| Chain sequence(s) |
G: KDIQMTQTTSSLSASLGDRVTVSCRASQDIRNYLNWYQQKPDGTVKFLIYYTSRLQPGVPSRFSGSGSGTDYSLTINNLEQEDIGTYFCQQGNTPPWTFGGGTKLEIKREVQLQQSGPELVKPGASVKISCKDSGYAFNSSWMNWVKQRPGQGLEWIGRIYPGDGDSNYNGKFEGKAILTADKSSSTAYMQLSSLTSVDSAVYFCARSGLLRYAMDYWGQGTSVTVSS
F: KDIQMTQTTSSLSASLGDRVTVSCRASQDIRNYLNWYQQKPDGTVKFLIYYTSRLQPGVPSRFSGSGSGTDYSLTINNLEQEDIGTYFCQQGNTPPWTFGGGTKLEIKRVQLQQSGPELVKPGASVKISCKDSGYAFNSSWMNWVKQRPGQGLEWIGRIYPGDGDSNYNGKFEGKAILTADKSSSTAYMQLSSLTSVDSAVYFCARSGLLRYAMDYWGQGTSVTVSS I: KDIQMTQTTSSLSASLGDRVTVSCRASQDIRNYLNWYQQKPDGTVKFLIYYTSRLQPGVPSRFSGSGSGTDYSLTINNLEQEDIGTYFCQQGNTPPWTFGGGTKLEIKRVQLQQSGPELVKPGASVKISCKDSGYAFNSSWMNWVKQRPGQGLEWIGRIYPGDGDSNYNGKFEGKAILTADKSSSTAYMQLSSLTSVDSAVYFCARSGLLRYAMDYWGQGTSVTVSS H: KDIQMTQTTSSLSASLGDRVTVSCRASQDIRNYLNWYQQKPDGTVKFLIYYTSRLQPGVPSRFSGSGSGTDYSLTINNLEQEDIGTYFCQQGNTPPWTFGGGTKLEIKREVQLQQSGPELVKPGASVKISCKDSGYAFNSSWMNWVKQRPGQGLEWIGRIYPGDGDSNYNGKFEGKAILTADKSSSTAYMQLSSLTSVDSAVYFCARSGLLRYAMDYWGQGTSVTVSS K: RDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG J: RDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG M: RDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG L: DKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG input PDB |
| Selected Chain(s) | G,F,I,H,K,J,M,L |
| 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:46:22)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d87f14e063af862/tmp/folded.pdb (00:46:22)
[INFO] Main: Simulation completed successfully. (01:11:15)
|
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 |
|---|---|---|---|---|
| 0 | K | F | -2.6238 | |
| 1 | D | F | -2.6720 | |
| 2 | I | F | 0.0000 | |
| 3 | Q | F | -2.1104 | |
| 4 | M | F | -1.0890 | |
| 5 | T | F | -0.6458 | |
| 6 | Q | F | 0.0000 | |
| 7 | T | F | -0.3376 | |
| 8 | T | F | -0.4292 | |
| 9 | S | F | -0.7488 | |
| 10 | S | F | -0.9718 | |
| 11 | L | F | -0.7817 | |
| 12 | S | F | -1.4806 | |
| 13 | A | F | -1.0481 | |
| 14 | S | F | -1.3153 | |
| 15 | L | F | -0.4654 | |
| 16 | G | F | -0.7278 | |
| 17 | D | F | -0.7373 | |
| 18 | R | F | 0.0000 | |
| 19 | V | F | 0.0000 | |
| 20 | T | F | -0.0753 | |
| 21 | V | F | 0.0000 | |
| 22 | S | F | -0.2143 | |
| 23 | C | F | 0.0000 | |
| 24 | R | F | -1.0046 | |
| 25 | A | F | 0.0000 | |
| 26 | S | F | -1.7195 | |
| 27 | Q | F | -2.3604 | |
| 28 | D | F | -2.5148 | |
| 29 | I | F | 0.0000 | |
| 30 | R | F | -1.7326 | |
| 31 | N | F | -0.9633 | |
| 32 | Y | F | 0.0000 | |
| 33 | L | F | 0.0000 | |
| 34 | N | F | 0.0000 | |
| 35 | W | F | 0.0000 | |
| 36 | Y | F | 0.0000 | |
| 37 | Q | F | 0.0000 | |
| 38 | Q | F | -1.2904 | |
| 39 | K | F | -2.0876 | |
| 40 | P | F | -2.0499 | |
| 41 | D | F | -2.4082 | |
| 42 | G | F | -1.6405 | |
| 43 | T | F | -1.4027 | |
| 44 | V | F | 0.0000 | |
| 45 | K | F | -1.0087 | |
| 46 | F | F | 0.0000 | |
| 47 | L | F | 0.0000 | |
| 48 | I | F | 0.0000 | |
| 49 | Y | F | 0.0000 | |
| 50 | Y | F | 0.0000 | |
| 51 | T | F | 0.0000 | |
| 52 | S | F | -0.1438 | |
| 53 | R | F | 0.0000 | |
| 54 | L | F | 0.0615 | |
| 55 | Q | F | -0.4130 | |
| 56 | P | F | -0.5353 | |
| 57 | G | F | -0.5272 | |
| 58 | V | F | -0.2916 | |
| 59 | P | F | -0.3380 | |
| 60 | S | F | -0.4415 | |
| 61 | R | F | -0.8001 | |
| 62 | F | F | 0.0000 | |
| 63 | S | F | -0.1944 | |
| 64 | G | F | 0.0000 | |
| 65 | S | F | -0.1106 | |
| 66 | G | F | 0.0000 | |
| 67 | S | F | -0.6521 | |
| 68 | G | F | -1.3527 | |
| 69 | T | F | -1.2583 | |
| 70 | D | F | 0.0000 | |
| 71 | Y | F | 0.0000 | |
| 72 | S | F | 0.0000 | |
| 73 | L | F | 0.0000 | |
| 74 | T | F | -0.2519 | |
| 75 | I | F | 0.0000 | |
| 76 | N | F | -1.0609 | |
| 77 | N | F | -1.2065 | |
| 78 | L | F | 0.0000 | |
| 79 | E | F | -1.8106 | |
| 80 | Q | F | -2.3088 | |
| 81 | E | F | -2.6135 | |
| 82 | D | F | 0.0000 | |
| 83 | I | F | -1.3832 | |
| 84 | G | F | 0.0000 | |
| 85 | T | F | -1.1628 | |
| 86 | Y | F | 0.0000 | |
| 87 | F | F | 0.0000 | |
| 88 | C | F | 0.0000 | |
| 89 | Q | F | 0.0000 | |
| 90 | Q | F | 0.0000 | |
| 91 | G | F | 0.0000 | |
| 92 | N | F | -0.8701 | |
| 93 | T | F | -0.7880 | |
| 94 | P | F | -0.8548 | |
| 95 | P | F | -0.9170 | |
| 96 | W | F | 0.0000 | |
| 97 | T | F | -0.7554 | |
| 98 | F | F | 0.0000 | |
| 99 | G | F | 0.0000 | |
| 100 | G | F | -1.1528 | |
| 101 | G | F | 0.0000 | |
| 102 | T | F | 0.0000 | |
| 103 | K | F | -1.8927 | |
| 104 | L | F | 0.0000 | |
| 105 | E | F | -2.4877 | |
| 106 | I | F | -1.9513 | |
| 107 | K | F | -2.7846 | |
| 108 | R | F | -2.7574 | |
| 1002 | V | F | 1.2202 | |
| 1003 | Q | F | 0.2613 | |
| 1004 | L | F | 0.0000 | |
| 1005 | Q | F | -1.0091 | |
| 1006 | Q | F | 0.0000 | |
| 1007 | S | F | -1.0844 | |
| 1008 | G | F | -0.6915 | |
| 1009 | P | F | -0.4940 | |
| 1010 | E | F | -0.4813 | |
| 1011 | L | F | 0.6925 | |
| 1012 | V | F | -0.3335 | |
| 1013 | K | F | -1.6052 | |
| 1014 | P | F | -0.9099 | |
| 1015 | G | F | -1.1018 | |
| 1016 | A | F | -0.6873 | |
| 1017 | S | F | -1.0258 | |
| 1018 | V | F | 0.0000 | |
| 1019 | K | F | -1.5801 | |
| 1020 | I | F | 0.0000 | |
| 1021 | S | F | -0.9013 | |
| 1022 | C | F | 0.0000 | |
| 1023 | K | F | -1.7590 | |
| 1024 | D | F | 0.0000 | |
| 1025 | S | F | -0.3739 | |
| 1026 | G | F | 0.2646 | |
| 1027 | Y | F | 0.9995 | |
| 1028 | A | F | 0.2871 | |
| 1029 | F | F | 0.0000 | |
| 1030 | N | F | -1.5038 | |
| 1031 | S | F | -0.7837 | |
| 1032 | S | F | 0.0000 | |
| 1033 | W | F | 0.0000 | |
| 1034 | M | F | 0.0000 | |
| 1035 | N | F | 0.0000 | |
