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 |
|
|
473467 |
2a3j   |
6493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.064
_Stereo_assign_list.Total_e_high_states 165.371
_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 23 PRO QD 38 no 100.0 97.9 0.190 0.194 0.004 7 0 no 0.062 0 0
1 27 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 28 PRO QD 50 no 100.0 100.0 0.772 0.772 0.000 5 0 no 0.000 0 0
1 29 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 60 no 100.0 100.0 2.024 2.024 0.000 4 0 no 0.003 0 0
1 30 GLN QG 33 no 100.0 100.0 2.471 2.471 0.000 8 2 no 0.003 0 0
1 31 VAL QG 5 no 100.0 100.0 16.720 16.721 0.001 17 4 no 0.101 0 0
1 32 VAL QG 2 no 100.0 100.0 16.042 16.044 0.002 31 2 no 0.129 0 0
1 33 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 33 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ILE QG 32 no 100.0 100.0 2.852 2.852 0.000 8 0 no 0.000 0 0
1 36 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 34 no 100.0 99.8 1.360 1.362 0.002 8 3 no 0.055 0 0
1 38 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 39 PRO QB 61 no 100.0 100.0 0.880 0.880 0.000 4 1 no 0.027 0 0
1 39 PRO QD 52 no 100.0 100.0 0.811 0.811 0.000 5 2 no 0.000 0 0
1 40 GLU QB 39 no 100.0 100.0 1.220 1.220 0.000 7 1 no 0.000 0 0
1 40 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QB 49 no 100.0 100.0 1.969 1.969 0.000 5 0 no 0.000 0 0
1 42 PRO QD 27 no 100.0 100.0 3.386 3.387 0.001 9 0 no 0.059 0 0
1 42 PRO QG 48 no 100.0 100.0 4.378 4.378 0.000 5 0 no 0.032 0 0
1 43 LYS QB 11 no 100.0 99.9 3.675 3.680 0.005 13 2 no 0.102 0 0
1 44 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LEU QB 14 no 100.0 100.0 4.162 4.162 0.001 12 2 no 0.032 0 0
1 46 LEU QD 35 no 100.0 87.1 0.195 0.223 0.029 8 4 no 0.194 0 0
1 47 GLN QB 22 no 100.0 99.9 2.959 2.963 0.004 10 0 no 0.118 0 0
1 49 LEU QB 9 no 100.0 100.0 0.840 0.840 0.000 15 4 no 0.040 0 0
1 49 LEU QD 6 no 100.0 100.0 13.791 13.794 0.003 17 5 no 0.148 0 0
1 50 LEU QB 4 no 100.0 100.0 5.338 5.338 0.000 20 5 no 0.028 0 0
1 50 LEU QD 3 no 100.0 100.0 5.069 5.070 0.001 23 6 no 0.074 0 0
1 53 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 57 GLN QB 31 no 100.0 100.0 1.275 1.275 0.000 8 0 no 0.027 0 0
1 58 GLY QA 64 no 100.0 100.0 1.943 1.943 0.000 3 0 no 0.028 0 0
1 60 ILE QG 23 no 100.0 100.0 4.552 4.553 0.000 10 1 no 0.032 0 0
1 61 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 63 ILE QG 18 no 100.0 100.0 1.709 1.709 0.000 11 1 no 0.034 0 0
1 64 VAL QG 19 no 100.0 100.0 9.051 9.051 0.000 11 3 no 0.009 0 0
1 65 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 66 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 29 no 100.0 100.0 0.267 0.267 0.000 9 2 no 0.034 0 0
1 67 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 ASP QB 26 no 100.0 100.0 1.408 1.408 0.000 9 0 no 0.005 0 0
1 73 GLY QA 7 no 100.0 100.0 5.500 5.501 0.001 16 5 no 0.099 0 0
1 74 LYS QB 20 no 100.0 99.9 1.648 1.649 0.001 10 0 no 0.066 0 0
1 74 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 76 TYR QB 16 no 100.0 100.0 2.871 2.871 0.000 12 3 no 0.045 0 0
1 77 ILE QG 10 no 100.0 100.0 2.139 2.140 0.001 13 2 no 0.034 0 0
1 79 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 GLN QB 25 no 100.0 100.0 3.410 3.410 0.000 9 0 no 0.010 0 0
1 83 GLU QB 37 no 100.0 100.0 0.405 0.405 0.000 7 0 no 0.000 0 0
1 83 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QB 8 no 100.0 100.0 2.959 2.959 0.000 15 0 no 0.020 0 0
1 88 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 1 no 100.0 100.0 13.610 13.610 0.000 35 4 no 0.012 0 0
1 90 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PHE QB 17 no 100.0 100.0 3.671 3.671 0.000 11 0 no 0.057 0 0
1 93 GLN QB 15 no 100.0 100.0 2.045 2.045 0.000 12 3 no 0.004 0 0
1 93 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLY QA 51 no 100.0 100.0 1.690 1.690 0.000 5 2 no 0.000 0 0
1 95 TYR QB 13 no 100.0 100.0 2.003 2.004 0.001 12 0 no 0.027 0 0
1 96 PRO QB 63 no 100.0 100.0 1.048 1.048 0.000 3 0 no 0.000 0 0
1 96 PRO QD 47 no 100.0 100.0 1.300 1.300 0.000 5 0 no 0.000 0 0
1 97 PHE QB 12 no 100.0 100.0 4.725 4.725 0.000 12 0 no 0.015 0 0
1 98 GLN QB 40 no 100.0 100.0 0.487 0.487 0.000 6 0 no 0.000 0 0
1 98 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ILE QG 28 no 100.0 99.8 2.187 2.191 0.004 9 1 no 0.087 0 0
1 106 PHE QB 53 no 100.0 100.0 0.662 0.662 0.000 4 0 no 0.000 0 0
1 107 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.018 0 0
1 108 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QB 62 no 100.0 100.0 0.768 0.768 0.000 3 0 no 0.000 0 0
1 110 PRO QG 66 no 100.0 100.0 0.324 0.324 0.000 2 0 no 0.001 0 0
1 113 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 24 no 100.0 99.8 0.548 0.549 0.001 9 0 no 0.121 0 0
stop_
save_
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