USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 327 CYS SG : rot -47:sc= -6.89! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -1.13! USER MOD Set 1.3: A 353 CYS SG : rot 149:sc= -2.39! USER MOD Set 2.1: A 312 CYS SG : rot -145:sc= 0.924 USER MOD Set 2.2: A 315 CYS SG : rot 125:sc= 0.251 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -2.95 K(o=-4,f=-5.3) USER MOD Set 2.4: A 338 CYS SG : rot 54:sc= -2.26! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.865 X(o=-0.87,f=-1.1) USER MOD Single : A 333 SER OG : rot 160:sc= -0.0602 USER MOD Single : A 334 TYR OH : rot 49:sc= 0.734 USER MOD Single : A 336 THR OG1 : rot -169:sc= -1.88 USER MOD Single : A 344 HIS : no HD1:sc= -0.388 K(o=-0.39,f=-1.4) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0564) USER MOD Single : B 367 GLN : amide:sc= -0.257 K(o=-0.26,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.503 -3.518 -4.410 1.00 0.00 N ATOM 82 CA VAL A 311 5.548 -2.035 -4.320 1.00 0.00 C ATOM 83 C VAL A 311 4.221 -1.461 -4.827 1.00 0.00 C ATOM 84 O VAL A 311 3.386 -2.178 -5.341 1.00 0.00 O ATOM 85 CB VAL A 311 6.703 -1.521 -5.176 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.032 -1.857 -4.498 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.656 -2.205 -6.543 1.00 0.00 C ATOM 0 HA VAL A 311 5.700 -1.724 -3.286 1.00 0.00 H new ATOM 0 HB VAL A 311 6.615 -0.441 -5.295 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.856 -1.490 -5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.070 -1.384 -3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.119 -2.937 -4.383 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.478 -1.842 -7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.748 -3.283 -6.414 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.709 -1.977 -7.031 1.00 0.00 H new ATOM 97 N CYS A 312 4.008 -0.182 -4.674 1.00 0.00 N ATOM 98 CA CYS A 312 2.726 0.412 -5.132 1.00 0.00 C ATOM 99 C CYS A 312 2.470 -0.038 -6.565 1.00 0.00 C ATOM 100 O CYS A 312 3.176 0.328 -7.485 1.00 0.00 O ATOM 101 CB CYS A 312 2.826 1.937 -5.069 1.00 0.00 C ATOM 102 SG CYS A 312 1.449 2.700 -5.968 1.00 0.00 S ATOM 0 H CYS A 312 4.666 0.473 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 312 1.905 0.086 -4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.816 2.266 -4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.774 2.263 -5.498 1.00 0.00 H new ATOM 0 HG CYS A 312 1.859 3.790 -6.546 1.00 0.00 H new ATOM 107 N LEU A 313 1.466 -0.843 -6.755 1.00 0.00 N ATOM 108 CA LEU A 313 1.156 -1.344 -8.117 1.00 0.00 C ATOM 109 C LEU A 313 0.990 -0.163 -9.071 1.00 0.00 C ATOM 110 O LEU A 313 1.414 -0.206 -10.208 1.00 0.00 O ATOM 111 CB LEU A 313 -0.140 -2.154 -8.054 1.00 0.00 C ATOM 112 CG LEU A 313 0.133 -3.595 -8.486 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.165 -4.222 -7.547 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.168 -4.398 -8.421 1.00 0.00 C ATOM 0 H LEU A 313 0.843 -1.177 -6.020 1.00 0.00 H new ATOM 0 HA LEU A 313 1.967 -1.975 -8.480 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.542 -2.138 -7.041 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.893 -1.706 -8.703 1.00 0.00 H new ATOM 0 HG LEU A 313 0.518 -3.604 -9.506 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.360 -5.249 -7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.091 -3.649 -7.589 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.780 -4.215 -6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.977 -5.426 -8.728 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.550 -4.390 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.905 -3.951 -9.088 1.00 0.00 H new ATOM 126 N LEU A 314 0.370 0.891 -8.620 1.00 0.00 N ATOM 127 CA LEU A 314 0.172 2.071 -9.502 1.00 0.00 C ATOM 128 C LEU A 314 1.524 2.729 -9.824 1.00 0.00 C ATOM 129 O LEU A 314 1.795 3.067 -10.959 1.00 0.00 O ATOM 130 CB LEU A 314 -0.767 3.056 -8.798 1.00 0.00 C ATOM 131 CG LEU A 314 -2.054 2.327 -8.400 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.060 3.313 -7.805 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.666 1.675 -9.634 1.00 0.00 C ATOM 0 H LEU A 314 -0.008 0.985 -7.677 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.275 1.761 -10.446 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.282 3.471 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.998 3.892 -9.458 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.814 1.568 -7.655 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.970 2.781 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.629 3.783 -6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.299 4.079 -8.543 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.582 1.155 -9.354 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.895 2.441 -10.375 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.959 0.962 -10.057 1.00 0.00 H new ATOM 145 N CYS A 315 2.384 2.898 -8.852 1.00 0.00 N ATOM 146 CA CYS A 315 3.718 3.515 -9.141 1.00 0.00 C ATOM 147 C CYS A 315 4.735 2.413 -9.412 1.00 0.00 C ATOM 148 O CYS A 315 5.201 2.234 -10.519 1.00 0.00 O ATOM 149 CB CYS A 315 4.225 4.332 -7.949 1.00 0.00 C ATOM 150 SG CYS A 315 3.057 5.640 -7.538 1.00 0.00 S ATOM 0 H CYS A 315 2.224 2.639 -7.879 1.00 0.00 H new ATOM 0 HA CYS A 315 3.601 4.170 -10.005 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.367 3.679 -7.088 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.197 