USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 20:sc= -2.4 USER MOD Set 1.2: A 18 CYS SG : rot -170:sc= -0.745 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.51! K(o=-12!,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.54 X(o=-12,f=-12) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.44! C(o=-3.4!,f=-3.6!) USER MOD Set 2.2: A 25 ASN : amide:sc= -0.0101 K(o=-3.4,f=-4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 14:sc= 0.217 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.782 K(o=-0.78,f=-4.8!) USER MOD Single : A 32 GLN : amide:sc= -0.177 K(o=-0.18,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.818 -8.827 -0.439 1.00 0.00 N ATOM 125 CA PRO A 12 -2.283 -8.463 -1.781 1.00 0.00 C ATOM 126 C PRO A 12 -2.238 -6.957 -2.021 1.00 0.00 C ATOM 127 O PRO A 12 -2.672 -6.472 -3.066 1.00 0.00 O ATOM 128 CB PRO A 12 -3.730 -8.964 -1.803 1.00 0.00 C ATOM 129 CG PRO A 12 -4.148 -8.977 -0.373 1.00 0.00 C ATOM 130 CD PRO A 12 -2.913 -9.313 0.417 1.00 0.00 C ATOM 0 HA PRO A 12 -1.656 -8.895 -2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.367 -8.308 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.798 -9.958 -2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.550 -8.009 -0.075 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.933 -9.714 -0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.912 -8.821 1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.833 -10.384 0.602 1.00 0.00 H new ATOM 138 N HIS A 13 -1.708 -6.223 -1.048 1.00 0.00 N ATOM 139 CA HIS A 13 -1.604 -4.772 -1.154 1.00 0.00 C ATOM 140 C HIS A 13 -0.374 -4.259 -0.412 1.00 0.00 C ATOM 141 O HIS A 13 -0.359 -4.202 0.817 1.00 0.00 O ATOM 142 CB HIS A 13 -2.864 -4.108 -0.598 1.00 0.00 C ATOM 143 CG HIS A 13 -4.114 -4.482 -1.333 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.393 -4.047 -2.612 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.160 -5.257 -0.964 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.559 -4.536 -2.996 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.045 -5.274 -2.014 1.00 0.00 N ATOM 0 H HIS A 13 -1.344 -6.609 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.502 -4.516 -2.209 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.975 -4.380 0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.741 -3.026 -0.635 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.277 -5.767 -0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.034 -4.362 -3.950 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.933 -5.775 -2.033 1.00 0.00 H new ATOM 155 N GLU A 14 0.655 -3.888 -1.168 1.00 0.00 N ATOM 156 CA GLU A 14 1.890 -3.382 -0.580 1.00 0.00 C ATOM 157 C GLU A 14 2.053 -1.890 -0.860 1.00 0.00 C ATOM 158 O GLU A 14 1.667 -1.400 -1.921 1.00 0.00 O ATOM 159 CB GLU A 14 3.094 -4.150 -1.129 1.00 0.00 C ATOM 160 CG GLU A 14 4.253 -4.244 -0.151 1.00 0.00 C ATOM 161 CD GLU A 14 5.282 -5.279 -0.563 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.904 -6.252 -1.248 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.465 -5.114 -0.200 1.00 0.00 O ATOM 0 H GLU A 14 0.658 -3.928 -2.187 1.00 0.00 H new ATOM 0 HA GLU A 14 1.836 -3.528 0.499 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.778 -5.157 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.438 -3.664 -2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.735 -3.270 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.869 -4.493 0.838 1.00 0.00 H new ATOM 170 N CYS A 15 2.628 -1.174 0.101 1.00 0.00 N ATOM 171 CA CYS A 15 2.843 0.261 -0.039 1.00 0.00 C ATOM 172 C CYS A 15 4.202 0.548 -0.672 1.00 0.00 C ATOM 173 O CYS A 15 5.232 0.513 0.001 1.00 0.00 O ATOM 174 CB CYS A 15 2.749 0.947 1.325 1.00 0.00 C ATOM 175 SG CYS A 15 2.479 2.747 1.235 1.00 0.00 S ATOM 0 H CYS A 15 2.953 -1.565 0.985 1.00 0.00 H new ATOM 0 HA CYS A 15 2.066 0.658 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.934 0.496 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.667 0.755 1.880 1.00 0.00 H new ATOM 0 HG CYS A 15 2.003 3.057 