USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 295 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 16-JUN-98 1BH7 TITLE A LOW ENERGY STRUCTURE FOR THE FINAL CYTOPLASMIC LOOP OF TITLE 2 BAND 3, NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: BAND 3; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FINAL CYTOPLASMIC LOOP; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS MEMBRANE PROTEIN, CYTOPLASMIC LOOP, ANION EXCHANGE PROTEIN EXPDTA SOLUTION NMR AUTHOR D.ASKIN,G.B.BLOOMBERG,E.J.CHAMBERS,M.J.A.TANNER REVDAT 3 24-FEB-09 1BH7 1 VERSN REVDAT 2 18-NOV-98 1BH7 3 ATOM SOURCE COMPND REMARK REVDAT 2 2 3 TITLE DBREF SEQADV JRNL REVDAT 2 3 3 EXPDTA REVDAT 1 04-NOV-98 1BH7 0 JRNL AUTH D.ASKIN,G.B.BLOOMBERG,E.J.CHAMBERS,M.J.TANNER JRNL TITL NMR SOLUTION STRUCTURE OF A CYTOPLASMIC SURFACE JRNL TITL 2 LOOP OF THE HUMAN RED CELL ANION TRANSPORTER, BAND JRNL TITL 3 3. JRNL REF BIOCHEMISTRY V. 37 11670 1998 JRNL REFN ISSN 0006-2960 JRNL PMID 9709005 JRNL DOI 10.1021/BI973158D REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 480 DISTANCE RESTRAINTS 10 DIHEDRAL REMARK 3 ANGLE RESTRAINTS 4 H-BONDING DISTANCE RESTRAINTS NO NOE REMARK 3 VIOLATIONS > 0.05NM NO TORSION ANGLE VIOLATIONS > 5 DEGREES REMARK 4 REMARK 4 1BH7 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) : 298 REMARK 210 PH : 3.5 REMARK 210 IONIC STRENGTH : 12MM REMARK 210 PRESSURE : ATMOSPHERIC ATM REMARK 210 SAMPLE CONTENTS : 30% TFE-D3/H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, HOHAHA REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : ALPHA 500MHZ REMARK 210 SPECTROMETER MANUFACTURER : JEOL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY AND REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 15 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AVERAGE STRUCTURE- ONLY THE REMARK 210 THREE STRUCTURED REGIONS REMARK 210 WITHIN THE PEPTIDE ARE GIVEN REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 2D SOLUTION-STATE NMR 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 LEU A 17 REMARK 465 VAL A 28 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 LEU A 11 47.20 -94.22 REMARK 500 ARG A 14 3.35 -69.80 REMARK 500 ILE A 15 -68.72 -134.98 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 ARG A 14 0.30 SIDE_CHAIN REMARK 500 ARG A 33 0.30 SIDE_CHAIN REMARK 500 ARG A 38 0.24 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1BH7 A 9 41 UNP P02730 B3AT_HUMAN 803 835 SEQRES 1 A 33 ILE GLN LEU PHE ASP ARG ILE LEU LEU LEU PHE LYS PRO SEQRES 2 A 33 PRO LYS TYR HIS PRO ASP VAL PRO TYR VAL LYS ARG VAL SEQRES 3 A 33 LYS THR TRP ARG MET HIS LEU HELIX 1 1 LYS A 35 MET A 39 1 5 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 32 LYS NZ :NH3+ -147:sc= 0.327 (180deg=0) USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0.413 USER MOD Single : A 10 GLN : amide:sc= -1.34 K(o=-1.3,f=-6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.974 K(o=-0.97,f=-4.4!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.372) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 9 30.577 6.099 -1.287 1.00 1.41 N ATOM 2 CA ILE A 9 30.757 5.344 -2.563 1.00 1.11 C ATOM 3 C ILE A 9 31.939 4.360 -2.464 1.00 0.81 C ATOM 4 O ILE A 9 32.893 4.443 -3.218 1.00 1.72 O ATOM 5 CB ILE A 9 31.022 6.357 -3.685 1.00 1.72 C ATOM 6 CG1 ILE A 9 32.237 7.222 -3.321 1.00 2.00 C ATOM 7 CG2 ILE A 9 29.800 7.261 -3.849 1.00 2.33 C ATOM 8 CD1 ILE A 9 32.943 7.700 -4.597 1.00 2.87 C ATOM 0 HA ILE A 9 29.857 4.765 -2.769 1.00 1.11 H new ATOM 0 HB ILE A 9 31.217 5.823 -4.615 1.00 1.72 H new ATOM 0 HG12 ILE A 9 31.919 8.080 -2.729 1.00 2.00 H new ATOM 0 HG13 ILE A 9 32.930 6.649 -2.705 1.00 2.00 H new ATOM 0 HG21 ILE A 9 29.985 7.982 -4.645 1.00 2.33 H new ATOM 0 HG22 ILE A 9 28.930 6.655 -4.103 1.00 2.33 H new ATOM 0 HG23 ILE A 9 29.612 7.792 -2.916 1.00 2.33 H new ATOM 0 HD11 ILE A 9 33.804 8.313 -4.329 1.00 2.87 H new ATOM 0 HD12 ILE A 9 33.277 6.837 -5.173 1.00 2.87 H new ATOM 0 HD13 ILE A 9 32.250 8.290 -5.197 1.00 2.87 H new ATOM 20 N GLN A 10 31.871 3.423 -1.553 1.00 0.62 N ATOM 21 CA GLN A 10 32.969 2.419 -1.402 1.00 1.14 C ATOM 22 C GLN A 10 32.334 1.043 -1.156 1.00 1.01 C ATOM 23 O GLN A 10 32.725 0.313 -0.265 1.00 1.89 O ATOM 24 CB GLN A 10 33.851 2.818 -0.206 1.00 1.79 C ATOM 25 CG GLN A 10 35.312 2.967 -0.649 1.00 2.49 C ATOM 