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 |
|
|
596530 |
2n8g   |
25849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 25.7
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 21.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.931
_Stereo_assign_list.Total_e_high_states 224.083
_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 14 PHE QB 17 yes 100.0 99.8 4.423 4.433 0.009 15 6 no 0.092 0 0
1 14 PHE QD 11 no 100.0 97.9 22.728 23.223 0.495 17 8 no 0.126 0 0
1 17 GLU QB 49 no 55.0 27.5 0.582 2.118 1.536 8 1 yes 1.711 11 28
1 17 GLU QG 61 no 40.0 5.0 0.098 1.943 1.846 6 1 yes 1.193 1 3
1 18 GLN QB 19 yes 100.0 99.8 0.657 0.658 0.001 14 7 no 0.081 0 0
1 18 GLN QE 25 yes 100.0 99.4 0.622 0.625 0.003 13 8 no 0.101 0 0
1 18 GLN QG 7 no 100.0 92.7 6.110 6.590 0.480 21 9 yes 1.202 5 10
1 19 LEU QB 38 yes 100.0 99.7 3.157 3.166 0.009 10 4 no 0.097 0 0
1 19 LEU QD 5 yes 80.0 66.7 8.710 13.054 4.344 25 12 yes 1.748 4 14
1 20 LEU QB 45 yes 100.0 99.5 1.083 1.088 0.005 9 3 no 0.159 0 0
1 20 LEU QD 23 no 55.0 18.1 1.330 7.340 6.010 13 3 yes 2.663 32 65
1 21 GLU QB 53 no 95.0 95.5 1.152 1.206 0.054 8 2 no 0.980 0 1
1 21 GLU QG 31 no 85.0 95.1 2.839 2.986 0.147 11 3 no 0.964 0 3
1 22 LEU QB 48 no 100.0 100.0 0.010 0.010 0.000 8 1 no 0.277 0 0
1 22 LEU QD 6 yes 100.0 99.0 7.688 7.768 0.080 24 14 no 0.126 0 0
1 23 ARG QG 57 no 70.0 96.5 0.072 0.075 0.003 7 0 no 0.075 0 0
1 25 GLU QG 52 no 80.0 95.7 0.274 0.287 0.012 8 2 no 0.418 0 0
1 26 PHE QB 51 yes 85.0 83.5 1.121 1.342 0.221 8 2 no 0.691 0 2
1 26 PHE QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QB 50 no 30.0 0.1 0.001 1.458 1.457 8 2 no 0.301 0 0
1 29 LYS QG 47 no 50.0 19.6 0.149 0.760 0.611 8 1 no 0.070 0 0
1 30 LYS QB 60 no 100.0 99.4 0.937 0.942 0.005 6 0 no 0.095 0 0
1 30 LYS QG 56 no 85.0 85.9 2.164 2.519 0.355 7 0 yes 1.508 3 4
1 31 TYR QB 71 no 20.0 74.4 0.005 0.006 0.002 3 0 no 0.098 0 0
1 32 LEU QB 18 no 100.0 97.1 3.351 3.452 0.101 14 7 no 0.709 0 3
1 32 LEU QD 1 no 50.0 29.7 2.784 9.382 6.598 38 21 yes 2.139 48 83
1 33 SER QB 69 no 100.0 99.7 0.273 0.274 0.001 4 0 no 0.071 0 0
1 34 LEU QB 62 no 100.0 99.5 0.330 0.332 0.002 6 2 no 0.072 0 0
1 34 LEU QD 44 no 45.0 3.5 0.002 0.056 0.054 9 2 no 0.833 0 2
1 36 GLU QB 20 no 95.0 82.2 0.297 0.362 0.064 14 8 no 0.391 0 0
1 37 ARG QB 54 no 45.0 4.9 0.087 1.790 1.703 8 3 no 0.709 0 3
1 37 ARG QG 24 no 50.0 86.2 1.360 1.578 0.218 13 5 yes 1.642 17 20
1 38 SER QB 68 yes 90.0 98.4 0.151 0.154 0.003 4 0 no 0.181 0 0
1 39 GLN QB 41 yes 100.0 99.8 0.652 0.653 0.001 9 1 no 0.085 0 0
1 39 GLN QE 66 no 50.0 78.9 0.360 0.456 0.096 5 1 yes 1.454 4 7
