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 23 CYS SG : rot -85:sc= 0.998 USER MOD Set 1.2: A 30 SER OG : rot 85:sc= 2.29 USER MOD Set 2.1: A 24 CYS SG : rot 90:sc= -1.82! USER MOD Set 2.2: A 26 THR OG1 : rot 33:sc= 1.11 USER MOD Set 2.3: A 27 CYS SG : rot 62:sc= 0.869 USER MOD Set 2.4: A 29 SER OG : rot 118:sc= 1.15 USER MOD Set 2.5: A 50 CYS SG : rot 99:sc= -1.01! USER MOD Set 3.1: A 12 CYS SG : rot 146:sc= 0.758 USER MOD Set 3.2: A 15 CYS SG : rot 78:sc= -0.609 USER MOD Set 3.3: A 32 HIS :FLIP no HD1:sc= -0.0265 F(o=-9.4,f=-8.6) USER MOD Set 3.4: A 35 CYS SG : rot -147:sc= -8.68! USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.999 USER MOD Single : A 34 HIS : no HD1:sc= -0.0957 K(o=-0.096,f=-1.3) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -6.807 5.125 -2.555 1.00 0.00 N ATOM 108 CA MET A 9 -6.221 5.720 -1.366 1.00 0.00 C ATOM 109 C MET A 9 -4.872 6.339 -1.705 1.00 0.00 C ATOM 110 O MET A 9 -3.877 5.629 -1.846 1.00 0.00 O ATOM 111 CB MET A 9 -6.057 4.654 -0.281 1.00 0.00 C ATOM 112 CG MET A 9 -6.107 5.196 1.138 1.00 0.00 C ATOM 113 SD MET A 9 -5.731 3.934 2.370 1.00 0.00 S ATOM 114 CE MET A 9 -7.136 4.111 3.471 1.00 0.00 C ATOM 0 HA MET A 9 -6.882 6.503 -0.995 1.00 0.00 H new ATOM 0 HB2 MET A 9 -6.841 3.907 -0.400 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.105 4.144 -0.430 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.397 6.018 1.235 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.098 5.606 1.333 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.050 3.396 4.289 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.157 5.123 3.875 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.057 3.922 2.919 1.00 0.00 H new ATOM 124 N GLU A 10 -4.853 7.652 -1.895 1.00 0.00 N ATOM 125 CA GLU A 10 -3.636 8.355 -2.297 1.00 0.00 C ATOM 126 C GLU A 10 -2.718 8.605 -1.102 1.00 0.00 C ATOM 127 O GLU A 10 -2.067 9.652 -1.009 1.00 0.00 O ATOM 128 CB GLU A 10 -3.981 9.686 -2.978 1.00 0.00 C ATOM 129 CG GLU A 10 -5.294 9.667 -3.745 1.00 0.00 C ATOM 130 CD GLU A 10 -6.447 10.228 -2.938 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.623 9.814 -1.775 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.184 11.089 -3.459 1.00 0.00 O ATOM 0 H GLU A 10 -5.667 8.255 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.108 7.718 -3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.026 10.469 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.176 9.951 -3.663 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.183 10.244 -4.663 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.525 8.643 -4.038 1.00 0.00 H new ATOM 139 N PHE A 11 -2.613 7.610 -0.232 1.00 0.00 N ATOM 140 CA PHE A 11 -1.729 7.676 0.917 1.00 0.00 C ATOM 141 C PHE A 11 -1.610 6.304 1.572 1.00 0.00 C ATOM 142 O PHE A 11 -2.478 5.447 1.397 1.00 0.00 O ATOM 143 CB PHE A 11 -2.223 8.716 1.930 1.00 0.00 C ATOM 144 CG PHE A 11 -3.558 8.401 2.549 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.739 8.724 1.899 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.628 7.794 3.791 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.963 8.444 2.476 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.848 7.509 4.373 1.00 0.00 C ATOM 149 CZ PHE A 11 -6.018 7.834 3.713 1.00 0.00 C ATOM 0 H PHE A 11 -3.138 6.738 -0.305 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.742 7.985 0.572 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.482 8.811 2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.286 9.685 1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.702 9.200 0.930 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.717 7.540 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.876 8.702 1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.887 7.033 5.342 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.974 7.611 4.164 1.00 0.00 H new ATOM 159 N CYS A 12 -0.499 6.088 2.264 1.00 0.00 N ATOM 160 CA CYS A 12 -0.233 4.817 2.927 1.00 0.00 C ATOM 161 C CYS A 12 -1.289 4.512 3.980 1.00 0.00 C ATOM 162 O CYS A 12 -1.726 5.402 4.709 1.00 0.00 O ATOM 163 CB CYS A 12 1.135 4.839 3.605 1.00 0.00 C ATOM 164 SG CYS A 12 2.528 5.018 2.485 1.00 0.00 S ATOM 0 H CYS A 12 0.238 6.783 2.381 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.255 4.044 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.156 5.659 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.259 3.916 4.172 1.00 0.00 H new ATOM 0 HG CYS A 12 3.460 5.719 3.060 1.00 0.00 H new ATOM 170 N ARG A 13 -1.595 3.235 4.147 1.00 0.00 N ATOM 171 CA ARG A 13 -2.510 2.805 5.200 1.00 0.00 C ATOM 172 C ARG A 13 -1.843 2.923 6.574 1.00 0.00 C ATOM 173 O ARG A 13 -2.515 2.950 7.602 1.00 0.00 O ATOM 174 CB ARG A 13 -2.973 1.367 4.962 1.00 0.00 C ATOM 175 CG ARG A 13 -4.249 1.271 4.145 1.00 0.00 C ATOM 176 CD ARG A 13 -4.854 -0.123 4.210 1.00 0.00 C ATOM 177 NE ARG A 13 -5.652 -0.423 3.024 1.00 0.00 N ATOM 178 CZ ARG A 13 -6.934 -0.084 2.879 1.00 0.00 C ATOM 179 NH1 ARG A 13 -7.610 0.433 3.902 1.00 0.00 N ATOM 180 NH2 ARG A 13 -7.545 -0.300 1.721 1.00 0.00 N ATOM 0 H ARG A 13 -1.226 2.478 3.571 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.382 3.458 5.177 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.182 0.818 4.452 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.129 0.880 5.924 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.972 1.999 4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.037 1.528 3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.058 -0.861 4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.479 -0.207 5.099 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.201 -0.923 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.148 0.571 4.801 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.590 0.691 3.787 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.034 -0.724 0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.525 -0.042 1.606 1.00 0.00 H new ATOM 194 N VAL A 14 -0.517 3.021 6.578 1.00 0.00 N ATOM 195 CA VAL A 14 0.241 3.172 7.819 1.00 0.00 C ATOM 196 C VAL A 14 0.829 4.578 7.924 1.00 0.00 C ATOM 197 O VAL A 14 0.327 5.423 8.662 1.00 0.00 O ATOM 198 CB VAL A 14 1.387 2.141 7.914 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.893 2.041 9.341 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.936 0.778 7.409 1.00 0.00 C ATOM 0 H VAL A 14 0.057 2.999 5.735 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.455 3.001 8.641 1.00 0.00 H new ATOM 0 HB VAL A 14 2.205 2.482 7.279 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.700 1.310 9.390 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.264 3.014 9.665 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.079 1.727 9.995 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.761 0.070 7.486 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.098 0.426 8.011 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.625 0.860 6.367 1.00 0.00 H new ATOM 210 N CYS A 15 1.866 4.825 7.135 1.00 0.00 N ATOM 211 CA CYS A 15 2.562 6.105 7.095 1.00 0.00 C ATOM 212 C CYS A 15 1.843 7.208 6.312 1.00 0.00 C ATOM 213 O CYS A 15 2.335 8.333 6.270 1.00 0.00 O ATOM 214 CB CYS A 15 3.985 5.841 6.604 1.00 0.00 C ATOM 215 SG CYS A 15 4.182 4.167 5.896 1.00 0.00 S ATOM 0 H CYS A 15 2.253 4.132 6.495 1.00 0.00 H new ATOM 0 HA CYS A 15 2.582 6.519 8.103 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.250 6.584 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.681 5.965 7.434 1.00 0.00 H new ATOM 0 HG CYS A 15 3.690 4.144 4.693 1.00 0.00 H new ATOM 220 N LYS A 16 0.569 6.956 5.998 1.00 0.00 N ATOM 221 CA LYS A 16 -0.369 7.989 5.520 1.00 0.00 C ATOM 222 C LYS A 16 0.247 8.979 4.527 1.00 0.00 C ATOM 223 O LYS A 16 -0.093 10.164 4.534 1.00 0.00 O ATOM 224 CB LYS A 16 -0.926 8.764 6.716 1.00 0.00 C ATOM 225 CG LYS A 16 -2.388 8.480 7.000 1.00 0.00 C ATOM 226 CD LYS A 16 -2.934 9.423 8.051 1.00 0.00 C ATOM 227 CE LYS A 16 -4.352 9.849 7.723 1.00 0.00 C ATOM 228 NZ LYS A 16 -4.385 11.134 6.977 1.00 0.00 N ATOM 0 H LYS A 16 0.153 6.027 6.067 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.158 7.460 4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.339 8.519 7.601 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.801 9.832 6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.966 8.581 6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.502 7.450 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.914 8.936 9.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.294 10.303 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.837 9.073 7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.924 9.950 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.372 11.391 6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.945 11.881 7.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.861 11.031 6.084 1.00 0.00 H new ATOM 242 N ASP A 17 1.192 8.523 3.728 1.00 0.00 N ATOM 243 CA ASP A 17 1.906 9.417 2.831 1.00 0.00 C ATOM 244 C ASP A 17 1.694 9.033 1.378 1.00 0.00 C ATOM 245 O ASP A 17 1.291 7.911 1.078 1.00 0.00 O ATOM 246 CB ASP A 17 3.399 9.403 3.150 1.00 0.00 C ATOM 247 CG ASP A 17 4.027 8.060 2.872 1.00 0.00 C ATOM 248 OD1 ASP A 17 3.850 7.133 3.693 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.687 7.913 1.825 1.00 0.00 O ATOM 0 H ASP A 17 1.483 7.547 3.680 1.00 0.00 H new ATOM 0 HA ASP A 17 1.509 10.421 2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.903 10.167 2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.548 9.662 4.198 1.00 0.00 H new ATOM 254 N GLY A 18 1.992 9.966 0.488 1.00 0.00 N ATOM 255 CA GLY A 18 1.868 9.723 -0.934 1.00 0.00 C ATOM 256 C GLY A 18 3.167 9.992 -1.664 1.00 0.00 C ATOM 257 O GLY A 18 4.231 10.063 -1.044 1.00 0.00 O ATOM 0 H GLY A 18 2.322 10.900 0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.564 8.690 -1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.082 10.357 -1.344 1.00 0.00 H new ATOM 261 N GLY A 19 3.093 10.141 -2.979 1.00 0.00 N ATOM 262 CA GLY A 19 4.285 10.392 -3.769 1.00 0.00 C ATOM 263 C GLY A 19 4.616 9.224 -4.667 1.00 0.00 C ATOM 264 O GLY A 19 3.850 8.901 -5.576 1.00 0.00 O ATOM 0 H GLY A 19 2.227 10.093 