USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) HEADER GROWTH FACTOR 23-JAN-91 2TGF TITLE THE SOLUTION STRUCTURE OF HUMAN TRANSFORMING GROWTH FACTOR TITLE 2 ALPHA COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSFORMING GROWTH FACTOR-ALPHA; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS GROWTH FACTOR EXPDTA SOLUTION NMR AUTHOR T.S.HARVEY,A.J.WILKINSON,M.J.TAPPIN,R.M.COOKE,I.D.CAMPBELL REVDAT 3 24-FEB-09 2TGF 1 VERSN REVDAT 2 15-JUL-93 2TGF 1 REMARK REVDAT 1 15-APR-93 2TGF 0 JRNL AUTH T.S.HARVEY,A.J.WILKINSON,M.J.TAPPIN,R.M.COOKE, JRNL AUTH 2 I.D.CAMPBELL JRNL TITL THE SOLUTION STRUCTURE OF HUMAN TRANSFORMING JRNL TITL 2 GROWTH FACTOR ALPHA. JRNL REF EUR.J.BIOCHEM. V. 198 555 1991 JRNL REFN ISSN 0014-2956 JRNL PMID 2050136 JRNL DOI 10.1111/J.1432-1033.1991.TB16050.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2TGF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 PHE A 5 CB - CG - CD2 ANGL. DEV. = -5.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 VAL A 2 -57.93 41.84 REMARK 500 SER A 3 -66.87 -24.53 REMARK 500 HIS A 4 52.36 -115.13 REMARK 500 ASN A 6 -143.07 45.69 REMARK 500 THR A 13 -1.22 -54.14 REMARK 500 GLN A 14 3.99 -37.45 REMARK 500 HIS A 18 62.27 -107.23 REMARK 500 LEU A 24 87.93 -64.91 REMARK 500 ASP A 28 28.74 49.75 REMARK 500 SER A 36 99.00 -60.43 REMARK 500 CYS A 43 59.88 31.19 REMARK 500 ASP A 47 39.20 -75.80 REMARK 500 LEU A 48 -75.66 24.32 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 VAL A 1 VAL A 2 -149.01 REMARK 500 THR A 13 GLN A 14 145.96 REMARK 500 GLN A 14 PHE A 15 140.94 REMARK 500 LEU A 49 ALA A 50 144.99 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 TYR A 38 0.10 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 THR A 20 10.42 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3TGF RELATED DB: PDB DBREF 2TGF A 1 50 UNP P01135 TGFA_HUMAN 40 89 SEQRES 1 A 50 VAL VAL SER HIS PHE ASN ASP CYS PRO ASP SER HIS THR SEQRES 2 A 50 GLN PHE CYS PHE HIS GLY THR CYS ARG PHE LEU VAL GLN SEQRES 3 A 50 GLU ASP LYS PRO ALA CYS VAL CYS HIS SER GLY TYR VAL SEQRES 4 A 50 GLY ALA ARG CYS GLU HIS ALA ASP LEU LEU ALA HELIX 1 1 VAL A 25 ASP A 28 5 4 SHEET 1 S1 2 GLY A 19 LEU A 24 0 SHEET 2 S1 2 LYS A 29 CYS A 34 -1 SHEET 1 S2 2 TYR A 38 VAL A 39 0 SHEET 2 S2 2 HIS A 45 ASP A 47 -1 SSBOND *** CYS A 8 CYS A 21 1555 1555 2.04 SSBOND *** CYS A 16 CYS A 32 1555 1555 2.05 SSBOND *** CYS A 34 CYS A 43 1555 1555 2.04 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 Set 1.1: A 18 HIS : no HD1:sc= 0.202 K(o=0.52,f=0) USER MOD Set 1.2: A 38 TYR OH : rot 101:sc= 0.32 USER MOD Set 2.1: A 1 VAL N :NH3+ 179:sc= 0 (180deg=-0.00275) USER MOD Set 2.2: A 3 SER OG : rot 105:sc= 0.0235 USER MOD Set 2.3: A 4 HIS : no HD1:sc= 0.00111 X(o=0.025,f=0.0089) USER MOD Single : A 6 ASN : amide:sc= -0.868 K(o=-0.87,f=-4.7!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0443 USER MOD Single : A 12 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.37) USER MOD Single : A 13 THR OG1 : rot 119:sc= 0.0671 USER MOD Single : A 14 GLN : amide:sc= -1.1! X(o=-1.1!,f=-0.73) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0317 USER MOD Single : A 26 GLN : amide:sc= -1.22 K(o=-1.2,f=-6.6!) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0127) USER MOD Single : A 35 HIS : no HE2:sc= -0.315 X(o=-0.32,f=-0.35) USER MOD Single : A 36 SER OG : rot 44:sc= 0.116 USER MOD Single : A 45 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -16.390 -2.070 5.120 1.00 0.00 N ATOM 2 CA VAL A 1 -15.490 -2.930 4.350 1.00 0.00 C ATOM 3 C VAL A 1 -15.910 -2.990 2.880 1.00 0.00 C ATOM 4 O VAL A 1 -17.100 -2.940 2.570 1.00 0.00 O ATOM 5 CB VAL A 1 -15.400 -4.300 5.030 1.00 0.00 C ATOM 6 CG1 VAL A 1 -16.700 -5.110 4.990 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.230 -5.130 4.510 1.00 0.00 C ATOM 0 H1 VAL A 1 -16.093 -2.060 6.117 1.00 0.00 H new ATOM 0 H2 VAL A 1 -16.356 -1.103 4.739 1.00 0.00 H new ATOM 0 H3 VAL A 1 -17.361 -2.435 5.052 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.484 -2.511 4.339 1.00 0.00 H new ATOM 0 HB VAL A 1 -15.218 -4.069 6.080 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -16.549 -6.065 5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -17.490 -4.555 5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -16.987 -5.287 3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.210 -6.092 5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.347 -5.293 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.296 -4.599 4.696 1.00 0.00 H new ATOM 11 N VAL A 2 -14.940 -3.260 2.010 1.00 0.00 N ATOM 12 CA VAL A 2 -14.850 -2.790 0.620 1.00 0.00 C ATOM 13 C VAL A 2 -15.230 -1.330 0.350 1.00 0.00 C ATOM 14 O VAL A 2 -14.360 -0.530 0.000 1.00 0.00 O ATOM 15 CB VAL A 2 -15.420 -3.730 -0.450 1.00 0.00 C ATOM 16 CG1 VAL A 2 -14.540 -4.970 -0.590 1.00 0.00 C ATOM 17 CG2 VAL A 2 -16.890 -4.120 -0.270 1.00 0.00 C ATOM 0 H VAL A 2 -14.146 -3.847 2.266 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.766 -2.822 0.506 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.405 -3.151 -1.373 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.957 -5.628 -1.353 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.533 -4.671 -0.880 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.501 -5.498 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.192 -4.785 -1.079 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -17.017 -4.629 0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.509 -3.223 -0.288 1.00 0.00 H new ATOM 19 N SER A 3 -16.460 -0.980 0.710 1.00 0.00 N ATOM 20 CA SER A 3 -17.110 0.330 0.600 1.00 0.00 C ATOM 21 C SER A 3 -16.170 1.540 0.560 1.00 0.00 C ATOM 22 O SER A 3 -16.000 2.170 -0.470 1.00 0.00 O ATOM 23 CB SER A 3 -18.120 0.470 1.730 1.00 0.00 C ATOM 24 OG SER A 3 -17.470 0.350 3.000 1.00 