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 |
|
|
399993 |
1uhu   |
5880 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uhu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 31.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 12.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 75.856
_Stereo_assign_list.Total_e_high_states 316.111
_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 GLY QA 82 no 95.0 91.8 0.018 0.019 0.002 9 3 no 0.132 0 0
1 9 PRO QB 17 yes 100.0 97.2 1.629 1.675 0.046 17 4 no 0.094 0 0
1 9 PRO QD 71 yes 100.0 98.7 1.423 1.442 0.019 10 4 no 0.230 0 0
1 9 PRO QG 111 yes 100.0 100.0 1.102 1.102 0.000 5 0 no 0.000 0 0
1 10 LEU QB 64 no 100.0 99.9 1.060 1.062 0.001 11 4 no 0.110 0 0
1 10 LEU QD 5 no 55.0 22.0 2.574 11.724 9.150 36 16 yes 2.169 65 100
1 11 SER QB 128 no 95.0 97.8 0.048 0.049 0.001 3 0 no 0.147 0 0
1 12 LEU QB 21 no 60.0 100.0 0.025 0.025 0.000 16 3 no 0.001 0 0
1 12 LEU QD 12 yes 95.0 95.3 14.657 15.381 0.724 24 11 yes 2.219 3 9
1 14 LEU QB 81 no 100.0 100.0 1.528 1.528 0.000 9 2 no 0.011 0 0
1 14 LEU QD 6 no 55.0 40.0 6.542 16.346 9.804 34 15 yes 2.376 80 123
1 15 ASP QB 67 no 95.0 60.0 0.255 0.424 0.170 10 2 no 0.172 0 0
1 16 HIS QB 20 yes 100.0 97.4 0.614 0.631 0.017 16 3 no 0.151 0 0
1 17 TRP QB 32 no 100.0 83.6 3.000 3.588 0.587 15 5 no 0.441 0 0
1 18 SER QB 132 no 40.0 13.9 0.035 0.252 0.217 3 1 no 0.366 0 0
1 19 GLU QB 39 yes 100.0 84.3 1.392 1.651 0.259 14 4 yes 1.064 2 6
1 19 GLU QG 97 yes 75.0 76.4 1.087 1.424 0.336 7 1 yes 1.208 4 5
1 20 ILE QG 19 no 100.0 83.6 2.950 3.531 0.581 16 1 yes 0.865 0 12
1 21 ARG QB 96 no 100.0 99.9 0.005 0.005 0.000 7 1 no 0.155 0 0
1 21 ARG QD 95 no 95.0 99.1 0.016 0.016 0.000 7 1 no 0.033 0 0
1 21 ARG QG 35 no 100.0 98.4 0.085 0.087 0.001 14 0 no 0.326 0 0
1 22 SER QB 104 no 20.0 16.6 0.055 0.329 0.274 6 1 no 0.819 0 3
1 23 ARG QB 72 no 100.0 98.0 1.509 1.540 0.031 10 5 no 0.000 0 0
1 23 ARG QD 42 yes 100.0 30.9 0.376 1.219 0.843 14 11 no 0.167 0 0
1 23 ARG QG 73 yes 80.0 92.2 1.706 1.850 0.144 10 6 no 0.819 0 6
1 23 ARG QH1 137 no 100.0 100.0 0.006 0.006 0.000 3 3 no 0.167 0 0
1 23 ARG QH2 125 no 55.0 18.1 0.151 0.835 0.684 4 4 no 0.968 0 6
1 25 HIS QB 119 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 26 ASN QB 51 yes 100.0 91.9 0.164 0.179 0.015 12 3 no 0.028 0 0
1 26 ASN QD 120 yes 100.0 100.0 0.925 0.925 0.000 4 1 no 0.021 0 0
1 27 LEU QB 46 yes 100.0 100.0 0.297 0.297 0.000 13 5 no 0.025 0 0
