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 |
|
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388440 |
1myo   |
4224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1myo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 44
_Stereo_assign_list.Total_e_low_states 21.623
_Stereo_assign_list.Total_e_high_states 186.932
_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 4 LYS QB 138 no 100.0 89.2 0.079 0.088 0.010 4 0 no 0.117 0 0
1 4 LYS QG 129 no 38.6 100.0 0.043 0.043 0.000 5 0 no 0.002 0 0
1 6 PHE QB 128 no 72.7 99.9 0.331 0.331 0.000 5 0 no 0.053 0 0
1 6 PHE QD 140 yes 100.0 100.0 3.995 3.995 0.000 3 1 no 0.044 0 0
1 7 MET QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 TRP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 66 no 100.0 100.0 0.002 0.002 0.000 11 3 no 0.139 0 0
1 10 LEU QD 8 no 100.0 97.7 0.559 0.572 0.013 30 15 no 0.232 0 0
1 11 LYS QB 83 no 18.2 88.9 0.020 0.022 0.002 9 2 no 0.198 0 0
1 11 LYS QE 141 no 88.6 99.1 1.051 1.060 0.009 3 2 no 0.380 0 0
1 12 ASN QB 73 no 65.9 71.0 0.097 0.136 0.040 10 3 no 0.385 0 0
1 12 ASN QD 142 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 13 GLY QA 97 no 100.0 37.5 0.032 0.086 0.054 8 2 no 0.214 0 0
1 14 ASP QB 35 no 100.0 58.3 0.394 0.675 0.281 15 2 no 0.443 0 0
1 15 LEU QB 31 no 100.0 99.7 0.645 0.647 0.002 16 5 no 0.213 0 0
1 15 LEU QD 2 no 100.0 100.0 5.270 5.270 0.000 38 18 no 0.000 0 0
1 16 ASP QB 127 no 100.0 96.2 2.014 2.094 0.080 5 0 no 0.285 0 0
1 17 GLU QB 85 no 100.0 62.0 3.217 5.193 1.976 9 3 yes 4.367 14 14
1 18 VAL QG 7 no 54.5 8.5 0.253 2.983 2.729 30 9 no 0.228 0 0
1 19 LYS QB 65 no 100.0 86.4 0.002 0.002 0.000 11 3 no 0.211 0 0
1 19 LYS QE 60 no 97.7 99.7 0.752 0.754 0.002 12 6 no 0.266 0 0
1 20 ASP QB 90 no 90.9 96.5 0.199 0.206 0.007 8 0 no 0.259 0 0
1 21 TYR QB 117 no 90.9 86.8 0.071 0.081 0.011 6 0 no 0.289 0 0
1 21 TYR QD 139 no 68.2 53.3 1.402 2.629 1.227 3 0 yes 1.717 27 28
1 21 TYR QE 133 no 68.2 49.4 5.309 10.757 5.448 5 1 yes 3.691 40 50
1 22 VAL QG 20 no 93.2 100.0 1.475 1.475 0.000 20 8 no 0.000 0 0
1 24 LYS QB 96 no 97.7 99.9 2.155 2.156 0.001 8 2 no 0.114 0 0
1 24 LYS QD 95 no 90.9 96.4 0.420 0.436 0.016 8 2 no 0.234 0 0
1 24 LYS QG 126 no 100.0 86.6 0.006 0.007 0.001 5 0 no 0.255 0 0
1 25 GLY QA 125 no 100.0 0.0 0.000 0.078 0.078 5 0 no 0.247 0 0
1 26 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.026 0 0
1 26 GLU QG 135 no 11.4 7.5 0.001 0.014 0.013 4 0 no 0.262 0 0
1 27 ASP QB 124 no 100.0 99.9 0.944 0.945 0.001 5 0 no 0.078 0 0
