USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 317 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 12 CYS SG : rot 153:sc= -1.37! USER MOD Set 1.2: A 15 CYS SG : rot 87:sc= -1.68! USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.896 X(o=-12,f=-12) USER MOD Set 1.4: A 35 CYS SG : rot -144:sc= -7.89! USER MOD Set 2.1: A 24 CYS SG : rot -157:sc= 0.776 USER MOD Set 2.2: A 26 THR OG1 : rot 83:sc= 1.63 USER MOD Set 2.3: A 27 CYS SG : rot 91:sc= 1.41 USER MOD Set 2.4: A 49 GLN : amide:sc= 0.453 K(o=4.6,f=2.3!) USER MOD Set 2.5: A 50 CYS SG : rot 180:sc= 0.373 USER MOD Set 3.1: A 23 CYS SG : rot 180:sc= 0.0773 USER MOD Set 3.2: A 30 SER OG : rot -88:sc= 0.189 USER MOD Single : A 9 MET CE :methyl -161:sc=-0.00155 (180deg=-0.165) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 150:sc= -0.181 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0457 USER MOD Single : A 34 HIS : no HD1:sc= -1.79! C(o=-1.8!,f=-5.4!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.996 6.329 -1.500 1.00 0.00 N ATOM 108 CA MET A 9 -6.818 6.022 -0.709 1.00 0.00 C ATOM 109 C MET A 9 -5.545 6.171 -1.535 1.00 0.00 C ATOM 110 O MET A 9 -4.746 5.236 -1.640 1.00 0.00 O ATOM 111 CB MET A 9 -6.916 4.609 -0.128 1.00 0.00 C ATOM 112 CG MET A 9 -6.452 4.518 1.317 1.00 0.00 C ATOM 113 SD MET A 9 -7.753 3.961 2.439 1.00 0.00 S ATOM 114 CE MET A 9 -8.961 5.272 2.252 1.00 0.00 C ATOM 0 HA MET A 9 -6.771 6.736 0.113 1.00 0.00 H new ATOM 0 HB2 MET A 9 -7.949 4.268 -0.192 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.318 3.931 -0.737 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.607 3.832 1.380 1.00 0.00 H new ATOM 0 HG3 MET A 9 -6.094 5.495 1.641 1.00 0.00 H new ATOM 0 HE1 MET A 9 -9.645 5.260 3.100 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.450 6.234 2.212 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.523 5.120 1.330 1.00 0.00 H new ATOM 124 N GLU A 10 -5.292 7.390 -2.000 1.00 0.00 N ATOM 125 CA GLU A 10 -4.055 7.702 -2.710 1.00 0.00 C ATOM 126 C GLU A 10 -2.945 8.016 -1.712 1.00 0.00 C ATOM 127 O GLU A 10 -2.162 8.952 -1.896 1.00 0.00 O ATOM 128 CB GLU A 10 -4.254 8.884 -3.666 1.00 0.00 C ATOM 129 CG GLU A 10 -5.664 9.007 -4.217 1.00 0.00 C ATOM 130 CD GLU A 10 -5.799 10.143 -5.209 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.439 9.956 -6.389 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.267 11.234 -4.817 1.00 0.00 O ATOM 0 H GLU A 10 -5.929 8.180 -1.898 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.770 6.831 -3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.998 9.806 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.558 8.785 -4.499 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.945 8.071 -4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.361 9.163 -3.393 1.00 0.00 H new ATOM 139 N PHE A 11 -2.910 7.239 -0.642 1.00 0.00 N ATOM 140 CA PHE A 11 -1.936 7.409 0.418 1.00 0.00 C ATOM 141 C PHE A 11 -1.794 6.102 1.188 1.00 0.00 C ATOM 142 O PHE A 11 -2.598 5.183 1.006 1.00 0.00 O ATOM 143 CB PHE A 11 -2.357 8.548 1.361 1.00 0.00 C ATOM 144 CG PHE A 11 -3.626 8.277 2.128 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.860 8.344 1.503 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.582 7.955 3.476 1.00 0.00 C ATOM 147 CE1 PHE A 11 -6.023 8.093 2.203 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.743 7.702 4.183 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.966 7.773 3.545 1.00 0.00 C ATOM 0 H PHE A 11 -3.561 6.469 -0.486 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.973 7.674 -0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.550 8.735 2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.486 9.459 0.777 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.913 8.596 0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.628 7.901 3.980 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.978 8.147 1.701 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.694 7.449 5.232 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.875 7.579 4.094 1.00 0.00 H new ATOM 159 N CYS A 12 -0.743 5.999 1.992 1.00 0.00 N ATOM 160 CA CYS A 12 -0.471 4.782 2.749 1.00 0.00 C ATOM 161 C CYS A 12 -1.567 4.503 3.767 1.00 0.00 C ATOM 162 O CYS A 12 -2.059 5.414 4.428 1.00 0.00 O ATOM 163 CB CYS A 12 0.863 4.900 3.470 1.00 0.00 C ATOM 164 SG CYS A 12 2.296 4.730 2.396 1.00 0.00 S ATOM 0 H CYS A 12 -0.063 6.745 2.137 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.437 3.955 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.909 5.868 3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.912 4.137 4.247 1.00 0.00 H new ATOM 0 HG CYS A 12 3.302 5.372 2.910 1.00 0.00 H new ATOM 170 N ARG A 13 -1.922 3.239 3.915 1.00 0.00 N ATOM 171 CA ARG A 13 -2.944 2.847 4.880 1.00 0.00 C ATOM 172 C ARG A 13 -2.408 2.913 6.312 1.00 0.00 C ATOM 173 O ARG A 13 -3.177 3.067 7.260 1.00 0.00 O ATOM 174 CB ARG A 13 -3.454 1.439 4.576 1.00 0.00 C ATOM 175 CG ARG A 13 -4.853 1.421 3.984 1.00 0.00 C ATOM 176 CD ARG A 13 -5.455 0.026 3.979 1.00 0.00 C ATOM 177 NE ARG A 13 -6.092 -0.275 2.698 1.00 0.00 N ATOM 