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= -0.146 X(o=0.2,f=0.18) USER MOD Set 1.2: A 26 TYR OH : rot -170:sc= 0.341 USER MOD Single : A 9 ASN : amide:sc= -0.512 K(o=-0.51,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.366 K(o=-0.37,f=-4.5!) USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= 1.09 (180deg=0.708) USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.575 USER MOD Single : A 25 SER OG : rot 142:sc= 1 USER MOD Single : A 28 SER OG : rot -75:sc= 0.962 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0551 USER MOD Single : A 30 THR OG1 : rot 110:sc= -0.0841 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0404 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 45:sc= 1.11 USER MOD Single : A 44 THR OG1 : rot -172:sc= 1.03 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -127:sc= 2.01 (180deg=-4.27!) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= -0.204! (180deg=-0.425!) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.936 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.429 1.207 -5.845 1.00 0.00 N ATOM 105 CA GLY A 8 6.091 1.786 -5.864 1.00 0.00 C ATOM 106 C GLY A 8 5.855 2.746 -7.034 1.00 0.00 C ATOM 107 O GLY A 8 6.788 3.277 -7.623 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.357 0.982 -5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.921 2.318 -4.928 1.00 0.00 H new ATOM 111 N ASN A 9 4.553 2.922 -7.342 1.00 0.00 N ATOM 112 CA ASN A 9 4.181 3.734 -8.502 1.00 0.00 C ATOM 113 C ASN A 9 3.391 4.991 -8.107 1.00 0.00 C ATOM 114 O ASN A 9 3.014 5.773 -8.972 1.00 0.00 O ATOM 115 CB ASN A 9 3.382 2.867 -9.509 1.00 0.00 C ATOM 116 CG ASN A 9 1.960 2.504 -9.033 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.535 2.884 -7.955 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.191 1.863 -9.921 1.00 0.00 N ATOM 0 H ASN A 9 3.772 2.525 -6.820 1.00 0.00 H new ATOM 0 HA ASN A 9 5.098 4.084 -8.975 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.312 3.401 -10.457 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.936 1.948 -9.701 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.211 1.676 -9.707 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.584 1.561 -10.812 1.00 0.00 H new ATOM 125 N ALA A 10 3.132 5.158 -6.796 1.00 0.00 N ATOM 126 CA ALA A 10 2.292 6.263 -6.329 1.00 0.00 C ATOM 127 C ALA A 10 2.973 7.646 -6.288 1.00 0.00 C ATOM 128 O ALA A 10 2.843 8.366 -5.310 1.00 0.00 O ATOM 129 CB ALA A 10 1.753 5.901 -4.940 1.00 0.00 C ATOM 0 H ALA A 10 3.488 4.551 -6.058 1.00 0.00 H new ATOM 0 HA ALA A 10 1.496 6.376 -7.065 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.124 6.711 -4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.165 4.985 -5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.587 5.749 -4.254 1.00 0.00 H new ATOM 135 N GLU A 11 3.694 7.998 -7.372 1.00 0.00 N ATOM 136 CA GLU A 11 4.314 9.320 -7.486 1.00 0.00 C ATOM 137 C GLU A 11 5.199 9.699 -6.268 1.00 0.00 C ATOM 138 O GLU A 11 5.327 10.862 -5.909 1.00 0.00 O ATOM 139 CB GLU A 11 3.231 10.395 -7.740 1.00 0.00 C ATOM 140 CG GLU A 11 2.560 10.342 -9.129 1.00 0.00 C ATOM 141 CD GLU A 11 1.585 9.175 -9.358 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.999 8.652 -8.408 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.412 8.765 -10.507 1.00 0.00 O ATOM 0 H GLU A 11 3.857 7.386 -8.171 1.00 0.00 H new ATOM 0 HA GLU A 11 4.991 9.275 -8.339 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.458 10.295 -6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.682 11.379 -7.610 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.022 11.277 -9.287 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.341 10.292 -9.887 1.00 0.00 H new ATOM 150 N GLY A 12 5.803 8.659 -5.653 1.00 0.00 N ATOM 151 CA GLY A 12 6.683 8.899 -4.498 1.00 0.00 C ATOM 152 C GLY A 12 5.900 9.161 -3.191 1.00 0.00 C ATOM 153 O GLY A 12 6.497 9.327 -2.135 1.00 0.00 O ATOM 0 H GLY A 12 5.701 7.682 -5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.335 8.037 -4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.326 9.754 -4.708 1.00 0.00 H new ATOM 157 N GLN A 13 4.553 9.189 -3.293 1.00 0.00 N ATOM 158 CA GLN A 13 3.718 9.407 -2.115 1.00 0.00 C ATOM 159 C GLN A 13 3.852 8.182 -1.180 1.00 0.00 C ATOM 160 O GLN A 13 3.649 7.056 -1.613 1.00 0.00 O ATOM 161 CB GLN A 13 2.233 9.592 -2.494 1.00 0.00 C ATOM 162 CG GLN A 13 1.911 10.881 -3.282 1.00 0.00 C ATOM 163 CD GLN A 13 2.059 12.138 -2.400 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.511 12.081 -1.266 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.607 13.269 -2.960 1.00 0.00 N ATOM 0 H GLN A 13 4.039 9.065 -4.165 1.00 0.00 H new ATOM 0 HA GLN A 13 4.054 10.317 -1.619 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.916 8.734 -3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.638 9.585 -1.581 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.577 10.959 -4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.894 10.826 -3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.240 13.256 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.630 14.143 -2.434 1.00 0.00 H new ATOM 174 N PRO A 14 4.209 8.428 0.109 1.00 0.00 N ATOM 175 CA PRO A 14 4.517 7.349 1.046 1.00 0.00 C ATOM 176 C PRO A 14 3.290 6.480 1.367 1.00 0.00 C ATOM 177 O PRO A 14 2.156 6.931 1.257 1.00 0.00 O ATOM 178 CB PRO A 14 5.012 8.085 2.300 1.00 0.00 C ATOM 179 CG PRO A 14 4.398 9.486 2.217 1.00 0.00 C ATOM 180 CD PRO A 14 4.299 9.755 0.716 1.00 0.00 C ATOM 0 HA PRO A 14 5.249 6.653 0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.697 7.571 3.208 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.101 8.134 2.323 