USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 23 SER OG : rot 180:sc= -0.016 USER MOD Set 1.2: A 27 GLN : amide:sc= -1.44 K(o=-1.5,f=-5.1!) USER MOD Set 2.1: A 15 CYS SG : rot -10:sc= -2.81 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= -0.486 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.74 K(o=-11,f=-12!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.15! X(o=-11!,f=-11) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.68! C(o=-3.4!,f=-2.7!) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0221 (180deg=-0.228) USER MOD Single : A 21 SER OG : rot 180:sc= -0.376 USER MOD Single : A 25 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.322 K(o=-0.32,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.858 -8.828 -0.501 1.00 0.00 N ATOM 125 CA PRO A 12 -2.310 -8.458 -1.845 1.00 0.00 C ATOM 126 C PRO A 12 -2.257 -6.952 -2.081 1.00 0.00 C ATOM 127 O PRO A 12 -2.689 -6.462 -3.124 1.00 0.00 O ATOM 128 CB PRO A 12 -3.758 -8.954 -1.881 1.00 0.00 C ATOM 129 CG PRO A 12 -4.189 -8.969 -0.455 1.00 0.00 C ATOM 130 CD PRO A 12 -2.963 -9.312 0.345 1.00 0.00 C ATOM 0 HA PRO A 12 -1.677 -8.889 -2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.388 -8.294 -2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.825 -9.947 -2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.590 -8.000 -0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.978 -9.703 -0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.968 -8.822 1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.889 -10.384 0.528 1.00 0.00 H new ATOM 138 N HIS A 13 -1.724 -6.224 -1.105 1.00 0.00 N ATOM 139 CA HIS A 13 -1.613 -4.773 -1.207 1.00 0.00 C ATOM 140 C HIS A 13 -0.370 -4.270 -0.480 1.00 0.00 C ATOM 141 O HIS A 13 -0.338 -4.219 0.749 1.00 0.00 O ATOM 142 CB HIS A 13 -2.861 -4.103 -0.631 1.00 0.00 C ATOM 143 CG HIS A 13 -4.120 -4.452 -1.364 1.00 0.00 C ATOM 144 ND1 HIS A 13 -5.177 -5.212 -0.995 1.00 0.00 N flip ATOM 145 CD2 HIS A 13 -4.399 -4.002 -2.637 1.00 0.00 C flip ATOM 146 CE1 HIS A 13 -6.067 -5.208 -2.041 1.00 0.00 C flip ATOM 147 NE2 HIS A 13 -5.574 -4.470 -3.020 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.362 -6.615 -0.235 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.525 -4.514 -2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.968 -4.390 0.415 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.726 -3.022 -0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.757 -3.366 -3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.016 -5.724 -2.060 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.024 -4.292 -3.918 1.00 0.00 H new ATOM 155 N GLU A 14 0.651 -3.902 -1.247 1.00 0.00 N ATOM 156 CA GLU A 14 1.896 -3.406 -0.675 1.00 0.00 C ATOM 157 C GLU A 14 2.033 -1.901 -0.890 1.00 0.00 C ATOM 158 O GLU A 14 1.571 -1.363 -1.897 1.00 0.00 O ATOM 159 CB GLU A 14 3.093 -4.131 -1.293 1.00 0.00 C ATOM 160 CG GLU A 14 4.361 -4.033 -0.461 1.00 0.00 C ATOM 161 CD GLU A 14 5.559 -4.661 -1.147 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.644 -4.571 -2.390 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.410 -5.241 -0.442 1.00 0.00 O ATOM 0 H GLU A 14 0.640 -3.938 -2.266 1.00 0.00 H new ATOM 0 HA GLU A 14 1.876 -3.602 0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.839 -5.182 -1.430 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.286 -3.718 -2.283 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.574 -2.985 -0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.199 -4.522 0.500 1.00 0.00 H new ATOM 170 N CYS A 15 2.670 -1.228 0.062 1.00 0.00 N ATOM 171 CA CYS A 15 2.867 0.214 -0.022 1.00 0.00 C ATOM 172 C CYS A 15 4.205 0.543 -0.679 1.00 0.00 C ATOM 173 O CYS A 15 5.245 0.553 -0.021 1.00 0.00 O ATOM 174 CB CYS A 15 2.804 0.840 1.373 1.00 0.00 C ATOM 175 SG CYS A 15 2.374 2.610 1.375 1.00 0.00 S ATOM 0 H CYS A 15 3.059 -1.658 0.901 1.00 0.00 H new ATOM 0 HA CYS A 15 2.068 0.630 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.070 0.298 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.770 