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 |
|
|
443485 |
2kes   |
16156 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kes
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 31.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 9.786
_Stereo_assign_list.Total_e_high_states 105.480
_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 3 VAL QG 43 no 86.7 96.6 3.528 3.653 0.125 5 2 no 0.700 0 4
1 4 GLU QB 65 no 80.0 15.9 0.020 0.127 0.107 2 0 no 0.693 0 3
1 4 GLU QG 58 no 80.0 56.0 0.046 0.083 0.036 3 0 no 0.481 0 0
1 6 CYS QB 38 no 100.0 100.0 0.003 0.003 0.000 6 2 no 0.167 0 0
1 7 MET QB 37 no 33.3 16.7 0.022 0.132 0.110 6 2 no 0.866 0 3
1 7 MET QG 57 no 33.3 84.7 0.337 0.398 0.061 3 0 no 0.415 0 0
1 8 SER QB 56 no 73.3 74.4 0.295 0.397 0.102 3 0 yes 1.464 3 6
1 9 LEU QB 34 no 93.3 95.9 0.578 0.602 0.024 6 1 no 0.489 0 0
1 9 LEU QD 31 no 100.0 99.9 1.994 1.996 0.002 7 3 no 0.150 0 0
1 11 SER QB 64 no 80.0 46.6 0.054 0.115 0.062 2 0 no 0.541 0 2
1 12 GLN QB 30 no 60.0 49.1 0.179 0.365 0.186 7 3 yes 0.638 0 9
1 12 GLN QG 45 no 86.7 41.8 0.074 0.176 0.102 5 3 no 0.669 0 2
1 13 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 21 no 100.0 98.5 3.725 3.780 0.055 8 1 no 0.708 0 2
1 15 LYS QB 29 yes 100.0 99.7 3.680 3.693 0.013 7 3 no 0.183 0 0
1 15 LYS QD 26 yes 100.0 46.7 1.473 3.157 1.683 7 2 no 0.183 0 0
1 15 LYS QE 69 no 80.0 17.7 0.010 0.055 0.045 2 1 no 0.708 0 2
1 15 LYS QG 68 no 100.0 99.9 0.016 0.016 0.000 2 1 no 0.011 0 0
1 16 LEU QB 63 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.299 0 0
1 16 LEU QD 47 no 100.0 100.0 0.893 0.893 0.000 4 0 no 0.000 0 0
1 18 LYS QB 16 yes 100.0 87.2 1.619 1.857 0.238 9 5 no 0.599 0 6
1 18 LYS QD 40 yes 100.0 100.0 2.622 2.624 0.001 6 3 no 0.054 0 0
1 18 LYS QE 44 no 66.7 46.4 0.999 2.153 1.153 5 3 yes 1.409 19 26
1 18 LYS QG 60 no 100.0 99.7 0.025 0.025 0.000 3 1 no 0.162 0 0
1 20 LEU QB 8 no 100.0 99.9 2.116 2.119 0.003 10 2 no 0.083 0 0
1 20 LEU QD 42 no 100.0 100.0 0.244 0.244 0.000 5 2 no 0.007 0 0
1 22 GLU QB 67 no 100.0 100.0 0.023 0.023 0.000 2 1 no 0.164 0 0
1 22 GLU QG 48 yes 100.0 100.0 0.416 0.416 0.000 4 1 no 0.000 0 0
1 23 GLN QB 55 yes 86.7 83.6 0.259 0.310 0.051 3 0 no 0.600 0 2
1 25 VAL QG 4 no 100.0 96.2 0.009 0.010 0.000 11 0 no 0.058 0 0
1 26 GLU QB 33 yes 100.0 95.8 0.117 0.122 0.005 6 1 no 0.083 0 0
1 26 GLU QG 28 no 100.0 99.8 1.301 1.304 0.003 7 3 no 0.091 0 0
1 27 ARG QB 10 no 100.0 75.0 0.412 0.549 0.137 10 4 no 0.068 0 0