1 27 LEU QD 49 no 100.0 99.8 2.858 2.864 0.006 13 6 no 0.121 0 0
1 28 SER QB 131 no 55.0 53.3 0.023 0.044 0.020 3 1 no 0.235 0 0
1 29 VAL QG 11 no 100.0 100.0 12.004 12.006 0.001 25 10 no 0.064 0 0
1 30 GLU QB 113 no 35.0 83.5 0.001 0.001 0.000 5 1 no 0.064 0 0
1 30 GLU QG 130 no 70.0 31.3 0.019 0.062 0.042 3 1 no 0.419 0 0
1 31 ILE QG 57 no 100.0 100.0 0.058 0.058 0.000 11 0 no 0.473 0 0
1 32 LYS QB 55 no 95.0 57.6 0.086 0.149 0.063 12 7 yes 1.263 1 2
1 32 LYS QD 115 no 80.0 52.6 0.007 0.014 0.006 5 3 no 0.110 0 0
1 32 LYS QE 122 no 80.0 59.2 0.227 0.383 0.156 4 3 no 0.595 0 1
1 32 LYS QG 98 no 25.0 14.8 0.025 0.172 0.147 7 3 yes 1.056 2 4
1 33 LYS QB 62 yes 100.0 99.7 0.257 0.258 0.001 11 3 no 0.108 0 0
1 33 LYS QD 136 no 45.0 95.4 0.070 0.073 0.003 3 2 no 0.235 0 0
1 33 LYS QE 93 yes 80.0 36.6 0.818 2.236 1.419 8 7 no 0.441 0 0
1 33 LYS QG 103 no 80.0 35.7 0.071 0.199 0.128 6 1 no 0.258 0 0
1 34 GLY QA 141 yes 100.0 100.0 0.669 0.669 0.000 2 2 no 0.000 0 0
1 35 PRO QB 101 no 100.0 99.5 0.064 0.065 0.000 6 0 no 0.316 0 0
1 35 PRO QD 91 no 100.0 38.5 0.060 0.156 0.096 8 4 no 0.082 0 0
1 35 PRO QG 106 yes 100.0 17.8 0.111 0.626 0.515 6 2 no 0.028 0 0
1 36 TRP QB 18 yes 100.0 88.7 4.470 5.037 0.567 16 1 no 0.054 0 0
1 37 ARG QB 56 yes 100.0 47.7 0.204 0.428 0.224 12 8 no 0.000 0 0
1 37 ARG QD 92 yes 75.0 68.6 0.426 0.621 0.195 8 5 no 0.473 0 0
1 37 ARG QG 61 no 55.0 40.6 0.063 0.154 0.092 11 3 no 0.703 0 1
1 39 PHE QB 85 no 100.0 98.9 0.016 0.016 0.000 8 1 no 0.168 0 0
1 40 CYS QB 23 yes 100.0 96.6 2.067 2.139 0.072 16 4 no 0.230 0 0
1 42 SER QB 118 yes 85.0 89.9 0.175 0.195 0.020 4 0 no 0.421 0 0
1 43 GLU QB 60 yes 100.0 95.2 3.598 3.779 0.182 11 2 no 0.965 0 6
1 43 GLU QG 15 no 100.0 99.6 0.991 0.995 0.004 17 2 no 0.188 0 0
1 44 TRP QB 24 no 100.0 98.9 2.827 2.859 0.032 16 10 no 0.410 0 0
1 45 PRO QB 78 no 95.0 21.7 0.592 2.735 2.142 9 1 no 0.062 0 0
1 45 PRO QD 22 no 100.0 100.0 0.328 0.328 0.000 16 4 no 0.000 0 0
1 45 PRO QG 65 no 100.0 82.0 0.474 0.578 0.104 10 1 no 0.016 0 0
1 47 PHE QB 54 no 95.0 23.4 0.041 0.175 0.134 12 5 no 0.409 0 0
1 49 VAL QG 7 no 90.0 91.4 20.558 22.486 1.928 31 15 yes 1.251 2 19
1 50 GLY QA 108 no 100.0 94.7 1.313 1.387 0.073 6 5 no 0.000 0 0
1 51 TRP QB 25 no 55.0 57.5 0.151 0.263 0.112 16 11 no 0.410 0 0
1 52 PRO QB 90 no 100.0 99.9 0.353 0.353 0.000 8 4 no 0.043 0 0
1 52 PRO QD 53 no 95.0 100.0 0.356 0.356 0.000 12 4 no 0.000 0 0
