NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381735 |
1j7m   |
5012 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 3.362
_Stereo_assign_list.Total_e_high_states 55.483
_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 MET QB 47 no 58.0 1.7 0.000 0.011 0.011 4 0 no 0.272 0 0
1 11 MET QG 59 no 18.0 55.7 0.007 0.013 0.006 2 0 no 0.288 0 0
1 12 SER QB 46 no 100.0 99.0 0.329 0.332 0.003 4 0 no 0.237 0 0
1 14 VAL QG 9 no 52.0 18.8 0.241 1.277 1.037 10 2 yes 1.117 11 69
1 15 GLY QA 29 no 96.0 87.8 0.075 0.085 0.010 6 0 no 0.309 0 0
1 16 GLY QA 24 no 100.0 100.0 1.893 1.893 0.001 7 0 no 0.094 0 0
1 17 ASN QB 40 no 4.0 0.3 0.000 0.050 0.050 5 3 no 0.370 0 0
1 17 ASN QD 14 no 100.0 98.7 4.815 4.879 0.065 9 4 no 0.370 0 0
1 18 SER QB 19 no 100.0 87.0 0.219 0.252 0.033 8 0 no 0.393 0 0
1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QD 28 no 82.0 99.6 0.022 0.022 0.000 6 0 no 0.037 0 0
1 23 CYS QB 23 no 100.0 99.6 0.502 0.504 0.002 7 0 no 0.101 0 0
1 24 VAL QG 12 no 100.0 99.8 0.693 0.695 0.001 9 0 no 0.247 0 0
1 25 PHE QB 44 no 100.0 90.4 0.302 0.334 0.032 4 0 no 0.226 0 0
1 26 PRO QB 37 no 100.0 96.1 0.040 0.041 0.002 5 0 no 0.120 0 0
1 26 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 27 no 100.0 99.3 0.798 0.804 0.005 6 0 no 0.188 0 0
1 29 PHE QB 11 no 100.0 97.2 0.939 0.966 0.027 9 0 no 0.668 0 1
1 30 LEU QB 15 no 100.0 85.2 1.548 1.818 0.270 9 5 yes 0.732 0 25
1 30 LEU QD 3 no 62.0 24.9 0.180 0.722 0.542 13 4 no 0.814 0 50
1 31 GLY QA 57 no 100.0 100.0 0.047 0.047 0.000 2 0 no 0.000 0 0
1 32 ASN QB 10 no 100.0 98.5 1.860 1.889 0.029 10 3 no 0.540 0 1
1 32 ASN QD 41 no 100.0 98.7 0.528 0.535 0.007 5 4 no 0.153 0 0
1 33 LYS QB 36 no 100.0 55.1 0.202 0.367 0.165 5 0 no 0.462 0 0
1 34 TYR QB 18 no 100.0 99.6 2.100 2.109 0.009 8 0 no 0.162 0 0
1 35 GLU QB 49 no 100.0 77.1 0.288 0.374 0.086 4 1 no 0.307 0 0
1 35 GLU QG 48 no 100.0 99.9 0.314 0.314 0.000 4 1 no 0.107 0 0
1 36 SER QB 35 no 100.0 74.3 0.108 0.146 0.038 5 0 no 0.255 0 0
1 37 CYS QB 20 no 100.0 97.4 2.310 2.372 0.063 8 1 no 0.301 0 0
1 39 SER QB 55 no 100.0 99.2 3.089 3.115 0.026 3 1 no 0.285 0 0
1 41 GLY QA 43 no 82.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0
1 42 ARG QB 4 no 100.0 93.4 0.828 0.886 0.058 13 5 no 0.411 0 0
1 42 ARG QD 7 no 100.0 99.4 2.193 2.207 0.014 11 6 no 0.409 0 0
1 42 ARG QG 1 no 96.0 92.8 0.112 0.121 0.009 14 8 no 0.188 0 0
1 44 ASP QB 34 no 98.0 78.8 0.170 0.216 0.046 5 0 no 0.310 0 0
1 45 GLY QA 56 no 70.0 43.7 0.023 0.053 0.030 2 0 no 0.308 0 0
1 46 LYS QB 2 no 100.0 99.4 3.094 3.111 0.018 13 4 no 0.424 0 0
1 46 LYS QG 25 no 78.0 92.4 1.189 1.287 0.098 7 3 no 0.843 0 2
1 47 MET QB 6 no 100.0 97.8 2.481 2.536 0.055 11 4 no 0.341 0 0
1 48 TRP QB 8 no 100.0 89.7 0.505 0.563 0.058 10 0 no 0.334 0 0
1 49 CYS QB 22 no 100.0 99.7 0.787 0.790 0.003 7 0 no 0.243 0 0
1 54 ASN QB 21 no 100.0 99.5 2.677 2.691 0.015 8 4 no 0.133 0 0
1 54 ASN QD 39 no 100.0 96.5 0.381 0.395 0.014 5 3 no 0.133 0 0
1 55 TYR QB 17 no 100.0 100.0 1.199 1.199 0.000 8 0 no 0.045 0 0
1 56 ASP QB 33 no 100.0 98.2 0.334 0.340 0.006 5 0 no 0.161 0 0
1 57 ASP QB 30 no 100.0 99.8 2.535 2.539 0.005 6 1 no 0.101 0 0
1 58 ASP QB 16 no 100.0 99.6 0.488 0.490 0.002 8 0 no 0.251 0 0
1 59 ARG QB 32 no 100.0 98.0 0.713 0.728 0.015 6 2 no 0.187 0 0
1 59 ARG QG 31 no 100.0 99.2 1.023 1.031 0.008 6 2 no 0.199 0 0
1 60 LYS QB 26 no 100.0 99.8 1.269 1.272 0.003 6 0 no 0.257 0 0
1 60 LYS QG 54 no 100.0 99.4 0.802 0.806 0.005 3 1 no 0.201 0 0
1 61 TRP QB 5 no 100.0 83.6 1.007 1.204 0.198 12 0 no 0.637 0 13
1 63 PHE QB 13 no 100.0 96.1 0.471 0.490 0.019 9 2 no 0.329 0 0
1 64 CYS QB 38 no 100.0 99.6 1.252 1.258 0.005 5 2 no 0.201 0 0
1 65 PRO QD 51 no 100.0 99.8 0.089 0.090 0.000 4 2 no 0.052 0 0
1 65 PRO QG 50 no 100.0 91.8 1.694 1.844 0.150 4 2 no 0.457 0 0
1 66 ASP QB 53 no 22.0 72.4 0.021 0.029 0.008 3 0 no 0.247 0 0
1 67 GLN QB 42 no 98.0 99.5 0.577 0.580 0.003 4 0 no 0.373 0 0
1 67 GLN QE 52 no 96.0 100.0 0.684 0.684 0.000 3 0 no 0.060 0 0
stop_
save_
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