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 |
|
|
622337 |
5vso   |
30293 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vso
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.821
_Stereo_assign_list.Total_e_high_states 113.968
_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 9 GLU QB 75 no 20.0 60.9 0.000 0.000 0.000 2 0 no 0.044 0 0
1 9 GLU QG 74 no 70.0 92.2 0.256 0.278 0.022 2 0 no 0.526 0 1
1 11 LYS QB 24 no 100.0 98.8 1.934 1.958 0.024 14 2 no 0.322 0 0
1 11 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QE 65 no 20.0 99.7 0.042 0.042 0.000 4 3 no 0.051 0 0
1 11 LYS QG 41 no 80.0 93.4 0.661 0.708 0.047 9 1 no 0.539 0 1
1 12 PHE QB 8 no 100.0 100.0 0.044 0.044 0.000 19 4 no 0.000 0 0
1 13 TYR QB 18 no 15.0 13.8 0.001 0.008 0.007 16 4 no 0.362 0 0
1 14 ASP QB 37 no 100.0 97.1 1.768 1.820 0.052 10 1 no 0.327 0 0
1 15 ILE QG 47 no 100.0 100.0 0.633 0.633 0.000 7 0 no 0.000 0 0
1 16 LEU QB 22 no 100.0 99.7 0.262 0.263 0.001 15 6 no 0.059 0 0
1 16 LEU QD 2 no 100.0 100.0 0.558 0.558 0.000 35 10 no 0.012 0 0
1 18 VAL QG 3 no 100.0 100.0 2.120 2.120 0.000 31 11 no 0.000 0 0
1 19 PRO QB 14 no 100.0 99.8 3.705 3.714 0.009 17 4 no 0.127 0 0
1 19 PRO QD 10 no 100.0 99.0 0.557 0.563 0.006 19 10 no 0.132 0 0
1 19 PRO QG 9 no 100.0 96.8 0.939 0.971 0.032 19 6 no 0.346 0 0
1 20 VAL QG 25 no 80.0 94.7 0.119 0.125 0.007 14 3 no 0.362 0 0
1 24 ASP QB 33 no 100.0 98.9 2.511 2.538 0.028 11 0 no 0.484 0 0
1 25 VAL QG 13 no 35.0 100.0 0.056 0.056 0.000 17 2 no 0.000 0 0
1 26 GLU QB 28 no 100.0 99.6 1.299 1.304 0.005 13 5 no 0.132 0 0
1 26 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 27 ILE QG 71 no 100.0 100.0 2.005 2.005 0.000 3 0 no 0.000 0 0
1 29 LYS QG 7 no 100.0 98.8 2.531 2.560 0.030 19 1 no 0.263 0 0
1 31 TYR QB 5 no 100.0 99.4 1.671 1.681 0.010 22 2 no 0.192 0 0
1 32 ARG QG 52 no 80.0 98.4 0.043 0.044 0.001 6 0 no 0.366 0 0
1 33 LYS QG 21 no 100.0 99.5 7.742 7.782 0.040 15 3 no 0.321 0 0
1 34 CYS QB 29 no 50.0 76.2 0.001 0.002 0.000 12 0 no 0.072 0 0
1 36 LEU QB 27 no 60.0 1.5 0.000 0.016 0.016 13 2 no 0.121 0 0
1 36 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 37 LYS QB 11 no 100.0 99.8 8.068 8.082 0.014 18 5 no 0.147 0 0
1 37 LYS QD 35 no 90.0 14.5 0.004 0.026 0.022 11 5 no 0.175 0 0
1 37 LYS QG 12 no 100.0 97.7 1.716 1.756 0.040 18 8 no 0.321 0 0
1 38 TYR QB 26 no 90.0 60.7 0.022 0.036 0.014 13 2 no 0.234 0 0
1 39 HIS QB 20 no 100.0 99.7 3.523 3.535 0.012 15 0 no 0.141 0 0
1 40 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 PRO QD 36 no 100.0 99.9 0.286 0.286 0.000 11 6 no 0.043 0 0
