USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 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 Set 1.1: A 33 HIS : no HD1:sc= -0.806 X(o=0.33,f=0.28) USER MOD Set 1.2: A 35 SER OG : rot -8:sc= 1.13 USER MOD Set 2.1: A 19 ASN : amide:sc= 1.06 K(o=2.3,f=-5.7) USER MOD Set 2.2: A 22 LYS NZ :NH3+ 154:sc= 1.28 (180deg=0) USER MOD Set 3.1: A 10 THR OG1 : rot 70:sc= 1.05 USER MOD Set 3.2: A 24 GLN : amide:sc= 1.19 K(o=2.2,f=1.1) USER MOD Set 4.1: A 5 GLN : amide:sc= -0.517 K(o=-0.52,f=0.00047) USER MOD Set 4.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -4:sc= 1.05 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.00836 K(o=0.0084,f=-3.1!) USER MOD Single : A 23 ASN : amide:sc= -1.43 K(o=-1.4,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= 0.425 (180deg=-0.0544) USER MOD Single : A 37 ASN : amide:sc=-0.00293 K(o=-0.0029,f=-2.2!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.12 X(o=-1.1,f=-1.6!) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc=-0.00337 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 10.383 -6.633 -11.152 1.00 0.00 N ATOM 2 CA GLN A 1 9.581 -5.986 -10.122 1.00 0.00 C ATOM 3 C GLN A 1 8.155 -5.810 -10.589 1.00 0.00 C ATOM 4 O GLN A 1 7.912 -5.338 -11.697 1.00 0.00 O ATOM 5 CB GLN A 1 10.169 -4.609 -9.741 1.00 0.00 C ATOM 6 CG GLN A 1 9.315 -3.826 -8.739 1.00 0.00 C ATOM 7 CD GLN A 1 9.844 -2.433 -8.429 1.00 0.00 C ATOM 8 OE1 GLN A 1 9.072 -1.519 -8.165 1.00 0.00 O ATOM 9 NE2 GLN A 1 11.137 -2.264 -8.413 1.00 0.00 N ATOM 0 H1 GLN A 1 11.360 -6.745 -10.812 1.00 0.00 H new ATOM 0 H2 GLN A 1 9.982 -7.568 -11.368 1.00 0.00 H new ATOM 0 H3 GLN A 1 10.381 -6.048 -12.012 1.00 0.00 H new ATOM 0 HA GLN A 1 9.596 -6.630 -9.243 1.00 0.00 H new ATOM 0 HB2 GLN A 1 11.164 -4.753 -9.321 1.00 0.00 H new ATOM 0 HB3 GLN A 1 10.289 -4.013 -10.646 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.302 -3.740 -9.131 1.00 0.00 H new ATOM 0 HG3 GLN A 1 9.251 -4.394 -7.811 1.00 0.00 H new ATOM 0 HE21 GLN A 1 11.756 -3.043 -8.637 1.00 0.00 H new ATOM 0 HE22 GLN A 1 11.529 -1.353 -8.176 1.00 0.00 H new ATOM 20 N LYS A 2 7.234 -6.225 -9.762 1.00 0.00 N ATOM 21 CA LYS A 2 5.814 -5.977 -9.946 1.00 0.00 C ATOM 22 C LYS A 2 5.272 -5.515 -8.611 1.00 0.00 C ATOM 23 O LYS A 2 6.050 -5.298 -7.680 1.00 0.00 O ATOM 24 CB LYS A 2 5.065 -7.231 -10.416 1.00 0.00 C ATOM 25 CG LYS A 2 5.482 -7.746 -11.787 1.00 0.00 C ATOM 26 CD LYS A 2 4.656 -8.952 -12.213 1.00 0.00 C ATOM 27 CE LYS A 2 4.770 -10.097 -11.219 1.00 0.00 C ATOM 28 NZ LYS A 2 3.993 -11.268 -11.643 1.00 0.00 N ATOM 0 H LYS A 2 7.447 -6.758 -8.919 1.00 0.00 H new ATOM 0 HA LYS A 2 5.670 -5.224 -10.721 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.217 -8.024 -9.684 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.997 -7.014 -10.434 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.370 -6.950 -12.524 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.538 -8.017 -11.768 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.611 -8.660 -12.312 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.986 -9.290 -13.195 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.817 -10.377 -11.106 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.422 -9.765 -10.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.097 -12.027 -10.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.990 -11.007 -11.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.342 -11.601 -12.565 1.00 0.00 H new ATOM 42 N LEU A 3 3.992 -5.353 -8.492 1.00 0.00 N ATOM 43 CA LEU A 3 3.430 -4.920 -7.237 1.00 0.00 C ATOM 44 C LEU A 3 2.687 -6.045 -6.552 1.00 0.00 C ATOM 45 O LEU A 3 1.846 -6.706 -7.160 1.00 0.00 O ATOM 46 CB LEU A 3 2.510 -3.711 -7.432 1.00 0.00 C ATOM 47 CG LEU A 3 3.174 -2.410 -7.891 1.00 0.00 C ATOM 48 CD1 LEU A 3 2.126 -1.334 -8.121 1.00 0.00 C ATOM 49 CD2 LEU A 3 4.206 -1.934 -6.870 1.00 0.00 C ATOM 0 H LEU A 3 3.315 -5.511 -9.238 1.00 0.00 H new ATOM 0 HA LEU A 3 4.258 -4.619 -6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.746 -3.979 -8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.997 -3.518 -6.490 1.00 0.00 H new ATOM 0 HG LEU A 3 3.690 -2.606 -8.831 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.613 -0.415 -8.447 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.426 -1.666 -8.888 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.585 -1.148 -7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.663 -1.008 -7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.716 -1.758 -5.912 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.976 -2.696 -6.749 1.00 0.00 H new ATOM 61 N CYS A 4 3.021 -6.281 -5.316 1.00 0.00 N ATOM 62 CA CYS A 4 2.331 -7.247 -4.501 1.00 0.00 C ATOM 63 C CYS A 4 1.529 -6.483 -3.463 1.00 0.00 C ATOM 64 O CYS A 4 1.986 -5.455 -2.955 1.00 0.00 O ATOM 65 CB CYS A 4 3.322 -8.224 -3.843 1.00 0.00 C ATOM 66 SG CYS A 4 4.654 -7.416 -2.882 1.00 0.00 S ATOM 0 H CYS A 4 3.787 -5.805 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 4 1.663 -7.853 -5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.770 -8.894 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.774 -8.842 -4.619 1.00 0.00 H new ATOM 71 N GLN A 5 0.359 -6.945 -3.162 1.00 0.00 N ATOM 72 CA GLN A 5 -0.517 -6.221 -2.286 1.00 0.00 C ATOM 73 C GLN A 5 -0.430 -6.723 -0.850 1.00 0.00 C ATOM 74 O GLN A 5 -0.232 -7.911 -0.609 1.00 0.00 O ATOM 75 CB GLN A 5 -1.957 -6.273 -2.798 1.00 0.00 C ATOM 76 CG GLN A 5 -2.542 -7.666 -2.957 1.00 0.00 C ATOM 77 CD GLN A 5 -4.038 -7.661 -3.250 1.00 0.00 C ATOM 78 OE1 GLN A 5 -4.747 -8.597 -2.887 1.00 0.00 O ATOM 79 NE2 GLN A 5 -4.539 -6.613 -3.856 1.00 0.00 N ATOM 0 H GLN A 5 -0.018 -7.826 -3.510 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.189 -5.182 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.589 -5.708 -2.113 