Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434193 | 2jw1 RC | 15504 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jw1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 60
_Stereo_assign_list.Swap_percentage 49.2
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 28.702
_Stereo_assign_list.Total_e_high_states 462.725
_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 3 SER QB 117 no 20.0 1.1 0.001 0.065 0.065 4 1 no 0.705 0 2
1 4 ASN QD 122 no 100.0 100.0 0.274 0.274 0.000 2 0 no 0.000 0 0
1 5 SER QB 77 yes 100.0 44.9 2.851 6.349 3.498 10 2 no 0.382 0 0
1 6 GLU QB 84 yes 100.0 82.0 0.464 0.566 0.102 9 1 no 0.351 0 0
1 7 LYS QB 89 yes 100.0 97.5 3.330 3.416 0.086 9 3 no 0.382 0 0
1 7 LYS QG 78 yes 93.3 82.2 0.544 0.662 0.118 10 3 no 0.682 0 2
1 8 GLU QG 91 no 73.3 3.1 0.004 0.120 0.116 9 6 no 0.978 0 2
1 9 TRP QB 109 no 6.7 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 10 HIS QB 88 yes 100.0 99.8 2.680 2.684 0.004 9 3 no 0.110 0 0
1 11 ILE QG 36 no 26.7 4.6 0.005 0.103 0.098 17 5 no 0.363 0 0
1 12 VAL QG 10 no 100.0 99.2 10.481 10.565 0.084 28 8 no 0.307 0 0
1 13 PRO QB 18 yes 93.3 88.5 0.325 0.367 0.042 25 12 no 0.334 0 0
1 13 PRO QD 68 yes 100.0 99.1 0.408 0.412 0.004 12 7 no 0.078 0 0
1 14 VAL QG 12 no 100.0 99.1 23.882 24.095 0.214 28 9 no 0.363 0 0
1 15 SER QB 37 yes 86.7 88.6 0.326 0.368 0.042 16 4 no 0.623 0 1
1 17 ASP QB 98 yes 100.0 98.0 2.435 2.484 0.049 8 3 no 0.429 0 0
1 18 TYR QB 38 no 100.0 99.1 0.745 0.752 0.007 16 7 no 0.138 0 0
1 19 PHE QB 62 no 100.0 98.9 1.214 1.228 0.013 12 0 no 0.129 0 0
1 20 SER QB 73 yes 100.0 92.3 0.295 0.320 0.025 11 2 no 0.218 0 0
1 21 ILE QG 34 no 100.0 99.5 0.582 0.585 0.003 17 2 no 0.078 0 0
1 22 PRO QB 26 yes 93.3 77.6 0.392 0.505 0.113 21 12 no 0.509 0 1
1 22 PRO QD 24 no 100.0 99.1 1.761 1.777 0.017 22 14 no 0.114 0 0
1 22 PRO QG 19 no 86.7 10.2 0.185 1.809 1.625 25 18 no 0.509 0 1
1 23 ASN QB 82 yes 100.0 97.7 1.400 1.434 0.033 10 5 no 0.235 0 0
1 23 ASN QD 110 no 100.0 100.0 0.653 0.653 0.000 6 4 no 0.024 0 0
1 24 ASP QB 114 no 13.3 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 25 LEU QB 20 no 100.0 99.8 0.570 0.571 0.001 23 7 no 0.092 0 0
1 25 LEU QD 5 no 100.0 98.4 17.524 17.804 0.280 44 25 yes 1.366 2 2
1 26 LEU QB 53 no 100.0 100.0 0.235 0.235 0.000 13 4 no 0.000 0 0
1 26 LEU QD 16 no 100.0 99.1 13.530 13.650 0.120 26 11 no 0.978 0 2
1 27 TRP QB 48 no 100.0 99.8 0.038 0.038 0.000 14 5 no 0.228 0 0
1 28 SER QB 87 no 93.3 100.0 0.011 0.011 0.000 9 2 no 0.398 0 0
1 29 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 ASN QB 41 no 40.0 82.4 0.006 0.007 0.001 15 4 no 0.138 0 0
1 30 ASN QD 112 no 93.3 58.2 0.192 0.330 0.138 5 5 yes 1.431 1 1
1 33 ASN QD 116 no 93.3 46.4 0.118 0.254 0.136 4 1 no 0.625 0 1
1 34 LYS QB 104 yes 93.3 90.9 0.464 0.511 0.046 7 1 no 0.289 0 0
