USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 299 CYS SG : rot 165:sc= -0.372 USER MOD Set 1.2: A 302 CYS SG : rot -114:sc= -0.341 USER MOD Set 1.3: A 319 HIS : no HD1:sc= -1.61! C(o=-4!,f=-5.9!) USER MOD Set 1.4: A 322 CYS SG : rot 80:sc= -1.63! USER MOD Set 2.1: A 311 CYS SG : rot -141:sc= 1.07! USER MOD Set 2.2: A 314 CYS SG : rot 92:sc= 0.654 USER MOD Set 2.3: A 337 CYS SG : rot -67:sc= 0.921 USER MOD Set 2.4: A 339 SER OG : rot 99:sc= 0.0709 USER MOD Set 2.5: A 340 CYS SG : rot 139:sc= 2.71 USER MOD Set 3.1: A 295 ASN :FLIP amide:sc= 0.322 F(o=-0.27,f=0.74) USER MOD Set 3.2: A 310 CYS SG : rot 136:sc= 0.42 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0.0512 USER MOD Single : A 334 THR OG1 : rot 51:sc= 0.034 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N ASN A 295 -5.864 -2.353 -1.110 1.00 0.00 N ATOM 86 CA ASN A 295 -4.679 -1.584 -0.779 1.00 0.00 C ATOM 87 C ASN A 295 -5.049 -0.288 -0.068 1.00 0.00 C ATOM 88 O ASN A 295 -6.073 0.335 -0.370 1.00 0.00 O ATOM 89 CB ASN A 295 -3.850 -1.304 -2.038 1.00 0.00 C ATOM 90 CG ASN A 295 -4.682 -0.955 -3.260 1.00 0.00 C ATOM 91 OD1 ASN A 295 -4.179 -1.337 -4.422 1.00 0.00 O flip ATOM 92 ND2 ASN A 295 -5.766 -0.373 -3.172 1.00 0.00 N flip ATOM 0 HA ASN A 295 -4.070 -2.175 -0.095 1.00 0.00 H new ATOM 0 HB2 ASN A 295 -3.162 -0.484 -1.833 1.00 0.00 H new ATOM 0 HB3 ASN A 295 -3.242 -2.181 -2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 295 -6.122 -0.093 -2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 295 -6.306 -0.171 -4.013 1.00 0.00 H new ATOM 99 N GLU A 296 -4.213 0.089 0.892 1.00 0.00 N ATOM 100 CA GLU A 296 -4.444 1.268 1.705 1.00 0.00 C ATOM 101 C GLU A 296 -4.334 2.531 0.864 1.00 0.00 C ATOM 102 O GLU A 296 -3.462 2.640 0.003 1.00 0.00 O ATOM 103 CB GLU A 296 -3.434 1.309 2.853 1.00 0.00 C ATOM 104 CG GLU A 296 -3.749 2.356 3.904 1.00 0.00 C ATOM 105 CD GLU A 296 -5.065 2.097 4.605 1.00 0.00 C ATOM 106 OE1 GLU A 296 -6.116 2.557 4.105 1.00 0.00 O ATOM 107 OE2 GLU A 296 -5.058 1.432 5.662 1.00 0.00 O ATOM 0 H GLU A 296 -3.358 -0.416 1.125 1.00 0.00 H new ATOM 0 HA GLU A 296 -5.453 1.218 2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 296 -3.398 0.329 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 296 -2.442 1.503 2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 296 -2.947 2.379 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 296 -3.778 3.339 3.435 1.00 0.00 H new ATOM 114 N ASP A 297 -5.217 3.482 1.124 1.00 0.00 N ATOM 115 CA ASP A 297 -5.257 4.733 0.370 1.00 0.00 C ATOM 116 C ASP A 297 -4.363 5.779 1.023 1.00 0.00 C ATOM 117 O ASP A 297 -4.606 6.982 0.900 1.00 0.00 O ATOM 118 CB ASP A 297 -6.689 5.266 0.293 1.00 0.00 C ATOM 119 CG ASP A 297 -7.665 4.256 -0.271 1.00 0.00 C ATOM 120 OD1 ASP A 297 -7.799 4.172 -1.504 1.00 0.00 O ATOM 121 OD2 ASP A 297 -8.328 3.556 0.530 1.00 0.00 O ATOM 0 H ASP A 297 -5.923 3.414 1.857 1.00 0.00 H new ATOM 0 HA ASP A 297 -4.895 4.531 -0.638 1.00 0.00 H new ATOM 0 HB2 ASP A 297 -7.015 5.561 1.290 1.00 0.00 H new ATOM 0 HB3 ASP A 297 -6.704 6.163 -0.326 1.00 0.00 H new ATOM 126 N GLU A 298 -3.322 5.317 1.687 1.00 0.00 N ATOM 127 CA GLU A 298 -2.423 6.186 2.433 1.00 0.00 C ATOM 128 C GLU A 298 -0.979 5.795 2.155 1.00 0.00 C ATOM 129 O GLU A 298 -0.633 4.612 2.184 1.00 0.00 O ATOM 130 CB GLU A 298 -2.698 6.079 3.938 1.00 0.00 C ATOM 131 CG GLU A 298 -3.975 6.765 4.390 1.00 0.00 C ATOM 132 CD GLU A 298 -3.844 8.275 4.434 1.00 0.00 C ATOM 133 OE1 GLU A 298 -3.116 8.780 5.319 1.00 0.00 O ATOM 134 OE2 GLU A 298 -4.479 8.963 3.612 1.00 0.00 O ATOM 0 H GLU A 298 -3.072 4.329 1.727 1.00 0.00 H new ATOM 0 HA GLU A 298 -2.593 7.214 2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 298 -2.749 5.025 4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 298 -1.856 6.509 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 298 -4.787 6.494 3.715 1.00 0.00 H new ATOM 0 HG3 GLU A 298 -4.248 6.399 5.380 1.00 0.00 H new ATOM 141 N CYS A 299 -0.148 6.784 1.863 1.00 0.00 N ATOM 142 CA CYS A 299 1.277 6.554 1.691 1.00 0.00 C ATOM 143 C CYS A 299 1.888 6.166 3.029 1.00 0.00 C ATOM 144 O CYS A 299 1.403 6.588 4.081 1.00 0.00 O ATOM 145 CB CYS A 299 1.959 7.810 1.134 1.00 0.00 C ATOM 146 SG CYS A 299 3.767 7.669 0.944 1.00 0.00 S ATOM 0 H CYS A 299 -0.437 7.754 1.740 1.00 0.00 H new ATOM 0 HA CYS A 299 1.428 5.743 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 299 1.522 8.045 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 299 1.740 8.650 1.794 1.00 0.00 H new ATOM 0 HG CYS A 299 4.200 8.633 0.188 1.00 0.00 H new ATOM 151 N ALA A 300 2.969 5.402 2.998 1.00 0.00 N ATOM 152 CA ALA A 300 3.547 4.864 4.222 1.00 0.00 C ATOM 153 C ALA A 300 4.714 5.727 4.683 1.00 0.00 C ATOM 154 O ALA A 300 5.282 5.516 5.757 1.00 0.00 O ATOM 155 CB ALA A 300 4.000 3.426 4.014 1.00 0.00 C ATOM 0 H ALA A 300 3.462 5.141 2.144 1.00 0.00 H new ATOM 0 HA ALA A 300 2.780 4.874 4.997 1.00 0.00 H new ATOM 0 HB1 ALA A 300 4.429 3.042 4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 300 3.145 2.813 3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 300 4.751 3.392 3.225 1.00 0.00 H new ATOM 161 N VAL A 301 5.049 6.712 3.865 1.00 0.00 N ATOM 162 CA VAL A 301 6.192 7.569 4.133 1.00 0.00 C ATOM 163 C VAL A 301 5.776 8.825 4.893 1.00 0.00 C ATOM 164 O VAL A 301 6.262 9.076 5.999 1.00 0.00 O ATOM 165 CB VAL A 301 6.901 7.979 2.821 1.00 0.00 C ATOM 166 CG1 VAL A 301 8.175 8.756 3.113 1.00 0.00 C ATOM 167 CG2 VAL A 301 7.204 6.759 1.961 1.00 0.00 C ATOM 0 H VAL A 301 4.544 6.938 3.008 1.00 0.00 H new ATOM 0 HA VAL A 301 6.884 6.995 4.749 1.00 0.00 H new ATOM 0 HB VAL A 301 6.225 8.628 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 301 8.655 9.033 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 301 7.931 9.657 3.675 1.00 0.00 H new ATOM 0 HG13 VAL A 301 8.853 8.136 3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 301 7.702 7.075 1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 301 7.853 6.078 2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 301 6.273 6.250 1.711 1.00 0.00 H new ATOM 177 N CYS A 302 4.862 9.601 4.326 1.00 0.00 N ATOM 178 CA CYS A 302 4.517 10.904 4.887 1.00 0.00 C ATOM 179 C CYS A 302 3.069 10.968 5.369 1.00 0.00 C ATOM 180 O CYS A 302 2.550 12.053 5.634 1.00 0.00 O ATOM 181 CB CYS A 302 4.769 11.995 3.852 1.00 0.00 C ATOM 182 SG CYS A 302 4.035 11.636 2.220 1.00 0.00 S ATOM 0 H CYS A 302 4.347 9.354 3.481 1.00 0.00 H new ATOM 0 HA CYS A 302 5.154 11.061 5.758 1.00 0.00 H new ATOM 0 HB2 CYS A 302 4.366 12.937 4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 302 5.844 12.133 3.735 1.00 0.00 H new ATOM 0 HG CYS A 302 4.982 11.476 1.344 1.00 0.00 H new ATOM 187 N ARG A 303 2.422 9.802 5.474 1.00 0.00 N ATOM 188 CA ARG A 303 1.024 9.714 5.915 1.00 0.00 C ATOM 189 C ARG A 303 0.119 10.609 5.051 1.00 0.00 C ATOM 190 O ARG A 303 -0.792 11.264 5.555 1.00 0.00 O ATOM 191 CB ARG A 303 0.894 10.097 7.385 1.00 0.00 C ATOM 192 CG ARG A 303 -0.415 9.653 8.014 1.00 0.00 C ATOM 193 CD ARG A 303 -0.540 10.137 9.438 1.00 0.00 C ATOM 194 NE ARG A 303 -0.651 11.592 9.513 1.00 0.00 N ATOM 195 CZ ARG A 303 -0.491 12.310 10.622 1.00 0.00 C ATOM 196 NH1 ARG A 303 -0.281 11.714 11.784 1.00 0.00 N ATOM 197 NH2 ARG A 303 -0.583 13.631 10.557 1.00 0.00 N ATOM 0 H ARG A 303 2.847 8.900 5.258 1.00 0.00 H new ATOM 0 HA ARG A 303 0.701 8.680 5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 303 1.722 9.658 7.941 1.00 0.00 H new ATOM 0 HB3 ARG A 303 0.985 11.179 7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 303 -1.250 10.034 7.425 1.00 0.00 H new ATOM 0 HG3 ARG A 303 -0.479 8.565 7.992 1.00 0.00 H new ATOM 0 HD2 ARG A 303 -1.416 9.682 9.900 1.00 0.00 H new ATOM 0 HD3 ARG A 303 0.328 9.810 10.010 1.00 0.00 H new ATOM 0 HE ARG A 303 -0.867 12.094 8.652 1.00 0.00 H new ATOM 0 HH11 ARG A 303 -0.241 10.696 11.835 1.00 0.00 H new ATOM 0 HH12 ARG A 303 -0.159 12.272 12.629 1.00 0.00 H new ATOM 0 HH21 ARG A 303 -0.774 14.086 9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 303 -0.462 14.193 11.400 1.00 0.00 H new ATOM 211 N ASP A 304 0.379 10.632 3.762 1.00 0.00 N ATOM 212 CA ASP A 304 -0.354 11.507 2.854 1.00 0.00 C ATOM 213 C ASP A 304 -0.945 10.692 1.707 1.00 0.00 C ATOM 214 O ASP A 304 -0.500 9.574 1.446 1.00 0.00 O ATOM 215 CB ASP A 304 0.583 12.602 2.321 1.00 0.00 C ATOM 216 CG ASP A 304 -0.125 13.644 1.483 1.00 0.00 C ATOM 217 OD1 ASP A 304 -1.195 14.137 1.904 1.00 0.00 O ATOM 218 OD2 ASP A 304 0.388 13.985 0.398 1.00 0.00 O ATOM 0 H ASP A 304 1.092 10.057 3.313 1.00 0.00 H new ATOM 0 HA ASP A 304 -1.174 11.983 3.392 1.00 0.00 H new ATOM 0 HB2 ASP A 304 1.071 13.094 3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 304 1.368 12.139 1.724 1.00 0.00 H new ATOM 223 N GLY A 305 -1.955 11.240 1.044 1.00 0.00 N ATOM 224 CA GLY A 305 -2.589 10.541 -0.049 1.00 0.00 C ATOM 225 C GLY A 305 -2.603 11.374 -1.310 1.00 0.00 C ATOM 226 O GLY A 305 -1.650 12.105 -1.587 1.00 0.00 O ATOM 0 H GLY A 305 -2.345 12.160 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 305 -2.063 9.605 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 305 -3.611 10.282 0.228 1.00 0.00 H new ATOM 230 N GLY A 306 -3.679 11.281 -2.075 1.00 0.00 N ATOM 231 CA GLY A 306 -3.782 12.044 -3.301 1.00 0.00 C ATOM 232 C GLY A 306 -3.328 11.254 -4.507 1.00 0.00 C ATOM 233 O GLY A 306 -4.012 10.324 -4.932 1.00 0.00 O ATOM 0 H GLY A 306 -4.484 10.690 -1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 306 -4.815 12.360 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 306 -3.181 12.949 -3.215 1.00 0.00 H new ATOM 237 N GLU A 307 -2.169 11.611 -5.040 1.00 0.00 N ATOM 238 CA GLU A 307 -1.621 10.931 -6.208 1.00 0.00 C ATOM 239 C GLU A 307 -0.744 9.778 -5.742 1.00 0.00 C ATOM 240 O GLU A 307 0.422 9.967 -5.397 1.00 0.00 O ATOM 241 CB GLU A 307 -0.813 11.914 -7.056 1.00 0.00 C ATOM 242 CG GLU A 307 -0.394 11.365 -8.408 1.00 0.00 C ATOM 243 CD GLU A 307 0.469 12.342 -9.170 