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 -122:sc= -2.15! USER MOD Set 1.2: A 15 CYS SG : rot 88:sc= 0.428 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.107 K(o=-6.6,f=-7.9) USER MOD Set 1.4: A 35 CYS SG : rot -134:sc= -4.73! USER MOD Set 2.1: A 24 CYS SG : rot 136:sc= 2.52 USER MOD Set 2.2: A 26 THR OG1 : rot 104:sc= 1.33 USER MOD Set 2.3: A 27 CYS SG : rot 180:sc= 1.64 USER MOD Set 2.4: A 29 SER OG : rot 103:sc= -0.469! USER MOD Set 2.5: A 49 GLN : amide:sc= 0.0418 K(o=5.9,f=5.4) USER MOD Set 2.6: A 50 CYS SG : rot -123:sc= 0.841 USER MOD Set 3.1: A 23 CYS SG : rot -45:sc= 0.484 USER MOD Set 3.2: A 30 SER OG : rot 147:sc= 1.73 USER MOD Single : A 9 MET CE :methyl 162:sc= -0.0737 (180deg=-0.702) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 1.09 USER MOD Single : A 34 HIS : no HD1:sc= -0.198 K(o=-0.2,f=-3.1!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -6.255 6.181 -2.124 1.00 0.00 N ATOM 108 CA MET A 9 -5.218 6.688 -1.248 1.00 0.00 C ATOM 109 C MET A 9 -4.192 7.515 -2.006 1.00 0.00 C ATOM 110 O MET A 9 -3.456 6.994 -2.843 1.00 0.00 O ATOM 111 CB MET A 9 -4.527 5.527 -0.543 1.00 0.00 C ATOM 112 CG MET A 9 -4.691 5.544 0.965 1.00 0.00 C ATOM 113 SD MET A 9 -4.593 3.893 1.682 1.00 0.00 S ATOM 114 CE MET A 9 -6.254 3.296 1.368 1.00 0.00 C ATOM 0 HA MET A 9 -5.691 7.339 -0.513 1.00 0.00 H new ATOM 0 HB2 MET A 9 -4.924 4.589 -0.932 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.464 5.548 -0.784 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.919 6.175 1.405 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.652 5.992 1.219 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.272 2.209 1.452 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.940 3.728 2.097 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.562 3.587 0.364 1.00 0.00 H new ATOM 124 N GLU A 10 -4.082 8.780 -1.637 1.00 0.00 N ATOM 125 CA GLU A 10 -3.057 9.651 -2.193 1.00 0.00 C ATOM 126 C GLU A 10 -1.786 9.523 -1.364 1.00 0.00 C ATOM 127 O GLU A 10 -0.676 9.711 -1.860 1.00 0.00 O ATOM 128 CB GLU A 10 -3.538 11.102 -2.215 1.00 0.00 C ATOM 129 CG GLU A 10 -4.818 11.300 -3.014 1.00 0.00 C ATOM 130 CD GLU A 10 -4.578 12.019 -4.321 1.00 0.00 C ATOM 131 OE1 GLU A 10 -4.164 11.364 -5.298 1.00 0.00 O ATOM 132 OE2 GLU A 10 -4.791 13.251 -4.374 1.00 0.00 O ATOM 0 H GLU A 10 -4.691 9.229 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.850 9.351 -3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.701 11.439 -1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.754 11.731 -2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.271 10.329 -3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.532 11.867 -2.416 1.00 0.00 H new ATOM 139 N PHE A 11 -1.967 9.067 -0.134 1.00 0.00 N ATOM 140 CA PHE A 11 -0.865 8.737 0.754 1.00 0.00 C ATOM 141 C PHE A 11 -0.915 7.253 1.062 1.00 0.00 C ATOM 142 O PHE A 11 -1.683 6.514 0.450 1.00 0.00 O ATOM 143 CB PHE A 11 -0.931 9.563 2.047 1.00 0.00 C ATOM 144 CG PHE A 11 -2.322 9.762 2.579 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.884 8.841 3.450 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.068 10.869 2.210 1.00 0.00 C ATOM 147 CE1 PHE A 11 -4.163 9.021 3.937 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.346 11.055 2.696 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.894 10.131 3.562 1.00 0.00 C ATOM 0 H PHE A 11 -2.888 8.915 0.278 1.00 0.00 H new ATOM 0 HA PHE A 11 0.078 8.979 0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.329 9.071 2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.480 10.539 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.315 7.974 3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.644 11.596 1.533 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.592 8.294 4.611 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.917 11.923 2.399 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.893 10.276 3.946 1.00 0.00 H new ATOM 159 N CYS A 12 -0.078 6.806 1.974 1.00 0.00 N ATOM 160 CA CYS A 12 -0.020 5.397 2.302 1.00 0.00 C ATOM 161 C CYS A 12 -0.971 5.062 3.450 1.00 0.00 C ATOM 162 O CYS A 12 -1.413 5.950 4.176 1.00 0.00 O ATOM 163 CB CYS A 12 1.414 5.013 2.643 1.00 0.00 C ATOM 164 SG CYS A 12 1.681 4.586 4.361 1.00 0.00 S ATOM 0 H CYS A 12 0.569 7.394 2.499 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.342 4.817 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.707 4.167 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.071 5.843 2.382 1.00 0.00 H new ATOM 0 HG CYS A 12 2.596 5.361 4.863 1.00 0.00 H new ATOM 170 N ARG A 13 -1.353 3.792 3.542 1.00 0.00 N ATOM 171 CA ARG A 13 -2.334 3.353 4.533 1.00 0.00 C ATOM 172 C ARG A 13 -1.776 3.393 5.955 1.00 0.00 C ATOM 173 O ARG A 13 -2.426 3.908 6.861 1.00 0.00 O ATOM 174 CB ARG A 13 -2.828 1.940 4.211 1.00 0.00 C ATOM 175 CG ARG A 13 -4.334 1.785 4.330 1.00 0.00 C ATOM 176 CD ARG A 13 -4.731 0.358 4.667 1.00 0.00 C ATOM 177 NE ARG A 13 -5.044 -0.428 3.470 1.00 0.00 N ATOM 178 CZ ARG A 13 -6.221 -0.411 2.841 1.00 0.00 C ATOM 179 NH1 ARG A 13 -7.214 0.355 3.280 1.00 0.00 N ATOM 180 NH2 ARG A 13 -6.406 -1.165 1.763 1.00 0.00 N ATOM 0 H ARG A 13 -0.999 3.047 2.942 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.169 4.051 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.522 1.678 3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.343 1.232 4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.709 2.458 5.101 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.805 2.081 3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.920 -0.123 5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.598 0.370 5.328 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.312 -1.029 3.092 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.081 0.938 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.109 0.360 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.649 -1.755 1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.305 -1.154 1.281 1.00 0.00 H new ATOM 194 N VAL A 14 -0.647 2.734 6.179 1.00 0.00 N ATOM 195 CA VAL A 14 -0.104 2.606 7.529 1.00 0.00 C ATOM 196 C VAL A 14 0.595 3.892 7.979 1.00 0.00 C ATOM 197 O VAL A 14 0.068 4.636 8.806 1.00 0.00 O ATOM 198 CB VAL A 14 0.874 1.416 7.630 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.253 1.150 9.078 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.264 0.171 6.999 1.00 0.00 C ATOM 0 H VAL A 14 -0.092 2.283 5.452 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.948 2.422 8.193 1.00 0.00 H new ATOM 0 HB VAL A 14 1.782 1.672 7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.943 0.307 9.125 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.732 2.035 9.497 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.356 0.917 9.652 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.966 -0.659 7.079 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.660 -0.085 7.518 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.048 0.364 5.948 1.00 0.00 H new ATOM 210 N CYS A 15 1.732 4.195 7.370 1.00 0.00 N ATOM 211 CA CYS A 15 2.448 5.420 7.661 1.00 0.00 C ATOM 212 C CYS A 15 2.081 6.518 6.679 1.00 0.00 C ATOM 213 O CYS A 15 2.826 6.756 5.734 1.00 0.00 O ATOM 214 CB CYS A 15 3.956 5.163 7.677 1.00 0.00 C ATOM 215 SG CYS A 15 4.527 3.706 6.724 1.00 0.00 S ATOM 0 H CYS A 15 2.177 3.603 6.668 1.00 0.00 H new ATOM 0 HA CYS A 15 2.152 5.764 8.652 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.460 6.048 7.289 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.274 5.043 8.713 1.00 0.00 H new ATOM 0 HG CYS A 15 4.751 4.054 5.492 1.00 0.00 H new ATOM 220 N LYS A 16 0.828 6.975 6.812 1.00 0.00 N ATOM 221 CA LYS A 16 0.157 7.941 5.935 1.00 0.00 C ATOM 222 C LYS A 16 1.075 9.041 5.433 1.00 0.00 C ATOM 223 O LYS A 16 1.108 10.153 5.967 1.00 0.00 O ATOM 224 CB LYS A 16 -1.034 8.566 6.670 1.00 0.00 C ATOM 225 CG LYS A 16 -2.127 7.569 7.025 1.00 0.00 C ATOM 226 CD LYS A 16 -2.304 7.441 8.529 1.00 0.00 C ATOM 227 CE LYS A 16 -2.890 6.089 8.900 1.00 0.00 C ATOM 228 NZ LYS A 16 -2.775 5.805 10.354 1.00 0.00 N ATOM 0 H LYS A 16 0.225 6.664 7.574 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.177 7.385 5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.677 9.040 7.584 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.461 9.353 6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.068 7.884 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.882 6.594 6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.341 7.571 9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.958 8.235 8.890 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.940 6.058 8.608 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.379 5.307 8.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.188 4.873 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.772 5.808 10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.284 6.535 10.892 1.00 0.00 H new ATOM 242 N ASP A 17 1.895 8.669 4.487 1.00 0.00 N ATOM 243 CA ASP A 17 2.913 9.555 3.954 1.00 0.00 C ATOM 244 C ASP A 17 3.288 9.134 2.540 1.00 0.00 C ATOM 245 O ASP A 17 2.817 8.102 2.054 1.00 0.00 O ATOM 246 CB ASP A 17 4.149 9.522 4.851 1.00 0.00 C ATOM 247 CG ASP A 17 4.811 10.876 4.977 1.00 0.00 C ATOM 248 OD1 ASP A 17 5.128 11.492 3.940 1.00 0.00 O ATOM 249 OD2 ASP A 17 5.007 11.340 6.119 1.00 0.00 O ATOM 0 H ASP A 17 1.882 7.743 4.059 1.00 0.00 H new ATOM 0 HA ASP A 17 2.518 10.570 3.925 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.865 9.167 5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.866 8.807 4.449 1.00 0.00 H new ATOM 254 N GLY A 18 4.172 9.903 1.918 1.00 0.00 N ATOM 255 CA GLY A 18 4.647 9.580 0.589 1.00 0.00 C ATOM 256 C GLY A 18 4.140 10.543 -0.462 1.00 0.00 C ATOM 257 O GLY A 18 3.007 11.032 -0.377 1.00 0.00 O ATOM 0 H GLY A 18 4.571 10.753 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.737 9.586 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.333 8.569 0.331 1.00 0.00 H new ATOM 261 N GLY A 19 4.950 10.763 -1.487 1.00 0.00 N ATOM 262 CA GLY A 19 4.538 11.597 -2.596 1.00 0.00 C ATOM 263 C GLY A 19 3.898 10.768 -3.687 1.00 0.00 C ATOM 264 O GLY A 19 2.707 10.912 -3.969 1.00 0.00 O ATOM 0 H GLY A 19 5.890 10.376 