Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592279 | 2mrk RC | 25082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 27
_Stereo_assign_list.Total_e_low_states 0.473
_Stereo_assign_list.Total_e_high_states 142.165
_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 TRP QB 82 no 48.1 94.3 0.003 0.003 0.000 5 0 no 0.055 0 0
1 2 TYR QB 150 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.202 0 0
1 3 PHE QB 115 no 3.7 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 4 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 5 LYS QB 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 5 LYS QD 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.158 0 0
1 5 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 6 LEU QB 49 no 100.0 99.9 9.039 9.048 0.009 9 1 no 0.182 0 0
1 6 LEU QD 17 no 100.0 0.0 0.000 0.007 0.007 14 0 no 0.116 0 0
1 7 GLY QA 54 no 100.0 99.1 1.577 1.591 0.014 9 2 no 0.250 0 0
1 8 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 8 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 8 ARG QG 76 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 9 LYS QB 105 no 100.0 99.1 1.818 1.835 0.017 4 0 no 0.200 0 0
1 9 LYS QE 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0
1 9 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 10 ASP QB 75 no 0.0 0.0 0.000 0.038 0.038 6 0 no 0.271 0 0
1 12 GLU QB 33 no 100.0 99.9 3.932 3.935 0.003 11 1 no 0.103 0 0
1 12 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 13 ARG QB 74 no 100.0 100.0 6.787 6.789 0.002 6 0 no 0.097 0 0
1 13 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 29 no 100.0 100.0 2.296 2.296 0.000 12 1 no 0.037 0 0
1 14 GLN QB 25 no 100.0 99.9 2.142 2.143 0.002 13 3 no 0.095 0 0
1 14 GLN QE 10 no 100.0 99.8 4.413 4.421 0.008 18 5 no 0.143 0 0
1 14 GLN QG 30 no 100.0 100.0 1.667 1.667 0.000 12 2 no 0.051 0 0
1 15 LEU QB 14 no 96.3 100.0 0.390 0.390 0.000 15 4 no 0.040 0 0
1 15 LEU QD 21 no 0.0 0.0 0.000 0.002 0.002 14 4 no 0.074 0 0
1 16 LEU QB 63 no 100.0 99.6 0.548 0.550 0.002 8 4 no 0.084 0 0
1 16 LEU QD 2 no 100.0 99.9 16.144 16.156 0.011 30 6 no 0.120 0 0
1 17 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 21 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 21 PRO QG 114 no 100.0 99.9 1.217 1.218 0.001 3 0 no 0.088 0 0
1 22 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 22 ARG QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 23 GLY QA 53 no 100.0 99.5 1.669 1.677 0.008 9 2 no 0.161 0 0
1 25 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 48 no 100.0 99.8 2.020 2.023 0.003 9 1 no 0.141 0 0
1 26 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 27 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 47 no 100.0 99.7 1.797 1.803 0.005 9 0 no 0.153 0 0
1 28 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 78 no 100.0 99.9 0.984 0.985 0.001 6 1 no 0.085 0 0
1 29 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 29 GLU QG 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.174 0 0
1 30 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.068 0 0
1 31 GLU QG 73 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.368 0 0
1 34 LYS QD 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 34 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 35 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 57 no 100.0 99.8 1.713 1.716 0.003 8 0 no 0.175 0 0
1 38 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 39 LEU QB 41 no 100.0 100.0 0.674 0.674 0.000 10 2 no 0.051 0 0
1 39 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 40 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 52 no 100.0 99.6 1.225 1.230 0.004 9 2 no 0.150 0 0
1 42 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TRP QB 16 no 100.0 99.8 5.419 5.430 0.011 14 0 no 0.159 0 0
1 45 ASP QB 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 46 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 MET QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 48 LYS QD 56 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.192 0 0
1 48 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 49 GLY QA 46 no 100.0 99.9 1.362 1.363 0.001 9 0 no 0.067 0 0
1 50 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 HIS QB 83 no 96.3 99.2 0.571 0.575 0.004 5 1 no 0.101 0 0
1 52 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.050 0 0