26 CD GLN A 10 35.493 4.267 -1.442 1.00 3.04 C ATOM 27 OE1 GLN A 10 34.588 5.075 -1.529 1.00 3.33 O ATOM 28 NE2 GLN A 10 36.639 4.509 -2.026 1.00 3.76 N ATOM 0 H GLN A 10 31.095 3.309 -0.901 1.00 0.62 H new ATOM 0 HA GLN A 10 33.586 2.382 -2.300 1.00 1.14 H new ATOM 0 HB2 GLN A 10 33.495 3.756 0.220 1.00 1.79 H new ATOM 0 HB3 GLN A 10 33.776 2.064 0.577 1.00 1.79 H new ATOM 0 HG2 GLN A 10 35.966 2.970 0.223 1.00 2.49 H new ATOM 0 HG3 GLN A 10 35.603 2.114 -1.263 1.00 2.49 H new ATOM 0 HE21 GLN A 10 37.400 3.834 -1.955 1.00 3.76 H new ATOM 0 HE22 GLN A 10 36.771 5.373 -2.552 1.00 3.76 H new ATOM 37 N LEU A 11 31.334 0.706 -1.929 1.00 0.56 N ATOM 38 CA LEU A 11 30.627 -0.599 -1.744 1.00 0.55 C ATOM 39 C LEU A 11 31.231 -1.666 -2.675 1.00 0.55 C ATOM 40 O LEU A 11 30.516 -2.383 -3.351 1.00 0.76 O ATOM 41 CB LEU A 11 29.133 -0.422 -2.083 1.00 0.71 C ATOM 42 CG LEU A 11 28.567 0.868 -1.453 1.00 1.21 C ATOM 43 CD1 LEU A 11 27.485 1.446 -2.369 1.00 2.16 C ATOM 44 CD2 LEU A 11 27.956 0.558 -0.082 1.00 1.78 C ATOM 0 H LEU A 11 30.973 1.284 -2.688 1.00 0.56 H new ATOM 0 HA LEU A 11 30.740 -0.920 -0.709 1.00 0.55 H new ATOM 0 HB2 LEU A 11 29.004 -0.388 -3.165 1.00 0.71 H new ATOM 0 HB3 LEU A 11 28.571 -1.283 -1.722 1.00 0.71 H new ATOM 0 HG LEU A 11 29.374 1.590 -1.331 1.00 1.21 H new ATOM 0 HD11 LEU A 11 27.083 2.358 -1.927 1.00 2.16 H new ATOM 0 HD12 LEU A 11 27.917 1.675 -3.343 1.00 2.16 H new ATOM 0 HD13 LEU A 11 26.683 0.717 -2.490 1.00 2.16 H new ATOM 0 HD21 LEU A 11 27.559 1.474 0.355 1.00 1.78 H new ATOM 0 HD22 LEU A 11 27.151 -0.167 -0.198 1.00 1.78 H new ATOM 0 HD23 LEU A 11 28.723 0.146 0.574 1.00 1.78 H new ATOM 56 N PHE A 12 32.536 -1.776 -2.719 1.00 0.58 N ATOM 57 CA PHE A 12 33.175 -2.793 -3.612 1.00 0.63 C ATOM 58 C PHE A 12 33.385 -4.109 -2.849 1.00 0.50 C ATOM 59 O PHE A 12 32.980 -5.161 -3.295 1.00 0.65 O ATOM 60 CB PHE A 12 34.532 -2.260 -4.102 1.00 0.86 C ATOM 61 CG PHE A 12 34.610 -2.358 -5.613 1.00 1.33 C ATOM 62 CD1 PHE A 12 33.774 -1.565 -6.410 1.00 2.03 C ATOM 63 CD2 PHE A 12 35.511 -3.244 -6.215 1.00 2.23 C ATOM 64 CE1 PHE A 12 33.842 -1.658 -7.806 1.00 2.95 C ATOM 65 CE2 PHE A 12 35.577 -3.338 -7.611 1.00 3.08 C ATOM 66 CZ PHE A 12 34.743 -2.544 -8.406 1.00 3.30 C ATOM 0 H PHE A 12 33.186 -1.207 -2.176 1.00 0.58 H new ATOM 0 HA PHE A 12 32.523 -2.979 -4.465 1.00 0.63 H new ATOM 0 HB2 PHE A 12 34.660 -1.224 -3.789 1.00 0.86 H new ATOM 0 HB3 PHE A 12 35.342 -2.832 -3.649 1.00 0.86 H new ATOM 0 HD1 PHE A 12 33.077 -0.882 -5.948 1.00 2.03 H new ATOM 0 HD2 PHE A 12 36.156 -3.856 -5.602 1.00 2.23 H new ATOM 0 HE1 PHE A 12 33.198 -1.045 -8.420 1.00 2.95 H new ATOM 0 HE2 PHE A 12 36.272 -4.023 -8.074 1.00 3.08 H new ATOM 0 HZ PHE A 12 34.795 -2.615 -9.482 1.00 3.30 H new ATOM 76 N ASP A 13 34.029 -4.051 -1.714 1.00 0.49 N ATOM 77 CA ASP A 13 34.295 -5.292 -0.915 1.00 0.57 C ATOM 78 C ASP A 13 32.997 -6.015 -0.576 1.00 0.54 C ATOM 79 O ASP A 13 32.825 -7.190 -0.838 1.00 1.07 O ATOM 80 CB ASP A 13 34.947 -4.900 0.418 1.00 0.85 C ATOM 81 CG ASP A 13 35.758 -6.073 0.973 1.00 1.19 C ATOM 82 OD1 ASP A 13 35.163 -7.096 1.258 1.00 1.71 O ATOM 83 OD2 ASP A 13 36.956 -5.926 1.118 1.00 1.71 O ATOM 0 H ASP A 13 34.387 -3.191 -1.299 1.00 0.49 H new ATOM 0 HA ASP A 13 34.939 -5.940 -1.510 1.00 0.57 H new ATOM 0 HB2 ASP A 13 35.595 -4.036 0.274 1.00 0.85 H new ATOM 0 HB3 ASP A 13 34.180 -4.607 1.135 1.00 0.85 H new ATOM 88 N ARG A 14 32.121 -5.316 0.075 1.00 0.47 N ATOM 89 CA ARG A 14 30.842 -5.906 0.548 1.00 0.51 C ATOM 90 C ARG A 14 29.852 -6.247 -0.566 1.00 0.48 C ATOM 91 O ARG A 14 28.748 -6.678 -0.279 1.00 0.87 O ATOM 92 CB ARG A 14 30.220 -4.924 1.508 1.00 0.69 C ATOM 93 CG ARG A 14 30.021 -3.574 0.822 1.00 1.03 C ATOM 94 CD ARG A 14 28.550 -3.238 0.875 1.00 2.10 C ATOM 95 NE ARG A 14 28.211 -2.790 2.258 1.00 2.74 N ATOM 96 CZ ARG A 14 27.766 -1.583 2.479 1.00 3.34 C ATOM 97 NH1 ARG A 14 28.575 -0.559 2.406 1.00 3.97 N ATOM 98 NH2 ARG A 14 26.514 -1.404 2.796 1.00 3.74 N ATOM 0 H ARG A 14 32.240 -4.330 0.307 1.00 0.47 H new ATOM 0 HA ARG A 14 31.072 -6.860 1.022 1.00 0.51 H new ATOM 0 HB2 ARG A 14 29.262 -5.306 1.861 1.00 0.69 H new ATOM 0 HB3 ARG A 14 30.858 -4.805 2.383 1.00 0.69 H new ATOM 0 HG2 ARG A 14 30.607 -2.802 1.322 1.00 1.03 H new ATOM 0 HG3 ARG A 14 30.365 -3.617 -0.211 1.00 1.03 H new ATOM 0 HD2 ARG A 14 