USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 305 CYS SG : rot -168:sc= -1.64! USER MOD Set 1.2: A 308 CYS SG : rot 180:sc= -0.603 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.58! C(o=-3.1!,f=-9!) USER MOD Set 1.4: A 319 CYS SG : rot 165:sc= 0.881 USER MOD Set 1.5: A 320 ASN : amide:sc= 0.00195 X(o=-3.1,f=-3.3) USER MOD Set 1.6: A 322 CYS SG : rot 180:sc= -0.169 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.292 K(o=-0.29,f=-1.2) USER MOD Single : A 311 MET CE :methyl 162:sc= -2.08 (180deg=-3.05!) USER MOD Single : A 317 SER OG : rot -31:sc= 0.144 USER MOD Single : A 318 HIS : no HD1:sc= -4.37! K(o=-4.4!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.247 3.843 -0.186 1.00 0.00 N ATOM 136 CA LEU A 299 9.998 4.480 -0.589 1.00 0.00 C ATOM 137 C LEU A 299 9.621 4.101 -2.019 1.00 0.00 C ATOM 138 O LEU A 299 8.449 4.137 -2.394 1.00 0.00 O ATOM 139 CB LEU A 299 10.116 6.001 -0.470 1.00 0.00 C ATOM 140 CG LEU A 299 8.785 6.748 -0.370 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.937 7.997 0.485 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.271 7.107 -1.756 1.00 0.00 C ATOM 0 HA LEU A 299 9.212 4.126 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.714 6.236 0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.662 6.377 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 299 8.057 6.093 0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 299 7.980 8.516 0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.260 7.715 1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.680 8.657 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.323 7.638 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.998 7.744 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.123 6.196 -2.336 1.00 0.00 H new ATOM 154 N ALA A 300 10.624 3.743 -2.812 1.00 0.00 N ATOM 155 CA ALA A 300 10.405 3.365 -4.205 1.00 0.00 C ATOM 156 C ALA A 300 9.556 2.103 -4.320 1.00 0.00 C ATOM 157 O ALA A 300 8.854 1.906 -5.312 1.00 0.00 O ATOM 158 CB ALA A 300 11.739 3.166 -4.908 1.00 0.00 C ATOM 0 H ALA A 300 11.599 3.706 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 300 9.860 4.176 -4.688 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.565 2.884 -5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.310 4.094 -4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.300 2.377 -4.407 1.00 0.00 H new ATOM 164 N ASP A 301 9.628 1.249 -3.306 1.00 0.00 N ATOM 165 CA ASP A 301 8.869 0.003 -3.303 1.00 0.00 C ATOM 166 C ASP A 301 7.397 0.239 -2.968 1.00 0.00 C ATOM 167 O ASP A 301 6.574 -0.667 -3.098 1.00 0.00 O ATOM 168 CB ASP A 301 9.480 -0.982 -2.302 1.00 0.00 C ATOM 169 CG ASP A 301 10.466 -1.930 -2.954 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.023 -2.823 -3.706 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.682 -1.780 -2.712 1.00 0.00 O ATOM 0 H ASP A 301 10.203 1.395 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 301 8.920 -0.418 -4.307 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.983 -0.427 -1.511 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.684 -1.558 -1.831 1.00 0.00 H new ATOM 176 N TYR A 302 7.067 1.452 -2.531 1.00 0.00 N ATOM 177 CA TYR A 302 5.695 1.788 -2.172 1.00 0.00 C ATOM 178 C TYR A 302 4.716 1.432 -3.287 1.00 0.00 C ATOM 179 O TYR A 302 5.111 1.244 -4.438 1.00 0.00 O ATOM 180 CB TYR A 302 5.592 3.271 -1.835 1.00 0.00 C ATOM 181 CG TYR A 302 5.998 3.563 -0.415 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.098 2.929 0.137 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.283 4.451 0.375 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.481 3.167 1.432 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.659 4.698 1.680 1.00 0.00 C ATOM 186 CZ TYR A 302 6.761 4.052 2.206 1.00 0.00 C ATOM 187 OH TYR A 302 7.141 4.294 3.507 1.00 0.00 O ATOM 0 H TYR A 302 7.732 2.217 -2.418 1.00 0.00 H new ATOM 0 HA TYR A 302 5.426 1.198 -1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.224 3.841 -2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.568 3.607 -1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.665 2.234 -0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.421 4.956 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.343 2.663 1.844 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.095 5.392 2.286 1.00 0.00 H new ATOM 0 HH TYR A 302 6.528 4.943 3.911 1.00 0.00 H new ATOM 197 N TRP A 303 3.438 1.342 -2.934 1.00 0.00 N ATOM 198 CA TRP A 303 2.398 1.010 -3.901 1.00 0.00 C ATOM 199 C TRP A 303 1.199 1.940 -3.750 1.00 0.00 C ATOM 200 O TRP A 303 1.048 2.616 -2.729 1.00 0.00 O ATOM 201 CB TRP A 303 1.955 -0.444 -3.722 1.00 0.00 C ATOM 202 CG TRP A 303 1.562 -0.777 -2.316 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.401 -1.005 -1.263 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.231 -0.922 -1.809 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.671 -1.281 -0.131 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.337 -1.236 -0.440 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.041 -0.816 -2.379 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.779 -1.444 0.365 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.149 -1.022 -1.577 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.012 -1.333 -0.219 1.00 0.00 C ATOM 0 H TRP A 303 3.097 1.494 -1.985 1.00 0.00 H new ATOM 0 HA TRP A 303 2.811 1.138 -4.902 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.112 -0.643 -4.384 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.766 -1.104 -4.031 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.479 -0.973 -1.312 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.060 -1.486 0.790 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.156 -0.578 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.676 -1.684 1.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.137 -0.942 -2.006 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.897 -1.489 0.380 1.00 0.00 H new ATOM 221 N LYS A 304 0.352 1.975 -4.775 1.00 0.00 N ATOM 222 CA LYS A 304 -0.833 2.826 -4.760 1.00 0.00 C ATOM 223 C LYS A 304 -2.086 2.021 -4.425 1.00 0.00 C ATOM 224 O LYS A 304 -2.370 1.004 -5.059 1.00 0.00 O ATOM 225 CB LYS A 304 -1.005 3.515 -6.114 1.00 0.00 C ATOM 226 CG LYS A 304 -2.065 4.605 -6.110 1.00 0.00 C ATOM 227 CD LYS A 304 -1.913 5.535 -7.302 1.00 0.00 C ATOM 228 CE LYS A 304 -0.726 6.470 -7.132 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.143 7.822 -6.671 1.00 0.00 N ATOM 0 H LYS A 304 0.465 1.424 -5.626 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.694 3.581 -3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.051 3.948 -6.416 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.267 2.767 -6.863 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -3.056 4.150 -6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.993 5.180 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.786 4.946 -8.210 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.824 6.121 -7.426 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.027 6.042 -6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.195 6.558 -8.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.304 8.428 -6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.790 8.242 -7.