USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 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 29:sc=-0.00028 USER MOD Set 1.2: A 308 CYS SG : rot -70:sc= 0.117! USER MOD Set 1.3: A 312 ASN : amide:sc= -1.11 K(o=-2,f=-3.1) USER MOD Set 1.4: A 319 CYS SG : rot 168:sc= 1.46 USER MOD Set 1.5: A 322 CYS SG : rot -108:sc= -2.49! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ -161:sc=-0.00327 (180deg=-0.223) 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=-0.00902 X(o=-0.009,f=0) USER MOD Single : A 311 MET CE :methyl 150:sc= -2.03! (180deg=-2.7!) USER MOD Single : A 317 SER OG : rot 28:sc= 1.28 USER MOD Single : A 318 HIS : no HD1:sc= -3.65 X(o=-3.6,f=-3.7!) USER MOD Single : A 320 ASN : amide:sc= -0.033 X(o=-0.033,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.276 3.775 -0.354 1.00 0.00 N ATOM 136 CA LEU A 299 10.120 4.539 -0.812 1.00 0.00 C ATOM 137 C LEU A 299 9.727 4.141 -2.231 1.00 0.00 C ATOM 138 O LEU A 299 8.550 4.161 -2.590 1.00 0.00 O ATOM 139 CB LEU A 299 10.422 6.038 -0.758 1.00 0.00 C ATOM 140 CG LEU A 299 9.227 6.950 -1.044 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.196 6.842 0.067 1.00 0.00 C ATOM 142 CD2 LEU A 299 9.687 8.390 -1.210 1.00 0.00 C ATOM 0 HA LEU A 299 9.284 4.316 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.815 6.279 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 299 11.210 6.261 -1.478 1.00 0.00 H new ATOM 0 HG LEU A 299 8.761 6.628 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 299 7.353 7.497 -0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 299 7.846 5.812 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 299 8.648 7.139 1.013 1.00 0.00 H new ATOM 0 HD21 LEU A 299 8.825 9.026 -1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 299 10.177 8.723 -0.295 1.00 0.00 H new ATOM 0 HD23 LEU A 299 10.389 8.454 -2.041 1.00 0.00 H new ATOM 154 N ALA A 300 10.722 3.782 -3.033 1.00 0.00 N ATOM 155 CA ALA A 300 10.488 3.385 -4.416 1.00 0.00 C ATOM 156 C ALA A 300 9.652 2.110 -4.501 1.00 0.00 C ATOM 157 O ALA A 300 8.944 1.887 -5.483 1.00 0.00 O ATOM 158 CB ALA A 300 11.813 3.195 -5.139 1.00 0.00 C ATOM 0 H ALA A 300 11.701 3.758 -2.748 1.00 0.00 H new ATOM 0 HA ALA A 300 9.926 4.183 -4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.625 2.899 -6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.372 4.131 -5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.393 2.419 -4.639 1.00 0.00 H new ATOM 164 N ASP A 301 9.742 1.276 -3.472 1.00 0.00 N ATOM 165 CA ASP A 301 8.998 0.021 -3.440 1.00 0.00 C ATOM 166 C ASP A 301 7.532 0.246 -3.066 1.00 0.00 C ATOM 167 O ASP A 301 6.715 -0.670 -3.165 1.00 0.00 O ATOM 168 CB ASP A 301 9.641 -0.950 -2.448 1.00 0.00 C ATOM 169 CG ASP A 301 9.283 -2.394 -2.737 1.00 0.00 C ATOM 170 OD1 ASP A 301 8.878 -2.688 -3.882 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.408 -3.231 -1.819 1.00 0.00 O ATOM 0 H ASP A 301 10.321 1.445 -2.650 1.00 0.00 H new ATOM 0 HA ASP A 301 9.031 -0.407 -4.442 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.724 -0.834 -2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.323 -0.695 -1.437 1.00 0.00 H new ATOM 176 N TYR A 302 7.203 1.460 -2.628 1.00 0.00 N ATOM 177 CA TYR A 302 5.838 1.784 -2.236 1.00 0.00 C ATOM 178 C TYR A 302 4.840 1.447 -3.341 1.00 0.00 C ATOM 179 O TYR A 302 5.199 1.387 -4.516 1.00 0.00 O ATOM 180 CB TYR A 302 5.736 3.262 -1.875 1.00 0.00 C ATOM 181 CG TYR A 302 6.199 3.544 -0.470 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.313 2.900 0.040 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.520 4.436 0.350 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.745 3.132 1.322 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.947 