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 |
|
|
577236 |
2mf4   |
19536 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mf4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.040
_Stereo_assign_list.Total_e_high_states 308.892
_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 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 7 ARG QD 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 8 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QE 67 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 8 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 10 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 11 ILE QG 39 no 100.0 100.0 1.591 1.591 0.000 11 0 no 0.031 0 0
1 13 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 31 no 100.0 100.0 1.323 1.323 0.000 13 1 no 0.048 0 0
1 14 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.012 0 0
1 15 VAL QG 1 no 100.0 100.0 27.067 27.068 0.000 48 8 no 0.027 0 0
1 17 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 26 no 100.0 99.9 3.128 3.129 0.002 16 5 no 0.052 0 0
1 18 LEU QD 6 no 100.0 100.0 22.399 22.399 0.000 40 10 no 0.022 0 0
1 19 LEU QB 21 no 100.0 100.0 0.360 0.360 0.000 19 5 no 0.000 0 0
1 19 LEU QD 9 no 100.0 100.0 19.902 19.905 0.003 37 14 no 0.064 0 0
1 22 VAL QG 5 no 100.0 100.0 16.864 16.867 0.003 42 9 no 0.057 0 0
1 23 LEU QD 14 no 100.0 100.0 8.354 8.354 0.000 29 6 no 0.021 0 0
1 25 LEU QB 28 no 100.0 100.0 0.223 0.223 0.000 15 5 no 0.013 0 0
1 25 LEU QD 19 no 100.0 100.0 4.242 4.243 0.001 20 5 no 0.035 0 0
1 26 GLU QB 38 no 100.0 100.0 1.358 1.358 0.000 11 0 no 0.000 0 0
1 27 PRO QB 49 no 100.0 100.0 0.204 0.204 0.000 7 0 no 0.000 0 0
1 27 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QG 43 no 100.0 100.0 0.417 0.417 0.000 10 0 no 0.016 0 0
1 28 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ARG QG 72 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 30 LEU QB 37 no 100.0 100.0 0.695 0.695 0.000 12 5 no 0.020 0 0
1 30 LEU QD 10 no 100.0 100.0 6.372 6.372 0.000 36 9 no 0.025 0 0
1 31 ASP QB 27 no 100.0 99.9 2.365 2.367 0.002 15 2 no 0.052 0 0
1 32 PRO QB 55 no 100.0 100.0 0.259 0.259 0.000 6 1 no 0.000 0 0
1 32 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 36 PHE QB 33 no 100.0 100.0 0.983 0.983 0.000 13 5 no 0.000 0 0
1 37 LEU QB 45 no 100.0 100.0 1.759 1.759 0.000 10 4 no 0.021 0 0
1 37 LEU QD 41 no 100.0 100.0 3.141 3.141 0.000 11 4 no 0.015 0 0
1 39 LEU QB 23 no 100.0 100.0 2.172 2.172 0.000 18 8 no 0.000 0 0
1 39 LEU QD 12 no 100.0 100.0 8.892 8.892 0.000 32 10 no 0.022 0 0
1 41 VAL QG 4 no 100.0 100.0 23.256 23.257 0.001 43 18 no 0.042 0 0
1 44 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 18 no 100.0 100.0 4.793 4.794 0.001 21 11 no 0.038 0 0
1 45 LEU QD 16 no 100.0 100.0 6.202 6.203 0.001 23 6 no 0.034 0 0
1 46 GLY QA 34 no 100.0 100.0 1.910 1.910 0.000 13 6 no 0.000 0 0
1 47 VAL QG 20 no 100.0 100.0 12.296 12.296 0.000 19 1 no 0.026 0 0
1 49 PHE QB 25 no 100.0 100.0 0.506 0.506 0.000 17 10 no 0.000 0 0
1 50 VAL QG 3 no 100.0 100.0 13.674 13.678 0.004 44 5 no 0.065 0 0
1 53 VAL QG 2 no 100.0 100.0 32.256 32.258 0.002 46 8 no 0.052 0 0
1 54 ASN QB 40 no 100.0 100.0 1.707 1.707 0.000 11 3 no 0.014 0 0
1 54 ASN QD 15 no 100.0 100.0 5.484 5.486 0.002 25 10 no 0.052 0 0
1 58 PRO QB 77 no 100.0 99.9 0.127 0.127 0.000 2 1 no 0.024 0 0
1 58 PRO QG 69 no 100.0 100.0 0.434 0.434 0.000 3 3 no 0.000 0 0
1 59 VAL QG 8 no 100.0 100.0 16.289 16.291 0.002 38 5 no 0.057 0 0
1 61 VAL QG 11 no 100.0 100.0 10.958 10.960 0.002 34 3 no 0.049 0 0
1 62 LYS QB 35 no 100.0 99.8 0.380 0.381 0.001 12 0 no 0.086 0 0
1 62 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 32 no 100.0 100.0 2.367 2.367 0.000 13 5 no 0.027 0 0
1 66 LEU QD 7 no 100.0 100.0 17.670 17.671 0.001 40 14 no 0.030 0 0
1 67 TYR QB 59 no 100.0 99.9 0.202 0.202 0.000 5 0 no 0.056 0 0
1 68 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 HIS QB 30 no 100.0 100.0 2.780 2.780 0.000 13 1 no 0.010 0 0
1 70 PRO QB 58 no 100.0 100.0 0.849 0.849 0.000 5 0 no 0.000 0 0
1 70 PRO QD 52 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.095 0 0
1 70 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 PRO QD 22 no 100.0 100.0 1.012 1.012 0.000 18 2 no 0.000 0 0
1 72 PRO QG 44 no 100.0 99.7 0.132 0.132 0.000 10 1 no 0.030 0 0
1 75 PHE QB 17 no 100.0 100.0 3.015 3.015 0.000 21 5 no 0.000 0 0
1 77 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 HIS QB 42 no 100.0 100.0 0.358 0.358 0.000 10 0 no 0.000 0 0
1 79 ILE QG 29 no 100.0 100.0 2.347 2.347 0.000 14 0 no 0.027 0 0
1 81 GLU QB 51 no 100.0 100.0 1.935 1.935 0.000 6 0 no 0.016 0 0
1 81 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 SER QB 24 no 100.0 100.0 1.191 1.192 0.000 17 5 no 0.032 0 0
1 83 LEU QD 13 no 100.0 100.0 10.653 10.653 0.001 31 7 no 0.058 0 0
stop_
save_
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