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 |
|
|
465562 |
2kk2   |
16350 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kk2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 35.4
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.202
_Stereo_assign_list.Total_e_high_states 182.721
_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 TYR QB 65 no 95.0 95.7 0.002 0.002 0.000 2 0 no 0.115 0 0
1 2 ASN QB 37 yes 85.0 77.9 0.754 0.968 0.213 9 4 no 0.899 0 7
1 2 ASN QD 59 no 40.0 71.2 0.331 0.465 0.134 4 4 no 0.569 0 4
1 3 PRO QB 42 yes 100.0 99.3 0.427 0.430 0.003 8 3 no 0.077 0 0
1 3 PRO QD 50 no 90.0 81.1 2.130 2.628 0.498 5 2 no 0.080 0 0
1 3 PRO QG 41 no 100.0 99.8 1.866 1.871 0.004 8 2 no 0.085 0 0
1 4 GLU QB 28 yes 100.0 91.3 5.920 6.487 0.567 11 5 no 0.899 0 1
1 4 GLU QG 11 no 80.0 72.9 1.907 2.616 0.710 15 7 yes 1.800 5 10
1 5 ASP QB 48 no 70.0 96.4 0.219 0.227 0.008 5 0 yes 1.044 1 4
1 6 ASP QB 7 yes 90.0 84.7 2.838 3.353 0.515 15 4 yes 1.486 6 11
1 7 TYR QB 31 no 85.0 82.0 0.113 0.138 0.025 10 2 no 0.705 0 1
1 9 PRO QB 49 yes 100.0 64.7 5.975 9.236 3.261 5 1 no 0.085 0 0
1 9 PRO QD 39 yes 100.0 99.9 0.570 0.571 0.000 8 0 no 0.067 0 0
1 9 PRO QG 46 no 70.0 31.1 0.482 1.548 1.066 6 1 no 0.070 0 0
1 10 LEU QB 35 no 100.0 99.0 0.423 0.427 0.004 9 2 no 0.108 0 0
1 10 LEU QD 43 no 65.0 34.9 3.151 9.026 5.874 8 4 yes 2.682 27 35
1 12 CYS QB 34 no 95.0 99.5 0.381 0.383 0.002 9 0 no 0.104 0 0
1 13 PRO QB 64 yes 100.0 99.8 2.635 2.640 0.005 2 0 no 0.083 0 0
1 13 PRO QD 45 yes 100.0 99.9 1.836 1.838 0.002 6 0 no 0.090 0 0
1 13 PRO QG 62 no 100.0 99.9 2.254 2.255 0.001 3 0 no 0.085 0 0
1 14 HIS QB 2 yes 100.0 91.0 3.751 4.121 0.370 20 8 yes 2.305 1 3
1 16 ILE QG 10 no 95.0 72.7 2.237 3.078 0.841 15 7 no 0.802 0 6
1 17 SER QB 33 no 50.0 0.4 0.000 0.103 0.102 10 4 no 0.263 0 0
1 18 VAL QG 5 no 95.0 94.9 16.932 17.849 0.917 16 7 yes 2.035 6 7
1 19 VAL QG 1 no 100.0 98.1 28.072 28.628 0.556 40 11 no 0.173 0 0
1 20 TRP QB 40 no 100.0 99.9 2.187 2.190 0.003 8 2 no 0.045 0 0
1 21 TYR QB 61 no 95.0 94.8 0.009 0.009 0.000 3 0 no 0.069 0 0
1 22 GLU QB 23 no 85.0 88.5 1.737 1.963 0.226 12 4 no 0.781 0 3
1 22 GLU QG 17 no 75.0 48.3 1.152 2.384 1.232 13 3 no 0.798 0 5
1 23 CYS QB 38 no 75.0 99.5 1.850 1.859 0.010 8 0 no 0.173 0 0
