Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608743 | 2rvf RC | 11597 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 21
_Stereo_assign_list.Total_e_low_states 0.212
_Stereo_assign_list.Total_e_high_states 298.591
_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 14 PRO QB 107 no 100.0 100.0 0.091 0.091 0.000 1 0 no 0.000 0 0
1 14 PRO QD 54 no 100.0 100.0 0.372 0.372 0.000 9 0 no 0.000 0 0
1 14 PRO QG 68 no 100.0 100.0 0.150 0.150 0.000 7 0 no 0.007 0 0
1 15 TRP QB 21 no 100.0 100.0 4.590 4.590 0.000 19 9 no 0.018 0 0
1 16 TYR QB 42 no 100.0 100.0 1.062 1.062 0.000 11 0 no 0.021 0 0
1 17 HIS QB 32 no 100.0 100.0 1.250 1.250 0.000 15 8 no 0.074 0 0
1 18 GLY QA 56 no 100.0 100.0 0.267 0.267 0.000 9 2 no 0.000 0 0
1 19 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LEU QB 14 no 100.0 97.9 1.038 1.061 0.023 24 15 no 0.550 0 1
1 20 LEU QD 9 no 100.0 100.0 5.054 5.054 0.000 30 12 no 0.009 0 0
1 21 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 67 no 100.0 100.0 1.476 1.477 0.001 7 0 no 0.032 0 0
1 24 ASP QB 35 no 100.0 0.0 0.000 0.023 0.023 14 6 no 0.550 0 1
1 26 GLU QB 52 no 100.0 100.0 1.131 1.131 0.000 10 4 no 0.027 0 0
1 26 GLU QG 30 no 100.0 99.7 1.602 1.607 0.005 15 4 no 0.293 0 0
1 27 ASN QB 55 no 100.0 100.0 0.457 0.457 0.000 9 2 no 0.012 0 0
1 27 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 LEU QB 23 no 100.0 99.7 1.582 1.586 0.004 18 9 no 0.162 0 0
1 29 LEU QD 2 no 100.0 99.9 37.163 37.198 0.035 48 20 no 0.553 0 1
1 30 LEU QB 38 no 100.0 100.0 1.302 1.302 0.000 13 3 no 0.015 0 0
1 30 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 MET QB 22 no 100.0 100.0 2.676 2.676 0.000 18 7 no 0.000 0 0
1 32 MET QG 24 no 100.0 98.0 0.438 0.447 0.009 17 6 no 0.193 0 0
1 33 PRO QB 90 no 100.0 99.5 2.258 2.270 0.012 4 0 no 0.396 0 0
1 33 PRO QD 39 no 100.0 99.8 1.739 1.742 0.003 12 4 no 0.193 0 0
1 34 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 25 no 100.0 100.0 1.793 1.793 0.000 16 5 no 0.034 0 0
1 37 PHE QB 26 no 100.0 99.3 1.507 1.517 0.010 16 10 no 0.412 0 0
1 37 PHE QD 70 no 100.0 100.0 9.334 9.337 0.004 7 4 no 0.160 0 0
1 37 PHE QE 62 no 100.0 100.0 2.525 2.525 0.000 8 2 no 0.000 0 0
1 38 LEU QB 58 no 100.0 100.0 0.002 0.002 0.000 9 5 no 0.143 0 0
1 38 LEU QD 4 no 100.0 100.0 17.758 17.758 0.000 40 18 no 0.028 0 0
1 39 VAL QG 1 no 100.0 100.0 39.916 39.919 0.003 48 18 no 0.133 0 0
1 40 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.005 0 0
1 40 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 40 ARG QG 69 no 100.0 100.0 0.754 0.754 0.000 7 2 no 0.000 0 0
1 41 ASP QB 66 no 52.4 99.1 0.004 0.004 0.000 7 0 no 0.013 0 0
1 42 SER QB 49 no 100.0 100.0 0.742 0.742 0.000 10 2 no 0.000 0 0
1 46 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 TYR QB 13 no 100.0 100.0 3.480 3.480 0.000 24 13 no 0.015 0 0
1 50 VAL QG 7 no 100.0 100.0 31.673 31.675 0.002 34 10 no 0.127 0 0
1 51 LEU QB 16 no 100.0 99.9 2.255 2.257 0.002 22 9 no 0.141 0 0
1 51 LEU QD 8 no 100.0 100.0 8.762 8.763 0.001 31 16 no 0.107 0 0
1 52 SER QB 19 no 100.0 100.0 1.022 1.022 0.000 20 7 no 0.005 0 0
1 53 CYS QB 51 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.412 0 0
1 54 SER QB 12 no 100.0 99.2 1.976 1.992 0.016 24 10 no 0.360 0 0
1 55 GLU QB 31 no 100.0 99.9 4.074 4.079 0.006 15 6 no 0.292 0 0
1 55 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 56 ASN QB 44 no 100.0 100.0 0.347 0.347 0.000 11 3 no 0.000 0 0