0.711 1.861 1.00 0.00 H new ATOM 0 HG CYS A 15 2.407 3.066 0.158 1.00 0.00 H new ATOM 180 N ARG A 16 4.168 0.811 -1.980 1.00 0.00 N ATOM 181 CA ARG A 16 5.376 1.140 -2.727 1.00 0.00 C ATOM 182 C ARG A 16 6.018 2.415 -2.188 1.00 0.00 C ATOM 183 O ARG A 16 7.132 2.770 -2.573 1.00 0.00 O ATOM 184 CB ARG A 16 5.054 1.306 -4.213 1.00 0.00 C ATOM 185 CG ARG A 16 6.281 1.272 -5.110 1.00 0.00 C ATOM 186 CD ARG A 16 6.637 -0.150 -5.513 1.00 0.00 C ATOM 187 NE ARG A 16 7.917 -0.216 -6.213 1.00 0.00 N ATOM 188 CZ ARG A 16 9.094 -0.157 -5.600 1.00 0.00 C ATOM 189 NH1 ARG A 16 9.153 -0.032 -4.281 1.00 0.00 N ATOM 190 NH2 ARG A 16 10.215 -0.224 -6.306 1.00 0.00 N ATOM 0 H ARG A 16 3.315 0.807 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 16 6.083 0.319 -2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.369 0.515 -4.518 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.533 2.252 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.097 1.869 -6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.125 1.726 -4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.677 -0.779 -4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.852 -0.553 -6.154 1.00 0.00 H new ATOM 0 HE ARG A 16 7.907 -0.313 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.293 0.019 -3.735 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.058 0.013 -3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.174 -0.321 -7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.118 -0.179 -5.834 1.00 0.00 H new ATOM 204 N GLU A 17 5.307 3.099 -1.297 1.00 0.00 N ATOM 205 CA GLU A 17 5.808 4.335 -0.708 1.00 0.00 C ATOM 206 C GLU A 17 6.891 4.045 0.327 1.00 0.00 C ATOM 207 O GLU A 17 7.999 4.576 0.249 1.00 0.00 O ATOM 208 CB GLU A 17 4.664 5.117 -0.060 1.00 0.00 C ATOM 209 CG GLU A 17 3.626 5.613 -1.053 1.00 0.00 C ATOM 210 CD GLU A 17 3.974 6.970 -1.632 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.178 7.298 -1.690 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.044 7.703 -2.028 1.00 0.00 O ATOM 0 H GLU A 17 4.383 2.818 -0.968 1.00 0.00 H new ATOM 0 HA GLU A 17 6.244 4.937 -1.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.174 4.482 0.678 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.077 5.971 0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.530 4.890 -1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.656 5.671 -0.560 1.00 0.00 H new ATOM 219 N CYS A 18 6.562 3.199 1.298 1.00 0.00 N ATOM 220 CA CYS A 18 7.504 2.838 2.350 1.00 0.00 C ATOM 221 C CYS A 18 7.835 1.349 2.296 1.00 0.00 C ATOM 222 O CYS A 18 8.986 0.952 2.475 1.00 0.00 O ATOM 223 CB CYS A 18 6.929 3.194 3.722 1.00 0.00 C ATOM 224 SG CYS A 18 5.289 2.474 4.051 1.00 0.00 S ATOM 0 H CYS A 18 5.649 2.751 1.378 1.00 0.00 H new ATOM 0 HA CYS A 18 8.423 3.403 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.623 2.858 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.861 4.279 3.805 1.00 0.00 H new ATOM 0 HG CYS A 18 4.521 2.654 3.018 1.00 0.00 H new ATOM 229 N GLY A 19 6.817 0.531 2.048 1.00 0.00 N ATOM 230 CA GLY A 19 7.020 -0.904 1.975 1.00 0.00 C ATOM 231 C GLY A 19 5.992 -1.677 2.778 1.00 0.00 C ATOM 232 O GLY A 19 5.950 -2.906 2.727 1.00 0.00 O ATOM 0 H GLY A 19 5.856 0.836 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.976 -1.221 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.018 -1.146 2.340 1.00 0.00 H new ATOM 236 N LYS A 20 5.162 -0.956 3.523 1.00 0.00 N ATOM 237 CA LYS A 20 4.129 -1.580 4.342 1.00 0.00 C ATOM 238 C LYS A 20 3.297 -2.556 3.516 1.00 0.00 C ATOM 239 O LYS A 20 3.502 -2.695 2.311 1.00 0.00 O ATOM 240 CB LYS A 20 3.222 -0.512 4.956 1.00 0.00 C ATOM 241 CG LYS A 20 3.778 0.098 6.232 1.00 0.00 C ATOM 242 CD LYS A 20 2.666 0.551 7.164 1.00 0.00 C ATOM 243 CE LYS A 20 2.161 -0.596 8.026 1.00 0.00 C ATOM 244 NZ LYS A 20 3.161 -0.999 9.054 1.00 0.00 N ATOM 0 H LYS A 20 5.184 0.062 3.577 1.00 0.00 H new ATOM 0 HA LYS A 20 4.619 -2.134 5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.061 0.280 4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.248 -0.953 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.406 -0.632 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.414 0.947 5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.030 1.355 7.