1 25 GLU QB 20 no 80.0 61.6 0.026 0.043 0.016 12 0 no 0.326 0 0
1 25 GLU QG 57 no 70.0 60.4 0.214 0.354 0.140 4 0 yes 1.155 3 8
1 26 ASN QB 8 no 100.0 97.4 4.762 4.887 0.126 15 5 no 0.635 0 3
1 26 ASN QD 19 yes 100.0 88.4 3.427 3.876 0.449 13 8 yes 1.409 6 7
1 29 ASN QB 52 no 65.0 6.0 0.047 0.773 0.726 5 3 no 0.774 0 8
1 29 ASN QD 12 no 65.0 43.2 0.811 1.880 1.069 14 8 yes 1.596 15 35
1 30 CYS QB 30 yes 100.0 99.8 2.909 2.915 0.006 10 0 no 0.111 0 0
1 31 GLY QA 27 yes 100.0 99.6 1.478 1.483 0.006 11 3 no 0.090 0 0
1 34 CYS QB 29 yes 100.0 99.5 0.306 0.308 0.001 10 0 no 0.084 0 0
1 36 ASP QB 44 no 45.0 65.0 0.250 0.385 0.134 7 0 no 0.682 0 3
1 38 CYS QB 6 no 100.0 99.8 3.469 3.476 0.007 15 3 no 0.104 0 0
1 39 PHE QB 32 yes 100.0 98.8 0.587 0.594 0.007 10 4 no 0.082 0 0
1 40 GLU QB 4 yes 100.0 88.3 7.217 8.176 0.958 16 4 no 0.724 0 2
1 41 LEU QB 36 no 100.0 99.4 0.310 0.312 0.002 9 3 no 0.078 0 0
1 41 LEU QD 22 yes 95.0 96.6 2.895 2.996 0.101 12 4 yes 1.034 1 2
1 43 GLY QA 18 yes 100.0 84.3 2.894 3.434 0.539 13 6 no 0.098 0 0
1 44 ASN QB 21 yes 100.0 99.9 1.856 1.858 0.001 12 4 no 0.074 0 0
1 44 ASN QD 9 no 100.0 96.1 4.336 4.510 0.174 15 7 no 0.088 0 0
1 46 MET QB 26 no 100.0 99.1 1.566 1.581 0.015 11 3 no 0.121 0 0
1 46 MET QG 15 yes 85.0 76.7 3.464 4.515 1.051 13 1 yes 1.032 1 9
1 47 CYS QB 14 yes 100.0 99.9 3.526 3.530 0.003 13 1 no 0.086 0 0
1 48 LEU QB 25 no 100.0 99.0 1.099 1.109 0.011 11 3 no 0.127 0 0
1 48 LEU QD 3 yes 95.0 89.3 11.465 12.841 1.376 19 6 no 0.952 0 4
1 49 LEU QB 56 yes 100.0 99.8 0.753 0.755 0.002 4 0 no 0.079 0 0
1 50 GLN QB 13 yes 100.0 99.4 0.441 0.443 0.003 13 0 no 0.082 0 0
1 50 GLN QE 58 no 85.0 97.6 0.026 0.026 0.001 4 2 no 0.088 0 0
1 50 GLN QG 16 no 100.0 99.5 0.754 0.758 0.004 13 2 no 0.092 0 0
1 52 GLY QA 51 no 85.0 23.8 0.179 0.753 0.574 5 3 no 0.092 0 0
1 56 SER QB 63 no 90.0 97.1 0.306 0.315 0.009 2 0 no 0.388 0 0
1 57 GLY QA 55 no 70.0 90.3 0.149 0.165 0.016 4 0 no 0.730 0 6
1 58 CYS QB 24 no 100.0 79.3 2.306 2.909 0.603 11 3 no 0.085 0 0
1 59 ASP QB 54 no 15.0 0.8 0.000 0.002 0.002 4 0 no 0.104 0 0
1 60 MET QB 60 no 30.0 25.7 0.020 0.079 0.058 3 0 no 0.419 0 0
1 60 MET QG 47 no 65.0 55.6 0.372 0.669 0.297 6 3 yes 1.478 4 17
1 61 GLU QB 53 no 60.0 21.8 0.156 0.718 0.562 4 0 yes 1.772 6 12
stop_
save_
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