0.00 O ATOM 0 H SER A 3 -17.089 -1.667 1.125 1.00 0.00 H new ATOM 0 HA SER A 3 -17.595 0.345 -0.376 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.621 1.436 1.661 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.890 -0.296 1.635 1.00 0.00 H new ATOM 0 HG SER A 3 -17.388 1.236 3.410 1.00 0.00 H new ATOM 27 N HIS A 4 -15.490 1.770 1.690 1.00 0.00 N ATOM 28 CA HIS A 4 -14.580 2.900 1.890 1.00 0.00 C ATOM 29 C HIS A 4 -13.150 2.410 2.080 1.00 0.00 C ATOM 30 O HIS A 4 -12.550 2.550 3.140 1.00 0.00 O ATOM 31 CB HIS A 4 -15.070 3.730 3.080 1.00 0.00 C ATOM 32 CG HIS A 4 -16.570 3.990 3.140 1.00 0.00 C ATOM 33 ND1 HIS A 4 -17.350 3.660 4.170 1.00 0.00 N ATOM 34 CD2 HIS A 4 -17.360 4.420 2.160 1.00 0.00 C ATOM 35 CE1 HIS A 4 -18.620 3.820 3.810 1.00 0.00 C ATOM 36 NE2 HIS A 4 -18.620 4.290 2.560 1.00 0.00 N ATOM 0 H HIS A 4 -15.560 1.162 2.506 1.00 0.00 H new ATOM 0 HA HIS A 4 -14.577 3.537 1.006 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -14.772 3.224 3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -14.555 4.691 3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -17.034 4.807 1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -19.489 3.609 4.415 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -19.447 4.512 2.006 1.00 0.00 H new ATOM 40 N PHE A 5 -12.720 1.580 1.120 1.00 0.00 N ATOM 41 CA PHE A 5 -11.310 1.170 1.020 1.00 0.00 C ATOM 42 C PHE A 5 -10.600 1.530 -0.280 1.00 0.00 C ATOM 43 O PHE A 5 -9.370 1.610 -0.300 1.00 0.00 O ATOM 44 CB PHE A 5 -11.140 -0.280 1.480 1.00 0.00 C ATOM 45 CG PHE A 5 -11.060 -1.460 0.510 1.00 0.00 C ATOM 46 CD1 PHE A 5 -11.510 -1.420 -0.800 1.00 0.00 C ATOM 47 CD2 PHE A 5 -10.490 -2.620 1.030 1.00 0.00 C ATOM 48 CE1 PHE A 5 -11.390 -2.550 -1.610 1.00 0.00 C ATOM 49 CE2 PHE A 5 -10.370 -3.750 0.230 1.00 0.00 C ATOM 50 CZ PHE A 5 -10.820 -3.700 -1.080 1.00 0.00 C ATOM 0 H PHE A 5 -13.325 1.180 0.403 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.758 1.796 1.721 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.229 -0.310 2.078 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.971 -0.490 2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -11.952 -0.517 -1.193 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.142 -2.641 2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.735 -2.530 -2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.932 -4.655 0.624 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.725 -4.577 -1.704 1.00 0.00 H new ATOM 52 N ASN A 6 -11.360 1.710 -1.350 1.00 0.00 N ATOM 53 CA ASN A 6 -10.960 2.390 -2.590 1.00 0.00 C ATOM 54 C ASN A 6 -9.590 2.010 -3.160 1.00 0.00 C ATOM 55 O ASN A 6 -9.220 0.840 -3.150 1.00 0.00 O ATOM 56 CB ASN A 6 -11.200 3.890 -2.400 1.00 0.00 C ATOM 57 CG ASN A 6 -10.310 4.510 -1.320 1.00 0.00 C ATOM 58 OD1 ASN A 6 -9.140 4.820 -1.520 1.00 0.00 O ATOM 59 ND2 ASN A 6 -10.860 4.710 -0.130 1.00 0.00 N ATOM 0 H ASN A 6 -12.322 1.372 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 6 -11.592 2.025 -3.399 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.024 4.402 -3.346 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.245 4.054 -2.139 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.310 5.123 0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.833 4.451 0.032 1.00 0.00 H new ATOM 63 N ASP A 7 -8.880 2.990 -3.720 1.00 0.00 N ATOM 64 CA ASP A 7 -7.600 2.850 -4.430 1.00 0.00 C ATOM 65 C ASP A 7 -6.750 4.080 -4.110 1.00 0.00 C ATOM 66 O ASP A 7 -7.110 5.200 -4.470 1.00 0.00 O ATOM 67 CB ASP A 7 -7.850 2.710 -5.940 1.00 0.00 C ATOM 68 CG ASP A 7 -8.630 3.850 -6.580 1.00 0.00 C ATOM 69 OD1 ASP A 7 -9.870 3.880 -6.390 1.00 0.00 O ATOM 70 OD2 ASP A 7 -7.990 4.660 -7.290 1.00 0.00 O ATOM 0 H ASP A 7 -9.197 3.959 -3.691 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.071 1.953 -4.108 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.888 2.623 -6.444 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.388 1.779 -6.117 1.00 0.00 H new ATOM 72 N CYS A 8 -5.710 3.850 -3.310 1.00 0.00 N ATOM 73 CA CYS A 8 -5.010 4.910 -2.560 1.00 0.00 C ATOM 74 C CYS A 8 -4.460 6.070 -3.380 1.00 0.00 C ATOM 75 O CYS A 8 -3.610 5.870 -4.240 1.00 0.00 O ATOM 76 CB CYS A 8 -3.910 4.310 -1.680 1.00 0.00 C ATOM 77 SG CYS A 8 -2.580 3.470 -2.620 1.00 0.00 S ATOM 0 H CYS A 8 -5.321 2.919 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.792 5.361 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.469 5.103 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.360 3.596 -0.990 1.00 0.00 H new ATOM 79 N PRO A 9 -4.880 7.300 -3.070 1.00 0.00 N ATOM 80 CA PRO A 9 -4.320 8.510 -3.670 1.00 0.00 C ATOM 81 C PRO A 9 -2.890 8.770 -3.190 1.00 0.00 C ATOM 82 O PRO A 9 -2.650 9.310 -2.120 1.00 0.00 O ATOM 83 CB PRO A 9 -5.290 9.630 -3.290 1.00 0.00 C ATOM 84 CG PRO A 9 -5.930 9.130 -1.990 1.00 0.00 C ATOM 85 CD PRO A 9 -6.020 7.620 -2.190 1.00 0.00 C ATOM 0 HA PRO A 9 -4.228 8.427 -4.753 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.771 10.577 -3.142 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.037 9.794 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.323 9.384 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.913 9.572 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.951 7.088 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.968 7.335 -2.647 1.00 0.00 H new ATOM 86 N ASP A 10 -1.940 8.420 -4.060 1.00 0.00 N ATOM 87 CA ASP A 10 -0.520 8.260 -3.700 1.00 0.00 C ATOM 88 C ASP A 10 0.310 9.540 -3.590 1.00 0.00 C ATOM 89 O ASP A 10 1.340 9.740 -4.230 1.00 0.00 O ATOM 90 CB ASP A 10 0.150 7.190 -4.550 1.00 0.00 C ATOM 91 CG ASP A 10 -0.280 5.780 -4.130 1.00 0.00 C ATOM 92 OD1 ASP A 10 -0.500 5.590 -2.920 1.00 0.00 O ATOM 93 OD2 ASP A 10 -0.450 4.950 -5.050 1.00 0.00 O ATOM 0 H ASP A 10 -2.132 8.237 -5.045 