1 52 PRO QG 75 no 100.0 100.0 0.260 0.260 0.000 9 0 no 0.000 0 0
1 53 PRO QB 135 yes 100.0 100.0 2.272 2.272 0.000 3 2 no 0.062 0 0
1 53 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 GLU QB 80 no 80.0 78.6 0.032 0.040 0.009 9 2 no 0.274 0 0
1 54 GLU QG 86 no 40.0 26.6 0.009 0.033 0.024 8 2 no 0.512 0 1
1 55 GLY QA 16 yes 100.0 72.7 3.848 5.294 1.447 17 4 no 0.137 0 0
1 57 PHE QB 88 yes 90.0 11.9 0.263 2.210 1.947 8 3 no 0.000 0 0
1 58 ASP QB 36 yes 100.0 27.8 0.133 0.479 0.346 14 2 no 0.013 0 0
1 59 LEU QB 41 no 80.0 34.1 0.304 0.891 0.587 14 6 no 0.007 0 0
1 59 LEU QD 9 no 70.0 22.1 0.329 1.489 1.160 29 14 yes 0.919 0 37
1 61 VAL QG 10 yes 80.0 88.8 15.118 17.032 1.914 27 12 yes 1.510 12 26
1 62 ILE QG 26 yes 100.0 100.0 0.101 0.101 0.000 15 1 no 0.000 0 0
1 63 PHE QB 100 no 95.0 88.3 0.008 0.009 0.001 6 0 no 0.125 0 0
1 64 GLU QB 45 yes 100.0 99.8 0.433 0.434 0.001 13 5 no 0.130 0 0
1 64 GLU QG 50 no 65.0 67.0 0.157 0.234 0.077 12 2 no 0.146 0 0
1 65 VAL QG 2 yes 100.0 99.4 34.513 34.720 0.207 40 11 no 0.351 0 0
1 66 LYS QB 29 yes 100.0 100.0 0.490 0.490 0.000 15 4 no 0.026 0 0
1 66 LYS QD 59 no 65.0 37.3 0.395 1.057 0.663 11 2 yes 0.994 0 31
1 66 LYS QE 87 no 85.0 0.7 0.000 0.050 0.050 8 3 no 0.695 0 1
1 66 LYS QG 70 no 80.0 80.3 0.556 0.693 0.136 10 4 no 0.895 0 4
1 68 ILE QG 74 yes 100.0 98.7 0.222 0.225 0.003 9 0 no 0.075 0 0
1 69 VAL QG 1 no 65.0 25.2 4.881 19.332 14.450 49 12 yes 2.298 75 149
1 70 PHE QB 68 no 100.0 99.9 1.587 1.589 0.002 10 3 no 0.041 0 0
1 71 GLN QE 44 yes 100.0 99.9 0.466 0.467 0.000 13 5 no 0.069 0 0
1 71 GLN QG 13 no 90.0 78.8 1.188 1.507 0.320 20 5 no 0.735 0 2
1 72 ASP QB 110 no 70.0 91.9 0.079 0.086 0.007 5 0 no 0.424 0 0
1 73 GLY QA 121 no 100.0 99.7 0.332 0.333 0.001 4 3 no 0.149 0 0
1 74 PRO QB 139 no 100.0 98.4 0.006 0.006 0.000 2 0 no 0.089 0 0
1 74 PRO QD 114 no 70.0 99.5 0.078 0.078 0.000 5 2 no 0.076 0 0
1 74 PRO QG 140 no 100.0 99.8 0.541 0.542 0.001 2 1 no 0.149 0 0
1 75 GLY QA 124 no 85.0 100.0 0.327 0.327 0.000 4 4 no 0.034 0 0
1 76 SER QB 66 yes 100.0 99.6 0.711 0.714 0.003 10 2 no 0.245 0 0
1 77 HIS QB 34 no 100.0 98.8 3.210 3.250 0.040 15 8 no 0.519 0 1
1 78 PRO QB 129 yes 100.0 100.0 0.545 0.545 0.000 3 1 no 0.000 0 0
1 78 PRO QD 102 no 100.0 100.0 0.175 0.175 0.000 6 1 no 0.000 0 0
1 78 PRO QG 127 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
1 79 ASP QB 117 no 85.0 57.6 0.000 0.000 0.000 4 0 no 0.031 0 0
1 80 GLN QB 48 no 100.0 99.8 0.291 0.291 0.000 13 6 no 0.053 0 0