178 CZ ARG A 13 -7.309 0.147 2.354 1.00 0.00 C ATOM 179 NH1 ARG A 13 -8.102 0.729 3.246 1.00 0.00 N ATOM 180 NH2 ARG A 13 -7.747 -0.037 1.118 1.00 0.00 N ATOM 0 H ARG A 13 -1.522 2.466 3.383 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.772 3.551 4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.767 0.953 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.448 0.852 5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.496 2.091 4.555 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.819 1.804 2.964 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.676 -0.709 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.189 -0.058 4.781 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.574 -0.842 2.027 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.782 0.857 4.206 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.031 1.048 2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.154 -0.501 0.430 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.678 0.285 0.854 1.00 0.00 H new ATOM 194 N VAL A 14 -1.093 2.790 6.464 1.00 0.00 N ATOM 195 CA VAL A 14 -0.466 2.810 7.788 1.00 0.00 C ATOM 196 C VAL A 14 0.224 4.150 8.043 1.00 0.00 C ATOM 197 O VAL A 14 -0.201 4.940 8.884 1.00 0.00 O ATOM 198 CB VAL A 14 0.582 1.684 7.931 1.00 0.00 C ATOM 199 CG1 VAL A 14 0.661 1.210 9.372 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.282 0.522 6.989 1.00 0.00 C ATOM 0 H VAL A 14 -0.439 2.675 5.690 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.261 2.658 8.518 1.00 0.00 H new ATOM 0 HB VAL A 14 1.553 2.091 7.649 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.404 0.417 9.454 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.947 2.043 10.014 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.312 0.829 9.684 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.038 -0.253 7.115 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.701 0.111 7.220 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.294 0.877 5.958 1.00 0.00 H new ATOM 210 N CYS A 15 1.275 4.390 7.278 1.00 0.00 N ATOM 211 CA CYS A 15 2.078 5.607 7.347 1.00 0.00 C ATOM 212 C CYS A 15 1.439 6.819 6.664 1.00 0.00 C ATOM 213 O CYS A 15 1.896 7.944 6.863 1.00 0.00 O ATOM 214 CB CYS A 15 3.450 5.240 6.786 1.00 0.00 C ATOM 215 SG CYS A 15 3.397 3.626 5.932 1.00 0.00 S ATOM 0 H CYS A 15 1.605 3.730 6.573 1.00 0.00 H new ATOM 0 HA CYS A 15 2.161 5.946 8.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.781 6.012 6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.180 5.204 7.595 1.00 0.00 H new ATOM 0 HG CYS A 15 3.034 3.801 4.696 1.00 0.00 H new ATOM 220 N LYS A 16 0.256 6.600 6.087 1.00 0.00 N ATOM 221 CA LYS A 16 -0.616 7.677 5.587 1.00 0.00 C ATOM 222 C LYS A 16 0.129 8.734 4.772 1.00 0.00 C ATOM 223 O LYS A 16 -0.301 9.885 4.696 1.00 0.00 O ATOM 224 CB LYS A 16 -1.350 8.342 6.754 1.00 0.00 C ATOM 225 CG LYS A 16 -2.498 7.511 7.304 1.00 0.00 C ATOM 226 CD LYS A 16 -2.525 7.546 8.820 1.00 0.00 C ATOM 227 CE LYS A 16 -3.193 6.310 9.395 1.00 0.00 C ATOM 228 NZ LYS A 16 -4.316 6.661 10.302 1.00 0.00 N ATOM 0 H LYS A 16 -0.131 5.666 5.950 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.330 7.207 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.638 8.538 7.556 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.736 9.308 6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.443 7.888 6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.400 6.480 6.963 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.507 7.621 9.201 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.057 8.437 9.155 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.564 5.686 8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.457 5.719 9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.747 5.791 10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.958 7.235 11.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.031 7.203 9.776 1.00 0.00 H new ATOM 242 N ASP A 17 1.240 8.350 4.172 1.00 0.00 N ATOM 243 CA ASP A 17 2.036 9.276 3.388 1.00 0.00 C ATOM 244 C ASP A 17 1.645 9.206 1.921 1.00 0.00 C ATOM 245 O ASP A 17 1.048 8.223 1.473 1.00 0.00 O ATOM 246 CB ASP A 17 3.523 8.966 3.542 1.00 0.00 C ATOM 247 CG ASP A 17 3.862 7.563 3.106 1.00 0.00 C ATOM 248 OD1 ASP A 17 3.591 6.616 3.874 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.398 7.394 1.994 1.00 0.00 O ATOM 0 H ASP A 17 1.612 7.401 4.213 1.00 0.00 H new ATOM 0 HA ASP A 17 1.845 10.284 3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.103 9.677 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.814 9.101 4.584 1.00 0.00 H new ATOM 254 N GLY A 18 1.974 10.252 1.184 1.00 0.00 N ATOM 255 CA GLY A 18 1.641 10.307 -0.220 1.00 0.00 C ATOM 256 C GLY A 18 2.858 10.553 -1.082 1.00 0.00 C ATOM 257 O GLY A 18 2.775 11.240 -2.102 1.00 0.00 O ATOM 0 H GLY A 18 2.470 11.070 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.169 9.370 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.911 11.099 -0.389 1.00 0.00 H new ATOM 261 N GLY A 19 3.984 9.983 -0.677 1.00 0.00 N ATOM 262 CA GLY A 19 5.210 10.137 -1.438 