Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432204 | 2jrt RC | 15344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.4
_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 41.158
_Stereo_assign_list.Total_e_high_states 489.486
_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 TYR QD 101 yes 85.0 97.8 0.245 0.250 0.005 3 0 no 0.302 0 0
1 3 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ARG QB 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.180 0 0
1 5 ARG QG 112 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.321 0 0
1 7 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 9 PRO QB 84 no 55.0 99.9 0.238 0.238 0.000 7 2 no 0.052 0 0
1 9 PRO QD 79 no 25.0 99.9 0.033 0.033 0.000 8 6 no 0.026 0 0
1 10 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 GLN QE 78 no 100.0 99.4 0.160 0.161 0.001 8 5 no 0.120 0 0
1 11 GLN QG 68 no 100.0 100.0 0.850 0.850 0.000 9 2 no 0.024 0 0
1 12 VAL QG 6 no 100.0 100.0 13.935 13.936 0.000 37 12 no 0.043 0 0
1 14 LEU QB 16 no 100.0 100.0 3.221 3.221 0.000 24 8 no 0.000 0 0
1 14 LEU QD 4 no 100.0 99.8 8.308 8.324 0.017 48 18 no 0.132 0 0
1 15 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 28 no 100.0 99.6 0.362 0.363 0.001 20 10 no 0.097 0 0
1 15 PRO QG 89 no 55.0 100.0 0.425 0.426 0.000 5 0 no 0.040 0 0
1 16 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 17 GLY QA 81 no 95.0 99.9 1.018 1.019 0.001 7 0 no 0.089 0 0
1 19 VAL QG 11 no 100.0 100.0 27.024 27.029 0.005 28 10 no 0.120 0 0
1 20 LEU QB 33 no 100.0 99.2 0.885 0.892 0.007 19 9 no 0.117 0 0
1 20 LEU QD 10 no 100.0 100.0 19.241 19.242 0.001 29 10 no 0.056 0 0
1 21 SER QB 50 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.092 0 0
1 22 ARG QB 82 no 100.0 99.9 0.550 0.550 0.001 7 1 no 0.056 0 0
1 22 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 48 no 100.0 100.0 3.049 3.049 0.000 15 9 no 0.000 0 0
1 25 LEU QD 7 no 100.0 91.6 23.948 26.143 2.195 37 16 no 0.074 0 0
1 26 PRO QB 12 no 100.0 40.0 4.435 11.078 6.644 28 14 no 0.106 0 0
1 26 PRO QD 27 no 100.0 100.0 3.250 3.250 0.000 20 10 no 0.036 0 0
1 26 PRO QG 36 no 100.0 100.0 0.458 0.458 0.000 18 7 no 0.000 0 0
1 27 PRO QB 86 no 85.0 100.0 0.085 0.085 0.000 6 0 no 0.000 0 0
1 27 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QG 80 no 100.0 99.9 2.898 2.900 0.002 7 0 no 0.126 0 0
1 28 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 LEU QD 15 no 100.0 99.7 11.533 11.571 0.038 24 8 no 0.036 0 0
1 29 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 32 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 TRP QB 35 no 100.0 100.0 0.753 0.753 0.000 18 6 no 0.000 0 0
1 34 VAL QG 18 no 100.0 100.0 11.736 11.737 0.001 22 7 no 0.085 0 0
1 37 ARG QB 51 no 100.0 100.0 1.360 1.360 0.000 14 5 no 0.025 0 0
1 37 ARG QD 42 no 100.0 100.0 0.507 0.507 0.000 17 7 no 0.034 0 0
1 37 ARG QG 47 no 100.0 99.8 0.763 0.765 0.001 15 4 no 0.064 0 0
1 38 LYS QB 34 no 100.0 100.0 1.274 1.274 0.000 18 1 no 0.000 0 0
1 38 LYS QD 30 no 100.0 99.9 1.218 1.219 0.001 19 3 no 0.082 0 0
1 38 LYS QE 49 no 100.0 100.0 0.332 0.332 0.000 14 4 no 0.043 0 0
1 41 VAL QG 5 no 100.0 85.0 24.511 28.852 4.341 46 16 no 0.011 0 0
1 42 VAL QG 8 no 100.0 100.0 22.335 22.336 0.001 35 9 no 0.064 0 0
1 43 LYS QB 43 no 100.0 100.0 3.092 3.093 0.001 17 9 no 0.097 0 0
1 45 VAL QG 9 no 100.0 100.0 4.674 4.676 0.002 32 4 no 0.089 0 0
1 46 ILE QG 29 no 100.0 100.0 1.573 1.573 0.000 19 2 no 0.014 0 0
1 47 HIS QB 32 no 100.0 100.0 1.232 1.232 0.000 19 5 no 0.000 0 0
1 48 GLY QA 53 no 40.0 95.4 0.006 0.006 0.000 13 4 no 0.043 0 0