28.315 -2.454 0.156 1.00 2.10 H new ATOM 0 HD3 ARG A 14 27.953 -4.109 0.603 1.00 2.10 H new ATOM 0 HE ARG A 14 28.329 -3.435 3.040 1.00 2.74 H new ATOM 0 HH11 ARG A 14 29.558 -0.701 2.176 1.00 3.97 H new ATOM 0 HH12 ARG A 14 28.223 0.382 2.579 1.00 3.97 H new ATOM 0 HH21 ARG A 14 25.887 -2.205 2.870 1.00 3.74 H new ATOM 0 HH22 ARG A 14 26.161 -0.463 2.970 1.00 3.74 H new ATOM 112 N ILE A 15 30.199 -6.072 -1.811 1.00 0.44 N ATOM 113 CA ILE A 15 29.214 -6.409 -2.890 1.00 0.65 C ATOM 114 C ILE A 15 29.842 -7.202 -4.047 1.00 0.50 C ATOM 115 O ILE A 15 29.483 -8.342 -4.279 1.00 0.82 O ATOM 116 CB ILE A 15 28.605 -5.116 -3.450 1.00 1.07 C ATOM 117 CG1 ILE A 15 27.957 -4.315 -2.307 1.00 1.41 C ATOM 118 CG2 ILE A 15 27.548 -5.445 -4.520 1.00 1.48 C ATOM 119 CD1 ILE A 15 26.771 -5.087 -1.705 1.00 1.55 C ATOM 0 H ILE A 15 31.101 -5.718 -2.129 1.00 0.44 H new ATOM 0 HA ILE A 15 28.450 -7.039 -2.435 1.00 0.65 H new ATOM 0 HB ILE A 15 29.395 -4.521 -3.908 1.00 1.07 H new ATOM 0 HG12 ILE A 15 28.697 -4.114 -1.532 1.00 1.41 H new ATOM 0 HG13 ILE A 15 27.616 -3.349 -2.681 1.00 1.41 H new ATOM 0 HG21 ILE A 15 27.124 -4.519 -4.909 1.00 1.48 H new ATOM 0 HG22 ILE A 15 28.015 -6.001 -5.334 1.00 1.48 H new ATOM 0 HG23 ILE A 15 26.756 -6.048 -4.076 1.00 1.48 H new ATOM 0 HD11 ILE A 15 26.328 -4.502 -0.899 1.00 1.55 H new ATOM 0 HD12 ILE A 15 26.023 -5.265 -2.478 1.00 1.55 H new ATOM 0 HD13 ILE A 15 27.120 -6.042 -1.311 1.00 1.55 H new ATOM 131 N LEU A 16 30.705 -6.588 -4.825 1.00 0.57 N ATOM 132 CA LEU A 16 31.254 -7.293 -6.030 1.00 0.92 C ATOM 133 C LEU A 16 32.736 -7.664 -5.895 1.00 1.10 C ATOM 134 O LEU A 16 33.347 -8.062 -6.870 1.00 1.82 O ATOM 135 CB LEU A 16 31.047 -6.373 -7.254 1.00 1.59 C ATOM 136 CG LEU A 16 31.345 -7.097 -8.587 1.00 1.71 C ATOM 137 CD1 LEU A 16 30.612 -8.447 -8.664 1.00 2.11 C ATOM 138 CD2 LEU A 16 30.875 -6.207 -9.746 1.00 2.53 C ATOM 0 H LEU A 16 31.050 -5.639 -4.680 1.00 0.57 H new ATOM 0 HA LEU A 16 30.720 -8.236 -6.144 1.00 0.92 H new ATOM 0 HB2 LEU A 16 30.020 -6.008 -7.262 1.00 1.59 H new ATOM 0 HB3 LEU A 16 31.694 -5.501 -7.164 1.00 1.59 H new ATOM 0 HG LEU A 16 32.417 -7.284 -8.650 1.00 1.71 H new ATOM 0 HD11 LEU A 16 30.841 -8.932 -9.613 1.00 2.11 H new ATOM 0 HD12 LEU A 16 30.937 -9.085 -7.842 1.00 2.11 H new ATOM 0 HD13 LEU A 16 29.537 -8.282 -8.592 1.00 2.11 H new ATOM 0 HD21 LEU A 16 31.079 -6.706 -10.694 1.00 2.53 H new ATOM 0 HD22 LEU A 16 29.804 -6.026 -9.655 1.00 2.53 H new ATOM 0 HD23 LEU A 16 31.408 -5.257 -9.714 1.00 2.53 H new ATOM 150 N LEU A 18 40.552 11.323 -3.775 1.00 1.44 N ATOM 151 CA LEU A 18 41.105 12.715 -3.962 1.00 1.92 C ATOM 152 C LEU A 18 40.392 13.508 -5.087 1.00 1.61 C ATOM 153 O LEU A 18 39.456 14.242 -4.832 1.00 2.10 O ATOM 154 CB LEU A 18 42.610 12.623 -4.254 1.00 2.86 C ATOM 155 CG LEU A 18 43.365 12.301 -2.958 1.00 3.70 C ATOM 156 CD1 LEU A 18 44.560 11.391 -3.266 1.00 4.71 C ATOM 157 CD2 LEU A 18 43.870 13.601 -2.323 1.00 4.41 C ATOM 0 HA LEU A 18 40.926 13.264 -3.038 1.00 1.92 H new ATOM 0 HB2 LEU A 18 42.800 11.851 -4.999 1.00 2.86 H new ATOM 0 HB3 LEU A 18 42.968 13.564 -4.672 1.00 2.86 H new ATOM 0 HG LEU A 18 42.691 11.793 -2.268 1.00 3.70 H new ATOM 0 HD11 LEU A 18 45.093 11.165 -2.342 1.00 4.71 H new ATOM 0 HD12 LEU A 18 44.205 10.464 -3.716 1.00 4.71 H new ATOM 0 HD13 LEU A 18 45.233 11.896 -3.959 1.00 4.71 H new ATOM 0 HD21 LEU A 18 44.406 13.372 -1.402 1.00 4.41 H new ATOM 0 HD22 LEU A 18 44.540 14.108 -3.017 1.00 4.41 H new ATOM 0 HD23 LEU A 18 43.023 14.249 -2.098 1.00 4.41 H new ATOM 169 N PHE A 19 40.851 13.401 -6.317 1.00 1.69 N ATOM 170 CA PHE A 19 40.229 14.181 -7.435 1.00 1.79 C ATOM 171 C PHE A 19 39.226 13.325 -8.219 1.00 1.48 C ATOM 172 O PHE A 19 39.023 12.160 -7.935 1.00 2.07 O ATOM 173 CB PHE A 19 41.336 14.630 -8.392 1.00 2.36 C ATOM 174 CG PHE A 19 42.040 15.843 -7.832 1.00 2.93 C ATOM 175 CD1 PHE A 19 42.849 15.724 -6.696 1.00 3.46 C ATOM 176 CD2 PHE A 19 41.882 17.086 -8.453 1.00 3.54 C ATOM 177 CE1 PHE A 19 43.499 16.851 -6.178 1.00 4.26 C ATOM 178 CE2 PHE A 19 42.530 18.213 -7.936 1.00 4.33 C ATOM 179 CZ PHE A 19 43.340 18.096 -6.799 1.00 4.58 C ATOM 0 H PHE A 19 41.632 12.805 -6.592 1.00 1.69 H new ATOM 0 HA PHE A 19 39.702 15.035 -7.010 1.00 1.79 H new ATOM 0 HB2 PHE A 19 42.051 13.820 -8.540 1.00 2.36 H new ATOM 0 HB3 PHE A 19 40.912 14.864 -9.368 1.00 2.36 H new ATOM 0 HD1 PHE A 19 42.972 14.763 -6.219 1.00 3.46 H new ATOM 0 HD2 PHE A 19 41.260 17.176 -9.331 1.00 3.54 H new ATOM 0 HE1 PHE A 19 44.122 16.760 -5.301 1.00 4.26 H new ATOM 0 HE2 PHE A 19 42.406 19.174 -8.414 1.00 4.33 H new ATOM 0 HZ PHE A 19 43.842 18.966 -6.401 1.00 4.58 H new ATOM 189 N LYS A 20 38.614 13.908 -9.221 1.00 1.48 N ATOM 190 CA LYS A 20 37.638 13.158 -10.059 1.00 1.60 C ATOM 191 C LYS A 20 38.256 12.942 -11.455 1.00 1.22 C ATOM 192 O LYS A 20 38.851 13.854 -11.994 1.00 1.42 O ATOM 193 CB LYS A 20 36.347 13.979 -10.193 1.00 2.33 C ATOM 194 CG LYS A 20 35.124 13.091 -9.916 1.00 3.20 C ATOM 195 CD LYS A 20 34.256 13.728 -8.824 1.00 3.97 C ATOM 196 CE LYS A 20 33.653 15.043 -9.342 1.00 4.73 C ATOM 197 NZ LYS A 20 33.874 16.141 -8.348 1.00 5.62 N ATOM 0 H LYS A 20 38.753 14.881 -9.493 1.00 1.48 H new ATOM 0 HA LYS A 20 37.407 12.197 -9.599 1.00 1.60 H new ATOM 0 HB2 LYS A 20 36.365 14.815 -9.494 1.00 2.33 H new ATOM 0 HB3 LYS A 20 36.279 14.403 -11.195 1.00 2.33 H new ATOM 0 HG2 LYS A 20 34.541 12.964 -10.828 1.00 3.20 H new ATOM 0 HG3 LYS A 20 35.447 12.098 -9.603 1.00 3.20 H new ATOM 0 HD2 LYS A 20 33.461 13.042 -8.532 1.00 3.97 H new ATOM 0 HD3 LYS A 20 34.856 13.918 -7.934 1.00 3.97 H new ATOM 0 HE2 LYS A 20 34.108 15.309 -10.296 1.00 4.73 H new ATOM 0 HE3 LYS A 20 32.586 14.916 -9.523 1.00 4.73 H new ATOM 0 HZ1 LYS A 20 33.462 17.025 -8.710 1.00 5.62 H new ATOM 0 HZ2 LYS A 20 33.419 15.890 -7.447 1.00 5.62 H new ATOM 0 HZ3 LYS A 20 34.895 16.272 -8.196 1.00 5.62 H new ATOM 211 N PRO A 21 38.108 11.755 -12.009 1.00 1.19 N ATOM 212 CA PRO A 21 38.635 11.357 -13.359 1.00 1.15 C ATOM 213 C PRO A 21 37.587 11.653 -14.456 1.00 0.86 C ATOM 214 O PRO A 21 36.488 11.137 -14.397 1.00 1.17 O ATOM 215 CB PRO A 21 38.877 9.858 -13.262 1.00 1.77 C ATOM 216 CG PRO A 21 37.957 9.336 -12.178 1.00 2.11 C ATOM 217 CD PRO A 21 37.406 10.549 -11.433 1.00 1.79 C ATOM 0 HA PRO A 21 39.539 11.907 -13.621 1.00 1.15 H new ATOM 0 HB2 PRO A 21 38.668 9.370 -14.214 1.00 1.77 H new ATOM 0 HB3 PRO A 21 39.919 9.649 -13.019 1.00 1.77 H new ATOM 0 HG2 PRO A 21 37.147 8.749 -12.610 1.00 2.11 H new ATOM 0 HG3 PRO A 21 38.498 8.679 -11.497 1.00 2.11 H new ATOM 0 HD2 PRO A 21 36.327 10.628 -11.564 1.00 1.79 H new ATOM 0 HD3 PRO A 21 37.592 10.465 -10.362 1.00 1.79 H new ATOM 225 N PRO A 22 37.948 12.466 -15.434 1.00 1.04 N ATOM 226 CA PRO A 22 37.077 12.873 -16.592 1.00 1.46 C ATOM 227 C PRO A 22 37.179 11.855 -17.733 1.00 1.25 C ATOM 228 O PRO A 22 36.314 11.783 -18.586 1.00 1.71 O ATOM 229 CB PRO A 22 37.609 14.221 -17.054 1.00 2.15 C ATOM 230 CG PRO A 22 39.056 14.290 -16.613 1.00 2.19 C ATOM 231 CD PRO A 22 39.278 13.158 -15.606 1.00 1.57 C ATOM 0 HA PRO A 22 36.029 12.924 -16.298 1.00 1.46 H new ATOM 0 HB2 PRO A 22 37.529 14.319 -18.137 1.00 2.15 H new ATOM 0 HB3 PRO A 22 37.032 15.036 -16.617 1.00 2.15 H new ATOM 0 HG2 PRO A 22 39.724 14.181 -17.467 1.00 2.19 H new ATOM 0 HG3 PRO A 22 39.274 15.257 -16.159 1.00 2.19 H new ATOM 0 HD2 PRO A 22 40.034 12.461 -15.968 1.00 1.57 H new ATOM 0 HD3 PRO A 22 39.636 13.551 -14.654 1.00 1.57 H new ATOM 239 N LYS A 23 38.230 11.080 -17.760 1.00 0.82 N ATOM 240 CA LYS A 23 38.400 10.081 -18.850 1.00 0.94 C ATOM 241 C LYS A 23 37.517 8.863 -18.576 1.00 1.05 C ATOM 242 O LYS A 23 36.811 8.388 -19.446 1.00 1.85 O ATOM 243 CB LYS A 23 39.866 9.643 -18.889 1.00 1.29 C ATOM 244 CG LYS A 23 40.095 8.664 -20.051 1.00 1.63 C ATOM 245 CD LYS A 23 41.165 9.224 -20.989 1.00 2.17 C ATOM 246 CE LYS A 23 41.588 8.154 -21.997 1.00 2.84 C ATOM 247 NZ LYS A 23 42.640 8.716 -22.892 1.00 3.65 N ATOM 0 H LYS A 23 38.981 11.097 -17.070 1.00 0.82 H new ATOM 0 HA LYS A 23 38.113 10.524 -19.804 1.00 0.94 H new ATOM 0 HB2 LYS A 23 40.511 10.514 -19.005 1.00 1.29 H new ATOM 0 HB3 LYS A 23 40.137 9.169 -17.946 1.00 1.29 H new ATOM 0 HG2 LYS A 23 40.406 7.693 -19.666 1.00 1.63 H new ATOM 0 HG3 LYS A 23 39.165 8.507 -20.597 1.00 1.63 H new ATOM 0 HD2 LYS A 23 40.779 10.098 -21.514 1.00 2.17 H new ATOM 0 HD3 LYS A 23 42.029 9.554 -20.413 1.00 2.17 H new ATOM 0 HE2 LYS A 23 41.968 7.275 -21.476 1.00 2.84 H new ATOM 0 HE3 LYS A 23 40.729 7.830 -22.584 1.00 2.84 H new ATOM 0 HZ1 LYS A 23 42.932 7.993 -23.580 1.00 3.65 H new ATOM 0 HZ2 LYS A 23 42.261 9.542 -23.397 1.00 3.65 H new ATOM 0 HZ3 LYS A 23 43.461 