USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 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 9 MET CE :methyl -141:sc= -0.201 (180deg=-1.5) USER MOD Set 1.2: A 29 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 CYS SG : rot 80:sc= 1.23 USER MOD Set 2.2: A 26 THR OG1 : rot 93:sc= 1.33 USER MOD Set 2.3: A 27 CYS SG : rot 72:sc= 1.39 USER MOD Set 2.4: A 49 GLN : amide:sc= 1.29 K(o=7.1,f=4.7) USER MOD Set 2.5: A 50 CYS SG : rot -110:sc= 1.84 USER MOD Set 3.1: A 23 CYS SG : rot 180:sc= 0.565 USER MOD Set 3.2: A 30 SER OG : rot -86:sc= 0.63 USER MOD Set 4.1: A 12 CYS SG : rot 132:sc= -4.13! USER MOD Set 4.2: A 15 CYS SG : rot 94:sc= -0.431 USER MOD Set 4.3: A 32 HIS : no HE2:sc= -0.922 X(o=-14,f=-14) USER MOD Set 4.4: A 35 CYS SG : rot -154:sc= -8.04! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.345 X(o=-0.35,f=-0.00087) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.944 4.944 -0.440 1.00 0.00 N ATOM 108 CA MET A 9 -7.054 6.047 -0.141 1.00 0.00 C ATOM 109 C MET A 9 -5.913 6.110 -1.137 1.00 0.00 C ATOM 110 O MET A 9 -5.316 5.091 -1.489 1.00 0.00 O ATOM 111 CB MET A 9 -6.505 5.930 1.287 1.00 0.00 C ATOM 112 CG MET A 9 -5.789 4.619 1.572 1.00 0.00 C ATOM 113 SD MET A 9 -6.495 3.727 2.971 1.00 0.00 S ATOM 114 CE MET A 9 -7.103 2.250 2.158 1.00 0.00 C ATOM 0 HA MET A 9 -7.629 6.970 -0.219 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.816 6.755 1.468 1.00 0.00 H new ATOM 0 HB3 MET A 9 -7.329 6.042 1.992 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.832 3.987 0.685 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.736 4.821 1.769 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.062 1.965 2.591 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.230 2.447 1.093 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.387 1.439 2.294 1.00 0.00 H new ATOM 124 N GLU A 10 -5.602 7.321 -1.561 1.00 0.00 N ATOM 125 CA GLU A 10 -4.510 7.566 -2.486 1.00 0.00 C ATOM 126 C GLU A 10 -3.218 7.821 -1.715 1.00 0.00 C ATOM 127 O GLU A 10 -2.323 8.527 -2.181 1.00 0.00 O ATOM 128 CB GLU A 10 -4.836 8.766 -3.385 1.00 0.00 C ATOM 129 CG GLU A 10 -5.186 10.031 -2.614 1.00 0.00 C ATOM 130 CD GLU A 10 -6.662 10.140 -2.295 1.00 0.00 C ATOM 131 OE1 GLU A 10 -7.116 9.511 -1.313 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.380 10.852 -3.022 1.00 0.00 O ATOM 0 H GLU A 10 -6.100 8.164 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.377 6.685 -3.114 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.981 8.969 -4.029 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.671 8.505 -4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.617 10.053 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.880 10.901 -3.196 1.00 0.00 H new ATOM 139 N PHE A 11 -3.142 7.249 -0.523 1.00 0.00 N ATOM 140 CA PHE A 11 -1.982 7.408 0.335 1.00 0.00 C ATOM 141 C PHE A 11 -1.799 6.174 1.210 1.00 0.00 C ATOM 142 O PHE A 11 -2.597 5.238 1.147 1.00 0.00 O ATOM 143 CB PHE A 11 -2.118 8.671 1.197 1.00 0.00 C ATOM 144 CG PHE A 11 -3.241 8.632 2.195 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.531 8.975 1.825 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.001 8.263 3.508 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.559 8.947 2.744 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.026 8.233 4.433 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.307 8.575 4.051 1.00 0.00 C ATOM 0 H PHE A 11 -3.879 6.665 -0.127 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.098 7.519 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.181 8.833 1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.263 9.529 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.734 9.268 0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.000 7.995 3.812 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.561 9.216 2.442 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.825 7.942 5.454 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.111 8.552 4.772 1.00 0.00 H new ATOM 159 N CYS A 12 -0.704 6.146 1.957 1.00 0.00 N ATOM 160 CA CYS A 12 -0.364 4.992 2.778 1.00 0.00 C ATOM 161 C CYS A 12 -1.310 4.831 3.955 1.00 0.00 C ATOM 162 O CYS A 12 -1.541 5.772 4.711 1.00 0.00 O ATOM 163 CB CYS A 12 1.069 5.106 3.278 1.00 0.00 C ATOM 164 SG CYS A 12 2.263 4.351 2.169 1.00 0.00 S ATOM 0 H CYS A 12 -0.033 6.913 2.011 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.463 4.107 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.319 6.159 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.144 4.636 4.258 1.00 0.00 H new ATOM 0 HG CYS A 12 3.246 5.176 1.963 1.00 0.00 H new ATOM 170 N ARG A 13 -1.809 3.609 4.123 1.00 0.00 N ATOM 171 CA ARG A 13 -2.708 3.272 5.224 1.00 0.00 C ATOM 172 C ARG A 13 -2.075 3.600 6.575 1.00 0.00 C ATOM 173 O ARG A 13 -2.754 4.032 7.503 1.00 0.00 O ATOM 174 CB ARG A 13 -3.046 1.780 5.179 1.00 0.00 C ATOM 175 CG ARG A 13 -4.240 1.442 4.307 1.00 0.00 C ATOM 176 CD ARG A 13 -4.987 0.225 4.833 1.00 0.00 C ATOM 177 NE ARG A 13 -6.162 0.602 5.613 1.00 0.00 N ATOM 178 CZ ARG A 13 -7.353 0.017 5.498 1.00 0.00 C ATOM 179 NH1 ARG A 13 -7.525 -1.015 4.680 1.00 0.00 N ATOM 180 NH2 ARG A 13 -8.370 0.450 6.223 1.00 0.00 N ATOM 0 H ARG A 13 -1.603 2.827 3.502 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.615 3.866 5.110 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.177 1.232 4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.240 1.432 6.193 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.916 2.296 4.267 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.905 1.252 3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.293 -0.403 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.317 -0.373 5.451 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.065 1.361 6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.740 -1.367 4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.442 -1.455 4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.241 1.230 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.284 0.004 6.138 1.00 0.00 H new ATOM 194 N VAL A 14 -0.796 3.280 6.705 1.00 0.00 N ATOM 195 CA VAL A 14 -0.091 3.409 7.976 1.00 0.00 C ATOM 196 C VAL A 14 0.718 4.704 8.046 1.00 0.00 C ATOM 197 O VAL A 14 0.632 5.467 9.009 1.00 0.00 O ATOM 198 CB VAL A 14 0.872 2.218 8.181 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.043 1.917 9.660 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.389 0.981 7.426 1.00 0.00 C ATOM 0 H VAL A 14 -0.220 2.926 5.941 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.848 3.422 8.760 1.00 0.00 H new ATOM 0 HB VAL A 14 1.844 2.497 7.773 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.725 1.075 9.784 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.452 2.792 10.165 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.075 1.667 10.095 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.087 0.160 7.589 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.599 0.696 7.789 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.334 1.204 6.360 1.00 0.00 H new ATOM 210 N CYS A 15 1.577 4.866 7.063 1.00 0.00 N ATOM 211 CA CYS A 15 2.555 5.937 6.995 1.00 0.00 C ATOM 212 C CYS A 15 2.080 7.170 6.238 1.00 0.00 C ATOM 213 O CYS A 15 2.891 8.029 5.897 1.00 0.00 O ATOM 214 CB CYS A 15 3.796 5.300 6.398 1.00 0.00 C ATOM 215 SG CYS A 15 3.368 3.687 5.665 1.00 0.00 S ATOM 0 H CYS A 15 1.617 4.237 6.261 1.00 0.00 H new ATOM 0 HA CYS A 15 2.752 6.346 7.986 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.222 5.954 5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.556 5.170 7.168 1.00 0.00 H new ATOM 0 HG CYS A 15 3.114 3.839 4.399 1.00 0.00 H new ATOM 220 N LYS A 16 0.753 7.326 6.187 1.00 0.00 N ATOM 221 CA LYS A 16 0.088 8.541 5.687 1.00 0.00 C ATOM 222 C LYS A 16 0.888 9.255 4.598 1.00 0.00 C ATOM 223 O LYS A 16 1.405 10.351 4.811 1.00 0.00 O ATOM 224 CB LYS A 16 -0.184 9.504 6.846 1.00 0.00 C ATOM 225 CG LYS A 16 -0.925 8.864 8.010 1.00 0.00 C ATOM 226 CD LYS A 16 -2.355 9.368 8.106 1.00 0.00 C ATOM 227 CE LYS A 16 -2.852 9.362 9.542 1.00 0.00 C ATOM 228 NZ LYS A 16 -3.943 8.377 9.750 1.00 0.00 N ATOM 0 H LYS A 16 0.100 6.605 6.495 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.851 8.222 5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.764 9.903 7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.766 10.349 6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.928 7.781 7.889 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.399 9.080 8.940 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.413 10.379 7.704 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.004 8.743 7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.023 9.131 10.211 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.208 10.358 9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.252 8.406 10.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.745 8.611 9.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.597 7.423 9.523 1.00 0.00 H new ATOM 242 N ASP A 17 1.041 8.596 3.463 1.00 0.00 N ATOM 243 CA ASP A 17 1.841 9.148 2.366 1.00 0.00 C ATOM 244 C ASP A 17 1.067 10.223 1.608 1.00 0.00 C ATOM 245 O ASP A 17 -0.003 10.650 2.044 1.00 0.00 O ATOM 246 CB ASP A 17 2.238 8.043 1.392 1.00 0.00 C ATOM 247 CG ASP A 17 3.699 7.672 1.484 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.561 8.566 1.370 1.00 0.00 O ATOM 249 OD2 ASP A 17 3.985 6.476 1.662 1.00 0.00 O ATOM 0 H ASP A 17 0.628 7.684 3.270 1.00 0.00 H new ATOM 0 HA ASP A 17 2.735 9.595 2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.631 7.159 1.587 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.014 8.365 0.375 1.00 0.00 H new ATOM 254 N GLY A 18 1.601 10.655 0.471 1.00 0.00 N ATOM 255 CA GLY A 18 0.920 11.663 -0.319 1.00 0.00 C ATOM 256 C GLY A 18 1.489 11.814 -1.719 1.00 0.00 C ATOM 257 O GLY A 18 0.747 12.071 -2.668 1.00 0.00 O ATOM 0 H GLY A 18 2.487 10.328 0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.137 11.407 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.982 12.622 0.196 1.00 0.00 H new ATOM 261 N GLY A 19 2.804 11.669 -1.850 1.00 0.00 N ATOM 262 CA GLY A 19 3.444 11.827 -3.143 1.00 0.00 C ATOM 263 C GLY A 19 3.631 10.511 -3.874 1.00 0.00 C ATOM 264 