4.675 1.641 1.00 0.00 C ATOM 186 CZ TYR A 302 7.061 4.020 2.124 1.00 0.00 C ATOM 187 OH TYR A 302 7.491 4.255 3.411 1.00 0.00 O ATOM 0 H TYR A 302 7.863 2.232 -2.537 1.00 0.00 H new ATOM 0 HA TYR A 302 5.589 1.178 -1.365 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.333 3.846 -2.575 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.702 3.590 -1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.853 2.202 -0.583 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.647 4.949 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.618 2.621 1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.412 5.371 2.270 1.00 0.00 H new ATOM 0 HH TYR A 302 6.899 4.908 3.840 1.00 0.00 H new ATOM 197 N TRP A 303 3.586 1.233 -2.954 1.00 0.00 N ATOM 198 CA TRP A 303 2.536 0.908 -3.913 1.00 0.00 C ATOM 199 C TRP A 303 1.360 1.870 -3.769 1.00 0.00 C ATOM 200 O TRP A 303 1.226 2.552 -2.754 1.00 0.00 O ATOM 201 CB TRP A 303 2.063 -0.534 -3.719 1.00 0.00 C ATOM 202 CG TRP A 303 1.659 -0.844 -2.311 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.489 -1.082 -1.252 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.323 -0.951 -1.807 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.749 -1.329 -0.120 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.417 -1.254 -0.435 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.944 -0.818 -2.382 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.707 -1.426 0.368 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.059 -0.990 -1.584 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.934 -1.290 -0.222 1.00 0.00 C ATOM 0 H TRP A 303 3.273 1.279 -1.984 1.00 0.00 H new ATOM 0 HA TRP A 303 2.947 1.010 -4.917 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.218 -0.723 -4.381 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.861 -1.213 -4.018 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.568 -1.077 -1.298 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.129 -1.535 0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.050 -0.585 -3.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.614 -1.658 1.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.043 -0.891 -2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.825 -1.417 0.375 1.00 0.00 H new ATOM 221 N LYS A 304 0.514 1.922 -4.793 1.00 0.00 N ATOM 222 CA LYS A 304 -0.646 2.807 -4.780 1.00 0.00 C ATOM 223 C LYS A 304 -1.924 2.038 -4.458 1.00 0.00 C ATOM 224 O LYS A 304 -2.249 1.051 -5.118 1.00 0.00 O ATOM 225 CB LYS A 304 -0.789 3.511 -6.130 1.00 0.00 C ATOM 226 CG LYS A 304 -1.611 4.789 -6.064 1.00 0.00 C ATOM 227 CD LYS A 304 -0.895 5.874 -5.275 1.00 0.00 C ATOM 228 CE LYS A 304 -0.361 6.969 -6.185 1.00 0.00 C ATOM 229 NZ LYS A 304 0.512 6.420 -7.259 1.00 0.00 N ATOM 0 H LYS A 304 0.609 1.363 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.490 3.552 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.203 3.746 -6.515 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.253 2.827 -6.840 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.812 5.146 -7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.576 4.579 -5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.581 6.308 -4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.071 5.433 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.196 7.507 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.202 7.691 -5.