USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 139:sc= -1.01! USER MOD Set 1.2: A 35 CYS SG : rot 54:sc= 0.169 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0284 X(o=-3.1,f=-3.4) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -2.33 K(o=-3.1,f=-7.8!) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.68! C(o=-7!,f=-8!) USER MOD Set 2.2: A 38 SER OG : rot -157:sc= -2.34! USER MOD Set 3.1: A 4 CYS SG : rot 152:sc= 0.412 USER MOD Set 3.2: A 7 CYS SG : rot 125:sc= 0.258 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -3! X(o=-2.3!,f=-2.1) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.012 K(o=-2.3,f=-4.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0683) USER MOD Single : A 15 SER OG : rot 180:sc= -0.14 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00784 USER MOD Single : A 25 THR OG1 : rot -103:sc= -0.26! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.941! C(o=-0.94!,f=-1.3!) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.267 (180deg=-1.35!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0479) USER MOD Single : A 44 ASN : amide:sc= -1.79! K(o=-1.8!,f=-0.016) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 162:sc= -0.0462 (180deg=-0.404) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0523 USER MOD Single : A 52 LYS NZ :NH3+ 150:sc= -0.11 (180deg=-0.608) USER MOD Single : A 55 SER OG : rot 46:sc= 0.721 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.493 -2.471 -9.985 1.00 0.00 N ATOM 26 CA TYR A 2 -12.488 -1.796 -9.113 1.00 0.00 C ATOM 27 C TYR A 2 -13.849 -2.476 -9.215 1.00 0.00 C ATOM 28 O TYR A 2 -14.864 -1.817 -9.365 1.00 0.00 O ATOM 29 CB TYR A 2 -12.641 -0.345 -9.573 1.00 0.00 C ATOM 30 CG TYR A 2 -11.300 0.379 -9.449 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.880 0.869 -8.229 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.500 0.569 -10.557 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.679 1.541 -8.120 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.300 1.240 -10.447 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.879 1.730 -9.229 1.00 0.00 C ATOM 36 OH TYR A 2 -7.680 2.404 -9.121 1.00 0.00 O ATOM 0 HA TYR A 2 -12.139 -1.848 -8.082 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.987 -0.315 -10.606 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.395 0.160 -8.970 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.495 0.726 -7.353 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.816 0.189 -11.518 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.363 1.922 -7.160 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.685 1.383 -11.323 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.247 2.444 -9.999 1.00 0.00 H new ATOM 46 N ILE A 3 -13.840 -3.784 -9.140 1.00 0.00 N ATOM 47 CA ILE A 3 -15.115 -4.546 -9.227 1.00 0.00 C ATOM 48 C ILE A 3 -15.389 -5.266 -7.911 1.00 0.00 C ATOM 49 O ILE A 3 -14.760 -6.262 -7.613 1.00 0.00 O ATOM 50 CB ILE A 3 -14.970 -5.591 -10.336 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.154 -4.927 -11.695 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.067 -6.652 -10.156 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.343 -5.693 -12.743 1.00 0.00 C ATOM 0 H ILE A 3 -13.002 -4.354 -9.022 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.937 -3.862 -9.437 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.981 -6.046 -10.283 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.209 -4.918 -11.969 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.827 -3.888 -11.653 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.977 -7.405 -10.939 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.957 -7.128 -9.181 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.046 -6.177 -10.219 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.471 -5.222 -13.718 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.288 -5.678 -12.469 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.691 -6.725 -12.790 1.00 0.00 H new ATOM 65 N CYS A 4 -16.322 -4.762 -7.134 1.00 0.00 N ATOM 66 CA CYS A 4 -16.607 -5.444 -5.846 1.00 0.00 C ATOM 67 C CYS A 4 -16.858 -6.923 -6.067 1.00 0.00 C ATOM 68 O CYS A 4 -17.871 -7.314 -6.612 1.00 0.00 O ATOM 69 CB CYS A 4 -17.848 -4.837 -5.177 1.00 0.00 C ATOM 70 SG CYS A 4 -18.460 -5.701 -3.706 1.00 0.00 S ATOM 0 H CYS A 4 -16.880 -3.932 -7.334 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.737 -5.310 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.621 -3.807 -4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.651 -4.800 -5.913 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.071 -4.856 -2.929 1.00 0.00 H new ATOM 75 N GLU A 5 -15.927 -7.718 -5.639 1.00 0.00 N ATOM 76 CA GLU A 5 -16.078 -9.180 -5.808 1.00 0.00 C ATOM 77 C GLU A 5 -17.353 -9.690 -5.134 1.00 0.00 C ATOM 78 O GLU A 5 -17.825 -10.768 -5.437 1.00 0.00 O ATOM 79 CB GLU A 5 -14.870 -9.872 -5.159 1.00 0.00 C ATOM 80 CG GLU A 5 -13.583 -9.363 -5.815 1.00 0.00 C ATOM 81 CD GLU A 5 -13.579 -9.752 -7.295 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.815 -10.922 -7.548 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.342 -8.857 -8.089 1.00 0.00 O ATOM 0 H GLU A 5 -15.067 -7.418 -5.179 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.138 -9.403 -6.873 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.851 -9.668 -4.088 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.949 -10.953 -5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.513 -8.280 -5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.713 -9.788 -5.314 1.00 0.00 H new ATOM 90 N GLU A 6 -17.891 -8.908 -4.234 1.00 0.00 N ATOM 91 CA GLU A 6 -19.121 -9.338 -3.545 1.00 0.00 C ATOM 92 C GLU A 6 -20.358 -9.016 -4.382 1.00 0.00 C ATOM 93 O GLU A 6 -21.050 -9.904 -4.837 1.00 0.00 O ATOM 94 CB GLU A 6 -19.203 -8.591 -2.207 1.00 0.00 C ATOM 95 CG GLU A 6 -19.966 -9.451 -1.197 1.00 0.00 C ATOM 96 CD GLU A 6 -21.383 -9.707 -1.714 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.015 -8.725 -2.068 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.754 -10.869 -1.725 1.00 0.00 O ATOM 0 H GLU A 6 -17.527 -7.997 -3.955 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.090 -10.416 -3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.201 -8.375 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.707 -7.634 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.447 -10.397 -1.043 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.005 -8.948 -0.231 1.00 0.00 H new ATOM 105 N CYS A 7 -20.614 -7.748 -4.571 1.00 0.00 N ATOM 106 CA CYS A 7 -21.801 -7.359 -5.375 1.00 0.00 C ATOM 107 C CYS A 7 -21.489 -7.435 -6.859 1.00 0.00 C ATOM 108 O CYS A 7 -22.183 -8.091 -7.612 1.00 0.00 O ATOM 109 CB CYS A 7 -22.169 -5.904 -5.050 1.00 0.00 C ATOM 110 SG CYS A 7 -22.223 -5.414 -3.328 1.00 0.00 S ATOM 0 H CYS A 7 -20.057 -6.975 -4.206 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.619 -8.039 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.454 -5.257 -5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.148 -5.702 -5.485 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.449 -4.385 -3.145 1.00 0.00 H new ATOM 115 N GLY A 8 -20.443 -6.754 -7.245 1.00 0.00 N ATOM 116 CA GLY A 8 -20.038 -6.750 -8.678 1.00 0.00 C ATOM 117 C GLY A 8 -20.121 -5.328 -9.232 1.00 0.00 C ATOM 118 O GLY A 8 -20.087 -5.120 -10.429 1.00 0.00 O ATOM 0 H GLY A 8 -19.851 -6.199 -6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.022 -7.132 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.687 -7.413 -9.251 1.00 0.00 H new ATOM 122 N ILE A 9 -20.228 -4.372 -8.343 1.00 0.00 N ATOM 123 CA ILE A 9 -20.313 -2.968 -8.795 1.00 0.00 C ATOM 124 C ILE A 9 -19.080 -2.600 -9.613 1.00 0.00 C ATOM 125 O ILE A 9 -17.969 -2.833 -9.187 1.00 0.00 O ATOM 126 CB ILE A 9 -20.403 -2.059 -7.557 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.992 -0.712 -7.950 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.991 -1.824 -6.985 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.514 -0.766 -7.794 1.00 0.00 C ATOM 0 H ILE A 9 -20.259 -4.511 -7.333 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.195 -2.839 -9.422 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.036 -2.540 -6.812 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.577 0.077 -7.323 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.728 -0.472 -8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.056 -1.180 -6.108 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.550 -2.779 -6.701 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.367 -1.346 -7.740 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.943 0.196 -8.074 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.919 -1.545 -8.440 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.766 -0.987 -6.757 1.00 0.00 H new ATOM 141 N ARG A 10 -19.299 -2.034 -10.772 1.00 0.00 N ATOM 142 CA ARG A 10 -18.144 -1.646 -11.628 1.00 0.00 C ATOM 143 C ARG A 10 -17.939 -0.137 -11.623 1.00 0.00 C ATOM 144 O ARG A 10 -18.732 0.599 -12.176 1.00 0.00 O ATOM 145 CB ARG A 10 -18.444 -2.102 -13.067 1.00 0.00 C ATOM 146 CG ARG A 10 -17.137 -2.145 -13.872 1.00 0.00 C ATOM 147 CD ARG A 10 -17.389 -2.853 -15.204 1.00 0.00 C ATOM 148 NE ARG A 10 -18.263 -1.993 -16.053 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.556 -2.171 -16.031 1.00 0.00 C ATOM 150 NH1 ARG A 10 -20.026 -3.389 -16.047 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.336 -1.125 -15.998 1.00 0.00 N ATOM 0 H ARG A 10 -20.220 -1.826 -11.158 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.239 -2.116 -11.242 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.911 -3.087 -13.058 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.151 -1.418 -13.537 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.771 -1.133 -14.048 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.366 -2.670 -13.308 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.444 -3.047 -15.712 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.863 -3.819 -15.033 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.854 -1.271 -16.646 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.386 -4.182 -16.076 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -21.034 -3.547 -16.030 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.933 -0.188 -15.990 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.349 -1.244 -15.980 1.00 0.00 H new ATOM 178 N LYS A 12 -14.999 2.664 -12.496 1.00 0.00 N ATOM 179 CA LYS A 12 -13.636 2.967 -12.990 1.00 0.00 C ATOM 180 C LYS A 12 -12.963 4.062 -12.165 1.00 0.00 C ATOM 181 O LYS A 12 -11.920 4.560 -12.546 1.00 0.00 O ATOM 182 CB LYS A 12 -13.745 3.446 -14.443 1.00 0.00 C ATOM 183 CG LYS A 12 -14.376 2.336 -15.291 1.00 0.00 C ATOM 184 CD LYS A 12 -15.649 2.864 -15.962 1.00 0.00 C ATOM 185 CE LYS A 12 -15.271 3.928 -16.998 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.484 3.409 -18.378 1.00 0.00 N ATOM 0 HA LYS A 12 -13.032 2.063 -12.909 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.351 4.350 -14.496 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.758 3.700 -14.830 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.669 1.995 -16.047 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.613 1.476 -14.665 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -16.186 2.047 -16.443 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -16.318 3.289 -15.214 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.871 4.825 -16.843 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.228 4.216 -16.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.223 4.142 -19.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.893 2.567 -18.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.485 3.156 -18.503 1.00 0.00 H new ATOM 200 N LYS A 13 -13.568 4.418 -11.053 1.00 0.00 N ATOM 201 CA LYS A 13 -12.970 5.484 -10.193 1.00 0.00 C ATOM 202 C LYS A 13 -12.783 4.977 -8.736 1.00 0.00 C ATOM 203 O LYS A 13 -13.668 4.337 -8.202 1.00 0.00 O ATOM 204 CB LYS A 13 -13.946 6.672 -10.163 1.00 0.00 C ATOM 205 CG LYS A 13 -13.775 7.505 -11.437 1.00 0.00 C ATOM 206 CD LYS A 13 -14.766 8.671 -11.406 1.00 0.00 C ATOM 207 CE LYS A 13 -14.343 9.723 -12.434 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.418 9.166 -13.813 1.00 0.00 N ATOM 0 H LYS A 13 -14.441 4.019 -10.709 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.999 5.768 -10.598 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.972 6.312 -10.086 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.758 7.289 -9.284 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.754 7.880 -11.507 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.949 6.886 -12.318 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.772 8.314 -11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.796 9.111 -10.409 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.988 10.598 -12.354 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.326 10.056 -12.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.277 9.930 -14.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.678 8.446 -13.