1 34 LYS QD 103 yes 100.0 87.9 0.313 0.356 0.043 7 1 no 0.297 0 0
1 35 SER QB 63 no 46.7 44.2 0.166 0.374 0.209 12 1 no 0.959 0 7
1 36 ILE QG 27 yes 100.0 77.3 2.531 3.274 0.742 20 1 yes 1.906 3 3
1 37 ASN QB 76 yes 100.0 97.6 1.327 1.359 0.032 10 2 no 0.398 0 0
1 37 ASN QD 64 no 40.0 65.6 0.080 0.123 0.042 12 2 no 0.344 0 0
1 38 VAL QG 8 no 100.0 99.2 12.956 13.059 0.102 35 10 no 0.281 0 0
1 39 TYR QB 61 no 100.0 96.6 0.031 0.032 0.001 12 0 no 0.240 0 0
1 40 SER QB 56 yes 100.0 99.9 0.797 0.798 0.001 13 5 no 0.201 0 0
1 41 LYS QB 106 yes 100.0 98.2 0.942 0.959 0.017 6 0 no 0.329 0 0
1 41 LYS QG 108 no 86.7 95.3 0.668 0.701 0.033 6 2 no 0.343 0 0
1 42 CYS QB 115 yes 100.0 99.8 0.614 0.615 0.001 4 1 no 0.069 0 0
1 43 ILE QG 32 yes 100.0 92.7 1.197 1.291 0.094 18 3 no 0.446 0 0
1 44 SER QB 83 no 73.3 57.1 0.662 1.158 0.497 9 1 yes 1.635 5 11
1 45 GLY QA 47 yes 93.3 90.8 0.124 0.137 0.012 14 5 no 0.146 0 0
1 46 LYS QG 75 yes 100.0 77.3 0.316 0.409 0.093 10 1 no 0.334 0 0
1 49 TYR QB 71 yes 100.0 100.0 0.526 0.527 0.000 11 0 no 0.042 0 0
1 52 ASN QB 67 no 86.7 79.6 0.056 0.070 0.014 12 5 no 0.420 0 0
1 52 ASN QD 81 no 100.0 100.0 0.066 0.066 0.000 10 4 no 0.000 0 0
1 54 GLY QA 120 no 100.0 99.8 0.018 0.018 0.000 3 0 no 0.440 0 0
1 55 LYS QB 92 yes 100.0 99.3 0.889 0.895 0.006 8 0 no 0.092 0 0
1 57 MET QG 51 yes 100.0 99.1 1.008 1.017 0.009 13 2 no 0.092 0 0
1 58 GLY QA 74 yes 100.0 96.5 0.684 0.709 0.025 10 1 no 0.172 0 0
1 59 ASN QB 66 yes 100.0 99.3 0.408 0.411 0.003 12 5 no 0.107 0 0
1 59 ASN QD 65 no 100.0 97.5 0.436 0.447 0.011 12 4 no 0.107 0 0
1 60 PHE QB 52 yes 100.0 99.2 0.848 0.855 0.007 13 4 no 0.163 0 0
1 61 ASN QD 111 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.051 0 0
1 62 VAL QG 4 no 100.0 84.6 12.577 14.867 2.290 45 17 no 0.313 0 0
1 63 LYS QB 107 yes 86.7 79.5 0.574 0.723 0.148 6 1 no 0.241 0 0
1 63 LYS QG 102 no 100.0 89.7 0.065 0.073 0.008 7 1 no 0.367 0 0
1 64 GLU QG 55 yes 100.0 98.1 2.315 2.360 0.044 13 5 no 0.255 0 0
1 65 VAL QG 35 no 100.0 98.6 9.850 9.990 0.140 17 5 no 0.207 0 0
1 67 GLY QA 101 yes 100.0 99.6 1.111 1.115 0.004 7 0 no 0.124 0 0
1 68 CYS QB 54 yes 100.0 92.5 0.453 0.490 0.037 13 5 no 0.171 0 0
1 69 PHE QB 58 yes 100.0 98.5 1.987 2.018 0.031 13 6 no 0.200 0 0
1 69 PHE QD 14 no 93.3 86.0 46.045 53.510 7.465 27 13 yes 4.176 7 12
1 70 MET QB 22 yes 100.0 99.5 6.168 6.200 0.032 23 11 no 0.166 0 0
1 70 MET QG 49 no 66.7 26.9 0.016 0.060 0.044 14 10 no 0.319 0 0
1 73 GLN QB 29 yes 100.0 98.0 4.667 4.764 0.097 19 10 no 0.197 0 0
1 73 GLN QE 30 no 100.0 77.5 0.159 0.206 0.046 19 14 no 0.319 0 0
1 73 GLN QG 25 no 46.7 37.6 0.046 0.122 0.076 22 15 no 0.319 0 0
1 74 LYS QB 57 yes 100.0 96.9 2.898 2.991 0.093 13 6 no 0.215 0 0
1 74 LYS QD 99 no 100.0 100.0 0.004 0.004 0.000 8 5 no 0.074 0 0
1 74 LYS QG 39 yes 100.0 68.9 1.217 1.766 0.549 16 8 no 0.235 0 0