4.765 -8.185 1.00 0.00 H new ATOM 0 HG CYS A 315 2.718 5.542 -6.287 1.00 0.00 H new ATOM 155 N GLY A 316 5.096 1.693 -8.387 1.00 0.00 N ATOM 156 CA GLY A 316 6.104 0.616 -8.541 1.00 0.00 C ATOM 157 C GLY A 316 7.377 1.037 -7.808 1.00 0.00 C ATOM 158 O GLY A 316 8.342 0.302 -7.739 1.00 0.00 O ATOM 0 H GLY A 316 4.730 1.808 -7.442 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.724 -0.320 -8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.314 0.442 -9.596 1.00 0.00 H new ATOM 162 N SER A 317 7.373 2.215 -7.242 1.00 0.00 N ATOM 163 CA SER A 317 8.566 2.689 -6.491 1.00 0.00 C ATOM 164 C SER A 317 8.470 2.182 -5.055 1.00 0.00 C ATOM 165 O SER A 317 9.463 1.911 -4.413 1.00 0.00 O ATOM 166 CB SER A 317 8.601 4.218 -6.495 1.00 0.00 C ATOM 167 OG SER A 317 8.584 4.685 -7.837 1.00 0.00 O ATOM 0 H SER A 317 6.591 2.869 -7.269 1.00 0.00 H new ATOM 0 HA SER A 317 9.475 2.312 -6.959 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.745 4.614 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.496 4.574 -5.985 1.00 0.00 H new ATOM 0 HG SER A 317 8.605 5.665 -7.843 1.00 0.00 H new ATOM 173 N GLY A 318 7.269 2.043 -4.558 1.00 0.00 N ATOM 174 CA GLY A 318 7.061 1.539 -3.167 1.00 0.00 C ATOM 175 C GLY A 318 8.168 2.033 -2.232 1.00 0.00 C ATOM 176 O GLY A 318 8.494 1.387 -1.256 1.00 0.00 O ATOM 0 H GLY A 318 6.411 2.260 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.092 1.873 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.043 0.449 -3.170 1.00 0.00 H new ATOM 180 N ASN A 319 8.753 3.166 -2.510 1.00 0.00 N ATOM 181 CA ASN A 319 9.830 3.667 -1.623 1.00 0.00 C ATOM 182 C ASN A 319 9.235 4.499 -0.488 1.00 0.00 C ATOM 183 O ASN A 319 9.833 4.643 0.560 1.00 0.00 O ATOM 184 CB ASN A 319 10.783 4.534 -2.441 1.00 0.00 C ATOM 185 CG ASN A 319 10.195 5.937 -2.591 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.400 6.788 -1.748 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.466 6.217 -3.636 1.00 0.00 N ATOM 0 H ASN A 319 8.531 3.760 -3.309 1.00 0.00 H new ATOM 0 HA ASN A 319 10.367 2.820 -1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.755 4.586 -1.951 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.944 4.089 -3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.068 7.150 -3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.294 5.503 -4.344 1.00 0.00 H new ATOM 194 N ASP A 320 8.061 5.037 -0.678 1.00 0.00 N ATOM 195 CA ASP A 320 7.432 5.857 0.399 1.00 0.00 C ATOM 196 C ASP A 320 6.937 4.930 1.512 1.00 0.00 C ATOM 197 O ASP A 320 5.788 4.530 1.540 1.00 0.00 O ATOM 198 CB ASP A 320 6.258 6.644 -0.181 1.00 0.00 C ATOM 199 CG ASP A 320 6.776 7.643 -1.217 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.974 7.874 -1.243 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.965 8.161 -1.968 1.00 0.00 O ATOM 0 H ASP A 320 7.510 4.945 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 320 8.163 6.555 0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.543 5.963 -0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.730 7.170 0.615 1.00 0.00 H new ATOM 206 N GLU A 321 7.806 4.573 2.412 1.00 0.00 N ATOM 207 CA GLU A 321 7.422 3.652 3.520 1.00 0.00 C ATOM 208 C GLU A 321 6.213 4.157 4.305 1.00 0.00 C ATOM 209 O GLU A 321 5.329 3.399 4.651 1.00 0.00 O ATOM 210 CB GLU A 321 8.594 3.510 4.480 1.00 0.00 C ATOM 211 CG GLU A 321 8.221 2.488 5.551 1.00 0.00 C ATOM 212 CD GLU A 321 9.422 2.229 6.462 1.00 0.00 C ATOM 213 OE1 GLU A 321 10.437 2.878 6.269 1.00 0.00 O ATOM 214 OE2 GLU A 321 9.307 1.386 7.337 1.00 0.00 O ATOM 0 H GLU A 321 8.778 4.882 2.429 1.00 0.00 H new ATOM 0 HA GLU A 321 7.158 2.695 3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.486 3.188 3.943 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.827 4.471 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 321 7.380 2.855 6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 321 7.901 1.557 5.083 1.00 0.00 H new ATOM 221 N ASP A 322 6.182 5.412 4.622 1.00 0.00 N ATOM 222 CA ASP A 322 5.048 5.944 5.424 1.00 0.00 C ATOM 223 C ASP A 322 3.758 5.946 4.609 1.00 0.00 C ATOM 224 O ASP A 322 2.677 5.991 5.161 1.00 0.00 O ATOM 225 CB ASP A 322 5.368 7.375 5.857 1.00 0.00 C ATOM 226 CG ASP A 322 6.548 7.365 6.829 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.889 6.294 7.305 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.092 8.427 7.083 1.00 0.00 O ATOM 0 H ASP A 322 6.892 6.097 4.362 1.00 0.00 H new ATOM 0 HA ASP A 322 4.909 5.305 6.296 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.607 7.985 4.986 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.496 7.826 6.332 1.00 0.00 H new ATOM 233 N ARG A 323 3.853 5.943 3.307 1.00 0.00 N ATOM 234 CA ARG A 323 2.615 5.997 2.483 1.00 0.00 C ATOM 235 C ARG A 323 2.303 4.663 1.807 1.00 0.00 C ATOM 236 O ARG A 323 1.171 4.420 1.436 1.00 0.00 O ATOM 237 CB ARG A 323 2.794 7.069 1.420 1.00 0.00 C ATOM 238 CG ARG A 323 3.173 8.393 2.091 1.00 0.00 C ATOM 239 CD ARG A 323 2.087 8.792 3.092 1.00 0.00 C ATOM 240 NE ARG A 323 2.136 10.264 3.317 1.00 0.00 N ATOM 241 CZ ARG A 323 2.974 10.765 4.182 1.00 0.00 C ATOM 242 NH1 ARG A 323 3.770 9.977 4.851 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.017 12.055 4.379 1.00 0.00 N ATOM 0 H ARG A 323 4.727 5.906 2.783 1.00 0.00 H new ATOM 0 HA ARG A 323 1.778 6.226 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.570 6.771 0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.873 