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 |
|
|
622461 |
5xv8   |
36101 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xv8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.883
_Stereo_assign_list.Total_e_high_states 63.906
_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 22 PHE QB 21 no 100.0 95.1 0.809 0.850 0.041 24 6 no 0.259 0 0
1 23 VAL QG 5 no 10.0 0.0 0.000 0.213 0.213 33 0 no 0.510 0 1
1 25 VAL QG 1 no 100.0 94.9 1.616 1.704 0.087 57 11 no 0.453 0 0
2 10 VAL QG 7 no 100.0 99.3 0.335 0.337 0.002 31 4 no 0.141 0 0
2 11 LEU QB 68 no 100.0 100.0 0.640 0.640 0.000 4 0 no 0.000 0 0
2 11 LEU QD 44 no 25.0 71.6 0.013 0.018 0.005 15 1 no 0.136 0 0
2 12 LEU QB 56 no 100.0 94.3 0.371 0.394 0.023 11 2 no 0.192 0 0
2 12 LEU QD 30 no 100.0 98.4 0.024 0.025 0.000 19 1 no 0.058 0 0
2 14 VAL QG 8 no 100.0 100.0 0.304 0.304 0.000 31 9 no 0.027 0 0
2 15 LYS QB 62 no 100.0 100.0 0.633 0.633 0.000 8 0 no 0.063 0 0
2 16 LYS QB 46 no 100.0 96.3 1.215 1.261 0.047 15 4 no 0.277 0 0
2 17 VAL QG 4 no 100.0 100.0 0.372 0.372 0.000 47 14 no 0.000 0 0
2 18 ARG QB 41 no 100.0 99.9 0.596 0.597 0.000 17 4 no 0.041 0 0
2 20 LYS QB 65 no 100.0 96.6 1.204 1.246 0.043 7 0 no 0.269 0 0
2 21 LYS QB 67 no 100.0 92.1 1.312 1.424 0.112 5 0 no 0.404 0 0
2 26 LEU QB 28 no 100.0 99.9 0.098 0.098 0.000 20 5 no 0.026 0 0
2 26 LEU QD 3 no 100.0 100.0 0.362 0.362 0.000 49 17 no 0.037 0 0
2 27 TYR QB 16 no 100.0 100.0 2.440 2.441 0.001 24 3 no 0.089 0 0
2 28 LEU QD 15 no 100.0 97.2 0.301 0.310 0.009 25 7 no 0.268 0 0
2 29 MET QB 35 no 100.0 97.5 1.996 2.047 0.051 18 1 no 0.296 0 0
2 31 GLU QB 57 no 100.0 99.8 0.969 0.970 0.002 10 0 no 0.116 0 0
2 32 ARG QB 60 no 100.0 100.0 0.288 0.288 0.000 9 1 no 0.019 0 0
2 35 TRP QB 9 no 100.0 99.1 0.259 0.261 0.002 30 3 no 0.071 0 0
2 43 PHE QB 39 no 100.0 100.0 0.664 0.664 0.000 17 2 no 0.015 0 0
2 46 SER QB 38 no 100.0 99.1 0.200 0.202 0.002 17 2 no 0.110 0 0
2 47 HIS QB 37 no 100.0 100.0 0.869 0.869 0.000 18 5 no 0.000 0 0
2 48 MET QB 58 no 100.0 100.0 0.621 0.621 0.000 10 1 no 0.000 0 0
2 49 TYR QB 34 no 100.0 99.3 0.697 0.702 0.005 19 7 no 0.195 0 0
2 51 ASP QB 55 no 100.0 100.0 0.756 0.756 0.000 12 4 no 0.038 0 0
2 53 LYS QB 19 no 100.0 99.9 1.463 1.464 0.001 24 5 no 0.072 0 0
2 54 CYS QB 66 no 95.0 99.3 0.113 0.114 0.001 6 3 no 0.058 0 0
2 55 GLN QB 51 no 100.0 100.0 0.035 0.035 0.000 14 6 no 0.000 0 0