1.00 0.00 C ATOM 244 OE1 GLU A 307 -0.039 13.408 -9.579 1.00 0.00 O ATOM 245 OE2 GLU A 307 1.667 12.061 -9.371 1.00 0.00 O ATOM 0 H GLU A 307 -1.588 12.369 -4.683 1.00 0.00 H new ATOM 0 HA GLU A 307 -2.432 10.540 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 307 -1.404 12.817 -7.209 1.00 0.00 H new ATOM 0 HB3 GLU A 307 0.079 12.208 -6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 307 0.151 10.432 -8.268 1.00 0.00 H new ATOM 0 HG3 GLU A 307 -1.282 11.130 -8.995 1.00 0.00 H new ATOM 252 N LEU A 308 -1.310 8.584 -5.740 1.00 0.00 N ATOM 253 CA LEU A 308 -0.655 7.439 -5.119 1.00 0.00 C ATOM 254 C LEU A 308 -0.417 6.314 -6.115 1.00 0.00 C ATOM 255 O LEU A 308 -1.142 6.162 -7.100 1.00 0.00 O ATOM 256 CB LEU A 308 -1.499 6.907 -3.963 1.00 0.00 C ATOM 257 CG LEU A 308 -1.599 7.822 -2.744 1.00 0.00 C ATOM 258 CD1 LEU A 308 -2.578 7.245 -1.735 1.00 0.00 C ATOM 259 CD2 LEU A 308 -0.230 8.001 -2.110 1.00 0.00 C ATOM 0 H LEU A 308 -2.217 8.379 -6.158 1.00 0.00 H new ATOM 0 HA LEU A 308 0.310 7.785 -4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 308 -2.506 6.711 -4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 308 -1.085 5.951 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 308 -1.964 8.798 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 308 -2.641 7.906 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 308 -3.562 7.154 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 308 -2.234 6.261 -1.416 1.00 0.00 H new ATOM 0 HD21 LEU A 308 -0.314 8.655 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 308 0.156 7.031 -1.797 1.00 0.00 H new ATOM 0 HD23 LEU A 308 0.451 8.446 -2.835 1.00 0.00 H new ATOM 271 N ILE A 309 0.612 5.536 -5.839 1.00 0.00 N ATOM 272 CA ILE A 309 0.852 4.297 -6.548 1.00 0.00 C ATOM 273 C ILE A 309 0.914 3.158 -5.530 1.00 0.00 C ATOM 274 O ILE A 309 1.800 3.116 -4.673 1.00 0.00 O ATOM 275 CB ILE A 309 2.144 4.352 -7.402 1.00 0.00 C ATOM 276 CG1 ILE A 309 2.418 2.986 -8.037 1.00 0.00 C ATOM 277 CG2 ILE A 309 3.335 4.819 -6.577 1.00 0.00 C ATOM 278 CD1 ILE A 309 3.615 2.975 -8.961 1.00 0.00 C ATOM 0 H ILE A 309 1.303 5.746 -5.118 1.00 0.00 H new ATOM 0 HA ILE A 309 0.033 4.128 -7.247 1.00 0.00 H new ATOM 0 HB ILE A 309 1.994 5.081 -8.198 1.00 0.00 H new ATOM 0 HG12 ILE A 309 2.574 2.252 -7.246 1.00 0.00 H new ATOM 0 HG13 ILE A 309 1.536 2.671 -8.595 1.00 0.00 H new ATOM 0 HG21 ILE A 309 4.225 4.846 -7.206 1.00 0.00 H new ATOM 0 HG22 ILE A 309 3.137 5.816 -6.185 1.00 0.00 H new ATOM 0 HG23 ILE A 309 3.497 4.129 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 309 3.747 1.975 -9.373 1.00 0.00 H new ATOM 0 HD12 ILE A 309 3.454 3.684 -9.773 1.00 0.00 H new ATOM 0 HD13 ILE A 309 4.508 3.258 -8.403 1.00 0.00 H new ATOM 290 N CYS A 310 -0.067 2.273 -5.586 1.00 0.00 N ATOM 291 CA CYS A 310 -0.161 1.183 -4.624 1.00 0.00 C ATOM 292 C CYS A 310 0.371 -0.113 -5.221 1.00 0.00 C ATOM 293 O CYS A 310 0.111 -0.436 -6.380 1.00 0.00 O ATOM 294 CB CYS A 310 -1.619 1.024 -4.200 1.00 0.00 C ATOM 295 SG CYS A 310 -2.804 1.351 -5.529 1.00 0.00 S ATOM 0 H CYS A 310 -0.809 2.286 -6.285 1.00 0.00 H new ATOM 0 HA CYS A 310 0.449 1.416 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 310 -1.772 0.010 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 310 -1.822 1.700 -3.370 1.00 0.00 H new ATOM 0 HG CYS A 310 -3.727 0.435 -5.523 1.00 0.00 H new ATOM 301 N CYS A 311 1.141 -0.835 -4.415 1.00 0.00 N ATOM 302 CA CYS A 311 1.751 -2.086 -4.838 1.00 0.00 C ATOM 303 C CYS A 311 0.714 -3.174 -5.118 1.00 0.00 C ATOM 304 O CYS A 311 -0.387 -3.158 -4.568 1.00 0.00 O ATOM 305 CB CYS A 311 2.740 -2.560 -3.784 1.00 0.00 C ATOM 306 SG CYS A 311 3.624 -4.094 -4.213 1.00 0.00 S ATOM 0 H CYS A 311 1.358 -0.570 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 311 2.275 -1.895 -5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 311 3.471 -1.771 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 311 2.206 -2.713 -2.846 1.00 0.00 H new ATOM 0 HG CYS A 311 3.752 -4.833 -3.151 1.00 0.00 H new ATOM 311 N ASP A 312 1.078 -4.095 -6.001 1.00 0.00 N ATOM 312 CA ASP A 312 0.222 -5.223 -6.344 1.00 0.00 C ATOM 313 C ASP A 312 0.148 -6.230 -5.194 1.00 0.00 C ATOM 314 O ASP A 312 -0.901 -6.396 -4.574 1.00 0.00 O ATOM 315 CB ASP A 312 0.733 -5.911 -7.621 1.00 0.00 C ATOM 316 CG ASP A 312 0.096 -7.270 -7.855 1.00 0.00 C ATOM 317 OD1 ASP A 312 -1.124 -7.329 -8.109 1.00 0.00 O ATOM 318 OD2 ASP A 312 0.818 -8.285 -7.780 1.00 0.00 O ATOM 0 H ASP A 312 1.969 -4.082 -6.497 1.00 0.00 H new ATOM 0 HA ASP A 312 -0.783 -4.841 -6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 312 0.533 -5.269 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 312 1.815 -6.029 -7.556 1.00 0.00 H new ATOM 323 N GLY A 313 1.265 -6.896 -4.933 1.00 0.00 N ATOM 324 CA GLY A 313 1.306 -7.912 -3.893 1.00 0.00 C ATOM 325 C GLY A 313 1.125 -7.363 -2.489 1.00 0.00 C ATOM 326 O GLY A 313 0.642 -8.070 -1.598 1.00 0.00 O ATOM 0 H GLY A 313 2.148 -6.752 -5.423 1.00 