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 |
|
|
557756 |
2m2e   |
18909 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.148
_Stereo_assign_list.Total_e_high_states 137.067
_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 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PHE QD 65 yes 90.0 86.8 2.794 3.218 0.423 4 0 yes 2.648 2 2
1 3 PHE QE 78 yes 90.0 88.1 2.074 2.355 0.281 1 0 yes 2.361 1 1
1 5 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 TRP QB 27 no 100.0 100.0 1.882 1.883 0.000 12 1 no 0.065 0 0
1 9 GLU QB 56 no 100.0 100.0 0.653 0.653 0.000 5 0 no 0.000 0 0
1 9 GLU QG 26 no 75.0 98.7 0.121 0.122 0.002 12 0 no 0.091 0 0
1 10 GLU QB 21 no 100.0 100.0 0.084 0.084 0.000 14 1 no 0.000 0 0
1 10 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.023 0 0
1 11 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLN QE 67 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.104 0 0
1 11 GLN QG 41 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.059 0 0
1 12 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 13 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.032 0 0
1 14 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.028 0 0
1 14 LEU QD 3 no 100.0 0.0 0.000 0.001 0.001 28 6 no 0.078 0 0
1 15 GLU QB 44 no 100.0 100.0 1.506 1.506 0.000 9 0 no 0.025 0 0
1 15 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 16 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 18 LEU QB 23 no 100.0 80.0 9.582 11.972 2.390 14 5 no 0.000 0 0
1 18 LEU QD 9 no 100.0 0.0 0.000 0.555 0.555 22 10 no 0.073 0 0
1 21 TYR QB 13 no 100.0 100.0 1.291 1.292 0.001 20 11 no 0.063 0 0
1 21 TYR QD 4 yes 100.0 100.0 44.748 44.761 0.013 27 10 no 0.191 0 0
1 21 TYR QE 8 yes 100.0 100.0 25.977 25.979 0.002 23 7 no 0.104 0 0
1 22 PRO QB 66 no 95.0 100.0 0.313 0.313 0.000 4 1 no 0.000 0 0
1 22 PRO QD 31 no 85.0 99.5 0.106 0.106 0.001 11 4 no 0.059 0 0
1 22 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 10 no 100.0 98.3 1.704 1.733 0.029 21 9 no 0.296 0 0
1 24 ASN QB 55 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.105 0 0
1 24 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.073 0 0
1 26 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QG 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 27 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QB 14 no 100.0 95.8 0.479 0.500 0.021 19 5 no 0.296 0 0
1 28 ARG QD 7 no 100.0 99.0 1.518 1.533 0.016 23 6 no 0.191 0 0
1 28 ARG QG 16 no 100.0 100.0 1.539 1.540 0.001 18 4 no 0.056 0 0
1 29 TRP QB 6 no 100.0 98.9 0.072 0.072 0.001 23 6 no 0.095 0 0
1 31 LYS QB 11 no 100.0 100.0 1.530 1.530 0.000 21 11 no 0.076 0 0
1 31 LYS QD 18 no 100.0 99.9 1.152 1.153 0.001 17 10 no 0.104 0 0
1 31 LYS QE 42 no 0.0 0.0 0.000 0.004 0.004 10 6 no 0.178 0 0
1 34 GLU QB 49 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 34 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 VAL QG 1 no 100.0 100.0 11.060 11.061 0.000 51 14 no 0.091 0 0
1 37 PRO QD 30 no 65.0 92.3 0.015 0.016 0.001 11 4 no 0.141 0 0
1 37 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 19 no 100.0 99.8 0.964 0.966 0.002 16 4 no 0.201 0 0
1 39 ARG QD 63 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.393 0 0
1 41 LYS QG 15 no 100.0 99.9 1.244 1.245 0.001 18 4 no 0.108 0 0
1 43 ASP QB 17 no 100.0 99.7 1.773 1.779 0.006 17 2 no 0.216 0 0
1 44 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.050 0 0
1 45 MET QB 37 no 100.0 98.8 0.645 0.653 0.008 10 1 no 0.160 0 0
1 45 MET QG 28 no 100.0 100.0 0.053 0.053 0.000 12 3 no 0.000 0 0
1 46 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 47 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 2 no 100.0 59.6 0.527 0.884 0.357 31 11 no 0.181 0 0
1 48 TYR QD 12 yes 100.0 100.0 12.262 12.264 0.002 20 4 no 0.092 0 0
1 48 TYR QE 40 yes 100.0 100.0 5.074 5.075 0.001 10 4 no 0.131 0 0
1 49 LYS QG 34 no 20.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 50 GLU QB 43 no 100.0 100.0 0.017 0.017 0.000 9 0 no 0.000 0 0
1 50 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 24 no 100.0 100.0 0.147 0.147 0.000 13 6 no 0.000 0 0
1 51 LEU QD 5 no 100.0 0.0 0.000 0.007 0.007 24 14 no 0.181 0 0
1 52 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 53 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 54 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 65 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
stop_
save_
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