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 |
|
|
500041 |
2l6b   |
17306 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.598
_Stereo_assign_list.Total_e_high_states 143.275
_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 8 ASP QB 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 9 GLY QA 60 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.273 0 0
1 10 ASN QB 64 no 35.0 52.6 0.036 0.068 0.032 1 0 no 0.346 0 0
1 12 PRO QD 26 no 100.0 99.8 1.797 1.802 0.004 7 0 no 0.195 0 0
1 12 PRO QG 28 no 100.0 95.9 1.097 1.143 0.046 7 1 no 0.499 0 0
1 13 LEU QB 22 no 90.0 53.6 0.726 1.355 0.629 8 2 yes 1.549 3 14
1 13 LEU QD 37 no 100.0 0.0 0.000 0.458 0.458 6 2 yes 1.530 1 13
1 14 HIS QB 49 no 60.0 77.9 0.076 0.098 0.022 3 0 no 0.305 0 0
1 15 ASN QB 63 no 35.0 57.3 0.071 0.125 0.053 1 0 no 0.439 0 0
1 18 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 58 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.388 0 0
1 20 GLY QA 30 no 95.0 98.4 2.238 2.273 0.036 7 2 no 0.482 0 0
1 21 HIS QB 7 no 35.0 52.4 0.052 0.100 0.048 13 0 no 0.538 0 1
1 28 LEU QB 19 no 95.0 75.0 0.971 1.295 0.324 8 1 no 0.969 0 9
1 28 LEU QD 5 no 95.0 91.1 8.155 8.951 0.796 15 2 yes 1.054 4 18
1 29 LEU QB 57 no 100.0 0.0 0.000 0.219 0.219 2 0 no 0.903 0 5
1 31 LYS QB 25 no 100.0 65.2 1.113 1.708 0.595 7 0 no 0.995 0 17
1 32 GLY QA 39 no 90.0 79.4 0.088 0.111 0.023 5 0 no 0.218 0 0
1 35 VAL QG 12 no 50.0 19.2 0.051 0.267 0.216 12 4 no 0.653 0 6
1 36 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.145 0 0
1 38 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 SER QB 34 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.136 0 0
1 40 LYS QB 38 no 95.0 94.1 1.625 1.726 0.102 5 0 no 0.944 0 3
1 41 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 2 no 100.0 95.7 2.333 2.438 0.105 19 2 no 0.518 0 2
1 43 ASN QB 51 no 30.0 34.5 0.021 0.060 0.040 3 2 no 0.416 0 0
1 46 LEU QB 46 no 0.0 0.0 0.000 0.342 0.342 4 0 no 0.816 0 11
1 46 LEU QD 24 no 85.0 29.9 0.197 0.659 0.463 7 0 yes 1.352 3 11
1 48 LEU QB 14 no 100.0 96.4 3.537 3.670 0.133 10 1 no 0.599 0 2
1 48 LEU QD 11 no 100.0 98.9 7.810 7.897 0.086 12 3 no 0.462 0 0
1 51 LYS QB 15 no 100.0 90.6 2.424 2.677 0.253 10 2 no 0.945 0 9
1 51 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 52 ASN QB 33 no 0.0 0.0 0.000 0.127 0.127 6 0 no 0.530 0 1
1 53 GLY QA 27 no 100.0 99.7 0.607 0.609 0.002 7 1 no 0.094 0 0
1 54 HIS QB 8 no 100.0 89.5 1.142 1.277 0.135 13 1 no 0.587 0 4
1 57 ILE QG 3 no 100.0 94.4 5.376 5.694 0.319 19 3 yes 1.376 2 5
1 58 VAL QG 4 no 100.0 99.5 26.876 27.007 0.132 16 0 no 0.800 0 1
1 60 LEU QB 18 no 100.0 96.6 2.316 2.398 0.082 9 0 no 0.440 0 0
1 61 LEU QB 35 no 90.0 79.7 1.366 1.715 0.349 6 1 yes 1.083 3 8
1 61 LEU QD 40 no 90.0 95.2 2.322 2.440 0.117 5 1 no 0.940 0 3
1 62 LEU QB 45 no 0.0 0.0 0.000 0.031 0.031 4 0 no 0.289 0 0
1 64 LYS QB 16 no 0.0 0.0 0.000 0.081 0.081 10 4 no 0.438 0 0
1 65 GLY QA 53 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.201 0 0
1 67 ASP QB 44 no 0.0 0.0 0.000 0.032 0.032 4 0 no 0.255 0 0
1 68 VAL QG 43 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.229 0 0
1 71 ARG QG 48 no 25.0 59.1 0.041 0.070 0.029 3 0 no 0.341 0 0
1 72 SER QB 42 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.338 0 0
1 74 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 75 GLY QA 13 no 100.0 92.5 0.645 0.697 0.052 11 0 no 0.754 0 1
1 76 ASN QB 32 no 70.0 85.0 0.197 0.232 0.035 6 0 no 0.379 0 0
1 79 GLU QB 21 no 100.0 87.8 2.286 2.605 0.319 8 2 no 0.718 0 11
1 79 GLU QG 36 no 100.0 0.0 0.000 0.041 0.041 6 2 no 0.474 0 0
1 80 HIS QB 17 no 55.0 32.8 0.100 0.305 0.205 9 0 no 0.866 0 4
1 81 LEU QB 29 no 100.0 91.4 2.656 2.905 0.249 7 2 no 0.813 0 9
1 83 LYS QG 47 no 0.0 0.0 0.000 0.078 0.078 4 2 no 0.806 0 1
1 85 ASN QB 23 no 70.0 63.3 0.561 0.886 0.325 7 0 no 0.739 0 10
1 86 GLY QA 31 no 100.0 82.6 0.317 0.383 0.067 6 0 no 0.351 0 0
1 87 HIS QB 6 no 100.0 94.7 4.481 4.732 0.251 14 2 yes 1.395 1 3
1 88 HIS QB 65 no 40.0 92.6 0.080 0.086 0.006 1 1 no 0.250 0 0
1 91 VAL QG 1 no 100.0 99.2 35.502 35.773 0.271 30 7 no 0.806 0 2
1 93 LEU QB 50 no 70.0 80.0 0.182 0.228 0.046 3 2 no 0.518 0 2
1 93 LEU QD 20 no 100.0 95.5 5.404 5.655 0.252 8 2 no 0.932 0 7
1 94 LEU QB 10 no 95.0 85.3 2.813 3.297 0.484 12 3 yes 1.846 3 5
1 94 LEU QD 9 no 100.0 92.8 3.990 4.300 0.310 13 4 yes 1.081 1 11
1 101 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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