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 |
|
|
411759 |
2avg   |
6015 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2avg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 8.2
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 9.745
_Stereo_assign_list.Total_e_high_states 39.537
_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 11 ASP QB 81 no 48.3 3.5 0.009 0.249 0.240 2 0 no 0.836 0 11
1 12 ASP QB 80 no 72.4 40.2 0.069 0.172 0.103 2 0 no 0.426 0 0
1 16 LEU QB 11 no 31.0 99.9 0.002 0.002 0.000 7 3 no 0.009 0 0
1 16 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 17 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 MET QB 48 no 93.1 69.7 0.061 0.088 0.027 4 0 no 0.263 0 0
1 20 ARG QB 78 no 75.9 74.7 0.004 0.005 0.001 2 0 no 0.160 0 0
1 22 GLN QB 77 no 86.2 79.3 0.084 0.106 0.022 2 0 no 0.193 0 0
1 23 ASP QB 47 no 58.6 7.2 0.009 0.131 0.121 4 0 no 0.421 0 0
1 24 GLY QA 46 no 100.0 83.8 0.029 0.034 0.006 4 0 no 0.253 0 0
1 26 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 VAL QG 76 no 17.2 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 45 no 100.0 39.7 0.051 0.128 0.077 4 0 no 0.396 0 0
1 31 SER QB 9 no 89.7 34.5 0.145 0.419 0.274 7 0 no 0.648 0 2
1 34 PHE QB 44 no 69.0 35.5 0.021 0.060 0.038 4 0 no 0.304 0 0
1 35 SER QB 43 no 89.7 53.6 0.107 0.199 0.093 4 0 no 0.375 0 0
1 38 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 42 no 96.6 89.3 0.052 0.058 0.006 4 0 no 0.388 0 0
1 46 PRO QB 12 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 46 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 46 PRO QG 8 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 47 PRO QB 73 no 58.6 29.3 0.025 0.087 0.061 2 0 no 0.562 0 2
1 48 VAL QG 51 no 3.4 57.8 0.024 0.041 0.017 4 2 no 0.508 0 1
1 49 VAL QG 2 no 100.0 99.9 1.400 1.402 0.002 11 4 no 0.148 0 0
1 50 LYS QB 41 no 100.0 56.5 0.184 0.325 0.142 4 0 no 0.322 0 0
1 51 TRP QB 40 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.069 0 0
1 52 PHE QB 57 no 96.6 88.3 0.240 0.272 0.032 3 0 no 0.611 0 1
1 53 LYS QB 56 no 41.4 62.6 0.062 0.099 0.037 3 0 no 0.391 0 0
1 53 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 39 no 75.9 44.3 0.083 0.187 0.104 4 0 no 0.825 0 3
1 56 TRP QB 38 no 89.7 1.9 0.014 0.709 0.695 4 0 yes 0.884 0 27
1 57 VAL QG 16 no 55.2 97.3 0.047 0.048 0.001 5 0 no 0.141 0 0
1 58 ASP QB 37 no 62.1 3.9 0.006 0.147 0.142 4 0 no 0.493 0 0
1 59 LEU QB 36 no 100.0 99.3 0.025 0.025 0.000 4 0 no 0.215 0 0
1 59 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 69 no 96.6 42.9 0.010 0.023 0.013 2 0 no 0.413 0 0
1 61 SER QB 35 no 65.5 40.5 0.044 0.109 0.065 4 0 no 0.379 0 0
1 62 LYS QB 55 no 48.3 25.2 0.035 0.138 0.103 3 0 no 0.387 0 0
1 63 VAL QG 13 no 96.6 100.0 0.021 0.021 0.000 6 0 no 0.000 0 0