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.833 12.351 -2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.401 12.128 -2.997 1.00 0.00 H new ATOM 268 N GLU A 20 4.645 9.790 -4.174 1.00 0.00 N ATOM 269 CA GLU A 20 4.103 8.803 -5.094 1.00 0.00 C ATOM 270 C GLU A 20 4.229 7.420 -4.474 1.00 0.00 C ATOM 271 O GLU A 20 5.331 6.976 -4.134 1.00 0.00 O ATOM 272 CB GLU A 20 4.806 8.838 -6.458 1.00 0.00 C ATOM 273 CG GLU A 20 6.108 9.618 -6.476 1.00 0.00 C ATOM 274 CD GLU A 20 7.323 8.718 -6.402 1.00 0.00 C ATOM 275 OE1 GLU A 20 7.520 7.901 -7.326 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.080 8.823 -5.417 1.00 0.00 O ATOM 0 H GLU A 20 5.631 9.658 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 20 3.054 9.042 -5.268 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.006 7.815 -6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.127 9.273 -7.191 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.157 10.216 -7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.123 10.313 -5.637 1.00 0.00 H new ATOM 283 N LEU A 21 3.092 6.803 -4.209 1.00 0.00 N ATOM 284 CA LEU A 21 3.055 5.514 -3.538 1.00 0.00 C ATOM 285 C LEU A 21 2.776 4.401 -4.537 1.00 0.00 C ATOM 286 O LEU A 21 2.637 4.652 -5.737 1.00 0.00 O ATOM 287 CB LEU A 21 1.978 5.508 -2.447 1.00 0.00 C ATOM 288 CG LEU A 21 2.323 6.250 -1.152 1.00 0.00 C ATOM 289 CD1 LEU A 21 3.782 6.052 -0.775 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.000 7.730 -1.286 1.00 0.00 C ATOM 0 H LEU A 21 2.174 7.177 -4.450 1.00 0.00 H new ATOM 0 HA LEU A 21 4.028 5.343 -3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.069 5.945 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.749 4.472 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 21 1.713 5.831 -0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.996 6.591 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.979 4.990 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.419 6.433 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.251 8.243 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.580 8.156 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.937 7.853 -1.493 1.00 0.00 H new ATOM 302 N LEU A 22 2.658 3.184 -4.038 1.00 0.00 N ATOM 303 CA LEU A 22 2.346 2.046 -4.880 1.00 0.00 C ATOM 304 C LEU A 22 0.962 1.512 -4.534 1.00 0.00 C ATOM 305 O LEU A 22 0.591 1.455 -3.360 1.00 0.00 O ATOM 306 CB LEU A 22 3.415 0.956 -4.715 1.00 0.00 C ATOM 307 CG LEU A 22 2.904 -0.416 -4.269 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.176 -1.458 -5.340 1.00 0.00 C ATOM 309 CD2 LEU A 22 3.545 -0.822 -2.951 1.00 0.00 C ATOM 0 H LEU A 22 2.774 2.959 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 22 2.343 2.360 -5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.936 0.837 -5.665 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.151 1.302 -3.989 1.00 0.00 H new ATOM 0 HG LEU A 22 1.826 -0.351 -4.119 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.806 -2.428 -5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.668 -1.174 -6.262 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.249 -1.522 -5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.170 -1.800 -2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.627 -0.870 -3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.298 -0.087 -2.185 1.00 0.00 H new ATOM 321 N CYS A 23 0.208 1.134 -5.552 1.00 0.00 N ATOM 322 CA CYS A 23 -1.129 0.592 -5.359 1.00 0.00 C ATOM 323 C CYS A 23 -1.142 -0.887 -5.717 1.00 0.00 C ATOM 324 O CYS A 23 -0.320 -1.335 -6.522 1.00 0.00 O ATOM 325 CB CYS A 23 -2.140 1.356 -6.219 1.00 0.00 C ATOM 326 SG CYS A 23 -2.175 3.141 -5.914 1.00 0.00 S ATOM 0 H CYS A 23 0.500 1.193 -6.527 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.410 0.705 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.910 1.183 -7.270 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.135 0.948 -6.039 1.00 0.00 H new ATOM 0 HG CYS A 23 -2.171 3.363 -4.633 1.00 0.00 H new ATOM 332 N CYS A 24 -2.015 -1.661 -5.078 1.00 0.00 N ATOM 333 CA CYS A 24 -2.049 -3.093 -5.309 1.00 0.00 C ATOM 334 C CYS A 24 -2.703 -3.436 -6.645 1.00 0.00 C ATOM 335 O CYS A 24 -2.949 -2.566 -7.486 1.00 0.00 O ATOM 336 CB CYS A 24 -2.794 -3.791 -4.178 1.00 0.00 C ATOM 337 SG CYS A 24 -3.713 -2.682 -3.057 1.00 0.00 S ATOM 0 H CYS A 24 -2.700 -1.320 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.017 -3.444 -5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.494 -4.506 -4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.077 -4.364 -3.590 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.891 -3.180 -2.823 1.00 0.00 H new ATOM 342 N ASP A 25 -2.967 -4.720 -6.831 1.00 0.00 N ATOM 343 CA ASP A 25 -3.570 -5.222 -8.061 1.00 0.00 C ATOM 344 C ASP A 25 -5.081 -5.328 -7.914 1.00 0.00 C ATOM 345 O ASP A 25 -5.789 -5.654 -8.868 1.00 0.00 O ATOM 346 CB ASP A 25 -2.987 -6.598 -8.407 1.00 0.00 C ATOM 347 CG ASP A 25 -3.221 -6.998 -9.852 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.037 -6.151 -10.750 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.577 -8.170 -10.095 1.00 0.00 O ATOM 0 H ASP A 