Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615423 | 5j6z RC | 30061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j6z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 25.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 8.7
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 15.320
_Stereo_assign_list.Total_e_high_states 145.108
_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 PRO QB 20 yes 100.0 100.0 0.607 0.607 0.000 23 11 no 0.035 0 0
1 10 PRO QD 50 yes 100.0 99.2 0.409 0.413 0.003 16 6 no 0.047 0 0
1 12 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 PRO QB 22 no 47.4 100.0 0.017 0.017 0.000 23 12 no 0.000 0 0
1 13 PRO QD 71 yes 100.0 99.9 0.184 0.184 0.000 12 8 no 0.036 0 0
1 13 PRO QG 45 yes 89.5 99.9 0.531 0.531 0.000 17 10 no 0.000 0 0
1 15 VAL QG 3 no 84.2 80.2 7.066 8.807 1.741 34 11 yes 1.485 5 17
1 16 ASP QB 35 no 73.7 30.5 0.330 1.085 0.754 19 5 yes 1.607 4 26
1 17 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QE 97 no 57.9 82.9 1.234 1.488 0.255 3 1 no 0.198 0 0
1 19 ASP QB 94 yes 100.0 99.8 0.411 0.411 0.001 4 0 no 0.074 0 0
1 22 SER QB 32 no 68.4 64.9 0.317 0.489 0.171 20 6 yes 1.142 2 11
1 23 ILE QG 73 no 100.0 99.8 0.979 0.981 0.002 11 1 no 0.058 0 0
1 24 VAL QG 15 no 100.0 97.5 7.587 7.784 0.198 25 12 no 0.736 0 6
1 25 VAL QG 1 no 100.0 99.7 10.781 10.816 0.036 39 15 no 0.210 0 0
1 26 ARG QB 48 no 100.0 100.0 0.331 0.331 0.000 16 2 no 0.008 0 0
1 26 ARG QG 86 yes 100.0 100.0 0.948 0.949 0.000 8 4 no 0.046 0 0
1 27 TRP QB 29 no 63.2 100.0 0.075 0.075 0.000 21 9 no 0.000 0 0
1 29 ARG QB 37 no 63.2 2.3 0.020 0.860 0.840 19 11 yes 1.038 1 17
1 29 ARG QG 101 no 10.5 83.7 0.190 0.227 0.037 3 3 no 0.669 0 1
1 30 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 30 PRO QD 30 yes 94.7 76.5 1.368 1.789 0.421 21 12 yes 1.211 4 10
1 30 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 5 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 PRO QB 79 no 21.1 12.0 0.016 0.131 0.115 10 6 no 0.894 0 3
2 7 PRO QD 63 no 15.8 81.0 0.011 0.014 0.003 14 7 no 0.179 0 0
2 8 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 8 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 PRO QB 85 no 100.0 96.4 0.000 0.000 0.000 8 4 no 0.061 0 0
2 9 PRO QD 53 no 78.9 97.6 0.029 0.029 0.001 16 11 no 0.546 0 1
2 10 SER QB 115 no 89.5 89.6 0.003 0.003 0.000 1 1 no 0.000 0 0
2 11 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 12 ILE QG 10 yes 100.0 96.4 2.653 2.751 0.099 26 8 no 0.787 0 2
2 13 SER QB 99 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.004 0 0
2 14 LYS QB 14 yes 100.0 100.0 0.603 0.603 0.000 25 8 no 0.000 0 0
