Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517405 | 2lez RC | 17734 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lez
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 84.253
_Stereo_assign_list.Total_e_high_states 443.251
_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 8 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QG 110 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.347 0 0
1 9 ARG QB 59 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.102 0 0
1 10 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 10 GLN QE 92 no 100.0 99.4 2.855 2.871 0.017 8 2 no 0.264 0 0
1 13 SER QB 58 no 100.0 98.4 1.122 1.140 0.019 13 6 no 0.251 0 0
1 14 PRO QB 41 no 100.0 99.2 2.300 2.319 0.019 14 1 no 0.188 0 0
1 14 PRO QD 38 no 100.0 99.2 0.408 0.412 0.003 15 6 no 0.122 0 0
1 14 PRO QG 26 no 100.0 99.3 3.002 3.022 0.020 17 6 no 0.251 0 0
1 15 LYS QB 91 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.133 0 0
1 17 ILE QG 67 no 100.0 99.4 0.784 0.789 0.005 11 0 no 0.183 0 0
1 18 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.033 0 0
1 19 GLU QG 109 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.111 0 0
1 20 TYR QB 47 no 100.0 99.1 1.538 1.552 0.014 14 5 no 0.130 0 0
1 20 TYR QD 37 yes 95.0 94.2 15.639 16.602 0.963 15 3 yes 2.502 5 7
1 20 TYR QE 20 yes 95.0 95.2 31.521 33.111 1.591 18 5 yes 3.864 4 9
1 21 ILE QG 36 no 100.0 99.7 0.343 0.344 0.001 15 3 no 0.000 0 0
1 22 ILE QG 30 no 100.0 99.7 0.693 0.696 0.002 16 3 no 0.168 0 0
1 23 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASN QD 107 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.134 0 0
1 24 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PHE QD 90 no 100.0 100.0 1.091 1.091 0.000 8 2 no 0.000 0 0
1 24 PHE QE 19 no 100.0 100.0 22.464 22.466 0.002 18 5 no 0.107 0 0
1 25 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 25 PHE QD 12 no 100.0 94.5 46.625 49.357 2.732 20 4 no 0.091 0 0
1 25 PHE QE 13 no 100.0 98.9 45.435 45.959 0.524 20 5 yes 0.981 0 12
1 30 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ASN QD 87 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.214 0 0
1 35 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QB 69 no 40.0 100.0 0.045 0.045 0.000 11 4 no 0.000 0 0
1 37 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 TYR QB 112 no 100.0 99.8 0.268 0.269 0.000 6 2 no 0.067 0 0
1 38 TYR QD 63 no 100.0 100.0 33.191 33.191 0.000 12 5 no 0.000 0 0
1 38 TYR QE 75 no 100.0 100.0 12.059 12.060 0.001 10 4 no 0.075 0 0
1 39 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 LEU QD 7 no 100.0 0.0 0.000 3.238 3.238 22 4 yes 2.032 1 1
1 42 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QB 23 no 100.0 99.4 0.942 0.948 0.006 17 1 no 0.151 0 0
1 47 GLU QB 52 no 100.0 100.0 1.526 1.527 0.000 13 0 no 0.053 0 0
1 49 LEU QB 18 no 100.0 99.9 5.044 5.047 0.004 18 4 no 0.117 0 0
1 49 LEU QD 32 no 100.0 0.0 0.000 0.021 0.021 16 4 no 0.245 0 0
1 50 LYS QG 22 no 100.0 100.0 0.227 0.227 0.000 17 0 no 0.000 0 0
1 51 SER QB 122 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.105 0 0
1 53 MET QB 85 no 100.0 100.0 2.161 2.161 0.001 8 0 no 0.126 0 0
1 53 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 54 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 103 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.221 0 0
1 56 ARG QD 121 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.282 0 0
1 57 GLY QA 129 no 100.0 100.0 0.620 0.621 0.000 3 0 no 0.052 0 0
1 59 PRO QB 120 no 15.0 55.6 0.002 0.003 0.002 4 0 no 0.101 0 0
1 59 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 59 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LEU QB 10 no 100.0 99.9 0.536 0.536 0.000 21 10 no 0.064 0 0
1 60 LEU QD 8 no 95.0 0.0 0.000 0.004 0.004 22 10 no 0.165 0 0
1 61 PRO QB 44 no 100.0 99.9 2.963 2.965 0.002 14 2 no 0.083 0 0
1 61 PRO QD 5 no 100.0 99.9 0.594 0.594 0.001 23 7 no 0.089 0 0
1 62 GLU QB 128 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.226 0 0
1 62 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.073 0 0
1 63 ASN QB 68 no 100.0 100.0 0.450 0.450 0.000 11 4 no 0.000 0 0
1 63 ASN QD 93 no 0.0 0.0 0.000 0.004 0.004 8 6 no 0.226 0 0
1 65 ILE QG 66 no 100.0 98.9 1.090 1.102 0.012 11 0 no 0.138 0 0
1 66 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 66 LEU QD 31 no 95.0 0.0 0.000 5.362 5.362 16 4 no 0.093 0 0
