Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
471763 | 2kzr RC | 17017 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.300
_Stereo_assign_list.Total_e_high_states 87.688
_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 2 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 2 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QB 10 no 100.0 100.0 1.838 1.838 0.000 21 3 no 0.054 0 0
1 4 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 5 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 6 LYS QB 17 no 100.0 99.8 0.320 0.320 0.001 17 2 no 0.103 0 0
1 8 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 HIS QB 39 no 100.0 93.7 0.073 0.078 0.005 11 0 no 0.177 0 0
1 13 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.067 0 0
1 13 LEU QD 24 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.136 0 0
1 14 LEU QB 4 no 100.0 99.7 4.817 4.831 0.014 28 9 no 0.238 0 0
1 14 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QE 51 no 95.0 99.7 1.579 1.584 0.005 9 2 no 0.192 0 0
1 17 LEU QB 31 no 100.0 99.1 1.020 1.030 0.010 14 3 no 0.253 0 0
1 17 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QB 21 no 100.0 99.9 1.312 1.314 0.002 16 2 no 0.170 0 0
1 22 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 ARG QG 57 no 5.0 100.0 0.012 0.012 0.000 8 0 no 0.000 0 0
1 23 LEU QB 15 no 100.0 100.0 1.611 1.612 0.001 19 5 no 0.069 0 0
1 23 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 24 ARG QB 66 no 100.0 100.0 0.149 0.149 0.000 6 0 no 0.000 0 0
1 25 GLU QB 56 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0
1 25 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 26 LEU QB 29 no 100.0 100.0 0.030 0.030 0.000 15 5 no 0.000 0 0
1 26 LEU QD 7 no 100.0 99.8 5.048 5.060 0.012 26 10 no 0.137 0 0
1 27 GLN QB 23 no 55.0 99.8 0.011 0.011 0.000 16 6 no 0.020 0 0
1 27 GLN QE 14 no 100.0 0.0 0.000 0.003 0.003 20 12 no 0.224 0 0
1 27 GLN QG 8 no 100.0 99.8 1.242 1.244 0.002 25 8 no 0.134 0 0
1 28 GLY QA 32 no 100.0 100.0 1.445 1.445 0.000 14 4 no 0.000 0 0
1 29 GLN QB 11 no 100.0 99.4 0.356 0.358 0.002 21 7 no 0.173 0 0
1 29 GLN QE 16 no 100.0 99.8 2.885 2.889 0.004 19 8 no 0.160 0 0
1 29 GLN QG 25 no 100.0 100.0 2.061 2.061 0.000 15 2 no 0.054 0 0
1 30 ILE QG 37 no 100.0 100.0 0.635 0.635 0.000 12 1 no 0.000 0 0
1 33 ILE QG 41 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.202 0 0
1 35 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 26 no 100.0 99.3 1.870 1.884 0.014 15 3 no 0.213 0 0
1 38 PRO QB 48 no 100.0 99.2 0.987 0.994 0.008 10 5 no 0.148 0 0
1 38 PRO QD 50 no 100.0 100.0 1.261 1.261 0.000 9 1 no 0.054 0 0
1 38 PRO QG 70 no 100.0 100.0 0.836 0.836 0.000 5 1 no 0.000 0 0
1 39 GLY QA 88 no 85.0 100.0 0.047 0.047 0.000 2 0 no 0.000 0 0
1 40 SER QB 20 no 100.0 100.0 0.585 0.585 0.000 16 0 no 0.032 0 0
1 41 GLN QB 28 no 100.0 99.9 0.375 0.376 0.000 15 5 no 0.062 0 0
1 41 GLN QE 3 no 100.0 99.9 1.726 1.728 0.003 31 7 no 0.146 0 0
1 41 GLN QG 9 no 100.0 99.5 3.872 3.893 0.021 22 4 no 0.244 0 0
1 42 ARG QD 80 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.140 0 0
1 44 LEU QB 12 no 100.0 100.0 2.725 2.726 0.001 20 4 no 0.068 0 0
1 44 LEU QD 13 no 0.0 0.0 0.000 0.039 0.039 20 6 no 0.301 0 0
1 45 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 GLY QA 42 no 75.0 97.4 0.004 0.004 0.000 10 2 no 0.046 0 0
1 48 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.089 0 0
1 48 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 49 PRO QB 35 no 100.0 99.4 0.678 0.683 0.004 13 4 no 0.174 0 0
1 49 PRO QD 71 no 60.0 96.5 0.105 0.109 0.004 5 2 no 0.261 0 0
1 50 GLU QB 63 no 100.0 100.0 0.033 0.033 0.000 7 0 no 0.000 0 0
1 51 CYS QB 54 no 100.0 100.0 0.935 0.935 0.000 8 0 no 0.000 0 0
1 52 LEU QB 69 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.140 0 0
1 52 LEU QD 49 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.070 0 0
1 53 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LEU QD 5 no 100.0 99.9 7.309 7.314 0.005 27 9 no 0.158 0 0
1 56 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.062 0 0
1 57 ARG QB 75 no 100.0 100.0 0.410 0.410 0.000 4 0 no 0.052 0 0
1 57 ARG QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 58 ASP QB 85 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.146 0 0
1 59 ILE QG 19 no 100.0 99.6 1.218 1.222 0.004 16 0 no 0.116 0 0
1 61 LEU QB 22 no 100.0 100.0 0.514 0.514 0.000 16 3 no 0.000 0 0
1 61 LEU QD 2 no 100.0 99.4 7.295 7.342 0.046 33 7 no 0.340 0 0
1 62 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 6 no 100.0 100.0 2.925 2.927 0.001 26 7 no 0.088 0 0
1 64 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.060 0 0
1 67 GLN QB 59 no 100.0 100.0 1.800 1.801 0.001 8 1 no 0.074 0 0
1 67 GLN QG 38 no 45.0 98.4 1.093 1.111 0.018 11 0 no 0.227 0 0
1 68 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 70 ASP QB 27 no 100.0 99.3 0.612 0.616 0.005 15 5 no 0.138 0 0
1 71 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 MET QG 30 no 100.0 98.9 1.738 1.757 0.019 14 3 no 0.199 0 0
1 72 LEU QB 18 no 100.0 100.0 1.637 1.637 0.000 17 3 no 0.026 0 0
1 72 LEU QD 45 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.127 0 0
1 73 ILE QG 44 no 100.0 100.0 0.522 0.522 0.000 10 4 no 0.000 0 0
1 74 VAL QG 1 no 100.0 99.9 15.499 15.518 0.019 35 7 no 0.213 0 0
1 75 GLU QB 40 no 100.0 99.9 0.881 0.882 0.001 10 0 no 0.146 0 0
1 76 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 77 ASP QB 52 no 90.0 100.0 0.720 0.720 0.000 8 0 no 0.025 0 0
1 80 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 ARG QG 72 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.196 0 0
1 81 PRO QB 81 no 95.0 99.7 0.731 0.734 0.002 3 0 no 0.213 0 0
1 81 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_