USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 187 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 15 CYS SG : rot -173:sc= -1.23 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.756 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.74 K(o=-8.3,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -3.55! C(o=-9.8!,f=-8.3!) USER MOD Single : A 13 HIS : no HD1:sc= -3.07! C(o=-3.1!,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.342 K(o=-0.34,f=-2.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.371 K(o=-0.37,f=-3.7!) USER MOD Single : A 32 GLN : amide:sc= -0.138 K(o=-0.14,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.861 -8.860 -0.539 1.00 0.00 N ATOM 125 CA PRO A 12 -2.291 -8.522 -1.899 1.00 0.00 C ATOM 126 C PRO A 12 -2.271 -7.019 -2.157 1.00 0.00 C ATOM 127 O PRO A 12 -2.697 -6.555 -3.215 1.00 0.00 O ATOM 128 CB PRO A 12 -3.725 -9.055 -1.960 1.00 0.00 C ATOM 129 CG PRO A 12 -4.188 -9.060 -0.544 1.00 0.00 C ATOM 130 CD PRO A 12 -2.973 -9.359 0.288 1.00 0.00 C ATOM 0 HA PRO A 12 -1.630 -8.949 -2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.357 -8.420 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.757 -10.056 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.620 -8.097 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.962 -9.812 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.013 -8.855 1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.877 -10.426 0.489 1.00 0.00 H new ATOM 138 N HIS A 13 -1.772 -6.263 -1.183 1.00 0.00 N ATOM 139 CA HIS A 13 -1.695 -4.811 -1.306 1.00 0.00 C ATOM 140 C HIS A 13 -0.463 -4.270 -0.588 1.00 0.00 C ATOM 141 O HIS A 13 -0.431 -4.200 0.640 1.00 0.00 O ATOM 142 CB HIS A 13 -2.958 -4.163 -0.738 1.00 0.00 C ATOM 143 CG HIS A 13 -4.207 -4.534 -1.477 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.481 -4.100 -2.757 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.257 -5.304 -1.109 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.647 -4.586 -3.144 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.138 -5.321 -2.163 1.00 0.00 N ATOM 0 H HIS A 13 -1.415 -6.631 -0.301 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.614 -4.564 -2.364 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.065 -4.451 0.308 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.841 -3.079 -0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.380 -5.811 -0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.118 -4.412 -4.100 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.027 -5.820 -2.184 1.00 0.00 H new ATOM 155 N GLU A 14 0.548 -3.889 -1.362 1.00 0.00 N ATOM 156 CA GLU A 14 1.782 -3.356 -0.798 1.00 0.00 C ATOM 157 C GLU A 14 1.886 -1.853 -1.040 1.00 0.00 C ATOM 158 O GLU A 14 1.380 -1.337 -2.037 1.00 0.00 O ATOM 159 CB GLU A 14 2.995 -4.066 -1.403 1.00 0.00 C ATOM 160 CG GLU A 14 4.183 -4.152 -0.460 1.00 0.00 C ATOM 161 CD GLU A 14 5.194 -5.197 -0.890 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.779 -6.223 -1.469 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.401 -4.990 -0.646 1.00 0.00 O ATOM 0 H GLU A 14 0.537 -3.940 -2.381 1.00 0.00 H new ATOM 0 HA GLU A 14 1.766 -3.534 0.277 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.704 -5.074 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.298 -3.541 -2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.672 -3.179 -0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.829 -4.386 0.544 1.00 0.00 H new ATOM 170 N CYS A 15 2.546 -1.155 -0.121 1.00 0.00 N ATOM 171 CA CYS A 15 2.717 0.288 -0.233 1.00 0.00 C ATOM 172 C CYS A 15 3.992 0.627 -0.999 1.00 0.00 C ATOM 173 O CYS A 15 5.094 0.278 -0.575 1.00 0.00 O ATOM 174 CB CYS A 15 2.758 0.927 1.157 1.00 0.00 C ATOM 175 SG CYS A 15 2.617 2.743 1.145 1.00 0.00 S ATOM 0 H CYS A 15 2.971 -1.566 0.710 1.00 0.00 H new ATOM 0 HA CYS A 15 1.866 0.688 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.948 0.514 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.692 0.649 1.646 1.00 0.00 H new ATOM 0 HG CYS