1 27 ARG QD 11 yes 100.0 99.1 3.476 3.507 0.031 10 5 no 0.226 0 0
1 27 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 VAL QG 19 no 100.0 100.0 5.600 5.600 0.000 8 0 no 0.000 0 0
1 30 LEU QB 9 yes 100.0 100.0 0.856 0.856 0.000 10 3 no 0.000 0 0
1 30 LEU QD 6 no 100.0 79.1 5.319 6.728 1.409 11 4 no 0.000 0 0
1 31 GLN QB 18 no 100.0 98.7 0.426 0.432 0.006 8 0 no 0.087 0 0
1 31 GLN QG 24 yes 100.0 99.4 1.234 1.242 0.008 8 2 no 0.127 0 0
1 32 ASN QB 7 no 100.0 100.0 0.002 0.002 0.000 10 0 no 0.114 0 0
1 33 GLN QB 59 yes 100.0 100.0 0.553 0.553 0.000 3 1 no 0.000 0 0
1 33 GLN QG 46 no 60.0 82.0 2.087 2.546 0.458 4 0 yes 1.203 1 10
1 34 LEU QB 2 no 100.0 99.9 0.452 0.452 0.001 12 2 no 0.051 0 0
1 34 LEU QD 1 no 100.0 96.8 2.124 2.193 0.070 14 8 no 0.000 0 0
1 35 GLN QB 14 no 100.0 78.1 0.094 0.120 0.026 9 2 no 0.000 0 0
1 35 GLN QG 36 yes 93.3 92.5 0.448 0.485 0.036 6 2 no 0.348 0 0
1 36 GLN QB 23 no 66.7 16.1 0.026 0.164 0.137 8 2 no 0.396 0 0
1 36 GLN QG 52 no 80.0 65.1 0.086 0.133 0.046 4 2 no 0.732 0 2
1 37 PHE QB 5 yes 100.0 100.0 2.783 2.783 0.000 11 4 no 0.031 0 0
1 37 PHE QD 32 no 100.0 100.0 14.128 14.128 0.000 7 4 no 0.000 0 0
1 37 PHE QE 51 no 100.0 100.0 14.601 14.604 0.002 4 2 no 0.094 0 0
1 38 LEU QB 13 yes 100.0 88.5 0.168 0.190 0.022 9 2 no 0.174 0 0
1 38 LEU QD 35 no 100.0 100.0 1.134 1.134 0.000 6 2 no 0.000 0 0
1 39 GLU QB 54 yes 100.0 100.0 0.414 0.414 0.000 3 0 no 0.000 0 0
1 39 GLU QG 70 no 33.3 10.0 0.036 0.358 0.322 1 0 yes 1.215 2 5
1 41 GLN QB 17 yes 100.0 99.9 0.979 0.980 0.001 8 0 no 0.072 0 0
1 41 GLN QG 12 no 73.3 74.9 1.609 2.147 0.538 9 0 yes 1.623 11 23
1 42 LYS QB 53 no 93.3 71.4 0.090 0.126 0.036 3 0 no 0.398 0 0
1 42 LYS QD 50 no 93.3 79.7 0.297 0.372 0.076 4 2 no 0.814 0 2
1 42 LYS QE 61 no 60.0 63.6 0.177 0.278 0.101 3 2 no 0.797 0 10
1 42 LYS QG 3 yes 93.3 73.3 0.839 1.143 0.305 12 4 no 0.802 0 11
1 43 SER QB 25 yes 93.3 85.9 4.208 4.902 0.693 7 2 no 0.887 0 2
1 44 GLU QB 15 yes 100.0 73.4 1.184 1.613 0.429 9 3 no 0.887 0 1
1 44 GLU QG 39 yes 100.0 98.3 1.712 1.742 0.029 6 3 no 0.570 0 1
1 45 GLY QA 62 yes 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 46 LYS QB 22 no 93.3 99.4 0.757 0.762 0.005 8 2 no 0.100 0 0
1 46 LYS QD 49 no 40.0 37.3 0.358 0.958 0.601 4 2 yes 1.797 1 14
1 46 LYS QE 71 no 66.7 37.7 0.055 0.145 0.090 1 1 no 0.000 0 0
1 46 LYS QG 27 no 80.0 95.5 0.028 0.030 0.001 7 3 no 0.256 0 0
1 47 SER QB 41 yes 100.0 99.8 0.138 0.138 0.000 5 0 no 0.031 0 0
stop_
save_
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