| 1036 | W | F | 0.0000 | |
| 1037 | V | F | 0.0000 | |
| 1038 | K | F | -0.4863 | |
| 1039 | Q | F | -0.8154 | |
| 1040 | R | F | -0.9312 | |
| 1041 | P | F | -1.1328 | |
| 1042 | G | F | -1.4534 | |
| 1043 | Q | F | -1.9083 | |
| 1044 | G | F | -1.2719 | |
| 1045 | L | F | 0.0000 | |
| 1046 | E | F | -0.8455 | |
| 1047 | W | F | 0.0000 | |
| 1048 | I | F | 0.0000 | |
| 1049 | G | F | 0.0000 | |
| 1050 | R | F | 0.0000 | |
| 1051 | I | F | 0.0000 | |
| 1052 | Y | F | 0.0000 | |
| 1052A | P | F | 0.0000 | |
| 1053 | G | F | -2.1939 | |
| 1054 | D | F | -2.8116 | |
| 1055 | G | F | -2.4241 | |
| 1056 | D | F | -2.3652 | |
| 1057 | S | F | -1.1165 | |
| 1058 | N | F | -0.8864 | |
| 1059 | Y | F | -0.4963 | |
| 1060 | N | F | 0.0000 | |
| 1061 | G | F | -2.2814 | |
| 1062 | K | F | -2.5601 | |
| 1063 | F | F | 0.0000 | |
| 1064 | E | F | -2.5170 | |
| 1065 | G | F | -1.6611 | |
| 1066 | K | F | -1.1171 | |
| 1067 | A | F | 0.0000 | |
| 1068 | I | F | 0.6970 | |
| 1069 | L | F | 0.0000 | |
| 1070 | T | F | -0.0416 | |
| 1071 | A | F | -1.1845 | |
| 1072 | D | F | -1.8058 | |
| 1073 | K | F | -2.4610 | |
| 1074 | S | F | -1.3250 | |
| 1075 | S | F | -1.2597 | |
| 1076 | S | F | -1.3348 | |
| 1077 | T | F | 0.0000 | |
| 1078 | A | F | 0.0000 | |
| 1079 | Y | F | -0.3678 | |
| 1080 | M | F | 0.0000 | |
| 1081 | Q | F | -0.5278 | |
| 1082 | L | F | 0.0000 | |
| 1082A | S | F | -0.5937 | |
| 1082B | S | F | -0.8410 | |
| 1082C | L | F | 0.0000 | |
| 1083 | T | F | 0.0107 | |
| 1084 | S | F | 0.3143 | |
| 1085 | V | F | 1.5770 | |
| 1086 | D | F | 0.0000 | |
| 1087 | S | F | 0.5356 | |
| 1088 | A | F | 0.0000 | |
| 1089 | V | F | -0.0251 | |
| 1090 | Y | F | 0.0000 | |
| 1091 | F | F | 0.0000 | |
| 1092 | C | F | 0.0000 | |
| 1093 | A | F | 0.0000 | |
| 1094 | R | F | -0.0797 | |
| 1095 | S | F | 0.0000 | |
| 1096 | G | F | 0.0000 | |
| 1097 | L | F | 0.2132 | |
| 1098 | L | F | 0.0000 | |
| 1099 | R | F | -0.3443 | |
| 1100 | Y | F | 0.0000 | |
| 1100A | A | F | 0.0000 | |
| 1100B | M | F | 0.0000 | |
| 1101 | D | F | -0.2813 | |
| 1102 | Y | F | 0.2236 | |
| 1103 | W | F | 0.0000 | |
| 1104 | G | F | 0.0000 | |
| 1105 | Q | F | -0.7831 | |
| 1106 | G | F | -0.5286 | |
| 1107 | T | F | 0.0000 | |
| 1108 | S | F | -0.2153 | |
| 1109 | V | F | 0.0000 | |
| 1110 | T | F | 0.2203 | |
| 1111 | V | F | 0.0000 | |
| 1112 | S | F | -0.4871 | |
| 1113 | S | F | -0.6835 | |
| 0 | K | G | -2.5842 | |
| 1 | D | G | -2.6019 | |
| 2 | I | G | 0.0000 | |
| 3 | Q | G | -2.0285 | |
| 4 | M | G | 0.0000 | |
| 5 | T | G | -0.6974 | |
| 6 | Q | G | 0.0000 | |
| 7 | T | G | -0.3526 | |
| 8 | T | G | -0.4866 | |
| 9 | S | G | -0.8475 | |
| 10 | S | G | -1.0021 | |
| 11 | L | G | -0.6116 | |
| 12 | S | G | -1.0655 | |
| 13 | A | G | -0.6394 | |
| 14 | S | G | -0.9056 | |
| 15 | L | G | -0.0647 | |
| 16 | G | G | -0.6507 | |
| 17 | D | G | -0.6965 | |
| 18 | R | G | 0.0000 | |
| 19 | V | G | 0.0000 | |
| 20 | T | G | -0.0813 | |
| 21 | V | G | 0.0000 | |
| 22 | S | G | -0.2117 | |
| 23 | C | G | 0.0000 | |
| 24 | R | G | -0.9508 | |
| 25 | A | G | 0.0000 | |
| 26 | S | G | -1.5298 | |
| 27 | Q | G | -2.1042 | |
| 28 | D | G | -2.2438 | |
| 29 | I | G | 0.0000 | |
| 30 | R | G | -2.4233 | |
| 31 | N | G | 0.0000 | |
| 32 | Y | G | 0.0000 | |
| 33 | L | G | 0.0000 | |
| 34 | N | G | 0.0000 | |
| 35 | W | G | 0.0000 | |
| 36 | Y | G | 0.0000 | |
| 37 | Q | G | 0.0000 | |
| 38 | Q | G | -1.3803 | |
| 39 | K | G | -2.1740 | |
| 40 | P | G | -2.0198 | |
| 41 | D | G | -2.4772 | |
| 42 | G | G | -1.7566 | |
| 43 | T | G | -1.5561 | |
| 44 | V | G | 0.0000 | |
| 45 | K | G | -1.0080 | |
| 46 | F | G | 0.0000 | |
| 47 | L | G | 0.0000 | |
| 48 | I | G | 0.0000 | |
| 49 | Y | G | 0.0000 | |
| 50 | Y | G | 0.0000 | |
| 51 | T | G | 0.0000 | |
| 52 | S | G | -0.0402 | |
| 53 | R | G | 0.0000 | |
| 54 | L | G | 0.0126 | |
| 55 | Q | G | -0.4367 | |
| 56 | P | G | -0.5711 | |
| 57 | G | G | -0.5642 | |
| 58 | V | G | -0.4471 | |
| 59 | P | G | -0.5970 | |
| 60 | S | G | -0.7313 | |
| 61 | R | G | -1.3604 | |
| 62 | F | G | 0.0000 | |
| 63 | S | G | -0.3189 | |
| 64 | G | G | 0.0000 | |
| 65 | S | G | 0.0000 | |
| 66 | G | G | 0.0000 | |
| 67 | S | G | -0.7531 | |
| 68 | G | G | -1.3591 | |
| 69 | T | G | -1.1926 | |
| 70 | D | G | 0.0000 | |
| 71 | Y | G | 0.0000 | |
| 72 | S | G | 0.0000 | |
| 73 | L | G | 0.0000 | |
| 74 | T | G | 0.0000 | |
| 75 | I | G | 0.0000 | |
| 76 | N | G | -1.2948 | |
| 77 | N | G | -1.1980 | |
| 78 | L | G | 0.0000 | |
| 79 | E | G | -1.9938 | |
| 80 | Q | G | -2.2857 | |
| 81 | E | G | -2.7447 | |
| 82 | D | G | 0.0000 | |
| 83 | I | G | -1.3205 | |
| 84 | G | G | 0.0000 | |
| 85 | T | G | -1.2265 | |
| 86 | Y | G | 0.0000 | |
| 87 | F | G | 0.0000 | |
| 88 | C | G | 0.0000 | |
| 89 | Q | G | 0.0000 | |
| 90 | Q | G | 0.0000 | |
| 91 | G | G | 0.0000 | |
| 92 | N | G | -1.0114 | |
| 93 | T | G | -0.6038 | |
| 94 | P | G | -0.8684 | |
| 95 | P | G | -0.9463 | |
| 96 | W | G | 0.0000 | |
| 97 | T | G | 0.0000 | |
| 98 | F | G | 0.0000 | |
| 99 | G | G | 0.0000 | |
| 100 | G | G | -1.2604 | |
| 101 | G | G | 0.0000 | |
| 102 | T | G | 0.0000 | |
| 103 | K | G | -2.0580 | |
| 104 | L | G | 0.0000 | |
| 105 | E | G | -1.6105 | |
| 106 | I | G | -1.2691 | |
| 107 | K | G | -2.4361 | |
| 108 | R | G | -2.6567 | |
| 1001 | E | G | -1.5301 | |
| 1002 | V | G | -0.4401 | |
| 1003 | Q | G | -0.5376 | |