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.103 7.182 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 1.122 5.676 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.079 6.018 -8.015 1.00 0.00 H new ATOM 243 N CYS A 305 -2.649 2.500 -3.443 1.00 0.00 N ATOM 244 CA CYS A 305 -3.896 1.858 -3.039 1.00 0.00 C ATOM 245 C CYS A 305 -4.896 1.854 -4.192 1.00 0.00 C ATOM 246 O CYS A 305 -5.185 2.895 -4.781 1.00 0.00 O ATOM 247 CB CYS A 305 -4.494 2.568 -1.825 1.00 0.00 C ATOM 248 SG CYS A 305 -5.651 1.553 -0.879 1.00 0.00 S ATOM 0 H CYS A 305 -2.395 3.316 -2.886 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.676 0.826 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.685 2.887 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.007 3.470 -2.160 1.00 0.00 H new ATOM 0 HG CYS A 305 -5.328 0.300 -1.000 1.00 0.00 H new ATOM 254 N THR A 306 -5.408 0.669 -4.513 1.00 0.00 N ATOM 255 CA THR A 306 -6.360 0.512 -5.609 1.00 0.00 C ATOM 256 C THR A 306 -7.744 1.071 -5.276 1.00 0.00 C ATOM 257 O THR A 306 -8.651 1.006 -6.105 1.00 0.00 O ATOM 258 CB THR A 306 -6.480 -0.965 -5.987 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.092 -1.700 -4.942 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.149 -1.616 -6.289 1.00 0.00 C ATOM 0 H THR A 306 -5.179 -0.199 -4.028 1.00 0.00 H new ATOM 0 HA THR A 306 -5.973 1.087 -6.450 1.00 0.00 H new ATOM 0 HB THR A 306 -7.087 -0.984 -6.892 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.162 -2.642 -5.202 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.307 -2.663 -6.550 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.674 -1.102 -7.124 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.506 -1.554 -5.411 1.00 0.00 H new ATOM 268 N SER A 307 -7.916 1.619 -4.075 1.00 0.00 N ATOM 269 CA SER A 307 -9.205 2.172 -3.685 1.00 0.00 C ATOM 270 C SER A 307 -9.097 3.660 -3.392 1.00 0.00 C ATOM 271 O SER A 307 -9.800 4.477 -3.986 1.00 0.00 O ATOM 272 CB SER A 307 -9.747 1.436 -2.457 1.00 0.00 C ATOM 273 OG SER A 307 -10.852 2.124 -1.896 1.00 0.00 O ATOM 0 H SER A 307 -7.187 1.690 -3.365 1.00 0.00 H new ATOM 0 HA SER A 307 -9.895 2.037 -4.518 1.00 0.00 H new ATOM 0 HB2 SER A 307 -10.048 0.427 -2.738 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.959 1.338 -1.711 1.00 0.00 H new ATOM 0 HG SER A 307 -11.181 1.633 -1.114 1.00 0.00 H new ATOM 279 N CYS A 308 -8.222 3.999 -2.460 1.00 0.00 N ATOM 280 CA CYS A 308 -8.024 5.386 -2.064 1.00 0.00 C ATOM 281 C CYS A 308 -6.837 6.033 -2.787 1.00 0.00 C ATOM 282 O CYS A 308 -6.667 7.251 -2.736 1.00 0.00 O ATOM 283 CB CYS A 308 -7.839 5.456 -0.549 1.00 0.00 C ATOM 284 SG CYS A 308 -6.211 4.933 0.034 1.00 0.00 S ATOM 0 H CYS A 308 -7.635 3.331 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.910 5.952 -2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.016 6.480 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.598 4.834 -0.074 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.083 3.650 -0.129 1.00 0.00 H new ATOM 290 N ASN A 309 -6.021 5.223 -3.457 1.00 0.00 N ATOM 291 CA ASN A 309 -4.863 5.742 -4.181 1.00 0.00 C ATOM 292 C ASN A 309 -3.898 6.466 -3.238 1.00 0.00 C ATOM 293 O ASN A 309 -3.720 7.681 -3.323 1.00 0.00 O ATOM 294 CB ASN A 309 -5.320 6.685 -5.299 1.00 0.00 C ATOM 295 CG ASN A 309 -4.870 6.216 -6.669 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.209 6.950 -7.403 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.228 4.987 -7.021 1.00 0.00 N ATOM 0 H ASN A 309 -6.139 4.211 -3.514 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.332 4.898 -4.621 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.407 6.763 -5.283 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.926 7.684 -5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.955 4.617 -7.931 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.776 4.413 -6.381 1.00 0.00 H new ATOM 304 N GLU A 310 -3.274 5.706 -2.342 1.00 0.00 N ATOM 305 CA GLU A 310 -2.324 6.264 -1.386 1.00 0.00 C ATOM 306 C GLU A 310 -0.966 5.585 -1.517 1.00 0.00 C ATOM 307 O GLU A 310 -0.860 4.487 -2.062 