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 |
|
|
547423 |
2lgd   |
17805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.075
_Stereo_assign_list.Total_e_high_states 417.410
_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 5 LEU QB 10 no 100.0 99.9 8.541 8.550 0.010 22 3 no 0.116 0 0
1 6 PRO QB 51 no 100.0 100.0 6.797 6.799 0.001 11 1 no 0.056 0 0
1 6 PRO QG 60 no 100.0 99.9 6.699 6.707 0.008 9 1 no 0.116 0 0
1 7 ILE QG 27 no 100.0 99.9 5.767 5.773 0.006 16 3 no 0.098 0 0
1 8 ILE QG 36 no 100.0 100.0 3.286 3.286 0.000 14 0 no 0.017 0 0
1 10 LYS QB 34 no 100.0 100.0 2.336 2.337 0.001 15 2 no 0.099 0 0
1 10 LYS QG 39 no 100.0 100.0 3.687 3.687 0.000 14 3 no 0.040 0 0
1 11 TRP QB 18 no 100.0 32.1 10.785 33.554 22.769 19 8 no 0.055 0 0
1 12 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 98 no 100.0 100.0 1.594 1.594 0.000 1 1 no 0.011 0 0
1 14 GLN QB 69 no 100.0 100.0 1.080 1.080 0.000 7 2 no 0.000 0 0
1 15 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
1 16 TYR QB 43 no 100.0 99.6 3.257 3.269 0.012 13 1 no 0.090 0 0
1 16 TYR QD 52 yes 100.0 100.0 56.398 56.398 0.000 11 2 no 0.042 0 0
1 16 TYR QE 54 yes 100.0 100.0 36.456 36.456 0.000 11 4 no 0.016 0 0
1 18 VAL QG 4 no 100.0 86.4 19.071 22.061 2.990 29 3 no 0.108 0 0
1 21 LEU QB 44 no 100.0 100.0 3.974 3.974 0.000 13 4 no 0.000 0 0
1 21 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.005 0 0
1 22 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 23 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.037 0 0
1 24 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 3 no 100.0 99.7 38.521 38.620 0.099 30 7 no 0.319 0 0
1 28 LEU QB 21 no 100.0 98.8 2.707 2.741 0.034 18 8 no 0.247 0 0
1 28 LEU QD 59 no 100.0 0.0 0.000 0.074 0.074 10 4 no 0.311 0 0
1 29 ASP QB 14 no 100.0 99.6 2.973 2.984 0.011 20 2 no 0.155 0 0
1 30 LEU QB 5 no 100.0 99.9 2.057 2.058 0.001 27 9 no 0.072 0 0
1 30 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 LYS QB 38 no 100.0 100.0 2.848 2.848 0.000 14 3 no 0.000 0 0
1 31 LYS QD 22 no 100.0 100.0 3.565 3.565 0.001 17 3 no 0.057 0 0
1 31 LYS QE 50 no 100.0 99.5 3.375 3.394 0.018 11 1 no 0.214 0 0
1 32 GLN QB 68 no 100.0 100.0 1.293 1.293 0.000 7 0 no 0.038 0 0
1 32 GLN QG 42 no 100.0 100.0 4.299 4.299 0.000 13 0 no 0.007 0 0
1 33 PHE QD 65 yes 100.0 100.0 14.630 14.637 0.007 8 3 no 0.108 0 0
1 34 LEU QB 23 no 100.0 99.7 4.473 4.485 0.012 17 4 no 0.176 0 0
1 34 LEU QD 2 no 100.0 86.0 27.644 32.151 4.508 30 7 no 0.115 0 0
1 35 LYS QB 26 no 100.0 96.8 7.667 7.917 0.250 16 3 yes 0.694 0 11
1 35 LYS QD 8 no 100.0 99.2 5.117 5.156 0.039 23 8 no 0.198 0 0
1 35 LYS QG 15 no 100.0 99.5 2.925 2.940 0.015 20 4 no 0.194 0 0
1 37 LEU QB 24 no 100.0 100.0 1.560 1.560 0.000 17 6 no 0.000 0 0
1 37 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 GLY QA 64 no 100.0 99.9 3.537 3.539 0.002 8 2 no 0.088 0 0
1 40 VAL QG 7 no 100.0 0.0 0.000 0.040 0.040 24 8 no 0.337 0 0
