USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=4
USER MOD reduce.3.24.130724 removed 308 hydrogens (4 hets)
HEADER ANTIBIOTIC 09-JUN-05 1ZY6
TITLE MEMBRANE-BOUND DIMER STRUCTURE OF PROTEGRIN-1 (PG-1), A
TITLE 2 BETA-HAIRPIN ANTIMICROBIAL PEPTIDE IN LIPID BILAYERS FROM
TITLE 3 ROTATIONAL-ECHO DOUBLE-RESONANCE SOLID-STATE NMR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEGRIN 1;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: PG-1, NEUTROPHIL PEPTIDE 1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: BIOLOGICAL SEQUENCE WITH AMIDATED C-TERMINUS
KEYWDS BETA-HAIRPIN, SOLID STATE NMR, ANTIBIOTIC
EXPDTA SOLID-STATE NMR
AUTHOR X.WU,R.MANI,M.TANG,J.J.BUFFY,A.J.WARING,M.A.SHERMAN,M.HONG
REVDAT 3 24-FEB-09 1ZY6 1 VERSN
REVDAT 2 18-JUL-06 1ZY6 1 JRNL
REVDAT 1 13-JUN-06 1ZY6 0
JRNL AUTH R.MANI,M.TANG,X.WU,J.J.BUFFY,A.J.WARING,
JRNL AUTH 2 M.A.SHERMAN,M.HONG
JRNL TITL MEMBRANE-BOUND DIMER STRUCTURE OF A BETA-HAIRPIN
JRNL TITL 2 ANTIMICROBIAL PEPTIDE FROM ROTATIONAL-ECHO
JRNL TITL 3 DOUBLE-RESONANCE SOLID-STATE NMR.
JRNL REF BIOCHEMISTRY V. 45 8341 2006
JRNL REFN ISSN 0006-2960
JRNL PMID 16819833
JRNL DOI 10.1021/BI060305B
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : MODELLER 6.1
REMARK 3 AUTHORS : SALI, BLUNDELL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: TWO-SPIN REDOR CURVES WERE SIMULATED
REMARK 3 USING A FORTRAN PROGRAM. THREE-SPIN REDOR CURVES FOR THE C -F
REMARK 3 EXPERIMENT WERE SIMULATED USING THE SIMPSON PROGRAM. THE INPUT
REMARK 3 DISTANCES AND ANGLES IN THE THREE-SPIN SIMULATION WERE
REMARK 3 OBTAINED FROM MODEL BUILDING. THE SIMULATIONS ASSUMED DELTA-
REMARK 3 FUNCTION PULSES FOR ALL PI PULSES. MODELS THAT WERE
REMARK 3 POTENTIALLY CONSISTENT WITH ALL THE EXPERIMENTALLY MEASURED
REMARK 3 DISTANCES WERE CREATED USING MODELLER. IN ADDITION TO THE
REMARK 3 REDOR-BASED RESTRAINTS, THE INPUT FILE INCLUDED A RESTRAINT TO
REMARK 3 PRESERVE THE INTRAMOLECULAR HYDROGEN BOND LADDER OF EACH
REMARK 3 MONOMER, AND A RESTRAINT TO MAINTAIN MONOMER SYMMETRY.
REMARK 4
REMARK 4 1ZY6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JUN-05.
REMARK 100 THE RCSB ID CODE IS RCSB033257.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 233
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1:1 MOLAR MIXTURE OF [13C-
REMARK 210 CYS15] PG-1 AND [15N-CYS15] PG
REMARK 210 -1; [4-19F-PHE12, 13C-VAL16]
REMARK 210 PG-1
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : ROTATIONAL-ECHO DOUBLE
REMARK 210 RESONANCE (REDOR) NMR
REMARK 210 TECHNIQUE, WHICH MEASURES
REMARK 210 DISTANCES BETWEEN
REMARK 210 HETERONUCLEAR SPINS
REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ
REMARK 210 SPECTROMETER MODEL : DSX 400
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SIMPSON
REMARK 210 METHOD USED : DISTANCE GEOMETRY; SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: SOLID STATE NMR WAS PERFORMED AT 400.49 MHZ FOR 1H,
REMARK 210 376.8 MHZ FOR 19F, 100.72 MHZ FOR 13C, AND 40.58 MHZ FOR 15N.
REMARK 210 THE 15N{13C} AND 13C{1H} REDOR EXPERIMENTS WERE CARRIED OUT ON
REMARK 210 A 1H/13C/15N TRIPLE RESONANCE MAS PROBE. SPINNING SPEEDS WERE
REMARK 210 REGULATED TO 3 HZ USING A PNEUMATIC CONTROL UNIT. 13C AND 15N
REMARK 210 CHEMICAL SHIFTS WERE REFERENCED EXTERNALLY TO THE 13C SIGNAL
REMARK 210 OF ALPHA-GLY AT 176.4 PPM ON THE TMS SCALE AND THE 15N SIGNAL
REMARK 210 OF N-ACETYL-VALINE AT 122 PPM, RESPECTIVELY. THE 13C{19F}
REMARK 210 REDOR EXPERIMENTS, WHERE THE NUCLEUS IN THE BRACKET IS THE
REMARK 210 UNOBSERVED DEPHASING SPIN, WAS CONDUCTED ON A 4-MM MAGIC-ANGLE
REMARK 210 SPINNING (MAS) PROBE EQUIPPED WITH A BRUKER HFX UNIT, WHICH
REMARK 210 ALLOWS SIMULTANEOUS TUNING OF 1H AND 19F ON THE 1H CHANNEL.
REMARK 217
REMARK 217 SOLID STATE NMR STUDY
REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID
REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 217 THESE RECORDS ARE MEANINGLESS.
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ARG A 10 -111.64 64.69
REMARK 500 ARG B 10 -133.73 61.62
REMARK 500 PHE B 12 110.63 -160.59
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 19
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 19
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1PG1 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF PROTEGRIN-1, A BROAD-SPECTRUM
REMARK 900 ANTIMICROBIAL PEPTIDE FROM PORCINE LEUKOCYTES.
DBREF 1ZY6 A 1 18 UNP P32194 PG1_PIG 131 148
DBREF 1ZY6 B 1 18 UNP P32194 PG1_PIG 131 148
SEQADV 1ZY6 NH2 A 19 UNP P32194 AMIDATION
SEQADV 1ZY6 NH2 B 19 UNP P32194 AMIDATION
SEQRES 1 A 19 ARG GLY GLY ARG LEU CYS TYR CYS ARG ARG ARG PHE CYS
SEQRES 2 A 19 VAL CYS VAL GLY ARG NH2
SEQRES 1 B 19 ARG GLY GLY ARG LEU CYS TYR CYS ARG ARG ARG PHE CYS
SEQRES 2 B 19 VAL CYS VAL GLY ARG NH2
HET NH2 A 19 3
HET NH2 B 19 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 2(H2 N)
SHEET 1 A 4 LEU A 5 ARG A 9 0
SHEET 2 A 4 PHE A 12 VAL A 16 -1 O PHE A 12 N ARG A 9