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.419 9.522 2.695 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.024 10.227 2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.424 10.360 0.478 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.171 10.299 0.352 1.00 0.00 H new ATOM 188 N CYS A 15 3.585 5.224 1.782 1.00 0.00 N ATOM 189 CA CYS A 15 2.520 4.284 2.162 1.00 0.00 C ATOM 190 C CYS A 15 1.495 4.952 3.095 1.00 0.00 C ATOM 191 O CYS A 15 1.847 5.731 3.975 1.00 0.00 O ATOM 192 CB CYS A 15 3.088 3.131 2.997 1.00 0.00 C ATOM 193 SG CYS A 15 4.067 1.918 2.085 1.00 0.00 S ATOM 0 H CYS A 15 4.531 4.851 1.859 1.00 0.00 H new ATOM 0 HA CYS A 15 2.071 3.948 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.708 3.551 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.260 2.614 3.481 1.00 0.00 H new ATOM 198 N LYS A 16 0.221 4.595 2.842 1.00 0.00 N ATOM 199 CA LYS A 16 -0.879 5.170 3.596 1.00 0.00 C ATOM 200 C LYS A 16 -1.584 4.060 4.386 1.00 0.00 C ATOM 201 O LYS A 16 -2.135 3.118 3.835 1.00 0.00 O ATOM 202 CB LYS A 16 -1.815 5.871 2.594 1.00 0.00 C ATOM 203 CG LYS A 16 -2.913 6.799 3.179 1.00 0.00 C ATOM 204 CD LYS A 16 -2.436 7.774 4.268 1.00 0.00 C ATOM 205 CE LYS A 16 -2.387 7.118 5.652 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.960 7.806 6.803 1.00 0.00 N ATOM 0 H LYS A 16 -0.056 3.920 2.129 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.535 5.907 4.322 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.201 6.461 1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.305 5.103 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.350 7.376 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.708 6.178 3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.445 8.148 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.103 8.635 4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.884 6.151 5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.340 6.920 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.212 7.110 7.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.264 8.476 7.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.813 8.324 6.509 1.00 0.00 H new ATOM 220 N PHE A 17 -1.537 4.252 5.718 1.00 0.00 N ATOM 221 CA PHE A 17 -2.207 3.370 6.665 1.00 0.00 C ATOM 222 C PHE A 17 -3.222 4.245 7.446 1.00 0.00 C ATOM 223 O PHE A 17 -2.913 5.390 7.787 1.00 0.00 O ATOM 224 CB PHE A 17 -1.192 2.769 7.670 1.00 0.00 C ATOM 225 CG PHE A 17 -0.033 2.021 7.050 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.153 1.313 5.859 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.201 2.017 7.690 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.927 0.633 5.320 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.284 1.335 7.157 1.00 0.00 C ATOM 230 CZ PHE A 17 2.154 0.643 5.965 1.00 0.00 C ATOM 0 H PHE A 17 -1.033 5.023 6.157 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.691 2.548 6.137 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.794 3.576 8.286 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.725 2.092 8.337 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.103 1.293 5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.318 2.555 8.619 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.812 0.092 4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.232 1.344 7.674 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.998 0.118 5.543 1.00 0.00 H new ATOM 240 N PRO A 18 -4.439 3.698 7.718 1.00 0.00 N ATOM 241 CA PRO A 18 -4.984 2.472 7.133 1.00 0.00 C ATOM 242 C PRO A 18 -5.512 2.767 5.711 1.00 0.00 C ATOM 243 O PRO A 18 -6.093 3.821 5.478 1.00 0.00 O ATOM 244 CB PRO A 18 -6.148 2.106 8.066 1.00 0.00 C ATOM 245 CG PRO A 18 -6.629 3.457 8.609 1.00 0.00 C ATOM 246 CD PRO A 18 -5.374 4.343 8.638 1.00 0.00 C ATOM 0 HA PRO A 18 -4.248 1.673 7.045 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.942 1.587 7.529 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.822 1.446 8.870 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.401 3.887 7.971 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.061 3.351 9.604 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.601 5.361 8.322 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.958 4.407 9.644 1.00 0.00 H new ATOM 254 N PHE A 19 -5.274 1.813 4.789 1.00 0.00 N ATOM 255 CA PHE A 19 -5.777 1.944 3.420 1.00 0.00 C ATOM 256 C PHE A 19 -6.865 0.876 3.219 1.00 0.00 C ATOM 257 O PHE A 19 -6.768 -0.238 3.719 1.00 0.00 O ATOM 258 CB PHE A 19 -4.697 1.802 2.324 1.00 0.00 C ATOM 259 CG PHE A 19 -3.963 0.455 2.322 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.025 0.062 3.296 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.231 -0.437 1.276 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.333 -1.136 3.179 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.539 -1.665 1.170 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.581 -1.991 2.116 1.00 0.00 C ATOM 0 H PHE A 19 -4.745 0.960 4.969 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.164 2.957 3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.165 1.947 1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.965 2.600 2.448 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.841 0.702 4.146 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.978 -0.183 0.539 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.596 -1.404 3.922 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.755 -2.344 0.358 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.026 -2.913 2.025 1.00 0.00 H new ATOM 274 N ARG A 20 -7.906 1.281 2.472 1.00 0.00 N ATOM 275 CA ARG A 20 -9.038 0.406 2.189 1.00 0.00 C ATOM 276 C ARG A 20 -8.832 -0.252 