NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600131 |
2n3u   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.551
_Stereo_assign_list.Total_e_high_states 311.931
_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 12 LEU QD 72 no 100.0 100.0 7.027 7.027 0.000 14 2 no 0.000 0 0
1 24 VAL QG 43 no 100.0 100.0 1.948 1.949 0.001 24 10 no 0.053 0 0
1 25 LEU QD 31 no 10.0 90.2 0.000 0.000 0.000 28 8 no 0.016 0 0
1 27 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.002 0 0
1 28 LEU QD 34 no 20.0 99.9 0.001 0.001 0.000 27 6 no 0.003 0 0
1 29 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 38 8 no 0.016 0 0
1 37 LEU QD 46 no 60.0 99.9 0.254 0.254 0.000 22 0 no 0.047 0 0
1 47 LEU QD 74 no 50.0 100.0 0.524 0.524 0.000 11 0 no 0.008 0 0
1 49 LEU QD 28 no 100.0 100.0 2.306 2.306 0.000 30 14 no 0.018 0 0
1 52 VAL QG 47 no 100.0 100.0 1.563 1.563 0.000 22 6 no 0.005 0 0
1 54 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.006 0 0
1 77 LEU QD 81 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.173 0 0
1 82 VAL QG 78 no 70.0 100.0 0.413 0.413 0.000 10 1 no 0.000 0 0
1 85 LEU QD 55 no 100.0 100.0 8.469 8.470 0.001 19 2 no 0.093 0 0
1 89 LEU QD 24 no 90.0 100.0 0.737 0.737 0.000 31 7 no 0.007 0 0
1 92 LEU QD 42 no 100.0 100.0 3.856 3.856 0.000 24 1 no 0.004 0 0
1 100 VAL QG 41 no 90.0 100.0 0.968 0.968 0.000 25 9 no 0.003 0 0
1 103 VAL QG 54 no 10.0 100.0 0.006 0.006 0.000 19 2 no 0.000 0 0
1 104 LEU QD 25 no 40.0 100.0 0.108 0.108 0.000 31 8 no 0.003 0 0
1 120 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 VAL QG 56 no 100.0 100.0 1.783 1.783 0.000 19 12 no 0.000 0 0
2 1 MET QB 51 no 70.0 100.0 0.746 0.746 0.000 20 17 no 0.007 0 0
2 2 GLN QE 89 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.001 0 0
2 4 PHE QB 49 no 100.0 100.0 1.384 1.385 0.000 20 0 no 0.011 0 0
2 5 VAL QG 4 no 100.0 100.0 40.435 40.436 0.000 67 29 no 0.030 0 0
2 8 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.005 0 0
2 17 VAL QG 2 no 100.0 99.4 49.836 50.137 0.301 95 35 yes 1.081 1 3
2 18 GLU QB 68 no 100.0 100.0 0.235 0.235 0.000 14 0 no 0.012 0 0
2 19 PRO QB 53 no 100.0 100.0 0.121 0.121 0.000 19 1 no 0.005 0 0
2 20 SER QB 80 no 80.0 71.2 0.005 0.007 0.002 9 0 no 0.144 0 0
2 21 ASP QB 14 no 100.0 100.0 1.553 1.553 0.000 36 22 no 0.020 0 0
2 25 ASN QD 102 no 40.0 100.0 0.034 0.034 0.000 2 0 no 0.002 0 0
2 26 VAL QG 6 no 100.0 99.8 28.503 28.565 0.062 57 9 no 0.788 0 1
2 27 LYS QB 23 no 100.0 100.0 1.518 1.518 0.000 31 4 no 0.003 0 0
2 29 LYS QB 27 no 100.0 100.0 0.730 0.730 0.000 31 16 no 0.000 0 0
2 31 GLN QB 60 no 100.0 100.0 0.374 0.374 0.000 17 0 no 0.009 0 0
2 31 GLN QE 96 no 10.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
2 33 LYS QB 65 no 100.0 100.0 0.254 0.254 0.000 15 1 no 0.009 0 0
2 38 PRO QB 58 no 100.0 100.0 0.488 0.488 0.000 18 3 no 0.005 0 0
2 40 GLN QB 38 no 100.0 100.0 0.274 0.274 0.000 26 0 no 0.009 0 0
2 40 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLN QE 77 no 100.0 100.0 0.100 0.100 0.000 10 0 no 0.005 0 0
2 43 LEU QB 33 no 100.0 100.0 0.330 0.330 0.000 27 4 no 0.006 0 0
2 45 PHE QB 45 no 100.0 100.0 2.312 2.312 0.000 22 0 no 0.022 0 0
2 49 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 50 LEU QB 10 no 100.0 100.0 1.473 1.473 0.000 39 4 no 0.006 0 0
2 51 GLU QB 71 no 100.0 100.0 0.387 0.387 0.000 14 1 no 0.006 0 0
2 52 ASP QB 40 no 100.0 100.0 1.635 1.635 0.000 26 15 no 0.014 0 0
2 54 ARG QB 36 no 100.0 100.0 0.499 0.499 0.000 27 10 no 0.011 0 0
2 56 LEU QB 16 no 100.0 100.0 1.708 1.708 0.000 35 1 no 0.004 0 0
