NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594912 |
2n5i   |
25717 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.632
_Stereo_assign_list.Total_e_high_states 82.204
_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 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 4 GLU QG 84 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.251 0 0
1 6 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 7 LYS QB 11 no 100.0 98.6 0.986 0.999 0.014 17 4 no 0.266 0 0
1 7 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 7 LYS QE 39 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.149 0 0
1 8 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 8 GLU QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 9 LYS QB 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.066 0 0
1 9 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 11 ARG QB 86 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.076 0 0
1 11 ARG QD 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.105 0 0
1 11 ARG QG 50 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.165 0 0
1 12 ARG QB 23 no 100.0 96.3 0.458 0.476 0.018 10 2 no 0.255 0 0
1 12 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 13 TYR QB 14 no 100.0 99.2 3.215 3.239 0.025 15 2 no 0.255 0 0
1 14 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 MET QG 18 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.180 0 0
1 16 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.126 0 0
1 18 LEU QB 6 no 100.0 99.8 3.147 3.152 0.005 18 4 no 0.101 0 0
1 18 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.151 0 0
1 19 ILE QG 34 no 100.0 0.0 0.000 0.057 0.057 8 0 no 0.408 0 0
1 20 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 PRO QD 53 no 100.0 99.1 0.883 0.891 0.008 6 2 no 0.195 0 0
1 24 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 25 GLU QB 79 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.389 0 0
1 27 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LEU QD 4 no 100.0 0.0 0.000 0.027 0.027 20 8 no 0.280 0 0
1 29 ASP QB 47 no 100.0 97.5 1.712 1.757 0.045 6 0 no 0.356 0 0
1 30 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
1 31 GLN QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.127 0 0
1 33 PRO QB 99 no 100.0 99.5 3.094 3.110 0.015 2 0 no 0.169 0 0
1 33 PRO QD 40 no 100.0 98.3 0.509 0.518 0.009 7 0 no 0.146 0 0
1 33 PRO QG 33 no 100.0 99.4 1.962 1.973 0.011 8 0 no 0.142 0 0
1 34 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.042 0 0
1 34 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 18 12 no 0.091 0 0
1 36 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TRP QB 9 no 100.0 99.9 0.515 0.516 0.001 17 0 no 0.080 0 0
1 39 ILE QG 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.120 0 0
1 40 LEU QB 12 no 100.0 99.6 3.814 3.829 0.016 16 4 no 0.422 0 0
1 40 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.100 0 0
1 43 MET QB 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.158 0 0
1 43 MET QG 45 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.238 0 0
1 44 ASN QD 97 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.157 0 0
1 45 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 VAL QG 10 no 100.0 99.8 11.795 11.815 0.020 17 1 no 0.295 0 0
1 47 LYS QB 15 no 100.0 99.9 2.015 2.016 0.002 15 5 no 0.105 0 0
1 47 LYS QD 17 no 100.0 97.6 0.387 0.396 0.009 14 4 no 0.202 0 0
1 47 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LEU QB 22 no 100.0 99.9 2.005 2.006 0.001 12 4 no 0.088 0 0
1 48 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.056 0 0
1 49 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 50 VAL QG 21 no 100.0 99.8 7.885 7.905 0.019 12 1 no 0.245 0 0
1 51 TYR QB 16 no 100.0 97.5 2.523 2.588 0.066 14 3 no 0.333 0 0
1 52 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 30 no 100.0 99.9 2.130 2.132 0.002 8 0 no 0.079 0 0
1 53 ARG QD 95 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 53 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASP QB 73 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.272 0 0
1 55 GLU QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 55 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 56 MET QB 71 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.233 0 0
1 56 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 58 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.114 0 0
1 59 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 60 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 38 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.132 0 0
1 61 PRO QG 35 no 100.0 99.2 1.329 1.339 0.010 8 3 no 0.142 0 0
1 64 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLY QA 55 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.082 0 0
1 68 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 69 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 70 PHE QB 37 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.118 0 0
1 71 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASN QB 65 no 95.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 74 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 76 ILE QG 20 no 100.0 99.4 3.384 3.405 0.021 13 0 no 0.210 0 0
1 77 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 78 ARG QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 80 VAL QG 2 no 100.0 99.7 14.031 14.076 0.045 23 0 no 0.291 0 0
1 81 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 82 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QG 28 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 83 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 1 no 100.0 99.8 10.580 10.600 0.020 30 11 no 0.237 0 0
1 84 LYS QB 5 no 100.0 99.9 1.825 1.828 0.003 18 4 no 0.114 0 0
1 84 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 86 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 59 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.181 0 0
1 89 LEU QB 36 no 100.0 99.6 1.388 1.394 0.006 8 4 no 0.194 0 0
1 89 LEU QD 24 no 0.0 0.0 0.000 0.017 0.017 10 4 no 0.169 0 0
1 90 GLU QG 58 no 0.0 0.0 0.000 0.014 0.014 4 0 no 0.349 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 31, 2024 11:58:21 PM GMT (wattos1)