1 39 GLN QG 30 yes 100.0 98.1 1.410 1.438 0.028 11 1 no 0.108 0 0
1 40 ILE QG 43 yes 85.0 72.2 0.975 1.350 0.375 9 2 yes 1.256 3 3
1 44 LEU QB 27 no 100.0 99.5 0.045 0.045 0.000 12 8 no 0.000 0 0
1 44 LEU QD 4 no 100.0 99.8 4.687 4.698 0.011 29 14 no 0.295 0 0
1 45 LYS QB 58 no 100.0 99.4 1.076 1.083 0.007 7 3 no 0.093 0 0
1 46 LEU QB 12 no 100.0 99.9 1.931 1.932 0.002 17 9 no 0.072 0 0
1 46 LEU QD 3 yes 100.0 97.5 9.870 10.119 0.248 34 24 no 0.140 0 0
1 47 SER QB 22 no 45.0 24.5 0.150 0.610 0.460 13 3 no 0.700 0 4
1 48 GLU QG 29 no 95.0 93.3 0.483 0.518 0.035 11 1 no 0.634 0 1
1 49 VAL QG 16 no 100.0 95.5 10.002 10.468 0.466 15 6 yes 1.301 5 7
1 50 GLN QB 8 no 100.0 99.2 0.825 0.831 0.007 19 11 no 0.087 0 0
1 50 GLN QE 33 no 60.0 63.6 0.193 0.304 0.111 11 5 no 0.687 0 3
1 51 VAL QG 2 no 100.0 96.1 48.835 50.838 2.003 35 12 yes 1.631 2 7
1 52 LYS QB 21 yes 100.0 98.6 0.749 0.760 0.011 13 3 no 0.107 0 0
1 52 LYS QD 63 no 50.0 99.2 0.359 0.362 0.003 6 3 no 0.157 0 0
1 52 LYS QG 37 no 90.0 97.0 0.666 0.686 0.021 10 3 no 0.421 0 0
1 53 ILE QG 28 no 90.0 77.3 0.071 0.092 0.021 11 1 no 0.368 0 0
1 54 TRP QB 26 no 100.0 100.0 0.336 0.336 0.000 12 3 no 0.000 0 0
1 55 PHE QB 42 no 90.0 83.7 0.453 0.540 0.088 9 2 no 0.082 0 0
1 55 PHE QE 9 yes 90.0 85.4 15.324 17.945 2.621 18 8 yes 2.200 12 16
1 56 GLN QB 32 no 100.0 99.0 2.319 2.344 0.024 11 4 no 0.103 0 0
1 56 GLN QE 34 yes 100.0 98.5 0.562 0.570 0.009 11 6 no 0.104 0 0
1 56 GLN QG 15 no 100.0 98.9 1.714 1.733 0.019 15 6 no 0.421 0 0
1 57 ASN QB 14 yes 100.0 99.7 4.098 4.109 0.011 15 3 no 0.079 0 0
1 57 ASN QD 10 yes 100.0 96.9 1.569 1.619 0.050 17 7 no 0.091 0 0
1 58 GLU QB 40 no 85.0 79.0 0.438 0.554 0.116 9 0 yes 1.020 1 2
1 58 GLU QG 65 no 85.0 80.8 0.209 0.259 0.050 5 1 no 0.691 0 1
1 59 ARG QB 55 no 55.0 78.8 0.044 0.056 0.012 7 0 no 0.528 0 3
1 59 ARG QD 70 no 10.0 84.6 0.004 0.004 0.001 3 0 no 0.065 0 0
1 61 LYS QG 39 no 70.0 7.4 0.011 0.149 0.138 9 0 no 0.665 0 5
1 62 TRP QB 13 no 100.0 97.3 0.274 0.282 0.008 15 0 no 0.095 0 0
1 63 LYS QG 36 no 95.0 95.5 1.705 1.785 0.080 10 0 no 0.877 0 2
1 64 ARG QG 59 no 60.0 73.4 0.178 0.243 0.065 6 0 yes 1.284 2 4
1 65 ILE QG 35 no 95.0 93.5 0.657 0.703 0.046 10 0 no 0.857 0 1
1 66 LYS QB 64 no 65.0 38.5 0.663 1.724 1.060 5 1 yes 1.782 7 15
1 66 LYS QE 74 yes 85.0 54.7 0.229 0.420 0.190 1 1 no 0.438 0 0
1 69 ASN QB 46 no 95.0 98.0 0.432 0.440 0.009 8 1 no 0.113 0 0
1 69 ASN QD 72 no 65.0 97.1 0.047 0.048 0.001 3 1 no 0.079 0 0
1 70 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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