SHEET 3 A 4 PHE B 12 VAL B 16 1 O CYS B 15 N CYS A 15
SHEET 4 A 4 LEU B 5 CYS B 8 -1 N TYR B 7 O VAL B 14
SSBOND *** CYS A 6 CYS A 15 1555 1555 2.05
SSBOND *** CYS A 8 CYS A 13 1555 1555 2.04
SSBOND *** CYS B 6 CYS B 15 1555 1555 2.04
SSBOND *** CYS B 8 CYS B 13 1555 1555 2.04
LINK C ARG A 18 N NH2 A 19 1555 1555 1.32
LINK C ARG B 18 N NH2 B 19 1555 1555 1.32
SITE *** AC1 2 GLY A 2 ARG A 18
SITE *** AC2 2 GLY B 2 ARG B 18
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
USER MOD -----------------------------------------------------------------
USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q
USER MOD "o" means original, "f" means flipped, "180deg" is methyl default
USER MOD "!" flags a clash with an overlap of 0.40A or greater
USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip
USER MOD Single : A 1 ARG N :NH3+ -172:sc= 1.23 (180deg=1.16)
USER MOD Single : A 7 TYR OH : rot 180:sc= 0
USER MOD Single : B 1 ARG N :NH3+ 169:sc= 1.25 (180deg=1.2)
USER MOD Single : B 7 TYR OH : rot 180:sc= 0
USER MOD -----------------------------------------------------------------
ATOM 1 N ARG A 1 -13.110 -10.210 1.920 1.00 0.00 N
ATOM 2 CA ARG A 1 -13.820 -11.500 1.790 1.00 0.00 C
ATOM 3 C ARG A 1 -14.420 -11.520 0.370 1.00 0.00 C
ATOM 4 O ARG A 1 -13.740 -11.010 -0.520 1.00 0.00 O
ATOM 5 CB ARG A 1 -14.840 -11.660 2.930 1.00 0.00 C
ATOM 6 CG ARG A 1 -15.240 -13.140 3.130 1.00 0.00 C
ATOM 7 CD ARG A 1 -16.330 -13.360 4.180 1.00 0.00 C
ATOM 8 NE ARG A 1 -16.750 -14.770 4.160 1.00 0.00 N
ATOM 9 CZ ARG A 1 -17.770 -15.330 4.840 1.00 0.00 C
ATOM 10 NH1 ARG A 1 -18.520 -14.630 5.700 1.00 0.00 N
ATOM 11 NH2 ARG A 1 -18.110 -16.600 4.590 1.00 0.00 N
ATOM 0 H1 ARG A 1 -12.571 -10.198 2.810 1.00 0.00 H new
ATOM 0 H2 ARG A 1 -12.458 -10.090 1.119 1.00 0.00 H new
ATOM 0 H3 ARG A 1 -13.801 -9.432 1.923 1.00 0.00 H new
ATOM 0 HA ARG A 1 -13.165 -12.365 1.895 1.00 0.00 H new
ATOM 0 HB2 ARG A 1 -14.417 -11.268 3.855 1.00 0.00 H new
ATOM 0 HB3 ARG A 1 -15.729 -11.069 2.710 1.00 0.00 H new
ATOM 0 HG2 ARG A 1 -15.583 -13.544 2.177 1.00 0.00 H new
ATOM 0 HG3 ARG A 1 -14.355 -13.708 3.417 1.00 0.00 H new
ATOM 0 HD2 ARG A 1 -15.957 -13.094 5.169 1.00 0.00 H new
ATOM 0 HD3 ARG A 1 -17.183 -12.712 3.976 1.00 0.00 H new
ATOM 0 HE ARG A 1 -16.207 -15.395 3.564 1.00 0.00 H new
ATOM 0 HH11 ARG A 1 -18.327 -13.641 5.857 1.00 0.00 H new
ATOM 0 HH12 ARG A 1 -19.285 -15.086 6.198 1.00 0.00 H new
ATOM 0 HH21 ARG A 1 -17.598 -17.136 3.889 1.00 0.00 H new
ATOM 0 HH22 ARG A 1 -18.881 -17.032 5.100 1.00 0.00 H new
ATOM 27 N GLY A 2 -15.610 -12.100 0.150 1.00 0.00 N
ATOM 28 CA GLY A 2 -16.280 -12.130 -1.170 1.00 0.00 C
ATOM 29 C GLY A 2 -17.350 -11.040 -1.230 1.00 0.00 C
ATOM 30 O GLY A 2 -17.890 -10.660 -0.190 1.00 0.00 O
ATOM 0 H GLY A 2 -16.142 -12.566 0.885 1.00 0.00 H new
ATOM 0 HA2 GLY A 2 -15.548 -11.979 -1.963 1.00 0.00 H new
ATOM 0 HA3 GLY A 2 -16.733 -13.107 -1.336 1.00 0.00 H new
ATOM 34 N GLY A 3 -17.530 -10.510 -2.440 1.00 0.00 N
ATOM 35 CA GLY A 3 -18.410 -9.350 -2.710 1.00 0.00 C
ATOM 36 C GLY A 3 -17.570 -8.100 -3.040 1.00 0.00 C
ATOM 37 O GLY A 3 -16.350 -8.100 -2.870 1.00 0.00 O
ATOM 0 H GLY A 3 -17.069 -10.870 -3.275 1.00 0.00 H new
ATOM 0 HA2 GLY A 3 -19.076 -9.578 -3.542 1.00 0.00 H new
ATOM 0 HA3 GLY A 3 -19.039 -9.154 -1.842 1.00 0.00 H new
ATOM 41 N ARG A 4 -18.240 -7.090 -3.610 1.00 0.00 N
ATOM 42 CA ARG A 4 -17.630 -5.780 -3.930 1.00 0.00 C
ATOM 43 C ARG A 4 -18.690 -4.680 -4.070 1.00 0.00 C
ATOM 44 O ARG A 4 -19.730 -4.900 -4.680 1.00 0.00 O
ATOM 45 CB ARG A 4 -16.770 -5.840 -5.220 1.00 0.00 C
ATOM 46 CG ARG A 4 -17.560 -6.120 -6.510 1.00 0.00 C
ATOM 47 CD ARG A 4 -16.690 -5.990 -7.760 1.00 0.00 C
ATOM 48 NE ARG A 4 -17.580 -5.940 -8.940 1.00 0.00 N
ATOM 49 CZ ARG A 4 -17.200 -5.940 -10.240 1.00 0.00 C
ATOM 50 NH1 ARG A 4 -15.920 -6.020 -10.600 1.00 0.00 N
ATOM 51 NH2 ARG A 4 -18.130 -5.800 -11.190 1.00 0.00 N
ATOM 0 H ARG A 4 -19.225 -7.153 -3.866 1.00 0.00 H new
ATOM 0 HA ARG A 4 -16.978 -5.535 -3.091 1.00 0.00 H new
ATOM 0 HB2 ARG A 4 -16.242 -4.893 -5.332 1.00 0.00 H new
ATOM 0 HB3 ARG A 4 -16.013 -6.615 -5.099 1.00 0.00 H new
ATOM 0 HG2 ARG A 4 -17.981 -7.124 -6.465 1.00 0.00 H new
ATOM 0 HG3 ARG A 4 -18.398 -5.426 -6.579 1.00 0.00 H new
ATOM 0 HD2 ARG A 4 -16.080 -5.089 -7.706 1.00 0.00 H new
ATOM 0 HD3 ARG A 4 -16.005 -6.835 -7.836 1.00 0.00 H new
ATOM 0 HE ARG A 4 -18.583 -5.902 -8.756 1.00 0.00 H new
ATOM 0 HH11 ARG A 4 -15.193 -6.084 -9.888 1.00 0.00 H new
ATOM 0 HH12 ARG A 4 -15.667 -6.018 -11.588 1.00 0.00 H new
ATOM 0 HH21 ARG A 4 -19.111 -5.695 -10.932 1.00 0.00 H new
ATOM 0 HH22 ARG A 4 -17.858 -5.798 -12.173 1.00 0.00 H new
ATOM 65 N LEU A 5 -18.380 -3.520 -3.490 1.00 0.00 N
ATOM 66 CA LEU A 5 -19.170 -2.280 -3.680 1.00 0.00 C
ATOM 67 C LEU A 5 -18.360 -1.050 -3.260 1.00 0.00 C
ATOM 68 O LEU A 5 -17.450 -1.140 -2.440 1.00 0.00 O
ATOM 69 CB LEU A 5 -20.490 -2.360 -2.880 1.00 0.00 C