| 1004 | L | G | 0.0000 | |
| 1005 | Q | G | -1.3187 | |
| 1006 | Q | G | -1.2789 | |
| 1007 | S | G | -1.2151 | |
| 1008 | G | G | -0.7437 | |
| 1009 | P | G | -0.5125 | |
| 1010 | E | G | -0.5001 | |
| 1011 | L | G | 0.6916 | |
| 1012 | V | G | -0.3188 | |
| 1013 | K | G | -1.5986 | |
| 1014 | P | G | -0.9068 | |
| 1015 | G | G | -1.1143 | |
| 1016 | A | G | -0.6844 | |
| 1017 | S | G | -1.0240 | |
| 1018 | V | G | 0.0000 | |
| 1019 | K | G | -1.6821 | |
| 1020 | I | G | 0.0000 | |
| 1021 | S | G | -0.9631 | |
| 1022 | C | G | 0.0000 | |
| 1023 | K | G | -1.9152 | |
| 1024 | D | G | 0.0000 | |
| 1025 | S | G | -0.6387 | |
| 1026 | G | G | 0.2005 | |
| 1027 | Y | G | 1.0073 | |
| 1028 | A | G | 0.2795 | |
| 1029 | F | G | 0.0000 | |
| 1030 | N | G | -1.6596 | |
| 1031 | S | G | -0.8624 | |
| 1032 | S | G | 0.0000 | |
| 1033 | W | G | 0.0000 | |
| 1034 | M | G | 0.0000 | |
| 1035 | N | G | 0.0000 | |
| 1036 | W | G | 0.0000 | |
| 1037 | V | G | 0.0000 | |
| 1038 | K | G | 0.0000 | |
| 1039 | Q | G | -0.9634 | |
| 1040 | R | G | -1.2317 | |
| 1041 | P | G | -1.2933 | |
| 1042 | G | G | -1.5373 | |
| 1043 | Q | G | -1.9828 | |
| 1044 | G | G | -1.3249 | |
| 1045 | L | G | 0.0000 | |
| 1046 | E | G | -0.8412 | |
| 1047 | W | G | 0.0000 | |
| 1048 | I | G | 0.0000 | |
| 1049 | G | G | 0.0000 | |
| 1050 | R | G | 0.0000 | |
| 1051 | I | G | 0.0000 | |
| 1052 | Y | G | 0.0000 | |
| 1052A | P | G | 0.0000 | |
| 1053 | G | G | -2.2425 | |
| 1054 | D | G | -2.8000 | |
| 1055 | G | G | -2.3355 | |
| 1056 | D | G | -2.1227 | |
| 1057 | S | G | -1.0490 | |
| 1058 | N | G | -0.9302 | |
| 1059 | Y | G | -0.6135 | |
| 1060 | N | G | 0.0000 | |
| 1061 | G | G | -2.3876 | |
| 1062 | K | G | -2.5731 | |
| 1063 | F | G | 0.0000 | |
| 1064 | E | G | -2.5646 | |
| 1065 | G | G | -1.6727 | |
| 1066 | K | G | -1.1001 | |
| 1067 | A | G | 0.0000 | |
| 1068 | I | G | 0.5890 | |
| 1069 | L | G | 0.0000 | |
| 1070 | T | G | -0.0692 | |
| 1071 | A | G | -1.0533 | |
| 1072 | D | G | -1.8860 | |
| 1073 | K | G | -2.7106 | |
| 1074 | S | G | -1.4354 | |
| 1075 | S | G | -1.2943 | |
| 1076 | S | G | -1.3960 | |
| 1077 | T | G | 0.0000 | |
| 1078 | A | G | 0.0000 | |
| 1079 | Y | G | -0.4252 | |
| 1080 | M | G | 0.0000 | |
| 1081 | Q | G | -0.5887 | |
| 1082 | L | G | 0.0000 | |
| 1082A | S | G | -0.5993 | |
| 1082B | S | G | -0.8250 | |
| 1082C | L | G | 0.0000 | |
| 1083 | T | G | 0.0411 | |
| 1084 | S | G | 0.3088 | |
| 1085 | V | G | 1.5375 | |
| 1086 | D | G | 0.0000 | |
| 1087 | S | G | 0.4454 | |
| 1088 | A | G | -0.0799 | |
| 1089 | V | G | -0.1889 | |
| 1090 | Y | G | 0.0000 | |
| 1091 | F | G | 0.0000 | |
| 1092 | C | G | 0.0000 | |
| 1093 | A | G | 0.0000 | |
| 1094 | R | G | 0.0000 | |
| 1095 | S | G | 0.0000 | |
| 1096 | G | G | 0.0000 | |
| 1097 | L | G | 0.2636 | |
| 1098 | L | G | 0.0000 | |
| 1099 | R | G | -0.3618 | |
| 1100 | Y | G | 0.0000 | |
| 1100A | A | G | 0.0000 | |
| 1100B | M | G | 0.0000 | |
| 1101 | D | G | -0.0226 | |
| 1102 | Y | G | 0.4255 | |
| 1103 | W | G | 0.0000 | |
| 1104 | G | G | 0.0000 | |
| 1105 | Q | G | -1.4744 | |
| 1106 | G | G | -0.8085 | |
| 1107 | T | G | 0.0000 | |
| 1108 | S | G | -0.3378 | |
| 1109 | V | G | 0.0000 | |
| 1110 | T | G | 0.1970 | |
| 1111 | V | G | 0.0000 | |
| 1112 | S | G | -0.5360 | |
| 1113 | S | G | -0.6750 | |
| 0 | K | H | -2.2503 | |
| 1 | D | H | -1.8974 | |
| 2 | I | H | -1.5575 | |
| 3 | Q | H | -1.8481 | |
| 4 | M | H | 0.0000 | |
| 5 | T | H | -0.6861 | |
| 6 | Q | H | 0.0000 | |
| 7 | T | H | -0.3506 | |
| 8 | T | H | -0.4310 | |
| 9 | S | H | -0.7501 | |
| 10 | S | H | -0.9223 | |
| 11 | L | H | -0.6872 | |
| 12 | S | H | -1.3410 | |
| 13 | A | H | -0.9719 | |
| 14 | S | H | -1.2192 | |
| 15 | L | H | -0.3518 | |
| 16 | G | H | -0.8740 | |
| 17 | D | H | -0.8712 | |
| 18 | R | H | -0.9448 | |
| 19 | V | H | 0.0000 | |
| 20 | T | H | -0.1248 | |
| 21 | V | H | 0.0000 | |
| 22 | S | H | -0.2162 | |
| 23 | C | H | 0.0000 | |
| 24 | R | H | -0.9290 | |
| 25 | A | H | 0.0000 | |
| 26 | S | H | -1.4094 | |
| 27 | Q | H | -2.0127 | |
| 28 | D | H | -1.9107 | |
| 29 | I | H | 0.0000 | |
| 30 | R | H | -2.3980 | |
| 31 | N | H | -1.2845 | |
| 32 | Y | H | 0.0000 | |
| 33 | L | H | 0.0000 | |
| 34 | N | H | 0.0000 | |
| 35 | W | H | 0.0000 | |
| 36 | Y | H | 0.0000 | |
| 37 | Q | H | 0.0000 | |
| 38 | Q | H | -1.1384 | |
| 39 | K | H | -1.7564 | |
| 40 | P | H | -1.8522 | |
| 41 | D | H | -2.3135 | |
| 42 | G | H | -1.5713 | |
| 43 | T | H | -1.3433 | |
| 44 | V | H | 0.0000 | |
| 45 | K | H | -0.9777 | |
| 46 | F | H | 0.0000 | |
| 47 | L | H | 0.0000 | |
| 48 | I | H | 0.0000 | |
| 49 | Y | H | 0.0000 | |
| 50 | Y | H | 0.0000 | |
| 51 | T | H | 0.0000 | |
| 52 | S | H | -0.0799 | |
| 53 | R | H | 0.0000 | |
| 54 | L | H | 0.0020 | |
| 55 | Q | H | -0.4317 | |
| 56 | P | H | -0.5917 | |
| 57 | G | H | -0.6294 | |
| 58 | V | H | 0.0000 | |
| 59 | P | H | -0.4503 | |
| 60 | S | H | -0.5129 | |
| 61 | R | H | -0.8969 | |
| 62 | F | H | 0.0000 | |
| 63 | S | H | -0.2209 | |
| 64 | G | H | 0.0000 | |
| 65 | S | H | -0.1099 | |
| 66 | G | H | 0.0000 | |
| 67 | S | H | -0.7843 | |
| 68 | G | H | -1.2662 | |
| 69 | T | H | -1.1240 | |
| 70 | D | H | 0.0000 | |
| 71 | Y | H | 0.0000 | |
| 72 | S | H | 0.0000 | |
| 73 | L | H | 0.0000 | |
| 74 | T | H | 0.0000 | |
| 75 | I | H | 0.0000 | |
| 76 | N | H | -1.1772 | |
| 77 | N | H | -1.3323 | |
| 78 | L | H | 0.0000 | |