1.00 0.00 C ATOM 263 C GLY A 19 5.312 9.121 -2.554 1.00 0.00 C ATOM 264 O GLY A 19 4.466 9.088 -3.448 1.00 0.00 O ATOM 0 H GLY A 19 4.072 9.416 0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.253 11.142 -1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.066 10.032 -0.772 1.00 0.00 H new ATOM 268 N GLU A 20 6.294 8.240 -2.454 1.00 0.00 N ATOM 269 CA GLU A 20 6.445 7.149 -3.409 1.00 0.00 C ATOM 270 C GLU A 20 5.343 6.126 -3.177 1.00 0.00 C ATOM 271 O GLU A 20 5.294 5.489 -2.122 1.00 0.00 O ATOM 272 CB GLU A 20 7.818 6.493 -3.253 1.00 0.00 C ATOM 273 CG GLU A 20 8.831 6.927 -4.298 1.00 0.00 C ATOM 274 CD GLU A 20 8.761 8.407 -4.599 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.161 9.217 -3.734 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.314 8.773 -5.708 1.00 0.00 O ATOM 0 H GLU A 20 7.002 8.257 -1.720 1.00 0.00 H new ATOM 0 HA GLU A 20 6.367 7.542 -4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.210 6.725 -2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.700 5.411 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.834 6.678 -3.951 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.663 6.365 -5.217 1.00 0.00 H new ATOM 283 N LEU A 21 4.364 6.110 -4.068 1.00 0.00 N ATOM 284 CA LEU A 21 3.166 5.318 -3.847 1.00 0.00 C ATOM 285 C LEU A 21 3.128 4.077 -4.728 1.00 0.00 C ATOM 286 O LEU A 21 2.772 4.137 -5.903 1.00 0.00 O ATOM 287 CB LEU A 21 1.921 6.176 -4.088 1.00 0.00 C ATOM 288 CG LEU A 21 1.204 6.690 -2.829 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.988 6.376 -1.561 1.00 0.00 C ATOM 290 CD2 LEU A 21 0.953 8.181 -2.942 1.00 0.00 C ATOM 0 H LEU A 21 4.375 6.632 -4.944 1.00 0.00 H new ATOM 0 HA LEU A 21 3.182 4.979 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.208 7.035 -4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.210 5.594 -4.675 1.00 0.00 H new ATOM 0 HG LEU A 21 0.248 6.171 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.446 6.756 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.111 5.297 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.968 6.850 -1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.445 8.533 -2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.904 8.703 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.330 8.380 -3.814 1.00 0.00 H new ATOM 302 N LEU A 22 3.382 2.940 -4.104 1.00 0.00 N ATOM 303 CA LEU A 22 3.256 1.646 -4.752 1.00 0.00 C ATOM 304 C LEU A 22 1.937 1.008 -4.320 1.00 0.00 C ATOM 305 O LEU A 22 1.658 0.910 -3.127 1.00 0.00 O ATOM 306 CB LEU A 22 4.455 0.764 -4.380 1.00 0.00 C ATOM 307 CG LEU A 22 4.285 -0.737 -4.622 1.00 0.00 C ATOM 308 CD1 LEU A 22 4.602 -1.089 -6.066 1.00 0.00 C ATOM 309 CD2 LEU A 22 5.176 -1.520 -3.674 1.00 0.00 C ATOM 0 H LEU A 22 3.682 2.888 -3.131 1.00 0.00 H new ATOM 0 HA LEU A 22 3.251 1.760 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.322 1.107 -4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.681 0.918 -3.325 1.00 0.00 H new ATOM 0 HG LEU A 22 3.246 -1.005 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.475 -2.161 -6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.927 -0.547 -6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.632 -0.811 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.049 -2.588 -3.853 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.217 -1.245 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.903 -1.290 -2.644 1.00 0.00 H new ATOM 321 N CYS A 23 1.042 0.812 -5.275 1.00 0.00 N ATOM 322 CA CYS A 23 -0.330 0.433 -4.960 1.00 0.00 C ATOM 323 C CYS A 23 -0.653 -0.987 -5.419 1.00 0.00 C ATOM 324 O CYS A 23 -0.150 -1.444 -6.452 1.00 0.00 O ATOM 325 CB CYS A 23 -1.288 1.420 -5.631 1.00 0.00 C ATOM 326 SG CYS A 23 -0.619 3.092 -5.828 1.00 0.00 S ATOM 0 H CYS A 23 1.238 0.908 -6.271 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.448 0.461 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.561 1.033 -6.613 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.205 1.475 -5.044 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.504 3.848 -6.406 1.00 0.00 H new ATOM 332 N CYS A 24 -1.558 -1.651 -4.700 1.00 0.00 N ATOM 333 CA CYS A 24 -2.027 -2.969 -5.088 1.00 0.00 C ATOM 334 C CYS A 24 -2.989 -2.865 -6.271 1.00 0.00 C ATOM 335 O CYS A 24 -3.444 -1.774 -6.619 1.00 0.00 O ATOM 336 CB CYS A 24 -2.727 -3.638 -3.903 1.00 0.00 C ATOM 337 SG CYS A 24 -2.860 -2.574 -2.426 1.00 0.00 S ATOM 0 H CYS A 24 -1.979 -1.291 -3.843 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.171 -3.573 -5.388 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.727 -3.944 -4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.184 -4.545 -3.638 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.006 -3.316 -1.368 1.00 0.00 H new ATOM 342 N ASP A 25 -3.293 -3.997 -6.888 1.00 0.00 N ATOM 343 CA ASP A 25 -4.210 -4.017 -8.024 1.00 0.00 C ATOM 344 C ASP A 25 -5.623 -4.349 -7.568 1.00 0.00 C ATOM 345 O ASP A 25 -6.601 -4.035 -8.247 1.00 0.00 O ATOM 346 CB ASP A 25 -3.757 -5.039 -9.067 1.00 0.00 C ATOM 347 CG ASP A 25 -4.038 -4.577 -10.485 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.925 -3.363 -10.752 1.00 0.00 O ATOM 349 OD2 ASP A 25 -4.356 -5.425 -11.345 1.00 0.00 O ATOM 0 H ASP A 25 -2.922 -4.910 -6.625 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.205 -3.024 -8.474 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.689 -5.223 -8.952 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.265 -5.987 -8.888 1.00 0.00 H new ATOM 354 N THR A 26 -5.720 -5.018 -6.432 1.00 0.00 N ATOM 355 CA THR A 26 -7.003 -5.446 -5.907 1.00 0.00 C ATOM 356 C THR A 26 -7.707 -4.312 -5.176 1.00 0.00 C ATOM 357 O THR A 26 -8.934 -4.215 -5.189 1.00 0.00 O ATOM 358 CB THR A 26 -6.824 -6.626 -4.939 1.00 0.00 C ATOM 359 OG1 THR A 26 -5.714 -6.368 -4.067 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.584 -7.917 -5.709 1.00 0.00 C ATOM 0 H THR A 26 -4.921 -5.277 -5.854 1.00 0.00 H new ATOM 0 HA THR A 26 -7.613 -5.755 -6.756 1.00 0.00 H new ATOM 0 HB THR A 26 -7.734 -6.737 -4.349 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.007 -5.801 -3.323 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.460 -8.742 -5.007 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.437 -8.118 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.683 -7.817 -6.315 1.00 0.00 H new ATOM 368 N CYS A 27 -6.928 -3.499 -4.482 1.00 0.00 N ATOM 369 CA CYS A 27 -7.478 -2.435 -3.666 1.00 0.00 C ATOM 370 C CYS A 27 -6.982 -1.069 -4.138 1.00 0.00 C ATOM 371 O CYS A 27 -5.881 -0.951 -4.672 1.00 0.00 O ATOM 372 CB CYS A 27 -7.086 -2.679 -2.211 1.00 0.00 C ATOM 373 SG CYS A 27 -6.164 -4.232 -1.957 1.00 0.00 S ATOM 0 H CYS A 27 -5.910 -3.558 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.564 -2.435 -3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.479 -1.844 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.987 -2.696 -1.598 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.889 -4.002 -2.062 1.00 0.00 H new ATOM 378 N PRO A 28 -7.804 -0.023 -3.967 1.00 0.00 N ATOM 379 CA PRO A 28 -7.458 1.338 -4.380 1.00 0.00 C ATOM 380 C PRO A 28 -6.596 2.066 -3.343 1.00 0.00 C ATOM 381 O PRO A 28 -6.718 3.276 -3.155 1.00 0.00 O ATOM 382 CB PRO A 28 -8.828 2.007 -4.511 1.00 0.00 C ATOM 383 CG PRO A 28 -9.671 1.325 -3.489 1.00 0.00 C ATOM 384 CD PRO A 28 -9.158 -0.090 -3.385 1.00 0.00 C ATOM 0 HA PRO A 28 -6.863 1.356 -5.293 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.766 3.079 -4.324 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.238 1.881 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.603 1.834 -2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.721 1.336 -3.782 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.131 -0.430 -2.350 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.794 -0.786 -3.932 1.00 0.00 H new ATOM 392 N SER A 29 -5.718 1.323 -2.686 1.00 0.00 N ATOM 393 CA SER A 29 -4.835 1.889 -1.682 1.00 0.00 C ATOM 394 C SER A 29 -3.424 2.032 -2.233 1.00 0.00 C ATOM 395 O SER A 29 -3.090 1.438 -3.256 1.00 0.00 O ATOM 396 CB SER A 29 -4.823 0.996 -0.443 1.00 0.00 C ATOM 397 OG SER A 29 -5.652 -0.138 -0.633 1.00 0.00 O ATOM 0 H SER A 29 -5.599 0.321 -2.833 1.00 0.00 H new ATOM 0 HA SER A 29 -5.202 2.878 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.803 0.675 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.166 1.562 0.423 1.00 0.00 H new ATOM 0 HG SER A 29 -5.299 -0.892 -0.116 1.00 0.00 H new ATOM 403 N SER A 30 -2.602 2.822 -1.553 1.00 0.00 N ATOM 404 CA SER A 30 -1.223 3.024 -1.966 1.00 0.00 C ATOM 405 C SER A 30 -0.286 2.898 -0.769 1.00 0.00 C ATOM 406 O SER A 30 -0.720 3.035 0.376 1.00 0.00 O ATOM 407 CB SER A 30 -1.073 4.395 -2.621 1.00 0.00 C ATOM 408 OG SER A 30 -2.243 4.750 -3.341 1.00 0.00 O ATOM 0 H SER A 30 -2.869 3.333 -0.712 1.00 0.00 H new ATOM 0 HA SER A 30 -0.955 2.256 -2.692 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.871 5.146 -1.857 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.216 4.387 -3.295 1.00 0.00 H new ATOM 0 HG SER A 30 -2.178 4.412 -4.259 1.00 0.00 H new ATOM 414 N TYR A 31 0.955 2.501 -1.023 1.00 0.00 N ATOM 415 CA TYR A 31 1.902 2.228 0.050 1.00 0.00 C ATOM 416 C TYR A 31 3.315 2.703 -0.309 1.00 0.00 C ATOM 417 O TYR A 31 3.586 3.081 -1.446 1.00 0.00 O ATOM 418 CB TYR A 31 1.945 0.718 0.336 1.00 0.00 C ATOM 419 CG TYR A 31 0.715 0.162 1.026 1.00 0.00 C ATOM 420 CD1 TYR A 31 -0.364 -0.306 0.287 1.00 0.00 C ATOM 421 CD2 TYR A 31 0.642 0.081 2.413 1.00 0.00 C ATOM 422 CE1 TYR A 31 -1.483 -0.828 0.907 1.00 0.00 C ATOM 423 CE2 TYR A 31 -0.472 -0.442 3.039 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.531 -0.896 2.283 1.00 0.00 C ATOM 425 OH TYR A 31 -2.642 -1.412 2.910 1.00 0.00 O ATOM 0 H TYR A 31 1.328 2.361 -1.962 1.00 0.00 H new ATOM 0 HA TYR A 31 1.565 2.773 0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.085 0.189 -0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.817 0.505 0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.328 -0.261 -0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.470 0.433 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.316 -1.181 0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.513 -0.495 4.117 