1 67 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 84 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.234 0 0
1 72 CYS QB 74 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.128 0 0
1 73 ARG QD 70 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.146 0 0
1 73 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 74 VAL QG 11 no 100.0 0.0 0.000 0.148 0.148 20 2 no 0.425 0 0
1 75 GLU QB 29 no 100.0 100.0 2.086 2.086 0.000 16 3 no 0.000 0 0
1 76 PHE QB 24 no 100.0 95.8 1.343 1.402 0.059 17 3 no 0.035 0 0
1 76 PHE QD 2 no 65.0 42.3 21.335 50.429 29.094 30 7 yes 3.603 115 138
1 76 PHE QE 6 no 65.0 42.1 12.006 28.539 16.533 23 8 yes 3.409 66 76
1 77 ASN QB 39 no 95.0 100.0 0.520 0.520 0.000 14 0 no 0.011 0 0
1 78 LEU QB 21 no 100.0 100.0 3.095 3.095 0.000 18 9 no 0.073 0 0
1 78 LEU QD 51 no 100.0 0.0 0.000 0.647 0.647 14 10 no 0.151 0 0
1 79 PRO QB 15 no 100.0 99.8 1.233 1.236 0.003 20 9 no 0.148 0 0
1 79 PRO QD 4 no 100.0 99.8 0.844 0.846 0.001 24 10 no 0.112 0 0
1 79 PRO QG 56 no 30.0 19.2 0.011 0.057 0.046 13 4 no 0.283 0 0
1 80 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ASN QD 134 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.171 0 0
1 83 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 83 ASN QD 55 no 100.0 96.9 0.299 0.309 0.010 13 3 no 0.213 0 0
1 84 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 28 no 100.0 99.6 0.710 0.713 0.003 17 9 no 0.095 0 0
1 87 GLN QB 57 no 90.0 99.9 0.132 0.132 0.000 13 5 no 0.030 0 0
1 87 GLN QE 62 no 100.0 99.5 0.667 0.671 0.003 12 4 no 0.182 0 0
1 87 GLN QG 35 no 100.0 99.7 1.572 1.577 0.004 15 2 no 0.105 0 0
1 88 VAL QG 1 no 100.0 94.1 26.859 28.554 1.696 56 23 yes 2.322 7 7
1 89 ILE QG 78 no 100.0 100.0 0.509 0.509 0.000 9 2 no 0.000 0 0
1 90 VAL QG 3 no 10.0 0.0 0.000 4.004 4.004 24 4 yes 2.531 7 13
1 91 ARG QB 34 no 100.0 99.8 2.652 2.657 0.005 16 5 no 0.176 0 0
1 91 ARG QD 89 no 0.0 0.0 0.000 0.003 0.003 8 2 no 0.156 0 0
1 91 ARG QG 76 no 100.0 99.8 0.847 0.848 0.002 9 0 no 0.132 0 0
1 92 VAL QG 17 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.128 0 0
1 93 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QB 25 no 100.0 99.8 0.723 0.724 0.001 17 5 no 0.076 0 0
1 94 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLY QA 94 no 100.0 100.0 0.154 0.154 0.000 7 1 no 0.000 0 0
1 96 ASP QB 130 no 100.0 100.0 0.531 0.531 0.000 3 1 no 0.000 0 0
1 97 HIS QB 48 no 75.0 82.1 0.003 0.004 0.001 14 6 no 0.075 0 0
1 98 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 43 no 80.0 99.8 0.234 0.235 0.001 14 2 no 0.079 0 0
1 99 GLU QG 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 101 ARG QB 16 no 100.0 99.4 0.496 0.498 0.003 19 7 no 0.120 0 0
1 101 ARG QD 27 no 100.0 99.2 1.352 1.362 0.011 17 8 no 0.195 0 0
1 102 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 42 no 100.0 100.0 0.427 0.427 0.000 14 2 no 0.000 0 0
1 103 ILE QG 40 no 75.0 17.6 0.877 4.987 4.109 14 1 no 0.094 0 0
1 104 PRO QB 83 no 90.0 99.7 0.956 0.959 0.003 8 0 no 0.160 0 0
1 104 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 PRO QG 96 no 100.0 99.9 1.718 1.720 0.002 6 0 no 0.116 0 0
1 105 LEU QB 50 no 100.0 100.0 1.150 1.150 0.000 14 7 no 0.000 0 0
1 105 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 107 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 108 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 108 PHE QD 9 no 70.0 55.2 9.308 16.862 7.554 21 5 yes 3.015 102 144
1 108 PHE QE 49 no 70.0 52.2 6.154 11.778 5.624 14 7 yes 3.145 60 101
1 109 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 LYS QB 65 no 100.0 100.0 0.301 0.302 0.000 11 0 no 0.047 0 0
1 110 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ILE QG 53 no 100.0 100.0 0.981 0.982 0.000 13 1 no 0.094 0 0
1 112 CYS QB 61 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.165 0 0
1 115 LEU QB 60 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.213 0 0
1 115 LEU QD 14 no 100.0 0.0 0.000 0.009 0.009 20 6 no 0.239 0 0
1 116 LEU QB 54 no 90.0 98.3 0.034 0.034 0.001 13 3 no 0.106 0 0
1 116 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.038 0 0
1 117 PHE QB 80 no 100.0 99.9 0.165 0.165 0.000 8 0 no 0.061 0 0
1 117 PHE QD 77 no 100.0 100.0 6.422 6.422 0.000 9 2 no 0.007 0 0
1 117 PHE QE 111 no 100.0 100.0 12.256 12.260 0.004 6 1 no 0.108 0 0
1 118 ARG QB 79 no 95.0 99.8 0.498 0.499 0.001 8 0 no 0.103 0 0
1 120 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_