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 |
|
|
634471 |
6gvq   |
34290 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gvq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 544.206
_Stereo_assign_list.Total_e_high_states 1360.326
_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 3 DG Q2 53 no 85.0 3.8 4.259 113.196 108.937 6 0 yes 7.466 80 80
1 5 DG Q2 5 yes 100.0 3.3 10.999 336.799 325.801 16 6 yes 6.621 300 319
2 5 PHE QB 35 no 100.0 99.8 6.972 6.987 0.014 9 3 no 0.131 0 0
2 6 GLU QB 52 no 100.0 99.9 4.362 4.365 0.003 6 0 no 0.082 0 0
2 8 LEU QB 33 no 100.0 100.0 1.081 1.081 0.000 9 1 no 0.000 0 0
2 9 ARG QB 54 no 100.0 99.6 2.769 2.780 0.011 6 3 no 0.130 0 0
2 9 ARG QG 40 no 100.0 99.6 1.903 1.910 0.007 8 0 no 0.156 0 0
2 10 LYS QB 51 no 100.0 100.0 1.688 1.688 0.000 6 0 no 0.037 0 0
2 10 LYS QG 66 no 100.0 100.0 1.973 1.973 0.000 4 0 no 0.011 0 0
2 11 GLU QG 15 no 100.0 100.0 5.618 5.619 0.001 12 0 no 0.058 0 0
2 12 LEU QB 39 no 100.0 100.0 4.189 4.189 0.000 8 0 no 0.013 0 0
2 12 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 13 VAL QG 27 no 100.0 99.9 9.207 9.215 0.008 10 0 no 0.128 0 0
2 14 LYS QG 20 no 100.0 99.8 6.948 6.965 0.016 11 0 no 0.177 0 0
2 15 ARG QD 65 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.239 0 0
2 20 PRO QB 58 no 100.0 100.0 2.958 2.958 0.000 5 1 no 0.037 0 0
2 20 PRO QD 42 no 100.0 100.0 5.779 5.779 0.000 8 1 no 0.036 0 0
2 20 PRO QG 34 no 100.0 100.0 7.455 7.458 0.003 9 2 no 0.091 0 0
2 21 VAL QG 41 no 100.0 100.0 3.895 3.895 0.000 8 1 no 0.000 0 0
2 23 LYS QB 17 no 100.0 100.0 5.538 5.538 0.000 12 2 no 0.000 0 0
2 23 LYS QG 13 no 100.0 99.7 3.885 3.895 0.010 13 3 no 0.122 0 0
2 24 ILE QG 56 no 100.0 98.0 0.466 0.476 0.010 5 0 no 0.109 0 0
2 25 LYS QB 50 no 100.0 100.0 2.329 2.329 0.000 6 0 no 0.035 0 0
2 25 LYS QD 19 no 100.0 99.9 1.685 1.687 0.002 11 0 no 0.064 0 0
2 25 LYS QG 38 no 100.0 97.4 0.369 0.379 0.010 8 0 no 0.140 0 0
2 27 GLU QG 10 no 100.0 99.4 1.743 1.754 0.011 13 0 no 0.183 0 0
2 31 LYS QB 31 no 100.0 100.0 3.680 3.681 0.001 9 0 no 0.074 0 0
2 31 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
2 43 GLU QB 43 no 100.0 99.9 4.896 4.902 0.006 8 2 no 0.142 0 0
2 44 ASN QD 79 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.109 0 0
2 45 LYS QB 28 no 100.0 99.5 1.520 1.527 0.007 10 1 no 0.169 0 0
2 45 LYS QE 78 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.075 0 0
2 45 LYS QG 21 no 100.0 99.5 3.240 3.256 0.016 11 1 no 0.153 0 0
2 47 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 TYR QD 45 no 100.0 100.0 2.671 2.671 0.000 7 0 no 0.028 0 0
2 50 VAL QG 9 no 100.0 100.0 8.556 8.557 0.000 13 0 no 0.033 0 0
2 51 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 ASN QD 64 yes 100.0 98.8 1.369 1.385 0.016 4 0 no 0.246 0 0
2 54 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 ARG QB 37 no 100.0 100.0 1.653 1.653 0.000 8 0 no 0.072 0 0
