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 |
|
|
600358 |
2n12   |
25544 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n12
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.372
_Stereo_assign_list.Total_e_high_states 144.002
_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 1 ARG QB 42 no 100.0 99.5 0.606 0.609 0.003 9 4 no 0.062 0 0
1 1 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QD 33 no 100.0 99.7 1.157 1.160 0.003 11 4 no 0.062 0 0
1 3 LYS QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.142 0 0
1 4 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 4 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 6 PRO QB 52 no 100.0 100.0 0.908 0.908 0.000 7 1 no 0.007 0 0
1 6 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 62 no 100.0 100.0 0.717 0.717 0.000 6 0 no 0.008 0 0
1 8 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 MET QB 37 no 100.0 99.3 0.470 0.474 0.003 10 2 no 0.059 0 0
1 9 MET QG 51 no 100.0 100.0 0.998 0.998 0.000 7 1 no 0.007 0 0
1 11 LYS QB 48 no 100.0 100.0 4.188 4.189 0.000 8 0 no 0.033 0 0
1 11 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 13 MET QB 4 no 100.0 100.0 7.048 7.048 0.000 23 4 no 0.019 0 0
1 13 MET QG 41 no 100.0 100.0 0.736 0.736 0.000 9 0 no 0.003 0 0
1 14 SER QB 49 no 100.0 100.0 3.294 3.295 0.000 8 1 no 0.031 0 0
1 15 GLU QB 61 no 95.0 99.4 0.608 0.612 0.004 6 0 no 0.239 0 0
1 15 GLU QG 35 no 100.0 99.9 0.937 0.938 0.001 10 1 no 0.070 0 0
1 16 PHE QB 12 no 100.0 100.0 2.977 2.977 0.001 18 1 no 0.035 0 0
1 17 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.022 0 0
1 18 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 19 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 19 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 19 ARG QG 45 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.170 0 0
1 20 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 PRO QB 77 no 100.0 100.0 1.605 1.605 0.000 4 0 no 0.008 0 0
1 21 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 24 LEU QB 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 24 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 33 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 66 no 100.0 100.0 0.631 0.631 0.000 5 0 no 0.026 0 0
1 34 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 29 no 100.0 100.0 4.110 4.111 0.000 13 5 no 0.022 0 0
1 37 LEU QD 1 no 100.0 100.0 39.422 39.423 0.001 49 9 no 0.048 0 0
1 38 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 41 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 TYR QB 44 no 100.0 100.0 0.905 0.905 0.000 8 0 no 0.003 0 0
1 44 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.039 0 0
1 45 LEU QB 31 no 100.0 100.0 1.480 1.480 0.000 12 2 no 0.000 0 0
1 45 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.008 0 0
1 46 ARG QB 28 no 100.0 100.0 1.221 1.221 0.000 13 2 no 0.075 0 0
1 46 ARG QG 8 no 100.0 100.0 6.511 6.512 0.001 20 5 no 0.053 0 0
1 47 ASP QB 19 no 100.0 99.6 1.123 1.127 0.005 16 3 no 0.080 0 0
1 49 ILE QG 18 no 100.0 100.0 3.127 3.127 0.000 16 1 no 0.015 0 0
1 50 ASN QB 25 no 100.0 99.9 2.891 2.894 0.003 13 0 no 0.064 0 0
1 50 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 52 SER QB 13 no 100.0 100.0 2.353 2.353 0.000 18 2 no 0.004 0 0
1 53 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASP QB 20 no 100.0 100.0 1.800 1.800 0.000 16 4 no 0.007 0 0
1 55 ILE QG 36 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.040 0 0
1 56 GLU QB 24 no 100.0 100.0 1.232 1.233 0.000 13 0 no 0.041 0 0
1 56 GLU QG 10 no 100.0 100.0 5.884 5.884 0.000 19 2 no 0.040 0 0
1 57 LEU QB 9 no 100.0 99.9 1.233 1.234 0.001 20 8 no 0.128 0 0
1 57 LEU QD 5 no 0.0 0.0 0.000 0.004 0.004 22 4 no 0.206 0 0
1 58 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 58 LEU QD 15 no 95.0 0.0 0.000 0.001 0.001 18 8 no 0.070 0 0
1 61 CYS QB 3 no 100.0 100.0 2.134 2.134 0.000 25 5 no 0.033 0 0
1 62 ARG QB 7 no 100.0 100.0 2.459 2.459 0.001 20 4 no 0.042 0 0
1 62 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 27 no 100.0 100.0 3.206 3.206 0.000 13 2 no 0.006 0 0
1 64 GLU QB 22 no 100.0 100.0 6.508 6.510 0.002 14 2 no 0.086 0 0
1 64 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 PHE QB 11 no 100.0 100.0 2.076 2.076 0.000 19 6 no 0.028 0 0
1 67 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 68 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 68 ARG QH1 97 no 100.0 27.7 2.040 7.364 5.325 1 0 yes 2.631 20 20
1 69 LEU QB 32 no 100.0 100.0 1.559 1.560 0.000 11 3 no 0.031 0 0
1 69 LEU QD 14 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.186 0 0
1 70 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 71 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.031 0 0
1 72 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 HIS QB 40 no 100.0 100.0 6.587 6.587 0.000 9 0 no 0.021 0 0
1 75 TRP QB 23 no 100.0 100.0 1.655 1.655 0.000 13 0 no 0.019 0 0
1 76 LYS QB 17 no 100.0 100.0 2.529 2.529 0.000 17 1 no 0.020 0 0
1 76 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 SER QB 26 no 100.0 100.0 4.041 4.041 0.001 13 1 no 0.052 0 0
1 78 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QB 34 no 100.0 100.0 2.279 2.279 0.000 10 1 no 0.037 0 0
1 79 ASN QD 16 no 100.0 100.0 1.386 1.386 0.000 17 1 no 0.037 0 0
1 81 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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