Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619645 | 5kqb RC | 30130 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kqb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.192
_Stereo_assign_list.Total_e_high_states 214.920
_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 4 TRP QB 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 5 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 12 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 13 ILE QG 105 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0
1 17 PHE QB 92 no 100.0 100.0 0.240 0.240 0.000 8 2 no 0.016 0 0
1 19 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 140 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 23 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 24 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 25 PHE QB 119 no 100.0 99.9 1.056 1.057 0.001 4 0 no 0.080 0 0
1 28 LYS QB 85 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0
1 28 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 30 TYR QB 74 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.093 0 0
1 31 GLY QA 58 no 100.0 100.0 3.182 3.182 0.000 13 5 no 0.022 0 0
1 32 ILE QG 26 no 100.0 99.8 6.610 6.621 0.012 19 4 no 0.108 0 0
1 33 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.056 0 0
1 34 PHE QB 7 no 100.0 93.6 1.921 2.053 0.132 25 8 no 0.439 0 0
1 36 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 22 10 no 0.047 0 0
1 37 PRO QB 111 no 100.0 100.0 3.021 3.021 0.001 5 0 no 0.043 0 0
1 37 PRO QD 97 no 100.0 99.2 2.012 2.029 0.017 7 2 no 0.182 0 0
1 38 LYS QB 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 38 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 39 GLY QA 123 no 100.0 100.0 1.899 1.899 0.000 4 3 no 0.000 0 0
1 41 PRO QB 50 no 100.0 99.9 0.792 0.793 0.001 14 4 no 0.051 0 0
1 41 PRO QD 99 no 100.0 99.9 4.372 4.374 0.002 7 4 no 0.092 0 0
1 41 PRO QG 60 no 100.0 99.8 0.989 0.991 0.002 12 2 no 0.064 0 0
1 42 ILE QG 38 no 100.0 100.0 1.273 1.274 0.000 16 2 no 0.072 0 0
1 43 LYS QB 43 no 100.0 99.9 5.812 5.816 0.004 16 5 no 0.104 0 0
1 43 LYS QD 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 43 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.046 0 0
1 43 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.061 0 0
1 45 PRO QB 27 no 100.0 98.8 0.972 0.984 0.012 19 6 no 0.179 0 0
1 45 PRO QG 28 no 100.0 99.7 3.850 3.861 0.011 18 2 no 0.248 0 0
1 47 ASN QB 84 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.094 0 0
1 47 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 65 no 100.0 100.0 0.778 0.778 0.000 11 0 no 0.034 0 0
1 50 VAL QG 1 no 100.0 99.9 22.628 22.646 0.018 35 4 no 0.117 0 0
1 52 ARG QB 22 no 100.0 99.8 5.145 5.156 0.011 20 6 no 0.204 0 0
1 52 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.057 0 0
1 52 ARG QG 67 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 53 ILE QG 24 no 100.0 100.0 3.236 3.237 0.000 19 0 no 0.035 0 0
1 54 PHE QB 103 no 100.0 99.8 0.263 0.264 0.000 6 0 no 0.046 0 0
1 56 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 58 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 61 LYS QB 56 no 100.0 98.1 1.209 1.233 0.024 13 4 no 0.170 0 0
1 61 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 61 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 62 VAL QG 3 no 100.0 0.0 0.000 0.014 0.014 28 10 no 0.157 0 0
1 63 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 63 LEU QD 64 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.095 0 0
1 64 GLN QB 11 no 100.0 99.7 2.897 2.907 0.010 23 4 no 0.129 0 0
1 64 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 GLN QG 73 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.096 0 0
1 65 ILE QG 54 no 100.0 100.0 1.246 1.247 0.001 13 2 no 0.037 0 0
1 67 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 67 GLU QG 18 no 100.0 100.0 4.128 4.129 0.001 22 5 no 0.070 0 0
1 69 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 71 GLU QG 115 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0
1 72 TYR QB 61 no 100.0 99.9 2.942 2.945 0.004 12 3 no 0.086 0 0
1 73 HIS QB 42 no 100.0 99.5 3.436 3.454 0.018 16 5 no 0.153 0 0
1 74 GLN QB 33 no 100.0 99.6 1.509 1.514 0.005 17 0 no 0.100 0 0
1 74 GLN QE 75 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.082 0 0
1 74 GLN QG 86 no 100.0 100.0 4.137 4.137 0.000 8 1 no 0.027 0 0
1 75 TRP QB 20 no 100.0 100.0 0.343 0.343 0.000 21 2 no 0.002 0 0
1 76 TYR QB 6 no 100.0 99.9 5.259 5.266 0.007 26 10 no 0.095 0 0
1 77 LEU QB 10 no 100.0 100.0 1.691 1.691 0.000 24 12 no 0.016 0 0
1 77 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.042 0 0