9.005 -22.323 1.00 3.65 H new ATOM 261 N TYR A 24 37.568 8.353 -17.378 1.00 1.14 N ATOM 262 CA TYR A 24 36.756 7.158 -17.029 1.00 1.50 C ATOM 263 C TYR A 24 35.683 7.534 -16.007 1.00 1.09 C ATOM 264 O TYR A 24 35.685 8.611 -15.444 1.00 1.72 O ATOM 265 CB TYR A 24 37.673 6.100 -16.400 1.00 2.67 C ATOM 266 CG TYR A 24 38.477 5.414 -17.476 1.00 3.38 C ATOM 267 CD1 TYR A 24 39.674 5.986 -17.929 1.00 4.07 C ATOM 268 CD2 TYR A 24 38.028 4.204 -18.016 1.00 3.95 C ATOM 269 CE1 TYR A 24 40.415 5.349 -18.930 1.00 5.07 C ATOM 270 CE2 TYR A 24 38.770 3.567 -19.017 1.00 5.02 C ATOM 271 CZ TYR A 24 39.965 4.139 -19.473 1.00 5.49 C ATOM 272 OH TYR A 24 40.696 3.515 -20.461 1.00 6.67 O ATOM 0 H TYR A 24 38.144 8.718 -16.619 1.00 1.14 H new ATOM 0 HA TYR A 24 36.283 6.772 -17.932 1.00 1.50 H new ATOM 0 HB2 TYR A 24 38.341 6.568 -15.677 1.00 2.67 H new ATOM 0 HB3 TYR A 24 37.078 5.367 -15.855 1.00 2.67 H new ATOM 0 HD1 TYR A 24 40.023 6.916 -17.506 1.00 4.07 H new ATOM 0 HD2 TYR A 24 37.109 3.762 -17.660 1.00 3.95 H new ATOM 0 HE1 TYR A 24 41.335 5.791 -19.284 1.00 5.07 H new ATOM 0 HE2 TYR A 24 38.422 2.635 -19.438 1.00 5.02 H new ATOM 0 HH TYR A 24 40.246 2.686 -20.727 1.00 6.67 H new ATOM 282 N HIS A 25 34.805 6.613 -15.729 1.00 1.09 N ATOM 283 CA HIS A 25 33.745 6.830 -14.700 1.00 1.37 C ATOM 284 C HIS A 25 33.753 5.577 -13.812 1.00 1.27 C ATOM 285 O HIS A 25 32.862 4.754 -13.892 1.00 1.66 O ATOM 286 CB HIS A 25 32.366 7.020 -15.364 1.00 2.30 C ATOM 287 CG HIS A 25 32.134 6.029 -16.489 1.00 3.00 C ATOM 288 ND1 HIS A 25 32.775 4.798 -16.572 1.00 3.72 N ATOM 289 CD2 HIS A 25 31.295 6.073 -17.578 1.00 3.66 C ATOM 290 CE1 HIS A 25 32.307 4.172 -17.664 1.00 4.47 C ATOM 291 NE2 HIS A 25 31.406 4.904 -18.312 1.00 4.49 N ATOM 0 H HIS A 25 34.775 5.699 -16.180 1.00 1.09 H new ATOM 0 HA HIS A 25 33.938 7.731 -14.118 1.00 1.37 H new ATOM 0 HB2 HIS A 25 31.584 6.906 -14.614 1.00 2.30 H new ATOM 0 HB3 HIS A 25 32.288 8.035 -15.754 1.00 2.30 H new ATOM 0 HD2 HIS A 25 30.644 6.899 -17.825 1.00 3.66 H new ATOM 0 HE1 HIS A 25 32.625 3.189 -17.979 1.00 4.47 H new ATOM 0 HE2 HIS A 25 30.905 4.658 -19.166 1.00 4.49 H new ATOM 299 N PRO A 26 34.815 5.424 -13.048 1.00 1.84 N ATOM 300 CA PRO A 26 35.093 4.233 -12.188 1.00 2.37 C ATOM 301 C PRO A 26 34.424 4.292 -10.823 1.00 2.00 C ATOM 302 O PRO A 26 34.946 4.871 -9.886 1.00 2.53 O ATOM 303 CB PRO A 26 36.606 4.200 -12.016 1.00 3.62 C ATOM 304 CG PRO A 26 37.096 5.617 -12.214 1.00 3.87 C ATOM 305 CD PRO A 26 35.952 6.401 -12.848 1.00 2.82 C ATOM 0 HA PRO A 26 34.690 3.340 -12.665 1.00 2.37 H new ATOM 0 HB2 PRO A 26 36.875 3.832 -11.026 1.00 3.62 H new ATOM 0 HB3 PRO A 26 37.064 3.527 -12.741 1.00 3.62 H new ATOM 0 HG2 PRO A 26 37.386 6.061 -11.262 1.00 3.87 H new ATOM 0 HG3 PRO A 26 37.977 5.634 -12.856 1.00 3.87 H new ATOM 0 HD2 PRO A 26 35.645 7.226 -12.205 1.00 2.82 H new ATOM 0 HD3 PRO A 26 36.261 6.836 -13.799 1.00 2.82 H new ATOM 313 N ASP A 27 33.331 3.590 -10.678 1.00 1.70 N ATOM 314 CA ASP A 27 32.686 3.481 -9.349 1.00 1.93 C ATOM 315 C ASP A 27 33.561 2.447 -8.659 1.00 1.79 C ATOM 316 O ASP A 27 33.472 1.278 -8.942 1.00 2.18 O ATOM 317 CB ASP A 27 31.248 2.973 -9.499 1.00 2.79 C ATOM 318 CG ASP A 27 30.322 4.141 -9.851 1.00 3.39 C ATOM 319 OD1 ASP A 27 30.181 4.426 -11.029 1.00 3.74 O ATOM 320 OD2 ASP A 27 29.768 4.730 -8.937 1.00 3.99 O ATOM 0 H ASP A 27 32.860 3.087 -11.430 1.00 1.70 H new ATOM 0 HA ASP A 27 32.613 4.423 -8.806 1.00 1.93 H new ATOM 0 HB2 ASP A 27 31.200 2.211 -10.277 1.00 2.79 H new ATOM 0 HB3 ASP A 27 30.920 2.503 -8.572 1.00 2.79 H new ATOM 325 N PRO A 29 39.142 3.797 -7.501 1.00 1.70 N ATOM 326 CA PRO A 29 40.249 4.727 -7.125 1.00 1.78 C ATOM 327 C PRO A 29 41.569 4.190 -7.690 1.00 1.50 C ATOM 328 O PRO A 29 41.992 3.092 -7.391 1.00 2.05 O ATOM 329 CB PRO A 29 40.263 4.768 -5.605 1.00 2.43 C ATOM 330 CG PRO A 29 39.613 3.491 -5.129 1.00 2.57 C ATOM 331 CD PRO A 29 38.950 2.843 -6.346 1.00 2.27 C ATOM 0 HA PRO A 29 40.112 5.731 -7.528 1.00 1.78 H new ATOM 0 HB2 PRO A 29 41.283 4.846 -5.230 1.00 2.43 H new ATOM 0 HB3 PRO A 29 39.721 5.639 -5.237 1.00 2.43 H new ATOM 0 HG2 PRO A 29 40.354 2.821 -4.692 1.00 2.57 H new ATOM 0 HG3 PRO A 29 38.875 3.700 -4.354 1.00 2.57 H new ATOM 0 HD2 PRO A 29 39.402 1.875 -6.564 1.00 2.27 H new ATOM 0 HD3 PRO A 29 37.890 2.666 -6.162 1.00 2.27 