7.188 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.132 8.293 2.600 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.292 9.173 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.106 8.503 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.234 8.264 4.034 1.00 0.00 H new ATOM 0 HE ARG A 323 1.514 10.880 2.794 1.00 0.00 H new ATOM 0 HH11 ARG A 323 3.737 8.969 4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.425 10.369 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.395 12.672 3.856 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.673 12.446 5.056 1.00 0.00 H new ATOM 257 N LEU A 324 3.257 3.797 1.606 1.00 0.00 N ATOM 258 CA LEU A 324 2.909 2.529 0.919 1.00 0.00 C ATOM 259 C LEU A 324 2.150 1.615 1.880 1.00 0.00 C ATOM 260 O LEU A 324 2.712 1.089 2.815 1.00 0.00 O ATOM 261 CB LEU A 324 4.186 1.841 0.448 1.00 0.00 C ATOM 262 CG LEU A 324 3.811 0.634 -0.402 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.177 1.105 -1.703 1.00 0.00 C ATOM 264 CD2 LEU A 324 5.059 -0.189 -0.727 1.00 0.00 C ATOM 0 H LEU A 324 4.233 3.908 1.879 1.00 0.00 H new ATOM 0 HA LEU A 324 2.276 2.743 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.796 2.534 -0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.784 1.528 1.304 1.00 0.00 H new ATOM 0 HG LEU A 324 3.105 0.017 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.909 0.241 -2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 324 2.281 1.685 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 324 3.886 1.727 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 324 4.779 -1.049 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 324 5.769 0.429 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 324 5.519 -0.533 0.199 1.00 0.00 H new ATOM 276 N LEU A 325 0.875 1.416 1.647 1.00 0.00 N ATOM 277 CA LEU A 325 0.082 0.527 2.546 1.00 0.00 C ATOM 278 C LEU A 325 -0.190 -0.794 1.823 1.00 0.00 C ATOM 279 O LEU A 325 -0.585 -0.814 0.675 1.00 0.00 O ATOM 280 CB LEU A 325 -1.253 1.180 2.937 1.00 0.00 C ATOM 281 CG LEU A 325 -1.447 2.514 2.215 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.910 2.243 0.790 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.519 3.327 2.941 1.00 0.00 C ATOM 0 H LEU A 325 0.353 1.830 0.875 1.00 0.00 H new ATOM 0 HA LEU A 325 0.654 0.352 3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.075 0.508 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.281 1.339 4.015 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.508 3.068 2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.051 3.189 0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.158 1.649 0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.853 1.696 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.661 4.279 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.457 2.772 2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.204 3.510 3.968 1.00 0.00 H new ATOM 295 N LEU A 326 0.034 -1.899 2.480 1.00 0.00 N ATOM 296 CA LEU A 326 -0.193 -3.217 1.827 1.00 0.00 C ATOM 297 C LEU A 326 -1.584 -3.747 2.187 1.00 0.00 C ATOM 298 O LEU A 326 -1.918 -3.899 3.348 1.00 0.00 O ATOM 299 CB LEU A 326 0.926 -4.168 2.305 1.00 0.00 C ATOM 300 CG LEU A 326 0.424 -5.603 2.564 1.00 0.00 C ATOM 301 CD1 LEU A 326 -0.002 -6.265 1.253 1.00 0.00 C ATOM 302 CD2 LEU A 326 1.564 -6.418 3.177 1.00 0.00 C ATOM 0 H LEU A 326 0.365 -1.945 3.444 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.159 -3.133 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.717 -4.195 1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 326 1.366 -3.772 3.220 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.432 -5.565 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 326 -0.354 -7.277 1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 326 -0.805 -5.686 0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 326 0.848 -6.305 0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 326 1.223 -7.436 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 326 2.408 -6.440 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 326 1.875 -5.960 4.116 1.00 0.00 H new ATOM 314 N CYS A 327 -2.397 -4.043 1.192 1.00 0.00 N ATOM 315 CA CYS A 327 -3.761 -4.586 1.477 1.00 0.00 C ATOM 316 C CYS A 327 -3.653 -6.100 1.615 1.00 0.00 C ATOM 317 O CYS A 327 -3.174 -6.786 0.729 1.00 0.00 O ATOM 318 CB CYS A 327 -4.735 -4.230 0.347 1.00 0.00 C ATOM 319 SG CYS A 327 -5.549 -5.734 -0.276 1.00 0.00 S ATOM 0 H CYS A 327 -2.172 -3.931 0.203 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.144 -4.148 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.484 -3.526 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.199 -3.735 -0.463 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.658 -6.660 -0.472 1.00 0.00 H new ATOM 324 N ASP A 328 -4.070 -6.613 2.734 1.00 0.00 N ATOM 325 CA ASP A 328 -3.979 -8.078 2.984 1.00 0.00 C ATOM 326 C ASP A 328 -5.081 -8.833 2.239 1.00 0.00 C ATOM 327 O ASP A 328 -4.891 -9.950 1.802 1.00 0.00 O ATOM 328 CB ASP A 328 -4.118 -8.334 4.484 1.00 0.00 C ATOM 329 CG ASP A 328 -2.919 -7.733 5.219 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.959 -7.380 4.556 1.00 0.00 O ATOM 331 OD2 ASP A 328 -2.982 -7.636 6.433 1.00 0.00 O ATOM 0 H ASP A 328 -4.476 -6.073 3.498 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.014 -8.435 2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.043 -7.893 