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.139 11.286 -4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.126 10.591 -3.105 1.00 0.00 H new ATOM 268 N GLU A 20 5.685 8.511 -4.336 1.00 0.00 N ATOM 269 CA GLU A 20 6.028 7.284 -5.037 1.00 0.00 C ATOM 270 C GLU A 20 5.237 6.130 -4.436 1.00 0.00 C ATOM 271 O GLU A 20 5.761 5.338 -3.653 1.00 0.00 O ATOM 272 CB GLU A 20 7.531 7.007 -4.945 1.00 0.00 C ATOM 273 CG GLU A 20 8.003 5.895 -5.868 1.00 0.00 C ATOM 274 CD GLU A 20 8.437 6.405 -7.224 1.00 0.00 C ATOM 275 OE1 GLU A 20 7.565 6.672 -8.077 1.00 0.00 O ATOM 276 OE2 GLU A 20 9.657 6.535 -7.447 1.00 0.00 O ATOM 0 H GLU A 20 6.329 8.763 -3.586 1.00 0.00 H new ATOM 0 HA GLU A 20 5.773 7.391 -6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.076 7.921 -5.183 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.781 6.745 -3.917 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.834 5.368 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.199 5.170 -5.997 1.00 0.00 H new ATOM 283 N LEU A 21 3.937 6.160 -4.661 1.00 0.00 N ATOM 284 CA LEU A 21 3.035 5.231 -4.014 1.00 0.00 C ATOM 285 C LEU A 21 2.782 4.007 -4.879 1.00 0.00 C ATOM 286 O LEU A 21 2.358 4.120 -6.031 1.00 0.00 O ATOM 287 CB LEU A 21 1.714 5.930 -3.693 1.00 0.00 C ATOM 288 CG LEU A 21 1.258 5.836 -2.236 1.00 0.00 C ATOM 289 CD1 LEU A 21 2.434 5.996 -1.281 1.00 0.00 C ATOM 290 CD2 LEU A 21 0.194 6.882 -1.955 1.00 0.00 C ATOM 0 H LEU A 21 3.482 6.822 -5.290 1.00 0.00 H new ATOM 0 HA LEU A 21 3.503 4.894 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.806 6.983 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.935 5.507 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 21 0.831 4.846 -2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.080 5.925 -0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.165 5.209 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.900 6.969 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.124 6.807 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.603 7.876 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.662 6.715 -2.609 1.00 0.00 H new ATOM 302 N LEU A 22 2.981 2.842 -4.291 1.00 0.00 N ATOM 303 CA LEU A 22 2.687 1.588 -4.953 1.00 0.00 C ATOM 304 C LEU A 22 1.311 1.109 -4.523 1.00 0.00 C ATOM 305 O LEU A 22 1.055 0.934 -3.332 1.00 0.00 O ATOM 306 CB LEU A 22 3.746 0.540 -4.605 1.00 0.00 C ATOM 307 CG LEU A 22 4.931 0.475 -5.564 1.00 0.00 C ATOM 308 CD1 LEU A 22 6.115 1.233 -4.990 1.00 0.00 C ATOM 309 CD2 LEU A 22 5.307 -0.970 -5.843 1.00 0.00 C ATOM 0 H LEU A 22 3.349 2.740 -3.345 1.00 0.00 H new ATOM 0 HA LEU A 22 2.699 1.738 -6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.121 0.744 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.269 -0.440 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 22 4.644 0.944 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.953 1.178 -5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.839 2.276 -4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.404 0.789 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.154 -1.000 -6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.579 -1.462 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.459 -1.487 -6.292 1.00 0.00 H new ATOM 321 N CYS A 23 0.398 1.021 -5.471 1.00 0.00 N ATOM 322 CA CYS A 23 -0.979 0.654 -5.170 1.00 0.00 C ATOM 323 C CYS A 23 -1.236 -0.812 -5.487 1.00 0.00 C ATOM 324 O CYS A 23 -0.537 -1.409 -6.308 1.00 0.00 O ATOM 325 CB CYS A 23 -1.946 1.528 -5.974 1.00 0.00 C ATOM 326 SG CYS A 23 -1.498 3.280 -6.022 1.00 0.00 S ATOM 0 H CYS A 23 0.582 1.198 -6.459 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.144 0.814 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.997 1.150 -6.995 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.945 1.432 -5.548 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.975 3.879 -4.971 1.00 0.00 H new ATOM 332 N CYS A 24 -2.241 -1.379 -4.831 1.00 0.00 N ATOM 333 CA CYS A 24 -2.638 -2.756 -5.053 1.00 0.00 C ATOM 334 C CYS A 24 -3.072 -3.000 -6.496 1.00 0.00 C ATOM 335 O CYS A 24 -3.245 -2.070 -7.289 1.00 0.00 O ATOM 336 CB CYS A 24 -3.799 -3.097 -4.128 1.00 0.00 C ATOM 337 SG CYS A 24 -4.255 -4.857 -4.055 1.00 0.00 S ATOM 0 H CYS A 24 -2.801 -0.893 -4.131 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.774 -3.388 -4.846 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.548 -2.763 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.672 -2.527 -4.445 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.577 -5.442 -3.113 1.00 0.00 H new ATOM 342 N ASP A 25 -3.405 -4.249 -6.759 1.00 0.00 N ATOM 343 CA ASP A 25 -3.974 -4.654 -8.029 1.00 0.00 C ATOM 344 C ASP A 25 -5.432 -5.030 -7.832 1.00 0.00 C ATOM 345 O ASP A 25 -6.135 -5.371 -8.781 1.00 0.00 O ATOM 346 CB ASP A 25 -3.212 -5.851 -8.595 1.00 0.00 C ATOM 347 CG ASP A 25 -3.180 -5.863 -10.108 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.700 -4.878 -10.708 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.620 -6.873 -10.705 1.00 0.00 O ATOM 0 H ASP A 25 -3.288 -5.014 -6.095 