H new ATOM 339 N TYR A 30 42.177 4.959 -8.544 1.00 1.51 N ATOM 340 CA TYR A 30 43.448 4.562 -9.230 1.00 1.61 C ATOM 341 C TYR A 30 44.439 3.775 -8.350 1.00 1.43 C ATOM 342 O TYR A 30 45.027 2.811 -8.811 1.00 1.75 O ATOM 343 CB TYR A 30 44.139 5.851 -9.729 1.00 2.35 C ATOM 344 CG TYR A 30 45.463 5.549 -10.432 1.00 2.76 C ATOM 345 CD1 TYR A 30 45.702 4.288 -11.010 1.00 3.21 C ATOM 346 CD2 TYR A 30 46.458 6.535 -10.494 1.00 3.37 C ATOM 347 CE1 TYR A 30 46.915 4.018 -11.642 1.00 3.90 C ATOM 348 CE2 TYR A 30 47.676 6.263 -11.130 1.00 4.11 C ATOM 349 CZ TYR A 30 47.904 5.004 -11.703 1.00 4.25 C ATOM 350 OH TYR A 30 49.105 4.736 -12.328 1.00 5.13 O ATOM 0 H TYR A 30 41.836 5.883 -8.809 1.00 1.51 H new ATOM 0 HA TYR A 30 43.171 3.887 -10.040 1.00 1.61 H new ATOM 0 HB2 TYR A 30 43.475 6.377 -10.415 1.00 2.35 H new ATOM 0 HB3 TYR A 30 44.319 6.517 -8.885 1.00 2.35 H new ATOM 0 HD1 TYR A 30 44.940 3.524 -10.964 1.00 3.21 H new ATOM 0 HD2 TYR A 30 46.285 7.505 -10.051 1.00 3.37 H new ATOM 0 HE1 TYR A 30 47.090 3.048 -12.084 1.00 3.90 H new ATOM 0 HE2 TYR A 30 48.441 7.024 -11.179 1.00 4.11 H new ATOM 0 HH TYR A 30 49.681 5.528 -12.283 1.00 5.13 H new ATOM 360 N VAL A 31 44.699 4.207 -7.148 1.00 1.57 N ATOM 361 CA VAL A 31 45.744 3.505 -6.326 1.00 1.66 C ATOM 362 C VAL A 31 45.182 2.741 -5.133 1.00 1.14 C ATOM 363 O VAL A 31 45.083 3.254 -4.036 1.00 1.42 O ATOM 364 CB VAL A 31 46.764 4.527 -5.825 1.00 2.36 C ATOM 365 CG1 VAL A 31 47.640 4.984 -6.991 1.00 3.08 C ATOM 366 CG2 VAL A 31 46.030 5.734 -5.239 1.00 2.61 C ATOM 0 H VAL A 31 44.246 5.002 -6.698 1.00 1.57 H new ATOM 0 HA VAL A 31 46.205 2.767 -6.982 1.00 1.66 H new ATOM 0 HB VAL A 31 47.388 4.071 -5.056 1.00 2.36 H new ATOM 0 HG11 VAL A 31 48.368 5.713 -6.635 1.00 3.08 H new ATOM 0 HG12 VAL A 31 48.163 4.125 -7.412 1.00 3.08 H new ATOM 0 HG13 VAL A 31 47.015 5.440 -7.759 1.00 3.08 H new ATOM 0 HG21 VAL A 31 46.757 6.463 -4.881 1.00 2.61 H new ATOM 0 HG22 VAL A 31 45.407 6.190 -6.009 1.00 2.61 H new ATOM 0 HG23 VAL A 31 45.402 5.410 -4.409 1.00 2.61 H new ATOM 376 N LYS A 32 44.902 1.487 -5.337 1.00 0.92 N ATOM 377 CA LYS A 32 44.440 0.611 -4.215 1.00 1.07 C ATOM 378 C LYS A 32 45.465 -0.519 -3.993 1.00 1.16 C ATOM 379 O LYS A 32 45.292 -1.360 -3.131 1.00 1.55 O ATOM 380 CB LYS A 32 43.105 -0.013 -4.526 1.00 1.42 C ATOM 381 CG LYS A 32 42.018 1.035 -4.301 1.00 1.95 C ATOM 382 CD LYS A 32 40.645 0.369 -4.310 1.00 2.66 C ATOM 383 CE LYS A 32 40.107 0.242 -2.885 1.00 3.23 C ATOM 384 NZ LYS A 32 40.338 -1.145 -2.417 1.00 4.05 N ATOM 0 H LYS A 32 44.973 1.021 -6.242 1.00 0.92 H new ATOM 0 HA LYS A 32 44.344 1.229 -3.322 1.00 1.07 H new ATOM 0 HB2 LYS A 32 43.083 -0.367 -5.557 1.00 1.42 H new ATOM 0 HB3 LYS A 32 42.934 -0.880 -3.888 1.00 1.42 H new ATOM 0 HG2 LYS A 32 42.180 1.541 -3.349 1.00 1.95 H new ATOM 0 HG3 LYS A 32 42.068 1.796 -5.080 1.00 1.95 H new ATOM 0 HD2 LYS A 32 39.953 0.954 -4.916 1.00 2.66 H new ATOM 0 HD3 LYS A 32 40.715 -0.617 -4.769 1.00 2.66 H new ATOM 0 HE2 LYS A 32 40.607 0.952 -2.227 1.00 3.23 H new ATOM 0 HE3 LYS A 32 39.043 0.478 -2.859 1.00 3.23 H new ATOM 0 HZ1 LYS A 32 39.567 -1.429 -1.779 1.00 4.05 H new ATOM 0 HZ2 LYS A 32 40.365 -1.787 -3.235 1.00 4.05 H new ATOM 0 HZ3 LYS A 32 41.244 -1.194 -1.909 1.00 4.05 H new ATOM 398 N ARG A 33 46.526 -0.557 -4.780 1.00 1.09 N ATOM 399 CA ARG A 33 47.562 -1.639 -4.639 1.00 1.43 C ATOM 400 C ARG A 33 48.053 -1.730 -3.200 1.00 1.26 C ATOM 401 O ARG A 33 48.488 -2.775 -2.751 1.00 1.69 O ATOM 402 CB ARG A 33 48.791 -1.354 -5.536 1.00 1.91 C ATOM 403 CG ARG A 33 49.089 0.159 -5.631 1.00 2.20 C ATOM 404 CD ARG A 33 48.808 0.662 -7.055 1.00 3.13 C ATOM 405 NE ARG A 33 50.086 1.086 -7.694 1.00 3.75 N ATOM 406 CZ ARG A 33 50.991 0.196 -7.992 1.00 4.28 C ATOM 407 NH1 ARG A 33 50.775 -0.654 -8.956 1.00 4.52 N ATOM 408 NH2 ARG A 33 52.113 0.151 -7.329 1.00 4.98 N ATOM 0 H ARG A 33 46.717 0.121 -5.518 1.00 1.09 H new ATOM 0 HA ARG A 33 47.088 -2.573 -4.940 1.00 1.43 H new ATOM 0 HB2 ARG A 33 49.662 -1.872 -5.135 1.00 1.91 H new ATOM 0 HB3 ARG A 33 48.614 -1.754 -6.534 1.00 1.91 H new ATOM 0 HG2 ARG A 33 48.474 0.705 -4.916 1.00 2.20 H new ATOM 0 HG3 ARG A 33 50.129 0.350 -5.368 1.00 2.20 H new ATOM 0 HD2 ARG A 33 48.338 -0.126 -7.644 1.00 3.13 H new ATOM 0 HD3 ARG A 33 48.109 1.498 -7.026 1.00 3.13 H new ATOM 0 HE ARG A 33 