1 41 LEU QB 35 no 100.0 100.0 2.847 2.847 0.000 15 8 no 0.046 0 0
1 41 LEU QD 1 no 100.0 99.9 16.590 16.606 0.017 32 10 no 0.194 0 0
1 42 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.046 0 0
1 44 ARG QB 37 no 100.0 99.8 1.642 1.645 0.003 14 1 no 0.131 0 0
1 44 ARG QG 61 no 100.0 99.9 0.925 0.926 0.001 9 2 no 0.084 0 0
1 45 GLN QG 40 no 100.0 0.0 0.000 0.025 0.025 14 4 no 0.628 0 1
1 46 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 47 LEU QB 9 no 100.0 100.0 6.024 6.026 0.002 23 9 no 0.073 0 0
1 47 LEU QD 58 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.137 0 0
1 48 LEU QB 16 no 100.0 100.0 4.050 4.052 0.002 20 9 no 0.104 0 0
1 48 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QB 29 no 100.0 99.6 0.321 0.322 0.001 16 4 no 0.058 0 0
1 51 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 90 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.058 0 0
1 55 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 56 PRO QB 72 no 100.0 99.9 1.167 1.168 0.001 6 0 no 0.035 0 0
1 56 PRO QD 41 no 100.0 100.0 1.576 1.576 0.000 13 0 no 0.017 0 0
1 56 PRO QG 71 no 100.0 100.0 0.965 0.965 0.000 6 0 no 0.007 0 0
1 58 GLU QB 48 no 100.0 99.9 2.465 2.467 0.002 12 0 no 0.080 0 0
1 58 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 59 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 47 no 100.0 0.0 0.000 0.013 0.013 12 0 no 0.162 0 0
1 62 LYS QB 33 no 100.0 100.0 2.522 2.522 0.000 15 1 no 0.001 0 0
1 62 LYS QG 46 no 100.0 99.4 3.529 3.550 0.020 12 0 no 0.139 0 0
1 63 LEU QB 6 no 100.0 100.0 5.714 5.714 0.000 27 10 no 0.034 0 0
1 63 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.046 0 0
1 64 GLY QA 13 no 100.0 100.0 6.389 6.391 0.002 21 6 no 0.082 0 0
1 66 LEU QB 57 no 100.0 100.0 1.017 1.017 0.000 10 4 no 0.003 0 0
1 66 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.024 0 0
1 67 LYS QB 45 no 100.0 100.0 3.607 3.607 0.000 13 7 no 0.000 0 0
1 67 LYS QD 20 no 100.0 99.8 0.304 0.305 0.001 18 7 no 0.076 0 0
1 67 LYS QG 53 no 100.0 99.9 0.811 0.812 0.000 11 3 no 0.073 0 0
1 68 LEU QB 56 no 100.0 100.0 1.030 1.030 0.000 10 4 no 0.001 0 0
1 68 LEU QD 19 no 100.0 100.0 5.831 5.833 0.001 18 6 no 0.066 0 0
1 69 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QB 62 no 100.0 100.0 0.830 0.830 0.000 8 0 no 0.000 0 0
1 70 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 93 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.250 0 0
1 74 ILE QG 17 no 100.0 99.9 4.839 4.844 0.005 19 4 no 0.098 0 0
1 75 MET QG 28 no 100.0 100.0 4.321 4.322 0.001 16 4 no 0.093 0 0
1 76 MET QB 30 no 100.0 99.6 2.213 2.221 0.008 16 6 no 0.266 0 0
1 76 MET QG 12 no 100.0 99.5 2.730 2.743 0.013 21 1 no 0.244 0 0
1 77 MET QB 80 no 100.0 100.0 1.977 1.977 0.000 5 0 no 0.000 0 0
1 77 MET QG 25 no 100.0 99.9 1.178 1.179 0.001 16 2 no 0.124 0 0
1 80 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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