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.000 -5.767 -3.762 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.022 -8.181 -3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.359 -8.236 -2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.927 -5.851 -4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.541 -6.560 -4.037 1.00 0.00 H new ATOM 88 N ARG A 6 -0.544 -5.812 0.086 1.00 0.00 N ATOM 89 CA ARG A 6 -0.546 -6.127 1.492 1.00 0.00 C ATOM 90 C ARG A 6 -1.455 -5.104 2.184 1.00 0.00 C ATOM 91 O ARG A 6 -1.187 -3.908 2.128 1.00 0.00 O ATOM 92 CB ARG A 6 0.873 -6.035 2.071 1.00 0.00 C ATOM 93 CG ARG A 6 1.022 -6.759 3.393 1.00 0.00 C ATOM 94 CD ARG A 6 2.392 -6.566 4.025 1.00 0.00 C ATOM 95 NE ARG A 6 2.556 -5.229 4.601 1.00 0.00 N ATOM 96 CZ ARG A 6 3.347 -4.923 5.638 1.00 0.00 C ATOM 97 NH1 ARG A 6 4.110 -5.854 6.226 1.00 0.00 N ATOM 98 NH2 ARG A 6 3.359 -3.692 6.080 1.00 0.00 N ATOM 0 H ARG A 6 -0.639 -4.816 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.904 -7.144 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.580 -6.452 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.137 -4.986 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.256 -6.405 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.845 -7.824 3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.539 -7.315 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.163 -6.732 3.273 1.00 0.00 H new ATOM 0 HE ARG A 6 2.024 -4.469 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.095 -6.815 5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.706 -5.602 7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.773 -2.985 5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.954 -3.439 6.869 1.00 0.00 H new ATOM 112 N PRO A 7 -2.588 -5.538 2.750 1.00 0.00 N ATOM 113 CA PRO A 7 -3.538 -4.622 3.399 1.00 0.00 C ATOM 114 C PRO A 7 -3.097 -4.110 4.775 1.00 0.00 C ATOM 115 O PRO A 7 -3.318 -2.953 5.112 1.00 0.00 O ATOM 116 CB PRO A 7 -4.813 -5.464 3.561 1.00 0.00 C ATOM 117 CG PRO A 7 -4.568 -6.736 2.817 1.00 0.00 C ATOM 118 CD PRO A 7 -3.085 -6.919 2.750 1.00 0.00 C ATOM 0 HA PRO A 7 -3.650 -3.722 2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.018 -5.661 4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.680 -4.939 3.160 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.039 -7.578 3.325 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.997 -6.687 1.816 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.708 -7.485 3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.784 -7.458 1.851 1.00 0.00 H new ATOM 126 N SER A 8 -2.494 -4.953 5.571 1.00 0.00 N ATOM 127 CA SER A 8 -2.203 -4.558 6.924 1.00 0.00 C ATOM 128 C SER A 8 -0.819 -3.997 7.108 1.00 0.00 C ATOM 129 O SER A 8 0.167 -4.509 6.572 1.00 0.00 O ATOM 130 CB SER A 8 -2.490 -5.690 7.895 1.00 0.00 C ATOM 131 OG SER A 8 -3.846 -6.100 7.783 1.00 0.00 O ATOM 0 H SER A 8 -2.200 -5.896 5.315 1.00 0.00 H new ATOM 0 HA SER A 8 -2.877 -3.733 7.152 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.830 -6.532 7.689 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.284 -5.365 8.915 1.00 0.00 H new ATOM 0 HG SER A 8 -4.020 -6.831 8.412 1.00 0.00 H new ATOM 137 N GLY A 9 -0.784 -2.971 7.901 1.00 0.00 N ATOM 138 CA GLY A 9 0.392 -2.263 8.226 1.00 0.00 C ATOM 139 C GLY A 9 -0.013 -0.960 8.838 1.00 0.00 C ATOM 140 O GLY A 9 -0.182 -0.855 10.047 1.00 0.00 O ATOM 0 H GLY A 9 -1.618 -2.596 8.354 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.004 -2.838 8.921 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.995 -2.095 7.334 1.00 0.00 H new ATOM 144 N THR A 10 -0.244 0.003 8.023 1.00 0.00 N ATOM 145 CA THR A 10 -0.675 1.297 8.490 1.00 0.00 C ATOM 146 C THR A 10 -2.187 1.466 8.296 1.00 0.00 C ATOM 147 O THR A 10 -2.877 2.101 9.116 1.00 0.00 O ATOM 148 CB THR A 10 0.109 2.451 7.794 1.00 0.00 C ATOM 149 OG1 THR A 10 -0.315 3.726 8.303 1.00 0.00 O ATOM 150 CG2 THR A 10 -0.071 2.421 6.280 1.00 0.00 C ATOM 0 H THR A 10 -0.144 -0.069 7.011 1.00 0.00 H new ATOM 0 HA THR A 10 -0.456 1.353 9.556 1.00 0.00 H new ATOM 0 HB THR A 10 1.166 2.304 8.016 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.007 3.828 9.228 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.490 3.240 5.831 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.296 1.472 5.889 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.128 2.529 6.037 1.00 0.00 H new ATOM 158 N TRP A 11 -2.701 0.880 7.242 1.00 0.00 N ATOM 159 CA TRP A 11 -4.105 0.981 6.930 1.00 0.00 C ATOM 160 C TRP A 11 -4.979 0.148 7.884 1.00 0.00 C ATOM 161 O TRP A 11 -4.595 -0.947 8.313 1.00 0.00 O ATOM 162 CB TRP A 11 -4.394 0.610 5.447 1.00 0.00 C ATOM 163 CG TRP A 11 -5.866 0.432 5.182 1.00 0.00 C ATOM 164 CD1 TRP A 11 -6.790 1.399 4.909 1.00 0.00 C ATOM 165 CD2 TRP A 11 -6.580 -0.800 5.234 1.00 0.00 C ATOM 166 NE1 TRP A 11 -8.034 0.839 4.798 1.00 0.00 N ATOM 167 CE2 TRP A 11 -7.924 -0.518 4.997 1.00 0.00 C ATOM 168 CE3 TRP A 11 -6.194 -2.116 5.465 1.00 0.00 C ATOM 169 CZ2 TRP A 11 -8.886 -1.510 4.994 1.00 0.00 C ATOM 170 CZ3 TRP A 11 -7.143 -3.098 5.459 1.00 0.00 C ATOM 171 CH2 TRP A 11 -8.475 -2.793 5.227 1.00 0.00 C ATOM 0 H TRP A 11 -2.161 0.323 6.580 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.376 2.027 7.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.001 1.391 4.796 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -3.867 -0.310 5.195 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.572 2.451 4.797 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -8.898 1.343 4.601 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.157 -2.358 5.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -9.926 -1.280 4.