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.547 7.917 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.100 7.349 -5.599 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.233 7.281 -4.463 1.00 0.00 H new ATOM 95 N SER A 11 -0.110 10.350 -2.620 1.00 0.00 N ATOM 96 CA SER A 11 0.590 11.520 -2.090 1.00 0.00 C ATOM 97 C SER A 11 1.120 11.290 -0.670 1.00 0.00 C ATOM 98 O SER A 11 2.310 11.490 -0.410 1.00 0.00 O ATOM 99 CB SER A 11 -0.380 12.710 -2.080 1.00 0.00 C ATOM 100 OG SER A 11 -1.570 12.320 -1.380 1.00 0.00 O ATOM 0 H SER A 11 -1.004 10.198 -2.154 1.00 0.00 H new ATOM 0 HA SER A 11 1.449 11.716 -2.731 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.081 13.570 -1.594 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.621 13.011 -3.099 1.00 0.00 H new ATOM 0 HG SER A 11 -2.200 13.070 -1.363 1.00 0.00 H new ATOM 103 N HIS A 12 0.260 10.730 0.170 1.00 0.00 N ATOM 104 CA HIS A 12 0.470 10.530 1.610 1.00 0.00 C ATOM 105 C HIS A 12 0.630 9.050 1.990 1.00 0.00 C ATOM 106 O HIS A 12 1.450 8.680 2.830 1.00 0.00 O ATOM 107 CB HIS A 12 -0.730 11.190 2.300 1.00 0.00 C ATOM 108 CG HIS A 12 -1.160 10.600 3.640 1.00 0.00 C ATOM 109 ND1 HIS A 12 -0.380 10.340 4.690 1.00 0.00 N ATOM 110 CD2 HIS A 12 -2.350 10.060 3.880 1.00 0.00 C ATOM 111 CE1 HIS A 12 -1.080 9.630 5.570 1.00 0.00 C ATOM 112 NE2 HIS A 12 -2.300 9.460 5.060 1.00 0.00 N ATOM 0 H HIS A 12 -0.648 10.384 -0.142 1.00 0.00 H new ATOM 0 HA HIS A 12 1.407 10.983 1.933 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.498 12.244 2.451 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.581 11.145 1.620 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.209 10.103 3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.726 9.260 6.521 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.066 8.953 5.504 1.00 0.00 H new ATOM 116 N THR A 13 -0.230 8.250 1.370 1.00 0.00 N ATOM 117 CA THR A 13 -0.250 6.780 1.400 1.00 0.00 C ATOM 118 C THR A 13 1.040 6.050 1.010 1.00 0.00 C ATOM 119 O THR A 13 1.070 4.820 0.980 1.00 0.00 O ATOM 120 CB THR A 13 -1.400 6.340 0.480 1.00 0.00 C ATOM 121 OG1 THR A 13 -1.300 7.090 -0.730 1.00 0.00 O ATOM 122 CG2 THR A 13 -2.780 6.580 1.100 1.00 0.00 C ATOM 0 H THR A 13 -0.982 8.628 0.795 1.00 0.00 H new ATOM 0 HA THR A 13 -0.378 6.496 2.445 1.00 0.00 H new ATOM 0 HB THR A 13 -1.308 5.268 0.308 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.170 6.478 -1.484 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.553 6.251 0.406 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.864 6.018 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.906 7.643 1.306 1.00 0.00 H new ATOM 125 N GLN A 14 2.070 6.820 0.650 1.00 0.00 N ATOM 126 CA GLN A 14 3.490 6.540 0.900 1.00 0.00 C ATOM 127 C GLN A 14 3.960 5.890 2.200 1.00 0.00 C ATOM 128 O GLN A 14 5.150 5.660 2.390 1.00 0.00 O ATOM 129 CB GLN A 14 4.290 7.820 0.660 1.00 0.00 C ATOM 130 CG GLN A 14 4.820 7.870 -0.770 1.00 0.00 C ATOM 131 CD GLN A 14 3.710 7.960 -1.820 1.00 0.00 C ATOM 132 OE1 GLN A 14 3.350 7.010 -2.520 1.00 0.00 O ATOM 133 NE2 GLN A 14 3.050 9.110 -1.910 1.00 0.00 N ATOM 0 H GLN A 14 1.932 7.699 0.152 1.00 0.00 H new ATOM 0 HA GLN A 14 3.673 5.729 0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.659 8.689 0.849 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.122 7.871 1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.482 8.729 -0.876 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.420 6.980 -0.960 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.333 9.906 -1.339 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.260 9.196 -2.550 1.00 0.00 H new ATOM 137 N PHE A 15 3.010 5.520 3.050 1.00 0.00 N ATOM 138 CA PHE A 15 3.080 4.270 3.830 1.00 0.00 C ATOM 139 C PHE A 15 3.620 3.090 3.010 1.00 0.00 C ATOM 140 O PHE A 15 4.180 2.160 3.580 1.00 0.00 O ATOM 141 CB PHE A 15 1.710 3.940 4.420 1.00 0.00 C ATOM 142 CG PHE A 15 1.620 2.590 5.140 1.00 0.00 C ATOM 143 CD1 PHE A 15 2.200 2.410 6.390 1.00 0.00 C ATOM 144 CD2 PHE A 15 1.020 1.530 4.470 1.00 0.00 C ATOM 145 CE1 PHE A 15 2.190 1.150 6.970 1.00 0.00 C ATOM 146 CE2 PHE A 15 1.010 0.270 5.050 1.00 0.00 C ATOM 147 CZ PHE A 15 1.590 0.090 6.300 1.00 0.00 C ATOM 0 H PHE A 15 2.168 6.069 3.225 1.00 0.00 H new ATOM 0 HA PHE A 15 3.790 4.434 4.641 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.435 4.727 5.122 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.973 3.956 3.617 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.654 3.243 6.905 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.564 1.687 3.503 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.646 0.993 7.937 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.556 -0.563 4.535 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.574 -0.888 6.758 1.00 0.00 H new ATOM 149 N CYS A 16 3.300 3.070 1.720 1.00 0.00 N ATOM 150 CA CYS A 16 3.990 2.260 0.710 1.00 0.00 C ATOM 151 C CYS A 16 4.460 3.070 -0.500 1.00 0.00 C ATOM 152 O CYS A 16 3.710 3.830 -1.100 1.00 0.00 O ATOM 153 CB CYS A 16 3.080 1.120 0.230 1.00 0.00 C ATOM 154 SG CYS A 16 2.770 -0.050 1.600 1.00 0.00 S ATOM 0 H CYS A 16 2.538 3.627 1.335 1.00 0.00 H new ATOM 0 HA CYS A 16 4.879 1.861 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.136 1.526 -0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.546 0.599 -0.606 1.00 0.00 H new ATOM 156 N PHE A 17 5.700 2.760 -0.880 1.00 0.00 N ATOM 157 CA PHE A 17 6.390 3.360 -2.040 1.00 0.00 C ATOM 158 C PHE A 17 6.020 2.660 -3.340 1.00 0.00 C ATOM 159 O PHE A 17 5.260 3.190 -4.150 1.00 0.00 O ATOM 160 CB PHE A 17 7.900 3.370 -1.780 1.00 0.00 C ATOM 161 CG PHE A 17 8.300 4.250 -0.590 1.00 0.00 C ATOM 162 CD1 PHE A 17 8.570 5.600 -0.810 1.00 0.00 C ATOM 163 CD2 PHE A 17 8.390 3.700 0.680 1.00 0.00 C ATOM 164 CE1 PHE A 17 8.930 6.400 0.260 1.00 0.00 C ATOM 165 