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 |
|
|
573458 |
2mk2   |
19749 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.204
_Stereo_assign_list.Total_e_high_states 89.623
_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 13 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 14 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 HIS QB 32 no 0.0 0.0 0.000 0.005 0.005 10 8 no 0.172 0 0
1 18 LEU QB 29 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.096 0 0
1 18 LEU QD 9 no 100.0 98.9 0.843 0.852 0.010 24 8 no 0.179 0 0
1 19 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 LEU QB 30 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.160 0 0
1 27 LEU QD 11 no 85.0 100.0 1.126 1.126 0.000 21 4 no 0.035 0 0
1 29 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLY QA 70 no 80.0 99.5 0.613 0.616 0.003 4 4 no 0.120 0 0
1 32 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLY QA 68 no 10.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 SER QB 26 no 95.0 98.1 1.170 1.193 0.023 13 6 no 0.269 0 0
1 36 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 37 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 7 no 100.0 99.9 6.239 6.243 0.004 26 4 no 0.171 0 0
1 38 VAL QG 4 no 100.0 99.9 5.313 5.316 0.003 33 7 no 0.171 0 0
1 39 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.190 0 0
1 40 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 42 no 75.0 99.2 0.320 0.322 0.003 6 0 no 0.158 0 0
1 42 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QB 19 no 90.0 100.0 0.173 0.173 0.000 15 8 no 0.015 0 0
1 50 LEU QD 3 no 100.0 100.0 7.343 7.344 0.001 35 18 no 0.094 0 0
1 51 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 VAL QG 2 no 100.0 99.9 13.444 13.456 0.012 36 16 no 0.270 0 0
1 53 LEU QB 14 no 100.0 99.7 2.860 2.867 0.007 17 8 no 0.197 0 0
1 53 LEU QD 6 no 100.0 100.0 17.629 17.634 0.006 27 6 no 0.123 0 0
1 54 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 56 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 10 no 100.0 99.9 2.387 2.390 0.003 23 2 no 0.160 0 0
1 59 HIS QB 17 no 0.0 0.0 0.000 0.002 0.002 16 8 no 0.141 0 0
1 61 TYR QB 15 no 100.0 99.7 0.656 0.658 0.002 17 9 no 0.155 0 0
1 62 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.091 0 0
1 62 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 61 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.129 0 0
1 64 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 LEU QD 24 no 95.0 99.8 4.517 4.525 0.008 13 4 no 0.238 0 0
1 65 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 66 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 71 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 LEU QD 23 no 30.0 99.0 0.076 0.077 0.001 13 4 no 0.108 0 0
1 73 VAL QG 16 no 90.0 99.6 2.871 2.881 0.010 16 6 no 0.277 0 0
1 74 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 92 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.112 0 0
1 77 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 80 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 VAL QG 33 no 95.0 97.2 0.351 0.361 0.010 9 2 no 0.279 0 0
1 82 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 82 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 PHE QB 31 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.185 0 0
1 85 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 18 no 80.0 100.0 1.373 1.374 0.000 15 4 no 0.067 0 0
1 88 GLY QA 50 no 100.0 100.0 1.092 1.092 0.000 5 0 no 0.020 0 0
1 89 GLU QB 21 no 90.0 98.8 0.206 0.208 0.002 14 2 no 0.185 0 0
1 90 LEU QB 13 no 95.0 100.0 0.243 0.243 0.000 19 9 no 0.000 0 0
1 90 LEU QD 12 no 100.0 99.5 2.379 2.390 0.011 20 6 no 0.230 0 0
1 91 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QB 37 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.120 0 0
1 93 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.051 0 0
1 94 TYR QB 25 no 15.0 90.9 0.007 0.007 0.001 13 6 no 0.081 0 0
1 96 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 97 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QG 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.203 0 0
1 100 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LEU QB 34 no 80.0 99.0 0.351 0.354 0.003 9 4 no 0.202 0 0
1 101 LEU QD 5 no 100.0 99.2 1.645 1.659 0.014 31 13 no 0.277 0 0
1 102 VAL QG 8 no 85.0 95.9 0.653 0.682 0.028 26 8 no 0.282 0 0
1 103 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 36 no 100.0 100.0 0.265 0.265 0.000 8 4 no 0.007 0 0
1 105 LEU QD 1 no 100.0 100.0 9.029 9.029 0.000 38 16 no 0.019 0 0
1 106 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 107 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 109 VAL QG 22 no 100.0 99.7 4.247 4.258 0.011 13 4 no 0.269 0 0
stop_
save_
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