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 |
|
|
585810 |
2m8u   |
19274 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 140.276
_Stereo_assign_list.Total_e_high_states 597.458
_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 6 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 8 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 10 LYS QD 75 no 0.0 0.0 0.000 0.009 0.009 4 2 no 0.252 0 0
1 12 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 13 VAL QG 6 no 100.0 28.5 2.879 10.094 7.215 24 11 yes 3.691 12 12
1 14 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 17 PHE QB 13 yes 100.0 36.7 2.471 6.740 4.269 18 10 no 0.700 0 1
1 17 PHE QD 5 no 70.0 51.7 26.374 50.983 24.609 27 16 yes 3.738 84 101
1 17 PHE QE 23 no 70.0 53.7 10.555 19.642 9.088 14 9 yes 2.075 45 53
1 18 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 18 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 18 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 19 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 PHE QB 36 no 95.0 94.7 0.066 0.070 0.004 10 4 no 0.000 0 0
1 20 PHE QD 35 yes 95.0 94.4 15.343 16.249 0.906 10 4 yes 1.728 4 6
1 21 ASP QB 31 no 95.0 1.4 0.162 11.530 11.368 10 2 yes 2.927 2 2
1 22 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 76 no 100.0 58.4 3.294 5.645 2.351 4 3 no 0.081 0 0
1 27 TYR QB 30 no 95.0 84.4 1.625 1.926 0.300 11 7 no 0.463 0 0
1 27 TYR QD 7 yes 85.0 82.8 42.271 51.076 8.805 23 7 yes 3.751 35 48
1 27 TYR QE 52 yes 85.0 81.5 20.966 25.719 4.753 6 2 yes 4.045 11 14
1 28 VAL QG 12 no 95.0 0.0 0.000 9.669 9.669 18 10 no 0.700 0 1
1 30 VAL QG 34 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.196 0 0
1 31 ASP QB 91 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.192 0 0
1 32 TYR QB 21 no 100.0 98.1 0.289 0.295 0.005 14 5 no 0.170 0 0
1 32 TYR QD 17 yes 100.0 100.0 28.811 28.813 0.001 16 6 no 0.102 0 0
1 32 TYR QE 19 yes 100.0 100.0 31.158 31.161 0.004 15 7 no 0.207 0 0
1 33 LEU QB 9 no 100.0 30.8 5.405 17.544 12.139 22 8 yes 1.979 6 6
1 33 LEU QD 1 no 100.0 97.7 9.803 10.037 0.234 38 15 no 0.442 0 0
1 34 ARG QB 37 no 100.0 100.0 1.949 1.949 0.000 9 0 no 0.033 0 0
1 34 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QG 24 no 100.0 99.1 1.139 1.149 0.011 13 2 no 0.256 0 0
1 35 LYS QB 39 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.124 0 0
1 35 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 3 no 100.0 75.7 8.007 10.580 2.573 32 16 yes 1.206 2 5
1 37 LEU QB 8 no 100.0 99.5 3.270 3.287 0.017 23 9 no 0.256 0 0
1 37 LEU QD 4 no 100.0 93.9 34.017 36.228 2.212 27 11 no 0.041 0 0
1 38 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASN QD 99 no 100.0 100.0 0.633 0.633 0.000 1 0 no 0.000 0 0
1 39 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 47 no 95.0 100.0 0.576 0.576 0.000 6 0 no 0.000 0 0
1 47 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 15 no 100.0 98.1 1.307 1.332 0.025 17 5 no 0.305 0 0
1 50 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 51 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QB 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.093 0 0
1 52 MET QG 27 no 100.0 99.1 2.836 2.862 0.026 12 2 no 0.305 0 0
1 53 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.043 0 0
1 54 TYR QB 29 no 50.0 6.8 0.098 1.439 1.341 11 4 no 0.166 0 0
1 54 TYR QD 41 yes 100.0 99.9 19.444 19.456 0.012 8 1 no 0.301 0 0
1 54 TYR QE 73 yes 100.0 99.9 7.558 7.567 0.009 4 1 no 0.242 0 0
1 55 GLU QB 55 no 100.0 99.2 0.491 0.495 0.004 5 2 no 0.166 0 0
1 55 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 22 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.198 0 0
1 58 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 77 no 0.0 0.0 0.000 4.095 4.095 4 4 no 0.025 0 0
1 63 TYR QB 51 no 100.0 100.0 0.104 0.104 0.000 6 1 no 0.000 0 0
1 63 TYR QD 32 yes 100.0 100.0 22.858 22.860 0.001 10 3 no 0.148 0 0
1 63 TYR QE 78 yes 100.0 100.0 9.218 9.219 0.001 3 2 no 0.105 0 0
1 64 VAL QG 28 no 100.0 0.0 0.000 0.433 0.433 12 8 no 0.244 0 0
1 65 GLN QB 26 no 100.0 84.6 0.230 0.272 0.042 12 1 no 0.104 0 0
1 65 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 TYR QB 25 no 70.0 38.6 0.505 1.308 0.803 13 10 no 0.097 0 0
1 66 TYR QD 20 yes 100.0 98.3 19.036 19.365 0.329 14 5 no 0.137 0 0
1 66 TYR QE 18 yes 100.0 98.0 42.642 43.491 0.849 16 8 no 0.210 0 0
1 67 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 69 PHE QB 38 no 100.0 100.0 0.149 0.149 0.000 9 2 no 0.000 0 0
1 69 PHE QD 11 yes 100.0 100.0 24.722 24.729 0.007 18 7 no 0.170 0 0
1 70 VAL QG 2 no 100.0 47.4 13.084 27.601 14.517 33 14 yes 2.357 6 6
1 72 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.051 0 0
1 73 LEU QD 10 no 75.0 0.0 0.000 17.197 17.197 22 12 no 0.307 0 0
1 74 PHE QB 53 no 100.0 100.0 0.455 0.455 0.000 6 4 no 0.017 0 0
1 74 PHE QD 14 yes 100.0 100.0 23.667 23.677 0.011 18 11 no 0.252 0 0
1 74 PHE QE 16 yes 100.0 99.9 17.713 17.727 0.014 17 13 no 0.307 0 0
1 75 LEU QB 56 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.243 0 0
1 75 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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