CE2 PHE A 17 8.760 4.500 1.750 1.00 0.00 C ATOM 166 CZ PHE A 17 9.020 5.850 1.530 1.00 0.00 C ATOM 0 H PHE A 17 6.270 2.073 -0.386 1.00 0.00 H new ATOM 0 HA PHE A 17 6.060 4.392 -2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.238 2.350 -1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.414 3.723 -2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.499 6.016 -1.804 1.00 0.00 H new ATOM 0 HD2 PHE A 17 8.173 2.653 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.140 7.448 0.107 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.846 4.081 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.297 6.480 2.363 1.00 0.00 H new ATOM 168 N HIS A 18 6.410 1.390 -3.470 1.00 0.00 N ATOM 169 CA HIS A 18 6.050 0.510 -4.590 1.00 0.00 C ATOM 170 C HIS A 18 5.030 -0.520 -4.100 1.00 0.00 C ATOM 171 O HIS A 18 5.200 -1.730 -4.140 1.00 0.00 O ATOM 172 CB HIS A 18 7.330 -0.140 -5.120 1.00 0.00 C ATOM 173 CG HIS A 18 8.470 0.840 -5.420 1.00 0.00 C ATOM 174 ND1 HIS A 18 8.710 1.440 -6.580 1.00 0.00 N ATOM 175 CD2 HIS A 18 9.460 1.160 -4.590 1.00 0.00 C ATOM 176 CE1 HIS A 18 9.860 2.100 -6.490 1.00 0.00 C ATOM 177 NE2 HIS A 18 10.330 1.920 -5.250 1.00 0.00 N ATOM 0 H HIS A 18 7.003 0.929 -2.779 1.00 0.00 H new ATOM 0 HA HIS A 18 5.589 1.064 -5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.680 -0.870 -4.390 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.092 -0.689 -6.031 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.543 0.855 -3.557 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.329 2.676 -7.274 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.201 2.298 -4.877 1.00 0.00 H new ATOM 181 N GLY A 19 3.910 0.070 -3.690 1.00 0.00 N ATOM 182 CA GLY A 19 2.780 -0.620 -3.050 1.00 0.00 C ATOM 183 C GLY A 19 1.440 0.030 -3.430 1.00 0.00 C ATOM 184 O GLY A 19 1.100 1.120 -2.990 1.00 0.00 O ATOM 0 H GLY A 19 3.753 1.072 -3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.775 -1.668 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.903 -0.597 -1.967 1.00 0.00 H new ATOM 186 N THR A 20 0.700 -0.720 -4.240 1.00 0.00 N ATOM 187 CA THR A 20 -0.670 -0.400 -4.670 1.00 0.00 C ATOM 188 C THR A 20 -1.640 -0.700 -3.520 1.00 0.00 C ATOM 189 O THR A 20 -1.950 -1.840 -3.210 1.00 0.00 O ATOM 190 CB THR A 20 -1.000 -1.210 -5.930 1.00 0.00 C ATOM 191 OG1 THR A 20 -0.500 -2.550 -5.880 1.00 0.00 O ATOM 192 CG2 THR A 20 -0.420 -0.470 -7.140 1.00 0.00 C ATOM 0 H THR A 20 1.042 -1.597 -4.632 1.00 0.00 H new ATOM 0 HA THR A 20 -0.764 0.657 -4.918 1.00 0.00 H new ATOM 0 HB THR A 20 -2.084 -1.296 -6.007 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.740 -3.020 -6.706 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.643 -1.029 -8.049 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.864 0.523 -7.206 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.660 -0.378 -7.026 1.00 0.00 H new ATOM 195 N CYS A 21 -1.710 0.340 -2.690 1.00 0.00 N ATOM 196 CA CYS A 21 -2.480 0.370 -1.440 1.00 0.00 C ATOM 197 C CYS A 21 -3.990 0.550 -1.590 1.00 0.00 C ATOM 198 O CYS A 21 -4.510 1.210 -2.490 1.00 0.00 O ATOM 199 CB CYS A 21 -1.890 1.390 -0.460 1.00 0.00 C ATOM 200 SG CYS A 21 -1.240 2.950 -1.170 1.00 0.00 S ATOM 0 H CYS A 21 -1.218 1.215 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.376 -0.635 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.660 1.645 0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.082 0.905 0.088 1.00 0.00 H new ATOM 202 N ARG A 22 -4.680 -0.140 -0.680 1.00 0.00 N ATOM 203 CA ARG A 22 -6.100 0.040 -0.370 1.00 0.00 C ATOM 204 C ARG A 22 -6.220 0.860 0.920 1.00 0.00 C ATOM 205 O ARG A 22 -5.740 0.480 1.980 1.00 0.00 O ATOM 206 CB ARG A 22 -6.820 -1.300 -0.230 1.00 0.00 C ATOM 207 CG ARG A 22 -7.110 -2.000 -1.560 1.00 0.00 C ATOM 208 CD ARG A 22 -5.900 -2.730 -2.160 1.00 0.00 C ATOM 209 NE ARG A 22 -6.300 -3.370 -3.420 1.00 0.00 N ATOM 210 CZ ARG A 22 -5.600 -3.380 -4.570 1.00 0.00 C ATOM 211 NH1 ARG A 22 -4.410 -2.780 -4.710 1.00 0.00 N ATOM 212 NH2 ARG A 22 -6.070 -4.040 -5.630 1.00 0.00 N ATOM 0 H ARG A 22 -4.247 -0.870 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.579 0.571 -1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.216 -1.961 0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.761 -1.141 0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.917 -2.717 -1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.467 -1.261 -2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.087 -2.026 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.527 -3.478 -1.460 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.197 -3.855 -3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.993 -2.285 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.922 -2.818 -5.605 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.959 -4.536 -5.569 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.540 -4.048 -6.502 1.00 0.00 H new ATOM 219 N PHE A 23 -6.700 2.080 0.710 1.00 0.00 N ATOM 220 CA PHE A 23 -6.860 3.090 1.760 1.00 0.00 C ATOM 221 C PHE A 23 -8.180 2.890 2.500 1.00 0.00 C ATOM 222 O PHE A 23 -9.220 3.470 2.170 1.00 0.00 O ATOM 223 CB PHE A 23 -6.740 4.480 1.130 1.00 0.00 C ATOM 224 CG PHE A 23 -6.810 5.660 2.100 1.00 0.00 C ATOM 225 CD1 PHE A 23 -6.190 5.620 3.340 1.00 0.00 C ATOM 226 CD2 PHE A 23 -7.550 6.770 1.710 1.00 0.00 C ATOM 227 CE1 PHE A 23 -6.300 6.700 4.210 1.00 0.00 C ATOM 228 CE2 PHE A 23 -7.660 7.860 2.560 1.00 0.00 C ATOM 229 CZ PHE A 23 -7.040 7.810 3.810 1.00 0.00 C ATOM 0 H PHE A 23 -6.996 2.405 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.073 2.988 2.507 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.794 4.533 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -7.534 4.593 0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.621 4.749 3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.038 