| Chain sequence(s) |
A: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD
C: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD B: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD E: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD D: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD F: IRLYMFQSGTLKCKTNNIKMNADPAPYEIPVPWYLITHPKGNVVIDGGNAVECATDPEGHWGGITTVYWPDMTPEQGVEAQLQKLGIAKDSVRYVLQSHLHLDHTGAIGRFPKATHIVQRNEYEYAFTPDWFAAGGYIRKDFDKPGLKWQFLDADTHGGLVTLCPASPEIRMFYTPGHAPGHQSFLVSLPSAEKYLLAVDAAYTVDHWEEKALPGFLASTVDTVRSVQKLRALAEHEEAHVVTGHDPDAWPSFKQAPAYYD input PDB |
| Selected Chain(s) | A,B,C,D,E,F |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/20c57e76bac195/tmp/folded.pdb (00:21:39)
[INFO] Main: Simulation completed successfully. (00:31:37)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | I | A | -0.6308 | |
| 2 | R | A | -1.1706 | |
| 3 | L | A | 0.0000 | |
| 4 | Y | A | 0.0000 | |
| 5 | M | A | 0.0000 | |
| 6 | F | A | 0.0000 | |
| 7 | Q | A | -0.5732 | |
| 8 | S | A | 0.0000 | |
| 9 | G | A | 0.0000 | |
| 10 | T | A | -0.8874 | |
| 11 | L | A | 0.0000 | |
| 12 | K | A | -1.7708 | |
| 13 | C | A | 0.0000 | |
| 14 | K | A | -2.0276 | |
| 15 | T | A | -1.8708 | |
| 16 | N | A | -1.8589 | |
| 17 | N | A | -1.0835 | |
| 18 | I | A | 0.0000 | |
| 19 | K | A | -1.3186 | |
| 20 | M | A | -0.9148 | |
| 21 | N | A | -2.0329 | |
| 22 | A | A | -1.8307 | |
| 23 | D | A | -2.4691 | |
| 24 | P | A | -2.0616 | |
| 25 | A | A | -1.1137 | |
| 26 | P | A | -1.4467 | |
| 27 | Y | A | -1.3991 | |
| 28 | E | A | -2.0945 | |
| 29 | I | A | 0.0000 | |
| 30 | P | A | 0.0000 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | W | A | 0.0000 | |
| 34 | Y | A | 0.0000 | |
| 35 | L | A | 0.0000 | |
| 36 | I | A | 0.0000 | |
| 37 | T | A | -0.6676 | |
| 38 | H | A | -1.0045 | |
| 39 | P | A | -1.0792 | |
| 40 | K | A | -2.0585 | |
| 41 | G | A | -1.8839 | |
| 42 | N | A | -1.3119 | |
| 43 | V | A | 0.0000 | |
| 44 | V | A | 0.0000 | |
| 45 | I | A | 0.0000 | |
| 46 | D | A | 0.0000 | |
| 47 | G | A | 0.0000 | |
| 48 | G | A | 0.0000 | |
| 49 | N | A | 0.0000 | |
| 50 | A | A | 0.0000 | |
| 51 | V | A | -0.6215 | |
| 52 | E | A | -1.2682 | |
| 53 | C | A | 0.0000 | |
| 54 | A | A | -1.0819 | |
| 55 | T | A | -1.4061 | |
| 56 | D | A | -2.5858 | |
| 57 | P | A | -2.0988 | |
| 58 | E | A | -2.7592 | |
| 59 | G | A | -2.1739 | |
| 60 | H | A | -1.9417 | |
| 61 | W | A | 0.0000 | |
| 62 | G | A | -1.4513 | |
| 63 | G | A | -0.7778 | |
| 64 | I | A | -0.0162 | |
| 65 | T | A | 0.0000 | |
| 66 | T | A | 0.0278 | |
| 67 | V | A | 0.4810 | |
| 68 | Y | A | -0.0526 | |
| 69 | W | A | -0.3878 | |
| 70 | P | A | 0.0000 | |
| 71 | D | A | -1.1520 | |
| 72 | M | A | -0.7521 | |
| 73 | T | A | -0.9339 | |
| 74 | P | A | -1.1615 | |
| 75 | E | A | -2.3228 | |
| 76 | Q | A | -1.4275 | |
| 77 | G | A | 0.0000 | |
| 78 | V | A | 0.0000 | |
| 79 | E | A | -1.5264 | |
| 80 | A | A | -1.7309 | |
| 81 | Q | A | -1.7876 | |
| 82 | L | A | 0.0000 | |
| 83 | Q | A | -2.5555 | |
| 84 | K | A | -2.5710 | |
| 85 | L | A | -1.1619 | |
| 86 | G | A | -1.3453 | |
| 87 | I | A | -1.1796 | |
| 88 | A | A | -1.6088 | |
| 89 | K | A | -2.9160 | |
| 90 | D | A | -3.0011 | |
| 91 | S | A | -2.1489 | |
| 92 | V | A | 0.0000 | |
| 93 | R | A | -2.4769 | |
| 94 | Y | A | 0.0000 | |
| 95 | V | A | 0.0000 | |
| 96 | L | A | 0.0000 | |
| 97 | Q | A | 0.0000 | |
| 98 | S | A | 0.0000 | |
| 99 | H | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | H | A | 0.0000 | |
| 102 | L | A | 0.0000 | |
| 103 | D | A | 0.0000 | |
| 104 | H | A | 0.0000 | |
| 105 | T | A | 0.0000 | |
| 106 | G | A | 0.0000 | |
| 107 | A | A | 0.0000 | |
| 108 | I | A | 0.0000 | |
| 109 | G | A | -0.9557 | |
| 110 | R | A | -1.0644 | |
| 111 | F | A | 0.0000 | |
| 112 | P | A | -2.2034 | |
| 113 | K | A | -3.0615 | |
| 114 | A | A | 0.0000 | |
| 115 | T | A | -1.2016 | |
| 116 | H | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | V | A | 0.0000 | |
| 119 | Q | A | 0.0000 | |
| 120 | R | A | 0.0000 | |
| 121 | N | A | -0.5859 | |
| 122 | E | A | 0.0000 | |
| 123 | Y | A | 0.0000 | |
| 124 | E | A | -0.5318 | |
| 125 | Y | A | 0.0000 | |
| 126 | A | A | 0.0000 | |
| 127 | F | A | 0.0000 | |
| 128 | T | A | 0.0000 | |
| 129 | P | A | 0.0056 | |
| 130 | D | A | 0.0000 | |
| 131 | W | A | 0.2076 | |
| 132 | F | A | 0.1859 | |
| 133 | A | A | 0.0000 | |
| 134 | A | A | 0.0302 | |
| 135 | G | A | -0.1903 | |
| 136 | G | A | -0.2065 | |
| 137 | Y | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | R | A | -1.6965 | |
| 140 | K | A | -2.2493 | |
| 141 | D | A | 0.0000 | |
| 142 | F | A | 0.0000 | |
| 143 | D | A | -1.4740 | |
| 144 | K | A | -1.3433 | |
| 145 | P | A | -0.9293 | |
| 146 | G | A | -0.9775 | |
| 147 | L | A | -1.1695 | |
| 148 | K | A | -1.7076 | |
| 149 | W | A | -0.5069 | |
| 150 | Q | A | -0.3129 | |
| 151 | F | A | -0.0602 | |
| 152 | L | A | 0.0000 | |
| 153 | D | A | -0.6616 | |
| 154 | A | A | 0.0000 | |
| 155 | D | A | 0.0000 | |
| 156 | T | A | -0.4654 | |
| 157 | H | A | -0.7787 | |
| 158 | G | A | -0.4896 | |
| 159 | G | A | 0.2966 | |
| 160 | L | A | 0.8078 | |
| 161 | V | A | 1.7464 | |
| 162 | T | A | 0.0000 | |
| 163 | L | A | 0.5533 | |
| 164 | C | A | 0.0000 | |
| 165 | P | A | 0.0000 | |
| 166 | A | A | -0.7664 | |
| 167 | S | A | 0.0000 | |
| 168 | P | A | -0.7875 | |
| 169 | E | A | -0.7443 | |
| 170 | I | A | 0.0000 | |
| 171 | R | A | -0.5126 | |
| 172 | M | A | 0.0000 | |
