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 |
|
|
485031 |
2jxo   |
15567 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 12
_Stereo_assign_list.Total_e_low_states 0.085
_Stereo_assign_list.Total_e_high_states 91.799
_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 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 4 PRO QB 26 no 100.0 99.9 1.323 1.324 0.001 10 6 no 0.116 0 0
1 4 PRO QD 16 no 100.0 99.3 0.393 0.396 0.003 12 8 no 0.106 0 0
1 4 PRO QG 25 no 100.0 100.0 1.308 1.309 0.000 10 6 no 0.045 0 0
1 5 PHE QB 35 no 100.0 100.0 0.185 0.185 0.000 8 0 no 0.000 0 0
1 7 MET QB 60 no 100.0 99.9 0.713 0.714 0.000 6 0 no 0.062 0 0
1 7 MET QG 40 no 100.0 99.9 1.100 1.101 0.001 7 0 no 0.070 0 0
1 8 LEU QB 59 no 66.7 100.0 0.138 0.138 0.000 6 0 no 0.000 0 0
1 8 LEU QD 100 no 75.0 100.0 1.439 1.439 0.000 1 0 no 0.000 0 0
1 9 ARG QB 95 no 100.0 100.0 0.624 0.624 0.000 2 0 no 0.000 0 0
1 10 PRO QB 94 no 16.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 93 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.179 0 0
1 10 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 11 ARG QB 23 no 100.0 100.0 5.572 5.573 0.000 10 2 no 0.035 0 0
1 12 LEU QD 58 no 100.0 100.0 0.802 0.802 0.000 6 0 no 0.000 0 0
1 13 CYS QB 34 no 100.0 100.0 1.877 1.878 0.000 8 0 no 0.044 0 0
1 15 MET QB 33 no 100.0 99.9 0.548 0.549 0.000 8 0 no 0.033 0 0
1 16 LYS QB 22 no 100.0 100.0 1.696 1.696 0.000 10 0 no 0.037 0 0
1 17 LYS QB 9 no 100.0 99.8 1.443 1.446 0.003 14 0 no 0.075 0 0
1 18 GLY QA 65 no 100.0 100.0 0.321 0.321 0.000 6 4 no 0.006 0 0
1 19 PRO QB 91 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 19 PRO QD 15 no 100.0 100.0 0.006 0.006 0.000 12 8 no 0.000 0 0
1 19 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 SER QB 77 no 91.7 99.9 0.024 0.024 0.000 4 0 no 0.015 0 0
1 21 GLY QA 90 no 100.0 100.0 0.098 0.098 0.000 2 0 no 0.000 0 0
1 22 TYR QB 57 no 100.0 100.0 0.167 0.167 0.000 6 0 no 0.016 0 0
1 23 GLY QA 56 no 100.0 99.8 0.351 0.352 0.001 6 0 no 0.052 0 0
1 24 PHE QB 11 no 100.0 99.5 1.272 1.278 0.006 14 4 no 0.121 0 0
1 25 ASN QB 10 no 100.0 95.7 0.271 0.284 0.012 14 4 no 0.125 0 0
1 25 ASN QD 24 no 100.0 98.2 0.630 0.641 0.011 10 4 no 0.125 0 0
1 26 LEU QB 32 no 100.0 100.0 1.522 1.522 0.001 8 0 no 0.045 0 0
1 26 LEU QD 28 no 100.0 100.0 0.536 0.536 0.000 9 0 no 0.000 0 0
1 28 SER QB 76 no 100.0 97.7 0.032 0.032 0.001 4 0 no 0.053 0 0
1 29 ASP QB 75 no 100.0 100.0 0.180 0.180 0.000 4 0 no 0.001 0 0
1 32 LYS QG 89 no 100.0 100.0 0.309 0.309 0.000 2 0 no 0.000 0 0
1 33 PRO QB 74 no 100.0 100.0 1.077 1.077 0.000 4 0 no 0.000 0 0
1 33 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QG 87 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 34 GLY QA 73 no 91.7 95.4 0.108 0.113 0.005 4 0 no 0.247 0 0
1 35 GLN QB 64 no 100.0 99.3 0.159 0.160 0.001 6 4 no 0.084 0 0
1 35 GLN QE 12 no 100.0 100.0 1.585 1.585 0.000 13 6 no 0.033 0 0
1 35 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 ARG QB 55 no 100.0 97.8 0.164 0.167 0.004 6 0 no 0.097 0 0
1 38 ARG QD 72 no 25.0 96.0 0.002 0.003 0.000 4 0 no 0.033 0 0
1 38 ARG QG 71 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 100.0 10.247 10.247 0.000 27 2 no 0.000 0 0
1 41 ASP QB 21 no 100.0 100.0 2.299 2.299 0.001 10 0 no 0.046 0 0
1 42 PRO QB 86 no 75.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 42 PRO QD 85 no 100.0 100.0 0.606 0.606 0.000 2 0 no 0.000 0 0
