Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545719 | 2lkz RC | 18017 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.586
_Stereo_assign_list.Total_e_high_states 123.036
_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 9 MET QB 83 no 60.0 86.0 0.031 0.036 0.005 4 0 no 0.090 0 0
1 10 ASP QB 33 no 90.0 100.0 0.106 0.106 0.000 9 0 no 0.000 0 0
1 14 LEU QB 102 no 15.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 14 LEU QD 66 no 95.0 100.0 0.070 0.070 0.000 5 0 no 0.000 0 0
1 15 ARG QB 52 no 100.0 96.2 0.401 0.417 0.016 7 2 no 0.157 0 0
1 16 ASN QB 23 no 100.0 99.2 0.023 0.024 0.000 10 0 no 0.233 0 0
1 16 ASN QD 6 no 25.0 73.9 0.008 0.011 0.003 17 1 no 0.070 0 0
1 17 ILE QG 50 no 100.0 99.9 1.507 1.508 0.001 7 0 no 0.104 0 0
1 19 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 HIS QB 65 no 100.0 99.6 0.827 0.830 0.003 5 0 no 0.110 0 0
1 22 VAL QG 21 no 100.0 100.0 1.050 1.050 0.000 11 4 no 0.013 0 0
1 23 VAL QG 20 no 100.0 100.0 1.792 1.792 0.000 11 4 no 0.005 0 0
1 24 ASP QB 27 no 100.0 100.0 0.487 0.487 0.000 10 3 no 0.003 0 0
1 25 SER QB 7 no 100.0 100.0 0.844 0.844 0.000 16 1 no 0.002 0 0
1 26 ILE QG 89 no 95.0 99.3 0.087 0.088 0.001 3 0 no 0.064 0 0
1 27 MET QB 19 no 100.0 99.3 0.070 0.071 0.001 11 4 no 0.055 0 0
1 27 MET QG 51 no 10.0 99.6 0.044 0.044 0.000 7 1 no 0.046 0 0
1 30 LEU QB 82 no 100.0 100.0 0.671 0.671 0.000 4 0 no 0.000 0 0
1 30 LEU QD 64 no 100.0 98.8 0.092 0.093 0.001 5 0 no 0.052 0 0
1 32 PRO QB 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.055 0 0
1 32 PRO QD 42 no 100.0 98.8 0.095 0.096 0.001 8 0 no 0.044 0 0
1 33 TYR QB 26 no 100.0 12.4 0.000 0.001 0.001 10 3 no 0.061 0 0
1 33 TYR QD 45 no 80.0 74.5 11.778 15.800 4.022 8 3 yes 4.181 8 11
1 33 TYR QE 58 no 80.0 74.1 5.081 6.857 1.776 6 3 yes 2.858 4 9
1 35 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 36 LEU QB 97 no 100.0 99.7 0.978 0.981 0.003 2 0 no 0.143 0 0
1 36 LEU QD 35 no 100.0 99.9 1.965 1.967 0.002 9 2 no 0.056 0 0
1 39 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 40 ASN QB 18 no 100.0 94.2 0.443 0.470 0.027 11 1 no 0.132 0 0
1 40 ASN QD 10 no 50.0 73.9 0.024 0.032 0.008 14 5 no 0.120 0 0
1 41 ILE QG 34 no 100.0 99.6 3.418 3.431 0.013 9 1 no 0.122 0 0
1 42 ARG QD 88 no 15.0 50.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 42 ARG QG 96 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 43 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 43 LEU QD 3 no 80.0 99.1 1.051 1.060 0.009 21 8 no 0.110 0 0
1 45 LYS QB 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.154 0 0
1 45 LYS QD 91 no 75.0 100.0 0.879 0.879 0.000 3 1 no 0.030 0 0
1 45 LYS QE 69 no 90.0 100.0 2.081 2.082 0.001 5 3 no 0.032 0 0
1 45 LYS QG 101 no 35.0 99.2 0.105 0.106 0.001 1 0 no 0.111 0 0
1 46 ASP QB 44 no 95.0 99.2 0.760 0.766 0.006 8 3 no 0.159 0 0
1 50 GLN QB 90 no 65.0 100.0 0.456 0.456 0.000 3 1 no 0.045 0 0
1 50 GLN QE 77 no 20.0 99.9 0.068 0.068 0.000 4 0 no 0.028 0 0
1 51 GLN QB 76 no 35.0 94.3 0.017 0.018 0.001 4 0 no 0.083 0 0
1 51 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 63 no 50.0 99.3 0.098 0.099 0.001 5 0 no 0.065 0 0
1 52 ASN QB 15 no 100.0 99.3 0.434 0.437 0.003 11 0 no 0.127 0 0
1 52 ASN QD 4 no 100.0 0.0 0.000 0.012 0.012 18 4 no 0.111 0 0
1 53 ARG QB 17 no 25.0 26.8 0.009 0.035 0.026 11 1 no 0.213 0 0
1 53 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.070 0 0