0.809 1.00 0.00 C ATOM 277 O ARG A 20 -8.526 0.415 -0.169 1.00 0.00 O ATOM 278 CB ARG A 20 -10.312 1.280 2.239 1.00 0.00 C ATOM 279 CG ARG A 20 -11.596 0.675 1.647 1.00 0.00 C ATOM 280 CD ARG A 20 -12.171 -0.522 2.462 1.00 0.00 C ATOM 281 NE ARG A 20 -12.108 -0.267 3.925 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.964 0.598 4.515 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.877 1.244 3.796 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.876 0.799 5.825 1.00 0.00 N ATOM 0 H ARG A 20 -7.980 2.210 2.057 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.131 -0.399 2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.507 1.536 3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.104 2.213 1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.355 1.454 1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.392 0.343 0.629 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.205 -0.701 2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.611 -1.427 2.225 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.411 -0.750 4.491 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.937 1.089 2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.518 1.894 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.170 0.304 6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.514 1.448 6.285 1.00 0.00 H new ATOM 298 N PHE A 21 -9.027 -1.582 0.786 1.00 0.00 N ATOM 299 CA PHE A 21 -8.921 -2.365 -0.444 1.00 0.00 C ATOM 300 C PHE A 21 -9.863 -3.568 -0.257 1.00 0.00 C ATOM 301 O PHE A 21 -10.014 -4.077 0.840 1.00 0.00 O ATOM 302 CB PHE A 21 -7.453 -2.779 -0.625 1.00 0.00 C ATOM 303 CG PHE A 21 -7.246 -3.878 -1.631 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.666 -3.730 -2.943 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.610 -5.052 -1.260 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.388 -4.703 -3.895 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.336 -6.036 -2.199 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.709 -5.856 -3.524 1.00 0.00 C ATOM 0 H PHE A 21 -9.260 -2.133 1.612 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.209 -1.818 -1.341 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.876 -1.907 -0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.056 -3.102 0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.217 -2.846 -3.230 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.325 -5.203 -0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.699 -4.563 -4.920 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.832 -6.943 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.472 -6.608 -4.262 1.00 0.00 H new ATOM 318 N GLN A 22 -10.526 -3.984 -1.343 1.00 0.00 N ATOM 319 CA GLN A 22 -11.485 -5.087 -1.292 1.00 0.00 C ATOM 320 C GLN A 22 -12.531 -4.893 -0.151 1.00 0.00 C ATOM 321 O GLN A 22 -12.943 -5.852 0.493 1.00 0.00 O ATOM 322 CB GLN A 22 -10.821 -6.486 -1.109 1.00 0.00 C ATOM 323 CG GLN A 22 -9.798 -6.920 -2.186 1.00 0.00 C ATOM 324 CD GLN A 22 -8.944 -8.132 -1.766 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.707 -9.028 -2.563 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.495 -8.141 -0.507 1.00 0.00 N ATOM 0 H GLN A 22 -10.413 -3.570 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.976 -5.065 -2.265 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.321 -6.501 -0.140 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.612 -7.235 -1.071 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.331 -7.161 -3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.139 -6.081 -2.410 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.720 -7.369 0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.927 -8.920 -0.174 1.00 0.00 H new ATOM 335 N GLY A 23 -12.922 -3.621 0.107 1.00 0.00 N ATOM 336 CA GLY A 23 -13.919 -3.380 1.159 1.00 0.00 C ATOM 337 C GLY A 23 -13.414 -3.684 2.591 1.00 0.00 C ATOM 338 O GLY A 23 -14.168 -3.646 3.552 1.00 0.00 O ATOM 0 H GLY A 23 -12.579 -2.790 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.237 -2.339 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.798 -3.992 0.958 1.00 0.00 H new ATOM 342 N THR A 24 -12.108 -3.990 2.666 1.00 0.00 N ATOM 343 CA THR A 24 -11.408 -4.371 3.878 1.00 0.00 C ATOM 344 C THR A 24 -10.358 -3.284 4.162 1.00 0.00 C ATOM 345 O THR A 24 -9.840 -2.673 3.240 1.00 0.00 O ATOM 346 CB THR A 24 -10.763 -5.733 3.556 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.743 -6.611 3.021 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.158 -6.403 4.793 1.00 0.00 C ATOM 0 H THR A 24 -11.499 -3.975 1.848 1.00 0.00 H new ATOM 0 HA THR A 24 -12.043 -4.459 4.760 1.00 0.00 H new ATOM 0 HB THR A 24 -9.964 -5.541 2.840 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.959 -6.340 2.104 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.717 -7.359 4.510 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.387 -5.759 5.215 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.939 -6.569 5.535 1.00 0.00 H new ATOM 356 N SER A 25 -10.085 -3.025 5.455 1.00 0.00 N ATOM 357 CA SER A 25 -9.112 -1.991 5.799 1.00 0.00 C ATOM 358 C SER A 25 -7.832 -2.676 6.292 1.00 0.00 C ATOM 359 O SER A 25 -7.880 -3.639 7.044 1.00 0.00 O ATOM 360 CB SER A 25 -9.731 -1.042 6.829 1.00 0.00 C ATOM 361 OG SER A 25 -11.140 -0.952 6.646 1.00 0.00 O ATOM 0 H SER A 25 -10.512 -3.503 6.249 1.00 0.00 H new ATOM 0 HA SER A 25 -8.844 -1.382 4.935 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.512 -1.397 7.836 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.283 -0.053 6.735 1.00 0.00 H new ATOM 0 HG SER A 25 -11.581 -0.904 7.520 1.00 0.00 H new ATOM 367 N TYR A 26 -6.714 -2.138 5.782 