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 |
|
|
386495 |
1lm0   |
5407 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lm0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 24.2
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 21.591
_Stereo_assign_list.Total_e_high_states 71.614
_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 7 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 106 yes 82.9 76.7 0.541 0.706 0.165 11 4 yes 1.257 2 7
1 9 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 10 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 10 ASN QD 124 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.061 0 0
1 11 LEU QB 114 no 100.0 100.0 0.001 0.001 0.000 10 4 no 0.087 0 0
1 11 LEU QD 48 no 54.3 96.7 0.378 0.391 0.013 18 4 no 0.462 0 0
1 12 PHE QB 80 no 82.9 24.6 0.008 0.032 0.024 14 4 no 0.549 0 1
1 13 TYR QB 86 no 94.3 83.9 0.048 0.058 0.009 13 0 yes 1.045 1 2
1 15 PRO QD 42 no 100.0 74.1 0.766 1.034 0.268 19 8 yes 1.495 1 10
1 15 PRO QG 37 no 54.3 72.7 0.078 0.107 0.029 20 10 no 0.000 0 0
1 16 SER QB 83 no 34.3 17.7 0.170 0.963 0.792 14 7 yes 1.497 7 25
1 17 GLU QB 69 no 62.9 57.5 0.358 0.623 0.265 15 5 no 0.902 0 1
1 17 GLU QG 113 no 68.6 64.7 1.021 1.578 0.557 10 4 yes 1.682 5 15
1 18 ILE QG 41 no 62.9 18.7 0.015 0.081 0.066 19 2 no 0.578 0 4
1 19 VAL QG 33 no 8.6 21.1 0.000 0.001 0.001 20 5 no 0.200 0 0
1 20 ASN QB 112 no 94.3 84.9 0.010 0.012 0.002 10 4 no 0.161 0 0
1 20 ASN QD 55 no 97.1 85.1 0.636 0.747 0.111 17 10 no 0.652 0 5
1 21 GLY QA 116 no 14.3 0.3 0.004 1.642 1.638 9 3 no 0.834 0 2
1 22 LYS QB 12 no 57.1 84.5 0.277 0.327 0.051 26 8 no 0.522 0 1
1 22 LYS QD 53 no 48.6 68.2 0.100 0.147 0.047 17 9 no 0.562 0 1
1 22 LYS QE 90 no 51.4 14.4 0.016 0.110 0.094 13 8 yes 1.250 1 1
1 26 GLY QA 95 yes 100.0 91.4 0.125 0.137 0.012 12 2 no 0.459 0 0
1 27 VAL QG 40 no 91.4 100.0 1.185 1.185 0.000 19 2 no 0.040 0 0
1 28 LYS QB 30 no 80.0 87.4 0.669 0.766 0.097 21 14 yes 1.683 1 1
1 28 LYS QE 108 no 77.1 4.2 0.002 0.047 0.045 11 6 yes 1.035 1 1
1 28 LYS QG 50 yes 77.1 13.5 0.264 1.953 1.689 18 11 yes 1.767 17 63
1 29 PRO QB 65 no 40.0 100.0 0.008 0.008 0.000 16 9 no 0.000 0 0
1 29 PRO QD 29 no 97.1 96.2 1.997 2.076 0.079 21 13 no 0.819 0 2
1 29 PRO QG 56 no 100.0 99.0 1.812 1.829 0.017 17 11 no 0.522 0 1
1 30 GLU QB 82 yes 88.6 75.0 0.521 0.695 0.174 14 5 no 0.812 0 5
1 32 GLY QA 120 no 5.7 100.0 0.006 0.006 0.000 8 2 no 0.000 0 0
1 33 GLN QB 52 no 51.4 99.5 0.057 0.058 0.000 17 7 no 0.067 0 0
1 33 GLN QE 36 no 97.1 56.7 0.510 0.900 0.390 20 10 yes 1.144 2 5
1 33 GLN QG 54 no 88.6 16.5 0.061 0.368 0.307 17 10 no 0.812 0 3
1 34 ARG QB 61 no 68.6 62.5 0.271 0.433 0.162 16 5 yes 1.293 2 21
1 34 ARG QG 68 no 48.6 8.7 0.005 0.061 0.056 15 5 no 0.970 0 2
1 35 ILE QG 87 no 48.6 79.0 0.036 0.046 0.010 13 1 no 0.410 0 0
1 36 ARG QB 15 no 71.4 78.0 0.067 0.086 0.019 24 9 no 0.554 0 1
