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 |
|
|
458817 |
2knx   |
16482 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2knx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 67.209
_Stereo_assign_list.Total_e_high_states 305.738
_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 GLU QB 48 no 65.0 18.6 0.003 0.014 0.011 2 0 no 0.211 0 0
1 5 LYS QB 45 yes 100.0 99.5 0.339 0.341 0.002 5 2 no 0.188 0 0
1 5 LYS QG 43 no 90.0 72.4 0.039 0.054 0.015 6 3 no 0.636 0 2
1 7 CYS QB 27 yes 95.0 95.8 0.965 1.007 0.043 13 5 no 0.461 0 0
1 8 GLY QA 42 yes 100.0 73.8 0.393 0.533 0.140 6 3 no 0.406 0 0
1 9 PRO QB 41 yes 100.0 22.6 0.227 1.003 0.776 6 2 yes 0.886 0 20
1 12 PHE QB 26 yes 100.0 99.3 3.961 3.987 0.026 14 11 no 0.250 0 0
1 12 PHE QD 16 yes 100.0 99.3 45.974 46.316 0.342 22 11 no 0.425 0 0
1 12 PHE QE 12 yes 100.0 99.9 46.776 46.818 0.042 25 15 no 0.282 0 0
1 13 SER QB 24 yes 95.0 32.9 0.372 1.132 0.760 14 7 yes 1.647 6 8
1 14 CYS QB 11 no 40.0 0.5 0.011 2.266 2.254 28 16 no 0.972 0 5
1 15 PRO QB 37 no 100.0 51.4 0.071 0.139 0.068 8 3 no 0.420 0 0
1 15 PRO QD 17 yes 100.0 85.5 0.696 0.813 0.118 21 14 no 0.265 0 0
1 15 PRO QG 21 yes 100.0 77.5 0.140 0.180 0.041 17 10 no 0.420 0 0
1 16 GLY QA 40 no 100.0 94.3 0.020 0.021 0.001 6 1 no 0.535 0 1
1 19 VAL QG 13 no 100.0 95.0 17.670 18.598 0.928 24 9 no 0.726 0 1
1 20 CYS QB 25 no 35.0 84.4 0.652 0.773 0.120 14 8 yes 1.102 1 6
1 21 VAL QG 2 no 100.0 87.7 45.740 52.149 6.409 48 25 no 0.425 0 0
1 22 PRO QB 22 no 45.0 1.2 0.015 1.305 1.290 15 7 yes 0.890 0 29
1 22 PRO QD 47 no 75.0 86.8 0.018 0.020 0.003 4 3 no 0.146 0 0
1 22 PRO QG 46 no 65.0 96.6 0.027 0.028 0.001 5 3 no 0.112 0 0
1 23 GLU QB 31 yes 100.0 98.5 1.026 1.042 0.016 10 3 no 0.153 0 0
1 24 ARG QG 44 no 95.0 99.1 0.009 0.009 0.000 5 2 no 0.360 0 0
1 25 TRP QB 15 yes 90.0 96.3 0.573 0.595 0.022 22 8 no 0.234 0 0
1 26 LEU QB 9 yes 100.0 96.7 2.178 2.253 0.075 33 16 no 0.262 0 0
1 26 LEU QD 1 no 100.0 83.3 18.503 22.217 3.713 51 20 no 0.197 0 0
1 27 CYS QB 23 yes 90.0 29.6 0.592 2.000 1.407 15 8 yes 3.676 2 2
1 28 ASP QB 35 no 80.0 13.1 0.014 0.105 0.091 9 1 no 0.657 0 4
1 29 GLY QA 30 yes 100.0 85.2 0.154 0.181 0.027 10 1 no 0.176 0 0
1 30 ASP QB 39 yes 100.0 99.6 0.496 0.497 0.002 7 3 no 0.127 0 0
1 31 LYS QB 19 yes 100.0 95.5 2.417 2.531 0.114 18 11 no 0.433 0 0
1 31 LYS QG 10 yes 100.0 99.1 1.668 1.683 0.015 31 20 no 0.211 0 0
1 32 ASP QB 20 yes 100.0 98.7 0.940 0.953 0.012 17 8 no 0.237 0 0
1 33 CYS QB 5 yes 100.0 5.5 1.001 18.327 17.326 35 14 yes 0.867 0 10
1 35 ASP QB 36 no 90.0 94.8 0.047 0.049 0.003 9 2 no 0.459 0 0
1 36 GLY QA 4 yes 100.0 61.3 0.704 1.148 0.444 39 20 no 0.433 0 0
1 38 ASP QB 8 no 100.0 23.6 7.137 30.274 23.137 34 20 no 0.063 0 0
1 39 GLU QB 6 yes 100.0 95.4 2.387 2.502 0.115 35 22 no 0.289 0 0
1 39 GLU QG 3 no 95.0 64.7 0.679 1.050 0.371 39 17 no 0.443 0 0
1 40 SER QB 18 yes 100.0 93.3 1.219 1.306 0.087 19 3 no 0.344 0 0
1 41 ILE QG 14 no 35.0 29.3 0.042 0.143 0.101 22 2 no 0.660 0 3
1 44 GLY QA 32 yes 100.0 97.3 0.382 0.392 0.010 10 4 no 0.168 0 0
1 45 CYS QB 7 yes 85.0 33.6 1.173 3.496 2.323 34 17 yes 3.501 5 7
1 46 LEU QB 33 no 45.0 60.9 0.267 0.439 0.171 10 6 yes 1.434 1 1
1 46 LEU QD 28 no 100.0 77.7 0.736 0.947 0.212 11 7 no 0.168 0 0
1 47 TYR QB 34 no 80.0 55.8 0.065 0.116 0.051 10 7 no 0.239 0 0
1 47 TYR QD 38 no 95.0 93.4 14.472 15.492 1.020 8 6 yes 2.561 3 5
1 47 TYR QE 29 no 95.0 84.6 15.504 18.331 2.827 11 10 yes 2.620 7 7
1 48 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 ASN QD 49 no 5.0 23.0 0.038 0.163 0.126 2 2 no 0.000 0 0
stop_
save_
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