25 -2.771 -5.443 -6.138 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.345 -4.521 -8.865 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.916 -6.593 -8.207 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.430 -7.349 -7.752 1.00 0.00 H new ATOM 354 N THR A 26 -5.567 -5.135 -6.698 1.00 0.00 N ATOM 355 CA THR A 26 -6.984 -5.305 -6.418 1.00 0.00 C ATOM 356 C THR A 26 -7.631 -4.009 -5.937 1.00 0.00 C ATOM 357 O THR A 26 -8.736 -3.665 -6.361 1.00 0.00 O ATOM 358 CB THR A 26 -7.202 -6.397 -5.353 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.234 -6.258 -4.302 1.00 0.00 O ATOM 360 CG2 THR A 26 -7.090 -7.782 -5.972 1.00 0.00 C ATOM 0 H THR A 26 -5.004 -4.862 -5.892 1.00 0.00 H new ATOM 0 HA THR A 26 -7.455 -5.601 -7.355 1.00 0.00 H new ATOM 0 HB THR A 26 -8.204 -6.279 -4.941 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.658 -5.851 -3.518 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.247 -8.538 -5.203 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.844 -7.894 -6.751 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.098 -7.907 -6.407 1.00 0.00 H new ATOM 368 N CYS A 27 -7.005 -3.367 -4.963 1.00 0.00 N ATOM 369 CA CYS A 27 -7.594 -2.215 -4.305 1.00 0.00 C ATOM 370 C CYS A 27 -6.861 -0.917 -4.669 1.00 0.00 C ATOM 371 O CYS A 27 -5.727 -0.950 -5.144 1.00 0.00 O ATOM 372 CB CYS A 27 -7.556 -2.457 -2.797 1.00 0.00 C ATOM 373 SG CYS A 27 -7.061 -4.158 -2.342 1.00 0.00 S ATOM 0 H CYS A 27 -6.084 -3.627 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.624 -2.095 -4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.862 -1.751 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.541 -2.250 -2.379 1.00 0.00 H new ATOM 0 HG CYS A 27 -7.053 -4.276 -1.047 1.00 0.00 H new ATOM 378 N PRO A 28 -7.507 0.247 -4.459 1.00 0.00 N ATOM 379 CA PRO A 28 -6.917 1.553 -4.758 1.00 0.00 C ATOM 380 C PRO A 28 -6.073 2.080 -3.599 1.00 0.00 C ATOM 381 O PRO A 28 -5.877 3.292 -3.444 1.00 0.00 O ATOM 382 CB PRO A 28 -8.145 2.431 -4.970 1.00 0.00 C ATOM 383 CG PRO A 28 -9.171 1.861 -4.047 1.00 0.00 C ATOM 384 CD PRO A 28 -8.875 0.386 -3.927 1.00 0.00 C ATOM 0 HA PRO A 28 -6.238 1.523 -5.610 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.934 3.474 -4.734 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.482 2.400 -6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.126 2.345 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.176 2.024 -4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.936 0.051 -2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.587 -0.211 -4.498 1.00 0.00 H new ATOM 392 N SER A 29 -5.598 1.156 -2.778 1.00 0.00 N ATOM 393 CA SER A 29 -4.776 1.484 -1.631 1.00 0.00 C ATOM 394 C SER A 29 -3.369 1.851 -2.076 1.00 0.00 C ATOM 395 O SER A 29 -2.896 1.377 -3.105 1.00 0.00 O ATOM 396 CB SER A 29 -4.726 0.284 -0.692 1.00 0.00 C ATOM 397 OG SER A 29 -5.259 -0.868 -1.328 1.00 0.00 O ATOM 0 H SER A 29 -5.774 0.158 -2.891 1.00 0.00 H new ATOM 0 HA SER A 29 -5.209 2.339 -1.112 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.696 0.095 -0.388 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.291 0.500 0.215 1.00 0.00 H new ATOM 0 HG SER A 29 -4.526 -1.450 -1.618 1.00 0.00 H new ATOM 403 N SER A 30 -2.696 2.671 -1.292 1.00 0.00 N ATOM 404 CA SER A 30 -1.338 3.059 -1.611 1.00 0.00 C ATOM 405 C SER A 30 -0.424 2.824 -0.418 1.00 0.00 C ATOM 406 O SER A 30 -0.814 3.039 0.733 1.00 0.00 O ATOM 407 CB SER A 30 -1.296 4.522 -2.045 1.00 0.00 C ATOM 408 OG SER A 30 -2.143 4.742 -3.163 1.00 0.00 O ATOM 0 H SER A 30 -3.066 3.079 -0.434 1.00 0.00 H new ATOM 0 HA SER A 30 -0.983 2.444 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.606 5.160 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.273 4.802 -2.298 1.00 0.00 H new ATOM 0 HG SER A 30 -2.523 5.644 -3.113 1.00 0.00 H new ATOM 414 N TYR A 31 0.751 2.284 -0.690 1.00 0.00 N ATOM 415 CA TYR A 31 1.699 1.939 0.356 1.00 0.00 C ATOM 416 C TYR A 31 3.090 2.448 0.011 1.00 0.00 C ATOM 417 O TYR A 31 3.387 2.732 -1.151 1.00 0.00 O ATOM 418 CB TYR A 31 1.757 0.421 0.556 1.00 0.00 C ATOM 419 CG TYR A 31 0.457 -0.200 1.022 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.103 -0.194 2.367 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.412 -0.798 0.118 1.00 0.00 C ATOM 422 CE1 TYR A 31 -1.079 -0.765 2.794 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.599 -1.371 0.540 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.927 -1.353 1.878 1.00 0.00 C ATOM 425 OH TYR A 31 -3.106 -1.921 2.307 1.00 0.00 O ATOM 0 H TYR A 31 1.074 2.073 -1.634 1.00 0.00 H new ATOM 0 HA TYR A 31 1.360 2.412 1.278 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.052 -0.046 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.536 0.192 1.284 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.763 0.264 3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.157 -0.816 -0.931 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.339 -0.752 3.842 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.265 -1.830 -0.176 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.589 -2.291 1.539 1.00 0.00 