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 |
|
|
474034 |
2kzk   |
17007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.149
_Stereo_assign_list.Total_e_high_states 130.927
_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 5 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.033 0 0
1 7 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 PRO QG 152 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 8 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.088 0 0
1 9 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LEU QD 15 no 95.0 0.0 0.000 0.008 0.008 18 8 no 0.134 0 0
1 10 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.071 0 0
1 12 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 12 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 13 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.041 0 0
1 14 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 15 ASN QB 28 no 100.0 100.0 0.270 0.270 0.000 13 2 no 0.018 0 0
1 15 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 16 GLU QB 124 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 16 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 17 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 13.457 13.457 0.000 47 17 no 0.039 0 0
1 21 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 22 PHE QB 7 no 100.0 100.0 3.645 3.646 0.000 20 6 no 0.035 0 0
1 23 ILE QG 17 no 100.0 100.0 2.268 2.269 0.000 17 3 no 0.042 0 0
1 24 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 24 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.044 0 0
1 25 TYR QB 16 no 100.0 99.9 1.148 1.149 0.001 17 0 no 0.088 0 0
1 26 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 26 ASN QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 27 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 27 LYS QE 103 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.106 0 0
1 27 LYS QG 77 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.106 0 0
1 29 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 30 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 32 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QB 131 no 100.0 100.0 1.022 1.022 0.000 3 1 no 0.000 0 0
1 33 PRO QD 27 no 100.0 100.0 0.893 0.893 0.000 13 0 no 0.027 0 0
1 33 PRO QG 98 no 100.0 99.9 0.902 0.903 0.001 6 2 no 0.101 0 0
1 34 GLY QA 25 no 100.0 99.7 1.393 1.397 0.004 14 1 no 0.283 0 0
1 35 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 ASN QD 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 36 CYS QB 32 no 100.0 99.9 0.802 0.803 0.001 13 5 no 0.128 0 0
1 38 PHE QB 5 no 100.0 100.0 1.973 1.973 0.000 23 9 no 0.035 0 0
1 39 GLU QB 34 no 100.0 100.0 1.763 1.763 0.000 12 0 no 0.050 0 0
1 39 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 40 PHE QB 45 no 100.0 100.0 0.808 0.808 0.000 11 2 no 0.056 0 0
1 40 PHE QE 46 no 100.0 100.0 30.213 30.213 0.000 11 3 no 0.040 0 0
1 41 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 42 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 43 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ILE QG 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 45 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 46 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 48 PHE QB 62 no 100.0 100.0 0.837 0.837 0.000 8 0 no 0.000 0 0
1 49 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 50 ILE QG 55 no 100.0 100.0 1.575 1.575 0.000 10 2 no 0.024 0 0
1 51 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 51 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 51 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 51 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 52 MET QB 12 no 100.0 100.0 3.339 3.340 0.001 18 4 no 0.086 0 0
1 52 MET QG 8 no 100.0 100.0 1.765 1.765 0.000 20 7 no 0.035 0 0
1 53 GLY QA 60 no 100.0 100.0 0.277 0.277 0.000 9 6 no 0.009 0 0
1 54 PRO QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 PRO QG 107 no 100.0 100.0 0.727 0.727 0.000 5 2 no 0.047 0 0
1 55 HIS QB 115 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 56 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 56 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 57 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 59 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 59 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.100 0 0
1 60 LYS QD 75 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.100 0 0
1 60 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 60 LYS QG 143 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.297 0 0
1 62 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 62 GLN QG 85 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0
1 63 LYS QB 22 no 100.0 100.0 0.440 0.440 0.000 16 7 no 0.033 0 0
1 63 LYS QD 31 no 100.0 100.0 1.610 1.610 0.000 13 3 no 0.043 0 0
1 63 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.012 0 0
1 63 LYS QG 21 no 100.0 100.0 1.643 1.643 0.000 16 6 no 0.017 0 0
1 64 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 30 no 100.0 100.0 0.838 0.839 0.000 13 3 no 0.011 0 0
1 65 LEU QB 14 no 100.0 100.0 1.601 1.601 0.000 18 8 no 0.016 0 0
1 65 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.022 0 0
1 66 TRP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0
1 68 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 39 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.050 0 0
1 71 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 71 LEU QD 57 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.084 0 0
1 72 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 56 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.178 0 0
1 72 PRO QG 136 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 74 PRO QB 50 no 100.0 100.0 4.787 4.787 0.000 10 0 no 0.021 0 0
1 74 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 75 LEU QB 10 no 100.0 99.6 1.744 1.751 0.007 20 9 no 0.149 0 0
1 75 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.066 0 0
1 76 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 TYR QB 29 no 100.0 100.0 1.886 1.886 0.000 13 3 no 0.046 0 0
1 80 MET QB 97 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.107 0 0
1 80 MET QG 38 no 0.0 0.0 0.000 0.004 0.004 12 2 no 0.200 0 0
1 81 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 81 LYS QD 24 no 100.0 99.8 0.449 0.450 0.001 15 4 no 0.107 0 0
1 81 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 11 no 100.0 100.0 16.029 16.029 0.000 19 3 no 0.022 0 0
1 83 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 84 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.101 0 0
1 85 GLN QB 3 no 100.0 99.9 1.775 1.776 0.001 24 9 no 0.078 0 0
1 85 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 GLN QG 52 no 100.0 100.0 0.846 0.846 0.000 10 1 no 0.018 0 0
1 86 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 87 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 54 no 100.0 100.0 1.934 1.934 0.000 10 2 no 0.047 0 0
1 88 GLU QG 23 no 100.0 99.2 1.060 1.069 0.008 15 4 no 0.167 0 0
1 90 ILE QG 49 no 100.0 100.0 0.833 0.833 0.000 10 0 no 0.018 0 0
1 91 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.047 0 0
1 92 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.075 0 0
1 93 GLY QA 47 no 100.0 99.3 1.796 1.809 0.013 11 5 no 0.154 0 0
1 94 LYS QB 19 no 100.0 99.0 3.599 3.635 0.036 17 5 no 0.240 0 0
1 94 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 94 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 LYS QG 44 no 100.0 99.7 1.531 1.535 0.004 11 2 no 0.143 0 0
1 95 CYS QB 53 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.291 0 0
1 97 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 99 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 99 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 100 GLU QB 36 no 100.0 100.0 2.448 2.448 0.000 12 2 no 0.037 0 0
1 100 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 101 ILE QG 18 no 100.0 100.0 6.442 6.443 0.001 17 4 no 0.053 0 0
1 103 LEU QB 13 no 100.0 100.0 1.742 1.742 0.000 18 6 no 0.015 0 0
1 103 LEU QD 2 no 100.0 100.0 5.379 5.381 0.001 28 8 no 0.100 0 0
1 104 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 104 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 104 LYS QE 96 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.096 0 0
1 104 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PRO QB 106 no 100.0 100.0 1.291 1.291 0.000 5 0 no 0.040 0 0
1 106 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 106 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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