NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
448018 |
2lfb   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfb
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.144
_Stereo_assign_list.Total_e_high_states 12.111
_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 4 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 12 ARG QB 67 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.093 0 0
1 13 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 14 ARG QB 45 no 100.0 99.5 0.605 0.608 0.003 6 0 no 0.082 0 0
1 15 PHE QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 16 LYS QB 24 no 100.0 99.7 0.665 0.667 0.002 8 0 no 0.082 0 0
1 19 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 SER QB 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.085 0 0
1 22 GLN QE 49 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.085 0 0
1 22 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 24 ILE QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 25 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 2 no 100.0 100.0 0.679 0.679 0.000 34 3 no 0.000 0 0
1 26 PHE QB 91 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.108 0 0
1 27 GLN QB 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 27 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 30 GLU QG 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.095 0 0
1 31 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 33 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 34 ASN QB 48 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.099 0 0
1 34 ASN QD 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 35 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.078 0 0
1 35 PRO QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 36 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 38 GLU QB 32 no 90.0 82.9 0.028 0.034 0.006 7 0 no 0.100 0 0
1 38 GLU QG 59 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 39 GLU QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 39 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 40 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 31 no 100.0 99.2 1.636 1.650 0.014 7 0 no 0.099 0 0
1 41 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 43 LEU QB 57 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.104 0 0
1 43 LEU QD 8 no 50.0 100.0 0.230 0.230 0.000 15 1 no 0.000 0 0
1 44 VAL QG 1 no 100.0 100.0 0.803 0.803 0.000 35 10 no 0.000 0 0
1 45 GLU QB 13 no 100.0 99.5 1.434 1.440 0.007 10 0 no 0.091 0 0
1 45 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 11 no 100.0 95.5 0.117 0.123 0.006 11 0 no 0.089 0 0
1 46 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 48 ASN QB 40 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.084 0 0
1 48 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 ARG QB 23 no 80.0 94.8 0.036 0.038 0.002 8 0 no 0.080 0 0
1 49 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 CYS QB 9 no 80.0 99.6 1.625 1.632 0.007 13 2 no 0.104 0 0
1 53 ILE QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 54 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 26 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.096 0 0
1 56 GLY QA 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 57 VAL QG 3 no 100.0 100.0 1.257 1.257 0.000 30 9 no 0.000 0 0
1 58 SER QB 6 no 100.0 97.7 0.528 0.541 0.012 18 7 no 0.086 0 0
1 59 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 59 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.066 0 0
1 61 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.044 0 0
1 63 GLN QB 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.087 0 0
1 63 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 65 LEU QB 16 no 0.0 0.0 0.000 0.002 0.002 10 6 no 0.091 0 0
1 65 LEU QD 5 no 50.0 100.0 0.279 0.279 0.000 22 7 no 0.000 0 0
1 67 SER QB 22 no 75.0 92.5 0.059 0.063 0.005 8 0 no 0.097 0 0
1 68 ASN QB 15 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.079 0 0
1 69 LEU QB 19 no 100.0 96.5 0.158 0.164 0.006 9 3 no 0.083 0 0
1 69 LEU QD 4 no 100.0 100.0 1.101 1.101 0.000 23 8 no 0.000 0 0
1 70 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 73 VAL QG 7 no 90.0 100.0 0.339 0.339 0.000 17 7 no 0.000 0 0
1 74 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QD 14 no 0.0 0.0 0.000 0.005 0.005 10 2 no 0.082 0 0
1 75 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 TYR QB 25 no 85.0 94.4 0.052 0.055 0.003 8 1 no 0.080 0 0
1 77 ASN QB 21 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.077 0 0
1 77 ASN QD 47 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.077 0 0
1 78 TRP QB 12 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.082 0 0
1 79 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 81 ASN QB 36 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.068 0 0
1 82 ARG QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.059 0 0
1 82 ARG QD 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 82 ARG QG 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.083 0 0
1 83 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 83 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 50 no 75.0 81.7 0.006 0.007 0.001 5 0 no 0.076 0 0
1 85 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 86 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 89 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 HIS QB 20 no 100.0 99.7 0.325 0.326 0.001 8 0 no 0.078 0 0
1 92 LEU QD 30 no 15.0 100.0 0.006 0.006 0.000 7 0 no 0.000 0 0
1 94 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 97 TYR QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 98 LYS QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 99 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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