USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 22 GLN : amide:sc= -0.52 X(o=0.47,f=0.042) USER MOD Set 1.2: A 26 TYR OH : rot 70:sc= 0.986 USER MOD Single : A 9 ASN : amide:sc= -0.344 K(o=-0.34,f=-15!) USER MOD Single : A 13 GLN : amide:sc= -0.425 K(o=-0.42,f=-5.4!) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= -0.654! (180deg=-0.916) USER MOD Single : A 24 THR OG1 : rot 72:sc= 0.813 USER MOD Single : A 25 SER OG : rot 180:sc= 0.164 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.00792 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 31 THR OG1 : rot 155:sc= 0.278 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 52:sc= 0.392 USER MOD Single : A 44 THR OG1 : rot 134:sc= 1.41 USER MOD Single : A 47 TYR OH : rot 3:sc= 0.0603 USER MOD Single : A 51 LYS NZ :NH3+ 158:sc= 2.07 (180deg=0.306!) USER MOD Single : A 52 LYS NZ :NH3+ -136:sc= -0.19 (180deg=-2.3!) USER MOD Single : A 53 TYR OH : rot 152:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.121 1.433 -6.172 1.00 0.00 N ATOM 105 CA GLY A 8 5.663 1.493 -6.331 1.00 0.00 C ATOM 106 C GLY A 8 5.304 2.707 -7.203 1.00 0.00 C ATOM 107 O GLY A 8 6.112 3.108 -8.031 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.297 0.576 -6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.181 1.574 -5.357 1.00 0.00 H new ATOM 111 N ASN A 9 4.077 3.251 -7.029 1.00 0.00 N ATOM 112 CA ASN A 9 3.631 4.370 -7.849 1.00 0.00 C ATOM 113 C ASN A 9 3.201 5.533 -6.912 1.00 0.00 C ATOM 114 O ASN A 9 4.015 6.015 -6.132 1.00 0.00 O ATOM 115 CB ASN A 9 2.683 3.797 -8.944 1.00 0.00 C ATOM 116 CG ASN A 9 1.342 3.174 -8.480 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.751 3.631 -7.518 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.852 2.141 -9.201 1.00 0.00 N ATOM 0 H ASN A 9 3.399 2.931 -6.338 1.00 0.00 H new ATOM 0 HA ASN A 9 4.386 4.875 -8.452 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.455 4.600 -9.645 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.232 3.036 -9.499 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.040 1.718 -8.945 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.375 1.784 -10.001 1.00 0.00 H new ATOM 125 N ALA A 10 1.932 5.980 -7.013 1.00 0.00 N ATOM 126 CA ALA A 10 1.409 7.030 -6.100 1.00 0.00 C ATOM 127 C ALA A 10 2.223 8.341 -6.098 1.00 0.00 C ATOM 128 O ALA A 10 2.229 9.066 -5.116 1.00 0.00 O ATOM 129 CB ALA A 10 1.298 6.471 -4.672 1.00 0.00 C ATOM 0 H ALA A 10 1.259 5.642 -7.701 1.00 0.00 H new ATOM 0 HA ALA A 10 0.425 7.299 -6.485 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.914 7.245 -4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.619 5.618 -4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.282 6.153 -4.328 1.00 0.00 H new ATOM 135 N GLU A 11 2.888 8.602 -7.240 1.00 0.00 N ATOM 136 CA GLU A 11 3.674 9.814 -7.488 1.00 0.00 C ATOM 137 C GLU A 11 4.407 10.431 -6.258 1.00 0.00 C ATOM 138 O GLU A 11 4.377 11.636 -6.045 1.00 0.00 O ATOM 139 CB GLU A 11 2.832 10.863 -8.249 1.00 0.00 C ATOM 140 CG GLU A 11 1.430 11.143 -7.666 1.00 0.00 C ATOM 141 CD GLU A 11 0.376 10.132 -8.146 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.341 9.801 -9.330 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.434 9.655 -7.355 1.00 0.00 O ATOM 0 H GLU A 11 2.890 7.957 -8.031 1.00 0.00 H new ATOM 0 HA GLU A 11 4.499 9.480 -8.117 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.389 11.800 -8.275 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.717 10.531 -9.281 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.482 11.119 -6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.118 12.149 -7.948 1.00 0.00 H new ATOM 150 N GLY A 12 5.120 9.564 -5.501 1.00 0.00 N ATOM 151 CA GLY A 12 5.957 10.086 -4.403 1.00 0.00 C ATOM 152 C GLY A 12 5.186 10.314 -3.085 1.00 0.00 C ATOM 153 O GLY A 12 5.765 10.771 -2.107 1.00 0.00 O ATOM 0 H GLY A 12 5.134 8.551 -5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.774 9.389 -4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.406 11.028 -4.718 1.00 0.00 H new ATOM 157 N GLN A 13 3.877 9.993 -3.080 1.00 0.00 N ATOM 158 CA GLN A 13 3.090 10.180 -1.862 1.00 0.00 C ATOM 159 C GLN A 13 3.575 9.187 -0.772 1.00 0.00 C ATOM 160 O GLN A 13 3.797 8.017 -1.054 1.00 0.00 O ATOM 161 CB GLN A 13 1.582 9.974 -2.126 1.00 0.00 C ATOM 162 CG GLN A 13 0.923 11.038 -3.035 1.00 0.00 C ATOM 163 CD GLN A 13 0.848 12.421 -2.356 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.347 12.630 -1.259 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.159 13.343 -3.042 1.00 0.00 N ATOM 0 H GLN A 13 3.364 9.617 -3.878 1.00 0.00 H new ATOM 0 HA GLN A 13 3.233 11.205 -1.519 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.439 8.993 -2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.060 9.962 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.489 11.121 -3.963 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.082 10.712 -3.303 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.235 13.111 -3.954 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.029 14.277 -2.652 1.00 0.00 H new ATOM 174 N PRO A 14 3.736 9.688 0.485 1.00 0.00 N ATOM 175 CA PRO A 14 4.229 8.871 1.592 1.00 0.00 C ATOM 176 C PRO A 14 3.176 7.843 2.034 1.00 0.00 C ATOM 177 O PRO A 14 1.980 8.095 1.928 1.00 0.00 O ATOM 178 CB PRO A 14 4.485 9.892 2.712 1.00 0.00 C ATOM 179 CG PRO A 14 3.517 11.043 2.421 1.00 0.00 C ATOM 180 CD PRO A 14 3.407 11.055 0.895 1.00 0.00 C ATOM 0 HA PRO A 14 5.116 8.297 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.299 9.457 3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.520 10.234 2.706 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.547 