A 15 2.808 3.201 2.347 1.00 0.00 H new ATOM 180 N ARG A 16 3.834 1.311 -2.128 1.00 0.00 N ATOM 181 CA ARG A 16 4.972 1.696 -2.953 1.00 0.00 C ATOM 182 C ARG A 16 5.594 2.995 -2.448 1.00 0.00 C ATOM 183 O ARG A 16 6.239 3.720 -3.205 1.00 0.00 O ATOM 184 CB ARG A 16 4.540 1.859 -4.412 1.00 0.00 C ATOM 185 CG ARG A 16 5.676 1.687 -5.406 1.00 0.00 C ATOM 186 CD ARG A 16 6.008 0.220 -5.626 1.00 0.00 C ATOM 187 NE ARG A 16 5.162 -0.385 -6.651 1.00 0.00 N ATOM 188 CZ ARG A 16 4.997 -1.696 -6.789 1.00 0.00 C ATOM 189 NH1 ARG A 16 5.616 -2.535 -5.970 1.00 0.00 N ATOM 190 NH2 ARG A 16 4.210 -2.170 -7.746 1.00 0.00 N ATOM 0 H ARG A 16 2.929 1.610 -2.492 1.00 0.00 H new ATOM 0 HA ARG A 16 5.720 0.905 -2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.760 1.131 -4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.100 2.847 -4.544 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.402 2.145 -6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.560 2.211 -5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.054 0.125 -5.917 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.887 -0.323 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 16 4.671 0.233 -7.297 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.221 -2.174 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.488 -3.541 -6.078 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.731 -1.528 -8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.084 -3.177 -7.851 1.00 0.00 H new ATOM 204 N GLU A 17 5.396 3.281 -1.165 1.00 0.00 N ATOM 205 CA GLU A 17 5.937 4.493 -0.561 1.00 0.00 C ATOM 206 C GLU A 17 6.913 4.152 0.562 1.00 0.00 C ATOM 207 O GLU A 17 7.924 4.829 0.748 1.00 0.00 O ATOM 208 CB GLU A 17 4.805 5.368 -0.019 1.00 0.00 C ATOM 209 CG GLU A 17 3.680 5.593 -1.016 1.00 0.00 C ATOM 210 CD GLU A 17 2.964 6.913 -0.799 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.568 7.968 -1.085 1.00 0.00 O ATOM 212 OE2 GLU A 17 1.802 6.890 -0.344 1.00 0.00 O ATOM 0 H GLU A 17 4.866 2.691 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 17 6.475 5.044 -1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.396 4.904 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.214 6.333 0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.085 5.565 -2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.962 4.777 -0.938 1.00 0.00 H new ATOM 219 N CYS A 18 6.601 3.098 1.309 1.00 0.00 N ATOM 220 CA CYS A 18 7.448 2.666 2.414 1.00 0.00 C ATOM 221 C CYS A 18 7.770 1.179 2.304 1.00 0.00 C ATOM 222 O CYS A 18 8.886 0.751 2.593 1.00 0.00 O ATOM 223 CB CYS A 18 6.762 2.953 3.752 1.00 0.00 C ATOM 224 SG CYS A 18 5.195 2.056 3.991 1.00 0.00 S ATOM 0 H CYS A 18 5.767 2.527 1.169 1.00 0.00 H new ATOM 0 HA CYS A 18 8.382 3.226 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.444 2.693 4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.571 4.023 3.828 1.00 0.00 H new ATOM 0 HG CYS A 18 4.442 2.211 2.943 1.00 0.00 H new ATOM 229 N GLY A 19 6.781 0.394 1.884 1.00 0.00 N ATOM 230 CA GLY A 19 6.979 -1.036 1.743 1.00 0.00 C ATOM 231 C GLY A 19 6.062 -1.840 2.644 1.00 0.00 C ATOM 232 O GLY A 19 6.303 -3.021 2.893 1.00 0.00 O ATOM 0 H GLY A 19 5.847 0.724 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.807 -1.323 0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.016 -1.281 1.974 1.00 0.00 H new ATOM 236 N LYS A 20 5.008 -1.198 3.137 1.00 0.00 N ATOM 237 CA LYS A 20 4.051 -1.859 4.016 1.00 0.00 C ATOM 238 C LYS A 20 3.160 -2.816 3.230 1.00 0.00 C ATOM 239 O LYS A 20 3.195 -2.841 2.000 1.00 0.00 O ATOM 240 CB LYS A 20 3.190 -0.821 4.739 1.00 0.00 C ATOM 241 CG LYS A 20 3.772 -0.367 6.067 1.00 0.00 C ATOM 242 CD LYS A 20 2.689 0.135 7.007 1.00 0.00 C ATOM 243 CE LYS A 20 2.118 -0.992 7.853 1.00 0.00 C ATOM 244 NZ LYS A 20 2.938 -1.242 9.071 1.00 0.00 N ATOM 0 H LYS A 20 4.795 -0.220 2.942 1.00 0.00 H new ATOM 0 HA LYS A 20 4.611 -2.435 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.062 0.047 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.198 -1.240 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.305 -1.195 6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.501 0.425 5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.100 0.907 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.890 0.598 6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.098 -0.745 8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.066 -1.903 7.