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 |
|
|
498674 |
2kus   |
16745 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kus
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 45.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.348
_Stereo_assign_list.Total_e_high_states 68.787
_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 GLY QA 37 no 100.0 100.0 5.392 5.392 0.000 97 53 no 0.000 0 0
1 3 PRO QB 17 yes 100.0 99.8 0.519 0.520 0.001 142 42 no 0.033 0 0
1 3 PRO QD 23 yes 100.0 86.7 1.329 1.533 0.204 133 66 no 0.849 0 7
1 4 ASN QB 7 yes 100.0 100.0 0.882 0.882 0.000 167 55 no 0.199 0 0
1 4 ASN QD 3 yes 100.0 49.9 1.238 2.482 1.244 207 121 yes 0.915 0 34
1 5 GLY QA 40 yes 100.0 100.0 0.286 0.286 0.000 70 31 no 0.000 0 0
1 6 GLN QB 6 yes 100.0 98.9 5.767 5.832 0.065 177 89 no 0.003 0 0
1 6 GLN QE 4 no 100.0 65.2 3.418 5.243 1.826 203 119 no 0.000 0 0
1 6 GLN QG 10 no 100.0 100.0 3.020 3.020 0.000 153 68 no 0.006 0 0
1 8 GLY QA 38 no 100.0 100.0 0.060 0.060 0.000 93 53 no 0.246 0 0
1 9 PRO QB 9 yes 100.0 21.9 0.126 0.575 0.449 154 54 no 0.337 0 0
1 9 PRO QG 5 no 100.0 38.8 0.070 0.180 0.110 179 60 yes 0.585 0 20
1 10 GLY QA 25 no 100.0 86.7 0.049 0.056 0.007 128 59 no 0.238 0 0
1 11 TRP QB 14 yes 100.0 99.9 6.247 6.250 0.003 146 45 no 0.050 0 0
1 12 GLY QA 39 yes 100.0 99.8 0.160 0.161 0.000 73 39 no 0.050 0 0
1 13 GLY QA 41 no 100.0 99.7 0.226 0.227 0.001 60 25 no 0.045 0 0
1 14 CYS QB 24 yes 100.0 100.0 3.306 3.306 0.000 130 50 no 0.030 0 0
1 15 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 142 65 no 0.003 0 0
1 16 GLY QA 34 no 60.0 26.8 0.130 0.485 0.355 105 57 yes 0.916 0 12
1 17 GLY QA 28 no 40.0 19.7 0.005 0.025 0.020 116 49 no 0.251 0 0
1 18 LEU QB 8 no 100.0 78.2 5.737 7.341 1.603 165 87 no 0.090 0 0
1 18 LEU QD 20 no 100.0 100.0 2.434 2.434 0.000 139 67 no 0.000 0 0
1 19 CYS QB 35 yes 100.0 100.0 1.510 1.510 0.000 103 34 no 0.030 0 0
1 20 CYS QB 21 no 100.0 99.8 0.028 0.028 0.000 137 43 no 0.035 0 0
1 21 SER QB 42 yes 100.0 99.6 2.255 2.263 0.008 60 30 no 0.119 0 0
1 22 GLN QB 12 no 95.0 81.1 0.003 0.003 0.001 151 72 no 0.226 0 0
1 22 GLN QE 1 no 95.0 99.7 1.034 1.037 0.003 237 135 no 0.226 0 0
1 22 GLN QG 19 no 70.0 70.3 0.002 0.002 0.001 139 64 no 0.172 0 0
1 23 TYR QB 31 yes 100.0 100.0 0.212 0.212 0.000 109 43 no 0.000 0 0
1 24 GLY QA 13 yes 100.0 100.0 0.127 0.127 0.000 148 69 no 0.009 0 0
1 25 TYR QB 29 yes 100.0 99.9 3.181 3.183 0.002 111 34 no 0.049 0 0
1 26 CYS QB 16 no 100.0 99.2 5.481 5.528 0.046 144 58 no 0.205 0 0
1 27 GLY QA 11 no 75.0 84.5 0.033 0.039 0.006 152 54 no 0.105 0 0
1 28 SER QB 36 no 100.0 86.7 0.275 0.318 0.042 102 46 no 0.198 0 0
1 29 GLY QA 22 yes 100.0 99.4 0.536 0.539 0.003 137 74 no 0.073 0 0
1 30 PRO QB 15 yes 100.0 98.5 0.715 0.726 0.011 144 43 no 0.094 0 0
1 30 PRO QD 33 no 100.0 95.7 0.385 0.402 0.017 106 49 no 0.407 0 0
1 31 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 123 54 no 0.000 0 0
1 31 LYS QG 2 no 50.0 3.1 0.036 1.153 1.117 226 106 yes 1.512 10 17
1 32 TYR QB 27 yes 100.0 100.0 2.310 2.311 0.001 118 37 no 0.039 0 0
1 33 CYS QB 30 yes 100.0 99.8 2.905 2.912 0.007 109 39 no 0.087 0 0
1 35 HIS QB 32 no 65.0 5.3 0.011 0.205 0.195 108 32 no 0.803 0 7
stop_
save_
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