Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
489657 | 2l51 RC | 17262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l51
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 226
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.413
_Stereo_assign_list.Total_e_high_states 142.689
_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 3 CYS QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 4 TYR QB 152 no 10.0 88.2 0.002 0.002 0.000 5 2 no 0.053 0 0
1 6 GLU QG 30 no 96.7 98.5 0.577 0.586 0.009 12 4 no 0.239 0 0
1 7 LEU QB 156 no 100.0 100.0 0.006 0.006 0.000 5 4 no 0.000 0 0
1 7 LEU QD 14 no 100.0 99.9 4.637 4.642 0.005 17 6 no 0.113 0 0
1 8 GLU QB 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QG 151 no 13.3 99.6 0.006 0.006 0.000 5 2 no 0.021 0 0
1 9 LYS QB 120 no 100.0 99.7 0.474 0.476 0.001 7 1 no 0.063 0 0
1 9 LYS QD 28 no 100.0 96.8 0.100 0.104 0.003 12 3 no 0.103 0 0
1 11 VAL QG 16 no 100.0 99.9 2.294 2.298 0.003 16 1 no 0.076 0 0
1 12 ILE QG 112 no 96.7 99.8 0.409 0.410 0.001 7 0 no 0.089 0 0
1 13 VAL QG 6 no 100.0 99.8 1.168 1.170 0.002 20 4 no 0.060 0 0
1 14 LEU QB 34 no 100.0 99.7 0.252 0.253 0.001 12 5 no 0.048 0 0
1 14 LEU QD 2 no 100.0 100.0 12.119 12.122 0.004 25 4 no 0.060 0 0
1 15 VAL QG 4 no 100.0 100.0 3.071 3.072 0.001 23 0 no 0.076 0 0
1 16 GLU QB 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 148 no 56.7 98.6 0.009 0.009 0.000 5 0 no 0.042 0 0
1 17 ASN QB 132 no 80.0 99.9 0.450 0.450 0.000 6 2 no 0.049 0 0
1 17 ASN QD 225 no 3.3 99.2 0.005 0.005 0.000 1 0 no 0.020 0 0
1 18 PHE QB 209 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 19 TYR QB 196 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 LYS QB 46 no 56.7 96.8 0.060 0.062 0.002 10 0 no 0.114 0 0
1 20 LYS QG 130 no 46.7 91.9 0.012 0.013 0.001 6 0 no 0.108 0 0
1 22 VAL QG 111 no 100.0 100.0 2.116 2.117 0.001 7 0 no 0.095 0 0
1 24 LYS QD 147 no 16.7 95.5 0.004 0.004 0.000 5 0 no 0.045 0 0
1 24 LYS QG 129 no 50.0 99.0 0.011 0.011 0.000 6 0 no 0.045 0 0
1 25 TYR QB 195 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.025 0 0
1 27 LEU QB 102 no 100.0 100.0 0.623 0.624 0.000 8 4 no 0.028 0 0
1 27 LEU QD 50 no 100.0 100.0 0.134 0.134 0.000 10 4 no 0.012 0 0
1 28 VAL QG 110 no 100.0 100.0 0.471 0.471 0.000 7 0 no 0.030 0 0
1 29 LYS QB 90 no 100.0 99.3 0.177 0.179 0.001 8 1 no 0.111 0 0
1 29 LYS QG 48 no 100.0 99.8 0.900 0.902 0.002 10 1 no 0.131 0 0
1 30 ASN QB 134 no 53.3 97.3 0.026 0.026 0.001 6 3 no 0.085 0 0
