Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593132 | 2mqi RC | 17368 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.407
_Stereo_assign_list.Total_e_high_states 159.866
_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 114 no 85.0 97.3 0.996 1.023 0.028 4 0 no 0.416 0 0
1 2 TYR QB 138 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.514 0 1
1 3 PHE QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 5 LYS QB 81 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.114 0 0
1 5 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QE 80 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.191 0 0
1 5 LYS QG 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 6 LEU QB 63 no 100.0 99.9 4.432 4.434 0.002 7 0 no 0.111 0 0
1 6 LEU QD 10 no 95.0 0.0 0.000 0.014 0.014 18 6 no 0.195 0 0
1 7 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 8 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 10 ASP QB 16 no 100.0 99.9 1.185 1.186 0.001 15 4 no 0.085 0 0
1 12 GLU QB 47 no 100.0 99.4 0.464 0.467 0.003 9 0 no 0.113 0 0
1 12 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 13 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 13 ARG QG 33 no 100.0 100.0 2.255 2.256 0.001 12 2 no 0.071 0 0
1 14 GLN QB 50 no 100.0 100.0 4.823 4.824 0.001 9 2 no 0.050 0 0
1 14 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 15 LEU QB 9 no 100.0 99.9 3.948 3.952 0.004 18 5 no 0.138 0 0
1 15 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.034 0 0
1 16 LEU QB 34 no 100.0 100.0 1.129 1.129 0.000 12 4 no 0.017 0 0
1 16 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.091 0 0
1 17 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 20 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 21 PRO QB 49 no 100.0 99.9 1.944 1.945 0.001 9 2 no 0.071 0 0
1 21 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QG 117 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.062 0 0
1 22 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 22 ARG QD 115 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.071 0 0
1 23 GLY QA 36 no 100.0 100.0 1.158 1.159 0.000 11 2 no 0.035 0 0
1 25 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LEU QB 29 no 100.0 100.0 0.517 0.517 0.000 13 6 no 0.010 0 0
1 26 LEU QD 1 no 100.0 100.0 18.939 18.944 0.005 43 16 no 0.176 0 0
1 27 ILE QG 13 no 100.0 99.9 4.402 4.407 0.004 16 1 no 0.248 0 0
1 28 ARG QB 76 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.072 0 0
1 28 ARG QD 75 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.068 0 0
1 28 ARG QG 25 no 100.0 99.7 2.657 2.666 0.009 14 4 no 0.125 0 0
1 29 GLU QB 31 no 100.0 99.2 0.974 0.982 0.008 12 0 no 0.147 0 0
1 29 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.072 0 0
1 31 GLU QB 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 31 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 34 LYS QB 52 no 100.0 99.6 1.903 1.910 0.007 8 0 no 0.125 0 0
1 34 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 38 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 39 LEU QB 19 no 100.0 100.0 1.120 1.120 0.000 15 5 no 0.013 0 0
1 39 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 40 SER QB 71 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.098 0 0
1 42 ARG QB 22 no 100.0 100.0 2.104 2.104 0.000 14 1 no 0.053 0 0
1 43 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TRP QB 119 no 100.0 100.0 1.431 1.431 0.000 3 0 no 0.000 0 0
1 45 ASP QB 48 no 100.0 98.8 1.062 1.075 0.013 9 2 no 0.152 0 0
1 46 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 47 MET QB 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.212 0 0
1 47 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 48 LYS QB 55 no 100.0 100.0 1.130 1.130 0.000 8 1 no 0.062 0 0
1 48 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 48 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 49 GLY QA 65 no 100.0 99.0 1.858 1.876 0.018 7 1 no 0.343 0 0
1 50 ASP QB 70 no 100.0 99.7 0.602 0.604 0.002 6 0 no 0.100 0 0
1 51 HIS QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 52 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.141 0 0
