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 |
|
|
464345 |
2kt6   |
16684 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 10
_Stereo_assign_list.Total_e_low_states 2.609
_Stereo_assign_list.Total_e_high_states 96.896
_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 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLY QA 61 no 50.0 79.7 0.571 0.717 0.145 6 0 no 0.614 0 2
1 6 ARG QB 72 no 80.0 94.4 0.210 0.222 0.012 4 3 no 0.171 0 0
1 6 ARG QD 39 no 10.0 15.3 0.002 0.011 0.009 11 5 no 0.195 0 0
1 6 ARG QG 41 no 70.0 97.3 0.681 0.701 0.019 10 6 no 0.171 0 0
1 7 LEU QD 16 no 100.0 98.0 9.820 10.019 0.199 15 7 no 0.553 0 2
1 8 PHE QB 64 no 40.0 100.0 0.152 0.152 0.000 5 0 no 0.023 0 0
1 10 ILE QG 60 no 20.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 11 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QB 52 no 100.0 0.0 0.000 0.001 0.001 7 5 no 0.122 0 0
1 12 ARG QD 71 no 20.0 73.2 0.055 0.075 0.020 4 2 no 0.310 0 0
1 13 LEU QB 15 no 30.0 97.4 0.335 0.344 0.009 15 6 no 0.164 0 0
1 13 LEU QD 1 no 100.0 99.1 18.149 18.312 0.163 32 15 no 0.468 0 0
1 15 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 SER QB 36 no 60.0 97.1 0.302 0.311 0.009 11 3 no 0.164 0 0
1 18 GLN QB 21 no 100.0 97.9 5.071 5.180 0.110 13 6 no 0.331 0 0
1 18 GLN QG 45 no 80.0 99.7 1.284 1.288 0.004 9 4 no 0.122 0 0
1 20 PRO QB 24 no 100.0 96.0 3.885 4.045 0.160 13 8 no 0.468 0 0
1 20 PRO QD 33 no 100.0 98.6 1.282 1.300 0.018 12 7 no 0.252 0 0
1 21 PHE QB 35 no 100.0 93.8 0.724 0.772 0.048 11 3 no 0.324 0 0
1 22 GLY QA 14 no 100.0 100.0 0.027 0.027 0.000 15 3 no 0.181 0 0
1 24 SER QB 10 no 100.0 4.5 0.003 0.066 0.063 19 10 no 0.351 0 0
1 25 VAL QG 2 no 100.0 98.8 6.458 6.536 0.078 27 11 no 0.367 0 0
1 27 SER QB 17 no 90.0 97.0 0.479 0.493 0.015 15 8 no 0.198 0 0
1 28 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 28 GLU QG 75 no 100.0 0.0 0.000 0.003 0.003 3 1 no 0.171 0 0
1 30 GLY QA 34 no 100.0 42.8 0.024 0.056 0.032 11 0 no 0.238 0 0
1 31 ARG QB 27 no 60.0 99.3 1.089 1.097 0.008 12 3 no 0.136 0 0
1 31 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 32 GLU QG 42 no 90.0 83.9 0.227 0.270 0.044 9 2 no 0.352 0 0
1 33 LEU QB 46 no 30.0 98.7 0.527 0.535 0.007 9 5 no 0.169 0 0
1 33 LEU QD 38 no 50.0 98.9 0.829 0.839 0.009 11 5 no 0.227 0 0
1 34 GLY QA 19 no 100.0 0.3 0.000 0.011 0.011 14 5 no 0.240 0 0
1 35 MET QB 26 no 100.0 99.4 1.655 1.665 0.010 12 3 no 0.181 0 0
1 35 MET QG 40 no 100.0 94.9 2.943 3.103 0.159 10 3 no 0.607 0 1
1 36 VAL QG 12 no 50.0 98.2 1.468 1.495 0.027 17 5 no 0.229 0 0
1 38 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 39 GLU QB 58 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.080 0 0