H new ATOM 435 N HIS A 32 3.975 2.370 0.992 1.00 0.00 N ATOM 436 CA HIS A 32 5.396 2.593 0.778 1.00 0.00 C ATOM 437 C HIS A 32 6.009 1.266 0.347 1.00 0.00 C ATOM 438 O HIS A 32 5.402 0.519 -0.420 1.00 0.00 O ATOM 439 CB HIS A 32 6.072 3.071 2.076 1.00 0.00 C ATOM 440 CG HIS A 32 5.875 4.519 2.413 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.008 4.930 3.402 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.501 5.611 1.906 1.00 0.00 C ATOM 443 CE1 HIS A 32 5.126 6.239 3.479 1.00 0.00 C ATOM 444 NE2 HIS A 32 6.021 6.702 2.592 1.00 0.00 N ATOM 0 H HIS A 32 3.729 2.151 1.957 1.00 0.00 H new ATOM 0 HA HIS A 32 5.542 3.360 0.018 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.696 2.469 2.903 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.142 2.876 2.001 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.236 5.621 1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.573 6.861 4.168 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.293 7.675 2.454 1.00 0.00 H new ATOM 452 N ILE A 33 7.118 0.898 0.964 1.00 0.00 N ATOM 453 CA ILE A 33 7.687 -0.425 0.768 1.00 0.00 C ATOM 454 C ILE A 33 7.936 -1.106 2.114 1.00 0.00 C ATOM 455 O ILE A 33 8.607 -2.137 2.184 1.00 0.00 O ATOM 456 CB ILE A 33 9.004 -0.367 -0.034 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.037 0.510 0.679 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.739 0.159 -1.433 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.460 0.043 0.483 1.00 0.00 C ATOM 0 H ILE A 33 7.642 1.495 1.604 1.00 0.00 H new ATOM 0 HA ILE A 33 6.964 -1.006 0.195 1.00 0.00 H new ATOM 0 HB ILE A 33 9.409 -1.376 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.945 1.534 0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.812 0.529 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.675 0.196 -1.991 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.038 -0.502 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.314 1.161 -1.371 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.138 0.710 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.567 -0.970 0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.703 0.051 -0.580 1.00 0.00 H new ATOM 470 N HIS A 34 7.458 -0.481 3.189 1.00 0.00 N ATOM 471 CA HIS A 34 7.738 -0.966 4.536 1.00 0.00 C ATOM 472 C HIS A 34 6.545 -0.784 5.478 1.00 0.00 C ATOM 473 O HIS A 34 6.674 -0.992 6.686 1.00 0.00 O ATOM 474 CB HIS A 34 8.968 -0.247 5.109 1.00 0.00 C ATOM 475 CG HIS A 34 8.907 1.251 5.010 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.253 1.910 3.854 1.00 0.00 N ATOM 477 CD2 HIS A 34 8.549 2.164 5.944 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.100 3.199 4.108 1.00 0.00 C ATOM 479 NE2 HIS A 34 8.675 3.402 5.361 1.00 0.00 N ATOM 0 H HIS A 34 6.878 0.357 3.152 1.00 0.00 H new ATOM 0 HA HIS A 34 7.936 -2.035 4.460 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.083 -0.526 6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.857 -0.599 4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.226 1.958 6.954 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.293 3.987 3.395 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.482 4.303 5.799 1.00 0.00 H new ATOM 487 N CYS A 35 5.391 -0.399 4.937 1.00 0.00 N ATOM 488 CA CYS A 35 4.198 -0.210 5.754 1.00 0.00 C ATOM 489 C CYS A 35 3.663 -1.560 6.222 1.00 0.00 C ATOM 490 O CYS A 35 3.144 -1.695 7.331 1.00 0.00 O ATOM 491 CB CYS A 35 3.135 0.523 4.942 1.00 0.00 C ATOM 492 SG CYS A 35 3.828 1.629 3.679 1.00 0.00 S ATOM 0 H CYS A 35 5.258 -0.213 3.943 1.00 0.00 H new ATOM 0 HA CYS A 35 4.454 0.385 6.630 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.489 -0.209 4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.508 1.104 5.618 1.00 0.00 H new ATOM 0 HG CYS A 35 3.214 2.774 3.721 1.00 0.00 H new ATOM 497 N LEU A 36 3.828 -2.559 5.371 1.00 0.00 N ATOM 498 CA LEU A 36 3.408 -3.915 5.683 1.00 0.00 C ATOM 499 C LEU A 36 4.509 -4.648 6.445 1.00 0.00 C ATOM 500 O LEU A 36 5.640 -4.170 6.525 1.00 0.00 O ATOM 501 CB LEU A 36 3.064 -4.674 4.397 1.00 0.00 C ATOM 502 CG LEU A 36 2.987 -3.811 3.135 1.00 0.00 C ATOM 503 CD1 LEU A 36 3.816 -4.423 2.019 1.00 0.00 C ATOM 504 CD2 LEU A 36 1.543 -3.635 2.692 1.00 0.00 C ATOM 0 H LEU A 36 4.254 -2.454 4.450 1.00 0.00 H new ATOM 0 HA LEU A 36 2.518 -3.867 6.311 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.812 -5.452 4.242 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.106 -5.175 4.535 1.00 0.00 H new ATOM 0 HG LEU A 36 3.396 -2.828 3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.749 -3.796 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.857 -4.494 2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.438 -5.419 1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.511 -3.019 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.106 -4.611 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.975 -3.149 3.486 1.00 0.00 H new ATOM 516 N ARG A 37 4.185 -5.817 6.984 1.00 0.00 N ATOM 517 CA ARG A 37 5.161 -6.615 7.716 1.00 0.00 C ATOM 518 C ARG A 37 6.270 -7.136 6.792 1.00 0.00 C ATOM 519 O ARG A 37 7.451 -6.946 7.086 1.00 