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.853 -4.123 5.637 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.206 -3.588 5.230 1.00 0.00 H new ATOM 182 N SER A 12 -6.115 0.723 8.249 1.00 0.00 N ATOM 183 CA SER A 12 -7.189 0.080 8.980 1.00 0.00 C ATOM 184 C SER A 12 -8.462 0.911 8.761 1.00 0.00 C ATOM 185 O SER A 12 -8.523 2.060 9.197 1.00 0.00 O ATOM 186 CB SER A 12 -6.873 -0.015 10.486 1.00 0.00 C ATOM 187 OG SER A 12 -5.714 -0.811 10.736 1.00 0.00 O ATOM 0 H SER A 12 -6.320 1.698 8.031 1.00 0.00 H new ATOM 0 HA SER A 12 -7.318 -0.939 8.616 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.720 0.986 10.889 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.728 -0.443 11.010 1.00 0.00 H new ATOM 0 HG SER A 12 -5.395 -1.198 9.894 1.00 0.00 H new ATOM 193 N GLY A 13 -9.421 0.376 8.021 1.00 0.00 N ATOM 194 CA GLY A 13 -10.665 1.090 7.803 1.00 0.00 C ATOM 195 C GLY A 13 -11.158 0.990 6.368 1.00 0.00 C ATOM 196 O GLY A 13 -11.372 -0.107 5.855 1.00 0.00 O ATOM 0 H GLY A 13 -9.362 -0.536 7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.428 0.694 8.473 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.527 2.140 8.063 1.00 0.00 H new ATOM 200 N VAL A 14 -11.315 2.117 5.715 1.00 0.00 N ATOM 201 CA VAL A 14 -11.810 2.178 4.348 1.00 0.00 C ATOM 202 C VAL A 14 -10.783 2.842 3.450 1.00 0.00 C ATOM 203 O VAL A 14 -9.769 3.335 3.938 1.00 0.00 O ATOM 204 CB VAL A 14 -13.150 2.954 4.247 1.00 0.00 C ATOM 205 CG1 VAL A 14 -14.262 2.229 4.975 1.00 0.00 C ATOM 206 CG2 VAL A 14 -13.011 4.379 4.770 1.00 0.00 C ATOM 0 H VAL A 14 -11.102 3.030 6.116 1.00 0.00 H new ATOM 0 HA VAL A 14 -11.986 1.152 4.024 1.00 0.00 H new ATOM 0 HB VAL A 14 -13.412 3.006 3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -15.187 2.798 4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -14.400 1.241 4.536 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -14.000 2.125 6.028 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -13.968 4.893 4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -12.705 4.354 5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.260 4.910 4.185 1.00 0.00 H new ATOM 216 N CYS A 15 -11.005 2.810 2.156 1.00 0.00 N ATOM 217 CA CYS A 15 -10.111 3.489 1.245 1.00 0.00 C ATOM 218 C CYS A 15 -10.687 4.844 0.923 1.00 0.00 C ATOM 219 O CYS A 15 -11.618 4.954 0.112 1.00 0.00 O ATOM 220 CB CYS A 15 -9.900 2.700 -0.048 1.00 0.00 C ATOM 221 SG CYS A 15 -8.570 3.368 -1.108 1.00 0.00 S ATOM 0 H CYS A 15 -11.787 2.327 1.714 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.139 3.586 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.668 1.665 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.832 2.690 -0.613 1.00 0.00 H new ATOM 226 N GLY A 16 -10.192 5.858 1.588 1.00 0.00 N ATOM 227 CA GLY A 16 -10.697 7.191 1.377 1.00 0.00 C ATOM 228 C GLY A 16 -10.225 7.765 0.066 1.00 0.00 C ATOM 229 O GLY A 16 -11.008 7.899 -0.887 1.00 0.00 O ATOM 0 H GLY A 16 -9.443 5.786 2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.787 7.174 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.374 7.836 2.194 1.00 0.00 H new ATOM 233 N ASN A 17 -8.962 8.084 0.004 1.00 0.00 N ATOM 234 CA ASN A 17 -8.366 8.645 -1.189 1.00 0.00 C ATOM 235 C ASN A 17 -7.157 7.834 -1.552 1.00 0.00 C ATOM 236 O ASN A 17 -6.327 7.540 -0.678 1.00 0.00 O ATOM 237 CB ASN A 17 -7.950 10.109 -0.980 1.00 0.00 C ATOM 238 CG ASN A 17 -9.098 11.034 -0.627 1.00 0.00 C ATOM 239 OD1 ASN A 17 -9.747 11.606 -1.499 1.00 0.00 O ATOM 240 ND2 ASN A 17 -9.346 11.198 0.642 1.00 0.00 N ATOM 0 H ASN A 17 -8.310 7.964 0.779 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.106 8.618 -1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.204 10.154 -0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.471 10.473 -1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.100 11.818 0.938 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.786 10.706 1.339 1.00 0.00 H new ATOM 247 N ASN A 18 -7.052 7.492 -2.831 1.00 0.00 N ATOM 248 CA ASN A 18 -5.970 6.651 -3.367 1.00 0.00 C ATOM 249 C ASN A 18 -4.623 7.209 -2.990 1.00 0.00 C ATOM 250 O ASN A 18 -3.819 6.544 -2.351 1.00 0.00 O ATOM 251 CB ASN A 18 -5.993 6.585 -4.912 1.00 0.00 C ATOM 252 CG ASN A 18 -7.269 6.071 -5.544 1.00 0.00 C ATOM 253 OD1 ASN A 18 -8.382 6.267 -5.040 1.00 0.00 O ATOM 254 ND2 ASN A 18 -7.120 5.427 -6.668 1.00 0.00 N ATOM 0 H ASN A 18 -7.721 7.791 -3.540 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.129 5.659 -2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.798 7.585 -5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.170 5.950 -5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.937 5.066 -7.161 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.187 5.284 -7.054 1.00 0.00 H new ATOM 261 N ASN A 19 -4.406 8.454 -3.370 1.00 0.00 N ATOM 262 CA ASN A 19 -3.127 9.129 -3.191 1.00 0.00 C ATOM 263 C ASN A 19 -2.760 9.287 -1.741 1.00 0.00 C ATOM 264 O ASN A 19 -1.581 9.191 -1.390 1.00 0.00 O ATOM 265 CB ASN A 19 -3.114 10.485 -3.906 1.00 0.00 C ATOM 266 CG ASN A 19 -3.115 10.346 -5.413 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.555 9.395 -5.959 1.00 0.00 O ATOM 268 ND2 ASN A 19 -3.759 11.260 -6.094 1.00 0.00 N ATOM 0 H ASN A 19 -5.117 9.034 -3.816 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.369 8.491 -3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.985 11.063 -3.597 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.232 11.047 -3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.809 11.198 -7.111 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.211 12.034 -5.608 1.00 0.00 H new ATOM 275 N ALA A 20 -3.762 9.488 -0.911 1.00 0.00 N ATOM 276 CA ALA A 20 -3.576 9.682 0.513 1.00 0.00 C ATOM 277 C ALA A 20 -3.001 8.447 1.171 1.00 0.00 C ATOM 278 O ALA A 20 -1.899 8.484 1.728 1.00 0.00 O ATOM 279 CB ALA A 20 -4.888 10.045 1.174 1.00 0.00 C ATOM 0 H ALA A 20 -4.737 9.522 -1.208 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.867 