6.784 0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.821 6.678 5.177 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.217 8.735 2.259 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.136 8.650 4.481 1.00 0.00 H new ATOM 231 N LEU A 24 -8.070 2.050 3.520 1.00 0.00 N ATOM 232 CA LEU A 24 -9.140 1.700 4.480 1.00 0.00 C ATOM 233 C LEU A 24 -9.540 2.920 5.300 1.00 0.00 C ATOM 234 O LEU A 24 -9.070 3.140 6.420 1.00 0.00 O ATOM 235 CB LEU A 24 -8.620 0.590 5.400 1.00 0.00 C ATOM 236 CG LEU A 24 -8.520 -0.760 4.690 1.00 0.00 C ATOM 237 CD1 LEU A 24 -7.430 -1.600 5.360 1.00 0.00 C ATOM 238 CD2 LEU A 24 -9.870 -1.480 4.740 1.00 0.00 C ATOM 0 H LEU A 24 -7.196 1.564 3.721 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.022 1.355 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.638 0.869 5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.282 0.496 6.261 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.257 -0.608 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.354 -2.564 4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.475 -1.079 5.291 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.684 -1.756 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.789 -2.441 4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.158 -1.642 5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.626 -0.870 4.245 1.00 0.00 H new ATOM 240 N VAL A 25 -10.490 3.670 4.750 1.00 0.00 N ATOM 241 CA VAL A 25 -10.920 4.980 5.250 1.00 0.00 C ATOM 242 C VAL A 25 -11.570 4.860 6.630 1.00 0.00 C ATOM 243 O VAL A 25 -11.240 5.640 7.520 1.00 0.00 O ATOM 244 CB VAL A 25 -11.890 5.690 4.290 1.00 0.00 C ATOM 245 CG1 VAL A 25 -12.280 7.100 4.770 1.00 0.00 C ATOM 246 CG2 VAL A 25 -11.260 5.850 2.910 1.00 0.00 C ATOM 0 H VAL A 25 -11.001 3.377 3.917 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.016 5.585 5.325 1.00 0.00 H new ATOM 0 HB VAL A 25 -12.779 5.061 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -12.966 7.552 4.053 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -12.766 7.032 5.743 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.385 7.716 4.854 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.962 6.354 2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.349 6.443 2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.018 4.868 2.504 1.00 0.00 H new ATOM 248 N GLN A 26 -12.380 3.820 6.810 1.00 0.00 N ATOM 249 CA GLN A 26 -13.030 3.550 8.100 1.00 0.00 C ATOM 250 C GLN A 26 -12.060 3.300 9.260 1.00 0.00 C ATOM 251 O GLN A 26 -12.450 3.290 10.430 1.00 0.00 O ATOM 252 CB GLN A 26 -14.070 2.440 8.020 1.00 0.00 C ATOM 253 CG GLN A 26 -13.580 0.990 7.910 1.00 0.00 C ATOM 254 CD GLN A 26 -12.670 0.740 6.700 1.00 0.00 C ATOM 255 OE1 GLN A 26 -11.470 1.000 6.720 1.00 0.00 O ATOM 256 NE2 GLN A 26 -13.230 0.260 5.590 1.00 0.00 N ATOM 0 H GLN A 26 -12.606 3.145 6.079 1.00 0.00 H new ATOM 0 HA GLN A 26 -13.547 4.482 8.328 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -14.701 2.511 8.906 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -14.706 2.642 7.158 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.041 0.727 8.820 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -14.443 0.327 7.848 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.227 0.044 5.574 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.662 0.108 4.757 1.00 0.00 H new ATOM 260 N GLU A 27 -10.820 3.010 8.890 1.00 0.00 N ATOM 261 CA GLU A 27 -9.650 2.840 9.760 1.00 0.00 C ATOM 262 C GLU A 27 -8.560 3.900 9.600 1.00 0.00 C ATOM 263 O GLU A 27 -7.530 3.860 10.270 1.00 0.00 O ATOM 264 CB GLU A 27 -9.040 1.480 9.390 1.00 0.00 C ATOM 265 CG GLU A 27 -9.870 0.300 9.890 1.00 0.00 C ATOM 266 CD GLU A 27 -9.820 -0.880 8.920 1.00 0.00 C ATOM 267 OE1 GLU A 27 -8.690 -1.320 8.580 1.00 0.00 O ATOM 268 OE2 GLU A 27 -10.910 -1.340 8.530 1.00 0.00 O ATOM 0 H GLU A 27 -10.582 2.877 7.907 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.994 2.924 10.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.941 1.415 8.306 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.035 1.413 9.806 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.502 -0.016 10.866 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.905 0.615 10.026 1.00 0.00 H new ATOM 270 N ASP A 28 -8.750 4.800 8.630 1.00 0.00 N ATOM 271 CA ASP A 28 -7.770 5.750 8.080 1.00 0.00 C ATOM 272 C ASP A 28 -6.410 5.200 7.660 1.00 0.00 C ATOM 273 O ASP A 28 -5.480 5.950 7.380 1.00 0.00 O ATOM 274 CB ASP A 28 -7.690 6.990 8.970 1.00 0.00 C ATOM 275 CG ASP A 28 -7.060 6.740 10.350 1.00 0.00 C ATOM 276 OD1 ASP A 28 -5.810 6.690 10.410 1.00 0.00 O ATOM 277 OD2 ASP A 28 -7.850 6.690 11.320 1.00 0.00 O ATOM 0 H ASP A 28 -9.658 4.893 8.174 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.168 6.029 7.104 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.112 7.757 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.695 7.388 9.109 1.00 0.00 H new ATOM 279 N LYS A 29 -6.440 3.930 7.270 1.00 0.00 N ATOM 280 CA LYS A 29 -5.250 3.070 7.170 1.00 0.00 C ATOM 281 C LYS A 29 -4.960 2.590 5.750 1.00 0.00 C ATOM 282 O LYS A 29 -5.780 1.880 5.160 1.00 0.00 O ATOM 283 CB LYS A 29 -5.450 1.890 8.110 1.00 0.00 C ATOM 284 CG LYS A 29 -4.160 1.100 8.380 1.00 0.00 C ATOM 285 CD LYS A 29 -4.460 -0.090 9.290 1.00 0.00 C ATOM 286 CE LYS A 29 -3.200 -0.860 9.700 1.00 0.00 C ATOM 287 NZ LYS A 29 -2.560 -1.490 8.540 1.00 0.00 N ATOM 0 H LYS A 29 -7.304 3.454 7.008 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.377 3.658 7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.850 2.253 9.057 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.196 1.219 7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.733 0.751 7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.418 1.748 8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.971 0.264 10.185 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.144 -0.768 8.779 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.497 -0.181 10.182 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.460 -1.623 10.