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 |
|
|
621404 |
5o1q   |
34139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o1q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 10
_Stereo_assign_list.Total_e_low_states 0.268
_Stereo_assign_list.Total_e_high_states 149.865
_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 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 11 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 12 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 13 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 14 LYS QB 31 no 100.0 99.7 0.962 0.965 0.003 18 8 no 0.092 0 0
1 14 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 14 LYS QE 51 no 100.0 0.0 0.000 0.004 0.004 14 10 no 0.098 0 0
1 14 LYS QG 72 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.047 0 0
1 15 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 17 TYR QB 82 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.034 0 0
1 18 GLY QA 50 no 100.0 99.8 2.796 2.801 0.005 14 6 no 0.100 0 0
1 20 TRP QB 10 no 100.0 100.0 1.162 1.162 0.000 25 7 no 0.025 0 0
1 21 TYR QB 75 no 100.0 100.0 0.273 0.273 0.000 9 4 no 0.022 0 0
1 22 LYS QB 24 no 100.0 100.0 3.832 3.832 0.000 19 4 no 0.038 0 0
1 22 LYS QG 38 no 100.0 99.1 0.962 0.971 0.009 16 3 no 0.122 0 0
1 23 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 73 no 100.0 99.5 1.687 1.696 0.009 10 7 no 0.122 0 0
1 24 GLU QG 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0
1 28 PHE QB 21 no 100.0 100.0 1.932 1.932 0.000 19 1 no 0.000 0 0
1 29 VAL QG 19 no 100.0 0.0 0.000 0.001 0.001 20 0 no 0.075 0 0
1 30 ASN QB 4 no 100.0 98.9 1.338 1.352 0.014 27 4 no 0.135 0 0
1 30 ASN QD 2 no 100.0 99.9 2.568 2.570 0.002 28 8 no 0.045 0 0
1 31 GLY QA 64 no 100.0 100.0 0.957 0.957 0.000 11 2 no 0.032 0 0
1 33 GLN QB 69 no 100.0 99.6 0.763 0.766 0.003 10 3 no 0.068 0 0
1 33 GLN QE 109 no 100.0 99.8 1.593 1.596 0.004 2 0 no 0.097 0 0
1 34 PRO QB 47 no 100.0 100.0 2.589 2.590 0.001 14 3 no 0.045 0 0
1 34 PRO QD 54 no 100.0 99.9 2.843 2.847 0.004 13 3 no 0.068 0 0
1 35 ILE QG 25 no 100.0 96.3 0.405 0.421 0.016 19 6 no 0.135 0 0
1 36 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 38 ARG QD 26 no 100.0 100.0 1.909 1.909 0.000 18 0 no 0.025 0 0
1 38 ARG QG 13 no 100.0 100.0 0.789 0.789 0.000 22 1 no 0.000 0 0
1 39 ILE QG 12 no 100.0 100.0 1.051 1.051 0.000 23 6 no 0.019 0 0
1 40 GLY QA 65 no 100.0 100.0 3.520 3.521 0.000 11 6 no 0.032 0 0
1 41 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QG 55 no 100.0 100.0 1.994 1.994 0.000 13 7 no 0.030 0 0
1 43 PHE QB 52 no 100.0 99.7 0.973 0.975 0.003 13 0 no 0.073 0 0
1 44 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 LEU QD 60 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.048 0 0
1 45 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 83 no 100.0 100.0 2.143 2.143 0.000 8 1 no 0.000 0 0
1 49 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.019 0 0
1 50 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 51 ASN QD 106 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.136 0 0
1 52 LEU QB 3 no 100.0 100.0 4.133 4.133 0.001 28 12 no 0.039 0 0
1 52 LEU QD 15 no 100.0 0.0 0.000 0.014 0.014 22 12 no 0.126 0 0
1 53 PRO QB 57 no 100.0 99.2 2.954 2.977 0.023 12 2 no 0.168 0 0
1 53 PRO QD 36 no 100.0 100.0 4.354 4.354 0.000 17 6 no 0.023 0 0
1 53 PRO QG 91 no 100.0 100.0 1.462 1.463 0.001 5 0 no 0.049 0 0
1 58 ILE QG 33 no 100.0 100.0 0.931 0.931 0.000 17 2 no 0.027 0 0
1 59 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 60 TYR QB 7 no 100.0 99.9 1.130 1.131 0.001 26 8 no 0.050 0 0