4.854 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.176 -9.405 4.677 1.00 0.00 H new ATOM 336 N GLY A 329 -6.238 -8.250 2.113 1.00 0.00 N ATOM 337 CA GLY A 329 -7.348 -8.959 1.422 1.00 0.00 C ATOM 338 C GLY A 329 -6.934 -9.334 -0.001 1.00 0.00 C ATOM 339 O GLY A 329 -6.940 -10.491 -0.372 1.00 0.00 O ATOM 0 H GLY A 329 -6.463 -7.317 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.617 -9.857 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.233 -8.324 1.395 1.00 0.00 H new ATOM 343 N CYS A 330 -6.588 -8.370 -0.804 1.00 0.00 N ATOM 344 CA CYS A 330 -6.192 -8.685 -2.204 1.00 0.00 C ATOM 345 C CYS A 330 -5.067 -7.752 -2.682 1.00 0.00 C ATOM 346 O CYS A 330 -3.956 -8.184 -2.913 1.00 0.00 O ATOM 347 CB CYS A 330 -7.414 -8.563 -3.116 1.00 0.00 C ATOM 348 SG CYS A 330 -7.985 -6.850 -3.184 1.00 0.00 S ATOM 0 H CYS A 330 -6.562 -7.381 -0.554 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.813 -9.706 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.163 -8.909 -4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.215 -9.205 -2.749 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.021 -6.769 -3.965 1.00 0.00 H new ATOM 353 N ASP A 331 -5.346 -6.484 -2.849 1.00 0.00 N ATOM 354 CA ASP A 331 -4.302 -5.540 -3.330 1.00 0.00 C ATOM 355 C ASP A 331 -2.979 -5.848 -2.636 1.00 0.00 C ATOM 356 O ASP A 331 -2.944 -6.276 -1.500 1.00 0.00 O ATOM 357 CB ASP A 331 -4.727 -4.102 -3.018 1.00 0.00 C ATOM 358 CG ASP A 331 -5.279 -3.423 -4.276 1.00 0.00 C ATOM 359 OD1 ASP A 331 -4.802 -3.726 -5.357 1.00 0.00 O ATOM 360 OD2 ASP A 331 -6.174 -2.606 -4.135 1.00 0.00 O ATOM 0 H ASP A 331 -6.258 -6.064 -2.671 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.179 -5.652 -4.407 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.485 -4.102 -2.235 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.875 -3.539 -2.637 1.00 0.00 H new ATOM 365 N ASP A 332 -1.893 -5.648 -3.322 1.00 0.00 N ATOM 366 CA ASP A 332 -0.571 -5.944 -2.724 1.00 0.00 C ATOM 367 C ASP A 332 0.017 -4.690 -2.082 1.00 0.00 C ATOM 368 O ASP A 332 0.157 -4.614 -0.880 1.00 0.00 O ATOM 369 CB ASP A 332 0.362 -6.428 -3.830 1.00 0.00 C ATOM 370 CG ASP A 332 -0.038 -7.839 -4.261 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.879 -8.422 -3.597 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.503 -8.312 -5.247 1.00 0.00 O ATOM 0 H ASP A 332 -1.866 -5.290 -4.277 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.684 -6.708 -1.955 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.314 -5.750 -4.682 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.393 -6.424 -3.477 1.00 0.00 H new ATOM 377 N SER A 333 0.357 -3.704 -2.867 1.00 0.00 N ATOM 378 CA SER A 333 0.940 -2.467 -2.280 1.00 0.00 C ATOM 379 C SER A 333 0.343 -1.240 -2.954 1.00 0.00 C ATOM 380 O SER A 333 0.111 -1.222 -4.146 1.00 0.00 O ATOM 381 CB SER A 333 2.453 -2.470 -2.479 1.00 0.00 C ATOM 382 OG SER A 333 3.085 -2.873 -1.272 1.00 0.00 O ATOM 0 H SER A 333 0.257 -3.702 -3.882 1.00 0.00 H new ATOM 0 HA SER A 333 0.712 -2.437 -1.215 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.723 -3.148 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.795 -1.476 -2.768 1.00 0.00 H new ATOM 0 HG SER A 333 3.994 -3.184 -1.467 1.00 0.00 H new ATOM 388 N TYR A 334 0.088 -0.215 -2.191 1.00 0.00 N ATOM 389 CA TYR A 334 -0.499 1.015 -2.772 1.00 0.00 C ATOM 390 C TYR A 334 -0.106 2.215 -1.914 1.00 0.00 C ATOM 391 O TYR A 334 0.256 2.075 -0.766 1.00 0.00 O ATOM 392 CB TYR A 334 -2.023 0.880 -2.798 1.00 0.00 C ATOM 393 CG TYR A 334 -2.422 -0.076 -3.894 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.375 -1.460 -3.678 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.820 0.426 -5.136 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.728 -2.341 -4.708 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.178 -0.454 -6.164 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.131 -1.837 -5.950 1.00 0.00 C ATOM 399 OH TYR A 334 -3.480 -2.704 -6.966 1.00 0.00 O ATOM 0 H TYR A 334 0.263 -0.180 -1.187 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.128 1.158 -3.787 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.384 0.518 -1.835 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.483 1.854 -2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.067 -1.847 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.851 1.493 -5.303 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.689 -3.408 -4.544 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.491 -0.066 -7.122 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.112 -3.371 -6.624 1.00 0.00 H new ATOM 409 N HIS A 335 -0.191 3.392 -2.457 1.00 0.00 N ATOM 410 CA HIS A 335 0.148 4.599 -1.663 1.00 0.00 C ATOM 411 C HIS A 335 -1.151 5.255 -1.205 1.00 0.00 C ATOM 412 O HIS A 335 -2.153 5.204 -1.890 1.00 0.00 O ATOM 413 CB HIS A 335 0.902 5.600 -2.529 1.00 0.00 C ATOM 414 CG HIS A 335 2.337 5.192 -2.691 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.902 4.967 -3.941 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.335 4.954 -1.776 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.184 4.603 -3.739 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.493 4.582 -2.442 1.00 0.00 N ATOM 0 H HIS A 335 -0.481 3.571 -3.418 1.00 0.00 H new ATOM 0 HA HIS A 335 0.767 4.310 -0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.427 5.671 -3.508 