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 |
|
|
594898 |
2n5h   |
25716 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.681
_Stereo_assign_list.Total_e_high_states 93.558
_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 3 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.178 0 0
1 6 VAL QG 53 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.117 0 0
1 7 LYS QB 3 no 100.0 99.6 3.981 3.999 0.018 20 4 no 0.241 0 0
1 7 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QE 55 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.234 0 0
1 9 LYS QB 20 no 100.0 98.9 0.740 0.748 0.008 12 3 no 0.171 0 0
1 9 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 10 ILE QG 24 no 100.0 100.0 2.375 2.375 0.000 11 2 no 0.051 0 0
1 11 ARG QB 61 no 100.0 96.7 1.278 1.321 0.043 5 1 no 0.348 0 0
1 11 ARG QD 102 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.093 0 0
1 11 ARG QG 23 no 100.0 99.2 0.687 0.692 0.005 11 2 no 0.244 0 0
1 11 ARG QH1 27 no 100.0 99.3 2.151 2.166 0.015 11 7 no 0.200 0 0
1 12 ARG QB 28 no 100.0 99.2 1.628 1.641 0.013 10 2 no 0.200 0 0
1 12 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TYR QB 17 no 100.0 99.5 2.523 2.535 0.013 12 0 no 0.149 0 0
1 15 MET QG 2 no 100.0 99.7 1.249 1.253 0.004 21 7 no 0.115 0 0
1 16 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 33 no 100.0 99.8 5.041 5.053 0.012 9 1 no 0.182 0 0
1 18 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.096 0 0
1 18 LEU QD 6 no 100.0 0.0 0.000 0.013 0.013 20 12 no 0.286 0 0
1 19 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 40 no 100.0 99.6 2.836 2.847 0.010 8 3 no 0.160 0 0
1 21 PRO QB 97 no 100.0 100.0 1.538 1.538 0.000 2 0 no 0.066 0 0
1 21 PRO QD 35 no 100.0 99.3 3.033 3.056 0.023 9 5 no 0.265 0 0
1 22 SER QB 101 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.088 0 0
1 24 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 27 GLU QB 18 no 100.0 99.4 3.682 3.703 0.020 12 1 no 0.315 0 0
1 28 LEU QB 9 no 100.0 99.7 3.156 3.165 0.008 17 5 no 0.125 0 0
1 28 LEU QD 13 no 100.0 0.0 0.000 0.025 0.025 16 6 no 0.266 0 0
1 29 ASP QB 51 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.109 0 0
1 31 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 50 no 100.0 99.6 3.444 3.458 0.014 6 0 no 0.188 0 0
1 33 PRO QD 32 no 100.0 96.7 0.702 0.726 0.024 9 0 no 0.228 0 0
1 33 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 34 LEU QB 10 no 90.0 98.8 0.952 0.964 0.012 17 6 no 0.174 0 0
1 34 LEU QD 30 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.290 0 0
1 35 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 LEU QD 7 no 100.0 0.0 0.000 0.010 0.010 20 14 no 0.169 0 0
1 36 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 36 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 ILE QG 15 no 100.0 98.6 0.396 0.401 0.006 13 2 no 0.079 0 0
1 40 LEU QB 54 no 20.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 40 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 43 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 44 ASN QB 83 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.265 0 0
1 44 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 VAL QG 48 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.402 0 0
1 47 LYS QB 92 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.239 0 0
1 47 LYS QD 91 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.215 0 0
1 47 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 26 no 100.0 96.3 0.596 0.619 0.023 11 4 no 0.254 0 0
1 48 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.126 0 0
1 49 MET QG 38 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.197 0 0
1 50 VAL QG 14 no 100.0 99.8 9.492 9.511 0.019 14 2 no 0.184 0 0
1 51 TYR QB 8 no 100.0 97.8 2.467 2.522 0.054 17 3 no 0.330 0 0
1 52 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 53 ARG QG 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.183 0 0
1 54 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 55 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 56 MET QG 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.168 0 0
1 58 VAL QG 16 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.141 0 0
1 59 SER QB 68 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.132 0 0
1 61 PRO QD 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.101 0 0
1 61 PRO QG 34 no 100.0 99.8 2.999 3.004 0.005 9 4 no 0.158 0 0
1 64 HIS QB 67 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.222 0 0
1 65 ILE QG 37 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.309 0 0
1 67 GLY QA 82 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.169 0 0
1 68 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 31 no 100.0 99.8 2.273 2.278 0.004 10 6 no 0.134 0 0
1 71 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 36 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.141 0 0
1 72 ASP QB 64 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.301 0 0
1 73 LEU QB 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.202 0 0
1 73 LEU QD 19 no 5.0 0.0 0.000 0.033 0.033 12 2 no 0.336 0 0
1 74 ASN QB 29 no 100.0 0.0 0.000 0.016 0.016 10 4 no 0.226 0 0
1 74 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.085 0 0
1 76 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 77 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ARG QG 22 no 100.0 99.8 0.916 0.918 0.002 11 0 no 0.089 0 0
1 80 VAL QG 1 no 100.0 99.9 24.694 24.727 0.034 27 3 no 0.458 0 0
1 81 GLU QB 60 no 95.0 100.0 0.554 0.554 0.000 5 0 no 0.000 0 0
1 81 GLU QG 45 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.195 0 0
1 82 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QE 81 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.126 0 0
1 82 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 4 no 100.0 99.5 3.428 3.446 0.018 20 6 no 0.291 0 0
1 83 LEU QD 5 no 100.0 0.0 0.000 0.019 0.019 20 12 no 0.309 0 0
1 84 LYS QB 11 no 100.0 99.8 1.775 1.778 0.003 16 1 no 0.194 0 0
1 84 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QB 59 no 100.0 99.6 0.499 0.500 0.002 5 0 no 0.105 0 0
1 86 GLU QG 42 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.130 0 0
1 89 LEU QB 25 no 100.0 99.8 1.790 1.795 0.004 11 4 no 0.087 0 0
1 89 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.139 0 0
1 90 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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