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 |
|
|
551690 |
2llf   |
18046 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 19.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.933
_Stereo_assign_list.Total_e_high_states 137.219
_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 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 LEU QD 4 no 100.0 100.0 28.888 28.901 0.014 22 9 no 0.235 0 0
1 4 PHE QB 16 no 100.0 99.4 2.591 2.608 0.017 10 4 no 0.150 0 0
1 5 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 82 no 80.0 34.0 0.003 0.009 0.006 2 0 no 0.090 0 0
1 6 CYS QB 8 yes 100.0 86.7 1.456 1.679 0.223 13 3 no 0.482 0 0
1 7 SER QB 59 no 100.0 90.5 0.677 0.748 0.071 3 0 no 0.283 0 0
1 8 ASN QB 58 no 100.0 100.0 2.526 2.526 0.000 3 0 no 0.000 0 0
1 8 ASN QD 19 no 100.0 51.4 1.428 2.780 1.352 9 4 no 0.030 0 0
1 12 ARG QB 81 yes 100.0 100.0 1.736 1.736 0.000 2 0 no 0.000 0 0
1 12 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QG 80 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 13 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 18 yes 100.0 87.4 2.583 2.956 0.373 9 2 yes 0.588 0 10
1 14 LEU QD 24 no 100.0 100.0 0.908 0.908 0.000 7 2 no 0.000 0 0
1 17 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 7 no 100.0 100.0 0.602 0.602 0.000 13 0 no 0.000 0 0
1 21 PHE QB 11 no 100.0 98.5 5.464 5.548 0.084 12 2 no 0.316 0 0
1 23 GLN QB 77 yes 100.0 100.0 0.236 0.236 0.000 2 0 no 0.000 0 0
1 24 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 51 yes 100.0 100.0 1.732 1.732 0.000 4 0 no 0.000 0 0
1 26 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 50 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 27 ASP QB 49 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.033 0 0
1 29 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASP QB 57 no 100.0 98.6 3.648 3.699 0.051 3 0 no 0.191 0 0
1 31 VAL QG 1 no 100.0 92.6 11.077 11.962 0.885 35 9 no 0.139 0 0
1 32 TYR QB 28 no 100.0 51.1 0.960 1.880 0.920 6 2 yes 1.132 4 10
1 33 LEU QB 15 no 100.0 95.3 0.239 0.251 0.012 10 4 no 0.150 0 0
1 34 LEU QB 5 no 100.0 98.2 1.310 1.334 0.025 17 9 no 0.235 0 0
1 34 LEU QD 21 no 100.0 100.0 3.650 3.650 0.000 8 2 no 0.000 0 0
1 35 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 PHE QB 14 no 100.0 99.4 0.337 0.339 0.002 10 2 no 0.098 0 0
1 43 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 33 yes 100.0 100.0 0.802 0.802 0.000 5 0 no 0.000 0 0
1 46 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 12 no 100.0 86.7 3.061 3.529 0.468 12 3 no 0.277 0 0
1 50 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 23 yes 100.0 86.2 3.241 3.758 0.517 8 3 yes 0.732 0 10
1 52 GLU QB 27 no 100.0 50.2 0.006 0.012 0.006 6 0 no 0.099 0 0
1 52 GLU QG 55 no 100.0 97.3 0.805 0.827 0.022 4 2 no 0.179 0 0
1 53 LYS QB 60 no 100.0 100.0 3.192 3.192 0.000 3 1 no 0.000 0 0
1 53 LYS QG 36 no 100.0 100.0 0.010 0.010 0.000 5 4 no 0.139 0 0
1 54 GLU QB 32 yes 100.0 99.8 1.603 1.606 0.003 5 0 no 0.043 0 0
1 54 GLU QG 13 yes 100.0 62.6 0.627 1.002 0.374 11 1 yes 0.511 0 8
1 58 GLU QB 45 yes 100.0 100.0 3.919 3.919 0.000 4 0 no 0.020 0 0
1 58 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 44 yes 100.0 100.0 2.582 2.582 0.000 4 0 no 0.014 0 0
1 61 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 56 yes 100.0 100.0 2.323 2.323 0.000 3 0 no 0.026 0 0
1 63 TYR QB 26 no 100.0 100.0 0.409 0.409 0.000 6 0 no 0.000 0 0
1 64 LEU QB 6 yes 100.0 100.0 1.669 1.669 0.000 14 7 no 0.028 0 0
1 64 LEU QD 3 no 100.0 99.9 3.753 3.758 0.005 26 7 no 0.000 0 0
1 65 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 73 LEU QD 9 no 100.0 100.0 0.820 0.820 0.000 13 6 no 0.000 0 0
1 76 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 10 yes 100.0 85.1 1.689 1.985 0.296 12 0 yes 0.618 0 7
1 79 VAL QG 35 no 100.0 100.0 0.864 0.864 0.000 5 2 no 0.000 0 0
1 80 VAL QG 2 no 100.0 100.0 8.988 8.988 0.000 28 2 no 0.000 0 0
1 81 LYS QB 17 no 100.0 80.9 1.253 1.549 0.296 9 2 no 0.430 0 0
1 81 LYS QG 42 yes 100.0 95.6 1.079 1.129 0.050 4 0 no 0.367 0 0
1 83 GLY QA 87 no 100.0 95.1 2.493 2.621 0.128 1 1 no 0.367 0 0
1 84 PHE QB 22 no 100.0 99.7 2.501 2.509 0.008 8 3 no 0.166 0 0
1 87 PRO QG 54 no 100.0 95.5 4.117 4.310 0.193 4 1 no 0.428 0 0
1 89 PHE QB 25 no 100.0 93.5 0.378 0.404 0.026 6 0 no 0.199 0 0
1 92 TRP QB 20 yes 100.0 98.2 2.678 2.727 0.049 8 0 no 0.246 0 0
1 93 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 MET QG 41 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 96 TRP QB 40 no 100.0 36.0 0.227 0.632 0.405 4 0 yes 0.717 0 10
1 97 ASP QB 39 no 100.0 100.0 1.005 1.005 0.000 4 0 no 0.000 0 0
1 99 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 CYS QB 31 yes 100.0 100.0 0.666 0.666 0.000 5 0 no 0.000 0 0
1 101 TRP QB 38 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.084 0 0
1 102 SER QB 34 no 100.0 100.0 1.184 1.184 0.000 5 1 no 0.000 0 0
1 104 ARG QB 37 no 100.0 84.3 0.279 0.331 0.052 4 0 no 0.247 0 0
1 104 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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