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.511 -1.388 3.881 1.00 0.00 H new ATOM 435 N HIS A 32 4.234 2.418 0.607 1.00 0.00 N ATOM 436 CA HIS A 32 5.669 2.498 0.362 1.00 0.00 C ATOM 437 C HIS A 32 6.065 1.192 -0.322 1.00 0.00 C ATOM 438 O HIS A 32 5.213 0.501 -0.880 1.00 0.00 O ATOM 439 CB HIS A 32 6.444 2.572 1.702 1.00 0.00 C ATOM 440 CG HIS A 32 6.636 3.923 2.326 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.722 4.445 3.210 1.00 0.00 N ATOM 442 CD2 HIS A 32 7.725 4.730 2.295 1.00 0.00 C ATOM 443 CE1 HIS A 32 6.268 5.538 3.707 1.00 0.00 C ATOM 444 NE2 HIS A 32 7.488 5.753 3.180 1.00 0.00 N ATOM 0 H HIS A 32 3.999 2.121 1.554 1.00 0.00 H new ATOM 0 HA HIS A 32 5.899 3.380 -0.236 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.926 1.940 2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.429 2.133 1.544 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.609 4.594 1.690 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.798 6.177 4.440 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.116 6.527 3.396 1.00 0.00 H new ATOM 452 N ILE A 33 7.255 0.713 -0.001 1.00 0.00 N ATOM 453 CA ILE A 33 7.628 -0.648 -0.323 1.00 0.00 C ATOM 454 C ILE A 33 7.894 -1.425 0.967 1.00 0.00 C ATOM 455 O ILE A 33 8.521 -2.483 0.947 1.00 0.00 O ATOM 456 CB ILE A 33 8.876 -0.700 -1.233 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.050 0.040 -0.587 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.557 -0.099 -2.593 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.405 -0.489 -1.010 1.00 0.00 C ATOM 0 H ILE A 33 7.977 1.248 0.482 1.00 0.00 H new ATOM 0 HA ILE A 33 6.801 -1.103 -0.868 1.00 0.00 H new ATOM 0 HB ILE A 33 9.162 -1.743 -1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.986 1.098 -0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.963 -0.033 0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.443 -0.141 -3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.750 -0.664 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.248 0.939 -2.469 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.190 0.082 -0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.489 -1.539 -0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.513 -0.391 -2.090 1.00 0.00 H new ATOM 470 N HIS A 34 7.495 -0.843 2.109 1.00 0.00 N ATOM 471 CA HIS A 34 7.817 -1.438 3.410 1.00 0.00 C ATOM 472 C HIS A 34 6.868 -0.997 4.537 1.00 0.00 C ATOM 473 O HIS A 34 7.243 -1.055 5.710 1.00 0.00 O ATOM 474 CB HIS A 34 9.266 -1.095 3.804 1.00 0.00 C ATOM 475 CG HIS A 34 9.607 0.367 3.711 1.00 0.00 C ATOM 476 ND1 HIS A 34 10.114 0.906 2.554 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.510 1.344 4.647 1.00 0.00 C ATOM 478 CE1 HIS A 34 10.314 2.187 2.806 1.00 0.00 C ATOM 479 NE2 HIS A 34 9.964 2.500 4.061 1.00 0.00 N ATOM 0 H HIS A 34 6.959 0.023 2.156 1.00 0.00 H new ATOM 0 HA HIS A 34 7.695 -2.515 3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.441 -1.432 4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.946 -1.656 3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.146 1.234 5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 34 10.710 2.893 2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.023 3.420 4.497 1.00 0.00 H new ATOM 487 N CYS A 35 5.647 -0.584 4.206 1.00 0.00 N ATOM 488 CA CYS A 35 4.688 -0.189 5.236 1.00 0.00 C ATOM 489 C CYS A 35 4.181 -1.398 6.005 1.00 0.00 C ATOM 490 O CYS A 35 4.015 -1.353 7.225 1.00 0.00 O ATOM 491 CB CYS A 35 3.504 0.528 4.603 1.00 0.00 C ATOM 492 SG CYS A 35 3.926 1.426 3.088 1.00 0.00 S ATOM 0 H CYS A 35 5.301 -0.514 3.249 1.00 0.00 H new ATOM 0 HA CYS A 35 5.200 0.480 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.726 -0.202 4.378 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.085 1.228 5.326 1.00 0.00 H new ATOM 0 HG CYS A 35 3.238 2.528 3.031 1.00 0.00 H new ATOM 497 N LEU A 36 3.870 -2.446 5.263 1.00 0.00 N ATOM 498 CA LEU A 36 3.307 -3.656 5.836 1.00 0.00 C ATOM 499 C LEU A 36 4.405 -4.550 6.397 1.00 0.00 C ATOM 500 O LEU A 36 5.594 -4.307 6.168 1.00 0.00 O ATOM 501 CB LEU A 36 2.487 -4.423 4.791 1.00 0.00 C ATOM 502 CG LEU A 36 2.724 -4.024 3.329 1.00 0.00 C ATOM 503 CD1 LEU A 36 3.326 -5.181 2.551 1.00 0.00 C ATOM 504 CD2 LEU A 36 1.422 -3.576 2.685 1.00 0.00 C ATOM 0 H LEU A 36 4.000 -2.483 4.252 1.00 0.00 H new ATOM 0 HA LEU A 36 2.645 -3.363 6.651 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.703 -5.486 4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.429 -4.289 5.017 1.00 0.00 H new ATOM 0 HG LEU A 36 3.427 -3.192 3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.487 -4.879 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.279 -5.464 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.645 -6.032 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.607 -3.296 1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.700 -4.392 2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.024 -2.718 3.227 1.00 0.00 H new ATOM 516 N ARG A 37 3.994 -5.570 7.142 1.00 0.00 N ATOM 517 CA ARG A 37 4.918 -6.514 7.764 1.00 0.00 C ATOM 518 C ARG A 37 5.915 -7.105 6.751 