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 -171:sc= -2.21! USER MOD Set 1.2: A 308 CYS SG : rot 180:sc= -0.842 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.09! C(o=-2.5!,f=-8.3!) USER MOD Set 1.4: A 319 CYS SG : rot 170:sc= 0.531 USER MOD Set 1.5: A 320 ASN : amide:sc= 0.937 K(o=-2.5,f=-4.3) USER MOD Set 1.6: A 322 CYS SG : rot 180:sc= 0.165 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 1:sc= 0.805 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.947 K(o=-0.95,f=0.37) USER MOD Single : A 311 MET CE :methyl -137:sc= -1.5 (180deg=-2.07) USER MOD Single : A 317 SER OG : rot -23:sc= 0.914 USER MOD Single : A 318 HIS : no HD1:sc= -3.8! K(o=-3.8!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 10.525 4.470 -0.700 1.00 0.00 N ATOM 136 CA LEU A 299 9.230 4.597 -1.361 1.00 0.00 C ATOM 137 C LEU A 299 9.220 3.870 -2.706 1.00 0.00 C ATOM 138 O LEU A 299 8.159 3.610 -3.272 1.00 0.00 O ATOM 139 CB LEU A 299 8.884 6.072 -1.567 1.00 0.00 C ATOM 140 CG LEU A 299 8.943 6.934 -0.305 1.00 0.00 C ATOM 141 CD1 LEU A 299 10.285 7.641 -0.202 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.805 7.944 -0.295 1.00 0.00 C ATOM 0 HA LEU A 299 8.480 4.136 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 299 9.568 6.490 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 299 7.881 6.139 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 299 8.832 6.282 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 299 10.307 8.249 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 299 11.084 6.901 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.427 8.281 -1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.863 8.548 0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.885 8.591 -1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 299 6.851 7.417 -0.319 1.00 0.00 H new ATOM 154 N ALA A 300 10.406 3.552 -3.214 1.00 0.00 N ATOM 155 CA ALA A 300 10.534 2.868 -4.497 1.00 0.00 C ATOM 156 C ALA A 300 9.823 1.518 -4.493 1.00 0.00 C ATOM 157 O ALA A 300 9.403 1.027 -5.541 1.00 0.00 O ATOM 158 CB ALA A 300 12.003 2.688 -4.851 1.00 0.00 C ATOM 0 H ALA A 300 11.294 3.757 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 300 10.055 3.490 -5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 300 12.086 2.177 -5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.484 3.664 -4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.493 2.094 -4.079 1.00 0.00 H new ATOM 164 N ASP A 301 9.697 0.915 -3.316 1.00 0.00 N ATOM 165 CA ASP A 301 9.043 -0.384 -3.193 1.00 0.00 C ATOM 166 C ASP A 301 7.576 -0.243 -2.787 1.00 0.00 C ATOM 167 O ASP A 301 6.826 -1.220 -2.805 1.00 0.00 O ATOM 168 CB ASP A 301 9.780 -1.251 -2.172 1.00 0.00 C ATOM 169 CG ASP A 301 11.083 -1.804 -2.715 1.00 0.00 C ATOM 170 OD1 ASP A 301 12.040 -1.017 -2.879 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.148 -3.024 -2.977 1.00 0.00 O ATOM 0 H ASP A 301 10.037 1.303 -2.436 1.00 0.00 H new ATOM 0 HA ASP A 301 9.077 -0.863 -4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.983 -0.661 -1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.136 -2.077 -1.869 1.00 0.00 H new ATOM 176 N TYR A 302 7.170 0.967 -2.411 1.00 0.00 N ATOM 177 CA TYR A 302 5.798 1.216 -1.991 1.00 0.00 C ATOM 178 C TYR A 302 4.795 0.793 -3.057 1.00 0.00 C ATOM 179 O TYR A 302 5.173 0.351 -4.143 1.00 0.00 O ATOM 180 CB TYR A 302 5.616 2.694 -1.663 1.00 0.00 C ATOM 181 CG TYR A 302 6.131 3.053 -0.294 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.251 2.420 0.219 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.502 4.013 0.485 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.735 2.728 1.466 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.979 4.330 1.741 1.00 