NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390189 |
1o5p   |
5969 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1o5p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 26.2
_Stereo_assign_list.Model_count 60
_Stereo_assign_list.Total_e_low_states 429.233
_Stereo_assign_list.Total_e_high_states 497.344
_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 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 4 no 100.0 45.0 0.963 2.140 1.177 14 0 yes 1.029 21 61
1 15 ASP QB 20 no 91.7 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 16 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 36 no 100.0 82.4 0.187 0.227 0.040 3 0 no 0.215 0 0
1 23 GLY QA 6 no 100.0 33.4 1.413 4.230 2.816 14 8 yes 1.478 112 240
1 25 GLY QA 29 no 100.0 89.7 0.265 0.295 0.030 4 0 no 0.224 0 0
1 26 LEU QD 1 no 100.0 62.0 8.670 13.976 5.306 21 10 yes 1.258 69 431
1 29 GLY QA 55 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 33 ASP QB 19 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 36 GLN QB 54 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.184 0 0
1 36 GLN QE 5 no 100.0 30.0 0.433 1.445 1.012 14 8 yes 0.909 0 69
1 37 CYS QB 14 no 100.0 42.5 0.091 0.215 0.123 8 4 yes 1.240 53 120
1 39 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 9 no 100.0 78.1 4.090 5.236 1.146 10 0 yes 0.756 0 135
1 43 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 7 no 100.0 36.3 1.158 3.190 2.032 11 0 yes 1.019 16 232
1 45 LEU QD 2 no 100.0 78.6 20.332 25.884 5.552 18 4 yes 1.176 107 436
1 47 CYS QB 28 no 10.0 93.7 0.004 0.004 0.000 4 0 no 0.066 0 0
1 51 ASP QB 27 no 93.3 62.2 0.007 0.012 0.004 4 0 no 0.142 0 0
1 55 VAL QG 51 no 100.0 100.0 0.028 0.028 0.000 2 0 no 0.400 0 0
1 58 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 49 no 93.3 17.4 0.000 0.000 0.000 2 0 no 0.035 0 0
1 61 GLY QA 8 no 100.0 54.2 0.310 0.572 0.262 10 0 no 0.342 0 0
1 67 LEU QD 48 no 100.0 91.5 2.749 3.005 0.255 2 0 no 0.846 0 20
1 69 VAL QG 13 no 100.0 71.1 2.987 4.200 1.213 8 4 yes 1.468 120 128
1 72 SER QB 18 no 100.0 72.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 73 PHE QD 61 no 100.0 99.8 0.651 0.652 0.001 1 0 no 0.110 0 0
1 75 GLY QA 47 no 100.0 100.0 0.541 0.541 0.000 2 0 no 0.000 0 0
1 76 PHE QB 46 no 100.0 12.7 0.012 0.090 0.079 2 0 no 0.441 0 0
1 77 LEU QB 45 no 100.0 100.0 0.095 0.095 0.000 2 0 no 0.017 0 0
1 77 LEU QD 44 no 100.0 52.1 0.712 1.366 0.654 2 0 yes 0.861 0 60
1 78 PHE QB 43 no 8.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 17 no 1.7 77.0 0.001 0.001 0.000 6 0 no 0.120 0 0
1 80 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 TRP QB 26 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.178 0 0
1 86 VAL QG 3 no 100.0 69.5 7.064 10.158 3.095 17 0 yes 1.226 91 180
1 87 ASP QB 41 no 91.7 98.7 0.007 0.008 0.000 2 0 no 0.038 0 0
1 88 CYS QB 25 no 100.0 98.7 0.500 0.507 0.007 4 0 no 0.166 0 0
1 93 CYS QB 12 no 88.3 74.2 0.009 0.013 0.003 8 4 no 0.107 0 0
1 94 GLN QE 34 no 100.0 76.1 0.057 0.075 0.018 4 4 no 0.298 0 0
1 94 GLN QG 10 no 100.0 93.0 1.573 1.691 0.118 9 4 no 0.298 0 0
1 96 GLY QA 24 no 100.0 2.2 4.609 213.551 208.942 4 0 yes 10.473 120 120
1 97 LEU QB 35 no 100.0 98.4 0.189 0.192 0.003 3 0 no 0.097 0 0
1 97 LEU QD 22 no 100.0 34.8 1.032 2.970 1.938 6 4 yes 1.206 93 179
1 99 ASP QB 16 no 100.0 97.9 0.046 0.047 0.001 6 0 no 0.099 0 0
1 103 ASN QB 11 no 100.0 96.3 0.148 0.153 0.006 8 2 no 0.174 0 0
1 103 ASN QD 32 no 100.0 100.0 2.803 2.804 0.001 4 2 no 0.066 0 0
1 104 GLY QA 40 no 100.0 19.1 0.143 0.748 0.605 2 0 yes 0.767 0 60
1 105 PRO QB 60 no 3.3 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 105 PRO QD 33 no 0.0 0.0 0.000 0.570 0.570 4 4 yes 1.039 4 182
1 107 GLY QA 23 no 100.0 0.7 1.289 193.365 192.076 4 0 yes 10.211 120 120
1 108 VAL QG 15 no 100.0 44.8 0.090 0.200 0.110 6 0 no 0.829 0 4
1 110 ILE QG 39 no 100.0 100.0 0.698 0.698 0.000 2 0 no 0.000 0 0
1 112 PHE QB 38 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.132 0 0
1 113 ASN QB 31 no 100.0 100.0 1.882 1.882 0.000 4 2 no 0.000 0 0
1 113 ASN QD 37 no 100.0 100.0 0.219 0.219 0.000 3 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 8:47:11 PM GMT (wattos1)