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.516 -2.017 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.905 -1.503 8.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.967 -0.381 9.653 1.00 0.00 H new ATOM 258 N SER A 21 2.363 -3.599 3.948 1.00 0.00 N ATOM 259 CA SER A 21 1.464 -4.559 3.318 1.00 0.00 C ATOM 260 C SER A 21 0.139 -4.639 4.071 1.00 0.00 C ATOM 261 O SER A 21 0.114 -4.718 5.299 1.00 0.00 O ATOM 262 CB SER A 21 2.117 -5.942 3.263 1.00 0.00 C ATOM 263 OG SER A 21 2.232 -6.503 4.559 1.00 0.00 O ATOM 0 H SER A 21 2.321 -3.588 4.967 1.00 0.00 H new ATOM 0 HA SER A 21 1.264 -4.219 2.302 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.525 -6.602 2.629 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.104 -5.864 2.808 1.00 0.00 H new ATOM 0 HG SER A 21 2.651 -7.387 4.497 1.00 0.00 H new ATOM 269 N PHE A 22 -0.960 -4.618 3.325 1.00 0.00 N ATOM 270 CA PHE A 22 -2.289 -4.687 3.920 1.00 0.00 C ATOM 271 C PHE A 22 -3.131 -5.768 3.248 1.00 0.00 C ATOM 272 O PHE A 22 -3.247 -5.807 2.023 1.00 0.00 O ATOM 273 CB PHE A 22 -2.993 -3.333 3.807 1.00 0.00 C ATOM 274 CG PHE A 22 -2.173 -2.187 4.327 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.131 -1.667 3.576 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.445 -1.629 5.566 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.375 -0.612 4.052 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.693 -0.574 6.047 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.657 -0.064 5.289 1.00 0.00 C ATOM 0 H PHE A 22 -0.957 -4.554 2.307 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.175 -4.943 4.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.241 -3.147 2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.934 -3.375 4.355 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.907 -2.091 2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.254 -2.023 6.163 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.435 -0.216 3.458 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.915 -0.149 7.015 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.069 0.761 5.662 1.00 0.00 H new ATOM 289 N SER A 23 -3.716 -6.644 4.059 1.00 0.00 N ATOM 290 CA SER A 23 -4.544 -7.728 3.544 1.00 0.00 C ATOM 291 C SER A 23 -5.703 -7.181 2.717 1.00 0.00 C ATOM 292 O SER A 23 -6.236 -7.866 1.844 1.00 0.00 O ATOM 293 CB SER A 23 -5.081 -8.580 4.695 1.00 0.00 C ATOM 294 OG SER A 23 -5.841 -9.673 4.210 1.00 0.00 O ATOM 0 H SER A 23 -3.632 -6.624 5.075 1.00 0.00 H new ATOM 0 HA SER A 23 -3.923 -8.351 2.900 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.250 -8.949 5.296 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.699 -7.965 5.349 1.00 0.00 H new ATOM 0 HG SER A 23 -6.172 -10.202 4.966 1.00 0.00 H new ATOM 300 N PHE A 24 -6.090 -5.941 3.000 1.00 0.00 N ATOM 301 CA PHE A 24 -7.187 -5.301 2.284 1.00 0.00 C ATOM 302 C PHE A 24 -6.727 -3.999 1.635 1.00 0.00 C ATOM 303 O PHE A 24 -5.842 -3.316 2.149 1.00 0.00 O ATOM 304 CB PHE A 24 -8.353 -5.025 3.236 1.00 0.00 C ATOM 305 CG PHE A 24 -9.187 -6.238 3.530 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.654 -7.309 4.229 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.505 -6.308 3.108 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.419 -8.428 4.500 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.275 -7.424 3.376 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.732 -8.485 4.074 1.00 0.00 C ATOM 0 H PHE A 24 -5.660 -5.360 3.720 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.520 -5.980 1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.961 -4.628 4.172 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.989 -4.253 2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.629 -7.269 4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.936 -5.481 2.563 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.991 -9.257 5.044 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.300 -7.466 3.040 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.332 -9.357 4.286 1.00 0.00 H new ATOM 320 N ASN A 25 -7.334 -3.662 0.502 1.00 0.00 N ATOM 321 CA ASN A 25 -6.986 -2.443 -0.219 1.00 0.00 C ATOM 322 C ASN A 25 -7.355 -1.206 0.594 1.00 0.00 C ATOM 323 O ASN A 25 -6.494 -0.397 0.938 1.00 0.00 O ATOM 324 CB ASN A 25 -7.695 -2.407 -1.574 1.00 0.00 C ATOM 325 CG ASN A 25 -7.488 -1.092 -2.300 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.239 -0.136 -2.103 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.466 -1.038 -3.147 1.00 0.00 N ATOM 0 H ASN A 25 -8.069 -4.216 0.063 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.908 -2.441 -0.381 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.327 -3.224 -2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.762 -2.574 -1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.278 -0.180 -3.665 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.869 -1.855 -3.279 1.00 0.00 H new ATOM 334 N SER A 26 -8.642 -1.067 0.897 1.00 0.00 N ATOM 335 CA SER A 26 -9.127 0.073 1.667 1.00 0.00 C ATOM 336 C SER A 26 -8.096 0.505 2.705 1.00 0.00 C ATOM 337 O SER A 26 -7.917 1.696 2.958 1.00 0.00 O ATOM 338 CB SER A 26 -10.447 -0.276 2.358 1.00 0.00 C ATOM 339 OG SER A 26 -10.299 -1.407 3.199 1.00 0.00 O ATOM 0 H SER A 26 -9.367 -1.729 0.621 1.00 0.00 H new ATOM 0 HA SER A 26 -9.293 0.901 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.790 0.576 2.946 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.212 -0.474 1.608 1.00 0.00 H new ATOM 0 HG SER A 26 -11.156 -1.608 3.630 1.00 0.00 H new ATOM 345 N GLN A 27 -7.420 -0.471 3.302 1.00 0.00 N ATOM 346 CA GLN A 27 -6.408 -0.192 4.313 1.00 0.00 C ATOM 347 C GLN A 27 -5.216 0.539 3.703 1.00 0.00 C ATOM 348 O GLN A 27 -4.926 1.682 4.060 1.00 0.00 O ATOM 349 CB GLN A 27 -5.941 -1.492 4.970 1.00 0.00 C ATOM 350 CG GLN A 27 -7.072 -2.307 5.576 1.00 0.00 C ATOM 351 CD GLN A 27 -6.573 -3.403 6.497 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.874 -4.581 6.301 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.804 -3.021 7.510 1.00 0.00 N ATOM 0 H GLN A 27 -7.555 -1.462 3.103 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.856 0.450 5.071 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.424 -2.099 4.227 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.216 -1.256 5.749 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.735 -1.644 6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.664 -2.752 4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.579 -2.034 7.636 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.438 -3.715 8.162 1.00 0.00 H new ATOM 362 N LEU A 28 -4.530 -0.126 2.780 1.00 0.00 N ATOM 363 CA LEU A 28 -3.369 0.461 2.120 1.00 0.00 C ATOM 364 C LEU A 28 -3.671 1.879 1.645 1.00 0.00 C ATOM 365 O LEU A 28 -2.780 2.726 1.584 1.00 0.00 O ATOM 366 CB LEU A 28 -2.940 -0.406 0.934 1.00 0.00 C ATOM 367 CG LEU A 28 -1.844 0.175 0.040 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.594 0.473 0.854 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.525 -0.780 -1.101 1.00 0.00 C ATOM 0 H LEU A 28 -4.757 -1.071 2.472 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.555 0.506 2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.597 -1.367 1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.817 -0.603 0.318 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.207 1.110 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.175 0.886 0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.832 1.194 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.228 -0.447 1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.743 -0.350 -1.727 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.182 -1.731 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.421 -0.943 -1.700 1.00 0.00 H new ATOM 381 N ILE A 29 -4.933 2.130 1.313 1.00 0.00 N ATOM 382 CA ILE A 29 -5.353 3.446 0.848 1.00 0.00 C ATOM 383 C ILE A 29 -5.363 4.455 1.991 1.00 0.00 C ATOM 384 O ILE A 29 -4.952 5.603 1.823 1.00 0.00 O ATOM 385 CB ILE A 29 -6.753 3.397 0.208 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.854 2.216 -0.760 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.053 4.704 -0.509 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.418 2.551 -2.169 1.00 0.00 C ATOM 0 H ILE A 29 -5.682 1.439 1.357 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.630 3.760 0.095 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.493 3.260 0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.243 1.396 -0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.885 1.862 -0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.046 4.654 -0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.017 5.527 0.205 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.311 4.869 -1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.516 1.668 -2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.045 3.350 -2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.378 2.877 -2.160 1.00 0.00 H new ATOM 400 N VAL A 30 -5.834 4.019 3.155 1.00 0.00 N ATOM 401 CA VAL A 30 -5.896 4.883 4.327 1.00 0.00 C ATOM 402 C VAL A 30 -4.503 5.153 4.885 1.00 0.00 C ATOM 403 O VAL A 30 -4.275 6.160 5.556 1.00 0.00 O ATOM 404 CB VAL A 30 -6.769 4.265 5.435 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.754 5.140 6.679 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.192 4.056 4.937 1.00 0.00 C ATOM 0 H VAL A 30 -6.178 3.072 3.311 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.344 5.823 4.004 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.354 3.293 5.700 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.377 4.687 7.450 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.732 5.233 7.046 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.143 6.128 6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.795 3.619 5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.619 5.015 4.643 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.182 3.385 4.078 1.00 0.00 H new ATOM 416 N HIS A 31 -3.572 4.246 4.602 1.00 0.00 N ATOM 417 CA HIS A 31 -2.200 4.387 5.074 1.00 0.00 C ATOM 418 C HIS A 31 -1.410 5.334 4.175 1.00 0.00 C ATOM 419 O HIS A 31 -0.753 6.257 4.657 1.00 0.00 O ATOM 420 CB HIS A 31 -1.513 3.022 5.124 1.00 0.00 C ATOM 421 CG HIS A 31 -0.018 3.105 5.172 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.680 3.459 6.308 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.912 2.875 4.217 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.975 3.445 6.048 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.143 3.094 4.786 1.00 0.00 N ATOM 0 H HIS A 31 -3.744 3.407 4.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.229 4.808 6.079 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.867 2.478 6.000 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.809 2.443 4.249 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.722 2.575 3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.763 3.681 6.748 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.041 3.001 4.311 1.00 0.00 H new ATOM 433 N GLN A 32 -1.479 5.098 2.869 1.00 0.00 N ATOM 434 CA GLN A 32 -0.770 5.930 1.904 1.00 0.00 C ATOM 435 C GLN A 32 -1.072 7.407 2.132 1.00 0.00 C ATOM 436 O GLN A 32 -0.286 8.277 1.757 1.00 0.00 O ATOM 437 CB GLN A 32 -1.153 5.533 0.478 1.00 0.00 C ATOM 438 CG GLN A 32 -0.498 4.243 0.009 1.00 0.00 C ATOM 439 CD GLN A 32 -0.325 4.191 -1.497 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.213 5.224 -2.156 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.302 2.983 -2.048 1.00 0.00 N ATOM 0 H GLN A 32 -2.018 4.338 2.455 1.00 0.00 H new ATOM 0 HA GLN A 32 0.299 5.772 2.043 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.236 