Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439941 | 2k7i RC | 15916 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 1.300
_Stereo_assign_list.Total_e_high_states 54.695
_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 22 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 22 MET QG 38 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.170 0 0
1 23 TYR QB 36 no 100.0 99.9 1.032 1.033 0.002 11 0 no 0.140 0 0
1 24 LYS QB 8 no 100.0 97.7 0.325 0.333 0.008 21 0 no 0.184 0 0
1 24 LYS QG 32 no 100.0 100.0 0.218 0.218 0.000 12 0 no 0.000 0 0
1 27 ILE QG 21 no 85.0 75.8 0.040 0.053 0.013 15 1 no 0.190 0 0
1 28 TYR QB 19 no 100.0 99.0 1.488 1.504 0.015 16 3 no 0.211 0 0
1 29 GLN QB 4 no 100.0 100.0 2.524 2.525 0.001 25 7 no 0.090 0 0
1 29 GLN QE 28 no 100.0 99.2 2.020 2.036 0.016 13 9 no 0.337 0 0
1 29 GLN QG 12 no 100.0 97.4 2.049 2.103 0.054 21 5 no 0.309 0 0
1 30 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLY QA 30 no 100.0 97.8 1.353 1.383 0.030 13 10 no 0.262 0 0
1 34 GLU QB 45 no 90.0 99.9 1.766 1.768 0.002 8 0 no 0.179 0 0
1 35 TYR QB 44 no 100.0 100.0 0.634 0.634 0.000 8 0 no 0.003 0 0
1 36 ARG QD 73 no 0.0 0.0 0.000 0.044 0.044 2 0 no 0.402 0 0
1 39 PHE QB 34 no 100.0 97.8 1.626 1.662 0.036 12 3 no 0.290 0 0
1 40 LYS QD 24 no 100.0 94.8 0.398 0.419 0.022 13 0 no 0.244 0 0
1 40 LYS QE 6 no 95.0 91.2 0.319 0.350 0.031 24 8 no 0.259 0 0
1 40 LYS QG 10 no 100.0 100.0 0.953 0.953 0.000 21 4 no 0.034 0 0
1 43 ASN QD 50 no 100.0 99.7 3.178 3.188 0.010 6 0 no 0.224 0 0
1 44 GLY QA 47 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.136 0 0
1 45 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 47 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QG 2 no 100.0 97.5 3.732 3.828 0.097 25 3 no 0.358 0 0
1 48 PHE QB 59 no 100.0 100.0 0.392 0.392 0.000 4 0 no 0.000 0 0
1 49 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 51 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 43 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.210 0 0
1 53 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ILE QG 26 no 100.0 100.0 2.129 2.130 0.001 13 1 no 0.086 0 0
1 63 ILE QG 40 no 100.0 100.0 0.088 0.088 0.000 9 0 no 0.000 0 0
1 65 SER QB 17 no 100.0 93.5 2.478 2.650 0.172 16 0 no 0.465 0 0
1 67 LYS QE 23 no 100.0 96.9 0.182 0.188 0.006 13 0 no 0.269 0 0
1 76 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 LEU QD 15 no 100.0 0.0 0.000 0.039 0.039 20 6 no 0.293 0 0
2 22 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 MET QG 37 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.180 0 0
2 23 TYR QB 35 no 100.0 100.0 1.060 1.060 0.000 11 0 no 0.035 0 0
2 24 LYS QB 7 no 100.0 98.5 0.347 0.352 0.005 21 0 no 0.159 0 0
2 24 LYS QG 31 no 100.0 100.0 0.218 0.218 0.000 12 0 no 0.000 0 0
2 27 ILE QG 20 no 80.0 88.0 0.063 0.071 0.009 15 1 no 0.119 0 0
2 28 TYR QB 18 no 100.0 98.5 1.502 1.524 0.022 16 3 no 0.264 0 0
2 29 GLN QB 3 no 100.0 100.0 2.573 2.574 0.001 25 7 no 0.087 0 0
2 29 GLN QE 27 no 100.0 99.6 2.236 2.246 0.010 13 9 no 0.251 0 0
2 29 GLN QG 11 no 100.0 97.8 2.141 2.189 0.048 21 5 no 0.303 0 0
2 30 ASP QB 57 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.282 0 0
2 33 GLY QA 29 no 100.0 97.8 1.357 1.387 0.030 13 10 no 0.270 0 0
2 34 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 TYR QB 42 no 100.0 100.0 0.666 0.666 0.000 8 0 no 0.014 0 0
2 36 ARG QD 68 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.429 0 0
2 39 PHE QB 33 no 100.0 97.8 1.650 1.688 0.038 12 3 no 0.288 0 0
2 40 LYS QD 22 no 100.0 95.3 0.399 0.419 0.020 13 0 no 0.220 0 0
2 40 LYS QE 5 no 95.0 85.9 0.234 0.273 0.039 24 8 no 0.265 0 0
2 40 LYS QG 9 no 100.0 100.0 0.967 0.967 0.000 21 4 no 0.065 0 0
2 43 ASN QD 67 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.345 0 0
2 44 GLY QA 46 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.192 0 0
2 45 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 MET QG 1 no 100.0 97.4 3.738 3.837 0.099 25 3 no 0.383 0 0
2 48 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 51 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 GLU QG 41 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.175 0 0
2 53 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 ILE QG 25 no 100.0 100.0 2.105 2.105 0.000 13 1 no 0.048 0 0
2 63 ILE QG 39 no 100.0 100.0 0.088 0.088 0.000 9 0 no 0.000 0 0
2 65 SER QB 16 no 100.0 93.1 2.509 2.694 0.185 16 0 no 0.424 0 0
2 67 LYS QE 13 no 100.0 92.8 0.620 0.668 0.048 20 0 no 0.363 0 0
2 76 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 77 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 78 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 78 LEU QD 14 no 100.0 0.0 0.000 0.035 0.035 20 6 no 0.287 0 0
stop_
save_