Table S1: Datasets used in present work. List of pdb

Table S1: Datasets used in present work. List of pdb entries along with known catalytic residues for 6 datasets POOL-148 dataset (148 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46

PDB 12as 13pk 1a26 1a4i 1a4s 1ae7 1afw 1ah7 1akm 1alk 1aop 1apx 1apy 1aq2 1aw8 1b3r 1b6b 1b73 1b93 1bg0 1bml 1bol 1brm 1brw 1bs4 1btl 1bwd 1bwp 1bzy 1c3j 1cb8 1cd5 1chd 1chk 1chm 1coy 1cqq 1ctt 1d0s 1d4a 1d4c 1daa 1dae 1db3 1dbt 1dco

Chain A A A A A A A A A A A A B A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C

Catalytic site residues ASP46, ARG100, GLN116 ARG39, LYS219, GLY376, GLY399 TYR907, GLU988 LYS56 ASN166, GLU263, CYS297 GLY30, HIS48, ASP99 CYS125, HIS375, CYS403, GLY405 ASP55 ARG106, HIS133, GLN136, ASP231, CYS273, ARG319 SER102, ARG166 ARG83, ARG153, LYS215, LYS217, CYS483 ARG38, HIS42, ASN71 THR183, THR201, THR234, GLY235 HIS232, LYS254, ARG333 TYR58 ASP130, LYS185, ASP189, ASN190, CYS194 SER97, LEU111, HIS122, LEU124, TYR168 ASP7, SER8, CYS70, CYS178 HIS19, GLY66, ASP71, ASP91, HIS98, ASP101 ARG126, GLU225, ARG229, ARG280, ARG309 HIS603, ASP646 HIS46, GLU105, HIS109 CYS135, GLN162, HIS274 HIS82, ARG168, SER183, LYS187 GLY45, GLN50, LEU91, GLU133 SER70, LYS73, SER130, GLU166 ASP108, ARG127, ASP179, HIS227, ASP229, HIS331, CYS332 SER47, GLY74, ASN104, ASP192, HIS195 GLU133, ASP134, ASP137, LYS165, ARG169 GLU22, ASP100 HIS225, TYR234, ARG288 ASP72, ASP141, HIS143, GLU148 SER164, THR165, HIS190, MET283, ASP286 GLU22, ASP40 HIS232, GLU262, GLU358 GLU361, HIS447, ASN485 HIS40, GLU71, GLY145, CYS147 GLU104 GLU317 GLY149, TYR155, HIS161 HIS364, ARG401, HIS503, ARG544 LYS145, GLU177, LEU201 THR11, LYS15, LYS37, SER41 THR132, GLU134, TYR156, LYS160 ASP60, LYS62 HIS62, HIS63, HIS80, ASP89

47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98

1dgs 1dii 1diz 1dli 1dnk 1do8 1dqs 1dzr 1e2a 1ebf 1ef8 1eug 1eyi 1fgh 1foh 1fro 1fua 1fui 1g72 1gim 1gog 1gpm 1gpr 1gtp 1hfs 1hxq 1i7d 1ivh 1jdw 1kas 1kfu 1kra 1lba 1lcb 1lxa 1mas 1mbb 1mhy 1mla 1moq 1mpy 1nba 1nid 1nsp 1nzy 1ofg 1pfk 1pjb 1ps1 1pud 1pym 1qfe

A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A L C A A A A A D A A A A A A A A A A A A A A

LYS116, ASP118, ARG196, LYS312 TYR95, GLU380, GLU427, HIS436, ARG474 TYR222, TRP272, ASP238 THR118, GLU145, LYS204, ASN208, CYS260, ASP264 GLU78, HIS134, ASP212, HIS252 TYR112, LYS183, ASP278 HIS275 HIS63, ASP170 HIS78, GLN80, ASP81, HIS82 ASP219, LYS223 HIS66, GLY110, TYR140 ASP64, HIS187 ASP68, ASP74, GLU98 ASP100, HIS101, HIS147, ASP165, HIS167, GLU262, SER642 ASP54, ARG281, TYR289 GLU172 GLU73 GLU337, ASP361 ASP297 ASP13, HIS41, GLN224 CYS228, TYR272, TRP290, TYR495 GLY59, CYS86, TYR87, HIS181, GLU183, ASP239 THR66, HIS68, HIS83, GLY85 HIS112, HIS179 GLU202, MET219 CYS160, HIS164, HIS166, GLN168 GLU7, LYS8, PHE328, ARG330 GLU254 ASP254, HIS303, CYS407 CYS163, HIS303, HIS340, PHE400 GLN99, CYS105, HIS262, ASN286 HIS219, ASP221, HIS320, ARG336 LYS128 GLU60, CYS198, SER219, ASP221, ASP257, HIS259 HIS125 ASN168, HIS241 ARG159, SER229, GLU325 CYS151, THR213 SER92, HIS201, GLN250 GLU481, LYS485, GLU488, HIS504, LYS603 HIS199, HIS246, TYR255 ASP51, LYS144, ALA172, THR173, CYS177 ASP98, HIS255 ASN119, LYS16 PHE64, HIS90, GLY114, TRP137, ASP145 LYS129, TYR217 GLY11, ARG72, THR125, ASP127, ARG171 LYS74, HIS95, GLU117, ASP269 PHE77, HIS309 ASP102 GLY47, LEU48, ASP58, LYS120 GLU86, HIS143, LYS170

99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148

1qq5 1qum 1ra2 1rbl 1req 1rpt 1tyf 1uae 1uag 1ula 1uok 1vao 1vnc 1xva 1ytw 1zio 2acy 2adm 2alr 2bbk 2cpo 2hdh 2hgs 2jcw 2pda 2pfl 2phk 2plc 2thi 3csm 3eca 3pca 4kbp 5cox 5enl 5fit 8tln 9pap 1dl2 1r51 1dos 2jqx 3kyh 1cdd 3pep 1pnf 1aqf 1qae 1huk 1kr3

A A A A A A A A A A A A A A A A A A A L A A A A A A A A A A A M A A A A E A A A A A A A A A A A A A

ASP8, THR12, ARG39, ASN115, LYS147, SER171, ASN173, PHE175, ASP176 GLU261 ILE5, MET20, ASP27, LEU28, PHE31, LEU54, ILE94 LYS175, LYS177, LYS201, ASP203, HIS294, HIS327 TYR89, HIS244, LYS604, ASP608, HIS610 ARG11, HIS12, ARG15, ARG79, HIS257, ASP258 GLY68, SER97, MET98, HIS122, ASP171 ASN23, CYS115, ASP305, ARG397 LYS115, ASN138, HIS183 HIS86, GLU89, ASN243 ASP199, GLU255, ASP329 TYR108, ASP170, HIS422, TYR503, ARG504 LYS353, HIS404 GLU15 GLU290, ASP356, HIS402, CYS403, ARG409, THR410 LYS13, ARG127, ARG160, ASP162, ASP163, ARG171 ARG23, ASN41 ASN105, PRO106, TYR108 TYR49, LYS79 TYR119, ASP76, THR122, TRP108, ASP32 HIS105, GLU183 SER137, HIS158, GLU170, ASN208 ARG125, SER151, GLY369, ARG450 HIS63, ARG143 GLU64 TRP333, CYS418, CYS419, GLY734 ASP149, LYS151 HIS45, ASP46, ARG84, HIS93, ASP278 CYS113, GLU241 ARG16, ARG157, LYS168, GLU246 THR12, TYR25, THR89, ASP90, LYS162 TYR447, ARG457 HIS202, HIS295, HIS296 GLN203, HIS207, TYR385 GLU168, GLU211, LYS345, HIS373 GLN83, HIS94, HIS96 GLU143, HIS231 ASN175, GLN19, HIS159 GLU132, ARG136, ASP275, GLU435 ARG176, GLN228 ASP109, GLU182, ASN286 ASP270, GLU272, ARG338, ASP631 ARG393, GLU433, LYS456, ARG458 ASN106, HIS108, SER135, ASP144 ASP32, SER35, TYR75, ASP215 ASP60, GLU206 ARG72, ARG119, LYS269, THR327, SER361, GLU363 ARG87, HIS89, ASN119 ASP117 ASP103, ASN193

Average (Standard deviation) number of catalytic residues = 3.38 (1.56)

PW79 dataset (79 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

PDB 1a26 1a4i 1a4s 1ae7 1afw 1ah7 1akm 1aop 1apx 1apy 1aq2 1aw8 1b3r 1b93 1bol 1brm 1bs4 1btl 1bzy 1cd5 1chd 1ctt 1d4a 1daa 1dae 1db3 1dbt 1dco 1diz 1dj0 1dnk 1dnp 1dqs 1dzr 1e2a 1ef8 1eyi 1fua 1gim 1gpm 1gpr 1hxq 1iph 1jdw 1kas 1kra 1lba 1lxa 1mbb

Chain A A A A A A A A A B A B A A A A A A A A A A A A A A A C A A A A A A A A A A A A A A A A A C A A A

Catalytic site residues TYR907, GLU988 LYS56 ASN166, GLU263, CYS297 GLY30, HIS48, ASP99 CYS125, HIS375, CYS403, GLY405 ASP55 ARG106, HIS133, GLN136, ASP231, CYS273, ARG319 ARG83, ARG153, LYS215, LYS217, CYS483 ARG38, HIS42, ASN71 THR183, THR201, THR234, GLY235 HIS232, LYS254, ARG333 TYR58 ASP130, LYS185, ASP189, ASN190, CYS194 HIS19, GLY66, ASP71, ASP91, HIS98, ASP101 HIS46, GLU105, HIS109 CYS135, GLN162, HIS274 GLY45, GLN50, LEU91, GLU133 SER70, LYS73, SER130, GLU166 GLU133, ASP134, ASP137, LYS165, ARG169 ASP72, ASP141, HIS143, GLU148 SER164, THR165, HIS190, MET283, ASP286 GLU104 GLY149, TYR155, HIS161 LYS145, GLU177, LEU201 THR11, LYS15, LYS37, SER41 THR132, GLU134, TYR156, LYS160 ASP60, LYS62 HIS62, HIS63, HIS80, ASP89 TYR222, ASP238, TRP272 ASP60 GLU78, HIS134, ASP212, HIS252 TRP306, TRP359, TRP382 HIS275 HIS63, ASP170 HIS78, GLN80, ASP81, HIS82 HIS66, GLY110, TYR140 ASP68, ASP74, GLU98 GLU73 ASP13, HIS41, GLN224 GLY59, CYS86, TYR87, HIS181, GLU183, ASP239 THR66, HIS68, HIS83, GLY85 CYS160, HIS164, HIS166, GLN168 HIS128, SER167, ASN201 ASP254, HIS303, CYS407 CYS163, HIS303, HIS340, PHE400 HIS219, ASP221, HIS320, ARG336 TYR46, LYS128 HIS125 ARG159, SER229, GLU325

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79

1mek 1mla 1moq 1mpy 1nba 1nsp 1pfk 1pjb 1pnl 1pud 1qfe 1uae 1ula 1uok 1r51 1xva 2acy 2alr 2bbk 2cpo 2hgs 2jcw 2pfl 2plc 3eca 1cul 1dos 1cdd 1qae 1huk

A A A A A A A A B A A A A A A A A A L A A A A A A B A A A A

CYS36, GLY37, HIS38, CYS39 SER92, HIS201, GLN250 GLU481, LYS485, GLU488, HIS504, LYS603 HIS199, HIS246, TYR255 ASP51, LYS144, ALA172, THR173, CYS177 ASN119, LYS16 GLY11, ARG72, THR125, ASP127, ARG171 LYS74, HIS95, GLU117, ASP269 SER1, ALA69, ASN241 ASP102 GLU86, HIS143, LYS170 ASN23, CYS115, ASP305, ARG397 HIS86, GLU89, ASN243 ASP199, GLU255, ASP329 ARG176, GLN228 GLU15 ARG23, ASN41 TYR49, LYS79 TYR119, ASP76, THR122, TRP108, ASP32 HIS105, GLU183 ARG125, SER151, GLY369, ARG450 HIS63, ARG143 TRP333, CYS418, CYS419, GLY734 HIS45, ASP46, ARG84, HIS93, ASP278 THR12, TYR25, THR89, ASP90, LYS162 ARG1029 ASP109, GLU182, ASN286 ASN106, HIS108, SER135, ASP144 ARG87, HIS89, ASN119 ASP117


EF-fold-164 dataset (164 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

PDB 1a26 1a41 1a4i 1a4y 1a6d 1a79 1aa6 1ab4 1adn 1af7 1afr 1afw 1ak0 1ako 1am2 1aop 1aui 1auk 1b5q 1b65 1b93 1bd3 1bfd 1bg6 1bmt 1bo1 1bob 1bol 1bou 1brw 1bwd 1c4x 1c4z 1cb8 1cf2 1cfr 1cg2 1chd 1chk 1chm 1cjy 1cqq 1d1q 1d4a 1d5r 1dci 1dgs 1di1 1dj0

Chain A A A B A A A A A A A A A A A A A A A A A A A A A A A A B A A A A A O A A A B A A A A A A A A A A

Catalytic site residues TYR907, GLU988 TYR274, ARG223, HIS265, LYS167 LYS56 HIS13, LYS40, HIS114 THR97, ASP390, THR96, ASP63 LYS156, TYR115, HIS125 ARG333, HIS141, LYS44 TYR122, ARG32, HIS78 CYS69 ARG98, ASP154 THR199, ASP228, TRP62, HIS146 HIS375, CYS403, CYS125, GLY405 ARG48 HIS259, ASP229, ASN7, ASP151, ASN153 HIS75, ASN198, ASN74, SER1, HIS197, THR72 LYS215, ARG83, CYS483, LYS217, ARG153 ASP121, HIS151 LYS302, LYS123, HIS229, HIS125, ASP281, SER150 GLU62 ASN218, GLY289, TYR146, SER288, SER250 HIS98, ASP71, HIS19, ASP101, ASP91, GLY66 THR141, ARG137, ASP235 GLU28, HIS281, HIS70 ASP297, HIS202 SER810, ASP757, HIS759 ASP278, LYS150 GLU255 HIS109, HIS46, GLU105 HIS195 LYS187, SER183, HIS82, ARG168 ASP179, ASP229, HIS331, ARG127, CYS332, ASP108, HIS227 HIS263, SER110, ASP235 GLU550, ARG506, CYS820, HIS818, GLU539, ASP607 TYR234, HIS225, ARG288 CYS140, HIS219 LYS190 GLU175, GLU200, HIS112, ASP141, HIS385, GLU176 ASP286, SER164, MET283, THR165, HIS190 GLU22, ASP40 GLU262, GLU358, HIS232 SER228, GLY198, GLY197, ASP549 GLY145, HIS40, GLU71, CYS147 ALA13, ARG19, SER20, ASP132 TYR155, HIS161, GLY149 ASP92, ARG130, CYS124 ASP204, GLU196 ASP118, LYS116, LYS312, ARG196 TYR92, PHE112, TRP333, PHE178 ASP60

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65

1dki 1dl5 1dnp 1dqs 1e0c 1el9 1ecf 1eej 1eg7 1et0 1eu1 1su4 1f6d 1f75 1f7l 1f7u

A A A A A A A A A A A A A A A A

66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98

1fft 1foh 1fr2 1fui 1g0d 1g24 1g72 1g8f 1ga8 1gpj 1gpm 1gpr 1gq8 1gsa 1gt7 1h3i 1h4g 1h54 1hfe 1hr6 1hrk 1i19 1i6p 1i78 1i8d 1i8t 1inp 1itx 1j09 1jch 1jfl 1jh6 1jhf

F A B A A A A A A A A A A A A A B A M B A A A A A B A A A A A A A

SER47, HIS195 SER59 TRP306, TRP359, TRP382 HIS275 HIS234, GLN231, HIS233, ARG235, THR232 HIS269, LYS348, LYS265, CYS315, THR48 GLY102, CYS1, ASN101 CYS98, TYR100, CYS101, ARG125 LYS1074 LYS159, THR38, GLU193 TYR114, TRP116 ASP351 GLU131, ASP95, GLU117, HIS213 ARG42, ARG33, ARG197, ARG203 LYS62, HIS105 LYS156, HIS162, HIS159 HIS419, LYS362, ASP135, THR211, THR359, SER315, SER299, ASN142, TYR61, THR201, SER145, MET79, ASN124, PHE420, PHE103, GLU286, THR149, HIS284, HIS421, THR204, ASP75, ARG71, TYR288 ASP54, ARG281, TYR289 HIS102, HIS103, GLU100, ARG5 GLU337, ASP361 CYS272, ASP355, HIS332, TYR515 GLU214 ASP297 ARG290 GLN189, ASP130, ASN153 SER48, HIS84 HIS181, GLU183, TYR87, CYS86, GLY59, ASP239 GLY85, HIS68, HIS83, THR66 ASP136, GLN113, GLN135, ASP157 ARG225, LYS160, ARG210 GLU117, GLU171 TYR335, HIS293 GLU184, GLU94 GLU487 LYS237, CYS178 GLU73 GLU343, HIS263, HIS341 GLU311, GLU475, ARG477 ASP44, ARG46 HIS212, ASP85, ASP83, ALA99, ASP210 HIS102, CYS48, MET64, PHE2, SER41 ASP348, ARG278, GLU298, ARG170 LYS37, THR158 GLU204, ASP200 LYS246 ASP510, HIS513, ARG545, GLU517 CYS82, CYS194 HIS42, SER121, MET117, HIS119, TYR124 MET118, GLU152, LYS156, SER119, ASP127

99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140

1jm6 1jms 1k30 1k32 1k4t 1k82 1kl7 1kny 1kyq 1kzh 1l0o 1l1d 1lam 1lba 1lbu 1lci 1ldm 1m6k 1moq 1mpx 1mpy 1muc 1mug 1nf9 1nvm 1nww 1o04 1o8a 1o98 1oe8 1otg 1p3d 1pmi 1pvd 1pym 1qba 1qf6 1qfm 1qh5 1qho 1qi9 1qmh

