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|
; PARM96 for DNA, RNA and proteins with TIP3P Water. USE SCEE=1.2 in energy progs
; converted from parm96.dat using amber2ini
;
[Options]
key:0
@SCEE=1.2
; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here!
[HydrophilicTypes]
; ignored
;
C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2
[QuadraticBondStretch]
ver:version key:I key:J value:k value:r0 value:comment
@unit_k=kcal/mol
@unit_r0=Angstrom
;
;
; Rev I J k r0 comment
; --- --- --- ---------- ---------- -----------------------
1.0 OW HW 553.000 0.95720 "! TIP3P water"
1.0 HW HW 553.000 1.51360 "TIP3P water"
1.0 C CA 469.000 1.40900 "JCC,7,(1986),230; TYR"
1.0 C CB 447.000 1.41900 "JCC,7,(1986),230; GUA"
1.0 C CM 410.000 1.44400 "JCC,7,(1986),230; THY,URA"
1.0 C CT 317.000 1.52200 "JCC,7,(1986),230; AA"
1.0 C N* 424.000 1.38300 "JCC,7,(1986),230; CYT,URA"
1.0 C NA 418.000 1.38800 "JCC,7,(1986),230; GUA.URA"
1.0 C NC 457.000 1.35800 "JCC,7,(1986),230; CYT"
1.0 C O 570.000 1.22900 "JCC,7,(1986),230; AA,CYT,GUA,THY,URA"
1.0 C O2 656.000 1.25000 "JCC,7,(1986),230; GLU,ASP"
1.0 C OH 450.000 1.36400 "JCC,7,(1986),230; TYR"
1.0 CA CA 469.000 1.40000 "JCC,7,(1986),230; BENZENE,PHE,TRP,TYR"
1.0 CA CB 469.000 1.40400 "JCC,7,(1986),230; ADE,TRP"
1.0 CA CM 427.000 1.43300 "JCC,7,(1986),230; CYT"
1.0 CA CT 317.000 1.51000 "JCC,7,(1986),230; PHE,TYR"
1.0 CA HA 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR"
1.0 CA H4 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; no assigned"
1.0 CA N2 481.000 1.34000 "JCC,7,(1986),230; ARG,CYT,GUA"
1.0 CA NA 427.000 1.38100 "JCC,7,(1986),230; GUA"
1.0 CA NC 483.000 1.33900 "JCC,7,(1986),230; ADE,CYT,GUA"
1.0 CB CB 520.000 1.37000 "JCC,7,(1986),230; ADE,GUA"
1.0 CB N* 436.000 1.37400 "JCC,7,(1986),230; ADE,GUA"
1.0 CB NB 414.000 1.39100 "JCC,7,(1986),230; ADE,GUA"
1.0 CB NC 461.000 1.35400 "JCC,7,(1986),230; ADE,GUA"
1.0 CK H5 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; ADE,GUA"
1.0 CK N* 440.000 1.37100 "JCC,7,(1986),230; ADE,GUA"
1.0 CK NB 529.000 1.30400 "JCC,7,(1986),230; ADE,GUA"
1.0 CM CM 549.000 1.35000 "JCC,7,(1986),230; CYT,THY,URA"
1.0 CM CT 317.000 1.51000 "JCC,7,(1986),230; THY"
1.0 CM HA 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; CYT,URA"
1.0 CM H4 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; CYT,URA"
1.0 CM H5 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; not assigned"
1.0 CM N* 448.000 1.36500 "JCC,7,(1986),230; CYT,THY,URA"
1.0 CQ H5 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; ADE"
1.0 CQ NC 502.000 1.32400 "JCC,7,(1986),230; ADE"
1.0 CT CT 310.000 1.52600 "JCC,7,(1986),230; AA, SUGARS"
1.0 CT HC 340.000 1.09000 "changed from 331 bsd on NMA nmodes; AA, SUGARS"
1.0 CT H1 340.000 1.09000 "changed from 331 bsd on NMA nmodes; AA, RIBOSE"
1.0 CT H2 340.000 1.09000 "changed from 331 bsd on NMA nmodes; SUGARS"
1.0 CT H3 340.000 1.09000 "changed from 331 bsd on NMA nmodes; not assigned"
1.0 CT HP 340.000 1.09000 "changed from 331; AA-lysine, methyl ammonium cation"
1.0 CT N* 337.000 1.47500 "JCC,7,(1986),230; ADE,CYT,GUA,THY,URA"
1.0 CT N2 337.000 1.46300 "JCC,7,(1986),230; ARG"
1.0 CT OH 320.000 1.41000 "JCC,7,(1986),230; SUGARS"
1.0 CT OS 320.000 1.41000 "JCC,7,(1986),230; NUCLEIC ACIDS"
1.0 H N2 434.000 1.01000 "JCC,7,(1986),230; ADE,CYT,GUA,ARG"
1.0 H N* 434.000 1.01000 "for plain unmethylated bases ADE,CYT,GUA,ARG"
1.0 H NA 434.000 1.01000 "JCC,7,(1986),230; GUA,URA,HIS"
1.0 HO OH 553.000 0.96000 "JCC,7,(1986),230; SUGARS,SER,TYR"
1.0 HO OS 553.000 0.96000 "JCC,7,(1986),230; NUCLEOTIDE ENDS"
1.0 O2 P 525.000 1.48000 "JCC,7,(1986),230; NA PHOSPHATES"
1.0 OH P 230.000 1.61000 "JCC,7,(1986),230; NA PHOSPHATES"
1.0 OS P 230.000 1.61000 "JCC,7,(1986),230; NA PHOSPHATES"
1.0 C* HC 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes, not needed AA"
1.0 C N 490.000 1.33500 "JCC,7,(1986),230; AA"
1.0 C* CB 388.000 1.45900 "JCC,7,(1986),230; TRP"
1.0 C* CT 317.000 1.49500 "JCC,7,(1986),230; TRP"
1.0 C* CW 546.000 1.35200 "JCC,7,(1986),230; TRP"
1.0 CA CN 469.000 1.40000 "JCC,7,(1986),230; TRP"
1.0 CB CN 447.000 1.41900 "JCC,7,(1986),230; TRP"
1.0 CC CT 317.000 1.50400 "JCC,7,(1986),230; HIS"
1.0 CC CV 512.000 1.37500 "JCC,7,(1986),230; HIS(delta)"
1.0 CC CW 518.000 1.37100 "JCC,7,(1986),230; HIS(epsilon)"
1.0 CC NA 422.000 1.38500 "JCC,7,(1986),230; HIS"
1.0 CC NB 410.000 1.39400 "JCC,7,(1986),230; HIS"
1.0 CN NA 428.000 1.38000 "JCC,7,(1986),230; TRP"
1.0 CR H5 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes;HIS"
1.0 CR NA 477.000 1.34300 "JCC,7,(1986),230; HIS"
1.0 CR NB 488.000 1.33500 "JCC,7,(1986),230; HIS"
1.0 CT N 337.000 1.44900 "JCC,7,(1986),230; AA"
1.0 CT N3 367.000 1.47100 "JCC,7,(1986),230; LYS"
1.0 CT S 227.000 1.81000 "changed from 222.0 based on dimethylS nmodes"
1.0 CT SH 237.000 1.81000 "changed from 222.0 based on methanethiol nmodes"
1.0 CV H4 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes; HIS"
1.0 CV NB 410.000 1.39400 "JCC,7,(1986),230; HIS"
1.0 CW H4 367.000 1.08000 "changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)"
1.0 CW NA 427.000 1.38100 "JCC,7,(1986),230; HIS,TRP"
1.0 H N 434.000 1.01000 "JCC,7,(1986),230; AA"
1.0 H N3 434.000 1.01000 "JCC,7,(1986),230; LYS "
1.0 HS SH 274.000 1.33600 "JCC,7,(1986),230; CYS"
1.0 S S 166.000 2.03800 "JCC,7,(1986),230; CYX (SCHERAGA)"
1.0 CT F 367.000 1.38000 "JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3"
[QuadraticAngleBend]
ver:version key:I key:J key:K value:k value:theta0 value:comment
@unit_k=kcal/mol
@unit_theta0=degree
;
;
; Rev I J K k r0 comment
; --- --- --- --- ---------- ---------- -----------------------
1.0 HW OW HW 100.00000 104.52000 "TIP3P water"
1.0 HW HW OW 0.00000 127.74000 "(found in crystallographic water with 3 bonds)"
1.0 CB C NA 70.00000 111.30000 "NA"
1.0 CB C O 80.00000 128.80000 ""
1.0 CM C NA 70.00000 114.10000 ""
1.0 CM C O 80.00000 125.30000 ""
1.0 CT C O 80.00000 120.40000 ""
1.0 CT C O2 70.00000 117.00000 ""
1.0 CT C OH 70.00000 117.00000 ""
1.0 N* C NA 70.00000 115.40000 ""
1.0 N* C NC 70.00000 118.60000 ""
1.0 N* C O 80.00000 120.90000 ""
1.0 NA C O 80.00000 120.60000 ""
1.0 NC C O 80.00000 122.50000 ""
1.0 CT C N 70.00000 116.60000 "AA general"
1.0 N C O 80.00000 122.90000 "AA general"
1.0 O C O 80.00000 126.00000 "AA COO- terminal residues"
1.0 O2 C O2 80.00000 126.00000 "AA GLU (SCH JPC 79,2379)"
1.0 O C OH 80.00000 126.00000 ""
1.0 CA C CA 63.00000 120.00000 "changed from 85.0 bsd on C6H6 nmodes; AA tyr"
1.0 CA C OH 70.00000 120.00000 "AA tyr"
1.0 C CA CA 63.00000 120.00000 "changed from 85.0 bsd on C6H6 nmodes"
1.0 CA CA CA 63.00000 120.00000 "changed from 85.0 bsd on C6H6 nmodes"
1.0 CA CA CB 63.00000 120.00000 "changed from 85.0 bsd on C6H6 nmodes"
1.0 CA CA CT 70.00000 120.00000 ""
1.0 CA CA HA 35.00000 120.00000 ""
1.0 CA CA H4 35.00000 120.00000 ""
1.0 CB CA HA 35.00000 120.00000 ""
1.0 CB CA H4 35.00000 120.00000 ""
1.0 CB CA N2 70.00000 123.50000 ""
1.0 CB CA NC 70.00000 117.30000 ""
1.0 CM CA N2 70.00000 120.10000 ""
1.0 CM CA NC 70.00000 121.50000 ""
1.0 N2 CA NA 70.00000 116.00000 ""
1.0 N2 CA NC 70.00000 119.30000 ""
1.0 NA CA NC 70.00000 123.30000 ""
1.0 C CA HA 35.00000 120.00000 "AA tyr"
1.0 N2 CA N2 70.00000 120.00000 "AA arg"
1.0 CN CA HA 35.00000 120.00000 "AA trp"
1.0 CA CA CN 63.00000 120.00000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 C CB CB 63.00000 119.20000 "changed from 85.0 bsd on C6H6 nmodes; NA gua"
1.0 C CB NB 70.00000 130.00000 ""
1.0 CA CB CB 63.00000 117.30000 "changed from 85.0 bsd on C6H6 nmodes; NA ade"
1.0 CA CB NB 70.00000 132.40000 ""
1.0 CB CB N* 70.00000 106.20000 ""
1.0 CB CB NB 70.00000 110.40000 ""
1.0 CB CB NC 70.00000 127.70000 ""
1.0 N* CB NC 70.00000 126.20000 ""
1.0 C* CB CA 63.00000 134.90000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 C* CB CN 63.00000 108.80000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 CA CB CN 63.00000 116.20000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 H5 CK N* 35.00000 123.05000 ""
1.0 H5 CK NB 35.00000 123.05000 ""
1.0 N* CK NB 70.00000 113.90000 ""
1.0 C CM CM 63.00000 120.70000 "changed from 85.0 bsd on C6H6 nmodes; NA thy"
1.0 C CM CT 70.00000 119.70000 ""
1.0 C CM HA 35.00000 119.70000 ""
1.0 C CM H4 35.00000 119.70000 ""
1.0 CA CM CM 63.00000 117.00000 "changed from 85.0 bsd on C6H6 nmodes; NA cyt"
1.0 CA CM HA 35.00000 123.30000 ""
1.0 CA CM H4 35.00000 123.30000 ""
1.0 CM CM CT 70.00000 119.70000 ""
1.0 CM CM HA 35.00000 119.70000 ""
1.0 CM CM H4 35.00000 119.70000 ""
1.0 CM CM N* 70.00000 121.20000 ""
1.0 H4 CM N* 35.00000 119.10000 ""
1.0 H5 CQ NC 35.00000 115.45000 ""
1.0 NC CQ NC 70.00000 129.10000 ""
1.0 CM CT HC 50.00000 109.50000 "changed based on NMA nmodes"
1.0 CT CT CT 40.00000 109.50000 ""
1.0 CT CT HC 50.00000 109.50000 "changed based on NMA nmodes"
1.0 CT CT H1 50.00000 109.50000 "changed based on NMA nmodes"
1.0 CT CT H2 50.00000 109.50000 "changed based on NMA nmodes"
1.0 CT CT HP 50.00000 109.50000 "changed based on NMA nmodes"
1.0 CT CT N* 50.00000 109.50000 ""
1.0 CT CT OH 50.00000 109.50000 ""
1.0 CT CT OS 50.00000 109.50000 ""
1.0 HC CT HC 35.00000 109.50000 ""
1.0 H1 CT H1 35.00000 109.50000 ""
1.0 HP CT HP 35.00000 109.50000 "AA lys, ch3nh4+"
1.0 H2 CT N* 50.00000 109.50000 "changed based on NMA nmodes"
1.0 H1 CT N* 50.00000 109.50000 "changed based on NMA nmodes"
1.0 H1 CT OH 50.00000 109.50000 "changed based on NMA nmodes "
1.0 H1 CT OS 50.00000 109.50000 "changed based on NMA nmodes "
1.0 H2 CT OS 50.00000 109.50000 "changed based on NMA nmodes"
1.0 N* CT OS 50.00000 109.50000 ""