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.850 6.590 -2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.233 5.043 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.876 4.358 -4.531 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.393 4.342 -2.027 1.00 0.00 H new ATOM 426 N THR A 336 -1.149 5.877 -0.065 1.00 0.00 N ATOM 427 CA THR A 336 -2.394 6.536 0.403 1.00 0.00 C ATOM 428 C THR A 336 -2.875 7.524 -0.667 1.00 0.00 C ATOM 429 O THR A 336 -4.059 7.721 -0.851 1.00 0.00 O ATOM 430 CB THR A 336 -2.122 7.285 1.717 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.355 7.614 2.336 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.336 8.570 1.441 1.00 0.00 C ATOM 0 H THR A 336 -0.346 5.958 0.559 1.00 0.00 H new ATOM 0 HA THR A 336 -3.163 5.783 0.576 1.00 0.00 H new ATOM 0 HB THR A 336 -1.536 6.643 2.375 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.194 8.237 3.076 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.150 9.091 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.385 8.321 0.970 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.913 9.214 0.777 1.00 0.00 H new ATOM 440 N PHE A 337 -1.967 8.157 -1.368 1.00 0.00 N ATOM 441 CA PHE A 337 -2.380 9.142 -2.407 1.00 0.00 C ATOM 442 C PHE A 337 -2.693 8.450 -3.739 1.00 0.00 C ATOM 443 O PHE A 337 -3.380 8.998 -4.578 1.00 0.00 O ATOM 444 CB PHE A 337 -1.265 10.173 -2.612 1.00 0.00 C ATOM 445 CG PHE A 337 0.078 9.484 -2.721 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.521 8.992 -3.955 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.883 9.345 -1.584 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.769 8.360 -4.050 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.130 8.714 -1.679 1.00 0.00 C ATOM 450 CZ PHE A 337 2.573 8.223 -2.913 1.00 0.00 C ATOM 0 H PHE A 337 -0.960 8.033 -1.264 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.286 9.640 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.458 10.752 -3.515 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.254 10.876 -1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.098 9.099 -4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.542 9.725 -0.632 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.110 7.979 -5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.749 8.606 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.535 7.738 -2.987 1.00 0.00 H new ATOM 460 N CYS A 338 -2.200 7.264 -3.955 1.00 0.00 N ATOM 461 CA CYS A 338 -2.481 6.572 -5.242 1.00 0.00 C ATOM 462 C CYS A 338 -3.813 5.832 -5.153 1.00 0.00 C ATOM 463 O CYS A 338 -4.247 5.196 -6.093 1.00 0.00 O ATOM 464 CB CYS A 338 -1.372 5.569 -5.521 1.00 0.00 C ATOM 465 SG CYS A 338 0.169 6.447 -5.841 1.00 0.00 S ATOM 0 H CYS A 338 -1.617 6.745 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.530 7.308 -6.044 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.251 4.899 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.635 4.950 -6.379 1.00 0.00 H new ATOM 0 HG CYS A 338 0.414 7.265 -4.861 1.00 0.00 H new ATOM 470 N LEU A 339 -4.455 5.888 -4.023 1.00 0.00 N ATOM 471 CA LEU A 339 -5.742 5.164 -3.862 1.00 0.00 C ATOM 472 C LEU A 339 -6.928 6.116 -4.028 1.00 0.00 C ATOM 473 O LEU A 339 -7.340 6.446 -5.123 1.00 0.00 O ATOM 474 CB LEU A 339 -5.764 4.553 -2.464 1.00 0.00 C ATOM 475 CG LEU A 339 -5.062 3.203 -2.512 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.448 2.909 -1.152 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.072 2.115 -2.858 1.00 0.00 C ATOM 0 H LEU A 339 -4.143 6.406 -3.201 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.826 4.390 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.265 5.214 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.791 4.433 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.280 3.225 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.944 1.943 -1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.727 3.687 -0.903 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.233 2.886 -0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.569 1.149 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.854 2.090 -2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.516 2.327 -3.830 1.00 0.00 H new ATOM 489 N ILE A 340 -7.464 6.556 -2.932 1.00 0.00 N ATOM 490 CA ILE A 340 -8.617 7.492 -2.944 1.00 0.00 C ATOM 491 C ILE A 340 -8.154 8.715 -2.157 1.00 0.00 C ATOM 492 O ILE A 340 -7.076 8.663 -1.600 1.00 0.00 O ATOM 493 CB ILE A 340 -9.803 6.797 -2.256 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.884 7.238 -0.792 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.593 5.282 -2.304 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.880 6.347 -0.046 1.00 0.00 C ATOM 0 H ILE A 340 -7.142 6.299 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.935 7.782 -3.946 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.725 7.066 -2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.901 7.172 -0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.196 8.281 -0.732 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.431 4.783 -1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.530 4.956 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.668 5.026 -1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.938 6.660 0.996 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.864 6.436 -0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.548 5.310 -0.095 1.00 0.00 H new