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 |
|
|
637567 |
6h8c   |
34307 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h8c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.3
_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 0.213
_Stereo_assign_list.Total_e_high_states 133.872
_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 2 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 4 MET QB 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 6 LYS QB 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 7 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 113 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 8 ASP QB 148 no 90.0 98.2 0.229 0.233 0.004 2 0 no 0.079 0 0
1 9 HIS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 10 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 11 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 90 no 90.0 96.2 0.076 0.078 0.003 6 2 no 0.077 0 0
1 14 ARG QH1 32 no 100.0 99.8 4.768 4.777 0.009 13 2 no 0.081 0 0
1 15 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 16 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 GLU QG 152 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.056 0 0
1 20 LYS QB 48 no 100.0 99.9 0.907 0.908 0.001 11 1 no 0.056 0 0
1 20 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ILE QG 8 no 100.0 100.0 3.480 3.482 0.002 20 3 no 0.056 0 0
1 22 ARG QB 83 no 100.0 100.0 1.640 1.640 0.000 6 0 no 0.044 0 0
1 22 ARG QD 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 22 ARG QG 81 no 95.0 100.0 0.651 0.651 0.000 7 0 no 0.029 0 0
1 24 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 24 LYS QE 91 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0
1 24 LYS QG 63 no 20.0 81.1 0.006 0.007 0.001 10 4 no 0.062 0 0
1 25 TYR QB 36 no 100.0 99.5 0.244 0.245 0.001 13 5 no 0.059 0 0
1 26 PRO QB 119 no 100.0 100.0 1.037 1.037 0.000 3 0 no 0.046 0 0
1 26 PRO QD 94 no 100.0 99.3 0.584 0.588 0.004 5 0 no 0.071 0 0
1 26 PRO QG 108 no 100.0 100.0 2.184 2.184 0.000 4 0 no 0.010 0 0
1 27 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 28 ARG QB 51 no 100.0 100.0 0.488 0.488 0.000 11 4 no 0.000 0 0
1 28 ARG QD 29 no 10.0 13.3 0.000 0.001 0.001 14 10 no 0.066 0 0
1 28 ARG QG 60 no 100.0 99.9 2.847 2.850 0.002 10 2 no 0.065 0 0
1 29 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 30 PRO QB 67 no 100.0 99.9 2.151 2.153 0.001 9 0 no 0.066 0 0
1 30 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 3 no 100.0 100.0 1.321 1.321 0.000 25 3 no 0.000 0 0
1 32 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 41 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.072 0 0
1 34 GLU QB 54 no 100.0 99.9 1.050 1.051 0.001 10 0 no 0.074 0 0
1 35 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 35 LYS QD 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 35 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.066 0 0
1 39 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 40 GLN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 22 no 100.0 99.9 1.441 1.443 0.002 15 4 no 0.065 0 0
1 42 VAL QG 5 no 100.0 99.8 1.147 1.150 0.003 24 9 no 0.080 0 0
1 43 ASP QB 89 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.075 0 0
1 44 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 45 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 93 no 100.0 99.8 1.524 1.527 0.003 5 0 no 0.066 0 0
1 46 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 47 no 100.0 99.8 1.829 1.833 0.004 11 0 no 0.070 0 0
1 47 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QD 74 no 95.0 99.8 1.308 1.310 0.002 8 0 no 0.067 0 0
1 47 ARG QG 66 no 100.0 98.7 0.329 0.333 0.004 9 0 no 0.073 0 0
1 48 LYS QB 31 no 100.0 100.0 3.088 3.089 0.001 13 2 no 0.060 0 0
1 48 LYS QG 116 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.068 0 0
1 49 TYR QB 28 no 100.0 99.8 1.096 1.099 0.003 14 3 no 0.081 0 0
1 50 LEU QB 20 no 100.0 100.0 2.508 2.509 0.000 16 4 no 0.053 0 0
1 50 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 51 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 52 PRO QB 86 no 100.0 99.9 1.657 1.659 0.002 6 1 no 0.058 0 0
1 52 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QG 23 no 100.0 97.3 0.372 0.382 0.010 15 5 no 0.074 0 0
1 53 SER QB 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 54 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ILE QG 10 no 100.0 99.7 1.761 1.767 0.006 20 8 no 0.067 0 0
1 57 VAL QG 1 no 100.0 100.0 13.811 13.812 0.001 49 15 no 0.069 0 0
1 59 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLN QE 118 yes 100.0 99.5 0.407 0.409 0.002 3 0 no 0.069 0 0