ATOM 70 CG LEU A 5 -21.540 -1.310 -3.270 1.00 0.00 C
ATOM 71 CD1 LEU A 5 -21.980 -1.430 -4.730 1.00 0.00 C
ATOM 72 CD2 LEU A 5 -22.760 -1.450 -2.360 1.00 0.00 C
ATOM 0 H LEU A 5 -17.576 -3.402 -2.873 1.00 0.00 H new
ATOM 0 HA LEU A 5 -19.409 -2.182 -4.739 1.00 0.00 H new
ATOM 0 HB2 LEU A 5 -20.921 -3.352 -3.014 1.00 0.00 H new
ATOM 0 HB3 LEU A 5 -20.264 -2.251 -1.819 1.00 0.00 H new
ATOM 0 HG LEU A 5 -21.079 -0.330 -3.149 1.00 0.00 H new
ATOM 0 HD11 LEU A 5 -22.723 -0.663 -4.950 1.00 0.00 H new
ATOM 0 HD12 LEU A 5 -21.117 -1.297 -5.382 1.00 0.00 H new
ATOM 0 HD13 LEU A 5 -22.414 -2.415 -4.899 1.00 0.00 H new
ATOM 0 HD21 LEU A 5 -23.507 -0.705 -2.635 1.00 0.00 H new
ATOM 0 HD22 LEU A 5 -23.184 -2.448 -2.471 1.00 0.00 H new
ATOM 0 HD23 LEU A 5 -22.460 -1.297 -1.323 1.00 0.00 H new
ATOM 84 N CYS A 6 -18.610 0.040 -3.990 1.00 0.00 N
ATOM 85 CA CYS A 6 -17.970 1.350 -3.720 1.00 0.00 C
ATOM 86 C CYS A 6 -19.010 2.350 -3.200 1.00 0.00 C
ATOM 87 O CYS A 6 -20.120 2.450 -3.720 1.00 0.00 O
ATOM 88 CB CYS A 6 -17.350 1.950 -4.990 1.00 0.00 C
ATOM 89 SG CYS A 6 -16.230 0.930 -6.030 1.00 0.00 S
ATOM 0 H CYS A 6 -19.255 0.050 -4.780 1.00 0.00 H new
ATOM 0 HA CYS A 6 -17.190 1.174 -2.979 1.00 0.00 H new
ATOM 0 HB2 CYS A 6 -18.170 2.283 -5.626 1.00 0.00 H new
ATOM 0 HB3 CYS A 6 -16.796 2.840 -4.692 1.00 0.00 H new
ATOM 94 N TYR A 7 -18.610 3.070 -2.160 1.00 0.00 N
ATOM 95 CA TYR A 7 -19.410 4.160 -1.560 1.00 0.00 C
ATOM 96 C TYR A 7 -18.630 5.490 -1.510 1.00 0.00 C
ATOM 97 O TYR A 7 -17.440 5.500 -1.210 1.00 0.00 O
ATOM 98 CB TYR A 7 -19.850 3.800 -0.140 1.00 0.00 C
ATOM 99 CG TYR A 7 -20.930 2.710 -0.100 1.00 0.00 C
ATOM 100 CD1 TYR A 7 -22.260 3.060 -0.360 1.00 0.00 C
ATOM 101 CD2 TYR A 7 -20.640 1.440 0.390 1.00 0.00 C
ATOM 102 CE1 TYR A 7 -23.280 2.140 -0.130 1.00 0.00 C
ATOM 103 CE2 TYR A 7 -21.660 0.530 0.620 1.00 0.00 C
ATOM 104 CZ TYR A 7 -22.980 0.880 0.360 1.00 0.00 C
ATOM 105 OH TYR A 7 -23.990 0.000 0.590 1.00 0.00 O
ATOM 0 H TYR A 7 -17.714 2.922 -1.696 1.00 0.00 H new
ATOM 0 HA TYR A 7 -20.284 4.287 -2.199 1.00 0.00 H new
ATOM 0 HB2 TYR A 7 -18.983 3.464 0.428 1.00 0.00 H new
ATOM 0 HB3 TYR A 7 -20.228 4.695 0.354 1.00 0.00 H new
ATOM 0 HD1 TYR A 7 -22.495 4.044 -0.739 1.00 0.00 H new
ATOM 0 HD2 TYR A 7 -19.616 1.162 0.592 1.00 0.00 H new
ATOM 0 HE1 TYR A 7 -24.306 2.409 -0.334 1.00 0.00 H new
ATOM 0 HE2 TYR A 7 -21.429 -0.453 1.002 1.00 0.00 H new
ATOM 0 HH TYR A 7 -23.620 -0.841 0.931 1.00 0.00 H new
ATOM 115 N CYS A 8 -19.340 6.580 -1.790 1.00 0.00 N
ATOM 116 CA CYS A 8 -18.770 7.950 -1.720 1.00 0.00 C
ATOM 117 C CYS A 8 -19.130 8.710 -0.440 1.00 0.00 C
ATOM 118 O CYS A 8 -20.290 9.030 -0.170 1.00 0.00 O
ATOM 119 CB CYS A 8 -19.170 8.780 -2.930 1.00 0.00 C
ATOM 120 SG CYS A 8 -17.970 8.860 -4.310 1.00 0.00 S
ATOM 0 H CYS A 8 -20.320 6.554 -2.071 1.00 0.00 H new
ATOM 0 HA CYS A 8 -17.690 7.803 -1.711 1.00 0.00 H new
ATOM 0 HB2 CYS A 8 -20.108 8.384 -3.318 1.00 0.00 H new
ATOM 0 HB3 CYS A 8 -19.369 9.797 -2.593 1.00 0.00 H new
ATOM 125 N ARG A 9 -18.100 8.930 0.370 1.00 0.00 N
ATOM 126 CA ARG A 9 -18.160 9.810 1.560 1.00 0.00 C
ATOM 127 C ARG A 9 -17.640 11.200 1.130 1.00 0.00 C
ATOM 128 O ARG A 9 -16.450 11.410 0.930 1.00 0.00 O
ATOM 129 CB ARG A 9 -17.310 9.190 2.680 1.00 0.00 C
ATOM 130 CG ARG A 9 -17.440 9.930 4.020 1.00 0.00 C
ATOM 131 CD ARG A 9 -16.560 9.290 5.100 1.00 0.00 C
ATOM 132 NE ARG A 9 -16.680 10.030 6.360 1.00 0.00 N
ATOM 133 CZ ARG A 9 -16.030 9.790 7.520 1.00 0.00 C
ATOM 134 NH1 ARG A 9 -15.140 8.790 7.630 1.00 0.00 N
ATOM 135 NH2 ARG A 9 -16.280 10.540 8.590 1.00 0.00 N
ATOM 0 H ARG A 9 -17.184 8.504 0.228 1.00 0.00 H new
ATOM 0 HA ARG A 9 -19.174 9.917 1.945 1.00 0.00 H new
ATOM 0 HB2 ARG A 9 -17.605 8.150 2.817 1.00 0.00 H new
ATOM 0 HB3 ARG A 9 -16.264 9.187 2.374 1.00 0.00 H new
ATOM 0 HG2 ARG A 9 -17.157 10.974 3.890 1.00 0.00 H new
ATOM 0 HG3 ARG A 9 -18.481 9.920 4.343 1.00 0.00 H new
ATOM 0 HD2 ARG A 9 -16.855 8.252 5.251 1.00 0.00 H new
ATOM 0 HD3 ARG A 9 -15.520 9.281 4.773 1.00 0.00 H new
ATOM 0 HE ARG A 9 -17.329 10.817 6.361 1.00 0.00 H new
ATOM 0 HH11 ARG A 9 -14.942 8.192 6.827 1.00 0.00 H new
ATOM 0 HH12 ARG A 9 -14.662 8.628 8.516 1.00 0.00 H new
ATOM 0 HH21 ARG A 9 -16.962 11.296 8.535 1.00 0.00 H new
ATOM 0 HH22 ARG A 9 -15.789 10.359 9.466 1.00 0.00 H new
ATOM 149 N ARG A 10 -18.600 12.090 0.870 1.00 0.00 N
ATOM 150 CA ARG A 10 -18.380 13.450 0.320 1.00 0.00 C
ATOM 151 C ARG A 10 -17.800 13.350 -1.110 1.00 0.00 C
ATOM 152 O ARG A 10 -18.480 12.810 -1.980 1.00 0.00 O
ATOM 153 CB ARG A 10 -17.560 14.310 1.310 1.00 0.00 C
ATOM 154 CG ARG A 10 -17.440 15.800 0.930 1.00 0.00 C
ATOM 155 CD ARG A 10 -16.550 16.540 1.940 1.00 0.00 C
ATOM 156 NE ARG A 10 -16.360 17.940 1.510 1.00 0.00 N
ATOM 157 CZ ARG A 10 -15.670 18.890 2.170 1.00 0.00 C
ATOM 158 NH1 ARG A 10 -15.090 18.660 3.350 1.00 0.00 N
ATOM 159 NH2 ARG A 10 -15.530 20.110 1.620 1.00 0.00 N
ATOM 0 H ARG A 10 -19.586 11.888 1.038 1.00 0.00 H new
