USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 300 hydrogens (4 hets) 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 NoAdj-H: A 1 SIN HO2 : A 1 SIN O2 : A 1 SIN C1 :(short bond) USER MOD Set 1.1: A 6 MET CE :methyl -168:sc= -0.75 (180deg=-0.512) USER MOD Set 1.2: A 7 HIS :FLIP no HD1:sc= -0.925 F(o=-3.6,f=-1.8) USER MOD Set 1.3: A 12 HIS : no HD1:sc= -0.166 X(o=-1.8,f=-2.3) USER MOD Single : A 4 GLN : amide:sc= 0.174 K(o=0.17,f=-2.5!) USER MOD Single : A 8 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.957 (180deg=0.404) USER MOD Single : A 14 ASN : amide:sc= -0.549 X(o=-0.55,f=-0.84) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -172:sc= -1.02 (180deg=-1.25) USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0.0569 (180deg=-0.156) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.0677 (180deg=-1.49!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 31 ASN : amide:sc= 0.561 K(o=0.56,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 -21.441 4.539 4.360 1.00 0.00 C HETATM 2 O1 SIN A 1 -20.502 3.768 4.473 1.00 0.00 O HETATM 3 O2 SIN A 1 -22.473 4.269 3.770 1.00 0.00 O HETATM 4 C2 SIN A 1 -21.313 5.932 4.998 1.00 0.00 C HETATM 5 C3 SIN A 1 -20.866 6.966 3.946 1.00 0.00 C HETATM 6 C4 SIN A 1 -19.404 6.711 3.552 1.00 0.00 C HETATM 7 O3 SIN A 1 -18.494 7.231 4.179 1.00 0.00 O HETATM 0 H32 SIN A 1 -21.506 6.902 3.066 1.00 0.00 H new HETATM 0 H31 SIN A 1 -20.974 7.974 4.346 1.00 0.00 H new HETATM 0 H22 SIN A 1 -22.269 6.231 5.428 1.00 0.00 H new HETATM 0 H21 SIN A 1 -20.592 5.900 5.815 1.00 0.00 H new ATOM 12 N GLU A 2 -19.188 5.897 2.522 1.00 0.00 N ATOM 13 CA GLU A 2 -17.796 5.551 2.037 1.00 0.00 C ATOM 14 C GLU A 2 -16.936 4.910 3.164 1.00 0.00 C ATOM 15 O GLU A 2 -15.718 4.971 3.123 1.00 0.00 O ATOM 16 CB GLU A 2 -17.104 6.821 1.493 1.00 0.00 C ATOM 17 CG GLU A 2 -17.594 7.122 0.066 1.00 0.00 C ATOM 18 CD GLU A 2 -17.071 6.057 -0.908 1.00 0.00 C ATOM 19 OE1 GLU A 2 -15.910 6.135 -1.280 1.00 0.00 O ATOM 20 OE2 GLU A 2 -17.843 5.181 -1.262 1.00 0.00 O ATOM 0 HA GLU A 2 -17.890 4.815 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.317 7.668 2.145 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.023 6.683 1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -18.684 7.142 0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.251 8.109 -0.244 1.00 0.00 H new ATOM 27 N ILE A 3 -17.559 4.280 4.156 1.00 0.00 N ATOM 28 CA ILE A 3 -16.791 3.627 5.278 1.00 0.00 C ATOM 29 C ILE A 3 -16.122 2.335 4.767 1.00 0.00 C ATOM 30 O ILE A 3 -14.981 2.067 5.092 1.00 0.00 O ATOM 31 CB ILE A 3 -17.748 3.302 6.451 1.00 0.00 C ATOM 32 CG1 ILE A 3 -18.352 4.605 7.005 1.00 0.00 C ATOM 33 CG2 ILE A 3 -16.985 2.585 7.578 1.00 0.00 C ATOM 34 CD1 ILE A 3 -19.668 4.301 7.730 1.00 0.00 C ATOM 0 H ILE A 3 -18.573 4.194 4.231 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.019 4.311 5.631 1.00 0.00 H new ATOM 0 HB ILE A 3 -18.542 2.653 6.082 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -17.650 5.079 7.691 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -18.528 5.309 6.192 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -17.670 2.362 8.396 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.561 1.656 7.197 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.183 3.228 7.941 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -20.091 5.227 8.120 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -20.371 3.847 7.032 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -19.479 3.613 8.554 1.00 0.00 H new ATOM 46 N GLN A 4 -16.822 1.547 3.964 1.00 0.00 N ATOM 47 CA GLN A 4 -16.229 0.276 3.415 1.00 0.00 C ATOM 48 C GLN A 4 -15.126 0.621 2.402 1.00 0.00 C ATOM 49 O GLN A 4 -14.058 0.035 2.433 1.00 0.00 O ATOM 50 CB GLN A 4 -17.312 -0.563 2.713 1.00 0.00 C ATOM 51 CG GLN A 4 -18.367 -1.027 3.731 1.00 0.00 C ATOM 52 CD GLN A 4 -19.673 -0.249 3.521 1.00 0.00 C ATOM 53 OE1 GLN A 4 -19.768 0.904 3.890 1.00 0.00 O ATOM 54 NE2 GLN A 4 -20.689 -0.828 2.940 1.00 0.00 N ATOM 0 H GLN A 4 -17.780 1.734 3.667 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.811 -0.300 4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.787 0.026 1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.857 -1.428 2.230 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.548 -2.096 3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.000 -0.871 4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -20.614 -1.796 2.628 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -21.557 -0.312 2.798 1.00 0.00 H new ATOM 63 N LEU A 5 -15.381 1.576 1.514 1.00 0.00 N ATOM 64 CA LEU A 5 -14.359 1.979 0.490 1.00 0.00 C ATOM 65 C LEU A 5 -13.095 2.526 1.181 1.00 0.00 C ATOM 66 O LEU A 5 -11.997 2.109 0.853 1.00 0.00 O ATOM 67 CB LEU A 5 -14.951 3.040 -0.457 1.00 0.00 C ATOM 68 CG LEU A 5 -14.854 2.538 -1.905 1.00 0.00 C ATOM 69 CD1 LEU A 5 -16.031 3.071 -2.724 1.00 0.00 C ATOM 70 CD2 LEU A 5 -13.541 3.022 -2.527 1.00 0.00 C ATOM 0 H LEU A 5 -16.260 2.090 1.462 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.082 1.101 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.991 3.236 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.412 3.981 -0.349 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.881 1.448 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.954 2.710 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.966 2.723 -2.286 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.013 4.161 -2.721 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.472 2.666 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.514 4.112 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.701 2.634 -1.951 1.00 0.00 H new ATOM 82 N MET A 6 -13.241 3.427 2.149 1.00 0.00 N ATOM 83 CA MET A 6 -12.038 3.976 2.878 1.00 0.00 C ATOM 84 C MET A 6 -11.372 2.873 3.740 1.00 0.00 C ATOM 85 O MET A 6 -10.179 2.918 3.952 1.00 0.00 O ATOM 86 CB MET A 6 -12.429 5.200 3.745 1.00 0.00 C ATOM 87 CG MET A 6 -13.281 4.802 4.966 1.00 0.00 C ATOM 88 SD MET A 6 -12.509 5.439 6.477 1.00 0.00 S ATOM 89 CE MET A 6 -11.777 3.884 7.042 1.00 0.00 C ATOM 0 H MET A 6 -14.138 3.800 2.460 1.00 0.00 H new ATOM 0 HA MET A 6 -11.312 4.310 2.137 1.00 0.00 H new ATOM 0 HB2 MET A 6 -11.525 5.706 4.084 1.00 0.00 H new ATOM 0 HB3 MET A 6 -12.983 5.913 3.135 1.00 0.00 H new ATOM 0 HG2 MET A 6 -14.290 5.202 4.864 1.00 0.00 H new ATOM 0 HG3 MET A 6 -13.372 3.717 5.021 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.430 3.997 8.069 1.00 0.00 H new ATOM 0 HE2 MET A 6 -12.525 3.092 6.997 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.935 3.624 6.401 1.00 0.00 H new ATOM 99 N HIS A 7 -12.129 1.881 4.213 1.00 0.00 N ATOM 100 CA HIS A 7 -11.533 0.767 5.042 1.00 0.00 C ATOM 101 C HIS A 7 -10.740 -0.239 4.165 1.00 0.00 C ATOM 102 O HIS A 7 -10.022 -1.073 4.695 1.00 0.00 O ATOM 103 CB HIS A 7 -12.646 0.012 5.789 1.00 0.00 C ATOM 104 CG HIS A 7 -12.708 0.482 7.218 1.00 0.00 C ATOM 105 ND1 HIS A 7 -13.734 0.994 7.972 1.00 0.00 N flip ATOM 106 CD2 HIS A 7 -11.603 0.453 8.057 1.00 0.00 C flip ATOM 107 CE1 HIS A 7 -13.278 1.279 9.254 1.00 0.00 C flip ATOM 108 NE2 HIS A 7 -11.987 0.934 9.251 1.00 0.00 N flip ATOM 0 H HIS A 7 -13.134 1.802 4.056 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.845 1.222 5.754 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -13.605 0.180 5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -12.456 -1.061 5.757 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -10.614 0.107 7.797 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -13.845 1.691 10.076 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.369 1.025 10.057 1.00 0.00 H new ATOM 116 N ASN A 8 -10.850 -0.166 2.844 1.00 0.00 N ATOM 117 CA ASN A 8 -10.090 -1.107 1.953 1.00 0.00 C ATOM 118 C ASN A 8 -8.806 -0.436 1.402 1.00 0.00 C ATOM 119 O ASN A 8 -8.242 -0.911 0.426 1.00 0.00 O ATOM 120 CB ASN A 8 -10.999 -1.509 0.780 1.00 0.00 C ATOM 121 CG ASN A 8 -11.851 -2.718 1.179 1.00 0.00 C ATOM 122 OD1 ASN A 8 -11.455 -3.845 0.970 1.00 0.00 O ATOM 123 ND2 ASN A 8 -13.009 -2.535 1.755 1.00 0.00 N ATOM 0 H ASN A 8 -11.436 0.508 2.352 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.795 -1.983 2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.642 -0.674 0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.395 -1.750 -0.095 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.576 -3.338 2.027 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.346 -1.589 1.933 1.00 0.00 H new ATOM 130 N LEU A 9 -8.336 0.661 2.000 1.00 0.00 N ATOM 131 CA LEU A 9 -7.107 1.336 1.474 1.00 0.00 C ATOM 132 C LEU A 9 -5.841 0.624 1.949 1.00 0.00 C ATOM 133 O LEU A 9 -5.223 0.983 2.931 1.00 0.00 O ATOM 134 CB LEU A 9 -7.118 2.820 1.825 1.00 0.00 C ATOM 135 CG LEU A 9 -7.809 3.630 0.705 1.00 0.00 C ATOM 136 CD1 LEU A 9 -7.524 3.082 -0.708 1.00 0.00 C ATOM 137 CD2 LEU A 9 -9.313 3.629 0.939 1.00 0.00 C ATOM 0 H LEU A 9 -8.755 1.102 2.819 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.108 1.267 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.640 2.974 2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.097 3.176 1.964 