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 |
|
|
616650 |
5jwj   |
30087 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.785
_Stereo_assign_list.Total_e_high_states 203.399
_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 9 TYR QB 29 no 90.0 97.2 0.258 0.265 0.007 13 0 no 0.234 0 0
1 18 ARG QG 51 no 100.0 97.9 0.744 0.760 0.016 8 0 no 0.195 0 0
1 19 ARG QG 62 no 95.0 99.3 2.225 2.240 0.015 3 1 no 0.413 0 0
1 20 MET QB 33 no 100.0 100.0 1.201 1.201 0.000 12 0 no 0.039 0 0
1 21 LEU QB 4 no 100.0 99.6 5.659 5.681 0.022 24 1 no 0.163 0 0
1 22 GLU QB 43 no 100.0 96.6 0.376 0.389 0.013 11 2 no 0.134 0 0
1 22 GLU QG 18 no 100.0 98.2 3.946 4.018 0.072 17 4 no 0.413 0 0
1 23 ILE QG 22 no 100.0 99.1 5.178 5.225 0.047 16 0 no 0.199 0 0
1 28 GLN QB 42 no 100.0 100.0 1.306 1.307 0.000 11 2 no 0.048 0 0
1 31 ILE QG 24 no 100.0 99.4 0.475 0.478 0.003 15 0 no 0.099 0 0
1 33 TYR QB 5 no 100.0 99.3 2.559 2.576 0.017 22 0 no 0.217 0 0
1 35 LEU QB 54 no 100.0 100.0 1.095 1.095 0.000 8 2 no 0.000 0 0
1 35 LEU QD 60 no 100.0 99.9 0.713 0.714 0.000 6 2 no 0.059 0 0
1 40 GLY QA 2 no 100.0 99.3 5.981 6.021 0.040 29 5 no 0.173 0 0
1 43 ILE QG 8 no 100.0 99.7 2.790 2.798 0.007 21 6 no 0.102 0 0
1 44 ILE QG 14 no 100.0 99.9 2.721 2.724 0.003 18 2 no 0.114 0 0
1 48 LYS QB 50 no 100.0 100.0 1.683 1.683 0.000 8 0 no 0.022 0 0
1 49 ASP QB 16 no 100.0 99.9 0.893 0.894 0.001 17 0 no 0.049 0 0
1 50 PHE QB 10 no 100.0 99.4 7.326 7.369 0.043 20 3 no 0.178 0 0
1 51 ASN QB 53 no 100.0 100.0 4.381 4.381 0.000 8 2 no 0.034 0 0
1 52 VAL QG 1 no 100.0 99.7 17.439 17.483 0.044 35 5 no 0.220 0 0
1 53 LYS QB 44 no 100.0 92.0 0.167 0.182 0.015 10 0 no 0.124 0 0
1 54 LYS QB 21 no 100.0 99.1 4.477 4.520 0.043 16 0 no 0.326 0 0
1 57 GLY QA 6 no 100.0 100.0 5.431 5.431 0.001 21 3 no 0.058 0 0
1 60 ILE QG 28 no 100.0 100.0 1.246 1.247 0.000 13 0 no 0.075 0 0
1 63 GLU QB 61 no 100.0 100.0 0.723 0.723 0.000 4 0 no 0.000 0 0
1 66 ARG QG 59 no 100.0 98.8 0.559 0.565 0.007 6 1 no 0.141 0 0
1 67 GLU QB 17 no 100.0 99.6 2.660 2.670 0.010 17 1 no 0.198 0 0
1 69 LEU QB 31 no 100.0 99.5 1.122 1.128 0.006 13 1 no 0.139 0 0
1 73 GLU QB 56 no 100.0 100.0 3.885 3.885 0.000 7 0 no 0.037 0 0
1 74 LYS QB 32 no 100.0 100.0 0.684 0.684 0.000 12 0 no 0.029 0 0
1 77 VAL QG 13 no 100.0 99.9 13.902 13.920 0.018 18 0 no 0.148 0 0
1 79 GLY QA 27 no 100.0 71.2 0.059 0.082 0.024 13 0 no 0.218 0 0
1 80 ARG QB 48 no 100.0 90.9 0.155 0.171 0.015 9 2 no 0.220 0 0
1 83 ILE QG 30 no 100.0 99.8 2.707 2.713 0.007 13 1 no 0.139 0 0
1 90 GLU QB 23 no 100.0 99.8 0.992 0.994 0.002 15 0 no 0.146 0 0
1 95 GLU QB 47 no 100.0 98.6 0.625 0.633 0.009 9 0 no 0.152 0 0
1 110 MET QB 49 no 100.0 92.9 0.290 0.313 0.022 8 0 no 0.355 0 0
1 115 LEU QB 9 no 100.0 99.9 7.244 7.252 0.008 20 2 no 0.154 0 0
1 116 GLU QB 40 no 100.0 99.6 0.774 0.777 0.003 11 0 no 0.160 0 0
1 118 GLU QB 35 no 100.0 99.7 2.521 2.528 0.007 12 3 no 0.131 0 0
1 118 GLU QG 41 no 100.0 99.7 5.292 5.309 0.017 11 2 no 0.187 0 0
1 119 LEU QB 15 no 100.0 100.0 5.424 5.426 0.002 18 4 no 0.112 0 0
1 121 PRO QB 55 no 100.0 100.0 0.431 0.431 0.000 7 0 no 0.000 0 0
1 122 GLY QA 39 no 100.0 100.0 2.660 2.660 0.000 11 0 no 0.034 0 0
1 124 ARG QB 38 no 100.0 96.4 0.634 0.657 0.023 11 0 no 0.278 0 0
1 125 VAL QG 52 no 100.0 100.0 10.292 10.294 0.002 8 1 no 0.101 0 0
1 126 VAL QG 46 no 100.0 100.0 7.605 7.608 0.003 9 0 no 0.115 0 0
1 137 PRO QB 20 no 90.0 85.1 0.099 0.116 0.017 17 5 no 0.173 0 0
1 137 PRO QD 34 no 70.0 82.4 0.016 0.019 0.003 12 3 no 0.105 0 0
1 138 LYS QB 57 no 100.0 100.0 0.956 0.956 0.000 7 1 no 0.009 0 0
1 141 ILE QG 12 no 100.0 96.5 0.732 0.758 0.026 19 0 no 0.160 0 0
1 142 LYS QB 26 no 100.0 99.9 6.841 6.848 0.007 15 1 no 0.109 0 0
1 146 GLY QA 58 no 100.0 84.9 0.104 0.123 0.019 6 0 no 0.397 0 0
1 148 MET QB 45 no 100.0 98.8 2.314 2.341 0.028 9 0 no 0.209 0 0
1 149 ASN QB 25 no 100.0 99.3 2.744 2.763 0.019 15 1 no 0.229 0 0
1 150 HIS QB 37 no 100.0 100.0 2.047 2.048 0.001 11 0 no 0.080 0 0
1 153 TYR QB 3 no 100.0 100.0 7.756 7.760 0.004 27 2 no 0.083 0 0
1 154 LEU QB 19 no 100.0 98.6 0.945 0.958 0.013 17 5 no 0.197 0 0
1 154 LEU QD 7 no 100.0 99.9 20.889 20.904 0.015 21 4 no 0.167 0 0
1 157 ILE QG 11 no 100.0 99.3 2.855 2.876 0.021 20 4 no 0.212 0 0
1 160 HIS QB 36 no 95.0 99.4 2.807 2.823 0.016 11 0 no 0.371 0 0
stop_
save_
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