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 |
|
|
576047 |
2m6m   |
19146 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 11.127
_Stereo_assign_list.Total_e_high_states 130.795
_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 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 7 ASP QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 11 PHE QB 67 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.145 0 0
1 14 ASP QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 16 PRO QB 65 yes 94.7 89.0 0.386 0.434 0.048 4 0 no 0.465 0 0
1 16 PRO QD 32 no 52.6 84.6 0.057 0.067 0.010 10 0 no 0.735 0 1
1 16 PRO QG 72 no 5.3 66.9 0.067 0.101 0.033 3 0 yes 1.364 1 1
1 18 GLY QA 64 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
1 21 CYS QB 6 no 89.5 80.8 0.117 0.145 0.028 21 3 no 0.261 0 0
1 22 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 14 no 73.7 60.1 1.224 2.035 0.811 17 1 yes 1.244 9 16
1 22 ARG QG 51 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.147 0 0
1 23 ILE QG 27 no 94.7 87.3 2.124 2.433 0.309 12 4 no 0.091 0 0
1 24 CYS QB 31 no 89.5 0.0 0.000 0.010 0.010 10 0 no 0.153 0 0
1 25 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 25 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 26 GLY QA 36 no 100.0 97.8 0.808 0.826 0.018 9 3 no 0.346 0 0
1 27 GLU QB 26 no 100.0 97.7 1.437 1.470 0.033 12 4 no 0.350 0 0
1 27 GLU QG 40 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.279 0 0
1 32 ASN QB 22 no 89.5 92.9 2.349 2.527 0.178 13 7 no 0.998 0 2
1 32 ASN QD 9 no 94.7 75.0 0.221 0.295 0.074 20 8 no 0.591 0 1
1 33 PRO QB 84 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.534 0 1
1 33 PRO QD 35 no 47.4 51.1 0.031 0.061 0.030 10 3 no 0.398 0 0
1 33 PRO QG 71 no 57.9 71.7 0.574 0.801 0.227 3 0 yes 1.425 8 13
1 34 LEU QB 20 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.172 0 0
1 34 LEU QD 1 no 100.0 99.7 24.168 24.233 0.066 44 9 no 0.472 0 0
1 35 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 36 HIS QB 34 no 89.5 92.7 2.829 3.051 0.222 10 3 no 0.999 0 5
1 37 PRO QB 19 no 100.0 100.0 0.109 0.109 0.000 14 4 no 0.000 0 0
1 37 PRO QD 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.075 0 0
1 37 PRO QG 43 no 100.0 100.0 0.366 0.366 0.000 8 3 no 0.000 0 0
1 38 CYS QB 5 no 68.4 63.9 4.941 7.733 2.792 22 8 yes 1.855 56 88
1 39 LYS QB 21 no 94.7 87.3 4.649 5.325 0.677 13 5 no 0.113 0 0
1 39 LYS QD 55 no 84.2 68.1 0.184 0.270 0.086 5 1 no 0.981 0 1
1 39 LYS QG 28 no 63.2 42.2 0.422 1.000 0.578 11 4 yes 1.871 3 8
1 41 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 42 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 61 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.186 0 0
1 45 LYS QB 30 no 100.0 99.8 3.021 3.026 0.005 10 0 no 0.149 0 0
1 45 LYS QG 46 no 100.0 99.8 1.316 1.318 0.002 7 3 no 0.162 0 0
1 47 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 47 MET QG 39 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.152 0 0
1 48 HIS QB 13 no 100.0 94.7 3.144 3.319 0.176 18 8 no 0.245 0 0
1 49 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 CYS QB 4 no 89.5 80.7 3.921 4.858 0.936 23 5 yes 1.721 5 12
1 52 LEU QB 11 no 100.0 92.6 1.595 1.723 0.128 19 6 no 0.419 0 0
1 52 LEU QD 2 no 100.0 99.9 24.251 24.266 0.015 33 13 no 0.209 0 0
1 53 LEU QB 18 no 68.4 81.4 1.207 1.483 0.276 14 4 yes 1.456 2 4
1 53 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 GLU QB 38 no 73.7 27.1 0.443 1.632 1.189 8 0 yes 1.630 10 10
1 54 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 55 TRP QB 7 no 100.0 99.7 1.626 1.632 0.006 20 5 no 0.112 0 0
1 56 VAL QG 3 no 100.0 100.0 8.200 8.204 0.003 26 3 no 0.088 0 0
1 58 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 16 no 78.9 91.4 0.306 0.334 0.029 15 3 no 0.351 0 0
1 59 LYS QG 33 no 100.0 99.6 2.097 2.107 0.009 10 1 no 0.231 0 0
1 60 ASN QB 42 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.172 0 0
1 60 ASN QD 69 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.065 0 0
1 61 ILE QG 12 no 100.0 99.7 4.494 4.507 0.012 18 6 no 0.144 0 0
1 62 ASP QB 29 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.101 0 0
1 63 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 64 SER QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 65 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 65 LYS QG 52 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.222 0 0
1 66 PRO QB 76 no 94.7 94.4 0.013 0.014 0.001 2 0 no 0.070 0 0
1 66 PRO QD 25 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.222 0 0
1 69 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 70 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 17 no 78.9 48.1 0.327 0.680 0.353 14 2 yes 1.369 4 4
1 71 LYS QD 54 no 73.7 88.2 1.397 1.584 0.187 5 1 no 0.684 0 4
1 71 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 72 CYS QB 8 no 100.0 99.6 2.821 2.833 0.012 20 7 no 0.292 0 0
1 73 ASP QB 56 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.287 0 0
1 74 ILE QG 24 no 100.0 99.7 3.375 3.383 0.008 12 1 no 0.292 0 0
1 75 CYS QB 23 no 94.7 96.3 0.674 0.700 0.026 12 1 no 0.435 0 0
1 77 TYR QB 10 no 100.0 95.5 4.679 4.899 0.220 20 14 no 0.551 0 2
1 78 PRO QB 70 yes 100.0 99.5 0.750 0.754 0.004 3 0 no 0.120 0 0
1 78 PRO QD 37 yes 94.7 57.9 0.159 0.275 0.116 9 5 yes 1.216 1 1
1 78 PRO QG 45 yes 100.0 91.2 0.434 0.476 0.042 7 3 no 0.201 0 0
1 79 ILE QG 15 no 94.7 65.2 1.889 2.896 1.006 17 7 no 0.124 0 0
1 80 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PHE QB 44 no 84.2 97.2 0.466 0.479 0.013 7 2 no 0.203 0 0
1 82 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
stop_
save_
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