ATOM 0 HA ARG A 10 -19.326 13.981 0.212 1.00 0.00 H new
ATOM 0 HB2 ARG A 10 -18.017 14.237 2.297 1.00 0.00 H new
ATOM 0 HB3 ARG A 10 -16.558 13.889 1.391 1.00 0.00 H new
ATOM 0 HG2 ARG A 10 -17.020 15.894 -0.072 1.00 0.00 H new
ATOM 0 HG3 ARG A 10 -18.430 16.256 0.905 1.00 0.00 H new
ATOM 0 HD2 ARG A 10 -17.007 16.513 2.929 1.00 0.00 H new
ATOM 0 HD3 ARG A 10 -15.584 16.041 2.021 1.00 0.00 H new
ATOM 0 HE ARG A 10 -16.793 18.214 0.628 1.00 0.00 H new
ATOM 0 HH11 ARG A 10 -15.161 17.739 3.782 1.00 0.00 H new
ATOM 0 HH12 ARG A 10 -14.576 19.405 3.819 1.00 0.00 H new
ATOM 0 HH21 ARG A 10 -15.945 20.310 0.710 1.00 0.00 H new
ATOM 0 HH22 ARG A 10 -15.009 20.835 2.113 1.00 0.00 H new
ATOM 173 N ARG A 11 -16.540 13.740 -1.330 1.00 0.00 N
ATOM 174 CA ARG A 11 -15.910 13.690 -2.670 1.00 0.00 C
ATOM 175 C ARG A 11 -14.770 12.640 -2.760 1.00 0.00 C
ATOM 176 O ARG A 11 -13.760 12.870 -3.420 1.00 0.00 O
ATOM 177 CB ARG A 11 -15.430 15.100 -3.080 1.00 0.00 C
ATOM 178 CG ARG A 11 -16.570 16.050 -3.460 1.00 0.00 C
ATOM 179 CD ARG A 11 -16.060 17.420 -3.920 1.00 0.00 C
ATOM 180 NE ARG A 11 -17.190 18.300 -4.280 1.00 0.00 N
ATOM 181 CZ ARG A 11 -17.140 19.590 -4.650 1.00 0.00 C
ATOM 182 NH1 ARG A 11 -15.980 20.250 -4.800 1.00 0.00 N
ATOM 183 NH2 ARG A 11 -18.270 20.270 -4.840 1.00 0.00 N
ATOM 0 H ARG A 11 -15.926 14.097 -0.598 1.00 0.00 H new
ATOM 0 HA ARG A 11 -16.668 13.360 -3.380 1.00 0.00 H new
ATOM 0 HB2 ARG A 11 -14.864 15.536 -2.256 1.00 0.00 H new
ATOM 0 HB3 ARG A 11 -14.746 15.011 -3.924 1.00 0.00 H new
ATOM 0 HG2 ARG A 11 -17.164 15.600 -4.256 1.00 0.00 H new
ATOM 0 HG3 ARG A 11 -17.231 16.180 -2.603 1.00 0.00 H new
ATOM 0 HD2 ARG A 11 -15.472 17.881 -3.126 1.00 0.00 H new
ATOM 0 HD3 ARG A 11 -15.399 17.299 -4.778 1.00 0.00 H new
ATOM 0 HE ARG A 11 -18.118 17.878 -4.243 1.00 0.00 H new
ATOM 0 HH11 ARG A 11 -15.095 19.771 -4.631 1.00 0.00 H new
ATOM 0 HH12 ARG A 11 -15.984 21.230 -5.083 1.00 0.00 H new
ATOM 0 HH21 ARG A 11 -19.171 19.811 -4.704 1.00 0.00 H new
ATOM 0 HH22 ARG A 11 -18.234 21.250 -5.121 1.00 0.00 H new
ATOM 197 N PHE A 12 -14.920 11.560 -1.980 1.00 0.00 N
ATOM 198 CA PHE A 12 -14.030 10.380 -2.050 1.00 0.00 C
ATOM 199 C PHE A 12 -14.840 9.080 -1.980 1.00 0.00 C
ATOM 200 O PHE A 12 -15.630 8.870 -1.060 1.00 0.00 O
ATOM 201 CB PHE A 12 -12.910 10.480 -0.980 1.00 0.00 C
ATOM 202 CG PHE A 12 -12.910 9.440 0.140 1.00 0.00 C
ATOM 203 CD1 PHE A 12 -13.680 9.650 1.280 1.00 0.00 C
ATOM 204 CD2 PHE A 12 -12.150 8.280 0.030 1.00 0.00 C
ATOM 205 CE1 PHE A 12 -13.700 8.710 2.290 1.00 0.00 C
ATOM 206 CE2 PHE A 12 -12.170 7.330 1.050 1.00 0.00 C
ATOM 207 CZ PHE A 12 -12.950 7.550 2.180 1.00 0.00 C
ATOM 0 H PHE A 12 -15.659 11.475 -1.282 1.00 0.00 H new
ATOM 0 HA PHE A 12 -13.526 10.363 -3.016 1.00 0.00 H new
ATOM 0 HB2 PHE A 12 -11.949 10.423 -1.492 1.00 0.00 H new
ATOM 0 HB3 PHE A 12 -12.969 11.467 -0.522 1.00 0.00 H new
ATOM 0 HD1 PHE A 12 -14.265 10.553 1.375 1.00 0.00 H new
ATOM 0 HD2 PHE A 12 -11.543 8.115 -0.848 1.00 0.00 H new
ATOM 0 HE1 PHE A 12 -14.303 8.879 3.170 1.00 0.00 H new
ATOM 0 HE2 PHE A 12 -11.583 6.428 0.963 1.00 0.00 H new
ATOM 0 HZ PHE A 12 -12.971 6.816 2.972 1.00 0.00 H new
ATOM 217 N CYS A 13 -14.770 8.330 -3.070 1.00 0.00 N
ATOM 218 CA CYS A 13 -15.330 6.960 -3.130 1.00 0.00 C
ATOM 219 C CYS A 13 -14.310 5.930 -2.650 1.00 0.00 C
ATOM 220 O CYS A 13 -13.100 6.100 -2.780 1.00 0.00 O
ATOM 221 CB CYS A 13 -15.820 6.620 -4.540 1.00 0.00 C
ATOM 222 SG CYS A 13 -17.590 6.930 -4.860 1.00 0.00 S
ATOM 0 H CYS A 13 -14.331 8.637 -3.938 1.00 0.00 H new
ATOM 0 HA CYS A 13 -16.189 6.927 -2.460 1.00 0.00 H new
ATOM 0 HB2 CYS A 13 -15.234 7.195 -5.257 1.00 0.00 H new
ATOM 0 HB3 CYS A 13 -15.614 5.567 -4.732 1.00 0.00 H new
ATOM 227 N VAL A 14 -14.840 4.920 -1.960 1.00 0.00 N
ATOM 228 CA VAL A 14 -14.060 3.820 -1.380 1.00 0.00 C
ATOM 229 C VAL A 14 -14.640 2.450 -1.770 1.00 0.00 C
ATOM 230 O VAL A 14 -15.850 2.240 -1.670 1.00 0.00 O
ATOM 231 CB VAL A 14 -13.940 4.060 0.150 1.00 0.00 C
ATOM 232 CG1 VAL A 14 -15.280 3.990 0.910 1.00 0.00 C
ATOM 233 CG2 VAL A 14 -12.880 3.160 0.790 1.00 0.00 C
ATOM 0 H VAL A 14 -15.841 4.839 -1.784 1.00 0.00 H new
ATOM 0 HA VAL A 14 -13.050 3.804 -1.789 1.00 0.00 H new
ATOM 0 HB VAL A 14 -13.607 5.093 0.247 1.00 0.00 H new
ATOM 0 HG11 VAL A 14 -15.106 4.169 1.971 1.00 0.00 H new
ATOM 0 HG12 VAL A 14 -15.959 4.749 0.521 1.00 0.00 H new
ATOM 0 HG13 VAL A 14 -15.723 3.003 0.776 1.00 0.00 H new
ATOM 0 HG21 VAL A 14 -12.830 3.361 1.860 1.00 0.00 H new
ATOM 0 HG22 VAL A 14 -13.145 2.115 0.629 1.00 0.00 H new
ATOM 0 HG23 VAL A 14 -11.909 3.362 0.337 1.00 0.00 H new
ATOM 243 N CYS A 15 -13.760 1.560 -2.230 1.00 0.00 N
ATOM 244 CA CYS A 15 -14.170 0.220 -2.650 1.00 0.00 C
ATOM 245 C CYS A 15 -13.480 -0.880 -1.830 1.00 0.00 C
ATOM 246 O CYS A 15 -12.370 -0.730 -1.350 1.00 0.00 O
ATOM 247 CB CYS A 15 -13.960 0.020 -4.150 1.00 0.00 C
ATOM 248 SG CYS A 15 -15.490 -0.630 -4.930 1.00 0.00 S
