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 |
|
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467715 |
2koh   |
16507 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.699
_Stereo_assign_list.Total_e_high_states 91.376
_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 6 ARG QB 19 no 100.0 100.0 1.873 1.874 0.001 12 0 no 0.081 0 0
1 6 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 11 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 GLU QB 78 no 100.0 96.9 0.042 0.044 0.001 4 0 no 0.074 0 0
1 12 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 13 VAL QG 1 no 100.0 99.5 7.228 7.261 0.033 34 8 no 0.202 0 0
1 14 PRO QB 65 no 100.0 99.9 0.328 0.329 0.000 5 1 no 0.060 0 0
1 14 PRO QD 36 no 100.0 100.0 0.841 0.841 0.000 9 6 no 0.008 0 0
1 14 PRO QG 101 no 100.0 99.4 0.870 0.875 0.005 2 1 no 0.110 0 0
1 15 LEU QB 47 no 100.0 100.0 1.129 1.129 0.000 8 4 no 0.006 0 0
1 15 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.047 0 0
1 22 GLY QA 81 no 5.0 25.1 0.012 0.046 0.035 3 0 no 0.834 0 1
1 23 LEU QB 5 no 100.0 99.9 5.471 5.477 0.006 23 8 no 0.128 0 0
1 23 LEU QD 6 no 10.0 0.0 0.000 0.017 0.017 20 8 no 0.365 0 0
1 24 GLY QA 16 no 55.0 13.8 0.026 0.185 0.159 13 4 no 0.917 0 4
1 25 VAL QG 26 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.070 0 0
1 27 VAL QG 4 no 100.0 99.7 13.065 13.104 0.038 24 6 no 0.203 0 0
1 28 LYS QG 18 no 100.0 100.0 0.451 0.451 0.000 12 0 no 0.016 0 0
1 29 GLY QA 8 no 30.0 70.0 0.015 0.022 0.007 18 4 no 0.393 0 0
1 30 ASN QB 25 no 100.0 99.9 0.626 0.626 0.000 12 4 no 0.041 0 0
1 32 SER QB 32 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.134 0 0
1 33 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 33 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 39 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.041 0 0
1 39 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.035 0 0
1 40 GLY QA 66 no 75.0 100.0 0.004 0.004 0.000 5 2 no 0.000 0 0
1 41 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 2 no 100.0 99.9 16.258 16.272 0.014 28 4 no 0.118 0 0
1 44 LYS QB 42 no 40.0 80.8 0.028 0.035 0.007 8 0 no 0.214 0 0
1 45 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 41 no 100.0 99.1 2.006 2.023 0.017 8 0 no 0.138 0 0
1 47 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 46 no 100.0 81.9 0.836 1.020 0.185 8 4 no 0.917 0 4
1 53 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QG 39 no 40.0 89.9 0.028 0.031 0.003 8 0 no 0.204 0 0
1 55 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 57 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 51 no 90.0 99.6 0.164 0.165 0.001 7 3 no 0.115 0 0
1 58 LEU QD 44 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.153 0 0
1 59 ARG QD 55 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.206 0 0
1 60 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 61 ASN QB 80 no 100.0 99.9 0.243 0.243 0.000 3 0 no 0.038 0 0
1 62 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.038 0 0
1 63 GLN QB 34 no 100.0 99.9 1.046 1.047 0.001 9 0 no 0.057 0 0
1 63 GLN QE 43 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.054 0 0
1 64 LEU QB 17 no 100.0 96.4 0.863 0.895 0.032 13 5 no 0.203 0 0
1 64 LEU QD 24 no 100.0 0.0 0.000 0.012 0.012 12 4 no 0.148 0 0
1 65 ILE QG 28 no 75.0 98.3 0.074 0.075 0.001 11 0 no 0.055 0 0
1 67 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.072 0 0
1 68 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QD 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 70 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.146 0 0
1 72 LEU QD 38 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 73 LEU QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 75 LYS QB 15 no 100.0 100.0 2.872 2.872 0.000 13 4 no 0.017 0 0
1 77 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QD 23 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.154 0 0
1 78 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 78 GLN QE 93 no 100.0 99.7 1.178 1.182 0.004 2 0 no 0.199 0 0
1 79 GLU QB 7 no 100.0 96.9 0.147 0.152 0.005 18 4 no 0.186 0 0
1 79 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.071 0 0
1 81 MET QB 12 no 100.0 99.9 3.758 3.763 0.004 15 4 no 0.085 0 0
1 81 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QG 50 no 100.0 99.9 1.031 1.032 0.001 7 0 no 0.070 0 0
1 87 SER QB 35 no 85.0 99.8 0.124 0.124 0.000 9 2 no 0.056 0 0
1 88 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 88 MET QG 90 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.144 0 0
1 89 SER QB 63 no 100.0 99.9 1.290 1.291 0.001 5 0 no 0.053 0 0
1 94 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QB 62 no 70.0 100.0 0.085 0.085 0.000 5 0 no 0.000 0 0
1 95 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 MET QB 21 no 100.0 95.5 0.152 0.160 0.007 12 2 no 0.119 0 0
1 98 ILE QG 10 no 100.0 98.7 0.915 0.927 0.012 17 4 no 0.118 0 0
1 99 GLN QB 30 no 100.0 99.6 0.397 0.399 0.001 10 0 no 0.089 0 0
1 99 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QG 20 no 100.0 99.5 1.080 1.086 0.006 12 1 no 0.135 0 0
1 100 LEU QD 22 no 100.0 100.0 12.060 12.063 0.003 12 3 no 0.078 0 0
1 101 ILE QG 37 no 90.0 99.7 1.458 1.462 0.004 8 0 no 0.104 0 0
1 102 VAL QG 3 no 100.0 99.9 9.516 9.521 0.005 27 6 no 0.115 0 0
1 104 ARG QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 106 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 6 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
2 10 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
2 12 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
2 12 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 GLU QB 52 no 100.0 98.5 1.084 1.101 0.016 6 0 no 0.260 0 0
2 14 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.076 0 0
2 14 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.100 0 0
2 15 ILE QG 29 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.041 0 0
2 16 ILE QG 14 no 100.0 0.0 0.000 0.016 0.016 14 8 no 0.131 0 0
stop_
save_
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