1 28 VAL QG 1 no 100.0 99.7 4.522 4.536 0.014 38 13 no 0.185 0 0
1 29 ASN QB 88 no 79.5 14.9 0.012 0.083 0.071 9 4 no 0.296 0 0
1 29 ASN QD 44 no 100.0 98.3 0.862 0.877 0.015 14 8 no 0.281 0 0
1 30 ARG QB 103 no 40.9 99.8 0.262 0.262 0.001 7 0 no 0.115 0 0
1 30 ARG QG 102 no 75.0 95.1 0.335 0.353 0.017 7 0 no 0.391 0 0
1 32 LEU QD 16 no 100.0 95.1 0.711 0.747 0.036 22 8 no 0.345 0 0
1 33 GLU QB 134 no 25.0 99.6 0.079 0.079 0.000 5 3 no 0.115 0 0
1 33 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 118 no 81.8 28.6 0.008 0.027 0.019 6 1 no 0.288 0 0
1 35 GLY QA 116 no 100.0 98.6 0.088 0.089 0.001 6 0 no 0.069 0 0
1 37 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 38 PRO QB 121 no 100.0 96.5 0.061 0.063 0.002 6 2 no 0.163 0 0
1 39 LEU QB 82 no 100.0 0.0 0.000 0.001 0.001 9 2 no 0.095 0 0
1 39 LEU QD 23 no 100.0 100.0 2.186 2.186 0.000 18 7 no 0.000 0 0
1 40 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 41 TYR QB 59 no 100.0 99.8 0.100 0.100 0.000 12 5 no 0.055 0 0
1 41 TYR QD 78 no 100.0 100.0 9.615 9.615 0.000 10 7 no 0.000 0 0
1 41 TYR QE 109 no 100.0 99.8 7.776 7.790 0.014 7 3 no 0.198 0 0
1 45 CYS QB 148 no 100.0 97.1 1.013 1.043 0.031 1 0 no 0.338 0 0
1 46 GLY QA 130 no 100.0 100.0 0.002 0.002 0.000 5 1 no 0.207 0 0
1 47 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 108 no 100.0 98.7 0.768 0.778 0.010 7 3 no 0.276 0 0
1 47 GLN QG 120 no 81.8 73.9 0.089 0.121 0.031 6 2 no 0.276 0 0
1 48 LEU QB 94 no 100.0 87.6 0.332 0.379 0.047 8 2 no 0.283 0 0
1 48 LEU QD 22 no 100.0 99.7 6.445 6.465 0.020 18 6 no 0.252 0 0
1 49 GLU QB 84 no 70.5 75.0 0.206 0.275 0.069 9 3 no 0.403 0 0
1 49 GLU QG 119 no 100.0 99.2 0.000 0.000 0.000 6 2 no 0.047 0 0
1 50 ILE QG 64 no 100.0 92.7 0.442 0.477 0.035 11 3 no 0.260 0 0
1 51 LEU QB 18 no 100.0 96.6 4.362 4.515 0.153 20 6 no 0.326 0 0
1 51 LEU QD 4 no 100.0 96.9 4.364 4.502 0.138 34 12 no 0.335 0 0
1 52 GLU QB 93 no 79.5 31.6 0.003 0.009 0.006 8 2 no 0.158 0 0
1 52 GLU QG 38 no 97.7 97.2 1.396 1.436 0.040 15 6 no 0.309 0 0
1 53 PHE QB 39 no 100.0 2.7 0.001 0.035 0.034 15 7 no 0.281 0 0
1 53 PHE QD 45 no 100.0 99.9 4.167 4.170 0.003 14 9 no 0.145 0 0
1 53 PHE QE 110 no 100.0 100.0 13.242 13.242 0.000 7 4 no 0.000 0 0
1 54 LEU QB 58 no 100.0 94.3 2.212 2.344 0.133 12 5 no 0.352 0 0
1 54 LEU QD 15 no 100.0 99.7 4.116 4.127 0.011 22 6 no 0.207 0 0
1 55 LEU QB 21 no 100.0 100.0 0.398 0.398 0.000 19 11 no 0.000 0 0
1 55 LEU QD 17 no 100.0 100.0 2.162 2.162 0.000 22 10 no 0.000 0 0
