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 |
|
|
468845 |
2a7o   |
6834 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a7o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.770
_Stereo_assign_list.Total_e_high_states 177.132
_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 13 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 14 LEU QB 73 no 55.0 84.1 0.017 0.020 0.003 6 0 no 0.095 0 0
1 14 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 17 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.052 0 0
1 20 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 55 no 100.0 100.0 1.217 1.217 0.000 9 0 no 0.000 0 0
1 22 PHE QB 41 no 100.0 99.8 1.263 1.266 0.003 12 4 no 0.087 0 0
1 23 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QG 54 no 100.0 99.8 2.245 2.248 0.003 9 0 no 0.083 0 0
1 25 GLU QG 35 no 100.0 98.7 2.084 2.111 0.027 13 1 no 0.246 0 0
1 26 MET QB 14 no 100.0 98.9 2.571 2.598 0.027 18 1 no 0.195 0 0
1 26 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 GLN QG 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.217 0 0
1 30 ILE QG 43 no 100.0 100.0 0.301 0.301 0.000 11 0 no 0.000 0 0
1 31 VAL QG 53 no 100.0 100.0 1.128 1.128 0.000 9 0 no 0.000 0 0
1 32 GLN QB 86 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.099 0 0
1 32 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 33 CYS QB 47 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.038 0 0
1 34 LEU QB 26 no 100.0 100.0 3.077 3.077 0.000 15 2 no 0.000 0 0
1 34 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 35 ASN QB 22 no 100.0 99.8 2.937 2.942 0.006 16 6 no 0.139 0 0
1 35 ASN QD 48 no 100.0 100.0 0.080 0.080 0.000 10 2 no 0.245 0 0
1 36 PRO QB 63 no 100.0 99.5 0.518 0.520 0.003 7 0 no 0.082 0 0
1 36 PRO QD 50 no 100.0 99.9 1.845 1.847 0.002 10 4 no 0.047 0 0
1 37 TYR QB 9 no 100.0 100.0 0.699 0.699 0.000 21 4 no 0.000 0 0
1 38 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 38 ARG QG 45 no 100.0 99.7 2.637 2.643 0.007 11 1 no 0.112 0 0
1 39 LYS QB 42 no 100.0 100.0 1.465 1.465 0.000 12 5 no 0.050 0 0
1 39 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 40 PRO QD 40 no 100.0 100.0 1.260 1.261 0.001 12 3 no 0.048 0 0
1 41 ASP QB 84 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.186 0 0
1 42 CYS QB 4 no 100.0 99.9 4.637 4.643 0.007 37 13 no 0.083 0 0
1 43 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 45 GLY QA 6 no 100.0 99.6 6.225 6.249 0.024 29 8 no 0.184 0 0
1 46 ARG QB 36 no 100.0 100.0 2.408 2.408 0.001 13 5 no 0.075 0 0
1 46 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 46 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 ILE QG 5 no 100.0 100.0 4.738 4.740 0.002 30 8 no 0.067 0 0
1 51 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 52 ASP QB 59 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.134 0 0
1 53 PHE QB 15 no 100.0 100.0 2.015 2.016 0.001 18 4 no 0.050 0 0
1 54 LYS QB 52 no 100.0 100.0 1.989 1.989 0.000 9 0 no 0.031 0 0
1 54 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 HIS QB 58 no 100.0 99.6 0.829 0.833 0.004 8 0 no 0.074 0 0
1 56 LEU QB 16 no 100.0 96.1 1.554 1.617 0.063 18 5 no 0.228 0 0
1 56 LEU QD 8 no 65.0 91.7 0.217 0.237 0.020 27 6 no 0.270 0 0
1 60 LEU QB 28 no 100.0 99.8 4.302 4.312 0.010 15 4 no 0.120 0 0
1 60 LEU QD 2 no 100.0 99.9 8.973 8.985 0.012 51 12 no 0.124 0 0
