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 |
|
|
547038 |
2lu7   |
18511 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.512
_Stereo_assign_list.Total_e_high_states 111.034
_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 3 MET QG 39 no 15.0 98.8 0.013 0.013 0.000 11 2 no 0.055 0 0
1 5 ARG QB 78 no 20.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 ARG QG 65 no 30.0 97.3 0.003 0.003 0.000 5 2 no 0.039 0 0
1 6 VAL QG 5 no 100.0 99.9 18.053 18.065 0.012 35 12 no 0.190 0 0
1 7 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 16 no 70.0 100.0 0.123 0.123 0.000 21 13 no 0.015 0 0
1 10 PRO QB 58 no 100.0 83.8 0.526 0.627 0.101 6 2 no 0.439 0 0
1 10 PRO QD 35 no 80.0 100.0 0.195 0.195 0.000 12 2 no 0.000 0 0
1 10 PRO QG 72 no 45.0 89.1 0.037 0.041 0.004 4 3 no 0.178 0 0
1 11 GLY QA 71 no 50.0 99.6 0.011 0.011 0.000 4 2 no 0.031 0 0
1 12 GLY QA 80 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.031 0 0
1 14 LEU QB 19 no 100.0 86.0 0.000 0.000 0.000 19 7 no 0.033 0 0
1 14 LEU QD 6 no 100.0 100.0 3.112 3.113 0.001 34 16 no 0.089 0 0
1 15 GLU QB 37 no 100.0 97.6 0.165 0.169 0.004 12 6 no 0.156 0 0
1 15 GLU QG 34 no 70.0 97.5 0.045 0.046 0.001 13 10 no 0.076 0 0
1 16 LEU QB 25 no 95.0 100.0 0.329 0.329 0.000 16 5 no 0.000 0 0
1 16 LEU QD 3 no 100.0 99.9 3.110 3.112 0.002 38 21 no 0.167 0 0
1 17 VAL QG 17 no 100.0 100.0 3.388 3.388 0.000 20 3 no 0.007 0 0
1 18 VAL QG 4 no 100.0 99.7 2.368 2.376 0.008 37 15 no 0.167 0 0
1 19 HIS QB 92 no 10.0 100.0 0.018 0.018 0.000 1 1 no 0.000 0 0
1 20 LEU QB 48 no 95.0 95.9 0.738 0.770 0.032 9 2 no 0.390 0 0
1 20 LEU QD 12 no 100.0 99.7 4.514 4.527 0.013 24 10 no 0.241 0 0
1 22 GLY QA 61 no 70.0 92.6 0.118 0.127 0.009 6 4 no 0.228 0 0
1 23 PRO QB 86 no 40.0 67.7 0.020 0.029 0.009 2 2 no 0.228 0 0
1 23 PRO QD 85 no 20.0 99.7 0.054 0.054 0.000 2 1 no 0.041 0 0
1 25 GLY QA 79 no 10.0 96.4 0.061 0.064 0.002 3 2 no 0.212 0 0
1 26 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 VAL QG 15 no 100.0 99.9 4.263 4.265 0.002 21 11 no 0.212 0 0
1 28 ARG QB 55 no 65.0 99.3 0.462 0.465 0.003 7 2 no 0.149 0 0
1 29 TRP QB 21 no 100.0 100.0 0.000 0.000 0.000 19 10 no 0.055 0 0
1 30 TYR QB 26 no 100.0 99.6 0.776 0.779 0.003 16 8 no 0.149 0 0
1 31 LYS QB 24 no 100.0 52.5 0.016 0.030 0.014 16 5 no 0.210 0 0
1 31 LYS QD 54 no 10.0 98.6 0.057 0.058 0.001 7 2 no 0.117 0 0
1 31 LYS QE 41 no 55.0 98.7 0.369 0.374 0.005 11 4 no 0.169 0 0
1 31 LYS QG 43 no 100.0 99.9 0.019 0.019 0.000 10 4 no 0.294 0 0
1 32 ASP QB 66 no 100.0 99.9 0.018 0.018 0.000 5 3 no 0.294 0 0
1 33 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 GLU QB 50 no 30.0 89.0 0.040 0.045 0.005 8 1 no 0.111 0 0
1 34 GLU QG 64 no 30.0 94.4 0.092 0.097 0.005 5 1 no 0.311 0 0
1 35 ARG QB 46 no 100.0 100.0 0.025 0.025 0.000 9 1 no 0.311 0 0
1 35 ARG QG 44 no 100.0 98.5 2.270 2.304 0.033 9 0 no 0.254 0 0
1 36 LEU QB 28 no 70.0 99.2 0.283 0.285 0.002 15 9 no 0.168 0 0
1 36 LEU QD 14 no 100.0 98.9 2.743 2.773 0.030 21 8 no 0.284 0 0