2 14 LYS QE 96 no 94.7 98.9 0.009 0.009 0.000 4 2 no 0.311 0 0
2 14 LYS QG 49 yes 100.0 99.9 2.062 2.065 0.003 16 5 no 0.099 0 0
2 15 TYR QB 17 no 100.0 100.0 1.536 1.536 0.000 24 6 no 0.007 0 0
2 17 LEU QB 13 no 100.0 99.3 0.714 0.719 0.005 25 4 no 0.001 0 0
2 17 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 18 ARG QB 5 no 100.0 95.9 0.741 0.772 0.032 31 15 no 0.256 0 0
2 18 ARG QD 18 no 42.1 40.3 0.196 0.488 0.291 24 13 yes 1.106 8 8
2 18 ARG QG 21 no 100.0 100.0 1.330 1.330 0.000 23 12 no 0.037 0 0
2 19 TRP QB 7 no 100.0 100.0 0.284 0.284 0.000 28 7 no 0.000 0 0
2 20 ARG QB 36 no 63.2 42.7 0.179 0.419 0.240 19 8 no 0.815 0 9
2 20 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 22 LYS QB 12 no 89.5 95.9 1.329 1.385 0.057 26 15 no 0.635 0 1
2 22 LYS QD 91 no 36.8 99.4 0.073 0.074 0.000 6 4 no 0.068 0 0
2 22 LYS QG 56 yes 78.9 53.1 1.709 3.220 1.511 15 8 yes 2.541 8 10
2 23 ASN QD 78 no 89.5 95.8 0.878 0.916 0.038 10 6 no 0.635 0 1
2 24 SER QB 72 yes 94.7 99.6 0.681 0.684 0.003 11 1 no 0.186 0 0
2 25 VAL QG 66 no 78.9 73.6 1.030 1.400 0.370 13 5 yes 1.001 1 10
2 26 GLY QA 84 no 73.7 58.7 0.091 0.155 0.064 8 3 no 0.233 0 0
2 27 ARG QB 40 no 89.5 85.1 0.499 0.586 0.087 18 4 no 0.760 0 3
2 27 ARG QG 100 no 100.0 97.4 0.036 0.037 0.001 3 3 no 0.760 0 1
2 28 TRP QB 19 no 100.0 100.0 0.649 0.649 0.000 23 6 no 0.000 0 0
2 29 LYS QB 16 yes 100.0 100.0 1.194 1.194 0.000 24 4 no 0.050 0 0
2 29 LYS QD 80 no 21.1 99.8 0.006 0.006 0.000 9 0 no 0.014 0 0
2 29 LYS QE 103 no 42.1 6.8 0.008 0.115 0.107 2 0 no 0.749 0 4
2 29 LYS QG 44 no 78.9 100.0 0.088 0.088 0.000 17 5 no 0.000 0 0
2 30 GLU QG 59 no 57.9 99.9 0.099 0.099 0.000 14 4 no 0.124 0 0
2 33 ILE QG 31 yes 100.0 100.0 1.956 1.956 0.000 20 4 no 0.022 0 0
2 34 PRO QB 34 yes 100.0 100.0 4.311 4.312 0.002 19 1 no 0.122 0 0
2 34 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 PRO QG 95 no 100.0 100.0 1.287 1.287 0.000 4 2 no 0.000 0 0
2 35 GLY QA 23 no 100.0 100.0 0.000 0.000 0.000 22 3 no 0.076 0 0
2 36 HIS QB 81 no 10.5 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
2 37 LEU QB 46 yes 100.0 100.0 0.866 0.866 0.000 16 1 no 0.035 0 0
2 37 LEU QD 88 no 100.0 100.0 4.182 4.183 0.001 7 4 no 0.097 0 0
2 38 ASN QB 55 no 73.7 5.4 0.006 0.108 0.102 15 6 no 0.550 0 2
2 38 ASN QD 41 no 31.6 80.3 0.153 0.191 0.038 18 8 no 0.669 0 1
2 39 SER QB 76 no 47.4 14.8 0.159 1.071 0.912 10 2 no 0.046 0 0
2 40 TYR QB 8 no 100.0 99.9 2.490 2.493 0.004 28 8 no 0.073 0 0
2 42 ILE QG 9 no 100.0 99.9 1.250 1.251 0.002 27 3 no 0.096 0 0
2 43 LYS QB 60 yes 100.0 100.0 0.111 0.111 0.000 14 6 no 0.000 0 0
