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 |
|
|
429770 |
2jms   |
15058 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jms
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 28.1
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 15.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.755
_Stereo_assign_list.Total_e_high_states 125.467
_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 ASP QB 54 no 60.0 40.3 0.390 0.968 0.578 5 2 yes 1.294 6 8
1 3 PRO QB 27 no 100.0 100.0 1.962 1.962 0.001 9 0 no 0.081 0 0
1 3 PRO QD 53 no 100.0 94.4 1.272 1.348 0.076 5 2 no 0.489 0 0
1 3 PRO QG 60 no 25.0 96.5 0.012 0.013 0.000 3 0 no 0.069 0 0
1 4 GLU QB 51 no 100.0 99.7 2.015 2.021 0.006 5 0 no 0.091 0 0
1 5 GLU QB 28 no 60.0 8.1 0.016 0.195 0.179 9 1 no 0.570 0 7
1 5 GLU QG 52 no 65.0 94.5 0.286 0.303 0.017 5 1 no 0.174 0 0
1 6 HIS QB 10 no 100.0 75.8 4.046 5.340 1.295 13 4 no 0.096 0 0
1 9 PRO QB 43 yes 95.0 98.6 0.485 0.492 0.007 7 4 no 0.096 0 0
1 9 PRO QD 41 no 100.0 99.7 0.233 0.234 0.001 7 0 no 0.063 0 0
1 9 PRO QG 59 yes 100.0 99.8 2.348 2.352 0.004 3 0 no 0.103 0 0
1 10 ASN QB 31 no 45.0 38.9 0.216 0.554 0.339 9 3 no 0.933 0 12
1 10 ASN QD 32 yes 95.0 92.7 0.741 0.799 0.058 9 4 no 0.388 0 0
1 12 ASN QB 57 no 85.0 79.3 0.080 0.100 0.021 4 1 no 0.579 0 1
1 12 ASN QD 62 no 65.0 88.6 0.695 0.784 0.089 2 1 yes 1.270 11 12
1 13 CYS QB 23 no 95.0 98.1 0.921 0.939 0.018 10 4 no 0.364 0 0
1 14 ASP QB 50 no 50.0 75.3 0.545 0.724 0.179 5 0 yes 1.746 5 8
1 15 TYR QB 8 no 100.0 99.9 2.602 2.605 0.004 13 2 no 0.075 0 0
1 17 ASN QB 46 no 85.0 82.9 0.409 0.493 0.085 6 1 no 0.592 0 3
1 17 ASN QD 49 no 100.0 98.0 2.945 3.006 0.061 6 3 no 0.592 0 3
1 19 GLN QB 56 yes 100.0 99.6 0.228 0.229 0.001 4 1 no 0.083 0 0
1 19 GLN QE 48 yes 100.0 94.5 0.351 0.371 0.021 6 3 no 0.361 0 0
1 19 GLN QG 40 no 60.0 12.3 0.058 0.473 0.415 8 4 no 0.575 0 1
1 20 ASP QB 9 no 100.0 99.5 3.434 3.450 0.016 13 4 no 0.094 0 0
1 23 ASP QB 6 yes 100.0 97.0 1.685 1.736 0.051 14 3 no 0.123 0 0
1 24 TYR QB 29 no 100.0 98.7 0.436 0.442 0.006 9 2 no 0.093 0 0
1 25 CYS QB 26 yes 90.0 91.4 0.611 0.669 0.058 9 0 no 0.667 0 1
1 27 ASN QB 24 no 70.0 88.5 0.606 0.685 0.078 10 7 no 0.974 0 9
1 27 ASN QD 21 yes 100.0 73.7 2.930 3.974 1.044 11 6 yes 1.595 8 15
