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 |
|
|
404272 |
1wyq   |
11126 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.008
_Stereo_assign_list.Total_e_high_states 422.152
_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 12 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 12 LEU QD 1 no 100.0 100.0 20.539 20.540 0.000 40 9 no 0.012 0 0
1 13 LEU QB 22 no 100.0 100.0 2.641 2.641 0.000 16 4 no 0.000 0 0
1 13 LEU QD 12 no 100.0 100.0 16.863 16.863 0.000 32 11 no 0.010 0 0
1 14 LEU QB 49 no 100.0 100.0 1.314 1.314 0.000 11 3 no 0.034 0 0
1 14 LEU QD 27 no 100.0 100.0 7.720 7.720 0.000 15 5 no 0.001 0 0
1 15 TRP QB 29 no 100.0 100.0 1.707 1.707 0.000 14 1 no 0.000 0 0
1 16 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 GLN QB 60 no 100.0 100.0 2.016 2.016 0.000 9 2 no 0.000 0 0
1 17 GLN QE 33 no 100.0 100.0 0.410 0.410 0.000 14 6 no 0.007 0 0
1 17 GLN QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QB 74 no 100.0 100.0 1.880 1.880 0.000 7 0 no 0.000 0 0
1 18 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 LYS QB 73 no 100.0 100.0 1.169 1.169 0.000 7 0 no 0.004 0 0
1 19 LYS QD 72 no 100.0 100.0 2.439 2.439 0.000 7 0 no 0.000 0 0
1 19 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LYS QG 51 no 100.0 100.0 2.499 2.499 0.000 11 4 no 0.000 0 0
1 23 TYR QB 32 no 100.0 100.0 1.086 1.086 0.000 14 4 no 0.003 0 0
1 24 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 86 no 100.0 100.0 1.885 1.885 0.001 6 0 no 0.081 0 0
1 24 PRO QG 123 no 100.0 100.0 0.955 0.955 0.000 2 0 no 0.000 0 0
1 25 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 VAL QG 11 no 100.0 100.0 17.679 17.679 0.000 32 7 no 0.071 0 0
1 27 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 3 no 100.0 100.0 20.990 20.990 0.000 39 10 no 0.012 0 0
1 29 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 30 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 PHE QB 30 no 100.0 100.0 1.195 1.195 0.000 14 2 no 0.000 0 0
1 34 SER QB 46 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.053 0 0
1 35 TRP QB 59 no 100.0 100.0 0.419 0.419 0.000 9 2 no 0.000 0 0
1 36 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 36 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 36 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 39 no 100.0 100.0 0.547 0.547 0.000 13 6 no 0.000 0 0
1 39 LEU QD 13 no 100.0 100.0 18.763 18.763 0.000 28 10 no 0.003 0 0
1 41 PHE QB 71 no 100.0 100.0 1.499 1.499 0.000 7 0 no 0.000 0 0
1 42 ASN QB 26 no 100.0 100.0 1.031 1.031 0.000 15 5 no 0.010 0 0
1 42 ASN QD 18 no 100.0 100.0 3.532 3.532 0.000 22 8 no 0.003 0 0
1 44 ILE QG 35 no 100.0 100.0 0.732 0.732 0.000 13 1 no 0.006 0 0
1 45 VAL QG 10 no 100.0 100.0 40.484 40.485 0.001 33 5 no 0.097 0 0
1 47 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 47 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 47 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 48 HIS QB 53 no 100.0 100.0 1.703 1.703 0.000 10 0 no 0.027 0 0
1 49 ARG QB 70 no 95.0 99.9 0.291 0.292 0.000 8 4 no 0.066 0 0
1 49 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 81 no 100.0 100.0 0.263 0.263 0.000 6 0 no 0.000 0 0
1 52 LEU QB 41 no 100.0 100.0 0.326 0.326 0.000 13 9 no 0.000 0 0
1 52 LEU QD 16 no 100.0 100.0 5.202 5.202 0.000 26 13 no 0.046 0 0
1 53 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 LEU QD 8 no 100.0 100.0 27.342 27.342 0.000 36 10 no 0.007 0 0
1 54 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 55 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 91 no 100.0 100.0 1.379 1.379 0.000 6 4 no 0.002 0 0
1 58 LEU QD 9 no 100.0 100.0 9.281 9.281 0.000 35 15 no 0.005 0 0