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.400 4.640 0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.039 3.696 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.451 3.108 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.881 2.054 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.804 4.200 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.682 2.603 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.531 4.083 1.906 1.00 0.00 H new ATOM 149 N GLY A 10 -5.522 -0.450 1.264 1.00 0.00 N ATOM 150 CA GLY A 10 -4.371 -1.343 1.679 1.00 0.00 C ATOM 151 C GLY A 10 -4.861 -2.039 2.954 1.00 0.00 C ATOM 152 O GLY A 10 -4.194 -2.002 3.973 1.00 0.00 O ATOM 0 H GLY A 10 -6.012 -0.756 0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.130 -2.066 0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.467 -0.763 1.866 1.00 0.00 H new ATOM 156 N LYS A 11 -6.113 -2.542 2.931 1.00 0.00 N ATOM 157 CA LYS A 11 -6.762 -3.076 4.183 1.00 0.00 C ATOM 158 C LYS A 11 -6.775 -1.869 5.182 1.00 0.00 C ATOM 159 O LYS A 11 -6.623 -2.036 6.380 1.00 0.00 O ATOM 160 CB LYS A 11 -5.952 -4.268 4.740 1.00 0.00 C ATOM 161 CG LYS A 11 -6.901 -5.399 5.174 1.00 0.00 C ATOM 162 CD LYS A 11 -7.452 -5.126 6.584 1.00 0.00 C ATOM 163 CE LYS A 11 -6.354 -5.353 7.638 1.00 0.00 C ATOM 164 NZ LYS A 11 -6.054 -4.072 8.348 1.00 0.00 N ATOM 0 H LYS A 11 -6.694 -2.597 2.094 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.769 -3.452 4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.261 -4.634 3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.350 -3.943 5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.725 -5.483 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.371 -6.351 5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.820 -4.102 6.646 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.299 -5.782 6.784 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.677 -6.108 8.354 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.452 -5.733 7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.059 -4.068 8.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.224 -3.271 7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.670 -3.985 9.182 1.00 0.00 H new ATOM 178 N HIS A 12 -6.894 -0.641 4.610 1.00 0.00 N ATOM 179 CA HIS A 12 -6.840 0.679 5.330 1.00 0.00 C ATOM 180 C HIS A 12 -6.005 0.575 6.614 1.00 0.00 C ATOM 181 O HIS A 12 -6.461 0.715 7.739 1.00 0.00 O ATOM 182 CB HIS A 12 -8.222 1.211 5.511 1.00 0.00 C ATOM 183 CG HIS A 12 -8.204 2.544 6.205 1.00 0.00 C ATOM 184 ND1 HIS A 12 -8.632 2.719 7.509 1.00 0.00 N ATOM 185 CD2 HIS A 12 -7.795 3.779 5.772 1.00 0.00 C ATOM 186 CE1 HIS A 12 -8.468 4.020 7.815 1.00 0.00 C ATOM 187 NE2 HIS A 12 -7.960 4.711 6.789 1.00 0.00 N ATOM 0 H HIS A 12 -7.035 -0.529 3.606 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.314 1.419 4.727 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.707 1.310 4.540 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.814 0.504 6.092 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.404 3.995 4.789 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.717 4.453 8.773 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.741 5.707 6.759 1.00 0.00 H new ATOM 195 N LEU A 13 -4.759 0.298 6.362 1.00 0.00 N ATOM 196 CA LEU A 13 -3.693 0.126 7.387 1.00 0.00 C ATOM 197 C LEU A 13 -3.617 1.282 8.442 1.00 0.00 C ATOM 198 O LEU A 13 -3.103 1.030 9.508 1.00 0.00 O ATOM 199 CB LEU A 13 -2.317 -0.047 6.644 1.00 0.00 C ATOM 200 CG LEU A 13 -2.043 0.938 5.450 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.349 0.244 4.120 1.00 0.00 C ATOM 202 CD2 LEU A 13 -2.862 2.236 5.499 1.00 0.00 C ATOM 0 H LEU A 13 -4.413 0.175 5.410 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.940 -0.762 7.969 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.516 0.069 7.375 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.258 -1.068 6.266 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.991 1.210 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.157 0.933 3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.713 -0.635 4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.395 -0.061 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.611 2.857 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.925 1.997 5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.632 2.777 6.417 1.00 0.00 H new ATOM 214 N ASN A 14 -4.118 2.513 8.143 1.00 0.00 N ATOM 215 CA ASN A 14 -4.085 3.737 9.083 1.00 0.00 C ATOM 216 C ASN A 14 -3.520 4.956 8.289 1.00 0.00 C ATOM 217 O