| 79 | E | H | -1.8150 | |
| 80 | Q | H | -2.2639 | |
| 81 | E | H | -2.5549 | |
| 82 | D | H | 0.0000 | |
| 83 | I | H | -1.2154 | |
| 84 | G | H | 0.0000 | |
| 85 | T | H | -1.0400 | |
| 86 | Y | H | 0.0000 | |
| 87 | F | H | 0.0000 | |
| 88 | C | H | 0.0000 | |
| 89 | Q | H | 0.0000 | |
| 90 | Q | H | 0.0000 | |
| 91 | G | H | 0.0000 | |
| 92 | N | H | -1.1127 | |
| 93 | T | H | -0.8448 | |
| 94 | P | H | -0.7470 | |
| 95 | P | H | -0.8346 | |
| 96 | W | H | 0.0000 | |
| 97 | T | H | -0.5346 | |
| 98 | F | H | 0.0000 | |
| 99 | G | H | 0.0000 | |
| 100 | G | H | -1.1406 | |
| 101 | G | H | 0.0000 | |
| 102 | T | H | 0.0000 | |
| 103 | K | H | -1.7845 | |
| 104 | L | H | 0.0000 | |
| 105 | E | H | -2.1455 | |
| 106 | I | H | -1.6956 | |
| 107 | K | H | -2.6936 | |
| 108 | R | H | -2.7830 | |
| 1001 | E | H | -1.1978 | |
| 1002 | V | H | 0.3174 | |
| 1003 | Q | H | -0.3651 | |
| 1004 | L | H | 0.0000 | |
| 1005 | Q | H | -1.0596 | |
| 1006 | Q | H | 0.0000 | |
| 1007 | S | H | -1.1187 | |
| 1008 | G | H | -0.6733 | |
| 1009 | P | H | -0.4725 | |
| 1010 | E | H | -0.4537 | |
| 1011 | L | H | 0.7175 | |
| 1012 | V | H | -0.2929 | |
| 1013 | K | H | -1.5926 | |
| 1014 | P | H | -0.9107 | |
| 1015 | G | H | -1.0966 | |
| 1016 | A | H | -0.6529 | |
| 1017 | S | H | -0.9896 | |
| 1018 | V | H | 0.0000 | |
| 1019 | K | H | -1.7459 | |
| 1020 | I | H | 0.0000 | |
| 1021 | S | H | -0.9469 | |
| 1022 | C | H | 0.0000 | |
| 1023 | K | H | -2.0430 | |
| 1024 | D | H | 0.0000 | |
| 1025 | S | H | -0.6053 | |
| 1026 | G | H | 0.0788 | |
| 1027 | Y | H | 0.9869 | |
| 1028 | A | H | 0.2392 | |
| 1029 | F | H | 0.0000 | |
| 1030 | N | H | -1.7200 | |
| 1031 | S | H | -0.7279 | |
| 1032 | S | H | 0.0000 | |
| 1033 | W | H | 0.0000 | |
| 1034 | M | H | 0.0000 | |
| 1035 | N | H | 0.0000 | |
| 1036 | W | H | 0.0000 | |
| 1037 | V | H | 0.0000 | |
| 1038 | K | H | 0.0000 | |
| 1039 | Q | H | -0.5399 | |
| 1040 | R | H | -0.5942 | |
| 1041 | P | H | -0.9749 | |
| 1042 | G | H | -1.3276 | |
| 1043 | Q | H | -1.6207 | |
| 1044 | G | H | -1.0882 | |
| 1045 | L | H | 0.0000 | |
| 1046 | E | H | 0.0000 | |
| 1047 | W | H | 0.0000 | |
| 1048 | I | H | 0.0000 | |
| 1049 | G | H | 0.0000 | |
| 1050 | R | H | 0.0000 | |
| 1051 | I | H | 0.0000 | |
| 1052 | Y | H | 0.0000 | |
| 1052A | P | H | 0.0000 | |
| 1053 | G | H | -2.1616 | |
| 1054 | D | H | -2.7564 | |
| 1055 | G | H | -2.2518 | |
| 1056 | D | H | -1.9513 | |
| 1057 | S | H | -0.8934 | |
| 1058 | N | H | -0.6426 | |
| 1059 | Y | H | -0.5111 | |
| 1060 | N | H | 0.0000 | |
| 1061 | G | H | -2.2813 | |
| 1062 | K | H | -2.5505 | |
| 1063 | F | H | 0.0000 | |
| 1064 | E | H | -2.5337 | |
| 1065 | G | H | -1.6641 | |
| 1066 | K | H | -1.0791 | |
| 1067 | A | H | 0.0000 | |
| 1068 | I | H | 0.6223 | |
| 1069 | L | H | 0.0000 | |
| 1070 | T | H | -0.0535 | |
| 1071 | A | H | -1.1961 | |
| 1072 | D | H | -1.8333 | |
| 1073 | K | H | -2.5398 | |
| 1074 | S | H | -1.3739 | |
| 1075 | S | H | -1.3078 | |
| 1076 | S | H | -1.4168 | |
| 1077 | T | H | 0.0000 | |
| 1078 | A | H | 0.0000 | |
| 1079 | Y | H | -0.3637 | |
| 1080 | M | H | 0.0000 | |
| 1081 | Q | H | -0.5913 | |
| 1082 | L | H | 0.0000 | |
| 1082A | S | H | -0.5622 | |
| 1082B | S | H | -0.8003 | |
| 1082C | L | H | 0.0000 | |
| 1083 | T | H | 0.0262 | |
| 1084 | S | H | 0.2925 | |
| 1085 | V | H | 1.5940 | |
| 1086 | D | H | 0.0000 | |
| 1087 | S | H | 0.5339 | |
| 1088 | A | H | 0.0000 | |
| 1089 | V | H | 0.0190 | |
| 1090 | Y | H | 0.0000 | |
| 1091 | F | H | 0.0000 | |
| 1092 | C | H | 0.0000 | |
| 1093 | A | H | 0.0000 | |
| 1094 | R | H | -0.0534 | |
| 1095 | S | H | 0.0000 | |
| 1096 | G | H | 0.0000 | |
| 1097 | L | H | 0.3166 | |
| 1098 | L | H | 0.0000 | |
| 1099 | R | H | -0.1913 | |
| 1100 | Y | H | 0.0000 | |
| 1100A | A | H | 0.0000 | |
| 1100B | M | H | 0.0000 | |
| 1101 | D | H | -0.1432 | |
| 1102 | Y | H | 0.2851 | |
| 1103 | W | H | 0.0000 | |
| 1104 | G | H | 0.0000 | |
| 1105 | Q | H | -0.9393 | |
| 1106 | G | H | -0.5725 | |
| 1107 | T | H | 0.0000 | |
| 1108 | S | H | -0.2319 | |
| 1109 | V | H | 0.0000 | |
| 1110 | T | H | 0.2096 | |
| 1111 | V | H | 0.0000 | |
| 1112 | S | H | -0.5326 | |
| 1113 | S | H | -0.6743 | |
| 0 | K | I | -2.7602 | |
| 1 | D | I | -3.0756 | |
| 2 | I | I | 0.0000 | |
| 3 | Q | I | -2.2004 | |
| 4 | M | I | 0.0000 | |
| 5 | T | I | -0.6901 | |
| 6 | Q | I | 0.0000 | |
| 7 | T | I | -0.3534 | |
| 8 | T | I | -0.4740 | |
| 9 | S | I | -0.8258 | |
| 10 | S | I | -1.1003 | |
| 11 | L | I | -0.6830 | |
| 12 | S | I | -1.1054 | |
| 13 | A | I | -0.5996 | |
| 14 | S | I | -0.8457 | |
| 15 | L | I | -0.1711 | |
| 16 | G | I | -0.8958 | |
| 17 | D | I | -0.8665 | |
| 18 | R | I | -0.9938 | |
| 19 | V | I | 0.0000 | |
| 20 | T | I | -0.1300 | |
| 21 | V | I | 0.0000 | |
| 22 | S | I | -0.2162 | |
| 23 | C | I | 0.0000 | |
| 24 | R | I | -0.9291 | |
| 25 | A | I | 0.0000 | |
| 26 | S | I | -1.5983 | |
| 27 | Q | I | -2.0494 | |
| 28 | D | I | -1.8810 | |
| 29 | I | I | 0.0000 | |
| 30 | R | I | -2.3206 | |
| 31 | N | I | -1.1861 | |
| 32 | Y | I | -0.7136 | |
| 33 | L | I | 0.0000 | |
| 34 | N | I | 0.0000 | |
| 35 | W | I | 0.0000 | |
| 36 | Y | I | 0.0000 | |
| 37 | Q | I | 0.0000 | |
| 38 | Q | I | -1.4324 | |
| 39 | K | I | -2.2378 | |
| 40 | P | I | -2.1112 | |
| 41 | D | I | -2.4933 | |
| 42 | G | I | -1.7731 | |
| 43 | T | I | -1.5774 | |
| 44 | V | I | 0.0000 | |