1 40 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 42 LYS QB 51 no 100.0 99.4 2.508 2.523 0.015 7 1 no 0.177 0 0
1 42 LYS QG 50 no 45.0 92.7 0.065 0.070 0.005 7 1 no 0.146 0 0
1 43 ASN QB 6 no 100.0 98.8 3.781 3.828 0.048 20 4 no 0.323 0 0
1 43 ASN QD 64 no 35.0 100.0 0.016 0.016 0.000 4 3 no 0.000 0 0
1 44 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 44 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 45 SER QB 16 no 100.0 85.0 1.232 1.451 0.218 16 1 no 0.561 0 9
1 46 GLU QG 63 no 15.0 34.8 0.002 0.006 0.004 4 0 no 0.173 0 0
1 47 GLU QB 30 no 100.0 97.5 1.594 1.634 0.040 12 1 no 0.236 0 0
1 50 GLU QG 70 no 100.0 98.1 7.239 7.382 0.143 3 0 no 0.418 0 0
1 51 LYS QB 48 no 15.0 8.7 0.002 0.018 0.016 7 1 no 0.342 0 0
1 51 LYS QD 31 no 100.0 99.1 1.925 1.943 0.017 12 3 no 0.196 0 0
1 51 LYS QE 43 no 100.0 96.7 1.715 1.773 0.058 9 4 no 0.329 0 0
1 52 PHE QB 15 no 100.0 98.9 2.737 2.767 0.030 16 1 no 0.234 0 0
1 53 LYS QG 32 no 95.0 99.6 2.153 2.161 0.008 11 0 no 0.393 0 0
1 54 GLU QG 46 no 30.0 79.8 0.142 0.178 0.036 7 0 no 0.302 0 0
1 56 SER QB 56 no 95.0 96.8 1.050 1.086 0.035 5 0 no 0.257 0 0
1 59 TYR QB 4 no 100.0 98.9 2.079 2.101 0.022 25 3 no 0.178 0 0
1 60 GLU QG 45 no 100.0 98.7 1.850 1.875 0.024 7 0 no 0.259 0 0
1 62 LEU QB 40 no 100.0 97.1 3.112 3.204 0.092 9 1 no 0.339 0 0
1 62 LEU QD 1 no 100.0 100.0 6.537 6.537 0.000 37 11 no 0.000 0 0
1 63 SER QB 19 no 100.0 81.5 0.080 0.098 0.018 15 0 no 0.173 0 0
1 64 ASP QB 17 no 95.0 99.8 3.098 3.105 0.007 16 4 no 0.267 0 0
1 65 PRO QB 53 no 100.0 100.0 0.174 0.174 0.000 6 3 no 0.000 0 0
1 65 PRO QD 39 no 95.0 55.8 0.149 0.268 0.118 10 6 no 0.440 0 0
1 65 PRO QG 44 no 100.0 97.0 3.477 3.584 0.107 8 5 no 0.320 0 0
1 66 GLU QG 72 no 95.0 99.5 2.347 2.358 0.012 3 1 no 0.262 0 0
1 67 LYS QB 38 no 100.0 97.8 7.281 7.447 0.165 10 2 no 0.440 0 0
1 67 LYS QG 34 no 95.0 100.0 0.033 0.033 0.000 11 1 no 0.013 0 0
1 68 ARG QB 23 no 100.0 99.4 4.446 4.473 0.027 14 1 no 0.238 0 0
1 68 ARG QD 69 no 95.0 85.1 0.001 0.001 0.000 3 0 no 0.086 0 0
1 68 ARG QG 57 no 100.0 93.5 0.818 0.875 0.057 5 1 no 0.321 0 0
1 69 ASP QB 62 no 85.0 97.5 0.015 0.015 0.000 4 0 no 0.038 0 0
1 70 ILE QG 68 no 100.0 100.0 1.288 1.288 0.000 3 0 no 0.000 0 0
1 72 ASP QB 55 no 95.0 99.5 0.557 0.560 0.003 5 0 no 0.232 0 0
1 73 GLN QB 61 no 95.0 95.7 0.397 0.414 0.018 4 0 no 0.595 0 1
1 73 GLN QE 76 no 100.0 99.8 2.395 2.399 0.004 1 0 no 0.192 0 0
1 73 GLN QG 67 no 80.0 95.6 0.777 0.813 0.035 3 0 no 0.436 0 0
1 74 PHE QB 60 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 75 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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