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 |
|
|
601087 |
5ie8   |
26725 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ie8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 21.4
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 2
_Stereo_assign_list.Total_e_low_states 32.549
_Stereo_assign_list.Total_e_high_states 325.076
_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 1 GLN QB 123 no 50.0 3.8 0.000 0.000 0.000 3 1 no 0.015 0 0
1 1 GLN QG 136 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.015 0 0
1 2 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 GLU QG 146 no 50.0 66.7 0.015 0.022 0.007 1 0 no 0.121 0 0
1 3 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 PRO QB 122 no 100.0 100.0 2.876 2.877 0.001 3 1 no 0.045 0 0
1 4 PRO QD 142 no 100.0 100.0 0.021 0.021 0.000 2 2 no 0.000 0 0
1 4 PRO QG 91 yes 100.0 100.0 2.330 2.330 0.000 5 0 no 0.012 0 0
1 5 TRP QB 121 no 100.0 100.0 0.044 0.044 0.000 3 1 no 0.295 0 0
1 6 ARG QB 86 no 100.0 100.0 1.929 1.930 0.001 6 4 no 0.041 0 0
1 6 ARG QD 40 no 50.0 65.0 3.240 4.988 1.748 10 7 yes 1.274 1 4
1 6 ARG QG 116 no 50.0 24.1 0.217 0.900 0.683 4 3 yes 1.332 1 1
1 6 ARG QH1 134 no 100.0 96.1 0.451 0.470 0.018 2 1 no 0.192 0 0
1 7 HIS QB 56 no 100.0 100.0 0.507 0.507 0.000 8 2 no 0.000 0 0
1 8 PHE QB 37 no 100.0 100.0 0.060 0.060 0.000 10 2 no 0.000 0 0
1 8 PHE QD 60 no 100.0 100.0 26.613 26.613 0.001 8 5 no 0.027 0 0
1 8 PHE QE 95 no 100.0 99.9 6.976 6.985 0.009 5 2 no 0.104 0 0
1 10 ARG QB 133 no 50.0 55.9 0.614 1.099 0.485 2 1 yes 0.776 0 1
1 10 ARG QD 110 no 100.0 84.3 2.413 2.862 0.449 4 2 no 0.000 0 0
1 10 ARG QG 129 no 50.0 100.0 0.784 0.784 0.000 2 0 no 0.017 0 0
1 10 ARG QH1 145 no 100.0 99.6 1.439 1.444 0.005 1 0 no 0.089 0 0
1 12 HIS QB 90 no 100.0 100.0 0.073 0.073 0.000 5 0 no 0.383 0 0
1 14 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLY QA 38 yes 100.0 99.6 0.517 0.519 0.002 10 3 no 0.040 0 0
1 16 GLN QB 128 yes 100.0 100.0 0.222 0.222 0.000 2 0 no 0.000 0 0
1 16 GLN QE 109 no 50.0 100.0 0.034 0.034 0.000 4 2 no 0.000 0 0
1 16 GLN QG 33 no 50.0 22.8 0.705 3.100 2.394 11 4 yes 1.318 2 4
1 17 ILE QG 89 no 50.0 99.9 1.068 1.069 0.001 5 0 no 0.040 0 0
1 18 VAL QG 59 no 50.0 12.7 0.245 1.931 1.686 8 4 yes 1.171 1 3
1 19 PRO QB 58 no 50.0 94.7 0.111 0.117 0.006 8 4 no 0.478 0 0
1 19 PRO QD 72 no 50.0 40.1 0.141 0.352 0.211 7 5 no 0.358 0 0
1 19 PRO QG 98 no 100.0 46.3 0.116 0.250 0.134 5 4 no 0.358 0 0
1 20 GLY QA 44 no 50.0 94.5 1.278 1.352 0.074 9 3 no 0.036 0 0
