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 |
|
|
426886 |
2hga   |
7226 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hga
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.430
_Stereo_assign_list.Total_e_high_states 32.699
_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 24 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 26 GLY QA 34 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.135 0 0
1 27 VAL QG 1 no 100.0 100.0 3.633 3.634 0.002 57 12 no 0.090 0 0
1 28 GLN QB 25 no 75.0 93.7 0.144 0.154 0.010 9 5 no 0.174 0 0
1 28 GLN QE 53 no 5.0 75.0 0.027 0.035 0.009 6 2 no 0.156 0 0
1 28 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 29 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 56 no 100.0 84.1 0.108 0.129 0.020 5 0 no 0.238 0 0
1 31 SER QB 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 32 VAL QG 6 no 100.0 100.0 3.460 3.461 0.001 32 13 no 0.056 0 0
1 33 VAL QG 13 no 55.0 90.3 0.013 0.015 0.001 14 5 no 0.120 0 0
1 34 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.021 0 0
1 36 SER QB 72 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.185 0 0
1 37 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 37 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 39 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 40 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 7 no 95.0 100.0 0.930 0.931 0.000 31 12 no 0.062 0 0
1 42 LEU QB 38 no 65.0 92.1 0.108 0.117 0.009 7 1 no 0.145 0 0
1 42 LEU QD 4 no 100.0 99.7 1.067 1.070 0.003 34 11 no 0.107 0 0
1 44 PRO QB 32 no 100.0 99.7 2.333 2.339 0.006 8 2 no 0.106 0 0
1 44 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.034 0 0
1 44 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 GLY QA 89 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 46 LEU QB 37 no 100.0 100.0 1.017 1.017 0.000 7 0 no 0.022 0 0
1 46 LEU QD 3 no 100.0 100.0 3.747 3.747 0.000 35 9 no 0.040 0 0
1 47 VAL QG 8 no 95.0 99.9 0.804 0.804 0.000 25 5 no 0.068 0 0
1 48 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 29 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.147 0 0
1 49 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 SER QB 71 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 51 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 16 no 100.0 92.7 0.088 0.095 0.007 12 1 no 0.104 0 0
1 52 ASN QD 12 no 95.0 97.9 0.524 0.535 0.011 14 2 no 0.208 0 0
1 54 MET QB 28 no 100.0 99.8 0.265 0.266 0.001 8 0 no 0.056 0 0
1 54 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 55 PRO QB 80 no 65.0 76.9 0.053 0.069 0.016 3 0 no 0.207 0 0
1 55 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASN QB 67 no 90.0 96.9 0.338 0.348 0.011 4 0 no 0.303 0 0
1 58 ASN QD 66 no 70.0 98.0 0.810 0.827 0.017 4 0 no 0.272 0 0
1 59 LEU QB 30 no 100.0 89.4 0.413 0.462 0.049 8 2 no 0.265 0 0
1 59 LEU QD 9 no 100.0 99.9 0.874 0.875 0.001 24 8 no 0.085 0 0
1 62 TYR QB 18 no 100.0 99.9 0.289 0.289 0.000 12 6 no 0.053 0 0
1 63 SER QB 36 no 100.0 89.1 0.390 0.438 0.048 7 0 no 0.199 0 0
1 66 LEU QB 27 no 100.0 82.2 0.103 0.126 0.022 8 0 no 0.263 0 0
1 66 LEU QD 11 no 75.0 98.6 0.258 0.262 0.004 18 0 no 0.146 0 0
1 67 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 33 no 100.0 99.7 0.211 0.212 0.001 8 4 no 0.096 0 0
1 71 VAL QG 5 no 100.0 99.7 0.602 0.604 0.002 33 7 no 0.133 0 0
1 72 GLY QA 39 no 100.0 100.0 0.037 0.037 0.000 7 2 no 0.000 0 0
1 73 GLU QB 15 no 100.0 89.5 0.148 0.166 0.017 12 1 no 0.120 0 0
1 73 GLU QG 21 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 74 VAL QG 10 no 100.0 100.0 2.080 2.080 0.000 23 3 no 0.019 0 0
1 75 ILE QG 24 no 40.0 99.4 0.122 0.122 0.001 9 0 no 0.078 0 0
1 76 ASN QB 26 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.101 0 0
1 76 ASN QD 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.119 0 0
1 77 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 80 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLN QB 19 no 80.0 98.5 0.165 0.167 0.002 12 7 no 0.137 0 0
1 81 GLN QE 23 no 85.0 99.2 0.962 0.970 0.008 10 6 no 0.175 0 0
1 82 GLY QA 79 no 75.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 84 PHE QB 17 no 85.0 96.4 0.157 0.163 0.006 12 5 no 0.154 0 0
1 85 HIS QB 64 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.187 0 0
1 86 LEU QB 20 no 100.0 86.7 0.209 0.241 0.032 11 5 no 0.267 0 0
1 86 LEU QD 2 no 90.0 99.9 2.571 2.573 0.002 42 9 no 0.078 0 0
1 87 LYS QB 45 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.228 0 0
1 87 LYS QG 52 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.183 0 0
1 89 GLY QA 85 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.168 0 0
1 90 ARG QD 76 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.138 0 0
1 92 PRO QB 78 no 70.0 98.4 0.393 0.399 0.006 3 0 no 0.220 0 0
1 93 ASN QB 44 no 90.0 96.2 0.077 0.080 0.003 6 0 no 0.198 0 0
1 96 SER QB 84 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.183 0 0
1 97 ARG QB 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.143 0 0
1 97 ARG QG 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.182 0 0
1 99 TYR QB 83 no 95.0 29.0 0.002 0.006 0.004 2 0 no 0.272 0 0
1 103 ARG QB 43 no 100.0 99.3 0.288 0.290 0.002 6 0 no 0.109 0 0
1 103 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 SER QB 82 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 106 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.073 0 0
1 106 ASN QD 40 no 45.0 87.7 0.076 0.086 0.011 7 4 no 0.198 0 0
1 107 HIS QB 55 no 90.0 32.5 0.000 0.001 0.001 5 0 no 0.075 0 0
1 108 LEU QB 60 no 100.0 99.3 0.434 0.437 0.003 4 0 no 0.112 0 0
1 108 LEU QD 14 no 100.0 99.7 1.801 1.807 0.006 13 2 no 0.187 0 0
1 110 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 ARG QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 114 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 118 LEU QD 57 no 65.0 99.9 0.015 0.015 0.000 4 0 no 0.019 0 0
1 120 ASP QB 75 no 0.0 0.0 0.000 0.002 0.002 4 2 no 0.098 0 0
1 122 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 LEU QD 22 no 5.0 98.5 0.103 0.104 0.002 10 4 no 0.098 0 0
1 123 PRO QB 98 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.018 0 0
1 123 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.038 0 0
stop_
save_
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