10.500 0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.730 10.187 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.272 10.967 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.609 9.242 1.017 1.00 0.00 H new ATOM 285 N CYS A 21 -3.712 7.339 1.079 1.00 0.00 N ATOM 286 CA CYS A 21 -3.250 6.142 1.730 1.00 0.00 C ATOM 287 C CYS A 21 -2.075 5.499 1.013 1.00 0.00 C ATOM 288 O CYS A 21 -1.298 4.806 1.630 1.00 0.00 O ATOM 289 CB CYS A 21 -4.377 5.168 2.068 1.00 0.00 C ATOM 290 SG CYS A 21 -5.519 4.781 0.716 1.00 0.00 S ATOM 0 H CYS A 21 -4.592 7.249 0.570 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.857 6.457 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.933 4.237 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.952 5.581 2.897 1.00 0.00 H new ATOM 295 N LYS A 22 -1.933 5.774 -0.284 1.00 0.00 N ATOM 296 CA LYS A 22 -0.759 5.364 -1.059 1.00 0.00 C ATOM 297 C LYS A 22 0.475 5.912 -0.359 1.00 0.00 C ATOM 298 O LYS A 22 1.357 5.159 0.090 1.00 0.00 O ATOM 299 CB LYS A 22 -0.855 5.992 -2.453 1.00 0.00 C ATOM 300 CG LYS A 22 0.241 5.615 -3.441 1.00 0.00 C ATOM 301 CD LYS A 22 0.087 6.392 -4.751 1.00 0.00 C ATOM 302 CE LYS A 22 -1.263 6.143 -5.426 1.00 0.00 C ATOM 303 NZ LYS A 22 -1.452 6.986 -6.625 1.00 0.00 N ATOM 0 H LYS A 22 -2.627 6.287 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.705 4.278 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.816 5.716 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.856 7.076 -2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.218 5.822 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.202 4.544 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.199 7.458 -4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.888 6.109 -5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.338 5.093 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.065 6.341 -4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.112 6.518 -7.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.840 7.909 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.537 7.126 -7.099 1.00 0.00 H new ATOM 317 N ASN A 23 0.463 7.229 -0.196 1.00 0.00 N ATOM 318 CA ASN A 23 1.515 7.983 0.430 1.00 0.00 C ATOM 319 C ASN A 23 1.704 7.517 1.871 1.00 0.00 C ATOM 320 O ASN A 23 2.835 7.340 2.333 1.00 0.00 O ATOM 321 CB ASN A 23 1.112 9.451 0.383 1.00 0.00 C ATOM 322 CG ASN A 23 2.107 10.397 0.984 1.00 0.00 C ATOM 323 OD1 ASN A 23 3.322 10.167 0.971 1.00 0.00 O ATOM 324 ND2 ASN A 23 1.608 11.482 1.494 1.00 0.00 N ATOM 0 H ASN A 23 -0.312 7.812 -0.511 1.00 0.00 H new ATOM 0 HA ASN A 23 2.462 7.837 -0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.945 9.734 -0.656 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.161 9.569 0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.225 12.183 1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.599 11.633 1.484 1.00 0.00 H new ATOM 331 N GLN A 24 0.586 7.276 2.552 1.00 0.00 N ATOM 332 CA GLN A 24 0.591 6.789 3.925 1.00 0.00 C ATOM 333 C GLN A 24 1.302 5.445 4.021 1.00 0.00 C ATOM 334 O GLN A 24 2.097 5.233 4.926 1.00 0.00 O ATOM 335 CB GLN A 24 -0.831 6.660 4.468 1.00 0.00 C ATOM 336 CG GLN A 24 -0.903 6.220 5.923 1.00 0.00 C ATOM 337 CD GLN A 24 -2.320 6.047 6.414 1.00 0.00 C ATOM 338 OE1 GLN A 24 -3.236 6.721 5.950 1.00 0.00 O ATOM 339 NE2 GLN A 24 -2.515 5.160 7.347 1.00 0.00 N ATOM 0 H GLN A 24 -0.348 7.414 2.165 1.00 0.00 H new ATOM 0 HA GLN A 24 1.130 7.518 4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.336 7.620 4.365 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.379 5.944 3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.366 5.279 6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.395 6.956 6.546 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.730 4.619 7.708 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.453 5.006 7.717 1.00 0.00 H new ATOM 348 N CYS A 25 1.057 4.558 3.060 1.00 0.00 N ATOM 349 CA CYS A 25 1.689 3.257 3.079 1.00 0.00 C ATOM 350 C CYS A 25 3.177 3.456 2.962 1.00 0.00 C ATOM 351 O CYS A 25 3.943 3.128 3.898 1.00 0.00 O ATOM 352 CB CYS A 25 1.189 2.361 1.927 1.00 0.00 C ATOM 353 SG CYS A 25 -0.580 1.924 1.966 1.00 0.00 S ATOM 0 H CYS A 25 0.432 4.720 2.270 1.00 0.00 H new ATOM 0 HA CYS A 25 1.436 2.755 4.013 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.398 2.866 0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.771 1.439 1.931 1.00 0.00 H new ATOM 358 N ILE A 26 3.554 4.143 1.883 1.00 0.00 N ATOM 359 CA ILE A 26 4.937 4.415 1.505 1.00 0.00 C ATOM 360 C ILE A 26 5.720 5.063 2.656 1.00 0.00 C ATOM 361 O ILE A 26 6.880 4.750 2.873 1.00 0.00 O ATOM 362 CB ILE A 26 4.959 5.323 0.248 1.00 0.00 C ATOM 363 CG1 ILE A 26 4.207 4.631 -0.888 1.00 0.00 C ATOM 364 CG2 ILE A 26 6.391 5.612 -0.188 1.00 0.00 C ATOM 365 CD1 ILE A 26 3.822 5.551 -2.011 1.00 0.00 C ATOM 0 H ILE A 26 2.880 4.538 1.227 1.00 0.00 H new ATOM 0 HA ILE A 26 5.426 3.468 1.277 1.00 0.00 H new ATOM 0 HB ILE A 26 4.476 6.269 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.828 3.828 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.306 4.168 -0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.381 6.251 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.922 6.117 0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.896 4.675 -0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.292 4.987 -2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.174 6.340 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.720 5.995 -2.442 1.00 0.00 H new ATOM 377 N ARG A 27 5.067 5.918 3.408 1.00 0.00 N ATOM 378 CA ARG A 27 5.706 6.555 4.536 1.00 0.00 C ATOM 379 C ARG A 27 5.783 5.650 5.755 1.00 0.00 C ATOM 380 O ARG A 27 6.838 5.565 6.416 1.00 0.00 O ATOM 381 CB ARG A 27 4.996 7.834 4.928 1.00 0.00 C ATOM 382 CG ARG A 27 5.111 