Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434658 | 2jx9 RC | 15553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jx9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 25
_Stereo_assign_list.Total_e_low_states 0.513
_Stereo_assign_list.Total_e_high_states 162.982
_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 7 MET QB 121 no 96.0 100.0 0.912 0.913 0.000 1 0 no 0.080 0 0
1 7 MET QG 96 no 44.0 89.6 0.053 0.059 0.006 9 0 no 0.192 0 0
1 8 ARG QB 105 no 100.0 100.0 0.013 0.013 0.000 7 0 no 0.000 0 0
1 9 ARG QB 107 no 100.0 94.4 0.086 0.091 0.005 7 2 no 0.168 0 0
1 9 ARG QG 60 no 100.0 100.0 0.384 0.385 0.000 16 6 no 0.033 0 0
1 10 GLU QB 68 no 100.0 100.0 1.611 1.611 0.000 15 6 no 0.031 0 0
1 10 GLU QG 26 no 16.0 2.2 0.000 0.020 0.019 22 5 no 0.243 0 0
1 11 LEU QD 6 no 100.0 98.6 1.062 1.077 0.015 47 11 no 0.218 0 0
1 13 CYS QB 81 no 100.0 99.8 1.337 1.341 0.003 12 0 no 0.076 0 0
1 14 GLU QG 41 no 100.0 98.4 0.501 0.510 0.008 19 3 no 0.189 0 0
1 15 GLY QA 117 no 100.0 99.9 0.103 0.103 0.000 5 2 no 0.038 0 0
1 16 TYR QB 73 no 100.0 100.0 0.868 0.868 0.000 14 5 no 0.000 0 0
1 17 PRO QB 67 no 100.0 99.7 1.654 1.658 0.004 15 6 no 0.150 0 0
1 17 PRO QD 50 no 68.0 100.0 0.021 0.021 0.000 18 9 no 0.000 0 0
1 17 PRO QG 69 no 100.0 95.0 0.163 0.171 0.009 15 7 no 0.197 0 0
1 18 ILE QG 44 no 100.0 99.8 1.145 1.146 0.002 19 8 no 0.112 0 0
1 19 GLU QB 110 no 100.0 100.0 0.538 0.538 0.000 6 2 no 0.000 0 0
1 19 GLU QG 61 no 100.0 99.1 0.539 0.544 0.005 16 7 no 0.168 0 0
1 20 LEU QB 37 no 100.0 99.9 0.400 0.400 0.000 20 6 no 0.092 0 0
1 20 LEU QD 2 no 100.0 99.4 1.464 1.472 0.009 66 26 no 0.164 0 0
1 21 ARG QD 114 no 96.0 98.7 0.167 0.170 0.002 5 1 no 0.118 0 0
1 22 CYS QB 58 no 100.0 99.6 0.534 0.536 0.002 16 5 no 0.071 0 0
1 23 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 23 PRO QD 55 no 92.0 50.6 0.003 0.006 0.003 17 10 no 0.161 0 0
1 23 PRO QG 108 no 100.0 98.5 0.284 0.289 0.004 6 1 no 0.232 0 0
1 24 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 25 SER QB 106 no 96.0 98.8 0.859 0.869 0.010 7 2 no 0.166 0 0
1 26 ASP QB 59 no 100.0 99.7 1.794 1.800 0.006 16 6 no 0.097 0 0
1 27 VAL QG 7 no 100.0 100.0 7.739 7.739 0.000 43 10 no 0.016 0 0
1 28 ILE QG 57 no 100.0 95.4 0.471 0.494 0.023 16 5 no 0.204 0 0
1 29 MET QB 85 no 100.0 98.9 0.135 0.137 0.001 11 1 no 0.072 0 0
1 30 VAL QG 1 no 100.0 100.0 12.774 12.776 0.002 66 24 no 0.120 0 0
1 31 GLU QB 94 no 44.0 77.5 0.001 0.001 0.000 10 5 no 0.088 0 0
1 32 ASN QD 62 no 100.0 99.9 3.378 3.381 0.003 16 10 no 0.124 0 0
1 34 ASN QB 31 no 100.0 99.1 0.617 0.623 0.006 21 8 no 0.242 0 0
1 34 ASN QD 11 no 100.0 96.0 0.347 0.361 0.014 28 10 no 0.194 0 0
1 35 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 20 9 no 0.000 0 0