1 78 HIS QB 110 no 100.0 100.0 2.713 2.713 0.000 5 0 no 0.025 0 0
1 79 LEU QB 77 no 100.0 100.0 0.796 0.796 0.000 9 2 no 0.016 0 0
1 79 LEU QD 29 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.067 0 0
1 80 ASP QB 34 no 100.0 98.9 1.691 1.709 0.019 17 4 no 0.180 0 0
1 82 TYR QB 37 no 100.0 100.0 4.581 4.582 0.001 16 2 no 0.118 0 0
1 83 ASN QB 13 no 100.0 99.9 3.254 3.256 0.002 23 5 no 0.083 0 0
1 83 ASN QD 53 no 100.0 100.0 4.759 4.760 0.001 13 2 no 0.052 0 0
1 84 VAL QG 2 no 100.0 100.0 18.232 18.234 0.002 31 7 no 0.051 0 0
1 85 LYS QG 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 86 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 87 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.051 0 0
1 89 ARG QB 96 no 100.0 100.0 1.333 1.334 0.001 7 2 no 0.048 0 0
1 89 ARG QD 59 no 100.0 99.5 0.720 0.724 0.004 12 2 no 0.129 0 0
1 89 ARG QG 102 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 90 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.015 0 0
1 93 GLY QA 98 no 100.0 99.9 2.488 2.490 0.003 7 3 no 0.085 0 0
1 94 ASP QB 46 no 100.0 85.2 3.547 4.162 0.615 14 0 yes 0.999 0 18
1 95 ILE QG 55 no 100.0 99.6 1.146 1.150 0.005 13 3 no 0.071 0 0
1 96 ILE QG 44 no 100.0 100.0 2.899 2.899 0.000 15 0 no 0.018 0 0
1 98 TYR QB 70 no 100.0 99.9 1.557 1.558 0.001 10 2 no 0.053 0 0
1 99 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.072 0 0
1 100 GLY QA 51 no 100.0 100.0 3.146 3.148 0.001 14 5 no 0.086 0 0
1 101 ASN QB 101 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 110 HIS QB 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 111 LEU QB 8 no 100.0 99.0 1.833 1.852 0.019 25 10 no 0.172 0 0
1 111 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.034 0 0
1 112 HIS QB 16 no 100.0 99.6 1.658 1.665 0.007 23 10 no 0.118 0 0
1 114 GLN QB 52 no 100.0 100.0 0.997 0.997 0.000 13 2 no 0.049 0 0
1 114 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0
1 114 GLN QG 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 115 ARG QB 62 no 100.0 100.0 2.105 2.106 0.001 12 4 no 0.042 0 0
1 115 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 115 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 116 MET QB 12 no 100.0 100.0 3.794 3.794 0.001 23 5 no 0.046 0 0
1 116 MET QG 17 no 100.0 100.0 9.141 9.142 0.001 22 2 no 0.045 0 0
1 117 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 117 LYS QG 21 no 100.0 99.9 1.317 1.318 0.001 20 4 no 0.067 0 0
1 118 GLY QA 124 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.044 0 0
1 119 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 VAL QG 23 no 0.0 0.0 0.000 0.001 0.001 20 12 no 0.065 0 0
1 121 GLY QA 76 no 100.0 100.0 0.688 0.688 0.000 9 0 no 0.000 0 0
1 124 TYR QB 30 no 100.0 99.8 1.076 1.079 0.003 18 6 no 0.066 0 0
1 126 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 127 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 128 PRO QB 69 no 100.0 100.0 1.287 1.287 0.000 10 2 no 0.037 0 0
1 128 PRO QD 39 no 100.0 99.9 1.730 1.731 0.001 16 3 no 0.057 0 0
1 128 PRO QG 4 no 100.0 99.8 6.466 6.476 0.010 26 5 no 0.105 0 0
1 129 LYS QB 122 no 100.0 0.0 0.000 0.012 0.012 4 2 no 0.174 0 0
1 129 LYS QD 129 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.146 0 0
1 129 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 130 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PRO QD 41 no 100.0 98.4 1.534 1.559 0.025 16 4 no 0.174 0 0
1 130 PRO QG 126 no 100.0 99.9 1.680 1.682 0.002 3 0 no 0.079 0 0
1 132 ILE QG 32 no 100.0 99.6 1.213 1.218 0.005 17 0 no 0.092 0 0
1 134 GLN QE 80 no 100.0 98.3 2.481 2.525 0.043 8 0 no 0.475 0 0
1 134 GLN QG 79 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.120 0 0
1 135 LEU QB 15 no 100.0 99.9 2.946 2.950 0.004 23 8 no 0.077 0 0
1 135 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.031 0 0
1 136 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 136 PRO QD 57 no 100.0 99.6 0.579 0.581 0.002 13 5 no 0.079 0 0
1 137 ASP QB 35 no 100.0 99.9 3.530 3.533 0.003 17 5 no 0.090 0 0
1 138 GLY QA 45 no 100.0 99.7 3.457 3.469 0.012 15 6 no 0.228 0 0
1 139 GLU QB 25 no 100.0 100.0 0.997 0.997 0.000 19 1 no 0.044 0 0
1 139 GLU QG 49 no 100.0 100.0 1.043 1.043 0.000 14 3 no 0.023 0 0
1 140 ARG QB 78 no 100.0 100.0 0.734 0.734 0.000 9 3 no 0.018 0 0
1 140 ARG QG 72 no 100.0 99.9 1.275 1.277 0.002 10 3 no 0.072 0 0
1 142 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.033 0 0
1 143 TYR QB 48 no 100.0 100.0 2.841 2.841 0.000 14 2 no 0.013 0 0
1 144 ASP QB 14 no 100.0 99.7 4.168 4.181 0.012 23 7 no 0.121 0 0
1 145 LEU QB 95 no 100.0 99.9 1.453 1.455 0.001 7 0 no 0.054 0 0
1 145 LEU QD 40 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.092 0 0
stop_
save_