Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438113 | 2k49 RC | 15791 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k49
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 5.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 104.882
_Stereo_assign_list.Total_e_high_states 557.147
_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 1 MET QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 3 GLY QA 24 no 100.0 100.0 0.256 0.256 0.000 17 4 no 0.015 0 0
1 4 TRP QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 5 TYR QD 19 no 75.0 67.1 13.975 20.826 6.851 18 6 yes 4.905 29 42
1 6 GLU QB 67 no 100.0 100.0 0.908 0.908 0.000 10 3 no 0.048 0 0
1 6 GLU QG 12 no 95.0 99.9 0.313 0.313 0.000 21 9 no 0.068 0 0
1 7 LEU QB 23 no 95.0 100.0 0.266 0.266 0.000 17 4 no 0.000 0 0
1 7 LEU QD 1 no 100.0 79.4 9.321 11.741 2.421 42 15 yes 1.927 16 36
1 8 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 9 LYS QB 39 no 0.0 0.0 0.000 2.352 2.352 14 8 no 0.000 0 0
1 9 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
1 9 LYS QG 66 no 100.0 0.0 0.000 0.344 0.344 10 2 no 0.009 0 0
1 10 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.016 0 0
1 11 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 72 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.123 0 0
1 12 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.034 0 0
1 14 GLN QB 21 no 80.0 100.0 0.125 0.125 0.000 18 10 no 0.000 0 0
1 14 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.067 0 0
1 14 GLN QG 20 no 100.0 99.8 0.657 0.659 0.001 18 7 no 0.123 0 0
1 15 PHE QB 48 no 100.0 100.0 0.380 0.380 0.000 13 7 no 0.048 0 0
1 15 PHE QD 11 no 60.0 23.1 4.775 20.704 15.929 21 5 yes 3.487 93 132
1 15 PHE QE 16 no 40.0 7.6 0.773 10.130 9.356 19 7 yes 2.505 57 91
1 16 LYS QB 61 no 100.0 100.0 0.766 0.766 0.000 11 6 no 0.000 0 0
1 16 LYS QD 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.016 0 0
1 16 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 PHE QD 69 no 70.0 45.5 4.022 8.833 4.811 10 4 yes 1.965 56 61
1 18 VAL QG 6 no 100.0 100.0 24.898 24.898 0.000 30 8 no 0.034 0 0
1 19 LEU QB 17 no 100.0 100.0 1.550 1.551 0.000 19 10 no 0.036 0 0
1 19 LEU QD 3 no 100.0 100.0 15.192 15.192 0.000 39 15 no 0.041 0 0
1 20 LYS QB 22 no 100.0 99.7 0.506 0.508 0.001 17 4 no 0.121 0 0
1 20 LYS QD 103 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.104 0 0
1 20 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.082 0 0
1 23 ASN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 24 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 25 GLU QB 68 no 95.0 100.0 0.697 0.697 0.000 10 4 no 0.065 0 0
1 25 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 26 VAL QG 7 no 100.0 100.0 11.332 11.333 0.001 28 8 no 0.090 0 0
1 27 ILE QG 90 no 90.0 100.0 0.089 0.089 0.000 8 4 no 0.011 0 0
1 28 LEU QB 13 no 100.0 99.4 0.369 0.371 0.002 20 10 no 0.110 0 0
1 28 LEU QD 10 no 100.0 100.0 9.634 9.635 0.001 23 8 no 0.078 0 0
1 30 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 31 GLU QG 99 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 32 LEU QB 34 no 100.0 100.0 0.163 0.163 0.000 15 9 no 0.000 0 0
1 32 LEU QD 4 no 100.0 70.4 16.992 24.140 7.148 32 17 no 0.067 0 0
1 33 TYR QB 28 no 60.0 70.1 2.013 2.870 0.857 16 6 no 0.000 0 0
1 33 TYR QD 15 yes 100.0 100.0 51.604 51.604 0.000 19 7 no 0.033 0 0
1 33 TYR QE 30 yes 100.0 100.0 53.517 53.518 0.001 16 7 no 0.044 0 0
1 35 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 37 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 55 no 100.0 99.9 0.989 0.989 0.001 12 6 no 0.107 0 0
1 40 MET QB 95 no 100.0 99.9 2.166 2.167 0.001 7 0 no 0.099 0 0
1 40 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 41 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 GLY QA 102 no 70.0 100.0 0.028 0.028 0.000 6 2 no 0.000 0 0
1 43 ILE QG 53 no 0.0 0.0 0.000 0.362 0.362 12 4 no 0.000 0 0
1 44 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 VAL QG 5 no 100.0 100.0 11.276 11.277 0.001 31 9 no 0.066 0 0
1 47 GLN QB 58 no 85.0 100.0 0.430 0.430 0.000 11 2 no 0.000 0 0
1 47 GLN QE 41 no 100.0 99.9 0.557 0.557 0.001 13 2 no 0.071 0 0
1 47 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 49 ASN QD 52 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.066 0 0