A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A

141 142 143 144 145 146 147 148 149

1qq5 1qtn 1rtu 1tml 1uaq 1ush 1xva 1zym 2abk

A A A A A A A A A

HIS1239, GLU1243 ASP434 HIS139, ASP144 SER965, HIS746, ASP966, GLY918 HIS632, ARG488, ARG590 GLU2, LYS56, PRO1, ARG258 LYS124 GLU145, LYS149 ASP141 THR204, ASP206, GLY82, LYS203, ARG146 GLU46, ARG105 HIS480, ARG493, CYS495, CYS440, ASP484 LYS262, ARG336, ASP255 TYR46, LYS128 HIS192 HIS245, ARG218, LYS529, THR343 HIS193, ASP166, ARG169 SER67 LYS603, LYS485, GLU488, GLU481 TYR175, HIS340, SER174, TYR82, ASP307 HIS199, HIS246, TYR255 LYS169, LYS167, GLU327 ASN18 ASP38 TYR291, HIS21 TYR53, ARG99, ASP101, ASN55, ASP132 SER302, LYS192, GLU268, GLU399 GLU384, HIS353, HIS513, ALA354, TYR523 SER62, ASP154, ARG261 TYR10 PRO2, PHE35, ARG41 LYS129 GLN111, ARG304, GLU294 ASP28, HIS114, HIS115, GLU477 ASP58, LEU48, GLY47, LYS120 GLU540, ASP539 ARG363 ASP641, SER554, HIS680 ASP58 ASP228, ASP329, GLU256, HIS132 HIS411, HIS418, HIS486, LYS341 HIS309 ARG39, THR12, ASP176, PHE175, ASP8, ASN173, LYS147, ASN115, SER171 GLY350, HIS317, CYS360, ARG258 GLU62, HIS101, HIS41 ASP117, ASP265 GLU64, CYS91, SER89 ARG375, ASP120, ARG410, HIS117, ARG379, ASN116 GLU15 HIS189, THR168 ASP138, LYS120

150 151 152 153 154 155 156 157 158 159 160 161 162 163 164

2apr 2bbk 2pgd 2pia 3mdd 7odc 1dl2 1sox 1cef 2w0w 1xje 2vya 1dyu 1pnf 1q23

A L A A A A A A A A A A A A A

THR221, SER38, ASP35, ASP218 TYR119, ASP76, THR122, TRP108, ASP32 ASN187, LYS183, GLY130, GLU190 CYS199, ASN44, SER58, GLU223 GLU376 GLU274, LYS69, HIS197 ARG136, GLU435, ASP275, GLU132 ARG138, TYR322 ASN161, SER62, LYS65, TYR159, HIS298 ARG18 CYS322, CYS333, ASN320, GLU324, LYS40 LYS142, SER218, ILE238, SER241, GLY240, GLY239, SER217 ASP383 ASP60, GLU206 ASP197, HIS193, ARG18


Macie-254 dataset (254 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

PDB 12as 13pk 1a0i 1a26 1a4s 1a7u 1adn 1afr 1afw 1ah7 1ako 1al6 1alk 1amo 1aq2 1auk 1b3r 1b57 1b6b 1b6t 1ba3 1bc2 1bg0 1bmt 1bob 1brw 1bs1 1bsz 1bt3 1btl 1bwp 1bxk 1bzy 1c0p 1c9u 1ca2 1cdg 1cg6 1chm 1cju 1ct9 1ctt 1d0s 1d4a 1d6m 1d8c 1daa 1dci 1dd8

Chain A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B A A A A A A A A A

Catalytic site residues ASP46, ARG100, GLN116 ARG39, LYS219, GLY376, GLY399 LYS34, LYS238, LYS240 TYR907, GLU988 ASN166, GLU263, CYS297 ASP228, HIS257, SER98, MET99, PHE32 CYS38 TRP62, HIS146, THR199, ASP228 CYS125, HIS375, CYS403, GLY405 ASP55 ASN7, ASP151, ASN153, ASP229, HIS259 SER244, HIS274, HIS320, ASP375 SER102, ARG166 SER457, CYS630, ASP675 HIS232, LYS254, ARG333 ASP281, SER150, LYS123, LYS302, HIS125, HIS229, ARG73 HIS54, ASP130, LYS185, ASP189, ASN190, CYS194, HIS300, SER360 ASP109, GLU182, ASN286 SER97, LEU111, HIS122, LEU124, TYR168 ARG91, LYS42, HIS18, SER129 THR343, LYS443, LYS529 ASP90, ASN180 ARG126, GLU225, ARG229, CYS271, THR273, ARG280, ARG309 HIS759, ASP757, SER810 GLU255 HIS82, ARG168, SER183, LYS187 LYS15, LYS37, SER41 GLY45, GLN50, LEU91, GLU133 PHE261 SER70, LYS73, SER130, GLU166, ALA237 SER47, GLY74, ASN104, ASP192, HIS195 TYR160, LYS164, THR134, ASP135, GLU136 GLU133, ASP134, ASP137 SER1335, ASN1054, GLN1339 HIS144, ASP163, ARG228 HIS64, GLU106, THR199 ARG227, ASP229, GLU257, HIS327, ASP328 ASP220 HIS232, GLU262, GLU358 ARG1029 ALA1, GLY75, LEU50, ASN74, THR322, ALA325 GLU104 GLU317 GLY149, TYR155, HIS161 GLU7, LYS8, TYR328, ARG330 ASP270, GLU272, ARG338, ASP631 TYR31, LYS145, GLU177, LEU201 ASP176, GLU196, ASP204 CYS163, HIS298, LYS328, HIS333, PHE390, PHE392

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92

1dea 1dhp 1di1 1djx 1dl2 1dli 1dnk 1dnp 1do8 1doc 1dpx 1dqs 1dty 1e4e 1e6e 1e6u 1ea0 1ecf 1ef8 1eh6 1et0 1eug 1ey3 1eyq 1ezf 1f2v 1f61 1f7u 1fbx 1fcb 1fua 1fui 1fva 1fwj 1g72 1g8f 1ggt 1gim 1gog 1gpb 1gpm 1gsa 1gtk

A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C A A A A A A B A A

93 1gu1 94 1gzg 95 1h1z

A A A

96 97 98 99

A A L A

1h3b 1h3i 1hfe 1hpl

ASP72, ASP141, HIS143, GLU148 LYS161, TYR133, ILE203 TYR92, PHE112, PHE178, LYS206, TRP333 HIS311, ASN312, HIS356, GLU390 GLU132, ARG136, ASP275 THR118, GLU145, LYS204, ASN208, CYS260, ASP264 TYR76, GLU78, HIS134, ASP212, HIS252 GLU274, TRP277, ASN341 TYR112, ARG165, LYS183, ASP278, ASN421 HIS72, TYR201, PRO293, LYS297, TYR385 ASP52, GLU35 LYS152, LYS250, GLU260, ARG264, ASN268, HIS275 ASP245, TYR17, TYR144, LYS274 HIS99, VAL19, GLY311, ARG290, TYR315, LYS22, GLU250, HIS244 HIS55, ASP159, ILE376, THR377 TYR136, LYS140, SER107, SER108, CYS109, HIS179 CYS1, ASN231, GLY232 CYS1, ASN101, GLY102, GLY27, TYR258 HIS66, GLY110, TYR140 GLU172, HIS146, CYS145, TYR114, ASN137 THR38, LYS159, GLU193 PHE77, TYR66, HIS187 GLU144, GLU164, GLY141, ALA98 THR48, TYR106 TYR171, ARG228, ARG218, PHE288 HIS43 SER315, SER317, HIS193, CYS191, ARG228, HIS180 HIS159, LYS156, HIS162 HIS112, HIS179 TYR254, ASP282, HIS373 GLU73 GLU337, ASP361 CYS72, TYR103, GLU115, TYR155, CYS218, CYS227 ASP221, ASP360, HIS219, HIS320, ARG336 ASP297 ARG197, THR196, HIS201 TRP279, CYS314, HIS373, ASP396, TYR560 ASP13, HIS41, GLN224, LYS16 TYR495, HIS581, TYR272, HIS496, CYS228 LYS680, HIS377 LYS381, ASP239, GLU183, HIS181, CYS86, GLY59, TYR87 LYS160, ARG210, ARG225 ASP84, LYS83, ARG131, ARG132, CYS242 PRO15, ASN16, ARG23, TYR28, ASN79, ALA82, GLU104, HIS106, ARG113 LYS205, LYS260 ASP178, ASP38, SER11 ASP376, HIS451, TYR495, PHE365, TYR420, TRP489, TYR609, PHE601, PHE605, TRP169, GLU45 TYR335, TYR245, HIS297, HIS293, TYR305 GLU156, GLU159, CYS178, SER198, LYS237, GLU240, GLU245 SER152, HIS263, ASP176, PHE77, LEU153

100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115

1hs6 1hxq 1hyo 1hzd 1hzy 1idt 1igs 1ile 1ir3 1itq 1ivh 1j09 1j21 1jc5 1jdw 1jfg

A A A A A A A A A A A A A A A B

116 117 118 119 120 121 122

1kc7 1kei 1kq3 1kzl 1l8s 1lcb 1lij

A A A A A A A

123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149

1ljl 1lok 1luc 1lwy 1lxa 1m4l 1m6k 1m9c 1mb9 1mek 1mg5 1mht 1mki 1mla 1mns 1mpy 1muc 1mum 1n1d 1n20 1n62 1nba 1ndp 1nfs 1nzy 1o8a 1odm

A A A A A A A A A A A A A A A A A A A A B A B A A A A

GLU271, ASP375 ASN153, SER161, HIS164, HIS166, GLN168 HIS133, GLU199, ARG237, GLN240, LYS253, GLU364 ALA141, GLY186, GLU189, GLU209 ASP233, HIS254, ASP301 LYS14, LYS74 LYS53, GLU51, LYS110, GLU159, ASN180, SER211 LYS591, LYS594, PRO46, TRP518, TRP558, ASP85, GLN554 ASP1132, ARG1136 HIS152, ASP288 MET135, SER136, GLU254 LYS246 SER173, ARG92 GLU48, GLU141 ASP170, ASP254, HIS303, ASP305, CYS407 TYR93, ARG182, LYS232, ARG304, TYR305, THR96, LEU97, ASP100 ARG92, LYS22, HIS455, ARG337, MET103, GLY101, TYR851, SER764, CYS831 GLU143, TYR157, ASP226, HIS231 HIS255 THR50, SER41, CYS48, THR148, HIS102 GLY30, HIS48, TYR52, TYR73, ASP99 GLU60, TYR146, CYS198, ARG218, ASP221, TRP82 ARG136, ASP318 CYS10, THR11, GLY12, ASN13, SER14, CYS15, ARG16, SER17, CYS82, CYS89, ASP105 GLU151 HIS44, HIS45 LYS249, ASP268 HIS125, GLY143, ASP126 ARG127, GLU270 TRP160, ALA215, SER67, SER115, SER120 ARG55, PHE60, GLN63, ASN102, PHE113, LEU122, HIS126 TYR348, GLU382, LYS443 CYS36 TYR152, LYS156, SER139 CYS81, ARG163, ARG165, GLU119 LYS77, TYR253, TYR201, VAL271 SER92, LEU93, HIS201, ARG117, GLN250, GLN11 LYS164, LYS166, ASP270, HIS297, GLU317 HIS199, HIS246, TYR255 LYS167, LYS169, GLU327 ASP58, CYS123, ARG158, GLU188, ASN210 LYS44, LYS46 TRP323, PHE578, ILE344, VAL452 CYS388, GLU763 ASP51, LYS144, ALA172, THR173, CYS177 HIS122, LYS16, TYR56, ASN119, GLU133 CYS67, GLU116, TRP161, TYR104 PHE64, ALA86, HIS90, GLY114, TRP137, ASP145 HIS353, ALA354, GLU384, HIS513, TYR523 PHE211

150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172

1ofd 1onr 1onw 1os7 1oth 1oya 1p5d 1pfq 1pjb 1pkn 1pq5 1ps1 1ps9 1ptd 1pwh 1pym 1q0n 1q3s 1qfe 1qh5 1qjd 1ql0 1qlh

A A A A A A X A A A A A A A A A A A A A A A A

173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195

1qq5 1qrr 1qum 1rdd 1req 1rhs 1rql 1ru4 1ruv 1ryp 1s6l 1s9i 1sc9 1sdw 1sg4 1sml 1sox 1szd 1ti6 1uag 1ula 1uw8 1v25

A A A A A A A A A I A A A A A A A A A A A A A

196 1v54 197 1v97 198 1vao

A A A

CYS1, ARG31, PHE207, ASN227, GLY228, GLU903, GLN969, LYS972, GLN978 ASP17, GLU96, LYS132, THR156 ASP285 ARG270 ARG141, HIS168, GLN171, ASP263, CYS303, ARG330 HIS191, ASN194, ASN251, TYR196, THR37 LYS118, HIS109, HIS329, ARG20, ARG247 TYR547, SER630, TYR631, ASP708, HIS740 LYS74, TYR93, HIS95, GLU117 ARG119, ARG72, LYS269, THR327 HIS56, ASP99, GLN192, GLY193, ASP194, SER195 PHE76, PHE77, ASN219, TRP308, HIS309 GLU164, TYR166, ARG214, HIS252, GLN339 HIS32, ASP33, ARG69, HIS82, ASP274 LYS41, ALA222, CYS303 ARG159, SER46, LEU48, SER123, ASN122, HIS190 ARG82, ARG92 ASP64, THR97, THR98, ASP393 GLU86, HIS143, LYS170 ASP58 HIS365, GLU378, ARG381, ARG402, HIS504, ARG544 ARG57, HIS89, ASN119, GLU127 SER48, HIS51 ASP8, THR12, ARG39, ASN115, LYS147, SER171, ASN173, PHE175, ASP176 TYR182, LYS186, THR145, HIS183, SER180 GLU261 HIS124 TYR89, HIS244, LYS604, ASP608, HIS610 SER274, VAL251, LYS249, THR252, GLY250, ARG186, ARG248 ASP12, ALA45, MET49, LYS53, HIS56, ARG160 ASN268, LYS273 HIS12, LYS41, HIS119, PHE120, ASP121 THR1, ASP17, ARG19, LYS33, GLY47, SER129, ASP166, SER169 CYS96, ASP99, CYS159 ASP194, ASP221 ASP207, HIS235, SER80, LYS236, THR11 HIS108, GLN170 LEU66, GLY111, GLU136 ASP120, TYR191 TYR322 HIS135, ARG45, PHE44, ASP43, PRO42, ASP118, ASN116 HIS144, ASP174, TYR404 LYS115, ASN138, HIS183 HIS86, GLU89, ASN243 GLU162, ARG92 LYS439, TRP444 ASP91, TRP126, SER156, SER157, HIS240, GLU242, TYR244, SER255, HIS291, THR316, LYS319, ARG438 GLU802, ARG880, GLU1261 TYR108, ASP170, TYR503, ARG504, HIS422

199 200 201 202 203 204 205 206

1vas 1vlb 1vr7 1w1o 1wpo 1xel 1xva 1xx2

A A A A A A B A

207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224

1yq4 1yrc 1yt3 1ytw 1z9h 1ze1 1znb 1zp3 2a84 2adm 2ahj 2b3i 2bbk 2c3m 2c7v 2cpo 2dd5 2eua

A A A A A A A A A A B A L A A A C A

225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241

2f9r 2frv 2gb0 2gmh 2gsa 2gtr 2jcw 2mas 2pan 2pfl 2pz0 2qf7 2qut 2rjr 2sns 2tmd 2toh

A B A A A A A A A A A A A A A A A

242 243 244 245 246 247

2ts1 2vck 3bpt 3csm 3dfr 3kb9

A A A A A A

THR2, ARG22, GLN23, ARG26 GLU869 SER63, GLU62, HIS68, CYS83 HIS105, ASP169, GLU288 SER132, HIS63, HIS157, SER134, ARG165, ARG166 SER124, TYR149, LYS153 GLU15 SER64, TYR150, SER318, GLU272, LYS67, LYS315 PHE130, LEU263, GLU266, GLN251, HIS253, HIS364, ARG408, ARG297 ARG186, ASP251, THR252, CYS357, LEU358, GLY359 ASP155, TYR151 GLU290, ASP356, HIS402, CYS403, ARG409, THR410 TYR107, CYS110, PHE112, CYS113 ASP39, TYR67 ASN193 SER26, GLU28, ASP120, HIS273 HIS44, HIS47, SER196, SER197, ARG198 ASN105, PRO106, TYR108 ARG56 HIS39, HIS85, MET90, CYS82 TRP108, ASP32, ASP76 THR31, GLU64, ARG114, ASN996 ARG14, ASP161, TYR174 CYS29, ASP106, HIS105, GLU183 CYS128, SER132, SER108 LYS420, GLU416, GLU284, LYS190, GLU240 HIS47, HIS12, GLY48, ASP34, ASN252, ASP233, ASP52, TRP230, LYS93 CYS530, ARG463, GLU18, CYS65, CYS533, CYS68, SER486, HIS72 THR48, LYS265, HIS269, CYS315, LYS348 ARG331, THR367, SER82, CYS553, CYS559, CYS556, CYS528 ASP245, LYS273 LEU66, LEU115, ASP146 HIS63, ARG143 ASP10, ASN168, HIS241 VAL51, LEU421, LEU476, ILE479, VAL25 TRP333, CYS418, CYS419, GLY734 ASP239, HIS17, HIS59, ARG18, LYS121 ASP549, ASP655 LYS146, SER300, TYR363, ASP33, LYS229, GLU187, GLU189 TYR63, GLY70 ARG35, GLU43, ARG87 TYR169, HIS172, CYS30 HIS331, SER395 THR40, HIS45, HIS48, LYS82, ARG86, GLN173, LYS230, LYS233, THR234, ASP194 ASP105, ASP206 GLY98, GLY146, GLU169, ASP177 ARG16, ARG157, LYS168, GLU198, GLU246 TRP21, ASP26, THR116 PHE198, PHE95, PHE96, ARG338