10.878 2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.898 11.991 2.802 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.404 11.334 0.573 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.095 11.776 0.455 1.00 0.00 H new ATOM 188 N CYS A 15 3.662 6.688 2.542 1.00 0.00 N ATOM 189 CA CYS A 15 2.724 5.694 3.052 1.00 0.00 C ATOM 190 C CYS A 15 1.809 6.339 4.120 1.00 0.00 C ATOM 191 O CYS A 15 2.224 7.124 4.964 1.00 0.00 O ATOM 192 CB CYS A 15 3.426 4.507 3.714 1.00 0.00 C ATOM 193 SG CYS A 15 4.192 3.341 2.561 1.00 0.00 S ATOM 0 H CYS A 15 4.649 6.439 2.604 1.00 0.00 H new ATOM 0 HA CYS A 15 2.157 5.336 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.193 4.887 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.702 3.969 4.326 1.00 0.00 H new ATOM 198 N LYS A 16 0.538 5.967 3.965 1.00 0.00 N ATOM 199 CA LYS A 16 -0.590 6.437 4.733 1.00 0.00 C ATOM 200 C LYS A 16 -1.243 5.133 5.223 1.00 0.00 C ATOM 201 O LYS A 16 -1.315 4.158 4.483 1.00 0.00 O ATOM 202 CB LYS A 16 -1.394 7.302 3.712 1.00 0.00 C ATOM 203 CG LYS A 16 -2.926 7.489 3.827 1.00 0.00 C ATOM 204 CD LYS A 16 -3.623 6.140 3.913 1.00 0.00 C ATOM 205 CE LYS A 16 -4.916 6.050 3.148 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.059 4.654 2.767 1.00 0.00 N ATOM 0 H LYS A 16 0.264 5.288 3.254 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.430 7.063 5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.953 8.299 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.201 6.884 2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.160 8.083 4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.297 8.042 2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.944 5.371 3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.820 5.914 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.756 6.375 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.895 6.694 2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.887 4.547 2.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.205 4.343 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.188 4.073 3.620 1.00 0.00 H new ATOM 220 N PHE A 17 -1.708 5.166 6.482 1.00 0.00 N ATOM 221 CA PHE A 17 -2.447 4.058 7.080 1.00 0.00 C ATOM 222 C PHE A 17 -3.634 4.750 7.766 1.00 0.00 C ATOM 223 O PHE A 17 -3.452 5.855 8.262 1.00 0.00 O ATOM 224 CB PHE A 17 -1.562 3.321 8.110 1.00 0.00 C ATOM 225 CG PHE A 17 -0.322 2.738 7.482 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.366 1.510 6.833 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.894 3.411 7.544 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.781 0.965 6.274 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.043 2.867 6.990 1.00 0.00 C ATOM 230 CZ PHE A 17 1.990 1.633 6.359 1.00 0.00 C ATOM 0 H PHE A 17 -1.579 5.962 7.107 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.761 3.305 6.357 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.275 4.013 8.901 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.139 2.524 8.578 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.302 0.975 6.763 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.944 4.373 8.032 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.730 0.012 5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.978 3.404 7.050 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.884 1.197 5.938 1.00 0.00 H new ATOM 240 N PRO A 18 -4.843 4.124 7.796 1.00 0.00 N ATOM 241 CA PRO A 18 -5.200 2.837 7.191 1.00 0.00 C ATOM 242 C PRO A 18 -5.504 2.940 5.688 1.00 0.00 C ATOM 243 O PRO A 18 -5.844 3.988 5.151 1.00 0.00 O ATOM 244 CB PRO A 18 -6.483 2.443 7.936 1.00 0.00 C ATOM 245 CG PRO A 18 -7.134 3.774 8.315 1.00 0.00 C ATOM 246 CD PRO A 18 -5.955 4.728 8.529 1.00 0.00 C ATOM 0 HA PRO A 18 -4.380 2.123 7.274 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.141 1.846 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.260 1.845 8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.796 4.131 7.526 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.737 3.679 9.218 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.181 5.726 8.152 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.719 4.833 9.588 1.00 0.00 H new ATOM 254 N PHE A 19 -5.352 1.785 5.029 1.00 0.00 N ATOM 255 CA PHE A 19 -5.692 1.630 3.621 1.00 0.00 C ATOM 256 C PHE A 19 -6.687 0.472 3.517 1.00 0.00 C ATOM 257 O PHE A 19 -6.569 -0.522 4.215 1.00 0.00 O ATOM 258 CB PHE A 19 -4.485 1.472 2.683 1.00 0.00 C ATOM 259 CG PHE A 19 -3.507 0.349 2.998 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.913 0.150 4.256 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.139 -0.499 1.951 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.956 -0.831 4.438 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.144 -1.480 2.136 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.564 -1.634 3.383 1.00 0.00 C ATOM 0 H PHE A 19 -4.990 0.936 5.462 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.145 2.556 3.267 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.860 1.320 1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.933 2.412 2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.207 0.770 5.090 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.622 -0.402 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.511 -0.971 5.412 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.837 -2.106 1.311 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.802 -2.385 3.533 1.00 0.00 H new ATOM 274 N ARG A 20 -7.700 0.687 2.655 1.00 0.00 N ATOM 275 CA ARG A 20 -8.801 -0.257 2.525 1.00 0.00 C ATOM 276 C ARG A 20 -8.744 -0.905 1.128 1.00 0.00 C ATOM 