2 58 ASP QB 30 no 100.0 100.0 0.596 0.596 0.000 28 8 no 0.011 0 0
2 59 TYR QB 8 no 100.0 100.0 0.256 0.256 0.000 39 0 no 0.004 0 0
2 60 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 62 GLN QB 91 no 100.0 100.0 0.024 0.024 0.000 4 1 no 0.005 0 0
2 62 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 63 LYS QB 62 no 100.0 100.0 0.482 0.482 0.000 17 3 no 0.001 0 0
2 64 GLU QB 85 no 100.0 100.0 0.991 0.991 0.000 9 2 no 0.000 0 0
2 65 SER QB 20 no 100.0 100.0 1.210 1.210 0.000 33 0 no 0.006 0 0
2 68 HIS QB 83 no 100.0 100.0 0.156 0.156 0.000 9 1 no 0.012 0 0
2 69 LEU QB 18 no 100.0 100.0 1.011 1.011 0.000 35 5 no 0.009 0 0
2 70 VAL QG 12 no 100.0 99.9 1.104 1.105 0.001 37 1 no 0.028 0 0
2 71 LEU QD 94 no 10.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
2 73 LEU QD 67 no 90.0 0.0 0.000 0.002 0.002 14 0 no 0.068 0 0
3 1 MET QB 50 no 20.0 100.0 0.202 0.202 0.000 20 17 no 0.009 0 0
3 2 GLN QE 88 no 40.0 100.0 0.037 0.037 0.000 5 3 no 0.000 0 0
3 4 PHE QB 48 no 100.0 100.0 1.592 1.593 0.000 20 0 no 0.030 0 0
3 5 VAL QG 3 no 100.0 100.0 39.395 39.395 0.000 67 29 no 0.016 0 0
3 8 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
3 17 VAL QG 1 no 100.0 99.7 48.875 49.009 0.134 95 35 no 0.726 0 3
3 18 GLU QB 66 no 100.0 100.0 0.243 0.243 0.000 14 0 no 0.009 0 0
3 19 PRO QB 52 no 100.0 100.0 0.126 0.126 0.000 19 1 no 0.000 0 0
3 20 SER QB 79 no 80.0 99.0 0.010 0.010 0.000 9 0 no 0.014 0 0
3 21 ASP QB 13 no 100.0 100.0 1.472 1.472 0.000 36 22 no 0.025 0 0
3 25 ASN QD 100 no 80.0 100.0 0.064 0.064 0.000 2 0 no 0.007 0 0
3 26 VAL QG 5 no 100.0 99.9 26.820 26.861 0.040 57 9 no 0.634 0 1
3 27 LYS QB 22 no 100.0 100.0 1.468 1.468 0.000 31 4 no 0.000 0 0
3 29 LYS QB 26 no 100.0 100.0 0.868 0.868 0.000 31 16 no 0.000 0 0
3 31 GLN QB 59 no 100.0 100.0 0.281 0.281 0.000 17 0 no 0.007 0 0
3 31 GLN QE 93 no 10.0 91.2 0.000 0.000 0.000 3 0 no 0.005 0 0
3 33 LYS QB 64 no 100.0 100.0 0.254 0.254 0.000 15 1 no 0.009 0 0
3 38 PRO QB 57 no 100.0 100.0 0.630 0.630 0.000 18 3 no 0.000 0 0
3 40 GLN QB 37 no 100.0 100.0 0.265 0.265 0.000 26 0 no 0.008 0 0
3 40 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 41 GLN QE 75 no 100.0 100.0 0.096 0.096 0.000 10 0 no 0.004 0 0
3 43 LEU QB 32 no 100.0 100.0 0.414 0.414 0.000 27 4 no 0.018 0 0
3 45 PHE QB 44 no 100.0 100.0 3.001 3.001 0.000 22 0 no 0.008 0 0
3 49 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 50 LEU QB 9 no 100.0 100.0 1.334 1.334 0.000 39 4 no 0.018 0 0
3 51 GLU QB 70 no 100.0 100.0 0.343 0.343 0.000 14 1 no 0.003 0 0
3 52 ASP QB 39 no 100.0 100.0 1.865 1.865 0.000 26 15 no 0.015 0 0
3 54 ARG QB 35 no 100.0 100.0 0.470 0.470 0.000 27 10 no 0.014 0 0
3 56 LEU QB 15 no 100.0 100.0 1.570 1.571 0.001 35 1 no 0.070 0 0
3 58 ASP QB 29 no 100.0 100.0 0.689 0.689 0.000 28 8 no 0.014 0 0
3 59 TYR QB 7 no 100.0 100.0 0.669 0.669 0.000 39 0 no 0.007 0 0
3 60 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 62 GLN QB 90 no 100.0 100.0 0.011 0.011 0.000 4 1 no 0.004 0 0
3 62 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 63 LYS QB 61 no 100.0 100.0 0.503 0.503 0.000 17 3 no 0.009 0 0
3 64 GLU QB 84 no 100.0 100.0 0.970 0.970 0.000 9 2 no 0.003 0 0
3 65 SER QB 19 no 100.0 100.0 3.451 3.451 0.000 33 0 no 0.005 0 0
3 68 HIS QB 82 no 100.0 100.0 0.222 0.222 0.000 9 1 no 0.007 0 0
3 69 LEU QB 17 no 100.0 100.0 1.070 1.070 0.000 35 5 no 0.009 0 0
3 70 VAL QG 21 no 100.0 100.0 1.361 1.361 0.000 31 1 no 0.019 0 0
stop_
save_
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