0.00 H new ATOM 0 HA2 GLY A 313 0.527 -8.649 -4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 313 2.260 -8.436 -3.948 1.00 0.00 H new ATOM 330 N CYS A 314 1.517 -6.118 -2.274 1.00 0.00 N ATOM 331 CA CYS A 314 1.438 -5.512 -0.949 1.00 0.00 C ATOM 332 C CYS A 314 0.465 -4.338 -0.957 1.00 0.00 C ATOM 333 O CYS A 314 0.439 -3.563 -1.907 1.00 0.00 O ATOM 334 CB CYS A 314 2.820 -5.045 -0.491 1.00 0.00 C ATOM 335 SG CYS A 314 4.018 -6.397 -0.253 1.00 0.00 S ATOM 0 H CYS A 314 1.893 -5.505 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 314 1.073 -6.264 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 314 3.218 -4.346 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 314 2.715 -4.497 0.445 1.00 0.00 H new ATOM 0 HG CYS A 314 4.679 -6.590 -1.356 1.00 0.00 H new ATOM 340 N PRO A 315 -0.344 -4.190 0.110 1.00 0.00 N ATOM 341 CA PRO A 315 -1.286 -3.068 0.258 1.00 0.00 C ATOM 342 C PRO A 315 -0.574 -1.731 0.474 1.00 0.00 C ATOM 343 O PRO A 315 -1.212 -0.702 0.700 1.00 0.00 O ATOM 344 CB PRO A 315 -2.116 -3.436 1.496 1.00 0.00 C ATOM 345 CG PRO A 315 -1.823 -4.876 1.757 1.00 0.00 C ATOM 346 CD PRO A 315 -0.432 -5.117 1.244 1.00 0.00 C ATOM 0 HA PRO A 315 -1.886 -2.932 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 315 -1.841 -2.818 2.351 1.00 0.00 H new ATOM 0 HB3 PRO A 315 -3.180 -3.278 1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 315 -1.890 -5.101 2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 315 -2.542 -5.518 1.249 1.00 0.00 H new ATOM 0 HD2 PRO A 315 0.322 -4.903 2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 315 -0.288 -6.152 0.934 1.00 0.00 H new ATOM 354 N ARG A 316 0.752 -1.779 0.451 1.00 0.00 N ATOM 355 CA ARG A 316 1.595 -0.595 0.566 1.00 0.00 C ATOM 356 C ARG A 316 1.315 0.416 -0.541 1.00 0.00 C ATOM 357 O ARG A 316 1.392 0.090 -1.733 1.00 0.00 O ATOM 358 CB ARG A 316 3.069 -1.002 0.521 1.00 0.00 C ATOM 359 CG ARG A 316 3.564 -1.690 1.777 1.00 0.00 C ATOM 360 CD ARG A 316 3.514 -0.746 2.960 1.00 0.00 C ATOM 361 NE ARG A 316 4.030 -1.370 4.178 1.00 0.00 N ATOM 362 CZ ARG A 316 3.820 -0.895 5.394 1.00 0.00 C ATOM 363 NH1 ARG A 316 3.057 0.178 5.582 1.00 0.00 N ATOM 364 NH2 ARG A 316 4.362 -1.511 6.437 1.00 0.00 N ATOM 0 H ARG A 316 1.277 -2.648 0.351 1.00 0.00 H new ATOM 0 HA ARG A 316 1.364 -0.120 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 316 3.225 -1.667 -0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 316 3.674 -0.113 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 316 2.953 -2.569 1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 316 4.585 -2.040 1.627 1.00 0.00 H new ATOM 0 HD2 ARG A 316 4.096 0.148 2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 316 2.486 -0.424 3.125 1.00 0.00 H new ATOM 0 HE ARG A 316 4.584 -2.221 4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 316 2.626 0.644 4.783 1.00 0.00 H new ATOM 0 HH12 ARG A 316 2.902 0.535 6.525 1.00 0.00 H new ATOM 0 HH21 ARG A 316 4.935 -2.343 6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 316 4.206 -1.152 7.379 1.00 0.00 H new ATOM 378 N ALA A 317 0.996 1.639 -0.149 1.00 0.00 N ATOM 379 CA ALA A 317 0.842 2.734 -1.084 1.00 0.00 C ATOM 380 C ALA A 317 1.939 3.765 -0.861 1.00 0.00 C ATOM 381 O ALA A 317 2.365 3.997 0.270 1.00 0.00 O ATOM 382 CB ALA A 317 -0.532 3.375 -0.949 1.00 0.00 C ATOM 0 H ALA A 317 0.837 1.897 0.825 1.00 0.00 H new ATOM 0 HA ALA A 317 0.929 2.340 -2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -0.623 4.195 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.302 2.631 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.656 3.759 0.063 1.00 0.00 H new ATOM 388 N PHE A 318 2.395 4.372 -1.945 1.00 0.00 N ATOM 389 CA PHE A 318 3.505 5.313 -1.871 1.00 0.00 C ATOM 390 C PHE A 318 3.309 6.456 -2.839 1.00 0.00 C ATOM 391 O PHE A 318 2.494 6.370 -3.762 1.00 0.00 O ATOM 392 CB PHE A 318 4.828 4.617 -2.207 1.00 0.00 C ATOM 393 CG PHE A 318 5.195 3.503 -1.267 1.00 0.00 C ATOM 394 CD1 PHE A 318 5.768 3.773 -0.032 1.00 0.00 C ATOM 395 CD2 PHE A 318 4.970 2.185 -1.625 1.00 0.00 C ATOM 396 CE1 PHE A 318 6.107 2.748 0.830 1.00 0.00 C ATOM 397 CE2 PHE A 318 5.309 1.155 -0.769 1.00 0.00 C ATOM 398 CZ PHE A 318 5.878 1.437 0.455 1.00 0.00 C ATOM 0 H PHE A 318 2.017 4.232 -2.882 1.00 0.00 H new ATOM 0 HA PHE A 318 3.536 5.697 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 318 4.769 4.218 -3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 318 5.627 5.359 -2.203 1.00 0.00 H new ATOM 0 HD1 PHE A 318 5.951 4.797 0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 318 4.525 1.960 -2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 318 6.548 2.969 1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 318 5.129 0.130 -1.058 1.00 0.00 H new ATOM 0 HZ PHE A 318 6.146 0.631 1.123 1.00 0.00 H new ATOM 408 N HIS A 319 4.051 7.531 -2.620 1.00 0.00 N ATOM 409 CA HIS A 319 4.162 8.605 -3.588 1.00 0.00 C ATOM 410 C HIS A 319 5.415 8.373 -4.409 1.00 0.00 C ATOM 411 O HIS A 319 