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 |
|
|
580286 |
2mqe   |
25030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 13.929
_Stereo_assign_list.Total_e_high_states 309.215
_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 10 VAL QG 96 no 93.3 100.0 4.457 4.459 0.002 2 0 no 0.170 0 0
1 15 PHE QB 60 no 100.0 0.0 0.000 0.036 0.036 4 4 no 0.294 0 0
1 15 PHE QD 69 no 60.0 32.6 1.311 4.017 2.706 3 2 yes 2.880 18 18
1 15 PHE QE 57 no 60.0 36.9 3.798 10.306 6.507 4 2 yes 3.191 36 36
1 17 LEU QB 12 no 100.0 96.2 1.466 1.524 0.058 14 5 no 0.468 0 0
1 17 LEU QD 31 no 96.7 97.5 3.035 3.114 0.079 8 7 no 0.302 0 0
1 18 LYS QB 104 no 93.3 88.6 0.019 0.021 0.002 1 0 no 0.360 0 0
1 19 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 27 no 100.0 96.7 4.007 4.143 0.136 9 1 no 0.493 0 0
1 22 LEU QB 10 no 100.0 84.6 1.685 1.991 0.306 16 13 no 0.419 0 0
1 22 LEU QD 1 no 100.0 98.9 40.535 40.966 0.431 51 15 no 0.396 0 0
1 23 PHE QB 54 no 66.7 99.0 0.109 0.110 0.001 4 1 no 0.164 0 0
1 23 PHE QD 41 no 100.0 0.0 0.000 0.142 0.142 6 4 no 0.419 0 0
1 23 PHE QE 56 no 0.0 0.0 0.000 0.238 0.238 4 2 no 0.566 0 4
1 26 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 2 no 100.0 99.5 29.347 29.497 0.149 39 17 no 0.384 0 0
1 32 PRO QB 52 no 90.0 22.0 0.009 0.042 0.033 4 0 no 0.227 0 0
1 34 GLY QA 17 no 100.0 87.9 0.815 0.928 0.113 12 4 no 0.384 0 0
1 35 GLN QB 64 yes 100.0 100.0 0.116 0.116 0.000 3 0 no 0.000 0 0
1 38 LEU QB 26 no 93.3 82.7 0.047 0.057 0.010 9 1 no 0.309 0 0
1 38 LEU QD 44 no 100.0 98.6 2.566 2.602 0.036 5 1 no 0.282 0 0
1 39 ASP QB 24 no 50.0 98.2 1.442 1.468 0.026 9 0 no 0.236 0 0
1 40 GLN QB 51 no 0.0 0.0 0.000 0.048 0.048 4 0 no 0.370 0 0
1 40 GLN QG 38 no 0.0 0.0 0.000 0.092 0.092 6 0 no 0.413 0 0
1 41 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 LEU QD 3 no 100.0 99.1 18.579 18.749 0.169 30 13 no 0.479 0 0
1 42 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TYR QD 37 no 3.3 0.0 0.000 0.022 0.022 6 0 no 0.320 0 0
1 42 TYR QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.099 0 0
1 45 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QD 4 no 100.0 99.4 13.526 13.609 0.083 26 7 no 0.422 0 0
1 47 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 39 no 100.0 90.6 0.233 0.257 0.024 6 1 no 0.293 0 0
1 48 LEU QD 6 no 100.0 99.8 29.290 29.354 0.064 19 4 no 0.462 0 0
1 49 ASP QB 36 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.331 0 0
1 50 PRO QB 89 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.134 0 0
1 50 PRO QD 66 no 100.0 94.6 1.402 1.482 0.080 3 1 no 0.409 0 0
1 53 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 SER QB 55 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.090 0 0
1 55 VAL QG 11 no 100.0 99.8 17.172 17.207 0.036 14 4 no 0.296 0 0
1 57 VAL QG 15 no 100.0 98.8 9.934 10.051 0.117 12 3 no 0.473 0 0
1 58 LEU QB 20 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.002 0 0
1 58 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 TYR QD 19 no 100.0 82.8 1.423 1.719 0.295 11 0 no 0.558 0 2
1 60 TYR QE 16 no 100.0 99.3 18.012 18.142 0.130 12 4 no 0.409 0 0
1 65 GLY QA 87 no 100.0 92.5 0.436 0.471 0.035 2 0 no 0.249 0 0
1 67 ASP QB 50 no 0.0 0.0 0.000 0.030 0.030 4 0 no 0.236 0 0