8.953 3.926 1.00 0.00 C ATOM 383 CD ARG A 27 4.381 10.158 4.436 1.00 0.00 C ATOM 384 NE ARG A 27 4.403 11.275 3.488 1.00 0.00 N ATOM 385 CZ ARG A 27 3.830 12.469 3.686 1.00 0.00 C ATOM 386 NH1 ARG A 27 3.185 12.729 4.819 1.00 0.00 N ATOM 387 NH2 ARG A 27 3.889 13.392 2.739 1.00 0.00 N ATOM 0 H ARG A 27 4.095 6.188 3.260 1.00 0.00 H new ATOM 0 HA ARG A 27 6.720 6.781 4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.940 7.613 5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.396 8.177 5.882 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.160 9.196 3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.695 8.641 2.968 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.347 9.888 4.649 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.828 10.477 5.378 1.00 0.00 H new ATOM 0 HE ARG A 27 4.895 11.131 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.124 12.016 5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.752 13.641 4.961 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.370 13.193 1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.454 14.303 2.886 1.00 0.00 H new ATOM 401 N LEU A 28 4.719 4.923 6.024 1.00 0.00 N ATOM 402 CA LEU A 28 4.620 4.226 7.296 1.00 0.00 C ATOM 403 C LEU A 28 5.202 2.861 7.225 1.00 0.00 C ATOM 404 O LEU A 28 6.209 2.574 7.867 1.00 0.00 O ATOM 405 CB LEU A 28 3.174 4.188 7.854 1.00 0.00 C ATOM 406 CG LEU A 28 2.652 5.448 8.600 1.00 0.00 C ATOM 407 CD1 LEU A 28 3.487 5.735 9.838 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.595 6.676 7.701 1.00 0.00 C ATOM 0 H LEU A 28 3.925 4.798 5.397 1.00 0.00 H new ATOM 0 HA LEU A 28 5.213 4.808 8.002 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.499 3.988 7.022 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.100 3.341 8.536 1.00 0.00 H new ATOM 0 HG LEU A 28 1.631 5.226 8.909 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.100 6.621 10.341 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.437 4.883 10.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.523 5.907 9.546 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.224 7.528 8.271 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.594 6.898 7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.927 6.482 6.862 1.00 0.00 H new ATOM 420 N GLU A 29 4.628 2.034 6.405 1.00 0.00 N ATOM 421 CA GLU A 29 5.069 0.666 6.313 1.00 0.00 C ATOM 422 C GLU A 29 6.078 0.518 5.205 1.00 0.00 C ATOM 423 O GLU A 29 6.724 -0.527 5.053 1.00 0.00 O ATOM 424 CB GLU A 29 3.896 -0.291 6.183 1.00 0.00 C ATOM 425 CG GLU A 29 2.950 -0.009 5.038 1.00 0.00 C ATOM 426 CD GLU A 29 1.784 -0.946 5.078 1.00 0.00 C ATOM 427 OE1 GLU A 29 1.922 -2.081 4.584 1.00 0.00 O ATOM 428 OE2 GLU A 29 0.761 -0.583 5.660 1.00 0.00 O ATOM 0 H GLU A 29 3.853 2.277 5.788 1.00 0.00 H new ATOM 0 HA GLU A 29 5.570 0.394 7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.286 -1.302 6.069 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.329 -0.271 7.113 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.598 1.021 5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.476 -0.114 4.089 1.00 0.00 H new ATOM 435 N LYS A 30 6.232 1.608 4.477 1.00 0.00 N ATOM 436 CA LYS A 30 7.190 1.762 3.424 1.00 0.00 C ATOM 437 C LYS A 30 6.938 0.831 2.275 1.00 0.00 C ATOM 438 O LYS A 30 7.664 -0.129 2.032 1.00 0.00 O ATOM 439 CB LYS A 30 8.626 1.759 3.952 1.00 0.00 C ATOM 440 CG LYS A 30 8.872 2.932 4.895 1.00 0.00 C ATOM 441 CD LYS A 30 10.215 2.864 5.576 1.00 0.00 C ATOM 442 CE LYS A 30 10.429 4.070 6.473 1.00 0.00 C ATOM 443 NZ LYS A 30 9.352 4.221 7.481 1.00 0.00 N ATOM 0 H LYS A 30 5.662 2.442 4.618 1.00 0.00 H new ATOM 0 HA LYS A 30 7.052 2.755 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.822 0.823 4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.323 1.809 3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.801 3.864 4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.087 2.955 5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.282 1.950 6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.005 2.818 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.389 3.976 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.479 4.971 5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.700 4.791 8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.535 4.696 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.065 3.283 7.825 1.00 0.00 H new ATOM 457 N ALA A 31 5.834 1.092 1.630 1.00 0.00 N ATOM 458 CA ALA A 31 5.426 0.385 0.458 1.00 0.00 C ATOM 459 C ALA A 31 5.894 1.165 -0.751 1.00 0.00 C ATOM 460 O ALA A 31 6.519 2.222 -0.605 1.00 0.00 O ATOM 461 CB ALA A 31 3.913 0.240 0.448 1.00 0.00 C ATOM 0 H ALA A 31 5.181 1.821 1.916 1.00 0.00 H new ATOM 0 HA ALA A 31 5.863 -0.613 0.442 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.605 -0.300 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.595 -0.312 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.453 1.228 0.452 1.00 0.00 H new ATOM 467 N ARG A 32 5.590 0.678 -1.918 1.00 0.00 N ATOM 468 CA ARG A 32 5.987 1.344 -3.130 1.00 0.00 C ATOM 469 C ARG A 32 4.802 2.079 -3.727 1.00 0.00 C ATOM 470 O ARG A 32 4.948 3.129 -4.359 1.00 0.00 O ATOM 471 CB ARG A 32 6.576 0.322 -4.120 1.00 0.00 C ATOM 472 CG ARG A 32 7.163 0.920 -5.396 1.00 0.00 C ATOM 473 CD ARG A 32 8.154 2.035 -5.074 1.00 0.00 C ATOM 474 NE ARG A 32 9.158 1.618 -4.087 1.00 0.00 N ATOM 475 CZ ARG A 32 9.409 2.260 -2.929 1.00 0.00 C ATOM 476 NH1 ARG A 32 8.803 3.416 -2.655 1.00 0.00 N ATOM 477 NH2 ARG A 32 10.295 1.765 -2.068 1.00 0.00 N ATOM 0 H ARG A 32 5.064 -0.185 -2.060 1.00 0.00 H new ATOM 0 HA ARG A 32 6.760 2.080 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.355 -0.246 -3.611 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.794 -0.386 -4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.662 