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 |
|
|
561892 |
4bh9   |
19144 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4bh9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.890
_Stereo_assign_list.Total_e_high_states 47.291
_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 11 LEU QD 16 no 100.0 97.7 2.904 2.972 0.068 38 15 no 0.364 0 0
1 15 LEU QD 7 no 95.0 96.7 0.727 0.752 0.025 47 9 no 0.277 0 0
1 23 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 SER QB 49 no 60.0 79.6 0.153 0.193 0.039 2 0 no 0.354 0 0
1 29 LEU QD 10 no 100.0 98.5 4.128 4.192 0.063 43 13 no 0.337 0 0
1 33 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 35 no 35.0 96.2 0.329 0.342 0.013 8 0 no 0.264 0 0
1 39 LEU QD 17 no 100.0 97.2 1.705 1.755 0.050 36 9 no 0.324 0 0
1 43 VAL QG 22 no 85.0 99.3 0.544 0.548 0.004 31 8 no 0.187 0 0
1 47 VAL QG 4 no 85.0 58.1 0.034 0.058 0.025 56 16 no 0.306 0 0
1 49 VAL QG 15 no 100.0 99.3 0.250 0.251 0.002 39 19 no 0.123 0 0
1 50 LEU QD 6 no 100.0 99.8 4.117 4.128 0.010 49 9 no 0.163 0 0
1 61 LEU QD 18 no 5.0 3.6 0.001 0.038 0.037 36 10 no 0.382 0 0
1 63 TYR QB 43 no 60.0 96.2 0.002 0.002 0.000 3 0 no 0.137 0 0
1 64 LEU QD 14 no 100.0 99.6 1.522 1.528 0.007 40 14 no 0.195 0 0
1 65 ASN QB 40 no 15.0 98.8 0.019 0.019 0.000 4 0 no 0.067 0 0
1 67 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 26 no 45.0 96.0 0.513 0.535 0.021 28 4 no 0.403 0 0
1 75 LEU QD 19 no 30.0 74.8 0.066 0.088 0.022 36 11 no 0.242 0 0
1 76 PHE QB 42 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 79 GLY QA 39 no 65.0 64.2 0.059 0.092 0.033 4 0 no 0.399 0 0
1 82 ARG QB 33 no 30.0 89.3 0.278 0.311 0.033 9 0 no 0.379 0 0
1 86 VAL QG 2 no 100.0 99.8 1.631 1.633 0.003 63 21 no 0.130 0 0
1 94 VAL QG 5 no 100.0 96.5 0.192 0.199 0.007 53 8 no 0.244 0 0
1 105 LEU QD 8 no 100.0 93.4 0.915 0.979 0.064 47 12 no 0.364 0 0
1 108 VAL QG 31 no 100.0 100.0 1.942 1.942 0.000 16 3 no 0.000 0 0
1 113 LEU QD 25 no 100.0 99.7 3.963 3.973 0.011 30 9 no 0.215 0 0
1 115 ARG QB 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.180 0 0
1 116 LEU QD 13 no 100.0 99.2 2.809 2.833 0.024 41 16 no 0.287 0 0
1 124 LEU QD 30 no 50.0 96.3 0.433 0.450 0.017 20 4 no 0.336 0 0
1 126 VAL QG 29 no 100.0 99.4 3.210 3.230 0.020 22 4 no 0.226 0 0
1 131 VAL QG 34 no 65.0 98.7 0.573 0.581 0.008 8 0 no 0.230 0 0
1 134 LEU QD 32 no 70.0 99.0 1.895 1.913 0.018 13 2 no 0.268 0 0
1 139 VAL QG 20 no 90.0 97.4 1.497 1.538 0.041 36 15 no 0.289 0 0
1 141 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 147 LEU QD 27 no 100.0 0.0 0.000 0.009 0.009 26 4 no 0.255 0 0
1 148 LEU QD 28 no 10.0 100.0 0.106 0.106 0.000 22 4 no 0.000 0 0
1 150 LEU QD 12 no 80.0 97.8 0.379 0.387 0.008 41 4 no 0.182 0 0
1 162 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 VAL QG 11 no 100.0 87.1 0.131 0.150 0.019 42 5 no 0.328 0 0
1 183 VAL QG 1 no 100.0 98.8 3.411 3.451 0.040 75 15 no 0.342 0 0
1 185 ARG QB 41 no 30.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 187 LEU QD 9 no 85.0 92.3 0.241 0.261 0.020 45 13 no 0.314 0 0
1 190 LEU QD 23 no 35.0 65.2 0.051 0.078 0.027 31 10 no 0.315 0 0
1 195 LEU QD 21 no 100.0 98.1 4.485 4.571 0.086 34 14 no 0.321 0 0
1 200 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 204 VAL QG 24 no 95.0 99.1 1.022 1.032 0.010 30 4 no 0.228 0 0
1 205 VAL QG 3 no 100.0 98.5 0.152 0.155 0.002 57 16 no 0.195 0 0
1 206 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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