1.00 0.00 N ATOM 368 CA TYR A 26 -5.381 -2.663 6.017 1.00 0.00 C ATOM 369 C TYR A 26 -4.541 -1.587 6.703 1.00 0.00 C ATOM 370 O TYR A 26 -4.651 -0.409 6.390 1.00 0.00 O ATOM 371 CB TYR A 26 -4.752 -2.961 4.654 1.00 0.00 C ATOM 372 CG TYR A 26 -5.510 -4.002 3.884 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.589 -3.662 3.075 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.127 -5.333 3.961 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.253 -4.647 2.368 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.798 -6.311 3.246 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.875 -5.969 2.449 1.00 0.00 C ATOM 378 OH TYR A 26 -7.575 -6.910 1.721 1.00 0.00 O ATOM 0 H TYR A 26 -6.722 -1.311 5.185 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.425 -3.558 6.637 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.708 -2.042 4.069 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.725 -3.297 4.798 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.907 -2.633 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.293 -5.611 4.588 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.087 -4.374 1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.480 -7.341 3.311 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.300 -7.809 1.998 1.00 0.00 H new ATOM 388 N ASP A 27 -3.702 -2.068 7.633 1.00 0.00 N ATOM 389 CA ASP A 27 -2.828 -1.233 8.452 1.00 0.00 C ATOM 390 C ASP A 27 -1.334 -1.451 8.135 1.00 0.00 C ATOM 391 O ASP A 27 -0.468 -0.813 8.719 1.00 0.00 O ATOM 392 CB ASP A 27 -3.077 -1.627 9.924 1.00 0.00 C ATOM 393 CG ASP A 27 -2.662 -3.082 10.264 1.00 0.00 C ATOM 394 OD1 ASP A 27 -2.579 -3.918 9.359 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.418 -3.360 11.434 1.00 0.00 O ATOM 0 H ASP A 27 -3.615 -3.064 7.836 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.053 -0.186 8.250 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.528 -0.943 10.571 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.136 -1.499 10.150 1.00 0.00 H new ATOM 400 N SER A 28 -1.075 -2.401 7.219 1.00 0.00 N ATOM 401 CA SER A 28 0.296 -2.777 6.922 1.00 0.00 C ATOM 402 C SER A 28 0.300 -3.417 5.520 1.00 0.00 C ATOM 403 O SER A 28 -0.752 -3.598 4.916 1.00 0.00 O ATOM 404 CB SER A 28 0.747 -3.736 8.056 1.00 0.00 C ATOM 405 OG SER A 28 -0.168 -4.818 8.167 1.00 0.00 O ATOM 0 H SER A 28 -1.786 -2.905 6.689 1.00 0.00 H new ATOM 0 HA SER A 28 0.997 -1.943 6.895 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.748 -4.115 7.848 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.801 -3.196 9.001 1.00 0.00 H new ATOM 0 HG SER A 28 -0.993 -4.506 8.595 1.00 0.00 H new ATOM 411 N CYS A 29 1.522 -3.723 5.029 1.00 0.00 N ATOM 412 CA CYS A 29 1.678 -4.304 3.695 1.00 0.00 C ATOM 413 C CYS A 29 0.864 -5.615 3.501 1.00 0.00 C ATOM 414 O CYS A 29 0.768 -6.435 4.412 1.00 0.00 O ATOM 415 CB CYS A 29 3.137 -4.711 3.509 1.00 0.00 C ATOM 416 SG CYS A 29 4.352 -3.420 3.839 1.00 0.00 S ATOM 0 H CYS A 29 2.396 -3.577 5.534 1.00 0.00 H new ATOM 0 HA CYS A 29 1.332 -3.548 2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.346 -5.558 4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.271 -5.059 2.485 1.00 0.00 H new ATOM 0 HG CYS A 29 5.548 -3.891 3.648 1.00 0.00 H new ATOM 421 N THR A 30 0.349 -5.808 2.269 1.00 0.00 N ATOM 422 CA THR A 30 -0.344 -7.042 1.906 1.00 0.00 C ATOM 423 C THR A 30 0.360 -7.646 0.677 1.00 0.00 C ATOM 424 O THR A 30 1.182 -7.004 0.036 1.00 0.00 O ATOM 425 CB THR A 30 -1.842 -6.790 1.658 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.435 -8.050 1.381 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.099 -5.812 0.492 1.00 0.00 C ATOM 0 H THR A 30 0.404 -5.121 1.517 1.00 0.00 H new ATOM 0 HA THR A 30 -0.296 -7.755 2.729 1.00 0.00 H new ATOM 0 HB THR A 30 -2.277 -6.323 2.541 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.010 -8.312 2.130 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.172 -5.673 0.364 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.632 -4.852 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.674 -6.220 -0.425 1.00 0.00 H new ATOM 435 N THR A 31 -0.020 -8.909 0.405 1.00 0.00 N ATOM 436 CA THR A 31 0.490 -9.652 -0.750 1.00 0.00 C ATOM 437 C THR A 31 -0.642 -9.955 -1.754 1.00 0.00 C ATOM 438 O THR A 31 -0.424 -10.555 -2.800 1.00 0.00 O ATOM 439 CB THR A 31 1.208 -10.953 -0.315 1.00 0.00 C ATOM 440 OG1 THR A 31 1.653 -10.847 1.039 1.00 0.00 O ATOM 441 CG2 THR A 31 2.394 -11.243 -1.251 1.00 0.00 C ATOM 0 H THR A 31 -0.682 -9.433 0.976 1.00 0.00 H new ATOM 0 HA THR A 31 1.226 -9.021 -1.249 1.00 0.00 H new ATOM 0 HB THR A 31 0.502 -11.781 -0.381 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.103 -11.677 1.301 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.891 -12.160 -0.935 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.031 -11.360 -2.272 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.101 -10.414 -1.210 1.00 0.00 H new ATOM 449 N GLU A 32 -1.868 -9.532 -1.391 1.00 0.00 N ATOM 450 CA GLU A 32 -3.010 -9.814 -2.252 1.00 0.00 C ATOM 451 C GLU A 32 -2.818 -9.178 -3.640 1.00 0.00 C ATOM 452 O GLU A 32 -2.670 -7.971 -3.771 1.00 0.00 O ATOM 453 CB GLU A 32 -4.258 -9.231 -1.589 1.00 0.00 C ATOM 454 CG GLU A 32 -4.647 -9.968 -0.294 1.00 0.00 C ATOM 455 CD GLU A 32 -5.512 -9.069 0.592 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.148 -7.915 0.793 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.551 -9.503 1.077 1.00 0.00 O ATOM 0 H GLU A 32 -2.080 -9.014 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.110 -10.891 -2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.086 -8.178 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.091 -9.275 -2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.190 -10.881 -0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.748 -10.266 0.246 1.00 0.00 H new ATOM 464 N GLY A 33 -2.836 -10.061 -4.654 1.00 0.00 N ATOM 465 CA GLY A 33 -2.708 -9.603 -6.033 1.00 0.00 C ATOM 466 C GLY A 33 -1.286 -9.733 -6.591 1.00 0.00 C ATOM 467 O GLY A 33 -1.093 -9.596 -7.791 1.00 0.00 O ATOM 0 H GLY A 33 -2.936 -11.070 -4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.390 -10.175 -6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.019 -8.560 -6.091 1.00 0.00 H new ATOM 471 N ARG A 34 -0.307 -10.009 -5.701 1.00 0.00 N ATOM 472 CA ARG A 34 1.068 -10.155 -6.226 1.00 0.00 C ATOM 473 C ARG A 34 1.557 -11.588 -5.997 1.00 0.00 C ATOM 474 O ARG A 34 1.661 -12.076 -4.881 1.00 0.00 O ATOM 475 CB ARG A 34 2.025 -9.194 -5.515 1.00 0.00 C ATOM 476 CG ARG A 34 1.676 -7.724 -5.802 1.00 0.00 C ATOM 477 CD ARG A 34 2.887 -6.780 -5.620 1.00 0.00 C ATOM 478 NE ARG A 34 3.728 -6.835 -6.830 1.00 0.00 N ATOM 479 CZ ARG A 34 3.758 -5.848 -7.760 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.020 -4.753 -7.613 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.528 -5.981 -8.831 1.00 0.00 N ATOM 0 H ARG A 34 -0.424 -10.127 -4.695 1.00 0.00 H new ATOM 0 HA ARG A 34 1.052 -9.925 -7.291 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.988 -9.373 -4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.047 -9.394 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.301 -7.636 -6.822 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.871 -7.409 -5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.545 -5.760 -5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.466 -7.076 -4.746 1.00 0.00 H new ATOM 0 HE ARG A 34 4.316 -7.656 -6.975 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.422 -4.647 -6.794 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.052 -4.018 -8.320 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.093 -6.822 -8.952 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.555 -5.243 -9.534 1.00 0.00 H new ATOM 495 N THR A 35 1.891 -12.205 -7.140 1.00 0.00 N ATOM 496 CA THR A 35 2.412 -13.559 -7.182 1.00 0.00 C ATOM 497 C THR A 35 3.888 -13.530 -7.626 1.00 0.00 C ATOM 498 O THR A 35 4.444 -14.536 -8.047 1.00 0.00 O ATOM 499 CB THR A 35 1.542 -14.315 -8.196 1.00 0.00 C ATOM 500 OG1 THR A 35 1.350 -13.440 -9.299 1.00 0.00 O ATOM 501 CG2 THR A 35 0.182 -14.690 -7.583 1.00 0.00 C ATOM 0 H THR A 35 1.803 -11.769 -8.058 1.00 0.00 H new ATOM 0 HA THR A 35 2.378 -14.046 -6.207 1.00 0.00 H new ATOM 0 HB THR A 35 2.028 -15.243 -8.499 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.798 -13.884 -9.976 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.415 -15.225 -8.322 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.338 -15.327 -6.713 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.342 -13.784 -7.279 1.00 0.00 H new ATOM 509 N ASP A 36 4.486 -12.325 -7.489 1.00 0.00 N ATOM 510 CA ASP A 36 5.875 -12.097 -7.883 1.00 0.00 C ATOM 511 C ASP A 36 6.811 -12.007 -6.659 1.00 0.00 C ATOM 512 O ASP A 36 8.013 -11.811 -6.797 1.00 0.00 O ATOM 513 CB ASP A 36 5.952 -10.820 -8.743 1.00 0.00 C ATOM 514 CG ASP A 36 5.479 -9.533 -8.041 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.213 -9.541 -6.841 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.379 -8.507 -8.705 1.00 0.00 O ATOM 0 H ASP A 36 4.020 -11.502 -7.107 1.00 0.00 H new ATOM 0 HA ASP A 36 6.217 -12.948 -8.471 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.983 -10.681 -9.068 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.352 -10.968 -9.641 1.00 0.00 H new ATOM 521 N GLY A 37 6.207 -12.198 -5.464 1.00 0.00 N ATOM 522 CA GLY A 37 6.983 -12.221 -4.228 1.00 0.00 C ATOM 523 C GLY A 37 6.915 -10.922 -3.428 1.00 0.00 C ATOM 524 O GLY A 37 7.236 -10.904 -2.246 1.00 0.00 O ATOM 0 H GLY A 37 5.204 -12.335 -5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.627 -13.040 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.025 -12.433 -4.469 1.00 0.00 H new ATOM 528 N TYR A 38 6.528 -9.832 -4.113 1.00 0.00 N ATOM 529 CA TYR A 38 6.557 -8.536 -3.437 1.00 0.00 C ATOM 530 C TYR A 38 5.229 -8.265 -2.725 1.00 0.00 C ATOM 531 O TYR A 38 4.156 -8.674 -3.145 1.00 0.00 O ATOM 532 CB TYR A 38 6.978 -7.441 -4.437 1.00 0.00 C ATOM 533 CG TYR A 38 8.143 -7.942 -5.253 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.302 -8.411 -4.651 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.064 -8.023 -6.632 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.305 -8.995 -5.391 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.064 -8.608 -7.374 1.00 0.00 C ATOM 538 CZ TYR A 38 10.193 -9.113 -6.761 1.00 0.00 C ATOM 539 OH TYR A 38 11.182 -9.735 -7.491 1.00 0.00 O ATOM 0 H TYR A 38 6.209 -9.822 -5.082 1.00 0.00 H new ATOM 0 HA TYR A 38 7.308 -8.537 -2.647 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.143 -7.186 -5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.255 -6.531 -3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.419 -8.316 -3.582 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.199 -7.618 -7.137 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.189 -9.365 -4.894 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.965 -8.673 -8.447 1.00 0.00 H new ATOM 0 HH TYR A 38 10.940 -9.730 -8.441 1.00 0.00 H new ATOM 549 N ARG A 39 5.403 -7.551 -1.603 1.00 0.00 N ATOM 550 CA ARG A 39 4.251 -7.144 -0.777 1.00 0.00 C ATOM 551 C ARG A 39 4.152 -5.633 -0.991 1.00 0.00 C ATOM 552 O ARG A 39 5.175 -4.967 -1.099 1.00 0.00 O ATOM 553 CB ARG A 39 4.552 -7.558 0.683 1.00 0.00 C ATOM 554 CG ARG A 39 4.420 -9.077 