NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565200 |
2m85   |
19229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.593
_Stereo_assign_list.Total_e_high_states 71.149
_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 10 ASN QD 73 no 100.0 99.6 1.139 1.144 0.005 4 0 no 0.117 0 0
1 15 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 33 no 50.0 100.0 0.111 0.111 0.000 10 0 no 0.000 0 0
1 17 GLU QG 71 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 18 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ILE QG 11 no 100.0 99.9 1.439 1.440 0.001 16 4 no 0.097 0 0
1 20 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 88 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 23 LEU QB 26 no 100.0 99.6 2.015 2.023 0.008 12 4 no 0.176 0 0
1 23 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 GLN QE 55 no 100.0 0.0 0.000 0.002 0.002 6 6 no 0.155 0 0
1 25 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 28 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 39 no 100.0 98.2 2.437 2.482 0.045 9 3 no 0.408 0 0
1 29 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 29 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 PRO QB 52 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.287 0 0
1 30 PRO QD 25 no 100.0 96.1 0.516 0.537 0.021 12 2 no 0.364 0 0
1 30 PRO QG 34 no 100.0 99.3 1.242 1.251 0.008 10 1 no 0.213 0 0
1 31 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 36 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.156 0 0
1 31 ARG QG 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 32 VAL QG 2 no 90.0 85.7 0.134 0.156 0.022 38 12 no 0.262 0 0
1 33 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.035 0 0
1 33 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 34 CYS QB 3 no 100.0 98.9 0.958 0.969 0.011 21 3 no 0.228 0 0
1 35 LEU QB 38 no 100.0 100.0 0.274 0.274 0.000 9 3 no 0.000 0 0
1 35 LEU QD 4 no 100.0 99.4 2.061 2.074 0.013 21 4 no 0.266 0 0
1 36 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QE 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 36 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 38 HIS QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 39 LEU QB 14 no 100.0 99.9 1.497 1.498 0.001 16 7 no 0.087 0 0
1 39 LEU QD 8 no 100.0 0.0 0.000 0.003 0.003 18 4 no 0.172 0 0
1 40 TRP QB 22 no 100.0 100.0 1.998 1.998 0.000 12 0 no 0.039 0 0
1 41 GLN QB 13 no 100.0 98.9 0.571 0.577 0.006 16 6 no 0.200 0 0
1 41 GLN QE 53 no 100.0 0.0 0.000 0.031 0.031 6 2 no 0.295 0 0
1 41 GLN QG 10 no 100.0 99.6 2.597 2.607 0.010 17 5 no 0.372 0 0
1 42 HIS QB 19 no 100.0 78.0 0.007 0.009 0.002 14 4 no 0.195 0 0
1 44 LYS QB 60 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.109 0 0
1 44 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 CYS QB 9 no 100.0 99.0 0.566 0.571 0.005 18 9 no 0.198 0 0
1 46 VAL QG 1 no 100.0 99.9 16.058 16.080 0.022 42 16 no 0.284 0 0
1 47 ASN QD 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 48 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 49 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLU QB 32 no 100.0 99.7 0.069 0.069 0.000 11 4 no 0.059 0 0
1 50 GLU QG 12 no 100.0 99.7 3.668 3.677 0.009 16 5 no 0.213 0 0
1 51 LYS QB 31 no 100.0 100.0 1.148 1.148 0.000 11 4 no 0.026 0 0
1 51 LYS QD 24 no 100.0 99.9 0.918 0.919 0.001 12 2 no 0.090 0 0
1 51 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 44 no 100.0 100.0 1.211 1.211 0.000 8 4 no 0.000 0 0
1 52 ASN QB 7 no 100.0 99.2 1.182 1.192 0.009 20 9 no 0.233 0 0
1 52 ASN QD 6 no 100.0 98.3 1.984 2.019 0.035 20 5 no 0.312 0 0
1 53 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 LYS QB 28 no 100.0 98.8 2.018 2.043 0.024 12 6 no 0.282 0 0
1 54 LYS QD 57 no 100.0 99.0 1.810 1.829 0.019 5 3 no 0.282 0 0
1 54 LYS QE 30 no 100.0 98.5 0.963 0.978 0.014 11 4 no 0.198 0 0
1 54 LYS QG 47 no 100.0 98.7 1.117 1.132 0.014 7 4 no 0.198 0 0
1 55 ILE QG 16 no 100.0 99.4 4.307 4.332 0.025 15 3 no 0.249 0 0
1 56 LYS QB 15 no 100.0 98.3 2.247 2.285 0.038 16 12 no 0.312 0 0
1 56 LYS QD 27 no 100.0 99.1 2.509 2.532 0.023 12 6 no 0.238 0 0
1 56 LYS QE 21 no 100.0 98.9 2.410 2.436 0.026 14 8 no 0.302 0 0
1 56 LYS QG 18 no 100.0 88.1 0.211 0.240 0.029 15 9 no 0.250 0 0
1 57 PRO QD 40 no 100.0 100.0 0.496 0.496 0.000 9 7 no 0.008 0 0
1 57 PRO QG 56 no 100.0 96.8 1.066 1.100 0.035 5 2 no 0.266 0 0
1 58 PHE QB 37 no 100.0 99.4 1.229 1.237 0.008 9 3 no 0.161 0 0
1 59 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 PRO QB 45 no 100.0 97.2 0.300 0.308 0.009 7 0 no 0.221 0 0
1 61 PRO QD 20 no 90.0 100.0 0.178 0.178 0.000 14 5 no 0.017 0 0
1 62 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 CYS QB 5 no 100.0 99.8 1.835 1.838 0.003 20 2 no 0.201 0 0
1 64 LEU QB 17 no 100.0 100.0 0.819 0.819 0.000 15 4 no 0.000 0 0
1 64 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.081 0 0
1 68 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 49 no 100.0 99.0 0.881 0.890 0.009 6 0 no 0.263 0 0
1 70 VAL QG 48 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.320 0 0
1 73 ARG QB 46 no 100.0 98.8 0.362 0.366 0.004 7 2 no 0.221 0 0
1 73 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 73 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 11:09:56 PM GMT (wattos1)