| 173 | F | A | 0.0000 | |
| 174 | Y | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | P | A | -0.2988 | |
| 177 | G | A | 0.0000 | |
| 178 | H | A | 0.0000 | |
| 179 | A | A | 0.0000 | |
| 180 | P | A | -0.2622 | |
| 181 | G | A | 0.0000 | |
| 182 | H | A | 0.0000 | |
| 183 | Q | A | 0.0000 | |
| 184 | S | A | 0.0000 | |
| 185 | F | A | 0.0000 | |
| 186 | L | A | 0.0000 | |
| 187 | V | A | 0.0000 | |
| 188 | S | A | -1.1090 | |
| 189 | L | A | 0.0000 | |
| 190 | P | A | -1.1209 | |
| 191 | S | A | -1.0940 | |
| 192 | A | A | -1.1610 | |
| 193 | E | A | -2.0059 | |
| 194 | K | A | -1.6399 | |
| 195 | Y | A | 0.0000 | |
| 196 | L | A | 0.0000 | |
| 197 | L | A | 0.0000 | |
| 198 | A | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | D | A | 0.0000 | |
| 201 | A | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | Y | A | 0.0000 | |
| 204 | T | A | 0.0000 | |
| 205 | V | A | -0.2265 | |
| 206 | D | A | -1.3157 | |
| 207 | H | A | 0.0000 | |
| 208 | W | A | -0.8406 | |
| 209 | E | A | -1.9841 | |
| 210 | E | A | -1.6825 | |
| 211 | K | A | -2.2526 | |
| 212 | A | A | -1.2602 | |
| 213 | L | A | -0.4878 | |
| 214 | P | A | 0.0000 | |
| 215 | G | A | -0.5302 | |
| 216 | F | A | 0.3422 | |
| 217 | L | A | 0.0000 | |
| 218 | A | A | 0.0000 | |
| 219 | S | A | -0.2761 | |
| 220 | T | A | 0.0000 | |
| 221 | V | A | -0.1885 | |
| 222 | D | A | -0.8109 | |
| 223 | T | A | 0.0000 | |
| 224 | V | A | 0.0000 | |
| 225 | R | A | -0.7421 | |
| 226 | S | A | 0.0000 | |
| 227 | V | A | 0.0000 | |
| 228 | Q | A | -0.8720 | |
| 229 | K | A | -0.6673 | |
| 230 | L | A | 0.0000 | |
| 231 | R | A | -1.3245 | |
| 232 | A | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | A | A | 0.0000 | |
| 235 | E | A | -2.7174 | |
| 236 | H | A | -1.8156 | |
| 237 | E | A | -2.0989 | |
| 238 | E | A | -2.8952 | |
| 239 | A | A | -1.9415 | |
| 240 | H | A | -1.2415 | |
| 241 | V | A | -0.2602 | |
| 242 | V | A | 0.0000 | |
| 243 | T | A | 0.0000 | |
| 244 | G | A | 0.0000 | |
| 245 | H | A | 0.0000 | |
| 246 | D | A | 0.0000 | |
| 247 | P | A | -1.1820 | |
| 248 | D | A | -1.7959 | |
| 249 | A | A | -0.7855 | |
| 250 | W | A | 0.0000 | |
| 251 | P | A | -1.1321 | |
| 252 | S | A | -0.9364 | |
| 253 | F | A | -0.7437 | |
| 254 | K | A | -1.7277 | |
| 255 | Q | A | -1.8172 | |
| 256 | A | A | 0.0000 | |
| 257 | P | A | -0.8560 | |
| 258 | A | A | -0.6506 | |
| 259 | Y | A | -0.7058 | |
| 260 | Y | A | -1.2663 | |
| 261 | D | A | -2.1350 | |
| 1 | I | B | -0.6462 | |
| 2 | R | B | -1.1767 | |
| 3 | L | B | 0.0000 | |
| 4 | Y | B | 0.0000 | |
| 5 | M | B | 0.0000 | |
| 6 | F | B | 0.0000 | |
| 7 | Q | B | -0.5604 | |
| 8 | S | B | 0.0000 | |
| 9 | G | B | 0.0000 | |
| 10 | T | B | -1.0188 | |
| 11 | L | B | 0.0000 | |
| 12 | K | B | -1.9027 | |
| 13 | C | B | -1.2341 | |
| 14 | K | B | -2.1128 | |
| 15 | T | B | -1.9199 | |
| 16 | N | B | -1.9253 | |
| 17 | N | B | -1.1310 | |
| 18 | I | B | 0.0000 | |
| 19 | K | B | -1.4867 | |
| 20 | M | B | -0.9969 | |
| 21 | N | B | -2.0600 | |
| 22 | A | B | -1.8725 | |
| 23 | D | B | -2.4854 | |
| 24 | P | B | -2.0840 | |
| 25 | A | B | -1.1359 | |
| 26 | P | B | -1.4788 | |
| 27 | Y | B | -1.4201 | |
| 28 | E | B | -2.1377 | |
| 29 | I | B | 0.0000 | |
| 30 | P | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | P | B | 0.0000 | |
| 33 | W | B | 0.0000 | |
| 34 | Y | B | 0.0000 | |
| 35 | L | B | 0.0000 | |
| 36 | I | B | 0.0000 | |
| 37 | T | B | -0.6706 | |
| 38 | H | B | -0.9947 | |
| 39 | P | B | -1.0798 | |
| 40 | K | B | -2.0322 | |
| 41 | G | B | -1.8189 | |
| 42 | N | B | -1.2616 | |
| 43 | V | B | 0.0000 | |
| 44 | V | B | 0.0000 | |
| 45 | I | B | 0.0000 | |
| 46 | D | B | 0.0000 | |
| 47 | G | B | 0.0000 | |
| 48 | G | B | 0.0000 | |
| 49 | N | B | 0.0000 | |
| 50 | A | B | 0.0000 | |
| 51 | V | B | -0.6342 | |
| 52 | E | B | -1.2299 | |
| 53 | C | B | 0.0000 | |
| 54 | A | B | -1.1246 | |
| 55 | T | B | -1.3556 | |
| 56 | D | B | -2.3954 | |
| 57 | P | B | -2.0551 | |
| 58 | E | B | -2.6975 | |
| 59 | G | B | -2.1077 | |
| 60 | H | B | -1.8859 | |
| 61 | W | B | 0.0000 | |
| 62 | G | B | -1.4288 | |
| 63 | G | B | -0.7689 | |
| 64 | I | B | 0.0051 | |
| 65 | T | B | 0.0000 | |
| 66 | T | B | 0.0502 | |
| 67 | V | B | 0.5061 | |
| 68 | Y | B | -0.0962 | |
| 69 | W | B | -0.4869 | |
| 70 | P | B | 0.0000 | |
| 71 | D | B | -1.5397 | |
| 72 | M | B | -0.9446 | |
| 73 | T | B | -1.0277 | |
| 74 | P | B | -1.1891 | |
| 75 | E | B | -2.3548 | |
| 76 | Q | B | -1.4799 | |
| 77 | G | B | 0.0000 | |
| 78 | V | B | 0.0000 | |
| 79 | E | B | -1.5456 | |
| 80 | A | B | -1.7463 | |
| 81 | Q | B | -1.7922 | |
| 82 | L | B | 0.0000 | |
| 83 | Q | B | -2.5639 | |
| 84 | K | B | -2.5753 | |
| 85 | L | B | -1.1664 | |
| 86 | G | B | -1.3501 | |
| 87 | I | B | -1.1849 | |
| 88 | A | B | -1.6159 | |
| 89 | K | B | -2.9122 | |
| 90 | D | B | -2.9604 | |
| 91 | S | B | -2.1026 | |
| 92 | V | B | 0.0000 | |
| 93 | R | B | -2.3224 | |
| 94 | Y | B | 0.0000 | |
| 95 | V | B | 0.0000 | |
| 96 | L | B | 0.0000 | |
| 97 | Q | B | 0.0000 | |
| 98 | S | B | 0.0000 | |
| 99 | H | B | 0.0000 | |
| 100 | L | B | 0.0000 | |
| 101 | H | B | 0.0000 | |
| 102 | L | B | 0.0000 | |
| 103 | D | B | 0.0000 | |
| 104 | H | B | 0.0000 | |
| 105 | T | B | 0.0000 | |
| 106 | G | B | 0.0000 | |
| 107 | A | B | 0.0000 | |
| 108 | I | B | 0.0000 | |
| 109 | G | B | -0.9706 | |
| 110 | R | B | -1.0730 | |
| 111 | F | B | 0.0000 | |
| 112 | P | B | -2.1853 | |
| 113 | K | B | -3.0171 | |
