NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451111 |
2rnr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rnr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.070
_Stereo_assign_list.Total_e_high_states 75.963
_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 31 no 100.0 91.1 1.001 1.098 0.097 20 0 no 0.467 0 0
1 15 VAL QG 7 no 100.0 100.0 2.677 2.678 0.000 51 4 no 0.086 0 0
1 18 ASP QB 77 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.012 0 0
1 21 VAL QG 6 no 100.0 98.7 2.636 2.671 0.035 52 12 no 0.268 0 0
1 22 MET QB 63 no 100.0 100.0 0.591 0.591 0.000 11 0 no 0.000 0 0
1 23 VAL QG 5 no 100.0 98.8 2.378 2.406 0.028 56 10 no 0.267 0 0
1 28 PHE QB 22 no 100.0 99.5 1.744 1.752 0.009 26 9 no 0.170 0 0
1 29 SER QB 39 no 100.0 97.0 0.594 0.613 0.018 19 8 no 0.181 0 0
1 30 TYR QB 40 no 100.0 96.9 0.100 0.103 0.003 18 2 no 0.178 0 0
1 32 GLU QB 24 no 100.0 90.4 0.379 0.419 0.040 24 8 no 0.249 0 0
1 33 VAL QG 1 no 100.0 83.1 0.128 0.154 0.026 76 17 no 0.257 0 0
1 34 SER QB 43 no 100.0 100.0 0.857 0.857 0.000 17 2 no 0.013 0 0
1 35 GLN QB 60 no 100.0 99.8 0.878 0.880 0.002 12 1 no 0.088 0 0
1 38 GLU QB 73 no 100.0 99.9 0.877 0.877 0.001 7 1 no 0.040 0 0
1 39 LEU QB 38 no 100.0 100.0 0.552 0.552 0.000 19 6 no 0.018 0 0
1 39 LEU QD 8 no 100.0 99.9 0.505 0.506 0.001 49 10 no 0.063 0 0
1 40 VAL QG 13 no 100.0 100.0 0.857 0.857 0.000 37 4 no 0.000 0 0
1 42 GLN QB 65 no 100.0 100.0 0.733 0.733 0.000 11 2 no 0.000 0 0
1 46 GLU QB 74 no 100.0 100.0 0.586 0.586 0.000 6 0 no 0.000 0 0
1 47 GLU QB 70 no 100.0 96.8 0.474 0.490 0.016 10 0 no 0.151 0 0
1 48 LYS QB 59 no 100.0 96.8 0.281 0.291 0.009 13 0 no 0.291 0 0
1 54 MET QB 36 no 100.0 99.9 2.056 2.058 0.003 19 2 no 0.089 0 0
1 58 MET QB 69 no 100.0 99.9 0.602 0.602 0.000 10 0 no 0.068 0 0
1 59 PHE QB 55 no 100.0 99.2 3.503 3.531 0.028 14 3 no 0.230 0 0
1 62 LEU QB 58 no 100.0 99.8 1.164 1.166 0.002 13 0 no 0.128 0 0
1 62 LEU QD 52 no 50.0 100.0 0.023 0.023 0.000 15 3 no 0.000 0 0
2 10 VAL QG 11 no 100.0 97.7 0.826 0.846 0.020 40 6 no 0.310 0 0
2 11 LEU QB 76 no 100.0 100.0 0.509 0.509 0.000 4 0 no 0.000 0 0
2 11 LEU QD 34 no 40.0 27.1 0.022 0.083 0.060 19 1 no 0.454 0 0
2 12 LEU QB 72 no 100.0 88.8 0.080 0.091 0.010 8 0 no 0.137 0 0
2 12 LEU QD 26 no 35.0 37.2 0.001 0.002 0.001 23 5 no 0.118 0 0
2 14 VAL QG 12 no 70.0 14.9 0.004 0.026 0.023 40 13 no 0.336 0 0
2 15 LYS QB 68 no 100.0 99.7 0.808 0.810 0.002 10 0 no 0.169 0 0
2 16 LYS QB 48 no 100.0 92.0 1.314 1.428 0.114 16 2 no 0.474 0 0
2 17 VAL QG 3 no 100.0 94.9 3.154 3.324 0.169 65 21 no 0.505 0 1
2 18 ARG QB 44 no 100.0 99.9 0.855 0.856 0.001 17 3 no 0.067 0 0
2 23 ASP QB 67 no 95.0 96.2 0.252 0.262 0.010 10 0 no 0.201 0 0