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.627 7.742 -5.754 1.00 0.00 H new ATOM 243 N CYS A 305 -2.835 2.483 -3.428 1.00 0.00 N ATOM 244 CA CYS A 305 -4.060 1.805 -3.016 1.00 0.00 C ATOM 245 C CYS A 305 -5.064 1.759 -4.165 1.00 0.00 C ATOM 246 O CYS A 305 -5.380 2.784 -4.769 1.00 0.00 O ATOM 247 CB CYS A 305 -4.681 2.503 -1.805 1.00 0.00 C ATOM 248 SG CYS A 305 -5.978 1.543 -0.992 1.00 0.00 S ATOM 0 H CYS A 305 -2.616 3.322 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.803 0.783 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.896 2.720 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.096 3.460 -2.123 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.608 2.298 -0.141 1.00 0.00 H new ATOM 254 N THR A 306 -5.553 0.561 -4.464 1.00 0.00 N ATOM 255 CA THR A 306 -6.510 0.367 -5.550 1.00 0.00 C ATOM 256 C THR A 306 -7.896 0.924 -5.218 1.00 0.00 C ATOM 257 O THR A 306 -8.811 0.834 -6.036 1.00 0.00 O ATOM 258 CB THR A 306 -6.622 -1.119 -5.888 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.105 -1.852 -4.776 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.308 -1.739 -6.310 1.00 0.00 C ATOM 0 H THR A 306 -5.302 -0.294 -3.968 1.00 0.00 H new ATOM 0 HA THR A 306 -6.133 0.920 -6.410 1.00 0.00 H new ATOM 0 HB THR A 306 -7.316 -1.171 -6.727 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.171 -2.801 -5.013 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.460 -2.795 -6.535 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.933 -1.229 -7.197 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.583 -1.641 -5.502 1.00 0.00 H new ATOM 268 N SER A 307 -8.061 1.497 -4.027 1.00 0.00 N ATOM 269 CA SER A 307 -9.350 2.050 -3.634 1.00 0.00 C ATOM 270 C SER A 307 -9.259 3.554 -3.420 1.00 0.00 C ATOM 271 O SER A 307 -9.971 4.328 -4.060 1.00 0.00 O ATOM 272 CB SER A 307 -9.850 1.372 -2.357 1.00 0.00 C ATOM 273 OG SER A 307 -11.266 1.324 -2.326 1.00 0.00 O ATOM 0 H SER A 307 -7.326 1.589 -3.326 1.00 0.00 H new ATOM 0 HA SER A 307 -10.057 1.861 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.447 0.361 -2.297 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.482 1.914 -1.486 1.00 0.00 H new ATOM 0 HG SER A 307 -11.560 0.885 -1.501 1.00 0.00 H new ATOM 279 N CYS A 308 -8.391 3.955 -2.506 1.00 0.00 N ATOM 280 CA CYS A 308 -8.211 5.364 -2.188 1.00 0.00 C ATOM 281 C CYS A 308 -7.032 5.981 -2.947 1.00 0.00 C ATOM 282 O CYS A 308 -6.901 7.203 -3.010 1.00 0.00 O ATOM 283 CB CYS A 308 -8.029 5.525 -0.677 1.00 0.00 C ATOM 284 SG CYS A 308 -6.358 5.188 -0.076 1.00 0.00 S ATOM 0 H CYS A 308 -7.797 3.323 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.104 5.901 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.302 6.543 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.725 4.858 -0.168 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.318 5.356 1.212 1.00 0.00 H new ATOM 290 N ASN A 309 -6.181 5.137 -3.527 1.00 0.00 N ATOM 291 CA ASN A 309 -5.026 5.616 -4.280 1.00 0.00 C ATOM 292 C ASN A 309 -4.056 6.392 -3.387 1.00 0.00 C ATOM 293 O ASN A 309 -3.827 7.586 -3.591 1.00 0.00 O ATOM 294 CB ASN A 309 -5.487 6.496 -5.445 1.00 0.00 C ATOM 295 CG ASN A 309 -5.570 5.728 -6.750 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.181 6.230 -7.805 1.00 0.00 O ATOM 297 ND2 ASN A 309 -6.079 4.504 -6.685 1.00 0.00 N ATOM 0 H ASN A 309 -6.270 4.122 -3.490 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.497 4.747 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.464 6.920 -5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.797 7.332 -5.561 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -6.160 3.940 -7.531 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -6.389 4.128 -5.789 1.00 0.00 H new ATOM 304 N GLU A 310 -3.477 5.703 -2.407 1.00 0.00 N ATOM 305 CA GLU A 310 -2.521 6.322 -1.494 1.00 0.00 C ATOM 306 C GLU A 310 -1.167 5.629 -1.595 1.00 0.00 C ATOM 307 O GLU A 310 -1.056 4.549 -2.172 1.00 