NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
403512 |
1wkt   |
5255 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wkt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.274
_Stereo_assign_list.Total_e_high_states 25.279
_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 1 GLY QA 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.088 0 0
1 2 ASP QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 3 GLY QA 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.097 0 0
1 4 TYR QB 14 no 100.0 97.9 0.274 0.280 0.006 8 0 no 0.088 0 0
1 5 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 MET QB 12 no 90.0 93.8 0.163 0.174 0.011 8 0 no 0.098 0 0
1 7 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 9 no 100.0 99.5 1.606 1.614 0.007 10 2 no 0.085 0 0
1 9 LYS QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.092 0 0
1 10 ASN QB 19 no 100.0 98.7 0.683 0.692 0.009 7 0 no 0.090 0 0
1 11 CYS QB 39 no 100.0 92.4 0.054 0.059 0.004 5 0 no 0.086 0 0
1 12 ASP QB 38 no 100.0 99.8 2.186 2.191 0.004 5 0 no 0.084 0 0
1 13 PRO QB 33 no 100.0 99.0 0.529 0.535 0.005 6 0 no 0.075 0 0
1 13 PRO QD 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 14 ASN QB 32 no 100.0 99.9 0.215 0.216 0.000 6 0 no 0.068 0 0
1 16 GLY QA 31 no 100.0 98.9 0.757 0.765 0.008 6 0 no 0.088 0 0
1 17 SER QB 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.081 0 0
1 18 CYS QB 6 no 100.0 99.7 2.402 2.410 0.008 12 0 no 0.094 0 0
1 19 ASP QB 18 no 100.0 98.1 0.589 0.601 0.012 7 0 no 0.097 0 0
1 20 TRP QB 11 no 100.0 99.9 1.072 1.073 0.001 8 0 no 0.069 0 0
1 21 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 21 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QB 41 no 100.0 95.5 0.154 0.161 0.007 5 1 no 0.091 0 0
1 22 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 23 ASN QD 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 24 TRP QB 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 25 ASN QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 27 CYS QB 40 no 100.0 99.8 0.176 0.176 0.000 5 1 no 0.069 0 0
1 28 VAL QG 5 no 80.0 100.0 0.375 0.375 0.000 12 0 no 0.000 0 0
1 29 GLY QA 57 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.097 0 0
1 30 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 31 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 33 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 HIS QB 17 no 100.0 97.2 0.290 0.298 0.008 7 0 no 0.084 0 0
1 36 TRP QB 7 no 100.0 99.9 2.908 2.912 0.004 12 2 no 0.089 0 0
1 37 MET QB 28 no 100.0 99.1 0.145 0.147 0.001 6 0 no 0.076 0 0
1 37 MET QG 27 no 50.0 99.2 0.049 0.049 0.000 6 0 no 0.059 0 0
1 38 VAL QG 2 no 75.0 100.0 0.053 0.053 0.000 16 1 no 0.000 0 0
1 40 GLY QA 56 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.118 0 0
1 41 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 SER QB 54 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.095 0 0
1 44 ASP QB 72 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.099 0 0
1 45 GLY QA 53 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.080 0 0
1 46 LYS QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 47 GLN QB 35 no 100.0 100.0 2.113 2.114 0.001 6 1 no 0.062 0 0
1 47 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 GLN QG 52 no 100.0 99.9 0.596 0.597 0.000 4 0 no 0.074 0 0
1 48 GLY QA 64 no 100.0 98.1 0.120 0.122 0.002 3 0 no 0.077 0 0
1 49 CYS QB 10 no 100.0 98.4 0.655 0.666 0.011 9 0 no 0.090 0 0
1 54 GLU QB 8 no 100.0 99.0 0.387 0.391 0.004 10 0 no 0.078 0 0
1 54 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 55 GLY QA 24 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.092 0 0
1 57 GLY QA 71 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.097 0 0
1 58 CYS QB 4 no 100.0 99.9 2.150 2.153 0.003 13 1 no 0.077 0 0
1 60 GLY QA 23 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.080 0 0
1 61 ARG QD 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 61 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 62 SER QB 3 no 100.0 99.3 1.341 1.350 0.009 15 0 no 0.088 0 0
1 65 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 66 CYS QB 22 no 100.0 99.6 1.232 1.237 0.005 6 0 no 0.082 0 0
1 67 CYS QB 47 no 100.0 87.9 0.045 0.052 0.006 4 0 no 0.090 0 0
1 68 PRO QB 82 no 35.0 94.9 0.055 0.058 0.003 1 0 no 0.080 0 0
1 68 PRO QD 46 no 50.0 92.5 0.019 0.020 0.002 4 0 no 0.065 0 0
1 70 ASN QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 70 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 CYS QB 15 no 100.0 93.8 0.102 0.109 0.007 8 1 no 0.080 0 0
1 73 CYS QB 45 no 100.0 98.8 0.533 0.539 0.006 4 0 no 0.082 0 0
1 75 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 PHE QB 21 no 100.0 98.4 0.561 0.570 0.009 6 0 no 0.096 0 0
1 80 TYR QB 37 no 100.0 64.3 0.014 0.022 0.008 5 0 no 0.083 0 0
1 81 ILE QG 43 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.090 0 0
1 82 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 SER QB 36 no 100.0 94.6 0.091 0.096 0.005 5 0 no 0.076 0 0
1 84 TYR QB 1 no 100.0 99.0 0.311 0.314 0.003 17 0 no 0.074 0 0
1 85 ARG QB 42 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.099 0 0
1 85 ARG QD 68 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.084 0 0
1 87 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 88 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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