0.00 O ATOM 520 CB ARG A 37 4.481 -7.772 8.442 1.00 0.00 C ATOM 521 CG ARG A 37 4.448 -7.594 9.948 1.00 0.00 C ATOM 522 CD ARG A 37 5.272 -8.655 10.655 1.00 0.00 C ATOM 523 NE ARG A 37 4.436 -9.509 11.488 1.00 0.00 N ATOM 524 CZ ARG A 37 4.261 -9.333 12.796 1.00 0.00 C ATOM 525 NH1 ARG A 37 4.912 -8.369 13.440 1.00 0.00 N ATOM 526 NH2 ARG A 37 3.440 -10.135 13.458 1.00 0.00 N ATOM 0 H ARG A 37 3.255 -6.233 6.928 1.00 0.00 H new ATOM 0 HA ARG A 37 5.625 -5.965 8.458 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.461 -7.875 8.072 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.002 -8.699 8.203 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.828 -6.606 10.206 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.417 -7.641 10.298 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.795 -9.263 9.917 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.033 -8.176 11.271 1.00 0.00 H new ATOM 0 HE ARG A 37 3.955 -10.290 11.042 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.551 -7.758 12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.772 -8.241 14.442 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.948 -10.880 12.965 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.300 -10.007 14.460 1.00 0.00 H new ATOM 540 N PRO A 38 5.933 -7.782 5.652 1.00 0.00 N ATOM 541 CA PRO A 38 6.935 -8.265 4.703 1.00 0.00 C ATOM 542 C PRO A 38 7.513 -7.124 3.870 1.00 0.00 C ATOM 543 O PRO A 38 7.170 -6.961 2.699 1.00 0.00 O ATOM 544 CB PRO A 38 6.163 -9.245 3.804 1.00 0.00 C ATOM 545 CG PRO A 38 4.795 -9.353 4.393 1.00 0.00 C ATOM 546 CD PRO A 38 4.579 -8.098 5.181 1.00 0.00 C ATOM 0 HA PRO A 38 7.783 -8.727 5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.118 -8.881 2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.654 -10.218 3.776 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.042 -9.457 3.612 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.715 -10.232 5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.166 -7.298 4.566 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.887 -8.253 6.009 1.00 0.00 H new ATOM 554 N ALA A 39 8.333 -6.296 4.510 1.00 0.00 N ATOM 555 CA ALA A 39 8.931 -5.135 3.861 1.00 0.00 C ATOM 556 C ALA A 39 9.789 -5.556 2.675 1.00 0.00 C ATOM 557 O ALA A 39 10.541 -6.528 2.758 1.00 0.00 O ATOM 558 CB ALA A 39 9.756 -4.334 4.858 1.00 0.00 C ATOM 0 H ALA A 39 8.600 -6.410 5.488 1.00 0.00 H new ATOM 0 HA ALA A 39 8.125 -4.502 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.195 -3.471 4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 39 9.115 -3.994 5.671 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.550 -4.962 5.261 1.00 0.00 H new ATOM 564 N LEU A 40 9.637 -4.852 1.566 1.00 0.00 N ATOM 565 CA LEU A 40 10.375 -5.168 0.351 1.00 0.00 C ATOM 566 C LEU A 40 11.666 -4.360 0.291 1.00 0.00 C ATOM 567 O LEU A 40 11.763 -3.290 0.892 1.00 0.00 O ATOM 568 CB LEU A 40 9.514 -4.879 -0.881 1.00 0.00 C ATOM 569 CG LEU A 40 8.367 -5.864 -1.117 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.026 -5.206 -0.823 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.406 -6.390 -2.544 1.00 0.00 C ATOM 0 H LEU A 40 9.007 -4.054 1.480 1.00 0.00 H new ATOM 0 HA LEU A 40 10.627 -6.228 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.097 -3.876 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.157 -4.876 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 40 8.489 -6.706 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.223 -5.923 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.001 -4.879 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.892 -4.345 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.584 -7.089 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.309 -5.558 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.353 -6.900 -2.718 1.00 0.00 H new ATOM 583 N TYR A 41 12.658 -4.872 -0.421 1.00 0.00 N ATOM 584 CA TYR A 41 13.932 -4.179 -0.546 1.00 0.00 C ATOM 585 C TYR A 41 13.832 -3.110 -1.624 1.00 0.00 C ATOM 586 O TYR A 41 14.318 -1.991 -1.456 1.00 0.00 O ATOM 587 CB TYR A 41 15.063 -5.159 -0.874 1.00 0.00 C ATOM 588 CG TYR A 41 14.977 -6.478 -0.134 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.758 -6.521 1.239 1.00 0.00 C ATOM 590 CD2 TYR A 41 15.119 -7.684 -0.811 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.684 -7.724 1.913 1.00 0.00 C ATOM 592 CE2 TYR A 41 15.047 -8.890 -0.142 1.00 0.00 C ATOM 593 CZ TYR A 41 14.826 -8.906 1.218 1.00 0.00 C ATOM 594 OH TYR A 41 14.752 -10.106 1.886 1.00 0.00 O ATOM 0 H TYR A 41 12.607 -5.761 -0.919 1.00 0.00 H new ATOM 0 HA TYR A 41 14.163 -3.707 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.058 -5.356 -1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.017 -4.686 -0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 41 14.644 -5.598 1.787 1.00 0.00 H new ATOM 0 HD2 TYR A 41 15.288 -7.678 -1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.516 -7.739 2.980 1.00 0.00 H new ATOM 0 HE2 TYR A 41 15.164 -9.817 -0.683 1.00 0.00 H new ATOM 0 HH TYR A 41 14.872 -10.842 1.250 1.00 0.00 H new ATOM 604 N GLU A 42 13.126 -3.441 -2.694 1.00 0.00 N ATOM 605 CA GLU A 42 12.873 -2.498 -3.770 1.00 0.00 C ATOM 606 C GLU A 42 11.373 -2.331 -3.965 1.00 0.00 C ATOM 607 O GLU A 42 10.593 -3.203 -3.577 1.00 0.00 O ATOM 608 CB GLU A 42 13.514 -2.984 -5.072 1.00 0.00 C ATOM 609 CG GLU A 42 14.661 -2.109 -5.548 1.00 0.00 C ATOM 610 CD GLU A 42 16.003 -2.578 -5.035 1.00 0.00 C ATOM 611 OE1 GLU A 42 16.278 -3.793 -5.098 1.00 0.00 O ATOM 612 OE2 GLU A 42 16.797 -1.735 -4.569 1.00 0.00 O ATOM 0 H GLU A 42 12.716 -4.363 -2.840 1.00 0.00 H new ATOM 0 HA GLU A 42 13.313 -1.537 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.879 -4.001 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.751 -3.024 -5.850 1.00 0.00 H new ATOM 0 HG2 GLU A 42 14.677 -2.098 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.490 -1.083 -5.222 1.00 0.00 H new ATOM 619 N VAL A 43 10.973 -1.226 -4.578 1.00 0.00 N ATOM 620 CA VAL A 43 9.563 -0.968 -4.834 1.00 0.00 C ATOM 621 C VAL A 43 8.991 -2.025 -5.776 1.00 0.00 C ATOM 622 O VAL A 43 9.548 -2.277 -6.845 1.00 0.00 O ATOM 623 CB VAL A 43 9.336 0.435 -5.441 1.00 0.00 C ATOM 624 CG1 VAL A 43 7.852 0.772 -5.479 1.00 0.00 C ATOM 625 CG2 VAL A 43 10.101 1.491 -4.657 1.00 0.00 C ATOM 0 H VAL A 43 11.604 -0.495 -4.907 1.00 0.00 H new ATOM 0 HA VAL A 43 9.049 -1.012 -3.874 1.00 0.00 H new ATOM 0 HB VAL A 43 9.713 0.426 -6.464 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.715 1.764 -5.910 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.327 0.036 -6.088 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.450 0.758 -4.466 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.927 2.471 -5.101 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.758 1.496 -3.622 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.167 1.264 -4.685 1.00 0.00 H new ATOM 635 N PRO A 44 7.883 -2.672 -5.385 1.00 0.00 N ATOM 636 CA PRO A 44 7.243 -3.702 -6.198 1.00 0.00 C ATOM 637 C PRO A 44 6.422 -3.095 -7.329 1.00 0.00 C ATOM 638 O PRO A 44 5.198 -3.205 -7.362 1.00 0.00 O ATOM 639 CB PRO A 44 6.357 -4.449 -5.202 1.00 0.00 C ATOM 640 CG PRO A 44 6.066 -3.473 -4.109 1.00 0.00 C ATOM 641 CD PRO A 44 7.155 -2.428 -4.127 1.00 0.00 C ATOM 0 HA PRO A 44 7.964 -4.354 -6.692 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.437 -4.791 -5.676 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.863 -5.333 -4.813 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.090 -3.011 -4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.036 -3.978 -3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.739 -1.421 -4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.812 -2.526 -3.263 1.00 0.00 H new ATOM 649 N ASP A 45 7.114 -2.406 -8.222 1.00 0.00 N ATOM 650 CA ASP A 45 6.480 -1.717 -9.332 1.00 0.00 C ATOM 651 C ASP A 45 6.093 -2.702 -10.427 1.00 0.00 C ATOM 652 O ASP A 45 6.953 -3.354 -11.021 1.00 0.00 O ATOM 653 CB ASP A 45 7.423 -0.649 -9.888 1.00 0.00 C ATOM 654 CG ASP A 45 6.825 0.105 -11.056 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.801 0.794 -10.862 1.00 0.00 O ATOM 656 OD2 ASP A 45 7.387 0.024 -12.172 1.00 0.00 O ATOM 0 H ASP A 45 8.129 -2.309 -8.197 1.00 0.00 H new ATOM 0 HA ASP A 45 5.571 -1.236 -8.970 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.675 0.056 -9.096 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.354 -1.120 -10.203 1.00 0.00 H new ATOM 661 N GLY A 46 4.795 -2.862 -10.629 1.00 0.00 N ATOM 662 CA GLY A 46 4.301 -3.806 -11.602 1.00 0.00 C ATOM 663 C GLY A 46 3.337 -4.801 -10.990 1.00 0.00 C ATOM 664 O GLY A 46 2.281 -4.423 -10.479 1.00 0.00 O ATOM 0 H GLY A 46 4.070 -2.348 -10.129 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.803 -3.268 -12.408 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.140 -4.341 -12.046 1.00 0.00 H new ATOM 668 N GLU A 47 3.711 -6.066 -11.028 1.00 0.00 N ATOM 669 CA GLU A 47 2.897 -7.134 -10.469 1.00 0.00 C ATOM 670 C GLU A 47 3.090 -7.217 -8.960 1.00 0.00 C ATOM 671 O GLU A 47 4.218 -7.356 -8.478 1.00 0.00 O ATOM 672 CB GLU A 47 3.259 -8.474 -11.117 1.00 0.00 C ATOM 673 CG GLU A 47 3.727 -8.356 -12.560 1.00 0.00 C ATOM 674 CD GLU A 47 5.230 -8.206 -12.680 1.00 0.00 C ATOM 675 OE1 GLU A 47 5.762 -7.140 -12.302 1.00 0.00 O ATOM 676 OE2 GLU A 47 5.889 -9.150 -13.157 1.00 0.00 O ATOM 0 H GLU A 47 4.585 -6.384 -11.446 1.00 0.00 H new ATOM 0 HA GLU A 47 1.850 -6.913 -10.677 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.044 -8.950 -10.529 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.390 -9.131 -11.080 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.409 -9.240 -13.113 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.243 -7.497 -13.025 1.00 0.00 H new ATOM 683 N TRP A 48 1.990 -7.102 -8.223 1.00 0.00 N ATOM 684 CA TRP A 48 2.026 -7.145 -6.769 1.00 0.00 C ATOM 685 C TRP A 48 0.613 -7.200 -6.200 1.00 0.00 C ATOM 686 O TRP A 48 -0.238 -6.374 -6.540 1.00 0.00 O ATOM 687 CB TRP A 48 2.762 -5.919 -6.215 1.00 0.00 C ATOM 688 CG TRP A 48 2.904 -5.928 -4.723 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.743 -6.710 -3.981 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.181 -5.117 -3.790 