6.375 7.782 -3.910 1.00 0.00 O ATOM 412 CB HIS A 319 4.243 9.973 -2.907 1.00 0.00 C ATOM 413 CG HIS A 319 2.978 10.411 -2.232 1.00 0.00 C ATOM 414 ND1 HIS A 319 2.896 10.528 -0.871 1.00 0.00 N ATOM 415 CD2 HIS A 319 1.801 10.797 -2.779 1.00 0.00 C ATOM 416 CE1 HIS A 319 1.679 10.977 -0.619 1.00 0.00 C ATOM 417 NE2 HIS A 319 0.980 11.153 -1.745 1.00 0.00 N ATOM 0 H HIS A 319 4.591 7.681 -1.768 1.00 0.00 H new ATOM 0 HA HIS A 319 3.274 8.605 -4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 319 5.044 9.949 -2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 319 4.519 10.719 -3.652 1.00 0.00 H new ATOM 0 HD2 HIS A 319 1.557 10.819 -3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 319 1.297 11.177 0.371 1.00 0.00 H new ATOM 0 HE2 HIS A 319 0.019 11.488 -1.819 1.00 0.00 H new ATOM 425 N LEU A 320 5.415 8.834 -5.650 1.00 0.00 N ATOM 426 CA LEU A 320 6.496 8.523 -6.579 1.00 0.00 C ATOM 427 C LEU A 320 7.863 8.915 -6.026 1.00 0.00 C ATOM 428 O LEU A 320 8.756 8.073 -5.925 1.00 0.00 O ATOM 429 CB LEU A 320 6.260 9.211 -7.924 1.00 0.00 C ATOM 430 CG LEU A 320 5.024 8.739 -8.690 1.00 0.00 C ATOM 431 CD1 LEU A 320 4.904 9.482 -10.007 1.00 0.00 C ATOM 432 CD2 LEU A 320 5.081 7.239 -8.934 1.00 0.00 C ATOM 0 H LEU A 320 4.680 9.425 -6.039 1.00 0.00 H new ATOM 0 HA LEU A 320 6.495 7.442 -6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 320 6.174 10.284 -7.755 1.00 0.00 H new ATOM 0 HB3 LEU A 320 7.138 9.056 -8.552 1.00 0.00 H new ATOM 0 HG LEU A 320 4.144 8.955 -8.084 1.00 0.00 H new ATOM 0 HD11 LEU A 320 4.019 9.135 -10.541 1.00 0.00 H new ATOM 0 HD12 LEU A 320 4.816 10.551 -9.815 1.00 0.00 H new ATOM 0 HD13 LEU A 320 5.790 9.294 -10.613 1.00 0.00 H new ATOM 0 HD21 LEU A 320 4.192 6.925 -9.480 1.00 0.00 H new ATOM 0 HD22 LEU A 320 5.969 6.999 -9.518 1.00 0.00 H new ATOM 0 HD23 LEU A 320 5.123 6.716 -7.978 1.00 0.00 H new ATOM 444 N ALA A 321 8.029 10.183 -5.654 1.00 0.00 N ATOM 445 CA ALA A 321 9.317 10.676 -5.182 1.00 0.00 C ATOM 446 C ALA A 321 9.568 10.310 -3.715 1.00 0.00 C ATOM 447 O ALA A 321 10.688 10.440 -3.220 1.00 0.00 O ATOM 448 CB ALA A 321 9.405 12.182 -5.372 1.00 0.00 C ATOM 0 H ALA A 321 7.289 10.884 -5.671 1.00 0.00 H new ATOM 0 HA ALA A 321 10.092 10.192 -5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 321 10.372 12.538 -5.016 1.00 0.00 H new ATOM 0 HB2 ALA A 321 9.297 12.422 -6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 321 8.609 12.667 -4.807 1.00 0.00 H new ATOM 454 N CYS A 322 8.526 9.876 -3.023 1.00 0.00 N ATOM 455 CA CYS A 322 8.673 9.429 -1.650 1.00 0.00 C ATOM 456 C CYS A 322 9.246 8.018 -1.606 1.00 0.00 C ATOM 457 O CYS A 322 9.794 7.588 -0.589 1.00 0.00 O ATOM 458 CB CYS A 322 7.336 9.476 -0.910 1.00 0.00 C ATOM 459 SG CYS A 322 6.685 11.159 -0.661 1.00 0.00 S ATOM 0 H CYS A 322 7.575 9.824 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 322 9.365 10.107 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 322 6.603 8.893 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 322 7.453 8.995 0.061 1.00 0.00 H new ATOM 0 HG CYS A 322 6.116 11.571 -1.755 1.00 0.00 H new ATOM 464 N LEU A 323 9.094 7.296 -2.702 1.00 0.00 N ATOM 465 CA LEU A 323 9.645 5.958 -2.831 1.00 0.00 C ATOM 466 C LEU A 323 11.171 5.997 -2.841 1.00 0.00 C ATOM 467 O LEU A 323 11.772 7.019 -3.165 1.00 0.00 O ATOM 468 CB LEU A 323 9.151 5.316 -4.123 1.00 0.00 C ATOM 469 CG LEU A 323 9.332 3.799 -4.208 1.00 0.00 C ATOM 470 CD1 LEU A 323 8.357 3.098 -3.286 1.00 0.00 C ATOM 471 CD2 LEU A 323 9.151 3.325 -5.641 1.00 0.00 C ATOM 0 H LEU A 323 8.587 7.619 -3.526 1.00 0.00 H new ATOM 0 HA LEU A 323 9.313 5.370 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 323 8.092 5.547 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 323 9.674 5.776 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 323 10.344 3.550 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 323 8.499 2.020 -3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 323 8.532 3.419 -2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 323 7.337 3.350 -3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 323 9.283 2.244 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 323 8.150 3.583 -5.986 1.00 0.00 H new ATOM 0 HD23 LEU A 323 9.891 3.807 -6.280 1.00 0.00 H new ATOM 483 N SER A 324 11.794 4.891 -2.464 1.00 0.00 N ATOM 484 CA SER A 324 13.229 4.729 -2.612 1.00 0.00 C ATOM 485 C SER A 324 13.540 3.355 -3.206 1.00 0.00 C ATOM 486 O SER A 324 13.270 2.332 -2.568 1.00 0.00 O ATOM 487 CB SER A 324 13.926 4.893 -1.266 1.00 0.00 C ATOM 488 OG SER A 324 13.737 6.200 -0.747 1.00 0.00 O ATOM 0 H SER A 324 11.322 4.087 -2.050 1.00 0.00 H new ATOM 0 HA SER A 324 13.601 5.499 -3.288 1.00 0.00 H new ATOM 0 HB2 SER A 324 13.537 4.159 -0.560 1.00 0.00 H new ATOM 0 HB3 SER A 324 14.992 4.694 -1.379 1.00 0.00 H new ATOM 0 HG SER A 324 14.193 6.278 0.117 1.00 0.00 H new ATOM 494 N PRO A 325 14.091 3.302 -4.433 1.00 0.00 N ATOM 495 CA PRO A 325 14.393 4.492 -5.234 