NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646814 |
6kjo   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kjo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.764
_Stereo_assign_list.Total_e_high_states 118.763
_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 4 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 7 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 10 ILE QG 20 no 100.0 99.4 3.619 3.642 0.023 9 1 no 0.204 0 0
1 12 PRO QD 63 no 100.0 99.5 0.889 0.893 0.004 4 0 no 0.141 0 0
1 12 PRO QG 70 no 100.0 99.8 6.000 6.014 0.013 3 0 no 0.157 0 0
1 15 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QB 40 no 100.0 95.3 0.675 0.708 0.033 6 0 no 0.260 0 0
1 18 GLN QG 3 no 100.0 97.1 1.217 1.254 0.037 21 2 no 0.250 0 0
1 20 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 21 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 90 no 100.0 100.0 0.993 0.993 0.000 2 1 no 0.026 0 0
1 22 LYS QG 43 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.244 0 0
1 23 ASN QB 32 no 100.0 0.0 0.000 0.024 0.024 8 4 no 0.306 0 0
1 28 GLN QB 9 no 100.0 97.8 1.449 1.481 0.032 16 2 no 0.239 0 0
1 28 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 29 LEU QB 22 no 100.0 97.3 2.860 2.939 0.079 9 2 no 0.365 0 0
1 29 LEU QD 31 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.119 0 0
1 35 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 MET QG 26 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.165 0 0
1 36 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 67 no 0.0 0.0 0.000 0.045 0.045 4 2 no 0.285 0 0
1 38 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QG 35 no 100.0 99.7 0.634 0.636 0.002 7 1 no 0.070 0 0
1 39 PRO QG 16 no 100.0 99.8 2.616 2.622 0.006 10 0 no 0.231 0 0
1 41 GLY QA 11 no 100.0 99.7 5.329 5.344 0.015 15 2 no 0.177 0 0
1 42 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LYS QG 29 no 100.0 99.5 6.381 6.413 0.032 8 3 no 0.317 0 0
1 44 ILE QG 25 no 100.0 99.2 0.622 0.627 0.005 8 0 no 0.160 0 0
1 45 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QB 34 no 100.0 100.0 0.416 0.416 0.000 7 1 no 0.000 0 0
1 46 MET QG 37 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.295 0 0
1 47 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 2 no 100.0 99.4 6.770 6.809 0.039 25 3 no 0.276 0 0
1 50 CYS QB 24 no 100.0 0.0 0.000 0.246 0.246 8 0 no 0.521 0 2
1 52 ILE QG 36 no 100.0 97.7 1.096 1.122 0.026 6 0 no 0.213 0 0
1 53 LEU QD 6 no 100.0 83.8 6.625 7.901 1.276 18 4 yes 1.140 9 9
1 55 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 56 GLN QG 59 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.187 0 0
1 62 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 27 no 100.0 99.3 3.433 3.457 0.024 8 1 no 0.322 0 0
1 67 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QB 56 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.242 0 0
1 72 PHE QB 33 no 100.0 99.7 2.432 2.440 0.008 7 0 no 0.162 0 0
1 73 ILE QG 15 no 100.0 100.0 2.600 2.600 0.000 10 0 no 0.019 0 0
1 74 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 75 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 ILE QG 12 no 100.0 99.5 0.510 0.512 0.002 12 3 no 0.128 0 0
1 77 VAL QG 1 no 100.0 99.8 12.277 12.296 0.019 28 6 no 0.244 0 0
1 78 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.176 0 0
1 80 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 83 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 94 GLU QB 69 no 100.0 99.4 5.859 5.895 0.036 3 0 no 0.227 0 0
1 94 GLU QG 14 no 100.0 99.4 2.894 2.911 0.017 12 4 no 0.299 0 0
1 95 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 45 no 100.0 99.2 1.192 1.202 0.009 5 0 no 0.134 0 0
1 97 PHE QB 19 no 100.0 99.5 1.993 2.003 0.010 9 0 no 0.172 0 0
1 98 LEU QB 51 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.171 0 0
1 98 LEU QD 30 no 90.0 0.0 0.000 0.032 0.032 8 4 no 0.342 0 0
1 101 PRO QB 78 no 100.0 100.0 0.456 0.456 0.000 2 0 no 0.000 0 0
1 101 PRO QG 77 no 100.0 91.4 0.387 0.423 0.036 2 0 no 0.545 0 1
1 102 ASN QB 42 no 100.0 95.5 0.484 0.506 0.023 6 2 no 0.335 0 0
1 106 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 106 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASN QB 21 no 100.0 99.7 1.068 1.071 0.003 9 2 no 0.142 0 0
1 110 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 CYS QB 4 no 100.0 95.2 1.860 1.953 0.093 20 0 no 0.345 0 0
1 116 GLY QA 41 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.106 0 0
1 117 PRO QB 18 no 100.0 99.5 0.628 0.632 0.003 9 0 no 0.128 0 0
1 117 PRO QD 44 no 100.0 100.0 1.612 1.612 0.000 5 0 no 0.000 0 0
1 118 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 TYR QB 10 no 100.0 98.2 8.952 9.112 0.160 15 0 no 0.676 0 2
1 121 TRP QB 8 no 100.0 99.9 7.039 7.049 0.009 16 1 no 0.238 0 0
1 122 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 123 ASN QB 23 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.178 0 0
1 125 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ILE QG 46 no 100.0 99.8 1.346 1.349 0.003 4 0 no 0.113 0 0
1 127 ASN QB 7 no 100.0 95.8 2.485 2.593 0.108 17 1 no 0.282 0 0
1 130 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 28 no 100.0 99.9 2.414 2.416 0.002 8 2 no 0.145 0 0
1 132 LEU QD 5 no 100.0 98.8 5.888 5.962 0.074 20 6 no 0.466 0 0
1 134 ASN QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 135 VAL QG 13 no 100.0 0.0 0.000 0.044 0.044 12 4 no 0.466 0 0
1 136 ASP QB 71 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.139 0 0
stop_
save_
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