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 |
|
|
631588 |
6e26   |
30492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e26
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.290
_Stereo_assign_list.Total_e_high_states 121.116
_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 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TRP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 38 no 100.0 99.5 5.610 5.636 0.026 9 0 no 0.465 0 0
1 14 LEU QB 40 no 100.0 100.0 0.045 0.045 0.000 9 3 no 0.000 0 0
1 14 LEU QD 4 no 100.0 99.8 9.524 9.547 0.023 23 8 no 0.402 0 0
1 15 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PHE QB 13 no 85.0 95.1 0.656 0.690 0.034 18 6 no 0.408 0 0
1 18 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 ARG QG 70 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.304 0 0
1 19 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 28 no 95.0 100.0 0.087 0.087 0.000 13 7 no 0.000 0 0
1 21 LEU QD 5 no 100.0 98.9 3.354 3.390 0.037 23 10 no 0.404 0 0
1 23 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 VAL QG 25 no 100.0 100.0 8.286 8.286 0.000 13 2 no 0.000 0 0
1 25 ILE QG 26 no 100.0 100.0 1.811 1.811 0.000 13 3 no 0.045 0 0
1 26 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 PRO QD 16 no 90.0 99.9 0.504 0.504 0.001 16 7 no 0.076 0 0
1 27 PRO QG 35 no 100.0 99.2 1.047 1.055 0.008 10 4 no 0.200 0 0
1 29 ARG QD 68 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.342 0 0
1 29 ARG QG 44 no 25.0 99.3 0.119 0.120 0.001 8 0 no 0.114 0 0
1 30 ILE QG 24 no 95.0 100.0 0.174 0.174 0.000 13 2 no 0.022 0 0
1 32 PRO QD 43 no 100.0 100.0 1.094 1.094 0.000 8 0 no 0.000 0 0
1 32 PRO QG 79 no 100.0 99.2 2.120 2.138 0.018 3 0 no 0.262 0 0
1 33 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 LEU QB 15 no 95.0 100.0 0.123 0.123 0.000 17 5 no 0.000 0 0
1 34 LEU QD 10 no 100.0 99.9 11.102 11.118 0.016 19 5 no 0.216 0 0
1 35 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 40 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 LEU QD 8 no 100.0 99.9 2.848 2.850 0.003 22 8 no 0.108 0 0
1 41 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 43 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 48 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.096 0 0
1 45 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 47 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 48 VAL QG 18 no 100.0 99.9 7.666 7.670 0.004 15 5 no 0.134 0 0
1 49 LEU QB 32 no 100.0 100.0 1.070 1.070 0.000 11 6 no 0.000 0 0
1 49 LEU QD 9 no 100.0 99.8 2.883 2.889 0.006 20 6 no 0.225 0 0
1 50 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 ASP QB 50 no 100.0 0.0 0.000 0.007 0.007 8 6 no 0.363 0 0
1 52 PRO QB 94 no 95.0 97.0 0.169 0.174 0.005 2 0 no 0.326 0 0
1 52 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 PRO QG 93 no 95.0 99.4 0.214 0.216 0.001 2 0 no 0.107 0 0
1 53 ASN QB 109 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.195 0 0
1 54 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LEU QD 21 no 90.0 99.4 1.647 1.658 0.010 14 8 no 0.363 0 0
1 55 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 3 no 100.0 99.9 2.049 2.050 0.001 24 6 no 0.116 0 0
1 62 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 VAL QG 33 no 100.0 100.0 0.873 0.873 0.000 10 0 no 0.000 0 0
1 64 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 LEU QD 39 no 100.0 100.0 4.386 4.386 0.000 9 3 no 0.062 0 0
1 65 LEU QB 46 no 100.0 100.0 1.140 1.140 0.000 8 2 no 0.000 0 0
1 65 LEU QD 14 no 100.0 100.0 1.835 1.836 0.001 18 8 no 0.123 0 0
1 66 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 27 no 100.0 100.0 0.667 0.667 0.000 13 4 no 0.062 0 0
1 68 LEU QD 7 no 100.0 100.0 11.654 11.656 0.001 22 5 no 0.114 0 0
1 69 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 TYR QB 52 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.236 0 0
1 77 VAL QG 23 no 100.0 100.0 1.706 1.706 0.000 13 2 no 0.028 0 0
1 79 PHE QB 31 no 35.0 99.6 0.079 0.080 0.000 12 5 no 0.050 0 0
1 80 LEU QB 30 no 100.0 100.0 1.195 1.195 0.000 12 4 no 0.028 0 0
1 80 LEU QD 45 no 100.0 99.9 0.086 0.086 0.000 8 2 no 0.049 0 0
1 81 GLU QB 37 no 100.0 100.0 0.823 0.823 0.000 9 0 no 0.000 0 0
1 81 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 11 no 100.0 100.0 1.280 1.280 0.000 19 7 no 0.000 0 0
1 83 LEU QD 1 no 100.0 99.6 13.209 13.258 0.049 32 12 no 0.402 0 0
1 84 GLU QB 36 no 100.0 100.0 0.078 0.078 0.000 9 0 no 0.000 0 0
1 84 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LEU QB 22 no 85.0 100.0 0.022 0.022 0.000 13 2 no 0.000 0 0
1 85 LEU QD 20 no 100.0 100.0 3.622 3.622 0.000 14 2 no 0.000 0 0
1 87 TYR QB 19 no 100.0 99.9 0.370 0.371 0.000 15 9 no 0.053 0 0
1 88 PRO QB 80 no 100.0 99.3 0.628 0.633 0.004 3 1 no 0.232 0 0
1 88 PRO QD 57 no 90.0 100.0 0.345 0.345 0.000 5 0 no 0.000 0 0
1 89 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 17 no 100.0 99.9 2.035 2.037 0.002 16 8 no 0.094 0 0
1 90 LEU QD 6 no 100.0 100.0 7.965 7.966 0.001 22 4 no 0.096 0 0
1 91 TYR QB 12 no 100.0 99.9 0.101 0.101 0.000 19 8 no 0.036 0 0
1 92 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 2 no 100.0 99.9 2.526 2.529 0.003 30 11 no 0.131 0 0
1 97 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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