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 |
|
|
549104 |
2lv7   |
18557 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lv7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 22.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 9.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.130
_Stereo_assign_list.Total_e_high_states 139.743
_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 15 ILE QG 107 no 5.0 24.6 0.001 0.006 0.004 1 0 no 0.237 0 0
1 16 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 19 PRO QB 50 no 100.0 50.3 2.276 4.524 2.248 9 1 no 0.081 0 0
1 19 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 20 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QD 38 no 65.0 44.0 3.925 8.911 4.986 12 1 yes 2.427 51 59
1 22 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 24 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 26 ARG QB 94 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.176 0 0
1 26 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 27 PRO QD 32 no 85.0 99.3 0.224 0.226 0.002 14 4 no 0.176 0 0
1 27 PRO QG 96 no 85.0 60.6 0.035 0.057 0.022 3 0 no 0.468 0 0
1 28 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 29 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 30 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 31 PRO QB 63 no 100.0 100.0 0.283 0.283 0.000 7 0 no 0.000 0 0
1 31 PRO QD 31 yes 95.0 89.6 0.400 0.447 0.047 14 4 no 0.952 0 1
1 31 PRO QG 65 yes 100.0 100.0 2.231 2.231 0.000 7 2 no 0.039 0 0
1 32 GLU QB 72 yes 100.0 100.0 0.185 0.185 0.000 6 0 no 0.032 0 0
1 33 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 34 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 80 no 30.0 27.1 0.027 0.099 0.072 5 0 no 0.546 0 2
1 35 LEU QB 26 yes 100.0 100.0 0.584 0.584 0.000 15 0 no 0.016 0 0
1 35 LEU QD 8 no 0.0 0.0 0.000 0.901 0.901 22 8 no 0.093 0 0
1 38 ILE QG 25 yes 100.0 50.8 2.742 5.400 2.658 16 6 no 0.062 0 0
1 39 ARG QB 41 yes 95.0 96.0 1.428 1.487 0.060 12 5 yes 1.092 1 1
1 39 ARG QD 37 no 100.0 97.7 0.017 0.017 0.000 13 9 no 0.039 0 0
1 39 ARG QG 58 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.070 0 0
1 42 PHE QB 11 yes 100.0 55.5 5.609 10.115 4.506 20 4 no 0.000 0 0
1 43 LYS QB 16 yes 100.0 100.0 3.583 3.585 0.002 19 9 no 0.070 0 0
1 43 LYS QE 13 yes 90.0 62.5 2.893 4.630 1.737 20 7 yes 1.628 4 6
1 43 LYS QG 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 44 VAL QG 9 no 100.0 94.4 4.644 4.921 0.277 21 7 no 0.965 0 2
1 45 PHE QB 12 yes 100.0 90.7 1.044 1.151 0.107 20 5 no 0.078 0 0
1 46 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ARG QB 46 no 100.0 100.0 0.065 0.065 0.000 10 0 no 0.269 0 0
1 47 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QG 35 yes 100.0 99.7 0.368 0.370 0.001 13 0 no 0.070 0 0
1 48 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.035 0 0
1 51 GLY QA 86 no 100.0 100.0 0.296 0.296 0.000 4 0 no 0.000 0 0
1 52 PHE QB 24 yes 100.0 100.0 3.535 3.535 0.000 16 5 no 0.035 0 0
1 53 ILE QG 6 yes 100.0 98.9 5.379 5.441 0.062 23 3 no 0.049 0 0
1 54 SER QB 29 no 50.0 28.9 0.074 0.258 0.183 15 7 no 0.302 0 0
1 55 LYS QB 7 yes 100.0 99.1 3.288 3.317 0.029 22 5 no 0.000 0 0
1 55 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 LYS QG 5 yes 100.0 100.0 0.869 0.870 0.000 23 0 no 0.055 0 0