1.0 H1 CT N 50.00000 109.50000 "AA general changed based on NMA nmodes"
1.0 C CT H1 50.00000 109.50000 "AA general changed based on NMA nmodes"
1.0 C CT HP 50.00000 109.50000 "AA zwitterion changed based on NMA nmodes"
1.0 H1 CT S 50.00000 109.50000 "AA cys changed based on NMA nmodes"
1.0 H1 CT SH 50.00000 109.50000 "AA cyx changed based on NMA nmodes"
1.0 CT CT S 50.00000 114.70000 "AA cyx (SCHERAGA JPC 79,1428)"
1.0 CT CT SH 50.00000 108.60000 "AA cys"
1.0 H2 CT H2 35.00000 109.50000 "AA lys"
1.0 H1 CT N2 50.00000 109.50000 "AA arg changed based on NMA nmodes"
1.0 HP CT N3 50.00000 109.50000 "AA lys, ch3nh3+, changed based on NMA nmodes"
1.0 CA CT CT 63.00000 114.00000 "AA phe tyr (SCH JPC 79,2379)"
1.0 C CT HC 50.00000 109.50000 "AA gln changed based on NMA nmodes"
1.0 C CT N 63.00000 110.10000 "AA general"
1.0 CT CT N2 80.00000 111.20000 "AA arg (JCP 76, 1439)"
1.0 CT CT N 80.00000 109.70000 "AA ala, general (JACS 94, 2657)"
1.0 C CT CT 63.00000 111.10000 "AA general"
1.0 CA CT HC 50.00000 109.50000 "AA tyr changed based on NMA nmodes"
1.0 CT CT N3 80.00000 111.20000 "AA lys (JCP 76, 1439)"
1.0 CC CT CT 63.00000 113.10000 "AA his"
1.0 CC CT HC 50.00000 109.50000 "AA his changed based on NMA nmodes"
1.0 C CT N3 80.00000 111.20000 "AA amino terminal residues"
1.0 C* CT CT 63.00000 115.60000 "AA trp"
1.0 C* CT HC 50.00000 109.50000 "AA trp changed based on NMA nmodes"
1.0 CT CC NA 70.00000 120.00000 "AA his"
1.0 CT CC CV 70.00000 120.00000 "AA his"
1.0 CT CC NB 70.00000 120.00000 "AA his"
1.0 CV CC NA 70.00000 120.00000 "AA his"
1.0 CW CC NA 70.00000 120.00000 "AA his"
1.0 CW CC NB 70.00000 120.00000 "AA his"
1.0 CT CC CW 70.00000 120.00000 "AA his"
1.0 H5 CR NA 35.00000 120.00000 "AA his"
1.0 H5 CR NB 35.00000 120.00000 "AA his"
1.0 NA CR NA 70.00000 120.00000 "AA his"
1.0 NA CR NB 70.00000 120.00000 "AA his"
1.0 CC CV H4 35.00000 120.00000 "AA his"
1.0 CC CV NB 70.00000 120.00000 "AA his"
1.0 H4 CV NB 35.00000 120.00000 "AA his"
1.0 CC CW H4 35.00000 120.00000 "AA his"
1.0 CC CW NA 70.00000 120.00000 "AA his"
1.0 H4 CW NA 35.00000 120.00000 "AA his"
1.0 C* CW H4 35.00000 120.00000 "AA trp"
1.0 C* CW NA 70.00000 108.70000 "AA trp"
1.0 CT C* CW 70.00000 125.00000 "AA trp"
1.0 CB C* CT 70.00000 128.60000 "AA trp"
1.0 CB C* CW 63.00000 106.40000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 CA CN NA 70.00000 132.80000 "AA trp"
1.0 CB CN NA 70.00000 104.40000 "AA trp"
1.0 CA CN CB 63.00000 122.70000 "changed from 85.0 bsd on C6H6 nmodes; AA trp"
1.0 C N CT 50.00000 121.90000 "AA general"
1.0 C N H 30.00000 120.00000 "AA general, gln, asn,changed based on NMA nmodes"
1.0 CT N H 30.00000 118.04000 "AA general, changed based on NMA nmodes"
1.0 CT N CT 50.00000 118.00000 "AA pro (DETAR JACS 99,1232)"
1.0 H N H 35.00000 120.00000 "ade,cyt,gua,gln,asn **"
1.0 C N* CM 70.00000 121.60000 ""
1.0 C N* CT 70.00000 117.60000 ""
1.0 C N* H 30.00000 119.20000 "changed based on NMA nmodes"
1.0 CB N* CK 70.00000 105.40000 ""
1.0 CB N* CT 70.00000 125.80000 ""
1.0 CB N* H 30.00000 125.80000 "for unmethylated n.a. bases,chngd bsd NMA nmodes"
1.0 CK N* CT 70.00000 128.80000 ""
1.0 CK N* H 30.00000 128.80000 "for unmethylated n.a. bases,chngd bsd NMA nmodes"
1.0 CM N* CT 70.00000 121.20000 ""
1.0 CM N* H 30.00000 121.20000 "for unmethylated n.a. bases,chngd bsd NMA nmodes"
1.0 CA N2 H 35.00000 120.00000 ""
1.0 H N2 H 35.00000 120.00000 ""
1.0 CT N2 H 35.00000 118.40000 "AA arg"
1.0 CA N2 CT 50.00000 123.20000 "AA arg"
1.0 CT N3 H 50.00000 109.50000 "AA lys, changed based on NMA nmodes"
1.0 CT N3 CT 50.00000 109.50000 "AA pro/nt"
1.0 H N3 H 35.00000 109.50000 "AA lys, AA(end)"
1.0 C NA C 70.00000 126.40000 ""
1.0 C NA CA 70.00000 125.20000 ""
1.0 C NA H 30.00000 116.80000 "changed based on NMA nmodes"
1.0 CA NA H 30.00000 118.00000 "changed based on NMA nmodes"
1.0 CC NA CR 70.00000 120.00000 "AA his"
1.0 CC NA H 30.00000 120.00000 "AA his, changed based on NMA nmodes"
1.0 CR NA CW 70.00000 120.00000 "AA his"
1.0 CR NA H 30.00000 120.00000 "AA his, changed based on NMA nmodes"
1.0 CW NA H 30.00000 120.00000 "AA his, changed based on NMA nmodes"
1.0 CN NA CW 70.00000 111.60000 "AA trp"
1.0 CN NA H 30.00000 123.10000 "AA trp, changed based on NMA nmodes"
1.0 CB NB CK 70.00000 103.80000 ""
1.0 CC NB CR 70.00000 117.00000 "AA his"
1.0 CR NB CV 70.00000 117.00000 "AA his"
1.0 C NC CA 70.00000 120.50000 ""
1.0 CA NC CB 70.00000 112.20000 ""
1.0 CA NC CQ 70.00000 118.60000 ""
1.0 CB NC CQ 70.00000 111.00000 ""
1.0 C OH HO 35.00000 113.00000 ""
1.0 CT OH HO 55.00000 108.50000 ""
1.0 HO OH P 45.00000 108.50000 ""
1.0 CT OS CT 60.00000 109.50000 ""
1.0 CT OS P 100.00000 120.50000 ""
1.0 P OS P 100.00000 120.50000 ""
1.0 O2 P OH 45.00000 108.23000 ""
1.0 O2 P O2 140.00000 119.90000 ""
1.0 O2 P OS 100.00000 108.23000 ""
1.0 OH P OS 45.00000 102.60000 ""
1.0 OS P OS 45.00000 102.60000 ""
1.0 CT S CT 62.00000 98.90000 "AA met"
1.0 CT S S 68.00000 103.70000 "AA cyx (SCHERAGA JPC 79,1428)"
1.0 CT SH HS 43.00000 96.00000 "changed from 44.0 based on methanethiol nmodes"
1.0 HS SH HS 35.00000 92.07000 "AA cys"
1.0 F CT F 77.00000 109.10000 "JCC,13,(1992),963;"
1.0 F CT H1 35.00000 109.50000 "JCC,13,(1992),963;"
[Torsions]
ver:version key:I key:J key:K key:L key:n value:div value:V value:phi0 value:f value:comment
@unit_V=kcal/mol
@unit_phi0=degree
@unit_div=1
@unit_f=1
;
; energy is calculated as follows:
;
; E = (V / div) * (1 + cos(f * phi + phi0))
;
;
; Rev I J K L n div V phi0 f comment
; --- --- --- --- --- --- --- ---------- ---------- --- -----------------------
1.0 * C CA * N 1 0.00000 0.00000 0 ""
1.0 * C CA * 1 4 14.50000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * C CB * N 1 0.00000 0.00000 0 ""
1.0 * C CB * 1 4 12.00000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * C CM * N 1 0.00000 0.00000 0 ""
1.0 * C CM * 1 4 8.70000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * C N* * N 1 0.00000 0.00000 0 ""
1.0 * C N* * 1 4 5.80000 180.00000 2 "JCC,7,(1986),230"
1.0 * C NA * N 1 0.00000 0.00000 0 ""
1.0 * C NA * 1 4 5.40000 180.00000 2 "JCC,7,(1986),230"
1.0 * C NC * N 1 0.00000 0.00000 0 ""
1.0 * C NC * 1 2 8.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * C OH * N 1 0.00000 0.00000 0 ""
1.0 * C OH * 1 2 1.80000 180.00000 2 "JCC,7,(1986),230"
1.0 * C CT * N 1 0.00000 0.00000 0 ""
1.0 * C CT * 1 4 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * CA CA * N 1 0.00000 0.00000 0 ""
1.0 * CA CA * 1 4 14.50000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CA CB * N 1 0.00000 0.00000 0 ""
1.0 * CA CB * 1 4 14.00000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CA CM * N 1 0.00000 0.00000 0 ""
1.0 * CA CM * 1 4 10.20000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CA CT * N 1 0.00000 0.00000 0 ""
1.0 * CA CT * 1 6 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * CA N2 * N 1 0.00000 0.00000 0 ""
1.0 * CA N2 * 1 4 9.60000 180.00000 2 "reinterpolated 93'"
1.0 * CA NA * N 1 0.00000 0.00000 0 ""
1.0 * CA NA * 1 4 6.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * CA NC * N 1 0.00000 0.00000 0 ""
1.0 * CA NC * 1 2 9.60000 180.00000 2 "JCC,7,(1986),230"
1.0 * CB CB * N 1 0.00000 0.00000 0 ""
1.0 * CB CB * 1 4 21.80000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CB N* * N 1 0.00000 0.00000 0 ""
1.0 * CB N* * 1 4 6.60000 180.00000 2 "JCC,7,(1986),230"
1.0 * CB NB * N 1 0.00000 0.00000 0 ""
1.0 * CB NB * 1 2 5.10000 180.00000 2 "JCC,7,(1986),230"
1.0 * CB NC * N 1 0.00000 0.00000 0 ""
1.0 * CB NC * 1 2 8.30000 180.00000 2 "JCC,7,(1986),230"
1.0 * CK N* * N 1 0.00000 0.00000 0 ""
1.0 * CK N* * 1 4 6.80000 180.00000 2 "JCC,7,(1986),230"
1.0 * CK NB * N 1 0.00000 0.00000 0 ""
1.0 * CK NB * 1 2 20.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * CM CM * N 1 0.00000 0.00000 0 ""
1.0 * CM CM * 1 4 26.60000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CM CT * N 1 0.00000 0.00000 0 ""
1.0 * CM CT * 1 6 0.00000 0.00000 3 "JCC,7,(1986),230"
1.0 * CM N* * N 1 0.00000 0.00000 0 ""
1.0 * CM N* * 1 4 7.40000 180.00000 2 "JCC,7,(1986),230"
1.0 * CQ NC * N 1 0.00000 0.00000 0 ""
1.0 * CQ NC * 1 2 13.60000 180.00000 2 "JCC,7,(1986),230"
1.0 * CT CT * N 1 0.00000 0.00000 0 ""
1.0 * CT CT * 1 9 1.40000 0.00000 3 "JCC,7,(1986),230"
1.0 * CT N * N 1 0.00000 0.00000 0 ""
1.0 * CT N * 1 6 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * CT N* * N 1 0.00000 0.00000 0 ""
1.0 * CT N* * 1 6 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * CT N2 * N 1 0.00000 0.00000 0 ""
1.0 * CT N2 * 1 6 0.00000 0.00000 3 "JCC,7,(1986),230"
1.0 * CT OH * N 1 0.00000 0.00000 0 ""
1.0 * CT OH * 1 3 0.50000 0.00000 3 "JCC,7,(1986),230"
1.0 * CT OS * N 1 0.00000 0.00000 0 ""
1.0 * CT OS * 1 3 1.15000 0.00000 3 "JCC,7,(1986),230"
1.0 * OH P * N 1 0.00000 0.00000 0 ""
1.0 * OH P * 1 3 0.75000 0.00000 3 "JCC,7,(1986),230"
1.0 * OS P * N 1 0.00000 0.00000 0 ""
1.0 * OS P * 1 3 0.75000 0.00000 3 "JCC,7,(1986),230"
1.0 * C N * N 1 0.00000 0.00000 0 ""
1.0 * C N * 1 4 10.00000 180.00000 2 "AA|check Wendy?&NMA"
1.0 * CT N3 * N 1 0.00000 0.00000 0 ""
1.0 * CT N3 * 1 9 1.40000 0.00000 3 "JCC,7,(1986),230"
1.0 * CT S * N 1 0.00000 0.00000 0 ""
1.0 * CT S * 1 3 1.00000 0.00000 3 "JCC,7,(1986),230"
1.0 * CT SH * N 1 0.00000 0.00000 0 ""
1.0 * CT SH * 1 3 0.75000 0.00000 3 "JCC,7,(1986),230"
1.0 * C* CB * N 1 0.00000 0.00000 0 ""
1.0 * C* CB * 1 4 6.70000 180.00000 2 "intrpol.bsd.onC6H6aa"
1.0 * C* CT * N 1 0.00000 0.00000 0 ""
1.0 * C* CT * 1 6 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * C* CW * N 1 0.00000 0.00000 0 ""
1.0 * C* CW * 1 4 26.10000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CA CN * N 1 0.00000 0.00000 0 ""