1.00 0.00 C ATOM 496 C PRO A 325 13.131 5.163 -5.776 1.00 0.00 C ATOM 497 O PRO A 325 12.175 4.492 -6.165 1.00 0.00 O ATOM 498 CB PRO A 325 15.230 3.932 -6.387 1.00 0.00 C ATOM 499 CG PRO A 325 14.793 2.517 -6.519 1.00 0.00 C ATOM 500 CD PRO A 325 14.464 2.057 -5.129 1.00 0.00 C ATOM 0 HA PRO A 325 14.898 5.261 -4.650 1.00 0.00 H new ATOM 0 HB2 PRO A 325 15.056 4.488 -7.309 1.00 0.00 H new ATOM 0 HB3 PRO A 325 16.296 3.999 -6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 325 13.925 2.436 -7.173 1.00 0.00 H new ATOM 0 HG3 PRO A 325 15.581 1.904 -6.957 1.00 0.00 H new ATOM 0 HD2 PRO A 325 13.646 1.336 -5.128 1.00 0.00 H new ATOM 0 HD3 PRO A 325 15.317 1.572 -4.654 1.00 0.00 H new ATOM 508 N PRO A 326 13.117 6.506 -5.803 1.00 0.00 N ATOM 509 CA PRO A 326 11.957 7.280 -6.258 1.00 0.00 C ATOM 510 C PRO A 326 11.635 7.041 -7.729 1.00 0.00 C ATOM 511 O PRO A 326 12.533 6.923 -8.568 1.00 0.00 O ATOM 512 CB PRO A 326 12.375 8.737 -6.034 1.00 0.00 C ATOM 513 CG PRO A 326 13.866 8.705 -5.987 1.00 0.00 C ATOM 514 CD PRO A 326 14.228 7.377 -5.393 1.00 0.00 C ATOM 0 HA PRO A 326 11.053 6.997 -5.719 1.00 0.00 H new ATOM 0 HB2 PRO A 326 12.019 9.379 -6.840 1.00 0.00 H new ATOM 0 HB3 PRO A 326 11.959 9.129 -5.106 1.00 0.00 H new ATOM 0 HG2 PRO A 326 14.291 8.816 -6.985 1.00 0.00 H new ATOM 0 HG3 PRO A 326 14.256 9.523 -5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 326 15.184 7.014 -5.772 1.00 0.00 H new ATOM 0 HD3 PRO A 326 14.316 7.433 -4.308 1.00 0.00 H new ATOM 522 N LEU A 327 10.352 6.967 -8.040 1.00 0.00 N ATOM 523 CA LEU A 327 9.906 6.767 -9.403 1.00 0.00 C ATOM 524 C LEU A 327 9.703 8.107 -10.092 1.00 0.00 C ATOM 525 O LEU A 327 9.214 9.063 -9.490 1.00 0.00 O ATOM 526 CB LEU A 327 8.601 5.969 -9.433 1.00 0.00 C ATOM 527 CG LEU A 327 8.693 4.541 -8.905 1.00 0.00 C ATOM 528 CD1 LEU A 327 7.332 3.867 -8.956 1.00 0.00 C ATOM 529 CD2 LEU A 327 9.711 3.741 -9.704 1.00 0.00 C ATOM 0 H LEU A 327 9.597 7.044 -7.358 1.00 0.00 H new ATOM 0 HA LEU A 327 10.674 6.204 -9.933 1.00 0.00 H new ATOM 0 HB2 LEU A 327 7.853 6.506 -8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 327 8.239 5.935 -10.461 1.00 0.00 H new ATOM 0 HG LEU A 327 9.022 4.579 -7.867 1.00 0.00 H new ATOM 0 HD11 LEU A 327 7.416 2.849 -8.576 1.00 0.00 H new ATOM 0 HD12 LEU A 327 6.626 4.427 -8.343 1.00 0.00 H new ATOM 0 HD13 LEU A 327 6.977 3.841 -9.986 1.00 0.00 H new ATOM 0 HD21 LEU A 327 9.763 2.725 -9.313 1.00 0.00 H new ATOM 0 HD22 LEU A 327 9.410 3.712 -10.751 1.00 0.00 H new ATOM 0 HD23 LEU A 327 10.690 4.212 -9.621 1.00 0.00 H new ATOM 541 N ARG A 328 10.094 8.170 -11.356 1.00 0.00 N ATOM 542 CA ARG A 328 9.929 9.374 -12.150 1.00 0.00 C ATOM 543 C ARG A 328 8.514 9.442 -12.694 1.00 0.00 C ATOM 544 O ARG A 328 7.899 10.508 -12.731 1.00 0.00 O ATOM 545 CB ARG A 328 10.945 9.421 -13.299 1.00 0.00 C ATOM 546 CG ARG A 328 12.318 9.951 -12.899 1.00 0.00 C ATOM 547 CD ARG A 328 13.006 9.077 -11.867 1.00 0.00 C ATOM 548 NE ARG A 328 14.307 9.622 -11.478 1.00 0.00 N ATOM 549 CZ ARG A 328 15.140 9.049 -10.614 1.00 0.00 C ATOM 550 NH1 ARG A 328 14.803 7.921 -9.995 1.00 0.00 N ATOM 551 NH2 ARG A 328 16.310 9.616 -10.349 1.00 0.00 N ATOM 0 H ARG A 328 10.530 7.395 -11.855 1.00 0.00 H new ATOM 0 HA ARG A 328 10.108 10.237 -11.509 1.00 0.00 H new ATOM 0 HB2 ARG A 328 11.061 8.417 -13.708 1.00 0.00 H new ATOM 0 HB3 ARG A 328 10.545 10.046 -14.097 1.00 0.00 H new ATOM 0 HG2 ARG A 328 12.948 10.023 -13.786 1.00 0.00 H new ATOM 0 HG3 ARG A 328 12.211 10.960 -12.501 1.00 0.00 H new ATOM 0 HD2 ARG A 328 12.371 8.986 -10.986 1.00 0.00 H new ATOM 0 HD3 ARG A 328 13.138 8.073 -12.270 1.00 0.00 H new ATOM 0 HE ARG A 328 14.596 10.505 -11.900 1.00 0.00 H new ATOM 0 HH11 ARG A 328 13.899 7.488 -10.181 1.00 0.00 H new ATOM 0 HH12 ARG A 328 15.449 7.489 -9.334 1.00 0.00 H new ATOM 0 HH21 ARG A 328 16.569 10.490 -10.808 1.00 0.00 H new ATOM 0 HH22 ARG A 328 16.950 9.178 -9.687 1.00 0.00 H new ATOM 565 N GLU A 329 7.998 8.293 -13.102 1.00 0.00 N ATOM 566 CA GLU A 329 6.640 8.188 -13.597 1.00 0.00 C ATOM 567 C GLU A 329 5.984 6.911 -13.101 1.00 0.00 C ATOM 568 O GLU A 329 6.639 6.052 -12.503 1.00 0.00 O ATOM 569 CB GLU A 329 6.607 8.258 -15.135 1.00 0.00 C ATOM 570 CG GLU A 329 7.844 7.707 -15.825 1.00 0.00 C ATOM 571 CD GLU A 329 8.037 6.218 -15.627 1.00 0.00 C ATOM 572 OE1 GLU A 329 7.383 5.433 -16.346 1.00 0.00 O ATOM 573 OE2 GLU A 329 8.859 5.825 -14.776 1.00 0.00 O ATOM 0 H GLU A 329 8.510 7.411 -13.098 1.00 0.00 H new ATOM 0 HA GLU A 329 6.073 9.035 -13.210 1.00 0.00 H new ATOM 0 HB2 GLU A 329 5.735 7.709 -15.491 1.00 0.00 H new ATOM 0 HB3 GLU A 329 6.474 9.298 -15.435 1.00 0.00 H new ATOM 0 HG2 GLU A 329 7.778 7.917 -16.892 1.00 0.00 H new ATOM 0 HG3 GLU A 329 8.723 8.232 -15.450 1.00 0.00 H new ATOM 580 N ILE A 330 4.683 6.815 -13.321 1.00 0.00 N ATOM 581 CA ILE A 330 3.898 5.676 -12.857 1.00 0.00 C ATOM 582 C ILE A 330 3.938 4.529 -13.863 1.00 0.00 C ATOM 583 O ILE A 330 3.408 4.646 -14.972 