NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397517 |
1szl   |
6175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1szl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.196
_Stereo_assign_list.Total_e_high_states 69.085
_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 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 3 GLU QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.095 0 0
1 3 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 5 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 ILE QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 7 TYR QB 5 no 100.0 99.9 3.289 3.292 0.003 17 5 no 0.076 0 0
1 8 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 9 ASN QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 10 TRP QB 19 no 100.0 99.7 2.172 2.178 0.006 11 5 no 0.079 0 0
1 11 SER QB 56 no 0.0 0.0 0.000 0.002 0.002 4 2 no 0.072 0 0
1 12 PRO QB 59 no 95.0 100.0 0.078 0.078 0.000 3 1 no 0.000 0 0
1 12 PRO QD 55 no 100.0 99.7 1.042 1.046 0.003 4 2 no 0.076 0 0
1 12 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 13 TRP QB 14 no 100.0 99.9 1.873 1.875 0.003 12 3 no 0.072 0 0
1 14 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 16 CYS QB 32 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.097 0 0
1 17 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.081 0 0
1 19 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 21 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 23 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 24 GLY QA 18 no 100.0 99.4 1.635 1.645 0.010 11 0 no 0.096 0 0
1 25 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 6 no 100.0 99.6 1.786 1.794 0.008 16 2 no 0.086 0 0
1 26 ARG QG 47 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.083 0 0
1 27 MET QG 13 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.074 0 0
1 28 ARG QB 7 no 100.0 99.9 4.578 4.582 0.004 16 5 no 0.079 0 0
1 28 ARG QD 11 no 100.0 100.0 2.744 2.745 0.001 14 8 no 0.060 0 0
1 28 ARG QG 2 no 100.0 99.5 0.531 0.534 0.003 22 4 no 0.075 0 0
1 30 ARG QB 17 no 100.0 99.7 0.936 0.938 0.002 11 0 no 0.081 0 0
1 30 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 31 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 LEU QD 1 no 100.0 99.9 12.140 12.148 0.009 31 12 no 0.102 0 0
1 33 LYS QB 16 no 100.0 99.8 4.355 4.361 0.007 11 0 no 0.087 0 0
1 33 LYS QD 65 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 35 GLN QB 10 no 100.0 99.7 4.223 4.234 0.011 14 6 no 0.087 0 0
1 35 GLN QE 8 no 100.0 0.0 0.000 0.004 0.004 16 6 no 0.076 0 0
1 35 GLN QG 12 no 100.0 99.9 3.732 3.738 0.005 13 2 no 0.078 0 0
1 36 LEU QD 22 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.118 0 0
1 37 ASP QB 39 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.089 0 0
1 38 LEU QB 45 no 100.0 100.0 0.340 0.340 0.000 4 0 no 0.000 0 0
1 38 LEU QD 24 no 100.0 99.9 2.450 2.452 0.002 8 2 no 0.080 0 0
1 39 SER QB 38 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.086 0 0
1 40 VAL QG 9 no 100.0 99.9 10.614 10.624 0.010 15 4 no 0.117 0 0
1 41 PRO QB 44 no 100.0 99.6 2.029 2.036 0.007 4 0 no 0.084 0 0
1 42 CYS QB 4 no 100.0 99.2 0.662 0.667 0.005 17 3 no 0.095 0 0
1 43 PRO QD 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 44 ASP QB 15 no 100.0 99.7 2.834 2.841 0.007 11 0 no 0.101 0 0
1 46 GLN QB 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 46 GLN QE 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 46 GLN QG 28 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.092 0 0
1 47 ASP QB 3 no 100.0 99.5 1.595 1.603 0.008 19 4 no 0.079 0 0
1 48 PHE QB 21 no 100.0 99.6 0.782 0.786 0.003 9 0 no 0.103 0 0
1 49 GLN QB 26 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.073 0 0
1 49 GLN QE 37 no 100.0 99.1 0.822 0.830 0.008 6 2 no 0.102 0 0
1 50 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 36 no 100.0 99.9 1.332 1.333 0.001 6 2 no 0.105 0 0
1 51 CYS QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 52 MET QB 25 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0
1 53 GLY QA 62 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 54 PRO QB 40 no 100.0 100.0 0.315 0.315 0.000 5 2 no 0.000 0 0
1 54 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 55 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 56 CYS QB 20 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.091 0 0
1 57 SER QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 59 GLU QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 60 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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