0.065 1.00 0.00 H new ATOM 180 N ARG A 16 4.195 0.833 -1.970 1.00 0.00 N ATOM 181 CA ARG A 16 5.426 1.126 -2.695 1.00 0.00 C ATOM 182 C ARG A 16 6.097 2.379 -2.142 1.00 0.00 C ATOM 183 O ARG A 16 7.243 2.680 -2.476 1.00 0.00 O ATOM 184 CB ARG A 16 5.135 1.306 -4.186 1.00 0.00 C ATOM 185 CG ARG A 16 4.479 0.095 -4.829 1.00 0.00 C ATOM 186 CD ARG A 16 4.651 0.105 -6.340 1.00 0.00 C ATOM 187 NE ARG A 16 3.717 -0.800 -7.004 1.00 0.00 N ATOM 188 CZ ARG A 16 3.352 -0.678 -8.275 1.00 0.00 C ATOM 189 NH1 ARG A 16 3.841 0.307 -9.017 1.00 0.00 N ATOM 190 NH2 ARG A 16 2.497 -1.541 -8.807 1.00 0.00 N ATOM 0 H ARG A 16 3.351 0.867 -2.541 1.00 0.00 H new ATOM 0 HA ARG A 16 6.105 0.283 -2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.488 2.173 -4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.068 1.522 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.913 -0.816 -4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.417 0.081 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.503 1.118 -6.715 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.673 -0.181 -6.590 1.00 0.00 H new ATOM 0 HE ARG A 16 3.323 -1.569 -6.461 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.499 0.973 -8.612 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.559 0.399 -9.993 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.119 -2.300 -8.240 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.218 -1.446 -9.783 1.00 0.00 H new ATOM 204 N GLU A 17 5.376 3.106 -1.294 1.00 0.00 N ATOM 205 CA GLU A 17 5.902 4.327 -0.696 1.00 0.00 C ATOM 206 C GLU A 17 6.937 4.005 0.378 1.00 0.00 C ATOM 207 O GLU A 17 8.063 4.502 0.341 1.00 0.00 O ATOM 208 CB GLU A 17 4.767 5.156 -0.093 1.00 0.00 C ATOM 209 CG GLU A 17 3.754 5.638 -1.118 1.00 0.00 C ATOM 210 CD GLU A 17 4.179 6.926 -1.797 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.043 7.999 -1.174 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.648 6.859 -2.953 1.00 0.00 O ATOM 0 H GLU A 17 4.426 2.870 -1.006 1.00 0.00 H new ATOM 0 HA GLU A 17 6.387 4.906 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.253 4.559 0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.192 6.019 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.610 4.864 -1.872 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.792 5.790 -0.629 1.00 0.00 H new ATOM 219 N CYS A 18 6.547 3.169 1.335 1.00 0.00 N ATOM 220 CA CYS A 18 7.439 2.780 2.421 1.00 0.00 C ATOM 221 C CYS A 18 7.762 1.291 2.353 1.00 0.00 C ATOM 222 O CYS A 18 8.908 0.884 2.538 1.00 0.00 O ATOM 223 CB CYS A 18 6.806 3.115 3.773 1.00 0.00 C ATOM 224 SG CYS A 18 5.207 2.294 4.069 1.00 0.00 S ATOM 0 H CYS A 18 5.619 2.748 1.380 1.00 0.00 H new ATOM 0 HA CYS A 18 8.368 3.340 2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.499 2.834 4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.666 4.194 3.839 1.00 0.00 H new ATOM 0 HG CYS A 18 4.652 2.795 5.132 1.00 0.00 H new ATOM 229 N GLY A 19 6.741 0.481 2.085 1.00 0.00 N ATOM 230 CA GLY A 19 6.936 -0.954 1.996 1.00 0.00 C ATOM 231 C GLY A 19 5.977 -1.725 2.881 1.00 0.00 C ATOM 232 O GLY A 19 6.143 -2.927 3.091 1.00 0.00 O ATOM 0 H GLY A 19 5.783 0.794 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.806 -1.272 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.961 -1.197 2.278 1.00 0.00 H new ATOM 236 N LYS A 20 4.970 -1.033 3.403 1.00 0.00 N ATOM 237 CA LYS A 20 3.979 -1.659 4.271 1.00 0.00 C ATOM 238 C LYS A 20 3.139 -2.670 3.497 1.00 0.00 C ATOM 239 O LYS A 20 3.234 -2.763 2.273 1.00 0.00 O ATOM 240 CB LYS A 20 3.072 -0.596 4.893 1.00 0.00 C ATOM 241 CG LYS A 20 3.594 -0.046 6.209 1.00 0.00 C ATOM 242 CD LYS A 20 2.477 0.561 7.042 1.00 0.00 C ATOM 243 CE LYS A 20 2.784 0.481 8.529 1.00 0.00 C ATOM 244 NZ LYS A 20 1.543 0.486 9.353 1.00 0.00 N ATOM 0 H LYS A 20 4.818 -0.038 3.240 1.00 0.00 H new ATOM 0 HA LYS A 20 4.509 -2.185 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.953 0.226 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.083 -1.024 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.076 -0.845 6.772 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.354 0.710 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.332 1.603 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.542 0.040 6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.352 -0.426 8.734 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.414 1.323 8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.795 0.430 10.