1 53 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 53 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 53 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 55 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 56 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 57 ILE QG 43 no 100.0 100.0 0.390 0.390 0.000 10 2 no 0.000 0 0
1 58 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 58 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 58 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 59 LYS QE 123 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0
1 59 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 11 no 100.0 99.9 1.371 1.372 0.001 18 7 no 0.094 0 0
1 60 LEU QD 4 no 100.0 100.0 17.478 17.480 0.002 30 14 no 0.109 0 0
1 62 ASN QB 78 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0
1 62 ASN QD 116 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.059 0 0
1 63 GLY QA 39 no 100.0 100.0 2.116 2.116 0.000 11 8 no 0.006 0 0
1 64 GLY QA 44 no 100.0 100.0 0.375 0.375 0.000 10 3 no 0.030 0 0
1 65 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 66 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ILE QG 18 no 100.0 100.0 3.682 3.683 0.000 15 5 no 0.022 0 0
1 70 ARG QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 70 ARG QD 67 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.115 0 0
1 70 ARG QG 91 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 72 GLN QB 38 no 100.0 99.8 0.736 0.737 0.001 11 6 no 0.076 0 0
1 72 GLN QE 20 no 100.0 99.8 2.187 2.190 0.004 15 7 no 0.137 0 0
1 72 GLN QG 54 no 100.0 99.9 1.731 1.734 0.002 8 1 no 0.083 0 0
1 73 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 74 GLU QB 64 no 100.0 100.0 1.219 1.219 0.000 7 1 no 0.000 0 0
1 74 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 76 LEU QB 66 no 100.0 0.0 0.000 9.566 9.566 6 0 yes 6.968 6 6
1 76 LEU QD 21 no 0.0 0.0 0.000 0.001 0.001 14 0 no 0.072 0 0
1 77 GLN QB 27 no 100.0 83.2 2.709 3.256 0.547 13 5 yes 1.673 6 6
1 77 GLN QE 6 no 100.0 99.9 2.072 2.074 0.001 20 12 no 0.063 0 0
1 77 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QB 28 no 100.0 99.9 3.377 3.380 0.002 13 6 no 0.088 0 0
1 78 GLN QE 5 no 100.0 99.8 6.034 6.048 0.014 21 11 no 0.132 0 0
1 78 GLN QG 7 no 100.0 100.0 5.299 5.300 0.000 19 5 no 0.064 0 0
1 79 LEU QB 17 no 100.0 99.1 1.954 1.972 0.018 15 5 no 0.162 0 0
1 79 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 80 VAL QG 14 no 100.0 0.0 0.000 0.017 0.017 16 2 no 0.433 0 0
1 81 GLN QB 26 no 100.0 99.5 1.055 1.060 0.005 14 7 no 0.090 0 0
1 81 GLN QE 30 no 100.0 99.9 1.217 1.218 0.001 13 9 no 0.063 0 0
1 81 GLN QG 12 no 100.0 99.2 1.263 1.273 0.010 17 6 no 0.182 0 0
1 82 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 83 TYR QB 37 no 100.0 100.0 3.516 3.517 0.001 11 3 no 0.142 0 0
1 84 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 85 GLU QB 32 no 100.0 100.0 1.986 1.986 0.000 12 2 no 0.054 0 0
1 85 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 86 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 86 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.054 0 0
1 86 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 90 LEU QB 23 no 100.0 100.0 1.562 1.562 0.000 14 4 no 0.020 0 0
1 90 LEU QD 2 no 100.0 100.0 10.116 10.117 0.002 35 5 no 0.076 0 0
1 91 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 92 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 62 no 100.0 99.7 0.784 0.786 0.002 7 0 no 0.170 0 0
1 94 LEU QB 42 no 100.0 100.0 2.360 2.361 0.001 10 2 no 0.119 0 0
1 94 LEU QD 3 no 100.0 100.0 11.837 11.839 0.002 33 10 no 0.069 0 0
1 95 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 96 VAL QG 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 97 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 97 PRO QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 HIS QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.162 0 0
1 100 LYS QB 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 100 LYS QG 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
stop_
save_