1 36 ARG QG 13 no 97.1 97.3 1.313 1.350 0.037 26 12 no 0.549 0 1
1 37 VAL QG 11 yes 88.6 55.0 0.289 0.526 0.237 28 8 yes 1.855 3 3
1 38 GLY QA 110 no 100.0 98.7 1.476 1.496 0.020 10 2 no 0.228 0 0
1 39 GLY QA 123 no 40.0 99.3 0.209 0.210 0.001 6 2 no 0.000 0 0
1 40 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 40 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 41 VAL QG 8 no 51.4 32.0 0.088 0.276 0.188 30 3 yes 1.641 2 9
1 43 VAL QG 57 no 100.0 100.0 0.231 0.231 0.000 16 3 no 0.034 0 0
1 44 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 SER QB 31 no 71.4 95.5 0.484 0.507 0.023 20 1 no 0.830 0 1
1 46 MET QB 71 no 91.4 61.4 0.000 0.000 0.000 15 6 no 0.064 0 0
1 46 MET QG 16 no 34.3 18.9 0.384 2.025 1.641 24 14 yes 2.400 28 44
1 47 VAL QG 25 no 100.0 100.0 2.016 2.016 0.000 21 7 no 0.000 0 0
1 48 ARG QB 59 no 60.0 83.3 0.025 0.030 0.005 16 4 no 0.506 0 2
1 49 ASP QB 70 no 100.0 99.4 0.043 0.044 0.000 15 6 no 0.764 0 1
1 50 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 50 PRO QD 77 no 100.0 89.7 1.739 1.938 0.199 15 9 no 0.000 0 0
1 50 PRO QG 76 no 100.0 100.0 0.119 0.119 0.000 15 9 no 0.000 0 0
1 51 ASN QB 62 no 91.4 99.8 0.321 0.322 0.001 16 6 no 0.125 0 0
1 51 ASN QD 99 yes 100.0 99.9 0.290 0.291 0.000 12 7 no 0.063 0 0
1 52 SER QB 104 no 97.1 95.8 0.040 0.042 0.002 11 4 no 0.415 0 0
1 53 LEU QB 58 no 51.4 72.0 0.048 0.066 0.019 16 4 no 0.675 0 3
1 53 LEU QD 24 no 31.4 19.0 0.188 0.995 0.806 21 6 yes 1.475 11 29
1 54 HIS QB 64 no 97.1 5.5 0.029 0.527 0.498 16 8 yes 1.170 2 23
1 55 VAL QG 1 no 17.1 40.6 0.002 0.005 0.003 47 19 no 0.310 0 0
1 56 GLN QB 35 no 94.3 100.0 0.002 0.002 0.000 20 9 no 0.000 0 0
1 56 GLN QE 46 no 100.0 97.9 0.194 0.199 0.004 19 15 no 0.104 0 0
1 56 GLN QG 27 no 97.1 95.0 0.012 0.012 0.001 21 10 no 0.240 0 0
1 57 PHE QB 17 no 100.0 98.6 1.212 1.230 0.018 23 6 no 0.397 0 0
1 59 VAL QG 6 no 45.7 68.1 0.428 0.629 0.200 36 9 yes 1.039 1 9
1 60 HIS QB 51 no 97.1 85.4 0.401 0.469 0.069 17 3 no 0.944 0 2
1 61 ASP QB 115 yes 97.1 72.7 0.463 0.637 0.174 9 2 no 0.972 0 4
1 63 LEU QB 79 no 82.9 95.8 0.029 0.030 0.001 14 4 no 0.121 0 0
1 63 LEU QD 97 no 31.4 22.1 0.066 0.298 0.232 12 5 yes 1.307 2 6
1 64 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 GLY QA 102 no 60.0 19.1 0.122 0.640 0.518 11 2 yes 1.469 5 21
1 66 GLU QG 67 yes 82.9 75.2 0.784 1.043 0.259 15 2 yes 1.406 4 6
1 68 LEU QB 49 no 77.1 22.3 0.040 0.177 0.138 18 8 no 0.785 0 9
1 68 LEU QD 9 no 100.0 100.0 2.842 2.842 0.000 30 14 no 0.000 0 0
1 69 VAL QG 5 no 57.1 87.6 0.113 0.129 0.016 36 7 no 0.748 0 1
1 71 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 72 ASP QB 94 no 25.7 3.3 0.021 0.635 0.614 12 2 yes 1.184 2 4
1 73 ASP QB 91 no 25.7 53.8 0.134 0.249 0.115 12 1 no 0.790 0 6
1 74 LEU QB 78 no 91.4 92.6 0.171 0.185 0.014 14 4 no 0.253 0 0
1 74 LEU QD 20 no 94.3 100.0 0.129 0.129 0.000 22 10 no 0.000 0 0