248 3pva 249 5cox

A A

250 251 252 253 254

A A A A A

5eat 5fit 7atj 7enl 9pap

CYS1, ASN175, TYR82, ARG228 GLN203, HIS207, TYR385 ARG264, ARG441, THR401, THR402, THR403, TYR527, ASP525, TYR520, ASP444, TRP273 GLN83, HIS96, HIS98 HIS42, ARG38, ASN70 GLU211, LYS345, GLU168, LYS396 HIS159, ASN175, GLN19


csalit-688 dataset (688 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

PDB 135l 1a0j 1a16 1a2t 1a41 1a4i 1a4l 1a4y 1a65 1a69 1a6d 1a79 1a8h 1a8q 1a8s 1a95 1aam 1ab4 1ab8 1abr 1agm 1agy 1aj0 1aj8 1ak0 1akd 1akm 1ald 1am2 1amp 1amy 1aop 1apx 1aq0 1aql 1ar1 1arz 1ast 1asy 1at1 1aug 1aui 1auo 1avq 1aw8 1ax4 1ay4 1azw 1azy

Chain A A A A A A A B A A B D A A A A A A A A A A A A A A A A A A A A D B A A A A A A A A A B E A B A B

Catalytic site residues ASP52, GLU35 ASP102, GLY193, HIS57, SER195 GLU383, HIS243, HIS350, HIS361 ARG35, ARG87 ARG223, HIS265, LYS167, TYR274 GLN100, LYS56 ASP295, GLU217, HIS238 HIS114, HIS13, LYS40 CYS452, HIS451 ARG217, ASP204 ASP391, ASP62, THR95, THR96 HIS125, LYS156, TYR115 LYS297, LYS300 ASP223, HIS252, MET95, SER94, TRP28 ASP224, HIS253, SER94, THR95, TRP28 ASP88, ASP89, ASP92 ASP223, LYS258, TRP142 ARG32, HIS78, TYR122 ARG1029 ARG167, GLU164 GLU179, GLU400, TRP120 ASP175, GLN121, HIS188, SER120, SER42 ARG255, LYS221 ASP312, HIS223, HIS262, SER193 ARG48 ASP251, THR252 ARG106, ARG319, ASP231, CYS273, GLN136, HIS133 ASP33, GLU187, GLU189, LYS146, LYS229, SER300, TYR363 ASN198, ASN74, HIS197, HIS75, SER1, THR72 GLU151 ASP179, ASP289, GLU204 ARG153, ARG83, CYS483, LYS215, LYS217 ARG38, ASN71, HIS42 GLU232, GLU280, GLU288, LYS283 ALA108, ALA195, ASP320, GLY107, HIS435, SER194 GLU278, LYS354 HIS159, LYS163 GLU93, TYR149 ARG325, ARG531, ASP342 ARG105, ARG54, HIS134, LYS84, THR55 ARG91, CYS144, GLU81, HIS168 ARG122, ARG254, ASP121, HIS151 ASP168, GLN115, HIS199, LEU23, SER114 LYS131 TYR58 ASP133, HIS458, TYR72 ASP222, LYS258, TRP140 ASP266, GLY43, HIS294, SER110, TRP111 ARG171, HIS85, LYS190

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101

1b04 1b2m 1b2r 1b5d 1b5q 1b65 1b66 1b6g 1b73 1b7y 1b8f 1b8g 1b93 1b9h 1bbs 1bd3 1be1 1bf2 1bfd 1bg6 1bgl 1bh2 1bhg 1bib 1bix 1bjo 1bjp 1bo1 1bol 1boo 1bou 1bp2 1bqc 1brm 1bs0 1bs4 1bs9 1bt1 1bu7 1bvv 1bvz 1bwd 1bwl 1bwz 1bxr 1bya 1bzc 1c0k 1c17 1c2t 1c3j 1c4t

B A A A A E B A A A A A B A B A A A A A H A A A A A B B A A B A A A A C A B B A B B A A D A A A L A A C

ALA114 ARG77, GLU58, HIS40, HIS92, PHE100, TYR38 ALA301, SER80 ASP179, CYS148, GLU60 GLU62 ASN218, GLY289, SER250, SER288, TYR146 CYS42, GLU133 ASP124, ASP260, HIS289 ASP7, CYS178, CYS70, SER8 ALA314, ARG204 GLU414, TYR280 ASP230, LYS273, TYR145 ASP101, ASP71, ASP91, GLY66, HIS19, HIS98 ASP159, LYS188, PHE88 ASP215, ASP32, SER35 ARG137, ASP235, THR141 ASP14, HIS16 ASP375, ASP510, GLU435 GLU28, HIS281, HIS70 ASP297, HIS202 GLU461, GLU537 ARG178, GLN204, GLU43, THR181 GLU451, GLU540, TYR504 ARG118, ARG317, LYS183 ASP210, ASP283, HIS309, TYR171 ASP174, LYS198, TRP102 PHE50, PRO1 ASP278, LYS150 GLU105, HIS109, HIS46 ASP96, PRO54, SER53 HIS195 ASP99, GLY30, HIS48 ASN127, GLU128, GLU225, HIS196, TYR198 CYS135, GLN162, HIS274 ASP204, GLU175, HIS133, LYS236 GLN1050, GLU1133, GLY1045, LEU1091 ASP175, GLN91, HIS187, SER90, THR13 GLU236 CYS400, PHE393, THR268 GLU172, GLU78 ASP325, ASP421, GLU354, TRP356 ARG127, ASP108, ASP179, ASP229, CYS332, HIS227, HIS331 ASN191, HIS194, THR37, TYR196 CYS217, CYS73, GLU208, HIS159 CYS269, HIS353 ASP101, GLU186 ARG221, ASP181, CYS215, SER222 SER1335 ASP61 ASN106, ASP144, HIS108, SER135 ASP100, GLU22 HIS375, THR323

102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122

1c4x 1c4z 1c54 1c82 1cb7 1cb8 1cbg 1cbx 1cd5 1cel 1cev 1cf2 1cfr 1cg2 1cgk 1chd 1chk 1ci8 1cjy 1ck7 1cl1

A A A A B A A A A A B R A A A A A A A A A

123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152

1cm0 1cmx 1cns 1coy 1cqg 1cqq 1ctn 1cv2 1cvr 1cw0 1cwy 1cz0 1cz1 1czf 1d1q 1d2r 1d2t 1d3g 1d4c 1d5r 1d6o 1d8h 1d8t 1dak 1db3 1dbf 1dco 1ddj 1de3 1de6

A A A A A A A A A A A A A A B A A A A A A A A A A A A B A A

ASP235, HIS263, SER110 ARG506, ASP607, CYS820, GLU539, GLU550, HIS818 ARG65, GLU54, HIS85 ASN349, HIS399, TYR408 GLU171 ARG288, HIS225, TYR234 ASN324, GLU183, GLU397 ARG127, GLU270 ASP141, ASP72, GLU148, HIS143 ASP214, GLU212, GLU217, HIS228 ASP126, GLU271 CYS140, HIS219 LYS190 ASP141, GLU175, GLU176, GLU200, HIS112, HIS385 ASN336, CYS164, HIS303, PHE215 ASP286, HIS190, MET283, SER164, THR165 ASP40, GLU22, THR45 LYS78, SER75, TRP348, TYR181, VAL351 ASP549, GLY197, GLY198, SER228 ALA404 TYR111 CYS574, GLU570, ILE571, ILE637, LEU606, PHE563, PHE568, TYR640, VAL572 ASP181, CYS90, GLN84, HIS166 GLU67, GLU89 ASN485, GLU361, HIS447 ALA35, CYS32 CYS147, GLU71, GLY145, HIS40 GLU315 ASP108, GLU132, HIS272, TRP109 CYS244, GLU152, GLY212, HIS211 ASP97, HIS69 ASP293, ASP395, GLU340 ARG61, CYS105, HIS98 GLU192, GLU292 ASP180, ASP201, ASP202, HIS223 ALA13, ARG19, ASP132, SER20 LYS192, LYS195 ARG183, ASP193, HIS150, HIS189 LYS255, PHE149, SER215, THR218 ARG401, ARG544, GLU377, HIS503, HIS504 ARG130, ASP92, CYS124 ASP37, ILE56, TYR82 ARG393, LYS409, LYS456 ASP21 LYS15, LYS37, SER41, THR11 GLU134, LYS160, THR132, TYR156 ARG90 GLU58, GLU81, HIS62, HIS63, HIS80 ALA741, ASP646, HIS603 GLU96, HIS137, HIS50 ASP302, HIS270, LYS236

153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204

1dek 1dgk 1dhf 1dhr 1dii 1din 1dio 1diz 1dj0 1dj1 1djl 1dki 1dl5 1dmu 1do6 1dod 1dpg 1ds2 1dub 1dup 1dve 1dwo 1dxe 1dzr 1e0c 1e19 1e1a 1e2a 1e2t 1e3v 1e5q 1e7l 1e7q 1e94 1eb6 1ebf 1ec9 1ecl 1eej 1eh5 1ei5 1els 1emd 1eq2 1esc 1eso 1eu1 1euu 1euy 1evy 1ex1 1exn

A N A A A A L A B A B D A A B A B E E A A B A A A B A A A A H B A D A A A A A A A A A A A A A A A A A A

ARG68, HIS206 ASP657 GLU30, LEU22 LYS150, TYR146 ARG474, GLU380, HIS436, TYR473 ASP171, CYS123, HIS202, ILE37, LEU124 ASP335, GLN296, GLU170, HIS143 ASP238, TRP272, TYR222 ASP60 ALA48, HIS52, TRP191 ARG925, TYR1006, TYR890 HIS195, SER47 SER59 LYS144 GLU14, LYS15 TYR201, TYR385 ASP177, HIS240 ASP102, GLY193, HIS57, SER195 ALA98, GLU144, GLU164, GLY141 ASP90, ASP92 ARG136, ASP140, GLY139, GLY143, HIS25, THR135, TYR58 ASP208, HIS236, SER80, THR11 ARG75, HIS50 ASP170, HIS63 ARG235, GLN231, HIS233, HIS234, SER236, THR232 LYS131, LYS215, LYS277 GLU37, HIS287 GLN80, HIS78, HIS82 ARG64, CYS69, GLU39 ASP100, ASP40, TYR16 ASP126 GLU65, HIS41, HIS43 LYS140, ALA107, TYR136, HIS179, CYS109 GLY45, LYS33, SER124, THR1 GLU129, TYR106 ASP219, LYS223 ASN237, HIS339, LYS205, LYS207 ARG321, GLU9, TYR319 ARG125, CYS101, CYS98, TYR100 ASP233, GLN116, HIS289, MET41, SER115 ASN155, HIS287, LYS65, SER62, TYR153 HIS159, LYS396 ASP150, HIS177 LYS178, SER116, TYR140 ASN106, GLY66, HIS283, SER14, TRP280 HIS61 TRP116, TYR114 ASP92, GLU260, TYR370 ARG260, GLU34, LYS270 LYS210, THR267 ASP285, GLU491 ARG86, LYS83

205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221

1exp 1eyi 1eyp 1ez1 1ez2 1f2d 1f48 1f6d 1f75 1f7l 1f8m 1f8r 1f8x 1fa0 1fc4 1fcq 1ff3

A A A B A A A A A A A A A A B A A

222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254

1fft 1fgh 1fgj 1fhl 1fiq 1fnb 1foa 1foh 1fps 1fq0 1fr2 1fr8 1fro 1fwk 1fy2 1g0d 1g24 1g64 1g6t 1g79 1g8o 1g8p 1g99 1ga8 1gal 1gcb 1gcu 1gdh 1ge7 1geq 1glo 1goj 1gp1

A A A A C A A A A A B A A D A A A A A A A A A A A A A A B A A A A

ASN169, ASP235, GLU127, GLU233, HIS205 ASP68, ASP74, GLU98 LYS97, THR48, TYR106 ARG362, ASP286, GLY162, SER160, THR287 ASP233, ASP301, HIS254 LYS51, TYR295, TYR269 GLY18, LYS21 ARG215, ASP95, GLU117, GLU131, HIS213, HIS246 ASP29, HIS46 HIS105, LYS62 ARG228, CYS191, HIS180, HIS193 HIS223, LYS326 ASP72, ASP92, GLU98, TYR7 LYS215 HIS213, LYS244 ASP111, GLU113, TRP301, TYR184, TYR227 CYS198, CYS206, GLU94 ARG71, ASN124, ASN142, ASP135, ASP75, GLU286, HIS284, HIS419, HIS421, LYS362, MET79, PHE103, PHE420, SER145, SER299, SER315, THR149, THR201, THR204, THR211, THR359, TYR288, TYR61 ARG447, ARG644, ASP100, ASP165, HIS101, SER642 ASP267, HIS233, HIS268, TYR334, TYR467 ARG45, GLU136, GLU246 ARG880, GLU1261, GLU802 CYS272, GLU312, SER96 ASP291 ARG281, ASP54, PRO364, TYR289 ARG126, PHE253 ARG49, GLU45, LYS133 ARG5, GLU100, HIS102, HIS103 ASP252, ASP318, GLU317 GLU172, GLU99 THR183 ALA121, GLU192, GLY88, HIS157, SER120 ASP355, CYS272, HIS332, TYR515 GLU214 LYS41, THR43 ASP313, GLU341, HIS385, LYS411 ARG197 GLU317 ARG289 ARG241, ARG91, ASP148, GLY212, SER10 ASP130, ASP188, GLN189 HIS516 ASN392, CYS73, GLN67, HIS369 ARG171, GLU123, GLU126, GLU96, SER170, TYR97 GLU269, HIS287 GLU118, TYR133 ASP47, GLU36, TYR161 ASN184, GLN19, HIS164, SER25 GLY238 GLN80, TRP158

255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306

1gp5 1gpa 1gpj 1gpr 1gq8 1gqg 1gt7 1gtp 1guf 1gxs 1gz6 1h19 1h4g 1h54 1h7a 1h7o 1h7x 1hdh 1hka 1hpm 1hqc 1hr6 1hr7 1hrd 1hrk 1hti 1hto 1hv9 1hy3 1hzf 1i19 1i1e 1i1i 1i6p 1i78 1i8d 1i8t 1i9a 1idj 1ig8 1im5 1ima 1iph 1it4 1itx 1iu4 1iyd 1j00 1j2u 1j49 1j53 1j70

A D A A A C P S B A D A B B A A D A A A A A H A A A X B A A B A P A A A A B A A A A A A A D B A A A A C

LYS213 ARG569, LYS568, LYS574, THR676 HIS84, SER48 HIS68, HIS83, THR66 ASP136, ASP157, GLN113, GLN135 GLU73 GLU117, GLU171 HIS112, HIS179 TYR79 SER158, TRP270 LYS168, TYR164 GLN271, GLU296, TYR383 GLU184, GLU94 GLU487 ALA580, ASN311, CYS290, CYS79, GLU446 LYS210, LYS263 ALA671 ARG55, ASP317, HIS115, HIS211, LYS113, LYS375 ARG82, ARG92 LYS71 ARG205, THR146 ASP65 GLN73 ASP165, LYS125 ARG164, ASP340, GLU343, GLU347, HIS263, TYR165 ASN11, GLU165, HIS95, LYS13 ARG339, ASP50, GLU327 ARG18 HIS107, LYS47, SER137 CYS991, GLN994 ARG477, GLU311, GLU475 ARG369, GLU267, TYR372 GLU503, TYR613 ARG46, ASP44 ALA99, ASP210, ASP83, ASP85, HIS212 CYS48, HIS102, MET64, PHE2, SER41 ARG170, ARG278, ASP348, GLU298 CYS1067, GLU1087, GLU1116, TRP1161 ARG176, ARG236, ASP154, LYS239 ARG173, ASP211, SER158 ALA129, ASP10, CYS133, LYS94 GLU70, THR95 ASN201, HIS128, HIS392 ASP85, HIS64 ASP200, GLU204 ASP255, CYS64, HIS274, LYS269, TRP272 LYS159 ASN73, ASP154, GLY44, HIS157 GLU122, HIS178 ARG236, ASP260, GLU265, HIS297 GLU14, GLU61, HIS162 ARG197, HIS201, HIS204

307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358

1j79 1j7g 1jch 1jen 1jfl 1jh6 1jhf 1jkm 1jm6 1jms 1jnr 1joa 1jof 1jrp 1js4 1jxh 1k0w 1k30 1k32 1k4l 1k4t 1k82 1kae 1kas 1kcz 1kdg 1kfu 1kim 1kl7 1knp 1kny 1kp2 1kqc 1kra 1ksj 1kws 1kyq 1kyw 1kzh 1l0o 1l1d 1l1l 1l1r 1l6p 1l7d 1l7n 1l7q 1l8t 1l9x 1lam 1lba 1lbu

B A C A A A A A B A C A E D B B A A D A A D A A A A L A A A A A C C A A A F A B B A A A D B A A D A A A

ASP250 GLN78, PHE79, THR80 ARG545, ASP510, GLU517, HIS513 CYS82 CYS194, CYS82 HIS119, HIS42, MET117, SER121, TYR124 ASP127, GLU152, LYS156, MET118, SER119 ASP308, HIS338, SER202 GLU1243, HIS1239 ASP434 ARG265, ASN74, ASP361, GLU141, HIS398, SER449, TRP234 ARG303, HIS10 ARG196, ARG274, GLU212, HIS148 ARG310, GLU730 ASP55, ASP58, GLU424 GLY210, LYS176 ASN120 ASP144, HIS139 ASP966, GLY918, HIS746, SER965 ASP41, ASP99, CYS66, GLU174, HIS136, TYR94 ARG488, ARG590, HIS632, LYS532 ARG258, GLU2, LYS56, PRO1 GLU326, HIS327 CYS163, GLU314, HIS303, HIS340, LYS335, PHE400 HIS194, LYS331 ASN732, HIS689 ASN286, CYS105, GLN99, HIS262, TRP288 ARG163, ARG220, ARG222, GLU225, GLU83, LYS62 LYS124 ARG290, HIS351, LEU386 GLU145, LYS149 ARG106, ASP135 LYS14, LYS74 ARG336, ASP221, HIS219, HIS320 GLN70 GLU281 ASP141 HIS269 ARG146, ASP206, GLY82, LYS203, THR204 ARG105, GLU46 ARG493, ASP484, CYS440, CYS495, HIS480 CYS119, CYS408, CYS419, GLU410 ARG63, GLU100 ASP68, CYS103, CYS109, PHE70, TYR42, TYR71 ARG1327, ASP1335, GLN1332, SER1338 ASP511, ASP513, ASP671, GLY600, LYS644, PHE512 ALA117, ASP259, HIS287, TRP166, TYR118, TYR44 ASP190, LYS44 CYS110, HIS220 ARG336, LYS262 LYS128, TYR46 ASP194, HIS192, HIS195, TYR189

359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410

1lci 1lio 1lml 1lnh 1ltq 1lvh 1lws 1lz1 1m21 1m54 1mas 1mbb 1mdr 1mfp 1mhy 1mj9 1mka 1mlv 1mok 1moq 1mpx 1mqw 1mrq 1mt1 1mt5 1mud 1mug 1mvn 1myr 1n29 1n2c 1n2t 1n5w 1nbf 1ndh 1ndi 1nf9 1nhx 1nid 1nir 1nkk 1nln 1nlu 1nml 1nmw 1nn4 1nsf 1nsj 1nsp 1nvm 1nvt 1nw9

A A A A A A A A B B A A A B D A A C D A A A A L A A A A A A F A B B A B A A A B A A A A A A A A A A A B

ARG218, HIS245, LYS529, THR343 ARG136, ASP318 GLU265 ASN713 ARG126, ASP165, ASP35, LYS15 LYS145, SER114 LYS301, LYS403 ASP53, GLU35 LYS123, SER202, SER226 LYS119 ASN168, ASP10, HIS241 ARG159, GLU325, SER229 ASP270, GLU317, HIS297, LYS166 LYS1163, TYR1156 CYS151, THR213 GLU338, SER304 ASP84, CYS80, GLY79, HIS70, VAL76 TYR287 CYS82, CYS87, HIS137, LEU78, PHE501 GLU481, GLU488, LYS485, LYS603 ASP307, HIS340, SER174, TYR175, TYR82 ARG64, GLU142 ASP50, HIS117, LYS84, TYR55 GLU109 GLY239, GLY240, ILE238, LYS142, SER217, SER218, SER241 ASN138, GLU37 ASN18 HIS90, SER175 ARG95, ASN328, GLN187, GLU409, SER190, TYR330 ASP91, GLY29, HIS47 ASP129, LYS10 ALA199, ALA223, ARG360, ASP197, GLN200, HIS114 ARG387, CYS388, GLN240 ASN218, ASP481, CYS223, HIS464 TYR65 HIS343, SER554 ASP38 ARG405, HIS264 ASP98, HIS255 HIS327, HIS369 ARG165, HIS157, HIS63, SER132 CYS122, GLN115, GLU71, HIS54 ASP170, ASP84, GLU80, SER287 GLU114 CYS113, HIS157, HIS59 ARG137, ASP9, CYS66, HIS10 LYS549, LYS631, LYS708 ASP126, CYS7 ASN119, LYS16 HIS21, TYR291 ASP102 ARG178, CYS287, GLY238, HIS237

411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462

1nww 1o04 1o98 1o9i 1oac 1oas 1oba 1odt 1oe8 1ofg 1og1 1ogo 1oh9 1ohh 1ohv 1oj4 1ok4 1okg 1opm 1or8 1ord 1oro 1otg 1oxa 1oyg 1ozh 1p1x 1p3d 1p4n 1p7m 1pa9 1pad 1pbg 1pd2 1peg 1pfk 1pgs 1pii 1pix 1pj5 1pja 1pjh 1pjq 1pma 1pmi 1pnl 1pnt 1pow 1pp4 1psd 1pud 1pvd

A C A A A B A C A B A X A C D A J A A A A A A A A D B A A A A A A A A A A B A A B B N A B A B A A A B

ARG99, ASN55, ASP101, ASP132, TYR53 GLU268, GLU399, LYS192, SER302 ARG261, ASP154, SER62 GLU178 ASP383 LYS41, SER272 ASP10, ASP182, ASP92, GLU94 ALA181, ASP269, GLN182, HIS298 TYR10 LYS129, TYR217 ARG184, GLU159, GLU189, SER147 ASP376, ASP395 GLY11, GLY45, LYS217, LYS8 GLN208, LYS175, LYS209 ASP298, LYS329, PHE189 ASP141, LYS10 ASP24, LYS177, TYR146 ASP61, HIS75, SER255 GLN170, HIS108, HIS242 GLU144, GLU153 ASP316, HIS223, LYS355 LYS103 ARG41, PHE35, PRO2 GLU360, SER246 ASP247, ASP86, GLU342 MET394, MET422 ASP1102, LYS1167, LYS1201 LYS129 ARG211, ASP108, GLU319, LYS36 GLU38, TRP46, TYR16 ARG247, ASP194, CYS241, THR248 ASN175, CYS25, HIS159 GLU160, GLU375 2 ARG14, TRP104, TYR8 TYR178, TYR283 ARG171, ARG72, ASP127, GLY11, THR125 ASP60, GLU206 ASN184, GLU163, GLU53, LYS114, LYS55, SER215 ALA457, GLY194, ILE417, VAL151 ASP552, HIS225, TYR259 ASP228, GLN112, HIS283, LEU45, SER111 ALA70, GLU158, LEU126 ASP248, LYS270, MET382 GLY80, LYS66, SER167, SER35 ARG304, GLN111, GLU294 ALA69, ASN241, SER1 ARG18, ASP129, CYS12, CYS17 ARG264, GLU483, PHE479 ASN74, ASP192, GLY42, HIS195, SER9 GLU269, HIS292 ASP102 ASP28, GLU477, HIS114, HIS115

463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514

1pvi 1pwv 1pyl 1pz3 1q18 1q3n 1q3q 1q6l 1q6x 1q91 1qam 1qaz 1qb4 1qba 1qcn 1qd1 1qe3 1qf6 1qfl 1qfm 1qfn 1qgn 1qgx 1qh9 1qhf 1qhg 1qho 1qi9 1qje 1qk2 1qmh 1qol 1qrg 1qtn 1qv0 1qwn 1qx3 1qz9 1r16 1r1j 1r30 1r44 1r4f 1r4z 1r6w 1r76 1ra0 1ra2 1rba 1rbl 1rbn 1rgq

B B B A B A A B B A A A A A A A A A A A A H A A B A A B A B B H A A A A A A B A B B A A A A A A A A A B

LYS70 GLU687, TYR728 ARG67, GLU56, HIS86 GLU175 ASP100 HIS202 ASP393, ASP64, THR97, THR98 ARG139, GLU112, HIS136, ILE37, LYS64, THR36 HIS334, PRO108, SER550, TYR95 ASP41, ASP43 ASN101, GLU59, GLY38 ARG239, ASN191, TYR246 ARG396, ARG581, ARG713 ASP539, GLU540 ARG237, GLN240, GLU199, GLU364, HIS133, LYS253 HIS82 GLU310, HIS399, SER189 ARG363 CYS378, HIS348 ASP641, HIS680, SER554 ARG8, GLY10, LYS18, TYR13, TYR72 ASP236, LYS261, TYR163 ASP294, ASP49, THR147 ARG41, ASP10, ASP180, SER118 ARG59, GLU86, HIS181, HIS8 ARG610, GLU224, LYS37 ASP228, ASP329, GLU256, HIS132 HIS411, HIS418, HIS486, LYS341 PHE211 ARG174, ASP175, ASP221, TYR169 HIS309 ALA51, ASP163, HIS148 ASN202, GLN75, GLU62, GLU84 ARG258, CYS360, GLY350, HIS317 HIS175, HIS22, TRP92, TYR138, TYR190 ASP204, ASP341 CYS163, GLY122, HIS121 ASP201, LYS227, PHE129 GLU179, GLU98 ARG717, ASP650, GLU584, HIS711 ARG260, CYS53, CYS57, CYS60 ARG71, GLU181 ALA260, ASN186, ASP10, TRP83 ASP133, HIS156, ILE12, MET78, SER77 ARG133, LYS235 ARG307, ASN172 GLN156, GLU217 ASP27, ILE5, ILE94, LEU28, LEU54, MET20, PHE31 ASN192, HIS287, HIS321, LYS166, LYS191 ASP203, HIS294, HIS327, LYS175, LYS177, LYS201 HIS119, HIS12, LYS41, PHE120 ASP84, GLY140, HIS60, SER142

515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566

1rhc 1rk2 1ro7 1roz 1rpt 1rpx 1rtf 1rtu 1rvv 1s20 1s2k 1s3i 1s76 1s95 1s9c 1sca 1ses 1sll 1slm 1sme 1smn 1snn 1snz 1ssx 1stc 1std 1su4 1szj 1t0u 1t7d 1tde 1tdj 1teh 1thg 1tht 1tlp 1tml 1tmo 1tox 1trk 1tyf 1tys 1tz3 1u3f 1u5u 1u7u 1u8v 1uae 1uam 1uaq 1uas 1uch

A D A A A B B A J A A A D A C A B A A A B B B A E A A G A A A A B A A E A A A A M A A B B A C A A B A A

GLU108, HIS39, TRP43 ALA252, ALA253, ASP255, GLY254 ARG129, HIS188, TYR156, TYR162 GLU137, HIS288, LYS329 ARG11, ARG15, ARG79, ASP258, HIS12, HIS257 ASP185, ASP43, HIS41, HIS74 ASP102, GLY193, HIS57, SER195 GLU62, HIS101, HIS41 HIS88 HIS44 GLN53, GLU136 ASP142, HIS106 LYS631 ARG275, ARG400, ASN303, ASP274, HIS304, HIS427 ASP193, GLY216, HIS198, ILE213 ASP32, HIS64, SER221 ARG256, ARG271, ASP265, GLU258, SER261 ASP318, GLU595, TYR713 GLU202 ASP214, ASP34, SER37, THR217 ARG87, ASN119, HIS89 ASN106, ASP30, CYS55, GLU185, SER147, TYR95 GLU307, HIS176 ASP102, GLY193, HIS57, SER195, SER214 ASP166, LYS168, THR201 ASP31, HIS110, HIS85, TYR30, TYR50 ASP351 CYS149, HIS176 ARG223, GLU80, HIS8 LYS145, SER88, SER90 ASP139, CYS135, CYS138 LYS62, SER315 HIS47, THR48 ALA132, ALA218, GLU354, HIS463, SER217 HIS241, SER114 GLU143, HIS231 ASP117, ASP265 SER149 GLU148 HIS263, HIS30 ASP171, GLY68, HIS122, MET98, SER97 ARG166, ASP169, GLU58, SER146, TYR94 ALA250, ASP252, GLY249, GLY251 ARG115 ASN137, HIS67, THR66, TYR193 ASP210 HIS292 ARG397, ASN23, ASP305, CYS115 ASP169 CYS91, GLU64, SER89 ASP130, ASP185 ASP184, CYS95, GLN89, HIS169

567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618

1uf7 1ujn 1uk7 1un1 1uok 1uqr 1uqt 1uro 1ush 1v04 1v0e 1v0y 1vid 1vie 1vnc 1vom 1vq1 1w0h 1w27 1w2n 1wd8 1wgi 1wnw 1x7d 1x9h 1x9y 1xa8 1xff 1xgm 1xik 1xqd 1xqw 1xrs 1xs1 1xtc 1xvt 1xyz 1y9m 1ybq 1ybv 1ycf 1ygh 1yon 1ysc 1yve 1zio 1zm2 1zoi 1zrz 1zym 206l 2a0n

A B A B A J B A A A C A A A A A A A B A A B B A B B C A A A A A B C A A A A B A B A A A L A B B A A A A

ALA171, GLU46, LYS126 ARG224, ASN228, GLU220, HIS235, LYS131, LYS210 ALA103, ASP224, HIS252 ASP87, GLU85, GLU89 ASP199, ASP329, GLU255 ARG107, ARG18, ASN11, GLU98, HIS100, TYR23 ASP361, HIS154 ASP86, TYR164 ARG375, ARG379, ARG410, ASN116, ASP120, HIS117 HIS115, HIS134 ARG596, ARG647, GLU581 ASP202, ASP473, HIS170, HIS448 GLU199, LYS144 GLN67, ILE68, LYS32, TYR69 HIS404, LYS353 ASN233, GLU459, GLY182, GLY457 ASN197, PHE100, PRO198 GLU136, HIS293 PHE400 ARG74 ASP350, ASP473, CYS645, HIS471 ASP117 ASN136, GLY140 ASP228, GLU56 ARG135, GLU203, HIS219, LYS298 ASN360, CYS243, GLN237, HIS340 CYS56 ASN98, CYS1, GLY99 GLU187 TYR122 ASP393, SER286 ALA105, ASP244, GLY37, HIS271, TYR106 LYS144 ALA124, ARG126, GLU138 ARG7, GLU110, GLU112, SER61 ASP169 ASP756, GLU645, GLU754, HIS723 ASP41, GLU241 ASN285 ASN138, LYS182, SER164, TYR178 HIS25, TYR195 GLU173 LYS176 ASP338, HIS397, SER146 GLU496 ARG127, ARG160, ARG171, ASP162, ASP163, LYS13 GLU553 ALA122, ASP227, HIS256, SER97, THR98, TRP31 ASN374, ASP369, LYS371 HIS189, THR168 ASP20, GLU11 ASP11, ASP130

619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669

2a86 2abk 2ace 2acu 2acy 2ag0 2alr 2amg 2apr 2ayh 2bhg 2bif 2bkr 2bmi 2bsx 2bx4 2cnd 2cpu 2dbt 2dhn 2dln 2dor 2dw7 2ebn 2eng 2eql 2esd 2f61 2f9z 2fmn 2fok 2hdh 2hgs 2hi7 2hsa 2isd 2jxr 2lip 2nac 2nlr 2nmt 2oat 2ocp 2pda 2pec 2pgd 2phk 2pia 2plc 2pth 2rnf

B A A A A A A A A A A B A A A A A A C A A B O A A A D A C B A A A B A A A A B A A A C A A A A A A A B

ARG198, HIS44, HIS47, LYS160, MET40, SER196, SER197 ASP138, LYS120 GLU327, HIS440, SER200 ASP43, HIS48, LYS77 ARG23, ASN41 GLN113, GLU50, HIS29 LYS79, TYR49 ASP193, ASP294, GLU219 ASP218, ASP35, SER38, THR221 ASP107, GLU105, GLU109 ALA163, ASP84, HIS46, SER182 ALA256, ARG255, ARG305, ASN262, GLU325, HIS390 ASP119, CYS163, HIS102, TRP103, TRP26 ASN176, ASP86 ASP206 CYS145, HIS41 CYS242, PHE270, THR65 ASN300, ASP197, GLU233 ASN194, GLU147, GLU156 GLU22, LYS100 ARG255, GLU15, GLY276, SER150, TYR216 CYS130, LYS43 ASN55, ASP292, GLU341, HIS322, LYS182, LYS184 ASP130, GLU132 ASP10, ASP121 ASP53, GLU35 ALA250, ASN154, CYS284 CYS342, GLU235, GLU340 CYS27, HIS44, THR21 ASP120, GLU28 LYS469 ASN208, GLU170, HIS158, SER137 ARG125, ARG450, GLY369, SER151 ARG48, CYS104, CYS41, CYS44 HIS185, HIS188, TYR190 GLU341, HIS311, HIS356 ASP215, ASP32, THR218, THR33 ASP264, GLN88, HIS286, LEU17, SER87 ARG284, ASN146, GLN313, HIS332 GLU120 ASN169, LEU171, LEU455, PHE170 ASP263, LYS292, PHE177 ARG142, GLU70 ARG114, ASN996, GLU64, THR31 ARG218, ASP131 ASN187, GLU190, GLY130, LYS183 ASP149, LYS151 ASN44, CYS199, GLU223, SER58 ARG84, ASP278, ASP46, HIS45, HIS93 ASN10, ASP93, HIS20 HIS116, HIS12, LYS40

670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688

2sqc 2tdt 2thi 2tpl 2tps 2xis 2ypn 3cla 3eca 3mdd 3nos 3pca 3r1r 3s8r 4kbp 4mdh 7nn9 7odc 8pch

B A A A B A A A D B B N A B D B A A A

ARG127, ASP374, ASP377, CYS376, GLN262, GLU45, GLU93, HIS451, PHE365, PHE601, PHE605, TRP169, TRP312, TRP489, TYR495 ASP141, GLU169, GLY166 CYS113, GLU241 ARG381, ASP214, PHE123, TYR71 ARG59, LYS159, SER130 ASP57, GLU181, HIS54, LYS183 ARG131, ARG132, ARG149, ARG155, ASP84, CYS242 ARG18, ASP199, HIS195 ASP90, LYS162, THR12, THR89, TYR25 GLU376 ARG187, CYS184, GLU361, TRP356 ARG457, TYR447 ASN437, CYS225, CYS439, CYS462, GLU441 ALA170, GLU624, VAL239, HIS192, ASN413 HIS202, HIS295, HIS296 ASP158, HIS186 ARG220, ARG371, ASP151, GLU277, TYR412A GLU274, HIS197, LYS69 CYS25, GLN19, HIS159


EF_POOL_PW dataset (286 proteins) S.No. PDB 1 12as 2 13pk 3 1a26 4 1a41 5 1a4i 6 1a4s 7 1a4y 8 1a6d 9 1a79 10 1aa6 11 1ab4 12 1adn 13 1ae7 14 1af7 15 1afr 16 1afw 17 1ah7 18 1ak0 19 1akm 20 1ako 21 1alk 22 1am2 23 1aop 24 1apx 25 1apy 26 1aq2 27 1aqf 28 1aui 29 1auk 30 1aw8 31 1b3r 32 1b5q 33 1b65 34 1b6b 35 1b73 36 1b93 37 1bd3 38 1bfd 39 1bg0 40 1bg6 41 1bml 42 1bmt 43 1bo1 44 1bob 45 1bol 46 1bou 47 1brm 48 1brw 49 1bs4

Chain A A A A A A B A A A A A A A A A A A A A A A A A B A A A A B A A A A A A A A A A A A A A A B A A A

Catalytic site residues ASP46, ARG100, GLN116 ARG39, LYS219, GLY376, GLY399 TYR907, GLU988 TYR274, ARG223, HIS265, LYS167 LYS56 ASN166, GLU263, CYS297 HIS13, LYS40, HIS114 THR97, ASP390, THR96, ASP63 LYS156, TYR115, HIS125 ARG333, HIS141, LYS44 TYR122, ARG32, HIS78 CYS69 GLY30, HIS48, ASP99 ARG98, ASP154 THR199, ASP228, TRP62, HIS146 CYS125, HIS375, CYS403, GLY405 ASP55 ARG48 ARG106, HIS133, GLN136, ASP231, CYS273, ARG319 HIS259, ASP229, ASN7, ASP151, ASN153 SER102, ARG166 HIS75, ASN198, ASN74, SER1, HIS197, THR72 ARG83, ARG153, LYS215, LYS217, CYS483 ARG38, HIS42, ASN71 THR183, THR201, THR234, GLY235 HIS232, LYS254, ARG333 ARG72, ARG119, LYS269, THR327, SER361, GLU363 ASP121, HIS151 LYS302, LYS123, HIS229, HIS125, ASP281, SER150 TYR58 ASP130, LYS185, ASP189, ASN190, CYS194 GLU62 ASN218, GLY289, TYR146, SER288, SER250 SER97, LEU111, HIS122, LEU124, TYR168 ASP7, SER8, CYS70, CYS178 HIS19, GLY66, ASP71, ASP91, HIS98, ASP101 THR141, ARG137, ASP235 GLU28, HIS281, HIS70 ARG126, GLU225, ARG229, ARG280, ARG309 ASP297, HIS202 HIS603, ASP646 SER810, ASP757, HIS759 ASP278, LYS150 GLU255 HIS46, GLU105, HIS109 HIS195 CYS135, GLN162, HIS274 HIS82, ARG168, SER183, LYS187 GLY45, GLN50, LEU91, GLU133

50 1btl 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100

1bwd 1bwp 1bzy 1c3j 1c4x 1c4z 1cb8 1cd5 1cdd 1cef 1cf2 1cfr 1cg2 1chd 1chk 1chm 1cjy 1coy 1cqq 1ctt 1cul 1d0s 1d1q 1d4a 1d4c 1d5r 1daa 1dae 1db3 1dbt 1dci 1dco 1dgs 1di1 1dii 1diz 1dj0 1dki 1dl2 1dl5 1dli 1dnk 1dnp 1do8 1dos 1dqs 1dyu 1dzr 1e0c 1e2a

A

SER70, LYS73, SER130, GLU166

A A A A A A A A A A O A A A A A A A A A B A A A A A A A A A A C A A A A A A A A A A A A A A A A A A

ASP108, ARG127, ASP179, HIS227, ASP229, HIS331, CYS332 SER47, GLY74, ASN104, ASP192, HIS195 GLU133, ASP134, ASP137, LYS165, ARG169 GLU22, ASP100 HIS263, SER110, ASP235 GLU550, ARG506, CYS820, HIS818, GLU539, ASP607 HIS225, TYR234, ARG288 ASP72, ASP141, HIS143, GLU148 ASN106, HIS108, SER135, ASP144 ASN161, SER62, LYS65, TYR159, HIS298 CYS140, HIS219 LYS190 GLU175, GLU200, HIS112, ASP141, HIS385, GLU176 SER164, THR165, HIS190, MET283, ASP286 GLU22, ASP40 HIS232, GLU262, GLU358 SER228, GLY198, GLY197, ASP549 GLU361, HIS447, ASN485 HIS40, GLU71, GLY145, CYS147 GLU104 ARG1029 GLU317 ALA13, ARG19, SER20, ASP132 GLY149, TYR155, HIS161 HIS364, ARG401, HIS503, ARG544 ASP92, ARG130, CYS124 LYS145, GLU177, LEU201 THR11, LYS15, LYS37, SER41 THR132, GLU134, TYR156, LYS160 ASP60, LYS62 ASP204, GLU196 HIS62, HIS63, HIS80, ASP89 LYS116, ASP118, ARG196, LYS312 TYR92, PHE112, TRP333, PHE178 TYR95, GLU380, GLU427, HIS436, ARG474 TYR222, TRP272, ASP238 ASP60 SER47, HIS195 GLU132, ARG136, ASP275, GLU435 SER59 THR118, GLU145, LYS204, ASN208, CYS260, ASP264 GLU78, HIS134, ASP212, HIS252 TRP306, TRP359, TRP382 TYR112, LYS183, ASP278 ASP109, GLU182, ASN286 HIS275 ASP383 HIS63, ASP170 HIS234, GLN231, HIS233, ARG235, THR232 HIS78, GLN80, ASP81, HIS82

101 102 103 104 105 106 107 108 109 110 111 112 113 114

1ebf 1ecf 1eej 1ef8 1eg7 1el9 1et0 1eu1 1eug 1eyi 1f6d 1f75 1f7l 1f7u

115 1fft

F

ASP219, LYS223 GLY102, CYS1, ASN101 CYS98, TYR100, CYS101, ARG125 HIS66, GLY110, TYR140 LYS1074 HIS269, LYS348, LYS265, CYS315, THR48 LYS159, THR38, GLU193 TYR114, TRP116 ASP64, HIS187 ASP68, ASP74, GLU98 GLU131, ASP95, GLU117, HIS213 ARG42, ARG33, ARG197, ARG203 LYS62, HIS105 LYS156, HIS162, HIS159 HIS419, LYS362, ASP135, THR211, THR359, SER315, SER299, ASN142, TYR61, THR201, SER145, MET79, ASN124, PHE420, PHE103, GLU286, THR149, HIS284, HIS421, THR204, ASP75, ARG71, TYR288

116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148

A A B A A A A A A A A A A A A A A A A A A B A M A B A A A A A A A

ASP100, HIS101, HIS147, ASP165, HIS167, GLU262, SER642 ASP54, ARG281, TYR289 HIS102, HIS103, GLU100, ARG5 GLU172 GLU73 GLU337, ASP361 CYS272, ASP355, HIS332, TYR515 GLU214 ASP297 ARG290 GLN189, ASP130, ASN153 ASP13, HIS41, GLN224 CYS228, TYR272, TRP290, TYR495 SER48, HIS84 GLY59, CYS86, TYR87, HIS181, GLU183, ASP239 THR66, HIS68, HIS83, GLY85 ASP136, GLN113, GLN135, ASP157 ARG225, LYS160, ARG210 GLU117, GLU171 HIS112, HIS179 TYR335, HIS293 GLU184, GLU94 GLU487 LYS237, CYS178 GLU202, MET219 GLU73 GLU343, HIS263, HIS341 ASP117 CYS160, HIS164, HIS166, GLN168 GLU311, GLU475, ARG477 ASP44, ARG46 HIS212, ASP85, ASP83, ALA99, ASP210 GLU7, LYS8, PHE328, ARG330

1fgh 1foh 1fr2 1fro 1fua 1fui 1g0d 1g24 1g72 1g8f 1ga8 1gim 1gog 1gpj 1gpm 1gpr 1gq8 1gsa 1gt7 1gtp 1h3i 1h4g 1h54 1hfe 1hfs 1hr6 1hrk 1huk 1hxq 1i19 1i6p 1i78 1i7d

A A A A A A A A A A A A A A

149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200

1i8d 1i8t 1inp 1iph 1itx 1ivh 1j09 1jch 1jdw 1jfl 1jh6 1jhf 1jm6 1jms 1k30 1k32 1k4t 1k82 1kas 1kfu 1kl7 1kny 1kr3 1kra 1kyq 1kzh 1l0o 1l1d 1lam 1lba 1lbu 1lcb 1lci 1ldm 1lxa 1m6k 1mas 1mbb 1mek 1mhy 1mla 1moq 1mpx 1mpy 1muc 1mug 1nba 1nf9 1nid 1nsp 1nvm 1nww

A B A A A A A A A A A A A A A A A A A L A A A C A A A A A A A A A A A A A A A D A A A A A A A A A A A A

HIS102, CYS48, MET64, PHE2, SER41 ASP348, ARG278, GLU298, ARG170 LYS37, THR158 HIS128, SER167, ASN201 GLU204, ASP200 GLU254 LYS246 ASP510, HIS513, ARG545, GLU517 ASP254, HIS303, CYS407 CYS82, CYS194 HIS42, SER121, MET117, HIS119, TYR124 MET118, GLU152, LYS156, SER119, ASP127 HIS1239, GLU1243 ASP434 HIS139, ASP144 SER965, HIS746, ASP966, GLY918 HIS632, ARG488, ARG590 GLU2, LYS56, PRO1, ARG258 CYS163, HIS303, HIS340, PHE400 GLN99, CYS105, HIS262, ASN286 LYS124 GLU145, LYS149 ASP103, ASN193 HIS219, ASP221, HIS320, ARG336 ASP141 THR204, ASP206, GLY82, LYS203, ARG146 GLU46, ARG105 HIS480, ARG493, CYS495, CYS440, ASP484 LYS262, ARG336, ASP255 LYS128 HIS192 GLU60, CYS198, SER219, ASP221, ASP257, HIS259 HIS245, ARG218, LYS529, THR343 HIS193, ASP166, ARG169 HIS125 SER67 ASN168, HIS241 ARG159, SER229, GLU325 CYS36, GLY37, HIS38, CYS39 CYS151, THR213 SER92, HIS201, GLN250 GLU481, LYS485, GLU488, HIS504, LYS603 TYR175, HIS340, SER174, TYR82, ASP307 HIS199, HIS246, TYR255 LYS169, LYS167, GLU327 ASN18 ASP51, LYS144, ALA172, THR173, CYS177 ASP38 ASP98, HIS255 ASN119, LYS16 TYR291, HIS21 TYR53, ARG99, ASP101, ASN55, ASP132

201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227

1nzy 1o04 1o8a 1o98 1oe8 1ofg 1otg 1p3d 1pfk 1pjb 1pmi 1pnf 1pnl 1ps1 1pud 1pvd 1pym 1q23 1qae 1qba 1qf6 1qfe 1qfm 1qh5 1qho 1qi9 1qmh

A A A A A A A A A A A A B A A A A A A A A A A A A A A

228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251

1qq5 1qtn 1qum 1r51 1ra2 1rbl 1req 1rpt 1rtu 1sox 1su4 1tml 1tyf 1uae 1uag 1uaq 1ula 1uok 1ush 1vao 1vnc 1xje 1xva 1ytw

A A A A A A A A A A A A A A A A A A A A A A A A

PHE64, HIS90, GLY114, TRP137, ASP145 SER302, LYS192, GLU268, GLU399 GLU384, HIS353, HIS513, ALA354, TYR523 SER62, ASP154, ARG261 TYR10 LYS129, TYR217 PRO2, PHE35, ARG41 LYS129 GLY11, ARG72, THR125, ASP127, ARG171 LYS74, HIS95, GLU117, ASP269 GLN111, ARG304, GLU294 ASP60, GLU206 SER1, ALA69, ASN241 PHE77, HIS309 ASP102 ASP28, HIS114, HIS115, GLU477 GLY47, LEU48, ASP58, LYS120 ASP197, HIS193, ARG18 ARG87, HIS89, ASN119 GLU540, ASP539 ARG363 GLU86, HIS143, LYS170 ASP641, SER554, HIS680 ASP58 ASP228, ASP329, GLU256, HIS132 HIS411, HIS418, HIS486, LYS341 HIS309 ASP8, THR12, ARG39, ASN115, LYS147, SER171, ASN173, PHE175, ASP176 GLY350, HIS317, CYS360, ARG258 GLU261 ARG176, GLN228 ILE5, MET20, ASP27, LEU28, PHE31, LEU54, ILE94 LYS175, LYS177, LYS201, ASP203, HIS294, HIS327 TYR89, HIS244, LYS604, ASP608, HIS610 ARG11, HIS12, ARG15, ARG79, HIS257, ASP258 GLU62, HIS101, HIS41 ARG138, TYR322 ASP351 ASP117, ASP265 GLY68, SER97, MET98, HIS122, ASP171 ASN23, CYS115, ASP305, ARG397 LYS115, ASN138, HIS183 GLU64, CYS91, SER89 HIS86, GLU89, ASN243 ASP199, GLU255, ASP329 ARG375, ASP120, ARG410, HIS117, ARG379, ASN116 TYR108, ASP170, HIS422, TYR503, ARG504 LYS353, HIS404 CYS322, CYS333, ASN320, GLU324, LYS40 GLU15 GLU290, ASP356, HIS402, CYS403, ARG409, THR410

252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286

1zio 1zym 2abk 2acy 2adm 2alr 2apr 2bbk 2cpo 2hdh 2hgs 2jcw 2jqx 2pda 2pfl 2pgd 2phk 2pia 2plc 2thi 2vya 2w0w 3csm 3eca 3kyh 3mdd 3pca 3pep 4kbp 5cox 5enl 5fit 7odc 8tln 9pap

A A A A A A A L A A A A A A A A A A A A A A A A A A M A A A A A A E A

LYS13, ARG127, ARG160, ASP162, ASP163, ARG171 HIS189, THR168 ASP138, LYS120 ARG23, ASN41 ASN105, PRO106, TYR108 TYR49, LYS79 THR221, SER38, ASP35, ASP218 TYR119, ASP76, THR122, TRP108, ASP32 HIS105, GLU183 SER137, HIS158, GLU170, ASN208 ARG125, SER151, GLY369, ARG450 HIS63, ARG143 ASP270, GLU272, ARG338, ASP631 GLU64 TRP333, CYS418, CYS419, GLY734 ASN187, LYS183, GLY130, GLU190 ASP149, LYS151 CYS199, ASN44, SER58, GLU223 HIS45, ASP46, ARG84, HIS93, ASP278 CYS113, GLU241 LYS142, SER218, ILE238, SER241, GLY240, GLY239, SER217 ARG18 ARG16, ARG157, LYS168, GLU246 THR12, TYR25, THR89, ASP90, LYS162 ARG393, GLU433, LYS456, ARG458 GLU376 TYR447, ARG457 ASP32, SER35, TYR75, ASP215 HIS202, HIS295, HIS296 GLN203, HIS207, TYR385 GLU168, GLU211, LYS345, HIS373 GLN83, HIS94, HIS96 GLU274, LYS69, HIS197 GLU143, HIS231 ASN175, GLN19, HIS159


CSAMAC dataset (884 proteins) S.No. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

PDB 12as 13pk 1a0i 1a26 1a4s 1a7u 1adn 1afr 1afw 1ah7 1ako 1al6 1alk 1amo 1aq2 1auk 1b3r 1b57 1b6b 1b6t 1ba3 1bc2 1bg0 1bmt 1bob 1brw 1bs1 1bsz 1bt3 1btl 1bwp 1bxk 1bzy 1c0p 1c9u 1ca2 1cdg 1cg6 1chm 1cju 1ct9 1ctt 1d0s 1d4a 1d6m 1d8c 1daa 1dci 1dd8

Chain A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B A A A A A A A A A

Catalytic site residues ASP46, ARG100, GLN116 ARG39, LYS219, GLY376, GLY399 LYS34, LYS238, LYS240 TYR907, GLU988 ASN166, GLU263, CYS297 ASP228, HIS257, SER98, MET99, PHE32 CYS38 TRP62, HIS146, THR199, ASP228 CYS125, HIS375, CYS403, GLY405 ASP55 ASN7, ASP151, ASN153, ASP229, HIS259 SER244, HIS274, HIS320, ASP375 SER102, ARG166 SER457, CYS630, ASP675 HIS232, LYS254, ARG333 ASP281, SER150, LYS123, LYS302, HIS125, HIS229, ARG73 HIS54, ASP130, LYS185, ASP189, ASN190, CYS194, HIS300, SER360 ASP109, GLU182, ASN286 SER97, LEU111, HIS122, LEU124, TYR168 ARG91, LYS42, HIS18, SER129 THR343, LYS443, LYS529 ASP90, ASN180 ARG126, GLU225, ARG229, CYS271, THR273, ARG280, ARG309 HIS759, ASP757, SER810 GLU255 HIS82, ARG168, SER183, LYS187 LYS15, LYS37, SER41 GLY45, GLN50, LEU91, GLU133 PHE261 SER70, LYS73, SER130, GLU166, ALA237 SER47, GLY74, ASN104, ASP192, HIS195 TYR160, LYS164, THR134, ASP135, GLU136 GLU133, ASP134, ASP137 SER1335, ASN1054, GLN1339 HIS144, ASP163, ARG228 HIS64, GLU106, THR199 ARG227, ASP229, GLU257, HIS327, ASP328 ASP220 HIS232, GLU262, GLU358 ARG1029 ALA1, GLY75, LEU50, ASN74, THR322, ALA325 GLU104 GLU317 GLY149, TYR155, HIS161 GLU7, LYS8, TYR328, ARG330 ASP270, GLU272, ARG338, ASP631 TYR31, LYS145, GLU177, LEU201 ASP176, GLU196, ASP204 CYS163, HIS298, LYS328, HIS333, PHE390, PHE392

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101

1dea 1dhp 1di1 1djx 1dl2 1dli 1dnk 1dnp 1do8 1doc 1dqs 1dty 1e4e 1e6e 1e6u 1ea0 1ecf 1ef8 1eh6 1et0 1eug 1eyq 1ezf 1f2v 1f7u 1fbx 1fcb 1fua 1fui 1g72 1ggt 1gim 1gog 1gpm 1gsa 1gtk 1gu1 1gzg 1h1z 1h3i 1hfe 1hpl 1hs6 1hxq 1hyo 1hzd 1hzy 1idt 1igs 1ile 1ir3 1itq

A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B A A A A A A L A A A A A A A A A A A

ASP72, ASP141, HIS143, GLU148 LYS161, TYR133, ILE203 TYR92, PHE112, PHE178, LYS206, TRP333 HIS311, ASN312, HIS356, GLU390 GLU132, ARG136, ASP275 THR118, GLU145, LYS204, ASN208, CYS260, ASP264 TYR76, GLU78, HIS134, ASP212, HIS252 GLU274, TRP277, ASN341 TYR112, ARG165, LYS183, ASP278, ASN421 HIS72, TYR201, PRO293, LYS297, TYR385 LYS152, LYS250, GLU260, ARG264, ASN268, HIS275 ASP245, TYR17, TYR144, LYS274 HIS99, VAL19, GLY311, ARG290, TYR315, LYS22, GLU250, HIS244 HIS55, ASP159, ILE376, THR377 TYR136, LYS140, SER107, SER108, CYS109, HIS179 CYS1, ASN231, GLY232 CYS1, ASN101, GLY102, GLY27, TYR258 HIS66, GLY110, TYR140 GLU172, HIS146, CYS145, TYR114, ASN137 THR38, LYS159, GLU193 PHE77, TYR66, HIS187 THR48, TYR106 TYR171, ARG228, ARG218, PHE288 HIS43 HIS159, LYS156, HIS162 HIS112, HIS179 TYR254, ASP282, HIS373 GLU73 GLU337, ASP361 ASP297 TRP279, CYS314, HIS373, ASP396, TYR560 ASP13, HIS41, GLN224, LYS16 TYR495, HIS581, TYR272, HIS496, CYS228 LYS381, ASP239, GLU183, HIS181, CYS86, GLY59, TYR87 LYS160, ARG210, ARG225 ASP84, LYS83, ARG131, ARG132, CYS242 PRO15, ASN16, ARG23, TYR28, ASN79, ALA82, GLU104, HIS106, ARG113 LYS205, LYS260 ASP178, ASP38, SER11 TYR335, TYR245, HIS297, HIS293, TYR305 GLU156, GLU159, CYS178, SER198, LYS237, GLU240, GLU245 SER152, HIS263, ASP176, PHE77, LEU153 GLU271, ASP375 ASN153, SER161, HIS164, HIS166, GLN168 HIS133, GLU199, ARG237, GLN240, LYS253, GLU364 ALA141, GLY186, GLU189, GLU209 ASP233, HIS254, ASP301 LYS14, LYS74 LYS53, GLU51, LYS110, GLU159, ASN180, SER211 LYS591, LYS594, PRO46, TRP518, TRP558, ASP85, GLN554 ASP1132, ARG1136 HIS152, ASP288

102 103 104 105 106 107

1ivh 1j09 1j21 1jc5 1jdw 1jfg

A A A A A B

108 109 110 111 112 113 114

1kc7 1kei 1kq3 1kzl 1l8s 1lcb 1lij

A A A A A A A

115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141

1ljl 1lok 1luc 1lwy 1lxa 1m4l 1m6k 1m9c 1mb9 1mek 1mg5 1mht 1mki 1mla 1mns 1mpy 1muc 1mum 1n1d 1n20 1n62 1nba 1ndp 1nfs 1nzy 1o8a 1odm

A A A A A A A A A A A A A A A A A A A A B A B A A A A

142 143 144 145 146 147 148 149 150

1ofd 1onr 1os7 1oth 1oya 1p5d 1pfq 1pjb 1pkn

A A A A A X A A A

MET135, SER136, GLU254 LYS246 SER173, ARG92 GLU48, GLU141 ASP170, ASP254, HIS303, ASP305, CYS407 TYR93, ARG182, LYS232, ARG304, TYR305, THR96, LEU97, ASP100 ARG92, LYS22, HIS455, ARG337, MET103, GLY101, TYR851, SER764, CYS831 GLU143, TYR157, ASP226, HIS231 HIS255 THR50, SER41, CYS48, THR148, HIS102 GLY30, HIS48, TYR52, TYR73, ASP99 GLU60, TYR146, CYS198, ARG218, ASP221, TRP82 ARG136, ASP318 CYS10, THR11, GLY12, ASN13, SER14, CYS15, ARG16, SER17, CYS82, CYS89, ASP105 GLU151 HIS44, HIS45 LYS249, ASP268 HIS125, GLY143, ASP126 ARG127, GLU270 TRP160, ALA215, SER67, SER115, SER120 ARG55, PHE60, GLN63, ASN102, PHE113, LEU122, HIS126 TYR348, GLU382, LYS443 CYS36 TYR152, LYS156, SER139 CYS81, ARG163, ARG165, GLU119 LYS77, TYR253, TYR201, VAL271 SER92, LEU93, HIS201, ARG117, GLN250, GLN11 LYS164, LYS166, ASP270, HIS297, GLU317 HIS199, HIS246, TYR255 LYS167, LYS169, GLU327 ASP58, CYS123, ARG158, GLU188, ASN210 LYS44, LYS46 TRP323, PHE578, ILE344, VAL452 CYS388, GLU763 ASP51, LYS144, ALA172, THR173, CYS177 HIS122, LYS16, TYR56, ASN119, GLU133 CYS67, GLU116, TRP161, TYR104 PHE64, ALA86, HIS90, GLY114, TRP137, ASP145 HIS353, ALA354, GLU384, HIS513, TYR523 PHE211 CYS1, ARG31, PHE207, ASN227, GLY228, GLU903, GLN969, LYS972, GLN978 ASP17, GLU96, LYS132, THR156 ARG270 ARG141, HIS168, GLN171, ASP263, CYS303, ARG330 HIS191, ASN194, ASN251, TYR196, THR37 LYS118, HIS109, HIS329, ARG20, ARG247 TYR547, SER630, TYR631, ASP708, HIS740 LYS74, TYR93, HIS95, GLU117 ARG119, ARG72, LYS269, THR327

151 152 153 154 155 156 157 158 159 160 161

1pq5 1ps1 1ps9 1ptd 1pwh 1pym 1q0n 1qfe 1qh5 1ql0 1qlh

A A A A A A A A A A A

HIS56, ASP99, GLN192, GLY193, ASP194, SER195 PHE76, PHE77, ASN219, TRP308, HIS309 GLU164, TYR166, ARG214, HIS252, GLN339 HIS32, ASP33, ARG69, HIS82, ASP274 LYS41, ALA222, CYS303 ARG159, SER46, LEU48, SER123, ASN122, HIS190 ARG82, ARG92 GLU86, HIS143, LYS170 ASP58 ARG57, HIS89, ASN119, GLU127 SER48, HIS51

162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183

1qq5 1qrr 1qum 1rdd 1req 1rhs 1rql 1ru4 1ruv 1ryp 1s6l 1s9i 1sdw 1sg4 1sml 1sox 1szd 1ti6 1uag 1ula 1uw8 1v25

A A A A A A A A A I A A A A A A A A A A A A

184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200

1v54 1v97 1vao 1vas 1vlb 1vr7 1w1o 1xel 1xva 1xx2 1yq4 1yrc 1yt3 1ytw 1z9h 1ze1 1znb

A A A A A A A A B A A A A A A A A

ASP8, THR12, ARG39, ASN115, LYS147, SER171, ASN173, PHE175, ASP176 TYR182, LYS186, THR145, HIS183, SER180 GLU261 HIS124 TYR89, HIS244, LYS604, ASP608, HIS610 SER274, VAL251, LYS249, THR252, GLY250, ARG186, ARG248 ASP12, ALA45, MET49, LYS53, HIS56, ARG160 ASN268, LYS273 HIS12, LYS41, HIS119, PHE120, ASP121 THR1, ASP17, ARG19, LYS33, GLY47, SER129, ASP166, SER169 CYS96, ASP99, CYS159 ASP194, ASP221 HIS108, GLN170 LEU66, GLY111, GLU136 ASP120, TYR191 TYR322 HIS135, ARG45, PHE44, ASP43, PRO42, ASP118, ASN116 HIS144, ASP174, TYR404 LYS115, ASN138, HIS183 HIS86, GLU89, ASN243 GLU162, ARG92 LYS439, TRP444 ASP91, TRP126, SER156, SER157, HIS240, GLU242, TYR244, SER255, HIS291, THR316, LYS319, ARG438 GLU802, ARG880, GLU1261 TYR108, ASP170, TYR503, ARG504, HIS422 THR2, ARG22, GLN23, ARG26 GLU869 SER63, GLU62, HIS68, CYS83 HIS105, ASP169, GLU288 SER124, TYR149, LYS153 GLU15 SER64, TYR150, SER318, GLU272, LYS67, LYS315 PHE130, LEU263, GLU266, GLN251, HIS253, HIS364, ARG408, ARG297 ARG186, ASP251, THR252, CYS357, LEU358, GLY359 ASP155, TYR151 GLU290, ASP356, HIS402, CYS403, ARG409, THR410 TYR107, CYS110, PHE112, CYS113 ASP39, TYR67 ASN193

201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226

2a84 2adm 2ahj 2b3i 2bbk 2c3m 2c7v 2cpo 2dd5 2eua 2f9r 2frv 2gb0 2gmh 2gsa 2gtr 2jcw 2mas 2pan 2pfl 2pz0 2qf7 2rjr 2sns 2tmd 2toh

A A B A L A A A C A A B A A A A A A A A A A A A A A

227 228 229 230 231 232 233 234

2ts1 2vck 3bpt 3csm 3dfr 3kb9 3pva 5cox

A A A A A A A A

235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250

5eat 5fit 7atj 7enl 135l 1a0j 1a16 1a41 1a4i 1a4l 1a4y 1a65 1a69 1a6d 1a79 1a8h

A A A A A A A A A A B A A B D A

HIS44, HIS47, SER196, SER197, ARG198 ASN105, PRO106, TYR108 ARG56 HIS39, HIS85, MET90, CYS82 TRP108, ASP32, ASP76 THR31, GLU64, ARG114, ASN996 ARG14, ASP161, TYR174 CYS29, ASP106, HIS105, GLU183 CYS128, SER132, SER108 LYS420, GLU416, GLU284, LYS190, GLU240 HIS47, HIS12, GLY48, ASP34, ASN252, ASP233, ASP52, TRP230, LYS93 CYS530, ARG463, GLU18, CYS65, CYS533, CYS68, SER486, HIS72 THR48, LYS265, HIS269, CYS315, LYS348 ARG331, THR367, SER82, CYS553, CYS559, CYS556, CYS528 ASP245, LYS273 LEU66, LEU115, ASP146 HIS63, ARG143 ASP10, ASN168, HIS241 VAL51, LEU421, LEU476, ILE479, VAL25 TRP333, CYS418, CYS419, GLY734 ASP239, HIS17, HIS59, ARG18, LYS121 ASP549, ASP655 TYR63, GLY70 ARG35, GLU43, ARG87 TYR169, HIS172, CYS30 HIS331, SER395 THR40, HIS45, HIS48, LYS82, ARG86, GLN173, LYS230, LYS233, THR234, ASP194 ASP105, ASP206 GLY98, GLY146, GLU169, ASP177 ARG16, ARG157, LYS168, GLU198, GLU246 TRP21, ASP26, THR116 PHE198, PHE95, PHE96, ARG338 CYS1, ASN175, TYR82, ARG228 GLN203, HIS207, TYR385 ARG264, ARG441, THR401, THR402, THR403, TYR527, ASP525, TYR520, ASP444, TRP273 GLN83, HIS96, HIS98 HIS42, ARG38, ASN70 GLU211, LYS345, GLU168, LYS396 ASP52, GLU35 ASP102, GLY193, HIS57, SER195 GLU383, HIS243, HIS350, HIS361 ARG223, HIS265, LYS167, TYR274 GLN100, LYS56 ASP295, GLU217, HIS238 HIS114, HIS13, LYS40 CYS452, HIS451 ARG217, ASP204 ASP391, ASP62, THR95, THR96 HIS125, LYS156, TYR115 LYS297, LYS300

251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302

1a8q 1a8s 1a95 1aam 1ab4 1abr 1agm 1agy 1aj0 1aj8 1ak0 1akm 1ald 1am2 1amy 1aop 1apx 1aq0 1aql 1ar1 1arz 1ast 1asy 1at1 1aug 1aui 1auo 1avq 1aw8 1ax4 1ay4 1azw 1azy 1b04 1b2m 1b2r 1b5d 1b5q 1b65 1b66 1b6g 1b73 1b7y 1b8f 1b8g 1b93 1b9h 1bbs 1bd3 1be1 1bf2 1bfd

A A A A A A A A A A A A A A A A D B A A A A A A A A A B E A B A B B A A A A E B A A A A A B A B A A A A

ASP223, HIS252, MET95, SER94, TRP28 ASP224, HIS253, SER94, THR95, TRP28 ASP88, ASP89, ASP92 ASP223, LYS258, TRP142 ARG32, HIS78, TYR122 ARG167, GLU164 GLU179, GLU400, TRP120 ASP175, GLN121, HIS188, SER120, SER42 ARG255, LYS221 ASP312, HIS223, HIS262, SER193 ARG48 ARG106, ARG319, ASP231, CYS273, GLN136, HIS133 ASP33, GLU187, GLU189, LYS146, LYS229, SER300, TYR363 ASN198, ASN74, HIS197, HIS75, SER1, THR72 ASP179, ASP289, GLU204 ARG153, ARG83, CYS483, LYS215, LYS217 ARG38, ASN71, HIS42 GLU232, GLU280, GLU288, LYS283 ALA108, ALA195, ASP320, GLY107, HIS435, SER194 GLU278, LYS354 HIS159, LYS163 GLU93, TYR149 ARG325, ARG531, ASP342 ARG105, ARG54, HIS134, LYS84, THR55 ARG91, CYS144, GLU81, HIS168 ARG122, ARG254, ASP121, HIS151 ASP168, GLN115, HIS199, LEU23, SER114 LYS131 TYR58 ASP133, HIS458, TYR72 ASP222, LYS258, TRP140 ASP266, GLY43, HIS294, SER110, TRP111 ARG171, HIS85, LYS190 ALA114 ARG77, GLU58, HIS40, HIS92, PHE100, TYR38 ALA301, SER80 ASP179, CYS148, GLU60 GLU62 ASN218, GLY289, SER250, SER288, TYR146 CYS42, GLU133 ASP124, ASP260, HIS289 ASP7, CYS178, CYS70, SER8 ALA314, ARG204 GLU414, TYR280 ASP230, LYS273, TYR145 ASP101, ASP71, ASP91, GLY66, HIS19, HIS98 ASP159, LYS188, PHE88 ASP215, ASP32, SER35 ARG137, ASP235, THR141 ASP14, HIS16 ASP375, ASP510, GLU435 GLU28, HIS281, HIS70

303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349

1bg6 1bgl 1bh2 1bhg 1bib 1bix 1bjo 1bjp 1bo1 1bol 1boo 1bou 1bqc 1brm 1bs0 1bs9 1bu7 1bvv 1bvz 1bwd 1bwz 1bxr 1bya 1bzc 1c17 1c2t 1c3j 1c4t 1c4x 1c4z 1c54 1c82 1cb7 1cb8 1cbg 1cel 1cev 1cf2 1cfr 1cg2 1cgk 1chd 1chk 1ci8 1cjy 1ck7 1cl1

A H A A A A A B B A A B A A A A B A B B A D A A L A A C A A A A B A A A B R A A A A A A A A A

350 351 352 353

1cm0 1cmx 1cns 1coy

A A A A

ASP297, HIS202 GLU461, GLU537 ARG178, GLN204, GLU43, THR181 GLU451, GLU540, TYR504 ARG118, ARG317, LYS183 ASP210, ASP283, HIS309, TYR171 ASP174, LYS198, TRP102 PHE50, PRO1 ASP278, LYS150 GLU105, HIS109, HIS46 ASP96, PRO54, SER53 HIS195 ASN127, GLU128, GLU225, HIS196, TYR198 CYS135, GLN162, HIS274 ASP204, GLU175, HIS133, LYS236 ASP175, GLN91, HIS187, SER90, THR13 CYS400, PHE393, THR268 GLU172, GLU78 ASP325, ASP421, GLU354, TRP356 ARG127, ASP108, ASP179, ASP229, CYS332, HIS227, HIS331 CYS217, CYS73, GLU208, HIS159 CYS269, HIS353 ASP101, GLU186 ARG221, ASP181, CYS215, SER222 ASP61 ASN106, ASP144, HIS108, SER135 ASP100, GLU22 HIS375, THR323 ASP235, HIS263, SER110 ARG506, ASP607, CYS820, GLU539, GLU550, HIS818 ARG65, GLU54, HIS85 ASN349, HIS399, TYR408 GLU171 ARG288, HIS225, TYR234 ASN324, GLU183, GLU397 ASP214, GLU212, GLU217, HIS228 ASP126, GLU271 CYS140, HIS219 LYS190 ASP141, GLU175, GLU176, GLU200, HIS112, HIS385 ASN336, CYS164, HIS303, PHE215 ASP286, HIS190, MET283, SER164, THR165 ASP40, GLU22, THR45 LYS78, SER75, TRP348, TYR181, VAL351 ASP549, GLY197, GLY198, SER228 ALA404 TYR111 CYS574, GLU570, ILE571, ILE637, LEU606, PHE563, PHE568, TYR640, VAL572 ASP181, CYS90, GLN84, HIS166 GLU67, GLU89 ASN485, GLU361, HIS447

354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405

1cqg 1cqq 1ctn 1cv2 1cvr 1cw0 1cwy 1cz0 1cz1 1czf 1d1q 1d2r 1d2t 1d3g 1d4c 1d5r 1d6o 1d8h 1d8t 1db3 1dbf 1dco 1ddj 1de3 1de6 1dek 1dgk 1dhf 1dhr 1dii 1din 1dio 1diz 1dj0 1dj1 1djl 1dki 1dl5 1dmu 1do6 1dpg 1ds2 1dub 1dup 1dve 1dwo 1dxe 1dzr 1e0c 1e19 1e1a 1e2a

A A A A A A A A A A B A A A A A A A A A A A B A A A N A A A A L A B A B D A A B B E E A A B A A A B A A

ALA35, CYS32 CYS147, GLU71, GLY145, HIS40 GLU315 ASP108, GLU132, HIS272, TRP109 CYS244, GLU152, GLY212, HIS211 ASP97, HIS69 ASP293, ASP395, GLU340 ARG61, CYS105, HIS98 GLU192, GLU292 ASP180, ASP201, ASP202, HIS223 ALA13, ARG19, ASP132, SER20 LYS192, LYS195 ARG183, ASP193, HIS150, HIS189 LYS255, PHE149, SER215, THR218 ARG401, ARG544, GLU377, HIS503, HIS504 ARG130, ASP92, CYS124 ASP37, ILE56, TYR82 ARG393, LYS409, LYS456 ASP21 GLU134, LYS160, THR132, TYR156 ARG90 GLU58, GLU81, HIS62, HIS63, HIS80 ALA741, ASP646, HIS603 GLU96, HIS137, HIS50 ASP302, HIS270, LYS236 ARG68, HIS206 ASP657 GLU30, LEU22 LYS150, TYR146 ARG474, GLU380, HIS436, TYR473 ASP171, CYS123, HIS202, ILE37, LEU124 ASP335, GLN296, GLU170, HIS143 ASP238, TRP272, TYR222 ASP60 ALA48, HIS52, TRP191 ARG925, TYR1006, TYR890 HIS195, SER47 SER59 LYS144 GLU14, LYS15 ASP177, HIS240 ASP102, GLY193, HIS57, SER195 ALA98, GLU144, GLU164, GLY141 ASP90, ASP92 ARG136, ASP140, GLY139, GLY143, HIS25, THR135, TYR58 ASP208, HIS236, SER80, THR11 ARG75, HIS50 ASP170, HIS63 ARG235, GLN231, HIS233, HIS234, SER236, THR232 LYS131, LYS215, LYS277 GLU37, HIS287 GLN80, HIS78, HIS82

406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442

1e2t 1e3v 1e5q 1e7l 1e94 1eb6 1ebf 1ec9 1ecl 1eej 1eh5 1ei5 1emd 1eq2 1esc 1eso 1eu1 1euu 1euy 1evy 1ex1 1exn 1exp 1eyi 1ez1 1f2d 1f48 1f6d 1f75 1f7l 1f8m 1f8r 1f8x 1fa0 1fc4 1fcq 1ff3

A A H B D A A A A A A A A A A A A A A A A A A A B A A A A A A A A A B A A

443 444 445 446 447 448 449 450 451 452 453 454 455

1fft 1fgh 1fgj 1fhl 1fnb 1foa 1foh 1fps 1fq0 1fr2 1fr8 1fro 1fwk

A A A A A A A A A B A A D

ARG64, CYS69, GLU39 ASP100, ASP40, TYR16 ASP126 GLU65, HIS41, HIS43 GLY45, LYS33, SER124, THR1 GLU129, TYR106 ASP219, LYS223 ASN237, HIS339, LYS205, LYS207 ARG321, GLU9, TYR319 ARG125, CYS101, CYS98, TYR100 ASP233, GLN116, HIS289, MET41, SER115 ASN155, HIS287, LYS65, SER62, TYR153 ASP150, HIS177 LYS178, SER116, TYR140 ASN106, GLY66, HIS283, SER14, TRP280 HIS61 TRP116, TYR114 ASP92, GLU260, TYR370 ARG260, GLU34, LYS270 LYS210, THR267 ASP285, GLU491 ARG86, LYS83 ASN169, ASP235, GLU127, GLU233, HIS205 ASP68, ASP74, GLU98 ARG362, ASP286, GLY162, SER160, THR287 LYS51, TYR295, TYR269 GLY18, LYS21 ARG215, ASP95, GLU117, GLU131, HIS213, HIS246 ASP29, HIS46 HIS105, LYS62 ARG228, CYS191, HIS180, HIS193 HIS223, LYS326 ASP72, ASP92, GLU98, TYR7 LYS215 HIS213, LYS244 ASP111, GLU113, TRP301, TYR184, TYR227 CYS198, CYS206, GLU94 ARG71, ASN124, ASN142, ASP135, ASP75, GLU286, HIS284, HIS419, HIS421, LYS362, MET79, PHE103, PHE420, SER145, SER299, SER315, THR149, THR201, THR204, THR211, THR359, TYR288, TYR61 ARG447, ARG644, ASP100, ASP165, HIS101, SER642 ASP267, HIS233, HIS268, TYR334, TYR467 ARG45, GLU136, GLU246 CYS272, GLU312, SER96 ASP291 ARG281, ASP54, PRO364, TYR289 ARG126, PHE253 ARG49, GLU45, LYS133 ARG5, GLU100, HIS102, HIS103 ASP252, ASP318, GLU317 GLU172, GLU99 THR183

456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507

1fy2 1g0d 1g24 1g64 1g6t 1g79 1g8o 1g8p 1g99 1ga8 1gal 1gcb 1gcu 1gdh 1ge7 1geq 1glo 1goj 1gp1 1gp5 1gpa 1gpj 1gpr 1gq8 1gqg 1gt7 1guf 1gxs 1gz6 1h4g 1h54 1h7a 1h7o 1h7x 1hdh 1hpm 1hqc 1hr6 1hr7 1hrd 1hrk 1hti 1hto 1hv9 1hy3 1hzf 1i19 1i1e 1i1i 1i6p 1i78 1i8d

A A A A A A A A A A A A A A B A A A A A D A A A C P B A D B B A A D A A A A H A A A X B A A B A P A A A

ALA121, GLU192, GLY88, HIS157, SER120 ASP355, CYS272, HIS332, TYR515 GLU214 LYS41, THR43 ASP313, GLU341, HIS385, LYS411 ARG197 GLU317 ARG289 ARG241, ARG91, ASP148, GLY212, SER10 ASP130, ASP188, GLN189 HIS516 ASN392, CYS73, GLN67, HIS369 ARG171, GLU123, GLU126, GLU96, SER170, TYR97 GLU269, HIS287 GLU118, TYR133 ASP47, GLU36, TYR161 ASN184, GLN19, HIS164, SER25 GLY238 GLN80, TRP158 LYS213 ARG569, LYS568, LYS574, THR676 HIS84, SER48 HIS68, HIS83, THR66 ASP136, ASP157, GLN113, GLN135 GLU73 GLU117, GLU171 TYR79 SER158, TRP270 LYS168, TYR164 GLU184, GLU94 GLU487 ALA580, ASN311, CYS290, CYS79, GLU446 LYS210, LYS263 ALA671 ARG55, ASP317, HIS115, HIS211, LYS113, LYS375 LYS71 ARG205, THR146 ASP65 GLN73 ASP165, LYS125 ARG164, ASP340, GLU343, GLU347, HIS263, TYR165 ASN11, GLU165, HIS95, LYS13 ARG339, ASP50, GLU327 ARG18 HIS107, LYS47, SER137 CYS991, GLN994 ARG477, GLU311, GLU475 ARG369, GLU267, TYR372 GLU503, TYR613 ARG46, ASP44 ALA99, ASP210, ASP83, ASP85, HIS212 CYS48, HIS102, MET64, PHE2, SER41

508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559

1i8t 1idj 1ig8 1im5 1ima 1iph 1it4 1itx 1iu4 1iyd 1j00 1j2u 1j49 1j53 1j70 1j79 1j7g 1jch 1jen 1jfl 1jh6 1jhf 1jkm 1jm6 1jms 1jnr 1joa 1jof 1jrp 1js4 1jxh 1k0w 1k30 1k32 1k4l 1k4t 1k82 1kae 1kas 1kcz 1kdg 1kfu 1kim 1kl7 1knp 1kny 1kp2 1kra 1ksj 1kws 1kyq 1kyw

A A A A A A A A D B A A A A C B A C A A A A A B A C A E D B B A A D A A D A A A A L A A A A A C A A A F

ARG170, ARG278, ASP348, GLU298 ARG176, ARG236, ASP154, LYS239 ARG173, ASP211, SER158 ALA129, ASP10, CYS133, LYS94 GLU70, THR95 ASN201, HIS128, HIS392 ASP85, HIS64 ASP200, GLU204 ASP255, CYS64, HIS274, LYS269, TRP272 LYS159 ASN73, ASP154, GLY44, HIS157 GLU122, HIS178 ARG236, ASP260, GLU265, HIS297 GLU14, GLU61, HIS162 ARG197, HIS201, HIS204 ASP250 GLN78, PHE79, THR80 ARG545, ASP510, GLU517, HIS513 CYS82 CYS194, CYS82 HIS119, HIS42, MET117, SER121, TYR124 ASP127, GLU152, LYS156, MET118, SER119 ASP308, HIS338, SER202 GLU1243, HIS1239 ASP434 ARG265, ASN74, ASP361, GLU141, HIS398, SER449, TRP234 ARG303, HIS10 ARG196, ARG274, GLU212, HIS148 ARG310, GLU730 ASP55, ASP58, GLU424 GLY210, LYS176 ASN120 ASP144, HIS139 ASP966, GLY918, HIS746, SER965 ASP41, ASP99, CYS66, GLU174, HIS136, TYR94 ARG488, ARG590, HIS632, LYS532 ARG258, GLU2, LYS56, PRO1 GLU326, HIS327 CYS163, GLU314, HIS303, HIS340, LYS335, PHE400 HIS194, LYS331 ASN732, HIS689 ASN286, CYS105, GLN99, HIS262, TRP288 ARG163, ARG220, ARG222, GLU225, GLU83, LYS62 LYS124 ARG290, HIS351, LEU386 GLU145, LYS149 ARG106, ASP135 ARG336, ASP221, HIS219, HIS320 GLN70 GLU281 ASP141 HIS269

560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611

1kzh 1l0o 1l1d 1l1l 1l1r 1l6p 1l7d 1l7n 1l7q 1l8t 1l9x 1lam 1lba 1lbu 1lml 1lnh 1ltq 1lvh 1lws 1lz1 1m21 1m54 1mbb 1mfp 1mhy 1mj9 1mka 1mlv 1mok 1moq 1mpx 1mqw 1mrq 1mt1 1mt5 1mud 1mug 1mvn 1myr 1n29 1n2c 1n2t 1nbf 1ndh 1ndi 1nf9 1nhx 1nid 1nir 1nkk 1nln 1nlu

A B B A A A D B A A D A A A A A A A A A B B A B D A A C D A A A A L A A A A A A F A B A B A A A B A A A

ARG146, ASP206, GLY82, LYS203, THR204 ARG105, GLU46 ARG493, ASP484, CYS440, CYS495, HIS480 CYS119, CYS408, CYS419, GLU410 ARG63, GLU100 ASP68, CYS103, CYS109, PHE70, TYR42, TYR71 ARG1327, ASP1335, GLN1332, SER1338 ASP511, ASP513, ASP671, GLY600, LYS644, PHE512 ALA117, ASP259, HIS287, TRP166, TYR118, TYR44 ASP190, LYS44 CYS110, HIS220 ARG336, LYS262 LYS128, TYR46 ASP194, HIS192, HIS195, TYR189 GLU265 ASN713 ARG126, ASP165, ASP35, LYS15 LYS145, SER114 LYS301, LYS403 ASP53, GLU35 LYS123, SER202, SER226 LYS119 ARG159, GLU325, SER229 LYS1163, TYR1156 CYS151, THR213 GLU338, SER304 ASP84, CYS80, GLY79, HIS70, VAL76 TYR287 CYS82, CYS87, HIS137, LEU78, PHE501 GLU481, GLU488, LYS485, LYS603 ASP307, HIS340, SER174, TYR175, TYR82 ARG64, GLU142 ASP50, HIS117, LYS84, TYR55 GLU109 GLY239, GLY240, ILE238, LYS142, SER217, SER218, SER241 ASN138, GLU37 ASN18 HIS90, SER175 ARG95, ASN328, GLN187, GLU409, SER190, TYR330 ASP91, GLY29, HIS47 ASP129, LYS10 ALA199, ALA223, ARG360, ASP197, GLN200, HIS114 ASN218, ASP481, CYS223, HIS464 TYR65 HIS343, SER554 ASP38 ARG405, HIS264 ASP98, HIS255 HIS327, HIS369 ARG165, HIS157, HIS63, SER132 CYS122, GLN115, GLU71, HIS54 ASP170, ASP84, GLU80, SER287

612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663

1nml 1nmw 1nn4 1nsf 1nsj 1nvm 1nvt 1nw9 1nww 1o04 1o98 1o9i 1oac 1oas 1oba 1odt 1oe8 1ofg 1og1 1ogo 1oh9 1ohh 1ohv 1oj4 1ok4 1okg 1or8 1ord 1oro 1otg 1oxa 1oyg 1ozh 1p1x 1p3d 1p4n 1p7m 1pad 1pbg 1pd2 1peg 1pfk 1pgs 1pii 1pix 1pj5 1pja 1pjh 1pjq 1pma 1pmi 1pnl

A A A A A A A B A C A A A B A C A B A X A C D A J A A A A A A A D B A A A A A A A A A B A A B B N A B

GLU114 CYS113, HIS157, HIS59 ARG137, ASP9, CYS66, HIS10 LYS549, LYS631, LYS708 ASP126, CYS7 HIS21, TYR291 ASP102 ARG178, CYS287, GLY238, HIS237 ARG99, ASN55, ASP101, ASP132, TYR53 GLU268, GLU399, LYS192, SER302 ARG261, ASP154, SER62 GLU178 ASP383 LYS41, SER272 ASP10, ASP182, ASP92, GLU94 ALA181, ASP269, GLN182, HIS298 TYR10 LYS129, TYR217 ARG184, GLU159, GLU189, SER147 ASP376, ASP395 GLY11, GLY45, LYS217, LYS8 GLN208, LYS175, LYS209 ASP298, LYS329, PHE189 ASP141, LYS10 ASP24, LYS177, TYR146 ASP61, HIS75, SER255 GLU144, GLU153 ASP316, HIS223, LYS355 LYS103 ARG41, PHE35, PRO2 GLU360, SER246 ASP247, ASP86, GLU342 MET394, MET422 ASP1102, LYS1167, LYS1201 LYS129 ARG211, ASP108, GLU319, LYS36 GLU38, TRP46, TYR16 ASN175, CYS25, HIS159 GLU160, GLU375 2 ARG14, TRP104, TYR8 TYR178, TYR283 ARG171, ARG72, ASP127, GLY11, THR125 ASP60, GLU206 ASN184, GLU163, GLU53, LYS114, LYS55, SER215 ALA457, GLY194, ILE417, VAL151 ASP552, HIS225, TYR259 ASP228, GLN112, HIS283, LEU45, SER111 ALA70, GLU158, LEU126 ASP248, LYS270, MET382 GLY80, LYS66, SER167, SER35 ARG304, GLN111, GLU294 ALA69, ASN241, SER1

664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715

1pnt 1pow 1pp4 1psd 1pud 1pvd 1pvi 1pwv 1pyl 1pz3 1q18 1q3n 1q3q 1q6l 1q6x 1q91 1qam 1qaz 1qb4 1qba 1qd1 1qe3 1qf6 1qfl 1qfm 1qfn 1qgn 1qgx 1qh9 1qhf 1qhg 1qho 1qi9 1qk2 1qmh 1qol 1qrg 1qtn 1qv0 1qwn 1qx3 1qz9 1r16 1r1j 1r30 1r44 1r4f 1r4z 1r6w 1r76 1ra0 1ra2

A B A A A B B B B A B A A B B A A A A A A A A A A A H A A B A A B B B H A A A A A A B A B B A A A A A A

ARG18, ASP129, CYS12, CYS17 ARG264, GLU483, PHE479 ASN74, ASP192, GLY42, HIS195, SER9 GLU269, HIS292 ASP102 ASP28, GLU477, HIS114, HIS115 LYS70 GLU687, TYR728 ARG67, GLU56, HIS86 GLU175 ASP100 HIS202 ASP393, ASP64, THR97, THR98 ARG139, GLU112, HIS136, ILE37, LYS64, THR36 HIS334, PRO108, SER550, TYR95 ASP41, ASP43 ASN101, GLU59, GLY38 ARG239, ASN191, TYR246 ARG396, ARG581, ARG713 ASP539, GLU540 HIS82 GLU310, HIS399, SER189 ARG363 CYS378, HIS348 ASP641, HIS680, SER554 ARG8, GLY10, LYS18, TYR13, TYR72 ASP236, LYS261, TYR163 ASP294, ASP49, THR147 ARG41, ASP10, ASP180, SER118 ARG59, GLU86, HIS181, HIS8 ARG610, GLU224, LYS37 ASP228, ASP329, GLU256, HIS132 HIS411, HIS418, HIS486, LYS341 ARG174, ASP175, ASP221, TYR169 HIS309 ALA51, ASP163, HIS148 ASN202, GLN75, GLU62, GLU84 ARG258, CYS360, GLY350, HIS317 HIS175, HIS22, TRP92, TYR138, TYR190 ASP204, ASP341 CYS163, GLY122, HIS121 ASP201, LYS227, PHE129 GLU179, GLU98 ARG717, ASP650, GLU584, HIS711 ARG260, CYS53, CYS57, CYS60 ARG71, GLU181 ALA260, ASN186, ASP10, TRP83 ASP133, HIS156, ILE12, MET78, SER77 ARG133, LYS235 ARG307, ASN172 GLN156, GLU217 ASP27, ILE5, ILE94, LEU28, LEU54, MET20, PHE31

716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767

1rba 1rbl 1rgq 1rhc 1rk2 1ro7 1roz 1rpt 1rpx 1rtf 1rtu 1rvv 1s20 1s2k 1s3i 1s76 1s95 1s9c 1sca 1ses 1sll 1slm 1sme 1snn 1snz 1ssx 1stc 1std 1su4 1szj 1t0u 1t7d 1tde 1tdj 1thg 1tht 1tml 1tmo 1tox 1trk 1tyf 1tys 1tz3 1u3f 1u5u 1u7u 1u8v 1uae 1uam 1uaq 1uas 1uch

A A B A D A A A B B A J A A A D A C A B A A A B B A E A A G A A A A A A A A A A M A A B B A C A A B A A

ASN192, HIS287, HIS321, LYS166, LYS191 ASP203, HIS294, HIS327, LYS175, LYS177, LYS201 ASP84, GLY140, HIS60, SER142 GLU108, HIS39, TRP43 ALA252, ALA253, ASP255, GLY254 ARG129, HIS188, TYR156, TYR162 GLU137, HIS288, LYS329 ARG11, ARG15, ARG79, ASP258, HIS12, HIS257 ASP185, ASP43, HIS41, HIS74 ASP102, GLY193, HIS57, SER195 GLU62, HIS101, HIS41 HIS88 HIS44 GLN53, GLU136 ASP142, HIS106 LYS631 ARG275, ARG400, ASN303, ASP274, HIS304, HIS427 ASP193, GLY216, HIS198, ILE213 ASP32, HIS64, SER221 ARG256, ARG271, ASP265, GLU258, SER261 ASP318, GLU595, TYR713 GLU202 ASP214, ASP34, SER37, THR217 ASN106, ASP30, CYS55, GLU185, SER147, TYR95 GLU307, HIS176 ASP102, GLY193, HIS57, SER195, SER214 ASP166, LYS168, THR201 ASP31, HIS110, HIS85, TYR30, TYR50 ASP351 CYS149, HIS176 ARG223, GLU80, HIS8 LYS145, SER88, SER90 ASP139, CYS135, CYS138 LYS62, SER315 ALA132, ALA218, GLU354, HIS463, SER217 HIS241, SER114 ASP117, ASP265 SER149 GLU148 HIS263, HIS30 ASP171, GLY68, HIS122, MET98, SER97 ARG166, ASP169, GLU58, SER146, TYR94 ALA250, ASP252, GLY249, GLY251 ARG115 ASN137, HIS67, THR66, TYR193 ASP210 HIS292 ARG397, ASN23, ASP305, CYS115 ASP169 CYS91, GLU64, SER89 ASP130, ASP185 ASP184, CYS95, GLN89, HIS169

768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819

1uf7 1ujn 1uk7 1un1 1uok 1uqr 1uqt 1uro 1ush 1v04 1v0e 1v0y 1vid 1vie 1vnc 1vom 1vq1 1w0h 1w27 1w2n 1wd8 1wgi 1wnw 1x7d 1x9h 1x9y 1xa8 1xff 1xgm 1xik 1xqd 1xqw 1xrs 1xs1 1xtc 1xvt 1xyz 1y9m 1ybq 1ybv 1ycf 1ygh 1yon 1ysc 1yve 1zio 1zm2 1zoi 1zrz 1zym 206l 2a0n

A B A B A J B A A A C A A A A A A A B A A B B A B B C A A A A A B C A A A A B A B A A A L A B B A A A A

ALA171, GLU46, LYS126 ARG224, ASN228, GLU220, HIS235, LYS131, LYS210 ALA103, ASP224, HIS252 ASP87, GLU85, GLU89 ASP199, ASP329, GLU255 ARG107, ARG18, ASN11, GLU98, HIS100, TYR23 ASP361, HIS154 ASP86, TYR164 ARG375, ARG379, ARG410, ASN116, ASP120, HIS117 HIS115, HIS134 ARG596, ARG647, GLU581 ASP202, ASP473, HIS170, HIS448 GLU199, LYS144 GLN67, ILE68, LYS32, TYR69 HIS404, LYS353 ASN233, GLU459, GLY182, GLY457 ASN197, PHE100, PRO198 GLU136, HIS293 PHE400 ARG74 ASP350, ASP473, CYS645, HIS471 ASP117 ASN136, GLY140 ASP228, GLU56 ARG135, GLU203, HIS219, LYS298 ASN360, CYS243, GLN237, HIS340 CYS56 ASN98, CYS1, GLY99 GLU187 TYR122 ASP393, SER286 ALA105, ASP244, GLY37, HIS271, TYR106 LYS144 ALA124, ARG126, GLU138 ARG7, GLU110, GLU112, SER61 ASP169 ASP756, GLU645, GLU754, HIS723 ASP41, GLU241 ASN285 ASN138, LYS182, SER164, TYR178 HIS25, TYR195 GLU173 LYS176 ASP338, HIS397, SER146 GLU496 ARG127, ARG160, ARG171, ASP162, ASP163, LYS13 GLU553 ALA122, ASP227, HIS256, SER97, THR98, TRP31 ASN374, ASP369, LYS371 HIS189, THR168 ASP20, GLU11 ASP11, ASP130

820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866

2abk 2ace 2acu 2acy 2ag0 2alr 2amg 2apr 2ayh 2bhg 2bif 2bkr 2bsx 2bx4 2cnd 2cpu 2dbt 2dhn 2dln 2dor 2dw7 2ebn 2eng 2eql 2esd 2f61 2f9z 2fmn 2fok 2hdh 2hgs 2hi7 2hsa 2jxr 2lip 2nac 2nlr 2nmt 2oat 2ocp 2pec 2pgd 2phk 2pia 2plc 2pth 2rnf

A A A A A A A A A A B A A A A A C A A B O A A A D A C B A A A B A A A B A A A C A A A A A A B

867 868 869 870

2sqc 2tdt 2thi 2tpl

B A A A

ASP138, LYS120 GLU327, HIS440, SER200 ASP43, HIS48, LYS77 ARG23, ASN41 GLN113, GLU50, HIS29 LYS79, TYR49 ASP193, ASP294, GLU219 ASP218, ASP35, SER38, THR221 ASP107, GLU105, GLU109 ALA163, ASP84, HIS46, SER182 ALA256, ARG255, ARG305, ASN262, GLU325, HIS390 ASP119, CYS163, HIS102, TRP103, TRP26 ASP206 CYS145, HIS41 CYS242, PHE270, THR65 ASN300, ASP197, GLU233 ASN194, GLU147, GLU156 GLU22, LYS100 ARG255, GLU15, GLY276, SER150, TYR216 CYS130, LYS43 ASN55, ASP292, GLU341, HIS322, LYS182, LYS184 ASP130, GLU132 ASP10, ASP121 ASP53, GLU35 ALA250, ASN154, CYS284 CYS342, GLU235, GLU340 CYS27, HIS44, THR21 ASP120, GLU28 LYS469 ASN208, GLU170, HIS158, SER137 ARG125, ARG450, GLY369, SER151 ARG48, CYS104, CYS41, CYS44 HIS185, HIS188, TYR190 ASP215, ASP32, THR218, THR33 ASP264, GLN88, HIS286, LEU17, SER87 ARG284, ASN146, GLN313, HIS332 GLU120 ASN169, LEU171, LEU455, PHE170 ASP263, LYS292, PHE177 ARG142, GLU70 ARG218, ASP131 ASN187, GLU190, GLY130, LYS183 ASP149, LYS151 ASN44, CYS199, GLU223, SER58 ARG84, ASP278, ASP46, HIS45, HIS93 ASN10, ASP93, HIS20 HIS116, HIS12, LYS40 ARG127, ASP374, ASP377, CYS376, GLN262, GLU45, GLU93, HIS451, PHE365, PHE601, PHE605, TRP169, TRP312, TRP489, TYR495 ASP141, GLU169, GLY166 CYS113, GLU241 ARG381, ASP214, PHE123, TYR71

871 872 873 874 875 876 877 878 879 880 881 882 883 884

2tps 2xis 3cla 3eca 3mdd 3nos 3pca 3r1r 3s8r 4kbp 4mdh 7nn9 7odc 8pch

B A A D B B N A B D B A A A

ARG59, LYS159, SER130 ASP57, GLU181, HIS54, LYS183 ARG18, ASP199, HIS195 ASP90, LYS162, THR12, THR89, TYR25 GLU376 ARG187, CYS184, GLU361, TRP356 ARG457, TYR447 ASN437, CYS225, CYS439, CYS462, GLU441 ALA170, GLU624, VAL239, HIS192, ASN413 HIS202, HIS295, HIS296 ASP158, HIS186 ARG220, ARG371, ASP151, GLU277, TYR412A GLU274, HIS197, LYS69 CYS25, GLN19, HIS159


UB-137 dataset (137 proteins) S.No. PDB 1 135l 2 1a4s 3 1a4y 4 1a6d 5 1a7u 6 1a8q 7 1ab4 8 1agy 9 1akm 10 1ako 11 1ald 12 1am2 13 1aug 14 1auo 15 1azw 16 1azy 17 1b04 18 1b65 19 1b6b 20 1b73 21 1bbs 22 1be1 23 1bg6 24 1bo1 25 1bol 26 1bqc 27 1brm 28 1bvz 29 1bwd 30 1bwp 31 1bwz 32 1c17 33 1c4x 34 1c4z 35 1c54 36 1cbg 37 1cfr 38 1chd 39 1chk 40 1cns 41 1cqg 42 1ctn 43 1cv2 44 1cwy 45 1cz1 46 1d2r 47 1d6m 48 1db3 49 1dco

Chain A A B B A A A A A A A A A A A B B E A A B A A B A A A B B A A L A A A A A A A A A A A A A A A A A

Catalytic site residues ASP52, GLU35 ASN166, GLU263, CYS297 HIS114, HIS13, LYS40 ASP391, ASP62, THR95, THR96 ASP228, HIS257, SER98, MET99, PHE32 ASP223, HIS252, MET95, SER94, TRP28 ARG32, HIS78, TYR122 ASP175, GLN121, HIS188, SER120, SER42 ARG106, ARG319, ASP231, CYS273, GLN136, HIS133 ASN7, ASP151, ASN153, ASP229, HIS259 ASP33, GLU187, GLU189, LYS146, LYS229, SER300, TYR363 ASN198, ASN74, HIS197, HIS75, SER1, THR72 ARG91, CYS144, GLU81, HIS168 ASP168, GLN115, HIS199, LEU23, SER114 ASP266, GLY43, HIS294, SER110, TRP111 ARG171, HIS85, LYS190 ALA114 ASN218, GLY289, SER250, SER288, TYR146 SER97, LEU111, HIS122, LEU124, TYR168 ASP7, CYS178, CYS70, SER8 ASP215, ASP32, SER35 ASP14, HIS16 ASP297, HIS202 ASP278, LYS150 GLU105, HIS109, HIS46 ASN127, GLU128, GLU225, HIS196, TYR198 CYS135, GLN162, HIS274 ASP325, ASP421, GLU354, TRP356 ARG127, ASP108, ASP179, ASP229, CYS332, HIS227, HIS331 SER47, GLY74, ASN104, ASP192, HIS195 CYS217, CYS73, GLU208, HIS159 ASP61 ASP235, HIS263, SER110 ARG506, ASP607, CYS820, GLU539, GLU550, HIS818 ARG65, GLU54, HIS85 ASN324, GLU183, GLU397 LYS190 ASP286, HIS190, MET283, SER164, THR165 ASP40, GLU22, THR45 GLU67, GLU89 ALA35, CYS32 GLU315 ASP108, GLU132, HIS272, TRP109 ASP293, ASP395, GLU340 GLU192, GLU292 LYS192, LYS195 GLU7, LYS8, TYR328, ARG330 GLU134, LYS160, THR132, TYR156 GLU58, GLU81, HIS62, HIS63, HIS80

50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101

1dd8 1ddj 1de3 1di1 1dup 1e2t 1ecl 1ei5 1esc 1eug 1f2v 1f8x 1fcq 1fhl 1fps 1g24 1g8p 1gcu 1geq 1ggt 1glo 1gpr 1hrd 1hzd 1i8d 1idj 1iu4 1j7g 1jfl 1jkm 1k30 1k32 1kas 1kfu 1kra 1l1l 1l6p 1l7d 1lxa 1lz1 1m9c 1mek 1mla 1nn4 1onr 1p1x 1pgs 1pjb 1pma 1ptd 1pvi 1pwv

A B A A A A A A A A A A A A A A A A A A A A A A A A D A A A A D A L C A A D A A A A A A A B A A N A B B

CYS163, HIS298, LYS328, HIS333, PHE390, PHE392 ALA741, ASP646, HIS603 GLU96, HIS137, HIS50 TYR92, PHE112, PHE178, LYS206, TRP333 ASP90, ASP92 ARG64, CYS69, GLU39 ARG321, GLU9, TYR319 ASN155, HIS287, LYS65, SER62, TYR153 ASN106, GLY66, HIS283, SER14, TRP280 PHE77, TYR66, HIS187 HIS43 ASP72, ASP92, GLU98, TYR7 ASP111, GLU113, TRP301, TYR184, TYR227 ARG45, GLU136, GLU246 ARG126, PHE253 GLU214 ARG289 ARG171, GLU123, GLU126, GLU96, SER170, TYR97 ASP47, GLU36, TYR161 TRP279, CYS314, HIS373, ASP396, TYR560 ASN184, GLN19, HIS164, SER25 HIS68, HIS83, THR66 ASP165, LYS125 ALA141, GLY186, GLU189, GLU209 CYS48, HIS102, MET64, PHE2, SER41 ARG176, ARG236, ASP154, LYS239 ASP255, CYS64, HIS274, LYS269, TRP272 GLN78, PHE79, THR80 CYS194, CYS82 ASP308, HIS338, SER202 ASP144, HIS139 ASP966, GLY918, HIS746, SER965 CYS163, GLU314, HIS303, HIS340, LYS335, PHE400 ASN286, CYS105, GLN99, HIS262, TRP288 ARG336, ASP221, HIS219, HIS320 CYS119, CYS408, CYS419, GLU410 ASP68, CYS103, CYS109, PHE70, TYR42, TYR71 ARG1327, ASP1335, GLN1332, SER1338 HIS125, GLY143, ASP126 ASP53, GLU35 ARG55, PHE60, GLN63, ASN102, PHE113, LEU122, HIS126 CYS36 SER92, LEU93, HIS201, ARG117, GLN250, GLN11 ARG137, ASP9, CYS66, HIS10 ASP17, GLU96, LYS132, THR156 ASP1102, LYS1167, LYS1201 ASP60, GLU206 LYS74, TYR93, HIS95, GLU117 GLY80, LYS66, SER167, SER35 HIS32, ASP33, ARG69, HIS82, ASP274 LYS70 GLU687, TYR728

102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135

1qfn 1qx3 1rba 1s6l 1s9c 1sll 1snz 1t0u 1tht 1tyf 1u7u 1uch 1ujn 1uok 1vas 1vie 1wd8 1x9y 1xtc 1xx2 1xyz 1zoi 1zym 2alr 2bkr 2bx4 2eng 2eql 2f9z 2fok 2gtr 2pec 2plc 2pth

A A A A C A B A A M A A B A A A A B A A A B A A A A A A C A A A A A

136 2ts1 137 3pva

A A

ARG8, GLY10, LYS18, TYR13, TYR72 CYS163, GLY122, HIS121 ASN192, HIS287, HIS321, LYS166, LYS191 CYS96, ASP99, CYS159 ASP193, GLY216, HIS198, ILE213 ASP318, GLU595, TYR713 GLU307, HIS176 ARG223, GLU80, HIS8 HIS241, SER114 ASP171, GLY68, HIS122, MET98, SER97 ASP210 ASP184, CYS95, GLN89, HIS169 ARG224, ASN228, GLU220, HIS235, LYS131, LYS210 ASP199, ASP329, GLU255 THR2, ARG22, GLN23, ARG26 GLN67, ILE68, LYS32, TYR69 ASP350, ASP473, CYS645, HIS471 ASN360, CYS243, GLN237, HIS340 ARG7, GLU110, GLU112, SER61 SER64, TYR150, SER318, GLU272, LYS67, LYS315 ASP756, GLU645, GLU754, HIS723 ALA122, ASP227, HIS256, SER97, THR98, TRP31 HIS189, THR168 LYS79, TYR49 ASP119, CYS163, HIS102, TRP103, TRP26 CYS145, HIS41 ASP10, ASP121 ASP53, GLU35 CYS27, HIS44, THR21 LYS469 LEU66, LEU115, ASP146 ARG218, ASP131 ARG84, ASP278, ASP46, HIS45, HIS93 ASN10, ASP93, HIS20 THR40, HIS45, HIS48, LYS82, ARG86, GLN173, LYS230, LYS233, THR234, ASP194 CYS1, ASN175, TYR82, ARG228


Table S1: Datasets used in present work. List of pdb

Table S1: Datasets used in present work. List of pdb

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