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 |
|
|
536381 |
2lgv   |
17824 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.657
_Stereo_assign_list.Total_e_high_states 334.541
_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 10 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ILE QG 74 no 10.0 75.5 0.032 0.043 0.011 3 0 no 0.281 0 0
1 31 VAL QG 39 no 100.0 99.2 3.973 4.004 0.031 8 0 no 0.345 0 0
1 33 ASN QB 38 no 80.0 95.4 0.180 0.189 0.009 8 0 no 0.204 0 0
1 34 CYS QB 19 no 100.0 76.1 0.065 0.085 0.020 14 0 no 0.292 0 0
1 36 ILE QG 26 no 100.0 68.7 0.036 0.052 0.016 13 3 no 0.252 0 0
1 37 CYS QB 23 no 100.0 99.8 3.233 3.240 0.007 13 1 no 0.171 0 0
1 38 ARG QB 49 no 100.0 96.1 0.460 0.479 0.019 7 0 no 0.205 0 0
1 38 ARG QG 62 no 100.0 0.0 0.000 0.016 0.016 5 0 no 0.327 0 0
1 39 ASN QB 55 no 100.0 100.0 0.048 0.048 0.000 6 0 no 0.302 0 0
1 40 HIS QB 61 no 80.0 92.2 0.055 0.060 0.005 5 0 no 0.135 0 0
1 41 ILE QG 29 no 95.0 58.7 0.025 0.043 0.018 12 4 no 0.193 0 0
1 42 MET QB 67 no 35.0 97.1 1.633 1.682 0.049 5 2 no 0.351 0 0
1 44 LEU QB 16 no 100.0 100.0 2.493 2.493 0.000 17 10 no 0.003 0 0
1 44 LEU QD 7 no 100.0 99.7 17.593 17.648 0.056 22 10 no 0.294 0 0
1 45 CYS QB 50 no 100.0 99.9 0.285 0.285 0.000 7 1 no 0.050 0 0
1 46 ILE QG 31 no 25.0 33.9 0.034 0.099 0.065 11 2 no 0.329 0 0
1 47 GLU QB 58 no 80.0 77.3 0.168 0.217 0.049 6 3 no 0.282 0 0
1 47 GLU QG 32 no 20.0 70.8 0.199 0.282 0.082 10 1 no 0.492 0 0
1 48 CYS QB 46 no 100.0 79.6 0.058 0.073 0.015 8 4 no 0.170 0 0
1 49 GLN QB 82 no 100.0 98.8 1.151 1.165 0.014 2 0 no 0.189 0 0
1 49 GLN QG 14 no 100.0 97.2 1.247 1.284 0.036 17 6 no 0.281 0 0
1 51 ASN QB 22 no 100.0 99.1 1.314 1.326 0.012 14 4 no 0.239 0 0
1 51 ASN QD 30 no 100.0 97.6 2.886 2.957 0.071 12 6 no 0.337 0 0
1 52 GLN QB 81 no 85.0 94.3 0.378 0.401 0.023 2 0 no 0.492 0 0
1 52 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 SER QB 53 no 100.0 99.4 4.686 4.715 0.029 7 3 no 0.333 0 0
1 58 GLU QB 54 no 95.0 27.1 0.003 0.012 0.009 6 0 no 0.246 0 0
1 58 GLU QG 72 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.077 0 0
1 59 GLU QB 80 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.116 0 0
1 59 GLU QG 37 no 0.0 0.0 0.000 0.011 0.011 8 0 no 0.201 0 0
1 60 CYS QB 36 no 100.0 98.9 0.327 0.331 0.004 9 3 no 0.188 0 0
1 62 VAL QG 2 no 100.0 99.6 10.157 10.194 0.037 31 3 no 0.290 0 0
1 64 TRP QB 13 yes 100.0 89.1 0.122 0.137 0.015 17 6 no 0.208 0 0
1 65 GLY QA 5 no 100.0 99.1 2.837 2.862 0.024 22 3 no 0.187 0 0
1 67 CYS QB 60 no 60.0 98.1 0.936 0.954 0.018 5 0 no 0.208 0 0
1 68 ASN QB 79 no 100.0 100.0 0.027 0.027 0.000 2 0 no 0.468 0 0
1 69 HIS QB 33 no 100.0 99.5 3.822 3.841 0.019 10 2 no 0.161 0 0
1 71 PHE QB 9 no 100.0 95.4 1.425 1.494 0.069 19 4 no 0.254 0 0
1 71 PHE QD 11 yes 100.0 100.0 63.347 63.350 0.003 19 6 no 0.098 0 0
1 71 PHE QE 15 yes 100.0 99.8 29.724 29.795 0.070 17 8 no 0.296 0 0