1.00 0.00 O ATOM 584 CB ILE A 330 2.428 6.076 -12.588 1.00 0.00 C ATOM 585 CG1 ILE A 330 2.372 7.223 -11.574 1.00 0.00 C ATOM 586 CG2 ILE A 330 1.634 4.879 -12.072 1.00 0.00 C ATOM 587 CD1 ILE A 330 0.978 7.749 -11.314 1.00 0.00 C ATOM 0 H ILE A 330 4.141 7.518 -13.823 1.00 0.00 H new ATOM 0 HA ILE A 330 4.347 5.341 -11.922 1.00 0.00 H new ATOM 0 HB ILE A 330 1.982 6.410 -13.525 1.00 0.00 H new ATOM 0 HG12 ILE A 330 2.802 6.882 -10.632 1.00 0.00 H new ATOM 0 HG13 ILE A 330 2.997 8.041 -11.932 1.00 0.00 H new ATOM 0 HG21 ILE A 330 0.602 5.179 -11.888 1.00 0.00 H new ATOM 0 HG22 ILE A 330 1.653 4.082 -12.815 1.00 0.00 H new ATOM 0 HG23 ILE A 330 2.079 4.520 -11.144 1.00 0.00 H new ATOM 0 HD11 ILE A 330 1.025 8.558 -10.585 1.00 0.00 H new ATOM 0 HD12 ILE A 330 0.551 8.122 -12.245 1.00 0.00 H new ATOM 0 HD13 ILE A 330 0.353 6.946 -10.924 1.00 0.00 H new ATOM 599 N PRO A 331 4.567 3.402 -13.482 1.00 0.00 N ATOM 600 CA PRO A 331 4.675 2.218 -14.334 1.00 0.00 C ATOM 601 C PRO A 331 3.334 1.523 -14.560 1.00 0.00 C ATOM 602 O PRO A 331 2.527 1.378 -13.639 1.00 0.00 O ATOM 603 CB PRO A 331 5.625 1.295 -13.571 1.00 0.00 C ATOM 604 CG PRO A 331 5.518 1.727 -12.146 1.00 0.00 C ATOM 605 CD PRO A 331 5.240 3.205 -12.182 1.00 0.00 C ATOM 0 HA PRO A 331 5.028 2.484 -15.330 1.00 0.00 H new ATOM 0 HB2 PRO A 331 5.340 0.250 -13.689 1.00 0.00 H new ATOM 0 HB3 PRO A 331 6.647 1.390 -13.937 1.00 0.00 H new ATOM 0 HG2 PRO A 331 4.718 1.192 -11.635 1.00 0.00 H new ATOM 0 HG3 PRO A 331 6.440 1.516 -11.604 1.00 0.00 H new ATOM 0 HD2 PRO A 331 4.605 3.514 -11.351 1.00 0.00 H new ATOM 0 HD3 PRO A 331 6.159 3.787 -12.114 1.00 0.00 H new ATOM 613 N SER A 332 3.113 1.096 -15.794 1.00 0.00 N ATOM 614 CA SER A 332 1.901 0.389 -16.160 1.00 0.00 C ATOM 615 C SER A 332 2.103 -1.119 -16.037 1.00 0.00 C ATOM 616 O SER A 332 2.981 -1.693 -16.683 1.00 0.00 O ATOM 617 CB SER A 332 1.505 0.770 -17.587 1.00 0.00 C ATOM 618 OG SER A 332 2.653 0.887 -18.416 1.00 0.00 O ATOM 0 H SER A 332 3.767 1.230 -16.565 1.00 0.00 H new ATOM 0 HA SER A 332 1.098 0.674 -15.480 1.00 0.00 H new ATOM 0 HB2 SER A 332 0.831 0.017 -17.995 1.00 0.00 H new ATOM 0 HB3 SER A 332 0.960 1.714 -17.578 1.00 0.00 H new ATOM 0 HG SER A 332 2.377 1.130 -19.325 1.00 0.00 H new ATOM 624 N GLY A 333 1.304 -1.754 -15.194 1.00 0.00 N ATOM 625 CA GLY A 333 1.414 -3.183 -15.006 1.00 0.00 C ATOM 626 C GLY A 333 1.393 -3.564 -13.546 1.00 0.00 C ATOM 627 O GLY A 333 0.818 -2.851 -12.719 1.00 0.00 O ATOM 0 H GLY A 333 0.579 -1.303 -14.636 1.00 0.00 H new ATOM 0 HA2 GLY A 333 0.593 -3.681 -15.523 1.00 0.00 H new ATOM 0 HA3 GLY A 333 2.339 -3.538 -15.460 1.00 0.00 H new ATOM 631 N THR A 334 2.035 -4.674 -13.225 1.00 0.00 N ATOM 632 CA THR A 334 2.080 -5.161 -11.861 1.00 0.00 C ATOM 633 C THR A 334 3.316 -4.640 -11.139 1.00 0.00 C ATOM 634 O THR A 334 4.418 -5.166 -11.299 1.00 0.00 O ATOM 635 CB THR A 334 2.053 -6.695 -11.819 1.00 0.00 C ATOM 636 OG1 THR A 334 2.859 -7.228 -12.883 1.00 0.00 O ATOM 637 CG2 THR A 334 0.630 -7.215 -11.940 1.00 0.00 C ATOM 0 H THR A 334 2.535 -5.257 -13.897 1.00 0.00 H new ATOM 0 HA THR A 334 1.193 -4.787 -11.349 1.00 0.00 H new ATOM 0 HB THR A 334 2.458 -7.019 -10.860 1.00 0.00 H new ATOM 0 HG1 THR A 334 3.743 -6.805 -12.867 1.00 0.00 H new ATOM 0 HG21 THR A 334 0.637 -8.305 -11.908 1.00 0.00 H new ATOM 0 HG22 THR A 334 0.031 -6.831 -11.114 1.00 0.00 H new ATOM 0 HG23 THR A 334 0.200 -6.883 -12.885 1.00 0.00 H new ATOM 645 N TRP A 335 3.118 -3.602 -10.344 1.00 0.00 N ATOM 646 CA TRP A 335 4.214 -2.956 -9.640 1.00 0.00 C ATOM 647 C TRP A 335 4.463 -3.630 -8.302 1.00 0.00 C ATOM 648 O TRP A 335 3.522 -3.976 -7.583 1.00 0.00 O ATOM 649 CB TRP A 335 3.915 -1.469 -9.444 1.00 0.00 C ATOM 650 CG TRP A 335 5.038 -0.722 -8.786 1.00 0.00 C ATOM 651 CD1 TRP A 335 6.251 -0.422 -9.340 1.00 0.00 C ATOM 652 CD2 TRP A 335 5.055 -0.183 -7.458 1.00 0.00 C ATOM 653 NE1 TRP A 335 7.024 0.262 -8.431 1.00 0.00 N ATOM 654 CE2 TRP A 335 6.310 0.424 -7.276 1.00 0.00 C ATOM 655 CE3 TRP A 335 4.132 -0.154 -6.405 1.00 0.00 C ATOM 656 CZ2 TRP A 335 6.666 1.050 -6.082 1.00 0.00 C ATOM 657 CZ3 TRP A 335 4.486 0.472 -5.227 1.00 0.00 C ATOM 658 CH2 TRP A 335 5.744 1.062 -5.069 1.00 0.00 C ATOM 0 H TRP A 335 2.203 -3.186 -10.169 1.00 0.00 H new ATOM 0 HA TRP A 335 5.117 -3.053 -10.243 1.00 0.00 H new ATOM 0 HB2 TRP A 335 3.705 -1.016 -10.413 1.00 0.00 H new ATOM 0 HB3 TRP A 335 3.014 -1.363 -8.840 1.00 0.00 H new ATOM 0 HD1 TRP A 335 6.557 -0.683 -10.342 1.00 0.00 H new ATOM 0 HE1 TRP A 335 7.975 0.594 -8.592 1.00 0.00 H new ATOM 0 HE3 TRP A 335 3.161 -0.613 -6.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 335 7.636 1.510 -5.