O GLY A 19 2.710 10.025 -4.534 1.00 0.00 O ATOM 0 H GLY A 19 3.438 11.445 -1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.845 12.497 -3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.415 12.302 -3.006 1.00 0.00 H new ATOM 268 N GLU A 20 4.828 9.940 -3.768 1.00 0.00 N ATOM 269 CA GLU A 20 5.134 8.662 -4.405 1.00 0.00 C ATOM 270 C GLU A 20 4.368 7.541 -3.716 1.00 0.00 C ATOM 271 O GLU A 20 4.395 7.429 -2.489 1.00 0.00 O ATOM 272 CB GLU A 20 6.639 8.370 -4.350 1.00 0.00 C ATOM 273 CG GLU A 20 7.510 9.507 -4.859 1.00 0.00 C ATOM 274 CD GLU A 20 7.659 9.504 -6.365 1.00 0.00 C ATOM 275 OE1 GLU A 20 8.239 8.546 -6.912 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.195 10.467 -7.016 1.00 0.00 O ATOM 0 H GLU A 20 5.605 10.344 -3.245 1.00 0.00 H new ATOM 0 HA GLU A 20 4.831 8.720 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.918 8.146 -3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.847 7.476 -4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.080 10.457 -4.543 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.496 9.436 -4.401 1.00 0.00 H new ATOM 283 N LEU A 21 3.627 6.765 -4.493 1.00 0.00 N ATOM 284 CA LEU A 21 2.788 5.717 -3.930 1.00 0.00 C ATOM 285 C LEU A 21 2.797 4.461 -4.800 1.00 0.00 C ATOM 286 O LEU A 21 2.735 4.538 -6.030 1.00 0.00 O ATOM 287 CB LEU A 21 1.348 6.224 -3.771 1.00 0.00 C ATOM 288 CG LEU A 21 0.926 6.637 -2.351 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.734 5.897 -1.295 1.00 0.00 C ATOM 290 CD2 LEU A 21 1.061 8.138 -2.165 1.00 0.00 C ATOM 0 H LEU A 21 3.589 6.840 -5.510 1.00 0.00 H new ATOM 0 HA LEU A 21 3.196 5.456 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.211 7.080 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.670 5.444 -4.116 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.122 6.363 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.411 6.212 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.578 4.824 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.792 6.125 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.757 8.408 -1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.099 8.432 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.424 8.653 -2.885 1.00 0.00 H new ATOM 302 N LEU A 22 2.816 3.309 -4.146 1.00 0.00 N ATOM 303 CA LEU A 22 2.744 2.023 -4.825 1.00 0.00 C ATOM 304 C LEU A 22 1.488 1.287 -4.367 1.00 0.00 C ATOM 305 O LEU A 22 1.288 1.078 -3.173 1.00 0.00 O ATOM 306 CB LEU A 22 4.001 1.200 -4.521 1.00 0.00 C ATOM 307 CG LEU A 22 3.901 -0.306 -4.791 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.924 -0.591 -6.283 1.00 0.00 C ATOM 309 CD2 LEU A 22 5.038 -1.040 -4.095 1.00 0.00 C ATOM 0 H LEU A 22 2.882 3.239 -3.131 1.00 0.00 H new ATOM 0 HA LEU A 22 2.692 2.175 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.825 1.601 -5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.261 1.344 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 22 2.952 -0.664 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.852 -1.666 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.081 -0.092 -6.762 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.856 -0.220 -6.710 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.957 -2.109 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.993 -0.672 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.980 -0.865 -3.021 1.00 0.00 H new ATOM 321 N CYS A 23 0.575 1.059 -5.297 1.00 0.00 N ATOM 322 CA CYS A 23 -0.738 0.521 -4.964 1.00 0.00 C ATOM 323 C CYS A 23 -0.926 -0.882 -5.530 1.00 0.00 C ATOM 324 O CYS A 23 -0.171 -1.311 -6.405 1.00 0.00 O ATOM 325 CB CYS A 23 -1.821 1.454 -5.508 1.00 0.00 C ATOM 326 SG CYS A 23 -1.260 3.155 -5.775 1.00 0.00 S ATOM 0 H CYS A 23 0.717 1.238 -6.291 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.817 0.454 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.192 1.052 -6.451 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.661 1.464 -4.813 1.00 0.00 H new ATOM 0 HG CYS A 23 -2.243 3.869 -6.238 1.00 0.00 H new ATOM 332 N CYS A 24 -1.926 -1.600 -5.023 1.00 0.00 N ATOM 333 CA CYS A 24 -2.199 -2.954 -5.479 1.00 0.00 C ATOM 334 C CYS A 24 -2.844 -2.950 -6.864 1.00 0.00 C ATOM 335 O CYS A 24 -3.087 -1.893 -7.450 1.00 0.00 O ATOM 336 CB CYS A 24 -3.121 -3.659 -4.483 1.00 0.00 C ATOM 337 SG CYS A 24 -3.746 -2.584 -3.147 1.00 0.00 S ATOM 0 H CYS A 24 -2.558 -1.264 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.251 -3.489 -5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.970 -4.077 -5.024 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.583 -4.496 -4.038 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.745 -1.879 -3.589 1.00 0.00 H new ATOM 342 N ASP A 25 -3.213 -4.132 -7.335 1.00 0.00 N ATOM 343 CA ASP A 25 -3.931 -4.266 -8.597 1.00 0.00 C ATOM 344 C ASP A 25 -5.328 -4.803 -8.331 1.00 0.00 C ATOM 345 O ASP A 25 -5.953 -5.427 -9.192 1.00 0.00 O ATOM 346 CB ASP A 25 -3.179 -5.199 -9.550 1.00 0.00 C ATOM 347 CG ASP A 25 -3.326 -4.784 -11.002 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.340 -3.568 -11.280 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.431 -5.669 -11.876 1.00 0.00 O ATOM 0 H ASP A 25 -3.027 -5.016 -6.861 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.004 -3.286 -9.068 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.122 -5.211 -9.284 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.550 -6.216 -9.426 1.00 0.00 H new ATOM 354 N THR A 26 -5.763 -4.651 -7.090 1.00 0.00 N ATOM 355 CA THR A 26 -7.028 -5.205 -6.646 1.00 0.00 C ATOM 356 C THR A 26 -7.847 -4.164 -5.891 1.00 0.00 C ATOM 357 O THR A 26 -9.015 -3.921 -6.202 1.00 0.00 O ATOM 358 CB THR A 26 -6.785 -6.417 -5.728 1.00 0.00 C ATOM 359 OG1 THR A 26 -5.635 -6.170 -4.902 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.560 -7.683 -6.539 1.00 0.00 C ATOM 0 H THR A 26 -5.252 -4.143 -6.368 1.00 0.00 H new ATOM 0 HA THR A 26 -7.583 -5.518 -7.531 1.00 0.00 H new ATOM 0 HB THR A 26 -7.669 -6.558 -5.107 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.922 -5.776 -4.052 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.391 -8.522 -5.864 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.438 -7.882 -7.153 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.689 -7.553 -7.182 1.00 0.00 H new ATOM 368 N CYS A 27 -7.246 -3.596 -4.857 1.00 0.00 N ATOM 369 CA CYS A 27 -7.927 -2.651 -3.994 1.00 0.00 C ATOM 370 C CYS A 27 -7.354 -1.243 -4.171 1.00 0.00 C ATOM 371 O CYS A 27 -6.276 -1.073 -4.744 1.00 0.00 O ATOM 372 CB CYS A 27 -7.776 -3.125 -2.552 1.00 0.00 C ATOM 373 SG CYS A 27 -6.769 -4.638 -2.394 1.00 0.00 S ATOM 0 H CYS A 27 -6.277 -3.778 -4.596 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.984 -2.603 -4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.321 -2.330 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.765 -3.309 -2.131 1.00 0.00 H new ATOM 0 HG CYS A 27 -5.521 -4.355 -2.624 1.00 0.00 H new ATOM 378 N PRO A 28 -8.085 -0.209 -3.727 1.00 0.00 N ATOM 379 CA PRO A 28 -7.668 1.174 -3.884 1.00 0.00 C ATOM 380 C PRO A 28 -6.873 1.697 -2.687 1.00 0.00 C ATOM 381 O PRO A 28 -7.218 2.724 -2.093 1.00 0.00 O ATOM 382 CB PRO A 28 -8.997 1.921 -4.024 1.00 0.00 C ATOM 383 CG PRO A 28 -10.048 1.031 -3.425 1.00 0.00 C ATOM 384 CD PRO A 28 -9.403 -0.293 -3.090 1.00 0.00 C ATOM 0 HA PRO A 28 -6.995 1.303 -4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.960 2.880 -3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.216 2.131 -5.071 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.468 1.488 -2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.871 0.888 -4.126 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.319 -0.436 -2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.983 -1.130 -3.478 1.00 0.00 H new ATOM 392 N SER A 29 -5.776 1.023 -2.374 1.00 0.00 N ATOM 393 CA SER A 29 -4.896 1.458 -1.301 1.00 0.00 C ATOM 394 C SER A 29 -3.478 1.635 -1.824 1.00 0.00 C ATOM 395 O SER A 29 -3.083 0.990 -2.791 1.00 0.00 O ATOM 396 CB SER A 29 -4.909 0.448 -0.156 1.00 0.00 C ATOM 397 OG SER A 29 -6.147 -0.238 -0.093 1.00 0.00 O ATOM 0 H SER A 29 -5.474 0.172 -2.849 1.00 0.00 H new ATOM 0 HA SER A 29 -5.257 2.415 -0.925 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.099 -0.269 -0.291 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.726 0.962 0.788 1.00 0.00 H new ATOM 0 HG SER A 29 -6.128 -0.880 0.647 1.00 0.00 H new ATOM 403 N SER A 30 -2.742 2.564 -1.236 1.00 0.00 N ATOM 404 CA SER A 30 -1.395 2.862 -1.690 1.00 0.00 C ATOM 405 C SER A 30 -0.395 2.740 -0.542 1.00 0.00 C ATOM 406 O SER A 30 -0.735 2.999 0.614 1.00 0.00 O ATOM 407 CB SER A 30 -1.357 4.270 -2.285 1.00 0.00 C ATOM 408 OG SER A 30 -2.527 4.531 -3.046 1.00 0.00 O ATOM 0 H SER A 30 -3.055 3.124 -0.443 1.00 0.00 H new ATOM 0 HA SER A 30 -1.114 2.140 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.268 5.005 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.476 4.378 -2.917 1.00 0.00 H new ATOM 0 HG SER A 30 -2.404 4.199 -3.960 1.00 0.00 H new ATOM 414 N TYR A 31 0.807 2.266 -0.849 1.00 0.00 N ATOM 415 CA TYR A 31 1.824 2.049 0.167 1.00 0.00 C ATOM 416 C TYR A 31 3.202 2.518 -0.319 1.00 0.00 C ATOM 417 O TYR A 31 3.367 2.909 -1.474 1.00 0.00 O ATOM 418 CB TYR A 31 1.895 0.562 0.555 1.00 0.00 C ATOM 419 CG TYR A 31 0.621 -0.002 1.153 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.380 0.048 2.525 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.332 -0.606 0.344 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.776 -0.483 3.063 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.487 -1.139 0.874 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.707 -1.076 2.231 1.00 0.00 C ATOM 425 OH TYR A 31 -2.861 -1.615 2.758 1.00 0.00 O ATOM 0 H TYR A 31 1.099 2.025 -1.796 1.00 0.00 H new ATOM 0 HA TYR A 31 1.544 2.636 1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.151 -0.018 -0.331 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.706 0.426 1.270 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.108 0.509 3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.165 -0.659 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.951 -0.435 4.128 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.216 -1.604 0.227 