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.898 -3.824 -8.731 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.191 -5.839 -8.215 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.674 -6.772 -8.238 1.00 0.00 H new ATOM 354 N THR A 26 -5.868 -5.012 -6.578 1.00 0.00 N ATOM 355 CA THR A 26 -7.230 -5.388 -6.243 1.00 0.00 C ATOM 356 C THR A 26 -7.883 -4.342 -5.339 1.00 0.00 C ATOM 357 O THR A 26 -8.933 -3.789 -5.682 1.00 0.00 O ATOM 358 CB THR A 26 -7.280 -6.777 -5.570 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.130 -6.980 -4.731 1.00 0.00 O ATOM 360 CG2 THR A 26 -7.328 -7.877 -6.617 1.00 0.00 C ATOM 0 H THR A 26 -5.296 -4.741 -5.779 1.00 0.00 H new ATOM 0 HA THR A 26 -7.791 -5.439 -7.176 1.00 0.00 H new ATOM 0 HB THR A 26 -8.182 -6.816 -4.960 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.856 -6.125 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.363 -8.848 -6.123 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.217 -7.752 -7.235 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.439 -7.821 -7.245 1.00 0.00 H new ATOM 368 N CYS A 27 -7.217 -4.003 -4.240 1.00 0.00 N ATOM 369 CA CYS A 27 -7.697 -2.951 -3.356 1.00 0.00 C ATOM 370 C CYS A 27 -7.183 -1.589 -3.832 1.00 0.00 C ATOM 371 O CYS A 27 -6.291 -1.518 -4.675 1.00 0.00 O ATOM 372 CB CYS A 27 -7.245 -3.215 -1.911 1.00 0.00 C ATOM 373 SG CYS A 27 -6.838 -4.956 -1.546 1.00 0.00 S ATOM 0 H CYS A 27 -6.345 -4.441 -3.942 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.787 -2.945 -3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.370 -2.600 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.034 -2.891 -1.233 1.00 0.00 H new ATOM 0 HG CYS A 27 -5.849 -5.337 -2.298 1.00 0.00 H new ATOM 378 N PRO A 28 -7.778 -0.488 -3.355 1.00 0.00 N ATOM 379 CA PRO A 28 -7.382 0.853 -3.769 1.00 0.00 C ATOM 380 C PRO A 28 -6.272 1.434 -2.893 1.00 0.00 C ATOM 381 O PRO A 28 -5.979 2.626 -2.956 1.00 0.00 O ATOM 382 CB PRO A 28 -8.674 1.643 -3.597 1.00 0.00 C ATOM 383 CG PRO A 28 -9.364 0.991 -2.446 1.00 0.00 C ATOM 384 CD PRO A 28 -8.944 -0.458 -2.449 1.00 0.00 C ATOM 0 HA PRO A 28 -6.973 0.875 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.471 2.695 -3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.285 1.605 -4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.088 1.471 -1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.446 1.080 -2.543 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.681 -0.800 -1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.745 -1.105 -2.807 1.00 0.00 H new ATOM 392 N SER A 29 -5.704 0.601 -2.035 1.00 0.00 N ATOM 393 CA SER A 29 -4.677 1.039 -1.098 1.00 0.00 C ATOM 394 C SER A 29 -3.338 1.265 -1.793 1.00 0.00 C ATOM 395 O SER A 29 -3.016 0.598 -2.778 1.00 0.00 O ATOM 396 CB SER A 29 -4.518 -0.002 0.005 1.00 0.00 C ATOM 397 OG SER A 29 -5.442 -1.067 -0.167 1.00 0.00 O ATOM 0 H SER A 29 -5.938 -0.389 -1.967 1.00 0.00 H new ATOM 0 HA SER A 29 -4.993 1.991 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.501 -0.393 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.673 0.466 0.977 1.00 0.00 H new ATOM 0 HG SER A 29 -4.953 -1.905 -0.303 1.00 0.00 H new ATOM 403 N SER A 30 -2.546 2.178 -1.243 1.00 0.00 N ATOM 404 CA SER A 30 -1.219 2.460 -1.763 1.00 0.00 C ATOM 405 C SER A 30 -0.213 2.594 -0.624 1.00 0.00 C ATOM 406 O SER A 30 -0.592 2.875 0.518 1.00 0.00 O ATOM 407 CB SER A 30 -1.242 3.734 -2.602 1.00 0.00 C ATOM 408 OG SER A 30 -2.482 3.892 -3.269 1.00 0.00 O ATOM 0 H SER A 30 -2.805 2.738 -0.431 1.00 0.00 H new ATOM 0 HA SER A 30 -0.912 1.628 -2.396 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.059 4.597 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.435 3.704 -3.334 1.00 0.00 H new ATOM 0 HG SER A 30 -3.122 4.330 -2.670 1.00 0.00 H new ATOM 414 N TYR A 31 1.042 2.254 -0.905 1.00 0.00 N ATOM 415 CA TYR A 31 2.075 2.213 0.126 1.00 0.00 C ATOM 416 C TYR A 31 3.424 2.710 -0.402 1.00 0.00 C ATOM 417 O TYR A 31 3.585 2.946 -1.600 1.00 0.00 O ATOM 418 CB TYR A 31 2.254 0.773 0.627 1.00 0.00 C ATOM 419 CG TYR A 31 1.050 0.176 1.329 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.880 0.316 2.700 1.00 0.00 C ATOM 421 CD2 TYR A 31 0.103 -0.553 0.622 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.204 -0.246 3.343 1.00 0.00 C ATOM 423 CE2 TYR A 31 -0.980 -1.122 1.259 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.130 -0.965 2.619 1.00 0.00 C ATOM 425 OH TYR A 31 -2.203 -1.537 3.265 1.00 0.00 O ATOM 0 H TYR A 31 1.368 2.003 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 31 1.751 2.867 0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.509 0.140 -0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.102 0.747 1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.607 0.873 3.272 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.216 -0.677 -0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.326 -0.123 4.409 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.706 -1.688 0.694 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.764 -2.008 2.614 1.00 0.00 H new ATOM 435 N HIS A 