NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649788 |
6s10   |
27453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6s10
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.287
_Stereo_assign_list.Total_e_high_states 155.941
_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 ASN QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 4 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 4 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 99 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 6 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 10 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 103 no 40.0 93.7 0.020 0.021 0.001 1 0 no 0.072 0 0
1 13 LYS QB 40 no 100.0 99.9 2.204 2.206 0.002 8 0 no 0.066 0 0
1 14 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.073 0 0
1 14 LEU QD 18 no 100.0 99.7 3.118 3.126 0.008 14 4 no 0.090 0 0
1 15 GLN QB 24 no 0.0 0.0 0.000 0.002 0.002 12 2 no 0.068 0 0
1 15 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 4 no 100.0 99.7 6.930 6.951 0.020 23 2 no 0.115 0 0
1 18 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 19 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QD 1 no 100.0 99.9 11.690 11.706 0.016 35 7 no 0.105 0 0
1 22 GLU QB 31 no 100.0 99.9 1.641 1.643 0.002 10 0 no 0.086 0 0
1 23 ASN QB 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 25 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 ASN QD 58 no 100.0 99.7 1.974 1.980 0.006 5 0 no 0.083 0 0
1 28 PHE QB 28 no 100.0 99.9 2.116 2.119 0.003 11 0 no 0.069 0 0
1 29 PHE QB 15 no 100.0 99.8 3.826 3.833 0.007 14 1 no 0.076 0 0
1 31 LYS QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 32 GLY QA 92 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 33 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QD 34 no 100.0 99.6 1.880 1.887 0.007 10 4 no 0.075 0 0
1 34 GLN QB 38 no 100.0 99.9 2.255 2.256 0.002 9 3 no 0.067 0 0
1 34 GLN QG 41 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.069 0 0
1 35 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 38 LEU QB 29 no 100.0 99.9 1.744 1.745 0.001 11 2 no 0.071 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 16 2 no 0.090 0 0
1 39 LYS QB 11 no 100.0 99.9 0.925 0.926 0.001 16 0 no 0.080 0 0
1 39 LYS QE 90 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 41 GLY QA 53 no 100.0 99.9 1.467 1.469 0.002 6 0 no 0.081 0 0
1 42 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QB 37 no 100.0 99.9 0.373 0.374 0.000 9 2 no 0.063 0 0
1 45 ASP QB 20 no 100.0 99.9 3.487 3.490 0.004 13 0 no 0.072 0 0
1 46 LEU QB 9 no 100.0 99.8 2.254 2.257 0.004 18 4 no 0.090 0 0
1 46 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.085 0 0
1 48 ASP QB 71 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.074 0 0
1 49 PHE QB 14 no 100.0 99.8 2.143 2.147 0.004 14 0 no 0.119 0 0
1 51 GLU QG 19 no 100.0 99.7 1.991 1.998 0.007 13 0 no 0.085 0 0
1 52 ARG QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 53 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.067 0 0
1 53 LEU QD 8 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.095 0 0
1 54 ASP QB 51 no 100.0 99.3 0.254 0.255 0.002 6 0 no 0.076 0 0
1 56 PRO QB 89 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.081 0 0
1 56 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 61 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QD 23 no 100.0 0.0 0.000 0.007 0.007 12 2 no 0.117 0 0
1 64 ARG QB 21 no 100.0 99.9 0.635 0.636 0.001 13 4 no 0.076 0 0
1 64 ARG QD 49 no 100.0 100.0 1.827 1.827 0.000 6 0 no 0.057 0 0
1 64 ARG QG 17 no 100.0 99.8 0.841 0.843 0.002 14 4 no 0.058 0 0
1 65 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 67 LEU QB 25 no 100.0 99.8 1.058 1.060 0.002 12 3 no 0.079 0 0
1 67 LEU QD 32 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.083 0 0
1 74 PRO QB 22 no 100.0 99.8 3.245 3.252 0.007 12 1 no 0.092 0 0
1 74 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 TYR QB 66 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
1 77 LEU QB 16 no 100.0 96.8 0.218 0.226 0.007 14 4 no 0.087 0 0
1 77 LEU QD 2 no 100.0 99.9 24.091 24.111 0.020 32 2 no 0.113 0 0
1 78 SER QB 7 no 100.0 99.7 3.572 3.584 0.011 19 3 no 0.084 0 0
1 79 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 80 GLN QB 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 82 PRO QB 64 no 100.0 100.0 1.706 1.706 0.000 4 0 no 0.035 0 0
1 82 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 82 PRO QG 36 no 100.0 99.8 2.773 2.780 0.007 9 2 no 0.087 0 0
1 87 VAL QG 5 no 100.0 100.0 23.985 23.993 0.007 23 3 no 0.097 0 0
1 89 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLY QA 13 no 100.0 100.0 2.240 2.241 0.001 15 7 no 0.058 0 0
1 92 ASN QB 62 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 92 ASN QD 35 no 100.0 99.7 1.587 1.592 0.005 9 0 no 0.078 0 0
1 93 GLU QB 57 no 100.0 99.1 0.874 0.882 0.008 5 0 no 0.097 0 0
1 94 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.089 0 0
1 95 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 3 no 100.0 99.9 15.193 15.212 0.019 26 0 no 0.102 0 0
1 97 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QB 77 no 100.0 100.0 1.671 1.671 0.000 3 1 no 0.000 0 0
1 99 PRO QG 76 no 100.0 100.0 1.025 1.025 0.000 3 1 no 0.048 0 0
1 100 GLU QB 46 no 100.0 99.8 1.434 1.436 0.002 7 2 no 0.064 0 0
1 100 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QB 30 no 100.0 99.8 2.809 2.814 0.005 10 0 no 0.086 0 0
1 101 GLN QG 102 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.062 0 0
1 107 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.052 0 0
1 107 GLN QE 56 no 100.0 99.9 1.510 1.512 0.002 6 2 no 0.080 0 0
1 107 GLN QG 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0
1 108 ARG QB 45 no 100.0 100.0 1.898 1.899 0.001 7 1 no 0.054 0 0
1 109 TYR QB 6 no 100.0 99.9 6.500 6.510 0.010 20 5 no 0.075 0 0
1 110 GLN QG 27 no 100.0 100.0 1.388 1.389 0.001 11 0 no 0.060 0 0
1 111 GLU QB 60 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.091 0 0
1 112 ARG QB 39 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.076 0 0
1 113 TYR QB 44 no 100.0 99.9 1.283 1.284 0.001 7 0 no 0.066 0 0
1 114 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 116 LYS QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 117 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 118 SER QB 80 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 119 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 120 ASP QB 47 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.077 0 0
1 121 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 1:55:19 PM GMT (wattos1)