1 21 LYS QB 83 no 100.0 94.1 3.906 4.149 0.243 6 3 no 0.104 0 0
1 21 LYS QD 103 yes 100.0 100.0 0.282 0.282 0.000 4 0 no 0.000 0 0
1 21 LYS QE 141 yes 100.0 98.4 0.230 0.233 0.004 2 2 no 0.086 0 0
1 21 LYS QG 93 no 50.0 37.5 0.419 1.117 0.699 5 1 yes 0.797 0 3
1 22 VAL QG 53 yes 100.0 100.0 1.188 1.188 0.000 8 1 no 0.000 0 0
1 24 LYS QB 5 yes 100.0 95.5 1.575 1.648 0.073 17 7 no 0.377 0 0
1 24 LYS QD 48 no 50.0 37.6 0.720 1.917 1.197 9 4 yes 1.460 2 2
1 24 LYS QE 61 no 50.0 91.1 0.978 1.073 0.096 8 7 yes 1.409 1 1
1 24 LYS QG 85 yes 100.0 95.6 0.120 0.126 0.006 6 4 no 0.058 0 0
1 25 LEU QB 47 no 100.0 100.0 0.105 0.105 0.000 9 4 no 0.000 0 0
1 25 LEU QD 3 no 100.0 99.8 9.158 9.175 0.017 19 5 no 0.117 0 0
1 26 VAL QG 4 no 100.0 100.0 5.382 5.384 0.002 19 9 no 0.045 0 0
1 27 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 27 PRO QG 153 no 100.0 100.0 1.912 1.912 0.000 1 1 no 0.006 0 0
1 28 PHE QB 70 no 100.0 29.3 0.012 0.042 0.030 7 4 no 0.241 0 0
1 28 PHE QD 97 no 100.0 100.0 0.005 0.005 0.000 5 4 no 0.002 0 0
1 28 PHE QE 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 31 PHE QB 13 no 100.0 100.0 2.964 2.964 0.001 14 6 no 0.031 0 0
1 31 PHE QD 108 no 100.0 93.2 13.556 14.549 0.993 4 2 no 0.000 0 0
1 31 PHE QE 88 no 100.0 100.0 22.760 22.767 0.006 6 6 no 0.105 0 0
1 32 VAL QG 6 no 50.0 16.9 0.143 0.848 0.705 16 3 yes 1.206 1 1
1 33 ARG QB 31 yes 100.0 88.0 0.465 0.529 0.063 11 2 no 0.353 0 0
1 33 ARG QD 57 no 50.0 72.3 1.161 1.606 0.445 8 4 yes 0.874 0 1
1 33 ARG QG 73 no 100.0 98.2 0.181 0.185 0.003 7 6 no 0.082 0 0
1 33 ARG QH1 152 no 100.0 100.0 1.290 1.290 0.000 1 1 no 0.000 0 0
1 33 ARG QH2 132 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 34 VAL QG 2 no 100.0 88.2 14.465 16.398 1.933 20 6 no 0.089 0 0
1 35 GLU QB 12 no 100.0 99.9 3.001 3.003 0.003 14 6 no 0.050 0 0
1 35 GLU QG 34 no 100.0 99.7 0.428 0.430 0.001 11 6 no 0.035 0 0
1 36 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 32 yes 100.0 99.1 2.703 2.726 0.023 11 3 no 0.147 0 0
1 39 GLU QB 78 yes 100.0 98.3 0.365 0.371 0.006 6 2 no 0.105 0 0
1 39 GLU QG 96 no 50.0 7.4 0.028 0.386 0.357 5 3 yes 0.752 0 1
1 40 GLY QA 23 no 50.0 54.0 0.288 0.533 0.245 12 2 yes 0.694 0 1
1 41 LEU QB 46 yes 100.0 94.9 0.804 0.847 0.043 9 4 no 0.290 0 0
1 41 LEU QD 18 yes 100.0 99.4 4.954 4.983 0.029 13 6 no 0.290 0 0
1 42 VAL QG 55 no 100.0 100.0 5.169 5.171 0.002 8 2 no 0.063 0 0
1 43 HIS QB 11 yes 100.0 60.9 9.178 15.063 5.884 14 6 yes 1.404 1 1
1 44 ILE QG 75 no 50.0 100.0 0.051 0.051 0.000 6 0 no 0.000 0 0
