Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438076 | 2k48 RC | 15790 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k48
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 20
_Stereo_assign_list.Total_e_low_states 2.322
_Stereo_assign_list.Total_e_high_states 222.839
_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 9 LYS QB 47 no 100.0 100.0 0.096 0.096 0.000 3 0 no 0.000 0 0
1 10 PRO QB 66 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.157 0 0
1 10 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 11 ILE QG 64 no 25.0 74.2 0.005 0.007 0.002 2 0 no 0.076 0 0
1 12 PRO QB 77 no 40.0 24.8 0.002 0.010 0.007 1 0 no 0.134 0 0
1 12 PRO QD 37 no 35.0 95.5 0.016 0.017 0.001 4 0 no 0.072 0 0
1 12 PRO QG 63 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.110 0 0
1 34 MET QB 46 no 100.0 100.0 0.043 0.043 0.000 3 0 no 0.219 0 0
1 37 LEU QB 62 no 100.0 0.0 0.000 0.053 0.053 2 0 no 0.238 0 0
1 37 LEU QD 3 no 100.0 97.2 4.966 5.111 0.145 36 6 no 0.225 0 0
1 38 GLN QB 61 no 100.0 99.5 0.733 0.737 0.003 2 0 no 0.069 0 0
1 40 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 LEU QD 11 no 100.0 99.1 12.133 12.247 0.114 22 2 no 0.256 0 0
1 41 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 36 no 100.0 93.4 0.060 0.064 0.004 4 0 no 0.257 0 0
1 43 ASN QB 28 no 100.0 80.7 0.244 0.303 0.058 6 0 no 0.258 0 0
1 47 HIS QB 25 no 100.0 83.2 0.331 0.398 0.067 7 2 no 0.227 0 0
1 48 GLU QB 59 no 100.0 100.0 0.110 0.110 0.000 2 0 no 0.000 0 0
1 48 GLU QG 27 no 100.0 97.2 0.489 0.503 0.014 6 0 no 0.113 0 0
1 49 GLN QB 35 no 100.0 90.7 0.761 0.840 0.079 4 0 no 0.274 0 0
1 50 GLN QG 45 no 45.0 29.9 0.010 0.034 0.024 3 0 no 0.197 0 0
1 51 LEU QB 44 no 100.0 95.8 1.096 1.144 0.048 3 0 no 0.187 0 0
1 51 LEU QD 5 no 100.0 99.6 21.297 21.376 0.080 32 5 no 0.186 0 0
1 52 VAL QG 8 no 100.0 99.5 20.421 20.526 0.104 25 0 no 0.283 0 0
1 55 ARG QB 58 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.278 0 0
1 55 ARG QD 43 no 100.0 99.5 1.017 1.022 0.005 3 0 no 0.153 0 0
1 56 GLN QB 57 no 100.0 98.0 0.865 0.882 0.018 2 0 no 0.167 0 0
1 56 GLN QG 30 no 100.0 99.3 4.144 4.171 0.027 5 0 no 0.167 0 0
1 57 LYS QB 56 no 40.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 57 LYS QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.087 0 0
1 58 LEU QB 50 no 100.0 94.2 0.330 0.350 0.020 3 2 no 0.192 0 0
1 58 LEU QD 16 no 100.0 97.9 2.722 2.779 0.058 15 0 no 0.191 0 0
1 59 LYS QG 34 no 25.0 99.7 1.214 1.218 0.003 4 0 no 0.080 0 0
1 60 ASP QB 42 no 100.0 97.9 0.539 0.551 0.012 3 0 no 0.195 0 0
1 65 VAL QG 4 no 100.0 99.8 31.543 31.598 0.055 34 11 no 0.144 0 0
1 66 GLU QG 33 no 100.0 98.6 1.620 1.643 0.023 5 4 no 0.132 0 0