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.749 -2.059 8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.246 -2.104 8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.230 -0.754 7.883 1.00 0.00 H new ATOM 291 N PRO A 30 -3.810 2.940 5.180 1.00 0.00 N ATOM 292 CA PRO A 30 -3.290 2.260 3.980 1.00 0.00 C ATOM 293 C PRO A 30 -2.800 0.860 4.330 1.00 0.00 C ATOM 294 O PRO A 30 -2.220 0.630 5.400 1.00 0.00 O ATOM 295 CB PRO A 30 -2.130 3.130 3.500 1.00 0.00 C ATOM 296 CG PRO A 30 -2.410 4.500 4.110 1.00 0.00 C ATOM 297 CD PRO A 30 -3.070 4.180 5.460 1.00 0.00 C ATOM 0 HA PRO A 30 -4.056 2.142 3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.171 2.734 3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.093 3.179 2.412 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.492 5.073 4.241 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.068 5.092 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.330 4.039 6.248 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.733 4.981 5.785 1.00 0.00 H new ATOM 298 N ALA A 31 -3.250 -0.110 3.540 1.00 0.00 N ATOM 299 CA ALA A 31 -2.710 -1.470 3.500 1.00 0.00 C ATOM 300 C ALA A 31 -2.470 -1.930 2.060 1.00 0.00 C ATOM 301 O ALA A 31 -3.320 -1.740 1.190 1.00 0.00 O ATOM 302 CB ALA A 31 -3.650 -2.430 4.240 1.00 0.00 C ATOM 0 H ALA A 31 -4.023 0.030 2.890 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.744 -1.473 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.240 -3.439 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.749 -2.114 5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.630 -2.420 3.763 1.00 0.00 H new ATOM 304 N CYS A 32 -1.340 -2.600 1.850 1.00 0.00 N ATOM 305 CA CYS A 32 -0.700 -2.620 0.530 1.00 0.00 C ATOM 306 C CYS A 32 -0.600 -3.980 -0.150 1.00 0.00 C ATOM 307 O CYS A 32 -0.230 -4.990 0.460 1.00 0.00 O ATOM 308 CB CYS A 32 0.720 -2.050 0.620 1.00 0.00 C ATOM 309 SG CYS A 32 0.760 -0.410 1.440 1.00 0.00 S ATOM 0 H CYS A 32 -0.849 -3.133 2.568 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.366 -2.013 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.354 -2.745 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.139 -1.963 -0.383 1.00 0.00 H new ATOM 311 N VAL A 33 -0.800 -3.920 -1.460 1.00 0.00 N ATOM 312 CA VAL A 33 -0.320 -4.930 -2.430 1.00 0.00 C ATOM 313 C VAL A 33 1.040 -4.420 -2.900 1.00 0.00 C ATOM 314 O VAL A 33 1.100 -3.430 -3.630 1.00 0.00 O ATOM 315 CB VAL A 33 -1.290 -5.030 -3.610 1.00 0.00 C ATOM 316 CG1 VAL A 33 -0.850 -6.090 -4.620 1.00 0.00 C ATOM 317 CG2 VAL A 33 -2.710 -5.390 -3.150 1.00 0.00 C ATOM 0 H VAL A 33 -1.311 -3.155 -1.901 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.250 -5.924 -1.988 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.286 -4.045 -4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.565 -6.129 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.136 -5.835 -5.009 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.806 -7.063 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.369 -5.451 -4.016 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.694 -6.352 -2.638 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.077 -4.622 -2.469 1.00 0.00 H new ATOM 319 N CYS A 34 2.110 -4.990 -2.370 1.00 0.00 N ATOM 320 CA CYS A 34 3.460 -4.730 -2.900 1.00 0.00 C ATOM 321 C CYS A 34 3.550 -5.140 -4.370 1.00 0.00 C ATOM 322 O CYS A 34 3.020 -6.180 -4.760 1.00 0.00 O ATOM 323 CB CYS A 34 4.550 -5.450 -2.090 1.00 0.00 C ATOM 324 SG CYS A 34 4.810 -4.910 -0.360 1.00 0.00 S ATOM 0 H CYS A 34 2.082 -5.633 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 34 3.634 -3.658 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.314 -6.514 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.494 -5.339 -2.623 1.00 0.00 H new ATOM 326 N HIS A 35 4.130 -4.260 -5.170 1.00 0.00 N ATOM 327 CA HIS A 35 4.370 -4.490 -6.610 1.00 0.00 C ATOM 328 C HIS A 35 5.110 -5.810 -6.830 1.00 0.00 C ATOM 329 O HIS A 35 5.910 -6.240 -6.000 1.00 0.00 O ATOM 330 CB HIS A 35 5.220 -3.370 -7.200 1.00 0.00 C ATOM 331 CG HIS A 35 4.580 -1.990 -7.390 1.00 0.00 C ATOM 332 ND1 HIS A 35 5.110 -1.050 -8.170 1.00 0.00 N ATOM 333 CD2 HIS A 35 3.510 -1.470 -6.800 1.00 0.00 C ATOM 334 CE1 HIS A 35 4.360 0.040 -8.060 1.00 0.00 C ATOM 335 NE2 HIS A 35 3.350 -0.230 -7.240 1.00 0.00 N ATOM 0 H HIS A 35 4.457 -3.350 -4.846 1.00 0.00 H new ATOM 0 HA HIS A 35 3.397 -4.520 -7.101 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.094 -3.245 -6.561 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.581 -3.705 -8.172 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.944 -1.150 -8.749 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.877 -1.972 -6.083 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.540 0.984 -8.553 1.00 0.00 H new ATOM 339 N SER A 36 4.880 -6.400 -8.000 1.00 0.00 N ATOM 340 CA SER A 36 5.360 -7.740 -8.360 1.00 0.00 C ATOM 341 C SER A 36 6.890 -7.850 -8.330 1.00 0.00 C ATOM 342 O SER A 36 7.590 -7.340 -9.200 1.00 0.00 O ATOM 343 CB SER A 36 4.800 -8.140 -9.730 1.00 0.00 C ATOM 344 OG SER A 36 5.030 -7.080 -10.670 1.00 0.00 O ATOM 0 H SER A 36 4.343 -5.954 -8.744 1.00 0.00 H new ATOM 0 HA SER A 36 4.994 -8.436 -7.605 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.277 -9.057 -10.076 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.732 -8.346 -9.652 1.00 0.00 H new ATOM 0 HG SER A 36 5.945 -6.744 -10.567 1.00 0.00 H new ATOM 347 N GLY A 37 7.350 -8.400 -7.210 1.00 0.00 N ATOM 348 CA GLY A 37 8.770 -8.580 -6.890 1.00 0.00 C ATOM 349 C GLY A 37 