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.013 1.363 9.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.954 -0.332 9.098 1.00 0.00 H new ATOM 258 N SER A 21 2.316 -3.425 4.218 1.00 0.00 N ATOM 259 CA SER A 21 1.461 -4.430 3.599 1.00 0.00 C ATOM 260 C SER A 21 0.113 -4.509 4.309 1.00 0.00 C ATOM 261 O SER A 21 0.049 -4.566 5.537 1.00 0.00 O ATOM 262 CB SER A 21 2.145 -5.799 3.625 1.00 0.00 C ATOM 263 OG SER A 21 2.246 -6.293 4.949 1.00 0.00 O ATOM 0 H SER A 21 2.224 -3.359 5.232 1.00 0.00 H new ATOM 0 HA SER A 21 1.290 -4.137 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.581 -6.503 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.140 -5.721 3.186 1.00 0.00 H new ATOM 0 HG SER A 21 1.664 -5.770 5.539 1.00 0.00 H new ATOM 269 N PHE A 22 -0.961 -4.512 3.528 1.00 0.00 N ATOM 270 CA PHE A 22 -2.309 -4.583 4.081 1.00 0.00 C ATOM 271 C PHE A 22 -3.120 -5.681 3.398 1.00 0.00 C ATOM 272 O PHE A 22 -3.229 -5.716 2.173 1.00 0.00 O ATOM 273 CB PHE A 22 -3.019 -3.237 3.924 1.00 0.00 C ATOM 274 CG PHE A 22 -2.217 -2.073 4.434 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.175 -1.551 3.684 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.506 -1.501 5.662 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.436 -0.481 4.151 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.770 -0.431 6.134 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.734 0.080 5.377 1.00 0.00 C ATOM 0 H PHE A 22 -0.925 -4.466 2.510 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.228 -4.822 5.141 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.248 -3.077 2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.970 -3.273 4.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.938 -1.985 2.724 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.316 -1.896 6.257 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.374 -0.084 3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.005 0.005 7.094 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.158 0.917 5.743 1.00 0.00 H new ATOM 289 N SER A 23 -3.686 -6.576 4.202 1.00 0.00 N ATOM 290 CA SER A 23 -4.483 -7.678 3.676 1.00 0.00 C ATOM 291 C SER A 23 -5.652 -7.156 2.847 1.00 0.00 C ATOM 292 O SER A 23 -6.193 -7.866 1.999 1.00 0.00 O ATOM 293 CB SER A 23 -5.004 -8.549 4.821 1.00 0.00 C ATOM 294 OG SER A 23 -5.432 -9.814 4.345 1.00 0.00 O ATOM 0 H SER A 23 -3.607 -6.559 5.219 1.00 0.00 H new ATOM 0 HA SER A 23 -3.844 -8.281 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.220 -8.683 5.566 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.833 -8.044 5.318 1.00 0.00 H new ATOM 0 HG SER A 23 -5.759 -10.352 5.096 1.00 0.00 H new ATOM 300 N PHE A 24 -6.037 -5.909 3.098 1.00 0.00 N ATOM 301 CA PHE A 24 -7.142 -5.290 2.376 1.00 0.00 C ATOM 302 C PHE A 24 -6.701 -3.985 1.720 1.00 0.00 C ATOM 303 O PHE A 24 -5.825 -3.287 2.229 1.00 0.00 O ATOM 304 CB PHE A 24 -8.314 -5.026 3.323 1.00 0.00 C ATOM 305 CG PHE A 24 -9.137 -6.249 3.614 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.557 -7.369 4.189 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.489 -6.279 3.313 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.312 -8.496 4.457 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.248 -7.403 3.579 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.659 -8.512 4.153 1.00 0.00 C ATOM 0 H PHE A 24 -5.600 -5.307 3.796 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.463 -5.979 1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.930 -4.625 4.261 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.957 -4.260 