277 O ARG A 20 -8.859 -0.213 0.121 1.00 0.00 O ATOM 278 CB ARG A 20 -10.082 0.576 2.728 1.00 0.00 C ATOM 279 CG ARG A 20 -11.288 -0.194 3.281 1.00 0.00 C ATOM 280 CD ARG A 20 -11.859 -1.301 2.347 1.00 0.00 C ATOM 281 NE ARG A 20 -11.818 -0.994 0.893 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.375 0.098 0.331 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.967 1.045 1.044 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.307 0.229 -0.979 1.00 0.00 N ATOM 0 H ARG A 20 -7.769 1.503 2.047 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.761 -1.070 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.856 1.399 3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.362 1.018 1.772 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.002 -0.653 4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.083 0.519 3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.303 -2.222 2.522 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.894 -1.494 2.631 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.337 -1.653 0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.014 0.964 2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.375 1.855 0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.842 -0.485 -1.540 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.719 1.045 -1.432 1.00 0.00 H new ATOM 298 N PHE A 21 -8.559 -2.243 1.126 1.00 0.00 N ATOM 299 CA PHE A 21 -8.459 -3.009 -0.122 1.00 0.00 C ATOM 300 C PHE A 21 -9.147 -4.367 0.092 1.00 0.00 C ATOM 301 O PHE A 21 -9.096 -4.945 1.173 1.00 0.00 O ATOM 302 CB PHE A 21 -6.981 -3.205 -0.460 1.00 0.00 C ATOM 303 CG PHE A 21 -6.736 -4.152 -1.606 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.325 -3.913 -2.831 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.918 -5.263 -1.472 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.072 -4.725 -3.928 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.640 -6.079 -2.561 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.214 -5.807 -3.796 1.00 0.00 C ATOM 0 H PHE A 21 -8.477 -2.806 1.972 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.943 -2.484 -0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.542 -2.237 -0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.463 -3.578 0.424 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.998 -3.075 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.491 -5.497 -0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.540 -4.516 -4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.978 -6.925 -2.447 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.994 -6.434 -4.648 1.00 0.00 H new ATOM 318 N GLN A 22 -9.816 -4.827 -0.982 1.00 0.00 N ATOM 319 CA GLN A 22 -10.624 -6.042 -0.958 1.00 0.00 C ATOM 320 C GLN A 22 -11.772 -5.829 0.061 1.00 0.00 C ATOM 321 O GLN A 22 -12.157 -6.743 0.781 1.00 0.00 O ATOM 322 CB GLN A 22 -9.837 -7.339 -0.593 1.00 0.00 C ATOM 323 CG GLN A 22 -8.635 -7.686 -1.510 1.00 0.00 C ATOM 324 CD GLN A 22 -7.523 -8.551 -0.874 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.490 -8.775 -1.490 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.764 -9.042 0.347 1.00 0.00 N ATOM 0 H GLN A 22 -9.806 -4.359 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.991 -6.203 -1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.472 -7.243 0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.533 -8.178 -0.606 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.014 -8.206 -2.390 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.189 -6.754 -1.858 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.642 -8.826 0.819 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.070 -9.632 0.805 1.00 0.00 H new ATOM 335 N GLY A 23 -12.256 -4.561 0.141 1.00 0.00 N ATOM 336 CA GLY A 23 -13.316 -4.260 1.103 1.00 0.00 C ATOM 337 C GLY A 23 -12.893 -4.470 2.575 1.00 0.00 C ATOM 338 O GLY A 23 -13.727 -4.466 3.469 1.00 0.00 O ATOM 0 H GLY A 23 -11.939 -3.774 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.634 -3.226 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.180 -4.890 0.888 1.00 0.00 H new ATOM 342 N THR A 24 -11.572 -4.661 2.776 1.00 0.00 N ATOM 343 CA THR A 24 -11.012 -4.930 4.089 1.00 0.00 C ATOM 344 C THR A 24 -10.010 -3.814 4.448 1.00 0.00 C ATOM 345 O THR A 24 -9.220 -3.385 3.617 1.00 0.00 O ATOM 346 CB THR A 24 -10.321 -6.298 3.960 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.204 -7.254 3.393 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.850 -6.845 5.311 1.00 0.00 C ATOM 0 H THR A 24 -10.879 -4.631 2.028 1.00 0.00 H new ATOM 0 HA THR A 24 -11.761 -4.950 4.881 1.00 0.00 H new ATOM 0 HB THR A 24 -9.455 -6.138 3.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.338 -7.053 2.443 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.369 -7.812 5.164 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.139 -6.150 5.757 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.707 -6.963 5.975 1.00 0.00 H new ATOM 356 N SER A 25 -10.091 -3.361 5.712 1.00 0.00 N ATOM 357 CA SER A 25 -9.207 -2.318 6.216 1.00 0.00 C ATOM 358 C SER A 25 -7.889 -2.950 6.702 1.00 0.00 C ATOM 359 O SER A 25 -7.879 -3.975 7.374 1.00 0.00 O ATOM 360 CB SER A 25 -9.936 -1.606 7.366 1.00 0.00 C ATOM 361 OG SER A 25 -10.873 -2.508 7.951 1.00 0.00 O ATOM 0 H SER A 25 -10.763 -3.707 6.396 1.00 0.00 H new ATOM 0 HA SER A 25 -8.962 -1.598 5.435 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.219 -1.270 8.115 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.449 -0.719 6.995 1.00 0.00 H new ATOM 0 HG SER A 25 -11.341 -2.061 8.687 1.00 0.00 H new ATOM 367 N TYR A 26 -6.790 -2.282 6.307 1.00 0.00 