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 |
|
|
548487 |
2lj7   |
17923 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 102.582
_Stereo_assign_list.Total_e_high_states 270.961
_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 1 LYS QB 43 yes 100.0 3.8 0.583 15.470 14.887 3 0 yes 3.584 40 60
1 1 LYS QG 31 no 100.0 84.6 1.656 1.957 0.301 5 0 yes 0.549 0 20
1 3 CYS QB 14 no 100.0 99.7 6.562 6.582 0.020 9 3 no 0.126 0 0
1 4 GLU QB 30 no 100.0 99.6 0.318 0.320 0.001 5 0 no 0.046 0 0
1 4 GLU QG 17 no 100.0 94.1 0.718 0.763 0.045 8 2 no 0.239 0 0
1 5 ASN QB 29 no 100.0 98.7 1.671 1.693 0.022 5 0 no 0.160 0 0
1 5 ASN QD 55 no 100.0 100.0 0.606 0.606 0.000 1 0 no 0.000 0 0
1 6 LEU QB 18 no 100.0 100.0 1.175 1.175 0.000 8 4 no 0.010 0 0
1 6 LEU QD 1 no 100.0 97.7 2.485 2.543 0.058 21 10 no 0.265 0 0
1 7 SER QB 42 no 45.0 91.1 0.116 0.128 0.011 3 0 no 0.203 0 0
1 8 ASP QB 41 no 100.0 93.6 0.548 0.585 0.038 3 0 no 0.528 0 1
1 9 SER QB 39 no 100.0 99.6 0.402 0.404 0.002 4 0 no 0.057 0 0
1 10 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 54 no 40.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LYS QG 49 no 95.0 98.4 0.911 0.926 0.015 2 0 no 0.238 0 0
1 12 GLY QA 45 no 100.0 98.8 0.734 0.742 0.009 3 3 no 0.286 0 0
1 13 PRO QB 53 yes 100.0 62.2 10.166 16.343 6.177 1 0 yes 3.612 19 20
1 13 PRO QD 44 no 100.0 98.4 0.556 0.564 0.009 3 3 no 0.286 0 0
1 16 PRO QD 28 no 100.0 97.9 0.644 0.658 0.014 5 0 no 0.213 0 0
1 18 GLY QA 52 no 90.0 56.4 0.008 0.015 0.007 1 0 no 0.234 0 0
1 21 ASN QB 9 no 80.0 97.5 1.841 1.888 0.047 10 4 no 0.403 0 0
1 21 ASN QD 33 no 100.0 96.6 0.851 0.881 0.030 5 5 no 0.403 0 0
1 22 LYS QB 38 no 100.0 98.6 0.018 0.018 0.000 4 0 no 0.028 0 0
1 22 LYS QG 51 no 50.0 3.4 0.964 28.127 27.163 1 0 yes 5.745 20 20
1 23 HIS QB 11 no 80.0 48.4 0.033 0.069 0.035 9 0 no 0.233 0 0
1 24 CYS QB 13 no 100.0 97.8 1.217 1.245 0.028 9 3 no 0.199 0 0
1 25 LYS QB 16 no 100.0 54.2 8.070 14.896 6.827 8 0 yes 3.139 20 20
1 25 LYS QD 56 no 35.0 98.4 0.208 0.212 0.003 1 1 no 0.245 0 0
1 25 LYS QG 20 no 100.0 97.0 1.097 1.131 0.034 7 0 no 0.299 0 0
1 26 GLU QB 32 yes 100.0 54.7 10.928 19.969 9.041 5 1 yes 3.128 20 40
1 26 GLU QG 25 no 100.0 100.0 2.948 2.949 0.001 6 1 yes 0.520 0 20
1 27 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 37 no 100.0 97.9 2.219 2.266 0.048 4 0 no 0.201 0 0
1 28 GLU QB 4 yes 100.0 52.7 24.746 46.991 22.245 13 2 yes 3.353 60 60
1 29 HIS QB 47 no 100.0 99.8 0.149 0.149 0.000 2 0 no 0.032 0 0
1 30 LEU QB 6 no 100.0 100.0 6.087 6.089 0.002 13 7 no 0.124 0 0
1 30 LEU QD 3 no 100.0 100.0 17.454 17.461 0.007 17 10 no 0.169 0 0
1 31 LEU QB 8 no 100.0 99.7 3.160 3.169 0.009 11 3 no 0.108 0 0
1 31 LEU QD 2 no 100.0 76.1 29.006 38.136 9.130 20 7 yes 3.159 20 20
1 32 SER QB 36 no 100.0 100.0 1.336 1.337 0.000 4 0 no 0.096 0 0
1 33 GLY QA 27 no 100.0 99.9 0.447 0.447 0.000 5 0 no 0.079 0 0
1 34 ARG QB 24 no 100.0 99.6 1.928 1.935 0.007 6 0 no 0.127 0 0
1 34 ARG QG 35 no 95.0 91.2 0.000 0.000 0.000 4 0 no 0.038 0 0
1 35 CYS QB 46 no 100.0 99.7 1.868 1.874 0.006 2 0 no 0.146 0 0
1 36 ARG QB 23 no 100.0 96.1 2.092 2.178 0.086 6 0 no 0.446 0 0
1 38 ASP QB 40 no 45.0 99.9 0.001 0.001 0.000 3 0 no 0.004 0 0
1 40 ARG QB 10 no 100.0 98.9 3.552 3.593 0.041 10 6 no 0.202 0 0
1 40 ARG QD 15 no 100.0 89.1 0.215 0.241 0.026 9 4 no 0.202 0 0
1 41 CYS QB 34 no 95.0 100.0 0.003 0.003 0.000 4 0 no 0.178 0 0
1 42 TRP QB 26 no 100.0 90.0 0.287 0.319 0.032 6 2 no 0.239 0 0
1 43 CYS QB 7 no 100.0 99.5 3.968 3.988 0.019 12 6 no 0.156 0 0
1 45 ARG QB 5 no 100.0 95.6 2.295 2.401 0.105 13 3 no 0.359 0 0
1 45 ARG QG 22 no 100.0 47.2 5.337 11.315 5.978 7 2 yes 2.541 20 20
1 46 ASN QB 12 no 100.0 99.6 2.412 2.422 0.010 9 3 no 0.100 0 0
1 46 ASN QD 19 no 100.0 100.0 0.265 0.265 0.000 8 7 no 0.000 0 0
1 47 CYS QB 21 no 100.0 99.6 1.517 1.523 0.006 7 2 no 0.085 0 0
stop_
save_
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