Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580427 | 4cio RC | 18846 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4cio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 11.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 14.886
_Stereo_assign_list.Total_e_high_states 136.450
_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 6 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 ARG QG 89 no 53.3 78.7 0.065 0.083 0.018 5 1 no 0.498 0 0
1 7 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QB 85 no 100.0 99.4 0.271 0.273 0.002 7 3 no 0.148 0 0
1 9 MET QG 29 no 93.3 72.5 0.274 0.377 0.104 16 7 yes 1.098 1 2
1 10 PHE QB 19 no 60.0 69.2 0.112 0.162 0.050 20 12 no 0.562 0 2
1 12 LYS QB 26 no 100.0 99.1 1.667 1.682 0.016 17 5 no 0.253 0 0
1 12 LYS QD 74 no 26.7 60.9 0.002 0.003 0.001 10 10 no 0.109 0 0
1 12 LYS QE 36 no 80.0 85.0 0.200 0.236 0.035 15 13 no 0.483 0 0
1 12 LYS QG 56 no 66.7 7.5 0.002 0.022 0.021 12 9 no 0.196 0 0
1 13 ILE QG 8 no 93.3 76.7 0.597 0.778 0.181 26 12 no 0.213 0 0
1 14 PHE QB 25 no 66.7 60.9 0.041 0.067 0.026 17 3 no 0.739 0 1
1 15 VAL QG 6 no 100.0 98.1 5.211 5.309 0.098 30 11 no 0.807 0 1
1 16 GLY QA 81 no 86.7 99.2 0.568 0.572 0.004 8 4 no 0.163 0 0
1 17 GLY QA 84 no 93.3 99.8 1.604 1.607 0.003 7 3 no 0.111 0 0
1 18 LEU QB 9 no 100.0 99.7 5.131 5.145 0.014 25 13 no 0.172 0 0
1 18 LEU QD 3 no 46.7 31.3 1.489 4.755 3.266 40 22 yes 2.054 22 29
1 19 PRO QB 32 no 100.0 60.1 0.221 0.367 0.147 16 13 no 0.147 0 0
1 19 PRO QD 57 no 73.3 50.0 0.119 0.238 0.119 12 11 no 0.000 0 0
1 19 PRO QG 13 no 93.3 94.8 0.659 0.695 0.036 22 15 no 0.507 0 1
1 20 TYR QB 75 yes 100.0 98.4 0.907 0.921 0.014 8 2 no 0.317 0 0
1 21 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 94 no 93.3 38.2 0.149 0.390 0.241 4 1 no 0.000 0 0
1 24 ASP QB 68 no 80.0 97.7 0.137 0.140 0.003 10 4 no 0.123 0 0
1 25 LYS QB 72 no 93.3 14.8 0.036 0.241 0.205 10 8 yes 1.346 2 3
1 25 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.086 0 0
1 25 LYS QG 40 no 100.0 99.8 0.144 0.144 0.000 14 9 no 0.065 0 0
1 27 LEU QB 39 no 80.0 53.9 0.034 0.063 0.029 14 8 no 0.459 0 0
1 27 LEU QD 2 no 93.3 88.4 8.847 10.006 1.159 43 24 yes 1.529 5 20
1 29 GLU QB 30 no 100.0 94.2 4.821 5.115 0.294 16 9 no 0.560 0 1
1 29 GLU QG 33 no 86.7 85.5 1.169 1.367 0.198 15 6 yes 1.263 2 2
1 30 TYR QB 87 no 6.7 96.9 0.001 0.001 0.000 6 2 no 0.022 0 0
1 31 PHE QB 11 no 100.0 99.4 1.265 1.273 0.008 23 7 no 0.269 0 0
1 32 GLU QB 70 no 86.7 67.7 0.384 0.568 0.184 10 6 no 0.524 0 2
1 32 GLU QG 43 yes 93.3 83.3 0.117 0.140 0.023 13 7 no 0.560 0 1