1 45 SER QB 125 no 50.0 6.7 0.071 1.060 0.989 3 2 yes 1.294 1 1
1 46 GLU QG 139 no 100.0 99.4 1.825 1.836 0.012 2 2 no 0.000 0 0
1 47 LEU QB 30 no 100.0 30.8 0.010 0.033 0.023 11 2 no 0.000 0 0
1 47 LEU QD 65 yes 100.0 100.0 3.981 3.981 0.000 7 2 no 0.020 0 0
1 49 GLU QB 101 no 50.0 82.5 0.337 0.409 0.071 4 0 yes 0.822 0 1
1 50 ARG QB 45 yes 100.0 98.6 0.371 0.376 0.005 9 4 no 0.104 0 0
1 50 ARG QD 71 no 50.0 77.4 0.063 0.081 0.018 7 5 no 0.361 0 0
1 50 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 50 ARG QH1 138 yes 100.0 98.2 0.466 0.475 0.008 2 2 no 0.087 0 0
1 50 ARG QH2 106 no 50.0 33.5 0.430 1.286 0.856 4 1 yes 1.599 1 1
1 51 HIS QB 54 yes 100.0 99.7 3.169 3.180 0.011 8 2 no 0.120 0 0
1 52 VAL QG 7 no 100.0 96.0 13.745 14.315 0.570 16 8 no 0.406 0 0
1 53 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 53 GLU QG 49 no 50.0 30.8 0.601 1.951 1.350 9 5 yes 1.735 1 3
1 54 VAL QG 17 no 100.0 100.0 2.634 2.634 0.000 13 6 no 0.006 0 0
1 55 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 55 PRO QD 10 yes 100.0 99.8 0.514 0.515 0.001 14 5 no 0.041 0 0
1 55 PRO QG 69 no 100.0 100.0 1.356 1.357 0.000 7 4 no 0.023 0 0
1 56 ASP QB 66 no 100.0 99.6 0.001 0.001 0.000 7 3 no 0.032 0 0
1 57 GLN QB 107 no 100.0 98.3 0.665 0.677 0.012 4 2 no 0.136 0 0
1 57 GLN QE 82 no 50.0 45.8 0.689 1.505 0.816 6 3 no 0.352 0 0
1 57 GLN QG 137 no 50.0 40.3 0.233 0.577 0.344 2 2 no 0.406 0 0
1 58 VAL QG 92 no 100.0 100.0 5.535 5.538 0.002 5 1 no 0.071 0 0
1 59 VAL QG 52 no 100.0 99.7 1.110 1.113 0.004 8 1 no 0.082 0 0
1 61 VAL QG 77 yes 100.0 100.0 6.894 6.895 0.002 6 1 no 0.059 0 0
1 62 GLY QA 43 no 100.0 100.0 0.183 0.183 0.000 9 1 no 0.000 0 0
1 63 ASP QB 22 no 100.0 99.7 1.724 1.729 0.005 12 2 no 0.070 0 0
1 64 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 66 MET QB 36 no 50.0 32.6 0.158 0.486 0.328 10 2 yes 0.798 0 1
1 66 MET QG 25 yes 100.0 99.9 1.116 1.117 0.001 12 3 no 0.051 0 0
1 67 VAL QG 16 no 100.0 99.2 13.807 13.922 0.115 13 5 no 0.478 0 0
1 68 LYS QB 39 no 100.0 99.3 1.778 1.790 0.012 10 6 no 0.113 0 0
1 68 LYS QD 51 yes 100.0 100.0 0.345 0.345 0.000 9 7 no 0.000 0 0
1 68 LYS QE 8 yes 100.0 87.2 3.421 3.921 0.500 15 7 no 0.146 0 0
1 68 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 69 VAL QG 21 yes 100.0 99.4 0.250 0.252 0.001 12 2 no 0.039 0 0
1 70 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 71 ASP QB 15 yes 100.0 99.1 1.559 1.573 0.014 13 4 no 0.157 0 0
1 72 ILE QG 42 yes 100.0 99.7 2.554 2.561 0.007 9 1 no 0.094 0 0
1 73 ASP QB 20 no 100.0 98.9 0.505 0.511 0.005 12 0 no 0.103 0 0
