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 |
|
|
444965 |
2kii   |
16276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kii
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.793
_Stereo_assign_list.Total_e_high_states 603.539
_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 GLY QA 35 no 100.0 100.0 3.056 3.057 0.001 15 3 no 0.063 0 0
1 6 PHE QB 83 no 90.0 99.0 0.124 0.125 0.001 7 4 no 0.069 0 0
1 8 VAL QG 1 no 100.0 99.9 29.430 29.460 0.030 37 12 no 0.134 0 0
1 9 LEU QB 33 no 100.0 96.6 0.353 0.366 0.013 16 4 no 0.108 0 0
1 9 LEU QD 20 no 100.0 99.9 17.151 17.160 0.009 21 4 no 0.086 0 0
1 11 ASP QB 75 no 100.0 99.7 0.063 0.063 0.000 8 2 no 0.023 0 0
1 12 MET QG 72 no 45.0 90.5 0.141 0.156 0.015 8 0 no 0.167 0 0
1 13 VAL QG 10 no 100.0 100.0 18.243 18.252 0.009 25 3 no 0.098 0 0
1 14 VAL QG 14 no 100.0 100.0 13.560 13.564 0.003 24 7 no 0.058 0 0
1 16 GLN QB 63 no 100.0 98.3 0.479 0.488 0.008 10 4 no 0.090 0 0
1 16 GLN QG 41 no 100.0 98.6 0.476 0.483 0.007 14 5 no 0.128 0 0
1 17 CYS QB 46 no 100.0 100.0 1.285 1.285 0.000 13 4 no 0.033 0 0
1 18 GLY QA 77 no 100.0 100.0 1.179 1.179 0.000 8 3 no 0.038 0 0
1 19 MET QG 68 no 100.0 97.4 0.520 0.534 0.014 9 3 no 0.222 0 0
1 21 VAL QG 13 no 100.0 99.9 18.158 18.171 0.014 25 10 no 0.171 0 0
1 22 TRP QB 30 no 100.0 99.7 4.096 4.106 0.011 16 1 no 0.157 0 0
1 24 GLU QB 45 no 100.0 99.3 1.652 1.664 0.011 13 4 no 0.102 0 0
1 25 LEU QD 5 no 100.0 99.9 40.228 40.251 0.022 31 4 no 0.130 0 0
1 26 LEU QB 42 no 100.0 100.0 1.422 1.422 0.000 13 1 no 0.029 0 0
1 28 LYS QB 22 no 100.0 100.0 0.159 0.159 0.000 19 0 no 0.000 0 0
1 31 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QG 87 no 100.0 98.6 0.021 0.022 0.000 5 0 no 0.042 0 0
1 32 LYS QB 56 no 100.0 99.9 0.813 0.813 0.001 11 0 no 0.070 0 0
1 36 TYR QB 67 no 65.0 70.7 0.024 0.034 0.010 9 3 no 0.143 0 0
1 37 VAL QG 15 no 100.0 99.9 13.765 13.776 0.010 23 7 no 0.216 0 0
1 38 SER QB 39 no 100.0 99.9 0.198 0.198 0.000 14 1 no 0.032 0 0
1 40 LYS QB 53 no 100.0 98.5 1.001 1.016 0.015 12 3 no 0.137 0 0
1 40 LYS QG 34 no 100.0 100.0 2.148 2.148 0.000 16 5 no 0.073 0 0
1 47 LEU QD 11 no 100.0 100.0 21.868 21.872 0.004 25 4 no 0.065 0 0
1 48 PHE QB 94 no 80.0 98.6 0.015 0.015 0.000 3 1 no 0.058 0 0
1 51 VAL QG 6 no 100.0 100.0 50.214 50.232 0.017 31 5 no 0.102 0 0
1 52 GLN QG 48 no 100.0 99.8 0.497 0.498 0.001 12 1 no 0.039 0 0
1 53 ASP QB 76 no 100.0 99.9 1.964 1.965 0.001 8 3 no 0.044 0 0
1 54 VAL QG 21 no 100.0 99.9 8.602 8.613 0.011 20 3 no 0.122 0 0
1 57 ARG QD 44 no 100.0 98.7 1.235 1.251 0.016 13 3 no 0.158 0 0
1 58 LEU QD 16 no 100.0 100.0 15.824 15.831 0.007 22 10 no 0.128 0 0
1 59 ASN QB 84 no 100.0 95.3 0.390 0.409 0.019 6 0 no 0.144 0 0
1 60 MET QB 60 no 100.0 99.9 3.211 3.214 0.003 11 4 no 0.059 0 0
1 60 MET QG 36 no 100.0 99.7 1.396 1.401 0.005 15 4 no 0.128 0 0
1 61 PRO QB 62 no 100.0 99.3 3.230 3.254 0.024 10 3 no 0.134 0 0
1 61 PRO QG 81 no 100.0 99.1 1.290 1.302 0.012 7 1 no 0.119 0 0
1 62 ILE QG 31 no 100.0 99.9 2.405 2.407 0.002 16 3 no 0.053 0 0
1 63 GLN QB 71 no 100.0 98.8 1.872 1.896 0.024 8 0 no 0.147 0 0
1 63 GLN QG 52 no 100.0 100.0 0.592 0.592 0.000 12 3 no 0.000 0 0
1 64 ASP QB 66 no 100.0 91.5 0.192 0.210 0.018 9 1 no 0.095 0 0
1 65 VAL QG 2 no 100.0 99.9 25.639 25.673 0.035 35 9 no 0.118 0 0