1 43 ASP QB 54 no 100.0 100.0 0.320 0.320 0.000 6 0 no 0.009 0 0
1 45 PRO QB 70 no 100.0 100.0 1.213 1.213 0.000 4 0 no 0.000 0 0
1 45 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 2 no 100.0 100.0 3.740 3.741 0.001 18 2 no 0.045 0 0
1 49 SER QB 27 no 91.7 100.0 0.116 0.116 0.000 9 0 no 0.015 0 0
1 50 GLY QA 69 no 100.0 100.0 0.153 0.153 0.000 4 0 no 0.010 0 0
1 51 LEU QB 5 no 100.0 99.9 0.453 0.453 0.000 15 4 no 0.032 0 0
1 51 LEU QD 13 no 16.7 100.0 0.006 0.006 0.000 13 8 no 0.000 0 0
1 52 ARG QG 83 no 16.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 54 GLN QE 63 no 100.0 99.1 0.099 0.100 0.001 6 4 no 0.071 0 0
1 54 GLN QG 62 no 8.3 91.4 0.010 0.011 0.001 6 4 no 0.071 0 0
1 55 ASP QB 20 no 100.0 100.0 3.863 3.863 0.000 10 0 no 0.044 0 0
1 58 VAL QG 17 no 100.0 100.0 4.539 4.539 0.000 11 0 no 0.000 0 0
1 59 GLU QB 82 no 100.0 95.3 0.013 0.014 0.001 2 0 no 0.058 0 0
1 59 GLU QG 99 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 60 VAL QG 8 no 100.0 100.0 3.483 3.483 0.000 14 0 no 0.000 0 0
1 61 ASN QB 53 no 66.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLY QA 14 no 100.0 100.0 0.237 0.237 0.000 12 0 no 0.036 0 0
1 63 VAL QG 81 no 100.0 100.0 0.249 0.249 0.000 2 0 no 0.000 0 0
1 64 CYS QB 52 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.004 0 0
1 66 GLU QB 51 no 58.3 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QG 98 no 100.0 99.8 0.131 0.131 0.000 1 0 no 0.030 0 0
1 67 GLY QA 68 no 100.0 100.0 0.145 0.145 0.000 4 0 no 0.000 0 0
1 69 GLN QB 31 no 100.0 100.0 2.166 2.166 0.000 8 0 no 0.061 0 0
1 69 GLN QE 38 no 100.0 95.4 0.127 0.133 0.006 8 4 no 0.157 0 0
1 69 GLN QG 37 no 100.0 98.5 0.389 0.395 0.006 8 4 no 0.157 0 0
1 70 HIS QB 50 no 100.0 100.0 0.125 0.125 0.000 6 0 no 0.000 0 0
1 71 GLY QA 7 no 100.0 100.0 3.925 3.925 0.000 14 0 no 0.025 0 0
1 72 ASP QB 6 no 100.0 100.0 1.233 1.234 0.001 14 0 no 0.032 0 0
1 73 VAL QG 3 no 100.0 100.0 9.236 9.236 0.000 17 0 no 0.017 0 0
1 74 VAL QG 19 no 100.0 100.0 1.033 1.033 0.000 10 0 no 0.000 0 0
1 75 SER QB 67 no 100.0 100.0 1.545 1.545 0.000 4 0 no 0.021 0 0
1 78 ARG QB 49 no 100.0 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0
1 81 GLY QA 48 no 100.0 100.0 1.443 1.443 0.000 6 0 no 0.011 0 0
1 82 ASP QB 47 no 100.0 100.0 1.102 1.102 0.000 6 0 no 0.046 0 0
1 83 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LYS QB 45 no 100.0 100.0 1.924 1.924 0.000 6 0 no 0.015 0 0
1 85 LYS QG 44 no 100.0 99.9 0.620 0.621 0.001 6 0 no 0.039 0 0
1 86 LEU QB 36 no 100.0 100.0 0.980 0.981 0.000 8 2 no 0.025 0 0
1 86 LEU QD 18 no 100.0 100.0 0.041 0.041 0.000 11 2 no 0.001 0 0
1 87 LEU QD 66 no 100.0 100.0 0.378 0.378 0.000 5 0 no 0.000 0 0
1 88 VAL QG 4 no 100.0 100.0 3.624 3.624 0.000 15 2 no 0.000 0 0
1 89 VAL QG 39 no 100.0 100.0 0.397 0.397 0.000 7 0 no 0.000 0 0
1 90 ASP QB 43 no 83.3 91.8 0.022 0.024 0.002 6 0 no 0.082 0 0
1 92 GLU QB 61 no 100.0 100.0 0.948 0.948 0.000 6 2 no 0.011 0 0
1 92 GLU QG 96 no 100.0 100.0 0.164 0.164 0.000 2 2 no 0.011 0 0
1 94 ASP QB 42 no 100.0 96.1 0.048 0.050 0.002 6 0 no 0.108 0 0
1 95 GLU QG 41 no 75.0 100.0 0.114 0.114 0.000 6 0 no 0.012 0 0
1 96 PHE QB 30 no 100.0 92.3 0.046 0.050 0.004 8 0 no 0.199 0 0
1 97 PHE QB 29 no 41.7 100.0 0.005 0.005 0.000 8 0 no 0.003 0 0
1 98 LYS QB 80 no 83.3 99.7 0.103 0.104 0.000 2 0 no 0.063 0 0
stop_
save_
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