Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393460 | 1qjt RC | 4491 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qjt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 30
_Stereo_assign_list.Total_e_low_states 0.156
_Stereo_assign_list.Total_e_high_states 24.344
_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 LEU QB 78 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.179 0 0
1 1 LEU QD 77 no 16.7 91.7 0.004 0.005 0.000 8 0 no 0.100 0 0
1 2 SER QB 35 no 80.0 88.7 0.053 0.060 0.007 12 0 no 0.282 0 0
1 3 LEU QB 76 no 100.0 99.7 0.415 0.416 0.001 8 0 no 0.081 0 0
1 3 LEU QD 1 no 46.7 100.0 0.074 0.074 0.000 50 10 no 0.000 0 0
1 5 GLN QB 34 no 100.0 99.3 0.034 0.034 0.000 12 0 no 0.063 0 0
1 5 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 75 no 76.7 99.9 0.024 0.024 0.000 8 0 no 0.023 0 0
1 6 LEU QD 21 no 56.7 100.0 0.133 0.133 0.000 14 2 no 0.000 0 0
1 7 SER QB 74 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.194 0 0
1 9 GLY QA 73 no 100.0 100.0 0.020 0.020 0.000 8 0 no 0.207 0 0
1 10 ASN QB 85 no 100.0 94.5 0.023 0.024 0.001 8 4 no 0.089 0 0
1 10 ASN QD 90 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 11 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 VAL QG 8 no 100.0 100.0 0.120 0.120 0.000 22 0 no 0.035 0 0
1 13 TYR QB 72 no 86.7 99.6 0.037 0.037 0.000 8 0 no 0.041 0 0
1 14 GLU QB 15 no 100.0 100.0 0.387 0.387 0.000 16 8 no 0.000 0 0
1 14 GLU QG 44 no 100.0 100.0 0.076 0.076 0.000 12 8 no 0.000 0 0
1 15 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 TYR QB 70 no 100.0 100.0 0.046 0.046 0.000 8 0 no 0.000 0 0
1 18 ARG QB 69 no 100.0 100.0 0.189 0.189 0.000 8 0 no 0.039 0 0
1 18 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 33 no 100.0 100.0 0.351 0.351 0.000 12 0 no 0.018 0 0
1 19 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 GLN QG 41 no 46.7 96.8 0.001 0.001 0.000 12 4 no 0.024 0 0
1 20 VAL QG 2 no 100.0 99.1 1.317 1.329 0.012 46 8 no 0.170 0 0
1 21 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLU QG 11 no 53.3 85.4 0.001 0.001 0.000 20 0 no 0.031 0 0
1 23 GLY QA 67 no 93.3 86.3 0.086 0.100 0.014 8 0 no 0.406 0 0
1 24 ASN QB 83 no 60.0 50.8 0.004 0.008 0.004 8 4 no 0.143 0 0
1 24 ASN QD 82 no 100.0 100.0 0.004 0.004 0.000 8 4 no 0.143 0 0
1 26 GLY QA 66 no 100.0 100.0 0.046 0.046 0.000 8 0 no 0.249 0 0
1 28 VAL QG 7 no 10.0 3.7 0.000 0.009 0.009 24 4 no 0.170 0 0
1 29 LEU QB 65 no 76.7 94.2 0.001 0.002 0.000 8 0 no 0.037 0 0
1 31 LEU QB 32 no 100.0 100.0 0.418 0.418 0.000 12 0 no 0.013 0 0
1 31 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASP QB 64 no 66.7 98.1 0.007 0.007 0.000 8 0 no 0.040 0 0
1 36 PHE QB 40 no 100.0 99.9 0.193 0.194 0.000 12 4 no 0.038 0 0
1 37 LEU QB 63 no 100.0 100.0 0.425 0.425 0.000 8 0 no 0.032 0 0
1 37 LEU QD 9 no 23.3 100.0 0.013 0.013 0.000 22 4 no 0.000 0 0
1 38 LYS QG 62 no 26.7 9.2 0.002 0.025 0.023 8 0 no 0.479 0 0
1 39 LYS QB 61 no 100.0 100.0 0.255 0.255 0.000 8 0 no 0.000 0 0
1 39 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 SER QB 39 no 100.0 99.9 0.062 0.062 0.000 12 4 no 0.022 0 0
1 41 GLY QA 60 no 100.0 100.0 0.052 0.052 0.000 8 0 no 0.229 0 0
1 42 LEU QB 81 no 100.0 100.0 0.021 0.021 0.000 8 4 no 0.000 0 0
1 42 LEU QD 10 no 36.7 85.8 0.001 0.002 0.000 22 8 no 0.069 0 0
1 43 PRO QB 105 no 20.0 98.2 0.000 0.000 0.000 4 0 no 0.012 0 0
1 43 PRO QD 80 no 100.0 100.0 0.011 0.011 0.000 8 4 no 0.000 0 0
1 45 LEU QB 13 no 100.0 94.9 0.574 0.605 0.031 16 0 no 0.258 0 0
1 45 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ILE QG 31 no 76.7 96.9 0.019 0.020 0.001 12 0 no 0.051 0 0
1 47 LEU QB 38 no 100.0 100.0 0.734 0.734 0.000 12 4 no 0.013 0 0
1 47 LEU QD 5 no 100.0 100.0 0.831 0.831 0.000 26 4 no 0.000 0 0
