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 |
|
|
411512 |
2apn   |
5963 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2apn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.839
_Stereo_assign_list.Total_e_high_states 89.186
_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 ILE QG 72 no 90.0 27.8 0.003 0.011 0.008 4 0 no 0.106 0 0
1 7 VAL QG 76 no 100.0 99.6 1.372 1.377 0.005 3 0 no 0.313 0 0
1 8 PRO QD 84 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 9 LEU QB 54 no 100.0 89.2 0.009 0.010 0.001 6 0 no 0.056 0 0
1 9 LEU QD 53 no 100.0 99.6 0.689 0.692 0.003 6 0 no 0.077 0 0
1 11 PHE QB 28 no 100.0 98.0 0.347 0.354 0.007 8 0 no 0.123 0 0
1 17 ASN QB 20 no 100.0 99.6 1.734 1.741 0.007 11 4 no 0.110 0 0
1 17 ASN QD 4 no 100.0 96.6 1.154 1.194 0.041 21 5 no 0.180 0 0
1 19 VAL QG 38 no 100.0 100.0 0.070 0.070 0.000 7 0 no 0.015 0 0
1 22 LEU QD 52 no 100.0 100.0 2.476 2.477 0.001 6 0 no 0.050 0 0
1 23 ILE QG 51 no 100.0 98.8 3.359 3.398 0.039 6 0 no 0.178 0 0
1 25 GLU QB 71 no 100.0 99.7 0.296 0.297 0.001 4 0 no 0.058 0 0
1 28 ASN QB 18 no 100.0 98.5 0.869 0.882 0.013 12 4 no 0.114 0 0
1 28 ASN QD 1 no 100.0 96.0 0.775 0.807 0.032 35 8 no 0.167 0 0
1 30 ASP QB 70 no 100.0 98.7 0.104 0.105 0.001 4 0 no 0.053 0 0
1 31 LEU QB 7 no 100.0 99.1 4.464 4.507 0.043 17 2 no 0.162 0 0
1 31 LEU QD 11 no 100.0 100.0 12.852 12.852 0.000 14 2 no 0.000 0 0
1 32 LYS QE 85 no 15.0 91.1 0.025 0.028 0.002 2 2 no 0.126 0 0
1 33 LEU QD 15 no 100.0 100.0 0.015 0.015 0.000 12 0 no 0.000 0 0
1 35 VAL QG 12 no 100.0 100.0 0.914 0.914 0.000 13 0 no 0.000 0 0
1 36 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ILE QG 75 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.083 0 0
1 39 GLY QA 23 no 80.0 99.7 0.790 0.792 0.003 10 3 no 0.170 0 0
1 40 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 83 no 10.0 100.0 0.013 0.013 0.000 2 0 no 0.009 0 0
1 44 GLY QA 68 no 100.0 100.0 0.435 0.435 0.000 4 0 no 0.037 0 0
1 46 GLN QB 17 no 90.0 99.9 0.034 0.034 0.000 12 4 no 0.013 0 0
1 46 GLN QE 9 no 100.0 99.5 2.561 2.574 0.013 17 7 no 0.132 0 0
1 47 TYR QB 19 no 100.0 99.5 0.469 0.471 0.002 11 0 no 0.081 0 0
1 48 GLY QA 61 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.046 0 0
1 49 PHE QB 60 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.089 0 0
1 52 ASP QB 22 no 100.0 99.9 0.581 0.582 0.001 10 0 no 0.068 0 0
1 53 GLU QG 67 no 100.0 98.7 0.233 0.236 0.003 4 0 no 0.088 0 0
1 54 LYS QB 29 no 100.0 98.8 0.752 0.761 0.009 8 1 no 0.151 0 0
1 55 VAL QG 37 no 60.0 29.5 0.076 0.257 0.181 7 0 no 0.719 0 7
1 56 ASN QB 24 no 90.0 100.0 0.167 0.168 0.000 9 4 no 0.018 0 0
1 56 ASN QD 5 no 100.0 99.5 2.236 2.247 0.011 21 7 no 0.162 0 0
1 58 GLY QA 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 59 ASP QB 16 no 95.0 61.1 0.157 0.258 0.100 12 2 no 0.487 0 0
1 60 LEU QB 74 no 100.0 99.8 0.844 0.846 0.002 3 0 no 0.085 0 0
