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 |
|
|
406283 |
1xhs   |
6448 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xhs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.750
_Stereo_assign_list.Total_e_high_states 67.323
_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 ARG QB 45 no 100.0 0.0 0.000 0.026 0.026 10 0 no 0.292 0 0
1 2 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.047 0 0
1 2 ARG QG 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 3 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 4 PHE QB 48 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.065 0 0
1 5 VAL QG 16 no 100.0 99.7 5.043 5.060 0.017 20 2 no 0.197 0 0
1 6 TYR QB 38 no 100.0 60.1 0.001 0.002 0.001 11 5 no 0.080 0 0
1 9 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 65 no 90.0 57.7 0.004 0.007 0.003 8 2 no 0.192 0 0
1 10 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QE 92 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.276 0 0
1 14 GLY QA 91 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.268 0 0
1 15 ASN QD 115 no 100.0 0.0 0.000 0.111 0.111 4 0 yes 1.044 1 1
1 21 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 21 ASN QD 36 no 100.0 0.0 0.000 0.015 0.015 12 4 no 0.209 0 0
1 23 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 23 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 24 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 LEU QD 12 no 100.0 100.0 3.717 3.717 0.000 23 6 no 0.052 0 0
1 25 LEU QB 30 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.140 0 0
1 25 LEU QD 2 no 100.0 100.0 6.485 6.485 0.000 34 16 no 0.047 0 0
1 26 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 113 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.394 0 0
1 28 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.053 0 0
1 30 ILE QG 18 no 100.0 0.0 0.000 0.003 0.003 16 0 no 0.085 0 0
1 31 ASP QB 72 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.113 0 0
1 32 ASN QB 55 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.086 0 0
1 32 ASN QD 76 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.063 0 0
1 33 TYR QB 13 no 100.0 0.0 0.000 0.015 0.015 22 2 no 0.175 0 0
1 34 GLN QB 54 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.075 0 0
1 34 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.015 0 0
1 34 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 35 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.020 0 0
1 35 LEU QD 4 no 100.0 100.0 9.616 9.621 0.004 32 12 no 0.141 0 0
1 36 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 LEU QB 57 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.056 0 0
1 38 LEU QD 11 no 100.0 99.9 3.151 3.154 0.002 24 8 no 0.092 0 0
1 39 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 41 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 42 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 14 no 100.0 99.6 1.215 1.220 0.005 21 7 no 0.120 0 0
1 46 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 46 PRO QG 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 47 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QB 71 no 40.0 100.0 0.029 0.029 0.000 8 4 no 0.000 0 0
1 48 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 3 no 100.0 100.0 8.626 8.627 0.000 32 7 no 0.054 0 0
1 52 HIS QB 89 no 0.0 0.0 0.000 0.019 0.019 6 0 no 0.346 0 0
1 53 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 VAL QG 1 no 100.0 99.9 9.647 9.656 0.010 36 6 no 0.132 0 0
1 57 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 58 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 60 ASN QD 87 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.218 0 0
1 63 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 63 LEU QD 5 no 100.0 99.2 1.479 1.490 0.012 31 5 no 0.172 0 0
1 65 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 32 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.079 0 0
1 66 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 LEU QD 10 no 100.0 100.0 4.915 4.916 0.002 25 7 no 0.081 0 0
1 67 ASP QB 62 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.222 0 0
1 69 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 69 LEU QD 20 no 90.0 96.2 0.353 0.366 0.014 16 6 no 0.149 0 0
1 70 ARG QB 47 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.081 0 0
1 70 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QG 61 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.158 0 0
1 72 ARG QB 43 no 100.0 0.0 0.000 0.018 0.018 10 0 no 0.257 0 0
1 72 ARG QG 86 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.122 0 0
1 73 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QB 60 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.195 0 0
1 75 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 76 TYR QB 59 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.169 0 0
1 78 ARG QD 85 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.088 0 0
1 79 GLN QB 46 no 100.0 0.0 0.000 0.011 0.011 10 2 no 0.195 0 0
1 79 GLN QE 27 no 100.0 3.6 0.000 0.002 0.002 14 8 no 0.081 0 0
1 79 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.049 0 0
1 80 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 LEU QD 9 no 100.0 99.6 1.779 1.786 0.008 28 8 no 0.121 0 0
1 81 ILE QG 42 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.095 0 0
1 82 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QE 49 no 40.0 96.3 0.453 0.470 0.017 10 3 no 0.204 0 0
1 84 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 85 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 86 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 SER QB 22 no 20.0 93.8 0.218 0.233 0.014 15 7 no 0.151 0 0
1 89 TRP QB 29 no 100.0 0.0 0.000 0.032 0.032 12 0 no 0.201 0 0
1 90 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 91 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.059 0 0
1 92 VAL QG 7 no 100.0 99.2 6.921 6.976 0.054 30 13 no 0.275 0 0
1 93 TYR QB 40 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.263 0 0
1 94 GLN QB 84 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.436 0 0
1 94 GLN QE 15 no 100.0 0.1 0.000 0.012 0.012 21 8 no 0.161 0 0
1 94 GLN QG 24 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.162 0 0
1 95 ARG QB 69 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.207 0 0
1 95 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 ARG QG 39 no 0.0 0.0 0.000 0.005 0.005 10 0 no 0.158 0 0
1 96 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 19 no 100.0 99.2 0.373 0.376 0.003 16 4 no 0.120 0 0
1 98 ASP QB 100 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.085 0 0
1 99 GLY QA 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.141 0 0
1 100 LEU QB 68 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 100 LEU QD 8 no 90.0 98.4 0.744 0.755 0.012 29 12 no 0.180 0 0
1 101 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 102 LEU QD 6 no 100.0 99.7 0.726 0.728 0.002 30 10 no 0.066 0 0
1 103 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 107 ASP QB 80 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.139 0 0
1 108 TRP QB 28 no 20.0 93.1 0.207 0.223 0.015 13 5 no 0.180 0 0
1 109 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 LEU QD 21 no 90.0 98.3 0.872 0.887 0.015 15 7 no 0.180 0 0
1 110 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 111 ARG QD 79 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.137 0 0
1 111 ARG QG 78 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.149 0 0
1 112 ASP QB 96 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.230 0 0
1 113 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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