ASN A 14 -2.898 4.786 7.262 1.00 0.00 O ATOM 218 CB ASN A 14 -3.203 3.488 10.336 1.00 0.00 C ATOM 219 CG ASN A 14 -3.073 4.734 11.223 1.00 0.00 C ATOM 220 OD1 ASN A 14 -4.060 5.278 11.678 1.00 0.00 O ATOM 221 ND2 ASN A 14 -1.888 5.214 11.487 1.00 0.00 N ATOM 0 H ASN A 14 -4.563 2.715 7.248 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.100 3.929 9.430 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.630 2.673 10.921 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.211 3.167 10.019 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.793 6.043 12.073 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.058 4.760 11.107 1.00 0.00 H new ATOM 228 N SER A 15 -3.734 6.183 8.760 1.00 0.00 N ATOM 229 CA SER A 15 -3.211 7.411 8.036 1.00 0.00 C ATOM 230 C SER A 15 -1.661 7.374 7.909 1.00 0.00 C ATOM 231 O SER A 15 -1.137 7.464 6.811 1.00 0.00 O ATOM 232 CB SER A 15 -3.640 8.677 8.793 1.00 0.00 C ATOM 233 OG SER A 15 -3.470 9.811 7.951 1.00 0.00 O ATOM 0 H SER A 15 -4.250 6.384 9.617 1.00 0.00 H new ATOM 0 HA SER A 15 -3.633 7.420 7.031 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.682 8.593 9.103 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.046 8.791 9.700 1.00 0.00 H new ATOM 0 HG SER A 15 -3.745 10.620 8.432 1.00 0.00 H new ATOM 239 N MET A 16 -0.935 7.211 9.013 1.00 0.00 N ATOM 240 CA MET A 16 0.579 7.133 8.954 1.00 0.00 C ATOM 241 C MET A 16 1.012 5.743 8.433 1.00 0.00 C ATOM 242 O MET A 16 2.122 5.586 7.959 1.00 0.00 O ATOM 243 CB MET A 16 1.167 7.370 10.357 1.00 0.00 C ATOM 244 CG MET A 16 2.551 8.026 10.246 1.00 0.00 C ATOM 245 SD MET A 16 2.408 9.806 10.560 1.00 0.00 S ATOM 246 CE MET A 16 2.321 10.345 8.834 1.00 0.00 C ATOM 0 H MET A 16 -1.328 7.129 9.950 1.00 0.00 H new ATOM 0 HA MET A 16 0.951 7.901 8.275 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.499 8.008 10.937 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.247 6.423 10.891 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.237 7.574 10.962 1.00 0.00 H new ATOM 0 HG3 MET A 16 2.968 7.854 9.254 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.372 11.433 8.790 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.156 9.920 8.278 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.383 10.007 8.394 1.00 0.00 H new ATOM 256 N GLU A 17 0.137 4.750 8.470 1.00 0.00 N ATOM 257 CA GLU A 17 0.496 3.413 7.914 1.00 0.00 C ATOM 258 C GLU A 17 0.388 3.482 6.388 1.00 0.00 C ATOM 259 O GLU A 17 1.179 2.889 5.708 1.00 0.00 O ATOM 260 CB GLU A 17 -0.462 2.340 8.426 1.00 0.00 C ATOM 261 CG GLU A 17 -0.047 1.913 9.833 1.00 0.00 C ATOM 262 CD GLU A 17 0.307 0.418 9.837 1.00 0.00 C ATOM 263 OE1 GLU A 17 -0.589 -0.385 10.031 1.00 0.00 O ATOM 264 OE2 GLU A 17 1.468 0.103 9.639 1.00 0.00 O ATOM 0 H GLU A 17 -0.802 4.818 8.861 1.00 0.00 H new ATOM 0 HA GLU A 17 1.508 3.156 8.225 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.482 2.724 8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.453 1.480 7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.810 2.500 10.164 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.857 2.107 10.536 1.00 0.00 H new ATOM 271 N ARG A 18 -0.592 4.225 5.865 1.00 0.00 N ATOM 272 CA ARG A 18 -0.788 4.370 4.380 1.00 0.00 C ATOM 273 C ARG A 18 0.405 5.075 3.766 1.00 0.00 C ATOM 274 O ARG A 18 0.926 4.644 2.794 1.00 0.00 O ATOM 275 CB ARG A 18 -2.040 5.211 4.102 1.00 0.00 C ATOM 276 CG ARG A 18 -2.854 4.571 2.974 1.00 0.00 C ATOM 277 CD ARG A 18 -3.485 5.670 2.120 1.00 0.00 C ATOM 278 NE ARG A 18 -4.670 5.127 1.396 1.00 0.00 N ATOM 279 CZ ARG A 18 -4.531 4.583 0.215 1.00 0.00 C ATOM 280 NH1 ARG A 18 -4.187 3.323 0.113 1.00 0.00 N ATOM 281 NH2 ARG A 18 -4.740 5.302 -0.861 1.00 0.00 N ATOM 0 H ARG A 18 -1.270 4.741 6.426 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.897 3.376 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.647 5.285 5.004 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.754 6.226 3.826 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.212 3.940 2.359 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.629 3.927 3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.784 6.507 2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.755 6.053 1.407 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.594 5.180 1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.028 2.768 0.954 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.078 2.897 -0.807 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.010 6.282 -0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.633 4.882 -1.784 1.00 0.00 H new ATOM 295 N VAL A 19 0.817 6.159 4.337 1.00 0.00 N ATOM 296 CA VAL A 19 1.992 6.935 3.807 1.00 0.00 C ATOM 297 C VAL A 19 3.251 6.072 3.728 1.00 0.00 C ATOM 298 O VAL A 19 3.906 6.020 2.698 1.00 0.00 O ATOM 299 CB VAL A 19 2.170 8.154 4.703 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.237 7.775 6.176 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.426 8.919 4.363 1.00 0.00 C ATOM 0 H VAL A 19 0.388 6.562 5.170 1.00 0.00 H new ATOM 0 HA VAL A 19 1.808 7.258 2.782 1.00 0.00 H new ATOM 0 HB VAL A 19 1.295 8.779 4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.364 8.675 6.778 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.314 7.273 6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.081 7.106 6.341 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.517 9.781 5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.293 8.271 4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.376 9.259 3.328 1.00 0.00 H new ATOM 311 N GLU A 20 3.536 5.352 4.766 1.00 0.00 N ATOM 312 CA GLU A 20 4.689 4.408 4.767 1.00 0.00 C ATOM 313 C GLU A 20 4.339 3.219 3.871 1.00 0.00 C ATOM 314 O GLU A 20 5.198 2.633 3.245 1.00 0.00 O ATOM 315 CB GLU A 20 4.864 3.930 6.179 1.00 0.00 C ATOM 316 CG GLU A 20 5.257 5.121 7.048 1.00 0.00 C ATOM 317 CD GLU A 20 6.351 4.723 8.044 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.513 4.828 7.688 1.00 0.00 O ATOM 319 OE2 GLU A 20 6.008 4.328 9.146 1.00 0.00 O ATOM 0 H GLU A 20 3.008 5.375 5.638 1.00 0.00 H new ATOM 0 HA GLU A 20 5.600 4.883 4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.940 3.483 6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.632 3.158 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.611 5.937 6.418 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.384 5.489 7.586 1.00 0.00 H new ATOM 326 N TRP A 21 3.053 2.925 3.771 1.00 0.00 N ATOM 327 CA TRP A 21 2.551 1.835 2.875 1.00 0.00 C ATOM 328 C TRP A 21 2.760 2.270 1.443 1.00 0.00 C ATOM 329 O TRP A 21 3.059 1.469 0.584 1.00 0.00 O ATOM 330 CB TRP A 21 1.039 1.681 3.056 1.00 0.00 C ATOM 331 CG TRP A 21 0.535 0.456 2.398 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.914 -0.778 2.722 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.429 0.335 1.326 1.00 0.00 C ATOM 334 NE1 TRP A 21 0.222 -1.679 1.933 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.615 -1.033 1.045 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.153 1.274 0.583 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.499 -1.459 0.054 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.036 0.856 -0.412 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.212 -0.508 -0.681 1.00 0.00 C ATOM 0 H TRP A 21 2.320 3.411 4.288 1.00 0.00 H new ATOM 0 HA TRP A 21 3.073 0.907 3.109 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.800 1.648 4.119 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.532 2.552 2.642 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.642 -1.034 3.477 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.318 -2.692 1.999 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.027 2.328 0.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.631 -2.513 -0.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.589 1.590 -0.980 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -2.897 -0.823 -1.454 1.00 0.00 H new ATOM 350 N LEU A 22 2.568 3.548 1.199 1.00 0.00 N ATOM 351 CA LEU A 22 2.709 4.075 -0.177 1.00 0.00 C ATOM 352 C LEU A 22 4.206 4.099 -0.543 1.00 0.00 C ATOM 353 O LEU A 22 4.591 3.684 -1.625 1.00 0.00 O ATOM 354 CB LEU A 22 2.085 5.485 -0.273 1.00 0.00 C ATOM 355 CG LEU A 22 0.613 5.421 -0.755 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.506 4.628 -2.062 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.285 4.756 0.301 1.00 0.00 C ATOM 0 H LEU A 22 2.319 4.242 1.904 1.00 0.00 H new ATOM 0 HA LEU A 22 2.180 3.434 -0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.129 5.971 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.668 6.097 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 22 0.280 6.446 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.535 4.595 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.108 5.112 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.869 3.613 -1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.312 4.724 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.065 3.741 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.246 5.331 1.226 1.00 0.00 H new ATOM 369 N ARG A 23 5.044 4.531 0.391 1.00 0.00 