0.863 1.00 0.00 C ATOM 555 CD ARG A 39 4.874 -9.599 2.246 1.00 0.00 C ATOM 556 NE ARG A 39 4.397 -8.801 3.374 1.00 0.00 N ATOM 557 CZ ARG A 39 3.102 -8.654 3.737 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.104 -9.190 3.038 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.825 -7.941 4.823 1.00 0.00 N ATOM 0 H ARG A 39 6.310 -7.247 -1.250 1.00 0.00 H new ATOM 0 HA ARG A 39 3.299 -7.609 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.560 -7.242 0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.866 -7.047 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.379 -9.360 0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.006 -9.574 0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.525 -10.624 2.367 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.963 -9.628 2.271 1.00 0.00 H new ATOM 0 HE ARG A 39 5.098 -8.315 3.933 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.304 -9.733 2.198 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.140 -9.058 3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.581 -7.519 5.362 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.857 -7.816 5.117 1.00 0.00 H new ATOM 573 N TRP A 40 2.901 -5.145 -1.120 1.00 0.00 N ATOM 574 CA TRP A 40 2.649 -3.745 -1.426 1.00 0.00 C ATOM 575 C TRP A 40 1.793 -3.108 -0.322 1.00 0.00 C ATOM 576 O TRP A 40 1.156 -3.794 0.469 1.00 0.00 O ATOM 577 CB TRP A 40 1.956 -3.649 -2.803 1.00 0.00 C ATOM 578 CG TRP A 40 0.597 -4.333 -2.822 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.373 -5.698 -3.032 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.711 -3.734 -2.664 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.954 -5.948 -3.019 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.658 -4.776 -2.796 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.147 -2.456 -2.428 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.992 -4.520 -2.691 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.516 -2.182 -2.317 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.440 -3.222 -2.449 1.00 0.00 C ATOM 0 H TRP A 40 2.058 -5.710 -1.015 1.00 0.00 H new ATOM 0 HA TRP A 40 3.590 -3.197 -1.469 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.835 -2.600 -3.072 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.597 -4.100 -3.561 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.144 -6.439 -3.182 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.377 -6.866 -3.154 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.430 -1.655 -2.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.705 -5.325 -2.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.855 -1.174 -2.131 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.498 -3.021 -2.364 1.00 0.00 H new ATOM 597 N CYS A 41 1.804 -1.762 -0.326 1.00 0.00 N ATOM 598 CA CYS A 41 0.988 -0.971 0.575 1.00 0.00 C ATOM 599 C CYS A 41 0.185 -0.026 -0.317 1.00 0.00 C ATOM 600 O CYS A 41 0.663 0.393 -1.366 1.00 0.00 O ATOM 601 CB CYS A 41 1.877 -0.169 1.527 1.00 0.00 C ATOM 602 SG CYS A 41 2.815 1.137 0.678 1.00 0.00 S ATOM 0 H CYS A 41 2.382 -1.206 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 41 0.339 -1.598 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.258 0.280 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.572 -0.845 2.025 1.00 0.00 H new ATOM 607 N GLY A 42 -1.046 0.282 0.113 1.00 0.00 N ATOM 608 CA GLY A 42 -1.827 1.209 -0.689 1.00 0.00 C ATOM 609 C GLY A 42 -1.457 2.642 -0.305 1.00 0.00 C ATOM 610 O GLY A 42 -0.877 2.907 0.744 1.00 0.00 O ATOM 0 H GLY A 42 -1.494 -0.074 0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.635 1.043 -1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.892 1.040 -0.528 1.00 0.00 H new ATOM 614 N THR A 43 -1.858 3.535 -1.217 1.00 0.00 N ATOM 615 CA THR A 43 -1.719 4.962 -1.004 1.00 0.00 C ATOM 616 C THR A 43 -3.141 5.501 -1.136 1.00 0.00 C ATOM 617 O THR A 43 -3.923 4.965 -1.908 1.00 0.00 O ATOM 618 CB THR A 43 -0.702 5.568 -1.987 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.511 4.756 -3.127 1.00 0.00 O ATOM 620 CG2 THR A 43 0.667 5.698 -1.312 1.00 0.00 C ATOM 0 H THR A 43 -2.282 3.283 -2.110 1.00 0.00 H new ATOM 0 HA THR A 43 -1.309 5.227 -0.029 1.00 0.00 H new ATOM 0 HB THR A 43 -1.105 6.536 -2.285 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.380 4.449 -3.459 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.380 6.128 -2.015 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.582 6.346 -0.440 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.014 4.713 -1.000 1.00 0.00 H new ATOM 628 N THR A 44 -3.389 6.530 -0.300 1.00 0.00 N ATOM 629 CA THR A 44 -4.680 7.179 -0.083 1.00 0.00 C ATOM 630 C THR A 44 -5.440 6.351 0.965 1.00 0.00 C ATOM 631 O THR A 44 -5.018 5.269 1.360 1.00 0.00 O ATOM 632 CB THR A 44 -5.535 7.445 -1.344 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.293 6.286 -1.632 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.689 7.966 -2.521 1.00 0.00 C ATOM 0 H THR A 44 -2.650 6.946 0.267 1.00 0.00 H new ATOM 0 HA THR A 44 -4.476 8.190 0.269 1.00 0.00 H new ATOM 0 HB THR A 44 -6.238 8.256 -1.155 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.739 6.394 -2.498 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.333 8.138 -3.384 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.206 8.901 -2.236 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.929 7.228 -2.777 1.00 0.00 H new ATOM 642 N GLU A 45 -6.572 6.930 1.400 1.00 0.00 N ATOM 643 CA GLU A 45 -7.420 6.245 2.360 1.00 0.00 C ATOM 644 C GLU A 45 -8.103 5.021 1.714 1.00 0.00 C ATOM 645 O GLU A 45 -8.433 4.052 2.389 1.00 0.00 O ATOM 646 CB GLU A 45 -8.403 7.245 3.012 1.00 0.00 C ATOM 647 