| 114 | A | B | 0.0000 | |
| 115 | T | B | -1.1657 | |
| 116 | H | B | 0.0000 | |
| 117 | I | B | 0.0000 | |
| 118 | V | B | 0.0000 | |
| 119 | Q | B | 0.0000 | |
| 120 | R | B | 0.0000 | |
| 121 | N | B | -0.5760 | |
| 122 | E | B | 0.0000 | |
| 123 | Y | B | 0.0000 | |
| 124 | E | B | -0.5256 | |
| 125 | Y | B | 0.0000 | |
| 126 | A | B | 0.0000 | |
| 127 | F | B | 0.0000 | |
| 128 | T | B | 0.0000 | |
| 129 | P | B | 0.0146 | |
| 130 | D | B | 0.0000 | |
| 131 | W | B | 0.2364 | |
| 132 | F | B | 0.2251 | |
| 133 | A | B | 0.0000 | |
| 134 | A | B | 0.0435 | |
| 135 | G | B | -0.1753 | |
| 136 | G | B | -0.2016 | |
| 137 | Y | B | 0.0000 | |
| 138 | I | B | 0.0000 | |
| 139 | R | B | -1.7137 | |
| 140 | K | B | -2.2490 | |
| 141 | D | B | 0.0000 | |
| 142 | F | B | 0.0000 | |
| 143 | D | B | -1.5477 | |
| 144 | K | B | -1.3807 | |
| 145 | P | B | -0.9513 | |
| 146 | G | B | -0.9905 | |
| 147 | L | B | -1.1878 | |
| 148 | K | B | -1.7196 | |
| 149 | W | B | -0.5037 | |
| 150 | Q | B | -0.2995 | |
| 151 | F | B | -0.0429 | |
| 152 | L | B | 0.0000 | |
| 153 | D | B | -0.6687 | |
| 154 | A | B | 0.0000 | |
| 155 | D | B | -0.4769 | |
| 156 | T | B | -0.5398 | |
| 157 | H | B | -0.7976 | |
| 158 | G | B | -0.5265 | |
| 159 | G | B | 0.1790 | |
| 160 | L | B | 0.6075 | |
| 161 | V | B | 1.1910 | |
| 162 | T | B | 0.0000 | |
| 163 | L | B | 0.2693 | |
| 164 | C | B | 0.0000 | |
| 165 | P | B | 0.0000 | |
| 166 | A | B | -0.9829 | |
| 167 | S | B | 0.0000 | |
| 168 | P | B | -1.0395 | |
| 169 | E | B | -0.9545 | |
| 170 | I | B | 0.0000 | |
| 171 | R | B | -1.3533 | |
| 172 | M | B | 0.0000 | |
| 173 | F | B | 0.0000 | |
| 174 | Y | B | 0.0000 | |
| 175 | T | B | 0.0000 | |
| 176 | P | B | -0.3167 | |
| 177 | G | B | 0.0000 | |
| 178 | H | B | 0.0000 | |
| 179 | A | B | 0.0000 | |
| 180 | P | B | -0.2676 | |
| 181 | G | B | 0.0000 | |
| 182 | H | B | 0.0000 | |
| 183 | Q | B | 0.0000 | |
| 184 | S | B | 0.0000 | |
| 185 | F | B | 0.0000 | |
| 186 | L | B | 0.0000 | |
| 187 | V | B | 0.0000 | |
| 188 | S | B | -1.2601 | |
| 189 | L | B | 0.0000 | |
| 190 | P | B | -1.1274 | |
| 191 | S | B | -1.0932 | |
| 192 | A | B | -1.1572 | |
| 193 | E | B | -2.0233 | |
| 194 | K | B | -1.6792 | |
| 195 | Y | B | 0.0000 | |
| 196 | L | B | 0.0000 | |
| 197 | L | B | 0.0000 | |
| 198 | A | B | 0.0000 | |
| 199 | V | B | 0.0000 | |
| 200 | D | B | 0.0000 | |
| 201 | A | B | 0.0000 | |
| 202 | A | B | 0.0000 | |
| 203 | Y | B | 0.0000 | |
| 204 | T | B | 0.0000 | |
| 205 | V | B | -0.4453 | |
| 206 | D | B | -1.8014 | |
| 207 | H | B | 0.0000 | |
| 208 | W | B | -0.9513 | |
| 209 | E | B | -1.9515 | |
| 210 | E | B | -1.7244 | |
| 211 | K | B | -2.3955 | |
| 212 | A | B | -1.4724 | |
| 213 | L | B | 0.0000 | |
| 214 | P | B | 0.0000 | |
| 215 | G | B | -0.6402 | |
| 216 | F | B | 0.2767 | |
| 217 | L | B | 0.0000 | |
| 218 | A | B | 0.0000 | |
| 219 | S | B | -0.2861 | |
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| 221 | V | B | -0.2222 | |
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| 223 | T | B | 0.0000 | |
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| 225 | R | B | -0.7864 | |
| 226 | S | B | 0.0000 | |
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| 228 | Q | B | -0.9087 | |
| 229 | K | B | -0.7447 | |
| 230 | L | B | 0.0000 | |
| 231 | R | B | -1.3827 | |
| 232 | A | B | 0.0000 | |
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| 236 | H | B | -1.7778 | |
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| 238 | E | B | -2.9060 | |
| 239 | A | B | -1.9560 | |
| 240 | H | B | -1.2321 | |
| 241 | V | B | -0.2520 | |
| 242 | V | B | 0.0000 | |
| 243 | T | B | 0.0000 | |
| 244 | G | B | 0.0000 | |
| 245 | H | B | 0.0000 | |
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| 249 | A | B | -0.7871 | |
| 250 | W | B | 0.0000 | |
| 251 | P | B | -1.1235 | |
| 252 | S | B | -0.9252 | |
| 253 | F | B | -0.7216 | |
| 254 | K | B | -1.6885 | |
| 255 | Q | B | -1.7966 | |
| 256 | A | B | 0.0000 | |
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| 258 | A | B | -0.6398 | |
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| 1 | I | C | -0.6157 | |
| 2 | R | C | -1.1644 | |
| 3 | L | C | 0.0000 | |
| 4 | Y | C | 0.0000 | |
| 5 | M | C | 0.0000 | |
| 6 | F | C | 0.0000 | |
| 7 | Q | C | -0.4441 | |
| 8 | S | C | 0.0000 | |
| 9 | G | C | 0.0000 | |
| 10 | T | C | -1.0533 | |
| 11 | L | C | 0.0000 | |
| 12 | K | C | -1.9002 | |
| 13 | C | C | 0.0000 | |
| 14 | K | C | -2.0613 | |
| 15 | T | C | -1.8972 | |
| 16 | N | C | -1.9160 | |
| 17 | N | C | -1.1055 | |
| 18 | I | C | 0.0000 | |
| 19 | K | C | -1.3661 | |
| 20 | M | C | -0.9386 | |
| 21 | N | C | -1.9230 | |
| 22 | A | C | -1.8530 | |
| 23 | D | C | -2.4782 | |
| 24 | P | C | -2.0732 | |
| 25 | A | C | -1.1290 | |
| 26 | P | C | -1.4666 | |
| 27 | Y | C | -1.4254 | |
| 28 | E | C | -2.1787 | |
| 29 | I | C | 0.0000 | |
| 30 | P | C | 0.0000 | |
| 31 | V | C | 0.0000 | |
| 32 | P | C | 0.0000 | |
| 33 | W | C | 0.0000 | |
| 34 | Y | C | 0.0000 | |
| 35 | L | C | 0.0000 | |
| 36 | I | C | 0.0000 | |
| 37 | T | C | -0.7844 | |
| 38 | H | C | -1.0074 | |
| 39 | P | C | -1.0763 | |
| 40 | K | C | -2.0637 | |
| 41 | G | C | -1.8960 | |
| 42 | N | C | -1.2893 | |
| 43 | V | C | 0.0000 | |
| 44 | V | C | 0.0000 | |
| 45 | I | C | 0.0000 | |
| 46 | D | C | 0.0000 | |
| 47 | G | C | 0.0000 | |
| 48 | G | C | 0.0000 | |
| 49 | N | C | 0.0000 | |
| 50 | A | C | 0.0000 | |