0.00 O ATOM 308 CB GLU A 310 -3.034 6.258 -0.056 1.00 0.00 C ATOM 309 CG GLU A 310 -2.333 7.222 0.890 1.00 0.00 C ATOM 310 CD GLU A 310 -2.280 8.638 0.350 1.00 0.00 C ATOM 311 OE1 GLU A 310 -1.391 8.924 -0.479 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.128 9.460 0.755 1.00 0.00 O ATOM 0 H GLU A 310 -3.654 4.715 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.405 7.368 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.103 6.472 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.911 5.242 0.319 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.850 7.223 1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.318 6.870 1.075 1.00 0.00 H new ATOM 319 N MET A 311 -0.140 6.257 -1.035 1.00 0.00 N ATOM 320 CA MET A 311 1.207 5.698 -1.072 1.00 0.00 C ATOM 321 C MET A 311 1.536 4.944 0.213 1.00 0.00 C ATOM 322 O MET A 311 1.854 5.552 1.236 1.00 0.00 O ATOM 323 CB MET A 311 2.235 6.808 -1.297 1.00 0.00 C ATOM 324 CG MET A 311 2.236 7.361 -2.714 1.00 0.00 C ATOM 325 SD MET A 311 2.569 6.095 -3.955 1.00 0.00 S ATOM 326 CE MET A 311 4.265 5.675 -3.566 1.00 0.00 C ATOM 0 H MET A 311 -0.213 7.152 -0.551 1.00 0.00 H new ATOM 0 HA MET A 311 1.248 4.991 -1.901 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.037 7.621 -0.599 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.228 6.424 -1.065 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.270 7.821 -2.921 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.987 8.147 -2.792 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.513 4.712 -4.012 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.930 6.441 -3.965 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.386 5.616 -2.484 1.00 0.00 H new ATOM 336 N ASN A 312 1.465 3.617 0.152 1.00 0.00 N ATOM 337 CA ASN A 312 1.763 2.783 1.312 1.00 0.00 C ATOM 338 C ASN A 312 3.021 1.947 1.077 1.00 0.00 C ATOM 339 O ASN A 312 3.285 1.511 -0.042 1.00 0.00 O ATOM 340 CB ASN A 312 0.586 1.860 1.622 1.00 0.00 C ATOM 341 CG ASN A 312 -0.366 2.464 2.631 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.226 2.258 3.836 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.341 3.215 2.140 1.00 0.00 N ATOM 0 H ASN A 312 1.204 3.097 -0.686 1.00 0.00 H new ATOM 0 HA ASN A 312 1.936 3.444 2.162 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.046 1.642 0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.962 0.911 2.003 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.015 3.651 2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.417 3.358 1.133 1.00 0.00 H new ATOM 350 N PRO A 313 3.812 1.709 2.138 1.00 0.00 N ATOM 351 CA PRO A 313 5.041 0.917 2.042 1.00 0.00 C ATOM 352 C PRO A 313 4.761 -0.548 1.717 1.00 0.00 C ATOM 353 O PRO A 313 3.639 -1.026 1.884 1.00 0.00 O ATOM 354 CB PRO A 313 5.665 1.044 3.435 1.00 0.00 C ATOM 355 CG PRO A 313 4.524 1.371 4.335 1.00 0.00 C ATOM 356 CD PRO A 313 3.570 2.188 3.512 1.00 0.00 C ATOM 0 HA PRO A 313 5.688 1.271 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.153 0.117 3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.424 1.826 3.459 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.044 0.464 4.703 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.863 1.929 5.208 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.536 2.028 3.818 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.769 3.255 3.607 1.00 0.00 H new ATOM 364 N PRO A 314 5.783 -1.282 1.246 1.00 0.00 N ATOM 365 CA PRO A 314 5.645 -2.699 0.897 1.00 0.00 C ATOM 366 C PRO A 314 5.095 -3.526 2.054 1.00 0.00 C ATOM 367 O PRO A 314 4.398 -4.519 1.845 1.00 0.00 O ATOM 368 CB PRO A 314 7.077 -3.138 0.554 1.00 0.00 C ATOM 369 CG PRO A 314 7.962 -2.056 1.077 1.00 0.00 C ATOM 370 CD PRO A 314 7.151 -0.794 1.018 