1 56 LEU QB 143 no 63.6 99.2 0.081 0.082 0.001 2 0 no 0.084 0 0
1 56 LEU QD 51 no 95.5 100.0 2.049 2.049 0.000 13 5 no 0.000 0 0
1 57 LYS QB 43 no 100.0 99.6 0.757 0.760 0.003 14 5 no 0.169 0 0
1 57 LYS QE 107 no 52.3 99.9 0.162 0.162 0.000 7 3 no 0.057 0 0
1 58 GLY QA 106 no 100.0 0.0 0.000 0.043 0.043 7 3 no 0.257 0 0
1 60 ASP QB 69 no 100.0 100.0 0.083 0.083 0.000 10 0 no 0.020 0 0
1 61 ILE QG 19 no 100.0 98.3 0.709 0.722 0.012 20 8 no 0.246 0 0
1 62 ASN QB 26 no 100.0 99.1 5.435 5.483 0.048 17 4 no 0.275 0 0
1 62 ASN QD 87 no 100.0 95.0 0.779 0.820 0.041 9 4 no 0.307 0 0
1 64 PRO QB 47 no 50.0 99.7 0.020 0.020 0.000 13 2 no 0.049 0 0
1 64 PRO QD 76 no 34.1 44.2 0.012 0.028 0.016 10 4 no 0.250 0 0
1 64 PRO QG 105 no 100.0 100.0 0.179 0.179 0.000 7 3 no 0.000 0 0
1 65 ASP QB 114 no 100.0 99.7 1.470 1.474 0.004 6 0 no 0.187 0 0
1 66 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 66 LYS QG 75 no 13.6 0.0 0.000 0.204 0.204 10 4 no 0.471 0 0
1 67 HIS QB 61 no 97.7 86.7 0.590 0.681 0.091 11 1 no 0.296 0 0
1 68 HIS QB 123 no 9.1 25.8 0.000 0.000 0.000 5 0 no 0.041 0 0
1 69 ILE QG 46 no 100.0 58.2 0.023 0.040 0.017 13 0 no 0.351 0 0
1 71 PRO QD 42 no 100.0 99.4 3.002 3.021 0.019 14 5 no 0.251 0 0
1 71 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 72 LEU QB 86 no 77.3 53.1 0.091 0.171 0.080 9 4 no 0.306 0 0
1 72 LEU QD 14 no 100.0 99.4 4.401 4.430 0.029 24 10 no 0.265 0 0
1 73 LEU QB 29 no 61.4 87.1 1.563 1.795 0.232 17 7 yes 1.964 27 34
1 73 LEU QD 3 no 100.0 94.8 7.268 7.664 0.396 37 12 yes 0.922 0 27
1 76 VAL QG 12 no 100.0 100.0 0.662 0.662 0.000 25 3 no 0.057 0 0
1 77 TYR QB 92 no 38.6 26.1 0.035 0.133 0.099 8 2 no 0.000 0 0
1 77 TYR QD 68 no 61.4 39.1 1.199 3.067 1.868 11 6 yes 1.391 26 55
1 77 TYR QE 57 no 61.4 44.0 3.407 7.745 4.338 12 5 yes 2.388 97 159
1 78 GLU QB 72 no 100.0 89.7 0.229 0.255 0.026 10 3 no 0.255 0 0
1 78 GLU QG 70 no 88.6 17.8 0.000 0.000 0.000 10 2 no 0.014 0 0
1 79 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 80 HIS QB 80 no 13.6 74.7 0.001 0.001 0.000 9 1 no 0.052 0 0
1 81 VAL QG 9 no 100.0 100.0 0.058 0.058 0.000 26 2 no 0.012 0 0
1 83 CYS QB 24 no 93.2 99.3 0.165 0.166 0.001 18 8 no 0.181 0 0
1 84 VAL QG 6 no 100.0 99.6 0.951 0.955 0.004 30 3 no 0.147 0 0
1 85 LYS QB 62 no 88.6 30.7 0.020 0.064 0.045 11 2 no 0.391 0 0
1 86 LEU QD 11 no 100.0 99.4 3.142 3.160 0.018 26 11 no 0.264 0 0
1 87 LEU QB 28 no 100.0 100.0 2.341 2.342 0.001 17 7 no 0.123 0 0