1 33 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 GLN QG 91 no 53.3 52.0 0.017 0.033 0.016 5 2 no 0.223 0 0
1 34 PHE QB 59 no 100.0 100.0 0.281 0.281 0.000 11 4 no 0.040 0 0
1 35 GLY QA 97 no 20.0 90.1 0.014 0.016 0.002 4 2 no 0.118 0 0
1 36 ASP QB 62 no 60.0 98.6 0.119 0.121 0.002 11 7 no 0.139 0 0
1 37 ILE QG 10 no 53.3 40.3 0.516 1.282 0.766 23 7 yes 1.420 8 17
1 38 GLU QB 42 no 93.3 98.4 1.133 1.151 0.018 13 3 no 0.487 0 0
1 39 GLU QB 80 no 100.0 100.0 0.318 0.318 0.000 8 4 no 0.010 0 0
1 39 GLU QG 58 no 66.7 64.3 0.113 0.176 0.063 11 4 no 0.596 0 2
1 41 VAL QG 102 no 46.7 72.1 0.530 0.735 0.205 3 1 yes 1.756 6 7
1 42 VAL QG 7 no 100.0 99.3 18.163 18.285 0.121 27 14 no 0.863 0 2
1 43 ILE QG 21 no 93.3 93.2 0.751 0.806 0.055 19 6 no 0.563 0 1
1 45 ASP QB 52 no 73.3 11.2 0.055 0.493 0.438 12 6 no 0.938 0 4
1 46 ARG QB 117 no 6.7 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 ASN QB 96 no 60.0 98.9 0.209 0.211 0.002 4 2 no 0.123 0 0
1 49 GLN QG 112 no 100.0 99.8 2.112 2.117 0.005 1 0 no 0.134 0 0
1 50 LYS QB 67 no 93.3 76.1 0.001 0.002 0.000 10 4 no 0.072 0 0
1 50 LYS QE 79 no 40.0 37.4 0.099 0.265 0.166 8 4 no 0.938 0 4
1 50 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 SER QB 76 no 73.3 79.0 0.789 0.998 0.210 8 3 no 0.948 0 4
1 52 ARG QD 34 no 60.0 22.4 0.544 2.435 1.891 15 9 yes 1.791 13 19
1 52 ARG QG 49 no 100.0 98.5 0.983 0.998 0.015 12 5 no 0.433 0 0
1 53 GLY QA 48 no 66.7 66.5 0.142 0.214 0.072 12 4 no 0.718 0 1
1 54 TYR QB 51 no 93.3 95.1 1.791 1.883 0.092 12 6 no 0.433 0 0
1 55 GLY QA 31 no 93.3 94.6 0.646 0.683 0.037 16 11 no 0.018 0 0
1 56 PHE QB 63 no 66.7 77.9 0.043 0.055 0.012 10 1 no 0.587 0 2
1 57 VAL QG 1 no 100.0 99.9 14.955 14.973 0.018 48 21 no 0.242 0 0
1 59 MET QB 5 no 100.0 99.4 1.342 1.350 0.008 33 16 no 0.185 0 0
1 59 MET QG 38 no 46.7 99.4 0.928 0.933 0.005 14 6 no 0.210 0 0
1 60 LYS QB 24 no 100.0 99.2 1.670 1.683 0.013 18 9 no 0.165 0 0
1 60 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 ASP QB 86 no 13.3 94.4 0.056 0.059 0.003 7 4 no 0.165 0 0
1 62 ARG QB 69 yes 86.7 81.0 0.410 0.506 0.096 10 6 no 0.569 0 4
1 62 ARG QD 73 no 26.7 93.2 0.062 0.067 0.005 10 10 no 0.187 0 0
1 62 ARG QG 20 no 80.0 35.5 0.299 0.841 0.542 20 14 yes 1.251 1 3
1 64 SER QB 53 no 100.0 97.8 0.091 0.093 0.002 12 7 no 0.118 0 0
1 66 GLU QB 55 no 100.0 94.8 2.353 2.482 0.128 12 8 no 0.159 0 0
1 66 GLU QG 50 yes 100.0 85.2 0.504 0.591 0.088 12 6 no 0.233 0 0
1 67 ARG QB 14 no 66.7 21.2 0.045 0.214 0.168 21 12 no 0.766 0 5
1 67 ARG QD 71 no 86.7 23.3 0.003 0.013 0.010 10 8 no 0.424 0 0
1 67 ARG QG 35 no 86.7 25.0 0.025 0.101 0.076 15 12 yes 1.023 1 1