1 28 TYR QB 39 yes 100.0 99.9 3.458 3.462 0.004 8 2 no 0.083 0 0
1 29 ILE QG 4 no 80.0 19.4 0.613 3.159 2.546 16 4 yes 1.697 18 45
1 30 VAL QG 30 no 55.0 56.2 1.995 3.552 1.558 9 3 yes 1.360 3 22
1 31 ASN QB 13 no 100.0 96.4 0.087 0.090 0.003 12 2 no 0.104 0 0
1 31 ASN QD 1 no 100.0 99.9 4.027 4.031 0.005 19 7 no 0.083 0 0
1 33 SER QB 55 no 50.0 48.0 0.038 0.079 0.041 4 0 no 0.521 0 1
1 34 CYS QB 15 no 100.0 92.2 6.477 7.023 0.546 12 4 yes 1.267 5 12
1 35 GLY QA 35 no 100.0 99.2 0.575 0.579 0.005 8 0 no 0.096 0 0
1 36 GLU QB 38 no 100.0 99.8 5.456 5.464 0.008 8 2 no 0.088 0 0
1 37 ILE QG 44 no 100.0 93.8 0.042 0.045 0.003 6 0 no 0.371 0 0
1 38 CYS QB 25 no 100.0 99.7 1.814 1.820 0.006 9 0 no 0.078 0 0
1 39 CYS QB 14 no 100.0 98.7 0.569 0.576 0.007 12 3 no 0.086 0 0
1 40 ASN QB 18 yes 100.0 97.5 0.352 0.361 0.009 11 3 no 0.083 0 0
1 40 ASN QD 7 no 100.0 98.8 3.757 3.801 0.044 14 6 no 0.093 0 0
1 41 ASP QB 17 yes 85.0 82.9 2.347 2.831 0.483 11 1 yes 1.592 3 6
1 42 CYS QB 16 yes 100.0 99.8 4.101 4.109 0.008 11 0 no 0.096 0 0
1 43 PHE QB 37 yes 100.0 99.8 5.453 5.462 0.008 8 2 no 0.088 0 0
1 44 ASP QB 34 no 60.0 49.0 0.158 0.322 0.164 8 0 no 0.695 0 5
1 45 GLU QB 33 no 65.0 43.0 0.013 0.031 0.018 8 0 no 0.296 0 0
1 47 GLY QA 19 yes 100.0 96.7 5.229 5.408 0.179 11 4 no 0.088 0 0
1 49 GLY QA 47 no 100.0 99.9 3.472 3.476 0.005 6 2 no 0.079 0 0
1 52 ARG QB 12 no 100.0 99.0 3.088 3.118 0.030 12 1 no 0.113 0 0
1 52 ARG QG 3 no 100.0 98.0 0.704 0.718 0.014 16 4 no 0.080 0 0
1 52 ARG QH2 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 GLN QB 2 yes 100.0 99.6 2.892 2.904 0.012 16 0 no 0.103 0 0
1 54 GLN QE 42 no 100.0 98.9 1.051 1.063 0.011 7 2 no 0.101 0 0
1 56 PHE QB 22 no 100.0 95.9 4.339 4.527 0.188 10 2 no 0.104 0 0
1 57 GLY QA 61 yes 100.0 98.3 0.181 0.184 0.003 3 1 no 0.097 0 0
1 58 ASN QB 20 yes 100.0 99.4 3.322 3.343 0.021 11 5 no 0.110 0 0
1 58 ASN QD 5 yes 100.0 65.7 4.823 7.343 2.520 16 7 no 0.589 0 1
1 59 SER QB 58 no 40.0 67.6 0.456 0.675 0.219 4 2 no 0.949 0 3
1 60 CYS QB 11 no 100.0 89.8 6.535 7.275 0.740 13 6 yes 1.256 2 4
1 61 LEU QD 36 no 50.0 38.6 0.058 0.151 0.093 8 1 no 0.760 0 2
1 62 ASN QB 45 no 60.0 44.9 0.400 0.893 0.492 6 1 yes 1.626 10 11
1 62 ASN QD 63 no 55.0 82.7 0.273 0.330 0.057 2 2 no 0.760 0 2
stop_
save_
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