1 75 ILE QG 31 yes 100.0 95.9 1.593 1.661 0.068 18 2 no 0.215 0 0
1 77 ILE QG 40 yes 100.0 99.5 0.343 0.345 0.002 15 3 no 0.062 0 0
1 78 ASP QB 70 no 100.0 52.9 0.053 0.101 0.047 11 0 no 0.281 0 0
1 79 LYS QE 96 yes 100.0 83.4 7.593 9.109 1.517 8 2 no 0.726 0 1
1 79 LYS QG 72 yes 100.0 94.6 0.413 0.437 0.024 11 1 no 0.153 0 0
1 80 LEU QB 7 yes 100.0 92.4 2.018 2.185 0.167 35 10 no 0.306 0 0
1 80 LEU QD 6 no 100.0 97.6 10.727 10.989 0.262 41 19 no 0.190 0 0
1 81 PHE QB 60 no 100.0 94.9 0.078 0.082 0.004 12 0 no 0.286 0 0
1 82 SER QB 119 yes 100.0 98.9 0.789 0.798 0.009 4 2 no 0.149 0 0
1 83 MET QB 21 yes 100.0 98.4 1.235 1.254 0.020 23 10 no 0.180 0 0
1 84 LEU QB 33 yes 100.0 99.7 2.318 2.325 0.006 18 4 no 0.084 0 0
1 84 LEU QD 11 no 100.0 99.7 27.479 27.573 0.094 28 9 no 0.313 0 0
1 85 LYS QB 50 yes 100.0 98.1 0.857 0.873 0.016 13 1 no 0.132 0 0
1 86 ASP QB 45 yes 100.0 95.5 0.916 0.959 0.043 14 3 no 0.214 0 0
1 88 VAL QG 2 no 100.0 98.3 32.894 33.470 0.576 47 18 no 0.290 0 0
1 89 VAL QG 13 no 100.0 95.0 16.324 17.181 0.857 27 11 no 0.353 0 0
1 90 LEU QB 80 no 93.3 99.3 0.069 0.069 0.000 10 4 no 0.301 0 0
1 90 LEU QD 9 no 100.0 99.4 22.517 22.662 0.145 35 12 no 0.301 0 0
1 91 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 91 LYS QE 100 no 73.3 56.1 0.079 0.141 0.062 8 7 no 0.733 0 1
1 91 LYS QG 105 yes 93.3 95.7 0.815 0.852 0.036 7 6 no 0.733 0 1
1 95 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 99 ILE QG 113 yes 100.0 100.0 1.167 1.167 0.000 4 0 no 0.056 0 0
1 100 LEU QB 90 yes 100.0 98.7 2.810 2.848 0.038 9 5 no 0.294 0 0
1 100 LEU QD 15 no 100.0 90.3 19.052 21.094 2.043 26 9 no 0.295 0 0
1 101 ILE QG 23 yes 100.0 100.0 0.939 0.939 0.000 22 10 no 0.175 0 0
1 103 LYS QB 44 yes 100.0 99.7 2.302 2.308 0.006 15 6 no 0.110 0 0
1 103 LYS QG 43 yes 100.0 90.4 2.484 2.748 0.264 15 6 no 0.363 0 0
1 104 ASP QB 95 yes 100.0 100.0 0.141 0.141 0.000 8 1 no 0.002 0 0
1 105 GLY QA 86 yes 100.0 99.9 0.256 0.256 0.000 9 2 no 0.032 0 0
1 106 GLU QB 97 yes 100.0 98.6 2.437 2.473 0.036 8 3 no 0.255 0 0
1 106 GLU QG 79 yes 100.0 30.2 0.102 0.339 0.237 10 4 no 0.270 0 0
1 107 VAL QG 17 no 100.0 98.5 11.760 11.939 0.180 25 11 no 0.307 0 0
1 108 LYS QB 118 no 100.0 89.8 0.063 0.070 0.007 4 2 no 0.388 0 0
1 108 LYS QD 85 yes 100.0 92.2 0.720 0.781 0.061 9 2 no 0.215 0 0
1 109 LEU QB 28 yes 100.0 96.3 0.970 1.007 0.038 20 10 no 0.175 0 0
1 109 LEU QD 1 no 100.0 98.4 25.604 26.019 0.416 48 26 no 0.334 0 0
1 111 LEU QB 59 no 100.0 100.0 0.052 0.052 0.000 13 8 no 0.270 0 0
1 111 LEU QD 3 no 100.0 99.8 25.764 25.809 0.045 45 16 no 0.208 0 0
1 112 ILE QG 46 no 73.3 21.2 0.300 1.416 1.116 14 4 yes 0.921 0 15
1 114 GLY QA 94 no 73.3 82.5 0.236 0.286 0.050 8 1 yes 0.724 0 9
1 115 ILE QG 42 yes 100.0 98.4 2.015 2.047 0.033 15 6 no 0.278 0 0
stop_
save_