Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429411 | 2jgx RC | 7421 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jgx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 40.2
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.104
_Stereo_assign_list.Total_e_high_states 130.660
_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 1 LEU QB 43 no 40.0 11.6 0.029 0.250 0.221 15 9 no 0.717 0 4
1 1 LEU QD 78 no 85.0 88.9 0.012 0.014 0.002 5 4 no 0.137 0 0
1 2 ARG QG 49 yes 75.0 26.2 0.181 0.691 0.510 14 4 yes 1.684 2 7
1 3 LYS QB 65 no 75.0 69.5 0.210 0.302 0.092 10 4 no 0.451 0 0
1 4 CYS QB 76 no 45.0 78.1 0.192 0.245 0.054 6 2 no 0.636 0 1
1 6 PHE QB 32 yes 100.0 99.8 0.400 0.400 0.001 17 2 no 0.062 0 0
1 7 PRO QB 74 no 100.0 88.7 0.000 0.000 0.000 7 5 no 0.042 0 0
1 7 PRO QD 12 yes 100.0 99.9 0.150 0.150 0.000 23 13 no 0.040 0 0
1 7 PRO QG 56 yes 100.0 84.7 1.231 1.453 0.222 14 9 no 0.048 0 0
1 8 TYR QB 73 yes 95.0 88.3 0.716 0.811 0.095 7 3 yes 1.117 1 2
1 9 LEU QB 51 no 95.0 92.0 1.514 1.646 0.132 14 6 no 0.967 0 3
1 9 LEU QD 30 no 75.0 47.3 1.693 3.578 1.884 18 7 yes 1.729 6 9
1 10 GLU QB 82 no 60.0 78.6 0.729 0.928 0.199 3 3 no 0.539 0 1
1 10 GLU QG 80 no 80.0 13.8 0.053 0.386 0.333 3 1 no 0.797 0 1
1 11 ASN QD 68 no 50.0 0.1 0.000 0.633 0.633 9 7 yes 1.957 2 11
1 12 GLY QA 52 no 95.0 88.4 0.816 0.923 0.107 14 7 no 0.967 0 3
1 13 TYR QB 33 yes 100.0 99.6 1.442 1.448 0.005 17 4 no 0.102 0 0
1 14 ASN QB 26 no 90.0 44.2 0.201 0.455 0.254 19 11 no 0.278 0 0
1 14 ASN QD 39 yes 100.0 99.9 2.278 2.279 0.002 16 8 no 0.091 0 0
1 15 GLN QB 42 yes 95.0 94.6 0.162 0.171 0.009 15 8 no 0.297 0 0
1 15 GLN QE 41 yes 100.0 99.6 0.171 0.172 0.001 16 12 no 0.095 0 0
1 15 GLN QG 55 no 95.0 96.1 0.006 0.006 0.000 14 9 no 0.027 0 0
1 16 ASN QB 44 yes 90.0 95.2 1.663 1.747 0.084 15 11 no 0.880 0 2
1 16 ASN QD 23 yes 95.0 81.9 0.527 0.643 0.116 20 11 no 0.761 0 1
1 17 TYR QB 17 no 85.0 18.2 0.051 0.279 0.228 21 6 yes 0.648 0 12
1 18 GLY QA 64 no 100.0 99.9 0.079 0.079 0.000 10 1 no 0.988 0 1
1 19 ARG QB 4 no 100.0 98.1 1.130 1.152 0.022 26 11 no 0.207 0 0
1 19 ARG QD 22 no 80.0 11.5 0.147 1.280 1.133 20 11 no 0.539 0 3
1 19 ARG QG 40 yes 100.0 96.2 0.569 0.592 0.022 16 9 no 0.228 0 0
1 20 LYS QB 29 no 100.0 61.4 0.192 0.312 0.120 18 7 no 0.228 0 0
1 20 LYS QG 10 no 50.0 66.6 0.088 0.133 0.044 23 8 no 0.685 0 2
1 21 PHE QB 24 yes 100.0 99.8 4.603 4.610 0.007 19 3 no 0.142 0 0
1 22 VAL QG 67 no 100.0 99.5 2.212 2.223 0.011 9 2 no 0.210 0 0
1 23 GLN QB 53 no 90.0 62.0 0.554 0.893 0.339 14 8 yes 1.503 2 4
1 23 GLN QE 1 yes 100.0 82.5 1.295 1.570 0.275 38 14 no 0.797 0 5
1 23 GLN QG 38 no 70.0 82.3 2.550 3.096 0.547 16 7 yes 0.956 0 41
1 24 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 37 no 100.0 85.8 0.309 0.360 0.051 16 3 no 0.319 0 0
1 25 LYS QD 59 no 75.0 62.9 0.043 0.068 0.025 12 4 no 0.151 0 0