1 60 LEU QD 65 no 100.0 100.0 4.889 4.889 0.000 4 0 no 0.000 0 0
1 62 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 GLU QB 39 no 100.0 98.7 1.515 1.536 0.021 7 1 no 0.135 0 0
1 64 LYS QB 36 no 100.0 17.4 0.000 0.001 0.001 7 0 no 0.090 0 0
1 65 SER QB 58 no 100.0 97.5 0.390 0.400 0.010 5 0 no 0.166 0 0
1 66 GLY QA 55 no 100.0 99.4 2.101 2.115 0.013 6 1 no 0.152 0 0
1 67 VAL QG 27 no 100.0 100.0 1.478 1.478 0.000 8 0 no 0.000 0 0
1 68 GLN QE 2 no 100.0 99.6 4.937 4.958 0.020 25 7 no 0.146 0 0
1 68 GLN QG 73 no 50.0 11.6 0.000 0.004 0.003 4 2 no 0.115 0 0
1 69 LEU QD 57 no 70.0 99.2 0.328 0.331 0.003 5 0 no 0.152 0 0
1 70 VAL QG 77 no 100.0 100.0 3.782 3.782 0.000 3 2 no 0.000 0 0
1 71 ILE QG 49 no 100.0 99.9 0.006 0.006 0.000 6 0 no 0.125 0 0
1 72 ASP QB 64 no 70.0 87.3 0.074 0.085 0.011 4 0 no 0.180 0 0
1 73 PRO QD 35 no 100.0 97.4 0.520 0.534 0.014 7 0 no 0.125 0 0
1 74 MET QG 41 no 100.0 98.2 0.125 0.127 0.002 7 2 no 0.100 0 0
1 76 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LEU QD 40 no 100.0 100.0 4.441 4.441 0.000 7 2 no 0.000 0 0
1 77 GLN QE 3 no 100.0 98.7 3.326 3.370 0.044 23 4 no 0.181 0 0
1 78 TYR QB 47 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 79 LEU QB 26 no 100.0 97.2 0.662 0.681 0.019 8 0 no 0.126 0 0
1 79 LEU QD 34 no 100.0 100.0 1.460 1.460 0.000 7 0 no 0.000 0 0
1 80 ILE QG 25 no 100.0 99.2 2.352 2.371 0.020 8 0 no 0.195 0 0
1 81 GLY QA 63 no 100.0 98.6 0.194 0.197 0.003 4 0 no 0.103 0 0
1 82 GLY QA 46 no 100.0 100.0 0.046 0.046 0.000 6 0 no 0.000 0 0
1 84 VAL QG 45 no 100.0 100.0 1.213 1.213 0.000 6 0 no 0.000 0 0
1 85 ASP QB 21 no 100.0 68.3 0.013 0.019 0.006 10 0 no 0.187 0 0
1 86 TYR QB 10 no 100.0 94.3 0.128 0.136 0.008 15 0 no 0.147 0 0
1 89 GLY QA 33 no 75.0 99.4 0.091 0.091 0.001 7 0 no 0.059 0 0
1 90 LEU QB 44 no 20.0 85.1 0.071 0.083 0.012 6 0 no 0.222 0 0
1 90 LEU QD 62 no 75.0 67.7 0.085 0.126 0.041 4 0 no 0.497 0 0
1 91 GLU QB 82 no 30.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
1 92 GLY QA 32 no 10.0 51.1 0.001 0.001 0.001 7 0 no 0.120 0 0
1 95 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 VAL QG 13 no 100.0 100.0 4.804 4.804 0.000 13 1 no 0.000 0 0
1 98 ASN QD 6 no 100.0 99.5 2.901 2.915 0.014 19 0 no 0.203 0 0
1 99 ASN QB 56 no 100.0 38.8 0.001 0.001 0.001 6 2 no 0.078 0 0
1 99 ASN QD 14 no 100.0 98.6 0.440 0.446 0.006 13 5 no 0.155 0 0
1 100 PRO QB 81 no 100.0 100.0 0.802 0.802 0.000 2 0 no 0.070 0 0
1 100 PRO QD 31 no 100.0 99.7 0.928 0.930 0.002 8 4 no 0.133 0 0
1 101 ASN QB 30 no 80.0 99.1 0.012 0.012 0.000 8 4 no 0.046 0 0
1 101 ASN QD 8 no 100.0 99.3 3.206 3.228 0.022 17 6 no 0.354 0 0
1 109 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 42 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.101 0 0
1 114 ILE QG 78 no 100.0 99.9 0.100 0.100 0.000 2 0 no 0.020 0 0
stop_
save_
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