1 75 LEU QB 21 no 100.0 99.3 5.542 5.583 0.041 22 12 no 0.404 0 0
1 75 LEU QD 2 no 85.7 100.0 0.273 0.273 0.000 47 23 no 0.000 0 0
1 76 PRO QB 75 no 94.3 98.7 0.366 0.371 0.005 15 8 no 0.280 0 0
1 76 PRO QD 10 yes 100.0 96.7 2.397 2.479 0.082 30 20 no 0.871 0 5
1 76 PRO QG 14 no 100.0 0.0 0.000 0.000 0.000 25 14 no 0.050 0 0
1 77 ASP QB 111 no 82.9 59.5 0.187 0.314 0.127 10 3 no 0.819 0 9
1 78 LEU QB 89 no 85.7 97.7 0.978 1.001 0.023 13 5 no 0.360 0 0
1 78 LEU QD 73 no 34.3 10.4 0.021 0.202 0.181 15 7 no 0.652 0 7
1 79 PHE QB 63 no 94.3 93.1 0.086 0.092 0.006 16 7 no 0.871 0 5
1 80 ARG QB 38 no 74.3 57.5 0.602 1.047 0.445 20 11 yes 1.591 15 36
1 80 ARG QD 66 no 57.1 2.2 0.009 0.432 0.423 16 10 yes 1.321 4 18
1 80 ARG QG 43 yes 80.0 57.4 0.126 0.219 0.093 19 11 yes 1.082 1 3
1 81 GLU QB 60 no 65.7 45.9 0.839 1.826 0.987 16 5 no 0.925 0 5
1 81 GLU QG 107 no 14.3 1.7 0.004 0.249 0.245 11 6 no 0.156 0 0
1 82 GLY QA 121 no 22.9 10.2 0.008 0.074 0.066 8 3 yes 1.045 1 3
1 83 GLN QB 103 no 42.9 80.6 0.063 0.078 0.015 11 3 no 0.383 0 0
1 83 GLN QE 85 no 100.0 93.4 2.198 2.354 0.155 14 8 no 0.485 0 0
1 84 GLY QA 93 no 97.1 88.9 1.137 1.279 0.142 12 2 no 0.142 0 0
1 85 ILE QG 47 yes 82.9 48.7 0.144 0.296 0.152 18 1 no 0.586 0 1
1 86 VAL QG 19 no 60.0 100.0 0.056 0.056 0.000 22 6 no 0.000 0 0
1 88 GLN QB 28 no 51.4 70.3 0.287 0.408 0.121 21 11 yes 1.148 2 3
1 88 GLN QE 39 no 51.4 76.7 1.550 2.021 0.472 20 15 yes 1.146 2 20
1 88 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 19 12 no 0.115 0 0
1 89 GLY QA 92 no 68.6 3.7 0.029 0.787 0.757 12 2 no 0.769 0 1
1 90 VAL QG 22 no 40.0 45.6 0.100 0.219 0.119 21 4 no 0.970 0 4
1 91 LEU QB 23 no 80.0 46.6 0.009 0.019 0.010 21 5 no 0.225 0 0
1 91 LEU QD 7 no 65.7 53.9 0.979 1.815 0.836 35 10 yes 1.490 14 21
1 92 GLY QA 119 no 57.1 51.1 0.684 1.340 0.655 8 0 yes 1.811 17 31
1 93 GLU QB 88 no 88.6 73.1 0.007 0.010 0.003 13 4 no 0.219 0 0
1 94 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 GLY QA 109 no 100.0 0.5 0.000 0.065 0.064 10 2 no 0.104 0 0
1 96 LYS QB 18 no 100.0 80.9 0.627 0.775 0.148 23 14 no 0.785 0 9
1 96 LYS QD 34 no 100.0 98.2 0.362 0.369 0.007 20 9 no 0.419 0 0
1 96 LYS QE 45 no 48.6 41.5 0.015 0.036 0.021 19 13 no 0.368 0 0
1 97 LEU QB 26 no 54.3 68.6 0.035 0.051 0.016 21 9 no 0.748 0 1
1 97 LEU QD 4 no 65.7 50.9 1.303 2.559 1.256 37 9 yes 1.925 9 45
1 101 GLU QB 72 no 77.1 97.1 0.004 0.004 0.000 15 7 no 0.050 0 0
1 101 GLU QG 84 no 80.0 23.2 0.001 0.006 0.004 14 8 no 0.350 0 0
1 102 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 40 13 no 0.000 0 0
1 103 LEU QB 81 no 85.7 99.5 0.127 0.128 0.001 14 5 no 0.060 0 0
1 103 LEU QD 32 no 42.9 100.0 0.007 0.007 0.000 20 5 no 0.000 0 0
1 105 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 106 HIS QB 118 no 62.9 33.5 0.336 1.005 0.669 8 0 yes 1.630 15 33
stop_
save_
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