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 |
|
|
485326 |
2k2i   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 19.7
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 72.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 65.874
_Stereo_assign_list.Total_e_high_states 124.031
_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 15 LYS QB 42 no 66.7 80.8 0.532 0.659 0.126 4 0 yes 0.952 0 15
1 18 LYS QB 60 no 93.3 93.2 0.219 0.235 0.016 2 0 no 0.296 0 0
1 19 LEU QB 20 yes 80.0 24.5 0.874 3.565 2.692 8 4 yes 1.614 24 60
1 19 LEU QD 45 yes 100.0 87.8 2.435 2.773 0.339 4 2 yes 1.023 4 20
1 20 PHE QB 4 no 60.0 7.2 0.315 4.400 4.084 20 4 yes 1.711 42 54
1 21 ASP QB 19 no 80.0 70.7 1.710 2.419 0.709 8 2 yes 1.391 3 16
1 22 ASP QB 51 no 66.7 40.6 0.243 0.598 0.355 3 0 yes 1.095 1 14
1 23 ASP QB 41 no 73.3 36.2 0.310 0.855 0.545 4 0 yes 1.324 1 23
1 26 GLY QA 13 no 100.0 0.0 0.000 0.228 0.228 10 0 no 0.562 0 6
1 27 LYS QB 12 no 86.7 45.8 1.334 2.910 1.577 10 0 yes 1.676 9 18
1 28 ILE QG 2 yes 100.0 29.3 1.332 4.548 3.215 26 6 yes 1.677 17 38
1 30 PHE QB 15 no 100.0 94.9 0.834 0.879 0.044 9 0 no 0.638 0 1
1 31 LYS QB 40 no 53.3 29.5 0.095 0.321 0.226 4 0 no 0.763 0 11
1 32 ASN QB 27 yes 93.3 81.7 2.209 2.703 0.495 6 0 yes 1.329 2 9
1 33 LEU QD 3 no 53.3 21.0 0.870 4.143 3.273 21 5 yes 1.722 21 57
1 34 LYS QD 26 no 66.7 36.6 0.391 1.068 0.678 6 0 yes 1.014 1 16
1 35 ARG QB 59 no 60.0 66.2 0.381 0.575 0.195 2 0 no 0.781 0 5
1 36 VAL QG 5 yes 80.0 31.8 0.564 1.774 1.211 18 5 yes 1.574 7 18
1 39 GLU QB 31 no 80.0 59.8 1.201 2.009 0.808 5 0 yes 0.970 0 22
1 40 LEU QD 30 no 80.0 53.3 0.534 1.003 0.468 5 0 yes 1.258 2 9
1 41 GLY QA 39 no 100.0 0.0 0.000 0.278 0.278 4 0 yes 0.590 0 11
1 42 GLU QB 43 yes 80.0 39.0 0.474 1.214 0.740 4 1 no 0.747 0 9
1 44 LEU QB 23 no 60.0 64.6 1.178 1.824 0.646 7 2 yes 1.557 12 23
1 44 LEU QD 9 no 46.7 22.7 0.539 2.378 1.839 12 4 yes 2.593 15 24
1 46 ASP QB 18 yes 93.3 77.2 1.762 2.283 0.521 8 0 yes 1.197 1 7
1 47 GLU QB 38 yes 86.7 29.3 0.345 1.177 0.832 4 0 yes 1.946 3 11
1 47 GLU QG 58 no 0.0 0.0 0.000 0.454 0.454 2 0 yes 0.969 0 15
1 48 GLU QB 57 no 66.7 64.7 0.453 0.700 0.247 2 0 yes 1.052 1 4
1 48 GLU QG 56 no 66.7 13.8 0.053 0.384 0.331 2 0 yes 1.026 1 11
1 49 LEU QB 55 no 93.3 63.9 0.256 0.401 0.145 2 0 no 0.676 0 3
1 49 LEU QD 8 no 53.3 1.8 0.034 1.832 1.798 13 1 yes 1.827 7 24
1 50 GLN QB 14 yes 100.0 81.8 3.363 4.111 0.749 9 0 yes 1.609 3 12
1 51 GLU QB 37 no 73.3 57.5 0.527 0.916 0.389 4 0 yes 0.989 0 28
1 51 GLU QG 50 no 40.0 5.6 0.025 0.442 0.417 3 0 yes 0.707 0 16
1 52 MET QB 16 no 73.3 26.5 0.534 2.012 1.478 9 4 yes 1.769 13 45
1 53 ILE QG 11 yes 100.0 95.6 1.479 1.547 0.067 10 0 no 0.446 0 0
1 54 ASP QB 36 no 93.3 91.3 0.705 0.772 0.067 4 0 no 0.508 0 1
1 55 GLU QB 49 no 73.3 3.2 0.002 0.058 0.056 3 0 no 0.586 0 1
1 55 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 22 yes 86.7 51.0 0.382 0.749 0.367 7 2 yes 1.420 1 19
1 58 ARG QB 35 no 73.3 58.3 0.833 1.430 0.597 4 0 yes 1.493 6 31
1 59 ASP QB 48 no 53.3 21.4 0.154 0.717 0.563 3 0 yes 0.960 0 20
1 60 GLY QA 29 no 46.7 15.5 0.068 0.440 0.372 5 0 yes 1.052 1 13
1 61 ASP QB 34 no 53.3 10.9 0.137 1.252 1.115 4 0 yes 1.598 10 14
1 62 GLY QA 28 no 66.7 71.3 0.161 0.226 0.065 5 0 no 0.481 0 0
1 63 GLU QG 21 no 60.0 19.5 0.996 5.114 4.119 7 0 yes 2.324 23 46
1 64 VAL QG 1 no 100.0 49.2 4.601 9.343 4.742 29 3 yes 1.796 25 49
1 65 SER QB 17 no 80.0 70.2 1.504 2.142 0.638 8 0 no 0.898 0 15
1 66 GLU QG 47 no 73.3 83.8 0.126 0.150 0.024 3 0 no 0.646 0 3
1 69 PHE QB 7 no 100.0 91.0 2.417 2.656 0.239 15 1 no 0.644 0 3
1 70 LEU QB 33 no 86.7 79.1 1.234 1.560 0.326 4 0 yes 1.326 2 4
1 71 ARG QB 53 no 73.3 57.8 0.248 0.429 0.181 2 0 yes 0.733 0 16
1 73 MET QG 25 yes 80.0 42.2 0.266 0.629 0.363 6 0 no 0.830 0 9
1 79 TYR QB 24 no 46.7 36.7 0.154 0.421 0.266 6 0 yes 1.071 2 7
2 11 LEU QB 46 no 100.0 69.7 0.773 1.108 0.335 3 0 no 0.769 0 6
2 11 LEU QD 6 no 93.3 44.3 9.457 21.358 11.901 17 9 yes 2.820 42 63
2 13 ARG QB 61 no 60.0 27.3 1.171 4.291 3.120 1 1 yes 2.608 9 13
2 15 LEU QB 44 no 86.7 83.6 1.191 1.425 0.234 4 2 yes 1.692 11 13
2 16 GLN QB 32 no 86.7 50.0 1.054 2.107 1.053 4 0 yes 1.146 3 22
2 18 TRP QB 52 no 60.0 20.6 0.257 1.249 0.993 2 0 yes 1.344 10 17
2 19 VAL QG 10 no 86.7 59.9 2.865 4.787 1.921 10 0 yes 1.844 9 22
stop_
save_
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