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 |
|
|
615760 |
5nhq   |
34116 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nhq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 10.3
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.6
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 3.400
_Stereo_assign_list.Total_e_high_states 9.276
_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 5 GLN QB 37 no 16.7 99.6 0.002 0.002 0.000 4 0 no 0.010 0 0
1 6 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QG 36 no 8.3 100.0 0.074 0.074 0.000 4 0 no 0.000 0 0
1 11 SER QB 50 yes 91.7 96.7 0.176 0.182 0.006 2 0 no 0.269 0 0
1 12 VAL QG 7 no 58.3 54.1 0.251 0.463 0.213 8 0 no 0.730 0 5
1 13 LYS QB 49 no 25.0 2.6 0.000 0.004 0.004 2 0 no 0.184 0 0
1 14 VAL QG 6 no 50.0 34.2 0.078 0.229 0.151 8 0 no 0.790 0 5
1 22 LYS QB 57 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.291 0 0
1 22 LYS QG 56 no 25.0 82.0 0.014 0.018 0.003 1 0 no 0.164 0 0
1 26 GLN QB 18 yes 75.0 72.5 0.844 1.164 0.319 6 2 yes 1.250 2 3
1 26 GLN QE 40 no 50.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 26 GLN QG 3 no 83.3 60.9 0.004 0.006 0.002 10 6 no 0.236 0 0
1 27 ARG QB 19 yes 75.0 62.1 0.199 0.321 0.121 6 3 no 0.724 0 3
1 27 ARG QG 12 no 41.7 56.3 0.022 0.039 0.017 7 3 no 0.402 0 0
1 28 ILE QG 16 no 58.3 5.8 0.020 0.342 0.322 6 0 yes 0.840 0 7
1 29 LEU QD 23 no 50.0 39.1 0.085 0.217 0.132 5 0 no 0.591 0 6
1 30 ILE QG 48 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.078 0 0
1 31 PHE QB 5 no 91.7 64.7 0.031 0.047 0.017 8 0 no 0.293 0 0
1 32 LEU QB 35 yes 83.3 86.4 1.085 1.256 0.170 4 0 yes 1.117 1 2
1 32 LEU QD 44 no 50.0 17.6 0.040 0.228 0.188 3 2 no 0.629 0 7
1 33 LEU QB 34 no 41.7 49.7 0.263 0.530 0.266 4 0 yes 0.775 0 7
1 33 LEU QD 47 no 58.3 88.3 0.118 0.133 0.016 2 0 no 0.154 0 0
1 34 GLU QB 11 no 100.0 89.3 0.100 0.112 0.012 7 2 no 0.122 0 0
1 34 GLU QG 25 yes 100.0 99.6 0.196 0.197 0.001 5 2 no 0.063 0 0
1 35 PHE QB 2 no 100.0 100.0 0.009 0.009 0.000 10 0 no 0.271 0 0
1 36 LEU QB 43 no 83.3 88.4 0.410 0.464 0.054 3 0 no 0.606 0 2
1 37 LEU QD 24 no 66.7 13.7 0.029 0.209 0.181 5 2 no 0.599 0 5
1 38 ASP QB 9 no 83.3 75.8 0.162 0.213 0.052 7 0 no 0.398 0 0
1 39 PHE QB 1 no 100.0 99.8 0.079 0.079 0.000 10 0 no 0.393 0 0
1 40 CYS QB 33 no 83.3 13.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 42 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 22 no 58.3 44.6 0.166 0.374 0.207 5 0 no 0.938 0 5
1 43 GLU QG 42 no 41.7 9.7 0.012 0.123 0.111 3 0 no 0.664 0 3
1 44 ASP QB 15 no 91.7 74.0 0.011 0.014 0.004 6 0 no 0.341 0 0
1 48 GLY QA 32 no 75.0 81.6 0.018 0.022 0.004 4 0 no 0.244 0 0
1 49 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QG 30 no 58.3 67.4 0.222 0.329 0.107 4 0 no 0.935 0 1
1 51 ARG QD 54 no 50.0 25.5 0.104 0.406 0.302 1 0 yes 1.607 2 4
1 51 ARG QG 29 yes 91.7 96.9 0.122 0.126 0.004 4 0 no 0.176 0 0
1 52 GLN QB 14 no 66.7 77.3 0.054 0.069 0.016 6 0 no 0.371 0 0
1 53 ARG QG 13 no 16.7 99.5 0.001 0.001 0.000 6 0 no 0.008 0 0
1 54 HIS QB 4 no 66.7 43.5 0.016 0.037 0.021 8 0 no 0.259 0 0
1 57 LEU QD 28 no 58.3 62.5 0.086 0.137 0.051 4 0 no 0.496 0 0
1 60 GLN QB 17 no 75.0 62.5 0.105 0.168 0.063 6 2 no 0.495 0 0
1 60 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 52 no 75.0 62.0 0.102 0.165 0.063 2 2 no 0.495 0 0
1 62 TYR QB 8 no 33.3 29.3 0.017 0.057 0.040 7 0 no 0.400 0 0
1 63 SER QB 27 no 66.7 86.6 0.023 0.026 0.004 4 0 no 0.458 0 0
1 65 LEU QB 10 no 91.7 81.3 0.234 0.287 0.054 7 2 no 0.597 0 1
1 65 LEU QD 38 no 66.7 57.9 0.110 0.191 0.080 4 2 no 0.741 0 3
1 66 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 PRO QG 20 no 91.7 88.9 0.068 0.076 0.008 6 4 no 0.338 0 0
1 67 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 68 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 69 LYS QB 41 no 75.0 87.1 0.099 0.113 0.015 3 0 no 0.592 0 1
stop_
save_
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