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 |
|
|
645518 |
6r1v   |
34379 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r1v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 0.433
_Stereo_assign_list.Total_e_high_states 0.433
_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 4 LYS QB 142 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.091 0 0
1 5 PRO QD 41 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.102 0 0
1 5 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 8 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 40 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.142 0 0
1 10 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 75 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.145 0 0
1 12 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 13 LYS QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 14 VAL QG 3 no 100.0 0.0 0.000 0.006 0.006 16 4 no 0.134 0 0
1 16 GLY QA 45 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.127 0 0
1 17 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 18 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 20 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 PRO QG 36 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.137 0 0
1 22 ASP QB 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 24 ASP QB 71 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.352 0 0
1 25 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.104 0 0
1 27 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 28 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 29 VAL QG 9 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.124 0 0
1 31 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 34 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.238 0 0
1 33 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 36 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.138 0 0
1 38 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ASN QB 124 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.158 0 0
1 40 ASN QD 123 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.181 0 0
1 41 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 121 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.178 0 0
1 43 VAL QG 69 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.161 0 0
1 44 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 45 PHE QB 67 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.173 0 0
1 47 GLU QG 66 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.145 0 0
1 48 GLU QG 120 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.186 0 0
1 49 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 50 GLU QB 64 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.181 0 0
1 50 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 51 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 52 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 17 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.153 0 0
1 53 ASP QB 61 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0
1 54 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 55 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 55 GLN QG 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 57 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 65 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0
1 67 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 68 PRO QB 114 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.099 0 0
1 68 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QB 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.110 0 0
1 72 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 74 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 75 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 1 no 0.0 0.0 0.000 0.002 0.002 18 4 no 0.102 0 0
1 76 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 76 LYS QG 16 no 0.0 0.0 0.000 0.009 0.009 8 0 no 0.159 0 0
1 79 LYS QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 80 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 81 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 SER QB 15 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.110 0 0
1 83 MET QG 109 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.172 0 0
1 84 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 87 LYS QE 107 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 87 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 5 no 5.0 0.0 0.000 0.021 0.021 16 8 no 0.251 0 0
1 89 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 54 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 91 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 94 LYS QB 13 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.147 0 0
1 95 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 8 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.173 0 0
1 97 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.014 0 0
1 100 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 101 ARG QB 44 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.127 0 0
1 101 ARG QD 43 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.083 0 0
1 101 ARG QG 101 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.253 0 0
1 103 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QB 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 104 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QG 97 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.119 0 0
1 107 ASP QB 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 108 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 VAL QG 53 no 0.0 0.0 0.000 0.035 0.035 4 0 no 0.437 0 0
1 111 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 113 GLU QB 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 114 GLN QB 95 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.228 0 0
1 114 GLN QE 10 no 100.0 0.0 0.000 0.046 0.046 8 0 no 0.810 0 1
1 114 GLN QG 94 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.288 0 0
1 115 LYS QG 93 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.236 0 0
1 116 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 117 LYS QG 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.167 0 0
1 118 ASP QB 25 no 95.0 0.0 0.000 0.011 0.011 6 0 no 0.419 0 0
1 119 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QG 89 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.187 0 0
1 120 GLN QE 78 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.074 0 0
1 120 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 121 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.092 0 0
1 123 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 126 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 130 ASN QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 130 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LYS QB 22 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.230 0 0
1 132 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 134 GLY QA 50 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.111 0 0
1 135 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 138 LYS QB 83 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.211 0 0
1 138 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.093 0 0
1 139 ARG QD 48 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.338 0 0
1 140 LYS QE 47 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.132 0 0
1 140 LYS QG 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 143 VAL QG 4 no 0.0 0.0 0.000 0.002 0.002 16 8 no 0.074 0 0
1 146 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 147 VAL QG 2 no 0.0 0.0 0.000 0.029 0.029 16 4 no 0.182 0 0
1 148 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
stop_
save_
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