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 |
|
|
445455 |
2kjw   |
16345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.514
_Stereo_assign_list.Total_e_high_states 30.901
_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 2 ASP QB 72 no 15.0 99.8 0.058 0.058 0.000 1 0 no 0.029 0 0
1 4 GLN QB 36 no 80.0 99.0 0.280 0.283 0.003 4 0 no 0.126 0 0
1 4 GLN QE 59 no 75.0 99.7 0.855 0.857 0.002 3 0 no 0.153 0 0
1 5 GLY QA 58 no 20.0 100.0 0.019 0.019 0.000 3 0 no 0.013 0 0
1 6 TYR QB 35 no 5.0 98.1 0.000 0.000 0.000 4 0 no 0.011 0 0
1 7 PHE QB 34 no 50.0 97.9 0.104 0.106 0.002 4 0 no 0.210 0 0
1 8 LEU QB 57 no 70.0 98.9 0.017 0.017 0.000 3 0 no 0.062 0 0
1 9 TRP QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 VAL QG 1 no 45.0 28.8 0.014 0.048 0.034 12 0 no 0.232 0 0
1 13 GLU QB 21 no 100.0 97.4 0.253 0.259 0.007 5 0 no 0.144 0 0
1 14 MET QB 56 no 90.0 98.4 0.303 0.308 0.005 3 0 no 0.134 0 0
1 15 PRO QB 9 no 100.0 90.9 1.457 1.604 0.146 7 0 no 0.342 0 0
1 16 GLU QB 14 no 100.0 98.5 0.925 0.939 0.014 6 0 no 0.146 0 0
1 17 ASP QB 33 no 5.0 98.4 0.000 0.000 0.000 4 0 no 0.008 0 0
1 18 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 ARG QG 54 no 95.0 98.1 0.273 0.278 0.005 3 0 no 0.158 0 0
1 19 VAL QG 53 no 90.0 99.8 0.130 0.130 0.000 3 0 no 0.045 0 0
1 20 ASN QB 65 no 80.0 100.0 0.307 0.307 0.000 2 0 no 0.000 0 0
1 21 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.132 0 0
1 22 LEU QB 31 no 100.0 100.0 1.128 1.128 0.000 4 0 no 0.017 0 0
1 25 GLU QB 52 no 100.0 99.6 0.869 0.873 0.004 3 0 no 0.114 0 0
1 26 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 ARG QB 30 no 55.0 99.0 0.419 0.423 0.004 4 0 no 0.134 0 0
1 29 ARG QB 3 no 75.0 96.9 0.072 0.074 0.002 9 0 no 0.153 0 0
1 29 ARG QG 70 no 5.0 99.6 0.005 0.005 0.000 1 0 no 0.021 0 0
1 31 ASN QB 38 no 100.0 99.6 0.433 0.435 0.002 4 1 no 0.135 0 0
1 31 ASN QD 40 no 100.0 89.6 0.002 0.002 0.000 4 3 no 0.135 0 0
1 32 VAL QG 2 no 100.0 99.6 1.408 1.413 0.006 11 3 no 0.101 0 0
1 33 ARG QB 64 no 25.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 36 MET QB 69 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.046 0 0
1 40 SER QB 4 no 95.0 100.0 0.303 0.303 0.000 8 0 no 0.013 0 0
1 43 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLY QA 20 no 100.0 0.0 0.000 0.061 0.061 5 0 no 0.258 0 0
1 45 ARG QB 28 no 75.0 97.1 0.465 0.479 0.014 4 0 no 0.255 0 0
1 46 TYR QB 27 no 90.0 15.0 0.009 0.059 0.050 4 0 no 0.283 0 0
1 47 GLU QB 19 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.065 0 0
1 49 ASN QB 26 no 70.0 96.1 0.019 0.019 0.001 4 0 no 0.082 0 0
1 49 ASN QD 25 no 65.0 100.0 0.244 0.244 0.000 4 0 no 0.003 0 0
1 51 VAL QG 8 no 100.0 100.0 7.435 7.436 0.001 7 0 no 0.095 0 0
1 52 LEU QB 24 no 85.0 100.0 0.174 0.174 0.000 4 0 no 0.000 0 0
1 53 ASN QD 39 no 80.0 99.9 0.542 0.543 0.001 4 2 no 0.069 0 0
1 55 ASN QB 23 no 100.0 99.5 0.255 0.256 0.001 4 0 no 0.082 0 0
1 56 LEU QB 18 no 80.0 98.3 0.452 0.460 0.008 5 0 no 0.199 0 0
1 56 LEU QD 7 no 40.0 95.3 0.424 0.445 0.021 7 0 no 0.234 0 0
1 57 ASP QB 17 no 100.0 0.0 0.000 0.019 0.019 5 0 no 0.215 0 0
1 60 GLN QB 6 no 100.0 99.5 0.627 0.631 0.003 7 0 no 0.088 0 0
1 60 GLN QE 66 no 5.0 99.3 0.045 0.046 0.000 2 2 no 0.059 0 0
1 60 GLN QG 10 no 100.0 99.9 0.592 0.592 0.000 7 1 no 0.059 0 0
1 63 LEU QB 16 no 90.0 96.5 0.488 0.506 0.018 5 0 no 0.231 0 0
1 64 GLU QG 50 no 25.0 99.8 0.022 0.022 0.000 3 0 no 0.031 0 0
1 66 GLU QG 63 no 25.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 67 ILE QG 13 no 100.0 99.4 1.052 1.058 0.007 6 0 no 0.124 0 0
1 68 ILE QG 62 no 100.0 100.0 0.764 0.764 0.000 2 0 no 0.000 0 0
1 69 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 5 no 100.0 99.9 0.644 0.645 0.001 7 0 no 0.072 0 0
1 72 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.033 0 0
1 73 GLU QB 12 no 85.0 96.3 0.368 0.382 0.014 6 0 no 0.244 0 0
1 73 GLU QG 48 no 55.0 96.2 0.197 0.205 0.008 3 0 no 0.242 0 0
1 74 ASN QB 37 no 100.0 99.9 0.348 0.348 0.000 4 1 no 0.068 0 0
1 74 ASN QD 60 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.027 0 0
1 75 TYR QB 11 no 90.0 92.8 0.033 0.035 0.003 6 0 no 0.238 0 0
1 76 GLY QA 47 no 100.0 100.0 0.063 0.063 0.000 3 0 no 0.257 0 0
1 78 ARG QB 68 no 100.0 100.0 0.590 0.590 0.000 1 0 no 0.006 0 0
1 80 GLU QB 46 no 90.0 99.9 2.473 2.477 0.003 3 0 no 0.100 0 0
1 80 GLU QG 67 no 85.0 99.6 0.373 0.375 0.002 1 0 no 0.077 0 0
1 81 LYS QB 45 no 100.0 97.7 1.432 1.466 0.034 3 0 no 0.198 0 0
1 85 LEU QB 44 no 30.0 66.0 0.004 0.006 0.002 3 0 no 0.156 0 0
1 85 LEU QD 43 no 10.0 99.9 0.098 0.098 0.000 3 0 no 0.036 0 0
1 86 GLY QA 61 no 80.0 99.9 0.311 0.312 0.000 2 0 no 0.062 0 0
1 87 LEU QB 42 no 30.0 99.9 0.056 0.056 0.000 3 0 no 0.022 0 0
1 90 LEU QB 41 no 10.0 99.3 0.107 0.108 0.001 3 0 no 0.087 0 0
stop_
save_
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