1 87 LEU QD 10 no 100.0 100.0 2.547 2.547 0.000 26 8 no 0.000 0 0
1 88 LEU QB 55 no 100.0 61.6 0.125 0.203 0.078 12 4 no 0.359 0 0
1 88 LEU QD 30 no 100.0 99.1 0.458 0.462 0.004 16 4 no 0.152 0 0
1 90 LYS QB 37 no 100.0 99.1 0.414 0.418 0.004 15 6 no 0.175 0 0
1 90 LYS QD 77 no 40.9 75.5 0.029 0.038 0.009 10 6 no 0.272 0 0
1 90 LYS QE 100 no 50.0 82.7 0.043 0.051 0.009 8 7 no 0.272 0 0
1 90 LYS QG 104 no 47.7 66.6 0.163 0.244 0.081 7 2 no 0.463 0 0
1 91 GLY QA 113 no 0.0 0.0 0.000 0.069 0.069 6 0 no 0.286 0 0
1 93 ASP QB 101 no 93.2 33.9 0.014 0.041 0.027 7 0 no 0.356 0 0
1 94 LYS QB 74 no 77.3 94.4 0.167 0.177 0.010 10 4 no 0.348 0 0
1 94 LYS QG 50 no 81.8 90.3 0.338 0.375 0.037 13 4 no 0.319 0 0
1 96 VAL QG 53 no 100.0 100.0 1.868 1.868 0.000 12 0 no 0.000 0 0
1 97 LYS QB 112 no 52.3 2.6 0.001 0.050 0.048 6 0 no 0.592 0 1
1 98 GLY QA 52 no 100.0 99.3 1.964 1.977 0.014 13 7 no 0.250 0 0
1 99 PRO QB 67 no 100.0 99.7 0.073 0.073 0.000 11 6 no 0.470 0 0
1 99 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.000 0 0
1 99 PRO QG 89 no 100.0 100.0 0.017 0.017 0.000 9 7 no 0.267 0 0
1 100 ASP QB 122 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 101 GLY QA 99 no 100.0 0.0 0.000 0.019 0.019 8 3 no 0.159 0 0
1 102 LEU QB 36 no 75.0 26.4 0.025 0.094 0.069 15 6 no 0.449 0 0
1 102 LEU QD 5 no 100.0 99.7 5.050 5.064 0.014 32 11 no 0.299 0 0
1 105 LEU QB 32 no 100.0 94.7 1.674 1.767 0.093 16 6 no 0.291 0 0
1 105 LEU QD 49 no 100.0 0.0 0.000 0.001 0.001 13 4 no 0.172 0 0
1 106 GLU QB 33 no 100.0 88.3 0.751 0.851 0.100 16 7 no 0.470 0 0
1 109 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 ASN QB 25 no 100.0 0.0 0.000 0.030 0.030 17 4 no 0.270 0 0
1 110 ASN QD 40 no 100.0 97.0 1.467 1.512 0.046 14 4 no 0.270 0 0
1 111 GLN QG 79 no 97.7 99.5 1.035 1.040 0.005 9 1 no 0.383 0 0
1 113 ILE QG 54 no 68.2 3.6 0.003 0.078 0.075 12 1 no 0.468 0 0
1 114 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 114 LYS QG 63 no 95.5 96.8 0.354 0.366 0.012 11 3 no 0.253 0 0
1 116 LEU QB 48 no 100.0 97.5 1.492 1.530 0.038 13 4 no 0.269 0 0
1 116 LEU QD 13 no 100.0 100.0 0.215 0.215 0.000 24 9 no 0.000 0 0
1 117 LEU QB 41 no 75.0 94.0 0.608 0.647 0.039 14 5 no 0.324 0 0
1 117 LEU QD 27 no 11.4 100.0 0.021 0.021 0.000 17 6 no 0.000 0 0
1 118 GLN QB 98 no 20.5 22.6 0.014 0.064 0.049 8 3 no 0.360 0 0
1 118 GLN QE 147 no 86.4 99.9 0.269 0.269 0.000 1 0 no 0.077 0 0
1 118 GLN QG 71 no 77.3 74.4 0.151 0.202 0.052 10 3 no 0.481 0 0
stop_
save_
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