1 49 LEU QB 26 no 100.0 100.0 1.423 1.423 0.000 20 9 no 0.000 0 0
1 49 LEU QD 3 no 100.0 100.0 15.639 15.640 0.001 50 14 no 0.056 0 0
1 52 GLU QB 73 no 100.0 99.3 0.256 0.258 0.002 8 1 no 0.110 0 0
1 52 GLU QG 20 no 100.0 99.8 2.365 2.370 0.005 21 6 no 0.139 0 0
1 53 ARG QB 67 no 100.0 99.9 0.742 0.742 0.001 9 0 no 0.084 0 0
1 53 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 53 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 GLU QB 23 no 100.0 100.0 1.051 1.051 0.000 20 0 no 0.035 0 0
1 54 GLU QG 56 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.074 0 0
1 56 LEU QB 19 no 100.0 100.0 1.969 1.970 0.001 21 5 no 0.075 0 0
1 56 LEU QD 2 no 100.0 100.0 15.464 15.469 0.005 53 19 no 0.162 0 0
1 57 ASP QB 52 no 100.0 99.9 0.796 0.797 0.001 13 0 no 0.064 0 0
1 58 ARG QB 44 no 100.0 99.9 1.307 1.308 0.001 16 8 no 0.066 0 0
1 58 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 ARG QG 46 no 100.0 100.0 0.773 0.773 0.000 15 4 no 0.002 0 0
1 59 TYR QB 24 no 100.0 100.0 0.949 0.949 0.000 20 5 no 0.034 0 0
1 59 TYR QD 22 yes 100.0 100.0 16.155 16.155 0.000 21 12 no 0.000 0 0
1 59 TYR QE 14 yes 100.0 100.0 55.150 55.151 0.001 27 16 no 0.051 0 0
1 60 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 21 no 100.0 100.0 1.979 1.980 0.000 21 9 no 0.034 0 0
1 61 LEU QD 1 no 100.0 100.0 8.094 8.094 0.000 62 24 no 0.049 0 0
1 62 SER QB 41 no 100.0 99.9 0.971 0.972 0.001 17 6 no 0.062 0 0
1 63 GLU QB 70 no 50.0 99.9 0.350 0.351 0.000 9 4 no 0.054 0 0
1 64 GLU QB 102 no 100.0 100.0 0.007 0.007 0.000 3 1 no 0.000 0 0
1 64 GLU QG 54 no 80.0 99.7 0.090 0.091 0.000 13 5 no 0.062 0 0
1 65 GLU QB 25 no 100.0 100.0 1.083 1.083 0.000 20 6 no 0.000 0 0
1 65 GLU QG 17 no 100.0 99.9 1.513 1.514 0.001 23 6 no 0.076 0 0
1 66 PHE QB 37 no 95.0 99.3 0.008 0.008 0.000 18 8 no 0.024 0 0
1 68 LEU QB 38 no 100.0 100.0 0.528 0.528 0.000 17 4 no 0.017 0 0
1 68 LEU QD 40 no 100.0 100.0 8.268 8.268 0.000 17 5 no 0.021 0 0
1 69 TRP QB 39 no 10.0 100.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 70 ARG QB 45 no 100.0 100.0 0.644 0.644 0.000 15 3 no 0.033 0 0
1 71 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 13 no 100.0 100.0 4.136 4.137 0.000 27 4 no 0.036 0 0
1 76 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 77 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QB 83 no 70.0 100.0 0.013 0.013 0.000 7 2 no 0.000 0 0
1 78 GLU QG 63 no 95.0 99.7 0.188 0.189 0.001 10 2 no 0.073 0 0
1 79 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 81 LEU QB 65 no 100.0 33.2 5.866 17.696 11.830 10 4 no 0.082 0 0
1 81 LEU QD 59 no 95.0 74.7 7.641 10.229 2.589 12 5 no 0.037 0 0
1 82 LYS QB 66 no 100.0 100.0 1.364 1.364 0.000 9 0 no 0.000 0 0
1 82 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 83 VAL QG 60 no 100.0 100.0 0.926 0.926 0.000 10 0 no 0.027 0 0
1 85 MET QB 55 no 100.0 73.7 13.556 18.385 4.829 12 2 no 0.107 0 0
1 85 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 57 no 100.0 57.1 11.294 19.778 8.484 12 3 no 0.099 0 0
1 87 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 87 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0
1 88 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 88 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 89 TYR QB 31 no 100.0 96.1 2.707 2.818 0.111 19 5 no 0.107 0 0
1 89 TYR QD 58 yes 100.0 100.0 25.144 25.144 0.001 12 5 no 0.047 0 0
1 89 TYR QE 69 yes 100.0 100.0 30.132 30.133 0.000 9 3 no 0.051 0 0
1 90 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 62 no 100.0 99.8 6.271 6.283 0.012 10 1 no 0.186 0 0
1 94 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_