1 74 LEU QB 35 yes 100.0 99.6 1.392 1.398 0.006 10 1 no 0.094 0 0
1 74 LEU QD 29 no 100.0 98.5 8.002 8.128 0.125 12 5 no 0.350 0 0
1 75 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 117 no 100.0 89.0 1.216 1.366 0.150 4 4 no 0.383 0 0
1 76 ARG QB 113 no 100.0 99.7 0.512 0.513 0.001 4 3 no 0.050 0 0
1 76 ARG QD 81 no 50.0 66.3 1.143 1.723 0.580 6 3 yes 1.372 1 3
1 76 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 76 ARG QH1 151 no 100.0 99.9 2.476 2.478 0.002 1 1 no 0.070 0 0
1 76 ARG QH2 150 no 100.0 100.0 0.073 0.073 0.000 1 1 no 0.383 0 0
1 77 ARG QB 50 no 50.0 51.7 0.042 0.082 0.039 9 7 no 0.023 0 0
1 77 ARG QD 41 no 50.0 90.2 0.869 0.963 0.094 10 8 yes 1.331 1 1
1 77 ARG QG 28 no 50.0 28.4 0.036 0.126 0.090 12 5 no 0.483 0 0
1 77 ARG QH1 131 no 100.0 100.0 0.049 0.049 0.000 2 1 no 0.262 0 0
1 77 ARG QH2 144 no 50.0 63.1 0.102 0.162 0.060 1 0 no 0.342 0 0
1 78 ARG QB 27 yes 100.0 87.7 5.911 6.740 0.829 12 5 no 0.048 0 0
1 78 ARG QD 87 no 100.0 99.5 2.373 2.386 0.012 6 6 no 0.130 0 0
1 78 ARG QG 124 no 100.0 100.0 0.058 0.058 0.000 3 2 no 0.000 0 0
1 78 ARG QH1 149 no 100.0 100.0 0.008 0.008 0.000 1 1 no 0.130 0 0
1 78 ARG QH2 148 no 100.0 99.9 0.162 0.162 0.000 1 1 no 0.021 0 0
1 79 ILE QG 112 no 100.0 100.0 0.187 0.187 0.000 4 3 no 0.000 0 0
1 80 SER QB 1 yes 100.0 99.7 1.387 1.391 0.004 23 6 no 0.068 0 0
1 81 LEU QB 26 no 100.0 100.0 3.387 3.388 0.001 12 5 no 0.041 0 0
1 81 LEU QD 19 no 100.0 99.9 6.032 6.039 0.007 13 7 no 0.081 0 0
1 82 SER QB 9 yes 100.0 62.4 4.017 6.434 2.418 15 8 no 0.416 0 0
1 83 LEU QB 99 no 100.0 90.6 0.040 0.044 0.004 4 0 no 0.233 0 0
1 83 LEU QD 94 no 100.0 100.0 4.989 4.991 0.001 5 2 no 0.051 0 0
1 84 LYS QB 14 yes 100.0 95.2 3.253 3.419 0.165 13 4 no 0.077 0 0
1 84 LYS QD 143 no 100.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 84 LYS QE 84 yes 100.0 81.3 2.690 3.310 0.620 6 4 no 0.158 0 0
1 84 LYS QG 111 yes 100.0 96.8 1.161 1.200 0.039 4 3 no 0.177 0 0
1 85 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 85 GLN QE 118 no 50.0 100.0 0.924 0.924 0.000 3 1 no 0.015 0 0
1 85 GLN QG 147 no 50.0 92.5 1.073 1.159 0.087 1 1 no 0.416 0 0
1 87 ASN QB 24 no 100.0 100.0 0.012 0.012 0.000 12 3 no 0.110 0 0
1 87 ASN QD 80 no 100.0 99.7 0.182 0.182 0.000 6 3 no 0.031 0 0
1 88 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 88 GLU QG 130 no 50.0 70.7 0.229 0.324 0.095 2 1 yes 0.802 0 1
1 89 ASP QB 74 no 50.0 99.4 1.426 1.435 0.009 6 0 yes 1.582 1 2
stop_
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