N ATOM 368 CA TYR A 26 -5.433 -2.674 6.663 1.00 0.00 C ATOM 369 C TYR A 26 -4.791 -1.463 7.368 1.00 0.00 C ATOM 370 O TYR A 26 -4.793 -0.355 6.841 1.00 0.00 O ATOM 371 CB TYR A 26 -4.594 -2.987 5.408 1.00 0.00 C ATOM 372 CG TYR A 26 -5.162 -3.961 4.405 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.120 -4.927 4.700 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.699 -3.887 3.101 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.614 -5.762 3.709 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.158 -4.739 2.125 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.152 -5.648 2.415 1.00 0.00 C ATOM 378 OH TYR A 26 -6.716 -6.394 1.411 1.00 0.00 O ATOM 0 H TYR A 26 -6.830 -1.446 5.725 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.463 -3.564 7.291 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.403 -2.047 4.890 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.629 -3.371 5.738 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.483 -5.027 5.712 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.960 -3.142 2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.362 -6.503 3.951 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.739 -4.696 1.130 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.626 -6.073 1.237 1.00 0.00 H new ATOM 388 N ASP A 27 -4.231 -1.737 8.558 1.00 0.00 N ATOM 389 CA ASP A 27 -3.613 -0.690 9.375 1.00 0.00 C ATOM 390 C ASP A 27 -2.113 -0.980 9.551 1.00 0.00 C ATOM 391 O ASP A 27 -1.490 -0.602 10.534 1.00 0.00 O ATOM 392 CB ASP A 27 -4.333 -0.645 10.738 1.00 0.00 C ATOM 393 CG ASP A 27 -5.783 -0.138 10.612 1.00 0.00 C ATOM 394 OD1 ASP A 27 -6.599 -0.804 9.971 1.00 0.00 O ATOM 395 OD2 ASP A 27 -6.083 0.922 11.157 1.00 0.00 O ATOM 0 H ASP A 27 -4.196 -2.669 8.970 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.709 0.280 8.886 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.335 -1.642 11.179 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.781 0.004 11.418 1.00 0.00 H new ATOM 400 N SER A 28 -1.565 -1.680 8.541 1.00 0.00 N ATOM 401 CA SER A 28 -0.163 -2.055 8.597 1.00 0.00 C ATOM 402 C SER A 28 0.249 -2.522 7.201 1.00 0.00 C ATOM 403 O SER A 28 -0.596 -2.919 6.407 1.00 0.00 O ATOM 404 CB SER A 28 -0.017 -3.227 9.597 1.00 0.00 C ATOM 405 OG SER A 28 -0.954 -4.254 9.306 1.00 0.00 O ATOM 0 H SER A 28 -2.064 -1.984 7.705 1.00 0.00 H new ATOM 0 HA SER A 28 0.461 -1.220 8.914 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.996 -3.628 9.550 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.170 -2.865 10.614 1.00 0.00 H new ATOM 0 HG SER A 28 -0.846 -4.987 9.947 1.00 0.00 H new ATOM 411 N CYS A 29 1.576 -2.486 6.969 1.00 0.00 N ATOM 412 CA CYS A 29 2.155 -2.941 5.701 1.00 0.00 C ATOM 413 C CYS A 29 1.613 -4.342 5.310 1.00 0.00 C ATOM 414 O CYS A 29 1.780 -5.299 6.064 1.00 0.00 O ATOM 415 CB CYS A 29 3.658 -3.062 5.933 1.00 0.00 C ATOM 416 SG CYS A 29 4.484 -1.473 6.195 1.00 0.00 S ATOM 0 H CYS A 29 2.261 -2.147 7.644 1.00 0.00 H new ATOM 0 HA CYS A 29 1.904 -2.241 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.833 -3.700 6.800 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.110 -3.559 5.075 1.00 0.00 H new ATOM 0 HG CYS A 29 5.755 -1.671 6.386 1.00 0.00 H new ATOM 421 N THR A 30 0.947 -4.426 4.132 1.00 0.00 N ATOM 422 CA THR A 30 0.297 -5.683 3.758 1.00 0.00 C ATOM 423 C THR A 30 1.015 -6.332 2.577 1.00 0.00 C ATOM 424 O THR A 30 1.772 -5.699 1.856 1.00 0.00 O ATOM 425 CB THR A 30 -1.177 -5.416 3.388 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.867 -6.656 3.431 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.340 -4.821 1.973 1.00 0.00 C ATOM 0 H THR A 30 0.853 -3.667 3.457 1.00 0.00 H new ATOM 0 HA THR A 30 0.343 -6.364 4.608 1.00 0.00 H new ATOM 0 HB THR A 30 -1.576 -4.691 4.097 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.809 -6.514 3.201 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.397 -4.654 1.768 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.805 -3.873 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.933 -5.515 1.237 1.00 0.00 H new ATOM 435 N THR A 31 0.662 -7.617 2.419 1.00 0.00 N ATOM 436 CA THR A 31 1.110 -8.420 1.287 1.00 0.00 C ATOM 437 C THR A 31 -0.115 -8.898 0.477 1.00 0.00 C ATOM 438 O THR A 31 0.027 -9.633 -0.491 1.00 0.00 O ATOM 439 CB THR A 31 2.022 -9.579 1.763 1.00 0.00 C ATOM 440 OG1 THR A 31 1.895 -9.797 3.172 1.00 0.00 O ATOM 441 CG2 THR A 31 3.491 -9.265 1.453 1.00 0.00 C ATOM 0 H THR A 31 0.061 -8.120 3.072 1.00 0.00 H new ATOM 0 HA THR A 31 1.722 -7.814 0.619 1.00 0.00 H new ATOM 0 HB THR A 31 1.707 -10.476 1.230 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.133 -10.724 3.382 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.119 -10.089 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.616 -9.134 0.378 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.784 -8.349 1.967 1.00 0.00 H new ATOM 449 N GLU A 32 -1.323 -8.446 0.891 1.00 0.00 N ATOM 450 CA GLU A 32 -2.522 -8.847 0.158 1.00 0.00 C ATOM 451 C GLU A 32 -2.437 -8.336 -1.291 1.00 0.00 C ATOM 452 O GLU A 32 -2.398 -7.138 -1.537 1.00 0.00 O ATOM 453 CB GLU A 32 -3.772 -8.272 0.848 1.00 0.00 C ATOM 454 CG GLU A 32 -4.075 -8.931 2.206 1.00 0.00 C ATOM 455 CD GLU A 32 -4.545 -10.381 2.017 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.744 -10.593 1.837 1.00 0.00 O ATOM 457 OE2 GLU A 32 -3.705 -11.278 2.050 1.00 0.00 O ATOM 0 H GLU A 32 -1.480 -7.833 1.691 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.593 -9.935 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.637 -7.200 0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.632 -8.399 