NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386984 |
1m39   |
5503 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m39
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 10.8
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 20.803
_Stereo_assign_list.Total_e_high_states 40.757
_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 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.022 0 0
1 4 GLY QA 24 no 0.0 0.0 0.000 0.001 0.001 9 2 no 0.051 0 0
1 5 ASP QB 63 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.059 0 0
1 6 PHE QB 9 no 4.0 0.0 0.000 0.189 0.189 13 0 no 0.934 0 8
1 7 LEU QB 45 no 100.0 0.0 0.000 0.008 0.008 5 1 no 0.201 0 0
1 7 LEU QD 31 no 44.0 13.0 0.188 1.443 1.255 7 1 yes 1.776 11 23
1 9 VAL QG 15 yes 100.0 37.2 0.260 0.698 0.438 11 0 yes 0.766 0 22
1 10 MET QG 38 no 92.0 0.2 0.000 0.137 0.137 6 3 yes 0.684 0 20
1 24 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QB 6 no 100.0 0.0 0.000 1.048 1.048 14 1 yes 1.069 15 25
1 28 LYS QB 23 no 40.0 100.0 0.021 0.021 0.000 9 0 no 0.005 0 0
1 29 LEU QB 37 no 100.0 0.0 0.000 0.018 0.018 6 1 no 0.153 0 0
1 29 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 30 PHE QB 5 yes 76.0 28.7 1.238 4.317 3.079 15 3 yes 0.822 0 26
1 31 ASP QB 43 no 40.0 66.3 0.012 0.018 0.006 5 0 no 0.113 0 0
1 32 ASP QB 36 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.197 0 0
1 33 ASP QB 30 no 0.0 0.0 0.000 0.286 0.286 7 0 no 0.768 0 13
1 34 GLU QB 62 no 76.0 37.6 0.145 0.385 0.240 2 0 yes 1.146 3 6
1 36 GLY QA 18 yes 100.0 80.4 2.508 3.120 0.612 11 1 yes 0.870 0 25
1 38 ILE QG 3 no 96.0 88.4 1.153 1.305 0.152 20 3 yes 1.528 1 3
1 39 SER QB 51 no 96.0 0.0 0.000 0.007 0.007 4 0 no 0.145 0 0
1 40 PHE QB 7 no 100.0 95.3 0.421 0.442 0.021 14 2 no 0.219 0 0
1 41 LYS QB 42 no 100.0 0.0 0.000 0.014 0.014 5 0 no 0.163 0 0
1 41 LYS QD 50 no 8.0 97.5 0.009 0.010 0.000 4 0 no 0.056 0 0
1 42 ASN QB 14 no 24.0 0.0 0.000 1.653 1.653 12 4 yes 0.992 0 25
1 42 ASN QD 53 yes 100.0 99.1 0.790 0.797 0.007 4 4 no 0.430 0 0
1 43 LEU QB 17 no 88.0 0.0 0.000 0.030 0.030 11 1 no 0.181 0 0
1 44 LYS QG 20 no 0.0 0.0 0.000 0.568 0.568 11 2 no 0.593 0 16
1 46 VAL QG 8 no 44.0 12.4 0.174 1.400 1.226 13 0 yes 1.133 2 49
1 49 GLU QB 49 yes 88.0 79.9 0.237 0.296 0.059 4 0 yes 1.033 1 2
1 50 LEU QB 32 yes 100.0 99.3 1.507 1.518 0.011 7 2 no 0.224 0 0
1 50 LEU QD 4 no 48.0 2.4 0.021 0.874 0.854 18 5 yes 1.254 3 28
1 51 GLY QA 56 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.090 0 0
1 53 ASN QD 64 no 96.0 91.6 0.029 0.031 0.003 1 0 no 0.571 0 2
1 54 LEU QD 58 no 60.0 5.1 0.022 0.427 0.406 3 1 yes 1.544 4 8
1 56 ASP QB 12 no 100.0 0.0 0.000 0.032 0.032 12 2 no 0.260 0 0
1 57 GLU QB 48 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.157 0 0
1 57 GLU QG 41 no 100.0 0.0 0.000 0.007 0.007 5 0 no 0.195 0 0
1 58 GLU QG 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0
1 59 LEU QB 22 no 96.0 0.0 0.000 0.581 0.581 10 1 yes 0.856 0 24
1 59 LEU QD 1 no 72.0 12.3 0.759 6.151 5.392 43 7 yes 1.689 46 104
1 60 GLN QE 10 no 52.0 67.9 0.096 0.142 0.046 13 4 no 0.545 0 10
1 60 GLN QG 13 no 100.0 0.0 0.000 0.055 0.055 12 4 no 0.565 0 2
1 61 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 MET QB 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.047 0 0
1 63 ILE QG 26 no 0.0 0.0 0.000 0.004 0.004 8 2 no 0.091 0 0
1 64 ASP QB 25 no 16.0 0.0 0.000 0.022 0.022 8 0 no 0.217 0 0
1 65 GLU QG 46 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.213 0 0
1 67 ASP QB 11 no 100.0 0.0 0.000 0.339 0.339 12 2 yes 0.764 0 17
1 68 ARG QB 29 no 100.0 0.0 0.000 0.010 0.010 7 0 no 0.247 0 0
1 69 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 70 GLY QA 35 no 60.0 16.7 0.005 0.029 0.024 6 0 no 0.439 0 0
1 71 ASP QB 40 no 0.0 0.0 0.000 0.006 0.006 5 0 no 0.133 0 0
1 72 GLY QA 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.065 0 0
1 73 GLU QB 28 no 100.0 0.5 0.000 0.010 0.010 7 0 no 0.136 0 0
1 74 VAL QG 2 yes 100.0 89.0 10.244 11.512 1.268 33 5 yes 0.942 0 61
1 75 SER QB 33 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.059 0 0
1 76 GLU QB 21 no 92.0 0.0 0.000 0.195 0.195 10 0 yes 1.194 1 5
1 77 GLN QE 55 no 28.0 2.2 0.007 0.316 0.309 3 0 no 0.834 0 8
1 78 GLU QB 16 no 96.0 2.3 0.001 0.029 0.028 11 1 no 0.387 0 0
1 78 GLU QG 27 no 8.0 0.0 0.000 0.022 0.022 7 0 no 0.259 0 0
1 79 PHE QB 19 no 100.0 0.0 0.000 0.036 0.036 11 2 no 0.257 0 0
1 80 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.042 0 0
1 80 LEU QD 39 no 48.0 70.9 0.107 0.151 0.044 5 0 yes 1.068 2 3
stop_
save_
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