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 |
|
|
609796 |
2n86   |
25836 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n86
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 21.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 14.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.209
_Stereo_assign_list.Total_e_high_states 29.208
_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 3 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 15 no 30.0 40.9 0.179 0.438 0.259 5 0 yes 1.299 3 9
1 6 ASN QB 11 yes 80.0 75.4 0.458 0.608 0.150 6 4 no 0.666 0 7
1 6 ASN QD 5 yes 100.0 64.1 0.456 0.711 0.255 8 4 no 0.666 0 6
1 7 ASN QD 2 no 100.0 85.8 1.488 1.734 0.247 14 7 no 0.921 0 5
1 8 LYS QB 28 yes 100.0 100.0 0.258 0.258 0.000 4 0 no 0.000 0 0
1 8 LYS QG 44 no 50.0 71.2 0.149 0.210 0.060 2 0 no 0.673 0 2
1 9 CYS QB 43 yes 100.0 93.2 0.127 0.136 0.009 2 0 no 0.191 0 0
1 10 TRP QB 27 no 90.0 72.4 0.141 0.195 0.054 4 0 no 0.735 0 2
1 13 GLY QA 6 no 100.0 100.0 0.074 0.074 0.000 7 3 no 0.127 0 0
1 16 CYS QB 14 no 75.0 96.9 0.619 0.639 0.020 5 0 no 0.556 0 1
1 18 ASP QB 26 yes 100.0 100.0 0.283 0.283 0.000 4 0 no 0.000 0 0
1 19 ASP QB 47 no 100.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 20 CYS QB 25 yes 100.0 95.4 0.873 0.916 0.042 4 0 no 0.218 0 0
1 21 ASP QB 8 no 55.0 99.2 0.100 0.101 0.001 6 0 no 0.124 0 0
1 22 CYS QB 29 no 55.0 74.4 1.345 1.809 0.464 4 2 no 0.569 0 4
1 24 PRO QB 42 yes 100.0 99.8 0.341 0.341 0.001 2 0 no 0.094 0 0
1 24 PRO QD 41 no 100.0 100.0 0.103 0.103 0.000 2 0 no 0.000 0 0
1 24 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 33 no 35.0 33.7 0.005 0.016 0.010 3 0 no 0.249 0 0
1 25 GLU QG 39 no 30.0 70.2 0.002 0.003 0.001 2 0 no 0.115 0 0
1 26 HIS QB 13 yes 100.0 100.0 1.837 1.837 0.000 5 0 no 0.049 0 0
1 27 HIS QB 32 no 65.0 51.3 0.205 0.399 0.195 3 0 yes 0.817 0 13
1 29 HIS QB 24 no 70.0 92.6 0.233 0.252 0.019 4 0 no 0.708 0 9
1 30 CYS QB 38 no 100.0 98.5 0.027 0.027 0.000 2 0 no 0.279 0 0
1 33 GLY QA 23 no 75.0 66.8 0.090 0.135 0.045 4 0 no 0.434 0 0
1 34 LYS QB 31 no 55.0 81.4 0.064 0.079 0.015 3 0 no 0.253 0 0
1 35 TRP QB 37 no 100.0 60.7 0.024 0.039 0.015 2 0 no 0.352 0 0
1 38 GLY QA 22 no 80.0 26.0 0.021 0.081 0.060 4 0 no 0.369 0 0
1 39 LEU QB 36 no 80.0 40.9 0.030 0.074 0.044 2 0 no 0.481 0 0
1 39 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 PHE QB 21 no 75.0 38.0 0.023 0.061 0.038 4 0 no 0.454 0 0
1 41 ARG QB 20 no 55.0 42.0 0.020 0.046 0.027 4 0 no 0.271 0 0
1 41 ARG QG 19 no 40.0 97.9 0.012 0.012 0.000 4 0 no 0.068 0 0
1 42 CYS QB 12 no 100.0 100.0 0.891 0.891 0.000 5 0 no 0.026 0 0
1 44 CYS QB 7 yes 100.0 99.7 0.998 1.001 0.003 6 0 no 0.117 0 0
1 45 GLN QB 4 yes 85.0 39.7 1.165 2.935 1.769 8 4 yes 0.828 0 19
1 45 GLN QE 1 no 95.0 42.2 1.870 4.431 2.561 20 7 yes 1.144 19 49
1 50 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 17 no 10.0 43.9 0.008 0.018 0.010 4 0 no 0.449 0 0
1 53 ASN QB 10 no 65.0 23.6 0.056 0.239 0.183 6 4 no 0.399 0 0
1 53 ASN QD 3 no 100.0 34.0 2.087 6.138 4.051 14 9 yes 2.202 22 63
1 54 LYS QB 16 no 60.0 23.8 0.064 0.268 0.204 4 0 yes 0.667 0 12
1 54 LYS QE 30 no 55.0 73.1 0.936 1.281 0.345 3 0 yes 1.238 4 7
1 54 LYS QG 35 no 75.0 41.7 0.021 0.050 0.029 2 0 no 0.565 0 1
1 55 CYS QB 9 no 100.0 65.3 0.045 0.069 0.024 6 4 no 0.302 0 0
1 59 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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