1.0 * CA CN * 1 4 14.50000 180.00000 2 "reinterpolated 93'"
1.0 * CB CN * N 1 0.00000 0.00000 0 ""
1.0 * CB CN * 1 4 12.00000 180.00000 2 "reinterpolated 93'"
1.0 * CC CT * N 1 0.00000 0.00000 0 ""
1.0 * CC CT * 1 6 0.00000 0.00000 2 "JCC,7,(1986),230"
1.0 * CC CV * N 1 0.00000 0.00000 0 ""
1.0 * CC CV * 1 4 20.60000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CC CW * N 1 0.00000 0.00000 0 ""
1.0 * CC CW * 1 4 21.50000 180.00000 2 "intrpol.bsd.on C6H6"
1.0 * CC NA * N 1 0.00000 0.00000 0 ""
1.0 * CC NA * 1 4 5.60000 180.00000 2 "JCC,7,(1986),230"
1.0 * CC NB * N 1 0.00000 0.00000 0 ""
1.0 * CC NB * 1 2 4.80000 180.00000 2 "JCC,7,(1986),230"
1.0 * CN NA * N 1 0.00000 0.00000 0 ""
1.0 * CN NA * 1 4 6.10000 180.00000 2 "reinterpolated 93'"
1.0 * CR NA * N 1 0.00000 0.00000 0 ""
1.0 * CR NA * 1 4 9.30000 180.00000 2 "JCC,7,(1986),230"
1.0 * CR NB * N 1 0.00000 0.00000 0 ""
1.0 * CR NB * 1 2 10.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * CV NB * N 1 0.00000 0.00000 0 ""
1.0 * CV NB * 1 2 4.80000 180.00000 2 "JCC,7,(1986),230"
1.0 * CW NA * N 1 0.00000 0.00000 0 ""
1.0 * CW NA * 1 4 6.00000 180.00000 2 "JCC,7,(1986),230"
1.0 CT CT OS CT N 2 0.00000 0.00000 0 ""
1.0 CT CT OS CT 1 1 0.38300 0.00000 3 ""
1.0 CT CT OS CT 2 1 0.10000 180.00000 2 ""
1.0 C N CT C N 2 0.00000 0.00000 0 ""
1.0 C N CT C 1 1 0.30000 180.00000 2 "Kollman et al. 1997"
1.0 C N CT C 2 1 0.85000 0.00000 1 "Kollman et al. 1997"
1.0 N CT C N N 2 0.00000 0.00000 0 ""
1.0 N CT C N 1 1 0.30000 180.00000 2 "Kollman et al. 1997"
1.0 N CT C N 2 1 0.85000 0.00000 1 "Kollman et al. 1997"
1.0 CT CT N C N 3 0.00000 0.00000 0 ""
1.0 CT CT N C 1 1 0.50000 180.00000 4 ""
1.0 CT CT N C 2 1 0.15000 180.00000 3 ""
1.0 CT CT N C 3 1 0.53000 0.00000 1 ""
1.0 CT CT C N N 2 0.00000 0.00000 0 ""
1.0 CT CT C N 1 1 0.10000 0.00000 4 ""
1.0 CT CT C N 2 1 0.07000 0.00000 2 ""
1.0 H N C O N 2 0.00000 0.00000 0 ""
1.0 H N C O 1 1 2.50000 180.00000 2 "JCC,7,(1986),230"
1.0 H N C O 2 1 2.00000 0.00000 1 "J.C.cistrans-NMA DE"
1.0 CT S S CT N 2 0.00000 0.00000 0 ""
1.0 CT S S CT 1 1 3.50000 0.00000 2 "JCC,7,(1986),230"
1.0 CT S S CT 2 1 0.60000 0.00000 3 "JCC,7,(1986),230"
1.0 OS CT CT OS N 2 0.00000 0.00000 0 ""
1.0 OS CT CT OS 1 1 0.14400 0.00000 3 "JCC,7,(1986),230"
1.0 OS CT CT OS 2 1 1.00000 0.00000 2 "pucker anal (93')"
1.0 OS CT CT OH N 2 0.00000 0.00000 0 ""
1.0 OS CT CT OH 1 1 0.14400 0.00000 3 "JCC,7,(1986),230"
1.0 OS CT CT OH 2 1 1.00000 0.00000 2 "pucker anal (93')"
1.0 OH CT CT OH N 2 0.00000 0.00000 0 ""
1.0 OH CT CT OH 1 1 0.14400 0.00000 3 "JCC,7,(1986),230"
1.0 OH CT CT OH 2 1 1.00000 0.00000 2 "check glicolWC? puc"
1.0 OH P OS CT N 2 0.00000 0.00000 0 ""
1.0 OH P OS CT 1 1 0.25000 0.00000 3 "JCC,7,(1986),230"
1.0 OH P OS CT 2 1 1.20000 0.00000 2 "gg> ene.631g*/mp2"
1.0 OS P OS CT N 2 0.00000 0.00000 0 ""
1.0 OS P OS CT 1 1 0.25000 0.00000 3 "JCC,7,(1986),230"
1.0 OS P OS CT 2 1 1.20000 0.00000 2 "gg> ene.631g*/mp2"
1.0 OS CT N* CK N 2 0.00000 0.00000 0 ""
1.0 OS CT N* CK 1 1 0.50000 180.00000 2 "sugar frag calc (PC)"
1.0 OS CT N* CK 2 1 2.50000 0.00000 1 "sugar frag calc (PC)"
1.0 OS CT N* CM N 2 0.00000 0.00000 0 ""
1.0 OS CT N* CM 1 1 0.50000 180.00000 2 "sugar frag calc (PC)"
1.0 OS CT N* CM 2 1 2.50000 0.00000 1 "sugar frag calc (PC)"
[ImproperTorsions]
ver:version key:I key:J key:K key:L key:n value:div value:V value:phi0 value:f value:comment
@unit_V=kcal/mol
@unit_phi0=degree
@unit_div=1
@unit_f=1
;
; energy is calculated as follows:
;
; E = (V / div) * (1 + cos(f * phi + phi0))
;
;
; Rev I J K L n div V phi0 f comment
; --- --- --- --- --- --- --- ---------- ---------- --- -----------------------
1.0 * * C O N 1 0.00000 0.00000 0 ""
1.0 * * C O 1 1 10.50000 180.00000 2 "JCC,7,(1986),230"
1.0 * O2 C O2 N 1 0.00000 0.00000 0 ""
1.0 * O2 C O2 1 1 10.50000 180.00000 2 "JCC,7,(1986),230"
1.0 * * N H N 1 0.00000 0.00000 0 ""
1.0 * * N H 1 1 1.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * * N2 H N 1 0.00000 0.00000 0 ""
1.0 * * N2 H 1 1 1.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * * NA H N 1 0.00000 0.00000 0 ""
1.0 * * NA H 1 1 1.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * N2 CA N2 N 1 0.00000 0.00000 0 ""
1.0 * N2 CA N2 1 1 10.50000 180.00000 2 "JCC,7,(1986),230"
1.0 * CT N CT N 1 0.00000 0.00000 0 ""
1.0 * CT N CT 1 1 1.00000 180.00000 2 "JCC,7,(1986),230"
1.0 * * CA HA N 1 0.00000 0.00000 0 ""
1.0 * * CA HA 1 1 1.10000 180.00000 2 "bsd.on C6H6 nmodes"
1.0 * * CW H4 N 1 0.00000 0.00000 0 ""
1.0 * * CW H4 1 1 1.10000 180.00000 2 ""
1.0 * * CR H5 N 1 0.00000 0.00000 0 ""
1.0 * * CR H5 1 1 1.10000 180.00000 2 ""
1.0 * * CV H4 N 1 0.00000 0.00000 0 ""
1.0 * * CV H4 1 1 1.10000 180.00000 2 ""
1.0 * * CQ H5 N 1 0.00000 0.00000 0 ""
1.0 * * CQ H5 1 1 1.10000 180.00000 2 ""
1.0 * * CK H5 N 1 0.00000 0.00000 0 ""
1.0 * * CK H5 1 1 1.10000 180.00000 2 ""
1.0 * * CM H4 N 1 0.00000 0.00000 0 ""
1.0 * * CM H4 1 1 1.10000 180.00000 2 ""
1.0 * * CM HA N 1 0.00000 0.00000 0 ""
1.0 * * CM HA 1 1 1.10000 180.00000 2 ""
1.0 * * CA H4 N 1 0.00000 0.00000 0 ""
1.0 * * CA H4 1 1 1.10000 180.00000 2 "bsd.on C6H6 nmodes "
1.0 * * CA H5 N 1 0.00000 0.00000 0 ""
1.0 * * CA H5 1 1 1.10000 180.00000 2 "bsd.on C6H6 nmodes"
1.0 CK CB N* CT N 1 0.00000 0.00000 0 ""
1.0 CK CB N* CT 1 1 1.00000 180.00000 2 ""
1.0 CM C N* CT N 1 0.00000 0.00000 0 ""
1.0 CM C N* CT 1 1 1.00000 180.00000 2 "dac guess, 9/94"
1.0 CM C CM CT N 1 0.00000 0.00000 0 ""
1.0 CM C CM CT 1 1 1.10000 180.00000 2 ""
1.0 CT O C OH N 1 0.00000 0.00000 0 ""
1.0 CT O C OH 1 1 10.50000 180.00000 2 ""
1.0 NA CV CC CT N 1 0.00000 0.00000 0 ""
1.0 NA CV CC CT 1 1 1.10000 180.00000 2 ""
1.0 NB CW CC CT N 1 0.00000 0.00000 0 ""
1.0 NB CW CC CT 1 1 1.10000 180.00000 2 ""
1.0 NA CW CC CT N 1 0.00000 0.00000 0 ""
1.0 NA CW CC CT 1 1 1.10000 180.00000 2 ""
1.0 CW CB C* CT N 1 0.00000 0.00000 0 ""
1.0 CW CB C* CT 1 1 1.10000 180.00000 2 ""
1.0 CA CA CA CT N 1 0.00000 0.00000 0 ""
1.0 CA CA CA CT 1 1 1.10000 180.00000 2 ""
1.0 C CM CM CT N 1 0.00000 0.00000 0 ""
1.0 C CM CM CT 1 1 1.10000 180.00000 2 "dac guess, 9/94"
1.0 NC CM CA N2 N 1 0.00000 0.00000 0 ""
1.0 NC CM CA N2 1 1 1.10000 180.00000 2 "dac guess, 9/94"
1.0 CB NC CA N2 N 1 0.00000 0.00000 0 ""
1.0 CB NC CA N2 1 1 1.10000 180.00000 2 "dac, 10/94"
1.0 NA NC CA N2 N 1 0.00000 0.00000 0 ""
1.0 NA NC CA N2 1 1 1.10000 180.00000 2 "dac, 10/94"
1.0 CA CA C OH N 1 0.00000 0.00000 0 ""
1.0 CA CA C OH 1 1 1.10000 180.00000 2 ""
[HydrogenBonds]
ver:version key:I key:J value:A value:B
@unit_A=kcal/mol*A^12
@unit_B=kcal/mol*A^10
;
;
; Rev I J A B
; --- --- --- ---------- ----------
1.0 HW OW 0.0000 0.0000
[AtomTypes]
value:ver key:type value:mass value:comment
@unit=g/mol
;
;
; Rev Type mass comment
; --- ---- ---------- ----------------------------------
1.0 BR 79.90000 "bromine"
1.0 C 12.01000 "sp2 C carbonyl group "
1.0 CA 12.01000 "sp2 C pure aromatic (benzene)"
1.0 CB 12.01000 "sp2 aromatic C, 5&6 membered ring junction"
1.0 CC 12.01000 "sp2 aromatic C, 5 memb. ring HIS"
1.0 CK 12.01000 "sp2 C 5 memb.ring in purines"
1.0 CM 12.01000 "sp2 C pyrimidines in pos. 5 & 6"
1.0 CN 12.01000 "sp2 C aromatic 5&6 memb.ring junct.(TRP)"
1.0 CQ 12.01000 "sp2 C in 5 mem.ring of purines between 2 N"
1.0 CR 12.01000 "sp2 arom as CQ but in HIS"
1.0 CT 12.01000 "sp3 aliphatic C"
1.0 CV 12.01000 "sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)"
1.0 CW 12.01000 "sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)"
1.0 C* 12.01000 "sp2 arom. 5 memb.ring w/1 subst. (TRP)"
1.0 C0 40.08000 "calcium"
1.0 F 19.00000 "fluorine"
1.0 H 1.00800 "H bonded to nitrogen atoms"
1.0 HC 1.00800 "H aliph. bond. to C without electrwd.group"
1.0 H1 1.00800 "H aliph. bond. to C with 1 electrwd. group"
1.0 H2 1.00800 "H aliph. bond. to C with 2 electrwd.groups"
1.0 H3 1.00800 "H aliph. bond. to C with 3 eletrwd.groups"
1.0 HA 1.00800 "H arom. bond. to C without elctrwd. groups"
1.0 H4 1.00800 "H arom. bond. to C with 1 electrwd. group"
1.0 H5 1.00800 "H arom. bond. to C with 2 electrwd. groups"
1.0 HO 1.00800 "hydroxyl group"
1.0 HS 1.00800 "hydrogen bonded to sulphur"
1.0 HW 1.00800 "H in TIP3P water"
1.0 HP 1.00800 "H bonded to C next to positively charged gr"
1.0 I 126.90000 "iodine"
1.0 IM 35.45000 "assumed to be Cl-"
1.0 IP 22.99000 "assumed to be Na+"
1.0 IB 131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
1.0 MG 24.30500 "magnesium"
1.0 N 14.01000 "sp2 nitrogen in amide groups"
1.0 NA 14.01000 "sp2 N in 5 memb.ring w/H atom (HIS)"
1.0 NB 14.01000 "sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)"
1.0 NC 14.01000 "sp2 N in 6 memb.ring w/LP (ADE,GUA)"
1.0 N2 14.01000 "sp2 N in amino groups"
1.0 N3 14.01000 "sp3 N for charged amino groups (Lys, etc)"
1.0 N* 14.01000 "sp2 N "
1.0 O 16.00000 "carbonyl group oxygen"
1.0 OW 16.00000 "oxygen in TIP3P water"
1.0 OH 16.00000 "oxygen in hydroxyl group"
1.0 OS 16.00000 "ether and ester oxygen"
1.0 O2 16.00000 "carboxyl and phosphate group oxygen"
1.0 P 30.97000 "phosphate"
1.0 S 32.06000 "sulphur in disulfide linkage"
1.0 SH 32.06000 "sulphur in cystine"
1.0 CU 63.55000 "copper"
1.0 FE 55.00000 "iron"
1.0 Li 6.94000 "lithium"
1.0 K 39.10000 "potassium"
1.0 Rb 85.47000 "rubidium"
1.0 Cs 132.91000 "cesium"
1.0 CY 12.01000 "---type added from equivalency list---"
1.0 NO 14.01000 "---type added from equivalency list---"
1.0 NP 14.01000 "---type added from equivalency list---"
1.0 CD 12.01000 "---type added from equivalency list---"
1.0 CX 12.01000 "---type added from equivalency list---"
[LennardJones]
ver:version key:I value:R value:epsilon
@unit_R=Angstrom
@unit_epsilon=kcal/mol
@format=RE
;
;