2 56 LYS QB 13 no 100.0 96.2 1.160 1.205 0.046 28 6 no 0.232 0 0
2 58 SER QB 11 no 100.0 98.2 0.034 0.035 0.001 28 4 no 0.065 0 0
2 62 LYS QB 61 no 100.0 100.0 0.470 0.470 0.000 8 0 no 0.000 0 0
2 66 GLN QB 23 no 100.0 100.0 1.725 1.726 0.001 22 4 no 0.055 0 0
2 67 LEU QB 22 no 100.0 97.4 0.103 0.106 0.003 22 2 no 0.088 0 0
2 67 LEU QD 6 no 100.0 92.3 0.597 0.647 0.050 32 6 no 0.257 0 0
2 68 GLN QB 43 no 100.0 88.6 0.104 0.118 0.013 16 3 no 0.168 0 0
2 69 LEU QB 45 no 100.0 100.0 0.599 0.599 0.000 15 2 no 0.000 0 0
2 69 LEU QD 32 no 100.0 100.0 3.662 3.662 0.000 19 4 no 0.000 0 0
2 70 VAL QG 10 no 35.0 28.2 0.012 0.044 0.032 28 2 no 0.315 0 0
2 71 LEU QB 49 no 100.0 99.7 3.444 3.454 0.010 14 3 no 0.123 0 0
2 71 LEU QD 2 no 100.0 100.0 0.708 0.708 0.000 53 15 no 0.000 0 0
2 72 HIS QB 40 no 100.0 100.0 0.576 0.576 0.000 17 3 no 0.047 0 0
2 75 ASP QB 25 no 100.0 98.6 0.822 0.833 0.011 22 7 no 0.123 0 0
2 78 ASN QB 59 no 100.0 99.8 0.443 0.444 0.001 9 0 no 0.074 0 0
2 79 PHE QB 24 no 100.0 100.0 4.376 4.376 0.000 22 7 no 0.000 0 0
2 80 HIS QB 50 no 100.0 99.6 0.104 0.104 0.000 14 6 no 0.088 0 0
2 81 PHE QB 20 no 100.0 99.9 0.613 0.614 0.000 24 6 no 0.054 0 0
2 82 SER QB 36 no 100.0 0.3 0.000 0.001 0.001 18 2 no 0.082 0 0
2 83 ASN QB 18 no 100.0 100.0 2.666 2.666 0.000 24 4 no 0.012 0 0
2 88 VAL QG 26 no 100.0 99.4 1.437 1.446 0.009 21 2 no 0.197 0 0
2 90 GLU QB 42 no 100.0 99.0 0.622 0.629 0.007 16 2 no 0.194 0 0
2 91 ARG QB 53 no 100.0 100.0 0.107 0.107 0.000 12 0 no 0.000 0 0
2 92 ASP QB 54 no 100.0 100.0 1.668 1.668 0.000 12 2 no 0.028 0 0
2 94 VAL QG 12 no 70.0 95.3 0.009 0.010 0.000 28 6 no 0.058 0 0
2 95 LYS QB 29 no 100.0 99.7 1.335 1.340 0.004 20 6 no 0.096 0 0
2 96 ASP QB 47 no 100.0 99.4 2.206 2.219 0.014 14 0 no 0.157 0 0
2 98 LEU QB 52 no 100.0 99.8 3.808 3.815 0.006 13 1 no 0.116 0 0
2 98 LEU QD 48 no 5.0 0.0 0.000 0.001 0.001 14 2 no 0.057 0 0
2 99 GLN QB 27 no 100.0 98.0 0.568 0.580 0.011 21 3 no 0.323 0 0
2 100 GLN QB 63 no 100.0 99.3 0.015 0.015 0.000 8 4 no 0.223 0 0
2 101 LEU QB 31 no 100.0 100.0 1.884 1.884 0.000 19 2 no 0.067 0 0
2 101 LEU QD 17 no 10.0 77.2 0.036 0.046 0.010 24 4 no 0.294 0 0
2 102 LEU QB 64 no 100.0 100.0 0.523 0.523 0.000 7 0 no 0.000 0 0
2 102 LEU QD 14 no 100.0 100.0 3.768 3.768 0.000 25 7 no 0.029 0 0
2 105 PHE QB 33 no 100.0 99.8 1.239 1.242 0.003 19 5 no 0.162 0 0
stop_
save_
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