| 45 | K | I | -1.0916 | |
| 46 | F | I | 0.0000 | |
| 47 | L | I | 0.0000 | |
| 48 | I | I | 0.0000 | |
| 49 | Y | I | 0.0000 | |
| 50 | Y | I | 0.0000 | |
| 51 | T | I | 0.0000 | |
| 52 | S | I | -0.0386 | |
| 53 | R | I | 0.0000 | |
| 54 | L | I | 0.1009 | |
| 55 | Q | I | -0.3573 | |
| 56 | P | I | -0.5152 | |
| 57 | G | I | -0.5195 | |
| 58 | V | I | -0.3157 | |
| 59 | P | I | -0.3353 | |
| 60 | S | I | -0.4352 | |
| 61 | R | I | -0.8985 | |
| 62 | F | I | 0.0000 | |
| 63 | S | I | -0.1528 | |
| 64 | G | I | 0.0000 | |
| 65 | S | I | 0.0000 | |
| 66 | G | I | 0.0000 | |
| 67 | S | I | -0.7432 | |
| 68 | G | I | -1.2449 | |
| 69 | T | I | -1.1137 | |
| 70 | D | I | 0.0000 | |
| 71 | Y | I | 0.0000 | |
| 72 | S | I | 0.0000 | |
| 73 | L | I | 0.0000 | |
| 74 | T | I | 0.0000 | |
| 75 | I | I | 0.0000 | |
| 76 | N | I | -1.2365 | |
| 77 | N | I | -1.4435 | |
| 78 | L | I | 0.0000 | |
| 79 | E | I | -2.2615 | |
| 80 | Q | I | -2.3995 | |
| 81 | E | I | -2.8007 | |
| 82 | D | I | 0.0000 | |
| 83 | I | I | -1.5160 | |
| 84 | G | I | 0.0000 | |
| 85 | T | I | -1.3112 | |
| 86 | Y | I | 0.0000 | |
| 87 | F | I | 0.0000 | |
| 88 | C | I | 0.0000 | |
| 89 | Q | I | 0.0000 | |
| 90 | Q | I | 0.0000 | |
| 91 | G | I | 0.0000 | |
| 92 | N | I | -0.8844 | |
| 93 | T | I | -0.8925 | |
| 94 | P | I | -0.9756 | |
| 95 | P | I | -1.0271 | |
| 96 | W | I | 0.0000 | |
| 97 | T | I | -0.8192 | |
| 98 | F | I | 0.0000 | |
| 99 | G | I | 0.0000 | |
| 100 | G | I | -1.1458 | |
| 101 | G | I | 0.0000 | |
| 102 | T | I | 0.0000 | |
| 103 | K | I | -2.1740 | |
| 104 | L | I | 0.0000 | |
| 105 | E | I | -2.0144 | |
| 106 | I | I | -0.9939 | |
| 107 | K | I | -1.8948 | |
| 108 | R | I | -2.3570 | |
| 1002 | V | I | 1.3822 | |
| 1003 | Q | I | 0.3158 | |
| 1004 | L | I | 0.0000 | |
| 1005 | Q | I | -1.0672 | |
| 1006 | Q | I | -1.0862 | |
| 1007 | S | I | -1.2277 | |
| 1008 | G | I | -0.7691 | |
| 1009 | P | I | -0.5169 | |
| 1010 | E | I | -0.5010 | |
| 1011 | L | I | 0.6876 | |
| 1012 | V | I | -0.3308 | |
| 1013 | K | I | -1.6015 | |
| 1014 | P | I | -0.9067 | |
| 1015 | G | I | -1.0886 | |
| 1016 | A | I | -0.6784 | |
| 1017 | S | I | -1.0317 | |
| 1018 | V | I | 0.0000 | |
| 1019 | K | I | -1.7104 | |
| 1020 | I | I | 0.0000 | |
| 1021 | S | I | -0.9429 | |
| 1022 | C | I | 0.0000 | |
| 1023 | K | I | -1.7724 | |
| 1024 | D | I | 0.0000 | |
| 1025 | S | I | -0.3543 | |
| 1026 | G | I | 0.2137 | |
| 1027 | Y | I | 0.9716 | |
| 1028 | A | I | 0.2656 | |
| 1029 | F | I | 0.0000 | |
| 1030 | N | I | -1.6694 | |
| 1031 | S | I | -0.8680 | |
| 1032 | S | I | 0.0000 | |
| 1033 | W | I | 0.0000 | |
| 1034 | M | I | 0.0000 | |
| 1035 | N | I | 0.0000 | |
| 1036 | W | I | 0.0000 | |
| 1037 | V | I | 0.0000 | |
| 1038 | K | I | 0.0000 | |
| 1039 | Q | I | -0.7231 | |
| 1040 | R | I | -0.8816 | |
| 1041 | P | I | -1.0850 | |
| 1042 | G | I | -1.3465 | |
| 1043 | Q | I | -1.6562 | |
| 1044 | G | I | -1.1501 | |
| 1045 | L | I | 0.0000 | |
| 1046 | E | I | -0.7563 | |
| 1047 | W | I | 0.0000 | |
| 1048 | I | I | 0.0000 | |
| 1049 | G | I | 0.0000 | |
| 1050 | R | I | 0.0000 | |
| 1051 | I | I | 0.0000 | |
| 1052 | Y | I | 0.0000 | |
| 1052A | P | I | -2.1133 | |
| 1053 | G | I | -2.4588 | |
| 1054 | D | I | -2.9614 | |
| 1055 | G | I | -2.5252 | |
| 1056 | D | I | -2.4296 | |
| 1057 | S | I | -1.1863 | |
| 1058 | N | I | -0.9974 | |
| 1059 | Y | I | -0.6381 | |
| 1060 | N | I | 0.0000 | |
| 1061 | G | I | -2.1889 | |
| 1062 | K | I | -2.5796 | |
| 1063 | F | I | 0.0000 | |
| 1064 | E | I | -2.5668 | |
| 1065 | G | I | -1.6740 | |
| 1066 | K | I | -1.1059 | |
| 1067 | A | I | 0.0000 | |
| 1068 | I | I | 0.5880 | |
| 1069 | L | I | 0.0000 | |
| 1070 | T | I | -0.0757 | |
| 1071 | A | I | -1.0555 | |
| 1072 | D | I | -1.8713 | |
| 1073 | K | I | -2.7292 | |
| 1074 | S | I | -1.4165 | |
| 1075 | S | I | -1.2445 | |
| 1076 | S | I | -1.3629 | |
| 1077 | T | I | 0.0000 | |
| 1078 | A | I | 0.0000 | |
| 1079 | Y | I | -0.4250 | |
| 1080 | M | I | 0.0000 | |
| 1081 | Q | I | -0.5863 | |
| 1082 | L | I | 0.0000 | |
| 1082A | S | I | -0.5945 | |
| 1082B | S | I | -0.8233 | |
| 1082C | L | I | 0.0000 | |
| 1083 | T | I | 0.0100 | |
| 1084 | S | I | 0.3096 | |
| 1085 | V | I | 1.5683 | |
| 1086 | D | I | 0.0000 | |
| 1087 | S | I | 0.4996 | |
| 1088 | A | I | 0.0000 | |
| 1089 | V | I | -0.1247 | |
| 1090 | Y | I | 0.0000 | |
| 1091 | F | I | 0.0000 | |
| 1092 | C | I | 0.0000 | |
| 1093 | A | I | 0.0000 | |
| 1094 | R | I | 0.0000 | |
| 1095 | S | I | 0.0000 | |
| 1096 | G | I | 0.0000 | |
| 1097 | L | I | 0.2300 | |
| 1098 | L | I | 0.0000 | |
| 1099 | R | I | -0.3489 | |
| 1100 | Y | I | 0.0000 | |
| 1100A | A | I | 0.0000 | |
| 1100B | M | I | 0.0000 | |
| 1101 | D | I | 0.1511 | |
| 1102 | Y | I | 0.8136 | |
| 1103 | W | I | 0.0000 | |
| 1104 | G | I | 0.0000 | |
| 1105 | Q | I | -1.3140 | |
| 1106 | G | I | -0.8157 | |
| 1107 | T | I | 0.0000 | |
| 1108 | S | I | -0.3205 | |
| 1109 | V | I | 0.0000 | |
| 1110 | T | I | 0.2006 | |
| 1111 | V | I | 0.0000 | |
| 1112 | S | I | -0.4898 | |
| 1113 | S | I | -0.6843 | |
| 592 | R | J | -3.3288 | |
| 593 | D | J | -3.4314 | |
| 594 | K | J | -3.8136 | |
| 595 | R | J | -3.6244 | |
| 596 | F | J | 0.0000 | |
| 597 | H | J | -2.4113 | |
| 598 | Y | J | -1.6846 | |
| 599 | D | J | -1.4083 | |
| 600 | R | J | -1.2228 | |
| 601 | N | J | -0.9803 | |
| 602 | N | J | -1.5220 | |