1 25 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 26 SER QB 58 no 100.0 42.2 0.021 0.049 0.028 12 2 no 0.261 0 0
1 27 ILE QG 28 yes 75.0 80.0 0.516 0.645 0.129 18 7 no 0.674 0 6
1 28 ASP QB 61 no 70.0 21.7 0.016 0.076 0.060 11 2 no 0.354 0 0
1 29 VAL QG 27 no 90.0 84.6 11.113 13.129 2.016 18 5 yes 3.821 9 13
1 31 CYS QB 21 yes 100.0 99.6 2.105 2.114 0.009 20 3 no 0.137 0 0
1 32 HIS QB 50 yes 85.0 78.1 0.622 0.797 0.175 14 6 no 0.839 0 5
1 33 PRO QB 60 yes 95.0 88.8 0.397 0.447 0.050 12 7 no 0.631 0 1
1 33 PRO QD 31 yes 100.0 60.5 1.668 2.757 1.090 18 12 no 0.839 0 6
1 33 PRO QG 75 no 95.0 94.4 0.523 0.554 0.031 6 2 no 0.754 0 1
1 34 GLY QA 71 yes 100.0 94.2 1.517 1.611 0.094 7 1 no 0.062 0 0
1 35 TYR QB 8 no 100.0 96.2 2.491 2.591 0.100 24 6 yes 1.096 1 2
1 37 LEU QB 13 no 100.0 87.4 1.137 1.300 0.164 23 15 no 0.394 0 0
1 37 LEU QD 14 no 95.0 93.3 11.836 12.680 0.844 22 9 yes 1.644 6 11
1 38 PRO QB 36 yes 80.0 70.9 0.562 0.793 0.231 17 11 no 0.289 0 0
1 38 PRO QD 5 yes 100.0 90.2 1.391 1.542 0.151 26 15 yes 1.197 2 3
1 38 PRO QG 16 no 100.0 98.3 1.438 1.463 0.025 22 15 no 0.424 0 0
1 39 LYS QB 47 yes 95.0 97.7 0.211 0.216 0.005 14 3 no 0.289 0 0
1 41 GLN QB 34 yes 100.0 77.4 0.463 0.598 0.135 17 7 no 0.105 0 0
1 41 GLN QE 11 yes 100.0 30.7 0.299 0.972 0.673 23 13 no 0.625 0 1
1 44 VAL QG 2 no 75.0 41.0 1.690 4.122 2.432 30 9 yes 1.373 10 22
1 46 CYS QB 18 yes 100.0 98.1 1.663 1.696 0.033 21 7 no 0.271 0 0
1 47 MET QB 6 yes 90.0 63.9 5.200 8.141 2.941 25 11 yes 1.986 19 34
1 47 MET QG 72 yes 90.0 90.9 3.629 3.994 0.364 7 3 yes 1.192 1 1
1 48 GLU QB 57 no 85.0 77.6 0.608 0.783 0.175 13 6 no 0.797 0 2
1 49 ASN QB 77 no 95.0 65.5 0.042 0.065 0.022 5 2 no 0.479 0 0
1 49 ASN QD 70 yes 90.0 98.5 0.170 0.173 0.003 8 6 no 0.135 0 0
1 50 GLY QA 66 yes 100.0 94.7 0.179 0.189 0.010 10 5 no 0.165 0 0
1 51 TRP QB 3 yes 100.0 93.1 2.916 3.134 0.217 30 11 no 0.305 0 0
1 52 SER QB 35 no 90.0 29.9 1.277 4.274 2.997 17 9 yes 1.738 6 7
1 53 PRO QB 45 no 100.0 88.3 4.513 5.111 0.598 15 13 no 0.379 0 0
1 53 PRO QD 15 no 90.0 89.3 0.420 0.471 0.050 22 14 no 0.625 0 2
1 53 PRO QG 20 no 100.0 69.2 0.506 0.731 0.225 21 15 no 0.206 0 0
1 55 PRO QB 54 no 45.0 67.5 0.226 0.335 0.109 14 9 no 0.412 0 0
1 55 PRO QD 7 yes 100.0 97.7 1.297 1.328 0.031 25 18 no 0.165 0 0
1 55 PRO QG 9 no 95.0 85.0 0.668 0.786 0.118 24 17 no 0.172 0 0
1 56 ARG QB 48 no 75.0 62.9 0.049 0.079 0.029 14 4 no 0.502 0 1
1 57 CYS QB 62 no 90.0 79.0 1.232 1.560 0.328 11 6 yes 1.509 2 3
1 58 ILE QG 19 no 60.0 69.3 0.419 0.605 0.186 21 9 no 0.703 0 6
1 59 ARG QB 25 yes 95.0 95.3 0.872 0.915 0.043 19 5 no 0.587 0 1
1 59 ARG QG 46 no 65.0 32.3 0.042 0.129 0.088 14 2 no 0.743 0 2
1 60 VAL QG 63 no 75.0 80.4 9.397 11.695 2.297 10 1 yes 1.810 9 18
1 61 LYS QB 69 no 80.0 46.7 0.016 0.034 0.018 8 2 no 0.453 0 0
stop_
save_