1 30 ASN QD 182 no 86.7 99.2 0.028 0.029 0.000 4 3 no 0.061 0 0
1 31 LYS QG 194 no 23.3 99.8 0.015 0.015 0.000 3 0 no 0.028 0 0
1 32 ILE QG 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 224 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 SER QB 193 no 43.3 86.8 0.000 0.000 0.000 3 0 no 0.017 0 0
1 39 GLU QB 88 no 83.3 44.8 0.000 0.001 0.001 8 0 no 0.042 0 0
1 39 GLU QG 62 no 96.7 97.8 0.193 0.198 0.004 9 2 no 0.142 0 0
1 41 LEU QB 101 no 96.7 98.6 0.001 0.001 0.000 8 4 no 0.071 0 0
1 41 LEU QD 10 no 100.0 99.0 4.470 4.515 0.045 18 4 no 0.411 0 0
1 42 GLN QB 52 no 100.0 98.4 0.709 0.720 0.011 10 5 no 0.119 0 0
1 42 GLN QE 22 no 100.0 98.6 0.716 0.726 0.011 15 14 no 0.150 0 0
1 42 GLN QG 44 no 96.7 78.6 0.056 0.072 0.015 11 5 no 0.128 0 0
1 43 LYS QB 109 no 86.7 99.2 0.057 0.057 0.000 7 0 no 0.075 0 0
1 43 LYS QD 61 no 100.0 99.3 1.373 1.383 0.010 9 2 no 0.154 0 0
1 43 LYS QG 87 no 93.3 96.0 0.061 0.064 0.003 8 0 no 0.107 0 0
1 44 GLU QB 208 no 96.7 100.0 1.076 1.076 0.000 2 0 no 0.073 0 0
1 44 GLU QG 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 45 LEU QB 80 no 43.3 94.0 0.022 0.023 0.001 9 4 no 0.098 0 0
1 45 LEU QD 20 no 93.3 99.9 1.651 1.652 0.001 16 6 no 0.092 0 0
1 46 ASN QB 175 no 66.7 100.0 0.221 0.221 0.000 4 0 no 0.015 0 0
1 46 ASN QD 174 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 47 HIS QB 128 no 23.3 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 49 LEU QB 124 no 86.7 94.4 0.011 0.012 0.001 7 4 no 0.074 0 0
1 49 LEU QD 8 no 100.0 100.0 7.434 7.437 0.003 20 10 no 0.066 0 0
1 50 SER QB 146 no 86.7 96.5 0.038 0.039 0.001 5 0 no 0.090 0 0
1 54 ASN QB 122 no 83.3 98.7 0.147 0.149 0.002 7 2 no 0.095 0 0
1 54 ASN QD 173 no 70.0 99.9 0.111 0.111 0.000 4 0 no 0.034 0 0
1 55 ARG QB 24 no 100.0 97.8 0.189 0.194 0.004 14 3 no 0.108 0 0
1 55 ARG QD 12 no 90.0 95.4 0.188 0.198 0.009 18 9 no 0.150 0 0
1 59 ASP QB 86 no 90.0 67.5 0.000 0.001 0.000 8 0 no 0.044 0 0
1 60 LYS QG 40 no 100.0 99.1 0.520 0.525 0.005 11 0 no 0.089 0 0
1 61 LEU QB 42 no 100.0 99.4 0.368 0.370 0.002 11 4 no 0.098 0 0
1 61 LEU QD 19 no 100.0 99.8 4.716 4.723 0.007 16 6 no 0.114 0 0
1 62 ILE QG 172 no 6.7 100.0 0.004 0.004 0.000 4 0 no 0.001 0 0
1 63 GLN QB 36 no 100.0 98.6 0.484 0.491 0.007 12 6 no 0.096 0 0
1 63 GLN QE 104 no 100.0 99.3 0.685 0.690 0.005 8 6 no 0.111 0 0
1 63 GLN QG 100 no 100.0 97.6 0.169 0.174 0.004 8 4 no 0.102 0 0
1 64 ASN QB 119 no 3.3 97.6 0.007 0.007 0.000 7 1 no 0.043 0 0
1 64 ASN QD 212 no 60.0 100.0 0.003 0.003 0.000 2 1 no 0.000 0 0