1 50 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QB 108 no 100.0 100.0 0.400 0.400 0.000 5 2 no 0.000 0 0
1 51 PRO QD 42 no 95.0 100.0 0.275 0.275 0.000 13 3 no 0.000 0 0
1 51 PRO QG 86 no 100.0 100.0 1.084 1.084 0.000 8 4 no 0.032 0 0
1 52 ILE QG 26 no 100.0 100.0 0.379 0.379 0.000 17 10 no 0.000 0 0
1 53 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 55 ARG QB 51 no 100.0 100.0 0.914 0.914 0.000 12 2 no 0.023 0 0
1 55 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 58 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 8 no 100.0 47.9 14.108 29.444 15.336 28 10 no 0.014 0 0
1 62 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 ASN QD 131 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.107 0 0
1 64 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 40 no 100.0 100.0 1.235 1.235 0.000 13 1 no 0.055 0 0
1 65 LYS QD 105 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.107 0 0
1 65 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 PRO QB 45 no 95.0 73.9 4.556 6.169 1.613 13 5 yes 1.414 2 3
1 66 PRO QD 60 no 100.0 100.0 1.666 1.666 0.000 11 5 no 0.000 0 0
1 66 PRO QG 36 no 100.0 91.2 5.658 6.201 0.543 14 3 no 0.611 0 2
1 67 TYR QB 44 no 100.0 4.7 0.216 4.563 4.347 13 5 yes 3.155 8 8
1 67 TYR QD 18 yes 100.0 100.0 60.930 60.931 0.001 18 4 no 0.113 0 0
1 67 TYR QE 59 yes 100.0 100.0 35.549 35.549 0.000 11 3 no 0.020 0 0
1 68 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 PHE QD 9 yes 100.0 100.0 11.750 11.750 0.000 23 7 no 0.044 0 0
1 68 PHE QE 33 yes 100.0 94.2 11.148 11.840 0.692 15 6 no 0.041 0 0
1 69 ASN QB 77 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0
1 70 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 70 LEU QD 2 no 100.0 65.1 16.344 25.103 8.759 42 17 no 0.049 0 0
1 71 LYS QB 94 no 100.0 99.6 1.137 1.141 0.004 7 0 no 0.218 0 0
1 71 LYS QD 73 no 100.0 99.9 0.556 0.557 0.000 9 0 no 0.057 0 0
1 71 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 LYS QG 35 no 100.0 99.9 0.067 0.067 0.000 14 3 no 0.030 0 0
1 74 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 ASN QD 109 no 95.0 100.0 0.304 0.304 0.000 5 3 no 0.024 0 0
1 75 HIS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QB 74 no 100.0 100.0 1.229 1.229 0.000 9 2 no 0.025 0 0
1 76 GLN QE 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 GLN QG 31 no 100.0 92.5 0.000 0.000 0.000 15 3 no 0.030 0 0
1 77 ILE QG 63 no 100.0 100.0 1.589 1.590 0.001 10 1 no 0.095 0 0
1 78 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 29 no 100.0 100.0 1.204 1.204 0.000 16 7 no 0.029 0 0
1 81 SER QB 70 no 100.0 0.0 0.000 2.558 2.558 10 6 no 0.022 0 0
1 82 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TYR QB 27 no 35.0 100.0 0.072 0.072 0.000 16 5 no 0.000 0 0
1 84 TYR QD 47 yes 80.0 68.9 12.502 18.154 5.652 13 6 yes 3.994 19 31
1 84 TYR QE 25 yes 80.0 50.4 15.164 30.080 14.916 17 6 yes 4.091 33 39
1 85 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 90 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 90 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 92 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 95 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 VAL QG 37 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.110 0 0
1 98 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 100 ASN QD 49 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.040 0 0
1 101 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 102 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 102 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 106 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 LYS QB 38 no 100.0 100.0 0.887 0.888 0.000 14 5 no 0.068 0 0
1 107 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 107 LYS QG 57 no 100.0 100.0 1.457 1.457 0.000 11 2 no 0.020 0 0
1 108 ASP QB 43 no 95.0 100.0 0.353 0.353 0.000 13 4 no 0.000 0 0
1 109 LEU QB 46 no 65.0 100.0 0.170 0.170 0.000 13 6 no 0.000 0 0
1 109 LEU QD 14 no 100.0 100.0 4.225 4.225 0.000 20 11 no 0.038 0 0
1 111 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 111 LEU QD 32 no 100.0 100.0 4.597 4.599 0.001 15 6 no 0.091 0 0
1 112 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_