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 |
|
|
603729 |
5k5f   |
30098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5k5f
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 0.313
_Stereo_assign_list.Total_e_high_states 78.178
_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 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 5 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASP QB 76 no 100.0 100.0 0.389 0.389 0.000 6 0 no 0.000 0 0
1 8 SER QB 29 no 100.0 98.5 0.809 0.821 0.013 14 5 no 0.195 0 0
1 9 VAL QG 2 no 100.0 99.5 6.583 6.618 0.035 35 9 no 0.195 0 0
1 10 LEU QB 75 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.212 0 0
1 10 LEU QD 26 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.204 0 0
1 11 PHE QB 57 no 100.0 100.0 0.612 0.612 0.000 8 0 no 0.000 0 0
1 12 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LEU QB 16 no 100.0 99.7 0.910 0.913 0.003 17 5 no 0.131 0 0
1 14 LEU QD 8 no 100.0 100.0 1.482 1.483 0.001 21 8 no 0.060 0 0
1 15 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 56 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.291 0 0
1 19 VAL QG 92 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 21 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 VAL QG 20 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.133 0 0
1 29 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QD 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 31 ASN QB 52 no 55.0 97.4 0.095 0.097 0.003 9 2 no 0.157 0 0
1 31 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 GLU QB 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 32 GLU QG 90 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.309 0 0
1 33 MET QB 55 no 100.0 99.8 1.042 1.044 0.002 8 0 no 0.155 0 0
1 33 MET QG 12 no 90.0 88.9 0.032 0.036 0.004 19 4 no 0.118 0 0
1 34 VAL QG 1 no 100.0 100.0 17.389 17.393 0.004 49 11 no 0.133 0 0
1 36 LEU QB 15 no 100.0 100.0 0.071 0.071 0.000 17 3 no 0.020 0 0
1 36 LEU QD 35 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.224 0 0
1 37 GLN QB 41 no 90.0 100.0 0.051 0.051 0.000 11 4 no 0.000 0 0
1 37 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 39 ASP QB 118 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0
1 40 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASN QB 54 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.138 0 0
1 43 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 44 no 100.0 98.5 0.431 0.438 0.006 10 0 no 0.354 0 0
1 47 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 ASN QB 10 no 100.0 99.9 2.591 2.593 0.001 20 5 no 0.148 0 0
1 53 ASN QD 28 no 95.0 96.1 0.290 0.302 0.012 14 2 no 0.183 0 0
1 54 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 55 ASN QB 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 55 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 ASN QB 51 no 100.0 99.3 1.089 1.096 0.007 9 2 no 0.132 0 0
1 57 ASN QD 110 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.682 0 1
1 59 VAL QG 25 no 100.0 0.0 0.000 0.007 0.007 14 0 no 0.365 0 0
1 60 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 31 no 85.0 97.9 0.533 0.545 0.011 13 4 no 0.245 0 0
1 62 LEU QD 9 no 100.0 99.8 1.842 1.845 0.003 20 5 no 0.162 0 0
1 63 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QD 86 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.163 0 0
1 64 LYS QG 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.154 0 0
1 65 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 66 LEU QB 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.162 0 0
1 66 LEU QD 68 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.184 0 0
1 68 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 40 no 100.0 99.4 0.824 0.829 0.005 11 3 no 0.145 0 0
1 72 TYR QE 50 no 100.0 100.0 11.072 11.072 0.000 10 6 no 0.057 0 0
1 73 ILE QG 13 no 100.0 99.9 1.204 1.205 0.001 18 5 no 0.079 0 0
1 74 MET QB 27 no 100.0 100.0 0.599 0.599 0.000 14 2 no 0.045 0 0
1 75 ASP QB 34 no 90.0 100.0 0.186 0.186 0.000 12 3 no 0.000 0 0
1 76 ASN QB 14 no 100.0 100.0 2.427 2.427 0.000 17 3 no 0.000 0 0
1 76 ASN QD 60 no 100.0 100.0 0.973 0.973 0.000 8 3 no 0.057 0 0
1 77 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 5 no 100.0 98.9 0.053 0.053 0.001 23 7 no 0.097 0 0
1 78 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.022 0 0
1 80 GLN QB 67 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.156 0 0
1 80 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ILE QG 17 no 100.0 99.9 0.362 0.362 0.000 16 0 no 0.050 0 0
1 82 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 GLY QA 19 no 100.0 100.0 0.516 0.516 0.000 16 4 no 0.000 0 0
1 84 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.060 0 0
1 87 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QD 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 90 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.029 0 0
1 98 HIS QB 48 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.202 0 0
1 99 MET QB 18 no 100.0 99.9 1.824 1.826 0.001 16 4 no 0.103 0 0
1 99 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 PHE QB 11 no 100.0 100.0 1.235 1.235 0.000 19 2 no 0.039 0 0
1 102 TRP QB 46 no 100.0 99.9 2.412 2.413 0.001 10 2 no 0.111 0 0
1 103 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 104 LYS QB 23 no 100.0 100.0 2.489 2.489 0.001 15 0 no 0.105 0 0
1 105 GLU QB 77 no 90.0 96.4 0.143 0.148 0.005 6 2 no 0.286 0 0
1 105 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 106 GLU QB 64 no 100.0 100.0 0.018 0.018 0.000 7 0 no 0.000 0 0
1 107 ASN QB 7 no 100.0 100.0 1.790 1.790 0.000 21 3 no 0.058 0 0
1 107 ASN QD 33 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.147 0 0
1 108 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 108 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 111 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.022 0 0
1 113 ASP QB 45 no 100.0 99.6 4.174 4.191 0.016 10 2 no 0.266 0 0
1 114 GLN QB 63 no 100.0 100.0 0.344 0.344 0.000 7 0 no 0.000 0 0
1 114 GLN QE 39 no 100.0 99.0 1.742 1.759 0.017 11 3 no 0.266 0 0
1 114 GLN QG 4 no 100.0 99.8 1.174 1.176 0.002 25 4 no 0.179 0 0
1 115 LEU QB 38 no 100.0 100.0 0.432 0.432 0.000 11 2 no 0.000 0 0
1 115 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 116 LYS QB 37 no 100.0 100.0 2.095 2.095 0.001 11 0 no 0.082 0 0
1 116 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 117 LYS QB 36 no 100.0 99.8 2.599 2.604 0.005 11 0 no 0.152 0 0
1 117 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 HIS QB 42 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.174 0 0
1 119 GLY QA 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
1 120 PHE QB 24 no 100.0 100.0 0.938 0.938 0.000 15 5 no 0.039 0 0
1 121 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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