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.352 8.733 -13.962 1.00 0.00 H new ATOM 222 N PRO A 14 -11.632 5.267 -8.103 1.00 0.00 N ATOM 223 CA PRO A 14 -11.398 4.819 -6.725 1.00 0.00 C ATOM 224 C PRO A 14 -12.402 5.444 -5.766 1.00 0.00 C ATOM 225 O PRO A 14 -13.093 4.754 -5.061 1.00 0.00 O ATOM 226 CB PRO A 14 -9.984 5.319 -6.374 1.00 0.00 C ATOM 227 CG PRO A 14 -9.482 6.175 -7.569 1.00 0.00 C ATOM 228 CD PRO A 14 -10.512 6.032 -8.697 1.00 0.00 C ATOM 0 HA PRO A 14 -11.501 3.737 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.003 5.911 -5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.313 4.478 -6.196 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.376 7.219 -7.276 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.500 5.835 -7.900 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.845 7.007 -9.052 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.088 5.509 -9.554 1.00 0.00 H new ATOM 236 N SER A 15 -12.459 6.745 -5.758 1.00 0.00 N ATOM 237 CA SER A 15 -13.415 7.418 -4.847 1.00 0.00 C ATOM 238 C SER A 15 -14.777 6.734 -4.894 1.00 0.00 C ATOM 239 O SER A 15 -15.475 6.670 -3.904 1.00 0.00 O ATOM 240 CB SER A 15 -13.576 8.875 -5.303 1.00 0.00 C ATOM 241 OG SER A 15 -14.184 8.774 -6.583 1.00 0.00 O ATOM 0 H SER A 15 -11.891 7.363 -6.337 1.00 0.00 H new ATOM 0 HA SER A 15 -13.033 7.368 -3.827 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.197 9.443 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.614 9.384 -5.358 1.00 0.00 H new ATOM 0 HG SER A 15 -14.326 9.672 -6.950 1.00 0.00 H new ATOM 247 N MET A 16 -15.128 6.224 -6.047 1.00 0.00 N ATOM 248 CA MET A 16 -16.439 5.542 -6.168 1.00 0.00 C ATOM 249 C MET A 16 -16.376 4.156 -5.536 1.00 0.00 C ATOM 250 O MET A 16 -17.075 3.879 -4.583 1.00 0.00 O ATOM 251 CB MET A 16 -16.781 5.404 -7.653 1.00 0.00 C ATOM 252 CG MET A 16 -17.317 6.741 -8.168 1.00 0.00 C ATOM 253 SD MET A 16 -18.820 7.387 -7.392 1.00 0.00 S ATOM 254 CE MET A 16 -18.950 8.901 -8.375 1.00 0.00 C ATOM 0 H MET A 16 -14.566 6.252 -6.898 1.00 0.00 H new ATOM 0 HA MET A 16 -17.201 6.127 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.896 5.111 -8.217 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.525 4.620 -7.797 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.530 7.487 -8.053 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.506 6.640 -9.237 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.826 9.466 -8.058 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.056 9.507 -8.230 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.046 8.643 -9.430 1.00 0.00 H new ATOM 264 N LEU A 17 -15.539 3.304 -6.075 1.00 0.00 N ATOM 265 CA LEU A 17 -15.436 1.946 -5.501 1.00 0.00 C ATOM 266 C LEU A 17 -15.089 2.085 -4.029 1.00 0.00 C ATOM 267 O LEU A 17 -15.754 1.555 -3.169 1.00 0.00 O ATOM 268 CB LEU A 17 -14.302 1.200 -6.230 1.00 0.00 C ATOM 269 CG LEU A 17 -14.445 -0.337 -6.065 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.469 -0.706 -4.576 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.734 -0.839 -6.753 1.00 0.00 C ATOM 0 H LEU A 17 -14.935 3.494 -6.875 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.371 1.396 -5.613 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.316 1.458 -7.289 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.338 1.523 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.588 -0.817 -6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.570 -1.786 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.541 -0.380 -4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.313 -0.214 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.817 -1.918 -6.627 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.600 -0.353 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.696 -0.600 -7.816 1.00 0.00 H new ATOM 283 N LYS A 18 -14.045 2.820 -3.778 1.00 0.00 N ATOM 284 CA LYS A 18 -13.607 3.036 -2.379 1.00 0.00 C ATOM 285 C LYS A 18 -14.818 3.237 -1.465 1.00 0.00 C ATOM 286 O LYS A 18 -14.984 2.545 -0.483 1.00 0.00 O ATOM 287 CB LYS A 18 -12.738 4.307 -2.347 1.00 0.00 C ATOM 288 CG LYS A 18 -12.331 4.615 -0.905 1.00 0.00 C ATOM 289 CD LYS A 18 -10.821 4.852 -0.853 1.00 0.00 C ATOM 290 CE LYS A 18 -10.418 5.211 0.578 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.667 6.497 0.600 1.00 0.00 N ATOM 0 H LYS A 18 -13.475 3.282 -4.487 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.048 2.168 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.850 4.168 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.290 5.148 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.863 5.495 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.605 3.787 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.289 3.959 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.543 5.656 -1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.307 5.291 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.803 4.416 0.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.401 6.727 1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.809 6.408 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.267 7.256 0.217 1.00 0.00 H new ATOM 305 N LYS A 19 -15.650 4.176 -1.806 1.00 0.00 N ATOM 306 CA LYS A 19 -16.837 4.415 -0.964 1.00 0.00 C ATOM 307 C LYS A 19 -17.749 3.193 -0.963 1.00 0.00 C ATOM 308 O LYS A 19 -18.321 2.843 0.048 1.00 0.00 O ATOM 309 CB LYS A 19 -17.614 5.609 -1.536 1.00 0.00 C ATOM 310 CG LYS A 19 -17.599 6.752 -0.518 1.00 0.00 C ATOM 311 CD LYS A 19 -18.310 7.967 -1.119 1.00 0.00 C ATOM 312 CE LYS A 19 -18.955 8.785 0.004 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.655 9.977 -0.556 1.00 0.00 N ATOM 0 H LYS A 19 -15.557 4.780 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.513 4.616 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.165 5.935 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.640 5.318 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.095 6.443 0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.573 7.009 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.599 8.583 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.070 7.643 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.663 8.165 0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.192 9.104 0.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.087 10.521 0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.971 10.576 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.396 9.666 -1.216 1.00 0.00 H new ATOM 327 N HIS A 20 -17.854 2.550 -2.095 1.00 0.00 N ATOM 328 CA HIS A 20 -18.726 1.356 -2.164 1.00 0.00 C ATOM 329 C HIS A 20 -18.230 0.253 -1.234 1.00 0.00 C ATOM 330 O HIS A 20 -18.998 -0.306 -0.476 1.00 0.00 O ATOM 331 CB HIS A 20 -18.727 0.814 -3.602 1.00 0.00 C ATOM 332 CG HIS A 20 -19.493 -0.497 -3.630 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.638 -0.681 -4.162 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.136 -1.713 -3.096 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.023 -1.891 -4.004 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.121 -2.576 -3.339 1.00 0.00 N ATOM 0 H HIS A 20 -17.378 2.800 -2.962 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.729 1.651 -1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.188 1.535 -4.277 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.705 0.661 -3.949 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.174 0.039 -4.647 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.217 -1.930 -2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.958 -2.292 -4.366 1.00 0.00 H new ATOM 344 N ILE A 21 -16.955 -0.047 -1.302 1.00 0.00 N ATOM 345 CA ILE A 21 -16.433 -1.118 -0.416 1.00 0.00 C ATOM 346 C ILE A 21 -16.764 -0.806 1.036 1.00 0.00 C ATOM 347 O ILE A 21 -16.979 -1.699 1.833 1.00 0.00 O ATOM 348 CB ILE A 21 -14.898 -1.254 -0.597 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.480 -2.711 -0.374 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.162 -0.408 0.463 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.049 -3.603 -1.487 1.00 0.00 C ATOM 0 H ILE A 21 -16.273 0.394 -1.919 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.906 -2.062 -0.687 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.644 -0.920 -1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.393 -2.786 -0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.838 -3.055 0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.085 -0.511 0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.444 0.639 0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.436 -0.754 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.745 -4.636 -1.317 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.137 -3.540 -1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.670 -3.267 -2.452 1.00 0.00 H new ATOM 363 N ARG A 22 -16.820 0.463 1.360 1.00 0.00 N ATOM 364 CA ARG A 22 -17.139 0.825 2.758 1.00 0.00 C ATOM 365 C ARG A 22 -18.601 0.546 3.054 1.00 0.00 C ATOM 366 O ARG A 22 -18.942 0.120 4.130 1.00 0.00 O ATOM 367 CB ARG A 22 -16.868 2.324 2.957 1.00 0.00 C ATOM 368 CG ARG A 22 -15.367 2.544 3.137 1.00 0.00 C ATOM 369 CD ARG A 22 -15.109 4.025 3.417 1.00 0.00 C ATOM 370 NE ARG A 22 -13.641 4.271 3.411 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.197 5.492 3.530 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.931 6.476 3.087 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.034 5.688 4.088 1.00 0.00 N ATOM 0 H ARG A 22 -16.661 1.244 0.724 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.520 0.232 3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.230 2.888 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.409 2.691 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.994 1.935 3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.831 2.232 2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.597 4.641 2.662 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.534 4.305 4.381 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.989 3.493 3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.835 6.284 2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.600 7.437 3.171 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.488 4.894 4.422 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.670 6.636 4.190 1.00 0.00 H new ATOM 387 N THR A 23 -19.438 0.770 2.082 1.00 0.00 N ATOM 388 CA THR A 23 -20.881 0.520 2.302 1.00 0.00 C ATOM 389 C THR A 23 -21.092 -0.844 2.944 1.00 0.00 C ATOM 390 O THR A 23 -22.103 -1.085 3.571 1.00 0.00 O ATOM 391 CB THR A 23 -21.594 0.553 0.940 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.239 1.795 0.365 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.125 0.629 1.108 1.00 0.00 C ATOM 0 H THR A 23 -19.186 1.112 1.155 1.00 0.00 H new ATOM 0 HA THR A 23 -21.284 1.285 2.966 1.00 0.00 H new ATOM 0 HB THR A 23 -21.322 -0.333 0.365 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.663 1.881 -0.515 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.598 0.651 0.126 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.474 -0.244 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.386 1.534 1.657 1.00 0.00 H new ATOM 401 N HIS A 24 -20.134 -1.715 2.780 1.00 0.00 N ATOM 402 CA HIS A 24 -20.276 -3.066 3.383 1.00 0.00 C ATOM 403 C HIS A 24 -19.962 -3.011 4.874 1.00 0.00 C ATOM 404 O HIS A 24 -19.741 -4.026 5.506 1.00 0.00 O ATOM 405 CB HIS A 24 -19.281 -4.021 2.700 1.00 0.00 C ATOM 406 CG HIS A 24 -19.831 -4.446 1.335 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.732 -5.339 1.140 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.487 -4.001 0.071 1.00 0.00 C ATOM 409 CE1 HIS A 24 -20.966 -5.481 -0.114 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.217 -4.673 -0.816 1.00 0.00 N ATOM 0 H HIS A 24 -19.271 -1.551 2.261 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.299 -3.416 3.244 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.316 -3.530 2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.115 -4.898 3.326 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.198 -5.864 1.880 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.754 -3.241 -0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -21.683 -6.173 -0.531 1.00 0.00 H new ATOM 418 N THR A 25 -19.950 -1.814 5.408 1.00 0.00 N ATOM 419 CA THR A 25 -19.656 -1.645 6.848 1.00 0.00 C ATOM 420 C THR A 25 -20.931 -1.372 7.626 1.00 0.00 C ATOM 421 O THR A 25 -21.752 -2.246 7.818 1.00 0.00 O ATOM 422 CB THR A 25 -18.736 -0.430 6.994 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.399 0.620 6.335 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.435 -0.625 6.203 1.00 0.00 C ATOM 0 H THR A 25 -20.133 -0.949 4.899 1.00 0.00 H new ATOM 0 HA THR A 25 -19.193 -2.553 7.234 1.00 0.00 H new ATOM 0 HB THR A 25 -18.516 -0.260 8.048 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.982 0.773 5.462 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.800 0.253 6.324 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.911 -1.506 6.575 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.668 -0.761 5.147 1.00 0.00 H new ATOM 432 N ASP A 26 -21.066 -0.155 8.058 1.00 0.00 N ATOM 433 CA ASP A 26 -22.270 0.226 8.827 1.00 0.00 C ATOM 434 C ASP A 26 -22.589 1.684 8.567 1.00 0.00 C ATOM 435 O ASP A 26 -23.157 2.369 9.394 1.00 0.00 O ATOM 436 CB ASP A 26 -21.984 0.027 10.321 1.00 0.00 C ATOM 437 CG ASP A 26 -21.821 -1.467 10.608 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.850 -2.104 10.765 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.677 -1.888 10.655 1.00 0.00 O ATOM 0 H ASP A 26 -20.390 0.594 7.910 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.117 -0.390 8.525 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.079 0.565 10.605 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.799 0.437 10.917 1.00 0.00 H new ATOM 444 N VAL A 27 -22.209 2.120 7.405 1.00 0.00 N ATOM 445 CA VAL A 27 -22.456 3.528 7.015 1.00 0.00 C ATOM 446 C VAL A 27 -23.716 3.643 6.156 1.00 0.00 C ATOM 447 O VAL A 27 -23.731 4.312 5.143 1.00 0.00 O ATOM 448 CB VAL A 27 -21.232 4.003 6.217 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.014 3.077 5.015 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.458 5.439 5.730 1.00 0.00 C ATOM 0 H VAL A 27 -21.733 1.555 6.702 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.607 4.142 7.903 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.350 3.977 6.857 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.146 3.414 4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.846 2.059 5.366 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.896 3.099 4.374 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.588 5.773 5.164 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.340 5.472 5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.606 6.095 6.588 1.00 0.00 H new ATOM 460 N ARG A 28 -24.749 2.980 6.595 1.00 0.00 N ATOM 461 CA ARG A 28 -26.040 3.003 5.859 1.00 0.00 C ATOM 462 C ARG A 28 -27.160 3.568 6.765 1.00 0.00 C ATOM 463 O ARG A 28 -27.899 2.815 7.367 1.00 0.00 O ATOM 464 CB ARG A 28 -26.389 1.548 5.518 1.00 0.00 C ATOM 465 CG ARG A 28 -25.500 1.063 4.371 1.00 0.00 C ATOM 466 CD ARG A 28 -25.189 -0.422 4.573 1.00 0.00 C ATOM 467 NE ARG A 28 -24.500 -0.942 3.358 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.903 -2.061 2.820 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.116 -2.135 2.350 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.074 -3.068 2.767 1.00 0.00 N ATOM 0 H ARG A 28 -24.752 2.416 7.445 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.954 3.624 4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.248 0.915 6.394 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.439 1.472 5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.002 1.216 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.576 1.640 4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.558 -0.559 5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.109 -0.979 4.752 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.720 -0.427 2.950 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.735 -1.326 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.447 -3.002 1.926 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.130 -2.972 3.142 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.370 -3.951 2.351 1.00 0.00 H new ATOM 484 N PRO A 29 -27.266 4.893 6.849 1.00 0.00 N ATOM 485 CA PRO A 29 -28.296 5.528 7.687 1.00 0.00 C ATOM 486 C PRO A 29 -29.718 5.117 7.298 1.00 0.00 C ATOM 487 O PRO A 29 -30.620 5.179 8.109 1.00 0.00 O ATOM 488 CB PRO A 29 -28.108 7.042 7.465 1.00 0.00 C ATOM 489 CG PRO A 29 -26.834 7.230 6.593 1.00 0.00 C ATOM 490 CD PRO A 29 -26.386 5.835 6.131 1.00 0.00 C ATOM 0 HA PRO A 29 -28.181 5.225 8.728 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.980 7.468 6.968 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.000 7.559 8.418 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.046 7.869 5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.045 7.717 7.166 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.488 5.725 5.051 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.338 5.657 6.372 1.00 0.00 H new ATOM 498 N TYR A 30 -29.902 4.707 6.075 1.00 0.00 N ATOM 499 CA TYR A 30 -31.268 4.296 5.655 1.00 0.00 C ATOM 500 C TYR A 30 -31.578 2.880 6.149 1.00 0.00 C ATOM 501 O TYR A 30 -31.360 1.916 5.448 1.00 0.00 O ATOM 502 CB TYR A 30 -31.336 4.324 4.117 1.00 0.00 C ATOM 503 CG TYR A 30 -31.026 5.741 3.622 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.869 6.789 3.931 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.900 5.990 2.861 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.592 8.065 3.487 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.625 7.268 2.418 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.467 8.315 2.727 1.00 0.00 C ATOM 509 OH TYR A 30 -30.190 9.591 2.285 1.00 0.00 O ATOM 0 H TYR A 30 -29.179 4.639 5.359 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.999 4.982 6.083 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.622 3.615 3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.326 4.017 3.780 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.753 6.609 4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.231 5.180 2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.261 8.876 3.736 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.742 7.450 1.824 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.359 9.584 1.765 1.00 0.00 H new ATOM 519 N HIS A 31 -32.083 2.790 7.358 1.00 0.00 N ATOM 520 CA HIS A 31 -32.416 1.448 7.926 1.00 0.00 C ATOM 521 C HIS A 31 -33.919 1.178 7.861 1.00 0.00 C ATOM 522 O HIS A 31 -34.717 2.068 8.078 1.00 0.00 O ATOM 523 CB HIS A 31 -31.999 1.439 9.408 1.00 0.00 C ATOM 524 CG HIS A 31 -30.478 1.302 9.525 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.872 0.239 9.801 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.492 2.259 9.384 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.614 0.425 9.850 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.280 1.687 9.596 1.00 0.00 N ATOM 0 H HIS A 31 -32.277 3.583 7.970 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.893 0.685 7.350 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.328 2.359 9.892 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.487 0.614 9.926 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.659 3.298 9.143 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.899 -0.353 10.073 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.354 2.114 9.568 1.00 0.00 H new ATOM 536 N CYS A 32 -34.285 -0.048 7.563 1.00 0.00 N ATOM 537 CA CYS A 32 -35.732 -0.367 7.489 1.00 0.00 C ATOM 538 C CYS A 32 -36.377 -0.192 8.862 1.00 0.00 C ATOM 539 O CYS A 32 -35.740 -0.401 9.876 1.00 0.00 O ATOM 540 CB CYS A 32 -35.906 -1.834 7.052 1.00 0.00 C ATOM 541 SG CYS A 32 -37.511 -2.600 7.414 1.00 0.00 S ATOM 0 H CYS A 32 -33.651 -0.824 7.372 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.206 0.304 6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.734 -1.893 5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.128 -2.428 7.532 1.00 0.00 H new ATOM 0 HG CYS A 32 -37.888 -3.318 6.398 1.00 0.00 H new ATOM 546 N THR A 33 -37.625 0.187 8.874 1.00 0.00 N ATOM 547 CA THR A 33 -38.312 0.376 10.178 1.00 0.00 C ATOM 548 C THR A 33 -38.765 -0.967 10.752 1.00 0.00 C ATOM 549 O THR A 33 -39.560 -1.018 11.670 1.00 0.00 O ATOM 550 CB THR A 33 -39.537 1.267 9.954 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.018 2.553 9.681 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.333 1.442 11.255 1.00 0.00 C ATOM 0 H THR A 33 -38.192 0.372 8.046 1.00 0.00 H new ATOM 0 HA THR A 33 -37.622 0.837 10.884 1.00 0.00 H new ATOM 0 HB THR A 33 -40.168 0.837 9.176 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.757 3.178 9.525 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.198 2.079 11.069 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.669 0.468 11.610 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.698 1.904 12.011 1.00 0.00 H new ATOM 560 N TYR A 34 -38.246 -2.029 10.194 1.00 0.00 N ATOM 561 CA TYR A 34 -38.627 -3.380 10.686 1.00 0.00 C ATOM 562 C TYR A 34 -37.410 -4.303 10.702 1.00 0.00 C ATOM 563 O TYR A 34 -36.944 -4.706 11.750 1.00 0.00 O ATOM 564 CB TYR A 34 -39.682 -3.976 9.738 1.00 0.00 C ATOM 565 CG TYR A 34 -40.876 -3.021 9.616 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.811 -1.914 8.793 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.045 -3.271 10.307 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.898 -1.072 8.662 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.131 -2.428 10.174 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.065 -1.323 9.352 1.00 0.00 C ATOM 571 OH TYR A 34 -44.150 -0.481 9.222 1.00 0.00 O ATOM 0 H TYR A 34 -37.578 -2.017 9.423 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.023 -3.290 11.697 