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.842 0.958 6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.234 -0.300 8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.927 -1.451 7.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.684 -1.521 9.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.883 -1.607 8.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.616 -0.150 9.448 1.00 0.00 H new ATOM 258 N SER A 21 2.357 -3.227 4.173 1.00 0.00 N ATOM 259 CA SER A 21 1.495 -4.192 3.500 1.00 0.00 C ATOM 260 C SER A 21 0.161 -4.329 4.228 1.00 0.00 C ATOM 261 O SER A 21 0.109 -4.326 5.458 1.00 0.00 O ATOM 262 CB SER A 21 2.186 -5.554 3.417 1.00 0.00 C ATOM 263 OG SER A 21 3.581 -5.407 3.219 1.00 0.00 O ATOM 0 H SER A 21 2.173 -3.120 5.171 1.00 0.00 H new ATOM 0 HA SER A 21 1.303 -3.828 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.003 -6.115 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.758 -6.133 2.598 1.00 0.00 H new ATOM 0 HG SER A 21 4.000 -6.292 3.171 1.00 0.00 H new ATOM 269 N PHE A 22 -0.916 -4.449 3.459 1.00 0.00 N ATOM 270 CA PHE A 22 -2.251 -4.586 4.029 1.00 0.00 C ATOM 271 C PHE A 22 -3.034 -5.688 3.322 1.00 0.00 C ATOM 272 O PHE A 22 -2.998 -5.802 2.096 1.00 0.00 O ATOM 273 CB PHE A 22 -3.010 -3.261 3.929 1.00 0.00 C ATOM 274 CG PHE A 22 -2.225 -2.082 4.427 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.146 -1.597 3.706 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.567 -1.457 5.616 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.422 -0.512 4.163 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.847 -0.371 6.077 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.773 0.102 5.349 1.00 0.00 C ATOM 0 H PHE A 22 -0.890 -4.454 2.439 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.144 -4.857 5.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.289 -3.089 2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.936 -3.338 4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.868 -2.072 2.777 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.406 -1.823 6.189 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.418 -0.144 3.593 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.124 0.107 7.005 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.209 0.951 5.707 1.00 0.00 H new ATOM 289 N SER A 23 -3.741 -6.499 4.103 1.00 0.00 N ATOM 290 CA SER A 23 -4.529 -7.595 3.553 1.00 0.00 C ATOM 291 C SER A 23 -5.650 -7.066 2.663 1.00 0.00 C ATOM 292 O SER A 23 -6.045 -7.711 1.692 1.00 0.00 O ATOM 293 CB SER A 23 -5.116 -8.446 4.681 1.00 0.00 C ATOM 294 OG SER A 23 -5.841 -7.645 5.598 1.00 0.00 O ATOM 0 H SER A 23 -3.784 -6.417 5.119 1.00 0.00 H new ATOM 0 HA SER A 23 -3.869 -8.215 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.772 -9.209 4.262 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.314 -8.967 5.203 1.00 0.00 H new ATOM 0 HG SER A 23 -6.208 -8.212 6.309 1.00 0.00 H new ATOM 300 N PHE A 24 -6.158 -5.886 3.003 1.00 0.00 N ATOM 301 CA PHE A 24 -7.234 -5.268 2.237 1.00 0.00 C ATOM 302 C PHE A 24 -6.785 -3.936 1.644 1.00 0.00 C ATOM 303 O PHE A 24 -5.974 -3.224 2.234 1.00 0.00 O ATOM 304 CB PHE A 24 -8.464 -5.057 3.123 1.00 0.00 C ATOM 305 CG PHE A 24 -9.266 -6.307 3.343 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.663 -7.457 3.827 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.624 -6.332 3.067 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.400 -8.609 4.030 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.365 -7.481 3.268 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.752 -8.621 3.751 1.00 0.00 C ATOM 0 H PHE A 24 -5.842 -5.339 3.804 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.495 -5.939 1.419 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.143 -4.666 4.089 