1 72 HIS QB 21 no 100.0 85.7 0.043 0.050 0.007 14 4 no 0.254 0 0
1 73 PHE QB 27 no 100.0 90.5 0.119 0.132 0.012 12 1 no 0.183 0 0
1 73 PHE QD 34 no 100.0 89.5 32.012 35.763 3.750 9 1 no 0.000 0 0
1 74 HIS QB 71 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.074 0 0
1 75 CYS QB 6 no 100.0 74.2 5.962 8.035 2.073 22 4 no 0.212 0 0
1 76 ILE QG 10 yes 100.0 54.2 2.052 3.784 1.732 19 5 yes 0.669 0 11
1 77 SER QB 41 no 70.0 93.6 0.644 0.688 0.044 8 1 no 0.469 0 0
1 78 ARG QB 51 no 85.0 99.9 4.169 4.172 0.003 7 2 no 0.161 0 0
1 78 ARG QD 66 no 10.0 100.0 0.034 0.034 0.000 5 2 no 0.000 0 0
1 78 ARG QG 56 no 60.0 89.7 0.494 0.551 0.057 6 1 no 0.469 0 0
1 79 TRP QB 17 no 100.0 97.8 0.017 0.018 0.000 16 0 no 0.127 0 0
1 80 LEU QB 20 no 90.0 85.0 0.011 0.013 0.002 14 4 no 0.212 0 0
1 80 LEU QD 1 no 100.0 99.3 25.515 25.687 0.171 38 14 no 0.401 0 0
1 81 LYS QD 78 no 95.0 2.3 0.000 0.001 0.001 2 0 no 0.103 0 0
1 81 LYS QE 64 no 100.0 1.0 0.000 0.004 0.003 5 1 no 0.157 0 0
1 81 LYS QG 40 no 100.0 65.5 0.008 0.012 0.004 8 1 no 0.251 0 0
1 83 ARG QB 25 no 100.0 100.0 0.019 0.019 0.000 13 3 no 0.156 0 0
1 83 ARG QD 35 no 100.0 97.4 0.373 0.383 0.010 9 3 no 0.207 0 0
1 83 ARG QG 70 no 100.0 95.6 0.342 0.358 0.016 4 0 no 0.229 0 0
1 84 GLN QB 68 no 100.0 100.0 0.058 0.058 0.000 5 3 no 0.318 0 0
1 84 GLN QG 69 no 80.0 93.1 0.666 0.715 0.049 4 0 no 0.506 0 2
1 85 VAL QG 3 no 100.0 99.5 16.030 16.108 0.078 26 9 no 0.318 0 0
1 86 CYS QB 12 no 100.0 99.2 3.299 3.327 0.027 18 6 no 0.234 0 0
1 87 PRO QB 63 no 65.0 10.0 0.002 0.019 0.017 5 1 no 0.269 0 0
1 87 PRO QD 8 no 100.0 95.4 1.433 1.502 0.069 19 4 no 0.327 0 0
1 87 PRO QG 57 no 45.0 98.3 0.023 0.023 0.000 6 2 no 0.070 0 0
1 88 LEU QB 44 no 100.0 91.8 0.441 0.480 0.039 8 3 no 0.296 0 0
1 88 LEU QD 4 no 100.0 99.5 24.645 24.780 0.135 23 8 no 0.204 0 0
1 89 ASP QB 28 no 100.0 97.2 1.812 1.864 0.052 12 2 no 0.400 0 0
1 90 ASN QB 47 no 100.0 94.4 0.273 0.289 0.016 8 5 no 0.215 0 0
1 91 ARG QB 45 no 100.0 98.2 3.542 3.606 0.064 8 4 no 0.592 0 2
1 91 ARG QD 83 no 100.0 78.1 0.001 0.001 0.000 2 2 no 0.125 0 0
1 92 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 TRP QB 24 no 70.0 27.8 0.019 0.068 0.049 13 3 no 0.243 0 0
1 95 PHE QB 75 no 100.0 100.0 0.022 0.022 0.000 3 2 no 0.147 0 0
1 95 PHE QD 43 yes 100.0 99.9 20.888 20.910 0.022 8 2 no 0.147 0 0
1 95 PHE QE 52 yes 100.0 100.0 15.015 15.015 0.000 7 3 no 0.000 0 0
1 96 GLN QB 18 no 100.0 98.7 1.661 1.682 0.022 15 5 no 0.191 0 0
1 97 LYS QB 59 no 95.0 99.9 0.002 0.002 0.000 5 0 no 0.174 0 0
1 97 LYS QG 77 no 10.0 99.9 0.013 0.013 0.000 2 0 no 0.010 0 0
1 98 TYR QB 48 no 10.0 81.0 0.017 0.021 0.004 7 0 no 0.240 0 0
1 98 TYR QD 65 no 65.0 37.0 2.205 5.955 3.750 5 2 yes 2.295 13 21
1 99 GLY QA 42 no 70.0 0.2 0.004 2.449 2.445 8 2 yes 2.485 14 14
1 100 HIS QB 76 no 95.0 99.3 0.031 0.031 0.000 2 0 no 0.056 0 0
stop_
save_
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