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 |
|
|
615613 |
2nc2   |
26001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nc2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 23.6
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 21.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.158
_Stereo_assign_list.Total_e_high_states 134.424
_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 PHE QB 35 no 100.0 99.7 3.388 3.398 0.010 8 1 no 0.134 0 0
1 3 GLY QA 43 no 100.0 99.7 3.069 3.079 0.010 6 1 no 0.124 0 0
1 4 GLY QA 10 yes 95.0 86.1 1.181 1.371 0.191 17 5 yes 1.118 2 3
1 5 GLU QB 42 no 85.0 83.6 5.619 6.718 1.099 6 0 yes 1.921 9 9
1 5 GLU QG 31 no 85.0 71.7 0.419 0.584 0.166 9 1 no 0.320 0 0
1 6 CYS QB 14 no 100.0 99.3 4.124 4.154 0.030 16 6 no 0.148 0 0
1 7 SER QB 7 no 70.0 12.7 0.085 0.671 0.586 19 4 no 0.747 0 7
1 8 LEU QB 8 yes 100.0 99.5 3.082 3.098 0.015 18 4 no 0.132 0 0
1 8 LEU QD 3 no 100.0 86.2 16.696 19.376 2.680 33 12 yes 1.408 3 7
1 9 LYS QB 37 no 40.0 17.8 0.105 0.586 0.481 7 0 no 0.779 0 24
1 9 LYS QG 41 no 70.0 93.2 0.068 0.073 0.005 6 0 no 0.611 0 4
1 10 HIS QB 21 yes 100.0 99.2 0.855 0.862 0.007 13 4 no 0.259 0 0
1 11 ASN QB 30 no 70.0 84.3 2.148 2.548 0.400 10 7 no 0.168 0 0
1 11 ASN QD 4 no 30.0 19.5 0.272 1.398 1.126 25 14 yes 1.049 1 21
1 13 CYS QB 16 no 100.0 99.6 0.076 0.076 0.000 16 8 no 0.008 0 0
1 15 TYR QB 22 no 100.0 99.6 2.272 2.282 0.010 12 6 no 0.209 0 0
1 18 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 GLY QA 44 yes 100.0 99.9 0.609 0.610 0.001 6 2 no 0.097 0 0
1 21 ASN QB 26 no 95.0 90.8 2.135 2.351 0.216 11 3 yes 1.008 1 3
1 21 ASN QD 25 no 60.0 49.8 0.068 0.137 0.069 11 3 no 0.396 0 0
1 22 HIS QB 13 yes 100.0 99.6 0.492 0.494 0.002 16 4 no 0.043 0 0
1 24 VAL QG 2 no 90.0 89.8 2.923 3.253 0.330 40 16 yes 1.033 2 5
1 25 ASN QB 34 yes 100.0 99.7 4.419 4.432 0.013 9 2 no 0.208 0 0
1 25 ASN QD 18 no 100.0 48.5 0.610 1.256 0.646 15 7 yes 1.031 2 11
1 26 CYS QB 6 no 100.0 80.7 1.973 2.446 0.473 20 11 no 0.255 0 0
1 27 GLY QA 53 yes 100.0 100.0 0.839 0.839 0.000 2 1 no 0.000 0 0
1 28 SER QB 36 no 85.0 94.6 0.682 0.721 0.039 7 0 no 0.860 0 1
1 31 ASN QB 28 no 100.0 99.5 0.506 0.508 0.003 10 3 no 0.059 0 0
1 31 ASN QD 9 yes 100.0 100.0 0.602 0.602 0.000 17 5 no 0.017 0 0
1 32 LYS QB 27 no 100.0 100.0 1.496 1.496 0.000 10 0 no 0.000 0 0
1 33 LYS QB 15 no 100.0 99.8 8.856 8.876 0.021 16 8 no 0.201 0 0
1 33 LYS QD 48 no 95.0 95.0 1.244 1.310 0.065 4 3 no 0.828 0 2
1 34 CYS QB 5 no 100.0 40.1 0.916 2.288 1.371 20 7 no 0.828 0 1
1 35 LYS QB 38 no 100.0 66.0 1.545 2.341 0.796 7 3 no 0.250 0 0
1 35 LYS QD 51 no 60.0 70.7 0.181 0.256 0.075 3 1 no 0.620 0 1
1 35 LYS QG 29 yes 85.0 75.3 2.030 2.695 0.666 10 6 yes 1.194 3 3
1 38 ARG QD 45 no 40.0 10.9 0.070 0.643 0.573 5 0 yes 1.323 5 12
1 38 ARG QG 40 no 55.0 15.0 0.079 0.524 0.445 6 0 yes 1.365 5 11
1 39 HIS QB 20 no 100.0 99.1 2.024 2.042 0.017 13 1 no 0.281 0 0
1 40 HIS QB 39 yes 85.0 85.1 0.334 0.392 0.058 6 0 no 0.543 0 3
1 41 CYS QB 24 yes 100.0 99.9 2.850 2.852 0.002 11 3 no 0.122 0 0
1 43 TYR QB 12 no 100.0 99.5 3.323 3.338 0.015 17 7 no 0.160 0 0
1 43 TYR QD 55 no 35.0 92.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 44 ASP QB 19 no 80.0 89.3 1.714 1.918 0.205 14 2 no 0.821 0 9
1 46 HIS QB 47 no 100.0 100.0 0.818 0.818 0.000 4 0 no 0.039 0 0
1 47 HIS QB 46 no 5.0 100.0 0.028 0.028 0.000 5 1 no 0.000 0 0
1 48 LYS QB 49 no 100.0 99.6 1.568 1.574 0.006 3 0 no 0.165 0 0
1 49 ARG QD 50 no 50.0 21.4 0.038 0.176 0.138 3 1 no 0.709 0 5
1 50 VAL QG 1 no 100.0 97.2 14.910 15.347 0.437 40 14 no 0.208 0 0
1 51 ASP QB 17 no 75.0 58.0 2.930 5.054 2.124 15 0 yes 1.925 15 17
1 52 CYS QB 11 yes 100.0 99.4 9.614 9.669 0.055 17 6 no 0.255 0 0
1 53 GLN QE 23 no 60.0 31.9 0.645 2.022 1.377 12 7 yes 1.560 8 23
1 53 GLN QG 33 yes 95.0 86.0 0.605 0.703 0.099 9 2 no 0.462 0 0
1 55 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 32 no 100.0 96.3 0.136 0.142 0.005 9 2 no 0.085 0 0
stop_
save_
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