1 57 GLY QA 105 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 58 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 59 VAL QG 3 no 100.0 100.0 20.042 20.042 0.000 40 18 no 0.027 0 0
1 61 HIS QB 61 no 100.0 100.0 0.975 0.975 0.000 8 2 no 0.000 0 0
1 63 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 64 LEU QB 17 no 100.0 99.9 1.516 1.517 0.001 21 9 no 0.057 0 0
1 64 LEU QD 10 no 100.0 100.0 14.073 14.074 0.001 30 13 no 0.155 0 0
1 65 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 67 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 99 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.038 0 0
1 68 GLU QG 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 70 LYS QB 29 no 100.0 100.0 1.231 1.231 0.000 15 3 no 0.019 0 0
1 70 LYS QD 50 no 100.0 100.0 0.556 0.556 0.000 10 3 no 0.019 0 0
1 71 ILE QG 28 no 100.0 100.0 1.976 1.976 0.000 15 3 no 0.018 0 0
1 72 ARG QB 27 no 100.0 100.0 2.557 2.557 0.000 15 2 no 0.094 0 0
1 72 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ILE QG 47 no 95.2 95.8 0.003 0.003 0.000 10 0 no 0.119 0 0
1 74 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 76 HIS QB 37 no 100.0 100.0 2.198 2.198 0.000 13 0 no 0.030 0 0
1 77 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PHE QB 18 no 100.0 99.6 0.798 0.801 0.003 20 0 no 0.144 0 0
1 79 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 80 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 81 LEU QB 20 no 100.0 100.0 2.716 2.717 0.001 19 8 no 0.118 0 0
1 81 LEU QD 5 no 100.0 100.0 5.461 5.462 0.002 38 19 no 0.059 0 0
1 82 ASP QB 48 no 100.0 100.0 2.008 2.008 0.000 10 1 no 0.000 0 0
1 85 ILE QG 33 no 100.0 100.0 1.133 1.133 0.000 14 2 no 0.014 0 0
1 87 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 88 TYR QB 40 no 100.0 100.0 0.275 0.275 0.000 12 6 no 0.000 0 0
1 89 MET QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 89 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.009 0 0
1 90 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLU QB 65 no 100.0 100.0 1.852 1.852 0.000 7 0 no 0.025 0 0
1 92 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 93 LEU QB 45 no 100.0 99.8 0.910 0.912 0.002 11 4 no 0.179 0 0
1 93 LEU QD 11 no 100.0 100.0 1.312 1.312 0.000 26 9 no 0.000 0 0
1 94 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 TYR QB 36 no 100.0 99.2 0.800 0.807 0.007 14 7 no 0.292 0 0
1 96 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 97 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 LEU QB 41 no 100.0 100.0 0.962 0.962 0.000 12 9 no 0.009 0 0
1 98 LEU QD 6 no 100.0 99.9 27.595 27.609 0.014 36 18 no 0.297 0 0
1 99 LYS QB 57 no 100.0 99.9 2.741 2.743 0.002 9 3 no 0.077 0 0
1 99 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 100 GLN QB 85 no 23.8 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 101 PRO QB 43 no 100.0 99.2 0.455 0.458 0.004 11 3 no 0.267 0 0
1 101 PRO QG 82 no 95.2 99.9 2.238 2.240 0.002 5 2 no 0.189 0 0
1 102 LEU QB 34 no 100.0 99.9 0.379 0.380 0.000 14 6 no 0.087 0 0
1 102 LEU QD 15 no 100.0 100.0 7.992 7.992 0.000 22 7 no 0.050 0 0
1 103 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 103 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 104 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 104 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
stop_
save_