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.103 -4.300 2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.606 -7.453 4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.109 -5.443 2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.918 -9.499 4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.422 -7.488 3.048 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.329 -9.520 3.910 1.00 0.00 H new ATOM 320 N ASN A 25 -7.319 -3.606 0.473 1.00 0.00 N ATOM 321 CA ASN A 25 -6.973 -2.360 -0.201 1.00 0.00 C ATOM 322 C ASN A 25 -7.374 -1.155 0.644 1.00 0.00 C ATOM 323 O ASN A 25 -6.531 -0.341 1.023 1.00 0.00 O ATOM 324 CB ASN A 25 -7.656 -2.288 -1.569 1.00 0.00 C ATOM 325 CG ASN A 25 -7.399 -0.971 -2.275 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.190 -0.034 -2.172 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.288 -0.896 -2.999 1.00 0.00 N ATOM 0 H ASN A 25 -7.993 -4.184 -0.029 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.892 -2.340 -0.341 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.300 -3.107 -2.193 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.730 -2.426 -1.444 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.062 -0.036 -3.498 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.661 -1.699 -3.056 1.00 0.00 H new ATOM 334 N SER A 26 -8.666 -1.047 0.935 1.00 0.00 N ATOM 335 CA SER A 26 -9.180 0.060 1.733 1.00 0.00 C ATOM 336 C SER A 26 -8.165 0.486 2.790 1.00 0.00 C ATOM 337 O SER A 26 -8.021 1.672 3.084 1.00 0.00 O ATOM 338 CB SER A 26 -10.497 -0.335 2.404 1.00 0.00 C ATOM 339 OG SER A 26 -10.350 -1.529 3.153 1.00 0.00 O ATOM 0 H SER A 26 -9.376 -1.713 0.630 1.00 0.00 H new ATOM 0 HA SER A 26 -9.359 0.903 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.831 0.470 3.059 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.269 -0.470 1.646 1.00 0.00 H new ATOM 0 HG SER A 26 -11.205 -1.759 3.573 1.00 0.00 H new ATOM 345 N GLN A 27 -7.465 -0.492 3.355 1.00 0.00 N ATOM 346 CA GLN A 27 -6.464 -0.220 4.380 1.00 0.00 C ATOM 347 C GLN A 27 -5.275 0.535 3.793 1.00 0.00 C ATOM 348 O GLN A 27 -5.021 1.687 4.148 1.00 0.00 O ATOM 349 CB GLN A 27 -5.989 -1.526 5.019 1.00 0.00 C ATOM 350 CG GLN A 27 -7.116 -2.366 5.597 1.00 0.00 C ATOM 351 CD GLN A 27 -6.615 -3.618 6.288 1.00 0.00 C ATOM 352 OE1 GLN A 27 -7.097 -4.721 6.026 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.642 -3.456 7.177 1.00 0.00 N ATOM 0 H GLN A 27 -7.572 -1.479 3.121 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.925 0.404 5.146 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.456 -2.113 4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.276 -1.295 5.811 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.684 -1.766 6.308 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.802 -2.647 4.798 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.272 -2.524 7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.265 -4.263 7.673 1.00 0.00 H new ATOM 362 N LEU A 28 -4.550 -0.121 2.894 1.00 0.00 N ATOM 363 CA LEU A 28 -3.388 0.488 2.257 1.00 0.00 C ATOM 364 C LEU A 28 -3.706 1.901 1.778 1.00 0.00 C ATOM 365 O LEU A 28 -2.829 2.763 1.729 1.00 0.00 O ATOM 366 CB LEU A 28 -2.920 -0.369 1.079 1.00 0.00 C ATOM 367 CG LEU A 28 -1.846 0.251 0.184 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.612 0.606 0.998 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.484 -0.698 -0.950 1.00 0.00 C ATOM 0 H LEU A 28 -4.746 -1.075 2.590 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.589 0.547 2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.539 -1.312 1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.786 -0.607 0.462 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.246 1.168 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.141 1.046 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.882 1.322 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.209 -0.295 1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.719 -0.241 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.104 -1.632 