1.00 0.00 O ATOM 308 CB GLU A 310 -2.847 6.090 0.039 1.00 0.00 C ATOM 309 CG GLU A 310 -2.372 7.159 1.009 1.00 0.00 C ATOM 310 CD GLU A 310 -3.370 8.290 1.163 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.561 9.050 0.191 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.961 8.416 2.255 1.00 0.00 O ATOM 0 H GLU A 310 -3.410 4.699 -2.259 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.208 7.326 -1.602 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.937 6.092 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.538 5.113 0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.189 6.705 1.983 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.421 7.563 0.662 1.00 0.00 H new ATOM 319 N MET A 311 0.068 6.241 -1.006 1.00 0.00 N ATOM 320 CA MET A 311 1.419 5.696 -1.057 1.00 0.00 C ATOM 321 C MET A 311 1.695 4.843 0.175 1.00 0.00 C ATOM 322 O MET A 311 1.954 5.365 1.259 1.00 0.00 O ATOM 323 CB MET A 311 2.447 6.825 -1.154 1.00 0.00 C ATOM 324 CG MET A 311 2.425 7.556 -2.487 1.00 0.00 C ATOM 325 SD MET A 311 2.665 6.452 -3.892 1.00 0.00 S ATOM 326 CE MET A 311 4.285 5.781 -3.527 1.00 0.00 C ATOM 0 H MET A 311 -0.003 7.151 -0.551 1.00 0.00 H new ATOM 0 HA MET A 311 1.503 5.068 -1.944 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.264 7.541 -0.353 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.443 6.413 -0.992 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.472 8.074 -2.596 1.00 0.00 H new ATOM 0 HG3 MET A 311 3.205 8.318 -2.492 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.360 4.771 -3.931 1.00 0.00 H new ATOM 0 HE2 MET A 311 5.050 6.411 -3.980 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.432 5.752 -2.447 1.00 0.00 H new ATOM 336 N ASN A 312 1.628 3.527 0.004 1.00 0.00 N ATOM 337 CA ASN A 312 1.859 2.602 1.107 1.00 0.00 C ATOM 338 C ASN A 312 3.141 1.799 0.899 1.00 0.00 C ATOM 339 O ASN A 312 3.410 1.320 -0.203 1.00 0.00 O ATOM 340 CB ASN A 312 0.673 1.648 1.248 1.00 0.00 C ATOM 341 CG ASN A 312 -0.621 2.375 1.554 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.766 2.990 2.612 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.571 2.309 0.628 1.00 0.00 N ATOM 0 H ASN A 312 1.416 3.078 -0.887 1.00 0.00 H new ATOM 0 HA ASN A 312 1.967 3.189 2.019 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.557 1.078 0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.880 0.931 2.042 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.464 2.779 0.779 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.408 1.788 -0.234 1.00 0.00 H new ATOM 350 N PRO A 313 3.951 1.633 1.961 1.00 0.00 N ATOM 351 CA PRO A 313 5.204 0.875 1.886 1.00 0.00 C ATOM 352 C PRO A 313 4.964 -0.609 1.626 1.00 0.00 C ATOM 353 O PRO A 313 3.860 -1.113 1.834 1.00 0.00 O ATOM 354 CB PRO A 313 5.833 1.077 3.267 1.00 0.00 C ATOM 355 CG PRO A 313 4.692 1.408 4.164 1.00 0.00 C ATOM 356 CD PRO A 313 3.709 2.164 3.315 1.00 0.00 C ATOM 0 HA PRO A 313 5.835 1.215 1.064 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.350 0.177 3.601 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.569 1.880 3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.241 0.504 4.573 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.022 2.010 5.010 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.682 1.991 3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.881 3.239 3.362 1.00 0.00 H new ATOM 364 N PRO A 314 6.001 -1.331 1.172 1.00 0.00 N ATOM 365 CA PRO A 314 5.898 -2.766 0.890 1.00 0.00 C ATOM 366 C PRO A 314 5.484 -3.562 2.124 1.00 0.00 C ATOM 367 O PRO A 314 4.797 -4.578 2.019 1.00 0.00 O ATOM 368 CB PRO A 314 7.315 -3.157 0.449 1.00 0.00 C ATOM 369 CG PRO A 314 8.196 -2.053 0.930 1.00 0.00 C ATOM 370 CD PRO A 314 7.352 -0.813 0.904 1.00 0.00 C ATOM 0 HA PRO A 314 5.138 -2.979 0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.611 -4.113 0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.374 -3.264 -0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.562 -2.256 1.937 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.071 -1.944 0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.667 -0.094 1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.407 -0.307 -0.060 1.00 0.00 H new ATOM 378 N LEU A 315 5.906 -3.088 3.291 1.00 0.00 N ATOM 379 CA LEU A 315 5.579 -3.749 4.550 1.00 0.00 C ATOM 380 C LEU A 315 5.151 -2.725 5.603 1.00 0.00 C ATOM 381 O LEU A 315 5.942 -1.866 5.994 1.00 0.00 O ATOM 382 CB LEU A 315 6.783 -4.545 5.058 1.00 0.00 C ATOM 383 CG LEU A 315 7.121 -5.797 4.246 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.620 -6.048 4.250 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.373 -7.003 4.794 1.00 0.00 C ATOM 0 H LEU A 315 6.476 -2.248 3.392 1.00 0.00 H new ATOM 0 HA LEU A 315 4.749 -4.433 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.654 -3.890 5.067 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.595 -4.840 6.090 1.00 0.00 H new ATOM 0 HG LEU A 315 6.805 -5.636 3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.841 -6.942 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 315 9.133 -5.193 3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 315 8.963 -6.189 5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.624 -7.885 4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.658 -7.167 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.300 -6.822 4.737 1.00 0.00 H new ATOM 397 N PRO A 316 3.892 -2.795 6.082 1.00 0.00 N ATOM 398 CA PRO A 316 2.909 -3.797 5.652 1.00 0.00 C ATOM 399 C PRO A 316 2.433 -3.555 4.224 1.00 0.00 C ATOM 400 O PRO A 316 2.582 -2.458 3.687 1.00 0.00 O ATOM 401 CB PRO A 316 1.744 -3.622 6.640 1.00 0.00 C ATOM 402 CG PRO A 316 2.269 -2.743 7.727 1.00 0.00 C ATOM 403 CD PRO A 316 3.326 -1.892 7.089 1.00 0.00 C ATOM 0 HA PRO A 316 3.330 -4.802 5.653 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.881 -3.169 6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.418 -4.584 7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.475 -2.128 8.151 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.683 -3.335 8.543 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.906 -0.993 6.638 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.076 -1.567 7.810 1.00 0.00 H new ATOM 411 N SER A 317 1.860 -4.587 3.614 1.00 0.00 N ATOM 412 CA SER A 317 1.363 -4.484 2.247 1.00 0.00 C ATOM 413 C SER A 317 -0.118 -4.116 2.226 1.00 0.00 C ATOM 414 O SER A 317 -0.880 -4.620 1.399 1.00 0.00 O ATOM 415 CB SER A 317 1.585 -5.802 1.503 1.00 0.00 C ATOM 416 OG SER A 317 2.848 -5.820 0.862 1.00 0.00 O ATOM 0 H SER A 317 1.728 -5.503 4.044 1.00 0.00 H new ATOM 0 HA SER A 317 1.918 -3.692 1.746 1.00 0.00 H new ATOM 0 HB2 SER A 317 1.518 -6.634 2.204 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.797 -5.943 0.764 1.00 0.00 H new ATOM 0 HG SER A 317 3.474 -5.250 1.356 1.00 0.00 H new ATOM 422 N HIS A 318 -0.523 -3.233 3.136 1.00 0.00 N ATOM 423 CA HIS A 318 -1.914 -2.803 3.210 1.00 0.00 C ATOM 424 C HIS A 318 -2.013 -1.333 3.609 1.00 0.00 C ATOM 425 O HIS A 318 -1.209 -0.839 4.398 1.00 0.00 O ATOM 426 CB HIS A 318 -2.688 -3.677 4.200 1.00 0.00 C ATOM 427 CG HIS A 318 -2.297 -3.467 5.630 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.230 -4.108 6.222 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.842 -2.685 6.589 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.137 -3.730 7.484 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.104 -2.866 7.732 1.00 0.00 N ATOM 