9.340 -7.710 -5.770 1.00 0.00 C ATOM 350 O GLY A 37 10.550 -7.710 -5.530 1.00 0.00 O ATOM 0 H GLY A 37 6.730 -8.744 -6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.928 -9.625 -6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.349 -8.392 -7.794 1.00 0.00 H new ATOM 352 N TYR A 38 8.480 -6.990 -5.060 1.00 0.00 N ATOM 353 CA TYR A 38 8.830 -6.200 -3.870 1.00 0.00 C ATOM 354 C TYR A 38 8.230 -6.810 -2.600 1.00 0.00 C ATOM 355 O TYR A 38 7.210 -7.500 -2.610 1.00 0.00 O ATOM 356 CB TYR A 38 8.310 -4.760 -3.960 1.00 0.00 C ATOM 357 CG TYR A 38 9.030 -3.930 -5.020 1.00 0.00 C ATOM 358 CD1 TYR A 38 8.560 -4.010 -6.330 1.00 0.00 C ATOM 359 CD2 TYR A 38 9.950 -2.970 -4.630 1.00 0.00 C ATOM 360 CE1 TYR A 38 8.970 -3.070 -7.260 1.00 0.00 C ATOM 361 CE2 TYR A 38 10.380 -2.030 -5.560 1.00 0.00 C ATOM 362 CZ TYR A 38 9.860 -2.080 -6.850 1.00 0.00 C ATOM 363 OH TYR A 38 10.230 -1.120 -7.750 1.00 0.00 O ATOM 0 H TYR A 38 7.490 -6.933 -5.297 1.00 0.00 H new ATOM 0 HA TYR A 38 9.919 -6.204 -3.827 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.243 -4.778 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.424 -4.277 -2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 38 7.881 -4.799 -6.617 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.328 -2.952 -3.618 1.00 0.00 H new ATOM 0 HE1 TYR A 38 8.609 -3.103 -8.277 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.103 -1.276 -5.287 1.00 0.00 H new ATOM 0 HH TYR A 38 9.723 -0.299 -7.579 1.00 0.00 H new ATOM 366 N VAL A 39 8.960 -6.550 -1.510 1.00 0.00 N ATOM 367 CA VAL A 39 8.560 -6.800 -0.120 1.00 0.00 C ATOM 368 C VAL A 39 8.740 -5.550 0.740 1.00 0.00 C ATOM 369 O VAL A 39 9.310 -4.540 0.330 1.00 0.00 O ATOM 370 CB VAL A 39 9.310 -7.980 0.500 1.00 0.00 C ATOM 371 CG1 VAL A 39 8.830 -9.310 -0.100 1.00 0.00 C ATOM 372 CG2 VAL A 39 10.840 -7.850 0.460 1.00 0.00 C ATOM 0 H VAL A 39 9.891 -6.139 -1.576 1.00 0.00 H new ATOM 0 HA VAL A 39 7.502 -7.061 -0.146 1.00 0.00 H new ATOM 0 HB VAL A 39 9.061 -7.967 1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.378 -10.134 0.357 1.00 0.00 H new ATOM 0 HG12 VAL A 39 7.764 -9.432 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 39 9.007 -9.309 -1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.292 -8.729 0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.172 -7.771 -0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.144 -6.958 1.007 1.00 0.00 H new ATOM 374 N GLY A 40 8.250 -5.680 1.970 1.00 0.00 N ATOM 375 CA GLY A 40 8.370 -4.650 3.010 1.00 0.00 C ATOM 376 C GLY A 40 7.000 -4.100 3.400 1.00 0.00 C ATOM 377 O GLY A 40 6.130 -3.950 2.540 1.00 0.00 O ATOM 0 H GLY A 40 7.751 -6.513 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.860 -5.071 3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.002 -3.838 2.651 1.00 0.00 H new ATOM 379 N ALA A 41 6.850 -3.730 4.670 1.00 0.00 N ATOM 380 CA ALA A 41 5.700 -2.940 5.110 1.00 0.00 C ATOM 381 C ALA A 41 5.490 -1.650 4.310 1.00 0.00 C ATOM 382 O ALA A 41 4.370 -1.380 3.890 1.00 0.00 O ATOM 383 CB ALA A 41 5.790 -2.630 6.610 1.00 0.00 C ATOM 0 H ALA A 41 7.509 -3.964 5.413 1.00 0.00 H new ATOM 0 HA ALA A 41 4.826 -3.562 4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.924 -2.042 6.913 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.810 -3.563 7.174 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.700 -2.065 6.811 1.00 0.00 H new ATOM 385 N ARG A 42 6.600 -1.030 3.900 1.00 0.00 N ATOM 386 CA ARG A 42 6.560 0.170 3.050 1.00 0.00 C ATOM 387 C ARG A 42 6.760 -0.120 1.560 1.00 0.00 C ATOM 388 O ARG A 42 7.000 0.780 0.750 1.00 0.00 O ATOM 389 CB ARG A 42 7.580 1.220 3.500 1.00 0.00 C ATOM 390 CG ARG A 42 7.280 1.890 4.840 1.00 0.00 C ATOM 391 CD ARG A 42 7.660 1.050 6.060 1.00 0.00 C ATOM 392 NE ARG A 42 9.090 0.720 6.020 1.00 0.00 N ATOM 393 CZ ARG A 42 9.650 -0.490 6.140 1.00 0.00 C ATOM 394 NH1 ARG A 42 8.920 -1.610 6.320 1.00 0.00 N ATOM 395 NH2 ARG A 42 10.980 -0.610 6.160 1.00 0.00 N ATOM 0 H ARG A 42 7.542 -1.338 4.142 1.00 0.00 H new ATOM 0 HA ARG A 42 5.550 0.562 3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.560 0.748 3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.645 1.992 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.813 2.839 4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.216 2.120 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.431 1.598 6.974 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.068 0.135 6.080 1.00 0.00 H new ATOM 0 HE ARG A 42 9.730 1.502 5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.903 -1.553 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.385 -2.514 6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.568 0.220 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.408 -1.532 6.251 1.00 0.00 H new ATOM 402 N CYS A 43 6.600 -1.390 1.200 1.00 0.00 N ATOM 403 CA CYS A 43 6.840 -1.960 -0.140 1.00 0.00 C ATOM 404 C CYS A 43 7.950 -1.270 -0.940 1.00 0.00 C ATOM 405 O CYS A 43 7.720 -0.550 -1.910 1.00 0.00 O ATOM 406 CB CYS A 43 5.530 -1.970 -0.930 1.00 0.00 C ATOM 407 SG CYS A 43 4.170 -2.980 -0.240 1.00 0.00 S ATOM 0 H CYS A 43 6.282 -2.095 1.865 1.00 0.00 H new ATOM 0 HA CYS A 43 7.201 -2.976 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.179 -0.942 -1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.742 -2.326 -1.938 1.00 0.00 H new ATOM 409 N GLU A 44 9.140 -1.310 -0.340 1.00 0.00 N ATOM 410 CA GLU A 44 10.300 -0.630 -0.930 1.00 0.00 C ATOM 411 C GLU A 44 11.520 -1.510 -1.210 1.00 0.00 C ATOM 412 O GLU A 44 12.380 -1.160 -2.010 1.00 0.00 O ATOM 413 CB GLU A 44 10.670 0.630 -0.140 1.00 0.00 C ATOM 414 CG GLU A 44 11.010 0.380 1.330 1.00 0.00 C ATOM 415 CD GLU A 44 11.270 1.660 2.120 1.00 0.00 C ATOM 416 OE1 GLU A 44 11.880 2.590 1.550 1.00 0.00 O ATOM 417 OE2 GLU A 44 10.900 1.660 3.310 1.00 