0 1
1 101 LYS QD 44 yes 95.0 97.4 0.928 0.952 0.024 10 4 no 0.323 0 0
1 101 LYS QE 100 no 55.0 31.0 0.057 0.184 0.127 5 2 no 0.798 0 6
1 101 LYS QG 90 yes 75.0 67.7 1.013 1.498 0.484 6 2 yes 1.218 3 5
1 102 ASN QB 101 yes 80.0 50.0 0.158 0.315 0.158 5 3 no 0.073 0 0
1 102 ASN QD 28 yes 95.0 87.7 0.574 0.655 0.081 12 7 no 0.105 0 0
1 104 LYS QB 120 no 55.0 44.3 0.390 0.880 0.490 3 0 no 0.870 0 18
1 104 LYS QG 71 no 70.0 96.3 0.367 0.381 0.014 7 0 yes 0.911 0 10
1 105 GLU QB 70 yes 100.0 99.2 0.168 0.169 0.001 7 0 no 0.098 0 0
1 106 ILE QG 75 no 90.0 97.3 0.104 0.107 0.003 7 2 no 0.215 0 0
1 107 GLU QB 66 no 45.0 95.8 0.048 0.050 0.002 8 3 no 0.084 0 0
1 107 GLU QG 133 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.079 0 0
1 108 LYS QB 104 no 100.0 97.4 0.029 0.030 0.001 4 0 no 0.469 0 0
1 109 LYS QB 99 no 45.0 10.1 0.012 0.116 0.104 5 2 no 0.541 0 3
1 109 LYS QE 56 yes 85.0 46.7 1.423 3.050 1.626 9 7 yes 1.605 2 4
1 110 SER QB 58 no 45.0 8.7 0.049 0.571 0.521 8 0 yes 1.160 3 14
1 111 LEU QB 43 no 100.0 99.9 2.710 2.712 0.002 10 3 no 0.073 0 0
1 111 LEU QD 8 no 65.0 55.4 3.985 7.197 3.212 17 5 yes 2.251 43 84
1 113 PHE QB 83 no 40.0 5.6 0.069 1.236 1.167 7 5 no 0.074 0 0
1 114 ARG QB 74 yes 80.0 76.9 0.649 0.844 0.195 7 2 yes 1.184 1 5
1 114 ARG QG 62 no 40.0 25.2 0.145 0.574 0.429 8 1 yes 1.371 1 6
1 115 ASP QB 114 no 55.0 60.4 0.347 0.574 0.227 4 1 yes 1.115 1 4
1 116 GLY QA 132 no 70.0 74.4 0.279 0.375 0.096 2 1 no 0.805 0 4
1 117 LYS QB 119 no 95.0 89.0 0.086 0.097 0.011 3 0 no 0.389 0 0
1 117 LYS QD 118 no 35.0 77.9 0.287 0.368 0.082 3 0 no 0.973 0 2
1 117 LYS QG 113 yes 90.0 86.3 2.382 2.760 0.378 4 1 yes 1.645 1 9
1 118 GLU QB 117 no 60.0 81.1 0.046 0.056 0.011 3 0 no 0.428 0 0
1 118 GLU QG 103 no 45.0 73.3 0.031 0.043 0.011 4 0 no 0.353 0 0
1 119 ILE QG 85 yes 100.0 95.4 0.302 0.316 0.014 6 0 no 0.090 0 0
1 120 SER QB 96 no 45.0 14.1 0.069 0.486 0.417 5 0 yes 1.119 6 10
1 122 ASP QB 126 no 95.0 32.6 0.001 0.003 0.002 2 0 no 0.248 0 0
1 123 ASP QB 45 no 80.0 71.0 1.595 2.246 0.652 10 5 no 0.403 0 0
1 124 LEU QB 20 no 70.0 23.3 0.168 0.723 0.555 13 4 yes 1.772 3 6
1 124 LEU QD 13 no 50.0 15.7 0.167 1.066 0.899 15 3 yes 1.399 7 20
1 125 ASN QB 89 no 55.0 31.4 0.005 0.017 0.012 6 2 no 0.099 0 0
1 125 ASN QD 116 yes 100.0 99.6 0.427 0.429 0.002 4 2 no 0.086 0 0
1 126 LEU QB 52 no 100.0 99.7 1.432 1.436 0.004 9 4 no 0.096 0 0
1 126 LEU QD 4 no 55.0 15.2 0.460 3.017 2.557 18 5 yes 1.874 23 67
1 127 TYR QB 57 no 80.0 47.8 0.151 0.317 0.165 8 0 no 0.582 0 6
1 128 TYR QB 47 yes 90.0 86.2 0.219 0.254 0.035 9 0 no 0.643 0 1
1 129 ASN QB 81 no 75.0 82.5 0.272 0.330 0.058 7 4 no 0.855 0 1
1 129 ASN QD 123 no 100.0 100.0 0.013 0.013 0.000 3 2 no 0.188 0 0
stop_
save_
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