32 4.425 2.614 0.471 1.00 0.00 N ATOM 436 CA HIS A 32 5.834 2.753 0.107 1.00 0.00 C ATOM 437 C HIS A 32 6.263 1.437 -0.553 1.00 0.00 C ATOM 438 O HIS A 32 5.457 0.770 -1.204 1.00 0.00 O ATOM 439 CB HIS A 32 6.699 2.957 1.377 1.00 0.00 C ATOM 440 CG HIS A 32 6.874 4.361 1.890 1.00 0.00 C ATOM 441 ND1 HIS A 32 7.896 5.228 1.678 1.00 0.00 N flip ATOM 442 CD2 HIS A 32 6.034 4.899 2.841 1.00 0.00 C flip ATOM 443 CE1 HIS A 32 7.694 6.301 2.511 1.00 0.00 C flip ATOM 444 NE2 HIS A 32 6.561 6.057 3.190 1.00 0.00 N flip ATOM 0 H HIS A 32 4.278 2.435 1.464 1.00 0.00 H new ATOM 0 HA HIS A 32 5.965 3.608 -0.557 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.263 2.360 2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.689 2.548 1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.125 4.460 3.224 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.325 7.173 2.603 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.160 6.686 3.886 1.00 0.00 H new ATOM 452 N ILE A 33 7.425 0.939 -0.157 1.00 0.00 N ATOM 453 CA ILE A 33 7.813 -0.417 -0.488 1.00 0.00 C ATOM 454 C ILE A 33 8.103 -1.202 0.796 1.00 0.00 C ATOM 455 O ILE A 33 8.677 -2.288 0.753 1.00 0.00 O ATOM 456 CB ILE A 33 9.053 -0.461 -1.420 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.307 0.028 -0.693 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.810 0.371 -2.671 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.582 -0.621 -1.191 1.00 0.00 C ATOM 0 H ILE A 33 8.112 1.455 0.393 1.00 0.00 H new ATOM 0 HA ILE A 33 6.982 -0.873 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 33 9.214 -1.498 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.388 1.109 -0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.200 -0.169 0.374 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.690 0.329 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.949 -0.025 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.617 1.406 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.432 -0.229 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.521 -1.700 -1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.712 -0.402 -2.251 1.00 0.00 H new ATOM 470 N HIS A 34 7.784 -0.608 1.954 1.00 0.00 N ATOM 471 CA HIS A 34 8.166 -1.211 3.231 1.00 0.00 C ATOM 472 C HIS A 34 7.255 -0.801 4.398 1.00 0.00 C ATOM 473 O HIS A 34 7.631 -0.972 5.559 1.00 0.00 O ATOM 474 CB HIS A 34 9.623 -0.841 3.564 1.00 0.00 C ATOM 475 CG HIS A 34 9.873 0.639 3.686 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.848 1.470 2.587 1.00 0.00 N ATOM 477 CD2 HIS A 34 10.152 1.377 4.788 1.00 0.00 C ATOM 478 CE1 HIS A 34 10.108 2.682 3.046 1.00 0.00 C ATOM 479 NE2 HIS A 34 10.299 2.675 4.373 1.00 0.00 N ATOM 0 H HIS A 34 7.273 0.271 2.030 1.00 0.00 H new ATOM 0 HA HIS A 34 8.058 -2.289 3.110 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.903 -1.324 4.500 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.275 -1.245 2.789 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.241 1.012 5.800 1.00 0.00 H new ATOM 0 HE1 HIS A 34 10.160 3.567 2.429 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.513 3.481 4.961 1.00 0.00 H new ATOM 487 N CYS A 35 6.074 -0.260 4.112 1.00 0.00 N ATOM 488 CA CYS A 35 5.163 0.154 5.178 1.00 0.00 C ATOM 489 C CYS A 35 4.643 -1.055 5.947 1.00 0.00 C ATOM 490 O CYS A 35 4.601 -1.062 7.180 1.00 0.00 O ATOM 491 CB CYS A 35 3.982 0.918 4.595 1.00 0.00 C ATOM 492 SG CYS A 35 4.381 1.804 3.065 1.00 0.00 S ATOM 0 H CYS A 35 5.728 -0.099 3.166 1.00 0.00 H new ATOM 0 HA CYS A 35 5.717 0.799 5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.168 0.220 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.619 1.631 5.335 1.00 0.00 H new ATOM 0 HG CYS A 35 3.685 2.901 3.004 1.00 0.00 H new ATOM 497 N LEU A 36 4.184 -2.038 5.188 1.00 0.00 N ATOM 498 CA LEU A 36 3.570 -3.240 5.735 1.00 0.00 C ATOM 499 C LEU A 36 4.565 -4.071 6.541 1.00 0.00 C ATOM 500 O LEU A 36 5.778 -3.858 6.471 1.00 0.00 O ATOM 501 CB LEU A 36 2.985 -4.085 4.598 1.00 0.00 C ATOM 502 CG LEU A 36 3.595 -3.828 3.216 1.00 0.00 C ATOM 503 CD1 LEU A 36 3.855 -5.137 2.493 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.681 -2.940 2.386 1.00 0.00 C ATOM 0 H LEU A 36 4.227 -2.025 4.169 1.00 0.00 H new ATOM 0 HA LEU A 36 2.775 -2.929 6.413 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.115 -5.139 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.912 -3.901 4.544 1.00 0.00 H new ATOM 0 HG LEU A 36 4.547 -3.315 3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.288 -4.932 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.548 -5.744 3.076 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.916 -5.677 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.131 -2.768 1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.715 -3.429 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.542 -1.986 2.894 1.00 0.00 H new ATOM 516 N ARG A 37 4.036 -5.043 7.278 1.00 0.00 N ATOM 517 CA ARG A 37 4.855 -5.948 8.079 1.00 0.00 C ATOM 518 C ARG A 37 5.849 -6.726 7.206 1.00 0.00 C ATOM 519 O ARG A 37 7.054 -6.658 7.444 1.00 0.00 