1.00 0.00 C ATOM 519 O ARG A 37 7.124 -7.036 6.977 1.00 0.00 O ATOM 520 CB ARG A 37 4.139 -7.627 8.477 1.00 0.00 C ATOM 521 CG ARG A 37 5.016 -8.570 9.279 1.00 0.00 C ATOM 522 CD ARG A 37 5.676 -7.862 10.452 1.00 0.00 C ATOM 523 NE ARG A 37 6.720 -8.686 11.063 1.00 0.00 N ATOM 524 CZ ARG A 37 8.003 -8.326 11.159 1.00 0.00 C ATOM 525 NH1 ARG A 37 8.403 -7.135 10.731 1.00 0.00 N ATOM 526 NH2 ARG A 37 8.889 -9.153 11.693 1.00 0.00 N ATOM 0 H ARG A 37 3.011 -5.767 7.332 1.00 0.00 H new ATOM 0 HA ARG A 37 5.504 -5.964 8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.404 -7.174 9.143 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.585 -8.203 7.735 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.415 -9.402 9.647 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.783 -8.993 8.631 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.107 -6.920 10.113 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.922 -7.616 11.200 1.00 0.00 H new ATOM 0 HE ARG A 37 6.450 -9.595 11.440 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.729 -6.486 10.325 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.385 -6.869 10.808 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.593 -10.068 12.033 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.868 -8.875 11.765 1.00 0.00 H new ATOM 540 N PRO A 38 5.448 -7.683 5.617 1.00 0.00 N ATOM 541 CA PRO A 38 6.341 -8.233 4.591 1.00 0.00 C ATOM 542 C PRO A 38 7.010 -7.126 3.773 1.00 0.00 C ATOM 543 O PRO A 38 6.667 -6.897 2.611 1.00 0.00 O ATOM 544 CB PRO A 38 5.414 -9.076 3.701 1.00 0.00 C ATOM 545 CG PRO A 38 4.093 -9.104 4.398 1.00 0.00 C ATOM 546 CD PRO A 38 4.041 -7.866 5.239 1.00 0.00 C ATOM 0 HA PRO A 38 7.156 -8.811 5.027 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.322 -8.638 2.707 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.808 -10.084 3.570 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.274 -9.122 3.679 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.996 -9.998 5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.656 -7.012 4.682 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.399 -7.994 6.111 1.00 0.00 H new ATOM 554 N ALA A 39 7.899 -6.389 4.424 1.00 0.00 N ATOM 555 CA ALA A 39 8.568 -5.253 3.809 1.00 0.00 C ATOM 556 C ALA A 39 9.534 -5.697 2.717 1.00 0.00 C ATOM 557 O ALA A 39 10.236 -6.702 2.861 1.00 0.00 O ATOM 558 CB ALA A 39 9.305 -4.449 4.867 1.00 0.00 C ATOM 0 H ALA A 39 8.176 -6.562 5.390 1.00 0.00 H new ATOM 0 HA ALA A 39 7.807 -4.626 3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.803 -3.600 4.398 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.594 -4.087 5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.047 -5.082 5.353 1.00 0.00 H new ATOM 564 N LEU A 40 9.578 -4.929 1.640 1.00 0.00 N ATOM 565 CA LEU A 40 10.467 -5.215 0.528 1.00 0.00 C ATOM 566 C LEU A 40 11.739 -4.389 0.645 1.00 0.00 C ATOM 567 O LEU A 40 11.736 -3.306 1.235 1.00 0.00 O ATOM 568 CB LEU A 40 9.778 -4.910 -0.807 1.00 0.00 C ATOM 569 CG LEU A 40 8.685 -5.896 -1.231 1.00 0.00 C ATOM 570 CD1 LEU A 40 8.988 -7.298 -0.720 1.00 0.00 C ATOM 571 CD2 LEU A 40 7.325 -5.427 -0.737 1.00 0.00 C ATOM 0 H LEU A 40 9.003 -4.096 1.513 1.00 0.00 H new ATOM 0 HA LEU A 40 10.721 -6.274 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.340 -3.913 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.537 -4.880 -1.588 1.00 0.00 H new ATOM 0 HG LEU A 40 8.664 -5.932 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.197 -7.979 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.941 -7.636 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 40 9.043 -7.284 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.560 -6.139 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.337 -5.358 0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.102 -4.448 -1.160 1.00 0.00 H new ATOM 583 N TYR A 41 12.808 -4.877 0.041 1.00 0.00 N ATOM 584 CA TYR A 41 14.073 -4.159 0.033 1.00 0.00 C ATOM 585 C TYR A 41 14.370 -3.663 -1.374 1.00 0.00 C ATOM 586 O TYR A 41 15.487 -3.250 -1.688 1.00 0.00 O ATOM 587 CB TYR A 41 15.202 -5.055 0.543 1.00 0.00 C ATOM 588 CG TYR A 41 15.010 -5.485 1.983 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.349 -4.639 3.032 1.00 0.00 C ATOM 590 CD2 TYR A 41 14.465 -6.726 2.292 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.157 -5.020 4.345 1.00 0.00 C ATOM 592 CE2 TYR A 41 14.265 -7.110 3.603 1.00 0.00 C ATOM 593 CZ TYR A 41 14.611 -6.254 4.626 1.00 0.00 C ATOM 594 OH TYR A 41 14.406 -6.628 5.935 1.00 0.00 O ATOM 0 H TYR A 41 12.826 -5.770 -0.452 1.00 0.00 H new ATOM 0 HA TYR A 41 14.000 -3.300 0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.270 -5.940 -0.089 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.150 -4.524 0.451 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.769 -3.668 2.817 1.00 0.00 H new ATOM 0 HD2 TYR A 41 14.194 -7.401 1.494 1.00 0.00 H new ATOM 0 HE1 TYR A 41 15.434 -4.354 5.149 1.00 0.00 H new ATOM 0 HE2 TYR A 41 13.839 -8.077 3.826 1.00 0.00 H new ATOM 0 HH TYR A 41 14.013 -7.526 5.961 1.00 0.00 H new ATOM 604 N GLU A 42 