| 51 | V | C | -0.5841 | |
| 52 | E | C | -1.2473 | |
| 53 | C | C | 0.0000 | |
| 54 | A | C | -1.1633 | |
| 55 | T | C | -1.4189 | |
| 56 | D | C | -2.5161 | |
| 57 | P | C | -2.1220 | |
| 58 | E | C | -2.7386 | |
| 59 | G | C | -2.1510 | |
| 60 | H | C | -1.9110 | |
| 61 | W | C | 0.0000 | |
| 62 | G | C | -1.4468 | |
| 63 | G | C | -0.7794 | |
| 64 | I | C | -0.0153 | |
| 65 | T | C | -0.3473 | |
| 66 | T | C | 0.0266 | |
| 67 | V | C | 0.4844 | |
| 68 | Y | C | -0.1219 | |
| 69 | W | C | -0.5182 | |
| 70 | P | C | 0.0000 | |
| 71 | D | C | -1.6112 | |
| 72 | M | C | -0.9763 | |
| 73 | T | C | -1.0403 | |
| 74 | P | C | -1.1693 | |
| 75 | E | C | -2.3526 | |
| 76 | Q | C | -1.4628 | |
| 77 | G | C | 0.0000 | |
| 78 | V | C | 0.0000 | |
| 79 | E | C | -1.3342 | |
| 80 | A | C | -1.6869 | |
| 81 | Q | C | -1.7770 | |
| 82 | L | C | 0.0000 | |
| 83 | Q | C | -2.4835 | |
| 84 | K | C | -2.5717 | |
| 85 | L | C | -1.1641 | |
| 86 | G | C | -1.3300 | |
| 87 | I | C | -1.1226 | |
| 88 | A | C | -1.4472 | |
| 89 | K | C | -2.5588 | |
| 90 | D | C | -2.8366 | |
| 91 | S | C | -2.0565 | |
| 92 | V | C | 0.0000 | |
| 93 | R | C | -2.4744 | |
| 94 | Y | C | 0.0000 | |
| 95 | V | C | 0.0000 | |
| 96 | L | C | 0.0000 | |
| 97 | Q | C | 0.0000 | |
| 98 | S | C | 0.0000 | |
| 99 | H | C | 0.0000 | |
| 100 | L | C | 0.0000 | |
| 101 | H | C | 0.0000 | |
| 102 | L | C | 0.0000 | |
| 103 | D | C | 0.0000 | |
| 104 | H | C | 0.0000 | |
| 105 | T | C | 0.0000 | |
| 106 | G | C | 0.0000 | |
| 107 | A | C | 0.0000 | |
| 108 | I | C | 0.0000 | |
| 109 | G | C | -0.9720 | |
| 110 | R | C | -0.9853 | |
| 111 | F | C | 0.0000 | |
| 112 | P | C | -2.1379 | |
| 113 | K | C | -3.0162 | |
| 114 | A | C | 0.0000 | |
| 115 | T | C | -1.2098 | |
| 116 | H | C | 0.0000 | |
| 117 | I | C | 0.0000 | |
| 118 | V | C | 0.0000 | |
| 119 | Q | C | 0.0000 | |
| 120 | R | C | 0.0000 | |
| 121 | N | C | -0.5943 | |
| 122 | E | C | 0.0000 | |
| 123 | Y | C | 0.0000 | |
| 124 | E | C | -0.5355 | |
| 125 | Y | C | 0.0000 | |
| 126 | A | C | 0.0000 | |
| 127 | F | C | 0.0000 | |
| 128 | T | C | 0.0000 | |
| 129 | P | C | 0.0046 | |
| 130 | D | C | 0.0000 | |
| 131 | W | C | 0.2109 | |
| 132 | F | C | 0.2176 | |
| 133 | A | C | 0.0000 | |
| 134 | A | C | 0.0305 | |
| 135 | G | C | -0.1895 | |
| 136 | G | C | -0.2058 | |
| 137 | Y | C | 0.0000 | |
| 138 | I | C | 0.0000 | |
| 139 | R | C | -1.7042 | |
| 140 | K | C | -2.2228 | |
| 141 | D | C | 0.0000 | |
| 142 | F | C | 0.0000 | |
| 143 | D | C | -1.5310 | |
| 144 | K | C | -1.3688 | |
| 145 | P | C | -0.9456 | |
| 146 | G | C | -0.9843 | |
| 147 | L | C | -1.1786 | |
| 148 | K | C | -1.7047 | |
| 149 | W | C | -0.5000 | |
| 150 | Q | C | -0.3045 | |
| 151 | F | C | -0.0646 | |
| 152 | L | C | 0.0000 | |
| 153 | D | C | -0.7263 | |
| 154 | A | C | 0.0000 | |
| 155 | D | C | -0.4251 | |
| 156 | T | C | -0.5753 | |
| 157 | H | C | -0.8328 | |
| 158 | G | C | -0.5392 | |
| 159 | G | C | 0.2010 | |
| 160 | L | C | 0.7784 | |
| 161 | V | C | 1.7193 | |
| 162 | T | C | 0.0000 | |
| 163 | L | C | 0.5259 | |
| 164 | C | C | 0.0000 | |
| 165 | P | C | 0.0000 | |
| 166 | A | C | -0.8480 | |
| 167 | S | C | 0.0000 | |
| 168 | P | C | -0.8434 | |
| 169 | E | C | -0.7560 | |
| 170 | I | C | 0.0000 | |
| 171 | R | C | -0.4929 | |
| 172 | M | C | 0.0000 | |
| 173 | F | C | 0.0000 | |
| 174 | Y | C | 0.0000 | |
| 175 | T | C | 0.0000 | |
| 176 | P | C | -0.3167 | |
| 177 | G | C | 0.0000 | |
| 178 | H | C | 0.0000 | |
| 179 | A | C | 0.0000 | |
| 180 | P | C | -0.2706 | |
| 181 | G | C | 0.0000 | |
| 182 | H | C | 0.0000 | |
| 183 | Q | C | 0.0000 | |
| 184 | S | C | 0.0000 | |
| 185 | F | C | 0.0000 | |
| 186 | L | C | 0.0000 | |
| 187 | V | C | 0.0000 | |
| 188 | S | C | -1.0948 | |
| 189 | L | C | 0.0000 | |
| 190 | P | C | -1.1174 | |
| 191 | S | C | -1.0896 | |
| 192 | A | C | -1.1555 | |
| 193 | E | C | -1.9972 | |
| 194 | K | C | -1.6365 | |
| 195 | Y | C | 0.0000 | |
| 196 | L | C | 0.0000 | |
| 197 | L | C | 0.0000 | |
| 198 | A | C | 0.0000 | |
| 199 | V | C | 0.0000 | |
| 200 | D | C | 0.0000 | |
| 201 | A | C | 0.0000 | |
| 202 | A | C | 0.0000 | |
| 203 | Y | C | 0.0000 | |
| 204 | T | C | 0.0000 | |
| 205 | V | C | -0.2265 | |
| 206 | D | C | -1.3395 | |
| 207 | H | C | 0.0000 | |
| 208 | W | C | -0.8625 | |
| 209 | E | C | -1.9451 | |
| 210 | E | C | -1.7091 | |
| 211 | K | C | -2.2820 | |
| 212 | A | C | -1.3302 | |
| 213 | L | C | 0.0000 | |
| 214 | P | C | 0.0000 | |
| 215 | G | C | -0.5764 | |
| 216 | F | C | 0.3128 | |
| 217 | L | C | 0.0000 | |
| 218 | A | C | 0.0000 | |
| 219 | S | C | -0.2908 | |
| 220 | T | C | 0.0000 | |
| 221 | V | C | -0.2102 | |
| 222 | D | C | -0.8532 | |
| 223 | T | C | 0.0000 | |
| 224 | V | C | 0.0000 | |
| 225 | R | C | -0.7661 | |
| 226 | S | C | 0.0000 | |
| 227 | V | C | 0.0000 | |
| 228 | Q | C | -0.8915 | |
| 229 | K | C | -0.6639 | |
| 230 | L | C | 0.0000 | |
| 231 | R | C | -1.4159 | |
| 232 | A | C | 0.0000 | |
| 233 | L | C | 0.0000 | |
| 234 | A | C | 0.0000 | |
| 235 | E | C | -2.8326 | |
| 236 | H | C | -1.8632 | |
| 237 | E | C | -2.1260 | |
| 238 | E | C | -2.9239 | |
| 239 | A | C | -1.9683 | |
| 240 | H | C | -1.2578 | |
| 241 | V | C | -0.2897 | |
| 242 | V | C | 0.0000 | |
| 243 | T | C | 0.0000 | |
| 244 | G | C | 0.0000 | |
| 245 | H | C | 0.0000 | |
| 246 | D | C | 0.0000 | |
| 247 | P | C | -1.1873 | |
| 248 | D | C | -1.7968 | |
| 249 | A | C | -0.7939 | |
| 250 | W | C | 0.0000 | |
| 251 | P | C | -1.0304 | |