; Rev I R epsilon comment
; --- --- ---------- ---------- -------------------------
1.0 C0 1.600000 0.100000 " calcium from parm91.dat"
1.0 MG 1.170000 0.100000 " magnesium from parm91.dat"
1.0 H 0.600000 0.015700 " !Ferguson base pair geom."
1.0 HO 0.000000 0.000000 " OPLS Jorgensen, JACS,110,(1988),1657"
1.0 HS 0.600000 0.015700 " W. Cornell CH3SH --> CH3OH FEP"
1.0 HC 1.487000 0.015700 " OPLS"
1.0 H1 1.387000 0.015700 " Veenstra et al JCC,8,(1992),963"
1.0 H2 1.287000 0.015700 " Veenstra et al JCC,8,(1992),963"
1.0 H3 1.187000 0.015700 " Veenstra et al JCC,8,(1992),963"
1.0 HP 1.100000 0.015700 " Veenstra et al JCC,8,(1992),963"
1.0 HA 1.459000 0.015000 " Spellmeyer"
1.0 H4 1.409000 0.015000 " Spellmeyer, one electrowithdr. neighbor"
1.0 H5 1.359000 0.015000 " Spellmeyer, two electrowithdr. neighbor"
1.0 HW 0.000000 0.000000 " TIP3P water model"
1.0 O 1.661200 0.210000 " OPLS"
1.0 O2 1.661200 0.210000 " OPLS"
1.0 OW 1.768300 0.152000 " TIP3P water model"
1.0 OH 1.721000 0.210400 " OPLS"
1.0 OS 1.683700 0.170000 " OPLS ether"
1.0 CT 1.908000 0.109400 " Spellmeyer"
1.0 CA 1.908000 0.086000 " Spellmeyer"
1.0 CM 1.908000 0.086000 " Spellmeyer"
1.0 C 1.908000 0.086000 " OPLS"
1.0 C* 1.908000 0.086000 " OPLS"
1.0 CA 1.908000 0.086000 " OPLS"
1.0 CB 1.908000 0.086000 " OPLS"
1.0 CC 1.908000 0.086000 " OPLS"
1.0 CN 1.908000 0.086000 " OPLS"
1.0 CM 1.908000 0.086000 " OPLS"
1.0 CK 1.908000 0.086000 " OPLS"
1.0 CQ 1.908000 0.086000 " OPLS"
1.0 CW 1.908000 0.086000 " OPLS"
1.0 CV 1.908000 0.086000 " OPLS"
1.0 CR 1.908000 0.086000 " OPLS"
1.0 CA 1.908000 0.086000 " OPLS"
1.0 CX 1.908000 0.086000 " OPLS"
1.0 CY 1.908000 0.086000 " OPLS"
1.0 CD 1.908000 0.086000 " OPLS"
1.0 N 1.824000 0.170000 " OPLS"
1.0 NA 1.824000 0.170000 " OPLS"
1.0 N2 1.824000 0.170000 " OPLS"
1.0 N* 1.824000 0.170000 " OPLS"
1.0 NC 1.824000 0.170000 " OPLS"
1.0 NB 1.824000 0.170000 " OPLS"
1.0 N3 1.824000 0.170000 " OPLS"
1.0 NP 1.824000 0.170000 " OPLS"
1.0 NO 1.824000 0.170000 " OPLS"
1.0 S 2.000000 0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
1.0 SH 2.000000 0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
1.0 P 2.100000 0.200000 " JCC,7,(1986),230;"
1.0 IM 2.470000 0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757"
1.0 Li 1.137000 0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)"
1.0 IP 1.868000 0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)"
1.0 K 2.658000 0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)"
1.0 Rb 2.956000 0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)"
1.0 Cs 3.395000 0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)"
1.0 I 2.350000 0.400000 " JCC,7,(1986),230;"
1.0 F 1.750000 0.061000 " Gough et al. JCC 13,(1992),963."
1.0 IB 5.000000 0.100000 " solvated ion for vacuum approximation"
[ResidueImproperTorsions]
key:name
;
;
; res:atom
; -------------
ALA:N
ALA:C
GLY:N
GLY:C
SER:N
SER:C
THR:N
THR:C
LEU:N
LEU:C
ILE:N
ILE:C
VAL:N
VAL:C
ASN:N
ASN:C
ASN:CG
ASN:ND2
GLN:N
GLN:C
GLN:CD
GLN:NE2
ARG:N
ARG:C
ARG:CZ
ARG:NE
ARG:NH1
ARG:NH2
HIS:N
HIS:C
HIS:ND1
HIS:CD2
HIS:CE1
HIS:CG
HIS:N
HIS:C
HIS:NE2
HIS:CD2
HIS:CE1
HIS:CG
HIS:N
HIS:C
HIS:ND1
HIS:NE2
HIS:CD2
HIS:CE1
HIS:CG
TRP:N
TRP:C
TRP:NE1
TRP:CZ2
TRP:CH2
TRP:CZ3
TRP:CE3
TRP:CD1
TRP:CG
PHE:N
PHE:C
PHE:CD2
PHE:CE2
PHE:CZ
PHE:CE1
PHE:CD1
PHE:CG
TYR:N
TYR:C
TYR:CD2
TYR:CE2
TYR:CE1
TYR:CD1
TYR:CG
TYR:CZ
GLU:N
GLU:C
GLU:CD
ASP:N
ASP:C
ASP:CG
LYS:N
LYS:C
LYN:N
LYN:C
PRO:C
PRO:N
CYS:N
CYS:C
CYM:N
CYM:C
CYS-S:N
CYS-S:C
MET:N
MET:C
ACE:C
NME:N
ASH:N
ASH:C
ASH:CG
GLH:N
GLH:C
GLH:CD
ALA-N:C
GLY-N:C
SER-N:C
THR-N:C
LEU-N:C
ILE-N:C
VAL-N:C
ASN-N:C
ASN-N:CG
ASN-N:ND2
GLN-N:C
GLN-N:CD
GLN-N:NE2
ARG-N:C
ARG-N:CZ
ARG-N:NE
ARG-N:NH1
ARG-N:NH2
HIS-N:C
HIS-N:ND1
HIS-N:CD2
HIS-N:CE1
HIS-N:CG
HIS-N:C
HIS-N:NE2
HIS-N:CD2
HIS-N:CE1
HIS-N:CG
HIS-N:C
HIS-N:ND1
HIS-N:NE2
HIS-N:CD2
HIS-N:CE1
HIS-N:CG
TRP-N:C
TRP-N:NE1
TRP-N:CZ2
TRP-N:CH2
TRP-N:CZ3
TRP-N:CE3
TRP-N:CD1
TRP-N:CG
PHE-N:C
PHE-N:CD2
PHE-N:CE2
PHE-N:CZ
PHE-N:CE1
PHE-N:CD1
PHE-N:CG
TYR-N:C
TYR-N:CD2
TYR-N:CE2
TYR-N:CE1
TYR-N:CD1
TYR-N:CG
TYR-N:CZ
GLU-N:C
GLU-N:CD
ASP-N:C
ASP-N:CG
LYS-N:C
PRO-N:C
CYS-N:C
CYS-NS:C
MET-N:C
ALA-C:N
ALA-C:C
GLY-C:N
GLY-C:C
SER-C:N
SER-C:C
THR-C:N
THR-C:C
LEU-C:N
LEU-C:C
ILE-C:N
ILE-C:C
VAL-C:N
VAL-C:C
ASN-C:N
ASN-C:C
ASN-C:CG
ASN-C:ND2
GLN-C:N
GLN-C:C
GLN-C:CD
GLN-C:NE2
ARG-C:N
ARG-C:C
ARG-C:CZ
ARG-C:NE
ARG-C:NH1
ARG-C:NH2
HIS-C:N
HIS-C:C
HIS-C:ND1
HIS-C:CD2
HIS-C:CE1
HIS-C:CG
HIS-C:N
HIS-C:C
HIS-C:NE2
HIS-C:CD2
HIS-C:CE1
HIS-C:CG
HIS-C:N
HIS-C:C
HIS-C:ND1
HIS-C:NE2
HIS-C:CD2
HIS-C:CE1
HIS-C:CG
TRP-C:N
TRP-C:C
TRP-C:NE1
TRP-C:CZ2
TRP-C:CH2
TRP-C:CZ3
TRP-C:CE3
TRP-C:CD1
TRP-C:CG
PHE-C:N
PHE-C:C
PHE-C:CD2
PHE-C:CE2
PHE-C:CZ
PHE-C:CE1
PHE-C:CD1
PHE-C:CG
TYR-C:N
TYR-C:C
TYR-C:CD2
TYR-C:CE2
TYR-C:CE1
TYR-C:CD1
TYR-C:CG
TYR-C:CZ
GLU-C:N
GLU-C:C
GLU-C:CD
ASP-C:N
ASP-C:C
ASP-C:CG
LYS-C:N
LYS-C:C
PRO-C:C
PRO-C:N
CYS-C:N
CYS-C:C
CYS-CS:N
CYS-CS:C
MET-C:N
MET-C:C
[ChargesAndTypeNames]
ver:version key:name value:q value:type
@unit_q=e0
1.0 ALA:N -0.41570 N
1.0 ALA:H 0.27190 H
1.0 ALA:CA 0.03370 CT
1.0 ALA:HA 0.08230 H1
1.0 ALA:CB -0.18250 CT
1.0 ALA:1HB 0.06030 HC
1.0 ALA:2HB 0.06030 HC
1.0 ALA:3HB 0.06030 HC
1.0 ALA:C 0.59730 C
1.0 ALA:O -0.56790 O
1.0 GLY:N -0.41570 N
1.0 GLY:H 0.27190 H
1.0 GLY:CA -0.02520 CT
1.0 GLY:1HA 0.06980 H1
1.0 GLY:2HA 0.06980 H1
1.0 GLY:C 0.59730 C
1.0 GLY:O -0.56790 O
1.0 SER:N -0.41570 N
1.0 SER:H 0.27190 H
1.0 SER:CA -0.02490 CT
1.0 SER:HA 0.08430 H1
1.0 SER:CB 0.21170 CT
1.0 SER:1HB 0.03520 H1
1.0 SER:2HB 0.03520 H1
1.0 SER:OG -0.65460 OH
1.0 SER:HG 0.42750 HO
1.0 SER:C 0.59730 C
1.0 SER:O -0.56790 O
1.0 THR:N -0.41570 N
1.0 THR:H 0.27190 H
1.0 THR:CA -0.03890 CT
1.0 THR:HA 0.10070 H1
1.0 THR:CB 0.36540 CT
1.0 THR:HB 0.00430 H1
1.0 THR:CG2 -0.24380 CT
1.0 THR:1HG2 0.06420 HC
1.0 THR:2HG2 0.06420 HC
1.0 THR:3HG2 0.06420 HC
1.0 THR:OG1 -0.67610 OH
1.0 THR:HG1 0.41020 HO
1.0 THR:C 0.59730 C
1.0 THR:O -0.56790 O
1.0 LEU:N -0.41570 N
1.0 LEU:H 0.27190 H
1.0 LEU:CA -0.05180 CT
1.0 LEU:HA 0.09220 H1
1.0 LEU:CB -0.11020 CT
1.0 LEU:1HB 0.04570 HC
1.0 LEU:2HB 0.04570 HC
1.0 LEU:CG 0.35310 CT
1.0 LEU:HG -0.03610 HC
1.0 LEU:CD1 -0.41210 CT
1.0 LEU:1HD1 0.10000 HC
1.0 LEU:2HD1 0.10000 HC
1.0 LEU:3HD1 0.10000 HC
1.0 LEU:CD2 -0.41210 CT
1.0 LEU:1HD2 0.10000 HC
1.0 LEU:2HD2 0.10000 HC
1.0 LEU:3HD2 0.10000 HC
1.0 LEU:C 0.59730 C
1.0 LEU:O -0.56790 O
1.0 ILE:N -0.41570 N
1.0 ILE:H 0.27190 H
1.0 ILE:CA -0.05970 CT
1.0 ILE:HA 0.08690 H1
1.0 ILE:CB 0.13030 CT
1.0 ILE:HB 0.01870 HC
1.0 ILE:CG2 -0.32040 CT
1.0 ILE:1HG2 0.08820 HC
1.0 ILE:2HG2 0.08820 HC
1.0 ILE:3HG2 0.08820 HC
1.0 ILE:CG1 -0.04300 CT
1.0 ILE:1HG1 0.02360 HC
1.0 ILE:2HG1 0.02360 HC
1.0 ILE:CD1 -0.06600 CT
1.0 ILE:1HD1 0.01860 HC
1.0 ILE:2HD1 0.01860 HC
1.0 ILE:3HD1 0.01860 HC
1.0 ILE:C 0.59730 C
1.0 ILE:O -0.56790 O
1.0 VAL:N -0.41570 N
1.0 VAL:H 0.27190 H
1.0 VAL:CA -0.08750 CT
1.0 VAL:HA 0.09690 H1
1.0 VAL:CB 0.29850 CT
1.0 VAL:HB -0.02970 HC
1.0 VAL:CG1 -0.31920 CT
1.0 VAL:1HG1 0.07910 HC
1.0 VAL:2HG1 0.07910 HC
1.0 VAL:3HG1 0.07910 HC
1.0 VAL:CG2 -0.31920 CT
1.0 VAL:1HG2 0.07910 HC
1.0 VAL:2HG2 0.07910 HC
1.0 VAL:3HG2 0.07910 HC
1.0 VAL:C 0.59730 C
1.0 VAL:O -0.56790 O
1.0 ASN:N -0.41570 N
1.0 ASN:H 0.27190 H
1.0 ASN:CA 0.01430 CT
1.0 ASN:HA 0.10480 H1
1.0 ASN:CB -0.20410 CT