ATOM 0 H CYS A 15 -12.761 1.742 -2.321 1.00 0.00 H new
ATOM 0 HA CYS A 15 -15.238 0.135 -2.452 1.00 0.00 H new
ATOM 0 HB2 CYS A 15 -13.682 0.966 -4.614 1.00 0.00 H new
ATOM 0 HB3 CYS A 15 -13.136 -0.673 -4.319 1.00 0.00 H new
ATOM 253 N VAL A 16 -14.380 -1.750 -1.390 1.00 0.00 N
ATOM 254 CA VAL A 16 -14.060 -2.870 -0.480 1.00 0.00 C
ATOM 255 C VAL A 16 -14.670 -4.180 -1.000 1.00 0.00 C
ATOM 256 O VAL A 16 -15.750 -4.200 -1.590 1.00 0.00 O
ATOM 257 CB VAL A 16 -14.520 -2.470 0.940 1.00 0.00 C
ATOM 258 CG1 VAL A 16 -16.050 -2.410 1.130 1.00 0.00 C
ATOM 259 CG2 VAL A 16 -13.850 -3.310 2.030 1.00 0.00 C
ATOM 0 H VAL A 16 -15.365 -1.708 -1.651 1.00 0.00 H new
ATOM 0 HA VAL A 16 -12.988 -3.062 -0.438 1.00 0.00 H new
ATOM 0 HB VAL A 16 -14.177 -1.441 1.052 1.00 0.00 H new
ATOM 0 HG11 VAL A 16 -16.278 -2.121 2.156 1.00 0.00 H new
ATOM 0 HG12 VAL A 16 -16.473 -1.676 0.444 1.00 0.00 H new
ATOM 0 HG13 VAL A 16 -16.481 -3.390 0.924 1.00 0.00 H new
ATOM 0 HG21 VAL A 16 -14.208 -2.989 3.008 1.00 0.00 H new
ATOM 0 HG22 VAL A 16 -14.095 -4.362 1.881 1.00 0.00 H new
ATOM 0 HG23 VAL A 16 -12.769 -3.179 1.978 1.00 0.00 H new
ATOM 269 N GLY A 17 -14.040 -5.270 -0.550 1.00 0.00 N
ATOM 270 CA GLY A 17 -14.610 -6.630 -0.620 1.00 0.00 C
ATOM 271 C GLY A 17 -15.170 -7.120 0.730 1.00 0.00 C
ATOM 272 O GLY A 17 -14.490 -7.850 1.450 1.00 0.00 O
ATOM 0 H GLY A 17 -13.114 -5.239 -0.123 1.00 0.00 H new
ATOM 0 HA2 GLY A 17 -15.406 -6.646 -1.364 1.00 0.00 H new
ATOM 0 HA3 GLY A 17 -13.841 -7.323 -0.961 1.00 0.00 H new
ATOM 276 N ARG A 18 -16.440 -6.810 1.000 1.00 0.00 N
ATOM 277 CA ARG A 18 -17.120 -7.200 2.260 1.00 0.00 C
ATOM 278 C ARG A 18 -18.630 -7.440 2.060 1.00 0.00 C
ATOM 279 O ARG A 18 -19.490 -6.650 2.430 1.00 0.00 O
ATOM 280 CB ARG A 18 -16.850 -6.120 3.320 1.00 0.00 C
ATOM 281 CG ARG A 18 -17.140 -6.570 4.760 1.00 0.00 C
ATOM 282 CD ARG A 18 -17.020 -5.390 5.740 1.00 0.00 C
ATOM 283 NE ARG A 18 -17.040 -5.840 7.140 1.00 0.00 N
ATOM 284 CZ ARG A 18 -18.120 -5.980 7.940 1.00 0.00 C
ATOM 285 NH1 ARG A 18 -19.360 -5.690 7.520 1.00 0.00 N
ATOM 286 NH2 ARG A 18 -17.960 -6.430 9.190 1.00 0.00 N
ATOM 0 H ARG A 18 -17.034 -6.283 0.360 1.00 0.00 H new
ATOM 0 HA ARG A 18 -16.714 -8.153 2.600 1.00 0.00 H new
ATOM 0 HB2 ARG A 18 -15.807 -5.810 3.250 1.00 0.00 H new
ATOM 0 HB3 ARG A 18 -17.459 -5.244 3.095 1.00 0.00 H new
ATOM 0 HG2 ARG A 18 -18.142 -6.995 4.817 1.00 0.00 H new
ATOM 0 HG3 ARG A 18 -16.443 -7.358 5.046 1.00 0.00 H new
ATOM 0 HD2 ARG A 18 -16.094 -4.848 5.545 1.00 0.00 H new
ATOM 0 HD3 ARG A 18 -17.840 -4.692 5.571 1.00 0.00 H new
ATOM 0 HE ARG A 18 -16.137 -6.073 7.554 1.00 0.00 H new
ATOM 0 HH11 ARG A 18 -19.510 -5.352 6.569 1.00 0.00 H new
ATOM 0 HH12 ARG A 18 -20.153 -5.808 8.151 1.00 0.00 H new
ATOM 0 HH21 ARG A 18 -17.028 -6.664 9.532 1.00 0.00 H new
ATOM 0 HH22 ARG A 18 -18.770 -6.539 9.801 1.00 0.00 H new
HETATM 300 N NH2 A 19 -19.020 -8.560 1.480 1.00 0.00 N
TER 303 NH2 A 19
ATOM 304 N ARG B 1 -8.960 -13.890 -3.020 1.00 0.00 N
ATOM 305 CA ARG B 1 -8.150 -14.980 -2.450 1.00 0.00 C
ATOM 306 C ARG B 1 -7.770 -14.570 -1.010 1.00 0.00 C
ATOM 307 O ARG B 1 -8.440 -13.680 -0.480 1.00 0.00 O
ATOM 308 CB ARG B 1 -6.920 -15.240 -3.350 1.00 0.00 C
ATOM 309 CG ARG B 1 -6.340 -16.640 -3.150 1.00 0.00 C
ATOM 310 CD ARG B 1 -5.030 -16.900 -3.910 1.00 0.00 C
ATOM 311 NE ARG B 1 -4.490 -18.220 -3.490 1.00 0.00 N
ATOM 312 CZ ARG B 1 -3.330 -18.780 -3.870 1.00 0.00 C
ATOM 313 NH1 ARG B 1 -2.500 -18.210 -4.760 1.00 0.00 N
ATOM 314 NH2 ARG B 1 -2.940 -19.920 -3.290 1.00 0.00 N
ATOM 0 H1 ARG B 1 -9.077 -14.043 -4.042 1.00 0.00 H new
ATOM 0 H2 ARG B 1 -9.894 -13.876 -2.563 1.00 0.00 H new
ATOM 0 H3 ARG B 1 -8.481 -12.981 -2.859 1.00 0.00 H new
ATOM 0 HA ARG B 1 -8.701 -15.919 -2.409 1.00 0.00 H new
ATOM 0 HB2 ARG B 1 -7.204 -15.113 -4.395 1.00 0.00 H new
ATOM 0 HB3 ARG B 1 -6.152 -14.497 -3.135 1.00 0.00 H new
ATOM 0 HG2 ARG B 1 -6.166 -16.799 -2.086 1.00 0.00 H new
ATOM 0 HG3 ARG B 1 -7.081 -17.375 -3.465 1.00 0.00 H new
ATOM 0 HD2 ARG B 1 -5.208 -16.889 -4.985 1.00 0.00 H new
ATOM 0 HD3 ARG B 1 -4.308 -16.112 -3.699 1.00 0.00 H new
ATOM 0 HE ARG B 1 -5.064 -18.760 -2.842 1.00 0.00 H new
ATOM 0 HH11 ARG B 1 -2.741 -17.312 -5.179 1.00 0.00 H new
ATOM 0 HH12 ARG B 1 -1.629 -18.676 -5.016 1.00 0.00 H new
ATOM 0 HH21 ARG B 1 -3.521 -20.351 -2.571 1.00 0.00 H new
ATOM 0 HH22 ARG B 1 -2.062 -20.359 -3.567 1.00 0.00 H new
ATOM 330 N GLY B 2 -6.790 -15.240 -0.390 1.00 0.00 N
ATOM 331 CA GLY B 2 -6.290 -14.940 0.970 1.00 0.00 C
ATOM 332 C GLY B 2 -5.410 -13.680 1.000 1.00 0.00 C
ATOM 333 O GLY B 2 -4.840 -13.310 -0.030 1.00 0.00 O
ATOM 0 H GLY B 2 -6.307 -16.026 -0.826 1.00 0.00 H new
ATOM 0 HA2 GLY B 2 -7.135 -14.807 1.645 1.00 0.00 H new
ATOM 0 HA3 GLY B 2 -5.717 -15.790 1.340 1.00 0.00 H new
ATOM 337 N GLY B 3 -5.270 -13.130 2.210 1.00 0.00 N
ATOM 338 CA GLY B 3 -4.590 -11.850 2.460 1.00 0.00 C
ATOM 339 C GLY B 3 -5.550 -10.650 2.380 1.00 0.00 C