| 252 | S | C | -0.8642 | |
| 253 | F | C | -0.5987 | |
| 254 | K | C | -1.3865 | |
| 255 | Q | C | -1.1071 | |
| 256 | A | C | -0.6879 | |
| 257 | P | C | -0.6659 | |
| 258 | A | C | -0.4256 | |
| 259 | Y | C | -0.5554 | |
| 260 | Y | C | -1.1963 | |
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| 1 | I | D | -0.6316 | |
| 2 | R | D | -1.2051 | |
| 3 | L | D | 0.0000 | |
| 4 | Y | D | 0.0000 | |
| 5 | M | D | 0.0000 | |
| 6 | F | D | 0.0000 | |
| 7 | Q | D | -0.5488 | |
| 8 | S | D | 0.0000 | |
| 9 | G | D | 0.0000 | |
| 10 | T | D | -1.0180 | |
| 11 | L | D | 0.0000 | |
| 12 | K | D | -1.9240 | |
| 13 | C | D | 0.0000 | |
| 14 | K | D | -2.0800 | |
| 15 | T | D | -1.9129 | |
| 16 | N | D | -1.9248 | |
| 17 | N | D | -1.1338 | |
| 18 | I | D | 0.0000 | |
| 19 | K | D | -1.4293 | |
| 20 | M | D | -0.9102 | |
| 21 | N | D | -1.9023 | |
| 22 | A | D | -1.8467 | |
| 23 | D | D | -2.4826 | |
| 24 | P | D | -2.0731 | |
| 25 | A | D | -1.1305 | |
| 26 | P | D | -1.4763 | |
| 27 | Y | D | -1.4312 | |
| 28 | E | D | -2.1667 | |
| 29 | I | D | 0.0000 | |
| 30 | P | D | 0.0000 | |
| 31 | V | D | 0.0000 | |
| 32 | P | D | 0.0000 | |
| 33 | W | D | 0.0000 | |
| 34 | Y | D | 0.0000 | |
| 35 | L | D | 0.0000 | |
| 36 | I | D | 0.0000 | |
| 37 | T | D | -0.7853 | |
| 38 | H | D | -1.0104 | |
| 39 | P | D | -1.0735 | |
| 40 | K | D | -2.0550 | |
| 41 | G | D | -1.9160 | |
| 42 | N | D | -1.3490 | |
| 43 | V | D | 0.0000 | |
| 44 | V | D | 0.0000 | |
| 45 | I | D | 0.0000 | |
| 46 | D | D | 0.0000 | |
| 47 | G | D | 0.0000 | |
| 48 | G | D | 0.0000 | |
| 49 | N | D | 0.0000 | |
| 50 | A | D | 0.0000 | |
| 51 | V | D | -0.6393 | |
| 52 | E | D | -1.2657 | |
| 53 | C | D | 0.0000 | |
| 54 | A | D | -1.1489 | |
| 55 | T | D | -1.3955 | |
| 56 | D | D | -2.4791 | |
| 57 | P | D | -2.0761 | |
| 58 | E | D | -2.7034 | |
| 59 | G | D | -2.1315 | |
| 60 | H | D | -1.9045 | |
| 61 | W | D | 0.0000 | |
| 62 | G | D | -1.4337 | |
| 63 | G | D | -0.7659 | |
| 64 | I | D | 0.0044 | |
| 65 | T | D | 0.0000 | |
| 66 | T | D | 0.0393 | |
| 67 | V | D | 0.4948 | |
| 68 | Y | D | -0.0956 | |
| 69 | W | D | -0.4656 | |
| 70 | P | D | 0.0000 | |
| 71 | D | D | -1.4953 | |
| 72 | M | D | -0.9277 | |
| 73 | T | D | -1.0398 | |
| 74 | P | D | -1.2196 | |
| 75 | E | D | -2.4254 | |
| 76 | Q | D | -1.4937 | |
| 77 | G | D | 0.0000 | |
| 78 | V | D | 0.0000 | |
| 79 | E | D | -1.5403 | |
| 80 | A | D | -1.7639 | |
| 81 | Q | D | -1.8171 | |
| 82 | L | D | 0.0000 | |
| 83 | Q | D | -2.5719 | |
| 84 | K | D | -2.5855 | |
| 85 | L | D | -1.1640 | |
| 86 | G | D | -1.3496 | |
| 87 | I | D | -1.2237 | |
| 88 | A | D | -1.7030 | |
| 89 | K | D | -3.0805 | |
| 90 | D | D | -3.2799 | |
| 91 | S | D | -2.2897 | |
| 92 | V | D | 0.0000 | |
| 93 | R | D | -2.5343 | |
| 94 | Y | D | 0.0000 | |
| 95 | V | D | 0.0000 | |
| 96 | L | D | 0.0000 | |
| 97 | Q | D | 0.0000 | |
| 98 | S | D | 0.0000 | |
| 99 | H | D | 0.0000 | |
| 100 | L | D | 0.0000 | |
| 101 | H | D | 0.0000 | |
| 102 | L | D | 0.0000 | |
| 103 | D | D | 0.0000 | |
| 104 | H | D | 0.0000 | |
| 105 | T | D | 0.0000 | |
| 106 | G | D | 0.0000 | |
| 107 | A | D | 0.0000 | |
| 108 | I | D | 0.0000 | |
| 109 | G | D | -0.9741 | |
| 110 | R | D | -1.1021 | |
| 111 | F | D | 0.0000 | |
| 112 | P | D | -2.2811 | |
| 113 | K | D | -3.1424 | |
| 114 | A | D | 0.0000 | |
| 115 | T | D | -1.1980 | |
| 116 | H | D | 0.0000 | |
| 117 | I | D | 0.0000 | |
| 118 | V | D | 0.0000 | |
| 119 | Q | D | 0.0000 | |
| 120 | R | D | 0.0000 | |
| 121 | N | D | -0.5769 | |
| 122 | E | D | 0.0000 | |
| 123 | Y | D | 0.0000 | |
| 124 | E | D | -0.5213 | |
| 125 | Y | D | 0.0000 | |
| 126 | A | D | 0.0000 | |
| 127 | F | D | 0.0000 | |
| 128 | T | D | 0.0000 | |
| 129 | P | D | 0.0166 | |
| 130 | D | D | 0.0000 | |
| 131 | W | D | 0.2375 | |
| 132 | F | D | 0.1850 | |
| 133 | A | D | 0.0000 | |
| 134 | A | D | 0.0499 | |
| 135 | G | D | -0.1720 | |
| 136 | G | D | -0.1912 | |
| 137 | Y | D | 0.0000 | |
| 138 | I | D | 0.0000 | |
| 139 | R | D | -1.6957 | |
| 140 | K | D | -2.2497 | |
| 141 | D | D | 0.0000 | |
| 142 | F | D | 0.0000 | |
| 143 | D | D | -1.6000 | |
| 144 | K | D | -1.3975 | |
| 145 | P | D | -0.9582 | |
| 146 | G | D | -0.9909 | |
| 147 | L | D | -1.1844 | |
| 148 | K | D | -1.7009 | |
| 149 | W | D | -0.5012 | |
| 150 | Q | D | -0.2957 | |
| 151 | F | D | -0.0395 | |
| 152 | L | D | 0.0000 | |
| 153 | D | D | -0.6967 | |
| 154 | A | D | 0.0000 | |
| 155 | D | D | -0.4187 | |
| 156 | T | D | -0.5868 | |
| 157 | H | D | -0.8823 | |
| 158 | G | D | -0.5810 | |
| 159 | G | D | 0.2263 | |
| 160 | L | D | 0.7638 | |
| 161 | V | D | 1.7267 | |
| 162 | T | D | 0.0000 | |
| 163 | L | D | 0.5331 | |
| 164 | C | D | 0.0000 | |
| 165 | P | D | 0.0000 | |
| 166 | A | D | -0.8964 | |
| 167 | S | D | 0.0000 | |
| 168 | P | D | -0.8599 | |
| 169 | E | D | -0.7703 | |
| 170 | I | D | 0.0000 | |
| 171 | R | D | -0.4686 | |
| 172 | M | D | 0.0000 | |
| 173 | F | D | 0.0000 | |
| 174 | Y | D | 0.0000 | |
| 175 | T | D | 0.0000 | |
| 176 | P | D | -0.3254 | |
| 177 | G | D | 0.0000 | |
| 178 | H | D | 0.0000 | |
| 179 | A | D | 0.0000 | |
| 180 | P | D | -0.2701 | |
| 181 | G | D | 0.0000 | |
| 182 | H | D | 0.0000 | |
| 183 | Q | D | 0.0000 | |
| 184 | S | D | 0.0000 | |
| 185 | F | D | 0.0000 | |
| 186 | L | D | 0.0000 | |
| 187 | V | D | 0.0000 | |
| 188 | S | D | -1.1265 | |
| 189 | L | D | 0.0000 | |
| 190 | P | D | -1.1307 | |
| 191 | S | D | -1.0956 | |