2 56 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 57 GLY QA 18 no 100.0 99.6 2.518 2.530 0.011 11 0 no 0.177 0 0
2 58 ASP QB 14 no 100.0 1.8 1.429 78.851 77.422 13 4 yes 4.112 120 120
2 60 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 61 VAL QG 16 no 100.0 99.7 1.426 1.431 0.005 12 1 no 0.099 0 0
2 62 ILE QG 26 no 100.0 99.9 4.444 4.447 0.004 10 0 no 0.114 0 0
2 63 LEU QB 57 no 100.0 100.0 0.743 0.743 0.000 5 1 no 0.000 0 0
2 63 LEU QD 2 no 100.0 100.0 29.246 29.253 0.007 24 3 no 0.136 0 0
2 64 TYR QD 7 no 100.0 100.0 39.965 39.968 0.003 15 2 no 0.088 0 0
2 64 TYR QE 11 no 100.0 100.0 57.719 57.721 0.002 13 1 no 0.073 0 0
2 65 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 LEU QD 48 no 100.0 99.8 4.823 4.835 0.012 7 2 no 0.108 0 0
2 66 MET QB 30 no 100.0 100.0 5.649 5.649 0.000 9 0 no 0.017 0 0
2 67 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 LYS QE 67 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.170 0 0
2 68 HIS QB 25 no 100.0 99.8 1.329 1.332 0.003 10 0 no 0.105 0 0
2 72 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
2 73 PRO QG 47 no 70.0 98.7 1.954 1.980 0.026 7 2 no 0.223 0 0
2 74 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 75 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 76 ILE QG 32 no 100.0 100.0 1.698 1.698 0.000 9 1 no 0.037 0 0
2 77 LEU QD 8 no 100.0 87.2 8.002 9.182 1.179 14 2 yes 1.295 14 20
2 78 GLU QB 55 no 100.0 100.0 0.551 0.551 0.000 5 0 no 0.000 0 0
2 79 LEU QB 60 no 100.0 100.0 0.839 0.839 0.000 4 0 no 0.000 0 0
2 79 LEU QD 82 yes 100.0 99.6 0.748 0.751 0.003 1 0 no 0.187 0 0
2 80 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 PRO QB 44 no 100.0 100.0 0.568 0.568 0.000 7 0 no 0.041 0 0
2 82 ARG QB 59 no 100.0 98.8 0.369 0.374 0.004 4 0 no 0.205 0 0
2 82 ARG QG 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
2 95 GLN QE 49 yes 100.0 100.0 0.669 0.669 0.000 6 0 no 0.000 0 0
2 97 TYR QD 4 no 100.0 100.0 49.924 49.928 0.004 19 2 no 0.112 0 0
2 97 TYR QE 12 no 100.0 76.4 98.570 129.083 30.512 13 3 yes 3.320 40 44
2 98 PHE QB 46 no 100.0 100.0 1.395 1.395 0.000 7 2 no 0.000 0 0
2 98 PHE QD 3 no 100.0 100.0 117.085 117.087 0.002 21 6 no 0.065 0 0
2 98 PHE QE 1 no 100.0 100.0 131.056 131.093 0.038 26 9 no 0.165 0 0
2 100 ILE QG 36 no 100.0 99.9 0.735 0.736 0.000 8 0 no 0.047 0 0
2 102 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 106 TRP QB 24 no 100.0 99.3 1.229 1.238 0.009 10 0 no 0.110 0 0
2 108 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 109 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 110 LYS QG 23 no 100.0 99.9 0.868 0.869 0.001 10 0 no 0.065 0 0
2 112 TYR QD 6 no 100.0 100.0 83.556 83.587 0.032 15 0 no 0.175 0 0
2 112 TYR QE 22 no 100.0 100.0 37.789 37.795 0.006 11 2 no 0.090 0 0
2 113 LEU QD 81 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.057 0 0
2 114 GLU QB 29 no 100.0 100.0 3.564 3.564 0.000 9 0 no 0.002 0 0
stop_
save_
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