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 |
|
|
438699 |
2k5e   |
15833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.009
_Stereo_assign_list.Total_e_high_states 175.434
_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 52 no 80.0 99.9 0.168 0.168 0.000 18 5 no 0.041 0 0
1 3 GLN QE 78 no 85.0 100.0 0.736 0.736 0.000 10 4 no 0.041 0 0
1 4 LYS QB 46 no 100.0 100.0 0.233 0.233 0.000 20 1 no 0.000 0 0
1 4 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 PHE QB 28 no 75.0 100.0 0.031 0.031 0.000 26 15 no 0.000 0 0
1 7 LYS QB 20 no 100.0 100.0 0.123 0.123 0.000 29 15 no 0.018 0 0
1 7 LYS QD 49 no 100.0 100.0 1.714 1.715 0.000 20 13 no 0.024 0 0
1 7 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 7 LYS QG 53 no 65.0 100.0 0.033 0.033 0.000 18 8 no 0.000 0 0
1 8 ASP QB 80 no 100.0 100.0 0.300 0.300 0.000 9 2 no 0.000 0 0
1 9 MET QB 40 no 100.0 100.0 1.240 1.240 0.000 22 3 no 0.000 0 0
1 9 MET QG 19 no 100.0 100.0 1.008 1.008 0.000 30 6 no 0.035 0 0
1 11 PHE QB 16 no 95.0 100.0 0.142 0.142 0.000 32 11 no 0.000 0 0
1 13 GLN QB 18 no 100.0 100.0 0.777 0.777 0.000 31 11 no 0.026 0 0
1 13 GLN QE 59 no 100.0 100.0 0.021 0.021 0.000 16 7 no 0.002 0 0
1 13 GLN QG 35 no 100.0 100.0 0.121 0.121 0.000 23 5 no 0.000 0 0
1 15 LEU QB 27 no 100.0 100.0 1.527 1.527 0.000 26 10 no 0.021 0 0
1 15 LEU QD 9 no 100.0 100.0 16.212 16.213 0.000 53 24 no 0.033 0 0
1 16 GLN QB 64 no 100.0 100.0 0.200 0.200 0.000 14 0 no 0.000 0 0
1 16 GLN QE 75 no 95.0 100.0 0.633 0.633 0.000 10 3 no 0.000 0 0
1 18 HIS QB 24 no 100.0 99.9 0.085 0.085 0.000 27 12 no 0.027 0 0
1 19 PRO QB 85 no 35.0 100.0 0.017 0.017 0.000 4 3 no 0.000 0 0
1 19 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.080 0 0
1 19 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 45 no 75.0 99.6 0.041 0.041 0.000 21 12 no 0.034 0 0
1 21 VAL QG 1 no 100.0 100.0 23.501 23.501 0.000 68 25 no 0.016 0 0
1 23 GLY QA 39 no 100.0 100.0 2.417 2.417 0.000 23 12 no 0.000 0 0
1 24 VAL QG 8 no 100.0 100.0 23.893 23.893 0.000 56 21 no 0.075 0 0
1 25 LEU QB 15 no 100.0 100.0 0.513 0.513 0.000 34 15 no 0.000 0 0
1 25 LEU QD 7 no 100.0 100.0 14.558 14.558 0.000 59 24 no 0.015 0 0
1 26 ARG QB 32 no 100.0 100.0 1.031 1.031 0.000 24 9 no 0.017 0 0
1 26 ARG QD 55 no 100.0 100.0 0.498 0.498 0.000 17 9 no 0.033 0 0
1 26 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 27 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 28 TYR QB 34 no 100.0 100.0 0.337 0.337 0.000 24 11 no 0.007 0 0
1 29 ASN QB 61 no 25.0 100.0 0.079 0.079 0.000 16 10 no 0.000 0 0
1 29 ASN QD 82 no 15.0 100.0 0.025 0.025 0.000 8 6 no 0.000 0 0
1 30 LEU QB 14 no 35.0 100.0 0.005 0.005 0.000 35 18 no 0.000 0 0
1 30 LEU QD 3 no 100.0 100.0 5.341 5.341 0.000 65 27 no 0.036 0 0
1 31 GLY QA 29 no 100.0 99.9 0.320 0.320 0.000 25 10 no 0.057 0 0
1 33 ILE QG 58 no 100.0 100.0 0.525 0.525 0.000 16 5 no 0.000 0 0
1 34 GLY QA 68 no 10.0 100.0 0.004 0.004 0.000 13 5 no 0.000 0 0
