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 |
|
|
437501 |
2k37   |
15742 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 27.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 42.042
_Stereo_assign_list.Total_e_high_states 306.773
_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 MET QB 59 no 11.1 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 2 SER QB 53 no 44.4 42.1 0.060 0.142 0.082 5 0 no 0.554 0 2
1 3 GLY QA 55 yes 88.9 34.4 0.188 0.547 0.359 5 3 no 0.154 0 0
1 4 GLY QA 48 yes 77.8 68.1 0.460 0.675 0.216 7 2 no 0.957 0 2
1 6 VAL QG 9 no 66.7 82.1 5.528 6.733 1.205 23 6 yes 1.283 3 12
1 7 PHE QD 30 no 100.0 98.5 21.578 21.908 0.330 15 3 yes 1.147 1 1
1 9 ASP QB 17 no 66.7 37.0 0.961 2.598 1.638 20 3 yes 1.383 4 9
1 10 ILE QG 19 no 100.0 99.6 2.327 2.338 0.010 19 2 no 0.161 0 0
1 11 LEU QB 21 no 88.9 89.1 3.506 3.937 0.431 18 2 yes 1.338 2 3
1 11 LEU QD 52 yes 88.9 94.3 2.002 2.123 0.121 5 0 yes 1.043 1 1
1 15 GLY QA 39 no 100.0 84.8 5.884 6.939 1.056 12 6 no 0.131 0 0
1 16 ARG QB 8 yes 88.9 81.3 3.204 3.943 0.739 24 10 yes 1.174 1 5
1 16 ARG QD 23 no 66.7 58.4 0.901 1.543 0.642 18 9 yes 1.154 1 18
1 16 ARG QG 61 no 11.1 72.5 0.034 0.047 0.013 1 0 no 0.165 0 0
1 17 ILE QG 16 no 100.0 96.2 0.572 0.595 0.023 20 3 no 0.117 0 0
1 18 PHE QB 5 yes 100.0 72.8 8.229 11.300 3.070 28 11 no 0.171 0 0
1 18 PHE QD 18 no 77.8 68.9 19.690 28.595 8.906 20 8 yes 2.975 18 25
1 18 PHE QE 49 no 100.0 97.8 6.219 6.359 0.140 7 3 no 0.864 0 2
1 19 GLU QB 7 yes 100.0 77.7 9.294 11.955 2.661 27 11 yes 3.445 2 2
1 20 VAL QG 3 no 100.0 84.4 16.252 19.266 3.014 34 13 yes 1.355 2 4
1 21 MET QB 20 yes 100.0 99.0 4.474 4.518 0.044 19 11 no 0.284 0 0
1 21 MET QG 14 yes 100.0 99.6 1.592 1.598 0.006 21 9 no 0.106 0 0
1 22 VAL QG 2 no 100.0 98.4 29.255 29.737 0.481 38 10 no 0.924 0 6
1 23 GLU QB 29 no 55.6 28.2 0.899 3.190 2.292 16 6 no 0.804 0 3
1 23 GLU QG 37 no 55.6 92.9 0.828 0.891 0.063 12 3 no 0.320 0 0
1 24 GLY QA 47 yes 100.0 99.7 2.357 2.364 0.007 9 3 no 0.136 0 0
1 25 HIS QB 13 no 100.0 89.7 5.341 5.951 0.610 21 5 no 0.157 0 0
1 26 TRP QB 15 no 44.4 44.8 3.305 7.368 4.064 20 3 yes 2.743 10 18
1 27 GLU QB 22 no 100.0 17.0 0.501 2.952 2.451 18 7 no 0.190 0 0
1 27 GLU QG 44 yes 100.0 94.8 3.682 3.884 0.202 10 4 no 0.048 0 0
1 29 VAL QG 1 no 100.0 99.5 13.752 13.825 0.074 40 4 no 0.288 0 0
1 30 GLY QA 58 no 100.0 100.0 0.101 0.101 0.000 4 0 no 0.000 0 0
1 31 MET QB 10 yes 77.8 53.6 0.842 1.572 0.729 22 3 yes 1.466 2 6
1 31 MET QG 38 no 66.7 64.8 0.251 0.388 0.137 12 4 no 0.930 0 1
1 33 PHE QD 42 no 100.0 99.9 11.482 11.493 0.010 10 2 no 0.193 0 0
1 34 ASP QB 25 no 66.7 58.7 0.492 0.837 0.346 16 1 yes 1.140 4 6
1 38 LYS QB 12 no 100.0 98.2 1.190 1.212 0.022 22 5 no 0.258 0 0
1 39 GLY QA 43 no 100.0 96.3 1.507 1.564 0.057 10 4 no 0.349 0 0
1 41 MET QB 35 yes 77.8 77.8 2.767 3.559 0.792 14 6 yes 1.691 3 3
1 41 MET QG 31 no 66.7 64.7 0.234 0.362 0.128 15 4 no 0.897 0 1
1 42 ARG QB 32 yes 88.9 87.8 0.711 0.810 0.099 15 6 no 0.516 0 1
1 43 ILE QG 36 no 100.0 99.8 1.415 1.419 0.003 13 2 no 0.106 0 0
1 44 ASN QB 4 yes 100.0 99.8 6.553 6.566 0.014 28 10 no 0.167 0 0
1 44 ASN QD 11 no 100.0 99.6 0.332 0.333 0.001 22 4 no 0.055 0 0
1 45 ARG QB 27 no 66.7 40.9 0.368 0.898 0.530 16 4 yes 1.060 3 12
1 45 ARG QD 46 no 66.7 33.0 0.200 0.604 0.405 9 2 no 0.817 0 2
1 46 ASN QB 28 yes 100.0 100.0 6.175 6.178 0.002 16 5 no 0.066 0 0
1 46 ASN QD 6 no 100.0 63.9 0.300 0.470 0.170 27 8 no 0.516 0 1
1 48 TYR QB 26 yes 100.0 98.6 3.026 3.068 0.042 16 3 no 0.242 0 0
1 48 TYR QD 34 no 100.0 100.0 35.430 35.431 0.002 14 5 no 0.069 0 0
1 48 TYR QE 54 no 100.0 100.0 11.732 11.732 0.000 5 2 no 0.008 0 0
1 50 SER QB 50 no 33.3 75.6 0.051 0.068 0.016 6 0 no 0.211 0 0
1 51 MET QB 24 yes 100.0 95.1 5.234 5.505 0.271 17 5 no 0.160 0 0
1 51 MET QG 40 no 88.9 32.7 0.024 0.073 0.049 11 2 no 0.498 0 0
1 54 GLY QA 57 no 66.7 71.5 0.145 0.203 0.058 4 0 no 0.513 0 1
1 55 SER QB 45 no 44.4 5.9 0.131 2.208 2.078 9 1 yes 1.064 2 2
1 56 LEU QD 41 no 44.4 49.2 1.002 2.036 1.034 10 1 yes 2.440 4 7
1 57 ARG QB 33 no 55.6 46.6 0.085 0.182 0.097 14 1 no 0.700 0 2
1 57 ARG QG 51 no 22.2 99.2 0.071 0.072 0.001 5 0 no 0.069 0 0
1 58 GLY QA 60 no 66.7 65.4 0.003 0.004 0.001 2 0 no 0.090 0 0
1 59 SER QB 56 no 33.3 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
stop_
save_
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