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 |
|
|
587558 |
2mt4   |
25148 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mt4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.033
_Stereo_assign_list.Total_e_high_states 186.709
_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 5 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 6 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 6 LEU QD 5 no 100.0 100.0 6.458 6.458 0.000 27 7 no 0.009 0 0
1 7 ASP QB 24 no 100.0 100.0 1.603 1.603 0.000 14 1 no 0.008 0 0
1 9 LEU QB 33 no 100.0 100.0 1.198 1.198 0.000 12 5 no 0.022 0 0
1 9 LEU QD 7 no 100.0 100.0 9.979 9.980 0.000 21 4 no 0.012 0 0
1 11 ILE QG 44 no 100.0 100.0 4.063 4.063 0.000 9 0 no 0.009 0 0
1 12 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 LEU QD 8 no 100.0 100.0 19.156 19.156 0.000 20 3 no 0.049 0 0
1 15 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 43 no 100.0 100.0 1.050 1.050 0.000 9 0 no 0.000 0 0
1 25 GLU QB 35 no 100.0 100.0 6.038 6.038 0.000 11 0 no 0.020 0 0
1 25 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 27 ILE QG 22 no 100.0 100.0 2.392 2.392 0.000 15 4 no 0.048 0 0
1 28 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 21 no 100.0 100.0 0.668 0.668 0.000 15 4 no 0.020 0 0
1 31 LEU QD 25 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.105 0 0
1 32 ILE QG 46 no 100.0 99.7 0.601 0.603 0.002 8 1 no 0.060 0 0
1 35 TYR QB 13 no 100.0 100.0 3.423 3.424 0.001 18 2 no 0.046 0 0
1 37 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 45 no 100.0 100.0 2.054 2.054 0.000 8 0 no 0.001 0 0
1 41 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 1 no 100.0 100.0 26.067 26.068 0.000 39 3 no 0.044 0 0
1 46 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 48 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 49 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 LEU QD 26 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.056 0 0
1 50 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 50 ASN QD 53 no 100.0 100.0 3.078 3.078 0.001 7 0 no 0.108 0 0
1 52 GLU QB 60 no 95.0 99.5 0.406 0.408 0.002 6 0 no 0.194 0 0
1 52 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 54 GLY QA 49 no 100.0 100.0 2.036 2.036 0.000 8 4 no 0.021 0 0
1 55 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 61 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 34 no 100.0 100.0 2.969 2.969 0.000 11 0 no 0.000 0 0
1 62 LYS QG 54 no 100.0 100.0 4.984 4.984 0.000 7 1 no 0.006 0 0
1 63 ASP QB 32 no 100.0 100.0 2.284 2.284 0.000 12 2 no 0.000 0 0
1 64 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.018 0 0
1 65 VAL QG 2 no 100.0 100.0 26.677 26.678 0.002 33 8 no 0.080 0 0
1 67 GLU QB 59 no 100.0 100.0 2.028 2.028 0.000 6 0 no 0.000 0 0
1 68 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.038 0 0
1 69 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 20 no 100.0 99.9 1.300 1.301 0.001 15 4 no 0.097 0 0
1 71 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 18 no 100.0 100.0 3.572 3.574 0.002 16 6 no 0.080 0 0
1 73 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 20 10 no 0.047 0 0
1 74 GLU QB 6 no 100.0 99.9 2.903 2.907 0.004 22 9 no 0.080 0 0
1 74 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ILE QG 9 no 100.0 100.0 1.190 1.191 0.000 20 6 no 0.030 0 0
1 76 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 ILE QG 16 no 100.0 100.0 1.158 1.158 0.000 16 2 no 0.008 0 0
1 78 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 GLU QB 29 no 100.0 100.0 4.866 4.866 0.000 13 2 no 0.014 0 0
1 79 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 81 GLN QB 31 no 100.0 100.0 0.559 0.559 0.000 12 2 no 0.000 0 0
1 81 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.012 0 0
1 81 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.021 0 0
1 83 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 HIS QB 28 no 100.0 100.0 1.117 1.117 0.000 13 0 no 0.021 0 0
1 85 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 36 no 100.0 99.9 1.233 1.234 0.001 11 2 no 0.039 0 0
1 88 MET QB 52 no 100.0 100.0 1.044 1.044 0.000 7 0 no 0.007 0 0
1 89 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 92 VAL QG 11 no 100.0 100.0 1.421 1.421 0.000 18 0 no 0.008 0 0
1 93 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.009 0 0
1 94 GLU QG 15 no 100.0 100.0 1.614 1.614 0.000 16 0 no 0.000 0 0
1 95 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 97 VAL QG 4 no 100.0 100.0 11.195 11.196 0.001 27 5 no 0.046 0 0
1 99 PRO QB 67 no 100.0 100.0 2.261 2.261 0.000 4 0 no 0.000 0 0
1 99 PRO QD 39 no 100.0 100.0 1.202 1.202 0.000 10 1 no 0.002 0 0
1 99 PRO QG 30 no 100.0 99.8 0.741 0.743 0.002 12 1 no 0.071 0 0
1 100 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PHE QB 66 no 100.0 99.8 0.359 0.359 0.001 5 1 no 0.044 0 0
1 105 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 GLN QB 51 no 100.0 100.0 1.099 1.099 0.000 7 0 no 0.006 0 0
1 108 GLN QG 55 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.216 0 0
1 111 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QB 41 no 100.0 100.0 1.882 1.883 0.001 10 3 no 0.098 0 0
1 112 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 112 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.059 0 0
1 113 VAL QG 3 no 100.0 100.0 13.567 13.572 0.005 29 6 no 0.115 0 0
1 114 VAL QG 23 no 100.0 100.0 3.181 3.181 0.000 14 1 no 0.007 0 0
1 118 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 123 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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