0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.183 -8.912 2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.843 -8.361 2.729 1.00 0.00 H new ATOM 464 N GLY A 33 -2.388 -9.309 -2.220 1.00 0.00 N ATOM 465 CA GLY A 33 -2.312 -8.987 -3.642 1.00 0.00 C ATOM 466 C GLY A 33 -0.905 -9.165 -4.233 1.00 0.00 C ATOM 467 O GLY A 33 -0.758 -9.243 -5.445 1.00 0.00 O ATOM 0 H GLY A 33 -2.400 -10.307 -2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.010 -9.621 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.633 -7.956 -3.791 1.00 0.00 H new ATOM 471 N ARG A 34 0.119 -9.234 -3.354 1.00 0.00 N ATOM 472 CA ARG A 34 1.487 -9.410 -3.891 1.00 0.00 C ATOM 473 C ARG A 34 2.040 -10.767 -3.440 1.00 0.00 C ATOM 474 O ARG A 34 2.067 -11.098 -2.264 1.00 0.00 O ATOM 475 CB ARG A 34 2.424 -8.315 -3.368 1.00 0.00 C ATOM 476 CG ARG A 34 2.032 -6.916 -3.867 1.00 0.00 C ATOM 477 CD ARG A 34 3.212 -5.919 -3.804 1.00 0.00 C ATOM 478 NE ARG A 34 4.083 -6.122 -4.976 1.00 0.00 N ATOM 479 CZ ARG A 34 4.108 -5.299 -6.055 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.317 -4.232 -6.124 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.934 -5.569 -7.056 1.00 0.00 N ATOM 0 H ARG A 34 0.039 -9.176 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 34 1.435 -9.353 -4.978 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.415 -8.324 -2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.445 -8.536 -3.680 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.673 -6.986 -4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.206 -6.536 -3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.838 -4.895 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.779 -6.066 -2.885 1.00 0.00 H new ATOM 0 HE ARG A 34 4.705 -6.930 -4.976 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.678 -4.021 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.350 -3.625 -6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.541 -6.387 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.962 -4.958 -7.873 1.00 0.00 H new ATOM 495 N THR A 35 2.498 -11.514 -4.463 1.00 0.00 N ATOM 496 CA THR A 35 3.091 -12.831 -4.244 1.00 0.00 C ATOM 497 C THR A 35 4.560 -12.815 -4.711 1.00 0.00 C ATOM 498 O THR A 35 5.121 -13.830 -5.098 1.00 0.00 O ATOM 499 CB THR A 35 2.248 -13.870 -5.012 1.00 0.00 C ATOM 500 OG1 THR A 35 0.865 -13.612 -4.839 1.00 0.00 O ATOM 501 CG2 THR A 35 2.477 -15.302 -4.518 1.00 0.00 C ATOM 0 H THR A 35 2.466 -11.223 -5.440 1.00 0.00 H new ATOM 0 HA THR A 35 3.090 -13.096 -3.187 1.00 0.00 H new ATOM 0 HB THR A 35 2.557 -13.782 -6.054 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.344 -14.278 -5.333 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.858 -15.989 -5.095 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.527 -15.567 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.209 -15.370 -3.464 1.00 0.00 H new ATOM 509 N ASP A 36 5.144 -11.598 -4.652 1.00 0.00 N ATOM 510 CA ASP A 36 6.522 -11.380 -5.092 1.00 0.00 C ATOM 511 C ASP A 36 7.485 -11.123 -3.911 1.00 0.00 C ATOM 512 O ASP A 36 8.679 -10.928 -4.106 1.00 0.00 O ATOM 513 CB ASP A 36 6.546 -10.213 -6.097 1.00 0.00 C ATOM 514 CG ASP A 36 6.020 -8.878 -5.543 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.702 -8.777 -4.360 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.927 -7.928 -6.314 1.00 0.00 O ATOM 0 H ASP A 36 4.677 -10.761 -4.304 1.00 0.00 H new ATOM 0 HA ASP A 36 6.878 -12.289 -5.576 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.570 -10.070 -6.442 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.952 -10.489 -6.968 1.00 0.00 H new ATOM 521 N GLY A 37 6.921 -11.172 -2.685 1.00 0.00 N ATOM 522 CA GLY A 37 7.749 -11.023 -1.493 1.00 0.00 C ATOM 523 C GLY A 37 7.903 -9.581 -1.007 1.00 0.00 C ATOM 524 O GLY A 37 8.765 -9.313 -0.180 1.00 0.00 O ATOM 0 H GLY A 37 5.926 -11.310 -2.508 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.318 -11.620 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.738 -11.432 -1.699 1.00 0.00 H new ATOM 528 N TYR A 38 7.060 -8.665 -1.532 1.00 0.00 N ATOM 529 CA TYR A 38 7.162 -7.266 -1.106 1.00 0.00 C ATOM 530 C TYR A 38 5.824 -6.824 -0.506 1.00 0.00 C ATOM 531 O TYR A 38 4.757 -7.283 -0.896 1.00 0.00 O ATOM 532 CB TYR A 38 7.616 -6.384 -2.282 1.00 0.00 C ATOM 533 CG TYR A 38 8.787 -7.018 -2.989 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.946 -7.366 -2.310 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.719 -7.334 -4.334 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.962 -8.053 -2.936 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.731 -8.021 -4.963 1.00 0.00 C ATOM 538 CZ TYR A 38 10.861 -8.402 -4.267 1.00 0.00 C ATOM 539 OH TYR A 38 11.859 -9.130 -4.878 1.00 0.00 O ATOM 0 H TYR A 38 6.334 -8.862 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 38 7.920 -7.158 -0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.791 -6.246 -2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.894 -5.395 -1.918 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.053 -7.093 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.851 -7.034 -4.903 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.848 -8.322 -2.379 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.641 -8.265 -6.011 1.00 0.00 H new ATOM 0 HH TYR A 38 11.622 -9.287 -5.816 1.00 0.00 H new ATOM 549 N ARG A 39 5.966 -5.931 0.491 1.00 0.00 N ATOM 550 CA ARG A 39 4.766 -5.427 1.196 1.00 0.00 C ATOM 551 C ARG A 39 4.444 -4.060 0.583 1.00 0.00 C ATOM 552 O ARG A 39 5.367 -3.361 0.183 1.00 0.00 O ATOM 553 CB ARG A 39 5.137 -5.278 2.690 1.00 0.00 C ATOM 554 CG ARG A 39 5.765 -6.530 3.299 1.00 0.00 C ATOM 555 CD ARG