| 603 | I | J | -0.4517 | |
| 604 | A | J | -1.3727 | |
| 605 | V | J | 0.0000 | |
| 606 | G | J | 0.0000 | |
| 607 | A | J | 0.0000 | |
| 608 | D | J | -2.6235 | |
| 609 | E | J | -2.9743 | |
| 610 | S | J | -2.2849 | |
| 611 | V | J | -2.2572 | |
| 612 | V | J | 0.0000 | |
| 613 | K | J | -3.2475 | |
| 614 | E | J | -3.6439 | |
| 615 | A | J | -3.1076 | |
| 616 | H | J | 0.0000 | |
| 617 | R | J | -3.5489 | |
| 618 | E | J | -2.8873 | |
| 619 | V | J | -0.7682 | |
| 620 | I | J | -0.2341 | |
| 621 | N | J | -0.8877 | |
| 622 | S | J | -0.7546 | |
| 623 | S | J | -1.0117 | |
| 624 | T | J | -0.7775 | |
| 625 | E | J | -1.7638 | |
| 626 | G | J | 0.0000 | |
| 627 | L | J | 0.0000 | |
| 628 | L | J | -0.2754 | |
| 629 | L | J | 0.0000 | |
| 630 | N | J | -1.8501 | |
| 631 | I | J | 0.0000 | |
| 632 | D | J | -3.5246 | |
| 633 | K | J | -3.9345 | |
| 634 | D | J | -3.6858 | |
| 635 | I | J | 0.0000 | |
| 636 | R | J | -2.7575 | |
| 637 | K | J | -3.1378 | |
| 638 | I | J | 0.0000 | |
| 639 | L | J | 0.0000 | |
| 640 | S | J | -1.4157 | |
| 641 | G | J | 0.0000 | |
| 642 | Y | J | 0.0000 | |
| 643 | I | J | 0.0000 | |
| 644 | V | J | 0.0000 | |
| 645 | E | J | 0.0000 | |
| 646 | I | J | 0.0000 | |
| 647 | E | J | -0.9923 | |
| 648 | D | J | 0.0000 | |
| 649 | T | J | -1.3010 | |
| 650 | E | J | -1.5501 | |
| 651 | G | J | 0.0000 | |
| 652 | L | J | 0.0000 | |
| 653 | K | J | -0.7407 | |
| 654 | E | J | 0.0000 | |
| 655 | V | J | -0.3262 | |
| 656 | I | J | 0.0000 | |
| 657 | N | J | 0.0000 | |
| 658 | D | J | -0.9976 | |
| 659 | R | J | -2.0079 | |
| 660 | Y | J | -1.5395 | |
| 661 | D | J | -2.0262 | |
| 662 | M | J | -1.5198 | |
| 663 | L | J | 0.0000 | |
| 664 | N | J | -1.8459 | |
| 665 | I | J | 0.0000 | |
| 666 | S | J | -0.4726 | |
| 667 | S | J | -0.4226 | |
| 668 | L | J | -1.1476 | |
| 669 | R | J | -2.6287 | |
| 670 | Q | J | -2.9070 | |
| 671 | D | J | -3.0580 | |
| 672 | G | J | -2.6191 | |
| 673 | K | J | -1.7922 | |
| 674 | T | J | 0.0000 | |
| 675 | F | J | -0.1027 | |
| 676 | I | J | 0.0000 | |
| 677 | D | J | -1.2267 | |
| 678 | F | J | 0.0000 | |
| 679 | K | J | -2.2469 | |
| 680 | K | J | -2.5384 | |
| 681 | Y | J | -1.2211 | |
| 682 | N | J | 0.0000 | |
| 683 | D | J | -1.3816 | |
| 684 | K | J | -1.8884 | |
| 685 | L | J | 0.0000 | |
| 686 | P | J | -1.1764 | |
| 687 | L | J | 0.0000 | |
| 688 | Y | J | 0.1910 | |
| 689 | I | J | 0.0907 | |
| 690 | S | J | -0.2864 | |
| 691 | N | J | -0.7650 | |
| 692 | P | J | -0.8415 | |
| 693 | N | J | -1.4473 | |
| 694 | Y | J | 0.0000 | |
| 695 | K | J | -1.4187 | |
| 696 | V | J | 0.0000 | |
| 697 | N | J | 0.0000 | |
| 698 | V | J | 0.0000 | |
| 699 | Y | J | -0.0431 | |
| 700 | A | J | 0.0000 | |
| 701 | V | J | 0.0000 | |
| 702 | T | J | 0.0000 | |
| 703 | K | J | -1.9779 | |
| 704 | E | J | -2.6173 | |
| 705 | N | J | -1.6476 | |
| 706 | T | J | -0.9453 | |
| 707 | I | J | 0.3465 | |
| 708 | I | J | 1.3221 | |
| 709 | N | J | -0.6493 | |
| 710 | P | J | -1.6356 | |
| 711 | S | J | -2.0075 | |
| 712 | E | J | -2.9044 | |
| 713 | N | J | -2.8514 | |
| 714 | G | J | -2.4062 | |
| 715 | D | J | -2.6116 | |
| 716 | T | J | -1.8845 | |
| 717 | S | J | -1.4871 | |
| 718 | T | J | 0.0000 | |
| 719 | N | J | -2.1201 | |
| 720 | G | J | -1.6359 | |
| 721 | I | J | 0.0000 | |
| 722 | K | J | -2.5612 | |
| 723 | K | J | -1.6385 | |
| 724 | I | J | 0.0000 | |
| 725 | L | J | -0.0090 | |
| 726 | I | J | -1.0877 | |
| 727 | F | J | 0.0000 | |
| 728 | S | J | -0.5732 | |
| 729 | K | J | -1.2315 | |
| 730 | K | J | -1.4553 | |
| 731 | G | J | -0.8576 | |
| 732 | Y | J | -0.0384 | |
| 733 | E | J | -1.1961 | |
| 734 | I | J | 0.0000 | |
| 735 | G | J | -0.7895 | |
| 592 | R | K | -2.7356 | |
| 593 | D | K | -2.5499 | |
| 594 | K | K | -3.0617 | |
| 595 | R | K | -2.7764 | |
| 596 | F | K | -2.0397 | |
| 597 | H | K | -1.5303 | |
| 598 | Y | K | -0.9833 | |
| 599 | D | K | -1.5944 | |
| 600 | R | K | -2.6050 | |
| 601 | N | K | -2.3393 | |
| 602 | N | K | -2.0896 | |
| 603 | I | K | -0.1962 | |
| 604 | A | K | -1.1710 | |
| 605 | V | K | 0.0000 | |
| 606 | G | K | 0.0000 | |
| 607 | A | K | 0.0000 | |
| 608 | D | K | -2.5257 | |
| 609 | E | K | -2.9732 | |
| 610 | S | K | -2.3157 | |
| 611 | V | K | -2.2470 | |
| 612 | V | K | 0.0000 | |
| 613 | K | K | -3.3622 | |
| 614 | E | K | -3.6336 | |
| 615 | A | K | -3.0927 | |
| 616 | H | K | 0.0000 | |
| 617 | R | K | -3.5393 | |
| 618 | E | K | -2.8537 | |
| 619 | V | K | -0.6727 | |
| 620 | I | K | -0.1470 | |
| 621 | N | K | -0.8767 | |
| 622 | S | K | -0.8340 | |
| 623 | S | K | -1.0555 | |
| 624 | T | K | -0.8064 | |
| 625 | E | K | -1.7830 | |
| 626 | G | K | 0.0000 | |
| 627 | L | K | 0.0000 | |
| 628 | L | K | -0.4116 | |
| 629 | L | K | 0.0000 | |
| 630 | N | K | -1.8109 | |
| 631 | I | K | 0.0000 | |
| 632 | D | K | -3.4432 | |
| 633 | K | K | -3.8740 | |
| 634 | D | K | -3.6407 | |
| 635 | I | K | 0.0000 | |
| 636 | R | K | -2.7061 | |
| 637 | K | K | -3.2299 | |
| 638 | I | K | 0.0000 | |
| 639 | L | K | 0.0000 | |
| 640 | S | K | -1.6194 | |
| 641 | G | K | 0.0000 | |
| 642 | Y | K | 0.0000 | |
| 643 | I | K | 0.0000 | |
| 644 | V | K | 0.0000 | |
| 645 | E | K | 0.0000 | |
| 646 | I | K | 0.0000 | |
| 647 | E | K | -1.0111 | |
| 648 | D | K | 0.0000 | |
| 649 | T | K | -1.1791 | |
| 650 | E | K | -1.1177 | |
| 651 | G | K | 0.0000 | |
| 652 | L | K | -0.6020 | |
| 653 | K | K | -0.7207 | |