1 69 CYS QB 66 no 40.0 100.0 0.020 0.020 0.000 10 4 no 0.000 0 0
1 70 LYS QB 83 no 20.0 65.1 0.239 0.366 0.128 7 2 yes 1.124 2 6
1 70 LYS QD 92 no 80.0 25.2 0.042 0.167 0.125 5 3 yes 1.486 1 1
1 70 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 ASP QB 101 no 100.0 100.0 0.026 0.026 0.000 3 1 no 0.608 0 1
1 72 PRO QB 78 no 40.0 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 ASN QB 65 no 60.0 22.2 0.028 0.127 0.099 10 4 no 0.711 0 3
1 74 PRO QB 15 no 100.0 95.8 0.978 1.020 0.042 21 13 no 0.608 0 1
1 74 PRO QD 12 no 93.3 73.0 0.442 0.606 0.164 22 9 no 0.938 0 4
1 74 PRO QG 18 no 93.3 97.6 0.648 0.664 0.016 20 12 no 0.223 0 0
1 75 ILE QG 47 no 93.3 91.5 0.034 0.037 0.003 12 2 no 0.153 0 0
1 76 ILE QG 46 no 86.7 99.7 0.269 0.270 0.001 12 2 no 0.115 0 0
1 77 ASP QB 27 no 100.0 87.6 0.154 0.175 0.022 17 6 no 0.507 0 1
1 78 GLY QA 99 no 73.3 98.9 0.334 0.337 0.004 3 0 no 0.238 0 0
1 79 ARG QB 16 no 73.3 59.6 0.035 0.059 0.024 21 15 no 0.223 0 0
1 79 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 79 ARG QG 61 no 46.7 65.6 0.100 0.153 0.053 11 6 no 0.785 0 1
1 80 LYS QB 37 no 100.0 99.1 0.203 0.205 0.002 14 2 no 0.150 0 0
1 82 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 28 no 100.0 100.0 6.443 6.445 0.002 16 2 no 0.097 0 0
1 84 ASN QB 54 no 46.7 10.9 0.025 0.232 0.207 12 8 no 0.938 0 4
1 85 LEU QB 23 no 100.0 99.8 0.729 0.731 0.001 18 8 no 0.115 0 0
1 85 LEU QD 4 no 93.3 81.8 4.510 5.513 1.003 36 16 yes 1.590 6 11
1 87 TYR QB 17 no 93.3 97.8 1.665 1.701 0.037 20 7 no 0.352 0 0
1 88 LEU QB 60 no 93.3 96.5 0.090 0.094 0.003 11 5 no 0.169 0 0
1 88 LEU QD 22 no 100.0 99.5 9.665 9.709 0.044 19 11 no 0.355 0 0
1 89 GLY QA 100 yes 93.3 97.1 1.133 1.167 0.034 3 1 no 0.658 0 1
1 91 LYS QB 45 no 100.0 99.4 0.861 0.866 0.005 13 11 no 0.150 0 0
1 91 LYS QD 114 no 6.7 64.0 0.002 0.003 0.001 1 1 no 0.109 0 0
1 91 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.086 0 0
1 91 LYS QG 44 no 73.3 59.3 0.054 0.091 0.037 13 11 no 0.658 0 1
1 92 PRO QB 88 no 6.7 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 92 PRO QD 41 no 100.0 74.5 2.209 2.964 0.755 14 10 no 0.308 0 0
1 92 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 ARG QB 64 yes 93.3 97.6 0.806 0.826 0.020 10 4 no 0.308 0 0
1 93 ARG QG 103 no 53.3 96.7 0.760 0.786 0.026 2 0 no 0.417 0 0
1 95 ASN QB 90 no 66.7 62.7 0.302 0.482 0.180 5 2 yes 1.469 4 4
1 97 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 G Q5' 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 U Q5' 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 7 C Q5' 108 no 80.0 99.9 0.399 0.400 0.000 1 0 no 0.065 0 0
stop_
save_