1 61 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLU QB 46 no 100.0 100.0 2.436 2.437 0.001 14 1 no 0.039 0 0
1 62 GLU QG 1 no 100.0 99.4 1.730 1.740 0.010 30 5 no 0.129 0 0
1 63 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.029 0 0
1 64 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 65 ILE QG 23 no 100.0 100.0 1.660 1.660 0.000 19 3 no 0.000 0 0
1 66 GLN QB 44 no 100.0 100.0 1.211 1.211 0.000 15 3 no 0.000 0 0
1 66 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 66 GLN QG 43 no 100.0 100.0 2.239 2.240 0.001 15 2 no 0.053 0 0
1 69 HIS QB 22 no 100.0 100.0 2.261 2.262 0.001 19 3 no 0.056 0 0
1 70 ILE QG 20 no 100.0 100.0 2.845 2.845 0.000 20 8 no 0.014 0 0
1 71 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 ILE QG 5 no 100.0 99.9 3.128 3.131 0.002 27 9 no 0.063 0 0
1 73 GLY QA 53 no 100.0 100.0 2.612 2.612 0.000 13 3 no 0.006 0 0
1 74 TYR QB 45 no 100.0 99.9 2.550 2.552 0.001 15 4 no 0.088 0 0
1 75 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 77 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QB 42 no 100.0 99.8 1.219 1.221 0.002 15 1 no 0.108 0 0
1 80 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 40 no 100.0 98.7 3.447 3.491 0.044 16 8 no 0.244 0 0
1 81 ARG QD 59 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.058 0 0
1 81 ARG QG 67 no 100.0 100.0 1.123 1.123 0.000 10 2 no 0.000 0 0
1 82 VAL QG 14 no 10.0 0.0 0.000 0.005 0.005 22 4 no 0.093 0 0
1 83 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 84 CYS QB 9 no 100.0 100.0 1.930 1.931 0.001 25 5 no 0.046 0 0
1 85 PRO QB 37 no 100.0 100.0 1.269 1.269 0.000 16 3 no 0.000 0 0
1 85 PRO QD 32 no 100.0 100.0 1.294 1.294 0.000 17 2 no 0.000 0 0
1 85 PRO QG 56 no 100.0 100.0 3.080 3.080 0.000 12 0 no 0.011 0 0
1 86 VAL QG 6 no 100.0 0.0 0.000 0.001 0.001 26 2 no 0.049 0 0
1 87 ARG QB 29 no 100.0 100.0 5.211 5.211 0.000 18 2 no 0.000 0 0
1 87 ARG QG 16 no 100.0 100.0 2.382 2.382 0.001 21 4 no 0.051 0 0
1 89 CYS QB 35 no 100.0 100.0 3.092 3.092 0.000 17 6 no 0.032 0 0
1 90 GLN QB 30 no 100.0 99.9 2.790 2.793 0.004 18 4 no 0.080 0 0
1 90 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 91 GLY QA 71 no 100.0 100.0 1.341 1.342 0.000 10 5 no 0.035 0 0
1 92 VAL QG 8 no 100.0 100.0 19.056 19.062 0.005 26 9 no 0.109 0 0
1 93 PRO QB 58 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.078 0 0
1 93 PRO QD 11 no 100.0 99.9 2.242 2.244 0.003 24 8 no 0.063 0 0
1 93 PRO QG 17 no 100.0 99.5 1.018 1.023 0.005 21 6 no 0.069 0 0
1 94 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 94 PRO QG 90 no 100.0 100.0 2.205 2.205 0.000 5 0 no 0.013 0 0
1 95 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 95 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 96 GLN QB 63 no 100.0 100.0 3.554 3.555 0.001 11 2 no 0.043 0 0
1 96 GLN QG 34 no 100.0 99.1 1.332 1.344 0.012 17 5 no 0.117 0 0
1 97 ILE QG 49 no 100.0 99.8 1.474 1.477 0.003 14 6 no 0.069 0 0
1 98 PRO QB 70 no 100.0 100.0 0.749 0.750 0.000 10 4 no 0.032 0 0
1 98 PRO QD 39 no 100.0 100.0 4.464 4.465 0.002 16 8 no 0.049 0 0
1 98 PRO QG 101 no 100.0 100.0 2.220 2.220 0.000 3 2 no 0.036 0 0
1 99 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 TRP QB 27 no 100.0 99.7 1.427 1.431 0.005 18 1 no 0.086 0 0
1 103 GLY QA 48 no 100.0 99.8 1.724 1.727 0.004 14 4 no 0.098 0 0
1 104 VAL QG 28 no 80.0 0.0 0.000 0.010 0.010 18 2 no 0.127 0 0
1 105 PHE QB 74 no 100.0 99.6 2.411 2.421 0.010 9 0 no 0.122 0 0
1 106 LYS QB 41 no 100.0 100.0 0.867 0.868 0.000 15 0 no 0.033 0 0
stop_
save_
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