Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390105 | 1o7b RC | 6392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1o7b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 24.1
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.314
_Stereo_assign_list.Total_e_high_states 130.045
_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 1 GLY QA 33 no 60.0 68.1 0.350 0.515 0.164 7 1 no 0.668 0 5
1 2 VAL QG 2 no 100.0 93.3 16.487 17.666 1.179 21 2 no 0.069 0 0
1 3 TYR QB 46 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.150 0 0
1 4 HIS QB 11 no 75.0 91.1 0.674 0.740 0.066 11 1 no 0.590 0 1
1 5 ARG QD 20 no 95.0 97.6 0.799 0.819 0.019 10 1 no 0.620 0 1
1 6 GLU QB 45 no 70.0 75.1 0.906 1.207 0.301 6 0 no 0.841 0 9
1 6 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 9 SER QB 100 no 25.0 95.9 0.044 0.046 0.002 2 0 no 0.136 0 0
1 10 GLY QA 81 no 45.0 21.7 0.005 0.025 0.020 4 0 no 0.257 0 0
1 11 LYS QB 32 no 100.0 99.7 0.431 0.433 0.001 7 0 no 0.075 0 0
1 11 LYS QG 69 yes 80.0 88.3 0.458 0.519 0.061 5 0 yes 1.035 1 1
1 12 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.059 0 0
1 13 LYS QB 80 no 25.0 94.6 0.022 0.023 0.001 4 0 no 0.080 0 0
1 14 LEU QB 43 no 15.0 39.2 0.090 0.230 0.140 6 0 no 0.675 0 6
1 14 LEU QD 3 no 70.0 46.4 3.385 7.303 3.918 17 2 yes 2.021 58 110
1 16 TYR QB 31 yes 100.0 100.0 1.043 1.043 0.000 7 0 no 0.000 0 0
1 18 GLU QB 22 no 90.0 10.0 0.245 2.449 2.205 9 3 no 0.000 0 0
1 18 GLU QG 83 yes 100.0 100.0 1.724 1.725 0.001 4 1 no 0.091 0 0
1 20 LYS QB 68 no 95.0 85.3 0.018 0.021 0.003 5 0 no 0.197 0 0
1 20 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 VAL QG 9 yes 100.0 99.9 8.088 8.097 0.009 12 1 no 0.083 0 0
1 23 CYS QB 27 yes 100.0 98.8 0.515 0.521 0.006 8 0 no 0.210 0 0
1 24 GLU QB 99 no 100.0 100.0 0.400 0.400 0.000 2 0 no 0.017 0 0
1 24 GLU QG 67 yes 85.0 98.2 1.316 1.340 0.024 5 0 no 0.664 0 1
1 25 PHE QB 17 no 100.0 100.0 0.330 0.330 0.000 10 0 no 0.010 0 0
1 26 GLU QB 30 yes 100.0 99.5 0.554 0.557 0.003 7 0 no 0.074 0 0
1 26 GLU QG 66 no 85.0 99.6 0.034 0.034 0.000 5 0 no 0.506 0 1
1 27 GLY QA 92 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.065 0 0
1 28 GLY QA 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 29 HIS QB 42 no 55.0 30.3 0.038 0.124 0.086 6 0 no 0.414 0 0
1 30 LEU QB 65 no 100.0 99.6 0.718 0.720 0.003 5 0 no 0.072 0 0
1 30 LEU QD 16 no 100.0 100.0 12.537 12.539 0.001 10 0 no 0.050 0 0
1 33 TYR QB 41 yes 100.0 99.8 0.677 0.678 0.001 6 0 no 0.050 0 0
1 34 LYS QB 91 no 90.0 98.9 0.339 0.343 0.004 3 0 no 0.202 0 0
1 34 LYS QG 90 yes 90.0 100.0 0.367 0.367 0.000 3 0 no 0.046 0 0
1 35 GLN QB 40 no 100.0 99.7 1.492 1.497 0.005 6 0 no 0.073 0 0
1 35 GLN QE 84 no 100.0 100.0 0.704 0.704 0.000 4 2 no 0.007 0 0
1 35 GLN QG 34 yes 100.0 100.0 0.194 0.194 0.000 7 2 no 0.010 0 0
1 36 LEU QB 47 no 100.0 100.0 0.965 0.965 0.000 6 1 no 0.000 0 0
1 36 LEU QD 7 yes 75.0 92.7 2.165 2.336 0.170 13 1 no 0.809 0 5
1 37 GLU QB 64 no 100.0 0.0 0.000 0.009 0.009 5 0 no 0.117 0 0
1 37 GLU QG 63 yes 75.0 65.6 0.652 0.995 0.342 5 0 yes 1.183 5 5
1 40 ARG QB 39 no 100.0 100.0 1.371 1.371 0.000 6 0 no 0.027 0 0
1 40 ARG QG 106 no 25.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 41 LYS QB 105 no 70.0 1.8 0.009 0.485 0.476 1 0 yes 1.370 6 6
1 41 LYS QG 62 no 30.0 54.8 0.282 0.514 0.232 5 0 no 0.819 0 7
1 42 ILE QG 26 no 90.0 100.0 0.186 0.186 0.000 8 0 no 0.008 0 0
1 43 GLY QA 21 no 95.0 93.9 0.713 0.759 0.046 9 2 no 0.761 0 1
1 44 PHE QB 6 no 95.0 99.1 0.208 0.210 0.002 14 0 no 0.110 0 0
1 45 HIS QB 82 yes 100.0 100.0 0.311 0.311 0.000 4 1 no 0.000 0 0
1 46 VAL QG 5 no 60.0 29.2 1.408 4.821 3.414 15 1 yes 1.852 25 57
