NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508755 |
2rpp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.008
_Stereo_assign_list.Total_e_high_states 225.085
_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 13 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 19 no 100.0 100.0 2.173 2.173 0.000 16 5 no 0.008 0 0
1 15 LEU QD 2 no 100.0 100.0 13.232 13.235 0.003 36 12 no 0.110 0 0
1 17 LEU QB 31 no 100.0 100.0 0.320 0.320 0.000 12 5 no 0.000 0 0
1 17 LEU QD 6 no 100.0 100.0 14.917 14.917 0.000 29 18 no 0.004 0 0
1 18 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 19 VAL QG 3 no 100.0 100.0 18.881 18.881 0.000 34 15 no 0.011 0 0
1 20 CYS QB 18 no 100.0 100.0 3.135 3.135 0.000 17 6 no 0.024 0 0
1 22 GLN QB 38 no 100.0 100.0 0.808 0.808 0.000 9 4 no 0.000 0 0
1 22 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 23 PHE QB 21 no 100.0 100.0 0.740 0.740 0.000 15 6 no 0.000 0 0
1 24 GLN QB 45 no 100.0 100.0 0.989 0.989 0.000 7 0 no 0.027 0 0
1 24 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.010 0 0
1 25 ARG QB 28 no 100.0 100.0 1.003 1.003 0.000 12 0 no 0.007 0 0
1 25 ARG QG 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 28 CYS QB 10 no 100.0 100.0 2.603 2.603 0.000 20 6 no 0.003 0 0
1 30 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 30 ARG QG 51 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 31 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 37 PHE QB 29 no 100.0 100.0 0.606 0.606 0.000 12 2 no 0.063 0 0
1 39 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 24 no 100.0 100.0 1.107 1.107 0.000 14 11 no 0.000 0 0
1 40 PRO QD 17 no 100.0 100.0 3.340 3.340 0.000 17 5 no 0.010 0 0
1 40 PRO QG 14 no 100.0 100.0 3.603 3.603 0.000 19 11 no 0.020 0 0
1 41 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 CYS QB 15 no 100.0 100.0 0.757 0.757 0.000 18 11 no 0.047 0 0
1 45 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 46 VAL QG 12 no 100.0 100.0 28.416 28.416 0.000 20 11 no 0.047 0 0
1 47 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 56 no 100.0 100.0 1.550 1.550 0.000 6 3 no 0.001 0 0
1 50 ARG QB 32 no 100.0 100.0 2.236 2.236 0.000 11 3 no 0.010 0 0
1 50 ARG QD 55 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.099 0 0
1 50 ARG QG 26 no 100.0 100.0 1.085 1.085 0.000 13 0 no 0.033 0 0
1 51 VAL QG 8 no 100.0 100.0 13.885 13.885 0.000 24 12 no 0.001 0 0
1 52 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 CYS QB 13 no 100.0 100.0 2.821 2.821 0.000 19 8 no 0.013 0 0
1 55 PHE QB 40 no 100.0 100.0 0.690 0.690 0.000 9 5 no 0.007 0 0
1 56 ASP QB 42 no 100.0 100.0 3.530 3.531 0.000 8 0 no 0.024 0 0
1 57 SER QB 11 no 100.0 100.0 2.909 2.909 0.000 20 9 no 0.014 0 0
1 58 LEU QB 37 no 100.0 100.0 1.232 1.232 0.000 10 4 no 0.005 0 0
1 58 LEU QD 7 no 100.0 100.0 32.131 32.131 0.000 27 13 no 0.005 0 0
1 59 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 60 GLY QA 81 no 100.0 100.0 2.001 2.001 0.000 2 1 no 0.000 0 0
1 61 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 CYS QB 30 no 100.0 100.0 3.223 3.223 0.000 12 4 no 0.014 0 0
1 64 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 64 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 68 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 68 LYS QD 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 68 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 70 LEU QB 27 no 100.0 100.0 2.579 2.579 0.000 13 6 no 0.000 0 0
1 70 LEU QD 4 no 100.0 100.0 6.460 6.460 0.000 33 18 no 0.020 0 0
1 71 HIS QB 70 no 100.0 100.0 0.737 0.737 0.000 3 1 no 0.000 0 0
1 72 PRO QB 16 no 100.0 100.0 2.177 2.177 0.000 18 14 no 0.033 0 0
1 72 PRO QD 22 no 100.0 100.0 1.202 1.202 0.000 14 6 no 0.013 0 0
1 72 PRO QG 39 no 100.0 100.0 0.365 0.365 0.000 9 5 no 0.003 0 0
1 73 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 73 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 73 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 LEU QB 9 no 100.0 100.0 2.283 2.283 0.000 24 16 no 0.033 0 0
1 76 LEU QD 1 no 100.0 100.0 30.463 30.463 0.000 45 21 no 0.014 0 0
1 77 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.039 0 0
1 77 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 77 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 79 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 GLN QG 34 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.113 0 0
1 80 LEU QB 20 no 100.0 100.0 0.469 0.469 0.000 16 7 no 0.013 0 0
1 80 LEU QD 5 no 100.0 100.0 14.420 14.420 0.000 29 10 no 0.008 0 0
1 81 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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