ATOM 340 O GLY B 3 -6.740 -10.810 2.090 1.00 0.00 O
ATOM 0 H GLY B 3 -5.631 -13.566 3.058 1.00 0.00 H new
ATOM 0 HA2 GLY B 3 -4.125 -11.875 3.446 1.00 0.00 H new
ATOM 0 HA3 GLY B 3 -3.788 -11.720 1.733 1.00 0.00 H new
ATOM 344 N ARG B 4 -5.040 -9.500 2.810 1.00 0.00 N
ATOM 345 CA ARG B 4 -5.760 -8.200 2.710 1.00 0.00 C
ATOM 346 C ARG B 4 -4.780 -7.020 2.760 1.00 0.00 C
ATOM 347 O ARG B 4 -3.850 -7.020 3.570 1.00 0.00 O
ATOM 348 CB ARG B 4 -6.830 -8.030 3.800 1.00 0.00 C
ATOM 349 CG ARG B 4 -6.290 -7.920 5.240 1.00 0.00 C
ATOM 350 CD ARG B 4 -7.380 -7.520 6.240 1.00 0.00 C
ATOM 351 NE ARG B 4 -6.740 -7.120 7.510 1.00 0.00 N
ATOM 352 CZ ARG B 4 -7.350 -6.810 8.670 1.00 0.00 C
ATOM 353 NH1 ARG B 4 -8.680 -6.850 8.800 1.00 0.00 N
ATOM 354 NH2 ARG B 4 -6.620 -6.430 9.720 1.00 0.00 N
ATOM 0 H ARG B 4 -4.118 -9.425 3.240 1.00 0.00 H new
ATOM 0 HA ARG B 4 -6.268 -8.208 1.745 1.00 0.00 H new
ATOM 0 HB2 ARG B 4 -7.412 -7.136 3.578 1.00 0.00 H new
ATOM 0 HB3 ARG B 4 -7.515 -8.877 3.750 1.00 0.00 H new
ATOM 0 HG2 ARG B 4 -5.859 -8.876 5.538 1.00 0.00 H new
ATOM 0 HG3 ARG B 4 -5.486 -7.185 5.269 1.00 0.00 H new
ATOM 0 HD2 ARG B 4 -7.974 -6.697 5.842 1.00 0.00 H new
ATOM 0 HD3 ARG B 4 -8.062 -8.353 6.408 1.00 0.00 H new
ATOM 0 HE ARG B 4 -5.721 -7.073 7.508 1.00 0.00 H new
ATOM 0 HH11 ARG B 4 -9.262 -7.121 8.007 1.00 0.00 H new
ATOM 0 HH12 ARG B 4 -9.113 -6.610 9.692 1.00 0.00 H new
ATOM 0 HH21 ARG B 4 -5.604 -6.375 9.642 1.00 0.00 H new
ATOM 0 HH22 ARG B 4 -7.077 -6.194 10.601 1.00 0.00 H new
ATOM 368 N LEU B 5 -5.020 -6.050 1.880 1.00 0.00 N
ATOM 369 CA LEU B 5 -4.360 -4.730 1.940 1.00 0.00 C
ATOM 370 C LEU B 5 -5.180 -3.680 1.170 1.00 0.00 C
ATOM 371 O LEU B 5 -5.980 -4.030 0.300 1.00 0.00 O
ATOM 372 CB LEU B 5 -2.920 -4.810 1.390 1.00 0.00 C
ATOM 373 CG LEU B 5 -2.040 -3.610 1.780 1.00 0.00 C
ATOM 374 CD1 LEU B 5 -1.830 -3.520 3.300 1.00 0.00 C
ATOM 375 CD2 LEU B 5 -0.690 -3.700 1.080 1.00 0.00 C
ATOM 0 H LEU B 5 -5.674 -6.148 1.104 1.00 0.00 H new
ATOM 0 HA LEU B 5 -4.305 -4.424 2.985 1.00 0.00 H new
ATOM 0 HB2 LEU B 5 -2.452 -5.725 1.753 1.00 0.00 H new
ATOM 0 HB3 LEU B 5 -2.959 -4.882 0.303 1.00 0.00 H new
ATOM 0 HG LEU B 5 -2.561 -2.707 1.461 1.00 0.00 H new
ATOM 0 HD11 LEU B 5 -1.203 -2.659 3.530 1.00 0.00 H new
ATOM 0 HD12 LEU B 5 -2.795 -3.409 3.795 1.00 0.00 H new
ATOM 0 HD13 LEU B 5 -1.343 -4.428 3.654 1.00 0.00 H new
ATOM 0 HD21 LEU B 5 -0.076 -2.846 1.363 1.00 0.00 H new
ATOM 0 HD22 LEU B 5 -0.188 -4.622 1.375 1.00 0.00 H new
ATOM 0 HD23 LEU B 5 -0.839 -3.697 0.000 1.00 0.00 H new
ATOM 387 N CYS B 6 -5.100 -2.450 1.670 1.00 0.00 N
ATOM 388 CA CYS B 6 -5.800 -1.290 1.090 1.00 0.00 C
ATOM 389 C CYS B 6 -4.780 -0.270 0.550 1.00 0.00 C
ATOM 390 O CYS B 6 -3.740 -0.030 1.160 1.00 0.00 O
ATOM 391 CB CYS B 6 -6.680 -0.590 2.130 1.00 0.00 C
ATOM 392 SG CYS B 6 -7.810 -1.600 3.160 1.00 0.00 S
ATOM 0 H CYS B 6 -4.546 -2.221 2.495 1.00 0.00 H new
ATOM 0 HA CYS B 6 -6.430 -1.662 0.282 1.00 0.00 H new
ATOM 0 HB2 CYS B 6 -6.021 -0.042 2.804 1.00 0.00 H new
ATOM 0 HB3 CYS B 6 -7.285 0.149 1.605 1.00 0.00 H new
ATOM 397 N TYR B 7 -5.120 0.300 -0.600 1.00 0.00 N
ATOM 398 CA TYR B 7 -4.320 1.350 -1.280 1.00 0.00 C
ATOM 399 C TYR B 7 -5.190 2.530 -1.720 1.00 0.00 C
ATOM 400 O TYR B 7 -6.370 2.350 -2.030 1.00 0.00 O
ATOM 401 CB TYR B 7 -3.600 0.790 -2.510 1.00 0.00 C
ATOM 402 CG TYR B 7 -2.410 -0.130 -2.180 1.00 0.00 C
ATOM 403 CD1 TYR B 7 -1.180 0.430 -1.870 1.00 0.00 C
ATOM 404 CD2 TYR B 7 -2.510 -1.500 -2.390 1.00 0.00 C
ATOM 405 CE1 TYR B 7 -0.050 -0.380 -1.760 1.00 0.00 C
ATOM 406 CE2 TYR B 7 -1.390 -2.310 -2.300 1.00 0.00 C
ATOM 407 CZ TYR B 7 -0.160 -1.750 -1.980 1.00 0.00 C
ATOM 408 OH TYR B 7 0.950 -2.530 -1.880 1.00 0.00 O
ATOM 0 H TYR B 7 -5.970 0.052 -1.106 1.00 0.00 H new
ATOM 0 HA TYR B 7 -3.587 1.697 -0.552 1.00 0.00 H new
ATOM 0 HB2 TYR B 7 -4.317 0.235 -3.115 1.00 0.00 H new
ATOM 0 HB3 TYR B 7 -3.244 1.621 -3.119 1.00 0.00 H new
ATOM 0 HD1 TYR B 7 -1.097 1.495 -1.713 1.00 0.00 H new
ATOM 0 HD2 TYR B 7 -3.469 -1.937 -2.625 1.00 0.00 H new
ATOM 0 HE1 TYR B 7 0.906 0.054 -1.505 1.00 0.00 H new
ATOM 0 HE2 TYR B 7 -1.473 -3.372 -2.478 1.00 0.00 H new
ATOM 0 HH TYR B 7 0.711 -3.463 -2.060 1.00 0.00 H new
ATOM 418 N CYS B 8 -4.590 3.720 -1.770 1.00 0.00 N
ATOM 419 CA CYS B 8 -5.240 4.940 -2.280 1.00 0.00 C
ATOM 420 C CYS B 8 -4.650 5.430 -3.610 1.00 0.00 C
ATOM 421 O CYS B 8 -3.440 5.610 -3.760 1.00 0.00 O
ATOM 422 CB CYS B 8 -5.150 6.070 -1.250 1.00 0.00 C
ATOM 423 SG CYS B 8 -6.660 6.400 -0.260 1.00 0.00 S
ATOM 0 H CYS B 8 -3.631 3.871 -1.456 1.00 0.00 H new
ATOM 0 HA CYS B 8 -6.281 4.671 -2.459 1.00 0.00 H new
ATOM 0 HB2 CYS B 8 -4.335 5.841 -0.563 1.00 0.00 H new
ATOM 0 HB3 CYS B 8 -4.878 6.987 -1.773 1.00 0.00 H new
ATOM 428 N ARG B 9 -5.560 5.670 -4.540 1.00 0.00 N
ATOM 429 CA ARG B 9 -5.290 6.260 -5.870 1.00 0.00 C
ATOM 430 C ARG B 9 -6.020 7.620 -5.920 1.00 0.00 C
ATOM 431 O ARG B 9 -7.240 7.680 -6.080 1.00 0.00 O