| 654 | E | K | 0.0000 | |
| 655 | V | K | -0.4116 | |
| 656 | I | K | 0.0000 | |
| 657 | N | K | 0.0000 | |
| 658 | D | K | -1.1971 | |
| 659 | R | K | -2.0748 | |
| 660 | Y | K | -1.5862 | |
| 661 | D | K | -2.0272 | |
| 662 | M | K | -1.4889 | |
| 663 | L | K | 0.0000 | |
| 664 | N | K | -1.5726 | |
| 665 | I | K | 0.0000 | |
| 666 | S | K | 0.0000 | |
| 667 | S | K | -0.5484 | |
| 668 | L | K | -1.1795 | |
| 669 | R | K | -2.7842 | |
| 670 | Q | K | -2.9590 | |
| 671 | D | K | -3.0716 | |
| 672 | G | K | -2.6219 | |
| 673 | K | K | -1.8245 | |
| 674 | T | K | 0.0000 | |
| 675 | F | K | -0.3481 | |
| 676 | I | K | 0.0000 | |
| 677 | D | K | -1.3846 | |
| 678 | F | K | 0.0000 | |
| 679 | K | K | -2.1519 | |
| 680 | K | K | -2.2414 | |
| 681 | Y | K | -1.2234 | |
| 682 | N | K | 0.0000 | |
| 683 | D | K | -1.3216 | |
| 684 | K | K | -1.6844 | |
| 685 | L | K | 0.0000 | |
| 686 | P | K | -1.1084 | |
| 687 | L | K | 0.0000 | |
| 688 | Y | K | 0.2842 | |
| 689 | I | K | 0.0727 | |
| 690 | S | K | -0.3230 | |
| 691 | N | K | -0.8704 | |
| 692 | P | K | -0.8888 | |
| 693 | N | K | -1.5970 | |
| 694 | Y | K | 0.0000 | |
| 695 | K | K | -1.6566 | |
| 696 | V | K | 0.0000 | |
| 697 | N | K | 0.0000 | |
| 698 | V | K | 0.0000 | |
| 699 | Y | K | -0.0444 | |
| 700 | A | K | 0.0000 | |
| 701 | V | K | 0.0000 | |
| 702 | T | K | 0.0000 | |
| 703 | K | K | -2.4173 | |
| 704 | E | K | -2.5425 | |
| 705 | N | K | -1.7169 | |
| 706 | T | K | -1.1488 | |
| 707 | I | K | 0.2772 | |
| 708 | I | K | 1.1581 | |
| 709 | N | K | -0.6352 | |
| 710 | P | K | -1.6353 | |
| 711 | S | K | -2.0046 | |
| 712 | E | K | -2.8878 | |
| 713 | N | K | -2.8281 | |
| 714 | G | K | -2.3797 | |
| 715 | D | K | -2.5731 | |
| 716 | T | K | -1.9219 | |
| 717 | S | K | -1.5660 | |
| 718 | T | K | 0.0000 | |
| 719 | N | K | -2.1688 | |
| 720 | G | K | -1.6608 | |
| 721 | I | K | 0.0000 | |
| 722 | K | K | -2.5663 | |
| 723 | K | K | -1.7225 | |
| 724 | I | K | 0.0000 | |
| 725 | L | K | 0.0354 | |
| 726 | I | K | -1.0882 | |
| 727 | F | K | 0.0000 | |
| 728 | S | K | -0.8188 | |
| 729 | K | K | -1.7541 | |
| 730 | K | K | -1.7258 | |
| 731 | G | K | -0.9958 | |
| 732 | Y | K | -0.0703 | |
| 733 | E | K | -1.1948 | |
| 734 | I | K | 0.0000 | |
| 735 | G | K | -0.8104 | |
| 593 | D | L | -3.1370 | |
| 594 | K | L | -3.0870 | |
| 595 | R | L | -2.7668 | |
| 596 | F | L | -1.8224 | |
| 597 | H | L | -1.5308 | |
| 598 | Y | L | -0.9083 | |
| 599 | D | L | -2.4308 | |
| 600 | R | L | -3.0330 | |
| 601 | N | L | -2.6202 | |
| 602 | N | L | -2.0874 | |
| 603 | I | L | -0.4455 | |
| 604 | A | L | -1.2535 | |
| 605 | V | L | 0.0000 | |
| 606 | G | L | 0.0000 | |
| 607 | A | L | 0.0000 | |
| 608 | D | L | -2.5779 | |
| 609 | E | L | -2.9965 | |
| 610 | S | L | -2.3516 | |
| 611 | V | L | -2.2747 | |
| 612 | V | L | 0.0000 | |
| 613 | K | L | -3.3771 | |
| 614 | E | L | -3.7165 | |
| 615 | A | L | -3.3806 | |
| 616 | H | L | 0.0000 | |
| 617 | R | L | -3.5781 | |
| 618 | E | L | -2.8722 | |
| 619 | V | L | -0.7207 | |
| 620 | I | L | -0.1741 | |
| 621 | N | L | -0.8812 | |
| 622 | S | L | -0.7981 | |
| 623 | S | L | -1.0362 | |
| 624 | T | L | -0.7986 | |
| 625 | E | L | -1.7026 | |
| 626 | G | L | 0.0000 | |
| 627 | L | L | 0.0000 | |
| 628 | L | L | -0.3887 | |
| 629 | L | L | 0.0000 | |
| 630 | N | L | -2.0430 | |
| 631 | I | L | 0.0000 | |
| 632 | D | L | -4.1613 | |
| 633 | K | L | -4.6869 | |
| 634 | D | L | -4.3617 | |
| 635 | I | L | 0.0000 | |
| 636 | R | L | -4.3778 | |
| 637 | K | L | -3.9278 | |
| 638 | I | L | 0.0000 | |
| 639 | L | L | -1.9113 | |
| 640 | S | L | -1.5803 | |
| 641 | G | L | 0.0000 | |
| 642 | Y | L | 0.0000 | |
| 643 | I | L | 0.0000 | |
| 644 | V | L | 0.0000 | |
| 645 | E | L | 0.0000 | |
| 646 | I | L | 0.0000 | |
| 647 | E | L | -0.9091 | |
| 648 | D | L | 0.0000 | |
| 649 | T | L | -1.2310 | |
| 650 | E | L | -1.4037 | |
| 651 | G | L | 0.0000 | |
| 652 | L | L | -0.7005 | |
| 653 | K | L | -0.6839 | |
| 654 | E | L | 0.0000 | |
| 655 | V | L | -0.3062 | |
| 656 | I | L | 0.0000 | |
| 657 | N | L | 0.0000 | |
| 658 | D | L | -0.9448 | |
| 659 | R | L | -1.3752 | |
| 660 | Y | L | -1.0347 | |
| 661 | D | L | -1.5598 | |
| 662 | M | L | 0.0000 | |
| 663 | L | L | 0.0000 | |
| 664 | N | L | -1.4196 | |
| 665 | I | L | 0.0000 | |
| 666 | S | L | -0.6166 | |
| 667 | S | L | -0.6684 | |
| 668 | L | L | -1.3576 | |
| 669 | R | L | -2.4066 | |
| 670 | Q | L | -2.7634 | |
| 671 | D | L | -2.9689 | |
| 672 | G | L | -2.5566 | |
| 673 | K | L | -1.9885 | |
| 674 | T | L | 0.0000 | |
| 675 | F | L | -0.3129 | |
| 676 | I | L | 0.0000 | |
| 677 | D | L | -1.2196 | |
| 678 | F | L | 0.0000 | |
| 679 | K | L | -1.7856 | |
| 680 | K | L | -1.7289 | |
| 681 | Y | L | -0.9584 | |
| 682 | N | L | 0.0000 | |
| 683 | D | L | 0.0000 | |
| 684 | K | L | -1.2470 | |
| 685 | L | L | 0.0000 | |
| 686 | P | L | -0.9472 | |
| 687 | L | L | 0.0000 | |
| 688 | Y | L | 0.2857 | |
| 689 | I | L | 0.0904 | |
| 690 | S | L | -0.2416 | |
| 691 | N | L | -0.8052 | |
| 692 | P | L | -0.8659 | |
| 693 | N | L | -1.6807 | |
| 694 | Y | L | 0.0000 | |
| 695 | K | L | -1.5416 | |
| 696 | V | L | 0.0000 | |
| 697 | N | L | 0.0000 | |
| 698 | V | L | 0.0000 | |
| 699 | Y | L | 0.0432 | |
| 700 | A | L | 0.0000 | |
| 701 | V | L | 0.0000 | |
| 702 | T | L | 0.0000 | |
| 703 | K | L | -2.0373 | |
| 704 | E | L | -2.7029 | |
| 705 | N | L | -1.7472 | |
