NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369528 |
1bbo   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bbo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 60
_Stereo_assign_list.Total_e_low_states 36.587
_Stereo_assign_list.Total_e_high_states 285.958
_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 2 TYR QB 8 yes 100.0 88.5 1.656 1.871 0.215 17 7 yes 1.036 60 120
1 2 TYR QD 19 yes 100.0 88.6 14.537 16.410 1.872 13 9 no 0.074 0 0
1 2 TYR QE 37 yes 100.0 83.1 8.390 10.100 1.710 8 6 no 0.064 0 0
1 4 CYS QB 4 no 96.7 95.5 0.892 0.934 0.042 24 4 no 0.786 0 2
1 5 GLU QB 43 no 100.0 100.0 0.882 0.882 0.000 6 0 no 0.000 0 0
1 6 GLU QB 26 no 73.3 97.5 0.089 0.091 0.002 10 0 no 0.110 0 0
1 7 CYS QB 38 no 100.0 80.9 0.115 0.143 0.027 7 1 no 0.243 0 0
1 10 ARG QB 48 no 100.0 96.3 0.124 0.129 0.005 4 0 no 0.128 0 0
1 12 LYS QB 42 no 100.0 100.0 0.890 0.890 0.000 6 0 no 0.005 0 0
1 13 LYS QB 32 no 100.0 99.9 2.591 2.592 0.001 9 1 no 0.084 0 0
1 14 PRO QB 46 no 100.0 100.0 0.029 0.029 0.000 6 4 no 0.000 0 0
1 14 PRO QD 50 yes 100.0 99.9 1.709 1.710 0.001 4 4 no 0.064 0 0
1 15 SER QB 47 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 16 MET QB 27 no 100.0 100.0 0.835 0.835 0.000 10 1 no 0.000 0 0
1 17 LEU QB 13 no 93.3 16.8 1.273 7.568 6.295 15 4 no 0.424 0 0
1 17 LEU QD 1 yes 100.0 77.1 4.696 6.093 1.397 41 12 no 0.000 0 0
1 20 HIS QB 16 no 100.0 97.6 1.729 1.771 0.043 14 3 no 0.220 0 0
1 22 ARG QB 35 no 100.0 100.0 0.873 0.873 0.000 8 0 no 0.000 0 0
1 26 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 VAL QG 10 no 100.0 100.0 1.349 1.349 0.000 16 2 no 0.000 0 0
1 28 ARG QB 17 no 100.0 100.0 0.917 0.917 0.000 13 3 no 0.044 0 0
1 29 PRO QB 40 no 100.0 100.0 0.045 0.045 0.000 6 0 no 0.000 0 0
1 29 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 TYR QB 9 no 100.0 81.4 4.311 5.297 0.985 17 8 no 0.093 0 0
1 30 TYR QD 3 no 100.0 100.0 53.830 53.830 0.001 26 8 no 0.074 0 0
1 30 TYR QE 11 no 100.0 100.0 26.065 26.066 0.000 16 4 no 0.039 0 0
1 31 HIS QB 25 no 100.0 100.0 1.851 1.851 0.000 10 0 no 0.000 0 0
1 32 CYS QB 6 no 100.0 23.6 5.209 22.094 16.885 20 8 no 0.117 0 0
1 34 TYR QB 22 yes 100.0 85.7 1.605 1.873 0.268 12 2 yes 1.053 54 120
1 34 TYR QD 29 yes 100.0 72.8 5.007 6.880 1.873 10 3 no 0.009 0 0
1 34 TYR QE 45 yes 100.0 99.9 2.462 2.464 0.002 6 2 no 0.063 0 0
1 35 CYS QB 31 no 100.0 86.2 0.091 0.105 0.014 9 1 no 0.136 0 0
1 36 ASN QB 33 no 100.0 100.0 0.127 0.127 0.000 9 4 no 0.000 0 0
1 36 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 37 PHE QB 18 no 100.0 100.0 3.779 3.780 0.001 13 5 no 0.080 0 0
1 37 PHE QD 44 yes 100.0 99.9 3.809 3.813 0.003 6 2 no 0.123 0 0
1 37 PHE QE 52 yes 100.0 100.0 5.658 5.658 0.000 1 0 no 0.000 0 0
1 38 SER QB 21 no 100.0 99.8 1.151 1.153 0.002 12 2 no 0.106 0 0
1 39 PHE QB 5 no 100.0 91.7 1.384 1.509 0.125 24 14 no 0.149 0 0
1 39 PHE QD 15 yes 100.0 100.0 31.468 31.468 0.000 15 7 no 0.000 0 0
1 39 PHE QE 23 yes 100.0 100.0 41.488 41.489 0.002 12 6 no 0.081 0 0
1 40 LYS QB 20 no 100.0 99.4 1.349 1.357 0.008 12 1 no 0.111 0 0
1 42 LYS QB 30 no 100.0 100.0 1.054 1.054 0.000 10 4 no 0.057 0 0
1 44 ASN QB 12 no 76.7 10.9 0.461 4.223 3.762 16 7 no 0.086 0 0
1 44 ASN QD 36 no 13.3 99.1 0.008 0.008 0.000 8 2 no 0.047 0 0
1 45 LEU QB 14 no 100.0 88.2 5.633 6.387 0.754 15 7 no 0.107 0 0
1 45 LEU QD 2 no 100.0 94.9 5.107 5.379 0.272 32 14 no 0.000 0 0
1 48 HIS QB 7 no 100.0 96.7 0.126 0.130 0.004 17 5 no 0.125 0 0
1 49 MET QB 28 no 100.0 100.0 1.862 1.862 0.000 10 2 no 0.000 0 0
1 50 LYS QB 34 no 46.7 100.0 0.012 0.012 0.000 8 0 no 0.012 0 0
1 54 HIS QB 24 no 100.0 98.2 0.825 0.840 0.015 11 3 no 0.227 0 0
1 56 LYS QB 51 no 6.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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