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.370 -0.902 -1.551 1.00 0.00 H new ATOM 381 N ILE A 29 -4.967 2.130 1.427 1.00 0.00 N ATOM 382 CA ILE A 29 -5.402 3.439 0.956 1.00 0.00 C ATOM 383 C ILE A 29 -5.426 4.454 2.094 1.00 0.00 C ATOM 384 O ILE A 29 -5.040 5.610 1.918 1.00 0.00 O ATOM 385 CB ILE A 29 -6.801 3.371 0.315 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.883 2.193 -0.658 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.122 4.676 -0.397 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.452 2.541 -2.066 1.00 0.00 C ATOM 0 H ILE A 29 -5.705 1.427 1.460 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.681 3.758 0.203 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.538 3.219 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.259 1.381 -0.286 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.908 1.822 -0.682 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.114 4.612 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.100 5.497 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.383 4.856 -1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.536 1.659 -2.701 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.092 3.332 -2.457 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.417 2.883 -2.056 1.00 0.00 H new ATOM 400 N VAL A 30 -5.879 4.013 3.263 1.00 0.00 N ATOM 401 CA VAL A 30 -5.950 4.881 4.432 1.00 0.00 C ATOM 402 C VAL A 30 -4.558 5.207 4.961 1.00 0.00 C ATOM 403 O VAL A 30 -4.351 6.236 5.603 1.00 0.00 O ATOM 404 CB VAL A 30 -6.778 4.237 5.560 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.723 5.091 6.818 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.216 4.027 5.111 1.00 0.00 C ATOM 0 H VAL A 30 -6.202 3.059 3.426 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.438 5.802 4.113 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.348 3.263 5.792 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.314 4.620 7.604 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.689 5.185 7.149 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.127 6.080 6.604 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.787 3.571 5.920 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.660 4.988 4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.233 3.371 4.240 1.00 0.00 H new ATOM 416 N HIS A 31 -3.605 4.322 4.686 1.00 0.00 N ATOM 417 CA HIS A 31 -2.230 4.515 5.133 1.00 0.00 C ATOM 418 C HIS A 31 -1.472 5.434 4.179 1.00 0.00 C ATOM 419 O HIS A 31 -0.827 6.390 4.606 1.00 0.00 O ATOM 420 CB HIS A 31 -1.512 3.169 5.241 1.00 0.00 C ATOM 421 CG HIS A 31 -0.020 3.280 5.189 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.730 3.829 6.208 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.863 2.907 4.233 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.009 3.791 5.880 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.117 3.236 4.687 1.00 0.00 N ATOM 0 H HIS A 31 -3.760 3.464 4.156 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.257 4.984 6.117 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.800 2.687 6.175 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.848 2.521 4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.626 2.438 3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.827 4.153 6.485 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.990 3.077 4.184 1.00 0.00 H new ATOM 433 N GLN A 32 -1.556 5.135 2.886 1.00 0.00 N ATOM 434 CA GLN A 32 -0.877 5.933 1.873 1.00 0.00 C ATOM 435 C GLN A 32 -1.200 7.414 2.040 1.00 0.00 C ATOM 436 O GLN A 32 -0.437 8.279 1.609 1.00 0.00 O ATOM 437 CB GLN A 32 -1.278 5.466 0.472 1.00 0.00 C ATOM 438 CG GLN A 32 -0.594 4.179 0.041 1.00 0.00 C ATOM 439 CD GLN A 32 -0.455 4.068 -1.464 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.409 5.075 -2.171 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.386 2.839 -1.964 1.00 0.00 N ATOM 0 H GLN A 32 -2.087 4.347 2.516 1.00 0.00 H new ATOM 0 HA GLN A 32 0.197 5.798 2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.358 5.322 0.441 