50.252 2.071 -7.898 1.00 3.75 H new ATOM 0 HH11 ARG A 33 49.898 -0.623 -9.477 1.00 4.52 H new ATOM 0 HH12 ARG A 33 51.482 -1.351 -9.190 1.00 4.52 H new ATOM 0 HH21 ARG A 33 52.286 0.814 -6.573 1.00 4.98 H new ATOM 0 HH22 ARG A 33 52.818 -0.547 -7.566 1.00 4.98 H new ATOM 422 N VAL A 34 48.018 -0.640 -2.493 1.00 0.96 N ATOM 423 CA VAL A 34 48.519 -0.647 -1.098 1.00 1.32 C ATOM 424 C VAL A 34 47.503 -0.003 -0.152 1.00 1.22 C ATOM 425 O VAL A 34 47.832 0.275 0.988 1.00 1.48 O ATOM 426 CB VAL A 34 49.856 0.119 -1.030 1.00 2.00 C ATOM 427 CG1 VAL A 34 50.973 -0.742 -1.631 1.00 2.52 C ATOM 428 CG2 VAL A 34 49.763 1.440 -1.815 1.00 2.30 C ATOM 0 H VAL A 34 47.663 0.257 -2.823 1.00 0.96 H new ATOM 0 HA VAL A 34 48.670 -1.680 -0.786 1.00 1.32 H new ATOM 0 HB VAL A 34 50.075 0.340 0.015 1.00 2.00 H new ATOM 0 HG11 VAL A 34 51.917 -0.199 -1.582 1.00 2.52 H new ATOM 0 HG12 VAL A 34 51.059 -1.671 -1.068 1.00 2.52 H new ATOM 0 HG13 VAL A 34 50.738 -0.969 -2.671 1.00 2.52 H new ATOM 0 HG21 VAL A 34 50.716 1.966 -1.756 1.00 2.30 H new ATOM 0 HG22 VAL A 34 49.530 1.228 -2.858 1.00 2.30 H new ATOM 0 HG23 VAL A 34 48.977 2.063 -1.388 1.00 2.30 H new ATOM 438 N LYS A 35 46.270 0.233 -0.579 1.00 1.13 N ATOM 439 CA LYS A 35 45.302 0.853 0.380 1.00 1.41 C ATOM 440 C LYS A 35 44.626 -0.253 1.200 1.00 1.24 C ATOM 441 O LYS A 35 44.654 -0.235 2.416 1.00 1.32 O ATOM 442 CB LYS A 35 44.244 1.690 -0.367 1.00 1.93 C ATOM 443 CG LYS A 35 44.312 3.161 0.097 1.00 2.75 C ATOM 444 CD LYS A 35 44.786 4.058 -1.053 1.00 3.47 C ATOM 445 CE LYS A 35 45.552 5.261 -0.487 1.00 4.10 C ATOM 446 NZ LYS A 35 44.745 5.925 0.579 1.00 4.68 N ATOM 0 H LYS A 35 45.912 0.030 -1.512 1.00 1.13 H new ATOM 0 HA LYS A 35 45.845 1.523 1.047 1.00 1.41 H new ATOM 0 HB2 LYS A 35 44.414 1.631 -1.442 1.00 1.93 H new ATOM 0 HB3 LYS A 35 43.249 1.286 -0.179 1.00 1.93 H new ATOM 0 HG2 LYS A 35 43.331 3.487 0.441 1.00 2.75 H new ATOM 0 HG3 LYS A 35 44.993 3.252 0.943 1.00 2.75 H new ATOM 0 HD2 LYS A 35 45.427 3.492 -1.729 1.00 3.47 H new ATOM 0 HD3 LYS A 35 43.931 4.400 -1.636 1.00 3.47 H new ATOM 0 HE2 LYS A 35 46.509 4.934 -0.080 1.00 4.10 H new ATOM 0 HE3 LYS A 35 45.771 5.971 -1.284 1.00 4.10 H new ATOM 0 HZ1 LYS A 35 45.098 6.892 0.730 1.00 4.68 H new ATOM 0 HZ2 LYS A 35 43.748 5.962 0.287 1.00 4.68 H new ATOM 0 HZ3 LYS A 35 44.827 5.384 1.464 1.00 4.68 H new ATOM 460 N THR A 36 44.024 -1.212 0.543 1.00 1.39 N ATOM 461 CA THR A 36 43.338 -2.321 1.278 1.00 1.73 C ATOM 462 C THR A 36 44.326 -3.072 2.170 1.00 1.50 C ATOM 463 O THR A 36 43.975 -3.519 3.246 1.00 2.03 O ATOM 464 CB THR A 36 42.738 -3.306 0.277 1.00 2.47 C ATOM 465 OG1 THR A 36 42.324 -2.600 -0.873 1.00 2.94 O ATOM 466 CG2 THR A 36 41.531 -4.011 0.899 1.00 3.03 C ATOM 0 H THR A 36 43.977 -1.276 -0.474 1.00 1.39 H new ATOM 0 HA THR A 36 42.554 -1.886 1.898 1.00 1.73 H new ATOM 0 HB THR A 36 43.488 -4.050 0.008 1.00 2.47 H new ATOM 0 HG1 THR A 36 41.939 -3.227 -1.521 1.00 2.94 H new ATOM 0 HG21 THR A 36 41.108 -4.712 0.179 1.00 3.03 H new ATOM 0 HG22 THR A 36 41.846 -4.553 1.791 1.00 3.03 H new ATOM 0 HG23 THR A 36 40.778 -3.271 1.171 1.00 3.03 H new ATOM 474 N TRP A 37 45.548 -3.231 1.731 1.00 1.26 N ATOM 475 CA TRP A 37 46.546 -3.971 2.558 1.00 1.62 C ATOM 476 C TRP A 37 46.777 -3.223 3.877 1.00 1.32 C ATOM 477 O TRP A 37 46.837 -3.825 4.933 1.00 1.90 O ATOM 478 CB TRP A 37 47.867 -4.097 1.785 1.00 2.29 C ATOM 479 CG TRP A 37 48.518 -5.402 2.125 1.00 3.01 C ATOM 480 CD1 TRP A 37 48.620 -6.469 1.297 1.00 3.87 C ATOM 481 CD2 TRP A 37 49.155 -5.794 3.372 1.00 3.29 C ATOM 482 NE1 TRP A 37 49.274 -7.492 1.965 1.00 4.56 N ATOM 483 CE2 TRP A 37 49.620 -7.120 3.250 1.00 4.18 C ATOM 484 CE3 TRP A 37 49.367 -5.134 4.590 1.00 3.17 C ATOM 485 CZ2 TRP A 37 50.275 -7.758 4.305 1.00 4.66 C ATOM 486 CZ3 TRP A 37 50.030 -5.787 5.644 1.00 3.73 C ATOM 487 CH2 TRP A 37 50.477 -7.090 5.498 1.00 4.35 C ATOM 0 H TRP A 37 45.897 -2.881 0.838 1.00 1.26 H new ATOM 0 HA TRP A 37 46.167 -4.969 2.777 1.00 1.62 H new ATOM 0 HB2 TRP A 37 47.681 -4.039 0.713 1.00 2.29 H new ATOM 0 HB3 TRP A 37 48.530 -3.270 2.039 1.00 2.29 H new ATOM 0 HD1 TRP A 37 48.252 -6.515 0.283 1.00 3.87 H new ATOM 0 HE1 TRP A 37 49.475 -8.406 1.559 1.00 4.56 H new ATOM 0 HE3 TRP A 37 49.020 -4.120 4.720 1.00 3.17 H new ATOM 0 HZ2 TRP A 37 50.624 -8.773 4.189 1.00 4.66 H new ATOM 