1 65 LEU QB 155 no 100.0 99.8 0.242 0.242 0.001 5 4 no 0.068 0 0
1 65 LEU QD 79 no 100.0 98.3 0.011 0.011 0.000 9 4 no 0.072 0 0
1 66 ASP QB 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 HIS QB 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 223 yes 100.0 99.8 0.152 0.152 0.000 1 0 no 0.045 0 0
1 72 ARG QB 99 no 100.0 83.4 0.216 0.258 0.043 8 4 no 0.330 0 0
1 72 ARG QD 78 no 100.0 83.6 0.233 0.279 0.046 9 4 no 0.330 0 0
1 74 SER QB 192 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 PHE QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 170 no 6.7 90.1 0.001 0.001 0.000 4 0 no 0.035 0 0
1 77 GLU QG 169 no 13.3 17.1 0.000 0.001 0.001 4 0 no 0.053 0 0
1 78 TYR QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 TRP QB 168 no 100.0 88.9 0.000 0.000 0.000 4 0 no 0.034 0 0
1 81 LEU QB 77 no 100.0 43.4 0.258 0.596 0.337 9 4 yes 0.998 0 17
1 81 LEU QD 76 no 76.7 100.0 0.250 0.250 0.000 9 4 no 0.014 0 0
1 82 ILE QG 58 no 100.0 99.4 0.264 0.265 0.002 9 0 no 0.051 0 0
1 84 GLY QA 214 no 3.3 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 ILE QG 85 no 100.0 100.0 0.924 0.924 0.000 8 0 no 0.051 0 0
1 87 GLY QA 191 yes 100.0 99.8 1.270 1.273 0.003 3 0 no 0.097 0 0
1 88 PRO QB 221 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 PRO QD 190 no 100.0 99.7 0.361 0.362 0.001 3 0 no 0.082 0 0
1 89 ILE QG 145 no 40.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
1 91 LYS QB 57 no 90.0 99.9 0.657 0.658 0.001 9 0 no 0.057 0 0
1 91 LYS QG 56 no 100.0 99.5 0.398 0.400 0.002 9 0 no 0.118 0 0
1 92 LEU QB 98 no 100.0 98.3 0.000 0.000 0.000 8 4 no 0.028 0 0
1 92 LEU QD 26 no 100.0 99.9 0.621 0.622 0.001 14 7 no 0.079 0 0
1 93 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 94 HIS QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 118 no 6.7 53.1 0.003 0.005 0.002 7 1 no 0.073 0 0
1 95 GLU QG 117 no 93.3 45.3 0.012 0.027 0.014 7 1 no 0.160 0 0
1 96 GLN QB 33 no 100.0 99.6 0.122 0.122 0.000 12 5 no 0.098 0 0
1 96 GLN QE 38 no 100.0 99.5 2.559 2.572 0.013 12 9 no 0.147 0 0
1 96 GLN QG 66 no 93.3 63.1 0.024 0.037 0.014 9 3 no 0.147 0 0
1 97 GLU QB 143 no 53.3 67.1 0.006 0.009 0.003 5 0 no 0.086 0 0
1 98 GLN QB 75 no 100.0 99.7 1.401 1.405 0.004 9 4 no 0.103 0 0
1 98 GLN QE 136 no 100.0 99.8 0.094 0.094 0.000 6 4 no 0.034 0 0
1 98 GLN QG 92 no 100.0 97.4 0.291 0.299 0.008 8 2 no 0.097 0 0
1 99 GLN QB 65 no 100.0 99.8 0.724 0.725 0.002 9 3 no 0.069 0 0
1 99 GLN QE 181 no 100.0 99.9 0.461 0.461 0.000 4 3 no 0.077 0 0