1 67 VAL QG 6 no 100.0 97.7 4.342 4.442 0.101 30 6 no 0.162 0 0
1 68 ASP QB 22 no 100.0 99.1 0.579 0.584 0.005 7 0 no 0.098 0 0
1 69 PRO QB 21 no 100.0 98.7 1.250 1.266 0.016 8 2 no 0.147 0 0
1 69 PRO QD 18 no 100.0 99.2 2.720 2.741 0.021 11 5 no 0.122 0 0
1 69 PRO QG 31 no 100.0 96.9 0.983 1.014 0.031 5 2 no 0.151 0 0
1 70 ASP QB 17 no 100.0 84.2 0.190 0.225 0.036 11 2 no 0.149 0 0
1 72 VAL QG 13 no 100.0 98.5 11.195 11.360 0.165 18 4 no 0.230 0 0
1 73 ASN QB 29 no 100.0 99.8 0.142 0.142 0.000 6 2 no 0.042 0 0
1 74 LYS QG 20 no 100.0 99.8 3.231 3.238 0.007 9 4 no 0.098 0 0
1 75 SER QB 75 no 90.0 87.7 0.052 0.059 0.007 1 0 no 0.262 0 0
1 77 LEU QD 10 no 100.0 99.4 21.287 21.410 0.123 23 5 no 0.214 0 0
1 79 ASN QB 23 no 100.0 94.6 2.308 2.440 0.132 7 1 no 0.242 0 0
1 80 ARG QB 74 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.120 0 0
1 80 ARG QD 24 no 100.0 98.7 0.765 0.776 0.010 7 2 no 0.122 0 0
1 80 ARG QG 32 no 100.0 100.0 0.020 0.020 0.000 5 4 no 0.192 0 0
1 81 ARG QD 73 no 100.0 95.0 0.346 0.364 0.018 1 0 no 0.179 0 0
1 84 VAL QG 12 no 100.0 99.3 2.368 2.385 0.017 22 4 no 0.113 0 0
1 87 LEU QB 49 no 100.0 100.0 0.008 0.008 0.000 3 2 no 0.092 0 0
1 87 LEU QD 7 no 100.0 98.2 5.906 6.011 0.105 27 3 no 0.186 0 0
1 88 GLU QB 39 no 100.0 99.1 5.034 5.082 0.048 4 1 no 0.177 0 0
1 88 GLU QG 38 no 100.0 99.9 0.416 0.417 0.000 4 1 no 0.042 0 0
1 90 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LYS QG 19 no 100.0 99.7 4.221 4.233 0.012 10 4 no 0.105 0 0
1 91 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 91 LEU QD 2 no 100.0 98.8 9.942 10.061 0.119 48 4 no 0.279 0 0
1 93 GLU QB 40 no 100.0 96.5 0.423 0.438 0.015 4 2 no 0.159 0 0
1 94 LEU QD 1 no 100.0 99.7 22.887 22.965 0.078 54 16 no 0.159 0 0
1 95 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 ARG QD 70 no 50.0 100.0 0.129 0.129 0.000 1 0 no 0.015 0 0
1 98 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 LEU QD 15 no 100.0 99.2 5.099 5.138 0.039 16 6 no 0.183 0 0
1 100 ASP QB 54 no 100.0 100.0 0.139 0.139 0.000 2 0 no 0.000 0 0
1 101 LEU QB 41 no 100.0 98.4 0.099 0.101 0.002 4 4 no 0.048 0 0
1 101 LEU QD 14 no 100.0 96.6 1.547 1.601 0.054 17 0 no 0.224 0 0
1 102 VAL QG 9 no 100.0 96.3 2.712 2.816 0.104 24 4 no 0.231 0 0
1 105 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 GLN QG 67 no 95.0 100.0 1.540 1.540 0.000 1 0 no 0.022 0 0
1 106 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 106 LYS QG 52 no 15.0 80.1 0.011 0.014 0.003 2 0 no 0.167 0 0
1 107 LEU QB 51 no 100.0 99.7 1.102 1.105 0.003 2 0 no 0.078 0 0
1 107 LEU QD 26 no 100.0 99.7 0.627 0.629 0.002 6 0 no 0.058 0 0
stop_
save_