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 |
|
|
548552 |
2lxf   |
18673 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 10.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 63.673
_Stereo_assign_list.Total_e_high_states 383.018
_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 13 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 15 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 17 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 19 PRO QG 38 no 100.0 100.0 0.896 0.896 0.000 8 6 no 0.006 0 0
1 20 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 27 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 32 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 38 TYR QB 32 no 100.0 100.0 0.317 0.317 0.000 8 0 no 0.002 0 0
1 38 TYR QD 58 yes 100.0 100.0 16.632 16.632 0.000 5 1 no 0.010 0 0
1 38 TYR QE 14 yes 100.0 100.0 29.023 29.023 0.000 12 3 no 0.012 0 0
1 39 ARG QB 60 no 100.0 100.0 3.061 3.061 0.000 5 2 no 0.006 0 0
1 39 ARG QG 41 no 100.0 100.0 1.905 1.905 0.000 7 2 no 0.007 0 0
1 40 VAL QG 5 no 100.0 43.6 6.852 15.719 8.867 17 4 no 0.014 0 0
1 43 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 45 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 48 PHE QD 84 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.124 0 0
1 48 PHE QE 9 yes 100.0 100.0 39.871 39.871 0.000 15 8 no 0.010 0 0
1 49 PHE QB 81 no 95.0 0.0 0.000 2.119 2.119 4 4 no 0.010 0 0
1 52 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TYR QD 79 yes 85.0 87.8 9.672 11.010 1.338 4 2 yes 2.710 6 9
1 52 TYR QE 59 yes 85.0 87.1 12.816 14.715 1.898 5 2 yes 2.611 11 11
1 55 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 56 GLU QB 34 no 0.0 0.0 0.000 2.112 2.112 8 2 no 0.006 0 0
1 56 GLU QG 8 no 100.0 49.8 1.235 2.480 1.245 15 8 yes 1.798 11 16
1 58 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 51 no 85.0 39.1 0.731 1.870 1.140 6 1 no 0.004 0 0
1 62 LEU QD 3 no 100.0 82.0 17.772 21.668 3.896 22 10 yes 2.708 16 16
1 63 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 TYR QB 97 no 100.0 100.0 2.766 2.766 0.000 2 0 no 0.008 0 0
1 65 TYR QD 112 no 90.0 89.3 6.242 6.991 0.749 1 1 yes 2.415 2 2
1 65 TYR QE 27 no 90.0 89.4 53.621 59.952 6.331 9 4 yes 3.654 15 18
1 66 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 68 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 69 ASN QB 31 no 100.0 100.0 0.269 0.269 0.000 8 0 no 0.006 0 0
1 69 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 70 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 76 GLY QA 13 no 100.0 82.9 0.952 1.147 0.196 12 1 yes 1.496 2 2
1 77 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 78 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.019 0 0
1 79 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 GLN QE 4 no 90.0 100.0 0.204 0.204 0.000 20 10 no 0.014 0 0
1 79 GLN QG 12 no 100.0 100.0 1.236 1.236 0.000 12 1 no 0.009 0 0
1 81 PRO QB 26 no 100.0 100.0 2.940 2.940 0.000 9 2 no 0.025 0 0
1 81 PRO QD 57 no 100.0 100.0 0.614 0.614 0.000 5 1 no 0.006 0 0
1 81 PRO QG 53 no 100.0 100.0 2.136 2.136 0.000 6 2 no 0.004 0 0
1 82 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 83 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 7 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.038 0 0
1 84 GLN QB 36 no 100.0 100.0 0.309 0.309 0.000 8 4 no 0.064 0 0
1 84 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 84 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 VAL QG 1 no 100.0 100.0 23.408 23.408 0.000 27 5 no 0.004 0 0
1 86 ASP QB 10 no 100.0 100.0 0.402 0.402 0.000 13 0 no 0.000 0 0
1 88 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 PHE QD 16 no 60.0 51.2 12.668 24.759 12.091 12 6 yes 2.964 51 80
1 88 PHE QE 111 no 60.0 27.0 1.046 3.875 2.829 1 1 yes 2.236 8 8
1 89 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 TYR QB 42 no 100.0 100.0 0.351 0.351 0.000 7 4 no 0.000 0 0
1 91 TYR QD 35 no 100.0 100.0 11.966 11.966 0.000 8 4 no 0.007 0 0
1 91 TYR QE 85 no 100.0 100.0 13.469 13.469 0.000 3 2 no 0.007 0 0
1 92 LEU QB 25 no 100.0 100.0 2.107 2.107 0.000 9 1 no 0.004 0 0
1 92 LEU QD 2 no 100.0 58.8 19.744 33.563 13.819 27 11 no 0.007 0 0
1 93 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 100 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 104 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 105 SER QB 17 no 100.0 100.0 0.306 0.306 0.000 11 5 no 0.007 0 0
1 106 ILE QG 50 no 100.0 100.0 2.873 2.873 0.000 6 1 no 0.003 0 0
1 107 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 110 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 112 VAL QG 11 no 100.0 100.0 13.654 13.654 0.000 13 3 no 0.014 0 0
1 113 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 116 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 117 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 117 PHE QD 83 yes 90.0 56.4 0.379 0.673 0.293 3 0 yes 1.773 2 4
1 118 GLU QB 21 no 100.0 100.0 1.842 1.842 0.000 10 3 no 0.007 0 0
1 118 GLU QG 56 no 100.0 100.0 0.120 0.120 0.000 5 1 no 0.008 0 0
1 119 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ARG QB 6 no 100.0 28.8 1.141 3.967 2.826 16 6 yes 3.939 4 4
1 120 ARG QD 28 no 100.0 17.0 0.394 2.316 1.922 9 6 yes 2.816 2 2
1 120 ARG QG 40 no 100.0 100.0 1.122 1.123 0.000 7 2 no 0.029 0 0
1 121 ARG QB 39 no 100.0 100.0 0.281 0.281 0.000 7 2 no 0.007 0 0
1 121 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 121 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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