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 |
|
|
642217 |
6pri   |
30634 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pri
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.539
_Stereo_assign_list.Total_e_high_states 231.136
_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 4 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 TYR QD 30 no 100.0 99.4 12.116 12.191 0.075 8 4 no 0.474 0 0
1 9 TYR QE 26 no 100.0 98.9 11.043 11.161 0.118 9 4 no 0.493 0 0
1 24 GLN QG 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.164 0 0
1 26 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QD 45 no 100.0 100.0 24.353 24.354 0.001 6 3 no 0.080 0 0
1 27 TYR QE 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LEU QB 13 no 100.0 99.7 3.406 3.415 0.009 14 3 no 0.137 0 0
1 30 LEU QD 2 no 100.0 99.8 7.550 7.563 0.013 38 18 no 0.170 0 0
1 32 VAL QG 3 no 100.0 100.0 31.227 31.228 0.001 35 5 no 0.118 0 0
1 33 PRO QB 14 no 100.0 98.8 1.248 1.263 0.016 14 6 no 0.140 0 0
1 33 PRO QD 5 no 100.0 99.8 5.391 5.402 0.011 20 5 no 0.173 0 0
1 33 PRO QG 68 no 100.0 100.0 2.499 2.499 0.000 2 0 no 0.033 0 0
1 35 PRO QD 18 no 100.0 99.4 1.983 1.995 0.012 13 4 no 0.180 0 0
1 36 ILE QG 11 no 100.0 98.4 0.541 0.550 0.009 15 5 no 0.173 0 0
1 38 VAL QG 12 no 100.0 100.0 9.032 9.032 0.000 14 0 no 0.000 0 0
1 40 GLY QA 39 no 95.0 100.0 0.282 0.282 0.000 6 1 no 0.032 0 0
1 42 LYS QB 16 no 100.0 100.0 2.079 2.080 0.001 13 0 no 0.105 0 0
1 42 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 35 no 100.0 99.8 0.345 0.345 0.001 7 0 no 0.108 0 0
1 43 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.080 0 0
1 44 ARG QB 23 no 100.0 100.0 0.205 0.205 0.000 10 1 no 0.018 0 0
1 48 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 LEU QD 48 no 100.0 100.0 0.425 0.425 0.000 5 2 no 0.000 0 0
1 49 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QB 36 no 90.0 100.0 0.465 0.465 0.000 7 1 no 0.033 0 0
1 52 VAL QG 21 no 100.0 100.0 2.959 2.961 0.001 11 0 no 0.146 0 0
1 53 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 54 VAL QG 56 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.170 0 0
1 57 PRO QB 44 no 100.0 100.0 0.241 0.241 0.000 6 3 no 0.000 0 0
1 57 PRO QD 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 57 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QB 29 no 100.0 98.9 0.190 0.192 0.002 8 2 no 0.150 0 0
1 58 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 ARG QB 61 no 50.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 59 ARG QG 71 no 100.0 94.4 0.755 0.800 0.045 2 2 no 0.402 0 0
1 61 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 7 no 100.0 99.5 3.894 3.913 0.019 17 5 no 0.219 0 0
1 64 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LYS QB 22 no 100.0 100.0 0.881 0.881 0.000 11 4 no 0.045 0 0
1 65 LYS QD 19 no 100.0 99.8 2.293 2.299 0.006 12 4 no 0.177 0 0
1 65 LYS QG 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 66 LEU QB 20 no 100.0 100.0 0.196 0.196 0.000 12 9 no 0.026 0 0
1 66 LEU QD 4 no 100.0 98.9 10.479 10.592 0.113 25 11 no 0.493 0 0
1 67 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 ARG QG 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 68 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 LEU QD 6 no 100.0 99.9 9.820 9.834 0.014 20 9 no 0.224 0 0
1 69 LYS QB 34 no 100.0 99.8 0.546 0.547 0.001 7 0 no 0.102 0 0
1 69 LYS QG 33 no 90.0 99.7 0.099 0.100 0.000 7 0 no 0.082 0 0
1 70 GLY QA 41 no 100.0 100.0 0.135 0.135 0.000 6 2 no 0.000 0 0
1 71 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 28 no 100.0 100.0 3.274 3.275 0.000 8 2 no 0.056 0 0
1 74 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QB 74 no 85.0 100.0 0.374 0.374 0.000 1 0 no 0.000 0 0
1 78 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 79 ARG QG 59 no 100.0 98.4 0.639 0.649 0.011 3 0 no 0.279 0 0
1 80 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 82 LEU QB 25 no 100.0 100.0 2.367 2.367 0.000 10 3 no 0.000 0 0
1 82 LEU QD 9 no 100.0 99.9 10.031 10.042 0.011 16 3 no 0.160 0 0
1 83 TYR QB 47 no 40.0 100.0 0.073 0.073 0.000 5 1 no 0.000 0 0
1 83 TYR QD 40 no 100.0 100.0 21.421 21.425 0.003 6 2 no 0.208 0 0
1 83 TYR QE 32 no 100.0 100.0 13.829 13.833 0.003 7 0 no 0.129 0 0
1 84 LEU QB 10 no 100.0 100.0 0.458 0.458 0.000 16 10 no 0.026 0 0
1 84 LEU QD 8 no 100.0 100.0 7.480 7.482 0.003 17 8 no 0.120 0 0
1 86 VAL QG 1 no 100.0 99.9 19.992 20.002 0.011 41 11 no 0.250 0 0
1 87 ARG QB 15 no 100.0 100.0 0.436 0.436 0.000 13 0 no 0.000 0 0
1 87 ARG QG 31 no 85.0 98.6 0.010 0.010 0.000 7 0 no 0.052 0 0
1 88 ILE QG 17 no 100.0 99.5 3.530 3.547 0.018 13 1 no 0.194 0 0
stop_
save_
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