NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
474426 |
2klz   |
16405 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 18.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 8.973
_Stereo_assign_list.Total_e_high_states 34.129
_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 2 SER QB 53 no 40.0 97.6 0.399 0.409 0.010 2 0 no 0.306 0 0
1 3 LEU QB 39 no 80.0 92.2 0.050 0.054 0.004 3 1 no 0.610 0 1
1 3 LEU QD 28 no 100.0 100.0 0.016 0.016 0.000 4 1 no 0.399 0 0
1 4 ASP QB 35 yes 100.0 99.9 2.086 2.089 0.003 3 0 no 0.096 0 0
1 5 GLU QB 66 no 60.0 43.3 0.052 0.119 0.068 1 0 no 0.515 0 2
1 5 GLU QG 52 no 70.0 69.2 0.346 0.500 0.154 2 0 yes 0.841 0 9
1 6 ASP QB 51 yes 90.0 86.6 0.162 0.187 0.025 2 0 no 0.500 0 1
1 7 GLU QB 50 yes 100.0 99.5 2.410 2.422 0.013 2 0 no 0.227 0 0
1 7 GLU QG 34 yes 90.0 87.1 1.161 1.334 0.172 3 0 yes 1.143 1 2
1 8 GLU QB 22 yes 100.0 100.0 1.139 1.140 0.000 4 0 no 0.045 0 0
1 8 GLU QG 49 no 50.0 61.4 0.192 0.312 0.120 2 0 no 0.755 0 8
1 9 ASP QB 9 no 90.0 91.5 0.059 0.065 0.006 6 0 no 0.272 0 0
1 10 LEU QB 4 yes 80.0 79.1 0.326 0.412 0.086 10 4 no 0.658 0 2
1 10 LEU QD 3 no 80.0 10.8 0.044 0.407 0.363 10 4 no 0.658 0 2
1 11 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 GLN QG 27 no 70.0 99.1 0.481 0.486 0.004 4 1 no 0.166 0 0
1 12 ARG QB 21 no 90.0 100.0 0.049 0.049 0.000 4 0 no 0.000 0 0
1 12 ARG QD 26 no 70.0 66.5 0.891 1.340 0.449 4 1 yes 1.611 7 9
1 12 ARG QG 15 no 70.0 52.0 0.489 0.940 0.451 5 1 yes 1.203 7 7
1 14 LEU QB 7 yes 100.0 100.0 1.554 1.554 0.000 8 4 no 0.043 0 0
1 14 LEU QD 2 no 90.0 93.8 0.647 0.690 0.043 10 2 no 0.647 0 1
1 16 LEU QB 8 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 16 LEU QD 12 no 100.0 100.0 2.342 2.342 0.000 5 0 no 0.000 0 0
1 17 SER QB 48 no 60.0 85.0 0.045 0.053 0.008 2 0 no 0.283 0 0
1 18 ARG QB 33 yes 80.0 70.6 0.822 1.165 0.343 3 0 yes 1.393 2 2
1 18 ARG QD 65 no 10.0 50.6 0.006 0.012 0.006 1 0 no 0.210 0 0
1 18 ARG QG 64 no 30.0 80.2 0.070 0.088 0.017 1 0 no 0.318 0 0
1 19 GLN QB 25 no 10.0 100.0 0.012 0.012 0.000 4 1 no 0.000 0 0
1 19 GLN QG 14 no 20.0 54.0 0.027 0.050 0.023 5 1 no 0.460 0 0
1 20 GLU QB 20 yes 100.0 99.8 3.287 3.294 0.007 4 0 no 0.129 0 0
1 20 GLU QG 32 no 10.0 41.1 0.008 0.019 0.011 3 0 no 0.172 0 0
1 21 ILE QG 5 no 60.0 53.7 0.189 0.352 0.163 9 0 no 0.680 0 4
1 22 ASP QB 19 no 90.0 32.3 0.001 0.002 0.001 4 0 no 0.091 0 0
1 23 MET QB 18 no 100.0 99.9 0.067 0.067 0.000 4 0 no 0.487 0 0
1 25 ASP QB 63 no 90.0 75.6 0.003 0.005 0.001 1 0 no 0.152 0 0
1 26 GLU QB 31 no 70.0 61.3 0.239 0.390 0.151 3 0 yes 0.885 0 8
1 26 GLU QG 47 no 10.0 21.7 0.000 0.002 0.001 2 0 no 0.113 0 0
1 27 GLU QB 62 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.033 0 0
1 27 GLU QG 46 no 40.0 38.1 0.050 0.132 0.082 2 0 no 0.708 0 2
1 29 ASP QB 37 yes 90.0 94.2 0.392 0.417 0.024 3 1 no 0.487 0 0
1 30 LEU QB 45 yes 100.0 100.0 0.122 0.122 0.000 2 0 no 0.000 0 0
1 30 LEU QD 24 no 90.0 100.0 0.669 0.669 0.000 4 1 no 0.000 0 0
1 31 ARG QB 40 no 50.0 11.5 0.079 0.682 0.603 3 2 no 0.486 0 0
1 31 ARG QD 11 no 50.0 8.0 0.075 0.942 0.867 6 2 yes 1.234 2 12
1 31 ARG QG 30 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.110 0 0
1 32 ARG QB 13 no 90.0 35.6 0.088 0.247 0.159 5 1 yes 0.527 0 9
1 32 ARG QD 16 no 90.0 85.6 0.319 0.373 0.054 5 2 no 0.010 0 0
1 32 ARG QG 6 no 50.0 18.9 0.195 1.029 0.834 8 4 yes 1.509 3 8
1 34 ILE QG 1 no 90.0 29.4 0.529 1.800 1.270 10 2 no 0.043 0 0
1 35 GLN QB 36 no 50.0 7.7 0.053 0.679 0.627 3 1 no 0.758 0 2
1 35 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QB 10 no 10.0 90.9 0.007 0.007 0.001 6 1 no 0.082 0 0
1 36 LEU QD 23 no 90.0 78.5 1.760 2.243 0.483 4 1 yes 2.167 1 1
1 37 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QB 44 no 20.0 14.6 0.002 0.014 0.012 2 0 no 0.235 0 0
1 38 MET QG 60 no 40.0 23.4 0.007 0.031 0.024 1 0 no 0.309 0 0
1 39 GLN QB 29 no 60.0 26.9 0.051 0.190 0.139 3 0 no 0.649 0 4
1 39 GLN QG 43 no 50.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 40 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 41 no 50.0 60.1 0.016 0.026 0.010 2 0 no 0.230 0 0
1 42 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 ARG QB 55 no 20.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 43 ARG QD 57 no 60.0 22.5 0.137 0.608 0.471 2 2 yes 1.008 1 2
1 43 ARG QG 56 no 70.0 0.5 0.000 0.050 0.050 2 2 no 0.413 0 0
1 44 ASN QB 54 yes 90.0 60.0 0.836 1.394 0.558 2 1 yes 1.592 3 3
1 45 LEU QB 58 no 90.0 98.1 0.041 0.042 0.001 1 0 no 0.590 0 1
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 1:28:10 PM GMT (wattos1)