1 36 GLY QA 46 no 76.0 79.0 0.024 0.031 0.006 19 9 no 0.152 0 0
1 37 ARG QB 42 no 100.0 100.0 0.634 0.634 0.000 19 6 no 0.000 0 0
1 37 ARG QD 17 no 72.0 93.7 0.055 0.059 0.004 25 5 no 0.154 0 0
1 37 ARG QG 36 no 100.0 99.6 1.682 1.688 0.006 20 4 no 0.208 0 0
1 39 ASP QB 24 no 84.0 92.7 0.017 0.019 0.001 23 10 no 0.114 0 0
1 40 ASP QB 74 no 100.0 99.7 0.331 0.332 0.001 14 8 no 0.139 0 0
1 41 LYS QG 90 no 80.0 66.5 0.023 0.035 0.012 10 0 no 0.194 0 0
1 42 ILE QG 38 no 96.0 98.1 1.150 1.172 0.022 20 8 no 0.240 0 0
1 47 PRO QB 115 no 100.0 100.0 0.878 0.878 0.000 5 2 no 0.057 0 0
1 47 PRO QD 83 no 100.0 99.9 0.647 0.648 0.001 12 2 no 0.057 0 0
1 49 GLN QB 20 no 100.0 99.9 1.704 1.706 0.002 25 10 no 0.134 0 0
1 49 GLN QE 48 no 100.0 99.5 0.505 0.507 0.003 19 10 no 0.132 0 0
1 49 GLN QG 25 no 100.0 99.4 0.956 0.962 0.006 22 4 no 0.127 0 0
1 50 MET QB 93 no 100.0 98.9 0.030 0.030 0.000 10 4 no 0.074 0 0
1 50 MET QG 63 no 64.0 89.7 0.129 0.144 0.015 15 2 no 0.185 0 0
1 51 GLU QG 88 no 100.0 99.8 0.564 0.565 0.001 11 5 no 0.090 0 0
1 52 ASN QB 77 no 36.0 100.0 0.019 0.019 0.000 13 4 no 0.000 0 0
1 52 ASN QD 19 no 76.0 97.5 0.100 0.102 0.003 25 9 no 0.130 0 0
1 53 VAL QG 9 no 100.0 100.0 13.824 13.824 0.001 34 12 no 0.060 0 0
1 54 GLN QB 97 no 100.0 99.8 0.587 0.589 0.001 9 2 no 0.134 0 0
1 54 GLN QE 99 no 8.0 100.0 0.025 0.025 0.000 9 5 no 0.000 0 0
1 55 CYS QB 40 no 100.0 96.0 0.125 0.130 0.005 20 10 no 0.146 0 0
1 56 TYR QB 78 no 100.0 100.0 0.293 0.293 0.000 13 5 no 0.000 0 0
1 57 LEU QB 16 no 100.0 99.7 3.824 3.836 0.012 26 15 no 0.198 0 0
1 57 LEU QD 3 no 100.0 100.0 4.189 4.190 0.002 62 28 no 0.120 0 0
1 58 PRO QB 100 no 100.0 100.0 0.000 0.000 0.000 9 6 no 0.014 0 0
1 58 PRO QD 35 no 100.0 100.0 0.178 0.178 0.000 21 11 no 0.000 0 0
1 58 PRO QG 103 no 80.0 73.2 0.017 0.024 0.006 8 3 no 0.194 0 0
1 59 ASP QB 33 no 100.0 100.0 1.304 1.304 0.000 21 9 no 0.012 0 0
1 61 PHE QB 52 no 100.0 100.0 1.209 1.209 0.000 17 1 no 0.000 0 0
1 62 LYS QB 91 no 100.0 99.8 2.960 2.967 0.006 10 2 no 0.255 0 0
1 62 LYS QG 82 no 20.0 59.9 0.002 0.003 0.001 12 2 no 0.096 0 0
1 63 ILE QG 84 no 100.0 100.0 0.859 0.859 0.000 12 5 no 0.023 0 0
1 64 MET QB 45 no 100.0 90.5 0.056 0.062 0.006 19 9 no 0.108 0 0
1 64 MET QG 21 no 92.0 80.5 0.006 0.007 0.001 25 14 no 0.145 0 0
1 65 SER QB 87 no 100.0 97.0 0.458 0.472 0.014 11 4 no 0.148 0 0
1 66 GLN QB 86 no 4.0 0.9 0.000 0.006 0.006 11 2 no 0.099 0 0
1 66 GLN QE 95 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.096 0 0
1 66 GLN QG 70 no 60.0 99.8 0.034 0.034 0.000 15 8 no 0.043 0 0
1 67 ARG QD 76 no 16.0 98.0 0.004 0.004 0.000 13 4 no 0.043 0 0
1 67 ARG QG 119 no 96.0 93.2 0.090 0.096 0.007 3 1 no 0.257 0 0
