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 |
|
|
378700 |
1hi7   |
4930 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hi7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.408
_Stereo_assign_list.Total_e_high_states 96.603
_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 GLN QB 58 no 100.0 100.0 0.371 0.371 0.000 5 1 no 0.000 0 0
1 5 GLU QB 57 no 70.0 100.0 0.035 0.035 0.000 5 1 no 0.000 0 0
1 5 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 CYS QB 32 no 80.0 100.0 0.498 0.498 0.000 7 0 no 0.022 0 0
1 9 VAL QG 4 no 100.0 100.0 12.660 12.660 0.000 24 3 no 0.018 0 0
1 11 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 14 ARG QB 14 no 100.0 100.0 3.479 3.479 0.000 12 3 no 0.005 0 0
1 14 ARG QD 70 no 50.0 100.0 0.103 0.103 0.000 4 0 no 0.000 0 0
1 14 ARG QG 16 no 70.0 100.0 0.080 0.080 0.000 12 5 no 0.000 0 0
1 15 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 15 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 ASN QB 60 no 10.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 17 CYS QB 12 no 100.0 100.0 0.545 0.545 0.000 12 2 no 0.026 0 0
1 18 GLY QA 42 yes 100.0 100.0 3.543 3.543 0.000 6 3 no 0.027 0 0
1 19 PHE QB 40 no 100.0 100.0 1.007 1.007 0.000 6 1 no 0.003 0 0
1 20 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 52 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 21 GLY QA 69 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.142 0 0
1 22 VAL QG 2 no 100.0 77.7 5.627 7.243 1.615 25 5 no 0.015 0 0
1 24 PRO QD 86 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QB 28 no 100.0 100.0 0.187 0.187 0.000 8 0 no 0.000 0 0
1 26 GLN QE 80 no 10.0 100.0 0.061 0.061 0.000 3 1 no 0.000 0 0
1 27 CYS QB 22 no 100.0 100.0 0.484 0.484 0.000 10 1 no 0.000 0 0
1 29 ASN QD 97 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 31 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 51 no 100.0 100.0 0.182 0.182 0.000 5 0 no 0.000 0 0
1 33 CYS QB 20 no 100.0 100.0 1.338 1.338 0.000 10 0 no 0.007 0 0
1 34 PHE QB 27 no 100.0 10.4 0.000 0.000 0.000 8 0 no 0.008 0 0
1 35 ASP QB 50 no 60.0 100.0 0.026 0.026 0.000 5 0 no 0.002 0 0
1 36 ASP QB 31 no 60.0 100.0 0.070 0.070 0.000 7 0 no 0.001 0 0
1 38 VAL QG 24 no 100.0 100.0 1.821 1.821 0.000 10 3 no 0.005 0 0
1 40 GLY QA 96 yes 100.0 100.0 0.544 0.544 0.000 1 0 no 0.002 0 0
1 41 VAL QG 6 no 100.0 100.0 2.998 2.998 0.000 23 9 no 0.006 0 0
1 42 PRO QB 35 no 100.0 100.0 0.319 0.319 0.000 7 1 no 0.000 0 0
1 42 PRO QD 18 no 100.0 100.0 2.199 2.199 0.000 11 8 no 0.005 0 0
1 43 TRP QB 10 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.010 0 0
1 44 CYS QB 8 no 100.0 90.6 4.026 4.443 0.417 14 6 no 0.000 0 0
1 45 PHE QB 56 no 10.0 96.9 0.000 0.000 0.000 5 1 no 0.005 0 0
1 46 TYR QB 49 no 100.0 100.0 0.443 0.443 0.000 5 0 no 0.000 0 0
1 47 PRO QB 38 no 100.0 100.0 1.553 1.553 0.001 6 0 no 0.074 0 0
1 47 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 50 ILE QG 48 no 100.0 100.0 0.712 0.712 0.000 5 0 no 0.044 0 0
1 51 ASP QB 85 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 52 VAL QG 78 no 40.0 100.0 0.200 0.200 0.000 3 0 no 0.000 0 0