0.140 -5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.360 1.312 -6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.656 2.348 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.612 2.902 -4.695 1.00 0.00 H new ATOM 0 HE ARG A 32 9.705 0.782 -4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.146 3.818 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.997 3.898 -1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.786 0.897 -2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.483 2.253 -1.192 1.00 0.00 H new ATOM 491 N HIS A 33 3.633 1.553 -3.481 1.00 0.00 N ATOM 492 CA HIS A 33 2.415 2.095 -4.008 1.00 0.00 C ATOM 493 C HIS A 33 1.282 1.723 -3.034 1.00 0.00 C ATOM 494 O HIS A 33 1.540 1.088 -2.015 1.00 0.00 O ATOM 495 CB HIS A 33 2.204 1.511 -5.438 1.00 0.00 C ATOM 496 CG HIS A 33 1.077 2.095 -6.236 1.00 0.00 C ATOM 497 ND1 HIS A 33 1.152 3.292 -6.901 1.00 0.00 N ATOM 498 CD2 HIS A 33 -0.161 1.610 -6.482 1.00 0.00 C ATOM 499 CE1 HIS A 33 -0.007 3.501 -7.517 1.00 0.00 C ATOM 500 NE2 HIS A 33 -0.844 2.508 -7.295 1.00 0.00 N ATOM 0 H HIS A 33 3.500 0.725 -2.901 1.00 0.00 H new ATOM 0 HA HIS A 33 2.439 3.181 -4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.127 1.645 -6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.039 0.437 -5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.555 0.677 -6.108 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.233 4.369 -8.119 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.797 2.417 -7.647 1.00 0.00 H new ATOM 508 N GLY A 34 0.078 2.129 -3.320 1.00 0.00 N ATOM 509 CA GLY A 34 -1.063 1.828 -2.487 1.00 0.00 C ATOM 510 C GLY A 34 -2.283 2.382 -3.146 1.00 0.00 C ATOM 511 O GLY A 34 -2.199 3.455 -3.740 1.00 0.00 O ATOM 0 H GLY A 34 -0.147 2.684 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.161 0.751 -2.351 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.935 2.264 -1.496 1.00 0.00 H new ATOM 515 N SER A 35 -3.382 1.668 -3.125 1.00 0.00 N ATOM 516 CA SER A 35 -4.611 2.135 -3.787 1.00 0.00 C ATOM 517 C SER A 35 -5.838 1.408 -3.272 1.00 0.00 C ATOM 518 O SER A 35 -5.730 0.452 -2.482 1.00 0.00 O ATOM 519 CB SER A 35 -4.531 1.970 -5.326 1.00 0.00 C ATOM 520 OG SER A 35 -3.545 2.813 -5.895 1.00 0.00 O ATOM 0 H SER A 35 -3.467 0.763 -2.663 1.00 0.00 H new ATOM 0 HA SER A 35 -4.702 3.195 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.306 0.932 -5.569 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.502 2.197 -5.767 1.00 0.00 H new ATOM 0 HG SER A 35 -3.206 3.428 -5.211 1.00 0.00 H new ATOM 526 N CYS A 36 -6.994 1.864 -3.725 1.00 0.00 N ATOM 527 CA CYS A 36 -8.253 1.253 -3.397 1.00 0.00 C ATOM 528 C CYS A 36 -8.406 -0.028 -4.182 1.00 0.00 C ATOM 529 O CYS A 36 -8.671 0.001 -5.380 1.00 0.00 O ATOM 530 CB CYS A 36 -9.423 2.190 -3.749 1.00 0.00 C ATOM 531 SG CYS A 36 -9.453 3.778 -2.866 1.00 0.00 S ATOM 0 H CYS A 36 -7.076 2.677 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.269 1.050 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.394 2.391 -4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.357 1.666 -3.548 1.00 0.00 H new ATOM 536 N ASN A 37 -8.190 -1.134 -3.554 1.00 0.00 N ATOM 537 CA ASN A 37 -8.399 -2.383 -4.229 1.00 0.00 C ATOM 538 C ASN A 37 -9.732 -2.908 -3.813 1.00 0.00 C ATOM 539 O ASN A 37 -10.090 -2.850 -2.616 1.00 0.00 O ATOM 540 CB ASN A 37 -7.279 -3.387 -3.957 1.00 0.00 C ATOM 541 CG ASN A 37 -7.432 -4.679 -4.755 1.00 0.00 C ATOM 542 OD1 ASN A 37 -7.982 -5.666 -4.280 1.00 0.00 O ATOM 543 ND2 ASN A 37 -6.969 -4.670 -5.975 1.00 0.00 N ATOM 0 H ASN A 37 -7.873 -1.206 -2.587 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.381 -2.222 -5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.320 -2.928 -4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.260 -3.623 -2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.060 -5.500 -6.561 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.516 -3.833 -6.342 1.00 0.00 H new ATOM 550 N TYR A 38 -10.504 -3.333 -4.767 1.00 0.00 N ATOM 551 CA TYR A 38 -11.820 -3.790 -4.493 1.00 0.00 C ATOM 552 C TYR A 38 -11.833 -5.241 -4.093 1.00 0.00 C ATOM 553 O TYR A 38 -11.818 -6.155 -4.939 1.00 0.00 O ATOM 554 CB TYR A 38 -12.773 -3.530 -5.664 1.00 0.00 C ATOM 555 CG TYR A 38 -14.216 -3.893 -5.366 1.00 0.00 C ATOM 556 CD1 TYR A 38 -14.989 -3.101 -4.526 1.00 0.00 C ATOM 557 CD2 TYR A 38 -14.800 -5.021 -5.920 1.00 0.00 C ATOM 558 CE1 TYR A 38 -16.297 -3.427 -4.247 1.00 0.00 C ATOM 559 CE2 TYR A 38 -16.109 -5.352 -5.648 1.00 0.00 C ATOM 560 CZ TYR A 38 -16.852 -4.553 -4.810 1.00 0.00 C ATOM 561 OH TYR A 38 -18.157 -4.875 -4.544 1.00 0.00 O ATOM 0 H TYR A 38 -10.235 -3.370 -5.750 1.00 0.00 H new ATOM 0 HA TYR A 38 -12.183 -3.210 -3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -12.721 -2.476 -5.936 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -12.435 -4.100 -6.530 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -14.557 -2.215 -4.085 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -14.219 -5.651 -6.576 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -16.884 -2.802 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -16.550 -6.234 -6.090 1.00 0.00 H new ATOM 0 HH TYR A 38 -18.394 -5.698 -5.020 1.00 0.00 H new ATOM 571 N VAL A 39 -11.764 -5.446 -2.828 1.00 0.00 N ATOM 572 CA VAL A 39 -11.973 -6.732 -2.264 1.00 0.00 C ATOM 573 C VAL A 39 -13.394 -6.732 -1.758 1.00 0.00 C ATOM 574 O VAL A 39 -13.889 -5.685 -1.331 1.00 0.00 O ATOM 575 CB VAL A 39 -10.964 -7.068 -1.123 1.00 0.00 C ATOM 576 CG1 VAL A 39 -9.553 -7.188 -1.677 1.00 0.00 C ATOM 577 CG2 VAL A 39 -10.999 -6.021 -0.022 1.00 0.00 C ATOM 0 H VAL A 39 -11.558 -4.717 -2.145 1.00 0.00 H new ATOM 0 HA VAL A 39 -11.807 -7.505 -3.014 1.00 0.00 H new ATOM 0 HB VAL A 39 -11.263 -8.024 -0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.863 -7.423 -0.867 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.521 -7.983 -2.422 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.262 -6.245 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -10.284 -6.287 0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.738 -5.048 -0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.001 -5.976 0.406 1.00 0.00 H new ATOM 587 N PHE A 40 -14.070 -7.840 -1.852 1.00 0.00 N ATOM 588 CA PHE A 40 -15.462 -7.889 -1.452 1.00 0.00 C ATOM 589 C PHE A 40 -15.591 -7.573 0.049 1.00 0.00 C ATOM 590 O PHE A 40 -14.814 -8.096 0.855 1.00 0.00 O ATOM 591 CB PHE A 40 -16.071 -9.262 -1.785 1.00 0.00 C ATOM 592 CG PHE A 40 -17.549 -9.346 -1.544 1.00 0.00 C ATOM 593 CD1 PHE A 40 -18.437 -8.838 -2.473 1.00 0.00 C ATOM 594 CD2 PHE A 40 -18.050 -9.912 -0.385 1.00 0.00 C ATOM 595 CE1 PHE A 40 -19.795 -8.893 -2.253 1.00 0.00 C ATOM 596 CE2 PHE A 40 -19.404 -9.967 -0.159 1.00 0.00 C ATOM 597 CZ PHE A 40 -20.279 -9.457 -1.096 1.00 0.00 C ATOM 0 H PHE A 40 -13.691 -8.721 -2.199 1.00 0.00 H new ATOM 0 HA PHE A 40 -16.017 -7.135 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -15.870 -9.494 -2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -15.571 -10.025 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -18.061 -8.393 -3.382 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -17.369 -10.315 0.350 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -20.479 -8.494 -2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -19.783 -10.409 0.751 1.00 0.00 H new ATOM 0 HZ PHE A 40 -21.344 -9.501 -0.921 1.00 0.00 H new ATOM 607 N PRO A 41 -16.552 -6.709 0.456 1.00 0.00 N ATOM 608 CA PRO A 41 -17.506 -6.044 -0.429 1.00 0.00 C ATOM 609 C PRO A 41 -17.234 -4.535 -0.645 1.00 0.00 C ATOM 610 O PRO A 41 -18.128 -3.815 -1.090 1.00 0.00 O ATOM 611 CB PRO A 41 -18.801 -6.199 0.383 1.00 0.00 C ATOM 612 CG PRO A 41 -18.363 -6.274 1.832 1.00 0.00 C ATOM 613 CD PRO A 41 -16.852 -6.376 1.842 1.00 0.00 C ATOM 0 HA PRO A 41 -17.491 -6.467 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -19.471 -5.355 0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -19.343 -7.098 0.090 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -18.692 -5.390 2.379 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.810 -7.138 2.324 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -16.384 -5.440 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -16.501 -7.145 2.530 1.00 0.00 H new ATOM 621 N ALA A 42 -16.025 -4.062 -0.369 1.00 0.00 N ATOM 622 CA ALA A 42 -15.754 -2.625 -0.456 1.00 0.00 C ATOM 623 C ALA A 42 -14.269 -2.322 -0.596 1.00 0.00 C ATOM 624 O ALA A 42 -13.415 -3.080 -0.104 1.00 0.00 O ATOM 625 CB ALA A 42 -16.320 -1.898 0.762 1.00 0.00 C ATOM 0 H ALA A 42 -15.229 -4.635 -0.088 1.00 0.00 H new ATOM 0 HA ALA A 42 -16.249 -2.264 -1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -16.109 -0.832 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -17.398 -2.052 0.809 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -15.857 -2.291 1.668 1.00 0.00 H new ATOM 631 N HIS A 43 -13.981 -1.197 -1.253 1.00 0.00 N ATOM 632 CA HIS A 43 -12.619 -0.712 -1.483 1.00 0.00 C ATOM 633 C HIS A 43 -11.861 -0.459 -0.195 1.00 0.00 C ATOM 634 O HIS A 43 -12.360 0.198 0.740 1.00 0.00 O ATOM 635 CB HIS A 43 -12.603 0.584 -2.307 1.00 0.00 C ATOM 636 CG HIS A 43 -12.896 0.431 -3.766 1.00 0.00 C ATOM 637 ND1 HIS A 43 -13.950 1.033 -4.402 1.00 0.00 N ATOM 638 CD2 HIS A 43 -12.207 -0.219 -4.725 1.00 0.00 C ATOM 639 CE1 HIS A 43 -13.878 0.743 -5.701 1.00 0.00 C ATOM 640 NE2 HIS A 43 -12.828 -0.019 -5.953 1.00 0.00 N ATOM 0 H HIS A 43 -14.699 -0.588 -1.646 1.00 0.00 H new ATOM 0 HA HIS A 43 -12.125 -1.511 -2.036 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -13.331 1.273 -1.880 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -11.623 1.049 -2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.313 -0.803 -4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -14.582 1.084 -6.446 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -12.534 -0.384 -6.859 1.00 0.00 H new ATOM 648 N LYS A 44 -10.655 -0.953 -0.166 1.00 0.00 N ATOM 649 CA LYS A 44 -9.762 -0.800 0.953 1.00 0.00 C ATOM 650 C LYS A 44 -8.422 -0.340 0.446 1.00 0.00 C ATOM 651 O LYS A 44 -8.086 -0.599 -0.720 1.00 0.00 O ATOM 652 CB LYS A 44 -9.612 -2.128 1.674 1.00 0.00 C ATOM 653 CG LYS A 44 -10.887 -2.591 2.330 1.00 0.00 C ATOM 654 CD LYS A 44 -10.767 -3.972 2.917 1.00 0.00 C ATOM 655 CE LYS A 44 -11.970 -4.292 3.779 1.00 0.00 C ATOM 656 NZ LYS A 44 -13.238 -4.214 3.020 1.00 0.00 N ATOM 0 H LYS A 44 -10.254 -1.486 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.164 -0.064 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.280 -2.885 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.833 -2.038 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -11.163 -1.888 3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -11.693 -2.581 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.681 -4.707 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.857 -4.042 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.860 -5.293 4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.008 -3.598 4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.020 -4.554 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.417 -3.228 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.169 -4.805 2.167 1.00 0.00 H new ATOM 670 N CYS A 45 -7.684 0.370 1.274 1.00 0.00 N ATOM 671 CA CYS A 45 -6.364 0.814 0.896 1.00 0.00 C ATOM 672 C CYS A 45 -5.433 -0.324 1.059 1.00 0.00 C ATOM 673 O CYS A 45 -5.125 -0.727 2.170 1.00 0.00 O ATOM 674 CB CYS A 45 -5.869 1.980 1.750 1.00 0.00 C ATOM 675 SG CYS A 45 -6.826 3.515 1.610 1.00 0.00 S ATOM 0 H CYS A 45 -7.977 0.650 2.210 