1 63 GLY QA 46 no 100.0 99.8 3.760 3.767 0.007 11 5 no 0.106 0 0
1 64 VAL QG 91 no 100.0 99.8 0.279 0.280 0.000 3 0 no 0.071 0 0
1 65 MET QB 44 no 100.0 98.9 1.123 1.135 0.012 11 1 no 0.141 0 0
1 65 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 66 ASN QB 39 no 100.0 99.4 2.407 2.422 0.015 13 6 no 0.160 0 0
1 66 ASN QD 64 no 100.0 100.0 0.006 0.006 0.000 7 3 no 0.160 0 0
1 68 GLU QB 75 no 100.0 99.6 2.418 2.427 0.009 6 3 no 0.072 0 0
1 68 GLU QG 12 no 100.0 99.8 1.987 1.991 0.004 19 6 no 0.104 0 0
1 69 LEU QB 38 no 100.0 100.0 1.130 1.130 0.000 13 6 no 0.000 0 0
1 69 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.047 0 0
1 70 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QG 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.102 0 0
1 71 TYR QB 79 no 100.0 100.0 0.884 0.884 0.000 5 0 no 0.000 0 0
1 72 CYS QB 30 no 100.0 99.8 5.946 5.956 0.011 14 2 no 0.184 0 0
1 74 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 74 ASN QD 97 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 75 PRO QB 25 no 100.0 97.6 2.518 2.580 0.062 15 1 no 0.225 0 0
1 75 PRO QD 76 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 99.4 1.075 1.082 0.007 13 6 no 0.093 0 0
1 78 LEU QD 1 no 100.0 100.0 31.523 31.533 0.010 56 24 no 0.158 0 0
1 79 GLU QB 96 no 100.0 99.8 2.565 2.571 0.006 2 0 no 0.090 0 0
1 79 GLU QG 56 no 85.0 49.5 0.025 0.050 0.025 9 4 no 0.183 0 0
1 80 CYS QB 18 no 100.0 85.5 0.113 0.133 0.019 17 3 no 0.174 0 0
1 81 ASN QB 78 no 100.0 100.0 0.320 0.320 0.000 5 0 no 0.000 0 0
1 81 ASN QD 19 no 100.0 39.4 0.077 0.195 0.118 17 6 no 0.311 0 0
1 83 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 3 no 100.0 99.9 11.921 11.934 0.012 38 8 no 0.159 0 0
1 85 LYS QB 34 no 100.0 100.0 2.740 2.740 0.000 13 0 no 0.014 0 0
1 85 LYS QE 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 85 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 89 LYS QB 51 no 100.0 100.0 2.108 2.108 0.000 9 0 no 0.034 0 0
1 89 LYS QG 24 no 100.0 98.8 3.842 3.890 0.048 15 0 no 0.216 0 0
1 90 GLU QG 90 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 92 ILE QG 27 no 100.0 99.7 4.924 4.938 0.013 15 3 no 0.176 0 0
1 95 TYR QB 21 no 100.0 99.2 2.940 2.963 0.023 16 2 no 0.142 0 0
1 96 MET QB 7 no 100.0 99.8 2.509 2.515 0.006 27 6 no 0.101 0 0
1 96 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 GLN QE 60 no 100.0 96.7 1.325 1.370 0.045 8 2 no 0.210 0 0
1 97 GLN QG 66 no 100.0 99.3 0.649 0.654 0.005 6 0 no 0.096 0 0
1 98 LYS QE 82 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.144 0 0
1 98 LYS QG 20 no 100.0 99.2 1.582 1.596 0.013 16 0 no 0.173 0 0
1 99 PHE QB 10 no 100.0 100.0 5.664 5.665 0.001 21 6 no 0.058 0 0
1 100 GLY QA 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 102 VAL QG 13 no 100.0 99.9 7.039 7.046 0.008 18 1 no 0.140 0 0
1 103 TYR QB 11 no 100.0 100.0 1.548 1.548 0.000 19 4 no 0.024 0 0
1 104 LYS QB 32 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.171 0 0
1 104 LYS QG 89 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.082 0 0
1 105 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QD 17 no 100.0 99.9 4.053 4.059 0.006 18 6 no 0.105 0 0
1 105 PRO QG 81 no 100.0 98.7 1.114 1.128 0.015 4 0 no 0.139 0 0
1 107 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 108 ASP QB 29 no 100.0 99.8 1.015 1.018 0.003 14 0 no 0.097 0 0
stop_
save_
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