1 66 VAL QG 25 no 100.0 99.9 6.317 6.326 0.009 19 6 no 0.130 0 0
1 67 LYS QG 51 no 100.0 99.9 1.311 1.312 0.001 12 2 no 0.051 0 0
1 70 GLY QA 37 no 100.0 100.0 4.653 4.654 0.001 15 8 no 0.051 0 0
1 71 GLN QB 58 no 100.0 99.5 1.530 1.537 0.008 11 2 no 0.110 0 0
1 71 GLN QG 40 no 100.0 99.8 1.696 1.700 0.003 14 5 no 0.059 0 0
1 73 LEU QD 12 no 100.0 99.7 3.353 3.365 0.011 25 10 no 0.134 0 0
1 75 ASN QB 50 no 100.0 99.4 1.490 1.499 0.009 12 2 no 0.100 0 0
1 76 GLY QA 86 no 100.0 99.8 2.821 2.826 0.005 6 4 no 0.104 0 0
1 77 LEU QD 19 no 100.0 99.9 9.230 9.239 0.009 21 4 no 0.158 0 0
1 81 HIS QB 47 no 70.0 99.5 0.034 0.034 0.000 12 0 no 0.048 0 0
1 83 ASP QB 79 no 100.0 100.0 0.023 0.023 0.000 7 0 no 0.006 0 0
1 94 LEU QB 78 no 35.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 95 VAL QG 3 no 100.0 99.9 21.713 21.730 0.017 33 6 no 0.121 0 0
1 97 GLY QA 90 no 65.0 51.0 0.021 0.041 0.020 5 3 no 0.159 0 0
1 101 VAL QG 24 no 100.0 99.6 4.326 4.346 0.019 19 3 no 0.159 0 0
1 106 VAL QG 23 no 100.0 99.8 1.720 1.723 0.004 19 3 no 0.112 0 0
1 107 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 108 LYS QG 70 no 95.0 99.0 0.097 0.098 0.001 8 0 no 0.084 0 0
1 115 LEU QD 26 no 100.0 100.0 9.785 9.788 0.003 18 3 no 0.112 0 0
1 120 GLY QA 32 no 100.0 99.5 4.060 4.079 0.019 16 4 no 0.185 0 0
1 121 GLN QB 57 no 100.0 99.6 3.742 3.757 0.015 11 1 no 0.142 0 0
1 122 LEU QD 38 no 100.0 99.9 14.845 14.863 0.018 14 1 no 0.170 0 0
1 123 LEU QD 18 no 100.0 100.0 39.258 39.270 0.013 21 3 no 0.146 0 0
1 127 GLN QB 49 no 100.0 100.0 1.037 1.037 0.000 12 2 no 0.000 0 0
1 130 LEU QB 55 no 100.0 98.4 0.462 0.469 0.008 12 5 no 0.114 0 0
1 130 LEU QD 8 no 100.0 99.7 23.931 24.012 0.081 30 13 no 0.251 0 0
1 131 ARG QB 80 no 100.0 91.8 0.125 0.136 0.011 7 1 no 0.109 0 0
1 131 ARG QG 73 no 100.0 94.5 0.192 0.203 0.011 8 1 no 0.109 0 0
1 133 SER QB 65 no 100.0 97.4 0.494 0.508 0.013 9 0 no 0.157 0 0
1 140 PHE QB 89 no 100.0 99.3 0.998 1.005 0.007 5 3 no 0.130 0 0
1 141 CYS QB 85 no 35.0 66.3 0.002 0.004 0.001 6 2 no 0.158 0 0
1 143 GLU QG 28 no 100.0 99.9 4.688 4.695 0.006 17 3 no 0.088 0 0
1 144 GLY QA 54 no 100.0 100.0 2.779 2.779 0.000 12 4 no 0.022 0 0
1 145 LEU QB 43 no 100.0 99.9 4.588 4.592 0.004 13 3 no 0.084 0 0
1 145 LEU QD 7 no 100.0 100.0 28.065 28.073 0.008 30 11 no 0.120 0 0
1 146 LEU QD 29 no 100.0 100.0 18.146 18.148 0.002 17 4 no 0.067 0 0
1 148 GLY QA 82 no 100.0 99.9 1.800 1.802 0.002 7 3 no 0.115 0 0
1 151 GLN QG 69 no 25.0 93.4 0.036 0.039 0.003 8 0 no 0.133 0 0
1 154 GLN QB 91 no 100.0 98.8 0.323 0.327 0.004 4 0 no 0.255 0 0
1 155 GLN QE 17 no 100.0 99.8 1.197 1.199 0.002 21 0 no 0.065 0 0
1 159 ILE QG 27 no 100.0 99.9 2.394 2.395 0.002 17 2 no 0.051 0 0
1 161 HIS QB 88 no 60.0 99.0 0.045 0.045 0.000 5 2 no 0.039 0 0
1 165 MET QB 93 no 60.0 99.0 0.272 0.275 0.003 3 0 no 0.115 0 0
1 168 GLY QA 92 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 172 CYS QB 74 no 95.0 99.6 0.935 0.939 0.004 8 2 no 0.191 0 0
1 173 MET QG 64 no 100.0 99.7 1.555 1.560 0.005 9 0 no 0.076 0 0
1 174 LEU QD 4 no 100.0 100.0 33.364 33.378 0.013 33 11 no 0.191 0 0
1 178 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 178 LEU QD 9 no 100.0 100.0 33.103 33.115 0.012 29 5 no 0.119 0 0
stop_
save_
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