0 HZ3 TRP A 37 50.192 -5.267 6.577 1.00 3.73 H new ATOM 0 HH2 TRP A 37 50.983 -7.583 6.315 1.00 4.35 H new ATOM 498 N ARG A 38 46.900 -1.917 3.826 1.00 1.03 N ATOM 499 CA ARG A 38 47.129 -1.131 5.080 1.00 1.44 C ATOM 500 C ARG A 38 45.840 -1.056 5.913 1.00 1.30 C ATOM 501 O ARG A 38 45.878 -0.705 7.079 1.00 1.73 O ATOM 502 CB ARG A 38 47.600 0.287 4.721 1.00 2.36 C ATOM 503 CG ARG A 38 48.852 0.650 5.539 1.00 3.22 C ATOM 504 CD ARG A 38 49.893 1.291 4.618 1.00 4.01 C ATOM 505 NE ARG A 38 49.283 2.454 3.920 1.00 4.97 N ATOM 506 CZ ARG A 38 49.873 2.986 2.882 1.00 5.85 C ATOM 507 NH1 ARG A 38 50.267 2.229 1.894 1.00 6.71 N ATOM 508 NH2 ARG A 38 50.075 4.277 2.834 1.00 6.12 N ATOM 0 H ARG A 38 46.852 -1.363 2.971 1.00 1.03 H new ATOM 0 HA ARG A 38 47.896 -1.631 5.672 1.00 1.44 H new ATOM 0 HB2 ARG A 38 47.822 0.346 3.656 1.00 2.36 H new ATOM 0 HB3 ARG A 38 46.804 1.005 4.921 1.00 2.36 H new ATOM 0 HG2 ARG A 38 48.588 1.338 6.342 1.00 3.22 H new ATOM 0 HG3 ARG A 38 49.265 -0.243 6.007 1.00 3.22 H new ATOM 0 HD2 ARG A 38 50.758 1.613 5.197 1.00 4.01 H new ATOM 0 HD3 ARG A 38 50.250 0.562 3.890 1.00 4.01 H new ATOM 0 HE ARG A 38 48.399 2.839 4.253 1.00 4.97 H new ATOM 0 HH11 ARG A 38 50.115 1.221 1.931 1.00 6.71 H new ATOM 0 HH12 ARG A 38 50.727 2.645 1.085 1.00 6.71 H new ATOM 0 HH21 ARG A 38 49.772 4.870 3.607 1.00 6.12 H new ATOM 0 HH22 ARG A 38 50.535 4.691 2.024 1.00 6.12 H new ATOM 522 N MET A 39 44.707 -1.378 5.335 1.00 1.34 N ATOM 523 CA MET A 39 43.428 -1.327 6.104 1.00 2.11 C ATOM 524 C MET A 39 43.427 -2.429 7.155 1.00 2.06 C ATOM 525 O MET A 39 42.826 -2.291 8.205 1.00 2.65 O ATOM 526 CB MET A 39 42.249 -1.539 5.150 1.00 2.80 C ATOM 527 CG MET A 39 41.763 -0.190 4.609 1.00 3.49 C ATOM 528 SD MET A 39 40.291 -0.447 3.584 1.00 4.09 S ATOM 529 CE MET A 39 39.577 1.206 3.763 1.00 4.73 C ATOM 0 H MET A 39 44.615 -1.674 4.363 1.00 1.34 H new ATOM 0 HA MET A 39 43.335 -0.355 6.589 1.00 2.11 H new ATOM 0 HB2 MET A 39 42.550 -2.184 4.324 1.00 2.80 H new ATOM 0 HB3 MET A 39 41.436 -2.046 5.670 1.00 2.80 H new ATOM 0 HG2 MET A 39 41.532 0.483 5.434 1.00 3.49 H new ATOM 0 HG3 MET A 39 42.550 0.284 4.022 1.00 3.49 H new ATOM 0 HE1 MET A 39 38.646 1.263 3.199 1.00 4.73 H new ATOM 0 HE2 MET A 39 39.376 1.403 4.816 1.00 4.73 H new ATOM 0 HE3 MET A 39 40.278 1.948 3.382 1.00 4.73 H new ATOM 539 N HIS A 40 44.112 -3.515 6.894 1.00 1.79 N ATOM 540 CA HIS A 40 44.166 -4.618 7.894 1.00 2.33 C ATOM 541 C HIS A 40 45.341 -4.395 8.851 1.00 1.97 C ATOM 542 O HIS A 40 45.733 -5.293 9.572 1.00 2.53 O ATOM 543 CB HIS A 40 44.328 -5.962 7.183 1.00 3.13 C ATOM 544 CG HIS A 40 42.994 -6.648 7.110 1.00 3.86 C ATOM 545 ND1 HIS A 40 42.874 -8.022 7.033 1.00 4.48 N ATOM 546 CD2 HIS A 40 41.711 -6.160 7.110 1.00 4.51 C ATOM 547 CE1 HIS A 40 41.561 -8.307 6.989 1.00 5.30 C ATOM 548 NE2 HIS A 40 40.809 -7.209 7.034 1.00 5.35 N ATOM 0 H HIS A 40 44.634 -3.682 6.034 1.00 1.79 H new ATOM 0 HA HIS A 40 43.236 -4.626 8.462 1.00 2.33 H new ATOM 0 HB2 HIS A 40 44.727 -5.810 6.180 1.00 3.13 H new ATOM 0 HB3 HIS A 40 45.042 -6.587 7.719 1.00 3.13 H new ATOM 0 HD2 HIS A 40 41.444 -5.115 7.162 1.00 4.51 H new ATOM 0 HE1 HIS A 40 41.163 -9.309 6.925 1.00 5.30 H new ATOM 0 HE2 HIS A 40 39.791 -7.152 7.016 1.00 5.35 H new ATOM 556 N LEU A 41 45.874 -3.199 8.897 1.00 1.54 N ATOM 557 CA LEU A 41 46.979 -2.906 9.836 1.00 2.06 C ATOM 558 C LEU A 41 46.549 -1.704 10.684 1.00 2.44 C ATOM 559 O LEU A 41 47.372 -0.982 11.207 1.00 3.14 O ATOM 560 CB LEU A 41 48.269 -2.549 9.082 1.00 2.62 C ATOM 561 CG LEU A 41 48.505 -3.460 7.864 1.00 2.79 C ATOM 562 CD1 LEU A 41 49.859 -3.080 7.244 1.00 3.80 C ATOM 563 CD2 LEU A 41 48.541 -4.944 8.279 1.00 3.26 C ATOM 0 H LEU A 41 45.583 -2.413 8.316 1.00 1.54 H new ATOM 0 HA LEU A 41 47.180 -3.784 10.450 1.00 2.06 H new ATOM 0 HB2 LEU A 41 48.219 -1.511 8.752 1.00 2.62 H new ATOM 0 HB3 LEU A 41 49.118 -2.627 9.761 1.00 2.62 H new ATOM 0 HG LEU A 41 47.691 -3.326 7.152 1.00 2.79 H new ATOM 0 HD11 LEU A 41 50.052 -3.711 6.377 1.00 3.80 H new ATOM 0 HD12 LEU A 41 49.837 -2.035 6.934 1.00 3.80 H new ATOM 0 HD13 LEU A 41 50.650 -3.224 7.981 1.00 3.80 H new ATOM 0 HD21 LEU A 41 48.709 -5.564 7.398 1.00 3.26 H new ATOM 0 HD22 LEU A 41 49.348 -5.102 8.994 1.00 3.26 H new ATOM 0 HD23 LEU A 41 47.591 -5.216 8.739 1.00 3.26 H new TER 575 LEU A 41 END