1 59 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.047 0 0
1 60 PHE QB 27 no 100.0 100.0 0.357 0.357 0.000 14 3 no 0.000 0 0
1 61 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 61 MET QG 9 no 100.0 99.9 2.855 2.858 0.003 20 6 no 0.070 0 0
1 62 TRP QB 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 63 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ILE QG 30 no 100.0 100.0 0.471 0.471 0.000 13 2 no 0.009 0 0
1 65 ARG QB 19 no 100.0 99.9 3.090 3.091 0.002 16 3 no 0.063 0 0
1 65 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QG 18 no 100.0 99.9 4.505 4.508 0.003 16 3 no 0.079 0 0
1 66 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.056 0 0
1 67 ARG QB 38 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.068 0 0
1 67 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ILE QG 17 no 100.0 99.9 4.105 4.110 0.005 17 5 no 0.080 0 0
1 69 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 15 no 100.0 99.9 1.528 1.529 0.001 18 8 no 0.070 0 0
1 71 PRO QB 59 no 100.0 99.9 8.308 8.315 0.006 10 2 no 0.072 0 0
1 71 PRO QD 45 no 100.0 99.7 1.323 1.327 0.004 12 5 no 0.064 0 0
1 73 GLU QB 68 no 100.0 99.7 1.726 1.731 0.005 9 6 no 0.072 0 0
1 73 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 21 no 100.0 99.8 2.154 2.159 0.005 15 3 no 0.063 0 0
1 74 LYS QD 65 no 100.0 0.0 0.000 0.005 0.005 10 6 no 0.067 0 0
1 74 LYS QG 88 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.058 0 0
1 76 ILE QG 50 no 100.0 99.8 3.555 3.563 0.008 11 3 no 0.071 0 0
1 77 PHE QB 37 no 100.0 99.9 0.612 0.612 0.000 12 0 no 0.051 0 0
1 78 LEU QB 44 no 100.0 99.8 1.349 1.351 0.003 12 5 no 0.061 0 0
1 78 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 PHE QB 80 no 100.0 100.0 1.831 1.831 0.000 7 0 no 0.046 0 0
1 80 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.080 0 0
1 81 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 82 LYS QB 92 no 60.0 95.0 0.037 0.039 0.002 5 0 no 0.066 0 0
1 85 PRO QB 49 no 100.0 99.9 2.597 2.599 0.002 11 3 no 0.066 0 0
1 85 PRO QD 42 no 100.0 99.2 0.497 0.500 0.004 12 3 no 0.065 0 0
1 85 PRO QG 35 no 100.0 99.9 3.143 3.146 0.003 13 5 no 0.064 0 0
1 86 GLN QE 131 yes 100.0 99.9 2.353 2.356 0.003 2 0 no 0.069 0 0
1 86 GLN QG 58 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.076 0 0
1 88 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 89 LEU QB 34 no 100.0 99.7 1.084 1.087 0.003 13 4 no 0.066 0 0
1 89 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 91 MET QB 7 no 100.0 99.8 2.785 2.790 0.005 21 4 no 0.069 0 0
1 91 MET QG 11 no 100.0 100.0 2.027 2.028 0.001 19 3 no 0.055 0 0
1 92 GLY QA 76 no 100.0 100.0 0.667 0.667 0.000 8 1 no 0.053 0 0
1 93 GLN QB 13 no 100.0 99.8 2.515 2.521 0.006 18 5 no 0.078 0 0
1 94 LEU QB 14 no 100.0 98.9 0.497 0.503 0.006 18 8 no 0.067 0 0
1 94 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 95 TYR QB 25 no 100.0 99.9 1.299 1.300 0.001 15 7 no 0.068 0 0
1 97 LYS QD 53 no 100.0 100.0 1.288 1.288 0.000 10 0 no 0.000 0 0
1 97 LYS QG 24 no 100.0 99.7 2.389 2.396 0.007 15 6 no 0.065 0 0
1 98 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 98 GLU QG 12 no 100.0 99.8 3.403 3.408 0.006 19 9 no 0.080 0 0
1 100 ASP QB 70 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 101 GLU QG 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 102 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 56 no 100.0 99.9 3.154 3.155 0.002 10 2 no 0.064 0 0
1 105 LEU QD 2 no 100.0 100.0 2.518 2.519 0.001 30 10 no 0.067 0 0
1 106 TYR QB 69 no 100.0 99.9 1.546 1.548 0.002 8 0 no 0.069 0 0
1 107 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.050 0 0
1 109 TYR QB 77 no 100.0 100.0 1.492 1.492 0.000 8 2 no 0.048 0 0
1 110 SER QB 33 no 15.0 57.8 0.000 0.000 0.000 13 4 no 0.057 0 0
1 111 GLY QA 46 no 100.0 100.0 2.243 2.244 0.001 11 0 no 0.059 0 0
1 112 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 113 ASN QB 96 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 115 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 4 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
2 6 ILE QG 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
2 8 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 TRP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
2 14 ILE QG 43 no 100.0 99.9 1.750 1.751 0.001 12 4 no 0.068 0 0
2 16 LEU QD 52 no 65.0 99.6 0.409 0.411 0.002 11 5 no 0.066 0 0
2 17 VAL QG 87 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.081 0 0
2 18 SER QB 117 no 100.0 98.3 0.255 0.259 0.005 4 4 no 0.070 0 0
stop_
save_
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