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.406 -1.991 2.035 1.00 0.00 H new ATOM 435 N HIS A 32 4.205 2.301 0.530 1.00 0.00 N ATOM 436 CA HIS A 32 5.608 2.464 0.169 1.00 0.00 C ATOM 437 C HIS A 32 6.036 1.165 -0.510 1.00 0.00 C ATOM 438 O HIS A 32 5.328 0.637 -1.361 1.00 0.00 O ATOM 439 CB HIS A 32 6.495 2.650 1.427 1.00 0.00 C ATOM 440 CG HIS A 32 6.557 4.018 2.052 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.619 4.443 2.962 1.00 0.00 N ATOM 442 CD2 HIS A 32 7.544 4.943 1.988 1.00 0.00 C ATOM 443 CE1 HIS A 32 6.049 5.594 3.436 1.00 0.00 C ATOM 444 NE2 HIS A 32 7.220 5.942 2.875 1.00 0.00 N ATOM 0 H HIS A 32 4.063 2.005 1.496 1.00 0.00 H new ATOM 0 HA HIS A 32 5.722 3.340 -0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.147 1.951 2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.511 2.356 1.165 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.758 3.961 3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.421 4.903 1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.529 6.181 4.178 1.00 0.00 H new ATOM 452 N ILE A 33 7.068 0.543 0.043 1.00 0.00 N ATOM 453 CA ILE A 33 7.441 -0.810 -0.329 1.00 0.00 C ATOM 454 C ILE A 33 7.672 -1.668 0.923 1.00 0.00 C ATOM 455 O ILE A 33 8.177 -2.783 0.830 1.00 0.00 O ATOM 456 CB ILE A 33 8.718 -0.828 -1.198 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.898 -0.213 -0.437 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.477 -0.078 -2.499 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.221 -0.352 -1.155 1.00 0.00 C ATOM 0 H ILE A 33 7.665 0.960 0.757 1.00 0.00 H new ATOM 0 HA ILE A 33 6.617 -1.223 -0.911 1.00 0.00 H new ATOM 0 HB ILE A 33 8.964 -1.864 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.697 0.844 -0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.974 -0.686 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.384 -0.097 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.665 -0.554 -3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.209 0.956 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.009 0.106 -0.557 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.445 -1.408 -1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.164 0.146 -2.123 1.00 0.00 H new ATOM 470 N HIS A 34 7.347 -1.127 2.104 1.00 0.00 N ATOM 471 CA HIS A 34 7.651 -1.817 3.359 1.00 0.00 C ATOM 472 C HIS A 34 6.692 -1.429 4.489 1.00 0.00 C ATOM 473 O HIS A 34 7.025 -1.565 5.668 1.00 0.00 O ATOM 474 CB HIS A 34 9.104 -1.526 3.785 1.00 0.00 C ATOM 475 CG HIS A 34 9.422 -0.069 3.945 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.594 0.501 5.184 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.588 0.882 2.995 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.859 1.777 4.961 1.00 0.00 C ATOM 479 NE2 HIS A 34 9.866 2.053 3.650 1.00 0.00 N ATOM 0 H HIS A 34 6.880 -0.227 2.215 1.00 0.00 H new ATOM 0 HA HIS A 34 7.524 -2.884 3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.302 -2.035 4.729 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.780 -1.954 3.044 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.515 0.744 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 34 10.046 2.504 5.737 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.044 2.961 3.221 1.00 0.00 H new ATOM 487 N CYS A 35 5.507 -0.950 4.134 1.00 0.00 N ATOM 488 CA CYS A 35 4.523 -0.534 5.128 1.00 0.00 C ATOM 489 C CYS A 35 3.850 -1.744 5.774 1.00 0.00 C ATOM 490 O CYS A 35 3.265 -1.655 6.855 1.00 0.00 O ATOM 491 CB CYS A 35 3.482 0.335 4.445 1.00 0.00 C ATOM 492 SG CYS A 35 4.160 1.228 3.017 1.00 0.00 S ATOM 0 H CYS A 35 5.203 -0.839 3.167 1.00 0.00 H new ATOM 0 HA CYS A 35 5.025 0.027 5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.649 -0.288 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.083 1.052 5.163 1.00 0.00 H new ATOM 0 HG CYS A 35 3.473 2.313 2.818 1.00 0.00 H new ATOM 497 N LEU A 36 3.921 -2.866 5.081 1.00 0.00 N ATOM 498 CA LEU A 36 3.312 -4.099 5.546 1.00 0.00 C ATOM 499 C LEU A 36 4.366 -5.002 6.172 1.00 0.00 C ATOM 500 O LEU A 36 5.562 -4.722 6.073 1.00 0.00 O ATOM 501 CB LEU A 36 2.632 -4.817 4.378 1.00 0.00 C ATOM 502 CG LEU A 36 3.013 -4.302 2.987 1.00 0.00 C ATOM 503 CD1 LEU A 36 3.188 -5.462 2.018 1.00 0.00 C ATOM 504 CD2 LEU A 36 1.960 -3.332 2.473 1.00 0.00 C ATOM 0 H LEU A 36 4.400 -2.948 4.184 1.00 0.00 H new ATOM 0 HA LEU A 36 2.563 -3.860 6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.874 -5.878 4.434 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.552 -4.729 4.497 1.00 0.00 H new ATOM 0 HG LEU A 36 3.962 -3.772 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.459 -5.077 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.977 -6.122 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.254 -6.019 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.246 -2.975 1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.997 -3.839 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.881 -2.485 3.155 1.00 0.00 H new ATOM 516 N ARG A 37 3.929 -6.101 6.781 1.00 0.00 N ATOM 517 CA ARG A 37 4.852 -7.058 7.381 1.00 0.00 C ATOM 518 C ARG A 37 5.791 -7.666 6.330 1.00 0.00 C ATOM 519 O ARG A 37 7.009 -7.609 6.503 1.00 0.00 O ATOM 520 CB ARG A 37 4.098 -8.156 8.131 1.00 0.00 C ATOM 521 CG ARG A 37 4.821 -8.635 9.376 1.00 0.00 C ATOM 522 CD ARG A 37 3.937 -8.534 10.608 1.00 0.00 C ATOM 523 NE ARG A 37 4.297 -9.526 11.614 1.00 0.00 N ATOM 524 CZ ARG A 37 3.808 -10.765 11.649 1.00 0.00 C ATOM 525 NH1 ARG A 37 2.874 -11.138 10.781 1.00 0.00 N ATOM 526 NH2 ARG A 37 4.237 -11.623 12.564 1.00 0.00 N ATOM 0 H ARG A 37 2.944 -6.350 6.872 1.00 0.00 H new ATOM 0 HA ARG A 37 5.463 -6.513 8.101 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.112 -7.784 8.412 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.941 -9.002 7.462 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.138 -9.669 9.239 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.723 -8.042 9.525 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.022 -7.535 11.036 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.895 -8.670 10.320 1.00 0.00 H new ATOM 0 HE ARG A 37 4.965 -9.255 12.336 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.530 -10.475 10.086 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.501 -12.087 10.810 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.942 -11.335 13.242 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.862 -12.571 12.590 1.00 0.00 H new ATOM 540 N PRO A 38 5.264 -8.203 5.196 1.00 0.00 N ATOM 541 CA PRO A 38 6.106 -8.708 4.105 1.00 0.00 C ATOM 542 C PRO A 38 6.770 -7.555 3.353 1.00 0.00 C ATOM 543 O PRO A 38 6.345 -7.175 2.260 1.00 0.00 O ATOM 544 CB PRO A 38 5.125 -9.463 3.190 1.00 0.00 C ATOM 545 CG PRO A 38 3.829 -9.513 3.934 1.00 0.00 C ATOM 546 CD PRO A 38 3.838 -8.336 4.862 1.00 0.00 C ATOM 0 HA PRO A 38 6.917 -9.343 4.463 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.008 -8.951 2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.489 -10.467 2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.983 -9.462 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.734 -10.446 4.489 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.448 -7.438 4.382 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.229 -8.514 5.748 1.00 0.00 H new ATOM 554 N ALA A 39 7.692 -6.896 4.037 1.00 0.00 N ATOM 555 CA ALA A 39 8.299 -5.672 3.547 1.00 0.00 C ATOM 556 C ALA A 39 9.403 -5.948 2.540 1.00 0.00 C ATOM 557 O ALA A 39 10.127 -6.940 2.648 1.00 0.00 O ATOM 558 CB ALA A 39 8.847 -4.869 4.717 1.00 0.00 C ATOM 0 H ALA A 39 8.040 -7.196 4.948 1.00 0.00 H new ATOM 0 HA ALA A 39 7.527 -5.098 3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.302 -3.951 4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.035 -4.621 5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.597 -5.459 5.244 1.00 0.00 H new ATOM 564 N LEU A 40 9.567 -5.028 1.606 1.00 0.00 N ATOM 565 CA LEU A 40 10.633 -5.104 0.624 1.00 0.00 C ATOM 566 C LEU A 40 11.561 -3.912 0.788 1.00 0.00 C ATOM 567 O LEU A 40 11.120 -2.825 1.160 1.00 0.00 O ATOM 568 CB LEU A 40 10.060 -5.103 -0.800 1.00 0.00 C ATOM 569 CG LEU A 40 9.183 -6.301 -1.166 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.710 -5.957 -1.007 1.00 0.00 C ATOM 571 CD2 LEU A 40 9.472 -6.752 -2.590 1.00 0.00 C ATOM 0 H LEU A 40 8.967 -4.209 1.507 1.00 0.00 H new ATOM 0 HA LEU A 40 11.183 -6.031 0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.474 -4.194 -0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.890 -5.055 -1.505 1.00 0.00 H new ATOM 0 HG LEU A 40 9.418 -7.120 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.103 -6.823 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.511 -5.678 0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.458 -5.123 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.840 -7.605 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.263 -5.935 -3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 40 10.520 -7.040 -2.675 1.00 0.00 H new ATOM 583 N TYR A 41 12.819 -4.091 0.436 1.00 0.00 N ATOM 584 CA TYR A 41 13.760 -2.982 0.427 1.00 0.00 C ATOM 585 C TYR A 41 14.065 -2.603 -1.010 1.00 0.00 C ATOM 586 O TYR A 41 14.682 -1.574 -1.291 1.00 0.00 O ATOM 587 CB TYR A 41 15.046 -3.344 1.177 1.00 0.00 C ATOM 588 CG TYR A 41 15.013 -2.984 2.650 1.00 0.00 C ATOM 589 CD1 TYR A 41 13.807 -2.828 3.324 1.00 0.00 C ATOM 590 CD2 TYR A 41 16.190 -2.804 3.364 1.00 0.00 C ATOM 591 CE1 TYR A 41 13.777 -2.498 4.667 1.00 0.00 C ATOM 592 CE2 TYR A 41 16.167 -2.475 4.706 1.00 0.00 C ATOM 593 CZ TYR A 41 14.959 -2.326 5.352 1.00 0.00 C ATOM 594 OH TYR A 41 14.935 -2.005 6.691 1.00 0.00 O ATOM 0 H TYR A 41 13.214 -4.988 0.153 1.00 0.00 H new ATOM 0 HA TYR A 41 13.313 -2.131 0.940 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.225 -4.414 1.077 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.887 -2.835 0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 41 12.878 -2.967 2.790 1.00 0.00 H new ATOM 0 HD2 TYR A 41 17.139 -2.923 2.862 1.00 0.00 H new ATOM 0 HE1 TYR A 41 12.832 -2.376 5.175 1.00 0.00 H new ATOM 0 HE2 TYR A 41 17.092 -2.335 5.246 1.00 0.00 H new ATOM 0 HH TYR A 41 15.853 -1.920 7.024 1.00 0.00 H new ATOM 604 N GLU A 42 13.564 -3.424 -1.913 1.00 0.00 N ATOM 605 CA GLU A 42 13.699 -3.199 -3.335 1.00 0.00 C ATOM 606 C GLU A 42 12.371 -2.723 -3.908 1.00 0.00 C ATOM 607 O GLU A 42 11.305 -3.077 -3.401 1.00 0.00 O ATOM 608 CB GLU A 42 14.135 -4.496 -4.024 1.00 0.00 C ATOM 609 CG GLU A 42 13.214 -5.679 -3.746 1.00 0.00 C ATOM 610 CD GLU A 42 13.685 -6.539 -2.587 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.462 -6.155 -1.418 1.00 0.00 O ATOM 612 OE2 GLU A 42 14.287 -7.603 -2.840 1.00 0.00 O ATOM 0 H GLU A 42 13.048 -4.272 -1.676 1.00 0.00 H new ATOM 0 HA GLU A 42 14.455 -2.433 -3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 42 14.180 -4.328 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 42 15.144 -4.748 -3.698 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.211 -5.309 -3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.142 -6.295 -4.642 1.00 0.00 H new ATOM 619 N VAL A 43 12.430 -1.946 -4.974 1.00 0.00 N ATOM 620 CA VAL A 43 11.220 -1.481 -5.632 1.00 0.00 C ATOM 621 C VAL A 43 10.741 -2.517 -6.640 1.00 0.00 C ATOM 622 O VAL A 43 11.455 -2.845 -7.589 1.00 0.00 O ATOM 623 CB VAL A 43 11.417 -0.130 -6.354 1.00 0.00 C ATOM 624 CG1 VAL A 43 10.556 0.945 -5.715 1.00 0.00 C ATOM 625 CG2 VAL A 43 12.878 0.292 -6.355 1.00 0.00 C ATOM 0 H VAL A 43 13.298 -1.624 -5.402 1.00 0.00 H new ATOM 0 HA VAL A 43 10.474 -1.336 -4.850 1.00 0.00 H new ATOM 0 HB VAL A 43 11.106 -0.259 -7.391 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.708 1.890 -6.236 1.00 0.00 H new ATOM 0 HG12 VAL A 43 9.507 0.658 -5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.835 1.060 -4.668 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.981 1.247 -6.871 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.228 0.395 -5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 43 13.474 -0.463 -6.867 1.00 0.00 H new ATOM 635 N PRO A 44 9.539 -3.071 -6.430 1.00 0.00 N ATOM 636 CA PRO A 44 8.976 -4.091 -7.313 1.00 0.00 C ATOM 637 C PRO A 44 8.578 -3.501 -8.661 1.00 0.00 C ATOM 638 O PRO A 44 7.560 -2.815 -8.777 1.00 0.00 O ATOM 639 CB PRO A 44 7.748 -4.592 -6.547 1.00 0.00 C ATOM 640 CG PRO A 44 7.364 -3.463 -5.657 1.00 0.00 C ATOM 641 CD PRO A 44 8.639 -2.748 -5.306 1.00 0.00 C ATOM 0 HA PRO A 44 9.686 -4.885 -7.543 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.937 -4.852 -7.227 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.980 -5.488 -5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.668 -2.792 -6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.864 -3.828 -4.760 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.483 -1.673 -5.213 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.044 -3.095 -4.355 1.00 0.00 H new ATOM 649 N ASP A 45 9.454 -3.663 -9.641 1.00 0.00 N ATOM 650 CA ASP A 45 9.262 -3.055 -10.952 1.00 0.00 C ATOM 651 C ASP A 45 8.175 -3.775 -11.751 1.00 0.00 C ATOM 652 O ASP A 45 7.615 -3.216 -12.695 1.00 0.00 O ATOM 653 CB ASP A 45 10.588 -3.045 -11.727 1.00 0.00 C ATOM 654 CG ASP A 45 10.803 -4.288 -12.569 1.00 0.00 C ATOM 655 OD1 ASP A 45 11.013 -5.381 -11.991 1.00 0.00 O ATOM 656 OD2 ASP A 45 10.787 -4.174 -13.813 1.00 0.00 O ATOM 0 H ASP A 45 10.309 -4.213 -9.554 1.00 0.00 H new ATOM 0 HA ASP A 45 8.931 -2.027 -10.803 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.616 -2.168 -12.374 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.412 -2.947 -11.021 1.00 0.00 H new ATOM 661 N GLY A 46 7.868 -5.002 -11.359 1.00 0.00 N ATOM 662 CA GLY A 46 6.849 -5.763 -12.046 1.00 0.00 C ATOM 663 C GLY A 46 5.508 -5.704 -11.347 1.00 0.00 C ATOM 664 O GLY A 46 4.731 -4.769 -11.552 1.00 0.00 O ATOM 0 H GLY A 46 8.308 -5.484 -10.575 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.742 -5.385 -13.063 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.168 -6.802 -12.125 1.00 0.00 H new ATOM 668 N GLU A 47 5.229 -6.709 -10.530 1.00 0.00 N ATOM 669 CA GLU A 47 3.968 -6.786 -9.809 1.00 0.00 C ATOM 670 C GLU A 47 4.189 -6.614 -8.315 1.00 0.00 C ATOM 671 O GLU A 47 5.315 -6.734 -7.824 1.00 0.00 O ATOM 672 CB GLU A 47 3.278 -8.124 -10.073 1.00 0.00 C ATOM 673 CG GLU A 47 2.333 -8.099 -11.262 1.00 0.00 C ATOM 674 CD GLU A 47 3.042 -8.378 -12.568 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.837 -9.338 -12.625 1.00 0.00 O ATOM 676 OE2 GLU A 47 2.810 -7.636 -13.545 1.00 0.00 O ATOM 0 H GLU A 47 5.864 -7.487 -10.349 1.00 0.00 H new ATOM 0 HA GLU A 47 3.329 -5.978 -10.167 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.038 -8.888 -10.240 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.721 -8.417 -9.183 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.547 -8.839 -11.113 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.847 -7.125 -11.316 1.00 0.00 H new ATOM 683 N TRP A 48 3.102 -6.365 -7.599 1.00 0.00 N ATOM 684 CA TRP A 48 3.142 -6.196 -6.153 1.00 0.00 C ATOM 685 C TRP A 48 1.722 -6.149 -5.603 1.00 0.00 C ATOM 686 O TRP A 48 0.851 -5.492 -6.178 1.00 0.00 O ATOM 687 CB TRP A 48 3.892 -4.910 -5.780 1.00 0.00 C ATOM 688 CG TRP A 48 3.935 -4.650 -4.307 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.871 -5.098 -3.421 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.999 -3.880 -3.545 1.00 0.00 C ATOM 691 NE1 TRP A 48 4.573 -4.659 -2.155 1.00 0.00 N ATOM 692 CE2 TRP A 48 3.430 -3.907 -2.206 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.836 -3.168 -3.867 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.739 -3.254 -1.191 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.152 -2.523 -2.856 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.607 -2.568 -1.533 1.00 0.00 C ATOM 0 H TRP A 48 2.170 -6.275 -8.002 1.00 0.00 H new ATOM 0 HA TRP A 48 3.671 -7.042 -5.716 1.00 0.00 H new ATOM 0 HB2 TRP A 48 4.912 -4.970 -6.160 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.416 -4.064 -6.276 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.723 -5.710 -3.679 1.00 0.00 H new ATOM 0 HE1 TRP A 48 5.114 -4.860 -1.314 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.482 -3.125 -4.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.085 -3.288 -0.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.251 -1.975 -3.090 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.052 -2.049 -0.766 1.00 0.00 H new ATOM 707 N GLN A 49 1.497 -6.809 -4.479 1.00 0.00 N ATOM 708 CA GLN A 49 0.193 -6.784 -3.842 1.00 0.00 C ATOM 709 C GLN A 49 0.317 -6.678 -2.329 1.00 0.00 C ATOM 710 O GLN A 49 1.386 -6.909 -1.754 1.00 0.00 O ATOM 711 CB GLN A 49 -0.618 -8.021 -4.218 1.00 0.00 C ATOM 712 CG GLN A 49 -2.035 -7.695 -4.659 1.00 0.00 C ATOM 713 CD GLN A 49 -3.039 -8.734 -4.207 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.251 -9.740 -4.883 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.664 -8.499 -3.066 1.00 0.00 N ATOM 0 H GLN A 49 2.198 -7.366 -3.991 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.331 -5.899 -4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.107 -8.552 -5.021 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.656 -8.696 -3.363 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.321 -6.722 -4.260 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.064 -7.616 -5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.458 -7.652 -2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.352 -9.165 -2.715 1.00 0.00 H new ATOM 724 N CYS A 50 -0.785 -6.298 -1.710 1.00 0.00 N ATOM 725 CA CYS A 50 -0.874 -6.107 -0.278 1.00 0.00 C ATOM 726 C CYS A 50 -0.821 -7.445 0.462 1.00 0.00 C ATOM 727 O CYS A 50 -1.137 -8.490 -0.114 1.00 0.00 O ATOM 728 CB CYS A 50 -2.212 -5.429 -0.015 1.00 0.00 C ATOM 729 SG CYS A 50 -3.430 -5.805 -1.320 1.00 0.00 S ATOM 0 H CYS A 50 -1.660 -6.110 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.037 -5.507 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.601 -5.754 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.067 -4.350 0.047 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.651 -4.737 -2.028 1.00 0.00 H new ATOM 734 N PRO A 51 -0.559 -7.422 1.781 1.00 0.00 N ATOM 735 CA PRO A 51 -0.665 -8.621 2.608 1.00 0.00 C ATOM 736 C PRO A 51 -2.118 -9.065 2.702 1.00 0.00 C ATOM 737 O PRO A 51 -2.462 -10.206 2.397 1.00 0.00 O ATOM 738 CB PRO A 51 -0.137 -8.172 3.970 1.00 0.00 C ATOM 739 CG PRO A 51 -0.361 -6.700 4.007 1.00 0.00 C ATOM 740 CD PRO A 51 -0.273 -6.219 2.581 1.00 0.00 C ATOM 0 HA PRO A 51 -0.111 -9.471 2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.665 -8.672 4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.920 -8.413 4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.335 -6.466 4.436 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.387 -6.209 4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.994 -5.426 2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.714 -5.815 2.356 1.00 0.00 H new ATOM 748 N ARG A 52 -2.967 -8.091 2.961 1.00 0.00 N ATOM 749 CA ARG A 52 -4.406 -8.263 2.948 1.00 0.00 C ATOM 750 C ARG A 52 -5.055 -6.889 2.972 1.00 0.00 C ATOM 751 O ARG A 52 -6.207 -6.742 3.378 1.00 0.00 O ATOM 752 CB ARG A 52 -4.867 -9.083 4.158 1.00 0.00 C ATOM 753 CG ARG A 52 -5.689 -10.306 3.795 1.00 0.00 C ATOM 754 CD ARG A 52 -4.891 -11.585 3.976 1.00 0.00 C ATOM 755 NE ARG A 52 -4.528 -12.188 2.698 1.00 0.00 N ATOM 756 CZ ARG A 52 -4.930 -13.395 2.303 1.00 0.00 C ATOM 757 NH1 ARG A 52 -5.721 -14.125 3.085 1.00 0.00 N ATOM 758 NH2 ARG A 52 -4.555 -13.865 1.120 1.00 0.00 N ATOM 0 H ARG A 52 -2.672 -7.142 3.190 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.699 -8.802 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.991 -9.401 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.456 -8.443 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -6.583 -10.343 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.023 -10.227 2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.987 -11.371 4.546 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.474 -12.297 4.560 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.930 -11.653 2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.021 -13.761 3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.027 -15.049 2.780 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.959 -13.302 0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.863 -14.789 0.818 1.00 0.00 H new