1.0 ASN:1HB 0.07970 HC
1.0 ASN:2HB 0.07970 HC
1.0 ASN:CG 0.71300 C
1.0 ASN:OD1 -0.59310 O
1.0 ASN:ND2 -0.91910 N
1.0 ASN:1HD2 0.41960 H
1.0 ASN:2HD2 0.41960 H
1.0 ASN:C 0.59730 C
1.0 ASN:O -0.56790 O
1.0 GLN:N -0.41570 N
1.0 GLN:H 0.27190 H
1.0 GLN:CA -0.00310 CT
1.0 GLN:HA 0.08500 H1
1.0 GLN:CB -0.00360 CT
1.0 GLN:1HB 0.01710 HC
1.0 GLN:2HB 0.01710 HC
1.0 GLN:CG -0.06450 CT
1.0 GLN:1HG 0.03520 HC
1.0 GLN:2HG 0.03520 HC
1.0 GLN:CD 0.69510 C
1.0 GLN:OE1 -0.60860 O
1.0 GLN:NE2 -0.94070 N
1.0 GLN:1HE2 0.42510 H
1.0 GLN:2HE2 0.42510 H
1.0 GLN:C 0.59730 C
1.0 GLN:O -0.56790 O
1.0 ARG:N -0.34790 N
1.0 ARG:H 0.27470 H
1.0 ARG:CA -0.26370 CT
1.0 ARG:HA 0.15600 H1
1.0 ARG:CB -0.00070 CT
1.0 ARG:1HB 0.03270 HC
1.0 ARG:2HB 0.03270 HC
1.0 ARG:CG 0.03900 CT
1.0 ARG:1HG 0.02850 HC
1.0 ARG:2HG 0.02850 HC
1.0 ARG:CD 0.04860 CT
1.0 ARG:1HD 0.06870 H1
1.0 ARG:2HD 0.06870 H1
1.0 ARG:NE -0.52950 N2
1.0 ARG:HE 0.34560 H
1.0 ARG:CZ 0.80760 CA
1.0 ARG:NH1 -0.86270 N2
1.0 ARG:1HH1 0.44780 H
1.0 ARG:2HH1 0.44780 H
1.0 ARG:NH2 -0.86270 N2
1.0 ARG:1HH2 0.44780 H
1.0 ARG:2HH2 0.44780 H
1.0 ARG:C 0.73410 C
1.0 ARG:O -0.58940 O
1.0 HIS:N -0.34790 N
1.0 HIS:H 0.27470 H
1.0 HIS:CA -0.13540 CT
1.0 HIS:HA 0.12120 H1
1.0 HIS:CB -0.04140 CT
1.0 HIS:1HB 0.08100 HC
1.0 HIS:2HB 0.08100 HC
1.0 HIS:CG -0.00120 CC
1.0 HIS:ND1 -0.15130 NA
1.0 HIS:HD1 0.38660 H
1.0 HIS:CE1 -0.01700 CR
1.0 HIS:HE1 0.26810 H5
1.0 HIS:NE2 -0.17180 NA
1.0 HIS:CD2 -0.11410 CW
1.0 HIS:HD2 0.23170 H4
1.0 HIS:C 0.73410 C
1.0 HIS:O -0.58940 O
1.0 HIS:N -0.34790 N
1.0 HIS:H 0.27470 H
1.0 HIS:CA -0.13540 CT
1.0 HIS:HA 0.12120 H1
1.0 HIS:CB -0.04140 CT
1.0 HIS:1HB 0.08100 HC
1.0 HIS:2HB 0.08100 HC
1.0 HIS:CG -0.00120 CC
1.0 HIS:ND1 -0.15130 NA
1.0 HIS:CE1 -0.01700 CR
1.0 HIS:HE1 0.26810 H5
1.0 HIS:NE2 -0.17180 NA
1.0 HIS:HE2 0.39110 H
1.0 HIS:CD2 -0.11410 CW
1.0 HIS:HD2 0.23170 H4
1.0 HIS:C 0.73410 C
1.0 HIS:O -0.58940 O
1.0 HIS:N -0.34790 N
1.0 HIS:H 0.27470 H
1.0 HIS:CA -0.13540 CT
1.0 HIS:HA 0.12120 H1
1.0 HIS:CB -0.04140 CT
1.0 HIS:1HB 0.08100 HC
1.0 HIS:2HB 0.08100 HC
1.0 HIS:CG -0.00120 CC
1.0 HIS:ND1 -0.15130 NA
1.0 HIS:HD1 0.38660 H
1.0 HIS:CE1 -0.01700 CR
1.0 HIS:HE1 0.26810 H5
1.0 HIS:NE2 -0.17180 NA
1.0 HIS:HE2 0.39110 H
1.0 HIS:CD2 -0.11410 CW
1.0 HIS:HD2 0.23170 H4
1.0 HIS:C 0.73410 C
1.0 HIS:O -0.58940 O
1.0 TRP:N -0.41570 N
1.0 TRP:H 0.27190 H
1.0 TRP:CA -0.02750 CT
1.0 TRP:HA 0.11230 H1
1.0 TRP:CB -0.00500 CT
1.0 TRP:1HB 0.03390 HC
1.0 TRP:2HB 0.03390 HC
1.0 TRP:CG -0.14150 C*
1.0 TRP:CD1 -0.16380 CW
1.0 TRP:HD1 0.20620 H4
1.0 TRP:NE1 -0.34180 NA
1.0 TRP:HE1 0.34120 H
1.0 TRP:CE2 0.13800 CN
1.0 TRP:CZ2 -0.26010 CA
1.0 TRP:HZ2 0.15720 HA
1.0 TRP:CH2 -0.11340 CA
1.0 TRP:HH2 0.14170 HA
1.0 TRP:CZ3 -0.19720 CA
1.0 TRP:HZ3 0.14470 HA
1.0 TRP:CE3 -0.23870 CA
1.0 TRP:HE3 0.17000 HA
1.0 TRP:CD2 0.12430 CB
1.0 TRP:C 0.59730 C
1.0 TRP:O -0.56790 O
1.0 PHE:N -0.41570 N
1.0 PHE:H 0.27190 H
1.0 PHE:CA -0.00240 CT
1.0 PHE:HA 0.09780 H1
1.0 PHE:CB -0.03430 CT
1.0 PHE:1HB 0.02950 HC
1.0 PHE:2HB 0.02950 HC
1.0 PHE:CG 0.01180 CA
1.0 PHE:CD1 -0.12560 CA
1.0 PHE:HD1 0.13300 HA
1.0 PHE:CE1 -0.17040 CA
1.0 PHE:HE1 0.14300 HA
1.0 PHE:CZ -0.10720 CA
1.0 PHE:HZ 0.12970 HA
1.0 PHE:CE2 -0.17040 CA
1.0 PHE:HE2 0.14300 HA
1.0 PHE:CD2 -0.12560 CA
1.0 PHE:HD2 0.13300 HA
1.0 PHE:C 0.59730 C
1.0 PHE:O -0.56790 O
1.0 TYR:N -0.41570 N
1.0 TYR:H 0.27190 H
1.0 TYR:CA -0.00140 CT
1.0 TYR:HA 0.08760 H1
1.0 TYR:CB -0.01520 CT
1.0 TYR:1HB 0.02950 HC
1.0 TYR:2HB 0.02950 HC
1.0 TYR:CG -0.00110 CA
1.0 TYR:CD1 -0.19060 CA
1.0 TYR:HD1 0.16990 HA
1.0 TYR:CE1 -0.23410 CA
1.0 TYR:HE1 0.16560 HA
1.0 TYR:CZ 0.32260 C
1.0 TYR:OH -0.55790 OH
1.0 TYR:HH 0.39920 HO
1.0 TYR:CE2 -0.23410 CA
1.0 TYR:HE2 0.16560 HA
1.0 TYR:CD2 -0.19060 CA
1.0 TYR:HD2 0.16990 HA
1.0 TYR:C 0.59730 C
1.0 TYR:O -0.56790 O
1.0 GLU:N -0.51630 N
1.0 GLU:H 0.29360 H
1.0 GLU:CA 0.03970 CT
1.0 GLU:HA 0.11050 H1
1.0 GLU:CB 0.05600 CT
1.0 GLU:1HB -0.01730 HC
1.0 GLU:2HB -0.01730 HC
1.0 GLU:CG 0.01360 CT
1.0 GLU:1HG -0.04250 HC
1.0 GLU:2HG -0.04250 HC
1.0 GLU:CD 0.80540 C
1.0 GLU:OE1 -0.81880 O2
1.0 GLU:OE2 -0.81880 O2
1.0 GLU:C 0.53660 C
1.0 GLU:O -0.58190 O
1.0 ASP:N -0.51630 N
1.0 ASP:H 0.29360 H
1.0 ASP:CA 0.03810 CT
1.0 ASP:HA 0.08800 H1
1.0 ASP:CB -0.03030 CT
1.0 ASP:1HB -0.01220 HC
1.0 ASP:2HB -0.01220 HC
1.0 ASP:CG 0.79940 C
1.0 ASP:OD1 -0.80140 O2
1.0 ASP:OD2 -0.80140 O2
1.0 ASP:C 0.53660 C
1.0 ASP:O -0.58190 O
1.0 LYS:N -0.34790 N
1.0 LYS:H 0.27470 H
1.0 LYS:CA -0.24000 CT
1.0 LYS:HA 0.14260 H1
1.0 LYS:CB -0.00940 CT
1.0 LYS:1HB 0.03620 HC
1.0 LYS:2HB 0.03620 HC
1.0 LYS:CG 0.01870 CT
1.0 LYS:1HG 0.01030 HC
1.0 LYS:2HG 0.01030 HC
1.0 LYS:CD -0.04790 CT
1.0 LYS:1HD 0.06210 HC
1.0 LYS:2HD 0.06210 HC
1.0 LYS:CE -0.01430 CT
1.0 LYS:1HE 0.11350 HP
1.0 LYS:2HE 0.11350 HP
1.0 LYS:NZ -0.38540 N3
1.0 LYS:1HZ 0.34000 H
1.0 LYS:2HZ 0.34000 H
1.0 LYS:3HZ 0.34000 H
1.0 LYS:C 0.73410 C
1.0 LYS:O -0.58940 O
1.0 LYN:N -0.41570 N
1.0 LYN:H 0.27190 H
1.0 LYN:CA -0.07206 CT
1.0 LYN:HA 0.09940 H1
1.0 LYN:CB -0.04845 CT
1.0 LYN:HB2 0.03400 HC
1.0 LYN:HB3 0.03400 HC
1.0 LYN:CG 0.06612 CT
1.0 LYN:HG2 0.01041 HC
1.0 LYN:HG3 0.01041 HC
1.0 LYN:CD -0.03768 CT
1.0 LYN:HD2 0.01155 HC
1.0 LYN:HD3 0.01155 HC
1.0 LYN:CE 0.32604 CT
1.0 LYN:HE2 -0.03358 HP
1.0 LYN:HE3 -0.03358 HP
1.0 LYN:NZ -1.03581 N3
1.0 LYN:HZ2 0.38604 H
1.0 LYN:HZ3 0.38604 H
1.0 LYN:C 0.59730 C
1.0 LYN:O -0.56790 O
1.0 PRO:N -0.25480 N
1.0 PRO:CD 0.01920 CT
1.0 PRO:1HD 0.03910 H1
1.0 PRO:2HD 0.03910 H1
1.0 PRO:CG 0.01890 CT
1.0 PRO:1HG 0.02130 HC
1.0 PRO:2HG 0.02130 HC
1.0 PRO:CB -0.00700 CT
1.0 PRO:1HB 0.02530 HC
1.0 PRO:2HB 0.02530 HC
1.0 PRO:CA -0.02660 CT
1.0 PRO:HA 0.06410 H1
1.0 PRO:C 0.58960 C
1.0 PRO:O -0.57480 O
1.0 CYS:N -0.41570 N
1.0 CYS:H 0.27190 H
1.0 CYS:CA 0.02130 CT
1.0 CYS:HA 0.11240 H1
1.0 CYS:CB -0.12310 CT
1.0 CYS:1HB 0.11120 H1
1.0 CYS:2HB 0.11120 H1
1.0 CYS:SG -0.31190 SH
1.0 CYS:HG 0.19330 HS
1.0 CYS:C 0.59730 C
1.0 CYS:O -0.56790 O
1.0 CYM:N -0.46300 N
1.0 CYM:HN 0.25200 H
1.0 CYM:CA 0.03500 CT
1.0 CYM:HA 0.04800 H1
1.0 CYM:CB -0.73600 CT
1.0 CYM:HB3 0.24400 H1
1.0 CYM:HB2 0.24400 H1
1.0 CYM:SG -0.73600 SH
1.0 CYM:C 0.61600 C
1.0 CYM:O -0.50400 O
1.0 CYS-S:N -0.41570 N
1.0 CYS-S:H 0.27190 H
1.0 CYS-S:CA 0.04290 CT
1.0 CYS-S:HA 0.07660 H1
1.0 CYS-S:CB -0.07900 CT
1.0 CYS-S:1HB 0.09100 H1
1.0 CYS-S:2HB 0.09100 H1
1.0 CYS-S:SG -0.10810 S
1.0 CYS-S:C 0.59730 C
1.0 CYS-S:O -0.56790 O
1.0 MET:N -0.41570 N
1.0 MET:H 0.27190 H
1.0 MET:CA -0.02370 CT
1.0 MET:HA 0.08800 H1
1.0 MET:CB 0.03420 CT
1.0 MET:1HB 0.02410 HC
1.0 MET:2HB 0.02410 HC
1.0 MET:CG 0.00180 CT
1.0 MET:1HG 0.04400 H1
1.0 MET:2HG 0.04400 H1
1.0 MET:SD -0.27370 S
1.0 MET:CE -0.05360 CT
1.0 MET:1HE 0.06840 H1
1.0 MET:2HE 0.06840 H1
1.0 MET:3HE 0.06840 H1
1.0 MET:C 0.59730 C
1.0 MET:O -0.56790 O
1.0 ACE:1HH3 0.11230 HC
1.0 ACE:CH3 -0.36620 CT
1.0 ACE:2HH3 0.11230 HC
1.0 ACE:3HH3 0.11230 HC
1.0 ACE:C 0.59720 C
1.0 ACE:O -0.56790 O
1.0 HOH:1H 0.41700 HW
1.0 HOH:O -0.83400 OW
1.0 HOH:2H 0.41700 HW
1.0 HOH:H1 0.41700 HW
1.0 HOH:O -0.83400 OW
1.0 HOH:H2 0.41700 HW
1.0 WAT:1H 0.41700 HW
1.0 WAT:O -0.83400 OW
1.0 WAT:2H 0.41700 HW
1.0 ASH:N -0.41570 N
1.0 ASH:H 0.27190 H
1.0 ASH:CA 0.03410 CT
1.0 ASH:HA 0.08640 H1
1.0 ASH:CB -0.03160 CT
1.0 ASH:HB2 0.04880 HC
1.0 ASH:HB3 0.04880 HC
1.0 ASH:CG 0.64620 C