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.243 -4.150 8.756 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.016 -4.943 10.114 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.903 -1.705 8.247 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.111 -4.132 10.956 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.833 -0.210 8.014 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.040 -2.636 10.719 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.887 -0.809 9.778 1.00 0.00 H new ATOM 581 N CYS A 35 -36.918 -4.619 9.535 1.00 0.00 N ATOM 582 CA CYS A 35 -35.732 -5.514 9.453 1.00 0.00 C ATOM 583 C CYS A 35 -34.506 -4.860 10.063 1.00 0.00 C ATOM 584 O CYS A 35 -34.602 -3.883 10.780 1.00 0.00 O ATOM 585 CB CYS A 35 -35.415 -5.780 7.973 1.00 0.00 C ATOM 586 SG CYS A 35 -36.752 -6.320 6.907 1.00 0.00 S ATOM 0 H CYS A 35 -37.285 -4.297 8.639 1.00 0.00 H new ATOM 0 HA CYS A 35 -35.964 -6.432 9.993 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.001 -4.864 7.551 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -34.629 -6.534 7.931 1.00 0.00 H new ATOM 0 HG CYS A 35 -37.738 -5.476 6.986 1.00 0.00 H new ATOM 591 N ASN A 36 -33.370 -5.428 9.752 1.00 0.00 N ATOM 592 CA ASN A 36 -32.093 -4.892 10.274 1.00 0.00 C ATOM 593 C ASN A 36 -31.202 -4.504 9.105 1.00 0.00 C ATOM 594 O ASN A 36 -30.068 -4.104 9.282 1.00 0.00 O ATOM 595 CB ASN A 36 -31.396 -5.991 11.090 1.00 0.00 C ATOM 596 CG ASN A 36 -30.012 -5.501 11.522 1.00 0.00 C ATOM 597 OD1 ASN A 36 -29.008 -5.844 10.931 1.00 0.00 O ATOM 598 ND2 ASN A 36 -29.916 -4.698 12.546 1.00 0.00 N ATOM 0 H ASN A 36 -33.279 -6.248 9.152 1.00 0.00 H new ATOM 0 HA ASN A 36 -32.281 -4.020 10.900 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -31.994 -6.244 11.965 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -31.303 -6.899 10.494 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.001 -4.362 12.846 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.756 -4.407 13.046 1.00 0.00 H new ATOM 605 N PHE A 37 -31.745 -4.636 7.922 1.00 0.00 N ATOM 606 CA PHE A 37 -30.971 -4.289 6.712 1.00 0.00 C ATOM 607 C PHE A 37 -30.982 -2.787 6.494 1.00 0.00 C ATOM 608 O PHE A 37 -31.852 -2.095 6.985 1.00 0.00 O ATOM 609 CB PHE A 37 -31.636 -4.970 5.508 1.00 0.00 C ATOM 610 CG PHE A 37 -30.573 -5.312 4.467 1.00 0.00 C ATOM 611 CD1 PHE A 37 -29.724 -6.390 4.653 1.00 0.00 C ATOM 612 CD2 PHE A 37 -30.449 -4.549 3.324 1.00 0.00 C ATOM 613 CE1 PHE A 37 -28.767 -6.696 3.706 1.00 0.00 C ATOM 614 CE2 PHE A 37 -29.491 -4.855 2.378 1.00 0.00 C ATOM 615 CZ PHE A 37 -28.651 -5.928 2.570 1.00 0.00 C ATOM 0 H PHE A 37 -32.693 -4.970 7.750 1.00 0.00 H new ATOM 0 HA PHE A 37 -29.940 -4.622 6.829 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.152 -5.875 5.828 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.388 -4.311 5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -29.811 -6.995 5.544 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.106 -3.706 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.109 -7.539 3.857 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.401 -4.252 1.487 1.00 0.00 H new ATOM 0 HZ PHE A 37 -27.902 -6.167 1.830 1.00 0.00 H new ATOM 625 N SER A 38 -30.019 -2.301 5.766 1.00 0.00 N ATOM 626 CA SER A 38 -29.974 -0.847 5.518 1.00 0.00 C ATOM 627 C SER A 38 -29.360 -0.545 4.164 1.00 0.00 C ATOM 628 O SER A 38 -28.810 -1.418 3.520 1.00 0.00 O ATOM 629 CB SER A 38 -29.118 -0.211 6.611 1.00 0.00 C ATOM 630 OG SER A 38 -29.370 1.179 6.488 1.00 0.00 O ATOM 0 H SER A 38 -29.270 -2.846 5.338 1.00 0.00 H new ATOM 0 HA SER A 38 -30.988 -0.446 5.527 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.395 -0.580 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.061 -0.438 6.471 1.00 0.00 H new ATOM 0 HG SER A 38 -28.623 1.682 6.874 1.00 0.00 H new ATOM 636 N PHE A 39 -29.469 0.692 3.756 1.00 0.00 N ATOM 637 CA PHE A 39 -28.906 1.090 2.448 1.00 0.00 C ATOM 638 C PHE A 39 -28.149 2.413 2.559 1.00 0.00 C ATOM 639 O PHE A 39 -28.350 3.173 3.482 1.00 0.00 O ATOM 640 CB PHE A 39 -30.085 1.260 1.493 1.00 0.00 C ATOM 641 CG PHE A 39 -31.055 0.093 1.704 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.965 0.122 2.745 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.027 -1.010 0.869 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.831 -0.930 2.949 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.898 -2.064 1.075 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.799 -2.022 2.115 1.00 0.00 C ATOM 0 H PHE A 39 -29.926 1.440 4.278 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.204 0.335 2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.588 2.209 1.678 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.736 1.280 0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.997 0.977 3.404 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.321 -1.048 0.052 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.537 -0.896 3.766 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.871 -2.922 0.419 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.479 -2.845 2.275 1.00 0.00 H new ATOM 656 N LYS A 40 -27.278 2.651 1.622 1.00 0.00 N ATOM 657 CA LYS A 40 -26.497 3.911 1.647 1.00 0.00 C ATOM 658 C LYS A 40 -27.251 5.008 0.913 1.00 0.00 C ATOM 659 O LYS A 40 -26.927 6.174 1.029 1.00 0.00 O ATOM 660 CB LYS A 40 -25.160 3.637 0.931 1.00 0.00 C ATOM 661 CG LYS A 40 -24.353 4.934 0.756 1.00 0.00 C ATOM 662 CD LYS A 40 -24.150 5.593 2.119 1.00 0.00 C ATOM 663 CE LYS A 40 -22.899 6.473 2.067 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.708 7.026 0.697 1.00 0.00 N ATOM 0 H LYS A 40 -27.075 2.027 0.841 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.332 4.237 2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.577 2.916 1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.351 3.189 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.388 4.716 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.878 5.614 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -25.022 6.193 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -24.043 4.832 2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.990 7.288 2.785 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.024 5.890 2.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.089 7.860 0.