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 306 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 305 CYS SG : rot -168:sc= -2.93! USER MOD Set 2.2: A 308 CYS SG : rot 170:sc= -0.533 USER MOD Set 2.3: A 312 ASN : amide:sc= -3.25! C(o=-7.4!,f=-10!) USER MOD Set 2.4: A 319 CYS SG : rot 166:sc= 0.567 USER MOD Set 2.5: A 320 ASN : amide:sc= -1.55 K(o=-7.4,f=-5.8) USER MOD Set 2.6: A 322 CYS SG : rot 180:sc= 0.267 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 309 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 311 MET CE :methyl -178:sc= -3.98! (180deg=-4.08!) USER MOD Single : A 317 SER OG : rot -43:sc= 0.709 USER MOD Single : A 318 HIS : no HD1:sc= -2.4! K(o=-2.4!,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.327 3.854 -0.406 1.00 0.00 N ATOM 136 CA LEU A 299 10.027 4.439 -0.710 1.00 0.00 C ATOM 137 C LEU A 299 9.558 4.043 -2.107 1.00 0.00 C ATOM 138 O LEU A 299 8.361 4.013 -2.387 1.00 0.00 O ATOM 139 CB LEU A 299 10.093 5.964 -0.592 1.00 0.00 C ATOM 140 CG LEU A 299 8.911 6.609 0.134 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.303 7.970 0.689 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.717 6.735 -0.799 1.00 0.00 C ATOM 0 HA LEU A 299 9.307 4.054 0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 299 11.011 6.233 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.160 6.388 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 299 8.628 5.968 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.449 8.413 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 299 10.128 7.852 1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.613 8.621 -0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.886 7.196 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.987 7.354 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.421 5.745 -1.147 1.00 0.00 H new ATOM 154 N ALA A 300 10.514 3.745 -2.980 1.00 0.00 N ATOM 155 CA ALA A 300 10.206 3.356 -4.351 1.00 0.00 C ATOM 156 C ALA A 300 9.409 2.057 -4.399 1.00 0.00 C ATOM 157 O ALA A 300 8.577 1.860 -5.285 1.00 0.00 O ATOM 158 CB ALA A 300 11.490 3.223 -5.159 1.00 0.00 C ATOM 0 H ALA A 300 11.510 3.766 -2.762 1.00 0.00 H new ATOM 0 HA ALA A 300 9.588 4.138 -4.791 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.248 2.932 -6.181 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.015 4.178 -5.168 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.127 2.463 -4.707 1.00 0.00 H new ATOM 164 N ASP A 301 9.671 1.169 -3.447 1.00 0.00 N ATOM 165 CA ASP A 301 8.980 -0.115 -3.386 1.00 0.00 C ATOM 166 C ASP A 301 7.513 0.054 -2.991 1.00 0.00 C ATOM 167 O ASP A 301 6.728 -0.889 -3.079 1.00 0.00 O ATOM 168 CB ASP A 301 9.680 -1.046 -2.395 1.00 0.00 C ATOM 169 CG ASP A 301 10.770 -1.873 -3.049 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.590 -2.274 -4.219 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.802 -2.120 -2.392 1.00 0.00 O ATOM 0 H ASP A 301 10.357 1.314 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 301 9.013 -0.555 -4.383 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.112 -0.454 -1.588 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.944 -1.712 -1.944 1.00 0.00 H new ATOM 176 N TYR A 302 7.147 1.254 -2.544 1.00 0.00 N ATOM 177 CA TYR A 302 5.778 1.530 -2.129 1.00 0.00 C ATOM 178 C TYR A 302 4.770 1.120 -3.197 1.00 0.00 C ATOM 179 O TYR A 302 5.141 0.777 -4.320 1.00 0.00 O ATOM 180 CB TYR A 302 5.621 3.013 -1.806 1.00 0.00 C ATOM 181 CG TYR A 302 6.101 3.357 -0.421 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.219 2.733 0.107 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.436 4.288 0.364 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.668 3.024 1.372 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.877 