1.00 0.00 C ATOM 0 HA PRO A 314 4.941 -2.846 0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.315 -4.097 1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.202 -3.262 -0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.278 -2.270 2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.867 -1.967 0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.459 -0.078 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.248 -0.294 0.054 1.00 0.00 H new ATOM 378 N LEU A 315 5.412 -3.108 3.275 1.00 0.00 N ATOM 379 CA LEU A 315 4.948 -3.807 4.468 1.00 0.00 C ATOM 380 C LEU A 315 4.530 -2.809 5.549 1.00 0.00 C ATOM 381 O LEU A 315 5.296 -1.909 5.893 1.00 0.00 O ATOM 382 CB LEU A 315 6.049 -4.728 5.000 1.00 0.00 C ATOM 383 CG LEU A 315 5.823 -6.220 4.742 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.122 -6.895 4.327 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.242 -6.893 5.976 1.00 0.00 C ATOM 0 H LEU A 315 5.989 -2.288 3.464 1.00 0.00 H new ATOM 0 HA LEU A 315 4.080 -4.409 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.997 -4.436 4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.146 -4.571 6.074 1.00 0.00 H new ATOM 0 HG LEU A 315 5.108 -6.322 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.940 -7.955 4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.497 -6.432 3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.860 -6.782 5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 315 5.088 -7.953 5.774 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.933 -6.779 6.812 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.288 -6.430 6.228 1.00 0.00 H new ATOM 397 N PRO A 316 3.307 -2.942 6.103 1.00 0.00 N ATOM 398 CA PRO A 316 2.347 -3.993 5.736 1.00 0.00 C ATOM 399 C PRO A 316 1.779 -3.799 4.334 1.00 0.00 C ATOM 400 O PRO A 316 1.847 -2.705 3.771 1.00 0.00 O ATOM 401 CB PRO A 316 1.230 -3.859 6.784 1.00 0.00 C ATOM 402 CG PRO A 316 1.777 -2.958 7.840 1.00 0.00 C ATOM 403 CD PRO A 316 2.765 -2.067 7.148 1.00 0.00 C ATOM 0 HA PRO A 316 2.818 -4.976 5.723 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.326 -3.441 6.342 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.962 -4.831 7.198 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.983 -2.374 8.305 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.257 -3.532 8.633 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.288 -1.182 6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.542 -1.718 7.828 1.00 0.00 H new ATOM 411 N SER A 317 1.221 -4.868 3.772 1.00 0.00 N ATOM 412 CA SER A 317 0.644 -4.819 2.433 1.00 0.00 C ATOM 413 C SER A 317 -0.822 -4.387 2.478 1.00 0.00 C ATOM 414 O SER A 317 -1.683 -5.016 1.862 1.00 0.00 O ATOM 415 CB SER A 317 0.764 -6.185 1.756 1.00 0.00 C ATOM 416 OG SER A 317 2.088 -6.681 1.838 1.00 0.00 O ATOM 0 H SER A 317 1.156 -5.780 4.225 1.00 0.00 H new ATOM 0 HA SER A 317 1.200 -4.081 1.855 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.079 -6.889 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.467 -6.103 0.710 1.00 0.00 H new ATOM 0 HG SER A 317 2.719 -5.931 1.831 1.00 0.00 H new ATOM 422 N HIS A 318 -1.099 -3.309 3.204 1.00 0.00 N ATOM 423 CA HIS A 318 -2.458 -2.793 3.319 1.00 0.00 C ATOM 424 C HIS A 318 -2.444 -1.303 3.645 1.00 0.00 C ATOM 425 O HIS A 318 -1.634 -0.842 4.450 1.00 0.00 O ATOM 426 CB HIS A 318 -3.235 -3.559 4.392 1.00 0.00 C ATOM 427 CG HIS A 318 -2.625 -3.472 5.757 1.00 0.00 C ATOM 428 ND1 HIS A 318 -2.096 -4.561 6.417 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.466 -2.416 6.590 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.640 -4.180 7.597 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.852 -2.883 7.725 1.00 0.00 N ATOM 0 H HIS A 318 -0.400 -2.776 3.722 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.955 -2.934 2.359 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.254 -3.174 4.434 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.302 -4.607 4.100 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.766 -1.397 6.397 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.174 -4.820 8.331 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.600 -2.319 8.537 1.00 0.00 H new ATOM 440 N CYS A 319 -3.340 -0.555 3.010 1.00 0.00 N ATOM 441 CA CYS A 319 -3.426 0.885 3.227 1.00 0.00 C ATOM 442 C CYS A 319 -3.607 1.215 4.705 1.00 0.00 C ATOM 443 O CYS A 319 -4.581 0.803 5.329 1.00 0.00 O ATOM 444 CB CYS A 319 -4.581 1.479 2.420 1.00 0.00 C ATOM 445 SG CYS A 319 -4.501 3.275 2.239 1.00 0.00 S ATOM 0 H CYS A 319 -4.017 -0.922 2.341 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.487 1.325 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.591 1.024 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.522 1.214 2.902 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.311 3.652 1.295 1.00 0.00 H new ATOM 450 N ASN A 320 -2.662 1.966 5.258 1.00 0.00 N ATOM 451 CA ASN A 320 -2.722 2.354 6.663 1.00 0.00 C ATOM 452 C ASN A 320 -3.815 3.395 6.907 1.00 0.00 C ATOM 453 O ASN A 320 -4.107 3.738 8.052 1.00 0.00 O ATOM 454 CB ASN A 320 -1.368 2.907 7.115 1.00 0.00 C ATOM 455 CG ASN A 320 -0.477 1.836 7.711 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.248 1.805 8.921 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.034 0.951 6.864 1.00 0.00 N ATOM 0 H ASN A 320 -1.846 2.318 4.757 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.963 1.465 7.245 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.863 3.364 6.264 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.528 3.694 7.852 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.643 0.208 7.208 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.182 1.014 5.869 1.00 0.00 H new ATOM 464 N ARG A 321 -4.415 3.898 5.830 1.00 0.00 N ATOM 465 CA ARG A 321 -5.468 4.901 5.944 1.00 0.00 C ATOM 466 C ARG A 321 -6.854 4.274 5.808 1.00 0.00 C ATOM 467 O ARG A 321 -7.635 4.263 6.758 1.00 0.00 O ATOM 468 CB ARG A 321 -5.281 5.984 4.880 1.00 0.00 C ATOM 469 CG ARG A 321 -5.942 7.306 5.235 1.00 0.00 C ATOM 470 CD ARG A 321 -6.502 7.998 4.003 1.00 0.00 C ATOM 471 NE ARG A 321 -7.791 7.438 3.600 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.643 8.052 2.783 1.00 0.00 C ATOM 473 NH1 ARG A 321 -8.348 9.243 2.278 1.00 0.00 N ATOM 474 NH2 ARG A 321 -9.794 7.474 2.468 1.00 0.00 N ATOM 0 H ARG A 321 -4.190 3.628 4.873 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.395 5.349 6.935 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.215 6.150 4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.688 5.626 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -6.744 7.132 5.952 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -5.216 7.958 5.721 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.617 9.063 4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.793 7.905 3.181 1.00 0.00 H new ATOM 0 HE ARG A 321 -8.053 6.523 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -7.464 9.693 2.516 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -9.005 9.709 1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -10.027 6.558 2.852 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -10.447 7.945 1.842 1.00 0.00 H new ATOM 488 N CYS A 322 -7.158 3.765 4.617 1.00 0.00 N ATOM 489 CA CYS A 322 -8.457 3.150 4.359 1.00 0.00 C ATOM 490 C CYS A 322 -8.462 1.660 4.710 1.00 0.00 C ATOM 491 O CYS A 322 -9.522 1.036 4.764 1.00 0.00 O ATOM 492 CB CYS A 322 -8.860 3.357 2.891 1.00 0.00 C ATOM 493 SG CYS A 322 -8.173 