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 335 3.778 0.507 -4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 335 5.993 1.536 -4.131 1.00 0.00 H new ATOM 669 N ARG A 336 5.734 -3.812 -7.964 1.00 0.00 N ATOM 670 CA ARG A 336 6.121 -4.451 -6.712 1.00 0.00 C ATOM 671 C ARG A 336 7.047 -3.529 -5.933 1.00 0.00 C ATOM 672 O ARG A 336 8.104 -3.133 -6.418 1.00 0.00 O ATOM 673 CB ARG A 336 6.814 -5.790 -6.978 1.00 0.00 C ATOM 674 CG ARG A 336 5.870 -6.910 -7.384 1.00 0.00 C ATOM 675 CD ARG A 336 6.635 -8.192 -7.673 1.00 0.00 C ATOM 676 NE ARG A 336 5.758 -9.356 -7.797 1.00 0.00 N ATOM 677 CZ ARG A 336 6.067 -10.452 -8.494 1.00 0.00 C ATOM 678 NH1 ARG A 336 7.171 -10.487 -9.231 1.00 0.00 N ATOM 679 NH2 ARG A 336 5.262 -11.506 -8.463 1.00 0.00 N ATOM 0 H ARG A 336 6.521 -3.523 -8.546 1.00 0.00 H new ATOM 0 HA ARG A 336 5.223 -4.643 -6.125 1.00 0.00 H new ATOM 0 HB2 ARG A 336 7.556 -5.652 -7.764 1.00 0.00 H new ATOM 0 HB3 ARG A 336 7.353 -6.092 -6.080 1.00 0.00 H new ATOM 0 HG2 ARG A 336 5.146 -7.086 -6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 336 5.306 -6.612 -8.268 1.00 0.00 H new ATOM 0 HD2 ARG A 336 7.204 -8.071 -8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 336 7.356 -8.368 -6.874 1.00 0.00 H new ATOM 0 HE ARG A 336 4.856 -9.329 -7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 336 7.787 -9.675 -9.266 1.00 0.00 H new ATOM 0 HH12 ARG A 336 7.403 -11.326 -9.762 1.00 0.00 H new ATOM 0 HH21 ARG A 336 4.407 -11.479 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 336 5.498 -12.344 -8.995 1.00 0.00 H new ATOM 693 N CYS A 337 6.644 -3.183 -4.724 1.00 0.00 N ATOM 694 CA CYS A 337 7.430 -2.283 -3.890 1.00 0.00 C ATOM 695 C CYS A 337 8.580 -3.023 -3.205 1.00 0.00 C ATOM 696 O CYS A 337 8.784 -4.216 -3.446 1.00 0.00 O ATOM 697 CB CYS A 337 6.538 -1.604 -2.853 1.00 0.00 C ATOM 698 SG CYS A 337 5.698 -2.764 -1.722 1.00 0.00 S ATOM 0 H CYS A 337 5.778 -3.510 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 337 7.863 -1.519 -4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 337 7.143 -0.913 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 337 5.786 -1.008 -3.370 1.00 0.00 H new ATOM 0 HG CYS A 337 4.826 -3.463 -2.386 1.00 0.00 H new ATOM 703 N SER A 338 9.306 -2.324 -2.342 1.00 0.00 N ATOM 704 CA SER A 338 10.472 -2.900 -1.677 1.00 0.00 C ATOM 705 C SER A 338 10.055 -4.108 -0.832 1.00 0.00 C ATOM 706 O SER A 338 10.779 -5.103 -0.754 1.00 0.00 O ATOM 707 CB SER A 338 11.155 -1.841 -0.806 1.00 0.00 C ATOM 708 OG SER A 338 12.484 -2.215 -0.476 1.00 0.00 O ATOM 0 H SER A 338 9.109 -1.357 -2.085 1.00 0.00 H new ATOM 0 HA SER A 338 11.182 -3.238 -2.432 1.00 0.00 H new ATOM 0 HB2 SER A 338 11.165 -0.887 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 338 10.580 -1.694 0.108 1.00 0.00 H new ATOM 0 HG SER A 338 12.892 -1.518 0.079 1.00 0.00 H new ATOM 714 N SER A 339 8.873 -4.017 -0.227 1.00 0.00 N ATOM 715 CA SER A 339 8.308 -5.117 0.541 1.00 0.00 C ATOM 716 C SER A 339 8.261 -6.401 -0.296 1.00 0.00 C ATOM 717 O SER A 339 8.658 -7.469 0.175 1.00 0.00 O ATOM 718 CB SER A 339 6.907 -4.734 1.006 1.00 0.00 C ATOM 719 OG SER A 339 6.898 -3.412 1.515 1.00 0.00 O ATOM 0 H SER A 339 8.286 -3.184 -0.256 1.00 0.00 H new ATOM 0 HA SER A 339 8.941 -5.308 1.408 1.00 0.00 H new ATOM 0 HB2 SER A 339 6.207 -4.815 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 339 6.570 -5.429 1.775 1.00 0.00 H new ATOM 0 HG SER A 339 6.562 -2.799 0.828 1.00 0.00 H new ATOM 725 N CYS A 340 7.791 -6.289 -1.533 1.00 0.00 N ATOM 726 CA CYS A 340 7.734 -7.435 -2.437 1.00 0.00 C ATOM 727 C CYS A 340 9.130 -7.889 -2.853 1.00 0.00 C ATOM 728 O CYS A 340 9.376 -9.083 -3.021 1.00 0.00 O ATOM 729 CB CYS A 340 6.912 -7.106 -3.683 1.00 0.00 C ATOM 730 SG CYS A 340 5.139 -6.846 -3.365 1.00 0.00 S ATOM 0 H CYS A 340 7.444 -5.418 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 340 7.252 -8.248 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 340 7.321 -6.209 -4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 340 7.025 -7.917 -4.403 1.00 0.00 H new ATOM 0 HG CYS A 340 4.717 -5.834 -4.063 1.00 0.00 H new ATOM 735 N LEU A 341 10.044 -6.935 -3.009 1.00 0.00 N ATOM 736 CA LEU A 341 11.419 -7.249 -3.396 1.00 0.00 C ATOM 737 C LEU A 341 12.081 -8.129 -2.345 1.00 0.00 C ATOM 738 O LEU A 341 12.849 -9.040 -2.664 1.00 0.00 O ATOM 739 CB LEU A 341 12.227 -5.964 -3.594 1.00 0.00 C ATOM 740 CG LEU A 341 11.693 -5.021 -4.679 1.00 0.00 C ATOM 741 CD1 LEU A 341 12.549 -3.769 -4.757 1.00 0.00 C ATOM 742 CD2 LEU A 341 11.645 -5.722 -6.026 1.00 0.00 C ATOM 0 H LEU A 341 9.860 -5.941 -2.874 1.00 0.00 H new ATOM 0 HA LEU A 341 11.393 -7.793 -4.340 1.00 0.00 H new ATOM 0 HB2 LEU A 341 12.258 -5.424 -2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 341 13.254 -6.233 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 341 10.677 -4.730 -4.413 1.00 0.00 H new ATOM 0 HD11 LEU A 341 12.158 -3.109 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 341 12.529 -3.254 -3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 341 13.575 -4.045 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 341 11.263 -5.034 -6.781 1.00 0.00 H new ATOM 0 HD22 LEU A 341 12.648 -6.045 -6.304 1.00 0.00 H new ATOM 0 HD23 LEU A 341 10.989 -6.590 -5.961 1.00 0.00 H new