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.407 1.162 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.868 1.667 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.835 2.192 1.480 1.00 0.00 H new ATOM 680 N ILE A 46 -5.051 -0.895 -0.017 1.00 0.00 N ATOM 681 CA ILE A 46 -4.139 -1.960 0.051 1.00 0.00 C ATOM 682 C ILE A 46 -2.807 -1.402 -0.366 1.00 0.00 C ATOM 683 O ILE A 46 -2.716 -0.685 -1.397 1.00 0.00 O ATOM 684 CB ILE A 46 -4.542 -3.147 -0.858 1.00 0.00 C ATOM 685 CG1 ILE A 46 -6.031 -3.508 -0.706 1.00 0.00 C ATOM 686 CG2 ILE A 46 -3.716 -4.356 -0.495 1.00 0.00 C ATOM 687 CD1 ILE A 46 -6.450 -3.959 0.678 1.00 0.00 C ATOM 0 H ILE A 46 -5.358 -0.640 -0.956 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.113 -2.363 1.063 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.364 -2.847 -1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -6.629 -2.640 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.270 -4.300 -1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.997 -5.194 -1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.659 -4.131 -0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.894 -4.619 0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.515 -4.189 0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.886 -4.849 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -6.250 -3.164 1.396 1.00 0.00 H new ATOM 699 N CYS A 47 -1.810 -1.653 0.426 1.00 0.00 N ATOM 700 CA CYS A 47 -0.502 -1.148 0.176 1.00 0.00 C ATOM 701 C CYS A 47 0.211 -2.082 -0.778 1.00 0.00 C ATOM 702 O CYS A 47 0.100 -3.300 -0.671 1.00 0.00 O ATOM 703 CB CYS A 47 0.252 -1.001 1.498 1.00 0.00 C ATOM 704 SG CYS A 47 -0.624 0.040 2.726 1.00 0.00 S ATOM 0 H CYS A 47 -1.886 -2.220 1.271 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.554 -0.162 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.418 -1.990 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.233 -0.569 1.302 1.00 0.00 H new ATOM 709 N TYR A 48 0.890 -1.529 -1.730 1.00 0.00 N ATOM 710 CA TYR A 48 1.562 -2.307 -2.727 1.00 0.00 C ATOM 711 C TYR A 48 3.046 -2.220 -2.563 1.00 0.00 C ATOM 712 O TYR A 48 3.627 -1.134 -2.545 1.00 0.00 O ATOM 713 CB TYR A 48 1.129 -1.903 -4.139 1.00 0.00 C ATOM 714 CG TYR A 48 -0.267 -2.355 -4.501 1.00 0.00 C ATOM 715 CD1 TYR A 48 -1.379 -1.577 -4.211 1.00 0.00 C ATOM 716 CD2 TYR A 48 -0.473 -3.578 -5.118 1.00 0.00 C ATOM 717 CE1 TYR A 48 -2.649 -2.011 -4.524 1.00 0.00 C ATOM 718 CE2 TYR A 48 -1.734 -4.012 -5.440 1.00 0.00 C ATOM 719 CZ TYR A 48 -2.817 -3.229 -5.139 1.00 0.00 C ATOM 720 OH TYR A 48 -4.069 -3.673 -5.441 1.00 0.00 O ATOM 0 H TYR A 48 0.996 -0.521 -1.841 1.00 0.00 H new ATOM 0 HA TYR A 48 1.273 -3.349 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 48 1.185 -0.818 -4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.834 -2.320 -4.858 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.247 -0.618 -3.733 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.377 -4.203 -5.350 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.506 -1.398 -4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.872 -4.966 -5.928 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.010 -4.551 -5.873 1.00 0.00 H new ATOM 730 N PHE A 49 3.640 -3.348 -2.420 1.00 0.00 N ATOM 731 CA PHE A 49 5.050 -3.481 -2.229 1.00 0.00 C ATOM 732 C PHE A 49 5.679 -3.999 -3.508 1.00 0.00 C ATOM 733 O PHE A 49 4.978 -4.576 -4.348 1.00 0.00 O ATOM 734 CB PHE A 49 5.324 -4.429 -1.050 1.00 0.00 C ATOM 735 CG PHE A 49 4.965 -3.841 0.284 1.00 0.00 C ATOM 736 CD1 PHE A 49 3.671 -3.910 0.785 1.00 0.00 C ATOM 737 CD2 PHE A 49 5.931 -3.202 1.033 1.00 0.00 C ATOM 738 CE1 PHE A 49 3.368 -3.348 2.001 1.00 0.00 C ATOM 739 CE2 PHE A 49 5.626 -2.646 2.250 1.00 0.00 C ATOM 740 CZ PHE A 49 4.345 -2.718 2.734 1.00 0.00 C ATOM 0 H PHE A 49 3.146 -4.240 -2.432 1.00 0.00 H new ATOM 0 HA PHE A 49 5.491 -2.512 -1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.761 -5.351 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.380 -4.698 -1.048 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.900 -4.408 0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.941 -3.138 0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.359 -3.401 2.382 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.394 -2.152 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.104 -2.280 3.691 1.00 0.00 H new ATOM 750 N PRO A 50 6.974 -3.777 -3.715 1.00 0.00 N ATOM 751 CA PRO A 50 7.639 -4.256 -4.893 1.00 0.00 C ATOM 752 C PRO A 50 7.939 -5.750 -4.795 1.00 0.00 C ATOM 753 O PRO A 50 8.677 -6.198 -3.917 1.00 0.00 O ATOM 754 CB PRO A 50 8.929 -3.432 -4.952 1.00 0.00 C ATOM 755 CG PRO A 50 9.204 -3.023 -3.545 1.00 0.00 C ATOM 756 CD PRO A 50 7.888 -3.043 -2.813 1.00 0.00 C ATOM 0 HA PRO A 50 7.030 -4.143 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 50 9.752 -4.020 -5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 50 8.810 -2.562 -5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 50 9.915 -3.704 -3.078 1.00 0.00 H new ATOM 0 HG3 PRO A 50 9.648 -2.028 -3.513 1.00 0.00 H new ATOM 0 HD2 PRO A 50 7.978 -3.541 -1.848 1.00 0.00 H new ATOM 0 HD3 PRO A 50 7.527 -2.033 -2.618 1.00 0.00 H new ATOM 764 N CYS A 51 7.346 -6.497 -5.651 1.00 0.00 N ATOM 765 CA CYS A 51 7.554 -7.910 -5.738 1.00 0.00 C ATOM 766 C CYS A 51 7.656 -8.262 -7.201 1.00 0.00 C ATOM 767 O CYS A 51 6.689 -8.781 -7.777 1.00 0.00 O ATOM 768 CB CYS A 51 6.403 -8.684 -5.068 1.00 0.00 C ATOM 769 SG CYS A 51 6.313 -8.531 -3.237 1.00 0.00 S ATOM 770 OXT CYS A 51 8.688 -7.920 -7.816 1.00 0.00 O ATOM 0 H CYS A 51 6.680 -6.139 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 51 8.468 -8.189 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.460 -8.339 -5.492 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.500 -9.739 -5.324 1.00 0.00 H new TER 775 CYS A 51