N ATOM 370 CA ARG A 23 6.532 4.542 0.179 1.00 0.00 C ATOM 371 C ARG A 23 7.053 3.080 0.069 1.00 0.00 C ATOM 372 O ARG A 23 8.053 2.827 -0.580 1.00 0.00 O ATOM 373 CB ARG A 23 7.188 5.256 1.377 1.00 0.00 C ATOM 374 CG ARG A 23 8.713 5.331 1.204 1.00 0.00 C ATOM 375 CD ARG A 23 9.396 4.514 2.309 1.00 0.00 C ATOM 376 NE ARG A 23 9.746 5.412 3.452 1.00 0.00 N ATOM 377 CZ ARG A 23 9.111 5.308 4.592 1.00 0.00 C ATOM 378 NH1 ARG A 23 7.975 5.937 4.767 1.00 0.00 N ATOM 379 NH2 ARG A 23 9.617 4.577 5.556 1.00 0.00 N ATOM 0 H ARG A 23 4.747 4.880 1.302 1.00 0.00 H new ATOM 0 HA ARG A 23 6.782 5.068 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.779 6.262 1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.948 4.724 2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.998 4.947 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.044 6.369 1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.734 3.717 2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.295 4.037 1.920 1.00 0.00 H new ATOM 0 HE ARG A 23 10.483 6.109 3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.586 6.507 4.015 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.479 5.857 5.655 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.503 4.091 5.416 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.125 4.494 6.445 1.00 0.00 H new ATOM 393 N LYS A 24 6.368 2.122 0.688 1.00 0.00 N ATOM 394 CA LYS A 24 6.797 0.683 0.613 1.00 0.00 C ATOM 395 C LYS A 24 6.215 0.021 -0.653 1.00 0.00 C ATOM 396 O LYS A 24 6.846 -0.827 -1.244 1.00 0.00 O ATOM 397 CB LYS A 24 6.290 -0.070 1.859 1.00 0.00 C ATOM 398 CG LYS A 24 7.488 -0.574 2.680 1.00 0.00 C ATOM 399 CD LYS A 24 7.141 -1.897 3.389 1.00 0.00 C ATOM 400 CE LYS A 24 6.866 -3.027 2.374 1.00 0.00 C ATOM 401 NZ LYS A 24 7.974 -3.132 1.370 1.00 0.00 N ATOM 0 H LYS A 24 5.527 2.286 1.242 1.00 0.00 H new ATOM 0 HA LYS A 24 7.885 0.640 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.671 0.589 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.663 -0.910 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.348 -0.720 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.772 0.177 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.963 -2.187 4.044 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.265 -1.753 4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.758 -3.975 2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.923 -2.838 1.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.833 -3.980 0.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.973 -2.288 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.886 -3.200 1.865 1.00 0.00 H new ATOM 415 N LYS A 25 5.010 0.400 -1.051 1.00 0.00 N ATOM 416 CA LYS A 25 4.334 -0.192 -2.264 1.00 0.00 C ATOM 417 C LYS A 25 5.201 -0.085 -3.531 1.00 0.00 C ATOM 418 O LYS A 25 5.268 -1.028 -4.305 1.00 0.00 O ATOM 419 CB LYS A 25 3.013 0.545 -2.497 1.00 0.00 C ATOM 420 CG LYS A 25 1.931 -0.069 -1.606 1.00 0.00 C ATOM 421 CD LYS A 25 1.086 -1.040 -2.437 1.00 0.00 C ATOM 422 CE LYS A 25 1.078 -2.431 -1.782 1.00 0.00 C ATOM 423 NZ LYS A 25 2.390 -3.120 -2.004 1.00 0.00 N ATOM 0 H LYS A 25 4.457 1.111 -0.573 1.00 0.00 H new ATOM 0 HA LYS A 25 4.168 -1.252 -2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.129 1.605 -2.271 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.722 0.473 -3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.388 -0.593 -0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.300 0.715 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.066 -0.665 -2.523 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.487 -1.108 -3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.886 -2.336 -0.713 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.269 -3.032 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.243 -4.149 -2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.794 -2.813 -2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.045 -2.877 -1.233 1.00 0.00 H new ATOM 437 N LEU A 26 5.862 1.043 -3.739 1.00 0.00 N ATOM 438 CA LEU A 26 6.739 1.220 -4.957 1.00 0.00 C ATOM 439 C LEU A 26 7.873 0.170 -4.959 1.00 0.00 C ATOM 440 O LEU A 26 8.254 -0.317 -6.008 1.00 0.00 O ATOM 441 CB LEU A 26 7.328 2.649 -5.010 1.00 0.00 C ATOM 442 CG LEU A 26 8.093 2.996 -3.715 1.00 0.00 C ATOM 443 CD1 LEU A 26 9.604 2.937 -3.967 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.711 4.409 -3.261 1.00 0.00 C ATOM 0 H LEU A 26 5.831 1.850 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 26 6.123 1.073 -5.844 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.000 