1 69 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 69 TYR QD 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 TYR QE 99 no 100.0 0.0 0.000 0.031 0.031 2 2 no 0.255 0 0
1 73 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 LEU QD 9 no 100.0 99.6 8.108 8.143 0.035 16 8 no 0.270 0 0
1 74 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 75 GLU QB 63 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.170 0 0
1 76 ARG QB 42 no 96.7 41.1 0.048 0.116 0.069 5 0 no 0.407 0 0
1 76 ARG QD 84 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.288 0 0
1 77 ARG QG 83 no 0.0 0.0 0.000 0.056 0.056 2 0 no 0.289 0 0
1 81 VAL QG 5 no 100.0 99.1 18.677 18.854 0.177 20 6 no 0.404 0 0
1 82 VAL QG 18 no 100.0 100.0 1.807 1.807 0.000 11 0 no 0.053 0 0
1 83 ASP QB 49 no 90.0 84.7 0.184 0.217 0.033 4 0 no 0.490 0 0
1 84 TYR QB 30 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 84 TYR QD 33 no 100.0 93.1 1.251 1.344 0.093 7 2 no 0.442 0 0
1 84 TYR QE 68 no 86.7 89.3 0.275 0.308 0.033 3 2 no 0.264 0 0
1 85 LEU QB 23 yes 100.0 92.8 0.323 0.348 0.025 9 0 no 0.285 0 0
1 85 LEU QD 7 no 100.0 98.0 23.729 24.220 0.491 18 4 no 0.508 0 1
1 87 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 91 PRO QB 32 no 90.0 51.6 0.032 0.061 0.030 7 0 no 0.545 0 1
1 94 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QB 29 no 10.0 22.2 0.021 0.094 0.073 8 0 no 0.402 0 0
1 98 ARG QD 48 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.360 0 0
1 98 ARG QG 79 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.126 0 0
1 100 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.182 0 0
1 103 SER QB 98 no 100.0 0.0 0.000 0.020 0.020 2 2 no 0.322 0 0
1 106 VAL QG 8 no 100.0 99.6 13.872 13.923 0.051 17 2 no 0.490 0 0
1 109 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 CYS QB 97 no 96.7 97.5 0.248 0.254 0.006 2 2 no 0.163 0 0
1 114 VAL QG 34 no 100.0 99.9 8.892 8.898 0.006 7 3 no 0.163 0 0
1 115 LYS QG 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 116 GLN QB 25 no 46.7 74.9 0.066 0.088 0.022 9 1 no 0.249 0 0
1 117 ARG QB 62 no 93.3 77.2 0.045 0.058 0.013 3 0 no 0.289 0 0
1 117 ARG QD 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0
1 120 LEU QD 14 no 96.7 98.4 4.506 4.579 0.073 12 1 no 0.399 0 0
1 121 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 ASP QB 22 no 56.7 30.4 0.042 0.138 0.096 10 0 no 0.445 0 0
1 123 CYS QB 13 no 73.3 18.9 0.012 0.066 0.053 12 0 no 0.339 0 0
1 124 LEU QB 35 no 13.3 31.6 0.003 0.009 0.006 6 0 no 0.196 0 0
1 124 LEU QD 43 no 100.0 99.6 4.185 4.200 0.015 5 1 no 0.363 0 0
1 126 PRO QB 67 no 13.3 74.0 0.033 0.044 0.012 3 2 no 0.291 0 0
1 126 PRO QD 21 no 20.0 69.7 0.017 0.025 0.007 10 0 no 0.319 0 0
1 128 ARG QB 72 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.180 0 0
1 129 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QG 47 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.289 0 0
1 130 VAL QG 61 no 90.0 99.9 2.358 2.361 0.003 3 0 no 0.173 0 0
1 131 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 ILE QG 45 no 50.0 71.2 0.144 0.202 0.058 5 3 no 0.418 0 0
1 134 VAL QG 65 no 100.0 100.0 1.537 1.537 0.000 3 1 no 0.000 0 0
1 135 LYS QB 28 no 83.3 82.6 0.076 0.092 0.016 9 2 no 0.379 0 0
1 139 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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