1.0 ASH:OD1 -0.55540 O
1.0 ASH:OD2 -0.63760 OH
1.0 ASH:HD2 0.47470 HO
1.0 ASH:C 0.59730 C
1.0 ASH:O -0.56790 O
1.0 GLH:N -0.41570 N
1.0 GLH:H 0.27190 H
1.0 GLH:CA 0.01450 CT
1.0 GLH:HA 0.07790 H1
1.0 GLH:CB -0.00710 CT
1.0 GLH:HB2 0.02560 HC
1.0 GLH:HB3 0.02560 HC
1.0 GLH:CG -0.01740 CT
1.0 GLH:HG2 0.04300 HC
1.0 GLH:HG3 0.04300 HC
1.0 GLH:CD 0.68010 C
1.0 GLH:OE1 -0.58380 O
1.0 GLH:OE2 -0.65110 OH
1.0 GLH:HE2 0.46410 HO
1.0 GLH:C 0.59730 C
1.0 GLH:O -0.56790 O
1.0 CIP:NA+ 1.00000 IP
1.0 CIM:CL- -1.00000 IM
1.0 ALA-N:N 0.14140 N3
1.0 ALA-N:1H 0.19970 H
1.0 ALA-N:2H 0.19970 H
1.0 ALA-N:3H 0.19970 H
1.0 ALA-N:CA 0.09620 CT
1.0 ALA-N:HA 0.08890 HP
1.0 ALA-N:CB -0.05970 CT
1.0 ALA-N:1HB 0.03000 HC
1.0 ALA-N:2HB 0.03000 HC
1.0 ALA-N:3HB 0.03000 HC
1.0 ALA-N:C 0.61630 C
1.0 ALA-N:O -0.57220 O
1.0 GLY-N:N 0.29430 N3
1.0 GLY-N:1H 0.16420 H
1.0 GLY-N:2H 0.16420 H
1.0 GLY-N:3H 0.16420 H
1.0 GLY-N:CA -0.01000 CT
1.0 GLY-N:1HA 0.08950 HP
1.0 GLY-N:2HA 0.08950 HP
1.0 GLY-N:C 0.61630 C
1.0 GLY-N:O -0.57220 O
1.0 SER-N:N 0.18490 N3
1.0 SER-N:1H 0.18980 H
1.0 SER-N:2H 0.18980 H
1.0 SER-N:3H 0.18980 H
1.0 SER-N:CA 0.05670 CT
1.0 SER-N:HA 0.07820 HP
1.0 SER-N:CB 0.25960 CT
1.0 SER-N:1HB 0.02730 H1
1.0 SER-N:2HB 0.02730 H1
1.0 SER-N:OG -0.67140 OH
1.0 SER-N:HG 0.42390 HO
1.0 SER-N:C 0.61630 C
1.0 SER-N:O -0.57220 O
1.0 THR-N:N 0.18120 N3
1.0 THR-N:1H 0.19340 H
1.0 THR-N:2H 0.19340 H
1.0 THR-N:3H 0.19340 H
1.0 THR-N:CA 0.00340 CT
1.0 THR-N:HA 0.10870 HP
1.0 THR-N:CB 0.45140 CT
1.0 THR-N:HB -0.03230 H1
1.0 THR-N:CG2 -0.25540 CT
1.0 THR-N:1HG2 0.06270 HC
1.0 THR-N:2HG2 0.06270 HC
1.0 THR-N:3HG2 0.06270 HC
1.0 THR-N:OG1 -0.67640 OH
1.0 THR-N:HG1 0.40700 HO
1.0 THR-N:C 0.61630 C
1.0 THR-N:O -0.57220 O
1.0 LEU-N:N 0.10100 N3
1.0 LEU-N:1H 0.21480 H
1.0 LEU-N:2H 0.21480 H
1.0 LEU-N:3H 0.21480 H
1.0 LEU-N:CA 0.01040 CT
1.0 LEU-N:HA 0.10530 HP
1.0 LEU-N:CB -0.02440 CT
1.0 LEU-N:1HB 0.02560 HC
1.0 LEU-N:2HB 0.02560 HC
1.0 LEU-N:CG 0.34210 CT
1.0 LEU-N:HG -0.03800 HC
1.0 LEU-N:CD1 -0.41060 CT
1.0 LEU-N:1HD1 0.09800 HC
1.0 LEU-N:2HD1 0.09800 HC
1.0 LEU-N:3HD1 0.09800 HC
1.0 LEU-N:CD2 -0.41040 CT
1.0 LEU-N:1HD2 0.09800 HC
1.0 LEU-N:2HD2 0.09800 HC
1.0 LEU-N:3HD2 0.09800 HC
1.0 LEU-N:C 0.61230 C
1.0 LEU-N:O -0.57130 O
1.0 ILE-N:N 0.03110 N3
1.0 ILE-N:1H 0.23290 H
1.0 ILE-N:2H 0.23290 H
1.0 ILE-N:3H 0.23290 H
1.0 ILE-N:CA 0.02570 CT
1.0 ILE-N:HA 0.10310 HP
1.0 ILE-N:CB 0.18850 CT
1.0 ILE-N:HB 0.02130 HC
1.0 ILE-N:CG2 -0.37200 CT
1.0 ILE-N:1HG2 0.09470 HC
1.0 ILE-N:2HG2 0.09470 HC
1.0 ILE-N:3HG2 0.09470 HC
1.0 ILE-N:CG1 -0.03870 CT
1.0 ILE-N:1HG1 0.02010 HC
1.0 ILE-N:2HG1 0.02010 HC
1.0 ILE-N:CD1 -0.09080 CT
1.0 ILE-N:1HD1 0.02260 HC
1.0 ILE-N:2HD1 0.02260 HC
1.0 ILE-N:3HD1 0.02260 HC
1.0 ILE-N:C 0.61230 C
1.0 ILE-N:O -0.57130 O
1.0 VAL-N:N 0.05770 N3
1.0 VAL-N:1H 0.22720 H
1.0 VAL-N:2H 0.22720 H
1.0 VAL-N:3H 0.22720 H
1.0 VAL-N:CA -0.00540 CT
1.0 VAL-N:HA 0.10930 HP
1.0 VAL-N:CB 0.31960 CT
1.0 VAL-N:HB -0.02210 HC
1.0 VAL-N:CG1 -0.31290 CT
1.0 VAL-N:1HG1 0.07350 HC
1.0 VAL-N:2HG1 0.07350 HC
1.0 VAL-N:3HG1 0.07350 HC
1.0 VAL-N:CG2 -0.31290 CT
1.0 VAL-N:1HG2 0.07350 HC
1.0 VAL-N:2HG2 0.07350 HC
1.0 VAL-N:3HG2 0.07350 HC
1.0 VAL-N:C 0.61630 C
1.0 VAL-N:O -0.57220 O
1.0 ASN-N:N 0.18010 N3
1.0 ASN-N:1H 0.19210 H
1.0 ASN-N:2H 0.19210 H
1.0 ASN-N:3H 0.19210 H
1.0 ASN-N:CA 0.03680 CT
1.0 ASN-N:HA 0.12310 HP
1.0 ASN-N:CB -0.02830 CT
1.0 ASN-N:1HB 0.05150 HC
1.0 ASN-N:2HB 0.05150 HC
1.0 ASN-N:CG 0.58330 C
1.0 ASN-N:OD1 -0.57440 O
1.0 ASN-N:ND2 -0.86340 N
1.0 ASN-N:1HD2 0.40970 H
1.0 ASN-N:2HD2 0.40970 H
1.0 ASN-N:C 0.61630 C
1.0 ASN-N:O -0.57220 O
1.0 GLN-N:N 0.14930 N3
1.0 GLN-N:1H 0.19960 H
1.0 GLN-N:2H 0.19960 H
1.0 GLN-N:3H 0.19960 H
1.0 GLN-N:CA 0.05360 CT
1.0 GLN-N:HA 0.10150 HP
1.0 GLN-N:CB 0.06510 CT
1.0 GLN-N:1HB 0.00500 HC
1.0 GLN-N:2HB 0.00500 HC
1.0 GLN-N:CG -0.09030 CT
1.0 GLN-N:1HG 0.03310 HC
1.0 GLN-N:2HG 0.03310 HC
1.0 GLN-N:CD 0.73540 C
1.0 GLN-N:OE1 -0.61330 O
1.0 GLN-N:NE2 -1.00310 N
1.0 GLN-N:1HE2 0.44290 H
1.0 GLN-N:2HE2 0.44290 H
1.0 GLN-N:C 0.61230 C
1.0 GLN-N:O -0.57130 O
1.0 ARG-N:N 0.13050 N3
1.0 ARG-N:1H 0.20830 H
1.0 ARG-N:2H 0.20830 H
1.0 ARG-N:3H 0.20830 H
1.0 ARG-N:CA -0.02230 CT
1.0 ARG-N:HA 0.12420 HP
1.0 ARG-N:CB 0.01180 CT
1.0 ARG-N:1HB 0.02260 HC
1.0 ARG-N:2HB 0.02260 HC
1.0 ARG-N:CG 0.02360 CT
1.0 ARG-N:1HG 0.03090 HC
1.0 ARG-N:2HG 0.03090 HC
1.0 ARG-N:CD 0.09350 CT
1.0 ARG-N:1HD 0.05270 H1
1.0 ARG-N:2HD 0.05270 H1
1.0 ARG-N:NE -0.56500 N2
1.0 ARG-N:HE 0.35920 H
1.0 ARG-N:CZ 0.82810 CA
1.0 ARG-N:NH1 -0.86930 N2
1.0 ARG-N:1HH1 0.44940 H
1.0 ARG-N:2HH1 0.44940 H
1.0 ARG-N:NH2 -0.86930 N2
1.0 ARG-N:1HH2 0.44940 H
1.0 ARG-N:2HH2 0.44940 H
1.0 ARG-N:C 0.72140 C
1.0 ARG-N:O -0.60130 O
1.0 HIS-N:N 0.25600 N3
1.0 HIS-N:1H 0.17040 H
1.0 HIS-N:2H 0.17040 H
1.0 HIS-N:3H 0.17040 H
1.0 HIS-N:CA 0.05810 CT
1.0 HIS-N:HA 0.10470 HP
1.0 HIS-N:CB 0.04840 CT
1.0 HIS-N:1HB 0.05310 HC
1.0 HIS-N:2HB 0.05310 HC
1.0 HIS-N:CG -0.02360 CC
1.0 HIS-N:ND1 -0.15100 NA
1.0 HIS-N:HD1 0.38210 H
1.0 HIS-N:CE1 -0.00110 CR
1.0 HIS-N:HE1 0.26450 H5
1.0 HIS-N:NE2 -0.17390 NA
1.0 HIS-N:CD2 -0.14330 CW
1.0 HIS-N:HD2 0.24950 H4
1.0 HIS-N:C 0.72140 C
1.0 HIS-N:O -0.60130 O
1.0 HIS-N:N 0.25600 N3
1.0 HIS-N:1H 0.17040 H
1.0 HIS-N:2H 0.17040 H
1.0 HIS-N:3H 0.17040 H
1.0 HIS-N:CA 0.05810 CT
1.0 HIS-N:HA 0.10470 HP
1.0 HIS-N:CB 0.04840 CT
1.0 HIS-N:1HB 0.05310 HC
1.0 HIS-N:2HB 0.05310 HC
1.0 HIS-N:CG -0.02360 CC
1.0 HIS-N:ND1 -0.15100 NA
1.0 HIS-N:CE1 -0.00110 CR
1.0 HIS-N:HE1 0.26450 H5
1.0 HIS-N:NE2 -0.17390 NA
1.0 HIS-N:HE2 0.39210 H
1.0 HIS-N:CD2 -0.14330 CW
1.0 HIS-N:HD2 0.24950 H4
1.0 HIS-N:C 0.72140 C
1.0 HIS-N:O -0.60130 O
1.0 HIS-N:N 0.25600 N3
1.0 HIS-N:1H 0.17040 H
1.0 HIS-N:2H 0.17040 H
1.0 HIS-N:3H 0.17040 H
1.0 HIS-N:CA 0.05810 CT
1.0 HIS-N:HA 0.10470 HP
1.0 HIS-N:CB 0.04840 CT
1.0 HIS-N:1HB 0.05310 HC
1.0 HIS-N:2HB 0.05310 HC
1.0 HIS-N:CG -0.02360 CC
1.0 HIS-N:ND1 -0.15100 NA
1.0 HIS-N:HD1 0.38210 H
1.0 HIS-N:CE1 -0.00110 CR
1.0 HIS-N:HE1 0.26450 H5
1.0 HIS-N:NE2 -0.17390 NA
1.0 HIS-N:HE2 0.39210 H
1.0 HIS-N:CD2 -0.14330 CW
1.0 HIS-N:HD2 0.24950 H4
1.0 HIS-N:C 0.72140 C
1.0 HIS-N:O -0.60130 O
1.0 TRP-N:N 0.19130 N3
1.0 TRP-N:1H 0.18880 H
1.0 TRP-N:2H 0.18880 H
1.0 TRP-N:3H 0.18880 H
1.0 TRP-N:CA 0.04210 CT
1.0 TRP-N:HA 0.11620 HP
1.0 TRP-N:CB 0.05430 CT
1.0 TRP-N:1HB 0.02220 HC
1.0 TRP-N:2HB 0.02220 HC
1.0 TRP-N:CG -0.16540 C*
1.0 TRP-N:CD1 -0.17880 CW
1.0 TRP-N:HD1 0.21950 H4
1.0 TRP-N:NE1 -0.34440 NA
1.0 TRP-N:HE1 0.34120 H
1.0 TRP-N:CE2 0.15750 CN
1.0 TRP-N:CZ2 -0.27100 CA
1.0 TRP-N:HZ2 0.15890 HA
1.0 TRP-N:CH2 -0.10800 CA
1.0 TRP-N:HH2 0.14110 HA
1.0 TRP-N:CZ3 -0.20340 CA
1.0 TRP-N:HZ3 0.14580 HA
1.0 TRP-N:CE3 -0.22650 CA
1.0 TRP-N:HE3 0.16460 HA
1.0 TRP-N:CD2 0.11320 CB
1.0 TRP-N:C 0.61230 C
1.0 TRP-N:O -0.57130 O
1.0 PHE-N:N 0.17370 N3
1.0 PHE-N:1H 0.19210 H
1.0 PHE-N:2H 0.19210 H
1.0 PHE-N:3H 0.19210 H
1.0 PHE-N:CA 0.07330 CT
1.0 PHE-N:HA 0.10410 HP
1.0 PHE-N:CB 0.03300 CT
1.0 PHE-N:1HB 0.01040 HC
1.0 PHE-N:2HB 0.01040 HC
1.0 PHE-N:CG 0.00310 CA
1.0 PHE-N:CD1 -0.13920 CA
1.0 PHE-N:HD1 0.13740 HA
1.0 PHE-N:CE1 -0.16020 CA
1.0 PHE-N:HE1 0.14330 HA
1.0 PHE-N:CZ -0.12080 CA
1.0 PHE-N:HZ 0.13290 HA
1.0 PHE-N:CE2 -0.16030 CA
1.0 PHE-N:HE2 0.14330 HA
1.0 PHE-N:CD2 -0.13910 CA
1.0 PHE-N:HD2 0.13740 HA
1.0 PHE-N:C 0.61230 C
