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 |
|
|
385923 |
1l8c   |
5327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l8c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.807
_Stereo_assign_list.Total_e_high_states 229.717
_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 ASP QB 56 no 5.0 98.9 0.061 0.062 0.001 8 2 no 0.111 0 0
1 5 LYS QB 31 no 100.0 99.9 1.365 1.366 0.001 13 6 no 0.064 0 0
1 8 LEU QB 25 no 100.0 100.0 2.058 2.058 0.000 16 7 no 0.021 0 0
1 8 LEU QD 17 no 100.0 100.0 8.154 8.154 0.000 21 7 no 0.069 0 0
1 10 GLN QB 55 no 100.0 100.0 0.279 0.279 0.000 8 1 no 0.001 0 0
1 12 GLN QB 47 no 100.0 100.0 0.017 0.017 0.000 10 3 no 0.000 0 0
1 13 LEU QB 30 no 100.0 100.0 0.154 0.154 0.000 13 2 no 0.000 0 0
1 13 LEU QD 29 no 100.0 100.0 1.667 1.668 0.001 14 5 no 0.050 0 0
1 14 VAL QG 12 no 100.0 100.0 8.275 8.278 0.004 22 8 no 0.091 0 0
1 15 LEU QB 51 no 100.0 100.0 1.380 1.380 0.000 9 2 no 0.000 0 0
1 15 LEU QD 9 no 100.0 100.0 12.214 12.219 0.005 27 8 no 0.108 0 0
1 16 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 16 LEU QD 18 no 100.0 99.9 11.123 11.133 0.009 20 10 no 0.122 0 0
1 17 LEU QB 65 no 100.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
1 17 LEU QD 21 no 100.0 99.6 2.833 2.845 0.012 17 11 no 0.121 0 0
1 18 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 CYS QB 80 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
1 32 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 83 no 100.0 0.0 0.000 0.886 0.886 2 0 yes 1.269 6 17
1 35 CYS QB 79 no 100.0 98.3 0.115 0.117 0.002 3 0 no 0.179 0 0
1 37 LEU QD 67 no 95.0 99.9 1.945 1.947 0.002 6 2 no 0.078 0 0
1 38 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 CYS QB 71 no 100.0 100.0 0.122 0.122 0.000 5 0 no 0.005 0 0
1 44 LYS QB 45 no 100.0 100.0 0.047 0.047 0.000 10 2 no 0.000 0 0
1 45 ASN QB 44 no 100.0 100.0 0.135 0.135 0.000 10 2 no 0.000 0 0
1 46 VAL QG 1 no 100.0 100.0 9.761 9.762 0.001 36 9 no 0.055 0 0
1 47 LEU QB 36 no 100.0 100.0 0.118 0.118 0.000 11 4 no 0.000 0 0
1 47 LEU QD 4 no 100.0 99.8 6.087 6.098 0.010 34 7 no 0.128 0 0
1 49 HIS QB 41 no 100.0 95.3 0.104 0.109 0.005 10 1 no 0.101 0 0
1 52 HIS QB 58 no 100.0 100.0 0.131 0.131 0.000 7 0 no 0.000 0 0
1 53 CYS QB 64 no 100.0 99.7 0.112 0.113 0.000 6 0 no 0.051 0 0
1 54 GLN QB 63 no 100.0 98.5 1.284 1.304 0.019 6 0 no 0.304 0 0
1 59 CYS QB 78 no 100.0 99.6 0.113 0.114 0.000 3 0 no 0.034 0 0
1 60 GLN QB 61 no 100.0 100.0 0.974 0.974 0.000 7 2 no 0.000 0 0
1 61 VAL QG 16 no 100.0 100.0 6.454 6.454 0.000 21 7 no 0.031 0 0
1 63 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 64 CYS QB 27 no 100.0 100.0 0.186 0.186 0.000 15 5 no 0.000 0 0
1 67 SER QB 19 no 100.0 99.4 0.015 0.015 0.000 19 6 no 0.035 0 0
1 69 GLN QB 52 no 70.0 100.0 0.894 0.895 0.000 9 3 no 0.053 0 0
1 73 HIS QB 39 no 100.0 100.0 1.316 1.317 0.000 10 0 no 0.052 0 0
1 74 TRP QB 70 no 95.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 76 ASN QB 33 no 50.0 100.0 0.006 0.006 0.000 11 0 no 0.000 0 0
