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 |
|
|
627754 |
6fgn   |
34231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fgn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.107
_Stereo_assign_list.Total_e_high_states 56.249
_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 9 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 10 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 11 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 14 GLN QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 18 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 18 GLN QG 29 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 20 LEU QB 14 no 100.0 100.0 1.675 1.675 0.001 11 4 no 0.055 0 0
1 20 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 10 no 100.0 99.7 2.086 2.092 0.005 13 0 no 0.100 0 0
1 26 CYS QB 13 no 100.0 99.9 3.759 3.763 0.004 11 2 no 0.062 0 0
1 28 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 30 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 31 CYS QB 44 no 100.0 99.4 0.409 0.412 0.002 4 0 no 0.070 0 0
1 33 LEU QB 2 no 100.0 99.9 4.490 4.495 0.005 20 6 no 0.061 0 0
1 33 LEU QD 48 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.072 0 0
1 35 SER QB 76 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.066 0 0
1 36 CYS QB 11 no 100.0 99.7 0.920 0.923 0.003 12 4 no 0.064 0 0
1 37 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 37 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 39 MET QB 17 no 100.0 100.0 1.630 1.630 0.000 9 0 no 0.062 0 0
1 39 MET QG 3 no 100.0 99.8 2.181 2.187 0.005 19 2 no 0.082 0 0
1 40 LYS QB 41 no 100.0 99.9 3.622 3.625 0.003 4 0 no 0.067 0 0
1 40 LYS QD 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.062 0 0
1 40 LYS QE 47 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.068 0 0
1 41 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 42 VAL QG 8 no 0.0 0.0 0.000 0.002 0.002 14 0 no 0.093 0 0
1 43 VAL QG 15 no 100.0 100.0 4.983 4.984 0.001 10 0 no 0.063 0 0
1 45 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 49 CYS QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 50 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QD 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 56 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 57 CYS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 58 PRO QG 50 no 100.0 99.9 4.355 4.358 0.003 3 0 no 0.064 0 0
1 60 CYS QB 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 61 LYS QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 61 LYS QD 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 63 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 20 no 100.0 99.8 2.164 2.168 0.004 8 0 no 0.071 0 0
1 69 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.039 0 0
1 70 HIS QB 6 no 100.0 99.9 4.251 4.254 0.004 15 0 no 0.076 0 0
1 72 LYS QG 7 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.065 0 0
1 73 HIS QB 23 no 100.0 99.7 0.584 0.585 0.001 7 1 no 0.078 0 0
1 74 CYS QB 21 no 100.0 99.1 0.709 0.716 0.006 8 1 no 0.065 0 0
1 76 GLU QB 49 no 100.0 99.7 1.097 1.100 0.003 3 0 no 0.064 0 0
1 76 GLU QG 5 no 100.0 99.4 0.564 0.567 0.003 16 2 no 0.064 0 0
1 79 CYS QB 24 no 100.0 99.4 0.726 0.731 0.004 7 2 no 0.074 0 0
1 80 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 1 no 100.0 100.0 11.084 11.088 0.003 20 0 no 0.080 0 0
1 83 PHE QB 19 no 100.0 99.9 0.854 0.854 0.001 8 0 no 0.054 0 0
1 84 CYS QB 9 no 100.0 98.6 0.553 0.561 0.008 13 0 no 0.074 0 0
1 89 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 90 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 99 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 100 PHE QB 16 no 100.0 99.7 1.247 1.251 0.004 9 0 no 0.103 0 0
1 102 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 105 VAL QG 18 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.080 0 0
1 108 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 TRP QB 12 no 100.0 99.9 2.199 2.202 0.003 11 0 no 0.062 0 0
1 111 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 114 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 117 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 121 GLN QB 53 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 122 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 123 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
stop_
save_
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