NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579270 |
2mq3   |
25010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mq3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 45.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 61.240
_Stereo_assign_list.Total_e_high_states 256.740
_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 5 PRO QB 78 no 100.0 0.0 0.000 0.301 0.301 2 2 no 0.063 0 0
1 6 VAL QG 22 no 100.0 0.0 0.000 0.129 0.129 8 0 no 0.813 0 2
1 8 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 11 PRO QD 59 no 100.0 0.0 0.000 0.071 0.071 4 0 no 0.452 0 0
1 12 LEU QD 29 no 100.0 0.0 0.000 0.025 0.025 8 4 no 0.372 0 0
1 13 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 ASP QB 40 no 100.0 34.3 0.566 1.648 1.083 6 0 yes 1.809 4 9
1 15 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLN QE 6 no 100.0 86.6 6.163 7.117 0.954 18 6 yes 1.042 2 11
1 16 LEU QB 39 no 100.0 76.4 3.119 4.083 0.964 6 0 yes 1.449 2 11
1 16 LEU QD 9 no 100.0 71.3 1.059 1.485 0.426 13 2 yes 0.671 0 6
1 17 VAL QG 7 no 100.0 84.0 2.554 3.041 0.486 17 0 yes 1.017 1 7
1 19 VAL QG 10 no 100.0 0.0 0.000 0.042 0.042 12 0 no 0.534 0 1
1 20 GLY QA 45 no 100.0 80.7 2.253 2.791 0.538 5 0 yes 1.102 2 5
1 21 GLN QB 64 no 100.0 94.3 1.000 1.061 0.061 3 0 no 0.764 0 1
1 21 GLN QE 58 no 100.0 0.0 0.000 0.583 0.583 4 0 yes 1.362 3 5
1 22 ARG QB 34 no 100.0 88.7 3.662 4.131 0.468 7 0 yes 1.041 1 5
1 23 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QD 57 no 80.0 62.4 2.268 3.634 1.365 4 0 yes 1.248 8 11
1 27 CYS QB 28 no 100.0 0.0 0.000 0.027 0.027 8 4 no 0.372 0 0
1 28 GLU QG 14 no 100.0 76.3 7.419 9.729 2.310 11 2 yes 1.709 3 12
1 29 VAL QG 4 no 100.0 99.2 13.689 13.802 0.113 23 5 no 0.824 0 1
1 36 VAL QG 3 no 100.0 97.2 18.905 19.453 0.548 23 2 yes 1.007 2 7
1 38 TRP QB 21 no 100.0 96.6 0.340 0.352 0.012 8 0 no 0.250 0 0
1 39 LEU QB 24 no 100.0 70.7 1.276 1.807 0.530 8 2 yes 0.714 0 10
1 39 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 LYS QD 56 no 100.0 53.3 1.703 3.192 1.489 4 0 yes 1.672 6 7
1 40 LYS QG 33 no 90.0 79.3 2.637 3.325 0.688 7 0 yes 1.029 1 8
1 41 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 61 no 100.0 0.0 0.000 0.020 0.020 4 2 no 0.376 0 0
1 47 ARG QB 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 51 PHE QD 71 no 90.0 96.0 0.008 0.009 0.000 2 0 no 0.207 0 0
1 53 TYR QD 35 no 100.0 84.4 13.220 15.655 2.435 7 1 yes 1.754 12 14
1 53 TYR QE 43 no 90.0 94.1 12.396 13.171 0.775 6 4 yes 1.237 1 4
1 54 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PHE QB 11 no 100.0 70.4 1.591 2.260 0.669 12 2 yes 1.151 2 12
1 55 PHE QD 47 no 70.0 20.5 1.904 9.284 7.380 5 2 yes 2.129 16 23
1 55 PHE QE 75 no 30.0 24.1 0.623 2.591 1.967 2 1 yes 2.315 5 8
1 56 LYS QB 53 no 0.0 0.0 0.000 0.093 0.093 4 0 no 0.681 0 1
1 57 LYS QB 20 no 100.0 0.0 0.000 0.564 0.564 8 0 yes 1.819 2 5
1 58 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QB 17 no 90.0 63.3 1.143 1.805 0.663 10 5 yes 1.392 2 6
1 60 GLN QE 8 no 100.0 66.0 2.323 3.519 1.195 14 6 yes 1.104 6 14
1 61 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 52 no 100.0 0.0 0.000 0.205 0.205 4 0 no 0.635 0 2
1 62 HIS QB 19 no 100.0 63.3 1.681 2.655 0.974 8 0 yes 1.421 3 12
1 63 HIS QB 32 no 100.0 98.4 0.444 0.452 0.007 7 0 no 0.263 0 0
1 64 LEU QB 16 no 100.0 82.6 1.443 1.747 0.304 11 4 yes 1.011 1 4
1 64 LEU QD 2 no 100.0 64.7 16.275 25.144 8.868 26 10 yes 3.015 19 30
1 65 ILE QG 31 no 70.0 91.0 3.580 3.934 0.354 7 0 yes 1.123 1 5
1 66 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QD 13 no 100.0 60.8 2.887 4.750 1.863 11 0 yes 1.690 6 13
1 70 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 MET QG 36 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.338 0 0
1 71 LEU QB 15 no 90.0 92.0 1.362 1.480 0.118 11 4 no 0.796 0 2
1 71 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 ASP QB 23 no 100.0 0.0 0.000 0.440 0.440 8 2 yes 1.588 1 3
1 75 GLY QA 51 no 100.0 66.3 0.951 1.434 0.483 4 0 yes 1.301 2 5
1 76 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 77 TYR QB 44 no 100.0 95.0 2.356 2.480 0.123 5 0 yes 1.001 1 1
1 77 TYR QD 41 no 70.0 37.5 5.674 15.139 9.465 6 1 yes 3.243 35 36
1 77 TYR QE 79 no 70.0 59.2 1.081 1.825 0.744 1 1 yes 2.228 6 7
1 79 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LEU QD 5 no 100.0 0.0 0.000 0.515 0.515 18 6 no 0.978 0 9
1 80 CYS QB 18 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.452 0 0
1 83 GLY QA 42 no 70.0 18.1 0.055 0.304 0.249 6 2 yes 1.258 1 3
1 85 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 LEU QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.095 0 0
1 87 LEU QD 48 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.276 0 0
1 90 LEU QB 46 no 100.0 85.3 5.805 6.804 0.999 5 1 yes 1.649 3 7
1 90 LEU QD 12 no 100.0 86.8 27.662 31.883 4.221 12 4 yes 2.366 15 26
1 91 ILE QG 30 no 100.0 96.1 0.841 0.875 0.034 7 0 no 0.341 0 0
1 92 VAL QG 1 no 90.0 90.7 21.579 23.780 2.201 34 3 yes 1.361 7 23
1 93 GLN QE 60 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.138 0 0
1 94 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
stop_
save_
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