| 192 | A | D | -1.1752 | |
| 193 | E | D | -2.0219 | |
| 194 | K | D | -1.6954 | |
| 195 | Y | D | 0.0000 | |
| 196 | L | D | 0.0000 | |
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| 198 | A | D | 0.0000 | |
| 199 | V | D | 0.0000 | |
| 200 | D | D | 0.0000 | |
| 201 | A | D | 0.0000 | |
| 202 | A | D | 0.0000 | |
| 203 | Y | D | 0.0000 | |
| 204 | T | D | 0.0000 | |
| 205 | V | D | -0.5347 | |
| 206 | D | D | -1.8682 | |
| 207 | H | D | 0.0000 | |
| 208 | W | D | -1.0483 | |
| 209 | E | D | -2.1760 | |
| 210 | E | D | -1.7994 | |
| 211 | K | D | -2.4320 | |
| 212 | A | D | -1.4198 | |
| 213 | L | D | -0.5943 | |
| 214 | P | D | 0.0000 | |
| 215 | G | D | -0.6031 | |
| 216 | F | D | 0.2304 | |
| 217 | L | D | 0.0000 | |
| 218 | A | D | 0.0000 | |
| 219 | S | D | -0.3069 | |
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| 221 | V | D | -0.2302 | |
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| 223 | T | D | 0.0000 | |
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| 225 | R | D | -0.8090 | |
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| 228 | Q | D | -0.9420 | |
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| 232 | A | D | -1.1542 | |
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| 240 | H | D | -1.2109 | |
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| 245 | H | D | 0.0000 | |
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| 255 | Q | D | -1.7463 | |
| 256 | A | D | -1.0206 | |
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| 258 | A | D | -0.6443 | |
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| 1 | I | E | -0.5612 | |
| 2 | R | E | -1.1316 | |
| 3 | L | E | 0.0000 | |
| 4 | Y | E | 0.0000 | |
| 5 | M | E | 0.0000 | |
| 6 | F | E | 0.0000 | |
| 7 | Q | E | -0.4462 | |
| 8 | S | E | 0.0000 | |
| 9 | G | E | 0.0000 | |
| 10 | T | E | -0.9927 | |
| 11 | L | E | 0.0000 | |
| 12 | K | E | -1.8696 | |
| 13 | C | E | 0.0000 | |
| 14 | K | E | -2.1030 | |
| 15 | T | E | -1.8939 | |
| 16 | N | E | -1.8869 | |
| 17 | N | E | -1.1003 | |
| 18 | I | E | 0.0000 | |
| 19 | K | E | -1.3630 | |
| 20 | M | E | -0.9415 | |
| 21 | N | E | -1.9101 | |
| 22 | A | E | -1.8502 | |
| 23 | D | E | -2.4764 | |
| 24 | P | E | -2.0706 | |
| 25 | A | E | -1.1406 | |
| 26 | P | E | -1.4741 | |
| 27 | Y | E | -1.3986 | |
| 28 | E | E | -2.0503 | |
| 29 | I | E | 0.0000 | |
| 30 | P | E | 0.0000 | |
| 31 | V | E | 0.0000 | |
| 32 | P | E | 0.0000 | |
| 33 | W | E | 0.0000 | |
| 34 | Y | E | 0.0000 | |
| 35 | L | E | 0.0000 | |
| 36 | I | E | 0.0000 | |
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| 39 | P | E | -1.0531 | |
| 40 | K | E | -2.0953 | |
| 41 | G | E | -1.9897 | |
| 42 | N | E | -1.4206 | |
| 43 | V | E | 0.0000 | |
| 44 | V | E | 0.0000 | |
| 45 | I | E | 0.0000 | |
| 46 | D | E | 0.0000 | |
| 47 | G | E | 0.0000 | |
| 48 | G | E | 0.0000 | |
| 49 | N | E | 0.0000 | |
| 50 | A | E | 0.0000 | |
| 51 | V | E | -0.6069 | |
| 52 | E | E | -1.2464 | |
| 53 | C | E | 0.0000 | |
| 54 | A | E | -1.1756 | |
| 55 | T | E | -1.4384 | |
| 56 | D | E | -2.5697 | |
| 57 | P | E | -2.1200 | |
| 58 | E | E | -2.7392 | |
| 59 | G | E | -2.1641 | |
| 60 | H | E | -1.9220 | |
| 61 | W | E | 0.0000 | |
| 62 | G | E | -1.4507 | |
| 63 | G | E | -0.7668 | |
| 64 | I | E | 0.0098 | |
| 65 | T | E | 0.0000 | |
| 66 | T | E | 0.0498 | |
| 67 | V | E | 0.4934 | |
| 68 | Y | E | -0.0626 | |
| 69 | W | E | -0.3944 | |
| 70 | P | E | 0.0000 | |
| 71 | D | E | -1.4950 | |
| 72 | M | E | 0.0000 | |
| 73 | T | E | -1.0573 | |
| 74 | P | E | -1.1895 | |
| 75 | E | E | -2.3673 | |
| 76 | Q | E | -1.4827 | |
| 77 | G | E | 0.0000 | |
| 78 | V | E | 0.0000 | |
| 79 | E | E | -1.5082 | |
| 80 | A | E | -1.7211 | |
| 81 | Q | E | -1.7991 | |
| 82 | L | E | 0.0000 | |
| 83 | Q | E | -2.5945 | |
| 84 | K | E | -2.5909 | |
| 85 | L | E | -1.2022 | |
| 86 | G | E | -1.3900 | |
| 87 | I | E | -1.2338 | |
| 88 | A | E | -1.7027 | |
| 89 | K | E | -3.1516 | |
| 90 | D | E | -3.1596 | |
| 91 | S | E | -2.3047 | |
| 92 | V | E | 0.0000 | |
| 93 | R | E | -2.8388 | |
| 94 | Y | E | 0.0000 | |
| 95 | V | E | 0.0000 | |
| 96 | L | E | 0.0000 | |
| 97 | Q | E | 0.0000 | |
| 98 | S | E | 0.0000 | |
| 99 | H | E | 0.0000 | |
| 100 | L | E | 0.0000 | |
| 101 | H | E | 0.0000 | |
| 102 | L | E | 0.0000 | |
| 103 | D | E | 0.0000 | |
| 104 | H | E | 0.0000 | |
| 105 | T | E | 0.0000 | |
| 106 | G | E | 0.0000 | |
| 107 | A | E | 0.0000 | |
| 108 | I | E | 0.0000 | |
| 109 | G | E | -0.9719 | |
| 110 | R | E | -1.0944 | |
| 111 | F | E | 0.0000 | |
| 112 | P | E | -2.2956 | |
| 113 | K | E | -3.1930 | |
| 114 | A | E | 0.0000 | |
| 115 | T | E | -1.2882 | |
| 116 | H | E | 0.0000 | |
| 117 | I | E | 0.0000 | |
| 118 | V | E | 0.0000 | |
| 119 | Q | E | 0.0000 | |
| 120 | R | E | 0.0000 | |
| 121 | N | E | -0.5861 | |
| 122 | E | E | 0.0000 | |
| 123 | Y | E | 0.0000 | |
| 124 | E | E | -0.5320 | |
| 125 | Y | E | 0.0000 | |
| 126 | A | E | 0.0000 | |
| 127 | F | E | 0.0000 | |
| 128 | T | E | 0.0000 | |
| 129 | P | E | 0.0047 | |
| 130 | D | E | 0.0000 | |
| 131 | W | E | 0.1945 | |
| 132 | F | E | 0.2042 | |
| 133 | A | E | 0.0000 | |
| 134 | A | E | 0.0276 | |
| 135 | G | E | -0.1901 | |
| 136 | G | E | -0.2069 | |
| 137 | Y | E | 0.0000 | |
| 138 | I | E | 0.0000 | |
| 139 | R | E | -1.7335 | |
| 140 | K | E | -2.2296 | |
| 141 | D | E | 0.0000 | |
| 142 | F | E | 0.0000 | |
| 143 | D | E | -1.5876 | |
| 144 | K | E | -1.3697 | |