CG GLU A 45 -9.627 7.676 2.171 1.00 0.00 C ATOM 648 CD GLU A 45 -9.313 8.328 0.812 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.335 9.072 0.693 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.058 8.089 -0.137 1.00 0.00 O ATOM 0 H GLU A 45 -6.906 7.848 1.105 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.811 5.844 3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.768 6.805 3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.845 8.141 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.250 6.799 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.220 8.376 2.760 1.00 0.00 H new ATOM 657 N ASP A 46 -8.308 5.126 0.380 1.00 0.00 N ATOM 658 CA ASP A 46 -8.966 4.058 -0.370 1.00 0.00 C ATOM 659 C ASP A 46 -8.136 3.722 -1.626 1.00 0.00 C ATOM 660 O ASP A 46 -8.053 4.485 -2.579 1.00 0.00 O ATOM 661 CB ASP A 46 -10.435 4.419 -0.672 1.00 0.00 C ATOM 662 CG ASP A 46 -11.207 3.204 -1.211 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.787 2.640 -2.219 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.215 2.829 -0.615 1.00 0.00 O ATOM 0 H ASP A 46 -8.028 5.930 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.010 3.151 0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.916 4.785 0.235 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.471 5.228 -1.401 1.00 0.00 H new ATOM 669 N TYR A 47 -7.517 2.528 -1.567 1.00 0.00 N ATOM 670 CA TYR A 47 -6.693 2.083 -2.690 1.00 0.00 C ATOM 671 C TYR A 47 -7.554 1.785 -3.924 1.00 0.00 C ATOM 672 O TYR A 47 -7.141 2.038 -5.048 1.00 0.00 O ATOM 673 CB TYR A 47 -5.929 0.805 -2.293 1.00 0.00 C ATOM 674 CG TYR A 47 -5.218 0.204 -3.473 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.130 0.837 -4.049 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.658 -0.992 -4.020 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.487 0.266 -5.132 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.000 -1.578 -5.086 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.903 -0.946 -5.650 1.00 0.00 C ATOM 680 OH TYR A 47 -3.219 -1.493 -6.715 1.00 0.00 O ATOM 0 H TYR A 47 -7.571 1.880 -0.781 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.994 2.882 -2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.206 1.039 -1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.625 0.077 -1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.782 1.779 -3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.531 -1.475 -3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.647 0.775 -5.580 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.340 -2.525 -5.478 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.631 -2.346 -6.965 1.00 0.00 H new ATOM 690 N ASP A 48 -8.745 1.204 -3.686 1.00 0.00 N ATOM 691 CA ASP A 48 -9.552 0.850 -4.853 1.00 0.00 C ATOM 692 C ASP A 48 -9.925 2.071 -5.701 1.00 0.00 C ATOM 693 O ASP A 48 -10.010 1.975 -6.920 1.00 0.00 O ATOM 694 CB ASP A 48 -10.838 0.056 -4.542 1.00 0.00 C ATOM 695 CG ASP A 48 -10.506 -1.432 -4.413 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.085 -2.013 -5.417 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.671 -1.994 -3.339 1.00 0.00 O ATOM 0 H ASP A 48 -9.141 0.986 -2.772 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.891 0.190 -5.415 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.287 0.420 -3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.571 0.208 -5.334 1.00 0.00 H new ATOM 702 N ARG A 49 -10.151 3.183 -5.004 1.00 0.00 N ATOM 703 CA ARG A 49 -10.464 4.443 -5.662 1.00 0.00 C ATOM 704 C ARG A 49 -9.361 4.847 -6.683 1.00 0.00 C ATOM 705 O ARG A 49 -9.652 5.177 -7.826 1.00 0.00 O ATOM 706 CB ARG A 49 -10.646 5.473 -4.526 1.00 0.00 C ATOM 707 CG ARG A 49 -10.651 6.964 -4.908 1.00 0.00 C ATOM 708 CD ARG A 49 -10.325 7.885 -3.680 1.00 0.00 C ATOM 709 NE ARG A 49 -9.319 8.855 -4.094 1.00 0.00 N ATOM 710 CZ ARG A 49 -8.545 9.536 -3.225 1.00 0.00 C ATOM 711 NH1 ARG A 49 -8.845 9.584 -1.935 1.00 0.00 N ATOM 712 NH2 ARG A 49 -7.445 10.109 -3.690 1.00 0.00 N ATOM 0 H ARG A 49 -10.123 3.234 -3.986 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.372 4.374 -6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.586 5.253 -4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.849 5.315 -3.799 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.919 7.139 -5.697 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.627 7.231 -5.313 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.226 8.394 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.958 7.289 -2.845 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.194 9.027 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.673 9.101 -1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.248 10.104 -1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.206 10.027 -4.678 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.837 10.632 -3.060 1.00 0.00 H new ATOM 726 N ASP A 50 -8.107 4.858 -6.187 1.00 0.00 N ATOM 727 CA ASP A 50 -6.992 5.413 -6.969 1.00 0.00 C ATOM 728 C ASP A 50 -6.138 4.420 -7.809 1.00 0.00 C ATOM 729 O ASP A 50 -5.624 4.790 -8.856 1.00 0.00 O ATOM 730 CB ASP A 50 -6.070 6.169 -5.995 1.00 0.00 C ATOM 731 CG ASP A 50 -6.826 7.266 -5.237 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.993 8.378 -5.749 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.241 7.005 -4.118 1.00 0.00 O ATOM 0 H ASP A 50 -7.848 4.497 -5.269 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.462 6.046 -7.722 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.638 5.466 -5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.242 6.613 -6.548 1.00 0.00 H new ATOM 738 N LYS A 51 -5.919 3.193 -7.288 1.00 0.00 N ATOM 739 