2.735 -5.864 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.524 3.369 -5.163 1.00 0.00 H new ATOM 0 HG LEU A 26 7.829 2.275 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.136 3.183 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.880 1.933 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.872 3.653 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.250 4.656 -2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.972 5.125 -4.041 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.638 4.453 -3.073 1.00 0.00 H new ATOM 456 N GLN A 27 8.388 -0.196 -3.791 1.00 0.00 N ATOM 457 CA GLN A 27 9.471 -1.230 -3.711 1.00 0.00 C ATOM 458 C GLN A 27 8.847 -2.654 -3.669 1.00 0.00 C ATOM 459 O GLN A 27 9.478 -3.598 -4.099 1.00 0.00 O ATOM 460 CB GLN A 27 10.362 -0.944 -2.475 1.00 0.00 C ATOM 461 CG GLN A 27 9.784 -1.543 -1.175 1.00 0.00 C ATOM 462 CD GLN A 27 10.609 -2.763 -0.741 1.00 0.00 C ATOM 463 OE1 GLN A 27 11.705 -2.618 -0.243 1.00 0.00 O ATOM 464 NE2 GLN A 27 10.123 -3.965 -0.896 1.00 0.00 N ATOM 0 H GLN A 27 8.096 0.185 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 27 10.102 -1.182 -4.598 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.358 -1.352 -2.647 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.476 0.133 -2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.790 -0.791 -0.386 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.745 -1.834 -1.330 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.202 -4.092 -1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.665 -4.776 -0.599 1.00 0.00 H new ATOM 473 N ASP A 28 7.606 -2.805 -3.185 1.00 0.00 N ATOM 474 CA ASP A 28 6.931 -4.159 -3.154 1.00 0.00 C ATOM 475 C ASP A 28 6.777 -4.653 -4.601 1.00 0.00 C ATOM 476 O ASP A 28 7.217 -5.740 -4.942 1.00 0.00 O ATOM 477 CB ASP A 28 5.535 -4.050 -2.505 1.00 0.00 C ATOM 478 CG ASP A 28 5.644 -3.938 -0.978 1.00 0.00 C ATOM 479 OD1 ASP A 28 6.246 -4.811 -0.371 1.00 0.00 O ATOM 480 OD2 ASP A 28 5.102 -2.988 -0.439 1.00 0.00 O ATOM 0 H ASP A 28 7.041 -2.042 -2.813 1.00 0.00 H new ATOM 0 HA ASP A 28 7.534 -4.854 -2.570 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.013 -3.178 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.939 -4.924 -2.767 1.00 0.00 H new ATOM 485 N VAL A 29 6.202 -3.821 -5.462 1.00 0.00 N ATOM 486 CA VAL A 29 6.059 -4.176 -6.918 1.00 0.00 C ATOM 487 C VAL A 29 7.479 -4.229 -7.565 1.00 0.00 C ATOM 488 O VAL A 29 7.685 -4.918 -8.542 1.00 0.00 O ATOM 489 CB VAL A 29 5.145 -3.129 -7.617 1.00 0.00 C ATOM 490 CG1 VAL A 29 5.819 -1.749 -7.668 1.00 0.00 C ATOM 491 CG2 VAL A 29 4.809 -3.579 -9.044 1.00 0.00 C ATOM 0 H VAL A 29 5.826 -2.907 -5.210 1.00 0.00 H new ATOM 0 HA VAL A 29 5.593 -5.154 -7.034 1.00 0.00 H new ATOM 0 HB VAL A 29 4.228 -3.051 -7.033 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.156 -1.038 -8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.026 -1.407 -6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.754 -1.821 -8.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.169 -2.835 -9.519 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.729 -3.685 -9.618 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.289 -4.537 -9.011 1.00 0.00 H new ATOM 501 N HIS A 30 8.464 -3.549 -6.984 1.00 0.00 N ATOM 502 CA HIS A 30 9.870 -3.609 -7.503 1.00 0.00 C ATOM 503 C HIS A 30 10.641 -4.658 -6.659 1.00 0.00 C ATOM 504 O HIS A 30 11.713 -4.402 -6.130 1.00 0.00 O ATOM 505 CB HIS A 30 10.508 -2.218 -7.372 1.00 0.00 C ATOM 506 CG HIS A 30 10.462 -1.528 -8.699 1.00 0.00 C ATOM 507 ND1 HIS A 30 9.286 -1.336 -9.408 1.00 0.00 N ATOM 508 CD2 HIS A 30 11.454 -1.002 -9.466 1.00 0.00 C ATOM 509 CE1 HIS A 30 9.607 -0.715 -10.556 1.00 0.00 C ATOM 510 NE2 HIS A 30 10.919 -0.486 -10.642 1.00 0.00 N ATOM 0 H HIS A 30 8.341 -2.953 -6.166 1.00 0.00 H new ATOM 0 HA HIS A 30 9.897 -3.899 -8.553 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.976 -1.630 -6.624 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.539 -2.309 -7.031 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.501 -0.987 -9.202 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.891 -0.436 -11.315 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.421 -0.031 -11.405 1.00 0.00 H new ATOM 518 N ASN A 31 10.058 -5.834 -6.519 1.00 0.00 N ATOM 519 CA ASN A 31 10.662 -6.941 -5.698 1.00 0.00 C ATOM 520 C ASN A 31 10.104 -8.292 -6.174 1.00 0.00 C ATOM 521 O ASN A 31 10.850 -9.229 -6.396 1.00 0.00 O ATOM 522 CB ASN A 31 10.263 -6.746 -4.225 1.00 0.00 C ATOM 523 CG ASN A 31 11.490 -6.370 -3.386 1.00 0.00 C ATOM 524 OD1 ASN A 31 12.159 -7.232 -2.855 1.00 0.00 O ATOM 525 ND2 ASN A 31 11.818 -5.115 -3.238 1.00 0.00 N ATOM 0 H ASN A 31 9.166 -6.076 -6.951 1.00 0.00 H new ATOM 0 HA ASN A 31 11.746 -6.924 -5.806 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.507 -5.965 -4.146 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.816 -7.662 -3.838 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.633 -4.863 -2.678 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.259 -4.386 -3.682 1.00 0.00 H new ATOM 532 N PHE A 32 8.784 -8.379 -6.299 1.00 0.00 N ATOM 533 CA PHE A 32 8.090 -9.634 -6.734 1.00 0.00 C ATOM 534 C PHE A 32 8.445 -9.954 -8.229 1.00 0.00 C ATOM 535 O PHE A 32 7.721 -9.637 -9.153 1.00 0.00 O ATOM 536 CB PHE A 32 6.558 -9.446 -6.441 1.00 0.00 C ATOM 537 CG PHE A 32 5.804 -8.744 -7.554 1.00 0.00 C ATOM 538 CD1 PHE A 32 6.160 -7.455 -7.964 1.00 0.00 C ATOM 539 CD2 PHE A 32 4.755 -9.412 -8.188 1.00 0.00 C ATOM 540 CE1 PHE A 32 5.460 -6.841 -9.009 1.00 0.00 C ATOM 541 CE2 PHE A 32 4.060 -8.797 -9.232 1.00 0.00 C ATOM 542 CZ PHE A 32 4.413 -7.511 -9.643 1.00 0.00 C ATOM 0 H PHE A 32 8.151 -7.602 -6.109 1.00 0.00 H new ATOM 0 HA PHE A 32 8.423 -10.511 -6.180 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.108 -10.424 -6.270 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.441 -8.876 -5.520 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.972 -6.936 -7.476 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.480 -10.407 -7.870 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.731 -5.845 -9.326 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.249 -9.317 -9.721 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.877 -7.035 -10.451 1.00 0.00 H new ATOM 552 N VAL A 33 9.615 -10.559 -8.443 1.00 0.00 N ATOM 553 CA VAL A 33 10.138 -10.908 -9.831 1.00 0.00 C ATOM 554 C VAL A 33 9.887 -9.743 -10.830 1.00 0.00 C ATOM 555 O VAL A 33 9.406 -9.940 -11.938 1.00 0.00 O ATOM 556 CB VAL A 33 9.538 -12.251 -10.349 1.00 0.00 C ATOM 557 CG1 VAL A 33 10.029 -13.405 -9.468 1.00 0.00 C ATOM 558 CG2 VAL A 33 8.001 -12.238 -10.339 1.00 0.00 C ATOM 0 H VAL A 33 10.246 -10.832 -7.689 1.00 0.00 H new ATOM 0 HA VAL A 33 11.216 -11.050 -9.754 1.00 0.00 H new ATOM 0 HB VAL A 33 9.870 -12.383 -11.379 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.609 -14.343 -9.830 1.00 0.00 H new ATOM 0 HG12 VAL A 33 11.117 -13.455 -9.507 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.710 -13.238 -8.439 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.627 -13.193 -10.708 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.645 -12.077 -9.321 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.640 -11.435 -10.981 1.00 0.00 H new ATOM 568 N ALA A 34 10.216 -8.525 -10.419 1.00 0.00 N ATOM 569 CA ALA A 34 10.011 -7.321 -11.287 1.00 0.00 C ATOM 570 C ALA A 34 11.239 -7.140 -12.204 1.00 0.00 C ATOM 571 O ALA A 34 12.189 -6.446 -11.870 1.00 0.00 O ATOM 572 CB ALA A 34 9.798 -6.086 -10.392 1.00 0.00 C ATOM 0 H ALA A 34 10.622 -8.322 -9.506 1.00 0.00 H new ATOM 0 HA ALA A 34 9.130 -7.449 -11.915 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.648 -5.205 -11.017 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.920 -6.239 -9.764 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.675 -5.938 -9.761 1.00 0.00 H new ATOM 578 N LEU A 35 11.214 -7.785 -13.356 1.00 0.00 N ATOM 579 CA LEU A 35 12.357 -7.697 -14.330 1.00 0.00 C ATOM 580 C LEU A 35 11.859 -7.123 -15.672 1.00 0.00 C ATOM 581 O LEU A 35 10.909 -7.664 -16.228 1.00 0.00 O ATOM 582 CB LEU A 35 12.956 -9.099 -14.549 1.00 0.00 C ATOM 583 CG LEU A 35 13.864 -9.476 -13.366 1.00 0.00 C ATOM 584 CD1 LEU A 35 13.074 -10.302 -12.344 1.00 0.00 C ATOM 585 CD2 LEU A 35 15.050 -10.303 -13.876 1.00 0.00 C ATOM 586 OXT LEU A 35 12.438 -6.148 -16.120 1.00 0.00 O ATOM 0 H LEU A 35 10.441 -8.374 -13.664 1.00 0.00 H new ATOM 0 HA LEU A 35 13.125 -7.037 -13.926 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.156 -9.833 -14.652 1.00 0.00 H new ATOM 0 HB3 LEU A 35 13.528 -9.118 -15.477 1.00 0.00 H new ATOM 0 HG LEU A 35 14.227 -8.565 -12.890 1.00 0.00 H new ATOM 0 HD11 LEU A 35 13.723 -10.565 -11.509 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.231 -9.717 -11.977 1.00 0.00 H new ATOM 0 HD13 LEU A 35 12.706 -11.212 -12.818 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.694 -10.571 -13.038 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.682 -11.210 -14.355 1.00 0.00 H new ATOM 0 HD23 LEU A 35 15.619 -9.717 -14.598 1.00 0.00 H new TER 598 LEU A 35