| 145 | P | E | -0.9471 | |
| 146 | G | E | -0.9886 | |
| 147 | L | E | -1.1879 | |
| 148 | K | E | -1.7145 | |
| 149 | W | E | -0.5030 | |
| 150 | Q | E | -0.2997 | |
| 151 | F | E | -0.0501 | |
| 152 | L | E | 0.0000 | |
| 153 | D | E | -0.6592 | |
| 154 | A | E | 0.0000 | |
| 155 | D | E | 0.0000 | |
| 156 | T | E | -0.4901 | |
| 157 | H | E | -0.8258 | |
| 158 | G | E | -0.5112 | |
| 159 | G | E | 0.2814 | |
| 160 | L | E | 0.7910 | |
| 161 | V | E | 1.5864 | |
| 162 | T | E | 0.0000 | |
| 163 | L | E | 0.3847 | |
| 164 | C | E | 0.0000 | |
| 165 | P | E | 0.0000 | |
| 166 | A | E | -0.9712 | |
| 167 | S | E | 0.0000 | |
| 168 | P | E | -1.1634 | |
| 169 | E | E | -0.8990 | |
| 170 | I | E | 0.0000 | |
| 171 | R | E | -1.1494 | |
| 172 | M | E | 0.0000 | |
| 173 | F | E | 0.0000 | |
| 174 | Y | E | 0.0000 | |
| 175 | T | E | 0.0000 | |
| 176 | P | E | -0.3197 | |
| 177 | G | E | 0.0000 | |
| 178 | H | E | 0.0000 | |
| 179 | A | E | 0.0000 | |
| 180 | P | E | -0.2708 | |
| 181 | G | E | 0.0000 | |
| 182 | H | E | 0.0000 | |
| 183 | Q | E | 0.0000 | |
| 184 | S | E | 0.0000 | |
| 185 | F | E | 0.0000 | |
| 186 | L | E | 0.0000 | |
| 187 | V | E | 0.0000 | |
| 188 | S | E | -1.2546 | |
| 189 | L | E | 0.0000 | |
| 190 | P | E | -1.1298 | |
| 191 | S | E | -1.1130 | |
| 192 | A | E | -1.0267 | |
| 193 | E | E | -2.1189 | |
| 194 | K | E | -1.7197 | |
| 195 | Y | E | 0.0000 | |
| 196 | L | E | 0.0000 | |
| 197 | L | E | 0.0000 | |
| 198 | A | E | 0.0000 | |
| 199 | V | E | 0.0000 | |
| 200 | D | E | 0.0000 | |
| 201 | A | E | 0.0000 | |
| 202 | A | E | 0.0000 | |
| 203 | Y | E | 0.0000 | |
| 204 | T | E | 0.0000 | |
| 205 | V | E | -0.2101 | |
| 206 | D | E | -1.3300 | |
| 207 | H | E | 0.0000 | |
| 208 | W | E | -0.8385 | |
| 209 | E | E | -1.9539 | |
| 210 | E | E | -1.6933 | |
| 211 | K | E | -2.2752 | |
| 212 | A | E | -1.3272 | |
| 213 | L | E | 0.0000 | |
| 214 | P | E | 0.0000 | |
| 215 | G | E | -0.5772 | |
| 216 | F | E | 0.3195 | |
| 217 | L | E | 0.0000 | |
| 218 | A | E | 0.0000 | |
| 219 | S | E | -0.2942 | |
| 220 | T | E | 0.0000 | |
| 221 | V | E | -0.2219 | |
| 222 | D | E | -0.8772 | |
| 223 | T | E | 0.0000 | |
| 224 | V | E | 0.0000 | |
| 225 | R | E | -0.7759 | |
| 226 | S | E | 0.0000 | |
| 227 | V | E | 0.0000 | |
| 228 | Q | E | -0.8722 | |
| 229 | K | E | -0.6680 | |
| 230 | L | E | 0.0000 | |
| 231 | R | E | -1.2143 | |
| 232 | A | E | 0.0000 | |
| 233 | L | E | 0.0000 | |
| 234 | A | E | 0.0000 | |
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| 236 | H | E | -1.7053 | |
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| 238 | E | E | -2.8290 | |
| 239 | A | E | -1.9124 | |
| 240 | H | E | -1.2256 | |
| 241 | V | E | -0.2175 | |
| 242 | V | E | 0.0000 | |
| 243 | T | E | 0.0000 | |
| 244 | G | E | 0.0000 | |
| 245 | H | E | 0.0000 | |
| 246 | D | E | 0.0000 | |
| 247 | P | E | -1.1528 | |
| 248 | D | E | -1.7939 | |
| 249 | A | E | -0.7935 | |
| 250 | W | E | 0.0000 | |
| 251 | P | E | -1.0727 | |
| 252 | S | E | -0.9104 | |
| 253 | F | E | -0.6940 | |
| 254 | K | E | -1.5558 | |
| 255 | Q | E | -1.2670 | |
| 256 | A | E | -0.7694 | |
| 257 | P | E | -0.7182 | |
| 258 | A | E | -0.5215 | |
| 259 | Y | E | -0.5981 | |
| 260 | Y | E | -1.2310 | |
| 261 | D | E | -2.1336 | |
| 1 | I | F | -0.5819 | |
| 2 | R | F | -1.1525 | |
| 3 | L | F | 0.0000 | |
| 4 | Y | F | 0.0000 | |
| 5 | M | F | 0.0000 | |
| 6 | F | F | 0.0000 | |
| 7 | Q | F | -0.5800 | |
| 8 | S | F | 0.0000 | |
| 9 | G | F | 0.0000 | |
| 10 | T | F | -1.0362 | |
| 11 | L | F | 0.0000 | |
| 12 | K | F | -1.8385 | |
| 13 | C | F | 0.0000 | |
| 14 | K | F | -2.1677 | |
| 15 | T | F | -1.9290 | |
| 16 | N | F | -1.8914 | |
| 17 | N | F | -1.1281 | |
| 18 | I | F | 0.0000 | |
| 19 | K | F | -1.3061 | |
| 20 | M | F | -0.8697 | |
| 21 | N | F | -1.8693 | |
| 22 | A | F | -1.8333 | |
| 23 | D | F | -2.4860 | |
| 24 | P | F | -2.0907 | |
| 25 | A | F | -1.1650 | |
| 26 | P | F | -1.4997 | |
| 27 | Y | F | -1.4396 | |
| 28 | E | F | -2.1419 | |
| 29 | I | F | 0.0000 | |
| 30 | P | F | 0.0000 | |
| 31 | V | F | 0.0000 | |
| 32 | P | F | 0.0000 | |
| 33 | W | F | 0.0000 | |
| 34 | Y | F | 0.0000 | |
| 35 | L | F | 0.0000 | |
| 36 | I | F | 0.0000 | |
| 37 | T | F | -0.7581 | |
| 38 | H | F | -0.9664 | |
| 39 | P | F | -1.0564 | |
| 40 | K | F | -2.0514 | |
| 41 | G | F | -1.8889 | |
| 42 | N | F | -1.3272 | |
| 43 | V | F | 0.0000 | |
| 44 | V | F | 0.0000 | |
| 45 | I | F | 0.0000 | |
| 46 | D | F | 0.0000 | |
| 47 | G | F | 0.0000 | |
| 48 | G | F | 0.0000 | |
| 49 | N | F | 0.0000 | |
| 50 | A | F | 0.0000 | |
| 51 | V | F | -0.5965 | |
| 52 | E | F | -1.2335 | |
| 53 | C | F | 0.0000 | |
| 54 | A | F | -1.1889 | |
| 55 | T | F | -1.4331 | |
| 56 | D | F | -2.5443 | |
| 57 | P | F | -2.1268 | |
| 58 | E | F | -2.7378 | |
| 59 | G | F | -2.1596 | |
| 60 | H | F | -1.9146 | |
| 61 | W | F | 0.0000 | |
| 62 | G | F | -1.4501 | |
| 63 | G | F | -0.8169 | |
| 64 | I | F | 0.0026 | |
| 65 | T | F | 0.0000 | |
| 66 | T | F | 0.0580 | |
| 67 | V | F | 0.4959 | |
| 68 | Y | F | -0.0726 | |
| 69 | W | F | -0.3676 | |
| 70 | P | F | 0.0000 | |
| 71 | D | F | -1.5835 | |
| 72 | M | F | 0.0000 | |
| 73 | T | F | -1.0879 | |
| 74 | P | F | -1.2140 | |
| 75 | E | F | -2.4195 | |
| 76 | Q | F | -1.5199 | |
| 77 | G | F | 0.0000 | |
| 78 | V | F | 0.0000 | |
| 79 | E | F | -1.5282 | |
| 80 | A | F | -1.7492 | |
| 81 | Q | F | -1.8229 | |
| 82 | L | F | 0.0000 | |
| 83 | Q | F | -2.5942 | |