A 39 5.687 -6.574 4.845 1.00 0.00 C ATOM 556 NE ARG A 39 4.312 -6.725 5.308 1.00 0.00 N ATOM 557 CZ ARG A 39 3.567 -7.821 5.051 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.057 -8.876 4.409 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.301 -7.822 5.436 1.00 0.00 N ATOM 0 H ARG A 39 6.856 -5.555 0.818 1.00 0.00 H new ATOM 0 HA ARG A 39 3.906 -6.090 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.831 -4.445 2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.240 -5.023 3.253 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.266 -7.410 2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.810 -6.587 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.290 -7.402 5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.112 -5.659 5.258 1.00 0.00 H new ATOM 0 HE ARG A 39 3.895 -5.969 5.850 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.027 -8.875 4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.464 -9.687 4.233 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.912 -7.009 5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.714 -8.636 5.255 1.00 0.00 H new ATOM 573 N TRP A 40 3.144 -3.690 0.514 1.00 0.00 N ATOM 574 CA TRP A 40 2.773 -2.387 -0.023 1.00 0.00 C ATOM 575 C TRP A 40 1.841 -1.644 0.964 1.00 0.00 C ATOM 576 O TRP A 40 1.255 -2.247 1.861 1.00 0.00 O ATOM 577 CB TRP A 40 2.135 -2.579 -1.408 1.00 0.00 C ATOM 578 CG TRP A 40 0.833 -3.353 -1.329 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.711 -4.746 -1.263 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.514 -2.830 -1.341 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.596 -5.083 -1.251 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.379 -3.945 -1.296 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.042 -1.565 -1.379 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.730 -3.771 -1.296 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.430 -1.380 -1.376 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.274 -2.491 -1.338 1.00 0.00 C ATOM 0 H TRP A 40 2.361 -4.269 0.819 1.00 0.00 H new ATOM 0 HA TRP A 40 3.658 -1.762 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.951 -1.605 -1.861 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.832 -3.107 -2.059 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.535 -5.443 -1.227 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.953 -6.038 -1.214 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.385 -0.708 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.382 -4.631 -1.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.845 -0.383 -1.403 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.346 -2.358 -1.341 1.00 0.00 H new ATOM 597 N CYS A 41 1.735 -0.315 0.721 1.00 0.00 N ATOM 598 CA CYS A 41 0.860 0.596 1.450 1.00 0.00 C ATOM 599 C CYS A 41 -0.025 1.329 0.416 1.00 0.00 C ATOM 600 O CYS A 41 0.407 1.606 -0.699 1.00 0.00 O ATOM 601 CB CYS A 41 1.692 1.574 2.292 1.00 0.00 C ATOM 602 SG CYS A 41 2.659 2.771 1.324 1.00 0.00 S ATOM 0 H CYS A 41 2.275 0.151 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 41 0.222 0.051 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.023 2.120 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.373 1.002 2.923 1.00 0.00 H new ATOM 607 N GLY A 42 -1.282 1.601 0.831 1.00 0.00 N ATOM 608 CA GLY A 42 -2.264 2.273 -0.021 1.00 0.00 C ATOM 609 C GLY A 42 -2.365 3.748 0.378 1.00 0.00 C ATOM 610 O GLY A 42 -2.749 4.099 1.490 1.00 0.00 O ATOM 0 H GLY A 42 -1.633 1.360 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.971 2.188 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.237 1.791 0.078 1.00 0.00 H new ATOM 614 N THR A 43 -2.010 4.583 -0.605 1.00 0.00 N ATOM 615 CA THR A 43 -1.838 6.016 -0.444 1.00 0.00 C ATOM 616 C THR A 43 -3.150 6.801 -0.632 1.00 0.00 C ATOM 617 O THR A 43 -3.140 8.011 -0.809 1.00 0.00 O ATOM 618 CB THR A 43 -0.772 6.421 -1.495 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.755 5.506 -2.582 1.00 0.00 O ATOM 620 CG2 THR A 43 0.657 6.359 -0.932 1.00 0.00 C ATOM 0 H THR A 43 -1.832 4.264 -1.557 1.00 0.00 H new ATOM 0 HA THR A 43 -1.523 6.257 0.571 1.00 0.00 H new ATOM 0 HB THR A 43 -1.044 7.433 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.663 5.402 -2.936 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.366 6.651 -1.706 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.744 7.039 -0.085 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.876 5.342 -0.605 1.00 0.00 H new ATOM 628 N THR A 44 -4.269 6.060 -0.523 1.00 0.00 N ATOM 629 CA THR A 44 -5.590 6.666 -0.546 1.00 0.00 C ATOM 630 C THR A 44 -6.439 5.848 0.431 1.00 0.00 C ATOM 631 O THR A 44 -6.304 4.630 0.528 1.00 0.00 O ATOM 632 CB THR A 44 -6.211 6.647 -1.953 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.516 5.304 -2.308 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.278 7.246 -3.015 1.00 0.00 C ATOM 0 H THR A 44 -4.272 5.045 -0.419 1.00 0.00 H new ATOM 0 HA THR A 44 -5.536 7.717 -0.261 1.00 0.00 H new ATOM 0 HB THR A 44 -7.112 7.260 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.417 5.263 -2.690 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.764 7.208 -3.990 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.055 8.282 -2.761 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.351 6.673 -3.050 1.00 0.00 H new ATOM 642 N GLU A 45 -7.303 6.546 1.183 1.00 0.00 N ATOM 643 CA GLU A 45 -8.185 5.897 2.159 1.00 0.00 C ATOM 644 C GLU A 45 -9.045 4.762 1.536 1.00 0.00 C ATOM 645 O GLU A 45 -9.451 3.843 2.238 1.00 0.00 O ATOM 646 CB GLU A 45 -9.035 6.944 2.922 1.00 0.00 C ATOM 647 CG GLU A 45 -8.198 7.897 3.807 1.00 0.00 C ATOM 648 CD