0 H HIS A 318 0.090 -2.804 3.829 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.357 -2.915 2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.754 -3.475 4.092 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.534 -4.725 3.942 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.699 -2.038 6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.396 -4.070 8.193 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.275 -2.408 8.627 1.00 0.00 H new ATOM 440 N CYS A 319 -3.002 -0.641 3.053 1.00 0.00 N ATOM 441 CA CYS A 319 -3.204 0.775 3.349 1.00 0.00 C ATOM 442 C CYS A 319 -3.606 0.979 4.805 1.00 0.00 C ATOM 443 O CYS A 319 -4.629 0.462 5.256 1.00 0.00 O ATOM 444 CB CYS A 319 -4.271 1.367 2.427 1.00 0.00 C ATOM 445 SG CYS A 319 -4.382 3.170 2.501 1.00 0.00 S ATOM 0 H CYS A 319 -3.675 -1.036 2.396 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.259 1.290 3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.058 1.067 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.240 0.942 2.688 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.112 3.601 1.515 1.00 0.00 H new ATOM 450 N ASN A 320 -2.796 1.736 5.537 1.00 0.00 N ATOM 451 CA ASN A 320 -3.065 2.008 6.946 1.00 0.00 C ATOM 452 C ASN A 320 -4.158 3.063 7.119 1.00 0.00 C ATOM 453 O ASN A 320 -4.541 3.387 8.244 1.00 0.00 O ATOM 454 CB ASN A 320 -1.786 2.466 7.647 1.00 0.00 C ATOM 455 CG ASN A 320 -0.742 1.369 7.723 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.605 0.697 8.745 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.002 1.181 6.637 1.00 0.00 N ATOM 0 H ASN A 320 -1.947 2.173 5.179 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.418 1.082 7.400 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.371 3.322 7.116 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -2.028 2.803 8.655 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.715 0.456 6.628 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.150 1.762 5.812 1.00 0.00 H new ATOM 464 N ARG A 321 -4.656 3.599 6.009 1.00 0.00 N ATOM 465 CA ARG A 321 -5.699 4.616 6.057 1.00 0.00 C ATOM 466 C ARG A 321 -7.079 4.002 5.834 1.00 0.00 C ATOM 467 O ARG A 321 -7.967 4.125 6.679 1.00 0.00 O ATOM 468 CB ARG A 321 -5.431 5.700 5.009 1.00 0.00 C ATOM 469 CG ARG A 321 -5.250 7.087 5.604 1.00 0.00 C ATOM 470 CD ARG A 321 -5.512 8.177 4.575 1.00 0.00 C ATOM 471 NE ARG A 321 -6.731 8.926 4.870 1.00 0.00 N ATOM 472 CZ ARG A 321 -7.009 10.122 4.355 1.00 0.00 C ATOM 473 NH1 ARG A 321 -6.159 10.705 3.519 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.139 10.735 4.675 1.00 0.00 N ATOM 0 H ARG A 321 -4.355 3.346 5.068 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.684 5.067 7.049 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.536 5.436 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.259 5.722 4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.928 7.213 6.448 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.236 7.188 5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.664 8.861 4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.592 7.729 3.585 1.00 0.00 H new ATOM 0 HE ARG A 321 -7.409 8.508 5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -5.288 10.237 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -6.377 11.621 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -8.796 10.291 5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -8.352 11.651 4.280 1.00 0.00 H new ATOM 488 N CYS A 322 -7.257 3.349 4.690 1.00 0.00 N ATOM 489 CA CYS A 322 -8.533 2.725 4.358 1.00 0.00 C ATOM 490 C CYS A 322 -8.529 1.229 4.671 1.00 0.00 C ATOM 491 O CYS A 322 -9.587 0.626 4.855 1.00 0.00 O ATOM 492 CB CYS A 322 -8.869 2.959 2.878 1.00 0.00 C ATOM 493 SG CYS A 322 -8.034 