1 39 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 40 GLY QA 13 no 100.0 0.0 0.000 0.004 0.004 17 6 no 0.160 0 0
1 41 LEU QB 49 no 100.0 94.5 0.880 0.931 0.051 7 1 no 0.480 0 0
1 41 LEU QD 80 no 10.0 95.3 0.009 0.009 0.000 2 1 no 0.066 0 0
1 43 TRP QB 47 no 100.0 41.1 0.124 0.302 0.178 8 2 no 0.553 0 2
1 44 LEU QB 32 no 10.0 99.6 0.151 0.151 0.001 12 7 no 0.059 0 0
1 44 LEU QD 4 no 100.0 98.7 6.714 6.801 0.088 24 12 no 0.340 0 0
1 45 SER QB 23 no 20.0 87.0 0.127 0.146 0.019 13 7 no 0.307 0 0
1 46 GLY QA 63 no 100.0 0.0 0.000 0.024 0.024 6 2 no 0.274 0 0
1 47 VAL QG 62 no 10.0 96.1 0.004 0.004 0.000 6 1 no 0.038 0 0
1 49 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 49 PRO QD 31 no 100.0 99.0 0.639 0.645 0.006 12 6 no 0.211 0 0
1 49 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 50 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 57 no 10.0 13.6 0.003 0.020 0.017 6 0 no 0.251 0 0
1 51 GLU QG 56 no 100.0 82.3 0.238 0.290 0.051 6 0 no 0.296 0 0
1 53 LEU QB 6 no 90.0 98.5 1.345 1.366 0.021 21 8 no 0.224 0 0
1 53 LEU QD 7 no 100.0 96.9 2.328 2.403 0.075 21 11 no 0.429 0 0
1 55 VAL QG 9 no 100.0 99.8 7.312 7.326 0.014 20 6 no 0.172 0 0
1 56 ASN QB 3 no 40.0 87.9 0.104 0.118 0.014 24 9 no 0.146 0 0
1 56 ASN QD 50 no 50.0 99.2 0.367 0.370 0.003 7 3 no 0.108 0 0
1 57 TRP QB 18 no 60.0 64.3 0.043 0.067 0.024 14 2 no 0.272 0 0
1 58 ASP QB 37 no 30.0 67.9 0.042 0.062 0.020 11 4 no 0.236 0 0
1 59 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 44 no 40.0 91.7 0.035 0.039 0.003 9 4 no 0.102 0 0
1 60 LYS QG 22 no 100.0 97.6 5.689 5.831 0.141 13 7 no 0.443 0 0
1 61 ILE QG 29 no 100.0 98.6 5.094 5.166 0.072 12 6 no 0.351 0 0
1 62 GLN QB 8 no 100.0 94.4 1.782 1.887 0.105 20 6 no 0.380 0 0
1 62 GLN QE 25 no 0.0 0.0 0.000 0.018 0.018 13 10 no 0.236 0 0
1 62 GLN QG 5 no 80.0 91.9 0.389 0.423 0.034 21 8 no 0.336 0 0
1 63 CYS QB 55 no 10.0 91.0 0.013 0.014 0.001 6 0 no 0.072 0 0
1 64 GLN QB 66 no 100.0 98.5 0.610 0.619 0.009 5 3 no 0.172 0 0
1 64 GLN QG 11 no 100.0 88.7 1.023 1.154 0.131 18 6 no 0.331 0 0
1 65 VAL QG 28 no 90.0 92.1 0.941 1.022 0.081 12 5 no 0.392 0 0
1 66 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 76 GLN QE 83 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.052 0 0
1 76 GLN QG 82 no 20.0 1.3 0.000 0.001 0.001 2 2 no 0.052 0 0
1 78 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 80 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 80 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.052 0 0
1 80 PRO QG 48 no 50.0 53.5 0.000 0.000 0.000 8 4 no 0.059 0 0
1 81 CYS QB 20 no 90.0 79.5 0.017 0.022 0.004 13 6 no 0.392 0 0
1 84 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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