1 80 GLN QE 99 no 70.0 26.9 0.050 0.185 0.135 7 7 no 0.965 0 6
1 80 GLN QG 79 no 45.0 34.2 0.020 0.058 0.038 9 2 no 0.519 0 1
1 81 GLN QB 33 yes 100.0 54.8 3.418 6.237 2.820 15 8 no 0.063 0 0
1 81 GLN QE 112 no 5.0 58.6 0.001 0.002 0.001 5 1 no 0.138 0 0
1 81 GLN QG 37 yes 95.0 77.7 2.762 3.554 0.793 14 3 no 0.161 0 0
1 82 PRO QB 38 yes 100.0 100.0 1.768 1.768 0.000 14 4 no 0.014 0 0
1 82 PRO QD 31 yes 100.0 21.6 0.140 0.647 0.507 15 5 no 0.035 0 0
1 82 PRO QG 84 no 100.0 99.5 1.647 1.656 0.009 8 1 no 0.161 0 0
1 83 TYR QB 43 yes 100.0 99.6 0.112 0.112 0.000 13 0 no 0.045 0 0
1 84 ILE QG 63 no 45.0 64.7 0.319 0.494 0.174 11 4 no 0.590 0 4
1 86 VAL QG 4 no 100.0 98.9 26.054 26.343 0.289 37 8 no 0.119 0 0
1 87 TRP QB 58 no 100.0 94.2 2.029 2.154 0.125 11 1 no 0.590 0 3
1 88 GLN QB 77 no 100.0 100.0 1.175 1.175 0.000 9 1 no 0.000 0 0
1 88 GLN QE 134 yes 100.0 100.0 0.267 0.267 0.000 3 2 no 0.000 0 0
1 88 GLN QG 30 no 100.0 94.7 1.269 1.339 0.070 15 5 no 0.043 0 0
1 89 ASP QB 83 no 90.0 97.3 1.818 1.868 0.050 9 4 no 0.650 0 2
1 90 LEU QB 28 no 100.0 92.9 0.540 0.581 0.041 15 4 no 0.000 0 0
1 90 LEU QD 3 no 70.0 35.1 3.301 9.406 6.104 39 11 yes 2.011 61 125
1 91 VAL QG 8 no 60.0 60.7 7.360 12.121 4.761 30 8 yes 2.050 33 57
1 92 GLN QB 94 no 100.0 100.0 0.043 0.043 0.000 7 1 no 0.413 0 0
1 92 GLN QE 123 no 90.0 99.4 0.325 0.327 0.002 4 4 no 0.000 0 0
1 92 GLN QG 47 no 45.0 39.6 0.448 1.129 0.682 13 6 yes 1.362 4 13
1 93 ASN QB 89 no 100.0 76.6 3.180 4.154 0.974 8 4 yes 1.637 8 12
1 93 ASN QD 133 yes 100.0 100.0 1.344 1.344 0.000 3 2 no 0.009 0 0
1 94 SER QB 105 yes 95.0 89.5 0.520 0.580 0.061 6 2 yes 1.085 1 1
1 95 PRO QB 52 no 60.0 26.5 0.001 0.003 0.002 12 4 no 0.134 0 0
1 95 PRO QD 14 no 100.0 37.6 1.351 3.590 2.239 19 7 no 0.219 0 0
1 95 PRO QG 27 no 100.0 100.0 2.049 2.049 0.000 15 2 no 0.000 0 0
1 96 PRO QB 138 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.255 0 0
1 96 PRO QD 69 no 65.0 48.8 0.000 0.000 0.000 10 4 no 0.072 0 0
1 96 PRO QG 116 no 65.0 100.0 0.054 0.054 0.000 4 0 no 0.000 0 0
1 97 TRP QB 76 no 100.0 100.0 0.561 0.561 0.000 9 1 no 0.031 0 0
1 98 ILE QG 40 yes 100.0 98.9 0.406 0.411 0.005 14 6 no 0.065 0 0
1 99 LYS QB 109 no 85.0 41.4 0.053 0.129 0.075 5 0 no 0.915 0 2
1 99 LYS QD 142 no 20.0 97.6 0.068 0.069 0.002 1 0 no 0.153 0 0
1 99 LYS QG 126 no 30.0 13.5 0.017 0.129 0.111 3 0 no 0.835 0 3
stop_
save_
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