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.272 6.304 0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.630 7.301 0.302 1.00 0.00 H new ATOM 678 N THR A 41 -28.261 4.609 0.182 1.00 0.00 N ATOM 679 CA THR A 41 -29.063 5.601 -0.578 1.00 0.00 C ATOM 680 C THR A 41 -30.536 5.529 -0.212 1.00 0.00 C ATOM 681 O THR A 41 -31.019 4.520 0.262 1.00 0.00 O ATOM 682 CB THR A 41 -28.911 5.284 -2.062 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.800 4.213 -2.307 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.514 4.703 -2.352 1.00 0.00 C ATOM 0 H THR A 41 -28.561 3.639 0.082 1.00 0.00 H new ATOM 0 HA THR A 41 -28.705 6.603 -0.339 1.00 0.00 H new ATOM 0 HB THR A 41 -29.084 6.182 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.753 3.958 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.425 4.483 -3.416 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.752 5.428 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.375 3.786 -1.779 1.00 0.00 H new ATOM 692 N LYS A 42 -31.225 6.611 -0.448 1.00 0.00 N ATOM 693 CA LYS A 42 -32.663 6.648 -0.131 1.00 0.00 C ATOM 694 C LYS A 42 -33.472 5.941 -1.210 1.00 0.00 C ATOM 695 O LYS A 42 -34.632 5.633 -1.019 1.00 0.00 O ATOM 696 CB LYS A 42 -33.102 8.117 -0.063 1.00 0.00 C ATOM 697 CG LYS A 42 -34.589 8.183 0.290 1.00 0.00 C ATOM 698 CD LYS A 42 -34.814 9.311 1.299 1.00 0.00 C ATOM 699 CE LYS A 42 -36.316 9.491 1.523 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.870 8.340 2.287 1.00 0.00 N ATOM 0 H LYS A 42 -30.845 7.469 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.835 6.143 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.515 8.650 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.921 8.607 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -35.181 8.358 -0.608 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.919 7.232 0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.319 9.077 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.375 10.238 0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.500 10.418 2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.825 9.577 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.862 8.532 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.818 7.480 1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.318 8.203 3.157 1.00 0.00 H new ATOM 714 N GLY A 43 -32.845 5.695 -2.329 1.00 0.00 N ATOM 715 CA GLY A 43 -33.569 5.007 -3.433 1.00 0.00 C ATOM 716 C GLY A 43 -33.869 3.557 -3.045 1.00 0.00 C ATOM 717 O GLY A 43 -35.016 3.170 -2.913 1.00 0.00 O ATOM 0 H GLY A 43 -31.874 5.938 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.499 5.533 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.968 5.031 -4.342 1.00 0.00 H new ATOM 721 N ASN A 44 -32.832 2.786 -2.870 1.00 0.00 N ATOM 722 CA ASN A 44 -33.033 1.369 -2.491 1.00 0.00 C ATOM 723 C ASN A 44 -34.080 1.250 -1.393 1.00 0.00 C ATOM 724 O ASN A 44 -34.796 0.270 -1.316 1.00 0.00 O ATOM 725 CB ASN A 44 -31.699 0.816 -1.973 1.00 0.00 C ATOM 726 CG ASN A 44 -30.784 0.503 -3.158 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.841 -0.255 -3.045 1.00 0.00 O ATOM 728 ND2 ASN A 44 -31.027 1.063 -4.311 1.00 0.00 N ATOM 0 H ASN A 44 -31.860 3.078 -2.974 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.376 0.808 -3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.223 1.542 -1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.870 -0.085 -1.384 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.427 0.864 -5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -31.817 1.700 -4.412 1.00 0.00 H new ATOM 735 N LEU A 45 -34.151 2.251 -0.560 1.00 0.00 N ATOM 736 CA LEU A 45 -35.143 2.214 0.537 1.00 0.00 C ATOM 737 C LEU A 45 -36.544 2.067 -0.042 1.00 0.00 C ATOM 738 O LEU A 45 -37.238 1.110 0.242 1.00 0.00 O ATOM 739 CB LEU A 45 -35.040 3.548 1.306 1.00 0.00 C ATOM 740 CG LEU A 45 -35.656 3.427 2.721 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.137 3.010 2.622 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.860 2.401 3.556 1.00 0.00 C ATOM 0 H LEU A 45 -33.566 3.086 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.949 1.371 1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.994 3.845 1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.553 4.332 0.749 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.603 4.397 3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.560 2.928 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.689 3.760 2.055 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.211 2.047 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.300 2.322 4.550 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.894 1.428 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.824 2.728 3.643 1.00 0.00 H new ATOM 754 N THR A 46 -36.933 3.013 -0.848 1.00 0.00 N ATOM 755 CA THR A 46 -38.283 2.937 -1.452 1.00 0.00 C ATOM 756 C THR A 46 -38.496 1.572 -2.086 1.00 0.00 C ATOM 757 O THR A 46 -39.601 1.068 -2.136 1.00 0.00 O ATOM 758 CB THR A 46 -38.381 4.003 -2.544 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.197 5.238 -1.882 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.806 4.076 -3.110 1.00 0.00 C ATOM 0 H THR A 46 -36.378 3.827 -1.111 1.00 0.00 H new ATOM 0 HA THR A 46 -39.037 3.096 -0.681 1.00 0.00 H new ATOM 0 HB THR A 46 -37.666 3.784 -3.337 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.247 5.969 -2.533 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.851 4.841 -3.885 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.078 3.111 -3.537 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.503 4.328 -2.310 1.00 0.00 H new ATOM 768 N LYS A 47 -37.424 0.998 -2.560 1.00 0.00 N ATOM 769 CA LYS A 47 -37.529 -0.336 -3.200 1.00 0.00 C ATOM 770 C LYS A 47 -37.867 -1.419 -2.176 1.00 0.00 C ATOM 771 O LYS A 47 -38.754 -2.220 -2.391 1.00 0.00 O ATOM 772 CB LYS A 47 -36.172 -0.668 -3.836 1.00 0.00 C ATOM 773 CG LYS A 47 -36.396 -1.566 -5.054 1.00 0.00 C ATOM 774 CD LYS A 47 -35.055 -2.158 -5.492 1.00 0.00 C ATOM 775 CE LYS A 47 -35.279 -3.066 -6.703 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.744 -2.270 -7.872 1.00 0.00 N ATOM 0 H LYS A 47 -36.485 1.396 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.324 -0.308 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.662 0.248 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.530 -1.170 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.097 -2.364 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.838 -0.992 -5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.357 -1.360 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.609 -2.725 -4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.353 -3.584 -6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.016 -3.831 -6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.602 -2.818 -8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.754 -2.050 -7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.201 -1.385 -7.927 1.00 0.00 H new ATOM 790 N HIS A 48 -37.155 -1.426 -1.079 1.00 0.00 N ATOM 791 CA HIS A 48 -37.431 -2.455 -0.041 1.00 0.00 C ATOM 792 C HIS A 48 -38.821 -2.275 0.563 1.00 0.00 C ATOM 793 O HIS A 48 -39.493 -3.240 0.869 1.00 0.00 O ATOM 794 CB HIS A 48 -36.386 -2.323 1.080 1.00 0.00 C ATOM 795 CG HIS A 48 -36.757 -3.273 2.223 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.859 -4.542 2.112 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.053 -2.998 3.555 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.184 -5.076 3.226 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.319 -4.162 4.160 1.00 0.00 N ATOM 0 H HIS A 48 -36.404 -0.771 -0.861 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.381 -3.438 -0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.393 -2.562 0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.350 -1.295 1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -36.702 -5.060 1.248 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.066 -2.022 4.017 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.328 -6.135 3.379 1.00 0.00 H new ATOM 807 N MET A 49 -39.229 -1.047 0.723 1.00 0.00 N ATOM 808 CA MET A 49 -40.573 -0.801 1.306 1.00 0.00 C ATOM 809 C MET A 49 -41.673 -1.120 0.299 1.00 0.00 C ATOM 810 O MET A 49 -42.768 -1.491 0.672 1.00 0.00 O ATOM 811 CB MET A 49 -40.671 0.681 1.695 1.00 0.00 C ATOM 812 CG MET A 49 -39.969 0.890 3.038 1.00 0.00 C ATOM 813 SD MET A 49 -40.742 0.156 4.502 1.00 0.00 S ATOM 814 CE MET A 49 -41.154 1.703 5.344 1.00 0.00 C ATOM 0 H MET A 49 -38.696 -0.213 0.478 1.00 0.00 H new ATOM 0 HA MET A 49 -40.703 -1.444 2.176 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.210 1.303 0.928 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.716 0.984 1.765 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.957 0.492 2.955 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.877 1.963 3.207 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.649 1.482 6.290 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.241 2.267 5.535 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.820 2.293 4.715 1.00 0.00 H new ATOM 824 N LYS A 50 -41.363 -0.970 -0.960 1.00 0.00 N ATOM 825 CA LYS A 50 -42.384 -1.262 -1.997 1.00 0.00 C ATOM 826 C LYS A 50 -42.861 -2.706 -1.895 1.00 0.00 C ATOM 827 O LYS A 50 -44.007 -3.005 -2.167 1.00 0.00 O ATOM 828 CB LYS A 50 -41.748 -1.049 -3.378 1.00 0.00 C ATOM 829 CG LYS A 50 -42.744 -1.478 -4.458 1.00 0.00 C ATOM 830 CD LYS A 50 -42.404 -0.765 -5.770 1.00 0.00 C ATOM 831 CE LYS A 50 -40.987 -1.146 -6.204 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.913 -1.273 -7.687 1.00 0.00 N ATOM 0 H LYS A 50 -40.456 -0.661 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.238 -0.600 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.478 -0.001 -3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.829 -1.629 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.705 -2.558 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.760 -1.233 -4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.120 -1.043 -6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.478 0.315 -5.640 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.280 -0.390 -5.862 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.698 -2.088 -5.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.945 -1.532 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.574 -2.010 -8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.168 -0.366 -8.126 1.00 0.00 H new ATOM 846 N SER A 51 -41.972 -3.577 -1.504 1.00 0.00 N ATOM 847 CA SER A 51 -42.356 -5.006 -1.378 1.00 0.00 C ATOM 848 C SER A 51 -43.458 -5.181 -0.341 1.00 0.00 C ATOM 849 O SER A 51 -43.575 -4.400 0.583 1.00 0.00 O ATOM 850 CB SER A 51 -41.122 -5.799 -0.926 1.00 0.00 C ATOM 851 OG SER A 51 -41.601 -7.127 -0.774 1.00 0.00 O ATOM 0 H SER A 51 -41.003 -3.361 -1.268 1.00 0.00 H new ATOM 0 HA SER A 51 -42.722 -5.363 -2.340 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.322 -5.746 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 51 -40.719 -5.411 0.010 1.00 0.00 H new ATOM 0 HG SER A 51 -40.867 -7.708 -0.485 1.00 0.00 H new ATOM 857 N LYS A 52 -44.249 -6.205 -0.512 1.00 0.00 N ATOM 858 CA LYS A 52 -45.349 -6.447 0.454 1.00 0.00 C ATOM 859 C LYS A 52 -44.808 -7.040 1.751 1.00 0.00 C ATOM 860 O LYS A 52 -45.558 -7.510 2.582 1.00 0.00 O ATOM 861 CB LYS A 52 -46.333 -7.445 -0.173 1.00 0.00 C ATOM 862 CG LYS A 52 -47.716 -7.248 0.453 1.00 0.00 C ATOM 863 CD LYS A 52 -48.553 -8.509 0.230 1.00 0.00 C ATOM 864 CE LYS A 52 -50.032 -8.125 0.160 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.314 -7.349 -1.081 1.00 0.00 N ATOM 0 H LYS A 52 -44.179 -6.879 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 52 -45.841 -5.501 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.384 -7.295 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -45.988 -8.466 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.620 -7.045 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.211 -6.385 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.249 -9.003 -0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.387 -9.218 1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.648 -9.024 0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -50.301 -7.533 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.293 -7.524 -1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.186 -6.334 -0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.660 -7.647 -1.833 1.00 0.00 H new ATOM 879 N ALA A 53 -43.512 -7.007 1.899 1.00 0.00 N ATOM 880 CA ALA A 53 -42.906 -7.565 3.133 1.00 0.00 C ATOM 881 C ALA A 53 -43.631 -7.052 4.372 1.00 0.00 C ATOM 882 O ALA A 53 -44.368 -7.780 5.009 1.00 0.00 O ATOM 883 CB ALA A 53 -41.440 -7.115 3.198 1.00 0.00 C ATOM 0 H ALA A 53 -42.854 -6.620 1.223 1.00 0.00 H new ATOM 0 HA ALA A 53 -42.983 -8.652 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -40.976 -7.515 4.099 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -40.907 -7.483 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -41.394 -6.026 3.219 1.00 0.00 H new ATOM 889 N HIS A 54 -43.412 -5.806 4.693 1.00 0.00 N ATOM 890 CA HIS A 54 -44.077 -5.236 5.880 1.00 0.00 C ATOM 891 C HIS A 54 -44.222 -3.726 5.760 1.00 0.00 C ATOM 892 O HIS A 54 -43.332 -2.980 6.114 1.00 0.00 O ATOM 893 CB HIS A 54 -43.223 -5.554 7.104 1.00 0.00 C ATOM 894 CG HIS A 54 -41.749 -5.654 6.699 1.00 0.00 C ATOM 895 ND1 HIS A 54 -41.155 -6.741 6.389 1.00 0.00 N ATOM 896 CD2 HIS A 54 -40.761 -4.673 6.649 1.00 0.00 C ATOM 897 CE1 HIS A 54 -39.916 -6.538 6.162 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.616 -5.275 6.306 1.00 0.00 N ATOM 0 H HIS A 54 -42.803 -5.167 4.182 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.073 -5.669 5.969 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.350 -4.778 7.859 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -43.550 -6.492 7.553 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -41.611 -7.652 6.331 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -40.895 -3.620 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.210 -7.308 5.887 1.00 0.00 H new ATOM 906 N SER A 55 -45.348 -3.306 5.262 1.00 0.00 N ATOM 907 CA SER A 55 -45.583 -1.853 5.108 1.00 0.00 C ATOM 908 C SER A 55 -47.076 -1.560 5.026 1.00 0.00 C ATOM 909 O SER A 55 -47.662 -1.600 3.962 1.00 0.00 O ATOM 910 CB SER A 55 -44.914 -1.387 3.806 1.00 0.00 C ATOM 911 OG SER A 55 -45.349 -2.329 2.836 1.00 0.00 O ATOM 0 H SER A 55 -46.113 -3.907 4.956 1.00 0.00 H new ATOM 0 HA SER A 55 -45.167 -1.328 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.218 -0.374 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.828 -1.381 3.896 1.00 0.00 H new ATOM 0 HG SER A 55 -46.313 -2.477 2.933 1.00 0.00 H new