1 36 MET QB 66 no 100.0 100.0 0.030 0.030 0.000 13 1 no 0.000 0 0
1 36 MET QG 50 no 100.0 100.0 0.296 0.296 0.000 19 1 no 0.000 0 0
1 37 GLY QA 67 no 75.0 99.7 0.196 0.197 0.001 13 4 no 0.074 0 0
1 39 GLN QB 33 no 100.0 100.0 0.350 0.350 0.000 24 10 no 0.044 0 0
1 39 GLN QE 17 no 100.0 100.0 0.559 0.559 0.000 32 17 no 0.032 0 0
1 39 GLN QG 36 no 100.0 100.0 0.057 0.057 0.000 23 8 no 0.002 0 0
1 40 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 40 ASN QD 60 no 80.0 99.9 0.487 0.487 0.001 16 8 no 0.074 0 0
1 41 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 42 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 LEU QB 26 no 100.0 100.0 0.256 0.256 0.000 26 10 no 0.000 0 0
1 43 LEU QD 5 no 100.0 100.0 8.737 8.737 0.001 61 21 no 0.065 0 0
1 44 GLU QB 25 no 100.0 100.0 0.105 0.105 0.000 27 16 no 0.010 0 0
1 44 GLU QG 31 no 95.0 100.0 0.082 0.082 0.000 25 13 no 0.013 0 0
1 45 GLN QB 30 no 100.0 100.0 0.665 0.665 0.000 25 13 no 0.000 0 0
1 45 GLN QE 74 no 30.0 100.0 0.017 0.017 0.000 11 8 no 0.000 0 0
1 45 GLN QG 42 no 90.0 100.0 0.199 0.199 0.000 22 8 no 0.021 0 0
1 46 GLY QA 12 no 100.0 100.0 0.729 0.729 0.000 38 11 no 0.014 0 0
1 48 ASN QB 43 no 100.0 100.0 0.902 0.902 0.000 21 4 no 0.011 0 0
1 48 ASN QD 38 no 100.0 100.0 0.188 0.189 0.000 23 11 no 0.023 0 0
1 50 HIS QB 23 no 100.0 100.0 0.601 0.601 0.000 28 14 no 0.028 0 0
1 52 LEU QB 41 no 100.0 100.0 0.307 0.307 0.000 22 8 no 0.000 0 0
1 52 LEU QD 10 no 100.0 100.0 7.232 7.232 0.000 50 21 no 0.028 0 0
1 53 ASN QB 48 no 90.0 100.0 0.224 0.224 0.000 20 8 no 0.000 0 0
1 53 ASN QD 56 no 100.0 99.9 1.006 1.007 0.001 17 11 no 0.083 0 0
1 54 VAL QG 2 no 100.0 100.0 6.334 6.334 0.000 65 25 no 0.024 0 0
1 55 GLU QB 54 no 100.0 99.7 0.335 0.336 0.001 17 9 no 0.083 0 0
1 55 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 56 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.031 0 0
1 57 ILE QG 21 no 100.0 100.0 0.310 0.310 0.000 28 9 no 0.000 0 0
1 58 LEU QB 37 no 100.0 100.0 1.113 1.113 0.000 23 9 no 0.000 0 0
1 58 LEU QD 4 no 100.0 100.0 10.105 10.105 0.000 65 30 no 0.019 0 0
1 59 ARG QB 65 no 100.0 100.0 0.047 0.047 0.000 14 2 no 0.001 0 0
1 59 ARG QG 70 no 25.0 100.0 0.003 0.003 0.000 12 1 no 0.000 0 0
1 60 ASP QB 44 no 75.0 100.0 0.037 0.037 0.000 21 6 no 0.000 0 0
1 61 LEU QB 22 no 100.0 100.0 0.001 0.001 0.000 28 14 no 0.000 0 0
1 61 LEU QD 6 no 100.0 100.0 16.067 16.067 0.000 61 22 no 0.004 0 0
1 62 ASN QB 62 no 100.0 100.0 0.962 0.962 0.000 15 4 no 0.000 0 0
1 62 ASN QD 13 no 100.0 100.0 0.232 0.232 0.000 38 21 no 0.000 0 0
1 64 LEU QB 47 no 100.0 100.0 0.066 0.066 0.000 20 8 no 0.000 0 0
1 64 LEU QD 11 no 100.0 100.0 13.053 13.053 0.000 48 18 no 0.043 0 0
1 66 LEU QB 73 no 100.0 100.0 0.605 0.605 0.000 11 4 no 0.003 0 0
1 66 LEU QD 57 no 100.0 100.0 4.522 4.523 0.001 16 4 no 0.092 0 0
1 67 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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