2 26 LEU QB 37 no 100.0 31.5 0.074 0.236 0.161 19 6 no 0.505 0 1
2 26 LEU QD 2 no 100.0 98.6 1.257 1.275 0.018 69 25 no 0.277 0 0
2 27 TYR QB 29 no 100.0 86.1 0.476 0.553 0.077 21 4 no 0.410 0 0
2 28 LEU QB 75 no 100.0 100.0 0.754 0.754 0.000 4 0 no 0.000 0 0
2 28 LEU QD 15 no 100.0 91.1 0.973 1.068 0.095 36 9 no 0.462 0 0
2 29 MET QB 51 no 100.0 99.9 0.489 0.490 0.000 15 2 no 0.074 0 0
2 35 TRP QB 18 no 100.0 97.7 0.398 0.408 0.009 32 4 no 0.136 0 0
2 43 PHE QB 46 no 100.0 99.6 0.572 0.574 0.002 16 0 no 0.147 0 0
2 47 HIS QB 53 no 100.0 99.7 0.954 0.956 0.003 15 6 no 0.179 0 0
2 48 MET QB 57 no 100.0 97.8 1.231 1.259 0.028 13 0 no 0.259 0 0
2 49 TYR QB 23 no 100.0 99.9 1.501 1.502 0.001 24 5 no 0.116 0 0
2 53 LYS QB 45 no 100.0 100.0 0.145 0.145 0.000 16 0 no 0.021 0 0
2 67 LEU QB 49 no 100.0 90.8 0.103 0.113 0.010 15 1 no 0.231 0 0
2 67 LEU QD 10 no 100.0 87.1 1.836 2.107 0.271 40 5 yes 0.637 0 13
2 68 GLN QB 62 no 60.0 12.8 0.037 0.288 0.251 11 0 no 0.661 0 8
2 69 LEU QB 47 no 100.0 100.0 0.610 0.610 0.000 16 2 no 0.000 0 0
2 69 LEU QD 20 no 100.0 100.0 3.038 3.038 0.000 31 5 no 0.008 0 0
2 70 VAL QG 9 no 100.0 100.0 0.237 0.237 0.000 41 1 no 0.000 0 0
2 71 LEU QB 30 no 100.0 99.3 1.907 1.920 0.013 20 0 no 0.167 0 0
2 71 LEU QD 4 no 100.0 0.4 0.000 0.074 0.074 58 9 no 0.312 0 0
2 78 ASN QB 61 no 100.0 99.9 0.772 0.772 0.001 11 0 no 0.057 0 0
2 79 PHE QB 33 no 100.0 100.0 0.696 0.696 0.000 20 8 no 0.000 0 0
2 80 HIS QB 56 no 100.0 99.6 0.237 0.238 0.001 14 5 no 0.100 0 0
2 81 PHE QB 25 no 100.0 100.0 0.645 0.645 0.000 23 5 no 0.076 0 0
2 82 SER QB 66 no 100.0 100.0 0.883 0.883 0.000 10 0 no 0.012 0 0
2 88 VAL QG 19 no 100.0 95.5 0.194 0.203 0.009 31 2 no 0.168 0 0
2 90 GLU QB 41 no 100.0 99.8 2.250 2.254 0.004 18 3 no 0.128 0 0
2 92 ASP QB 54 no 100.0 88.3 0.479 0.542 0.063 14 2 no 0.348 0 0
2 94 VAL QG 17 no 100.0 92.3 0.007 0.008 0.001 33 9 no 0.143 0 0
2 95 LYS QB 50 no 100.0 89.6 0.118 0.132 0.014 15 2 no 0.144 0 0
2 96 ASP QB 42 no 100.0 97.2 1.209 1.243 0.034 17 1 no 0.231 0 0
2 98 LEU QB 64 no 100.0 90.7 0.378 0.417 0.039 11 1 no 0.239 0 0
2 98 LEU QD 21 no 100.0 100.0 1.716 1.716 0.000 29 7 no 0.073 0 0
2 99 GLN QB 27 no 100.0 98.3 4.122 4.195 0.073 21 2 no 0.328 0 0
2 100 GLN QB 32 no 100.0 98.0 0.528 0.538 0.011 20 6 no 0.213 0 0
2 101 LEU QB 35 no 100.0 99.2 2.097 2.113 0.016 19 2 no 0.218 0 0
2 101 LEU QD 16 no 60.0 19.7 0.012 0.063 0.050 33 7 no 0.454 0 0
2 102 LEU QB 71 no 100.0 100.0 0.455 0.455 0.000 9 0 no 0.049 0 0
2 102 LEU QD 14 no 100.0 99.8 5.621 5.633 0.012 36 4 no 0.188 0 0
2 105 PHE QB 28 no 100.0 100.0 0.880 0.880 0.000 21 4 no 0.000 0 0
stop_
save_
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