Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482669 | 1rqu RC | 4429 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rqu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 1
_Stereo_assign_list.Total_e_low_states 0.287
_Stereo_assign_list.Total_e_high_states 39.727
_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 2 ILE QG 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.041 0 0
1 4 LYS QB 44 no 100.0 98.5 1.529 1.553 0.024 5 0 no 0.113 0 0
1 5 ASP QB 76 no 100.0 98.2 0.663 0.675 0.012 4 0 no 0.112 0 0
1 6 GLN QE 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ILE QG 120 no 100.0 100.0 0.129 0.129 0.000 2 0 no 0.000 0 0
1 9 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 14 MET QB 43 no 100.0 100.0 1.953 1.953 0.000 5 0 no 0.022 0 0
1 14 MET QG 87 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 15 SER QB 42 no 100.0 95.8 0.203 0.212 0.009 5 0 no 0.088 0 0
1 16 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 17 MET QB 118 no 100.0 98.6 0.531 0.539 0.008 2 0 no 0.087 0 0
1 17 MET QG 117 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0
1 18 ASP QB 30 no 100.0 100.0 0.239 0.239 0.000 6 0 no 0.000 0 0
1 19 VAL QG 18 no 100.0 100.0 0.427 0.427 0.000 7 0 no 0.000 0 0
1 20 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QB 75 no 100.0 97.8 0.370 0.379 0.008 4 0 no 0.092 0 0
1 22 LEU QB 86 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.089 0 0
1 22 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 74 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.088 0 0
1 26 MET QB 114 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0
1 26 MET QG 17 no 100.0 98.8 3.173 3.211 0.038 7 0 no 0.116 0 0
1 27 GLU QB 73 no 100.0 98.8 0.190 0.193 0.002 4 0 no 0.039 0 0
1 27 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 85 no 100.0 100.0 1.107 1.107 0.000 3 0 no 0.000 0 0
1 28 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 10 no 100.0 100.0 0.025 0.025 0.000 8 0 no 0.000 0 0
1 29 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 72 no 100.0 100.0 0.249 0.249 0.000 4 0 no 0.000 0 0
1 49 GLU QB 84 no 100.0 100.0 0.431 0.431 0.000 3 0 no 0.000 0 0
1 50 GLU QB 71 no 100.0 100.0 0.218 0.218 0.000 4 0 no 0.007 0 0
1 51 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 28 no 100.0 100.0 1.018 1.018 0.000 6 0 no 0.000 0 0
1 56 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 58 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 41 no 100.0 99.6 0.217 0.218 0.001 5 0 no 0.028 0 0
1 59 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 27 no 100.0 99.9 0.056 0.056 0.000 6 0 no 0.006 0 0
1 64 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 LYS QB 68 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.108 0 0
1 65 LYS QG 26 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 66 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 68 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 LYS QG 67 no 100.0 100.0 0.566 0.566 0.000 4 0 no 0.000 0 0
1 72 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 82 no 100.0 100.0 0.056 0.056 0.000 3 0 no 0.000 0 0
1 78 LEU QB 16 no 100.0 99.8 3.189 3.195 0.007 7 0 no 0.083 0 0
1 78 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 GLY QA 81 no 100.0 89.8 0.044 0.049 0.005 3 0 no 0.070 0 0
1 80 LEU QB 65 no 100.0 98.4 0.545 0.554 0.009 4 0 no 0.094 0 0
1 81 LYS QB 64 no 100.0 100.0 0.581 0.581 0.000 4 0 no 0.000 0 0
1 81 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QB 38 no 100.0 100.0 0.525 0.525 0.000 5 0 no 0.000 0 0
1 82 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QB 37 no 100.0 100.0 0.825 0.825 0.000 5 0 no 0.000 0 0
1 84 LYS QD 106 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
1 85 ASP QB 62 no 100.0 100.0 0.418 0.418 0.000 4 0 no 0.000 0 0
1 86 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 GLU QB 36 no 100.0 100.0 1.265 1.265 0.000 5 0 no 0.005 0 0
1 88 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 35 no 100.0 100.0 0.029 0.029 0.000 5 0 no 0.000 0 0
1 94 LEU QD 7 no 100.0 100.0 0.022 0.022 0.000 8 0 no 0.000 0 0
1 95 LYS QB 24 no 100.0 92.6 0.100 0.108 0.008 6 0 no 0.090 0 0
1 96 GLU QB 61 no 100.0 99.9 1.567 1.568 0.001 4 0 no 0.030 0 0
1 96 GLU QG 80 no 100.0 99.3 0.471 0.474 0.003 3 0 no 0.059 0 0
1 97 GLY QA 60 no 100.0 100.0 0.040 0.040 0.000 4 0 no 0.000 0 0
1 98 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 SER QB 23 no 100.0 100.0 1.718 1.718 0.000 6 0 no 0.000 0 0
1 100 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 ASP QB 59 no 100.0 99.7 0.616 0.618 0.002 4 0 no 0.040 0 0
1 102 ASP QB 15 no 100.0 99.5 1.060 1.066 0.006 7 0 no 0.076 0 0
1 104 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 58 no 100.0 100.0 1.057 1.057 0.000 4 0 no 0.000 0 0
1 106 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 107 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 14 no 100.0 99.9 0.289 0.290 0.000 7 0 no 0.019 0 0
1 110 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 GLU QB 56 no 100.0 100.0 0.359 0.359 0.000 4 0 no 0.000 0 0
1 111 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QB 54 no 100.0 100.0 0.712 0.712 0.000 4 0 no 0.000 0 0
1 112 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 124 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 116 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QB 51 no 100.0 96.8 0.059 0.061 0.002 4 0 no 0.045 0 0
1 118 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ILE QG 98 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.076 0 0
2 4 LYS QB 33 no 100.0 98.5 1.671 1.696 0.026 5 0 no 0.118 0 0
2 5 ASP QB 49 no 100.0 98.2 0.662 0.674 0.012 4 0 no 0.111 0 0
2 6 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 ILE QG 97 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.066 0 0
2 9 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 14 MET QB 32 no 100.0 99.9 2.274 2.276 0.003 5 0 no 0.051 0 0
2 14 MET QG 79 no 100.0 100.0 0.255 0.255 0.000 3 0 no 0.000 0 0
2 15 SER QB 31 no 100.0 93.4 0.139 0.149 0.010 5 0 no 0.086 0 0
2 16 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 17 MET QB 95 no 100.0 98.4 0.503 0.511 0.008 2 0 no 0.090 0 0
2 17 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 ASP QB 21 no 100.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
2 19 VAL QG 12 no 100.0 100.0 0.019 0.019 0.000 7 0 no 0.000 0 0
2 20 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 GLU QB 48 no 100.0 97.9 0.398 0.406 0.008 4 0 no 0.091 0 0
2 22 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 22 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ILE QG 92 no 100.0 98.4 0.014 0.015 0.000 2 0 no 0.121 0 0
2 24 SER QB 47 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.084 0 0
2 26 MET QB 91 no 100.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
2 26 MET QG 11 no 100.0 98.5 2.784 2.825 0.042 7 0 no 0.120 0 0
2 27 GLU QB 46 no 100.0 96.0 0.229 0.239 0.010 4 0 no 0.089 0 0
2 27 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 GLU QB 77 no 100.0 100.0 0.747 0.747 0.000 3 0 no 0.000 0 0
2 28 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LYS QB 5 no 100.0 100.0 0.024 0.024 0.000 8 0 no 0.000 0 0
2 29 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 PHE QB 45 no 100.0 99.9 0.300 0.301 0.000 4 0 no 0.014 0 0
stop_
save_