| 706 | T | L | -0.9938 | |
| 707 | I | L | 0.4091 | |
| 708 | I | L | 1.2997 | |
| 709 | N | L | -0.5613 | |
| 710 | P | L | -1.4624 | |
| 711 | S | L | -2.0001 | |
| 712 | E | L | -2.9137 | |
| 713 | N | L | -2.8777 | |
| 714 | G | L | -2.4388 | |
| 715 | D | L | -2.6144 | |
| 716 | T | L | -1.6490 | |
| 717 | S | L | -1.2659 | |
| 718 | T | L | 0.0000 | |
| 719 | N | L | -2.0830 | |
| 720 | G | L | -1.7572 | |
| 721 | I | L | 0.0000 | |
| 722 | K | L | -2.5958 | |
| 723 | K | L | -1.6357 | |
| 724 | I | L | 0.0000 | |
| 725 | L | L | 0.1854 | |
| 726 | I | L | -1.0275 | |
| 727 | F | L | 0.0000 | |
| 728 | S | L | -0.7319 | |
| 729 | K | L | -1.6327 | |
| 730 | K | L | -1.6952 | |
| 731 | G | L | -0.9417 | |
| 732 | Y | L | -0.0106 | |
| 733 | E | L | -1.0812 | |
| 734 | I | L | 0.0000 | |
| 735 | G | L | -0.7593 | |
| 592 | R | M | -3.4430 | |
| 593 | D | M | -3.7815 | |
| 594 | K | M | -3.9321 | |
| 595 | R | M | -4.2870 | |
| 596 | F | M | -2.9148 | |
| 597 | H | M | -2.1963 | |
| 598 | Y | M | -1.6472 | |
| 599 | D | M | -2.3541 | |
| 600 | R | M | -2.8632 | |
| 601 | N | M | -2.4464 | |
| 602 | N | M | -1.8872 | |
| 603 | I | M | 0.0455 | |
| 604 | A | M | -1.4243 | |
| 605 | V | M | 0.0000 | |
| 606 | G | M | 0.0000 | |
| 607 | A | M | -2.7999 | |
| 608 | D | M | -3.4954 | |
| 609 | E | M | -3.0649 | |
| 610 | S | M | -2.4359 | |
| 611 | V | M | 0.0000 | |
| 612 | V | M | 0.0000 | |
| 613 | K | M | -3.0748 | |
| 614 | E | M | -3.1541 | |
| 615 | A | M | -2.5568 | |
| 616 | H | M | 0.0000 | |
| 617 | R | M | -3.3719 | |
| 618 | E | M | -2.7961 | |
| 619 | V | M | -0.7400 | |
| 620 | I | M | -0.2461 | |
| 621 | N | M | -0.9086 | |
| 622 | S | M | -0.7682 | |
| 623 | S | M | -0.9707 | |
| 624 | T | M | -0.7072 | |
| 625 | E | M | -1.5577 | |
| 626 | G | M | 0.0000 | |
| 627 | L | M | 0.0000 | |
| 628 | L | M | -0.3513 | |
| 629 | L | M | 0.0000 | |
| 630 | N | M | -1.6465 | |
| 631 | I | M | 0.0000 | |
| 632 | D | M | -2.2333 | |
| 633 | K | M | -2.8560 | |
| 634 | D | M | -2.6294 | |
| 635 | I | M | 0.0000 | |
| 636 | R | M | -2.1108 | |
| 637 | K | M | -2.5387 | |
| 638 | I | M | 0.0000 | |
| 639 | L | M | 0.0000 | |
| 640 | S | M | -1.6101 | |
| 641 | G | M | 0.0000 | |
| 642 | Y | M | 0.0000 | |
| 643 | I | M | 0.0000 | |
| 644 | V | M | 0.0000 | |
| 645 | E | M | 0.0000 | |
| 646 | I | M | 0.0000 | |
| 647 | E | M | -1.0099 | |
| 648 | D | M | 0.0000 | |
| 649 | T | M | -1.2039 | |
| 650 | E | M | -1.3126 | |
| 651 | G | M | 0.0000 | |
| 652 | L | M | -0.6943 | |
| 653 | K | M | -0.7310 | |
| 654 | E | M | 0.0000 | |
| 655 | V | M | -0.4575 | |
| 656 | I | M | 0.0000 | |
| 657 | N | M | 0.0000 | |
| 658 | D | M | -1.3316 | |
| 659 | R | M | -2.0545 | |
| 660 | Y | M | -1.4687 | |
| 661 | D | M | -1.7891 | |
| 662 | M | M | -1.3857 | |
| 663 | L | M | 0.0000 | |
| 664 | N | M | -1.7396 | |
| 665 | I | M | 0.0000 | |
| 666 | S | M | 0.0000 | |
| 667 | S | M | -0.5355 | |
| 668 | L | M | -1.2501 | |
| 669 | R | M | -2.8298 | |
| 670 | Q | M | -2.9993 | |
| 671 | D | M | -3.1154 | |
| 672 | G | M | -2.5956 | |
| 673 | K | M | -1.7681 | |
| 674 | T | M | 0.0000 | |
| 675 | F | M | -0.2169 | |
| 676 | I | M | 0.0000 | |
| 677 | D | M | -1.0782 | |
| 678 | F | M | 0.0000 | |
| 679 | K | M | -1.9357 | |
| 680 | K | M | -1.9950 | |
| 681 | Y | M | -1.0691 | |
| 682 | N | M | 0.0000 | |
| 683 | D | M | -1.3225 | |
| 684 | K | M | -1.7376 | |
| 685 | L | M | 0.0000 | |
| 686 | P | M | -1.0220 | |
| 687 | L | M | 0.0000 | |
| 688 | Y | M | 0.2905 | |
| 689 | I | M | 0.0879 | |
| 690 | S | M | -0.2331 | |
| 691 | N | M | -0.7679 | |
| 692 | P | M | -0.8072 | |
| 693 | N | M | -1.4490 | |
| 694 | Y | M | 0.0000 | |
| 695 | K | M | -1.5268 | |
| 696 | V | M | 0.0000 | |
| 697 | N | M | 0.0000 | |
| 698 | V | M | 0.0000 | |
| 699 | Y | M | 0.0497 | |
| 700 | A | M | 0.0000 | |
| 701 | V | M | 0.0000 | |
| 702 | T | M | 0.0000 | |
| 703 | K | M | -2.4105 | |
| 704 | E | M | -2.9682 | |
| 705 | N | M | -1.8583 | |
| 706 | T | M | -1.1552 | |
| 707 | I | M | 0.1624 | |
| 708 | I | M | 1.2422 | |
| 709 | N | M | -0.5975 | |
| 710 | P | M | -1.5992 | |
| 711 | S | M | -2.0093 | |
| 712 | E | M | -2.9046 | |
| 713 | N | M | -2.8611 | |
| 714 | G | M | -2.4149 | |
| 715 | D | M | -2.6381 | |
| 716 | T | M | -1.9054 | |
| 717 | S | M | -1.5701 | |
| 718 | T | M | 0.0000 | |
| 719 | N | M | -2.1894 | |
| 720 | G | M | -1.6435 | |
| 721 | I | M | 0.0000 | |
| 722 | K | M | -2.5356 | |
| 723 | K | M | -1.6101 | |
| 724 | I | M | 0.0000 | |
| 725 | L | M | 0.2631 | |
| 726 | I | M | -0.8580 | |
| 727 | F | M | 0.0000 | |
| 728 | S | M | -0.6481 | |
| 729 | K | M | -1.4652 | |
| 730 | K | M | -1.5497 | |
| 731 | G | M | -0.8854 | |
| 732 | Y | M | -0.0015 | |
| 733 | E | M | -1.1075 | |
| 734 | I | M | 0.0000 | |
| 735 | G | M | -0.7626 |
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 | -0.8344 | 2.9439 | View | CSV | PDB |
| 4.5 | -0.8892 | 2.8908 | View | CSV | PDB |
| 5.0 | -0.9526 | 2.8234 | View | CSV | PDB |
| 5.5 | -1.0127 | 2.7495 | View | CSV | PDB |
| 6.0 | -1.0565 | 2.6733 | View | CSV | PDB |
| 6.5 | -1.074 | 2.5964 | View | CSV | PDB |
| 7.0 | -1.0651 | 2.5194 | View | CSV | PDB |
| 7.5 | -1.0383 | 2.4428 | View | CSV | PDB |
| 8.0 | -1.0005 | 2.3679 | View | CSV | PDB |
| 8.5 | -0.9535 | 2.2977 | View | CSV | PDB |
| 9.0 | -0.8982 | 2.2879 | 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