O ATOM 520 CB ARG A 37 3.964 -6.906 8.877 1.00 0.00 C ATOM 521 CG ARG A 37 3.851 -6.560 10.355 1.00 0.00 C ATOM 522 CD ARG A 37 3.754 -5.060 10.582 1.00 0.00 C ATOM 523 NE ARG A 37 2.378 -4.622 10.818 1.00 0.00 N ATOM 524 CZ ARG A 37 1.931 -3.392 10.558 1.00 0.00 C ATOM 525 NH1 ARG A 37 2.735 -2.492 10.008 1.00 0.00 N ATOM 526 NH2 ARG A 37 0.676 -3.074 10.841 1.00 0.00 N ATOM 0 H ARG A 37 3.034 -5.225 7.337 1.00 0.00 H new ATOM 0 HA ARG A 37 5.435 -5.347 8.779 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.966 -6.909 8.438 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.358 -7.918 8.780 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.972 -7.048 10.776 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.718 -6.952 10.887 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.373 -4.783 11.436 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.156 -4.537 9.714 1.00 0.00 H new ATOM 0 HE ARG A 37 1.720 -5.299 11.205 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.699 -2.739 9.782 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.390 -1.553 9.811 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.055 -3.769 11.256 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.331 -2.135 10.644 1.00 0.00 H new ATOM 540 N PRO A 38 5.385 -7.421 6.139 1.00 0.00 N ATOM 541 CA PRO A 38 6.277 -8.104 5.205 1.00 0.00 C ATOM 542 C PRO A 38 6.906 -7.113 4.225 1.00 0.00 C ATOM 543 O PRO A 38 6.560 -7.081 3.046 1.00 0.00 O ATOM 544 CB PRO A 38 5.357 -9.094 4.463 1.00 0.00 C ATOM 545 CG PRO A 38 3.987 -8.904 5.036 1.00 0.00 C ATOM 546 CD PRO A 38 3.987 -7.563 5.711 1.00 0.00 C ATOM 0 HA PRO A 38 7.108 -8.598 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.360 -8.899 3.391 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.698 -10.120 4.602 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.230 -8.943 4.252 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.751 -9.696 5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.688 -6.766 5.030 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.299 -7.534 6.556 1.00 0.00 H new ATOM 554 N ALA A 39 7.732 -6.225 4.761 1.00 0.00 N ATOM 555 CA ALA A 39 8.326 -5.150 3.983 1.00 0.00 C ATOM 556 C ALA A 39 9.246 -5.683 2.893 1.00 0.00 C ATOM 557 O ALA A 39 9.959 -6.672 3.089 1.00 0.00 O ATOM 558 CB ALA A 39 9.091 -4.212 4.900 1.00 0.00 C ATOM 0 H ALA A 39 8.007 -6.230 5.743 1.00 0.00 H new ATOM 0 HA ALA A 39 7.518 -4.605 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.534 -3.409 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.409 -3.788 5.638 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.880 -4.765 5.410 1.00 0.00 H new ATOM 564 N LEU A 40 9.292 -4.971 1.780 1.00 0.00 N ATOM 565 CA LEU A 40 10.195 -5.309 0.702 1.00 0.00 C ATOM 566 C LEU A 40 11.494 -4.541 0.866 1.00 0.00 C ATOM 567 O LEU A 40 11.497 -3.403 1.332 1.00 0.00 O ATOM 568 CB LEU A 40 9.564 -4.987 -0.656 1.00 0.00 C ATOM 569 CG LEU A 40 8.320 -5.806 -1.004 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.095 -4.907 -1.089 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.526 -6.556 -2.311 1.00 0.00 C ATOM 0 H LEU A 40 8.710 -4.152 1.602 1.00 0.00 H new ATOM 0 HA LEU A 40 10.398 -6.379 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.301 -3.929 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.312 -5.144 -1.433 1.00 0.00 H new ATOM 0 HG LEU A 40 8.154 -6.536 -0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.220 -5.507 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.937 -4.415 -0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.249 -4.154 -1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.631 -7.134 -2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.717 -5.843 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.378 -7.229 -2.214 1.00 0.00 H new ATOM 583 N TYR A 41 12.588 -5.159 0.476 1.00 0.00 N ATOM 584 CA TYR A 41 13.892 -4.522 0.554 1.00 0.00 C ATOM 585 C TYR A 41 14.352 -4.156 -0.843 1.00 0.00 C ATOM 586 O TYR A 41 15.382 -3.508 -1.036 1.00 0.00 O ATOM 587 CB TYR A 41 14.901 -5.446 1.239 1.00 0.00 C ATOM 588 CG TYR A 41 14.439 -5.927 2.597 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.721 -5.198 3.747 1.00 0.00 C ATOM 590 CD2 TYR A 41 13.703 -7.098 2.726 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.278 -5.622 4.984 1.00 0.00 C ATOM 592 CE2 TYR A 41 13.260 -7.529 3.960 1.00 0.00 C ATOM 593 CZ TYR A 41 13.549 -6.788 5.084 1.00 0.00 C ATOM 594 OH TYR A 41 13.098 -7.213 6.316 1.00 0.00 O ATOM 0 H TYR A 41 12.604 -6.107 0.099 1.00 0.00 H new ATOM 0 HA TYR A 41 13.817 -3.614 1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.088 -6.308 0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.849 -4.920 1.350 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.295 -4.286 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 41 13.474 -7.681 1.846 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.501 -5.044 5.868 1.00 0.00 H new ATOM 0 HE2 TYR A 41 12.690 -8.442 4.044 1.00 0.00 H new ATOM 0 HH TYR A 41 12.600 -8.051 6.211 1.00 0.00 H new ATOM 