1 53 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 55 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QD 90 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.219 0 0
1 56 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ILE QG 55 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 58 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 58 ARG QD 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.141 0 0
1 58 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 60 LEU QB 3 no 100.0 100.0 3.590 3.590 0.000 25 8 no 0.057 0 0
1 60 LEU QD 8 no 0.0 0.0 0.000 0.003 0.003 20 8 no 0.138 0 0
1 61 ASP QB 69 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.168 0 0
1 62 ASN QD 24 no 100.0 98.8 1.398 1.415 0.017 13 3 no 0.201 0 0
1 63 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 64 GLY QA 51 no 100.0 100.0 0.540 0.540 0.000 9 2 no 0.000 0 0
1 65 TYR QB 36 no 100.0 99.9 0.639 0.640 0.001 10 0 no 0.069 0 0
1 66 TYR QB 13 no 100.0 100.0 3.082 3.082 0.000 15 1 no 0.008 0 0
1 67 ILE QG 18 no 100.0 99.8 0.807 0.809 0.002 14 2 no 0.076 0 0
1 70 ARG QB 68 no 100.0 100.0 0.460 0.460 0.000 6 0 no 0.000 0 0
1 70 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 72 GLN QB 62 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.098 0 0
1 72 GLN QE 4 no 100.0 99.8 3.536 3.544 0.008 23 8 no 0.098 0 0
1 72 GLN QG 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 73 PHE QB 38 no 100.0 100.0 1.269 1.269 0.000 10 1 no 0.056 0 0
1 74 GLU QB 61 no 100.0 100.0 2.058 2.059 0.001 8 2 no 0.057 0 0
1 74 GLU QG 45 no 100.0 99.3 1.327 1.337 0.010 9 0 no 0.212 0 0
1 76 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 76 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.044 0 0
1 77 GLN QB 22 no 100.0 99.8 4.285 4.294 0.009 14 5 no 0.410 0 0
1 77 GLN QE 44 no 100.0 99.7 3.605 3.617 0.012 10 5 no 0.410 0 0
1 77 GLN QG 80 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.097 0 0
1 78 GLN QB 31 no 100.0 99.6 2.638 2.648 0.010 12 5 no 0.142 0 0
1 78 GLN QE 23 no 100.0 99.6 3.879 3.893 0.014 14 7 no 0.142 0 0
1 78 GLN QG 15 no 100.0 99.9 6.931 6.937 0.007 15 5 no 0.199 0 0
1 79 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.038 0 0
1 80 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.058 0 0
1 81 GLN QB 26 no 100.0 99.9 2.407 2.408 0.001 13 6 no 0.080 0 0
1 81 GLN QE 5 no 100.0 99.9 5.084 5.089 0.004 22 9 no 0.080 0 0
1 81 GLN QG 35 no 100.0 99.9 1.679 1.681 0.002 11 3 no 0.074 0 0
1 82 HIS QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 83 TYR QB 12 no 100.0 100.0 2.304 2.304 0.000 16 6 no 0.050 0 0
1 84 SER QB 126 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.246 0 0
1 85 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.076 0 0
1 85 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 86 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 ARG QD 19 no 100.0 100.0 5.034 5.036 0.002 14 3 no 0.081 0 0
1 86 ARG QG 34 no 100.0 98.6 1.544 1.567 0.023 11 3 no 0.185 0 0
1 89 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 90 LEU QB 11 no 100.0 99.7 2.399 2.405 0.007 16 4 no 0.124 0 0
1 90 LEU QD 1 no 100.0 99.9 5.278 5.284 0.006 38 6 no 0.161 0 0
1 91 CYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QB 27 no 100.0 100.0 2.534 2.535 0.001 12 0 no 0.105 0 0
1 93 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 93 ARG QG 40 no 100.0 99.4 0.864 0.869 0.005 10 2 no 0.125 0 0
1 94 LEU QB 50 no 100.0 99.4 2.163 2.176 0.012 9 2 no 0.195 0 0
1 94 LEU QD 6 no 100.0 0.0 0.000 0.003 0.003 22 10 no 0.091 0 0
1 95 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 VAL QG 42 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.161 0 0
1 97 PRO QD 39 no 100.0 96.1 0.928 0.966 0.038 10 2 no 0.327 0 0
1 98 CYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 100 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 100 LYS QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
2 1 GLU QB 119 no 96.3 2.4 0.000 0.020 0.020 2 0 no 0.515 0 1
2 2 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 2 PRO QD 60 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.122 0 0
2 3 GLN QE 84 no 100.0 100.0 0.001 0.001 0.000 5 4 no 0.125 0 0
2 3 GLN QG 81 no 33.3 74.1 0.014 0.019 0.005 6 4 no 0.157 0 0
2 6 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
2 8 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 9 ASN QD 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 10 LEU QD 116 no 44.4 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_