0.00 O ATOM 0 H GLU A 44 9.328 -1.795 0.537 1.00 0.00 H new ATOM 0 HA GLU A 44 9.963 -0.337 -1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 44 11.524 1.108 -0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.839 1.334 -0.193 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.190 -0.166 1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.891 -0.259 1.388 1.00 0.00 H new ATOM 419 N HIS A 45 11.510 -2.720 -0.650 1.00 0.00 N ATOM 420 CA HIS A 45 12.650 -3.650 -0.750 1.00 0.00 C ATOM 421 C HIS A 45 12.340 -4.650 -1.870 1.00 0.00 C ATOM 422 O HIS A 45 11.440 -5.470 -1.740 1.00 0.00 O ATOM 423 CB HIS A 45 12.850 -4.430 0.550 1.00 0.00 C ATOM 424 CG HIS A 45 12.980 -3.520 1.780 1.00 0.00 C ATOM 425 ND1 HIS A 45 13.760 -2.460 1.940 1.00 0.00 N ATOM 426 CD2 HIS A 45 12.160 -3.610 2.820 1.00 0.00 C ATOM 427 CE1 HIS A 45 13.410 -1.870 3.090 1.00 0.00 C ATOM 428 NE2 HIS A 45 12.420 -2.580 3.620 1.00 0.00 N ATOM 0 H HIS A 45 10.721 -3.087 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 45 13.557 -3.079 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.009 -5.108 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.745 -5.046 0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.419 -4.378 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 45 13.852 -0.979 3.510 1.00 0.00 H new ATOM 0 HE2 HIS A 45 11.939 -2.370 4.495 1.00 0.00 H new ATOM 432 N ALA A 46 12.990 -4.450 -3.010 1.00 0.00 N ATOM 433 CA ALA A 46 12.930 -5.460 -4.070 1.00 0.00 C ATOM 434 C ALA A 46 13.560 -6.780 -3.600 1.00 0.00 C ATOM 435 O ALA A 46 14.680 -6.830 -3.100 1.00 0.00 O ATOM 436 CB ALA A 46 13.560 -4.960 -5.380 1.00 0.00 C ATOM 0 H ALA A 46 13.550 -3.625 -3.225 1.00 0.00 H new ATOM 0 HA ALA A 46 11.879 -5.650 -4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.493 -5.741 -6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 46 13.027 -4.074 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 46 14.607 -4.710 -5.208 1.00 0.00 H new ATOM 438 N ASP A 47 12.730 -7.810 -3.720 1.00 0.00 N ATOM 439 CA ASP A 47 12.860 -9.120 -3.060 1.00 0.00 C ATOM 440 C ASP A 47 13.920 -10.020 -3.680 1.00 0.00 C ATOM 441 O ASP A 47 13.810 -11.250 -3.610 1.00 0.00 O ATOM 442 CB ASP A 47 11.450 -9.710 -3.100 1.00 0.00 C ATOM 443 CG ASP A 47 11.290 -11.060 -2.400 1.00 0.00 C ATOM 444 OD1 ASP A 47 11.360 -11.070 -1.150 1.00 0.00 O ATOM 445 OD2 ASP A 47 11.070 -12.050 -3.140 1.00 0.00 O ATOM 0 H ASP A 47 11.900 -7.759 -4.311 1.00 0.00 H new ATOM 0 HA ASP A 47 13.224 -9.019 -2.038 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.762 -8.998 -2.643 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.149 -9.821 -4.142 1.00 0.00 H new ATOM 447 N LEU A 48 15.040 -9.420 -4.070 1.00 0.00 N ATOM 448 CA LEU A 48 16.100 -9.940 -4.950 1.00 0.00 C ATOM 449 C LEU A 48 15.750 -11.040 -5.950 1.00 0.00 C ATOM 450 O LEU A 48 15.560 -10.750 -7.130 1.00 0.00 O ATOM 451 CB LEU A 48 17.390 -10.210 -4.170 1.00 0.00 C ATOM 452 CG LEU A 48 18.240 -8.940 -4.090 1.00 0.00 C ATOM 453 CD1 LEU A 48 19.350 -9.130 -3.060 1.00 0.00 C ATOM 454 CD2 LEU A 48 18.830 -8.570 -5.450 1.00 0.00 C ATOM 0 H LEU A 48 15.255 -8.474 -3.755 1.00 0.00 H new ATOM 0 HA LEU A 48 16.263 -9.111 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 48 17.149 -10.558 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 48 17.957 -11.005 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 48 17.595 -8.117 -3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 48 19.954 -8.224 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 48 18.910 -9.333 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 48 19.980 -9.969 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 48 19.427 -7.663 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 48 19.461 -9.384 -5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 48 18.023 -8.399 -6.162 1.00 0.00 H new ATOM 456 N LEU A 49 15.600 -12.260 -5.440 1.00 0.00 N ATOM 457 CA LEU A 49 15.110 -13.400 -6.240 1.00 0.00 C ATOM 458 C LEU A 49 13.610 -13.380 -6.540 1.00 0.00 C ATOM 459 O LEU A 49 12.990 -14.370 -6.910 1.00 0.00 O ATOM 460 CB LEU A 49 15.570 -14.700 -5.580 1.00 0.00 C ATOM 461 CG LEU A 49 16.120 -15.660 -6.640 1.00 0.00 C ATOM 462 CD1 LEU A 49 17.450 -15.170 -7.220 1.00 0.00 C ATOM 463 CD2 LEU A 49 16.320 -17.050 -6.030 1.00 0.00 C ATOM 0 H LEU A 49 15.810 -12.494 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 49 15.554 -13.317 -7.232 1.00 0.00 H new ATOM 0 HB2 LEU A 49 16.338 -14.488 -4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 49 14.736 -15.165 -5.054 1.00 0.00 H new ATOM 0 HG LEU A 49 15.392 -15.704 -7.450 1.00 0.00 H new ATOM 0 HD11 LEU A 49 17.805 -15.880 -7.967 1.00 0.00 H new ATOM 0 HD12 LEU A 49 17.307 -14.195 -7.685 1.00 0.00 H new ATOM 0 HD13 LEU A 49 18.187 -15.086 -6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.711 -17.728 -6.789 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.026 -16.986 -5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 49 15.365 -17.428 -5.664 1.00 0.00 H new ATOM 465 N ALA A 50 12.990 -12.230 -6.260 1.00 0.00 N ATOM 466 CA ALA A 50 11.880 -11.640 -7.010 1.00 0.00 C ATOM 467 C ALA A 50 11.670 -12.130 -8.440 1.00 0.00 C ATOM 468 O ALA A 50 10.490 -12.200 -8.840 1.00 0.00 O ATOM 469 CB ALA A 50 12.100 -10.130 -7.030 1.00 0.00 C ATOM 470 OXT ALA A 50 12.680 -12.320 -9.150 1.00 0.00 O ATOM 0 H ALA A 50 13.264 -11.656 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 50 10.974 -11.954 -6.492 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.291 -9.652 -7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.116 -9.751 -6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 50 13.051 -9.907 -7.514 1.00 0.00 H new TER 472 ALA A 50 CONECT 77 200 CONECT 154 309 CONECT 200 77 CONECT 309 154 CONECT 324 407 CONECT 407 324 END