13.335 -3.676 -2.198 1.00 0.00 N ATOM 605 CA GLU A 42 13.409 -3.192 -3.563 1.00 0.00 C ATOM 606 C GLU A 42 12.029 -2.721 -4.002 1.00 0.00 C ATOM 607 O GLU A 42 11.032 -3.031 -3.350 1.00 0.00 O ATOM 608 CB GLU A 42 13.911 -4.293 -4.501 1.00 0.00 C ATOM 609 CG GLU A 42 15.250 -3.984 -5.150 1.00 0.00 C ATOM 610 CD GLU A 42 15.414 -2.517 -5.495 1.00 0.00 C ATOM 611 OE1 GLU A 42 14.529 -1.958 -6.178 1.00 0.00 O ATOM 612 OE2 GLU A 42 16.425 -1.914 -5.077 1.00 0.00 O ATOM 0 H GLU A 42 12.414 -4.026 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 42 14.113 -2.361 -3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.996 -5.224 -3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.169 -4.458 -5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 42 16.052 -4.286 -4.477 1.00 0.00 H new ATOM 0 HG3 GLU A 42 15.354 -4.579 -6.057 1.00 0.00 H new ATOM 619 N VAL A 43 11.971 -1.982 -5.095 1.00 0.00 N ATOM 620 CA VAL A 43 10.701 -1.489 -5.609 1.00 0.00 C ATOM 621 C VAL A 43 10.163 -2.421 -6.691 1.00 0.00 C ATOM 622 O VAL A 43 10.750 -2.533 -7.768 1.00 0.00 O ATOM 623 CB VAL A 43 10.833 -0.063 -6.182 1.00 0.00 C ATOM 624 CG1 VAL A 43 9.469 0.485 -6.575 1.00 0.00 C ATOM 625 CG2 VAL A 43 11.511 0.860 -5.180 1.00 0.00 C ATOM 0 H VAL A 43 12.786 -1.709 -5.645 1.00 0.00 H new ATOM 0 HA VAL A 43 10.004 -1.460 -4.771 1.00 0.00 H new ATOM 0 HB VAL A 43 11.455 -0.112 -7.076 1.00 0.00 H new ATOM 0 HG11 VAL A 43 9.583 1.492 -6.977 1.00 0.00 H new ATOM 0 HG12 VAL A 43 9.022 -0.159 -7.332 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.823 0.516 -5.698 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.594 1.860 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.919 0.902 -4.266 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.506 0.480 -4.951 1.00 0.00 H new ATOM 635 N PRO A 44 9.070 -3.144 -6.395 1.00 0.00 N ATOM 636 CA PRO A 44 8.469 -4.100 -7.328 1.00 0.00 C ATOM 637 C PRO A 44 7.769 -3.398 -8.485 1.00 0.00 C ATOM 638 O PRO A 44 6.613 -2.985 -8.368 1.00 0.00 O ATOM 639 CB PRO A 44 7.447 -4.863 -6.470 1.00 0.00 C ATOM 640 CG PRO A 44 7.747 -4.485 -5.058 1.00 0.00 C ATOM 641 CD PRO A 44 8.349 -3.113 -5.117 1.00 0.00 C ATOM 0 HA PRO A 44 9.218 -4.747 -7.785 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.427 -4.590 -6.740 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.539 -5.939 -6.616 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.841 -4.488 -4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.437 -5.195 -4.602 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.587 -2.333 -5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.018 -2.926 -4.277 1.00 0.00 H new ATOM 649 N ASP A 45 8.490 -3.227 -9.584 1.00 0.00 N ATOM 650 CA ASP A 45 7.955 -2.543 -10.754 1.00 0.00 C ATOM 651 C ASP A 45 7.292 -3.534 -11.699 1.00 0.00 C ATOM 652 O ASP A 45 7.969 -4.294 -12.398 1.00 0.00 O ATOM 653 CB ASP A 45 9.068 -1.788 -11.485 1.00 0.00 C ATOM 654 CG ASP A 45 8.547 -0.621 -12.300 1.00 0.00 C ATOM 655 OD1 ASP A 45 7.701 -0.837 -13.192 1.00 0.00 O ATOM 656 OD2 ASP A 45 8.988 0.521 -12.055 1.00 0.00 O ATOM 0 H ASP A 45 9.450 -3.554 -9.690 1.00 0.00 H new ATOM 0 HA ASP A 45 7.205 -1.828 -10.417 1.00 0.00 H new ATOM 0 HB2 ASP A 45 9.792 -1.423 -10.757 1.00 0.00 H new ATOM 0 HB3 ASP A 45 9.597 -2.477 -12.143 1.00 0.00 H new ATOM 661 N GLY A 46 5.968 -3.540 -11.702 1.00 0.00 N ATOM 662 CA GLY A 46 5.234 -4.440 -12.564 1.00 0.00 C ATOM 663 C GLY A 46 3.929 -4.893 -11.949 1.00 0.00 C ATOM 664 O GLY A 46 2.858 -4.409 -12.321 1.00 0.00 O ATOM 0 H GLY A 46 5.388 -2.935 -11.121 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.032 -3.945 -13.514 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.851 -5.312 -12.784 1.00 0.00 H new ATOM 668 N GLU A 47 4.013 -5.830 -11.018 1.00 0.00 N ATOM 669 CA GLU A 47 2.827 -6.375 -10.371 1.00 0.00 C ATOM 670 C GLU A 47 3.061 -6.554 -8.877 1.00 0.00 C ATOM 671 O GLU A 47 3.832 -7.419 -8.455 1.00 0.00 O ATOM 672 CB GLU A 47 2.452 -7.715 -11.005 1.00 0.00 C ATOM 673 CG GLU A 47 1.599 -7.584 -12.254 1.00 0.00 C ATOM 674 CD GLU A 47 0.271 -8.294 -12.124 1.00 0.00 C ATOM 675 OE1 GLU A 47 0.250 -9.436 -11.614 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.759 -7.719 -12.531 1.00 0.00 O ATOM 0 H GLU A 47 4.892 -6.231 -10.692 1.00 0.00 H new ATOM 0 HA GLU A 47 2.006 -5.671 -10.510 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.365 -8.256 -11.255 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.915 -8.316 -10.271 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.424 -6.528 -12.462 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.143 -7.991 -13.106 1.00 0.00 H new ATOM 683 N TRP A 48 2.377 -5.754 -8.077 1.00 0.00 N ATOM 684 CA TRP A 48 2.495 -5.843 -6.634 1.00 0.00 C ATOM 685 C TRP A 48 1.128 -6.039 -5.990 1.00 0.00 C ATOM 686 O TRP A 48 0.125 -5.477 -6.443 1.00 0.00 O ATOM 687 CB TRP A 48 3.166 -4.586 -6.073 1.00 0.00 C ATOM 688 CG TRP A 48 3.423 -4.655 -4.596 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.426 -5.337 -3.968 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.663 -4.017 -3.564 1.00 0.00 