1 56 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 57 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QB 3 no 100.0 100.0 1.369 1.369 0.000 25 8 no 0.019 0 0
1 58 LEU QD 2 no 45.0 0.6 0.056 9.532 9.477 34 13 yes 2.355 56 91
1 59 GLY QA 34 no 100.0 60.4 4.509 7.465 2.956 14 6 no 0.014 0 0
1 62 MET QB 36 yes 100.0 100.0 4.045 4.045 0.000 13 5 no 0.022 0 0
1 62 MET QG 10 no 100.0 62.9 1.908 3.033 1.125 21 9 no 0.019 0 0
1 63 ARG QB 79 no 100.0 100.0 0.236 0.236 0.000 5 0 no 0.000 0 0
1 63 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 23 no 30.0 59.3 0.027 0.045 0.018 16 4 no 0.633 0 2
1 64 SER QB 27 no 100.0 89.2 0.359 0.402 0.043 15 5 no 0.531 0 2
1 65 LEU QB 22 yes 100.0 100.0 0.263 0.263 0.000 17 7 no 0.000 0 0
1 65 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 GLY QA 64 yes 100.0 100.0 0.873 0.873 0.000 7 1 no 0.000 0 0
1 67 TYR QB 40 no 100.0 100.0 1.727 1.727 0.000 12 3 no 0.000 0 0
1 69 PRO QD 81 yes 100.0 100.0 0.703 0.703 0.000 5 1 no 0.000 0 0
1 70 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 70 ASN QD 33 no 65.0 74.0 0.258 0.348 0.090 14 6 no 0.780 0 2
1 71 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 VAL QG 75 no 65.0 25.5 0.076 0.298 0.222 6 1 yes 1.187 3 5
1 73 GLU QB 42 no 100.0 100.0 0.069 0.069 0.000 11 0 no 0.658 0 2
1 73 GLU QG 14 no 100.0 100.0 1.629 1.629 0.000 19 5 no 0.036 0 0
1 74 LEU QB 20 yes 100.0 100.0 0.270 0.270 0.000 17 3 no 0.012 0 0
1 74 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 24 10 no 0.080 0 0
1 75 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 76 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.021 0 0
1 77 ILE QG 84 no 20.0 100.0 0.031 0.031 0.000 4 0 no 0.000 0 0
1 78 ILE QG 18 yes 100.0 100.0 1.881 1.881 0.000 18 3 no 0.023 0 0
1 79 GLN QB 19 no 85.0 96.0 0.513 0.534 0.022 17 2 no 0.355 0 0
1 79 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 81 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 49 no 50.0 55.0 2.497 4.541 2.044 9 0 yes 1.686 17 28
1 82 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 MET QB 62 yes 100.0 100.0 0.315 0.315 0.000 7 0 no 0.017 0 0
1 83 MET QG 44 no 45.0 58.3 0.756 1.297 0.541 10 0 yes 1.304 3 14
1 84 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLY QA 61 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.083 0 0
1 86 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 GLY QA 43 no 100.0 84.9 0.461 0.543 0.082 11 2 no 0.022 0 0
1 88 GLN QB 21 no 100.0 100.0 4.010 4.010 0.000 17 4 no 0.036 0 0
1 88 GLN QG 28 no 95.0 88.3 3.896 4.411 0.516 15 6 yes 1.616 4 6
1 89 VAL QG 17 no 100.0 100.0 4.590 4.590 0.000 18 0 no 0.000 0 0
1 91 PHE QB 66 no 90.0 99.9 0.244 0.244 0.000 6 0 no 0.069 0 0
1 92 GLU QB 53 yes 100.0 20.7 0.457 2.203 1.746 8 2 no 0.000 0 0
1 92 GLU QG 39 no 100.0 87.9 2.295 2.610 0.315 12 2 no 0.008 0 0
1 94 PHE QB 52 yes 100.0 100.0 0.327 0.327 0.000 8 2 no 0.000 0 0
1 95 VAL QG 1 no 50.0 23.8 3.554 14.917 11.362 43 12 yes 2.546 107 143
1 97 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 LEU QD 15 no 55.0 37.9 0.402 1.060 0.658 19 6 yes 1.377 5 10
1 99 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
stop_
save_
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