CA LYS A 51 -5.039 2.205 -7.922 1.00 0.00 C ATOM 740 C LYS A 51 -3.569 2.673 -8.073 1.00 0.00 C ATOM 741 O LYS A 51 -2.874 2.330 -9.023 1.00 0.00 O ATOM 742 CB LYS A 51 -5.601 1.622 -9.244 1.00 0.00 C ATOM 743 CG LYS A 51 -6.556 0.408 -9.036 1.00 0.00 C ATOM 744 CD LYS A 51 -7.879 0.658 -8.307 1.00 0.00 C ATOM 745 CE LYS A 51 -8.593 -0.678 -8.026 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.002 -0.540 -7.670 1.00 0.00 N ATOM 0 H LYS A 51 -6.347 2.867 -6.421 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.020 1.381 -7.209 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.136 2.407 -9.779 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.769 1.315 -9.878 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.787 -0.008 -10.016 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.010 -0.358 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.693 1.183 -7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.519 1.301 -8.911 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.513 -1.312 -8.909 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.074 -1.191 -7.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.185 -1.039 -6.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.235 0.467 -7.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.592 -0.950 -8.422 1.00 0.00 H new ATOM 760 N LYS A 52 -3.109 3.398 -7.040 1.00 0.00 N ATOM 761 CA LYS A 52 -1.694 3.747 -6.956 1.00 0.00 C ATOM 762 C LYS A 52 -1.224 3.168 -5.611 1.00 0.00 C ATOM 763 O LYS A 52 -1.958 3.222 -4.627 1.00 0.00 O ATOM 764 CB LYS A 52 -1.474 5.268 -7.075 1.00 0.00 C ATOM 765 CG LYS A 52 -1.976 5.952 -8.378 1.00 0.00 C ATOM 766 CD LYS A 52 -1.513 5.374 -9.731 1.00 0.00 C ATOM 767 CE LYS A 52 0.004 5.230 -9.819 1.00 0.00 C ATOM 768 NZ LYS A 52 0.712 6.500 -9.762 1.00 0.00 N ATOM 0 H LYS A 52 -3.685 3.743 -6.272 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.113 3.333 -7.781 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.965 5.749 -6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.406 5.465 -6.978 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.066 5.935 -8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.673 6.999 -8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.976 4.399 -9.883 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.860 6.021 -10.536 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.349 4.594 -9.003 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.259 4.722 -10.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.737 6.325 -9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.474 7.068 -10.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.431 7.016 -8.904 1.00 0.00 H new ATOM 782 N TYR A 53 -0.020 2.559 -5.639 1.00 0.00 N ATOM 783 CA TYR A 53 0.517 1.849 -4.484 1.00 0.00 C ATOM 784 C TYR A 53 2.039 2.043 -4.365 1.00 0.00 C ATOM 785 O TYR A 53 2.708 2.645 -5.203 1.00 0.00 O ATOM 786 CB TYR A 53 0.190 0.344 -4.631 1.00 0.00 C ATOM 787 CG TYR A 53 0.918 -0.342 -5.763 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.403 -0.349 -7.053 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.116 -1.005 -5.527 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.053 -1.027 -8.078 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.770 -1.682 -6.542 1.00 0.00 C ATOM 792 CZ TYR A 53 2.238 -1.704 -7.820 1.00 0.00 C ATOM 793 OH TYR A 53 2.894 -2.418 -8.808 1.00 0.00 O ATOM 0 H TYR A 53 0.591 2.551 -6.456 1.00 0.00 H new ATOM 0 HA TYR A 53 0.060 2.251 -3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.435 -0.162 -3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.883 0.230 -4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.515 0.180 -7.263 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.544 -0.992 -4.535 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.637 -1.027 -9.075 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.698 -2.195 -6.336 1.00 0.00 H new ATOM 0 HH TYR A 53 3.856 -2.424 -8.623 1.00 0.00 H new ATOM 803 N GLY A 54 2.520 1.430 -3.269 1.00 0.00 N ATOM 804 CA GLY A 54 3.944 1.382 -2.931 1.00 0.00 C ATOM 805 C GLY A 54 4.380 -0.057 -2.592 1.00 0.00 C ATOM 806 O GLY A 54 3.532 -0.931 -2.454 1.00 0.00 O ATOM 0 H GLY A 54 1.924 0.953 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.533 1.757 -3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.143 2.036 -2.082 1.00 0.00 H new ATOM 810 N PHE A 55 5.715 -0.284 -2.458 1.00 0.00 N ATOM 811 CA PHE A 55 6.191 -1.635 -2.119 1.00 0.00 C ATOM 812 C PHE A 55 6.435 -1.598 -0.615 1.00 0.00 C ATOM 813 O PHE A 55 6.593 -0.530 -0.045 1.00 0.00 O ATOM 814 CB PHE A 55 7.489 -2.077 -2.833 1.00 0.00 C ATOM 815 CG PHE A 55 7.287 -2.475 -4.275 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.556 -1.680 -5.146 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.851 -3.646 -4.773 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.414 -2.011 -6.482 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.697 -3.993 -6.108 1.00 0.00 C ATOM 820 CZ PHE A 55 6.983 -3.175 -6.971 1.00 0.00 C ATOM 0 H PHE A 55 6.443 0.420 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 55 5.444 -2.359 -2.444 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.212 -1.263 -2.789 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.922 -2.918 -2.291 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.087 -0.782 -4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.414 -4.291 -4.114 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.860 -1.362 -7.143 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.137 -4.907 -6.478 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.872 -3.443 -8.011 1.00 0.00 H new