C ATOM 691 NE1 TRP A 48 4.336 -5.159 -2.609 1.00 0.00 N ATOM 692 CE2 TRP A 48 3.263 -4.354 -2.337 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.537 -3.191 -3.558 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.772 -3.897 -1.118 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.049 -2.738 -2.348 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.668 -3.090 -1.141 1.00 0.00 C ATOM 0 H TRP A 48 1.733 -5.034 -8.405 1.00 0.00 H new ATOM 0 HA TRP A 48 3.115 -6.708 -6.398 1.00 0.00 H new ATOM 0 HB2 TRP A 48 4.111 -4.426 -6.591 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.536 -3.722 -6.285 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.179 -5.929 -4.467 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.966 -5.561 -1.915 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.056 -2.911 -4.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.246 -4.170 -0.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.176 -2.102 -2.332 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.265 -2.717 -0.211 1.00 0.00 H new ATOM 707 N GLN A 49 1.100 -6.829 -4.931 1.00 0.00 N ATOM 708 CA GLN A 49 -0.120 -7.089 -4.194 1.00 0.00 C ATOM 709 C GLN A 49 0.174 -7.102 -2.696 1.00 0.00 C ATOM 710 O GLN A 49 1.139 -7.728 -2.251 1.00 0.00 O ATOM 711 CB GLN A 49 -0.727 -8.428 -4.639 1.00 0.00 C ATOM 712 CG GLN A 49 -1.619 -9.088 -3.597 1.00 0.00 C ATOM 713 CD GLN A 49 -3.056 -8.621 -3.677 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.776 -8.960 -4.612 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.487 -7.848 -2.694 1.00 0.00 N ATOM 0 H GLN A 49 1.921 -7.306 -4.560 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.841 -6.298 -4.400 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.307 -8.267 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.081 -9.113 -4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.585 -10.170 -3.728 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.227 -8.875 -2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.857 -7.589 -1.935 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.450 -7.511 -2.695 1.00 0.00 H new ATOM 724 N CYS A 50 -0.656 -6.407 -1.930 1.00 0.00 N ATOM 725 CA CYS A 50 -0.514 -6.353 -0.485 1.00 0.00 C ATOM 726 C CYS A 50 -0.884 -7.707 0.131 1.00 0.00 C ATOM 727 O CYS A 50 -1.532 -8.529 -0.523 1.00 0.00 O ATOM 728 CB CYS A 50 -1.443 -5.264 0.058 1.00 0.00 C ATOM 729 SG CYS A 50 -3.203 -5.600 -0.265 1.00 0.00 S ATOM 0 H CYS A 50 -1.442 -5.868 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 50 0.520 -6.124 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.289 -5.166 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.173 -4.308 -0.391 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.926 -4.637 0.225 1.00 0.00 H new ATOM 734 N PRO A 51 -0.583 -7.923 1.426 1.00 0.00 N ATOM 735 CA PRO A 51 -1.035 -9.123 2.135 1.00 0.00 C ATOM 736 C PRO A 51 -2.557 -9.193 2.132 1.00 0.00 C ATOM 737 O PRO A 51 -3.153 -10.168 1.677 1.00 0.00 O ATOM 738 CB PRO A 51 -0.508 -8.936 3.567 1.00 0.00 C ATOM 739 CG PRO A 51 0.509 -7.847 3.481 1.00 0.00 C ATOM 740 CD PRO A 51 0.112 -6.986 2.318 1.00 0.00 C ATOM 0 HA PRO A 51 -0.677 -10.045 1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.314 -8.667 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.065 -9.857 3.945 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.535 -7.266 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.508 -8.259 3.336 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.538 -6.167 2.627 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.980 -6.538 1.834 1.00 0.00 H new ATOM 748 N ARG A 52 -3.155 -8.064 2.491 1.00 0.00 N ATOM 749 CA ARG A 52 -4.592 -7.857 2.436 1.00 0.00 C ATOM 750 C ARG A 52 -4.888 -6.451 2.930 1.00 0.00 C ATOM 751 O ARG A 52 -5.832 -6.235 3.692 1.00 0.00 O ATOM 752 CB ARG A 52 -5.338 -8.879 3.292 1.00 0.00 C ATOM 753 CG ARG A 52 -6.595 -9.407 2.636 1.00 0.00 C ATOM 754 CD ARG A 52 -6.795 -10.874 2.946 1.00 0.00 C ATOM 755 NE ARG A 52 -7.838 -11.077 3.953 1.00 0.00 N ATOM 756 CZ ARG A 52 -7.609 -11.520 5.187 1.00 0.00 C ATOM 757 NH1 ARG A 52 -6.383 -11.881 5.551 1.00 0.00 N ATOM 758 NH2 ARG A 52 -8.613 -11.617 6.052 1.00 0.00 N ATOM 0 H ARG A 52 -2.642 -7.252 2.835 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.932 -7.984 1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -4.673 -9.714 3.511 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.599 -8.421 4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -7.457 -8.838 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.533 -9.265 1.557 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.062 -11.406 2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.858 -11.302 3.301 1.00 0.00 H new ATOM 0 HE ARG A 52 -8.801 -10.866 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.614 -11.819 4.884 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.211 -12.220 6.498 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -9.557 -11.352 5.770 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -8.440 -11.956 6.998 1.00 0.00 H new