2 43 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
2 43 LYS QG 110 no 78.9 9.4 0.001 0.006 0.005 1 0 no 0.338 0 0
2 44 GLY QA 90 yes 100.0 100.0 1.327 1.327 0.000 6 0 no 0.072 0 0
2 45 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 45 LEU QD 82 no 100.0 100.0 4.321 4.321 0.000 8 1 no 0.043 0 0
2 46 LYS QB 62 yes 100.0 100.0 1.799 1.800 0.001 14 7 no 0.067 0 0
2 46 LYS QG 52 no 36.8 97.9 0.005 0.005 0.000 16 8 no 0.043 0 0
2 48 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 VAL QG 6 no 100.0 85.5 8.902 10.417 1.515 30 12 no 0.162 0 0
2 50 VAL QG 92 no 31.6 12.2 0.184 1.515 1.330 5 1 yes 2.354 5 9
2 51 TYR QB 28 no 84.2 99.6 0.162 0.163 0.001 21 8 no 0.084 0 0
2 52 GLU QB 25 no 100.0 100.0 1.489 1.489 0.000 21 5 no 0.053 0 0
2 52 GLU QG 27 no 42.1 11.1 0.012 0.109 0.097 21 6 no 0.511 0 1
2 53 GLY QA 26 no 100.0 70.1 5.001 7.132 2.131 21 6 no 0.150 0 0
2 54 GLN QE 77 yes 100.0 99.8 2.357 2.361 0.004 10 4 no 0.150 0 0
2 54 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 55 LEU QB 11 no 100.0 97.1 1.605 1.653 0.048 26 12 no 0.006 0 0
2 55 LEU QD 2 no 100.0 98.8 7.510 7.599 0.089 36 12 no 0.055 0 0
2 56 ILE QG 47 yes 84.2 99.3 0.122 0.123 0.001 16 2 no 0.114 0 0
2 57 SER QB 70 no 47.4 62.1 0.298 0.479 0.181 12 5 no 0.787 0 4
2 58 ILE QG 43 yes 100.0 67.3 0.345 0.512 0.167 17 5 no 0.000 0 0
2 59 GLN QB 24 yes 100.0 99.0 0.165 0.166 0.002 22 11 no 0.162 0 0
2 59 GLN QE 4 no 47.4 25.7 0.160 0.625 0.465 32 20 yes 1.787 4 8
2 59 GLN QG 33 yes 100.0 100.0 0.284 0.284 0.000 20 10 no 0.019 0 0
2 60 GLN QB 42 no 36.8 38.9 0.003 0.007 0.004 18 9 no 0.162 0 0
2 60 GLN QE 38 no 94.7 86.6 0.855 0.988 0.132 19 14 no 0.894 0 4
2 60 GLN QG 64 no 100.0 29.9 0.000 0.000 0.000 14 10 no 0.061 0 0
2 61 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
2 62 GLY QA 87 yes 100.0 99.9 1.547 1.549 0.002 7 0 no 0.140 0 0
2 63 HIS QB 51 no 47.4 11.2 0.070 0.626 0.556 16 7 no 0.939 0 4
2 64 GLN QB 69 yes 100.0 100.0 1.495 1.495 0.000 12 4 no 0.006 0 0
2 64 GLN QE 57 no 100.0 100.0 0.390 0.390 0.000 15 9 no 0.047 0 0
2 64 GLN QG 61 yes 100.0 99.7 0.984 0.986 0.003 14 7 no 0.129 0 0
2 65 GLU QB 68 no 100.0 99.5 0.260 0.262 0.001 12 3 no 0.096 0 0
2 66 VAL QG 39 no 100.0 99.8 17.444 17.475 0.032 18 4 no 0.419 0 0
2 68 ARG QB 65 no 100.0 100.0 0.039 0.039 0.000 13 3 no 0.000 0 0
2 68 ARG QG 67 no 100.0 99.1 0.080 0.081 0.001 13 6 no 0.419 0 0
2 69 PHE QB 75 yes 100.0 100.0 0.419 0.419 0.000 10 0 no 0.000 0 0
2 70 ASP QB 98 no 21.1 99.4 0.244 0.246 0.001 3 2 no 0.162 0 0
2 71 PHE QB 58 yes 94.7 99.8 1.022 1.024 0.002 14 4 no 0.136 0 0
stop_
save_