1 64 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 HIS QB 34 no 55.2 4.2 0.003 0.071 0.068 4 0 no 0.386 0 0
1 67 LEU QB 67 no 100.0 71.9 0.059 0.083 0.023 2 0 no 0.598 0 5
1 68 GLN QE 84 no 89.7 95.6 2.462 2.574 0.113 1 0 yes 1.215 1 3
1 68 GLN QG 66 no 89.7 31.9 0.060 0.188 0.128 2 0 no 0.492 0 0
1 69 LEU QD 33 no 100.0 100.0 0.590 0.590 0.000 4 0 no 0.000 0 0
1 70 HIS QB 32 no 100.0 43.2 0.061 0.140 0.080 4 0 no 0.388 0 0
1 71 ASP QB 31 no 96.6 8.8 0.067 0.755 0.688 4 0 yes 0.917 0 22
1 72 SER QB 30 no 100.0 49.8 0.047 0.095 0.048 4 0 no 0.923 0 1
1 73 TYR QB 54 no 96.6 61.3 0.243 0.396 0.153 3 0 no 0.645 0 1
1 74 ASP QB 29 no 69.0 21.0 0.089 0.424 0.335 4 0 yes 0.858 0 22
1 78 LYS QB 53 no 96.6 89.0 0.408 0.458 0.050 3 0 no 0.487 0 0
1 80 TYR QB 28 no 100.0 50.9 0.116 0.228 0.112 4 0 no 0.459 0 0
1 81 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 83 no 100.0 79.7 11.875 14.907 3.033 1 0 yes 2.062 29 29
1 82 PHE QB 27 no 100.0 33.9 0.069 0.204 0.135 4 0 no 0.410 0 0
1 83 GLU QB 26 no 51.7 0.4 0.000 0.082 0.082 4 0 no 0.365 0 0
1 84 LEU QB 1 no 100.0 95.4 4.266 4.470 0.204 12 2 no 0.474 0 0
1 86 ILE QG 17 no 100.0 96.6 1.913 1.981 0.068 5 2 no 0.403 0 0
1 88 ASP QB 15 no 65.5 23.2 0.258 1.116 0.857 5 0 yes 1.364 13 33
1 93 PHE QB 10 no 86.2 54.1 0.038 0.070 0.032 7 3 no 0.311 0 0
1 95 GLY QA 25 no 75.9 5.6 0.002 0.040 0.038 4 0 no 0.309 0 0
1 96 GLY QA 14 yes 100.0 95.3 0.638 0.669 0.032 5 0 no 0.248 0 0
1 97 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 CYS QB 24 yes 100.0 91.2 0.151 0.165 0.015 4 0 no 0.203 0 0
1 100 GLU QB 63 no 100.0 58.0 0.001 0.001 0.001 2 0 no 0.102 0 0
1 101 VAL QG 4 no 89.7 99.2 2.263 2.280 0.017 11 10 no 0.508 0 1
1 104 LYS QB 23 no 100.0 86.9 0.056 0.064 0.008 4 0 no 0.265 0 0
1 105 ASP QB 22 no 100.0 71.2 0.205 0.288 0.083 4 0 no 0.398 0 0
1 106 LYS QB 5 yes 100.0 49.7 0.452 0.910 0.458 9 3 yes 0.821 0 23
1 107 PHE QB 21 no 96.6 4.2 0.003 0.067 0.064 4 0 no 0.347 0 0
1 108 ASP QB 20 no 86.2 22.0 0.002 0.007 0.006 4 0 no 0.169 0 0
1 109 CYS QB 19 no 58.6 16.3 0.002 0.010 0.008 4 0 no 0.131 0 0
1 110 SER QB 52 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.008 0 0
1 111 ASN QB 50 no 58.6 26.1 0.009 0.034 0.025 4 2 no 0.234 0 0
1 111 ASN QD 82 no 100.0 100.0 0.031 0.031 0.000 2 2 no 0.234 0 0
1 112 PHE QB 62 no 100.0 97.7 0.054 0.055 0.001 2 0 no 0.324 0 0
1 113 ASN QB 7 no 69.0 16.5 0.052 0.314 0.262 8 4 no 0.479 0 0
1 113 ASN QD 18 no 100.0 79.8 0.379 0.475 0.096 5 4 no 0.479 0 0
1 114 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 85 no 6.9 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 116 VAL QG 49 no 27.6 100.0 0.008 0.008 0.000 4 2 no 0.000 0 0
1 118 GLU QB 60 no 3.4 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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