ATOM 508 N PRO A 341 -8.906 9.801 -2.084 1.00 0.00 N ATOM 509 CA PRO A 341 -8.475 10.989 -1.317 1.00 0.00 C ATOM 510 C PRO A 341 -7.484 10.566 -0.221 1.00 0.00 C ATOM 511 O PRO A 341 -7.836 9.816 0.669 1.00 0.00 O ATOM 512 CB PRO A 341 -9.797 11.486 -0.743 1.00 0.00 C ATOM 513 CG PRO A 341 -10.826 11.141 -1.787 1.00 0.00 C ATOM 514 CD PRO A 341 -10.219 10.051 -2.694 1.00 0.00 C ATOM 0 HA PRO A 341 -7.954 11.752 -1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.021 11.003 0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.768 12.559 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.743 10.783 -1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.090 12.023 -2.371 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.834 9.151 -2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.126 10.391 -3.725 1.00 0.00 H new ATOM 522 N PRO A 342 -6.231 10.953 -0.324 1.00 0.00 N ATOM 523 CA PRO A 342 -5.187 10.503 0.622 1.00 0.00 C ATOM 524 C PRO A 342 -5.708 10.239 2.031 1.00 0.00 C ATOM 525 O PRO A 342 -6.421 11.033 2.613 1.00 0.00 O ATOM 526 CB PRO A 342 -4.182 11.644 0.604 1.00 0.00 C ATOM 527 CG PRO A 342 -4.275 12.226 -0.774 1.00 0.00 C ATOM 528 CD PRO A 342 -5.661 11.868 -1.331 1.00 0.00 C ATOM 0 HA PRO A 342 -4.766 9.542 0.325 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.419 12.389 1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.174 11.285 0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.141 13.307 -0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.489 11.825 -1.414 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.280 12.756 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.586 11.389 -2.307 1.00 0.00 H new ATOM 536 N LEU A 343 -5.339 9.112 2.574 1.00 0.00 N ATOM 537 CA LEU A 343 -5.782 8.744 3.940 1.00 0.00 C ATOM 538 C LEU A 343 -4.973 9.555 4.953 1.00 0.00 C ATOM 539 O LEU A 343 -3.908 10.055 4.648 1.00 0.00 O ATOM 540 CB LEU A 343 -5.529 7.250 4.147 1.00 0.00 C ATOM 541 CG LEU A 343 -6.034 6.481 2.921 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.916 4.976 3.164 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.495 6.846 2.656 1.00 0.00 C ATOM 0 H LEU A 343 -4.740 8.423 2.119 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.843 8.956 4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.465 7.066 4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -6.040 6.903 5.045 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.429 6.750 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.277 4.437 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.873 4.717 3.345 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.514 4.700 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.854 6.299 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -8.099 6.582 3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.575 7.917 2.471 1.00 0.00 H new ATOM 555 N HIS A 344 -5.462 9.700 6.153 1.00 0.00 N ATOM 556 CA HIS A 344 -4.705 10.490 7.162 1.00 0.00 C ATOM 557 C HIS A 344 -3.351 9.831 7.409 1.00 0.00 C ATOM 558 O HIS A 344 -2.337 10.492 7.512 1.00 0.00 O ATOM 559 CB HIS A 344 -5.491 10.545 8.474 1.00 0.00 C ATOM 560 CG HIS A 344 -4.615 11.132 9.546 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.708 12.149 9.281 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.485 10.851 10.883 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.077 12.438 10.435 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.515 11.675 11.438 1.00 0.00 N ATOM 0 H HIS A 344 -6.347 9.309 6.477 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.557 11.503 6.789 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.390 11.149 8.349 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.817 9.545 8.760 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -5.050 10.104 11.421 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.312 13.193 10.536 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -3.203 11.693 12.409 1.00 0.00 H new ATOM 573 N ASP A 345 -3.324 8.534 7.494 1.00 0.00 N ATOM 574 CA ASP A 345 -2.034 7.835 7.720 1.00 0.00 C ATOM 575 C ASP A 345 -2.171 6.371 7.323 1.00 0.00 C ATOM 576 O ASP A 345 -3.237 5.909 6.974 1.00 0.00 O ATOM 577 CB ASP A 345 -1.638 7.924 9.194 1.00 0.00 C ATOM 578 CG ASP A 345 -2.705 7.243 10.052 1.00 0.00 C ATOM 579 OD1 ASP A 345 -3.522 6.531 9.494 1.00 0.00 O ATOM 580 OD2 ASP A 345 -2.688 7.448 11.256 1.00 0.00 O ATOM 0 H ASP A 345 -4.140 7.927 7.417 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.264 8.311 7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -0.671 7.446 9.351 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.530 8.967 9.490 1.00 0.00 H new ATOM 585 N VAL A 346 -1.097 5.641 7.375 1.00 0.00 N ATOM 586 CA VAL A 346 -1.153 4.200 7.001 1.00 0.00 C ATOM 587 C VAL A 346 -1.746 3.386 8.168 1.00 0.00 C ATOM 588 O VAL A 346 -1.152 3.307 9.226 1.00 0.00 O ATOM 589 CB VAL A 346 0.265 3.702 6.712 1.00 0.00 C ATOM 590 CG1 VAL A 346 1.255 4.403 7.645 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.328 2.193 6.945 1.00 0.00 C ATOM 0 H VAL A 346 -0.178 5.979 7.661 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.778 4.077 6.117 1.00 0.00 H new ATOM 0 HB VAL A 346 0.524 3.924 5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 346 2.264 4.047 7.438 1.00 0.00 H new ATOM 0 HG12 VAL A 346 1.209 5.480 7.482 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.998 4.182 