1 99 GLN QG 74 no 100.0 99.8 2.796 2.802 0.006 9 4 no 0.097 0 0
2 3 CYS QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
2 4 TYR QB 150 no 16.7 88.0 0.004 0.005 0.001 5 2 no 0.071 0 0
2 6 GLU QG 29 no 96.7 98.4 0.584 0.593 0.010 12 4 no 0.230 0 0
2 7 LEU QB 154 no 100.0 100.0 0.006 0.006 0.000 5 4 no 0.000 0 0
2 7 LEU QD 13 no 100.0 99.9 4.675 4.680 0.005 17 6 no 0.110 0 0
2 8 GLU QB 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 GLU QG 149 no 16.7 99.8 0.011 0.011 0.000 5 2 no 0.024 0 0
2 9 LYS QB 116 no 100.0 99.8 0.481 0.482 0.001 7 1 no 0.061 0 0
2 9 LYS QD 27 no 100.0 97.0 0.118 0.122 0.004 12 3 no 0.105 0 0
2 11 VAL QG 15 no 100.0 99.8 2.155 2.158 0.003 16 1 no 0.076 0 0
2 12 ILE QG 108 no 96.7 99.9 0.314 0.314 0.000 7 0 no 0.055 0 0
2 13 VAL QG 5 no 100.0 99.8 1.142 1.145 0.003 20 4 no 0.055 0 0
2 14 LEU QB 32 no 100.0 99.7 0.276 0.277 0.001 12 5 no 0.047 0 0
2 14 LEU QD 1 no 100.0 100.0 12.189 12.192 0.003 25 4 no 0.065 0 0
2 15 VAL QG 3 no 100.0 100.0 3.216 3.218 0.001 23 0 no 0.085 0 0
2 16 GLU QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 16 GLU QG 142 no 53.3 98.5 0.007 0.007 0.000 5 0 no 0.033 0 0
2 17 ASN QB 131 no 70.0 100.0 0.374 0.374 0.000 6 2 no 0.037 0 0
2 17 ASN QD 219 no 3.3 99.8 0.011 0.011 0.000 1 0 no 0.018 0 0
2 18 PHE QB 202 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.033 0 0
2 19 TYR QB 189 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 20 LYS QB 45 no 56.7 98.0 0.055 0.056 0.001 10 0 no 0.090 0 0
2 20 LYS QG 127 no 43.3 81.2 0.005 0.006 0.001 6 0 no 0.107 0 0
2 22 VAL QG 107 no 100.0 100.0 2.321 2.322 0.001 7 0 no 0.123 0 0
2 24 LYS QD 141 no 13.3 98.5 0.007 0.007 0.000 5 0 no 0.040 0 0
2 24 LYS QG 126 no 56.7 98.7 0.010 0.010 0.000 6 0 no 0.046 0 0
2 25 TYR QB 188 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.026 0 0
2 27 LEU QB 97 no 100.0 100.0 0.623 0.623 0.000 8 4 no 0.033 0 0
2 27 LEU QD 49 no 100.0 100.0 0.135 0.135 0.000 10 4 no 0.017 0 0
2 28 VAL QG 106 no 100.0 100.0 0.570 0.570 0.000 7 0 no 0.042 0 0
2 29 LYS QB 89 no 100.0 99.3 0.164 0.165 0.001 8 1 no 0.101 0 0
2 29 LYS QG 47 no 100.0 99.8 0.860 0.862 0.002 10 1 no 0.115 0 0
2 30 ASN QB 133 no 53.3 95.9 0.025 0.026 0.001 6 3 no 0.096 0 0
2 30 ASN QD 180 no 93.3 98.0 0.033 0.033 0.001 4 3 no 0.096 0 0
2 31 LYS QG 187 no 26.7 99.8 0.020 0.020 0.000 3 0 no 0.030 0 0
2 32 ILE QG 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 SER QB 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 SER QB 186 no 33.3 73.6 0.000 0.000 0.000 3 0 no 0.016 0 0