0.00 C ATOM 186 CZ TYR A 302 7.098 3.685 2.228 1.00 0.00 C ATOM 187 OH TYR A 302 7.578 3.997 3.479 1.00 0.00 O ATOM 0 H TYR A 302 7.773 1.789 -2.389 1.00 0.00 H new ATOM 0 HA TYR A 302 5.609 0.616 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.134 3.294 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.558 2.949 -1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.753 1.670 -0.374 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.627 4.519 0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.610 2.224 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.480 5.078 2.339 1.00 0.00 H new ATOM 0 HH TYR A 302 7.015 4.691 3.882 1.00 0.00 H new ATOM 197 N TRP A 303 3.513 0.936 -2.738 1.00 0.00 N ATOM 198 CA TRP A 303 2.446 0.574 -3.664 1.00 0.00 C ATOM 199 C TRP A 303 1.277 1.548 -3.546 1.00 0.00 C ATOM 200 O TRP A 303 1.108 2.210 -2.519 1.00 0.00 O ATOM 201 CB TRP A 303 1.969 -0.854 -3.394 1.00 0.00 C ATOM 202 CG TRP A 303 1.597 -1.096 -1.964 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.449 -1.339 -0.924 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.274 -1.122 -1.414 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.736 -1.512 0.238 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.400 -1.384 -0.037 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.003 -0.947 -1.953 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.704 -1.476 0.806 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.098 -1.040 -1.115 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.942 -1.301 0.252 1.00 0.00 C ATOM 0 H TRP A 303 3.187 1.301 -1.843 1.00 0.00 H new ATOM 0 HA TRP A 303 2.841 0.628 -4.678 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.108 -1.067 -4.027 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.756 -1.552 -3.680 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.525 -1.388 -1.003 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.136 -1.704 1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.132 -0.743 -3.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.587 -1.678 1.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.090 -0.909 -1.521 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.817 -1.365 0.882 1.00 0.00 H new ATOM 221 N LYS A 304 0.475 1.632 -4.604 1.00 0.00 N ATOM 222 CA LYS A 304 -0.676 2.526 -4.622 1.00 0.00 C ATOM 223 C LYS A 304 -1.963 1.773 -4.297 1.00 0.00 C ATOM 224 O LYS A 304 -2.280 0.766 -4.930 1.00 0.00 O ATOM 225 CB LYS A 304 -0.802 3.202 -5.990 1.00 0.00 C ATOM 226 CG LYS A 304 -1.498 4.552 -5.939 1.00 0.00 C ATOM 227 CD LYS A 304 -1.537 5.213 -7.308 1.00 0.00 C ATOM 228 CE LYS A 304 -0.509 6.327 -7.421 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.056 7.638 -6.974 1.00 0.00 N ATOM 0 H LYS A 304 0.602 1.091 -5.459 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.520 3.287 -3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.193 3.331 -6.415 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.353 2.544 -6.662 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.514 4.424 -5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -0.980 5.203 -5.235 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.350 4.465 -8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.533 5.617 -7.490 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.366 6.076 -6.821 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.174 6.408 -8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.323 8.370 -7.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.875 7.891 -7.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.352 7.570 -5.979 1.00 0.00 H new ATOM 243 N CYS A 305 -2.704 2.270 -3.309 1.00 0.00 N ATOM 244 CA CYS A 305 -3.959 1.640 -2.908 1.00 0.00 C ATOM 245 C CYS A 305 -4.945 1.616 -4.073 1.00 0.00 C ATOM 246 O CYS A 305 -5.207 2.641 -4.701 1.00 0.00 O ATOM 247 CB CYS A 305 -4.573 2.375 -1.716 1.00 0.00 C ATOM 248 SG CYS A 305 -5.903 1.462 -0.900 1.00 0.00 S ATOM 0 H CYS A 305 -2.458 3.103 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.743 0.613 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.789 2.585 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -4.960 3.336 -2.054 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.483 2.229 -0.025 1.00 0.00 H new ATOM 254 N THR A 306 -5.479 0.433 -4.359 1.00 0.00 N ATOM 255 CA THR A 306 -6.424 0.259 -5.458 1.00 0.00 C ATOM 256 C THR A 306 -7.791 0.880 -5.162 1.00 0.00 C ATOM 257 O THR A 306 -8.695 0.811 -5.994 1.00 0.00 O ATOM 258 CB THR A 306 -6.594 -1.228 -5.772 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.648 -1.430 -6.695 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.888 -2.068 -4.547 1.00 0.00 C ATOM 0 H THR A 306 -5.273 -0.423 -3.843 1.00 0.00 H new ATOM 0 HA THR A 306 -6.008 0.780 -6.321 1.00 0.00 H new ATOM 0 HB THR A 306 -5.639 -1.545 -6.190 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.036 -0.565 -6.942 1.00 0.00 H new ATOM 0 HG21 THR A 306 -6.997 -3.112 -4.840 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.067 -1.974 -3.836 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.812 -1.723 -4.082 1.00 0.00 H new ATOM 268 N SER A 307 -7.952 1.482 -3.985 1.00 0.00 N ATOM 269 CA SER A 307 -9.224 2.095 -3.626 1.00 0.00 C ATOM 270 C SER A 307 -9.076 3.599 -3.452 1.00 0.00 C ATOM 271 O SER A 307 -9.744 4.385 -4.125 1.00 0.00 O ATOM 272 CB SER A 307 -9.769 1.473 -2.340 1.00 0.00 C ATOM 273 OG SER A 307 -10.276 0.172 -2.577 1.00 0.00 O ATOM 0 H SER A 307 -7.226 1.557 -3.273 1.00 0.00 H new ATOM 0 HA SER A 307 -9.927 1.910 -4.438 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.978 1.428 -1.591 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.558 2.105 -1.933 1.00 0.00 H new ATOM 0 HG SER A 307 -10.617 -0.204 -1.739 1.00 0.00 H new ATOM 279 N CYS A 308 -8.207 3.989 -2.534 1.00 0.00 N ATOM 280 CA CYS A 308 -7.974 5.398 -2.248 1.00 0.00 C ATOM 281 C CYS A 308 -6.756 5.944 -2.999 1.00 0.00 C ATOM 282 O CYS A 308 -6.579 7.159 -3.101 1.00 0.00 O ATOM 283 CB CYS A 308 -7.816 5.592 -0.738 1.00 0.00 C ATOM 284 SG CYS A 308 -6.168 5.218 -0.095 1.00 0.00 S ATOM 0 H CYS A 308 -7.648 3.348 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.837 5.964 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.062 6.625 -0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.542 4.960 -0.227 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.148 5.418 1.189 1.00 0.00 H new ATOM 290 N ASN A 309 -5.921 5.050 -3.525 1.00 0.00 N ATOM 291 CA ASN A 309 -4.731 5.461 -4.266 1.00 0.00 C ATOM 292 C ASN A 309 -3.743 6.211 -3.370 1.00 0.00 C ATOM 293 O ASN A 309 -3.444 7.382 -3.601 1.00 0.00 O ATOM 294 CB ASN A 309 -5.128 6.335 -5.457 1.00 0.00 C ATOM 295 CG ASN A 309 -5.201 5.548 -6.752 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.562 4.372 -6.757 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.854 6.197 -7.859 1.00 0.00 N ATOM 0 H ASN A 309 -6.046 4.040 -3.452 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.236 4.560 -4.629 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.096 6.796 -5.260 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.406 7.144 -5.567 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.881 5.719 -8.760 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.561 7.173 -7.808 1.00 0.00 H new ATOM 304 N GLU A 310 -3.227 5.523 -2.355 1.00 0.00 N ATOM 305 CA GLU A 310 -2.260 6.119 -1.436 1.00 0.00 C ATOM 306 C GLU A 310 -0.930 5.379 -1.507 1.00 0.00 C ATOM 307 O GLU A 310 -0.850 4.284 -2.061 1.00 0.00 O ATOM 308 CB GLU A 310 -2.791 6.095 -0.004 1.00 0.00 C ATOM 309 CG GLU A 310 -2.062 7.044 0.933 1.00 0.00 C ATOM 310 CD GLU A 310 -3.003 7.781 1.865 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.020 7.183 2.276 1.00 0.00 O ATOM 312 OE2 GLU A 310 -2.725 8.956 2.183 1.00 0.00 O ATOM 0 H GLU A 310 -3.462 4.552 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.104 7.156 -1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.850 6.351 -0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.712 5.080 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.339 6.481 1.523 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.499 7.768 0.344 1.00 0.00 H new ATOM 319 N MET A 311 0.111 5.983 -0.947 1.00 0.00 N ATOM 320 CA MET A 311 1.440 5.380 -0.955 1.00 0.00 C ATOM 321 C MET A 311 1.727 4.649 0.353 1.00 0.00 C ATOM 322 O MET A 311 2.046 5.272 1.365 1.00 0.00 O ATOM 323 CB MET A 311 2.506 6.452 -1.192 1.00 0.00 C ATOM 324 CG MET A 311 2.510 7.003 -2.610 1.00 0.00 C ATOM 325 SD MET A 311 4.151 6.998 -3.357 1.00 0.00 S ATOM 326 CE MET A 311 4.478 5.240 -3.446 1.00 0.00 C ATOM 0 H MET A 311 0.062 6.889 -0.482 1.00 0.00 H new ATOM 0 HA MET A 311 1.470 4.653 -1.766 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.346 7.273 -0.493 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.487 6.032 -0.971 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.833 6.411 -3.227 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.123 8.022 -2.600 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.505 5.045 -3.136 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.793 4.709 -2.786 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.336 4.895 -4.470 1.00 0.00 H new ATOM 336 N ASN A 312 1.616 3.323 0.323 1.00 0.00 N ATOM 337 CA ASN A 312 1.870 2.513 1.508 1.00 0.00 C ATOM 338 C ASN A 312 3.106 1.635 1.321 1.00 0.00 C ATOM 339 O ASN A 312 3.340 1.104 0.236 1.00 0.00 O ATOM 340 CB ASN A 312 0.660 1.636 1.823 1.00 0.00 C ATOM 341 CG ASN A 312 -0.306 2.311 2.773 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.185 2.186 3.992 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.269 3.032 2.219 1.00 0.00 N ATOM 0 H ASN A 312 1.353 2.790 -0.506 1.00 0.00 H new ATOM 0 HA ASN A 312 2.050 3.192 2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.142 1.389 0.896 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.999 0.696 2.259 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.950 3.512 2.808 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.330 3.107 1.204 1.00 0.00 H new ATOM 350 N PRO A 313 3.914 1.467 2.384 1.00 0.00 N ATOM 351 CA PRO A 313 5.126 0.645 2.331 1.00 0.00 C ATOM 352 C PRO A 313 4.815 -0.826 2.069 1.00 0.00 C ATOM 353 O PRO A 313 3.673 -1.263 2.213 1.00 0.00 O ATOM 354 CB PRO A 313 5.746 0.820 3.722 1.00 0.00 C ATOM 355 CG PRO A 313 4.618 1.250 4.594 1.00 0.00 C ATOM 356 CD PRO A 313 3.708 2.061 3.717 1.00 0.00 C ATOM 0 HA PRO A 313 5.786 0.949 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.187 -0.111 4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.541 1.565 3.709 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.095 0.389 5.010 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.978 1.841 5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.668 1.986 4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.970 3.119 3.732 1.00 0.00 H new ATOM 364 N PRO A 314 5.832 -1.613 1.679 1.00 0.00 N ATOM 365 CA PRO A 314 5.665 -3.042 1.396 1.00 0.00 C ATOM 366 C PRO A 314 5.116 -3.808 2.596 1.00 0.00 C ATOM 367 O PRO A 314 4.383 -4.784 2.440 1.00 0.00 O ATOM 368 CB PRO A 314 7.083 -3.520 1.058 1.00 0.00 C ATOM 369 CG PRO A 314 7.992 -2.460 1.582 1.00 0.00 C ATOM 370 CD PRO A 314 7.223 -1.175 1.485 1.00 0.00 C ATOM 0 HA PRO A 314 4.948 -3.212 0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.294 -4.484 1.522 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.208 -3.649 -0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.280 -2.666 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.911 -2.410 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.532 -0.460 2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.364 -0.691 0.518 1.00 0.00 H new ATOM 378 N LEU A 315 5.474 -3.357 3.793 1.00 0.00 N ATOM 379 CA LEU A 315 5.019 -3.996 5.021 1.00 0.00 C ATOM 380 C LEU A 315 4.559 -2.949 6.038 1.00 0.00 C ATOM 381 O LEU A 315 5.330 -2.065 6.411 1.00 0.00 O ATOM 382 CB LEU A 315 6.141 -4.844 5.624 1.00 0.00 C ATOM 383 CG LEU A 315 5.678 -5.950 6.576 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.645 -7.292 5.862 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.582 -6.016 7.798 1.00 0.00 C ATOM 0 H LEU A 315 6.080 -2.549 3.939 1.00 0.00 H new ATOM 0 HA LEU A 315 4.175 -4.640 4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.708 -5.299 4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.824 -4.186 6.161 1.00 0.00 H new ATOM 0 HG LEU A 315 4.667 -5.715 6.909 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.314 -8.065 6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 315 4.955 -7.239 5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.643 -7.535 5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.237 -6.808 8.463 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.604 -6.226 7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 315 6.553 -5.062 8.324 1.00 0.00 H new ATOM 397 N PRO A 316 3.295 -3.023 6.504 1.00 0.00 N ATOM 398 CA PRO A 316 2.328 -4.053 6.097 1.00 0.00 C ATOM 399 C PRO A 316 1.871 -3.881 4.652 1.00 0.00 C ATOM 400 O PRO A 316 2.018 -2.808 4.067 1.00 0.00 O ATOM 401 CB PRO A 316 1.143 -3.850 7.055 1.00 0.00 C ATOM 402 CG PRO A 316 1.640 -2.929 8.120 1.00 0.00 C ATOM 403 CD PRO A 316 2.709 -2.096 7.478 1.00 0.00 C ATOM 0 HA PRO A 316 2.764 -5.051 6.147 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.287 -3.421 6.534 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.815 -4.799 7.479 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.834 -2.303 8.502 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.037 -3.489 8.967 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.297 -1.209 6.997 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.446 -1.752 8.204 1.00 0.00 H new ATOM 411 N SER A 317 1.318 -4.947 4.081 1.00 0.00 N ATOM 412 CA SER A 317 0.840 -4.917 2.703 1.00 0.00 C ATOM 413 C SER A 317 -0.622 -4.478 2.635 1.00 0.00 C ATOM 414 O SER A 317 -1.427 -5.074 1.917 1.00 0.00 O ATOM 415 CB SER A 317 1.003 -6.293 2.057 1.00 0.00 C ATOM 416 OG SER A 317 2.346 -6.739 2.135 1.00 0.00 O ATOM 0 H SER A 317 1.190 -5.843 4.552 1.00 0.00 H new ATOM 0 HA SER A 317 1.440 -4.190 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.349 -7.010 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.692 -6.247 1.013 1.00 0.00 H new ATOM 0 HG SER A 317 2.942 -5.967 2.237 1.00 0.00 H new ATOM 422 N HIS A 318 -0.959 -3.430 3.381 1.00 0.00 N ATOM 423 CA HIS A 318 -2.322 -2.910 3.401 1.00 0.00 C ATOM 424 C HIS A 318 -2.319 -1.406 3.655 1.00 0.00 C ATOM 425 O HIS A 318 -1.457 -0.888 4.363 1.00 0.00 O ATOM 426 CB HIS A 318 -3.152 -3.622 4.471 1.00 0.00 C ATOM 427 CG HIS A 318 -2.670 -3.379 5.868 1.00 0.00 C ATOM 428 ND1 HIS A 318 -2.073 -4.354 6.640 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.703 -2.262 6.634 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.760 -3.848 7.820 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.131 -2.581 7.842 1.00 0.00 N ATOM 0 H HIS A 318 -0.306 -2.924 3.980 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.772 -3.098 2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.189 -3.294 4.392 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.140 -4.694 4.273 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.104 -1.301 6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.282 -4.380 8.629 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.012 -1.942 8.628 1.00 0.00 H new ATOM 440 N CYS A 319 -3.287 -0.708 3.068 1.00 0.00 N ATOM 441 CA CYS A 319 -3.388 0.738 3.230 1.00 0.00 C ATOM 442 C CYS A 319 -3.665 1.108 4.683 1.00 0.00 C ATOM 443 O CYS A 319 -4.707 0.760 5.234 1.00 0.00 O ATOM 444 CB CYS A 319 -4.485 1.303 2.330 1.00 0.00 C ATOM 445 SG CYS A 319 -4.409 3.097 2.122 1.00 0.00 S ATOM 0 H CYS A 319 -4.010 -1.119 2.478 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.432 1.174 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.417 0.830 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.456 1.036 2.746 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.232 3.460 1.183 1.00 0.00 H new ATOM 450 N ASN A 320 -2.729 1.823 5.294 1.00 0.00 N ATOM 451 CA ASN A 320 -2.875 2.246 6.683 1.00 0.00 C ATOM 452 C ASN A 320 -3.870 3.401 6.813 1.00 0.00 C ATOM 453 O ASN A 320 -4.185 3.833 7.921 1.00 0.00 O ATOM 454 CB ASN A 320 -1.520 2.661 7.256 1.00 0.00 C ATOM 455 CG ASN A 320 -0.642 1.470 7.588 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.576 1.034 8.738 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.038 0.938 6.580 1.00 0.00 N ATOM 0 H ASN A 320 -1.861 2.123 4.851 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.262 1.399 7.249 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.005 3.299 6.538 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.676 3.256 8.156 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.646 0.135 6.742 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.047 1.332 5.643 1.00 0.00 H new ATOM 464 N ARG A 321 -4.359 3.899 5.679 1.00 0.00 N ATOM 465 CA ARG A 321 -5.310 5.004 5.680 1.00 0.00 C ATOM 466 C ARG A 321 -6.747 4.497 5.591 1.00 0.00 C ATOM 467 O ARG A 321 -7.547 4.708 6.502 1.00 0.00 O ATOM 468 CB ARG A 321 -5.021 5.951 4.515 1.00 0.00 C ATOM 469 CG ARG A 321 -5.361 7.402 4.813 1.00 0.00 C ATOM 470 CD ARG A 321 -4.137 8.180 5.269 1.00 0.00 C ATOM 471 NE ARG A 321 -4.462 9.560 5.620 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.554 10.522 5.758 1.00 0.00 C ATOM 473 NH1 ARG A 321 -2.266 10.261 5.577 1.00 0.00 N ATOM 474 NH2 ARG A 321 -3.936 11.752 6.078 1.00 0.00 N ATOM 0 H ARG A 321 -4.112 3.555 4.751 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.195 5.543 6.620 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -3.965 5.880 4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.588 5.625 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.779 7.869 3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -6.129 7.445 5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -3.692 7.682 6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -3.389 8.175 4.476 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.442 9.800 5.768 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -1.967 9.318 5.330 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -1.575 11.004 5.684 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.925 11.959 6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -3.241 12.491 6.184 1.00 0.00 H new ATOM 488 N CYS A 322 -7.074 3.837 4.484 1.00 0.00 N ATOM 489 CA CYS A 322 -8.421 3.313 4.277 1.00 0.00 C ATOM 490 C CYS A 322 -8.516 1.826 4.629 1.00 0.00 C ATOM 491 O CYS A 322 -9.588 1.231 4.533 1.00 0.00 O ATOM 492 CB CYS A 322 -8.862 3.546 2.825 1.00 0.00 C ATOM 493 SG CYS A 322 -8.258 2.317 1.640 1.00 0.00 S ATOM 0 H CYS A 322 -6.427 3.652 3.718 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.091 3.851 4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.951 3.560 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.520 4.532 2.510 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.692 2.611 0.450 1.00 0.00 H new ATOM 498 N TRP A 323 -7.396 1.228 5.030 1.00 0.00 N ATOM 499 CA TRP A 323 -7.379 -0.188 5.385 1.00 0.00 C ATOM 500 C TRP A 323 -7.734 -1.048 4.175 1.00 0.00 C ATOM 501 O TRP A 323 -8.826 -1.611 4.097 1.00 0.00 O ATOM 502 CB TRP A 323 -8.354 -0.460 6.535 1.00 0.00 C ATOM 503 CG TRP A 323 -7.734 -1.210 7.673 1.00 0.00 C ATOM 504 CD1 TRP A 323 -7.153 -0.676 8.788 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.630 -2.632 7.809 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.694 -1.678 9.607 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.975 -2.888 9.029 1.00 0.00 C ATOM 508 CE3 TRP A 323 -8.027 -3.714 7.017 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.710 -4.180 9.474 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.763 -4.996 7.461 1.00 0.00 C ATOM 511 CH2 TRP A 323 -7.110 -5.220 8.680 1.00 0.00 C ATOM 0 H TRP A 323 -6.495 1.698 5.117 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.372 -0.450 5.711 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.744 0.489 6.904 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.204 -1.027 6.155 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -7.067 0.380 8.995 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -6.221 -1.543 10.500 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.531 -3.551 6.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -6.206 -4.355 10.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -8.065 -5.839 6.858 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.919 -6.234 8.999 1.00 0.00 H new ATOM 522 N ALA A 324 -6.806 -1.141 3.228 1.00 0.00 N ATOM 523 CA ALA A 324 -7.026 -1.929 2.021 1.00 0.00 C ATOM 524 C ALA A 324 -5.827 -2.821 1.714 1.00 0.00 C ATOM 525 O ALA A 324 -4.700 -2.343 1.597 1.00 0.00 O ATOM 526 CB ALA A 324 -7.321 -1.013 0.842 1.00 0.00 C ATOM 0 H ALA A 324 -5.896 -0.681 3.273 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.887 -2.575 2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.483 -1.613 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.215 -0.426 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.476 -0.343 0.681 1.00 0.00 H new ATOM 532 N LEU A 325 -6.081 -4.119 1.582 1.00 0.00 N ATOM 533 CA LEU A 325 -5.024 -5.076 1.286 1.00 0.00 C ATOM 534 C LEU A 325 -4.593 -4.975 -0.174 1.00 0.00 C ATOM 535 O LEU A 325 -5.398 -4.660 -1.049 1.00 0.00 O ATOM 536 CB LEU A 325 -5.491 -6.495 1.602 1.00 0.00 C ATOM 537 CG LEU A 325 -4.784 -7.143 2.791 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.276 -7.121 2.595 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.166 -6.440 4.085 1.00 0.00 C ATOM 0 H LEU A 325 -7.009 -4.531 1.675 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.164 -4.840 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.563 -6.476 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.340 -7.119 0.721 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.104 -8.183 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.791 -7.587 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.019 -7.671 1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.936 -6.089 2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.653 -6.914 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.875 -5.391 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -6.244 -6.510 4.233 1.00 0.00 H new