1.0 PHE-N:O -0.57130 O
1.0 TYR-N:N 0.19400 N3
1.0 TYR-N:1H 0.18730 H
1.0 TYR-N:2H 0.18730 H
1.0 TYR-N:3H 0.18730 H
1.0 TYR-N:CA 0.05700 CT
1.0 TYR-N:HA 0.09830 HP
1.0 TYR-N:CB 0.06590 CT
1.0 TYR-N:1HB 0.01020 HC
1.0 TYR-N:2HB 0.01020 HC
1.0 TYR-N:CG -0.02050 CA
1.0 TYR-N:CD1 -0.20020 CA
1.0 TYR-N:HD1 0.17200 HA
1.0 TYR-N:CE1 -0.22390 CA
1.0 TYR-N:HE1 0.16500 HA
1.0 TYR-N:CZ 0.31390 C
1.0 TYR-N:OH -0.55780 OH
1.0 TYR-N:HH 0.40010 HO
1.0 TYR-N:CE2 -0.22390 CA
1.0 TYR-N:HE2 0.16500 HA
1.0 TYR-N:CD2 -0.20020 CA
1.0 TYR-N:HD2 0.17200 HA
1.0 TYR-N:C 0.61230 C
1.0 TYR-N:O -0.57130 O
1.0 GLU-N:N 0.00170 N3
1.0 GLU-N:1H 0.23910 H
1.0 GLU-N:2H 0.23910 H
1.0 GLU-N:3H 0.23910 H
1.0 GLU-N:CA 0.05880 CT
1.0 GLU-N:HA 0.12020 HP
1.0 GLU-N:CB 0.09090 CT
1.0 GLU-N:1HB -0.02320 HC
1.0 GLU-N:2HB -0.02320 HC
1.0 GLU-N:CG -0.02360 CT
1.0 GLU-N:1HG -0.03150 HC
1.0 GLU-N:2HG -0.03150 HC
1.0 GLU-N:CD 0.80870 C
1.0 GLU-N:OE1 -0.81890 O2
1.0 GLU-N:OE2 -0.81890 O2
1.0 GLU-N:C 0.56210 C
1.0 GLU-N:O -0.58890 O
1.0 ASP-N:N 0.07820 N3
1.0 ASP-N:1H 0.22000 H
1.0 ASP-N:2H 0.22000 H
1.0 ASP-N:3H 0.22000 H
1.0 ASP-N:CA 0.02920 CT
1.0 ASP-N:HA 0.11410 HP
1.0 ASP-N:CB -0.02350 CT
1.0 ASP-N:1HB -0.01690 HC
1.0 ASP-N:2HB -0.01690 HC
1.0 ASP-N:CG 0.81940 C
1.0 ASP-N:OD1 -0.80840 O2
1.0 ASP-N:OD2 -0.80840 O2
1.0 ASP-N:C 0.56210 C
1.0 ASP-N:O -0.58890 O
1.0 LYS-N:N 0.09660 N3
1.0 LYS-N:1H 0.21650 H
1.0 LYS-N:2H 0.21650 H
1.0 LYS-N:3H 0.21650 H
1.0 LYS-N:CA -0.00150 CT
1.0 LYS-N:HA 0.11800 HP
1.0 LYS-N:CB 0.02120 CT
1.0 LYS-N:1HB 0.02830 HC
1.0 LYS-N:2HB 0.02830 HC
1.0 LYS-N:CG -0.00480 CT
1.0 LYS-N:1HG 0.01210 HC
1.0 LYS-N:2HG 0.01210 HC
1.0 LYS-N:CD -0.06080 CT
1.0 LYS-N:1HD 0.06330 HC
1.0 LYS-N:2HD 0.06330 HC
1.0 LYS-N:CE -0.01810 CT
1.0 LYS-N:1HE 0.11710 HP
1.0 LYS-N:2HE 0.11710 HP
1.0 LYS-N:NZ -0.37640 N3
1.0 LYS-N:1HZ 0.33820 H
1.0 LYS-N:2HZ 0.33820 H
1.0 LYS-N:3HZ 0.33820 H
1.0 LYS-N:C 0.72140 C
1.0 LYS-N:O -0.60130 O
1.0 PRO-N:N -0.20200 N3
1.0 PRO-N:1H 0.31200 H
1.0 PRO-N:2H 0.31200 H
1.0 PRO-N:3H 0.31200 H
1.0 PRO-N:CD -0.01200 CT
1.0 PRO-N:1HD 0.10000 HP
1.0 PRO-N:2HD 0.10000 HP
1.0 PRO-N:CG -0.12100 CT
1.0 PRO-N:1HG 0.10000 HC
1.0 PRO-N:2HG 0.10000 HC
1.0 PRO-N:CB -0.11500 CT
1.0 PRO-N:1HB 0.10000 HC
1.0 PRO-N:2HB 0.10000 HC
1.0 PRO-N:CA 0.10000 CT
1.0 PRO-N:HA 0.10000 HP
1.0 PRO-N:C 0.52600 C
1.0 PRO-N:O -0.50000 O
1.0 CYS-N:N 0.13250 N3
1.0 CYS-N:1H 0.20230 H
1.0 CYS-N:2H 0.20230 H
1.0 CYS-N:3H 0.20230 H
1.0 CYS-N:CA 0.09270 CT
1.0 CYS-N:HA 0.14110 HP
1.0 CYS-N:CB -0.11950 CT
1.0 CYS-N:1HB 0.11880 H1
1.0 CYS-N:2HB 0.11880 H1
1.0 CYS-N:SG -0.32980 SH
1.0 CYS-N:HSG 0.19750 HS
1.0 CYS-N:C 0.61230 C
1.0 CYS-N:O -0.57130 O
1.0 CYS-NS:N 0.20690 N3
1.0 CYS-NS:1H 0.18150 H
1.0 CYS-NS:2H 0.18150 H
1.0 CYS-NS:3H 0.18150 H
1.0 CYS-NS:CA 0.10550 CT
1.0 CYS-NS:HA 0.09220 HP
1.0 CYS-NS:CB -0.02770 CT
1.0 CYS-NS:1HB 0.06800 H1
1.0 CYS-NS:2HB 0.06800 H1
1.0 CYS-NS:SG -0.09840 S
1.0 CYS-NS:C 0.61230 C
1.0 CYS-NS:O -0.57130 O
1.0 MET-N:N 0.15920 N3
1.0 MET-N:1H 0.19840 H
1.0 MET-N:2H 0.19840 H
1.0 MET-N:3H 0.19840 H
1.0 MET-N:CA 0.02210 CT
1.0 MET-N:HA 0.11160 HP
1.0 MET-N:CB 0.08650 CT
1.0 MET-N:1HB 0.01250 HC
1.0 MET-N:2HB 0.01250 HC
1.0 MET-N:CG 0.03340 CT
1.0 MET-N:1HG 0.02920 H1
1.0 MET-N:2HG 0.02920 H1
1.0 MET-N:SD -0.27740 S
1.0 MET-N:CE -0.03410 CT
1.0 MET-N:1HE 0.05970 H1
1.0 MET-N:2HE 0.05970 H1
1.0 MET-N:3HE 0.05970 H1
1.0 MET-N:C 0.61230 C
1.0 MET-N:O -0.57130 O
1.0 ALA-C:N -0.38210 N
1.0 ALA-C:H 0.26810 H
1.0 ALA-C:CA -0.17470 CT
1.0 ALA-C:HA 0.10670 H1
1.0 ALA-C:CB -0.20930 CT
1.0 ALA-C:1HB 0.07640 HC
1.0 ALA-C:2HB 0.07640 HC
1.0 ALA-C:3HB 0.07640 HC
1.0 ALA-C:C 0.77310 C
1.0 ALA-C:O -0.80550 O2
1.0 ALA-C:OXT -0.80550 O2
1.0 GLY-C:N -0.38210 N
1.0 GLY-C:H 0.26810 H
1.0 GLY-C:CA -0.24930 CT
1.0 GLY-C:1HA 0.10560 H1
1.0 GLY-C:2HA 0.10560 H1
1.0 GLY-C:C 0.72310 C
1.0 GLY-C:O -0.78550 O2
1.0 GLY-C:OXT -0.78550 O2
1.0 SER-C:N -0.38210 N
1.0 SER-C:H 0.26810 H
1.0 SER-C:CA -0.27220 CT
1.0 SER-C:HA 0.13040 H1
1.0 SER-C:CB 0.11230 CT
1.0 SER-C:1HB 0.08130 H1
1.0 SER-C:2HB 0.08130 H1
1.0 SER-C:OG -0.65140 OH
1.0 SER-C:HG 0.44740 HO
1.0 SER-C:C 0.81130 C
1.0 SER-C:O -0.81320 O2
1.0 SER-C:OXT -0.81320 O2
1.0 THR-C:N -0.38210 N
1.0 THR-C:H 0.26810 H
1.0 THR-C:CA -0.24200 CT
1.0 THR-C:HA 0.12070 H1
1.0 THR-C:CB 0.30250 CT
1.0 THR-C:HB 0.00780 H1
1.0 THR-C:CG2 -0.18530 CT
1.0 THR-C:1HG2 0.05860 HC
1.0 THR-C:2HG2 0.05860 HC
1.0 THR-C:3HG2 0.05860 HC
1.0 THR-C:OG1 -0.64960 OH
1.0 THR-C:HG1 0.41190 HO
1.0 THR-C:C 0.78100 C
1.0 THR-C:O -0.80440 O2
1.0 THR-C:OXT -0.80440 O2
1.0 LEU-C:N -0.38210 N
1.0 LEU-C:H 0.26810 H
1.0 LEU-C:CA -0.28470 CT
1.0 LEU-C:HA 0.13460 H1
1.0 LEU-C:CB -0.24690 CT
1.0 LEU-C:1HB 0.09740 HC
1.0 LEU-C:2HB 0.09740 HC
1.0 LEU-C:CG 0.37060 CT
1.0 LEU-C:HG -0.03740 HC
1.0 LEU-C:CD1 -0.41630 CT
1.0 LEU-C:1HD1 0.10380 HC
1.0 LEU-C:2HD1 0.10380 HC
1.0 LEU-C:3HD1 0.10380 HC
1.0 LEU-C:CD2 -0.41630 CT
1.0 LEU-C:1HD2 0.10380 HC
1.0 LEU-C:2HD2 0.10380 HC
1.0 LEU-C:3HD2 0.10380 HC
1.0 LEU-C:C 0.83260 C
1.0 LEU-C:O -0.81990 O2
1.0 LEU-C:OXT -0.81990 O2
1.0 ILE-C:N -0.38210 N
1.0 ILE-C:H 0.26810 H
1.0 ILE-C:CA -0.31000 CT
1.0 ILE-C:HA 0.13750 H1
1.0 ILE-C:CB 0.03630 CT
1.0 ILE-C:HB 0.07660 HC
1.0 ILE-C:CG2 -0.34980 CT
1.0 ILE-C:1HG2 0.10210 HC
1.0 ILE-C:2HG2 0.10210 HC
1.0 ILE-C:3HG2 0.10210 HC
1.0 ILE-C:CG1 -0.03230 CT
1.0 ILE-C:1HG1 0.03210 HC
1.0 ILE-C:2HG1 0.03210 HC
1.0 ILE-C:CD1 -0.06990 CT
1.0 ILE-C:1HD1 0.01960 HC
1.0 ILE-C:2HD1 0.01960 HC
1.0 ILE-C:3HD1 0.01960 HC
1.0 ILE-C:C 0.83430 C
1.0 ILE-C:O -0.81900 O2
1.0 ILE-C:OXT -0.81900 O2
1.0 NME-C:N -0.41570 N
1.0 NME-C:H 0.27190 H
1.0 NME-C:CH3 -0.14900 CT
1.0 NME-C:1HH3 0.09760 H1
1.0 NME-C:2HH3 0.09760 H1
1.0 NME-C:3HH3 0.09760 H1
1.0 VAL-C:N -0.38210 N
1.0 VAL-C:H 0.26810 H
1.0 VAL-C:CA -0.34380 CT
1.0 VAL-C:HA 0.14380 H1
1.0 VAL-C:CB 0.19400 CT
1.0 VAL-C:HB 0.03080 HC
1.0 VAL-C:CG1 -0.30640 CT
1.0 VAL-C:1HG1 0.08360 HC
1.0 VAL-C:2HG1 0.08360 HC
1.0 VAL-C:3HG1 0.08360 HC
1.0 VAL-C:CG2 -0.30640 CT
1.0 VAL-C:1HG2 0.08360 HC
1.0 VAL-C:2HG2 0.08360 HC
1.0 VAL-C:3HG2 0.08360 HC
1.0 VAL-C:C 0.83500 C
1.0 VAL-C:O -0.81730 O2
1.0 VAL-C:OXT -0.81730 O2
1.0 ASN-C:N -0.38210 N
1.0 ASN-C:H 0.26810 H
1.0 ASN-C:CA -0.20800 CT
1.0 ASN-C:HA 0.13580 H1
1.0 ASN-C:CB -0.22990 CT
1.0 ASN-C:1HB 0.10230 HC
1.0 ASN-C:2HB 0.10230 HC
1.0 ASN-C:CG 0.71530 C
1.0 ASN-C:OD1 -0.60100 O
1.0 ASN-C:ND2 -0.90840 N
1.0 ASN-C:1HD2 0.41500 H
1.0 ASN-C:2HD2 0.41500 H
1.0 ASN-C:C 0.80500 C
1.0 ASN-C:O -0.81470 O2
1.0 ASN-C:OXT -0.81470 O2
1.0 GLN-C:N -0.38210 N
1.0 GLN-C:H 0.26810 H
1.0 GLN-C:CA -0.22480 CT
1.0 GLN-C:HA 0.12320 H1
1.0 GLN-C:CB -0.06640 CT
1.0 GLN-C:1HB 0.04520 HC
1.0 GLN-C:2HB 0.04520 HC
1.0 GLN-C:CG -0.02100 CT
1.0 GLN-C:1HG 0.02030 HC
1.0 GLN-C:2HG 0.02030 HC
1.0 GLN-C:CD 0.70930 C
1.0 GLN-C:OE1 -0.60980 O
1.0 GLN-C:NE2 -0.95740 N
1.0 GLN-C:1HE2 0.43040 H
1.0 GLN-C:2HE2 0.43040 H
1.0 GLN-C:C 0.77750 C
1.0 GLN-C:O -0.80420 O2
1.0 GLN-C:OXT -0.80420 O2
1.0 ARG-C:N -0.34810 N
1.0 ARG-C:H 0.27640 H
1.0 ARG-C:CA -0.30680 CT
1.0 ARG-C:HA 0.14470 H1
1.0 ARG-C:CB -0.03740 CT
1.0 ARG-C:1HB 0.03710 HC
1.0 ARG-C:2HB 0.03710 HC
1.0 ARG-C:CG 0.07440 CT
1.0 ARG-C:1HG 0.01850 HC
1.0 ARG-C:2HG 0.01850 HC
1.0 ARG-C:CD 0.11140 CT
1.0 ARG-C:1HD 0.04680 H1
1.0 ARG-C:2HD 0.04680 H1
1.0 ARG-C:NE -0.55640 N2
1.0 ARG-C:HE 0.34790 H