GLU A 45 -7.193 8.758 3.021 1.00 0.00 C ATOM 649 OE1 GLU A 45 -7.575 9.326 1.999 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.028 8.806 3.404 1.00 0.00 O ATOM 0 H GLU A 45 -7.408 7.559 1.133 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.547 5.402 2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.601 7.534 2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.760 6.424 3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.873 8.554 4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.656 7.308 4.547 1.00 0.00 H new ATOM 657 N ASP A 46 -9.266 4.849 0.203 1.00 0.00 N ATOM 658 CA ASP A 46 -9.988 3.805 -0.529 1.00 0.00 C ATOM 659 C ASP A 46 -9.055 3.339 -1.654 1.00 0.00 C ATOM 660 O ASP A 46 -8.854 4.033 -2.644 1.00 0.00 O ATOM 661 CB ASP A 46 -11.343 4.320 -1.067 1.00 0.00 C ATOM 662 CG ASP A 46 -12.195 3.139 -1.534 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.802 2.439 -2.463 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.230 2.864 -0.930 1.00 0.00 O ATOM 0 H ASP A 46 -8.954 5.629 -0.375 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.241 2.971 0.125 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.868 4.874 -0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.178 5.011 -1.894 1.00 0.00 H new ATOM 669 N TYR A 47 -8.451 2.156 -1.433 1.00 0.00 N ATOM 670 CA TYR A 47 -7.478 1.708 -2.432 1.00 0.00 C ATOM 671 C TYR A 47 -8.176 1.093 -3.642 1.00 0.00 C ATOM 672 O TYR A 47 -7.740 1.254 -4.778 1.00 0.00 O ATOM 673 CB TYR A 47 -6.513 0.679 -1.832 1.00 0.00 C ATOM 674 CG TYR A 47 -5.506 0.260 -2.863 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.422 1.071 -3.137 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.652 -0.924 -3.573 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.480 0.683 -4.067 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.699 -1.326 -4.495 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.598 -0.519 -4.742 1.00 0.00 C ATOM 680 OH TYR A 47 -2.621 -0.875 -5.648 1.00 0.00 O ATOM 0 H TYR A 47 -8.605 1.539 -0.636 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.916 2.585 -2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.005 1.105 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.068 -0.190 -1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.311 2.013 -2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.522 -1.541 -3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.638 1.327 -4.271 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.813 -2.263 -5.019 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.914 -0.196 -5.650 1.00 0.00 H new ATOM 690 N ASP A 48 -9.267 0.362 -3.335 1.00 0.00 N ATOM 691 CA ASP A 48 -9.970 -0.339 -4.402 1.00 0.00 C ATOM 692 C ASP A 48 -10.379 0.635 -5.528 1.00 0.00 C ATOM 693 O ASP A 48 -10.392 0.302 -6.708 1.00 0.00 O ATOM 694 CB ASP A 48 -11.239 -1.049 -3.878 1.00 0.00 C ATOM 695 CG ASP A 48 -10.935 -2.208 -2.907 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.369 -3.203 -3.340 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.274 -2.122 -1.725 1.00 0.00 O ATOM 0 H ASP A 48 -9.658 0.250 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.279 -1.086 -4.793 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.873 -0.319 -3.374 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.807 -1.434 -4.725 1.00 0.00 H new ATOM 702 N ARG A 49 -10.721 1.861 -5.092 1.00 0.00 N ATOM 703 CA ARG A 49 -11.103 2.914 -6.022 1.00 0.00 C ATOM 704 C ARG A 49 -9.899 3.395 -6.876 1.00 0.00 C ATOM 705 O ARG A 49 -9.941 3.304 -8.101 1.00 0.00 O ATOM 706 CB ARG A 49 -11.799 4.044 -5.217 1.00 0.00 C ATOM 707 CG ARG A 49 -12.238 5.307 -5.982 1.00 0.00 C ATOM 708 CD ARG A 49 -12.415 6.541 -5.012 1.00 0.00 C ATOM 709 NE ARG A 49 -11.112 7.143 -4.756 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.934 8.268 -4.032 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.969 8.891 -3.477 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.704 8.740 -3.889 1.00 0.00 N ATOM 0 H ARG A 49 -10.738 2.135 -4.110 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.815 2.534 -6.755 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.681 3.619 -4.738 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.122 4.353 -4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.498 5.547 -6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.178 5.112 -6.499 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -13.086 7.275 -5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.870 6.220 -4.075 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.287 6.688 -5.147 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.911 8.520 -3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.821 9.740 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.918 8.255 -4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.543 9.589 -3.347 1.00 0.00 H new ATOM 726 N ASP A 50 -8.869 3.925 -6.185 1.00 0.00 N ATOM 727 CA ASP A 50 -7.730 4.583 -6.850 1.00 0.00 C ATOM 728 C ASP A 50 -6.660 3.681 -7.521 1.00 0.00 C ATOM 729 O ASP A 50 -6.174 3.997 -8.599 1.00 0.00 O ATOM 730 CB ASP A 50 -7.018 5.477 -5.824 1.00 0.00 C ATOM 731 CG ASP A 50 -7.988 6.494 -5.220 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.428 7.404 -5.912 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.324 6.396 -4.049 1.00 0.00 O ATOM 0 H ASP A 50 -8.804 3.909 -5.167 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.189 5.121 -7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.592 4.861 -5.033 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.190 5.999 -6.303 1.00 0.00 H new ATOM 738 N LYS A 51 -6.260 2.604 -6.817 1.00 0.00 