ATOM 432 CB ARG B 9 -5.790 5.290 -6.950 1.00 0.00 C
ATOM 433 CG ARG B 9 -5.430 5.730 -8.380 1.00 0.00 C
ATOM 434 CD ARG B 9 -6.010 4.770 -9.420 1.00 0.00 C
ATOM 435 NE ARG B 9 -5.620 5.200 -10.780 1.00 0.00 N
ATOM 436 CZ ARG B 9 -5.960 4.610 -11.940 1.00 0.00 C
ATOM 437 NH1 ARG B 9 -6.750 3.530 -12.000 1.00 0.00 N
ATOM 438 NH2 ARG B 9 -5.470 5.100 -13.090 1.00 0.00 N
ATOM 0 H ARG B 9 -6.547 5.457 -4.398 1.00 0.00 H new
ATOM 0 HA ARG B 9 -4.227 6.422 -6.047 1.00 0.00 H new
ATOM 0 HB2 ARG B 9 -5.368 4.302 -6.764 1.00 0.00 H new
ATOM 0 HB3 ARG B 9 -6.873 5.194 -6.869 1.00 0.00 H new
ATOM 0 HG2 ARG B 9 -5.809 6.736 -8.559 1.00 0.00 H new
ATOM 0 HG3 ARG B 9 -4.346 5.774 -8.487 1.00 0.00 H new
ATOM 0 HD2 ARG B 9 -5.651 3.758 -9.233 1.00 0.00 H new
ATOM 0 HD3 ARG B 9 -7.096 4.743 -9.336 1.00 0.00 H new
ATOM 0 HE ARG B 9 -5.032 6.031 -10.845 1.00 0.00 H new
ATOM 0 HH11 ARG B 9 -7.121 3.121 -11.142 1.00 0.00 H new
ATOM 0 HH12 ARG B 9 -6.981 3.117 -12.903 1.00 0.00 H new
ATOM 0 HH21 ARG B 9 -4.849 5.909 -13.076 1.00 0.00 H new
ATOM 0 HH22 ARG B 9 -5.719 4.663 -13.978 1.00 0.00 H new
ATOM 452 N ARG B 10 -5.250 8.690 -5.690 1.00 0.00 N
ATOM 453 CA ARG B 10 -5.760 10.070 -5.500 1.00 0.00 C
ATOM 454 C ARG B 10 -6.670 10.080 -4.250 1.00 0.00 C
ATOM 455 O ARG B 10 -6.300 9.490 -3.240 1.00 0.00 O
ATOM 456 CB ARG B 10 -6.400 10.570 -6.820 1.00 0.00 C
ATOM 457 CG ARG B 10 -6.720 12.070 -6.870 1.00 0.00 C
ATOM 458 CD ARG B 10 -7.430 12.420 -8.180 1.00 0.00 C
ATOM 459 NE ARG B 10 -7.880 13.830 -8.180 1.00 0.00 N
ATOM 460 CZ ARG B 10 -8.500 14.480 -9.180 1.00 0.00 C
ATOM 461 NH1 ARG B 10 -8.760 13.880 -10.350 1.00 0.00 N
ATOM 462 NH2 ARG B 10 -8.900 15.740 -9.010 1.00 0.00 N
ATOM 0 H ARG B 10 -4.234 8.629 -5.628 1.00 0.00 H new
ATOM 0 HA ARG B 10 -4.970 10.792 -5.294 1.00 0.00 H new
ATOM 0 HB2 ARG B 10 -5.727 10.332 -7.643 1.00 0.00 H new
ATOM 0 HB3 ARG B 10 -7.321 10.013 -6.991 1.00 0.00 H new
ATOM 0 HG2 ARG B 10 -7.350 12.342 -6.023 1.00 0.00 H new
ATOM 0 HG3 ARG B 10 -5.800 12.648 -6.782 1.00 0.00 H new
ATOM 0 HD2 ARG B 10 -6.756 12.250 -9.020 1.00 0.00 H new
ATOM 0 HD3 ARG B 10 -8.287 11.761 -8.320 1.00 0.00 H new
ATOM 0 HE ARG B 10 -7.701 14.366 -7.331 1.00 0.00 H new
ATOM 0 HH11 ARG B 10 -8.486 12.909 -10.497 1.00 0.00 H new
ATOM 0 HH12 ARG B 10 -9.232 14.395 -11.093 1.00 0.00 H new
ATOM 0 HH21 ARG B 10 -8.736 16.212 -8.121 1.00 0.00 H new
ATOM 0 HH22 ARG B 10 -9.370 16.233 -9.769 1.00 0.00 H new
ATOM 476 N ARG B 11 -7.860 10.690 -4.300 1.00 0.00 N
ATOM 477 CA ARG B 11 -8.830 10.660 -3.180 1.00 0.00 C
ATOM 478 C ARG B 11 -9.880 9.550 -3.410 1.00 0.00 C
ATOM 479 O ARG B 11 -11.040 9.810 -3.730 1.00 0.00 O
ATOM 480 CB ARG B 11 -9.460 12.040 -2.970 1.00 0.00 C
ATOM 481 CG ARG B 11 -8.470 13.050 -2.360 1.00 0.00 C
ATOM 482 CD ARG B 11 -9.130 14.410 -2.120 1.00 0.00 C
ATOM 483 NE ARG B 11 -8.160 15.330 -1.500 1.00 0.00 N
ATOM 484 CZ ARG B 11 -8.350 16.630 -1.210 1.00 0.00 C
ATOM 485 NH1 ARG B 11 -9.520 17.240 -1.440 1.00 0.00 N
ATOM 486 NH2 ARG B 11 -7.340 17.350 -0.690 1.00 0.00 N
ATOM 0 H ARG B 11 -8.184 11.218 -5.110 1.00 0.00 H new
ATOM 0 HA ARG B 11 -8.305 10.416 -2.257 1.00 0.00 H new
ATOM 0 HB2 ARG B 11 -9.821 12.421 -3.925 1.00 0.00 H new
ATOM 0 HB3 ARG B 11 -10.327 11.945 -2.316 1.00 0.00 H new
ATOM 0 HG2 ARG B 11 -8.086 12.660 -1.418 1.00 0.00 H new
ATOM 0 HG3 ARG B 11 -7.616 13.172 -3.027 1.00 0.00 H new
ATOM 0 HD2 ARG B 11 -9.486 14.824 -3.063 1.00 0.00 H new
ATOM 0 HD3 ARG B 11 -10.000 14.294 -1.474 1.00 0.00 H new
ATOM 0 HE ARG B 11 -7.247 14.940 -1.266 1.00 0.00 H new
ATOM 0 HH11 ARG B 11 -10.297 16.717 -1.845 1.00 0.00 H new
ATOM 0 HH12 ARG B 11 -9.634 18.227 -1.210 1.00 0.00 H new
ATOM 0 HH21 ARG B 11 -6.436 16.910 -0.518 1.00 0.00 H new
ATOM 0 HH22 ARG B 11 -7.478 18.336 -0.468 1.00 0.00 H new
ATOM 500 N PHE B 12 -9.350 8.330 -3.440 1.00 0.00 N
ATOM 501 CA PHE B 12 -10.090 7.060 -3.570 1.00 0.00 C
ATOM 502 C PHE B 12 -9.220 5.890 -3.090 1.00 0.00 C
ATOM 503 O PHE B 12 -8.160 5.620 -3.650 1.00 0.00 O
ATOM 504 CB PHE B 12 -10.590 6.880 -5.020 1.00 0.00 C
ATOM 505 CG PHE B 12 -10.570 5.450 -5.600 1.00 0.00 C
ATOM 506 CD1 PHE B 12 -9.600 5.130 -6.540 1.00 0.00 C
ATOM 507 CD2 PHE B 12 -11.470 4.480 -5.180 1.00 0.00 C
ATOM 508 CE1 PHE B 12 -9.530 3.850 -7.070 1.00 0.00 C
ATOM 509 CE2 PHE B 12 -11.390 3.190 -5.700 1.00 0.00 C
ATOM 510 CZ PHE B 12 -10.440 2.880 -6.660 1.00 0.00 C
ATOM 0 H PHE B 12 -8.343 8.184 -3.371 1.00 0.00 H new
ATOM 0 HA PHE B 12 -10.973 7.081 -2.932 1.00 0.00 H new
ATOM 0 HB2 PHE B 12 -11.613 7.252 -5.073 1.00 0.00 H new
ATOM 0 HB3 PHE B 12 -9.986 7.516 -5.667 1.00 0.00 H new
ATOM 0 HD1 PHE B 12 -8.895 5.883 -6.861 1.00 0.00 H new
ATOM 0 HD2 PHE B 12 -12.230 4.725 -4.452 1.00 0.00 H new
ATOM 0 HE1 PHE B 12 -8.771 3.607 -7.799 1.00 0.00 H new
ATOM 0 HE2 PHE B 12 -12.072 2.428 -5.353 1.00 0.00 H new
ATOM 0 HZ PHE B 12 -10.406 1.889 -7.089 1.00 0.00 H new
ATOM 520 N CYS B 13 -9.630 5.330 -1.960 1.00 0.00 N
