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 |
|
|
564664 |
2lx2   |
18657 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lx2
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 0.022
_Stereo_assign_list.Total_e_high_states 301.398
_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 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 3 GLN QB 52 no 100.0 100.0 0.803 0.803 0.000 11 4 no 0.003 0 0
1 3 GLN QE 22 no 100.0 100.0 2.122 2.122 0.001 18 5 no 0.035 0 0
1 3 GLN QG 54 no 100.0 100.0 0.550 0.550 0.000 10 2 no 0.009 0 0
1 4 GLU QB 35 no 100.0 100.0 5.903 5.904 0.000 13 0 no 0.034 0 0
1 4 GLU QG 12 no 100.0 100.0 4.429 4.429 0.000 21 2 no 0.011 0 0
1 6 VAL QG 2 no 100.0 100.0 34.256 34.257 0.000 45 9 no 0.020 0 0
1 7 VAL QG 1 no 100.0 100.0 33.754 33.756 0.001 52 13 no 0.045 0 0
1 10 VAL QG 18 no 100.0 100.0 2.964 2.964 0.000 19 4 no 0.007 0 0
1 11 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 11 LEU QD 24 no 100.0 100.0 25.114 25.114 0.000 18 8 no 0.015 0 0
1 12 ILE QG 43 no 100.0 100.0 0.300 0.300 0.000 12 0 no 0.021 0 0
1 13 PRO QB 62 no 100.0 100.0 3.929 3.929 0.000 7 0 no 0.010 0 0
1 13 PRO QD 16 no 100.0 100.0 2.549 2.549 0.000 19 2 no 0.006 0 0
1 13 PRO QG 71 no 100.0 100.0 1.315 1.315 0.000 6 0 no 0.017 0 0
1 14 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 18 LEU QB 11 no 100.0 100.0 2.374 2.374 0.000 22 6 no 0.022 0 0
1 18 LEU QD 6 no 100.0 100.0 31.290 31.290 0.000 35 11 no 0.006 0 0
1 20 VAL QG 20 no 100.0 100.0 9.141 9.141 0.000 18 2 no 0.004 0 0
1 21 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 MET QG 27 no 100.0 100.0 3.625 3.625 0.000 16 5 no 0.050 0 0
1 23 MET QB 21 no 100.0 100.0 1.667 1.667 0.000 18 4 no 0.020 0 0
1 23 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QB 15 no 100.0 100.0 2.312 2.312 0.000 21 12 no 0.008 0 0
1 26 ARG QD 29 no 100.0 100.0 1.522 1.522 0.000 16 9 no 0.018 0 0
1 27 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.005 0 0
1 28 VAL QG 5 no 100.0 100.0 27.773 27.774 0.000 38 6 no 0.027 0 0
1 29 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 PRO QB 66 no 100.0 100.0 0.933 0.933 0.000 6 0 no 0.016 0 0
1 30 PRO QD 81 no 100.0 100.0 0.758 0.758 0.000 2 0 no 0.010 0 0
1 30 PRO QG 80 no 100.0 98.4 0.242 0.246 0.004 2 0 no 0.071 0 0
1 32 GLY QA 51 no 100.0 100.0 0.450 0.450 0.000 11 2 no 0.017 0 0
1 33 ILE QG 8 no 100.0 100.0 2.063 2.063 0.000 25 8 no 0.000 0 0
1 34 PRO QB 55 no 100.0 100.0 1.062 1.062 0.000 9 3 no 0.000 0 0
1 36 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.027 0 0
1 38 ILE QG 30 no 100.0 100.0 4.460 4.460 0.000 15 5 no 0.006 0 0
1 39 PRO QB 78 no 100.0 100.0 0.275 0.275 0.000 3 0 no 0.000 0 0
1 39 PRO QD 26 no 100.0 100.0 0.467 0.467 0.000 16 2 no 0.000 0 0
1 39 PRO QG 77 no 100.0 100.0 0.366 0.366 0.000 3 0 no 0.000 0 0
1 40 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 41 LEU QB 9 no 100.0 99.7 0.617 0.619 0.002 24 9 no 0.070 0 0
1 41 LEU QD 28 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.070 0 0
1 42 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 43 SER QB 74 no 100.0 100.0 0.692 0.692 0.000 5 0 no 0.000 0 0
1 44 MET QB 61 no 100.0 100.0 0.755 0.755 0.000 8 2 no 0.006 0 0
1 44 MET QG 38 no 100.0 100.0 1.741 1.741 0.000 13 2 no 0.031 0 0
1 45 GLN QE 63 no 100.0 100.0 0.490 0.490 0.000 7 1 no 0.000 0 0
1 45 GLN QG 37 no 100.0 100.0 0.826 0.826 0.000 13 1 no 0.004 0 0
1 46 VAL QG 3 no 100.0 100.0 33.198 33.198 0.000 42 3 no 0.017 0 0
1 47 ASN QB 14 no 100.0 100.0 2.047 2.047 0.000 21 6 no 0.023 0 0
1 48 GLN QB 42 no 100.0 100.0 1.411 1.411 0.000 13 4 no 0.004 0 0
1 48 GLN QE 31 no 100.0 100.0 2.685 2.686 0.000 15 8 no 0.020 0 0
1 48 GLN QG 50 no 100.0 100.0 0.612 0.612 0.000 11 2 no 0.010 0 0
1 49 VAL QG 53 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.061 0 0
1 50 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.031 0 0
1 51 PRO QB 60 no 100.0 100.0 1.044 1.044 0.000 8 1 no 0.029 0 0
1 51 PRO QD 25 no 100.0 100.0 2.350 2.350 0.000 17 4 no 0.042 0 0
1 51 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 MET QG 17 no 100.0 100.0 1.553 1.554 0.000 19 3 no 0.010 0 0
1 53 GLY QA 34 no 100.0 100.0 0.988 0.988 0.000 14 7 no 0.007 0 0
1 56 LEU QB 19 no 100.0 100.0 1.948 1.949 0.001 19 6 no 0.082 0 0
1 56 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 57 MET QB 40 no 100.0 100.0 1.516 1.516 0.000 13 3 no 0.012 0 0
1 57 MET QG 39 no 100.0 100.0 1.209 1.209 0.000 13 3 no 0.006 0 0
1 58 PRO QB 36 no 100.0 99.7 2.104 2.111 0.007 13 1 no 0.112 0 0
1 58 PRO QD 10 no 100.0 100.0 2.680 2.680 0.000 24 10 no 0.019 0 0
1 58 PRO QG 41 no 100.0 100.0 1.045 1.045 0.000 13 4 no 0.002 0 0
1 59 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 60 MET QB 44 no 100.0 100.0 0.383 0.383 0.000 12 3 no 0.013 0 0
1 60 MET QG 46 no 100.0 100.0 0.852 0.852 0.000 12 4 no 0.000 0 0
1 61 VAL QG 4 no 100.0 100.0 25.419 25.419 0.000 41 10 no 0.020 0 0
1 62 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 62 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 62 LYS QG 13 no 100.0 100.0 0.759 0.759 0.000 21 6 no 0.002 0 0
1 63 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QB 7 no 100.0 100.0 0.758 0.758 0.000 28 4 no 0.006 0 0
1 66 PRO QB 73 no 100.0 100.0 0.833 0.833 0.000 5 0 no 0.013 0 0
1 66 PRO QD 49 no 100.0 100.0 2.092 2.092 0.000 11 1 no 0.010 0 0
stop_
save_
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