1.0 ARG-C:CZ 0.83680 CA
1.0 ARG-C:NH1 -0.87370 N2
1.0 ARG-C:1HH1 0.44930 H
1.0 ARG-C:2HH1 0.44930 H
1.0 ARG-C:NH2 -0.87370 N2
1.0 ARG-C:1HH2 0.44930 H
1.0 ARG-C:2HH2 0.44930 H
1.0 ARG-C:C 0.85570 C
1.0 ARG-C:O -0.82660 O2
1.0 ARG-C:OXT -0.82660 O2
1.0 HIS-C:N -0.34810 N
1.0 HIS-C:H 0.27640 H
1.0 HIS-C:CA -0.14450 CT
1.0 HIS-C:HA 0.11150 H1
1.0 HIS-C:CB -0.08000 CT
1.0 HIS-C:1HB 0.08680 HC
1.0 HIS-C:2HB 0.08680 HC
1.0 HIS-C:CG 0.02980 CC
1.0 HIS-C:ND1 -0.15010 NA
1.0 HIS-C:HD1 0.38830 H
1.0 HIS-C:CE1 -0.02510 CR
1.0 HIS-C:HE1 0.26940 H5
1.0 HIS-C:NE2 -0.16830 NA
1.0 HIS-C:CD2 -0.12560 CW
1.0 HIS-C:HD2 0.23360 H4
1.0 HIS-C:C 0.80320 C
1.0 HIS-C:O -0.81770 O2
1.0 HIS-C:OXT -0.81770 O2
1.0 HIS-C:N -0.34810 N
1.0 HIS-C:H 0.27640 H
1.0 HIS-C:CA -0.14450 CT
1.0 HIS-C:HA 0.11150 H1
1.0 HIS-C:CB -0.08000 CT
1.0 HIS-C:1HB 0.08680 HC
1.0 HIS-C:2HB 0.08680 HC
1.0 HIS-C:CG 0.02980 CC
1.0 HIS-C:ND1 -0.15010 NA
1.0 HIS-C:CE1 -0.02510 CR
1.0 HIS-C:HE1 0.26940 H5
1.0 HIS-C:NE2 -0.16830 NA
1.0 HIS-C:HE2 0.39130 H
1.0 HIS-C:CD2 -0.12560 CW
1.0 HIS-C:HD2 0.23360 H4
1.0 HIS-C:C 0.80320 C
1.0 HIS-C:O -0.81770 O2
1.0 HIS-C:OXT -0.81770 O2
1.0 HIS-C:N -0.34810 N
1.0 HIS-C:H 0.27640 H
1.0 HIS-C:CA -0.14450 CT
1.0 HIS-C:HA 0.11150 H1
1.0 HIS-C:CB -0.08000 CT
1.0 HIS-C:1HB 0.08680 HC
1.0 HIS-C:2HB 0.08680 HC
1.0 HIS-C:CG 0.02980 CC
1.0 HIS-C:ND1 -0.15010 NA
1.0 HIS-C:HD1 0.38830 H
1.0 HIS-C:CE1 -0.02510 CR
1.0 HIS-C:HE1 0.26940 H5
1.0 HIS-C:NE2 -0.16830 NA
1.0 HIS-C:HE2 0.39130 H
1.0 HIS-C:CD2 -0.12560 CW
1.0 HIS-C:HD2 0.23360 H4
1.0 HIS-C:C 0.80320 C
1.0 HIS-C:O -0.81770 O2
1.0 HIS-C:OXT -0.81770 O2
1.0 TRP-C:N -0.38210 N
1.0 TRP-C:H 0.26810 H
1.0 TRP-C:CA -0.20840 CT
1.0 TRP-C:HA 0.12720 H1
1.0 TRP-C:CB -0.07420 CT
1.0 TRP-C:1HB 0.04970 HC
1.0 TRP-C:2HB 0.04970 HC
1.0 TRP-C:CG -0.07960 C*
1.0 TRP-C:CD1 -0.18080 CW
1.0 TRP-C:HD1 0.20430 H4
1.0 TRP-C:NE1 -0.33160 NA
1.0 TRP-C:HE1 0.34130 H
1.0 TRP-C:CE2 0.12220 CN
1.0 TRP-C:CZ2 -0.25940 CA
1.0 TRP-C:HZ2 0.15670 HA
1.0 TRP-C:CH2 -0.10200 CA
1.0 TRP-C:HH2 0.14010 HA
1.0 TRP-C:CZ3 -0.22870 CA
1.0 TRP-C:HZ3 0.15070 HA
1.0 TRP-C:CE3 -0.18370 CA
1.0 TRP-C:HE3 0.14910 HA
1.0 TRP-C:CD2 0.10780 CB
1.0 TRP-C:C 0.76580 C
1.0 TRP-C:O -0.80110 O2
1.0 TRP-C:OXT -0.80110 O2
1.0 PHE-C:N -0.38210 N
1.0 PHE-C:H 0.26810 H
1.0 PHE-C:CA -0.18250 CT
1.0 PHE-C:HA 0.10980 H1
1.0 PHE-C:CB -0.09590 CT
1.0 PHE-C:1HB 0.04430 HC
1.0 PHE-C:2HB 0.04430 HC
1.0 PHE-C:CG 0.05520 CA
1.0 PHE-C:CD1 -0.13000 CA
1.0 PHE-C:HD1 0.14080 HA
1.0 PHE-C:CE1 -0.18470 CA
1.0 PHE-C:HE1 0.14610 HA
1.0 PHE-C:CZ -0.09440 CA
1.0 PHE-C:HZ 0.12800 HA
1.0 PHE-C:CE2 -0.18470 CA
1.0 PHE-C:HE2 0.14610 HA
1.0 PHE-C:CD2 -0.13000 CA
1.0 PHE-C:HD2 0.14080 HA
1.0 PHE-C:C 0.76600 C
1.0 PHE-C:O -0.80260 O2
1.0 PHE-C:OXT -0.80260 O2
1.0 TYR-C:N -0.38210 N
1.0 TYR-C:H 0.26810 H
1.0 TYR-C:CA -0.20150 CT
1.0 TYR-C:HA 0.10920 H1
1.0 TYR-C:CB -0.07520 CT
1.0 TYR-C:1HB 0.04900 HC
1.0 TYR-C:2HB 0.04900 HC
1.0 TYR-C:CG 0.02430 CA
1.0 TYR-C:CD1 -0.19220 CA
1.0 TYR-C:HD1 0.17800 HA
1.0 TYR-C:CE1 -0.24580 CA
1.0 TYR-C:HE1 0.16730 HA
1.0 TYR-C:CZ 0.33950 C
1.0 TYR-C:OH -0.56430 OH
1.0 TYR-C:HH 0.40170 HO
1.0 TYR-C:CE2 -0.24580 CA
1.0 TYR-C:HE2 0.16730 HA
1.0 TYR-C:CD2 -0.19220 CA
1.0 TYR-C:HD2 0.17800 HA
1.0 TYR-C:C 0.78170 C
1.0 TYR-C:O -0.80700 O2
1.0 TYR-C:OXT -0.80700 O2
1.0 GLU-C:N -0.51920 N
1.0 GLU-C:H 0.30550 H
1.0 GLU-C:CA -0.20590 CT
1.0 GLU-C:HA 0.13990 H1
1.0 GLU-C:CB 0.00710 CT
1.0 GLU-C:1HB -0.00780 HC
1.0 GLU-C:2HB -0.00780 HC
1.0 GLU-C:CG 0.06750 CT
1.0 GLU-C:1HG -0.05480 HC
1.0 GLU-C:2HG -0.05480 HC
1.0 GLU-C:CD 0.81830 C
1.0 GLU-C:OE1 -0.82200 O2
1.0 GLU-C:OE2 -0.82200 O2
1.0 GLU-C:C 0.74200 C
1.0 GLU-C:O -0.79300 O2
1.0 GLU-C:OXT -0.79300 O2
1.0 ASP-C:N -0.51920 N
1.0 ASP-C:H 0.30550 H
1.0 ASP-C:CA -0.18170 CT
1.0 ASP-C:HA 0.10460 H1
1.0 ASP-C:CB -0.06770 CT
1.0 ASP-C:1HB -0.02120 HC
1.0 ASP-C:2HB -0.02120 HC
1.0 ASP-C:CG 0.88510 C
1.0 ASP-C:OD1 -0.81620 O2
1.0 ASP-C:OD2 -0.81620 O2
1.0 ASP-C:C 0.72560 C
1.0 ASP-C:O -0.78870 O2
1.0 ASP-C:OXT -0.78870 O2
1.0 LYS-C:N -0.34810 N
1.0 LYS-C:H 0.27640 H
1.0 LYS-C:CA -0.29030 CT
1.0 LYS-C:HA 0.14380 H1
1.0 LYS-C:CB -0.05380 CT
1.0 LYS-C:1HB 0.04820 HC
1.0 LYS-C:2HB 0.04820 HC
1.0 LYS-C:CG 0.02270 CT
1.0 LYS-C:1HG 0.01340 HC
1.0 LYS-C:2HG 0.01340 HC
1.0 LYS-C:CD -0.03920 CT
1.0 LYS-C:1HD 0.06110 HC
1.0 LYS-C:2HD 0.06110 HC
1.0 LYS-C:CE -0.01760 CT
1.0 LYS-C:1HE 0.11210 HP
1.0 LYS-C:2HE 0.11210 HP
1.0 LYS-C:NZ -0.37410 N3
1.0 LYS-C:1HZ 0.33740 H
1.0 LYS-C:2HZ 0.33740 H
1.0 LYS-C:3HZ 0.33740 H
1.0 LYS-C:C 0.84880 C
1.0 LYS-C:O -0.82520 O2
1.0 LYS-C:OXT -0.82520 O2
1.0 PRO-C:N -0.28020 N
1.0 PRO-C:CD 0.04340 CT
1.0 PRO-C:1HD 0.03310 H1
1.0 PRO-C:2HD 0.03310 H1
1.0 PRO-C:CG 0.04660 CT
1.0 PRO-C:1HG 0.01720 HC
1.0 PRO-C:2HG 0.01720 HC
1.0 PRO-C:CB -0.05430 CT
1.0 PRO-C:1HB 0.03810 HC
1.0 PRO-C:2HB 0.03810 HC
1.0 PRO-C:CA -0.13360 CT
1.0 PRO-C:HA 0.07760 H1
1.0 PRO-C:C 0.66310 C
1.0 PRO-C:O -0.76970 O2
1.0 PRO-C:OXT -0.76970 O2
1.0 CYS-C:N -0.38210 N
1.0 CYS-C:H 0.26810 H
1.0 CYS-C:CA -0.16350 CT
1.0 CYS-C:HA 0.13960 H1
1.0 CYS-C:CB -0.19960 CT
1.0 CYS-C:1HB 0.14370 H1
1.0 CYS-C:2HB 0.14370 H1
1.0 CYS-C:SG -0.31020 SH
1.0 CYS-C:HSG 0.20680 HS
1.0 CYS-C:C 0.74970 C
1.0 CYS-C:O -0.79810 O2
1.0 CYS-C:OXT -0.79810 O2
1.0 CYS-CS:N -0.38210 N
1.0 CYS-CS:H 0.26810 H
1.0 CYS-CS:CA -0.13180 CT
1.0 CYS-CS:HA 0.09380 H1
1.0 CYS-CS:CB -0.19430 CT
1.0 CYS-CS:1HB 0.12280 H1
1.0 CYS-CS:2HB 0.12280 H1
1.0 CYS-CS:SG -0.05290 S
1.0 CYS-CS:C 0.76180 C
1.0 CYS-CS:O -0.80410 O2
1.0 CYS-CS:OXT -0.80410 O2
1.0 MET-C:N -0.38210 N
1.0 MET-C:H 0.26810 H
1.0 MET-C:CA -0.25970 CT
1.0 MET-C:HA 0.12770 H1
1.0 MET-C:CB -0.02360 CT
1.0 MET-C:1HB 0.04800 HC
1.0 MET-C:2HB 0.04800 HC
1.0 MET-C:CG 0.04920 CT
1.0 MET-C:1HG 0.03170 H1
1.0 MET-C:2HG 0.03170 H1
1.0 MET-C:SD -0.26920 S
1.0 MET-C:CE -0.03760 CT
1.0 MET-C:1HE 0.06250 H1
1.0 MET-C:2HE 0.06250 H1
1.0 MET-C:3HE 0.06250 H1
1.0 MET-C:C 0.80130 C
1.0 MET-C:O -0.81050 O2
1.0 MET-C:OXT -0.81050 O2
1.0 CA:CA 2.00000 C0
1.0 MG:MG 2.00000 MG
1.0 CH4-M:C 0.00000 CT
1.0 CH4-M:1H 0.00000 H1
1.0 CH4-M:2H 0.00000 H1
1.0 CH4-M:3H 0.00000 H1
1.0 CH4-M:4H 0.00000 H1
1.0 PCA:N -0.720984 N
1.0 PCA:H 0.374677 H
1.0 PCA:CA -0.025874 CT
1.0 PCA:C 0.865161 C
1.0 PCA:O -0.798202 O
1.0 PCA:CB 0.114954 CT
1.0 PCA:CG -0.126748 CT
1.0 PCA:CD 0.770356 C
1.0 PCA:OE -0.682912 O
1.0 PCA:HA 0.039708 H1
1.0 PCA:1HB 0.000266 HC
1.0 PCA:2HB -0.031861 HC
1.0 PCA:1HG 0.034072 HC
1.0 PCA:2HG 0.025655 HC
1.0 PCA:OXT -0.838268 O
1.0 PCA-N:N -0.720984 N
1.0 PCA-N:H 0.374677 H
1.0 PCA-N:CA -0.025874 CT
1.0 PCA-N:C 0.865161 C
1.0 PCA-N:O -0.798202 O
1.0 PCA-N:CB 0.114954 CT
1.0 PCA-N:CG -0.126748 CT
1.0 PCA-N:CD 0.770356 C
1.0 PCA-N:OE -0.682912 O
1.0 PCA-N:HA 0.039708 H1
1.0 PCA-N:1HB 0.000266 HC
1.0 PCA-N:2HB -0.031861 HC
1.0 PCA-N:1HG 0.034072 HC
1.0 PCA-N:2HG 0.025655 HC
1.0 PCA-M:N -0.720984 N
1.0 PCA-M:H 0.374677 H
1.0 PCA-M:CA -0.025874 CT
1.0 PCA-M:C 0.865161 C
1.0 PCA-M:O -0.798202 O
1.0 PCA-M:CB 0.114954 CT
1.0 PCA-M:CG -0.126748 CT
1.0 PCA-M:CD 0.770356 C
1.0 PCA-M:OE -0.682912 O
1.0 PCA-M:HA 0.039708 H1
1.0 PCA-M:1HB 0.000266 HC
1.0 PCA-M:2HB -0.031861 HC
1.0 PCA-M:1HG 0.034072 HC
1.0 PCA-M:2HG 0.025655 HC
1.0 PCA-M:OXT -0.838268 O
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