2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.504 -7.361 4.430 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.955 -5.414 2.865 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.849 -9.363 4.904 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.301 -7.414 3.338 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.251 -9.391 4.364 1.00 0.00 H new ATOM 320 N ASN A 25 -7.314 -3.663 0.585 1.00 0.00 N ATOM 321 CA ASN A 25 -6.984 -2.442 -0.142 1.00 0.00 C ATOM 322 C ASN A 25 -7.387 -1.207 0.658 1.00 0.00 C ATOM 323 O ASN A 25 -6.546 -0.379 1.006 1.00 0.00 O ATOM 324 CB ASN A 25 -7.680 -2.432 -1.504 1.00 0.00 C ATOM 325 CG ASN A 25 -7.431 -1.147 -2.271 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.270 -0.246 -2.285 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.273 -1.058 -2.914 1.00 0.00 N ATOM 0 H ASN A 25 -8.041 -4.230 0.149 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.905 -2.418 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.329 -3.278 -2.095 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.752 -2.565 -1.362 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.049 -0.218 -3.447 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.607 -1.830 -2.875 1.00 0.00 H new ATOM 334 N SER A 26 -8.680 -1.090 0.945 1.00 0.00 N ATOM 335 CA SER A 26 -9.195 0.045 1.700 1.00 0.00 C ATOM 336 C SER A 26 -8.183 0.509 2.743 1.00 0.00 C ATOM 337 O SER A 26 -8.041 1.705 2.997 1.00 0.00 O ATOM 338 CB SER A 26 -10.513 -0.325 2.383 1.00 0.00 C ATOM 339 OG SER A 26 -10.347 -1.440 3.241 1.00 0.00 O ATOM 0 H SER A 26 -9.389 -1.768 0.666 1.00 0.00 H new ATOM 0 HA SER A 26 -9.372 0.863 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.881 0.527 2.955 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.266 -0.552 1.628 1.00 0.00 H new ATOM 0 HG SER A 26 -11.203 -1.655 3.667 1.00 0.00 H new ATOM 345 N GLN A 27 -7.481 -0.447 3.343 1.00 0.00 N ATOM 346 CA GLN A 27 -6.482 -0.137 4.359 1.00 0.00 C ATOM 347 C GLN A 27 -5.302 0.615 3.751 1.00 0.00 C ATOM 348 O GLN A 27 -5.053 1.774 4.084 1.00 0.00 O ATOM 349 CB GLN A 27 -5.992 -1.421 5.031 1.00 0.00 C ATOM 350 CG GLN A 27 -7.105 -2.235 5.672 1.00 0.00 C ATOM 351 CD GLN A 27 -6.579 -3.370 6.528 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.884 -4.538 6.286 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.784 -3.032 7.536 1.00 0.00 N ATOM 0 H GLN A 27 -7.585 -1.442 3.143 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.949 0.502 5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.483 -2.037 4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.256 -1.164 5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.723 -1.579 6.285 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.748 -2.641 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.557 -2.051 7.700 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.400 -3.753 8.146 1.00 0.00 H new ATOM 362 N LEU A 28 -4.579 -0.053 2.859 1.00 0.00 N ATOM 363 CA LEU A 28 -3.424 0.552 2.204 1.00 0.00 C ATOM 364 C LEU A 28 -3.747 1.964 1.725 1.00 0.00 C ATOM 365 O LEU A 28 -2.875 2.833 1.690 1.00 0.00 O ATOM 366 CB LEU A 28 -2.974 -0.309 1.022 1.00 0.00 C ATOM 367 CG LEU A 28 -1.869 0.280 0.145 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.611 0.525 0.964 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.571 -0.642 -1.029 1.00 0.00 C ATOM 0 H LEU A 28 -4.772 -1.013 2.573 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.615 0.611 2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.631 -1.269 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.841 -0.509 0.393 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.215 1.236 -0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.165 0.944 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.832 1.224 1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.262 -0.418 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.782 -0.207 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.246 -1.613 -0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.471 -0.767 -1.631 1.00 0.00 H new ATOM 381 N ILE A 29 -5.005 2.186 1.359 1.00 0.00 N ATOM 382 CA ILE A 29 -5.444 3.493 0.886 1.00 0.00 C ATOM 383 C ILE A 29 -5.454 4.513 2.020 1.00 0.00 C ATOM 384 O ILE A 29 -5.054 5.663 1.839 1.00 0.00 O ATOM 385 CB ILE A 29 -6.849 3.423 0.260 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.938 2.249 -0.717 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.182 4.730 -0.442 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.530 2.606 -2.129 1.00 0.00 C ATOM 0 H ILE A 29 -5.738 1.477 1.381 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.732 3.808 0.124 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.577 3.265 1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.303 1.439 -0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.961 1.872 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.178 4.665 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.155 5.547 0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.452 4.916 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.618 1.726 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.180 3.395 -2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.497 2.955 -2.132 1.00 0.00 H new ATOM 400 N VAL A 30 -5.914 4.083 3.191 1.00 0.00 N ATOM 401 CA VAL A 30 -5.974 4.957 4.356 1.00 0.00 C ATOM 402 C VAL A 30 -4.578 5.262 4.887 1.00 0.00 C ATOM 403 O VAL A 30 -4.357 6.287 5.532 1.00 0.00 O ATOM 404 CB VAL A 30 -6.816 4.332 5.484 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.787 5.213 6.723 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.245 4.100 5.017 1.00 0.00 C ATOM 0 H VAL A 30 -6.250 3.135 3.358 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.446 5.884 4.032 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.383 3.366 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.387 4.755 7.509 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.759 5.322 7.068 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.194 6.195 6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.825 3.658 5.827 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.692 5.051 4.727 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.243 3.425 4.161 1.00 0.00 H new ATOM 416 N HIS A 31 -3.637 4.364 4.612 1.00 0.00 N ATOM 417 CA HIS A 31 -2.260 4.537 5.061 1.00 0.00 C ATOM 418 C HIS A 31 -1.494 5.461 4.120 1.00 0.00 C ATOM 419 O HIS A 31 -0.827 6.397 4.562 1.00 0.00 O ATOM 420 CB HIS A 31 -1.556 3.183 5.150 1.00 0.00 C ATOM 421 CG HIS A 31 -0.064 3.277 5.074 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.717 3.717 6.122 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.792 2.984 4.067 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.988 3.692 5.762 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.061 3.250 4.519 1.00 0.00 N ATOM 0 H HIS A 31 -3.803 3.509 4.081 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.281 4.992 6.051 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.834 2.699 6.086 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.913 2.544 4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.526 2.610 3.089 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.825 3.983 6.379 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.920 3.127 3.983 1.00 0.00 H new ATOM 433 N GLN A 32 -1.593 5.192 2.823 1.00 0.00 N ATOM 434 CA GLN A 32 -0.908 5.999 1.820 1.00 0.00 C ATOM 435 C GLN A 32 -1.201 7.482 2.022 1.00 0.00 C ATOM 436 O GLN A 32 -0.417 8.340 1.615 1.00 0.00 O ATOM 437 CB GLN A 32 -1.331 5.570 0.414 1.00 0.00 C ATOM 438 CG GLN A 32 -0.684 4.274 -0.047 1.00 0.00 C ATOM 439 CD GLN A 32 -0.579 4.179 -1.557 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.646 5.188 -2.260 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.411 2.963 -2.063 1.00 0.00 N ATOM 0 H GLN A 32 -2.141 4.421 2.441 1.00 0.00 H new ATOM 0 HA GLN A 32 0.164 5.841 1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.415 5.454 0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.079 