4.587 1.638 1.00 0.00 C ATOM 186 CZ TYR A 302 6.995 3.952 2.139 1.00 0.00 C ATOM 187 OH TYR A 302 7.440 4.245 3.407 1.00 0.00 O ATOM 0 H TYR A 302 7.781 2.049 -2.461 1.00 0.00 H new ATOM 0 HA TYR A 302 5.575 0.938 -1.237 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.177 3.601 -2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.572 3.293 -1.903 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.748 2.003 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.561 4.786 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.544 2.529 1.764 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.350 5.314 2.239 1.00 0.00 H new ATOM 0 HH TYR A 302 6.855 4.919 3.811 1.00 0.00 H new ATOM 197 N TRP A 303 3.491 1.161 -2.838 1.00 0.00 N ATOM 198 CA TRP A 303 2.423 0.799 -3.762 1.00 0.00 C ATOM 199 C TRP A 303 1.244 1.759 -3.627 1.00 0.00 C ATOM 200 O TRP A 303 1.129 2.480 -2.634 1.00 0.00 O ATOM 201 CB TRP A 303 1.963 -0.637 -3.504 1.00 0.00 C ATOM 202 CG TRP A 303 1.633 -0.907 -2.069 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.515 -1.140 -1.053 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.326 -0.972 -1.488 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.836 -1.344 0.123 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.491 -1.247 -0.118 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.969 -0.824 -1.995 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.589 -1.376 0.750 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.040 -0.953 -1.131 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.845 -1.226 0.228 1.00 0.00 C ATOM 0 H TRP A 303 3.169 1.442 -1.912 1.00 0.00 H new ATOM 0 HA TRP A 303 2.811 0.869 -4.778 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.086 -0.845 -4.116 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.746 -1.325 -3.825 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.590 -1.161 -1.159 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.264 -1.536 1.029 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.129 -0.613 -3.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.441 -1.587 1.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.045 -0.841 -1.511 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.703 -1.320 0.877 1.00 0.00 H new ATOM 221 N LYS A 304 0.373 1.766 -4.632 1.00 0.00 N ATOM 222 CA LYS A 304 -0.793 2.641 -4.627 1.00 0.00 C ATOM 223 C LYS A 304 -2.063 1.868 -4.286 1.00 0.00 C ATOM 224 O LYS A 304 -2.387 0.874 -4.934 1.00 0.00 O ATOM 225 CB LYS A 304 -0.950 3.322 -5.988 1.00 0.00 C ATOM 226 CG LYS A 304 -2.020 4.403 -6.006 1.00 0.00 C ATOM 227 CD LYS A 304 -1.518 5.675 -6.673 1.00 0.00 C ATOM 228 CE LYS A 304 -0.332 6.265 -5.926 1.00 0.00 C ATOM 229 NZ LYS A 304 0.730 6.738 -6.857 1.00 0.00 N ATOM 0 H LYS A 304 0.453 1.175 -5.460 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.638 3.400 -3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.004 3.762 -6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.194 2.568 -6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.900 4.037 -6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.331 4.625 -4.985 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.230 5.458 -7.702 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.324 6.408 -6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.670 7.097 -5.307 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.083 5.515 -5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.521 7.133 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 1.070 5.939 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 0.341 7.472 -7.483 1.00 0.00 H new ATOM 243 N CYS A 305 -2.784 2.334 -3.268 1.00 0.00 N ATOM 244 CA CYS A 305 -4.023 1.682 -2.851 1.00 0.00 C ATOM 245 C CYS A 305 -5.008 1.603 -4.016 1.00 0.00 C ATOM 246 O CYS A 305 -5.292 2.606 -4.672 1.00 0.00 O ATOM 247 CB CYS A 305 -4.658 2.428 -1.677 1.00 0.00 C ATOM 248 SG CYS A 305 -5.910 1.470 -0.788 1.00 0.00 S ATOM 0 H CYS A 305 -2.533 3.156 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.780 0.669 -2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.874 2.719 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.113 3.347 -2.047 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.571 2.255 0.010 1.00 0.00 H new ATOM 254 N THR A 306 -5.510 0.402 -4.273 1.00 0.00 N ATOM 255 CA THR A 306 -6.447 0.175 -5.371 1.00 0.00 C ATOM 256 C THR A 306 -7.827 0.781 -5.106 1.00 0.00 C ATOM 257 O THR A 306 -8.723 0.665 -5.942 1.00 0.00 O ATOM 258 CB THR A 306 -6.588 -1.325 -5.636 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.314 -1.952 -4.593 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.258 -2.037 -5.762 1.00 0.00 C ATOM 0 H THR A 306 -5.284 -0.434 -3.735 1.00 0.00 H new ATOM 0 HA THR A 306 -6.036 0.676 -6.247 1.00 0.00 H new ATOM 0 HB THR A 306 -7.116 -1.403 -6.587 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.395 -2.910 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.429 -3.097 -5.949 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.693 -1.609 -6.590 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.693 -1.918 -4.838 1.00 0.00 H new ATOM 268 N SER A 307 -8.011 1.421 -3.952 1.00 0.00 N ATOM 269 CA SER A 307 -9.297 2.021 -3.627 1.00 0.00 C ATOM 270 C SER A 307 -9.170 3.526 -3.449 1.00 0.00 C ATOM 271 O SER A 307 -9.836 4.304 -4.133 1.00 0.00 O ATOM 272 CB SER A 307 -9.869 1.394 -2.354 1.00 0.00 C ATOM 273 OG SER A 307 -9.506 0.028 -2.249 1.00 0.00 O ATOM 0 H SER A 307 -7.293 1.535 -3.236 1.00 0.00 H new ATOM 0 HA SER A 307 -9.976 1.829 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.505 1.938 -1.482 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.955 1.485 -2.356 1.00 0.00 H new ATOM 0 HG SER A 307 -9.883 -0.348 -1.426 1.00 0.00 H new ATOM 279 N CYS A 308 -8.319 3.926 -2.518 1.00 0.00 N ATOM 280 CA CYS A 308 -8.108 5.337 -2.229 1.00 0.00 C ATOM 281 C CYS A 308 -6.886 5.898 -2.962 1.00 0.00 C ATOM 282 O CYS A 308 -6.700 7.113 -3.025 1.00 0.00 O ATOM 283 CB CYS A 308 -7.968 5.530 -0.718 1.00 0.00 C ATOM 284 SG CYS A 308 -6.345 5.096 -0.050 1.00 0.00 S ATOM 0 H CYS A 308 -7.761 3.291 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.974 5.892 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.178 6.572 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.725 4.928 -0.216 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.264 5.493 1.185 1.00 0.00 H new ATOM 290 N ASN A 309 -6.059 5.015 -3.518 1.00 0.00 N ATOM 291 CA ASN A 309 -4.867 5.442 -4.244 1.00 0.00 C ATOM 292 C ASN A 309 -3.910 6.216 -3.338 1.00 0.00 C ATOM 293 O ASN A 309 -3.641 7.397 -3.565 1.00 0.00 O ATOM 294 CB ASN A 309 -5.263 6.299 -5.447 1.00 0.00 C ATOM 295 CG ASN A 309 -5.364 5.490 -6.725 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.916 4.390 -6.736 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.828 6.033 -7.813 1.00 0.00 N ATOM 0 H ASN A 309 -6.192 4.004 -3.480 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.349 4.549 -4.594 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.221 6.779 -5.248 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.529 7.094 -5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.865 5.535 -8.702 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.380 6.948 -7.759 1.00 0.00 H new ATOM 304 N GLU A 310 -3.386 5.541 -2.318 1.00 0.00 N ATOM 305 CA GLU A 310 -2.446 6.160 -1.389 1.00 0.00 C ATOM 306 C GLU A 310 -1.079 5.501 -1.495 1.00 0.00 C ATOM 307 O GLU A 310 -0.945 4.417 -2.061 1.00 0.00 O ATOM 308 CB GLU A 310 -2.956 6.057 0.050 1.00 0.00 C ATOM 309 CG GLU A 310 -2.271 7.013 1.014 1.00 0.00 C ATOM 310 CD GLU A 310 -2.262 8.444 0.511 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.157 8.800 -0.284 1.00 0.00 O ATOM 312 OE2 GLU A 310 -1.359 9.208 0.912 1.00 0.00 O ATOM 0 H GLU A 310 -3.597 4.564 -2.114 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.356 7.213 -1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.028 6.252 0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.814 5.036 0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.777 6.974 1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.245 6.684 1.179 1.00 0.00 H new ATOM 319 N MET A 311 -0.069 6.161 -0.943 1.00 0.00 N ATOM 320 CA MET A 311 1.294 5.641 -0.974 1.00 0.00 C ATOM 321 C MET A 311 1.616 4.880 0.307 1.00 0.00 C ATOM 322 O MET A 311 1.873 5.482 1.351 1.00 0.00 O ATOM 323 CB MET A 311 2.292 6.784 -1.164 1.00 0.00 C ATOM 324 CG MET A 311 2.259 7.394 -2.557 1.00 0.00 C ATOM 325 SD MET A 311 3.605 6.812 -3.605 1.00 0.00 S ATOM 326 CE MET A 311 3.536 5.049 -3.297 1.00 0.00 C ATOM 0 H MET A 311 -0.167 7.058 -0.468 1.00 0.00 H new ATOM 0 HA MET A 311 1.374 4.952 -1.815 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.084 7.563 -0.430 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.297 6.415 -0.961 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.307 7.156 -3.031 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.312 8.480 -2.475 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.334 4.552 -3.849 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.661 4.861 -2.231 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.572 4.660 -3.624 1.00 0.00 H new ATOM 336 N ASN A 312 1.600 3.552 0.224 1.00 0.00 N ATOM 337 CA ASN A 312 1.889 2.714 1.382 1.00 0.00 C ATOM 338 C ASN A 312 3.132 1.858 1.153 1.00 0.00 C ATOM 339 O ASN A 312 3.365 1.371 0.047 1.00 0.00 O ATOM 340 CB ASN A 312 0.696 1.812 1.692 1.00 0.00 C ATOM 341 CG ASN A 312 -0.360 2.520 2.514 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.250 2.622 3.736 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.393 3.015 1.844 1.00 0.00 N ATOM 0 H ASN A 312 1.391 3.036 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 312 2.078 3.373 2.229 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.254 1.464 0.758 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.041 0.929 2.230 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.137 3.503 2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.443 2.907 0.831 1.00 0.00 H new ATOM 350 N PRO A 313 3.947 1.658 2.204 1.00 0.00 N ATOM 351 CA PRO A 313 5.167 0.851 2.115 1.00 0.00 C ATOM 352 C PRO A 313 4.865 -0.630 1.922 1.00 0.00 C ATOM 353 O PRO A 313 3.751 -1.084 2.185 1.00 0.00 O ATOM 354 CB PRO A 313 5.850 1.080 3.465 1.00 0.00 C ATOM 355 CG PRO A 313 4.743 1.449 4.392 1.00 0.00 C ATOM 356 CD PRO A 313 3.741 2.200 3.561 1.00 0.00 C ATOM 0 HA PRO A 313 5.779 1.136 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.368 0.183 3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.595 1.873 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.294 0.561 4.837 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.110 2.066 5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.722 2.032 3.911 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.916 3.275 3.595 1.00 0.00 H new ATOM 364 N PRO A 314 5.859 -1.409 1.467 1.00 0.00 N ATOM 365 CA PRO A 314 5.696 -2.849 1.248 1.00 0.00 C ATOM 366 C PRO A 314 5.183 -3.556 2.497 1.00 0.00 C ATOM 367 O PRO A 314 4.474 -4.559 2.411 1.00 0.00 O ATOM 368 CB PRO A 314 7.110 -3.332 0.894 1.00 0.00 C ATOM 369 CG PRO A 314 8.023 -2.214 1.280 1.00 0.00 C ATOM 370 CD PRO A 314 7.218 -0.956 1.138 1.00 0.00 C ATOM 0 HA PRO A 314 4.963 -3.064 0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.359 -4.246 1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.193 -3.557 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.379 -2.336 2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.903 -2.189 0.637 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.561 -0.176 1.817 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.277 -0.548 0.129 1.00 0.00 H new ATOM 378 N LEU A 315 5.544 -3.020 3.658 1.00 0.00 N ATOM 379 CA LEU A 315 5.121 -3.585 4.932 1.00 0.00 C ATOM 380 C LEU A 315 4.655 -2.475 5.879 1.00 0.00 C ATOM 381 O LEU A 315 5.435 -1.589 6.226 1.00 0.00 O ATOM 382 CB LEU A 315 6.269 -4.372 5.570 1.00 0.00 C ATOM 383 CG LEU A 315 5.902 -5.777 6.050 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.635 -6.691 4.866 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.006 -6.345 6.928 1.00 0.00 C ATOM 0 H LEU A 315 6.132 -2.191 3.742 1.00 0.00 H new ATOM 0 HA LEU A 315 4.287 -4.263 4.750 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.081 -4.452 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.652 -3.804 6.417 1.00 0.00 H new ATOM 0 HG LEU A 315 4.991 -5.712 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.375 -7.686 5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 315 4.810 -6.292 4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.528 -6.752 4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.728 -7.345 7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.934 -6.397 6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.149 -5.701 7.796 1.00 0.00 H new ATOM 397 N PRO A 316 3.378 -2.500 6.309 1.00 0.00 N ATOM 398 CA PRO A 316 2.404 -3.529 5.928 1.00 0.00 C ATOM 399 C PRO A 316 1.991 -3.419 4.465 1.00 0.00 C ATOM 400 O PRO A 316 2.172 -2.377 3.835 1.00 0.00 O ATOM 401 CB PRO A 316 1.197 -3.262 6.843 1.00 0.00 C ATOM 402 CG PRO A 316 1.671 -2.277 7.862 1.00 0.00 C ATOM 403 CD PRO A 316 2.783 -1.509 7.213 1.00 0.00 C ATOM 0 HA PRO A 316 2.819 -4.531 6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.356 -2.864 6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.854 -4.182 7.317 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.863 -1.611 8.166 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.021 -2.784 8.761 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.411 -0.639 6.671 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.504 -1.145 7.945 1.00 0.00 H new ATOM 411 N SER A 317 1.431 -4.500 3.931 1.00 0.00 N ATOM 412 CA SER A 317 0.988 -4.524 2.542 1.00 0.00 C ATOM 413 C SER A 317 -0.469 -4.083 2.421 1.00 0.00 C ATOM 414 O SER A 317 -1.176 -4.491 1.498 1.00 0.00 O ATOM 415 CB SER A 317 1.158 -5.927 1.957 1.00 0.00 C ATOM 416 OG SER A 317 2.337 -6.545 2.443 1.00 0.00 O ATOM 0 H SER A 317 1.273 -5.370 4.439 1.00 0.00 H new ATOM 0 HA SER A 317 1.605 -3.823 1.980 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.292 -6.538 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.197 -5.868 0.869 1.00 0.00 H new ATOM 0 HG SER A 317 3.071 -5.896 2.440 1.00 0.00 H new ATOM 422 N HIS A 318 -0.914 -3.244 3.354 1.00 0.00 N ATOM 423 CA HIS A 318 -2.285 -2.748 3.342 1.00 0.00 C ATOM 424 C HIS A 318 -2.321 -1.253 3.648 1.00 0.00 C ATOM 425 O HIS A 318 -1.511 -0.750 4.426 1.00 0.00 O ATOM 426 CB HIS A 318 -3.139 -3.519 4.355 1.00 0.00 C ATOM 427 CG HIS A 318 -2.834 -3.189 5.786 1.00 0.00 C ATOM 428 ND1 HIS A 318 -2.424 -4.132 6.707 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.889 -2.013 6.457 1.00 0.00 C ATOM 430 CE1 HIS A 318 -2.241 -3.550 7.880 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.515 -2.266 7.754 1.00 0.00 N ATOM 0 H HIS A 318 -0.345 -2.895 4.125 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.697 -2.904 2.345 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.191 -3.311 4.161 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.992 -4.588 4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.174 -1.055 6.048 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.922 -4.042 8.787 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.458 -1.573 8.500 1.00 0.00 H new ATOM 440 N CYS A 319 -3.265 -0.549 3.034 1.00 0.00 N ATOM 441 CA CYS A 319 -3.401 0.886 3.248 1.00 0.00 C ATOM 442 C CYS A 319 -3.796 1.178 4.690 1.00 0.00 C ATOM 443 O CYS A 319 -4.899 0.857 5.118 1.00 0.00 O ATOM 444 CB CYS A 319 -4.441 1.473 2.291 1.00 0.00 C ATOM 445 SG CYS A 319 -4.671 3.257 2.458 1.00 0.00 S ATOM 0 H CYS A 319 -3.945 -0.947 2.386 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.436 1.353 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.143 1.250 1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.396 0.977 2.461 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.326 3.708 1.430 1.00 0.00 H new ATOM 450 N ASN A 320 -2.884 1.784 5.441 1.00 0.00 N ATOM 451 CA ASN A 320 -3.147 2.108 6.842 1.00 0.00 C ATOM 452 C ASN A 320 -4.248 3.159 6.981 1.00 0.00 C ATOM 453 O ASN A 320 -4.772 3.377 8.073 1.00 0.00 O ATOM 454 CB ASN A 320 -1.871 2.591 7.543 1.00 0.00 C ATOM 455 CG ASN A 320 -0.985 3.437 6.648 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.345 4.554 6.275 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.180 2.905 6.299 1.00 0.00 N ATOM 0 H ASN A 320 -1.960 2.060 5.108 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.489 1.192 7.324 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -2.145 3.170 8.425 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.306 1.727 7.892 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.819 3.426 5.698 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.437 1.976 6.632 1.00 0.00 H new ATOM 464 N ARG A 321 -4.597 3.810 5.874 1.00 0.00 N ATOM 465 CA ARG A 321 -5.636 4.834 5.888 1.00 0.00 C ATOM 466 C ARG A 321 -7.027 4.211 5.777 1.00 0.00 C ATOM 467 O ARG A 321 -7.737 4.075 6.773 1.00 0.00 O ATOM 468 CB ARG A 321 -5.412 5.832 4.747 1.00 0.00 C ATOM 469 CG ARG A 321 -4.854 7.168 5.209 1.00 0.00 C ATOM 470 CD ARG A 321 -5.937 8.053 5.804 1.00 0.00 C ATOM 471 NE ARG A 321 -6.750 8.698 4.774 1.00 0.00 N ATOM 472 CZ ARG A 321 -7.893 8.201 4.302 1.00 0.00 C ATOM 473 NH1 ARG A 321 -8.364 7.045 4.753 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.566 8.863 3.371 1.00 0.00 N ATOM 0 H ARG A 321 -4.177 3.647 4.959 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.576 5.362 6.840 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.728 5.393 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.358 6.001 4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.073 7.000 5.951 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.388 7.679 4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.579 7.454 6.450 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.476 8.816 6.432 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.421 9.585 4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -7.850 6.529 5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -9.240 6.673 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -8.209 9.751 3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -9.441 8.485 3.008 1.00 0.00 H new ATOM 488 N CYS A 322 -7.414 3.840 4.558 1.00 0.00 N ATOM 489 CA CYS A 322 -8.723 3.240 4.319 1.00 0.00 C ATOM 490 C CYS A 322 -8.738 1.760 4.705 1.00 0.00 C ATOM 491 O CYS A 322 -9.801 1.173 4.900 1.00 0.00 O ATOM 492 CB CYS A 322 -9.125 3.413 2.847 1.00 0.00 C ATOM 493 SG CYS A 322 -8.410 2.193 1.714 1.00 0.00 S ATOM 0 H CYS A 322 -6.839 3.945 3.722 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.449 3.755 4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.211 3.363 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.829 4.409 2.519 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.818 2.434 0.503 1.00 0.00 H new ATOM 498 N TRP A 323 -7.553 1.160 4.806 1.00 0.00 N ATOM 499 CA TRP A 323 -7.431 -0.252 5.160 1.00 0.00 C ATOM 500 C TRP A 323 -7.830 -1.141 3.988 1.00 0.00 C ATOM 501 O TRP A 323 -8.891 -1.766 3.997 1.00 0.00 O ATOM 502 CB TRP A 323 -8.281 -0.579 6.391 1.00 0.00 C ATOM 503 CG TRP A 323 -7.554 -1.418 7.396 1.00 0.00 C ATOM 504 CD1 TRP A 323 -7.163 -2.717 7.247 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.121 -1.016 8.702 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.518 -3.150 8.380 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.480 -2.124 9.288 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.216 0.171 9.433 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.935 -2.079 10.568 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.674 0.215 10.704 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.040 -0.904 11.260 1.00 0.00 C ATOM 0 H TRP A 323 -6.662 1.631 4.647 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.386 -0.449 5.401 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.599 0.350 6.863 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.184 -1.101 6.074 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -7.336 -3.318 6.366 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -6.131 -4.083 8.522 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.704 1.038 9.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.447 -2.941 10.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.740 1.127 11.278 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.626 -0.837 12.255 1.00 0.00 H new ATOM 522 N ALA A 324 -6.967 -1.192 2.976 1.00 0.00 N ATOM 523 CA ALA A 324 -7.224 -2.004 1.793 1.00 0.00 C ATOM 524 C ALA A 324 -5.981 -2.788 1.385 1.00 0.00 C ATOM 525 O ALA A 324 -5.048 -2.234 0.803 1.00 0.00 O ATOM 526 CB ALA A 324 -7.697 -1.126 0.645 1.00 0.00 C ATOM 0 H ALA A 324 -6.085 -0.680 2.953 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.009 -2.720 2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.885 -1.745 -0.232 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.616 -0.615 0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.929 -0.388 0.411 1.00 0.00 H new ATOM 532 N LEU A 325 -5.976 -4.082 1.692 1.00 0.00 N ATOM 533 CA LEU A 325 -4.848 -4.943 1.353 1.00 0.00 C ATOM 534 C LEU A 325 -4.610 -4.957 -0.153 1.00 0.00 C ATOM 535 O LEU A 325 -5.553 -4.869 -0.941 1.00 0.00 O ATOM 536 CB LEU A 325 -5.098 -6.367 1.858 1.00 0.00 C ATOM 537 CG LEU A 325 -4.425 -6.711 3.188 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.256 -6.199 4.354 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.211 -8.213 3.302 1.00 0.00 C ATOM 0 H LEU A 325 -6.739 -4.557 2.174 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.957 -4.545 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.173 -6.515 1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.752 -7.071 1.101 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.452 -6.221 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.762 -6.453 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.359 -5.116 4.280 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.243 -6.660 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.731 -8.441 4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.173 -8.723 3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.575 -8.553 2.485 1.00 0.00 H new