5.423 0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.876 6.339 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.476 4.140 0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.102 3.395 0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.398 2.153 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.188 2.885 -3.057 1.00 0.00 H new ATOM 450 N ARG A 33 -2.216 7.683 2.750 1.00 0.00 N ATOM 451 CA ARG A 33 -2.623 9.055 3.026 1.00 0.00 C ATOM 452 C ARG A 33 -1.641 9.733 3.977 1.00 0.00 C ATOM 453 O ARG A 33 -1.736 10.934 4.231 1.00 0.00 O ATOM 454 CB ARG A 33 -4.030 9.082 3.626 1.00 0.00 C ATOM 455 CG ARG A 33 -5.005 8.141 2.936 1.00 0.00 C ATOM 456 CD ARG A 33 -6.440 8.624 3.077 1.00 0.00 C ATOM 457 NE ARG A 33 -6.754 9.692 2.132 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.991 10.007 1.764 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.024 9.340 2.260 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.196 10.992 0.899 1.00 0.00 N ATOM 0 H ARG A 33 -2.877 6.975 3.069 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.627 9.602 2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.970 8.819 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.419 10.099 3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.749 8.061 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.912 7.142 3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.121 7.788 2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.604 8.980 4.094 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.982 10.225 1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.870 8.583 2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.973 9.584 1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.404 11.508 0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.146 11.233 0.617 1.00 0.00 H new ATOM 474 N ILE A 34 -0.699 8.955 4.499 1.00 0.00 N ATOM 475 CA ILE A 34 0.301 9.480 5.421 1.00 0.00 C ATOM 476 C ILE A 34 1.506 10.032 4.668 1.00 0.00 C ATOM 477 O ILE A 34 2.168 10.963 5.130 1.00 0.00 O ATOM 478 CB ILE A 34 0.777 8.400 6.410 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.784 7.467 5.733 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.408 7.610 6.944 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.346 6.411 6.659 1.00 0.00 C ATOM 0 H ILE A 34 -0.607 7.959 4.299 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.176 10.286 5.979 1.00 0.00 H new ATOM 0 HB ILE A 34 1.270 8.890 7.250 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.302 6.977 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.605 8.061 5.332 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.054 6.851 7.642 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.093 8.284 7.458 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.927 7.128 6.116 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.052 5.786 6.112 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.857 6.893 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.534 5.792 7.041 1.00 0.00 H new ATOM 493 N HIS A 35 1.787 9.453 3.505 1.00 0.00 N ATOM 494 CA HIS A 35 2.912 9.888 2.685 1.00 0.00 C ATOM 495 C HIS A 35 2.573 11.174 1.936 1.00 0.00 C ATOM 496 O HIS A 35 3.279 12.177 2.051 1.00 0.00 O ATOM 497 CB HIS A 35 3.301 8.793 1.692 1.00 0.00 C ATOM 498 CG HIS A 35 3.793 7.539 2.346 1.00 0.00 C ATOM 499 ND1 HIS A 35 3.267 6.292 2.377 1.00 0.00 N flip ATOM 500 CD2 HIS A 35 4.960 7.479 3.077 1.00 0.00 C flip ATOM 501 CE1 HIS A 35 4.118 5.509 3.118 1.00 0.00 C flip ATOM 502 NE2 HIS A 35 5.132 6.249 3.528 1.00 0.00 N flip ATOM 0 H HIS A 35 1.251 8.681 3.109 1.00 0.00 H new ATOM 0 HA HIS A 35 3.756 10.085 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.438 8.554 1.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.076 9.175 1.028 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.400 5.990 1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.629 8.308 3.254 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.980 4.459 3.331 1.00 0.00 H new