8.681 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.337 1.835 6.740 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.069 1.974 7.981 1.00 0.00 H new ATOM 0 HG23 VAL A 346 -0.377 1.693 6.281 1.00 0.00 H new ATOM 601 N PRO A 347 -2.903 2.779 7.991 1.00 0.00 N ATOM 602 CA PRO A 347 -3.553 1.961 9.065 1.00 0.00 C ATOM 603 C PRO A 347 -2.568 1.019 9.771 1.00 0.00 C ATOM 604 O PRO A 347 -1.567 0.616 9.215 1.00 0.00 O ATOM 605 CB PRO A 347 -4.611 1.164 8.310 1.00 0.00 C ATOM 606 CG PRO A 347 -4.990 2.031 7.156 1.00 0.00 C ATOM 607 CD PRO A 347 -3.728 2.801 6.766 1.00 0.00 C ATOM 0 HA PRO A 347 -3.957 2.586 9.861 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.218 0.205 7.972 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.472 0.950 8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.353 1.431 6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.793 2.715 7.430 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.214 2.327 5.930 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.961 3.821 6.460 1.00 0.00 H new ATOM 615 N LYS A 348 -2.848 0.684 11.004 1.00 0.00 N ATOM 616 CA LYS A 348 -1.934 -0.203 11.780 1.00 0.00 C ATOM 617 C LYS A 348 -2.132 -1.677 11.403 1.00 0.00 C ATOM 618 O LYS A 348 -1.903 -2.558 12.208 1.00 0.00 O ATOM 619 CB LYS A 348 -2.219 -0.021 13.270 1.00 0.00 C ATOM 620 CG LYS A 348 -1.894 1.415 13.682 1.00 0.00 C ATOM 621 CD LYS A 348 -2.065 1.566 15.194 1.00 0.00 C ATOM 622 CE LYS A 348 -1.859 3.030 15.588 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.912 3.157 17.073 1.00 0.00 N ATOM 0 H LYS A 348 -3.679 0.991 11.510 1.00 0.00 H new ATOM 0 HA LYS A 348 -0.905 0.071 11.548 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.265 -0.243 13.480 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.621 -0.722 13.853 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -0.872 1.664 13.395 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.551 2.111 13.160 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.059 1.234 15.493 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.348 0.933 15.717 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -0.898 3.386 15.216 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.628 3.652 15.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.772 4.152 17.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -2.839 2.833 17.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.162 2.575 17.498 1.00 0.00 H new ATOM 637 N GLY A 349 -2.537 -1.959 10.194 1.00 0.00 N ATOM 638 CA GLY A 349 -2.721 -3.385 9.789 1.00 0.00 C ATOM 639 C GLY A 349 -4.207 -3.757 9.761 1.00 0.00 C ATOM 640 O GLY A 349 -4.556 -4.894 9.520 1.00 0.00 O ATOM 0 H GLY A 349 -2.748 -1.270 9.472 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.283 -3.547 8.804 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.192 -4.036 10.485 1.00 0.00 H new ATOM 644 N ASP A 350 -5.084 -2.817 9.994 1.00 0.00 N ATOM 645 CA ASP A 350 -6.541 -3.133 9.974 1.00 0.00 C ATOM 646 C ASP A 350 -7.224 -2.309 8.882 1.00 0.00 C ATOM 647 O ASP A 350 -7.934 -1.362 9.158 1.00 0.00 O ATOM 648 CB ASP A 350 -7.158 -2.787 11.331 1.00 0.00 C ATOM 649 CG ASP A 350 -8.615 -3.252 11.362 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.034 -3.891 10.412 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.287 -2.962 12.338 1.00 0.00 O ATOM 0 H ASP A 350 -4.854 -1.844 10.197 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.679 -4.195 9.772 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -6.595 -3.267 12.132 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.104 -1.712 11.503 1.00 0.00 H new ATOM 656 N TRP A 351 -7.009 -2.661 7.645 1.00 0.00 N ATOM 657 CA TRP A 351 -7.642 -1.894 6.536 1.00 0.00 C ATOM 658 C TRP A 351 -7.596 -2.710 5.247 1.00 0.00 C ATOM 659 O TRP A 351 -6.795 -3.611 5.093 1.00 0.00 O ATOM 660 CB TRP A 351 -6.877 -0.589 6.343 1.00 0.00 C ATOM 661 CG TRP A 351 -6.954 -0.138 4.915 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.885 0.707 4.412 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.071 -0.477 3.806 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.624 0.910 3.067 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.514 0.202 2.648 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.938 -1.298 3.695 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.850 0.070 1.424 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.272 -1.429 2.467 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.725 -0.746 1.338 1.00 0.00 C ATOM 0 H TRP A 351 -6.424 -3.444 7.354 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.683 -1.683 6.782 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.289 0.180 6.996 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.835 -0.726 6.631 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.698 1.150 4.968 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.183 1.509 2.460 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.576 -1.833 4.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.207 0.597 0.