1 47 CYS QB 89 yes 85.0 81.3 1.013 1.246 0.234 3 0 yes 1.338 3 3
1 50 GLY QA 19 no 100.0 98.4 5.740 5.837 0.096 10 1 no 0.992 0 2
1 51 TRP QB 4 yes 100.0 100.0 3.193 3.193 0.000 15 0 no 0.000 0 0
1 52 MET QB 29 no 100.0 100.0 0.924 0.924 0.000 7 0 no 0.027 0 0
1 52 MET QG 61 no 80.0 100.0 0.921 0.921 0.000 5 0 no 0.003 0 0
1 54 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.019 0 0
1 54 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLY QA 10 no 35.0 57.6 0.050 0.086 0.037 11 0 no 0.240 0 0
1 56 ARG QB 60 no 95.0 100.0 0.010 0.010 0.000 5 0 no 0.297 0 0
1 56 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 1 no 95.0 96.1 25.881 26.936 1.055 24 0 yes 2.242 5 7
1 58 GLY QA 15 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.111 0 0
1 59 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ILE QG 78 no 90.0 90.1 0.192 0.213 0.021 4 0 no 0.377 0 0
1 62 VAL QG 50 yes 85.0 89.6 1.421 1.585 0.164 6 3 no 0.477 0 0
1 63 LYS QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 64 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 64 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 GLY QA 94 no 100.0 100.0 0.054 0.054 0.000 3 1 no 0.768 0 1
1 66 PRO QD 108 no 100.0 78.0 0.042 0.054 0.012 1 1 no 0.768 0 1
1 67 ASN QB 48 no 60.0 68.2 0.032 0.046 0.015 6 2 no 0.321 0 0
1 67 ASN QD 101 no 60.0 100.0 0.103 0.103 0.000 2 2 no 0.031 0 0
1 68 CYS QB 59 yes 90.0 100.0 0.104 0.104 0.000 5 0 no 0.018 0 0
1 69 GLY QA 88 no 100.0 100.0 0.097 0.097 0.000 3 0 no 0.948 0 2
1 70 PHE QB 58 no 10.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 71 GLY QA 75 no 95.0 94.0 0.002 0.002 0.000 4 0 no 0.070 0 0
1 72 LYS QG 102 no 20.0 97.1 0.020 0.020 0.001 1 0 no 0.105 0 0
1 74 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 75 ILE QG 73 yes 100.0 100.0 2.187 2.188 0.000 4 0 no 0.019 0 0
1 76 ILE QG 72 yes 100.0 100.0 0.782 0.782 0.000 4 0 no 0.000 0 0
1 77 ASP QB 87 no 60.0 93.8 0.337 0.359 0.022 3 0 yes 0.816 0 12
1 78 TYR QB 71 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.176 0 0
1 79 GLY QA 57 no 100.0 100.0 0.055 0.055 0.000 5 0 no 0.295 0 0
1 80 ILE QG 56 yes 75.0 78.1 0.236 0.302 0.066 5 0 no 0.595 0 4
1 81 ARG QG 55 no 60.0 27.7 0.038 0.138 0.100 5 0 yes 1.662 1 1
1 82 LEU QB 70 no 100.0 99.7 0.223 0.224 0.001 5 4 no 0.122 0 0
1 82 LEU QD 36 yes 100.0 99.3 0.224 0.225 0.002 7 4 no 0.122 0 0
1 83 ASN QB 23 no 90.0 20.8 0.000 0.001 0.000 9 4 no 0.593 0 5
1 83 ASN QD 51 yes 85.0 87.8 0.770 0.877 0.107 6 4 no 0.593 0 5
1 84 ARG QB 54 no 65.0 80.7 1.111 1.377 0.266 5 0 no 0.911 0 7
1 84 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QG 86 no 55.0 37.0 0.187 0.506 0.319 3 0 yes 1.409 3 3
1 86 GLU QB 14 no 100.0 98.8 0.041 0.041 0.000 10 0 no 0.032 0 0
1 86 GLU QG 53 no 35.0 89.8 0.042 0.047 0.005 5 0 no 0.212 0 0
1 87 ARG QB 24 no 70.0 61.3 0.477 0.779 0.302 8 0 yes 1.034 3 6
1 87 ARG QD 96 no 20.0 99.9 0.012 0.012 0.000 2 0 no 0.015 0 0
1 88 TRP QB 13 no 100.0 96.6 0.098 0.102 0.003 10 0 no 0.774 0 4
1 89 ASP QB 18 yes 90.0 54.2 0.220 0.406 0.186 10 1 no 0.992 0 4
1 91 TYR QB 12 no 100.0 99.9 0.083 0.083 0.000 10 0 no 0.018 0 0
1 92 CYS QB 52 yes 100.0 98.6 0.140 0.142 0.002 5 0 no 0.074 0 0
1 93 TYR QB 8 yes 100.0 100.0 1.178 1.178 0.000 12 1 no 0.034 0 0
1 94 ASN QD 85 no 40.0 52.3 0.319 0.610 0.291 3 0 yes 1.660 8 8
1 95 PRO QB 49 no 100.0 100.0 0.017 0.017 0.000 6 3 no 0.261 0 0
1 95 PRO QD 38 no 100.0 100.0 0.430 0.430 0.000 6 0 no 0.000 0 0
1 95 PRO QG 35 yes 100.0 100.0 1.093 1.093 0.000 7 3 no 0.059 0 0
1 96 HIS QB 37 no 55.0 81.0 0.324 0.400 0.076 6 0 yes 0.834 0 11
1 98 LYS QB 95 no 95.0 94.9 0.018 0.019 0.001 2 0 no 0.524 0 1
stop_
save_