1 77 CYS QB 35 no 100.0 100.0 0.113 0.113 0.000 11 2 no 0.005 0 0
1 81 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.014 0 0
1 83 PRO QB 86 no 20.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 VAL QG 14 no 100.0 100.0 10.121 10.123 0.003 21 4 no 0.074 0 0
1 85 CYS QB 50 no 100.0 99.9 2.207 2.209 0.003 9 2 no 0.106 0 0
1 86 LEU QD 11 no 100.0 100.0 12.424 12.428 0.004 22 6 no 0.094 0 0
1 87 PRO QB 75 no 100.0 100.0 0.318 0.318 0.000 5 3 no 0.033 0 0
1 88 LEU QB 49 no 100.0 100.0 0.626 0.626 0.000 9 1 no 0.000 0 0
1 88 LEU QD 13 no 100.0 100.0 9.288 9.289 0.001 22 14 no 0.051 0 0
1 94 LYS QB 73 no 100.0 100.0 0.101 0.101 0.000 5 1 no 0.000 0 0
1 95 ARG QB 66 no 100.0 100.0 0.058 0.058 0.000 6 2 no 0.000 0 0
2 3 LEU QD 48 no 100.0 99.9 4.093 4.096 0.003 9 1 no 0.123 0 0
2 7 LEU QB 69 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.267 0 0
2 8 LEU QB 76 no 15.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 8 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 10 GLN QB 40 no 100.0 97.8 1.148 1.173 0.026 10 1 no 0.599 0 1
2 12 MET QB 32 no 100.0 100.0 0.412 0.412 0.000 12 1 no 0.012 0 0
2 14 GLU QB 43 no 100.0 100.0 0.954 0.954 0.000 10 2 no 0.069 0 0
2 17 LEU QD 10 no 100.0 100.0 2.011 2.011 0.000 23 4 no 0.054 0 0
2 18 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LEU QD 2 no 100.0 99.9 10.275 10.281 0.005 36 13 no 0.074 0 0
2 24 ASP QB 23 no 100.0 100.0 0.125 0.125 0.000 16 2 no 0.000 0 0
2 25 CYS QB 20 no 100.0 99.6 0.325 0.327 0.001 18 3 no 0.058 0 0
2 26 GLU QB 34 no 100.0 100.0 0.682 0.682 0.000 11 2 no 0.025 0 0
2 27 VAL QG 15 no 100.0 99.4 17.672 17.770 0.098 21 5 no 0.079 0 0
2 28 ASN QB 26 no 100.0 100.0 0.966 0.966 0.000 15 2 no 0.000 0 0
2 28 ASN QD 85 yes 100.0 98.9 0.320 0.324 0.004 2 1 no 0.079 0 0
2 30 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
2 37 LEU QB 53 no 100.0 99.9 0.073 0.073 0.000 8 0 no 0.020 0 0
2 37 LEU QD 28 no 100.0 100.0 8.119 8.120 0.001 14 0 no 0.098 0 0
2 38 LEU QB 68 no 100.0 99.4 0.123 0.123 0.001 5 0 no 0.089 0 0
2 38 LEU QD 3 no 100.0 99.9 6.521 6.527 0.007 35 6 no 0.096 0 0
2 39 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 40 GLY QA 74 yes 100.0 99.7 2.599 2.607 0.008 5 3 no 0.101 0 0
2 42 GLU QB 24 no 100.0 99.8 0.718 0.719 0.001 16 4 no 0.087 0 0
2 43 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 43 LEU QD 8 no 100.0 94.6 6.491 6.861 0.370 29 7 no 0.103 0 0
2 44 LEU QB 22 no 100.0 100.0 1.011 1.012 0.000 16 0 no 0.053 0 0
2 44 LEU QD 7 no 100.0 91.9 14.624 15.921 1.297 30 11 no 0.096 0 0
2 45 ARG QB 37 no 100.0 100.0 0.886 0.886 0.000 10 0 no 0.000 0 0
2 47 LEU QD 6 no 100.0 100.0 10.481 10.485 0.004 32 14 no 0.107 0 0
2 49 GLN QB 42 no 100.0 100.0 2.467 2.467 0.001 10 2 no 0.058 0 0
2 50 VAL QG 5 no 100.0 100.0 18.798 18.804 0.006 33 10 no 0.099 0 0
2 51 ASN QB 72 no 100.0 98.6 0.120 0.121 0.002 5 1 no 0.099 0 0
stop_
save_
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