1.839 1.727 1.00 0.00 S ATOM 0 H CYS A 322 -6.535 3.238 3.978 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.300 3.190 4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.946 2.859 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.609 3.985 2.618 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.111 2.489 1.082 1.00 0.00 H new ATOM 498 N TRP A 323 -7.341 0.629 4.722 1.00 0.00 N ATOM 499 CA TRP A 323 -7.220 -0.799 5.005 1.00 0.00 C ATOM 500 C TRP A 323 -7.777 -1.626 3.848 1.00 0.00 C ATOM 501 O TRP A 323 -8.538 -2.572 4.054 1.00 0.00 O ATOM 502 CB TRP A 323 -7.948 -1.150 6.307 1.00 0.00 C ATOM 503 CG TRP A 323 -7.108 -1.947 7.257 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.435 -1.477 8.349 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.851 -3.355 7.202 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.774 -2.507 8.974 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.013 -3.670 8.289 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.246 -4.380 6.337 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.566 -4.965 8.534 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.802 -5.666 6.582 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.969 -5.948 7.672 1.00 0.00 C ATOM 0 H TRP A 323 -6.453 1.107 4.572 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.163 -1.036 5.121 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.266 -0.230 6.797 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.851 -1.713 6.070 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.424 -0.447 8.674 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.199 -2.420 9.812 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.886 -4.171 5.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.924 -5.186 9.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.102 -6.466 5.922 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.638 -6.963 7.836 1.00 0.00 H new ATOM 522 N ALA A 324 -7.391 -1.262 2.628 1.00 0.00 N ATOM 523 CA ALA A 324 -7.849 -1.969 1.437 1.00 0.00 C ATOM 524 C ALA A 324 -7.015 -3.220 1.185 1.00 0.00 C ATOM 525 O ALA A 324 -7.496 -4.191 0.602 1.00 0.00 O ATOM 526 CB ALA A 324 -7.802 -1.049 0.226 1.00 0.00 C ATOM 0 H ALA A 324 -6.762 -0.481 2.439 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.880 -2.280 1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.146 -1.590 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.447 -0.188 0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.779 -0.710 0.066 1.00 0.00 H new ATOM 532 N LEU A 325 -5.760 -3.189 1.625 1.00 0.00 N ATOM 533 CA LEU A 325 -4.858 -4.323 1.446 1.00 0.00 C ATOM 534 C LEU A 325 -4.548 -4.543 -0.031 1.00 0.00 C ATOM 535 O LEU A 325 -5.401 -4.334 -0.894 1.00 0.00 O ATOM 536 CB LEU A 325 -5.468 -5.590 2.052 1.00 0.00 C ATOM 537 CG LEU A 325 -4.754 -6.117 3.296 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.623 -7.130 4.024 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.416 -6.732 2.917 1.00 0.00 C ATOM 0 H LEU A 325 -5.345 -2.392 2.108 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.925 -4.099 1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.509 -5.389 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.471 -6.373 1.294 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.571 -5.280 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -5.097 -7.493 4.907 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -6.557 -6.657 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.839 -7.967 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.919 -7.103 3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.578 -7.558 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.790 -5.977 2.441 1.00 0.00 H new