| 84 | K | F | -2.6002 | |
| 85 | L | F | -1.2030 | |
| 86 | G | F | -1.3786 | |
| 87 | I | F | -1.2212 | |
| 88 | A | F | -1.6732 | |
| 89 | K | F | -3.0467 | |
| 90 | D | F | -3.0803 | |
| 91 | S | F | -2.2060 | |
| 92 | V | F | 0.0000 | |
| 93 | R | F | -2.5437 | |
| 94 | Y | F | 0.0000 | |
| 95 | V | F | 0.0000 | |
| 96 | L | F | 0.0000 | |
| 97 | Q | F | 0.0000 | |
| 98 | S | F | 0.0000 | |
| 99 | H | F | 0.0000 | |
| 100 | L | F | 0.0000 | |
| 101 | H | F | 0.0000 | |
| 102 | L | F | 0.0000 | |
| 103 | D | F | 0.0000 | |
| 104 | H | F | 0.0000 | |
| 105 | T | F | 0.0000 | |
| 106 | G | F | 0.0000 | |
| 107 | A | F | 0.0000 | |
| 108 | I | F | 0.0000 | |
| 109 | G | F | -0.9736 | |
| 110 | R | F | -1.0838 | |
| 111 | F | F | 0.0000 | |
| 112 | P | F | -2.2405 | |
| 113 | K | F | -3.0975 | |
| 114 | A | F | 0.0000 | |
| 115 | T | F | -1.2140 | |
| 116 | H | F | 0.0000 | |
| 117 | I | F | 0.0000 | |
| 118 | V | F | 0.0000 | |
| 119 | Q | F | 0.0000 | |
| 120 | R | F | 0.0000 | |
| 121 | N | F | -0.6083 | |
| 122 | E | F | 0.0000 | |
| 123 | Y | F | 0.0000 | |
| 124 | E | F | -0.5325 | |
| 125 | Y | F | 0.0000 | |
| 126 | A | F | 0.0000 | |
| 127 | F | F | 0.0000 | |
| 128 | T | F | 0.0000 | |
| 129 | P | F | 0.0148 | |
| 130 | D | F | 0.0000 | |
| 131 | W | F | 0.2500 | |
| 132 | F | F | 0.1910 | |
| 133 | A | F | 0.0000 | |
| 134 | A | F | 0.0409 | |
| 135 | G | F | -0.1922 | |
| 136 | G | F | -0.2103 | |
| 137 | Y | F | 0.0000 | |
| 138 | I | F | 0.0000 | |
| 139 | R | F | -1.6996 | |
| 140 | K | F | -2.2469 | |
| 141 | D | F | 0.0000 | |
| 142 | F | F | 0.0000 | |
| 143 | D | F | -1.5852 | |
| 144 | K | F | -1.3863 | |
| 145 | P | F | -0.9530 | |
| 146 | G | F | -0.9880 | |
| 147 | L | F | -1.1840 | |
| 148 | K | F | -1.7064 | |
| 149 | W | F | -0.5002 | |
| 150 | Q | F | -0.3110 | |
| 151 | F | F | -0.0670 | |
| 152 | L | F | 0.0000 | |
| 153 | D | F | -0.7646 | |
| 154 | A | F | 0.0000 | |
| 155 | D | F | -0.4412 | |
| 156 | T | F | -0.5572 | |
| 157 | H | F | -0.7911 | |
| 158 | G | F | -0.4826 | |
| 159 | G | F | 0.2793 | |
| 160 | L | F | 0.7837 | |
| 161 | V | F | 1.6920 | |
| 162 | T | F | 0.0000 | |
| 163 | L | F | 0.5622 | |
| 164 | C | F | 0.0000 | |
| 165 | P | F | 0.0000 | |
| 166 | A | F | -0.8180 | |
| 167 | S | F | 0.0000 | |
| 168 | P | F | -0.6617 | |
| 169 | E | F | -0.6758 | |
| 170 | I | F | 0.0000 | |
| 171 | R | F | -0.5876 | |
| 172 | M | F | 0.0000 | |
| 173 | F | F | 0.0000 | |
| 174 | Y | F | 0.0000 | |
| 175 | T | F | 0.0000 | |
| 176 | P | F | -0.3257 | |
| 177 | G | F | 0.0000 | |
| 178 | H | F | 0.0000 | |
| 179 | A | F | 0.0000 | |
| 180 | P | F | -0.2757 | |
| 181 | G | F | 0.0000 | |
| 182 | H | F | 0.0000 | |
| 183 | Q | F | 0.0000 | |
| 184 | S | F | 0.0000 | |
| 185 | F | F | 0.0000 | |
| 186 | L | F | 0.0000 | |
| 187 | V | F | 0.0000 | |
| 188 | S | F | -1.1195 | |
| 189 | L | F | 0.0000 | |
| 190 | P | F | -1.1170 | |
| 191 | S | F | -1.1022 | |
| 192 | A | F | -1.0018 | |
| 193 | E | F | -2.0723 | |
| 194 | K | F | -1.7278 | |
| 195 | Y | F | 0.0000 | |
| 196 | L | F | 0.0000 | |
| 197 | L | F | 0.0000 | |
| 198 | A | F | 0.0000 | |
| 199 | V | F | 0.0000 | |
| 200 | D | F | 0.0000 | |
| 201 | A | F | 0.0000 | |
| 202 | A | F | 0.0000 | |
| 203 | Y | F | 0.0000 | |
| 204 | T | F | 0.0000 | |
| 205 | V | F | -0.2195 | |
| 206 | D | F | -1.3070 | |
| 207 | H | F | 0.0000 | |
| 208 | W | F | -0.9768 | |
| 209 | E | F | -2.2603 | |
| 210 | E | F | -1.8410 | |
| 211 | K | F | -2.3287 | |
| 212 | A | F | -1.2837 | |
| 213 | L | F | -0.4903 | |
| 214 | P | F | 0.0000 | |
| 215 | G | F | -0.5692 | |
| 216 | F | F | 0.2879 | |
| 217 | L | F | 0.0000 | |
| 218 | A | F | 0.0000 | |
| 219 | S | F | -0.3026 | |
| 220 | T | F | 0.0000 | |
| 221 | V | F | -0.2261 | |
| 222 | D | F | -0.8779 | |
| 223 | T | F | 0.0000 | |
| 224 | V | F | 0.0000 | |
| 225 | R | F | -0.7915 | |
| 226 | S | F | 0.0000 | |
| 227 | V | F | 0.0000 | |
| 228 | Q | F | -0.9775 | |
| 229 | K | F | -0.7221 | |
| 230 | L | F | 0.0000 | |
| 231 | R | F | -1.3344 | |
| 232 | A | F | -1.0482 | |
| 233 | L | F | 0.0000 | |
| 234 | A | F | 0.0000 | |
| 235 | E | F | -2.0469 | |
| 236 | H | F | -1.5563 | |
| 237 | E | F | -2.0622 | |
| 238 | E | F | -2.7298 | |
| 239 | A | F | -1.8689 | |
| 240 | H | F | -1.1928 | |
| 241 | V | F | -0.2042 | |
| 242 | V | F | 0.0000 | |
| 243 | T | F | 0.0000 | |
| 244 | G | F | 0.0000 | |
| 245 | H | F | 0.0000 | |
| 246 | D | F | 0.0000 | |
| 247 | P | F | -1.1375 | |
| 248 | D | F | -1.7591 | |
| 249 | A | F | -0.7238 | |
| 250 | W | F | -0.7783 | |
| 251 | P | F | -1.0616 | |
| 252 | S | F | -0.8798 | |
| 253 | F | F | -0.6740 | |
| 254 | K | F | -1.6656 | |
| 255 | Q | F | -1.7869 | |
| 256 | A | F | 0.0000 | |
| 257 | P | F | -0.8745 | |
| 258 | A | F | -0.6937 | |
| 259 | Y | F | -0.7350 | |
| 260 | Y | F | -1.2691 | |
| 261 | D | F | -2.1361 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.3606 | 1.4016 | View | CSV | PDB |
| 4.5 | -0.418 | 1.3948 | View | CSV | PDB |
| 5.0 | -0.4853 | 1.3878 | View | CSV | PDB |
| 5.5 | -0.5509 | 1.3874 | View | CSV | PDB |
| 6.0 | -0.6019 | 1.3874 | View | CSV | PDB |
| 6.5 | -0.6278 | 1.3874 | View | CSV | PDB |
| 7.0 | -0.6284 | 1.4794 | View | CSV | PDB |
| 7.5 | -0.6131 | 1.5968 | View | CSV | PDB |
| 8.0 | -0.5892 | 1.7197 | View | CSV | PDB |
| 8.5 | -0.5581 | 1.8441 | View | CSV | PDB |
| 9.0 | -0.5183 | 1.968 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine