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topol.top
24869 lines (24837 loc) · 615 KB
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topol.top
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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5 0.8333
[ atomtypes ]
; name bond_type mass charge ptype sigma epsilon
amber94_1 BR 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_2 C 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_3 CA 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_4 CB 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_5 CC 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_6 CK 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_7 CM 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_8 CN 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_9 CQ 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_10 CR 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_11 CT 0.0000 0.0000 A 3.39967e-01 4.57730e-01
amber94_12 CV 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_13 CW 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_14 C* 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_15 Ca 0.0000 0.0000 A 3.05240e-01 1.92376e+00
amber94_16 F 0.0000 0.0000 A 3.11815e-01 2.55224e-01
amber94_17 H 0.0000 0.0000 A 1.06908e-01 6.56888e-02
amber94_18 HC 0.0000 0.0000 A 2.64953e-01 6.56888e-02
amber94_19 H1 0.0000 0.0000 A 2.47135e-01 6.56888e-02
amber94_20 H2 0.0000 0.0000 A 2.29317e-01 6.56888e-02
amber94_21 H3 0.0000 0.0000 A 2.11499e-01 6.56888e-02
amber94_22 HA 0.0000 0.0000 A 2.59964e-01 6.27600e-02
amber94_23 H4 0.0000 0.0000 A 2.51055e-01 6.27600e-02
amber94_24 H5 0.0000 0.0000 A 2.42146e-01 6.27600e-02
amber94_25 HO 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_26 HS 0.0000 0.0000 A 1.06908e-01 6.56888e-02
amber94_27 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_28 HP 0.0000 0.0000 A 1.95998e-01 6.56888e-02
amber94_29 I 0.0000 0.0000 A 4.18722e-01 1.67360e+00
amber94_30 Cl 0.0000 0.0000 A 4.40104e-01 4.18400e-01
amber94_31 Na 0.0000 0.0000 A 3.32840e-01 1.15897e-02
amber94_32 IB 0.0000 0.0000 A 8.90899e-01 4.18400e-01
amber94_33 Mg 0.0000 0.0000 A 1.41225e-01 3.74342e+00
amber94_34 N 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_35 NA 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_36 NB 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_37 NC 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_38 N2 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_39 N3 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_40 N* 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber94_41 O 0.0000 0.0000 A 2.95992e-01 8.78640e-01
amber94_42 OW 0.0000 0.0000 A 3.15061e-01 6.36386e-01
amber94_43 OH 0.0000 0.0000 A 3.06647e-01 8.80314e-01
amber94_44 OS 0.0000 0.0000 A 3.00001e-01 7.11280e-01
amber94_45 O2 0.0000 0.0000 A 2.95992e-01 8.78640e-01
amber94_46 P 0.0000 0.0000 A 3.74177e-01 8.36800e-01
amber94_47 S 0.0000 0.0000 A 3.56359e-01 1.04600e+00
amber94_48 SH 0.0000 0.0000 A 3.56359e-01 1.04600e+00
amber94_49 CU 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber94_50 FE 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_51 K 0.0000 0.0000 A 4.73602e-01 1.37235e-03
amber94_52 Rb 0.0000 0.0000 A 5.26699e-01 7.11280e-04
amber94_53 Cs 0.0000 0.0000 A 6.04920e-01 3.37230e-04
; spc water - use only with spc.itp & settles
amber94_54 OW 0.0000 0.0000 A 3.16557e-01 6.50629e-01
amber94_55 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_56 Li 0.0000 0.0000 A 2.02590e-01 7.65672e-02
amber94_57 Zn 0.0000 0.0000 A 1.95998e-01 5.23000e-02
amber94_58 Sr 0.0000 0.0000 A 3.10247e-01 4.94658e-01
amber94_59 Ba 0.0000 0.0000 A 3.78472e-01 1.97050e-01
;tip4p-EW
amber94_60 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_61 OW 0.0000 0.0000 A 3.16435e-01 6.80946e-01
; tip4p
amber94_62 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_63 OW 0.0000 0.0000 A 3.15365e-01 6.48520e-01
;tip5p
amber94_64 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber94_65 OW 0.0000 0.0000 A 3.12000e-01 6.69440e-01
;tip3p heavy
amber94_66 HW 4.0320 0.0000 A 0.00000e+00 0.00000e+00
amber94_67 OW 9.9520 0.0000 A 3.15061e-01 6.36386e-01
; dummy defs
; MW=Dummy mass for tip4p/EW/5p water extra point charge
MW MW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MNH3 MNH3 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MNH2 MNH2 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MCH3A MCH3A 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MCH3B MCH3B 0.0000 0.0000 A 0.00000e+00 0.00000e+00
[ bondtypes ]
; i j func b0 kb
OW HW 1 0.09572 462750.4 ; P water
HW HW 1 0.15136 462750.4 ; P water
C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
C N 1 0.13350 410032.0 ; 7,(1986),230; AA
C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
H N 1 0.10100 363171.2 ; 7,(1986),230; AA
H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
[ angletypes ]
; i j k func th0 cth
HW OW HW 1 104.520 836.800 ; TIP3P water
HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
CB C NA 1 111.300 585.760 ; NA
CB C O 1 128.800 669.440 ;
CM C NA 1 114.100 585.760 ;
CM C O 1 125.300 669.440 ;
CT C O 1 120.400 669.440 ;
CT C O2 1 117.000 585.760 ;
CT C OH 1 117.000 585.760 ;
N* C NA 1 115.400 585.760 ;
N* C NC 1 118.600 585.760 ;
N* C O 1 120.900 669.440 ;
NA C O 1 120.600 669.440 ;
NC C O 1 122.500 669.440 ;
CT C N 1 116.600 585.760 ; AA general
N C O 1 122.900 669.440 ; AA general
O C O 1 126.000 669.440 ; AA COO- terminal residues
O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
O C OH 1 126.000 669.440 ;
CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
CA C OH 1 120.000 585.760 ; AA tyr
C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CT 1 120.000 585.760 ;
CA CA HA 1 120.000 292.880 ;
CA CA H4 1 120.000 292.880 ;
CB CA HA 1 120.000 292.880 ;
CB CA H4 1 120.000 292.880 ;
CB CA N2 1 123.500 585.760 ;
CB CA NC 1 117.300 585.760 ;
CM CA N2 1 120.100 585.760 ;
CM CA NC 1 121.500 585.760 ;
N2 CA NA 1 116.000 585.760 ;
N2 CA NC 1 119.300 585.760 ;
NA CA NC 1 123.300 585.760 ;
C CA HA 1 120.000 292.880 ; AA tyr
N2 CA N2 1 120.000 585.760 ; AA arg
CN CA HA 1 120.000 292.880 ; AA trp
CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
C CB NB 1 130.000 585.760 ;
CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
CA CB NB 1 132.400 585.760 ;
CB CB N* 1 106.200 585.760 ;
CB CB NB 1 110.400 585.760 ;
CB CB NC 1 127.700 585.760 ;
N* CB NC 1 126.200 585.760 ;
C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
H5 CK N* 1 123.050 292.880 ;
H5 CK NB 1 123.050 292.880 ;
N* CK NB 1 113.900 585.760 ;
C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
C CM CT 1 119.700 585.760 ;
C CM HA 1 119.700 292.880 ;
C CM H4 1 119.700 292.880 ;
CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
CA CM HA 1 123.300 292.880 ;
CA CM H4 1 123.300 292.880 ;
CM CM CT 1 119.700 585.760 ;
CM CM HA 1 119.700 292.880 ;
CM CM H4 1 119.700 292.880 ;
CM CM N* 1 121.200 585.760 ;
H4 CM N* 1 119.100 292.880 ;
H5 CQ NC 1 115.450 292.880 ;
NC CQ NC 1 129.100 585.760 ;
CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
CT CT CT 1 109.500 334.720 ;
CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
CT CT N* 1 109.500 418.400 ;
CT CT OH 1 109.500 418.400 ;
CT CT OS 1 109.500 418.400 ;
HC CT HC 1 109.500 292.880 ;
H1 CT H1 1 109.500 292.880 ;
HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
N* CT OS 1 109.500 418.400 ;
H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
CT CT SH 1 108.600 418.400 ; AA cys
H2 CT H2 1 109.500 292.880 ; AA lys
H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
C CT N 1 110.100 527.184 ; AA general
CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
C CT CT 1 111.100 527.184 ; AA general
CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
CC CT CT 1 113.100 527.184 ; AA his
CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
C CT N3 1 111.200 669.440 ; AA amino terminal residues
C* CT CT 1 115.600 527.184 ; AA trp
C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
CT CC NA 1 120.000 585.760 ; AA his
CT CC CV 1 120.000 585.760 ; AA his
CT CC NB 1 120.000 585.760 ; AA his
CV CC NA 1 120.000 585.760 ; AA his
CW CC NA 1 120.000 585.760 ; AA his
CW CC NB 1 120.000 585.760 ; AA his
CT CC CW 1 120.000 585.760 ; AA his
H5 CR NA 1 120.000 292.880 ; AA his
H5 CR NB 1 120.000 292.880 ; AA his
NA CR NA 1 120.000 585.760 ; AA his
NA CR NB 1 120.000 585.760 ; AA his
CC CV H4 1 120.000 292.880 ; AA his
CC CV NB 1 120.000 585.760 ; AA his
H4 CV NB 1 120.000 292.880 ; AA his
CC CW H4 1 120.000 292.880 ; AA his
CC CW NA 1 120.000 585.760 ; AA his
H4 CW NA 1 120.000 292.880 ; AA his
C* CW H4 1 120.000 292.880 ; AA trp
C* CW NA 1 108.700 585.760 ; AA trp
CT C* CW 1 125.000 585.760 ; AA trp
CB C* CT 1 128.600 585.760 ; AA trp
CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CN NA 1 132.800 585.760 ; AA trp
CB CN NA 1 104.400 585.760 ; AA trp
CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C N CT 1 121.900 418.400 ; AA general
C N H 1 120.000 251.040 ; AA general, gln, asn,changed based on NMA nmodes
CT N H 1 118.040 251.040 ; AA general, changed based on NMA nmodes
CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
C N* CM 1 121.600 585.760 ;
C N* CT 1 117.600 585.760 ;
C N* H 1 119.200 251.040 ; changed based on NMA nmodes
CB N* CK 1 105.400 585.760 ;
CB N* CT 1 125.800 585.760 ;
CB N* H 1 125.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CK N* CT 1 128.800 585.760 ;
CK N* H 1 128.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CM N* CT 1 121.200 585.760 ;
CM N* H 1 121.200 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CA N2 H 1 120.000 292.880 ;
H N2 H 1 120.000 292.880 ;
CT N2 H 1 118.400 292.880 ; AA arg
CA N2 CT 1 123.200 418.400 ; AA arg
CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
CT N3 CT 1 109.500 418.400 ; AA pro/nt
H N3 H 1 109.500 292.880 ; AA lys, AA(end)
C NA C 1 126.400 585.760 ;
C NA CA 1 125.200 585.760 ;
C NA H 1 116.800 251.040 ; changed based on NMA nmodes
CA NA H 1 118.000 251.040 ; changed based on NMA nmodes
CC NA CR 1 120.000 585.760 ; AA his
CC NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CR NA CW 1 120.000 585.760 ; AA his
CR NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CW NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CN NA CW 1 111.600 585.760 ; AA trp
CN NA H 1 123.100 251.040 ; AA trp, changed based on NMA nmodes
CB NB CK 1 103.800 585.760 ;
CC NB CR 1 117.000 585.760 ; AA his
CR NB CV 1 117.000 585.760 ; AA his
C NC CA 1 120.500 585.760 ;
CA NC CB 1 112.200 585.760 ;
CA NC CQ 1 118.600 585.760 ;
CB NC CQ 1 111.000 585.760 ;
C OH HO 1 113.000 292.880 ;
CT OH HO 1 108.500 460.240 ;
HO OH P 1 108.500 376.560 ;
CT OS CT 1 109.500 502.080 ;
CT OS P 1 120.500 836.800 ;
P OS P 1 120.500 836.800 ;
O2 P OH 1 108.230 376.560 ;
O2 P O2 1 119.900 1171.520 ;
O2 P OS 1 108.230 836.800 ;
OH P OS 1 102.600 376.560 ;
OS P OS 1 102.600 376.560 ;
CT S CT 1 98.900 518.816 ; AA met
CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
HS SH HS 1 92.070 292.880 ; AA cys
F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
F CT H1 1 109.500 292.880 ; JCC,13,(1992),963;
N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
[ dihedraltypes ]
;i j k l func phase kd pn
;impropers treated as propers in GROMACS to use correct AMBER analytical function
CK CB N* CT 1 180.00 4.18400 2 ;
CM C N* CT 1 180.00 4.18400 2 ; dac guess, 9/94
CM C CM CT 1 180.00 4.60240 2 ;
CT O C OH 1 180.00 43.93200 2 ;
NA CV CC CT 1 180.00 4.60240 2 ;
NB CW CC CT 1 180.00 4.60240 2 ;
NA CW CC CT 1 180.00 4.60240 2 ;
CW CB C* CT 1 180.00 4.60240 2 ;
CA CA CA CT 1 180.00 4.60240 2 ;
C CM CM CT 1 180.00 4.60240 2 ; dac guess, 9/94
NC CM CA N2 1 180.00 4.60240 2 ; dac guess, 9/94
CB NC CA N2 1 180.00 4.60240 2 ; dac, 10/94
NA NC CA N2 1 180.00 4.60240 2 ; dac, 10/94
CA CA C OH 1 180.00 4.60240 2 ;
X O2 C O2 1 180.00 43.93200 2 ; JCC,7,(1986),230
X N2 CA N2 1 180.00 43.93200 2 ; JCC,7,(1986),230
X CT N CT 1 180.00 4.18400 2 ; JCC,7,(1986),230
X X C O 1 180.00 43.93200 2 ; JCC,7,(1986),230
X X N H 1 180.00 4.18400 2 ; JCC,7,(1986),230
X X N2 H 1 180.00 4.18400 2 ; JCC,7,(1986),230
X X NA H 1 180.00 4.18400 2 ; JCC,7,(1986),230
X X CA HA 1 180.00 4.60240 2 ; bsd.on C6H6 nmodes
X X CW H4 1 180.00 4.60240 2 ;
X X CR H5 1 180.00 4.60240 2 ;
X X CV H4 1 180.00 4.60240 2 ;
X X CQ H5 1 180.00 4.60240 2 ;
X X CK H5 1 180.00 4.60240 2 ;
X X CM H4 1 180.00 4.60240 2 ;
X X CM HA 1 180.00 4.60240 2 ;
X X CA H4 1 180.00 4.60240 2 ; bsd.on C6H6 nmodes
X X CA H5 1 180.00 4.60240 2 ; bsd.on C6H6 nmodes
[ dihedraltypes ]
;i j k l func C0 ... C5
;propers treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet
CT CT OS CT 3 2.439272 4.807416 -0.836800 -6.409888 0.000000 0.000000 ;
C N CT C 3 6.06680 -3.55640 -2.51040 0.00000 0.00000 0.00000 ; Kollman et al. 1997
N CT C N 3 6.06680 -3.55640 -2.51040 0.00000 0.00000 0.00000 ; Kollman et al. 1997
CT CT N C 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ;
CT CT C N 3 0.83680 0.00000 -2.76144 0.00000 3.34720 0.00000 ;
H N C O 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
CT S S CT 3 2.51040 7.53120 29.28800 -10.04160 0.00000 0.00000 ; JCC,7,(1986),230
OS CT CT OS 3 0.602496 1.807488 8.368000 -2.409984 0.000000 0.000000 ;
OS CT CT OH 3 0.602496 1.807488 8.368000 -2.409984 0.000000 0.000000 ;
OH CT CT OH 3 0.602496 1.807488 8.368000 -2.409984 0.000000 0.000000 ;
OH P OS CT 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; JCC,7,(1986),230
OS P OS CT 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; JCC,7,(1986),230
OS CT N* CK 3 14.64400 -10.46000 -4.18400 0.00000 0.00000 0.00000 ; sugar frag calc (PC)
OS CT N* CM 3 14.64400 -10.46000 -4.18400 0.00000 0.00000 0.00000 ; sugar frag calc (PC)
X C CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X C CB X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X C CM X 3 18.20040 0.00000 -18.20040 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X C N* X 3 12.13360 0.00000 -12.13360 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X C NA X 3 11.29680 0.00000 -11.29680 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X C NC X 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X C OH X 3 7.53120 0.00000 -7.53120 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CA CM X 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CA N2 X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ; reinterpolated 93'
X CA NA X 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CA NC X 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CB CB X 3 45.60560 0.00000 -45.60560 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CB N* X 3 13.80720 0.00000 -13.80720 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CB NB X 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CB NC X 3 34.72720 0.00000 -34.72720 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CK N* X 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CK NB X 3 83.68000 0.00000 -83.68000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CM CM X 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CM CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CM N* X 3 15.48080 0.00000 -15.48080 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CQ NC X 3 56.90240 0.00000 -56.90240 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CT CT X 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; JCC,7,(1986),230
X CT N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CT N* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CT N2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CT OH X 3 0.69733 2.09200 0.00000 -2.78933 0.00000 0.00000 ; JCC,7,(1986),230
X CT OS X 3 1.60387 4.81160 0.00000 -6.41547 0.00000 0.00000 ; JCC,7,(1986),230
X OH P X 3 1.04600 3.13800 0.00000 -4.18400 0.00000 0.00000 ; JCC,7,(1986),230
X OS P X 3 1.04600 3.13800 0.00000 -4.18400 0.00000 0.00000 ; JCC,7,(1986),230
X C N X 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; AA|check Wendy?&NMA
X CT N3 X 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; JCC,7,(1986),230
X CT S X 3 1.39467 4.18400 0.00000 -5.57867 0.00000 0.00000 ; JCC,7,(1986),230
X CT SH X 3 1.04600 3.13800 0.00000 -4.18400 0.00000 0.00000 ; JCC,7,(1986),230
X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ; intrpol.bsd.onC6H6aa
X C* CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; reinterpolated 93'
X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; reinterpolated 93'
X CC CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CC CV X 3 43.09520 0.00000 -43.09520 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CC CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6
X CC NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CC NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ; reinterpolated 93'
X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
X CW NA X 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; JCC,7,(1986),230
[ atomtypes ]
c3 c3 0.0000 0.0000 A 3.39967e-01 4.57730e-01
hc hc 0.0000 0.0000 A 2.64953e-01 6.56888e-02
ha ha 0.0000 0.0000 A 2.59964e-01 6.27600e-02
ca ca 0.0000 0.0000 A 3.39967e-01 3.59824e-01
[ moleculetype ]
; Name nrexcl
Protein 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
1 amber94_39 1 NMET N 1 0.1592 14.01 ; qtot 0.1592
2 amber94_17 1 NMET H1 2 0.1984 1.008 ; qtot 0.3576
3 amber94_17 1 NMET H2 2 0.1984 1.008 ; qtot 0.556
4 amber94_17 1 NMET H3 2 0.1984 1.008 ; qtot 0.7544
5 amber94_11 1 NMET CA 3 0.0221 12.01 ; qtot 0.7765
6 amber94_28 1 NMET HA 4 0.1116 1.008 ; qtot 0.8881
7 amber94_11 1 NMET CB 5 0.0865 12.01 ; qtot 0.9746
8 amber94_18 1 NMET HB1 6 0.0125 1.008 ; qtot 0.9871
9 amber94_18 1 NMET HB2 7 0.0125 1.008 ; qtot 0.9996
10 amber94_11 1 NMET CG 8 0.0334 12.01 ; qtot 1.033
11 amber94_19 1 NMET HG1 9 0.0292 1.008 ; qtot 1.062
12 amber94_19 1 NMET HG2 10 0.0292 1.008 ; qtot 1.091
13 amber94_47 1 NMET SD 11 -0.2774 32.06 ; qtot 0.814
14 amber94_11 1 NMET CE 12 -0.0341 12.01 ; qtot 0.7799
15 amber94_19 1 NMET HE1 13 0.0597 1.008 ; qtot 0.8396
16 amber94_19 1 NMET HE2 14 0.0597 1.008 ; qtot 0.8993
17 amber94_19 1 NMET HE3 15 0.0597 1.008 ; qtot 0.959
18 amber94_2 1 NMET C 16 0.6123 12.01 ; qtot 1.571
19 amber94_41 1 NMET O 17 -0.5713 16 ; qtot 1
20 amber94_34 2 ASN N 18 -0.4157 14.01 ; qtot 0.5843
21 amber94_17 2 ASN H 19 0.2719 1.008 ; qtot 0.8562
22 amber94_11 2 ASN CA 20 0.0143 12.01 ; qtot 0.8705
23 amber94_19 2 ASN HA 21 0.1048 1.008 ; qtot 0.9753
24 amber94_11 2 ASN CB 22 -0.2041 12.01 ; qtot 0.7712
25 amber94_18 2 ASN HB1 23 0.0797 1.008 ; qtot 0.8509
26 amber94_18 2 ASN HB2 24 0.0797 1.008 ; qtot 0.9306
27 amber94_2 2 ASN CG 25 0.713 12.01 ; qtot 1.644
28 amber94_41 2 ASN OD1 26 -0.5931 16 ; qtot 1.05
29 amber94_34 2 ASN ND2 27 -0.9191 14.01 ; qtot 0.1314
30 amber94_17 2 ASN HD21 28 0.4196 1.008 ; qtot 0.551
31 amber94_17 2 ASN HD22 29 0.4196 1.008 ; qtot 0.9706
32 amber94_2 2 ASN C 30 0.5973 12.01 ; qtot 1.568
33 amber94_41 2 ASN O 31 -0.5679 16 ; qtot 1
34 amber94_34 3 ILE N 32 -0.4157 14.01 ; qtot 0.5843
35 amber94_17 3 ILE H 33 0.2719 1.008 ; qtot 0.8562
36 amber94_11 3 ILE CA 34 -0.0597 12.01 ; qtot 0.7965
37 amber94_19 3 ILE HA 35 0.0869 1.008 ; qtot 0.8834
38 amber94_11 3 ILE CB 36 0.1303 12.01 ; qtot 1.014
39 amber94_18 3 ILE HB 37 0.0187 1.008 ; qtot 1.032
40 amber94_11 3 ILE CG2 38 -0.3204 12.01 ; qtot 0.712
41 amber94_18 3 ILE HG21 39 0.0882 1.008 ; qtot 0.8002
42 amber94_18 3 ILE HG22 40 0.0882 1.008 ; qtot 0.8884
43 amber94_18 3 ILE HG23 41 0.0882 1.008 ; qtot 0.9766
44 amber94_11 3 ILE CG1 42 -0.043 12.01 ; qtot 0.9336
45 amber94_18 3 ILE HG11 43 0.0236 1.008 ; qtot 0.9572
46 amber94_18 3 ILE HG12 44 0.0236 1.008 ; qtot 0.9808
47 amber94_11 3 ILE CD 45 -0.066 12.01 ; qtot 0.9148
48 amber94_18 3 ILE HD1 46 0.0186 1.008 ; qtot 0.9334
49 amber94_18 3 ILE HD2 47 0.0186 1.008 ; qtot 0.952
50 amber94_18 3 ILE HD3 48 0.0186 1.008 ; qtot 0.9706
51 amber94_2 3 ILE C 49 0.5973 12.01 ; qtot 1.568
52 amber94_41 3 ILE O 50 -0.5679 16 ; qtot 1
53 amber94_34 4 PHE N 51 -0.4157 14.01 ; qtot 0.5843
54 amber94_17 4 PHE H 52 0.2719 1.008 ; qtot 0.8562
55 amber94_11 4 PHE CA 53 -0.0024 12.01 ; qtot 0.8538
56 amber94_19 4 PHE HA 54 0.0978 1.008 ; qtot 0.9516
57 amber94_11 4 PHE CB 55 -0.0343 12.01 ; qtot 0.9173
58 amber94_18 4 PHE HB1 56 0.0295 1.008 ; qtot 0.9468
59 amber94_18 4 PHE HB2 57 0.0295 1.008 ; qtot 0.9763
60 amber94_3 4 PHE CG 58 0.0118 12.01 ; qtot 0.9881
61 amber94_3 4 PHE CD1 59 -0.1256 12.01 ; qtot 0.8625
62 amber94_22 4 PHE HD1 60 0.133 1.008 ; qtot 0.9955
63 amber94_3 4 PHE CE1 61 -0.1704 12.01 ; qtot 0.8251
64 amber94_22 4 PHE HE1 62 0.143 1.008 ; qtot 0.9681
65 amber94_3 4 PHE CZ 63 -0.1072 12.01 ; qtot 0.8609
66 amber94_22 4 PHE HZ 64 0.1297 1.008 ; qtot 0.9906
67 amber94_3 4 PHE CE2 65 -0.1704 12.01 ; qtot 0.8202
68 amber94_22 4 PHE HE2 66 0.143 1.008 ; qtot 0.9632
69 amber94_3 4 PHE CD2 67 -0.1256 12.01 ; qtot 0.8376
70 amber94_22 4 PHE HD2 68 0.133 1.008 ; qtot 0.9706
71 amber94_2 4 PHE C 69 0.5973 12.01 ; qtot 1.568
72 amber94_41 4 PHE O 70 -0.5679 16 ; qtot 1
73 amber94_34 5 GLU N 71 -0.5163 14.01 ; qtot 0.4837
74 amber94_17 5 GLU H 72 0.2936 1.008 ; qtot 0.7773
75 amber94_11 5 GLU CA 73 0.0397 12.01 ; qtot 0.817
76 amber94_19 5 GLU HA 74 0.1105 1.008 ; qtot 0.9275
77 amber94_11 5 GLU CB 75 0.056 12.01 ; qtot 0.9835
78 amber94_18 5 GLU HB1 76 -0.0173 1.008 ; qtot 0.9662
79 amber94_18 5 GLU HB2 77 -0.0173 1.008 ; qtot 0.9489
80 amber94_11 5 GLU CG 78 0.0136 12.01 ; qtot 0.9625
81 amber94_18 5 GLU HG1 79 -0.0425 1.008 ; qtot 0.92
82 amber94_18 5 GLU HG2 80 -0.0425 1.008 ; qtot 0.8775
83 amber94_2 5 GLU CD 81 0.8054 12.01 ; qtot 1.683
84 amber94_45 5 GLU OE1 82 -0.8188 16 ; qtot 0.8641
85 amber94_45 5 GLU OE2 83 -0.8188 16 ; qtot 0.0453
86 amber94_2 5 GLU C 84 0.5366 12.01 ; qtot 0.5819
87 amber94_41 5 GLU O 85 -0.5819 16 ; qtot 0
88 amber94_34 6 MET N 86 -0.4157 14.01 ; qtot -0.4157
89 amber94_17 6 MET H 87 0.2719 1.008 ; qtot -0.1438
90 amber94_11 6 MET CA 88 -0.0237 12.01 ; qtot -0.1675
91 amber94_19 6 MET HA 89 0.088 1.008 ; qtot -0.0795
92 amber94_11 6 MET CB 90 0.0342 12.01 ; qtot -0.0453
93 amber94_18 6 MET HB1 91 0.0241 1.008 ; qtot -0.0212
94 amber94_18 6 MET HB2 92 0.0241 1.008 ; qtot 0.0029
95 amber94_11 6 MET CG 93 0.0018 12.01 ; qtot 0.0047
96 amber94_19 6 MET HG1 94 0.044 1.008 ; qtot 0.0487
97 amber94_19 6 MET HG2 95 0.044 1.008 ; qtot 0.0927
98 amber94_47 6 MET SD 96 -0.2737 32.06 ; qtot -0.181
99 amber94_11 6 MET CE 97 -0.0536 12.01 ; qtot -0.2346
100 amber94_19 6 MET HE1 98 0.0684 1.008 ; qtot -0.1662
101 amber94_19 6 MET HE2 99 0.0684 1.008 ; qtot -0.0978
102 amber94_19 6 MET HE3 100 0.0684 1.008 ; qtot -0.0294
103 amber94_2 6 MET C 101 0.5973 12.01 ; qtot 0.5679
104 amber94_41 6 MET O 102 -0.5679 16 ; qtot 0
105 amber94_34 7 LEU N 103 -0.4157 14.01 ; qtot -0.4157
106 amber94_17 7 LEU H 104 0.2719 1.008 ; qtot -0.1438
107 amber94_11 7 LEU CA 105 -0.0518 12.01 ; qtot -0.1956
108 amber94_19 7 LEU HA 106 0.0922 1.008 ; qtot -0.1034
109 amber94_11 7 LEU CB 107 -0.1102 12.01 ; qtot -0.2136
110 amber94_18 7 LEU HB1 108 0.0457 1.008 ; qtot -0.1679
111 amber94_18 7 LEU HB2 109 0.0457 1.008 ; qtot -0.1222
112 amber94_11 7 LEU CG 110 0.3531 12.01 ; qtot 0.2309
113 amber94_18 7 LEU HG 111 -0.0361 1.008 ; qtot 0.1948
114 amber94_11 7 LEU CD1 112 -0.4121 12.01 ; qtot -0.2173
115 amber94_18 7 LEU HD11 113 0.1 1.008 ; qtot -0.1173
116 amber94_18 7 LEU HD12 114 0.1 1.008 ; qtot -0.0173
117 amber94_18 7 LEU HD13 115 0.1 1.008 ; qtot 0.0827
118 amber94_11 7 LEU CD2 116 -0.4121 12.01 ; qtot -0.3294
119 amber94_18 7 LEU HD21 117 0.1 1.008 ; qtot -0.2294
120 amber94_18 7 LEU HD22 118 0.1 1.008 ; qtot -0.1294
121 amber94_18 7 LEU HD23 119 0.1 1.008 ; qtot -0.0294
122 amber94_2 7 LEU C 120 0.5973 12.01 ; qtot 0.5679
123 amber94_41 7 LEU O 121 -0.5679 16 ; qtot 0
124 amber94_34 8 ARG N 122 -0.3479 14.01 ; qtot -0.3479
125 amber94_17 8 ARG H 123 0.2747 1.008 ; qtot -0.0732
126 amber94_11 8 ARG CA 124 -0.2637 12.01 ; qtot -0.3369
127 amber94_19 8 ARG HA 125 0.156 1.008 ; qtot -0.1809
128 amber94_11 8 ARG CB 126 -0.0007 12.01 ; qtot -0.1816
129 amber94_18 8 ARG HB1 127 0.0327 1.008 ; qtot -0.1489
130 amber94_18 8 ARG HB2 128 0.0327 1.008 ; qtot -0.1162
131 amber94_11 8 ARG CG 129 0.039 12.01 ; qtot -0.0772
132 amber94_18 8 ARG HG1 130 0.0285 1.008 ; qtot -0.0487
133 amber94_18 8 ARG HG2 131 0.0285 1.008 ; qtot -0.0202
134 amber94_11 8 ARG CD 132 0.0486 12.01 ; qtot 0.0284
135 amber94_19 8 ARG HD1 133 0.0687 1.008 ; qtot 0.0971
136 amber94_19 8 ARG HD2 134 0.0687 1.008 ; qtot 0.1658
137 amber94_38 8 ARG NE 135 -0.5295 14.01 ; qtot -0.3637
138 amber94_17 8 ARG HE 136 0.3456 1.008 ; qtot -0.0181
139 amber94_3 8 ARG CZ 137 0.8076 12.01 ; qtot 0.7895
140 amber94_38 8 ARG NH1 138 -0.8627 14.01 ; qtot -0.0732
141 amber94_17 8 ARG HH11 139 0.4478 1.008 ; qtot 0.3746
142 amber94_17 8 ARG HH12 140 0.4478 1.008 ; qtot 0.8224
143 amber94_38 8 ARG NH2 141 -0.8627 14.01 ; qtot -0.0403
144 amber94_17 8 ARG HH21 142 0.4478 1.008 ; qtot 0.4075
145 amber94_17 8 ARG HH22 143 0.4478 1.008 ; qtot 0.8553
146 amber94_2 8 ARG C 144 0.7341 12.01 ; qtot 1.589
147 amber94_41 8 ARG O 145 -0.5894 16 ; qtot 1
148 amber94_34 9 ILE N 146 -0.4157 14.01 ; qtot 0.5843
149 amber94_17 9 ILE H 147 0.2719 1.008 ; qtot 0.8562
150 amber94_11 9 ILE CA 148 -0.0597 12.01 ; qtot 0.7965
151 amber94_19 9 ILE HA 149 0.0869 1.008 ; qtot 0.8834
152 amber94_11 9 ILE CB 150 0.1303 12.01 ; qtot 1.014
153 amber94_18 9 ILE HB 151 0.0187 1.008 ; qtot 1.032
154 amber94_11 9 ILE CG2 152 -0.3204 12.01 ; qtot 0.712
155 amber94_18 9 ILE HG21 153 0.0882 1.008 ; qtot 0.8002
156 amber94_18 9 ILE HG22 154 0.0882 1.008 ; qtot 0.8884
157 amber94_18 9 ILE HG23 155 0.0882 1.008 ; qtot 0.9766
158 amber94_11 9 ILE CG1 156 -0.043 12.01 ; qtot 0.9336
159 amber94_18 9 ILE HG11 157 0.0236 1.008 ; qtot 0.9572
160 amber94_18 9 ILE HG12 158 0.0236 1.008 ; qtot 0.9808
161 amber94_11 9 ILE CD 159 -0.066 12.01 ; qtot 0.9148
162 amber94_18 9 ILE HD1 160 0.0186 1.008 ; qtot 0.9334
163 amber94_18 9 ILE HD2 161 0.0186 1.008 ; qtot 0.952
164 amber94_18 9 ILE HD3 162 0.0186 1.008 ; qtot 0.9706
165 amber94_2 9 ILE C 163 0.5973 12.01 ; qtot 1.568
166 amber94_41 9 ILE O 164 -0.5679 16 ; qtot 1
167 amber94_34 10 ASP N 165 -0.5163 14.01 ; qtot 0.4837
168 amber94_17 10 ASP H 166 0.2936 1.008 ; qtot 0.7773
169 amber94_11 10 ASP CA 167 0.0381 12.01 ; qtot 0.8154
170 amber94_19 10 ASP HA 168 0.088 1.008 ; qtot 0.9034
171 amber94_11 10 ASP CB 169 -0.0303 12.01 ; qtot 0.8731
172 amber94_18 10 ASP HB1 170 -0.0122 1.008 ; qtot 0.8609
173 amber94_18 10 ASP HB2 171 -0.0122 1.008 ; qtot 0.8487
174 amber94_2 10 ASP CG 172 0.7994 12.01 ; qtot 1.648
175 amber94_45 10 ASP OD1 173 -0.8014 16 ; qtot 0.8467
176 amber94_45 10 ASP OD2 174 -0.8014 16 ; qtot 0.0453
177 amber94_2 10 ASP C 175 0.5366 12.01 ; qtot 0.5819
178 amber94_41 10 ASP O 176 -0.5819 16 ; qtot 0
179 amber94_34 11 GLU N 177 -0.5163 14.01 ; qtot -0.5163
180 amber94_17 11 GLU H 178 0.2936 1.008 ; qtot -0.2227
181 amber94_11 11 GLU CA 179 0.0397 12.01 ; qtot -0.183
182 amber94_19 11 GLU HA 180 0.1105 1.008 ; qtot -0.0725
183 amber94_11 11 GLU CB 181 0.056 12.01 ; qtot -0.0165
184 amber94_18 11 GLU HB1 182 -0.0173 1.008 ; qtot -0.0338
185 amber94_18 11 GLU HB2 183 -0.0173 1.008 ; qtot -0.0511
186 amber94_11 11 GLU CG 184 0.0136 12.01 ; qtot -0.0375
187 amber94_18 11 GLU HG1 185 -0.0425 1.008 ; qtot -0.08
188 amber94_18 11 GLU HG2 186 -0.0425 1.008 ; qtot -0.1225
189 amber94_2 11 GLU CD 187 0.8054 12.01 ; qtot 0.6829
190 amber94_45 11 GLU OE1 188 -0.8188 16 ; qtot -0.1359
191 amber94_45 11 GLU OE2 189 -0.8188 16 ; qtot -0.9547
192 amber94_2 11 GLU C 190 0.5366 12.01 ; qtot -0.4181
193 amber94_41 11 GLU O 191 -0.5819 16 ; qtot -1
194 amber94_34 12 GLY N 192 -0.4157 14.01 ; qtot -1.416
195 amber94_17 12 GLY H 193 0.2719 1.008 ; qtot -1.144
196 amber94_11 12 GLY CA 194 -0.0252 12.01 ; qtot -1.169
197 amber94_19 12 GLY HA1 195 0.0698 1.008 ; qtot -1.099
198 amber94_19 12 GLY HA2 196 0.0698 1.008 ; qtot -1.029
199 amber94_2 12 GLY C 197 0.5973 12.01 ; qtot -0.4321
200 amber94_41 12 GLY O 198 -0.5679 16 ; qtot -1
201 amber94_34 13 LEU N 199 -0.4157 14.01 ; qtot -1.416
202 amber94_17 13 LEU H 200 0.2719 1.008 ; qtot -1.144
203 amber94_11 13 LEU CA 201 -0.0518 12.01 ; qtot -1.196
204 amber94_19 13 LEU HA 202 0.0922 1.008 ; qtot -1.103
205 amber94_11 13 LEU CB 203 -0.1102 12.01 ; qtot -1.214
206 amber94_18 13 LEU HB1 204 0.0457 1.008 ; qtot -1.168
207 amber94_18 13 LEU HB2 205 0.0457 1.008 ; qtot -1.122
208 amber94_11 13 LEU CG 206 0.3531 12.01 ; qtot -0.7691
209 amber94_18 13 LEU HG 207 -0.0361 1.008 ; qtot -0.8052
210 amber94_11 13 LEU CD1 208 -0.4121 12.01 ; qtot -1.217
211 amber94_18 13 LEU HD11 209 0.1 1.008 ; qtot -1.117
212 amber94_18 13 LEU HD12 210 0.1 1.008 ; qtot -1.017
213 amber94_18 13 LEU HD13 211 0.1 1.008 ; qtot -0.9173
214 amber94_11 13 LEU CD2 212 -0.4121 12.01 ; qtot -1.329
215 amber94_18 13 LEU HD21 213 0.1 1.008 ; qtot -1.229
216 amber94_18 13 LEU HD22 214 0.1 1.008 ; qtot -1.129
217 amber94_18 13 LEU HD23 215 0.1 1.008 ; qtot -1.029
218 amber94_2 13 LEU C 216 0.5973 12.01 ; qtot -0.4321
219 amber94_41 13 LEU O 217 -0.5679 16 ; qtot -1
220 amber94_34 14 ARG N 218 -0.3479 14.01 ; qtot -1.348
221 amber94_17 14 ARG H 219 0.2747 1.008 ; qtot -1.073
222 amber94_11 14 ARG CA 220 -0.2637 12.01 ; qtot -1.337
223 amber94_19 14 ARG HA 221 0.156 1.008 ; qtot -1.181
224 amber94_11 14 ARG CB 222 -0.0007 12.01 ; qtot -1.182
225 amber94_18 14 ARG HB1 223 0.0327 1.008 ; qtot -1.149
226 amber94_18 14 ARG HB2 224 0.0327 1.008 ; qtot -1.116
227 amber94_11 14 ARG CG 225 0.039 12.01 ; qtot -1.077
228 amber94_18 14 ARG HG1 226 0.0285 1.008 ; qtot -1.049
229 amber94_18 14 ARG HG2 227 0.0285 1.008 ; qtot -1.02
230 amber94_11 14 ARG CD 228 0.0486 12.01 ; qtot -0.9716
231 amber94_19 14 ARG HD1 229 0.0687 1.008 ; qtot -0.9029
232 amber94_19 14 ARG HD2 230 0.0687 1.008 ; qtot -0.8342
233 amber94_38 14 ARG NE 231 -0.5295 14.01 ; qtot -1.364
234 amber94_17 14 ARG HE 232 0.3456 1.008 ; qtot -1.018
235 amber94_3 14 ARG CZ 233 0.8076 12.01 ; qtot -0.2105
236 amber94_38 14 ARG NH1 234 -0.8627 14.01 ; qtot -1.073
237 amber94_17 14 ARG HH11 235 0.4478 1.008 ; qtot -0.6254
238 amber94_17 14 ARG HH12 236 0.4478 1.008 ; qtot -0.1776
239 amber94_38 14 ARG NH2 237 -0.8627 14.01 ; qtot -1.04
240 amber94_17 14 ARG HH21 238 0.4478 1.008 ; qtot -0.5925
241 amber94_17 14 ARG HH22 239 0.4478 1.008 ; qtot -0.1447
242 amber94_2 14 ARG C 240 0.7341 12.01 ; qtot 0.5894
243 amber94_41 14 ARG O 241 -0.5894 16 ; qtot 0
244 amber94_34 15 LEU N 242 -0.4157 14.01 ; qtot -0.4157
245 amber94_17 15 LEU H 243 0.2719 1.008 ; qtot -0.1438
246 amber94_11 15 LEU CA 244 -0.0518 12.01 ; qtot -0.1956
247 amber94_19 15 LEU HA 245 0.0922 1.008 ; qtot -0.1034
248 amber94_11 15 LEU CB 246 -0.1102 12.01 ; qtot -0.2136
249 amber94_18 15 LEU HB1 247 0.0457 1.008 ; qtot -0.1679
250 amber94_18 15 LEU HB2 248 0.0457 1.008 ; qtot -0.1222
251 amber94_11 15 LEU CG 249 0.3531 12.01 ; qtot 0.2309
252 amber94_18 15 LEU HG 250 -0.0361 1.008 ; qtot 0.1948
253 amber94_11 15 LEU CD1 251 -0.4121 12.01 ; qtot -0.2173
254 amber94_18 15 LEU HD11 252 0.1 1.008 ; qtot -0.1173
255 amber94_18 15 LEU HD12 253 0.1 1.008 ; qtot -0.0173
256 amber94_18 15 LEU HD13 254 0.1 1.008 ; qtot 0.0827
257 amber94_11 15 LEU CD2 255 -0.4121 12.01 ; qtot -0.3294
258 amber94_18 15 LEU HD21 256 0.1 1.008 ; qtot -0.2294
259 amber94_18 15 LEU HD22 257 0.1 1.008 ; qtot -0.1294
260 amber94_18 15 LEU HD23 258 0.1 1.008 ; qtot -0.0294
261 amber94_2 15 LEU C 259 0.5973 12.01 ; qtot 0.5679
262 amber94_41 15 LEU O 260 -0.5679 16 ; qtot 0
263 amber94_34 16 LYP N 261 -0.3479 14.01 ; qtot -0.3479
264 amber94_17 16 LYP H 262 0.2747 1.008 ; qtot -0.0732
265 amber94_11 16 LYP CA 263 -0.24 12.01 ; qtot -0.3132
266 amber94_19 16 LYP HA 264 0.1426 1.008 ; qtot -0.1706
267 amber94_11 16 LYP CB 265 -0.0094 12.01 ; qtot -0.18
268 amber94_18 16 LYP HB1 266 0.0362 1.008 ; qtot -0.1438
269 amber94_18 16 LYP HB2 267 0.0362 1.008 ; qtot -0.1076
270 amber94_11 16 LYP CG 268 0.0187 12.01 ; qtot -0.0889
271 amber94_18 16 LYP HG1 269 0.0103 1.008 ; qtot -0.0786
272 amber94_18 16 LYP HG2 270 0.0103 1.008 ; qtot -0.0683
273 amber94_11 16 LYP CD 271 -0.0479 12.01 ; qtot -0.1162
274 amber94_18 16 LYP HD1 272 0.0621 1.008 ; qtot -0.0541
275 amber94_18 16 LYP HD2 273 0.0621 1.008 ; qtot 0.008
276 amber94_11 16 LYP CE 274 -0.0143 12.01 ; qtot -0.0063
277 amber94_28 16 LYP HE1 275 0.1135 1.008 ; qtot 0.1072
278 amber94_28 16 LYP HE2 276 0.1135 1.008 ; qtot 0.2207
279 amber94_39 16 LYP NZ 277 -0.3854 14.01 ; qtot -0.1647
280 amber94_17 16 LYP HZ1 278 0.34 1.008 ; qtot 0.1753
281 amber94_17 16 LYP HZ2 279 0.34 1.008 ; qtot 0.5153
282 amber94_17 16 LYP HZ3 280 0.34 1.008 ; qtot 0.8553
283 amber94_2 16 LYP C 281 0.7341 12.01 ; qtot 1.589
284 amber94_41 16 LYP O 282 -0.5894 16 ; qtot 1
285 amber94_34 17 ILE N 283 -0.4157 14.01 ; qtot 0.5843
286 amber94_17 17 ILE H 284 0.2719 1.008 ; qtot 0.8562
287 amber94_11 17 ILE CA 285 -0.0597 12.01 ; qtot 0.7965
288 amber94_19 17 ILE HA 286 0.0869 1.008 ; qtot 0.8834
289 amber94_11 17 ILE CB 287 0.1303 12.01 ; qtot 1.014
290 amber94_18 17 ILE HB 288 0.0187 1.008 ; qtot 1.032
291 amber94_11 17 ILE CG2 289 -0.3204 12.01 ; qtot 0.712
292 amber94_18 17 ILE HG21 290 0.0882 1.008 ; qtot 0.8002
293 amber94_18 17 ILE HG22 291 0.0882 1.008 ; qtot 0.8884
294 amber94_18 17 ILE HG23 292 0.0882 1.008 ; qtot 0.9766
295 amber94_11 17 ILE CG1 293 -0.043 12.01 ; qtot 0.9336
296 amber94_18 17 ILE HG11 294 0.0236 1.008 ; qtot 0.9572
297 amber94_18 17 ILE HG12 295 0.0236 1.008 ; qtot 0.9808
298 amber94_11 17 ILE CD 296 -0.066 12.01 ; qtot 0.9148
299 amber94_18 17 ILE HD1 297 0.0186 1.008 ; qtot 0.9334
300 amber94_18 17 ILE HD2 298 0.0186 1.008 ; qtot 0.952
301 amber94_18 17 ILE HD3 299 0.0186 1.008 ; qtot 0.9706
302 amber94_2 17 ILE C 300 0.5973 12.01 ; qtot 1.568
303 amber94_41 17 ILE O 301 -0.5679 16 ; qtot 1
304 amber94_34 18 TYR N 302 -0.4157 14.01 ; qtot 0.5843
305 amber94_17 18 TYR H 303 0.2719 1.008 ; qtot 0.8562
306 amber94_11 18 TYR CA 304 -0.0014 12.01 ; qtot 0.8548
307 amber94_19 18 TYR HA 305 0.0876 1.008 ; qtot 0.9424
308 amber94_11 18 TYR CB 306 -0.0152 12.01 ; qtot 0.9272
309 amber94_18 18 TYR HB1 307 0.0295 1.008 ; qtot 0.9567
310 amber94_18 18 TYR HB2 308 0.0295 1.008 ; qtot 0.9862
311 amber94_3 18 TYR CG 309 -0.0011 12.01 ; qtot 0.9851
312 amber94_3 18 TYR CD1 310 -0.1906 12.01 ; qtot 0.7945
313 amber94_22 18 TYR HD1 311 0.1699 1.008 ; qtot 0.9644
314 amber94_3 18 TYR CE1 312 -0.2341 12.01 ; qtot 0.7303
315 amber94_22 18 TYR HE1 313 0.1656 1.008 ; qtot 0.8959
316 amber94_2 18 TYR CZ 314 0.3226 12.01 ; qtot 1.219
317 amber94_43 18 TYR OH 315 -0.5579 16 ; qtot 0.6606
318 amber94_25 18 TYR HH 316 0.3992 1.008 ; qtot 1.06
319 amber94_3 18 TYR CE2 317 -0.2341 12.01 ; qtot 0.8257
320 amber94_22 18 TYR HE2 318 0.1656 1.008 ; qtot 0.9913
321 amber94_3 18 TYR CD2 319 -0.1906 12.01 ; qtot 0.8007
322 amber94_22 18 TYR HD2 320 0.1699 1.008 ; qtot 0.9706
323 amber94_2 18 TYR C 321 0.5973 12.01 ; qtot 1.568
324 amber94_41 18 TYR O 322 -0.5679 16 ; qtot 1
325 amber94_34 19 LYP N 323 -0.3479 14.01 ; qtot 0.6521
326 amber94_17 19 LYP H 324 0.2747 1.008 ; qtot 0.9268
327 amber94_11 19 LYP CA 325 -0.24 12.01 ; qtot 0.6868
328 amber94_19 19 LYP HA 326 0.1426 1.008 ; qtot 0.8294
329 amber94_11 19 LYP CB 327 -0.0094 12.01 ; qtot 0.82
330 amber94_18 19 LYP HB1 328 0.0362 1.008 ; qtot 0.8562
331 amber94_18 19 LYP HB2 329 0.0362 1.008 ; qtot 0.8924
332 amber94_11 19 LYP CG 330 0.0187 12.01 ; qtot 0.9111
333 amber94_18 19 LYP HG1 331 0.0103 1.008 ; qtot 0.9214
334 amber94_18 19 LYP HG2 332 0.0103 1.008 ; qtot 0.9317
335 amber94_11 19 LYP CD 333 -0.0479 12.01 ; qtot 0.8838
336 amber94_18 19 LYP HD1 334 0.0621 1.008 ; qtot 0.9459
337 amber94_18 19 LYP HD2 335 0.0621 1.008 ; qtot 1.008
338 amber94_11 19 LYP CE 336 -0.0143 12.01 ; qtot 0.9937
339 amber94_28 19 LYP HE1 337 0.1135 1.008 ; qtot 1.107
340 amber94_28 19 LYP HE2 338 0.1135 1.008 ; qtot 1.221
341 amber94_39 19 LYP NZ 339 -0.3854 14.01 ; qtot 0.8353
342 amber94_17 19 LYP HZ1 340 0.34 1.008 ; qtot 1.175
343 amber94_17 19 LYP HZ2 341 0.34 1.008 ; qtot 1.515
344 amber94_17 19 LYP HZ3 342 0.34 1.008 ; qtot 1.855
345 amber94_2 19 LYP C 343 0.7341 12.01 ; qtot 2.589
346 amber94_41 19 LYP O 344 -0.5894 16 ; qtot 2
347 amber94_34 20 ASP N 345 -0.5163 14.01 ; qtot 1.484
348 amber94_17 20 ASP H 346 0.2936 1.008 ; qtot 1.777
349 amber94_11 20 ASP CA 347 0.0381 12.01 ; qtot 1.815
350 amber94_19 20 ASP HA 348 0.088 1.008 ; qtot 1.903
351 amber94_11 20 ASP CB 349 -0.0303 12.01 ; qtot 1.873
352 amber94_18 20 ASP HB1 350 -0.0122 1.008 ; qtot 1.861
353 amber94_18 20 ASP HB2 351 -0.0122 1.008 ; qtot 1.849
354 amber94_2 20 ASP CG 352 0.7994 12.01 ; qtot 2.648
355 amber94_45 20 ASP OD1 353 -0.8014 16 ; qtot 1.847
356 amber94_45 20 ASP OD2 354 -0.8014 16 ; qtot 1.045
357 amber94_2 20 ASP C 355 0.5366 12.01 ; qtot 1.582
358 amber94_41 20 ASP O 356 -0.5819 16 ; qtot 1
359 amber94_34 21 THR N 357 -0.4157 14.01 ; qtot 0.5843
360 amber94_17 21 THR H 358 0.2719 1.008 ; qtot 0.8562
361 amber94_11 21 THR CA 359 -0.0389 12.01 ; qtot 0.8173
362 amber94_19 21 THR HA 360 0.1007 1.008 ; qtot 0.918
363 amber94_11 21 THR CB 361 0.3654 12.01 ; qtot 1.283
364 amber94_19 21 THR HB 362 0.0043 1.008 ; qtot 1.288
365 amber94_11 21 THR CG2 363 -0.2438 12.01 ; qtot 1.044
366 amber94_18 21 THR HG21 364 0.0642 1.008 ; qtot 1.108
367 amber94_18 21 THR HG22 365 0.0642 1.008 ; qtot 1.172
368 amber94_18 21 THR HG23 366 0.0642 1.008 ; qtot 1.236
369 amber94_43 21 THR OG1 367 -0.6761 16 ; qtot 0.5604
370 amber94_25 21 THR HG1 368 0.4102 1.008 ; qtot 0.9706
371 amber94_2 21 THR C 369 0.5973 12.01 ; qtot 1.568
372 amber94_41 21 THR O 370 -0.5679 16 ; qtot 1
373 amber94_34 22 GLU N 371 -0.5163 14.01 ; qtot 0.4837
374 amber94_17 22 GLU H 372 0.2936 1.008 ; qtot 0.7773
375 amber94_11 22 GLU CA 373 0.0397 12.01 ; qtot 0.817
376 amber94_19 22 GLU HA 374 0.1105 1.008 ; qtot 0.9275
377 amber94_11 22 GLU CB 375 0.056 12.01 ; qtot 0.9835
378 amber94_18 22 GLU HB1 376 -0.0173 1.008 ; qtot 0.9662
379 amber94_18 22 GLU HB2 377 -0.0173 1.008 ; qtot 0.9489
380 amber94_11 22 GLU CG 378 0.0136 12.01 ; qtot 0.9625
381 amber94_18 22 GLU HG1 379 -0.0425 1.008 ; qtot 0.92
382 amber94_18 22 GLU HG2 380 -0.0425 1.008 ; qtot 0.8775
383 amber94_2 22 GLU CD 381 0.8054 12.01 ; qtot 1.683
384 amber94_45 22 GLU OE1 382 -0.8188 16 ; qtot 0.8641
385 amber94_45 22 GLU OE2 383 -0.8188 16 ; qtot 0.0453
386 amber94_2 22 GLU C 384 0.5366 12.01 ; qtot 0.5819
387 amber94_41 22 GLU O 385 -0.5819 16 ; qtot 0
388 amber94_34 23 GLY N 386 -0.4157 14.01 ; qtot -0.4157
389 amber94_17 23 GLY H 387 0.2719 1.008 ; qtot -0.1438
390 amber94_11 23 GLY CA 388 -0.0252 12.01 ; qtot -0.169
391 amber94_19 23 GLY HA1 389 0.0698 1.008 ; qtot -0.0992
392 amber94_19 23 GLY HA2 390 0.0698 1.008 ; qtot -0.0294
393 amber94_2 23 GLY C 391 0.5973 12.01 ; qtot 0.5679
394 amber94_41 23 GLY O 392 -0.5679 16 ; qtot 0
395 amber94_34 24 TYR N 393 -0.4157 14.01 ; qtot -0.4157
396 amber94_17 24 TYR H 394 0.2719 1.008 ; qtot -0.1438
397 amber94_11 24 TYR CA 395 -0.0014 12.01 ; qtot -0.1452
398 amber94_19 24 TYR HA 396 0.0876 1.008 ; qtot -0.0576
399 amber94_11 24 TYR CB 397 -0.0152 12.01 ; qtot -0.0728
400 amber94_18 24 TYR HB1 398 0.0295 1.008 ; qtot -0.0433
401 amber94_18 24 TYR HB2 399 0.0295 1.008 ; qtot -0.0138
402 amber94_3 24 TYR CG 400 -0.0011 12.01 ; qtot -0.0149
403 amber94_3 24 TYR CD1 401 -0.1906 12.01 ; qtot -0.2055
404 amber94_22 24 TYR HD1 402 0.1699 1.008 ; qtot -0.0356
405 amber94_3 24 TYR CE1 403 -0.2341 12.01 ; qtot -0.2697
406 amber94_22 24 TYR HE1 404 0.1656 1.008 ; qtot -0.1041
407 amber94_2 24 TYR CZ 405 0.3226 12.01 ; qtot 0.2185
408 amber94_43 24 TYR OH 406 -0.5579 16 ; qtot -0.3394
409 amber94_25 24 TYR HH 407 0.3992 1.008 ; qtot 0.0598
410 amber94_3 24 TYR CE2 408 -0.2341 12.01 ; qtot -0.1743
411 amber94_22 24 TYR HE2 409 0.1656 1.008 ; qtot -0.0087
412 amber94_3 24 TYR CD2 410 -0.1906 12.01 ; qtot -0.1993
413 amber94_22 24 TYR HD2 411 0.1699 1.008 ; qtot -0.0294
414 amber94_2 24 TYR C 412 0.5973 12.01 ; qtot 0.5679
415 amber94_41 24 TYR O 413 -0.5679 16 ; qtot 0
416 amber94_34 25 TYR N 414 -0.4157 14.01 ; qtot -0.4157
417 amber94_17 25 TYR H 415 0.2719 1.008 ; qtot -0.1438
418 amber94_11 25 TYR CA 416 -0.0014 12.01 ; qtot -0.1452
419 amber94_19 25 TYR HA 417 0.0876 1.008 ; qtot -0.0576
420 amber94_11 25 TYR CB 418 -0.0152 12.01 ; qtot -0.0728
421 amber94_18 25 TYR HB1 419 0.0295 1.008 ; qtot -0.0433
422 amber94_18 25 TYR HB2 420 0.0295 1.008 ; qtot -0.0138
423 amber94_3 25 TYR CG 421 -0.0011 12.01 ; qtot -0.0149
424 amber94_3 25 TYR CD1 422 -0.1906 12.01 ; qtot -0.2055
425 amber94_22 25 TYR HD1 423 0.1699 1.008 ; qtot -0.0356
426 amber94_3 25 TYR CE1 424 -0.2341 12.01 ; qtot -0.2697
427 amber94_22 25 TYR HE1 425 0.1656 1.008 ; qtot -0.1041
428 amber94_2 25 TYR CZ 426 0.3226 12.01 ; qtot 0.2185
429 amber94_43 25 TYR OH 427 -0.5579 16 ; qtot -0.3394
430 amber94_25 25 TYR HH 428 0.3992 1.008 ; qtot 0.0598
431 amber94_3 25 TYR CE2 429 -0.2341 12.01 ; qtot -0.1743
432 amber94_22 25 TYR HE2 430 0.1656 1.008 ; qtot -0.0087
433 amber94_3 25 TYR CD2 431 -0.1906 12.01 ; qtot -0.1993
434 amber94_22 25 TYR HD2 432 0.1699 1.008 ; qtot -0.0294
435 amber94_2 25 TYR C 433 0.5973 12.01 ; qtot 0.5679
436 amber94_41 25 TYR O 434 -0.5679 16 ; qtot 0
437 amber94_34 26 THR N 435 -0.4157 14.01 ; qtot -0.4157
438 amber94_17 26 THR H 436 0.2719 1.008 ; qtot -0.1438
439 amber94_11 26 THR CA 437 -0.0389 12.01 ; qtot -0.1827
440 amber94_19 26 THR HA 438 0.1007 1.008 ; qtot -0.082
441 amber94_11 26 THR CB 439 0.3654 12.01 ; qtot 0.2834
442 amber94_19 26 THR HB 440 0.0043 1.008 ; qtot 0.2877
443 amber94_11 26 THR CG2 441 -0.2438 12.01 ; qtot 0.0439
444 amber94_18 26 THR HG21 442 0.0642 1.008 ; qtot 0.1081
445 amber94_18 26 THR HG22 443 0.0642 1.008 ; qtot 0.1723
446 amber94_18 26 THR HG23 444 0.0642 1.008 ; qtot 0.2365
447 amber94_43 26 THR OG1 445 -0.6761 16 ; qtot -0.4396
448 amber94_25 26 THR HG1 446 0.4102 1.008 ; qtot -0.0294
449 amber94_2 26 THR C 447 0.5973 12.01 ; qtot 0.5679
450 amber94_41 26 THR O 448 -0.5679 16 ; qtot 0
451 amber94_34 27 ILE N 449 -0.4157 14.01 ; qtot -0.4157
452 amber94_17 27 ILE H 450 0.2719 1.008 ; qtot -0.1438
453 amber94_11 27 ILE CA 451 -0.0597 12.01 ; qtot -0.2035
454 amber94_19 27 ILE HA 452 0.0869 1.008 ; qtot -0.1166
455 amber94_11 27 ILE CB 453 0.1303 12.01 ; qtot 0.0137
456 amber94_18 27 ILE HB 454 0.0187 1.008 ; qtot 0.0324
457 amber94_11 27 ILE CG2 455 -0.3204 12.01 ; qtot -0.288
458 amber94_18 27 ILE HG21 456 0.0882 1.008 ; qtot -0.1998
459 amber94_18 27 ILE HG22 457 0.0882 1.008 ; qtot -0.1116
460 amber94_18 27 ILE HG23 458 0.0882 1.008 ; qtot -0.0234
461 amber94_11 27 ILE CG1 459 -0.043 12.01 ; qtot -0.0664
462 amber94_18 27 ILE HG11 460 0.0236 1.008 ; qtot -0.0428
463 amber94_18 27 ILE HG12 461 0.0236 1.008 ; qtot -0.0192
464 amber94_11 27 ILE CD 462 -0.066 12.01 ; qtot -0.0852
465 amber94_18 27 ILE HD1 463 0.0186 1.008 ; qtot -0.0666
466 amber94_18 27 ILE HD2 464 0.0186 1.008 ; qtot -0.048
467 amber94_18 27 ILE HD3 465 0.0186 1.008 ; qtot -0.0294
468 amber94_2 27 ILE C 466 0.5973 12.01 ; qtot 0.5679
469 amber94_41 27 ILE O 467 -0.5679 16 ; qtot 0
470 amber94_34 28 GLY N 468 -0.4157 14.01 ; qtot -0.4157
471 amber94_17 28 GLY H 469 0.2719 1.008 ; qtot -0.1438
472 amber94_11 28 GLY CA 470 -0.0252 12.01 ; qtot -0.169
473 amber94_19 28 GLY HA1 471 0.0698 1.008 ; qtot -0.0992
474 amber94_19 28 GLY HA2 472 0.0698 1.008 ; qtot -0.0294
475 amber94_2 28 GLY C 473 0.5973 12.01 ; qtot 0.5679
476 amber94_41 28 GLY O 474 -0.5679 16 ; qtot 0
477 amber94_34 29 ILE N 475 -0.4157 14.01 ; qtot -0.4157
478 amber94_17 29 ILE H 476 0.2719 1.008 ; qtot -0.1438
479 amber94_11 29 ILE CA 477 -0.0597 12.01 ; qtot -0.2035
480 amber94_19 29 ILE HA 478 0.0869 1.008 ; qtot -0.1166
481 amber94_11 29 ILE CB 479 0.1303 12.01 ; qtot 0.0137
482 amber94_18 29 ILE HB 480 0.0187 1.008 ; qtot 0.0324
483 amber94_11 29 ILE CG2 481 -0.3204 12.01 ; qtot -0.288
484 amber94_18 29 ILE HG21 482 0.0882 1.008 ; qtot -0.1998
485 amber94_18 29 ILE HG22 483 0.0882 1.008 ; qtot -0.1116
486 amber94_18 29 ILE HG23 484 0.0882 1.008 ; qtot -0.0234
487 amber94_11 29 ILE CG1 485 -0.043 12.01 ; qtot -0.0664
488 amber94_18 29 ILE HG11 486 0.0236 1.008 ; qtot -0.0428
489 amber94_18 29 ILE HG12 487 0.0236 1.008 ; qtot -0.0192
490 amber94_11 29 ILE CD 488 -0.066 12.01 ; qtot -0.0852
491 amber94_18 29 ILE HD1 489 0.0186 1.008 ; qtot -0.0666
492 amber94_18 29 ILE HD2 490 0.0186 1.008 ; qtot -0.048
493 amber94_18 29 ILE HD3 491 0.0186 1.008 ; qtot -0.0294
494 amber94_2 29 ILE C 492 0.5973 12.01 ; qtot 0.5679
495 amber94_41 29 ILE O 493 -0.5679 16 ; qtot 0
496 amber94_34 30 GLY N 494 -0.4157 14.01 ; qtot -0.4157
497 amber94_17 30 GLY H 495 0.2719 1.008 ; qtot -0.1438
498 amber94_11 30 GLY CA 496 -0.0252 12.01 ; qtot -0.169
499 amber94_19 30 GLY HA1 497 0.0698 1.008 ; qtot -0.0992
500 amber94_19 30 GLY HA2 498 0.0698 1.008 ; qtot -0.0294
501 amber94_2 30 GLY C 499 0.5973 12.01 ; qtot 0.5679
502 amber94_41 30 GLY O 500 -0.5679 16 ; qtot 0
503 amber94_34 31 HIE N 501 -0.4157 14.01 ; qtot -0.4157
504 amber94_17 31 HIE H 502 0.2719 1.008 ; qtot -0.1438
505 amber94_11 31 HIE CA 503 -0.0581 12.01 ; qtot -0.2019
506 amber94_19 31 HIE HA 504 0.136 1.008 ; qtot -0.0659
507 amber94_11 31 HIE CB 505 -0.0074 12.01 ; qtot -0.0733
508 amber94_18 31 HIE HB1 506 0.0367 1.008 ; qtot -0.0366
509 amber94_18 31 HIE HB2 507 0.0367 1.008 ; qtot 0.0001
510 amber94_5 31 HIE CG 508 0.1868 12.01 ; qtot 0.1869
511 amber94_36 31 HIE ND1 509 -0.5432 14.01 ; qtot -0.3563
512 amber94_10 31 HIE CE1 510 0.1635 12.01 ; qtot -0.1928