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 |
|
|
610964 |
5gow   |
36013 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gow
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 1.592
_Stereo_assign_list.Total_e_high_states 69.469
_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 12 PHE QB 8 no 100.0 96.7 4.397 4.547 0.150 30 5 no 0.579 0 2
2 10 VAL QG 6 no 100.0 99.8 0.887 0.889 0.002 32 4 no 0.133 0 0
2 11 LEU QB 61 no 100.0 100.0 0.670 0.670 0.000 4 0 no 0.000 0 0
2 11 LEU QD 41 no 5.0 90.6 0.002 0.002 0.000 15 1 no 0.044 0 0
2 12 LEU QB 56 no 100.0 70.8 0.094 0.133 0.039 9 1 no 0.231 0 0
2 12 LEU QD 21 no 80.0 59.1 0.001 0.001 0.000 20 2 no 0.137 0 0
2 14 VAL QG 4 no 85.0 30.0 0.024 0.079 0.055 35 14 no 0.374 0 0
2 15 LYS QB 60 no 100.0 100.0 0.733 0.733 0.000 6 0 no 0.076 0 0
2 16 LYS QB 42 no 100.0 99.6 1.009 1.013 0.004 15 4 no 0.130 0 0
2 17 VAL QG 3 no 100.0 100.0 0.255 0.255 0.000 47 14 no 0.000 0 0
2 18 ARG QB 39 no 100.0 99.7 1.796 1.800 0.005 16 4 no 0.118 0 0
2 26 LEU QB 20 no 100.0 76.9 0.077 0.100 0.023 21 5 no 0.139 0 0
2 26 LEU QD 2 no 100.0 30.9 0.095 0.309 0.214 49 16 no 0.425 0 0
2 27 TYR QB 9 no 100.0 100.0 1.853 1.853 0.000 28 3 no 0.030 0 0
2 28 LEU QD 12 no 100.0 99.1 2.342 2.362 0.020 28 6 no 0.223 0 0
2 29 MET QB 25 no 100.0 99.7 1.773 1.778 0.005 18 1 no 0.098 0 0
2 31 GLU QB 55 no 100.0 100.0 0.783 0.783 0.000 9 0 no 0.044 0 0
2 32 ARG QB 57 no 100.0 99.9 0.286 0.286 0.000 8 0 no 0.050 0 0
2 35 TRP QB 5 no 100.0 77.8 0.794 1.021 0.227 32 4 no 0.425 0 0
2 43 PHE QB 31 no 100.0 100.0 0.641 0.641 0.000 17 2 no 0.000 0 0
2 46 SER QB 38 no 100.0 99.5 0.291 0.293 0.001 16 2 no 0.137 0 0
2 47 HIS QB 35 no 100.0 100.0 0.977 0.977 0.000 17 5 no 0.054 0 0
2 48 MET QB 50 no 100.0 100.0 0.616 0.616 0.000 12 0 no 0.000 0 0
2 49 TYR QB 24 no 100.0 94.7 0.578 0.610 0.032 20 6 no 0.349 0 0
2 51 ASP QB 46 no 100.0 89.3 0.649 0.726 0.078 13 4 no 0.271 0 0
2 53 LYS QB 29 no 100.0 100.0 1.632 1.632 0.000 17 1 no 0.021 0 0
2 54 CYS QB 53 no 100.0 97.1 0.515 0.530 0.016 11 2 no 0.166 0 0
2 55 GLN QB 45 no 100.0 99.5 3.258 3.276 0.018 13 3 no 0.151 0 0
2 56 LYS QB 27 no 100.0 99.7 1.569 1.573 0.004 18 6 no 0.129 0 0
2 58 SER QB 11 no 80.0 18.3 0.006 0.031 0.025 28 5 no 0.233 0 0
2 62 LYS QB 59 no 100.0 100.0 0.442 0.442 0.000 6 0 no 0.000 0 0
2 66 GLN QB 23 no 100.0 100.0 4.507 4.507 0.000 20 5 no 0.047 0 0
2 67 LEU QB 16 no 100.0 84.9 0.209 0.246 0.037 24 4 no 0.368 0 0
2 67 LEU QD 10 no 100.0 100.0 0.537 0.537 0.000 28 4 no 0.000 0 0
2 68 GLN QB 52 no 100.0 100.0 0.243 0.243 0.000 11 0 no 0.000 0 0
2 69 LEU QB 30 no 100.0 98.0 1.084 1.106 0.022 17 2 no 0.147 0 0
2 69 LEU QD 22 no 100.0 100.0 2.310 2.310 0.000 20 5 no 0.000 0 0
2 70 VAL QG 7 no 100.0 100.0 0.764 0.764 0.000 31 3 no 0.012 0 0
2 71 LEU QB 43 no 100.0 100.0 2.559 2.559 0.000 13 0 no 0.000 0 0
2 71 LEU QD 1 no 100.0 99.8 0.010 0.010 0.000 49 11 no 0.252 0 0
2 78 ASN QB 49 no 100.0 99.3 0.582 0.586 0.004 12 0 no 0.108 0 0
2 79 PHE QB 17 no 100.0 100.0 3.738 3.738 0.000 24 9 no 0.017 0 0
2 80 HIS QB 47 no 100.0 98.2 0.289 0.294 0.005 13 6 no 0.118 0 0
2 81 PHE QB 19 no 100.0 97.9 1.431 1.461 0.031 21 4 no 0.324 0 0
2 82 SER QB 54 no 55.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
2 83 ASN QB 18 no 100.0 100.0 3.125 3.126 0.001 23 6 no 0.084 0 0
2 88 VAL QG 26 no 100.0 99.7 0.862 0.864 0.002 18 2 no 0.114 0 0
2 90 GLU QB 33 no 100.0 87.7 0.379 0.432 0.053 17 4 no 0.387 0 0
2 91 ARG QB 37 no 100.0 95.9 0.126 0.131 0.005 16 1 no 0.102 0 0
2 92 ASP QB 44 no 100.0 86.9 0.538 0.619 0.081 13 2 no 0.319 0 0
2 94 VAL QG 14 no 100.0 56.1 0.112 0.199 0.087 26 5 no 0.396 0 0
2 95 LYS QB 40 no 100.0 99.7 1.852 1.857 0.006 15 1 no 0.092 0 0
2 96 ASP QB 36 no 100.0 83.5 0.370 0.443 0.073 16 0 no 0.289 0 0
2 98 LEU QB 48 no 100.0 100.0 4.467 4.467 0.000 12 0 no 0.000 0 0
2 98 LEU QD 34 no 100.0 100.0 0.290 0.290 0.000 17 5 no 0.000 0 0
2 100 GLN QB 51 no 100.0 89.7 0.461 0.514 0.053 12 3 no 0.256 0 0
2 101 LEU QB 28 no 100.0 86.4 0.628 0.727 0.099 17 0 no 0.345 0 0
2 101 LEU QD 13 no 100.0 95.8 1.679 1.753 0.074 26 5 no 0.380 0 0
2 102 LEU QB 58 no 100.0 99.1 0.563 0.568 0.005 6 0 no 0.167 0 0
2 102 LEU QD 15 no 100.0 99.2 4.271 4.304 0.033 25 7 no 0.257 0 0
2 105 PHE QB 32 no 100.0 100.0 0.845 0.845 0.000 17 4 no 0.059 0 0
stop_
save_
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