2.145 1.733 1.00 0.00 S ATOM 0 H CYS A 322 -6.525 3.766 3.817 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.188 3.639 5.003 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.947 3.329 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.546 4.353 2.580 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.580 2.416 0.529 1.00 0.00 H new ATOM 498 N TRP A 323 -7.280 1.092 4.945 1.00 0.00 N ATOM 499 CA TRP A 323 -7.172 -0.324 5.283 1.00 0.00 C ATOM 500 C TRP A 323 -7.573 -1.195 4.097 1.00 0.00 C ATOM 501 O TRP A 323 -8.612 -1.855 4.116 1.00 0.00 O ATOM 502 CB TRP A 323 -8.044 -0.651 6.501 1.00 0.00 C ATOM 503 CG TRP A 323 -7.324 -1.441 7.551 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.828 -0.972 8.734 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.018 -2.840 7.514 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.233 -1.994 9.434 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.337 -3.150 8.707 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.254 -3.861 6.589 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.890 -4.438 8.996 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.810 -5.138 6.877 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.136 -5.416 8.072 1.00 0.00 C ATOM 0 H TRP A 323 -6.390 1.588 4.908 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.132 -0.537 5.530 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.406 0.279 6.940 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.920 -1.210 6.172 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.894 0.052 9.070 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.786 -1.906 10.347 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.774 -3.656 5.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.368 -4.656 9.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.986 -5.934 6.169 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.803 -6.424 8.269 1.00 0.00 H new ATOM 522 N ALA A 324 -6.740 -1.191 3.059 1.00 0.00 N ATOM 523 CA ALA A 324 -7.010 -1.980 1.862 1.00 0.00 C ATOM 524 C ALA A 324 -5.839 -2.898 1.532 1.00 0.00 C ATOM 525 O ALA A 324 -4.761 -2.437 1.157 1.00 0.00 O ATOM 526 CB ALA A 324 -7.314 -1.063 0.686 1.00 0.00 C ATOM 0 H ALA A 324 -5.875 -0.652 3.023 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.881 -2.605 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.514 -1.663 -0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.188 -0.454 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.458 -0.414 0.500 1.00 0.00 H new ATOM 532 N LEU A 325 -6.059 -4.201 1.671 1.00 0.00 N ATOM 533 CA LEU A 325 -5.023 -5.187 1.387 1.00 0.00 C ATOM 534 C LEU A 325 -4.625 -5.150 -0.086 1.00 0.00 C ATOM 535 O LEU A 325 -5.472 -4.986 -0.964 1.00 0.00 O ATOM 536 CB LEU A 325 -5.503 -6.584 1.770 1.00 0.00 C ATOM 537 CG LEU A 325 -4.778 -7.197 2.967 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.274 -7.182 2.748 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.140 -6.455 4.245 1.00 0.00 C ATOM 0 H LEU A 325 -6.946 -4.599 1.979 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.145 -4.940 1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.570 -6.540 1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.382 -7.244 0.911 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.098 -8.234 3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.776 -7.623 3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.031 -7.758 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.935 -6.154 2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.615 -6.905 5.088 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.849 -5.408 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -6.215 -6.520 4.411 1.00 0.00 H new