1 54 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 55 PHE QB 14 no 85.0 99.5 0.765 0.768 0.004 11 0 no 0.144 0 0
1 55 PHE QD 100 yes 90.0 84.6 0.477 0.564 0.087 1 0 yes 1.070 1 2
1 57 PHE QB 48 no 85.0 99.2 0.076 0.076 0.001 7 0 no 0.037 0 0
1 57 PHE QD 87 no 80.0 79.2 1.902 2.402 0.500 3 0 yes 1.364 5 8
1 57 PHE QE 95 no 80.0 80.1 3.562 4.449 0.887 2 0 yes 2.227 5 6
1 58 VAL QG 94 no 65.0 99.7 0.469 0.470 0.001 2 0 no 0.145 0 0
1 59 GLN QB 25 no 85.0 88.3 0.031 0.035 0.004 10 3 no 0.122 0 0
1 59 GLN QG 56 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 60 LEU QB 12 no 100.0 98.5 0.090 0.091 0.001 12 0 no 0.287 0 0
1 60 LEU QD 8 no 100.0 99.7 2.743 2.752 0.009 15 2 no 0.137 0 0
1 61 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 64 MET QB 32 no 45.0 99.5 0.041 0.041 0.000 9 0 no 0.021 0 0
1 67 SER QB 85 no 25.0 100.0 0.082 0.082 0.000 4 4 no 0.000 0 0
1 68 GLN QB 31 no 100.0 99.0 0.155 0.156 0.002 9 0 no 0.059 0 0
1 68 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QG 41 no 100.0 95.6 0.773 0.808 0.035 8 0 no 0.194 0 0
1 69 LEU QB 73 no 100.0 97.0 0.087 0.090 0.003 4 0 no 0.063 0 0
1 69 LEU QD 9 no 100.0 100.0 3.037 3.037 0.000 15 4 no 0.032 0 0
1 70 LEU QB 28 no 35.0 1.7 0.000 0.004 0.004 10 4 no 0.072 0 0
1 70 LEU QD 1 no 75.0 99.1 0.568 0.573 0.005 42 18 no 0.104 0 0
1 71 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 71 GLN QG 72 no 100.0 99.1 0.876 0.884 0.008 4 0 no 0.215 0 0
1 72 ILE QG 62 no 100.0 100.0 1.388 1.388 0.000 5 0 no 0.027 0 0
1 73 LEU QB 61 no 100.0 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0
1 73 LEU QD 39 no 100.0 97.8 0.950 0.971 0.021 9 5 no 0.351 0 0
1 74 GLN QE 11 no 60.0 100.0 0.007 0.007 0.000 13 6 no 0.000 0 0
1 74 GLN QG 5 no 95.0 92.9 0.048 0.052 0.004 18 10 no 0.074 0 0
1 76 LEU QB 16 no 100.0 98.7 1.039 1.053 0.013 11 1 no 0.099 0 0
1 76 LEU QD 68 no 95.0 99.9 3.607 3.609 0.003 5 2 no 0.000 0 0
1 77 HIS QB 71 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.076 0 0
1 78 PRO QB 37 no 100.0 100.0 0.052 0.052 0.000 9 3 no 0.000 0 0
1 78 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 79 PRO QB 13 no 85.0 96.2 0.036 0.038 0.001 12 4 no 0.102 0 0
1 79 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 79 PRO QG 53 no 55.0 100.0 0.144 0.144 0.000 7 3 no 0.000 0 0
1 80 LEU QB 60 no 100.0 87.1 0.001 0.001 0.000 5 0 no 0.153 0 0
1 80 LEU QD 43 no 100.0 100.0 0.861 0.861 0.000 8 1 no 0.022 0 0
1 81 LYS QB 86 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 LYS QG 30 no 100.0 0.0 0.000 0.010 0.010 9 0 no 0.137 0 0
1 83 ASP QB 40 no 100.0 100.0 0.936 0.936 0.000 8 0 no 0.038 0 0
1 84 GLY QA 22 no 100.0 94.1 0.200 0.212 0.012 10 0 no 0.172 0 0
1 85 LYS QD 84 no 15.0 99.9 0.008 0.008 0.000 4 1 no 0.010 0 0
1 85 LYS QG 70 no 90.0 99.5 0.031 0.031 0.000 4 0 no 0.030 0 0
1 87 ILE QG 59 no 15.0 76.1 0.001 0.001 0.000 5 0 no 0.033 0 0
1 88 GLY QA 36 no 100.0 99.9 2.302 2.304 0.002 9 3 no 0.067 0 0
1 89 VAL QG 2 no 80.0 98.0 0.084 0.086 0.002 25 17 no 0.065 0 0
1 90 ASP QB 24 no 55.0 99.2 0.037 0.037 0.000 10 1 no 0.034 0 0
1 91 PHE QB 47 no 100.0 98.9 0.899 0.909 0.010 7 0 no 0.135 0 0
1 91 PHE QD 46 yes 100.0 100.0 22.573 22.573 0.000 7 0 no 0.015 0 0
1 91 PHE QE 38 yes 100.0 100.0 26.647 26.647 0.000 9 5 no 0.006 0 0
1 93 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_