1 59 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 59 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 61 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 66 ASN QB 31 no 100.0 100.0 3.470 3.470 0.000 14 4 no 0.008 0 0
1 66 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 LEU QD 5 no 100.0 100.0 25.200 25.200 0.000 37 9 no 0.008 0 0
1 68 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 69 ASN QB 28 no 100.0 100.0 1.123 1.123 0.000 15 6 no 0.014 0 0
1 69 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.014 0 0
1 72 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 72 ASN QD 47 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.080 0 0
1 73 LEU QB 38 no 100.0 100.0 1.156 1.156 0.000 13 6 no 0.000 0 0
1 73 LEU QD 19 no 100.0 100.0 8.305 8.305 0.000 22 11 no 0.007 0 0
1 75 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 LYS QB 52 no 100.0 100.0 1.289 1.289 0.000 10 0 no 0.040 0 0
1 76 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 77 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 LEU QB 37 no 100.0 100.0 1.069 1.069 0.000 13 5 no 0.000 0 0
1 78 LEU QD 14 no 100.0 100.0 4.799 4.799 0.000 27 6 no 0.004 0 0
1 80 LEU QB 54 no 100.0 100.0 0.640 0.640 0.000 10 4 no 0.003 0 0
1 80 LEU QD 2 no 100.0 100.0 15.481 15.481 0.000 40 11 no 0.011 0 0
1 82 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 83 LEU QB 40 no 100.0 100.0 1.607 1.607 0.000 13 7 no 0.000 0 0
1 83 LEU QD 15 no 100.0 100.0 28.748 28.748 0.000 26 6 no 0.008 0 0
1 84 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LEU QD 6 no 100.0 100.0 16.357 16.357 0.000 37 14 no 0.006 0 0
1 85 ASP QB 48 no 100.0 100.0 1.915 1.915 0.000 11 1 no 0.000 0 0
1 86 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 86 PRO QG 24 no 100.0 100.0 2.329 2.329 0.000 15 2 no 0.017 0 0
1 87 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 87 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 88 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 89 VAL QG 4 no 100.0 100.0 28.566 28.566 0.000 39 17 no 0.028 0 0
1 90 ASN QB 45 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.172 0 0
1 90 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 91 VAL QG 17 no 100.0 100.0 22.745 22.745 0.000 22 7 no 0.004 0 0
1 92 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PRO QB 20 no 100.0 100.0 2.003 2.004 0.000 18 7 no 0.039 0 0
1 94 PRO QD 23 no 100.0 100.0 3.733 3.733 0.000 15 2 no 0.023 0 0
1 94 PRO QG 25 no 100.0 100.0 2.745 2.745 0.000 15 3 no 0.036 0 0
1 95 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 97 LYS QB 77 no 100.0 100.0 0.532 0.532 0.000 6 0 no 0.014 0 0
1 97 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 98 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 99 ILE QG 50 no 100.0 100.0 1.626 1.626 0.000 11 4 no 0.000 0 0
1 100 ILE QG 42 no 100.0 100.0 2.685 2.685 0.000 12 2 no 0.000 0 0
1 102 TYR QB 21 no 100.0 100.0 2.225 2.225 0.000 17 7 no 0.001 0 0
1 103 VAL QG 7 no 100.0 100.0 16.759 16.759 0.000 36 5 no 0.004 0 0
1 106 TYR QB 34 no 100.0 100.0 1.907 1.907 0.000 13 1 no 0.000 0 0
1 107 TYR QB 43 no 100.0 100.0 1.473 1.474 0.000 12 3 no 0.010 0 0
1 109 TYR QB 36 no 100.0 100.0 1.000 1.000 0.000 13 4 no 0.000 0 0
1 110 PHE QB 58 no 100.0 100.0 1.698 1.698 0.000 9 0 no 0.000 0 0
1 111 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QB 76 no 100.0 100.0 1.179 1.179 0.000 6 0 no 0.001 0 0
1 112 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 116 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 118 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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