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 |
|
|
427440 |
2hn8   |
7258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hn8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.199
_Stereo_assign_list.Total_e_high_states 56.017
_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 MET QB 21 no 100.0 66.9 0.061 0.091 0.030 6 0 no 0.183 0 0
1 3 PRO QB 42 no 55.0 98.9 0.652 0.659 0.007 1 0 no 0.139 0 0
1 3 PRO QG 41 no 100.0 99.6 1.682 1.690 0.008 1 0 no 0.135 0 0
1 5 GLN QB 16 no 100.0 99.6 3.578 3.594 0.015 8 4 no 0.145 0 0
1 5 GLN QE 10 no 100.0 94.1 1.352 1.436 0.084 11 11 no 0.190 0 0
1 5 GLN QG 9 no 100.0 93.4 1.302 1.394 0.092 11 7 no 0.190 0 0
1 6 ILE QG 15 no 100.0 97.8 1.229 1.256 0.027 8 0 no 0.158 0 0
1 7 VAL QG 8 no 100.0 81.7 7.931 9.707 1.777 11 0 yes 0.781 0 40
1 10 LYS QB 13 no 100.0 100.0 3.274 3.274 0.000 9 0 no 0.045 0 0
1 11 GLN QB 40 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.113 0 0
1 11 GLN QE 19 no 100.0 69.7 0.008 0.011 0.003 7 7 no 0.105 0 0
1 11 GLN QG 6 no 100.0 98.1 0.721 0.735 0.014 13 7 no 0.105 0 0
1 12 TRP QB 2 no 100.0 95.4 2.051 2.149 0.098 19 0 no 0.145 0 0
1 14 SER QB 31 no 80.0 31.0 0.003 0.009 0.006 4 0 no 0.085 0 0
1 15 LEU QB 25 no 100.0 98.6 3.787 3.841 0.054 5 0 no 0.178 0 0
1 15 LEU QD 30 no 100.0 95.7 1.103 1.152 0.050 4 0 no 0.244 0 0
1 16 ARG QB 20 no 100.0 98.8 0.847 0.858 0.011 6 0 no 0.111 0 0
1 16 ARG QD 39 no 90.0 99.9 0.901 0.901 0.001 2 0 no 0.048 0 0
1 17 ASN QB 3 no 100.0 57.6 0.162 0.281 0.119 18 8 no 0.183 0 0
1 17 ASN QD 17 no 100.0 99.0 1.132 1.144 0.012 8 8 no 0.112 0 0
1 18 PRO QB 24 no 55.0 20.1 0.001 0.005 0.004 5 0 no 0.085 0 0
1 18 PRO QD 29 no 100.0 97.6 1.389 1.423 0.034 4 0 no 0.151 0 0
1 19 ILE QG 28 no 100.0 99.3 0.939 0.945 0.007 4 0 no 0.108 0 0
1 20 LEU QD 38 no 100.0 100.0 2.858 2.858 0.000 2 0 no 0.000 0 0
1 21 VAL QG 18 no 100.0 100.0 2.502 2.502 0.000 7 0 no 0.000 0 0
1 22 PHE QB 4 no 100.0 98.4 1.458 1.481 0.024 16 0 no 0.139 0 0
1 24 LYS QB 14 no 100.0 65.2 0.125 0.192 0.067 8 0 no 0.180 0 0
1 26 ARG QG 33 no 100.0 99.5 0.982 0.987 0.005 3 0 no 0.094 0 0
1 27 VAL QG 27 no 100.0 100.0 0.187 0.187 0.000 4 0 no 0.000 0 0
1 28 LEU QB 12 no 100.0 99.0 2.978 3.008 0.030 9 0 no 0.152 0 0
1 29 LYS QB 37 no 100.0 100.0 2.062 2.062 0.000 2 0 no 0.021 0 0
1 30 ARG QB 23 no 35.0 71.0 0.150 0.211 0.061 5 0 no 0.199 0 0
1 30 ARG QG 36 no 100.0 45.8 0.026 0.056 0.030 2 0 no 0.165 0 0
1 31 TRP QB 1 no 100.0 94.1 1.462 1.553 0.092 19 0 no 0.145 0 0
1 32 ARG QB 35 no 100.0 98.9 1.803 1.822 0.019 2 0 no 0.113 0 0
1 32 ARG QG 32 no 60.0 57.4 0.052 0.091 0.039 3 0 no 0.182 0 0
1 33 LEU QB 7 no 100.0 80.6 0.389 0.482 0.093 12 0 no 0.184 0 0
1 33 LEU QD 26 no 100.0 85.0 0.995 1.171 0.176 4 0 no 0.442 0 0
1 34 PHE QB 5 no 100.0 60.1 0.089 0.148 0.059 15 0 no 0.181 0 0
1 35 SER QB 11 no 100.0 95.3 0.259 0.272 0.013 9 0 no 0.088 0 0
1 37 HIS QB 22 no 75.0 61.9 0.043 0.069 0.026 5 0 no 0.174 0 0
1 38 GLU QB 34 no 100.0 99.7 0.294 0.295 0.001 2 0 no 0.061 0 0
stop_
save_
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