6.363 -0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.312 4.195 0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.263 3.430 0.327 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.361 2.155 -1.443 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.332 2.837 -3.072 1.00 0.00 H new ATOM 450 N ARG A 33 -2.333 7.776 2.653 1.00 0.00 N ATOM 451 CA ARG A 33 -2.730 9.156 2.907 1.00 0.00 C ATOM 452 C ARG A 33 -1.719 9.853 3.813 1.00 0.00 C ATOM 453 O ARG A 33 -1.801 11.062 4.035 1.00 0.00 O ATOM 454 CB ARG A 33 -4.119 9.200 3.546 1.00 0.00 C ATOM 455 CG ARG A 33 -5.121 8.263 2.891 1.00 0.00 C ATOM 456 CD ARG A 33 -6.548 8.749 3.086 1.00 0.00 C ATOM 457 NE ARG A 33 -6.873 9.864 2.201 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.220 9.715 0.928 1.00 0.00 C ATOM 459 NH1 ARG A 33 -7.288 8.504 0.393 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.500 10.779 0.186 1.00 0.00 N ATOM 0 H ARG A 33 -2.991 7.077 2.998 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.760 9.681 1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.032 8.944 4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.501 10.220 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.905 8.184 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.015 7.263 3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.239 7.927 2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.688 9.056 4.122 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.831 10.809 2.582 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.073 7.683 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.555 8.393 -0.585 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.449 11.713 0.593 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.766 10.663 -0.792 1.00 0.00 H new ATOM 474 N ILE A 34 -0.769 9.084 4.333 1.00 0.00 N ATOM 475 CA ILE A 34 0.257 9.629 5.214 1.00 0.00 C ATOM 476 C ILE A 34 1.447 10.151 4.415 1.00 0.00 C ATOM 477 O ILE A 34 2.151 11.061 4.853 1.00 0.00 O ATOM 478 CB ILE A 34 0.752 8.575 6.221 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.736 7.616 5.547 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.424 7.809 6.808 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.316 6.584 6.489 1.00 0.00 C ATOM 0 H ILE A 34 -0.688 8.082 4.160 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.201 10.454 5.760 1.00 0.00 H new ATOM 0 HB ILE A 34 1.270 9.086 7.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.229 7.105 4.728 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.550 8.193 5.108 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.057 7.068 7.518 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.091 8.503 7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.967 7.307 6.007 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.004 5.939 5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.851 7.087 7.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.511 5.982 6.909 1.00 0.00 H new ATOM 493 N HIS A 35 1.665 9.569 3.240 1.00 0.00 N ATOM 494 CA HIS A 35 2.768 9.977 2.378 1.00 0.00 C ATOM 495 C HIS A 35 2.415 11.245 1.607 1.00 0.00 C ATOM 496 O HIS A 35 3.094 12.266 1.724 1.00 0.00 O ATOM 497 CB HIS A 35 3.123 8.854 1.403 1.00 0.00 C ATOM 498 CG HIS A 35 3.682 7.635 2.070 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.921 7.610 2.675 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.163 6.395 2.226 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.140 6.406 3.173 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.089 5.650 2.915 1.00 0.00 N ATOM 0 H HIS A 35 1.092 8.814 2.863 1.00 0.00 H new ATOM 0 HA HIS A 35 3.632 10.186 3.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.230 8.575 0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.849 9.227 0.680 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.200 6.055 1.874 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.028 6.093 3.702 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.982 4.672 3.184 1.00 0.00 H new