Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541549 | 2lp0 RC | 17407 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lp0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.978
_Stereo_assign_list.Total_e_high_states 12.587
_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 ARG QB 68 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 8 TYR QB 41 no 100.0 76.1 0.128 0.168 0.040 4 0 no 0.291 0 0
1 11 TYR QB 56 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.100 0 0
1 12 GLN QB 7 no 100.0 99.7 0.009 0.009 0.000 6 0 no 0.257 0 0
1 14 LEU QB 67 no 100.0 100.0 0.560 0.560 0.000 2 0 no 0.012 0 0
1 15 GLU QB 55 no 100.0 100.0 0.053 0.053 0.000 3 0 no 0.000 0 0
1 16 LEU QB 40 no 100.0 99.7 0.204 0.205 0.001 4 0 no 0.041 0 0
1 16 LEU QD 4 no 40.0 99.8 0.384 0.385 0.001 10 5 no 0.080 0 0
1 17 GLU QB 39 no 100.0 0.7 0.000 0.054 0.054 4 0 no 0.321 0 0
1 17 GLU QG 38 no 50.0 67.2 0.015 0.022 0.007 4 0 no 0.133 0 0
1 19 GLU QB 72 no 30.0 96.1 0.078 0.082 0.003 1 1 no 0.154 0 0
1 20 PHE QB 54 no 70.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 20 PHE QD 53 no 90.0 98.0 0.587 0.599 0.012 3 0 no 0.180 0 0
1 20 PHE QE 71 no 60.0 17.3 0.093 0.539 0.446 1 0 yes 2.009 1 2
1 21 LEU QB 52 no 100.0 97.5 0.145 0.149 0.004 3 0 no 0.100 0 0
1 22 PHE QB 37 no 100.0 94.0 0.015 0.015 0.001 4 0 no 0.154 0 0
1 23 ASN QD 16 no 60.0 99.4 0.723 0.728 0.005 5 3 no 0.154 0 0
1 24 MET QB 36 no 90.0 69.9 0.042 0.061 0.018 4 0 no 0.269 0 0
1 24 MET QG 51 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.100 0 0
1 25 TYR QB 35 no 70.0 31.5 0.042 0.133 0.091 4 0 no 0.357 0 0
1 26 LEU QB 14 no 100.0 87.6 0.242 0.276 0.034 5 0 no 0.221 0 0
1 26 LEU QD 2 no 40.0 99.9 0.032 0.032 0.000 15 6 no 0.016 0 0
1 28 ARG QB 34 no 100.0 91.5 0.017 0.018 0.002 4 0 no 0.070 0 0
1 28 ARG QG 70 no 20.0 95.7 0.001 0.001 0.000 1 0 no 0.023 0 0
1 29 ASP QB 33 no 100.0 96.7 0.088 0.091 0.003 4 0 no 0.073 0 0
1 30 ARG QB 15 no 70.0 98.9 0.045 0.045 0.000 5 1 no 0.069 0 0
1 31 ARG QB 42 no 100.0 100.0 0.076 0.076 0.000 4 1 no 0.016 0 0
1 31 ARG QG 66 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 50 no 90.0 79.1 0.004 0.006 0.001 3 0 no 0.115 0 0
1 34 VAL QG 3 no 100.0 97.1 0.225 0.232 0.007 11 4 no 0.107 0 0
1 36 ARG QB 32 no 100.0 77.2 0.086 0.111 0.025 4 0 no 0.168 0 0
1 36 ARG QD 65 no 40.0 99.3 0.032 0.032 0.000 2 0 no 0.036 0 0
1 37 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 38 LEU QB 49 no 90.0 98.3 0.358 0.364 0.006 3 0 no 0.098 0 0
1 38 LEU QD 1 no 20.0 96.2 0.002 0.002 0.000 16 4 no 0.023 0 0
1 39 ASN QB 13 no 100.0 89.0 0.159 0.179 0.020 5 0 no 0.224 0 0
1 40 LEU QB 31 no 100.0 99.4 2.058 2.071 0.013 4 0 no 0.178 0 0
1 40 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 42 GLU QG 30 no 100.0 99.8 0.764 0.766 0.002 4 0 no 0.132 0 0
1 44 GLN QG 48 no 90.0 26.0 0.002 0.007 0.005 3 0 no 0.177 0 0
1 46 LYS QB 47 no 60.0 52.7 0.017 0.033 0.016 3 0 no 0.268 0 0
1 46 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 47 ILE QG 63 no 10.0 97.0 0.020 0.021 0.001 2 0 no 0.055 0 0
1 48 TRP QB 46 no 90.0 100.0 0.032 0.032 0.000 3 0 no 0.000 0 0
1 49 PHE QB 29 no 10.0 3.4 0.001 0.043 0.042 4 0 no 0.256 0 0
1 49 PHE QD 69 yes 100.0 100.0 1.420 1.420 0.000 1 0 no 0.000 0 0
1 50 GLN QB 28 no 100.0 53.3 0.008 0.015 0.007 4 0 no 0.198 0 0
1 50 GLN QG 62 no 100.0 96.2 0.217 0.225 0.009 2 0 no 0.216 0 0
1 51 ASN QB 12 no 30.0 55.9 0.018 0.033 0.014 5 0 no 0.221 0 0
1 51 ASN QD 11 no 70.0 97.4 0.046 0.048 0.001 5 0 no 0.086 0 0
1 52 ARG QB 27 no 70.0 87.8 0.010 0.011 0.001 4 0 no 0.275 0 0
1 54 MET QG 6 no 70.0 84.1 0.119 0.142 0.023 6 0 no 0.258 0 0
1 56 MET QB 10 no 100.0 56.9 0.010 0.017 0.007 5 0 no 0.175 0 0
1 56 MET QG 45 no 100.0 95.0 0.282 0.297 0.015 3 0 no 0.165 0 0
1 57 LYS QG 26 no 40.0 100.0 0.045 0.045 0.000 4 0 no 0.006 0 0
1 58 LYS QG 44 no 10.0 87.7 0.027 0.030 0.004 3 0 no 0.137 0 0
1 60 ASN QB 43 no 80.0 97.9 1.288 1.316 0.027 3 0 no 0.177 0 0
2 1 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 GLN QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
2 3 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 SER QB 22 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.155 0 0
2 7 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 GLU QB 9 no 100.0 99.9 0.764 0.765 0.000 5 0 no 0.067 0 0
2 12 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
2 13 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
2 15 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
2 17 GLU QB 18 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.188 0 0
2 19 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
2 20 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
stop_
save_