1 49 LYS QB 59 no 100.0 100.0 0.950 0.950 0.000 8 0 no 0.000 0 0
1 49 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 52 ASP QB 58 no 100.0 99.8 0.034 0.034 0.000 8 0 no 0.025 0 0
1 53 LEU QB 103 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 55 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 57 ASP QB 102 no 3.3 56.5 0.003 0.006 0.002 4 0 no 0.271 0 0
1 60 GLY QA 101 no 93.3 98.3 0.011 0.011 0.000 4 0 no 0.135 0 0
1 61 VAL QG 20 no 13.3 100.0 0.012 0.012 0.000 14 0 no 0.000 0 0
1 62 LEU QB 56 no 100.0 99.8 0.040 0.040 0.000 8 0 no 0.048 0 0
1 62 LEU QD 4 no 100.0 100.0 3.609 3.609 0.000 36 0 no 0.000 0 0
1 63 SER QB 29 no 86.7 12.7 0.000 0.001 0.000 12 0 no 0.092 0 0
1 64 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 64 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 GLN QE 110 no 100.0 100.0 0.003 0.003 0.000 4 4 no 0.148 0 0
1 65 GLN QG 43 no 33.3 61.8 0.006 0.010 0.004 12 8 no 0.193 0 0
1 66 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.102 0 0
1 66 GLU QG 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.262 0 0
1 67 PHE QB 55 no 93.3 100.0 0.024 0.024 0.000 8 0 no 0.000 0 0
1 68 PHE QB 54 no 90.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 69 VAL QG 19 no 100.0 100.0 1.239 1.239 0.000 14 0 no 0.000 0 0
1 71 LEU QB 53 no 100.0 100.0 0.019 0.019 0.000 8 0 no 0.015 0 0
1 71 LEU QD 6 no 100.0 100.0 1.229 1.229 0.000 24 2 no 0.000 0 0
1 72 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 ARG QG 97 no 50.0 78.6 0.006 0.008 0.002 4 0 no 0.146 0 0
1 73 LEU QB 96 no 96.7 96.6 0.023 0.023 0.001 4 0 no 0.100 0 0
1 73 LEU QD 28 no 100.0 100.0 0.188 0.188 0.000 12 0 no 0.000 0 0
1 74 VAL QG 3 no 100.0 99.7 0.182 0.183 0.001 38 10 no 0.081 0 0
1 76 CYS QB 27 no 93.3 99.9 0.046 0.046 0.000 12 0 no 0.031 0 0
1 78 GLN QB 52 no 100.0 100.0 0.172 0.172 0.000 8 0 no 0.000 0 0
1 78 GLN QE 18 no 100.0 99.6 0.486 0.488 0.002 14 0 no 0.098 0 0
1 78 GLN QG 51 no 46.7 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 79 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 79 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 95 no 100.0 100.0 0.055 0.055 0.000 4 0 no 0.270 0 0
1 81 LEU QD 36 no 100.0 100.0 2.011 2.011 0.000 12 4 no 0.000 0 0
1 82 GLU QB 26 no 100.0 99.5 0.181 0.182 0.001 12 0 no 0.069 0 0
1 82 GLU QG 94 no 63.3 73.3 0.011 0.015 0.004 4 0 no 0.178 0 0
1 83 VAL QG 17 no 96.7 100.0 0.189 0.189 0.000 14 0 no 0.000 0 0
1 84 SER QB 50 no 100.0 100.0 0.048 0.048 0.000 8 0 no 0.024 0 0
1 85 LEU QB 25 no 100.0 99.4 0.050 0.051 0.000 12 0 no 0.050 0 0
1 85 LEU QD 24 no 100.0 100.0 0.017 0.017 0.000 12 0 no 0.000 0 0
1 87 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 LEU QB 48 no 100.0 97.8 0.158 0.162 0.004 8 0 no 0.171 0 0
1 88 LEU QD 23 no 16.7 99.6 0.002 0.002 0.000 12 0 no 0.013 0 0
1 89 SER QB 93 no 86.7 83.3 0.028 0.033 0.006 4 0 no 0.285 0 0
1 90 LEU QB 22 no 100.0 99.9 0.604 0.604 0.000 12 0 no 0.058 0 0
1 90 LEU QD 16 no 100.0 100.0 2.066 2.066 0.000 14 0 no 0.000 0 0
1 92 VAL QG 12 no 86.7 100.0 2.471 2.471 0.000 18 4 no 0.000 0 0
1 93 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 93 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PRO QD 42 no 83.3 100.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 95 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 96 ARG QB 14 no 100.0 98.5 0.521 0.530 0.008 16 8 no 0.279 0 0
1 96 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 96 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PHE QB 47 no 100.0 98.8 0.282 0.285 0.004 8 0 no 0.234 0 0
1 98 HIS QB 46 no 100.0 97.6 0.125 0.128 0.003 8 0 no 0.128 0 0
1 99 ASP QB 45 no 96.7 86.1 0.018 0.021 0.003 8 0 no 0.164 0 0
stop_
save_