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.041 6.252 -0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.394 4.126 0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.163 3.327 0.413 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.428 2.032 -1.342 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.291 2.702 -2.970 1.00 0.00 H new ATOM 450 N ARG A 33 -2.336 7.700 2.667 1.00 0.00 N ATOM 451 CA ARG A 33 -2.761 9.076 2.890 1.00 0.00 C ATOM 452 C ARG A 33 -1.773 9.811 3.791 1.00 0.00 C ATOM 453 O ARG A 33 -1.886 11.020 3.996 1.00 0.00 O ATOM 454 CB ARG A 33 -4.157 9.107 3.514 1.00 0.00 C ATOM 455 CG ARG A 33 -5.111 8.082 2.923 1.00 0.00 C ATOM 456 CD ARG A 33 -6.553 8.561 2.986 1.00 0.00 C ATOM 457 NE ARG A 33 -6.835 9.583 1.981 1.00 0.00 N ATOM 458 CZ ARG A 33 -8.061 9.899 1.578 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.112 9.278 2.093 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.236 10.840 0.659 1.00 0.00 N ATOM 0 H ARG A 33 -2.979 6.996 3.030 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.791 9.581 1.925 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.070 8.934 4.587 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.581 10.103 3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.837 7.884 1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.015 7.140 3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.223 7.714 2.839 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.759 8.962 3.978 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.048 10.081 1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.981 8.555 2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.052 9.523 1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.429 11.321 0.262 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.177 11.082 0.350 1.00 0.00 H new ATOM 474 N ILE A 34 -0.807 9.074 4.326 1.00 0.00 N ATOM 475 CA ILE A 34 0.201 9.655 5.205 1.00 0.00 C ATOM 476 C ILE A 34 1.386 10.187 4.406 1.00 0.00 C ATOM 477 O ILE A 34 2.051 11.137 4.819 1.00 0.00 O ATOM 478 CB ILE A 34 0.709 8.630 6.235 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.715 7.678 5.586 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.456 7.853 6.829 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.325 6.689 6.555 1.00 0.00 C ATOM 0 H ILE A 34 -0.700 8.072 4.167 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.278 10.480 5.733 1.00 0.00 H new ATOM 0 HB ILE A 34 1.211 9.166 7.041 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.219 7.130 4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.512 8.263 5.127 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.080 7.132 7.555 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.140 8.543 7.323 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.984 7.326 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.028 6.047 6.025 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.850 7.229 7.343 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.537 6.078 6.996 1.00 0.00 H new ATOM 493 N HIS A 35 1.643 9.569 3.257 1.00 0.00 N ATOM 494 CA HIS A 35 2.747 9.981 2.398 1.00 0.00 C ATOM 495 C HIS A 35 2.387 11.243 1.618 1.00 0.00 C ATOM 496 O HIS A 35 3.015 12.289 1.785 1.00 0.00 O ATOM 497 CB HIS A 35 3.115 8.857 1.429 1.00 0.00 C ATOM 498 CG HIS A 35 3.610 7.618 2.109 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.773 7.580 2.849 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.091 6.369 2.161 1.00 0.00 C ATOM 501 CE1 HIS A 35 4.950 6.360 3.324 1.00 0.00 C ATOM 502 NE2 HIS A 35 3.943 5.606 2.922 1.00 0.00 N ATOM 0 H HIS A 35 1.102 8.782 2.900 1.00 0.00 H new ATOM 0 HA HIS A 35 3.606 10.199 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.241 8.607 0.827 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.882 9.216 0.743 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.178 6.035 1.692 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.778 6.035 3.937 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.818 4.618 3.141 1.00 0.00 H new