N ATOM 739 CA LYS A 51 -5.198 1.691 -7.260 1.00 0.00 C ATOM 740 C LYS A 51 -3.807 2.342 -7.376 1.00 0.00 C ATOM 741 O LYS A 51 -3.046 2.026 -8.286 1.00 0.00 O ATOM 742 CB LYS A 51 -5.478 0.958 -8.591 1.00 0.00 C ATOM 743 CG LYS A 51 -6.775 0.129 -8.586 1.00 0.00 C ATOM 744 CD LYS A 51 -8.046 0.980 -8.619 1.00 0.00 C ATOM 745 CE LYS A 51 -9.211 0.306 -9.349 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.445 1.055 -9.143 1.00 0.00 N ATOM 0 H LYS A 51 -6.670 2.345 -5.920 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.197 0.963 -6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.531 1.692 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.639 0.300 -8.815 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.773 -0.539 -9.447 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.791 -0.499 -7.695 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.350 1.206 -7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.825 1.931 -9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.991 0.242 -10.415 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.333 -0.715 -8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.118 0.832 -9.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.860 0.794 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.238 2.074 -9.152 1.00 0.00 H new ATOM 760 N LYS A 52 -3.485 3.233 -6.418 1.00 0.00 N ATOM 761 CA LYS A 52 -2.144 3.821 -6.425 1.00 0.00 C ATOM 762 C LYS A 52 -1.516 3.521 -5.047 1.00 0.00 C ATOM 763 O LYS A 52 -2.130 3.786 -4.016 1.00 0.00 O ATOM 764 CB LYS A 52 -2.200 5.321 -6.763 1.00 0.00 C ATOM 765 CG LYS A 52 -2.791 5.607 -8.165 1.00 0.00 C ATOM 766 CD LYS A 52 -1.763 5.760 -9.298 1.00 0.00 C ATOM 767 CE LYS A 52 -0.978 7.074 -9.235 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.802 8.257 -9.013 1.00 0.00 N ATOM 0 H LYS A 52 -4.103 3.545 -5.669 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.517 3.386 -7.203 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.799 5.834 -6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.194 5.737 -6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.474 4.798 -8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.384 6.520 -8.111 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.063 4.925 -9.259 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.278 5.699 -10.257 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.240 7.005 -8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.427 7.199 -10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.494 9.019 -9.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.798 8.027 -9.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.702 8.569 -8.026 1.00 0.00 H new ATOM 782 N TYR A 53 -0.325 2.876 -5.099 1.00 0.00 N ATOM 783 CA TYR A 53 0.356 2.352 -3.921 1.00 0.00 C ATOM 784 C TYR A 53 1.841 2.738 -3.893 1.00 0.00 C ATOM 785 O TYR A 53 2.399 3.287 -4.832 1.00 0.00 O ATOM 786 CB TYR A 53 0.233 0.810 -3.888 1.00 0.00 C ATOM 787 CG TYR A 53 1.042 0.115 -4.952 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.592 0.018 -6.263 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.260 -0.461 -4.623 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.324 -0.679 -7.218 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.984 -1.165 -5.563 1.00 0.00 C ATOM 792 CZ TYR A 53 2.513 -1.302 -6.856 1.00 0.00 C ATOM 793 OH TYR A 53 3.239 -2.093 -7.732 1.00 0.00 O ATOM 0 H TYR A 53 0.181 2.711 -5.969 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.124 2.791 -3.046 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.551 0.450 -2.909 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.815 0.535 -4.004 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.338 0.490 -6.544 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.646 -0.357 -3.620 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.970 -0.736 -8.237 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.927 -1.613 -5.287 1.00 0.00 H new ATOM 0 HH TYR A 53 4.188 -2.063 -7.490 1.00 0.00 H new ATOM 803 N GLY A 54 2.418 2.336 -2.749 1.00 0.00 N ATOM 804 CA GLY A 54 3.841 2.463 -2.431 1.00 0.00 C ATOM 805 C GLY A 54 4.319 1.136 -1.802 1.00 0.00 C ATOM 806 O GLY A 54 3.498 0.263 -1.539 1.00 0.00 O ATOM 0 H GLY A 54 1.884 1.899 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.413 2.683 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.003 3.290 -1.740 1.00 0.00 H new ATOM 810 N PHE A 55 5.648 1.007 -1.571 1.00 0.00 N ATOM 811 CA PHE A 55 6.198 -0.217 -0.978 1.00 0.00 C ATOM 812 C PHE A 55 6.379 0.031 0.530 1.00 0.00 C ATOM 813 O PHE A 55 6.394 1.149 1.020 1.00 0.00 O ATOM 814 CB PHE A 55 7.561 -0.666 -1.576 1.00 0.00 C ATOM 815 CG PHE A 55 7.438 -1.432 -2.876 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.714 -0.939 -3.956 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.063 -2.671 -3.013 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.615 -1.665 -5.138 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.963 -3.398 -4.192 1.00 0.00 C ATOM 820 CZ PHE A 55 7.238 -2.895 -5.258 1.00 0.00 C ATOM 0 H PHE A 55 6.340 1.725 -1.784 1.00 0.00 H new ATOM 0 HA PHE A 55 5.494 -1.020 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.182 0.215 -1.742 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.079 -1.288 -0.847 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.223 0.019 -3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.634 -3.072 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.049 -1.267 -5.967 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.452 -4.357 -4.277 1.00 0.00 H new ATOM 0 HZ PHE A 55 7.159 -3.458 -6.176 1.00 0.00 H new