2 39 GLU QB 84 no 76.7 44.7 0.000 0.001 0.001 8 0 no 0.038 0 0
2 39 GLU QG 60 no 96.7 97.2 0.179 0.184 0.005 9 2 no 0.157 0 0
2 41 LEU QB 96 no 100.0 98.1 0.001 0.001 0.000 8 4 no 0.071 0 0
2 41 LEU QD 9 no 100.0 99.2 4.805 4.842 0.037 18 4 no 0.400 0 0
2 42 GLN QB 51 no 100.0 98.8 0.704 0.713 0.009 10 5 no 0.123 0 0
2 42 GLN QE 21 no 100.0 98.9 0.698 0.706 0.008 15 14 no 0.110 0 0
2 42 GLN QG 43 no 100.0 84.3 0.057 0.068 0.011 11 5 no 0.114 0 0
2 43 LYS QB 105 no 83.3 99.3 0.070 0.070 0.000 7 0 no 0.086 0 0
2 43 LYS QD 59 no 100.0 99.3 1.446 1.455 0.009 9 2 no 0.137 0 0
2 43 LYS QG 83 no 86.7 95.1 0.061 0.064 0.003 8 0 no 0.117 0 0
2 44 GLU QB 201 no 100.0 100.0 1.256 1.256 0.000 2 0 no 0.042 0 0
2 44 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
2 45 LEU QB 73 no 33.3 93.0 0.021 0.023 0.002 9 4 no 0.100 0 0
2 45 LEU QD 18 no 93.3 100.0 1.797 1.798 0.001 16 6 no 0.063 0 0
2 46 ASN QB 164 no 63.3 100.0 0.285 0.285 0.000 4 0 no 0.020 0 0
2 46 ASN QD 163 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.035 0 0
2 47 HIS QB 125 no 20.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
2 49 LEU QB 123 no 73.3 87.6 0.008 0.009 0.001 7 4 no 0.076 0 0
2 49 LEU QD 7 no 100.0 100.0 7.542 7.544 0.003 20 10 no 0.076 0 0
2 50 SER QB 140 no 83.3 97.0 0.031 0.032 0.001 5 0 no 0.092 0 0
2 54 ASN QB 121 no 86.7 99.0 0.167 0.169 0.002 7 2 no 0.102 0 0
2 54 ASN QD 162 no 63.3 99.9 0.108 0.108 0.000 4 0 no 0.030 0 0
2 55 ARG QB 23 no 100.0 98.7 0.188 0.190 0.002 14 3 no 0.091 0 0
2 55 ARG QD 11 no 90.0 95.6 0.155 0.162 0.007 18 9 no 0.099 0 0
2 59 ASP QB 82 no 90.0 72.0 0.000 0.001 0.000 8 0 no 0.050 0 0
2 60 LYS QG 39 no 100.0 99.1 0.529 0.534 0.005 11 0 no 0.101 0 0
2 61 LEU QB 41 no 100.0 99.5 0.409 0.411 0.002 11 4 no 0.082 0 0
2 61 LEU QD 17 no 100.0 99.8 4.579 4.586 0.007 16 6 no 0.111 0 0
2 62 ILE QG 161 no 6.7 100.0 0.002 0.002 0.000 4 0 no 0.004 0 0
2 63 GLN QB 35 no 100.0 98.4 0.422 0.429 0.007 12 6 no 0.096 0 0
2 63 GLN QE 103 no 100.0 99.3 0.686 0.691 0.005 8 6 no 0.093 0 0
2 63 GLN QG 95 no 100.0 97.8 0.166 0.170 0.004 8 4 no 0.091 0 0
2 64 ASN QB 115 no 3.3 80.0 0.001 0.002 0.000 7 1 no 0.057 0 0
2 64 ASN QD 211 no 60.0 100.0 0.004 0.004 0.000 2 1 no 0.000 0 0
2 65 LEU QB 153 no 100.0 99.7 0.243 0.243 0.001 5 4 no 0.050 0 0
2 65 LEU QD 72 no 100.0 99.2 0.031 0.031 0.000 9 4 no 0.076 0 0
2 66 ASP QB 160 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.003 0 0