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.593 -6.428 -2.646 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.639 -5.456 -2.502 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.195 -4.134 -3.917 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.141 -4.851 -1.353 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.704 -3.533 -2.775 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.178 -3.891 -1.508 1.00 0.00 C ATOM 0 H TRP A 48 1.056 -6.977 -8.615 1.00 0.00 H new ATOM 0 HA TRP A 48 2.562 -8.045 -6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.753 -5.866 -6.666 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.227 -5.018 -6.515 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.425 -7.443 -4.386 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.108 -6.870 -1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.824 -3.850 -4.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.501 -5.129 -0.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.059 -2.774 -2.861 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.776 -3.400 -0.634 1.00 0.00 H new ATOM 707 N GLN A 49 0.394 -8.126 -5.281 1.00 0.00 N ATOM 708 CA GLN A 49 -0.871 -8.214 -4.576 1.00 0.00 C ATOM 709 C GLN A 49 -0.633 -8.011 -3.090 1.00 0.00 C ATOM 710 O GLN A 49 0.472 -8.247 -2.592 1.00 0.00 O ATOM 711 CB GLN A 49 -1.557 -9.555 -4.836 1.00 0.00 C ATOM 712 CG GLN A 49 -3.014 -9.410 -5.242 1.00 0.00 C ATOM 713 CD GLN A 49 -3.963 -9.838 -4.143 1.00 0.00 C ATOM 714 OE1 GLN A 49 -4.123 -11.026 -3.878 1.00 0.00 O ATOM 715 NE2 GLN A 49 -4.598 -8.876 -3.495 1.00 0.00 N ATOM 0 H GLN A 49 1.080 -8.829 -5.006 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.535 -7.432 -4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.018 -10.086 -5.621 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.496 -10.168 -3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.213 -8.372 -5.507 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.201 -10.008 -6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.437 -7.900 -3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.248 -9.110 -2.745 1.00 0.00 H new ATOM 724 N CYS A 50 -1.610 -7.427 -2.423 1.00 0.00 N ATOM 725 CA CYS A 50 -1.445 -6.994 -1.054 1.00 0.00 C ATOM 726 C CYS A 50 -1.375 -8.140 -0.058 1.00 0.00 C ATOM 727 O CYS A 50 -2.295 -8.953 0.044 1.00 0.00 O ATOM 728 CB CYS A 50 -2.608 -6.102 -0.686 1.00 0.00 C ATOM 729 SG CYS A 50 -3.942 -6.100 -1.921 1.00 0.00 S ATOM 0 H CYS A 50 -2.534 -7.241 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.492 -6.467 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.013 -6.424 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.246 -5.083 -0.553 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.157 -4.883 -2.325 1.00 0.00 H new ATOM 734 N PRO A 51 -0.398 -8.065 0.844 1.00 0.00 N ATOM 735 CA PRO A 51 -0.341 -8.912 2.014 1.00 0.00 C ATOM 736 C PRO A 51 -1.145 -8.293 3.156 1.00 0.00 C ATOM 737 O PRO A 51 -0.987 -8.667 4.318 1.00 0.00 O ATOM 738 CB PRO A 51 1.148 -8.912 2.342 1.00 0.00 C ATOM 739 CG PRO A 51 1.649 -7.576 1.886 1.00 0.00 C ATOM 740 CD PRO A 51 0.645 -7.031 0.892 1.00 0.00 C ATOM 0 HA PRO A 51 -0.754 -9.909 1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.316 -9.052 3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.665 -9.723 1.828 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.758 -6.898 2.732 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.632 -7.672 1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.242 -6.071 1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.097 -6.873 -0.087 1.00 0.00 H new ATOM 748 N ARG A 52 -1.934 -7.271 2.815 1.00 0.00 N ATOM 749 CA ARG A 52 -2.690 -6.515 3.802 1.00 0.00 C ATOM 750 C ARG A 52 -4.173 -6.439 3.446 1.00 0.00 C ATOM 751 O ARG A 52 -5.003 -7.040 4.129 1.00 0.00 O ATOM 752 CB ARG A 52 -2.114 -5.104 3.952 1.00 0.00 C ATOM 753 CG ARG A 52 -2.640 -4.359 5.172 1.00 0.00 C ATOM 754 CD ARG A 52 -2.237 -5.046 6.471 1.00 0.00 C ATOM 755 NE ARG A 52 -3.281 -5.945 6.967 1.00 0.00 N ATOM 756 CZ ARG A 52 -3.087 -7.238 7.239 1.00 0.00 C ATOM 757 NH1 ARG A 52 -1.890 -7.780 7.066 1.00 0.00 N ATOM 758 NH2 ARG A 52 -4.095 -7.993 7.669 1.00 0.00 N ATOM 0 H ARG A 52 -2.063 -6.951 1.855 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.602 -7.042 4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.028 -5.169 4.016 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.347 -4.528 3.056 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.258 -3.338 5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.727 -4.293 5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.319 -5.611 6.312 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.020 -4.292 7.227 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.214 -5.560 7.114 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.116 -7.209 6.725 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.742 -8.768 7.274 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -5.022 -7.585 7.792 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.941 -8.980 7.875 1.00 0.00 H new