1 58 CYS QB 74 no 10.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 59 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 3 GLN QB 55 no 100.0 100.0 0.367 0.367 0.000 5 1 no 0.000 0 0
2 5 GLU QB 54 no 40.0 100.0 0.015 0.015 0.000 5 1 no 0.000 0 0
2 5 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 7 CYS QB 30 no 80.0 100.0 0.663 0.663 0.000 7 0 no 0.019 0 0
2 9 VAL QG 3 no 100.0 100.0 10.354 10.354 0.000 24 3 no 0.008 0 0
2 11 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 12 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.001 0 0
2 14 ARG QB 13 no 100.0 100.0 3.856 3.856 0.000 12 3 no 0.009 0 0
2 14 ARG QD 66 no 60.0 100.0 0.111 0.111 0.000 4 0 no 0.000 0 0
2 14 ARG QG 15 no 50.0 100.0 0.022 0.022 0.000 12 5 no 0.000 0 0
2 15 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 15 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 16 ASN QB 59 no 20.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 17 CYS QB 11 no 100.0 100.0 0.804 0.804 0.000 12 2 no 0.020 0 0
2 18 GLY QA 41 yes 100.0 100.0 3.784 3.785 0.000 6 3 no 0.027 0 0
2 19 PHE QB 39 no 100.0 100.0 1.380 1.380 0.000 6 1 no 0.000 0 0
2 20 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 21 GLY QA 65 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.154 0 0
2 22 VAL QG 1 no 100.0 72.3 4.365 6.038 1.673 25 5 no 0.013 0 0
2 24 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 GLN QB 26 no 100.0 100.0 0.180 0.180 0.000 8 0 no 0.000 0 0
2 26 GLN QE 79 no 30.0 100.0 0.090 0.090 0.000 3 1 no 0.005 0 0
2 27 CYS QB 21 no 100.0 100.0 0.412 0.412 0.000 10 1 no 0.008 0 0
2 29 ASN QD 94 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
2 31 GLY QA 64 yes 100.0 100.0 2.145 2.145 0.000 4 0 no 0.024 0 0
2 32 CYS QB 46 no 100.0 100.0 0.275 0.275 0.000 5 0 no 0.000 0 0
2 33 CYS QB 19 no 100.0 100.0 1.267 1.267 0.000 10 0 no 0.026 0 0
2 34 PHE QB 25 no 80.0 100.0 0.188 0.188 0.000 8 0 no 0.006 0 0
2 35 ASP QB 45 no 70.0 100.0 0.130 0.130 0.000 5 0 no 0.006 0 0
2 36 ASP QB 29 no 30.0 100.0 0.055 0.055 0.000 7 0 no 0.004 0 0
2 38 VAL QG 23 no 100.0 100.0 1.622 1.622 0.000 10 3 no 0.000 0 0
2 40 GLY QA 93 yes 100.0 100.0 0.550 0.550 0.000 1 0 no 0.000 0 0
2 41 VAL QG 5 no 100.0 100.0 3.629 3.629 0.000 23 9 no 0.009 0 0
2 42 PRO QB 33 no 100.0 100.0 0.349 0.349 0.000 7 1 no 0.000 0 0
2 42 PRO QD 17 no 100.0 100.0 2.372 2.372 0.000 11 8 no 0.000 0 0
2 43 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.004 0 0
2 44 CYS QB 7 no 100.0 87.8 5.052 5.752 0.700 14 6 no 0.000 0 0
2 45 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 46 TYR QB 44 no 100.0 100.0 0.391 0.391 0.000 5 0 no 0.000 0 0
2 47 PRO QB 37 no 100.0 100.0 1.666 1.666 0.000 6 0 no 0.004 0 0
2 47 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 50 ILE QG 43 no 100.0 100.0 0.751 0.751 0.000 5 0 no 0.010 0 0
2 51 ASP QB 81 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 VAL QG 77 no 50.0 100.0 0.214 0.214 0.000 3 0 no 0.000 0 0
2 58 CYS QB 71 no 10.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
2 59 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 59 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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