1 69 ASN QB 65 no 100.0 98.6 0.592 0.600 0.008 15 5 no 0.107 0 0
1 69 ASN QD 30 no 36.0 77.7 0.008 0.010 0.002 22 12 no 0.148 0 0
1 70 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 ARG QB 75 no 100.0 99.4 2.870 2.886 0.017 13 3 no 0.204 0 0
1 71 ARG QG 89 no 100.0 98.8 1.810 1.833 0.023 10 0 no 0.268 0 0
1 73 GLN QB 66 no 100.0 98.8 0.145 0.147 0.002 15 6 no 0.101 0 0
1 73 GLN QE 64 no 100.0 99.9 1.087 1.088 0.001 15 5 no 0.074 0 0
1 75 VAL QG 22 no 100.0 100.0 15.010 15.010 0.000 24 12 no 0.041 0 0
1 76 VAL QG 15 no 100.0 99.8 5.610 5.622 0.012 26 9 no 0.257 0 0
1 77 VAL QG 8 no 100.0 100.0 6.532 6.534 0.002 37 16 no 0.130 0 0
1 79 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 80 SER QB 56 no 100.0 99.3 0.436 0.439 0.003 16 5 no 0.093 0 0
1 83 PHE QB 29 no 100.0 99.7 6.212 6.231 0.019 22 11 no 0.207 0 0
1 84 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.057 0 0
1 84 PRO QD 23 no 84.0 100.0 0.014 0.014 0.000 23 10 no 0.000 0 0
1 84 PRO QG 112 no 100.0 98.3 0.984 1.001 0.017 6 4 no 0.207 0 0
1 85 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 86 PRO QD 43 no 100.0 100.0 0.138 0.138 0.000 19 8 no 0.000 0 0
1 86 PRO QG 80 no 100.0 99.3 0.934 0.940 0.006 13 6 no 0.194 0 0
1 87 CYS QB 72 no 100.0 100.0 0.956 0.957 0.000 15 11 no 0.094 0 0
1 88 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 PRO QD 98 no 100.0 99.3 0.070 0.071 0.000 9 5 no 0.094 0 0
1 88 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 TYR QB 27 no 88.0 99.5 0.184 0.185 0.001 22 8 no 0.095 0 0
1 92 LYS QB 47 no 100.0 90.7 0.164 0.180 0.017 19 10 no 0.187 0 0
1 92 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 92 LYS QE 34 no 84.0 98.5 0.479 0.486 0.007 21 11 no 0.188 0 0
1 92 LYS QG 28 no 100.0 99.9 1.942 1.944 0.002 22 10 no 0.133 0 0
1 93 TYR QB 10 no 100.0 100.0 2.751 2.752 0.001 28 7 no 0.120 0 0
1 94 LEU QB 14 no 100.0 95.5 0.485 0.508 0.023 26 6 no 0.224 0 0
1 94 LEU QD 5 no 100.0 100.0 3.452 3.452 0.000 54 15 no 0.000 0 0
1 95 GLU QB 32 no 100.0 99.2 2.338 2.357 0.019 21 9 no 0.242 0 0
1 96 VAL QG 4 no 100.0 100.0 18.432 18.436 0.004 60 22 no 0.201 0 0
1 97 GLN QB 49 no 100.0 100.0 4.469 4.469 0.000 18 5 no 0.036 0 0
1 97 GLN QE 71 no 100.0 98.3 0.329 0.335 0.006 15 9 no 0.165 0 0
1 97 GLN QG 13 no 68.0 96.7 0.072 0.074 0.002 27 12 no 0.124 0 0
1 98 TYR QB 12 no 100.0 100.0 0.080 0.080 0.000 27 8 no 0.000 0 0
1 100 CYS QB 102 no 100.0 100.0 0.320 0.320 0.000 8 2 no 0.000 0 0
1 101 VAL QG 18 no 100.0 100.0 2.100 2.100 0.000 25 6 no 0.087 0 0
1 102 PRO QB 111 no 100.0 100.0 0.004 0.004 0.000 6 3 no 0.143 0 0
1 102 PRO QD 54 no 92.0 95.8 0.009 0.009 0.000 17 8 no 0.060 0 0
1 103 TYR QB 53 no 24.0 92.8 0.003 0.003 0.000 17 5 no 0.078 0 0
stop_
save_