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 |
|
|
405357 |
1x5h   |
11120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_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 0.014
_Stereo_assign_list.Total_e_high_states 332.316
_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 9 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 16 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 VAL QG 7 no 100.0 100.0 25.291 25.291 0.000 33 15 no 0.045 0 0
1 18 PRO QD 18 no 100.0 100.0 2.330 2.330 0.000 17 5 no 0.035 0 0
1 18 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 22 PRO QD 33 no 100.0 100.0 0.696 0.696 0.000 13 2 no 0.000 0 0
1 22 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 GLN QB 45 no 100.0 100.0 2.296 2.296 0.000 12 4 no 0.018 0 0
1 23 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 24 ASN QB 22 no 100.0 100.0 1.782 1.782 0.000 16 6 no 0.000 0 0
1 24 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 LEU QD 5 no 100.0 100.0 25.866 25.866 0.000 37 15 no 0.024 0 0
1 27 LEU QB 53 no 100.0 100.0 1.238 1.238 0.000 11 2 no 0.007 0 0
1 27 LEU QD 2 no 100.0 100.0 29.746 29.747 0.000 42 16 no 0.049 0 0
1 28 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 29 VAL QG 4 no 100.0 100.0 22.998 22.998 0.000 37 3 no 0.002 0 0
1 31 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 LYS QB 44 no 100.0 100.0 2.391 2.391 0.000 12 4 no 0.015 0 0
1 33 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 35 ILE QG 17 no 100.0 100.0 0.195 0.195 0.000 17 3 no 0.008 0 0
1 36 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 38 HIS QB 38 no 100.0 100.0 1.868 1.868 0.000 12 0 no 0.008 0 0
1 39 TRP QB 12 no 100.0 100.0 2.763 2.763 0.000 20 8 no 0.010 0 0
1 40 GLN QB 54 no 100.0 100.0 0.549 0.549 0.000 11 6 no 0.000 0 0
1 40 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.018 0 0
1 41 PRO QD 50 no 100.0 100.0 0.510 0.510 0.000 12 8 no 0.000 0 0
1 41 PRO QG 100 no 100.0 100.0 1.087 1.087 0.000 5 4 no 0.000 0 0
1 42 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 PRO QG 34 no 100.0 100.0 2.033 2.033 0.000 13 3 no 0.012 0 0
1 44 PRO QB 134 no 100.0 100.0 1.052 1.052 0.000 2 0 no 0.000 0 0
1 44 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.018 0 0
1 47 GLN QG 32 no 100.0 100.0 2.565 2.565 0.000 13 1 no 0.001 0 0
1 48 ASN QD 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.122 0 0
1 49 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 51 ILE QG 52 no 100.0 100.0 1.189 1.189 0.000 11 0 no 0.001 0 0
1 53 GLY QA 47 no 100.0 100.0 0.882 0.882 0.000 12 5 no 0.000 0 0
1 54 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 55 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.010 0 0
1 55 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 56 ILE QG 27 no 100.0 100.0 0.863 0.863 0.000 14 4 no 0.000 0 0
1 57 ARG QB 19 no 100.0 100.0 1.807 1.807 0.000 17 6 no 0.026 0 0
1 57 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 58 TYR QB 59 no 100.0 100.0 0.584 0.584 0.000 10 0 no 0.000 0 0
1 59 ARG QB 35 no 100.0 100.0 1.505 1.505 0.000 13 4 no 0.020 0 0
1 59 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 LYS QB 51 no 100.0 100.0 2.053 2.053 0.000 11 0 no 0.007 0 0
1 60 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 37 no 100.0 100.0 1.002 1.002 0.000 12 0 no 0.021 0 0
1 62 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 64 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 67 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.080 0 0
1 69 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 6 no 100.0 100.0 13.724 13.724 0.000 36 13 no 0.000 0 0
1 73 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 74 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLN QE 29 no 100.0 100.0 1.815 1.815 0.000 14 5 no 0.070 0 0
1 76 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.040 0 0
1 77 LEU QB 41 no 100.0 100.0 2.525 2.525 0.000 12 3 no 0.025 0 0
1 77 LEU QD 10 no 100.0 100.0 13.331 13.331 0.000 29 13 no 0.010 0 0
1 78 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 79 GLN QB 16 no 100.0 100.0 1.107 1.107 0.000 17 3 no 0.012 0 0
1 79 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 79 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 LEU QD 8 no 100.0 100.0 25.167 25.167 0.000 32 12 no 0.012 0 0
1 81 ILE QG 58 no 100.0 100.0 0.506 0.506 0.000 10 0 no 0.000 0 0
1 82 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 15 no 100.0 100.0 1.962 1.962 0.000 18 8 no 0.006 0 0
1 83 GLY QA 123 no 100.0 100.0 2.986 2.986 0.000 3 2 no 0.006 0 0
1 84 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 LEU QD 9 no 100.0 100.0 14.074 14.074 0.000 30 5 no 0.004 0 0
1 85 ASP QB 57 no 100.0 100.0 0.791 0.791 0.000 10 0 no 0.010 0 0
1 86 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 86 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.024 0 0
1 86 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 87 GLY QA 28 no 100.0 100.0 1.460 1.460 0.000 14 5 no 0.000 0 0
1 89 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 90 TYR QB 24 no 100.0 100.0 2.446 2.446 0.000 14 0 no 0.000 0 0
1 90 TYR QD 56 yes 100.0 100.0 20.042 20.042 0.000 10 0 no 0.000 0 0
1 91 ASN QB 13 no 100.0 100.0 1.845 1.845 0.000 19 7 no 0.007 0 0
1 92 PHE QB 14 no 100.0 100.0 2.345 2.345 0.000 19 9 no 0.007 0 0
1 93 ARG QB 69 no 100.0 100.0 1.482 1.482 0.000 8 0 no 0.000 0 0
1 93 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 93 ARG QG 74 no 100.0 100.0 0.433 0.433 0.000 8 2 no 0.019 0 0
1 94 VAL QG 1 no 100.0 100.0 15.646 15.646 0.000 55 21 no 0.005 0 0
1 97 LEU QB 46 no 100.0 100.0 5.108 5.108 0.000 12 5 no 0.003 0 0
1 97 LEU QD 3 no 100.0 100.0 25.798 25.798 0.000 39 9 no 0.006 0 0
1 99 ILE QG 55 no 100.0 100.0 0.473 0.473 0.000 10 0 no 0.003 0 0
1 100 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.045 0 0
1 100 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 103 GLY QA 36 no 100.0 100.0 3.515 3.515 0.000 13 8 no 0.014 0 0
1 104 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 104 PRO QG 60 no 100.0 100.0 0.395 0.395 0.000 10 2 no 0.010 0 0
1 107 ASP QB 80 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.157 0 0
1 108 TRP QB 61 no 100.0 100.0 3.612 3.612 0.000 10 3 no 0.007 0 0
1 109 LEU QB 23 no 100.0 100.0 2.020 2.020 0.000 15 8 no 0.004 0 0
1 109 LEU QD 11 no 100.0 100.0 24.716 24.716 0.000 21 7 no 0.025 0 0
1 110 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 112 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QG 39 no 100.0 100.0 1.384 1.384 0.000 12 1 no 0.002 0 0
1 114 PHE QB 25 no 100.0 100.0 4.455 4.455 0.000 14 1 no 0.006 0 0
1 115 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.092 0 0
1 118 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 120 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 120 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 123 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.064 0 0
1 124 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.064 0 0
1 125 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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