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 |
|
|
617059 |
2ndh   |
26061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ndh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.227
_Stereo_assign_list.Total_e_high_states 98.860
_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 9 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 VAL QG 1 no 100.0 100.0 18.257 18.257 0.000 32 7 no 0.049 0 0
1 11 CYS QB 10 no 100.0 100.0 2.938 2.938 0.000 12 1 no 0.023 0 0
1 12 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.034 0 0
1 13 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 18 ASP QB 5 no 100.0 99.9 2.306 2.309 0.002 16 2 no 0.063 0 0
1 19 LEU QB 33 no 100.0 100.0 2.649 2.649 0.000 7 2 no 0.031 0 0
1 19 LEU QD 51 no 100.0 100.0 3.845 3.845 0.000 5 2 no 0.095 0 0
1 20 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 26 no 100.0 100.0 2.546 2.546 0.000 8 0 no 0.022 0 0
1 23 GLN QG 25 no 100.0 99.7 2.713 2.722 0.009 8 0 no 0.132 0 0
1 24 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 27 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 19 no 0.0 0.0 0.000 0.010 0.010 10 0 no 0.119 0 0
1 30 GLU QB 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.160 0 0
1 30 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.010 0 0
1 35 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.075 0 0
1 43 ARG QB 49 no 85.0 100.0 1.230 1.230 0.000 5 0 no 0.011 0 0
1 43 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.191 0 0
1 62 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 64 CYS QB 29 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.189 0 0
1 65 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 16 no 100.0 100.0 2.119 2.120 0.001 11 1 no 0.063 0 0
1 68 LEU QD 2 no 100.0 100.0 8.655 8.658 0.003 27 4 no 0.092 0 0
1 69 ILE QG 20 no 100.0 100.0 0.414 0.414 0.000 9 0 no 0.008 0 0
1 71 PRO QB 58 no 100.0 100.0 0.419 0.419 0.000 4 0 no 0.000 0 0
1 74 LEU QB 23 no 100.0 99.8 2.554 2.558 0.004 8 0 no 0.116 0 0
1 75 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 76 ASP QB 70 no 100.0 100.0 2.024 2.024 0.000 3 0 no 0.015 0 0
1 77 PRO QB 69 no 100.0 100.0 0.406 0.406 0.000 3 0 no 0.000 0 0
1 77 PRO QG 82 no 100.0 100.0 2.513 2.513 0.000 2 0 no 0.008 0 0
1 80 LYS QB 31 no 100.0 100.0 4.741 4.742 0.000 7 0 no 0.044 0 0
1 80 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 80 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 80 LYS QG 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.037 0 0
1 81 TYR QB 48 no 100.0 100.0 1.584 1.584 0.000 5 0 no 0.000 0 0
1 82 GLN QB 50 no 100.0 100.0 1.002 1.002 0.000 5 2 no 0.020 0 0
1 83 MET QB 28 no 100.0 99.9 2.904 2.906 0.002 8 3 no 0.093 0 0
1 83 MET QG 4 no 100.0 99.8 1.176 1.178 0.003 17 2 no 0.067 0 0
1 84 LEU QB 8 no 100.0 99.9 2.597 2.598 0.001 13 5 no 0.064 0 0
1 84 LEU QD 46 no 100.0 0.0 0.000 0.117 0.117 6 4 no 0.393 0 0
1 85 GLN QB 40 no 100.0 100.0 1.242 1.242 0.000 6 2 no 0.000 0 0
1 85 GLN QE 17 no 100.0 99.6 2.943 2.954 0.011 11 5 no 0.093 0 0
1 85 GLN QG 7 no 100.0 98.5 0.394 0.400 0.006 13 3 no 0.181 0 0
1 87 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 LEU QD 3 no 100.0 100.0 7.967 7.968 0.001 20 7 no 0.037 0 0
1 89 GLU QB 42 no 100.0 100.0 7.358 7.359 0.001 6 3 no 0.052 0 0
1 89 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 100 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.071 0 0
1 100 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.026 0 0
1 104 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 109 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 111 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PRO QD 78 no 100.0 100.0 1.160 1.160 0.000 2 0 no 0.005 0 0
1 112 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 113 LEU QB 43 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 113 LEU QD 12 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.088 0 0
1 119 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.097 0 0
1 120 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QB 87 no 100.0 100.0 0.339 0.339 0.000 1 0 no 0.000 0 0
1 129 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 129 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 130 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 VAL QG 36 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.146 0 0
1 132 LYS QG 32 no 100.0 99.9 2.178 2.181 0.002 7 2 no 0.145 0 0
1 133 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 21 no 100.0 100.0 2.401 2.402 0.001 9 1 no 0.064 0 0
1 136 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 MET QG 27 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.134 0 0
1 137 ARG QD 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 137 ARG QG 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.143 0 0
1 138 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 139 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 139 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.106 0 0
1 140 GLN QB 18 no 100.0 99.9 3.056 3.060 0.004 10 0 no 0.070 0 0
1 142 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 142 LEU QD 6 no 100.0 0.0 0.000 0.030 0.030 16 4 no 0.242 0 0
stop_
save_
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