ATOM 521 CA CYS B 13 -9.020 4.110 -1.420 1.00 0.00 C
ATOM 522 C CYS B 13 -9.850 2.860 -1.770 1.00 0.00 C
ATOM 523 O CYS B 13 -11.070 2.880 -1.860 1.00 0.00 O
ATOM 524 CB CYS B 13 -8.840 4.210 0.100 1.00 0.00 C
ATOM 525 SG CYS B 13 -7.160 4.650 0.670 1.00 0.00 S
ATOM 0 H CYS B 13 -10.390 5.702 -1.390 1.00 0.00 H new
ATOM 0 HA CYS B 13 -8.039 4.010 -1.884 1.00 0.00 H new
ATOM 0 HB2 CYS B 13 -9.540 4.953 0.482 1.00 0.00 H new
ATOM 0 HB3 CYS B 13 -9.116 3.254 0.544 1.00 0.00 H new
ATOM 530 N VAL B 14 -9.100 1.790 -2.040 1.00 0.00 N
ATOM 531 CA VAL B 14 -9.650 0.470 -2.390 1.00 0.00 C
ATOM 532 C VAL B 14 -9.100 -0.620 -1.440 1.00 0.00 C
ATOM 533 O VAL B 14 -7.960 -0.500 -0.970 1.00 0.00 O
ATOM 534 CB VAL B 14 -9.340 0.190 -3.870 1.00 0.00 C
ATOM 535 CG1 VAL B 14 -7.850 -0.010 -4.190 1.00 0.00 C
ATOM 536 CG2 VAL B 14 -10.190 -0.970 -4.410 1.00 0.00 C
ATOM 0 H VAL B 14 -8.080 1.811 -2.023 1.00 0.00 H new
ATOM 0 HA VAL B 14 -10.732 0.458 -2.261 1.00 0.00 H new
ATOM 0 HB VAL B 14 -9.619 1.104 -4.394 1.00 0.00 H new
ATOM 0 HG11 VAL B 14 -7.729 -0.202 -5.256 1.00 0.00 H new
ATOM 0 HG12 VAL B 14 -7.296 0.888 -3.918 1.00 0.00 H new
ATOM 0 HG13 VAL B 14 -7.467 -0.859 -3.623 1.00 0.00 H new
ATOM 0 HG21 VAL B 14 -9.947 -1.142 -5.458 1.00 0.00 H new
ATOM 0 HG22 VAL B 14 -9.981 -1.873 -3.836 1.00 0.00 H new
ATOM 0 HG23 VAL B 14 -11.247 -0.720 -4.319 1.00 0.00 H new
ATOM 546 N CYS B 15 -9.930 -1.610 -1.130 1.00 0.00 N
ATOM 547 CA CYS B 15 -9.430 -2.790 -0.390 1.00 0.00 C
ATOM 548 C CYS B 15 -9.790 -4.170 -0.970 1.00 0.00 C
ATOM 549 O CYS B 15 -10.960 -4.490 -1.190 1.00 0.00 O
ATOM 550 CB CYS B 15 -9.800 -2.700 1.100 1.00 0.00 C
ATOM 551 SG CYS B 15 -8.390 -3.250 2.120 1.00 0.00 S
ATOM 0 H CYS B 15 -10.922 -1.633 -1.365 1.00 0.00 H new
ATOM 0 HA CYS B 15 -8.348 -2.736 -0.513 1.00 0.00 H new
ATOM 0 HB2 CYS B 15 -10.069 -1.675 1.356 1.00 0.00 H new
ATOM 0 HB3 CYS B 15 -10.673 -3.319 1.306 1.00 0.00 H new
ATOM 556 N VAL B 16 -8.780 -5.040 -0.970 1.00 0.00 N
ATOM 557 CA VAL B 16 -8.830 -6.380 -1.620 1.00 0.00 C
ATOM 558 C VAL B 16 -7.990 -7.500 -0.930 1.00 0.00 C
ATOM 559 O VAL B 16 -7.040 -7.230 -0.190 1.00 0.00 O
ATOM 560 CB VAL B 16 -8.480 -6.170 -3.110 1.00 0.00 C
ATOM 561 CG1 VAL B 16 -7.000 -5.890 -3.380 1.00 0.00 C
ATOM 562 CG2 VAL B 16 -9.040 -7.280 -4.010 1.00 0.00 C
ATOM 0 H VAL B 16 -7.887 -4.846 -0.517 1.00 0.00 H new
ATOM 0 HA VAL B 16 -9.838 -6.781 -1.511 1.00 0.00 H new
ATOM 0 HB VAL B 16 -8.992 -5.248 -3.385 1.00 0.00 H new
ATOM 0 HG11 VAL B 16 -6.845 -5.756 -4.450 1.00 0.00 H new
ATOM 0 HG12 VAL B 16 -6.699 -4.985 -2.853 1.00 0.00 H new
ATOM 0 HG13 VAL B 16 -6.401 -6.730 -3.029 1.00 0.00 H new
ATOM 0 HG21 VAL B 16 -8.764 -7.082 -5.046 1.00 0.00 H new
ATOM 0 HG22 VAL B 16 -8.628 -8.241 -3.702 1.00 0.00 H new
ATOM 0 HG23 VAL B 16 -10.126 -7.306 -3.922 1.00 0.00 H new
ATOM 572 N GLY B 17 -8.390 -8.730 -1.230 1.00 0.00 N
ATOM 573 CA GLY B 17 -7.680 -9.960 -0.810 1.00 0.00 C
ATOM 574 C GLY B 17 -6.970 -10.660 -1.980 1.00 0.00 C
ATOM 575 O GLY B 17 -7.580 -11.480 -2.670 1.00 0.00 O
ATOM 0 H GLY B 17 -9.228 -8.917 -1.780 1.00 0.00 H new
ATOM 0 HA2 GLY B 17 -6.947 -9.709 -0.043 1.00 0.00 H new
ATOM 0 HA3 GLY B 17 -8.392 -10.650 -0.357 1.00 0.00 H new
ATOM 579 N ARG B 18 -5.700 -10.310 -2.180 1.00 0.00 N
ATOM 580 CA ARG B 18 -4.880 -10.850 -3.280 1.00 0.00 C
ATOM 581 C ARG B 18 -3.390 -10.970 -2.880 1.00 0.00 C
ATOM 582 O ARG B 18 -2.580 -10.080 -3.080 1.00 0.00 O
ATOM 583 CB ARG B 18 -5.040 -9.960 -4.520 1.00 0.00 C
ATOM 584 CG ARG B 18 -4.530 -10.610 -5.810 1.00 0.00 C
ATOM 585 CD ARG B 18 -4.560 -9.610 -6.980 1.00 0.00 C
ATOM 586 NE ARG B 18 -4.260 -10.290 -8.260 1.00 0.00 N
ATOM 587 CZ ARG B 18 -3.050 -10.440 -8.840 1.00 0.00 C
ATOM 588 NH1 ARG B 18 -1.940 -9.940 -8.290 1.00 0.00 N
ATOM 589 NH2 ARG B 18 -2.960 -11.100 -10.000 1.00 0.00 N
ATOM 0 H ARG B 18 -5.204 -9.644 -1.587 1.00 0.00 H new
ATOM 0 HA ARG B 18 -5.231 -11.857 -3.508 1.00 0.00 H new
ATOM 0 HB2 ARG B 18 -6.093 -9.707 -4.642 1.00 0.00 H new
ATOM 0 HB3 ARG B 18 -4.504 -9.025 -4.358 1.00 0.00 H new
ATOM 0 HG2 ARG B 18 -3.512 -10.972 -5.662 1.00 0.00 H new
ATOM 0 HG3 ARG B 18 -5.144 -11.477 -6.052 1.00 0.00 H new
ATOM 0 HD2 ARG B 18 -5.541 -9.137 -7.035 1.00 0.00 H new
ATOM 0 HD3 ARG B 18 -3.833 -8.817 -6.805 1.00 0.00 H new
ATOM 0 HE ARG B 18 -5.055 -10.689 -8.759 1.00 0.00 H new
ATOM 0 HH11 ARG B 18 -1.993 -9.429 -7.409 1.00 0.00 H new
ATOM 0 HH12 ARG B 18 -1.039 -10.069 -8.751 1.00 0.00 H new
ATOM 0 HH21 ARG B 18 -3.799 -11.483 -10.435 1.00 0.00 H new
ATOM 0 HH22 ARG B 18 -2.052 -11.221 -10.449 1.00 0.00 H new
HETATM 603 N NH2 B 19 -3.010 -12.070 -2.260 1.00 0.00 N
TER 606 NH2 B 19
CONECT 89 248
CONECT 120 222
CONECT 222 120
CONECT 248 89
CONECT 278 300
CONECT 300 278 301 302
CONECT 301 300
CONECT 302 300
CONECT 392 551
CONECT 423 525
CONECT 525 423
CONECT 551 392
CONECT 581 603
CONECT 603 581 604 605
CONECT 604 603
CONECT 605 603
END