1 38 SER QB 27 no 25.0 98.2 0.017 0.017 0.000 15 7 no 0.075 0 0
1 39 GLN QB 74 no 20.0 97.1 0.090 0.092 0.003 3 0 no 0.209 0 0
1 41 ARG QB 59 no 5.0 97.9 0.007 0.007 0.000 6 3 no 0.055 0 0
1 42 VAL QG 11 no 100.0 100.0 8.557 8.559 0.001 24 10 no 0.145 0 0
1 43 GLN QB 47 no 100.0 99.9 0.741 0.741 0.001 9 2 no 0.093 0 0
1 43 GLN QG 57 no 35.0 100.0 0.028 0.028 0.000 6 1 no 0.000 0 0
1 44 LEU QB 49 no 100.0 100.0 1.031 1.031 0.000 9 3 no 0.021 0 0
1 44 LEU QD 7 no 100.0 99.5 2.582 2.596 0.014 32 13 no 0.152 0 0
1 45 GLU QB 53 no 100.0 99.8 2.876 2.883 0.007 7 2 no 0.126 0 0
1 45 GLU QG 77 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 46 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ARG QB 68 no 55.0 92.7 0.009 0.010 0.001 4 1 no 0.108 0 0
1 51 GLN QB 30 no 10.0 100.0 0.035 0.035 0.000 14 6 no 0.000 0 0
1 51 GLN QE 60 no 85.0 96.4 0.149 0.155 0.006 6 4 no 0.241 0 0
1 51 GLN QG 32 no 15.0 39.2 0.004 0.011 0.007 14 9 no 0.192 0 0
1 52 VAL QG 8 no 100.0 99.9 5.458 5.462 0.004 32 14 no 0.156 0 0
1 53 LEU QB 20 no 100.0 100.0 0.010 0.010 0.000 19 8 no 0.152 0 0
1 53 LEU QD 9 no 100.0 96.6 0.933 0.966 0.033 29 8 no 0.364 0 0
1 54 ARG QB 33 no 100.0 99.6 0.198 0.199 0.001 13 8 no 0.076 0 0
1 54 ARG QG 31 no 65.0 100.0 0.318 0.318 0.000 14 7 no 0.008 0 0
1 55 VAL QG 10 no 100.0 100.0 3.729 3.730 0.001 24 7 no 0.141 0 0
1 56 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QG 67 no 5.0 93.2 0.001 0.001 0.000 4 0 no 0.033 0 0
1 57 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ARG QB 63 no 80.0 99.4 0.352 0.354 0.002 5 0 no 0.146 0 0
1 62 ASP QB 29 no 95.0 3.9 0.000 0.003 0.003 14 6 no 0.242 0 0
1 64 GLY QA 36 no 95.0 91.6 0.320 0.349 0.029 12 5 no 0.207 0 0
1 65 GLU QB 38 no 100.0 86.2 0.140 0.162 0.022 11 2 no 0.224 0 0
1 65 GLU QG 45 no 15.0 100.0 0.022 0.022 0.000 9 1 no 0.000 0 0
1 66 TYR QB 22 no 70.0 100.0 0.034 0.034 0.000 17 7 no 0.000 0 0
1 67 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LEU QD 13 no 100.0 99.9 5.133 5.138 0.004 22 8 no 0.194 0 0
1 68 CYS QB 51 no 25.0 96.6 0.021 0.022 0.001 8 2 no 0.088 0 0
1 69 ASP QB 40 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.049 0 0
1 71 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 GLN QB 76 no 5.0 97.2 0.001 0.001 0.000 3 1 no 0.029 0 0
1 74 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 ARG QD 75 no 5.0 65.5 0.003 0.004 0.001 3 1 no 0.154 0 0
1 76 ILE QG 52 no 5.0 76.9 0.000 0.000 0.000 7 1 no 0.034 0 0
1 77 PHE QB 23 no 45.0 60.5 0.035 0.057 0.023 17 11 no 0.246 0 0
1 78 LEU QD 18 no 100.0 100.0 4.604 4.605 0.001 20 7 no 0.145 0 0
1 79 VAL QG 2 no 100.0 100.0 7.169 7.171 0.002 41 14 no 0.190 0 0
1 81 VAL QG 1 no 100.0 100.0 17.403 17.410 0.006 43 14 no 0.150 0 0
1 82 GLU QB 73 no 15.0 97.9 0.016 0.016 0.000 3 0 no 0.074 0 0
1 83 GLU QB 62 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.037 0 0
1 83 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QB 84 no 40.0 66.1 0.064 0.097 0.033 2 1 no 0.336 0 0
stop_
save_
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