604 N GLU A 42 13.520 -4.510 -1.806 1.00 0.00 N ATOM 605 CA GLU A 42 13.749 -4.168 -3.191 1.00 0.00 C ATOM 606 C GLU A 42 12.521 -3.468 -3.755 1.00 0.00 C ATOM 607 O GLU A 42 11.406 -3.688 -3.283 1.00 0.00 O ATOM 608 CB GLU A 42 14.068 -5.427 -4.002 1.00 0.00 C ATOM 609 CG GLU A 42 15.422 -5.375 -4.687 1.00 0.00 C ATOM 610 CD GLU A 42 15.488 -4.295 -5.741 1.00 0.00 C ATOM 611 OE1 GLU A 42 15.684 -3.114 -5.380 1.00 0.00 O ATOM 612 OE2 GLU A 42 15.338 -4.617 -6.936 1.00 0.00 O ATOM 0 H GLU A 42 12.666 -5.044 -1.645 1.00 0.00 H new ATOM 0 HA GLU A 42 14.602 -3.493 -3.257 1.00 0.00 H new ATOM 0 HB2 GLU A 42 14.036 -6.294 -3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.293 -5.571 -4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 42 16.198 -5.200 -3.941 1.00 0.00 H new ATOM 0 HG3 GLU A 42 15.632 -6.341 -5.146 1.00 0.00 H new ATOM 619 N VAL A 43 12.734 -2.602 -4.732 1.00 0.00 N ATOM 620 CA VAL A 43 11.640 -1.856 -5.336 1.00 0.00 C ATOM 621 C VAL A 43 10.934 -2.708 -6.388 1.00 0.00 C ATOM 622 O VAL A 43 11.553 -3.161 -7.353 1.00 0.00 O ATOM 623 CB VAL A 43 12.133 -0.541 -5.975 1.00 0.00 C ATOM 624 CG1 VAL A 43 10.961 0.313 -6.430 1.00 0.00 C ATOM 625 CG2 VAL A 43 13.004 0.236 -4.998 1.00 0.00 C ATOM 0 H VAL A 43 13.653 -2.398 -5.124 1.00 0.00 H new ATOM 0 HA VAL A 43 10.937 -1.604 -4.542 1.00 0.00 H new ATOM 0 HB VAL A 43 12.732 -0.795 -6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.334 1.234 -6.877 1.00 0.00 H new ATOM 0 HG12 VAL A 43 10.375 -0.236 -7.167 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.332 0.554 -5.573 1.00 0.00 H new ATOM 0 HG21 VAL A 43 13.342 1.160 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.426 0.473 -4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 43 13.868 -0.368 -4.722 1.00 0.00 H new ATOM 635 N PRO A 44 9.651 -3.022 -6.156 1.00 0.00 N ATOM 636 CA PRO A 44 8.877 -3.904 -7.031 1.00 0.00 C ATOM 637 C PRO A 44 8.445 -3.206 -8.316 1.00 0.00 C ATOM 638 O PRO A 44 7.536 -2.371 -8.310 1.00 0.00 O ATOM 639 CB PRO A 44 7.646 -4.279 -6.187 1.00 0.00 C ATOM 640 CG PRO A 44 7.920 -3.767 -4.811 1.00 0.00 C ATOM 641 CD PRO A 44 8.879 -2.628 -4.971 1.00 0.00 C ATOM 0 HA PRO A 44 9.462 -4.766 -7.351 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.741 -3.831 -6.597 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.492 -5.358 -6.179 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.000 -3.436 -4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.346 -4.549 -4.183 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.361 -1.681 -5.121 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.515 -2.508 -4.094 1.00 0.00 H new ATOM 649 N ASP A 45 9.072 -3.582 -9.420 1.00 0.00 N ATOM 650 CA ASP A 45 8.719 -3.040 -10.722 1.00 0.00 C ATOM 651 C ASP A 45 7.661 -3.920 -11.371 1.00 0.00 C ATOM 652 O ASP A 45 7.695 -5.143 -11.235 1.00 0.00 O ATOM 653 CB ASP A 45 9.960 -2.941 -11.614 1.00 0.00 C ATOM 654 CG ASP A 45 9.637 -3.036 -13.094 1.00 0.00 C ATOM 655 OD1 ASP A 45 9.029 -2.092 -13.642 1.00 0.00 O ATOM 656 OD2 ASP A 45 10.002 -4.053 -13.722 1.00 0.00 O ATOM 0 H ASP A 45 9.831 -4.263 -9.439 1.00 0.00 H new ATOM 0 HA ASP A 45 8.314 -2.036 -10.594 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.466 -1.996 -11.418 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.656 -3.737 -11.348 1.00 0.00 H new ATOM 661 N GLY A 46 6.685 -3.296 -12.005 1.00 0.00 N ATOM 662 CA GLY A 46 5.605 -4.043 -12.609 1.00 0.00 C ATOM 663 C GLY A 46 4.339 -3.976 -11.787 1.00 0.00 C ATOM 664 O GLY A 46 3.945 -2.900 -11.330 1.00 0.00 O ATOM 0 H GLY A 46 6.620 -2.284 -12.113 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.409 -3.653 -13.608 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.906 -5.084 -12.726 1.00 0.00 H new ATOM 668 N GLU A 47 3.705 -5.120 -11.585 1.00 0.00 N ATOM 669 CA GLU A 47 2.480 -5.189 -10.800 1.00 0.00 C ATOM 670 C GLU A 47 2.798 -5.267 -9.311 1.00 0.00 C ATOM 671 O GLU A 47 3.907 -5.641 -8.926 1.00 0.00 O ATOM 672 CB GLU A 47 1.647 -6.402 -11.221 1.00 0.00 C ATOM 673 CG GLU A 47 1.631 -6.638 -12.720 1.00 0.00 C ATOM 674 CD GLU A 47 2.437 -7.852 -13.125 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.673 -7.842 -12.937 1.00 0.00 O ATOM 676 OE2 GLU A 47 1.837 -8.824 -13.630 1.00 0.00 O ATOM 0 H GLU A 47 4.019 -6.017 -11.955 1.00 0.00 H new ATOM 0 HA GLU A 47 1.904 -4.282 -10.985 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.039 -7.291 -10.726 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.623 -6.268 -10.872 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.601 -6.762 -13.054 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.026 -5.758 -13.227 1.00 0.00 H new ATOM 683 N TRP A 48 1.819 -4.928 -8.484 1.00 0.00 N ATOM 684 CA TRP A 48 1.972 -4.988 -7.035 1.00 0.00 C ATOM 685 C TRP A 48 0.601 -4.970 -6.365 1.00 0.00 C ATOM 686 O TRP A 48 -0.383 -4.552 -6.975 1.00 0.00 O ATOM 687 CB TRP A 48 2.826 -3.816 -6.526 1.00 0.00 C ATOM 688 CG TRP A 48 3.278 -3.992 -5.108 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.295 -4.784 -4.662 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.710 -3.374 -3.946 1.00 0.00 C ATOM 691 NE1 TRP A 48 4.394 -4.698 -3.294 1.00 0.00 N ATOM 692 CE2 TRP A 48 3.432 -3.839 -2.831 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.660 -2.473 -3.741 1.00 0.00 C ATOM 694 CZ2 TRP A 48 3.136 -3.434 -1.533 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.369 -2.073 -2.452 1.00 0.00 C ATOM 696 CH2 TRP A 48 2.104 -2.553 -1.363 1.00 0.00 C ATOM 0 H TRP A 48 0.902 -4.606 -8.794 1.00 0.00 H new ATOM 0 HA TRP A 48 2.482 -5.917 -6.780 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.699 -3.704 -7.169 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.251 -2.893 -6.606 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.930 -5.390 -5.292 1.00 0.00 H new ATOM 0 HE1 TRP A 48 5.074 -5.193 -2.717 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.087 -2.097 -4.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.701 -3.802 -0.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.560 -1.378 -2.282 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.851 -2.221 -0.367 1.00 0.00 H new ATOM 707 N GLN A 49 0.550 -5.403 -5.109 1.00 0.00 N ATOM 708 CA GLN A 49 -0.684 -5.401 -4.337 1.00 0.00 C ATOM 709 C GLN A 49 -0.375 -5.582 -2.851 1.00 0.00 C ATOM 710 O GLN A 49 0.679 -6.123 -2.498 1.00 0.00 O ATOM 711 CB GLN A 49 -1.624 -6.500 -4.839 1.00 0.00 C ATOM 712 CG GLN A 49 -1.330 -7.879 -4.283 1.00 0.00 C ATOM 713 CD GLN A 49 -2.401 -8.881 -4.650 1.00 0.00 C ATOM 714 OE1 GLN A 49 -2.250 -9.646 -5.604 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.485 -8.889 -3.895 1.00 0.00 N ATOM 0 H GLN A 49 1.359 -5.763 -4.602 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.183 -4.441 -4.467 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.648 -6.230 -4.583 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.567 -6.541 -5.927 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.367 -8.224 -4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.245 -7.821 -3.198 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.568 -8.237 -3.115 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.239 -9.547 -4.092 1.00 0.00 H new ATOM 724 N CYS A 50 -1.243 -5.048 -1.986 1.00 0.00 N ATOM 725 CA CYS A 50 -1.017 -5.096 -0.545 1.00 0.00 C ATOM 726 C CYS A 50 -0.937 -6.536 -0.018 1.00 0.00 C ATOM 727 O CYS A 50 -1.266 -7.488 -0.718 1.00 0.00 O ATOM 728 CB CYS A 50 -2.138 -4.355 0.212 1.00 0.00 C ATOM 729 SG CYS A 50 -3.452 -3.593 -0.797 1.00 0.00 S ATOM 0 H CYS A 50 -2.106 -4.579 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.060 -4.606 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.605 -5.059 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.679 -3.573 0.817 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.488 -4.378 -0.824 1.00 0.00 H new ATOM 734 N PRO A 51 -0.549 -6.713 1.256 1.00 0.00 N ATOM 735 CA PRO A 51 -0.596 -8.005 1.919 1.00 0.00 C ATOM 736 C PRO A 51 -1.924 -8.176 2.661 1.00 0.00 C ATOM 737 O PRO A 51 -2.095 -9.091 3.469 1.00 0.00 O ATOM 738 CB PRO A 51 0.561 -7.897 2.904 1.00 0.00 C ATOM 739 CG PRO A 51 0.576 -6.454 3.304 1.00 0.00 C ATOM 740 CD PRO A 51 -0.048 -5.670 2.170 1.00 0.00 C ATOM 0 HA PRO A 51 -0.520 -8.856 1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.411 -8.547 3.766 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.504 -8.191 2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.017 -6.305 4.228 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.596 -6.117 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.854 -5.027 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.682 -5.025 1.680 1.00 0.00 H new ATOM 748 N ARG A 52 -2.814 -7.207 2.458 1.00 0.00 N ATOM 749 CA ARG A 52 -4.073 -7.136 3.193 1.00 0.00 C ATOM 750 C ARG A 52 -5.238 -7.657 2.362 1.00 0.00 C ATOM 751 O ARG A 52 -6.341 -7.853 2.877 1.00 0.00 O ATOM 752 CB ARG A 52 -4.344 -5.695 3.620 1.00 0.00 C ATOM 753 CG ARG A 52 -4.303 -5.488 5.122 1.00 0.00 C ATOM 754 CD ARG A 52 -3.384 -4.340 5.498 1.00 0.00 C ATOM 755 NE ARG A 52 -2.617 -4.630 6.708 1.00 0.00 N ATOM 756 CZ ARG A 52 -2.799 -4.011 7.874 1.00 0.00 C ATOM 757 NH1 ARG A 52 -3.742 -3.078 7.999 1.00 0.00 N ATOM 758 NH2 ARG A 52 -2.060 -4.344 8.922 1.00 0.00 N ATOM 0 H ARG A 52 -2.683 -6.453 1.783 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.981 -7.770 4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.608 -5.042 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.322 -5.392 3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.309 -5.287 5.491 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.963 -6.403 5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.700 -4.138 4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.975 -3.437 5.650 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.898 -5.351 6.657 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.328 -2.835 7.200 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.878 -2.607 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -1.352 -5.074 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.199 -3.871 9.815 1.00 0.00 H new