2 68 ASN QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 69 HIS QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 GLY QA 217 yes 100.0 99.8 0.154 0.155 0.000 1 0 no 0.061 0 0
2 72 ARG QB 94 no 100.0 83.7 0.207 0.247 0.040 8 4 no 0.327 0 0
2 72 ARG QD 71 no 100.0 83.7 0.223 0.266 0.043 9 4 no 0.327 0 0
2 74 SER QB 185 no 3.3 78.9 0.000 0.000 0.000 3 0 no 0.037 0 0
2 75 PHE QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 76 ASP QB 159 no 6.7 81.1 0.001 0.001 0.000 4 0 no 0.059 0 0
2 77 GLU QG 158 no 86.7 12.0 0.000 0.001 0.001 4 0 no 0.084 0 0
2 78 TYR QB 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 79 TRP QB 157 no 100.0 57.0 0.000 0.000 0.000 4 0 no 0.061 0 0
2 81 LEU QB 70 no 100.0 41.4 0.271 0.656 0.385 9 4 yes 0.993 0 19
2 81 LEU QD 69 no 80.0 100.0 0.213 0.213 0.000 9 4 no 0.015 0 0
2 82 ILE QG 55 no 100.0 99.4 0.253 0.254 0.001 9 0 no 0.051 0 0
2 84 GLY QA 213 no 3.3 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 85 ILE QG 81 no 100.0 100.0 0.918 0.918 0.000 8 0 no 0.049 0 0
2 87 GLY QA 184 yes 100.0 99.8 1.279 1.282 0.003 3 0 no 0.097 0 0
2 88 PRO QB 215 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 88 PRO QD 183 no 100.0 99.7 0.344 0.345 0.001 3 0 no 0.079 0 0
2 89 ILE QG 139 no 40.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
2 91 LYS QB 54 no 93.3 99.9 0.673 0.674 0.001 9 0 no 0.067 0 0
2 91 LYS QG 53 no 100.0 99.3 0.395 0.398 0.003 9 0 no 0.136 0 0
2 92 LEU QB 93 no 100.0 97.8 0.000 0.000 0.000 8 4 no 0.028 0 0
2 92 LEU QD 25 no 100.0 99.9 0.616 0.616 0.001 14 7 no 0.095 0 0
2 93 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 94 HIS QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 95 GLU QB 114 no 6.7 57.3 0.003 0.005 0.002 7 1 no 0.066 0 0
2 95 GLU QG 113 no 93.3 49.7 0.014 0.028 0.014 7 1 no 0.167 0 0
2 96 GLN QB 31 no 100.0 99.7 0.132 0.132 0.000 12 5 no 0.067 0 0
2 96 GLN QE 37 no 100.0 99.6 2.549 2.560 0.011 12 9 no 0.134 0 0
2 96 GLN QG 64 no 96.7 68.1 0.024 0.036 0.011 9 3 no 0.134 0 0
2 97 GLU QB 137 no 50.0 62.8 0.005 0.008 0.003 5 0 no 0.094 0 0
2 98 GLN QB 68 no 100.0 99.7 1.377 1.381 0.004 9 4 no 0.090 0 0
2 98 GLN QE 135 no 100.0 99.9 0.092 0.092 0.000 6 4 no 0.035 0 0
2 98 GLN QG 91 no 100.0 97.2 0.272 0.280 0.008 8 2 no 0.095 0 0
2 99 GLN QB 63 no 100.0 99.7 0.712 0.714 0.002 9 3 no 0.079 0 0
2 99 GLN QE 179 no 100.0 100.0 0.446 0.446 0.000 4 3 no 0.065 0 0
2 99 GLN QG 67 no 100.0 99.8 2.800 2.806 0.006 9 4 no 0.095 0 0
stop_
save_