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.401 -2.064 2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.203 -0.850 0.398 1.00 0.00 H new ATOM 680 N ARG A 352 -8.451 -2.393 4.318 1.00 0.00 N ATOM 681 CA ARG A 352 -8.471 -3.131 3.032 1.00 0.00 C ATOM 682 C ARG A 352 -8.566 -2.127 1.881 1.00 0.00 C ATOM 683 O ARG A 352 -8.961 -0.993 2.063 1.00 0.00 O ATOM 684 CB ARG A 352 -9.678 -4.068 3.002 1.00 0.00 C ATOM 685 CG ARG A 352 -9.554 -5.092 4.129 1.00 0.00 C ATOM 686 CD ARG A 352 -10.695 -6.103 4.019 1.00 0.00 C ATOM 687 NE ARG A 352 -10.462 -6.988 2.844 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.373 -7.853 2.489 1.00 0.00 C ATOM 689 NH1 ARG A 352 -12.487 -7.941 3.162 1.00 0.00 N ATOM 690 NH2 ARG A 352 -11.170 -8.629 1.460 1.00 0.00 N ATOM 0 H ARG A 352 -9.142 -1.647 4.398 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.559 -3.719 2.928 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.599 -3.496 3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.734 -4.576 2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.593 -5.603 4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.588 -4.591 5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.757 -6.699 4.930 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.647 -5.583 3.913 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.591 -6.918 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.646 -7.334 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -13.199 -8.617 2.884 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.299 -8.560 0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.882 -9.305 1.183 1.00 0.00 H new ATOM 704 N CYS A 353 -8.202 -2.534 0.701 1.00 0.00 N ATOM 705 CA CYS A 353 -8.260 -1.612 -0.466 1.00 0.00 C ATOM 706 C CYS A 353 -9.686 -1.620 -1.046 1.00 0.00 C ATOM 707 O CYS A 353 -10.514 -2.390 -0.615 1.00 0.00 O ATOM 708 CB CYS A 353 -7.275 -2.118 -1.509 1.00 0.00 C ATOM 709 SG CYS A 353 -8.021 -3.521 -2.363 1.00 0.00 S ATOM 0 H CYS A 353 -7.864 -3.473 0.492 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.005 -0.594 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.034 -1.326 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.340 -2.416 -1.035 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.591 -3.561 -3.589 1.00 0.00 H new ATOM 714 N PRO A 354 -9.988 -0.776 -2.010 1.00 0.00 N ATOM 715 CA PRO A 354 -11.351 -0.730 -2.617 1.00 0.00 C ATOM 716 C PRO A 354 -11.702 -2.041 -3.321 1.00 0.00 C ATOM 717 O PRO A 354 -12.839 -2.470 -3.332 1.00 0.00 O ATOM 718 CB PRO A 354 -11.283 0.428 -3.624 1.00 0.00 C ATOM 719 CG PRO A 354 -10.073 1.214 -3.241 1.00 0.00 C ATOM 720 CD PRO A 354 -9.097 0.213 -2.639 1.00 0.00 C ATOM 0 HA PRO A 354 -12.125 -0.587 -1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.203 0.056 -4.646 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.182 1.043 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.638 1.709 -4.109 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.325 1.994 -2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.463 -0.241 -3.400 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.435 0.682 -1.911 1.00 0.00 H new ATOM 823 N ALA B 363 -3.619 -1.961 7.709 1.00 0.00 N ATOM 824 CA ALA B 363 -2.668 -1.827 6.570 1.00 0.00 C ATOM 825 C ALA B 363 -1.246 -2.023 7.070 1.00 0.00 C ATOM 826 O ALA B 363 -0.939 -1.781 8.221 1.00 0.00 O ATOM 827 CB ALA B 363 -2.779 -0.431 5.948 1.00 0.00 C ATOM 0 HA ALA B 363 -2.913 -2.581 5.821 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.079 -0.346 5.117 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.795 -0.274 5.584 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.543 0.322 6.700 1.00 0.00 H new ATOM 835 N ARG B 364 -0.375 -2.459 6.207 1.00 0.00 N ATOM 836 CA ARG B 364 1.038 -2.674 6.614 1.00 0.00 C ATOM 837 C ARG B 364 1.936 -1.760 5.780 1.00 0.00 C ATOM 838 O ARG B 364 1.778 -1.645 4.580 1.00 0.00 O ATOM 839 CB ARG B 364 1.379 -4.143 6.385 1.00 0.00 C ATOM 840 CG ARG B 364 0.581 -4.984 7.383 1.00 0.00 C ATOM 841 CD ARG B 364 0.578 -6.442 6.938 1.00 0.00 C ATOM 842 NE ARG B 364 -0.085 -7.278 7.979 1.00 0.00 N ATOM 843 CZ ARG B 364 -0.668 -8.397 7.646 1.00 0.00 C ATOM 844 NH1 ARG B 364 -0.668 -8.790 6.401 1.00 0.00 N ATOM 845 NH2 ARG B 364 -1.249 -9.126 8.558 1.00 0.00 N ATOM 0 H ARG B 364 -0.582 -2.677 5.232 1.00 0.00 H new ATOM 0 HA ARG B 364 1.190 -2.435 7.666 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.135 -4.434 5.363 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.448 -4.310 6.518 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.018 -4.898 8.378 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.441 -4.612 7.451 1.00 0.00 H new ATOM 0 HD2 ARG B 364 0.054 -6.542 5.988 1.00 0.00 H new ATOM 0 HD3 ARG B 364 1.600 -6.786 6.776 1.00 0.00 H new ATOM 0 HE ARG B 364 -0.083 -6.975 8.953 1.00 0.00 H new ATOM 0 HH11 ARG B 364 -0.212 -8.222 5.687 1.00 0.00 H new ATOM 0 HH12 ARG B 364 -1.124 -9.665 6.142 1.00 0.00 H new ATOM 0 HH21 ARG B 364 -1.248 -8.821 9.531 1.00 0.00 H new ATOM 0 HH22 ARG B 364 -1.705 -10.001 8.298 1.00 0.00 H new ATOM 859 N THR B 365 2.856 -1.083 6.411 1.00 0.00 N ATOM 860 CA THR B 365 3.738 -0.148 5.657 1.00 0.00 C ATOM 861 C THR B 365 4.892 -0.908 5.002 1.00 0.00 C ATOM 862 O THR B 365 5.545 -1.722 5.623 1.00 0.00 O ATOM 863 CB THR B 365 4.303 0.901 6.618 1.00 0.00 C ATOM 864 OG1 THR B 365 5.719 0.791 6.657 1.00 0.00 O ATOM 865 CG2 THR B 365 3.732 0.677 8.018 1.00 0.00 C ATOM 0 H THR B 365 3.035 -1.137 7.414 1.00 0.00 H new ATOM 0 HA THR B 365 3.150 0.337 4.878 1.00 0.00 H new ATOM 0 HB THR B 365 4.025 1.897 6.272 1.00 0.00 H new ATOM 0 HG1 THR B 365 6.083 1.463 7.271 1.00 0.00 H new ATOM 0 HG21 THR B 365 4.136 1.425 8.700 1.00 0.00 H new ATOM 0 HG22 THR B 365 2.646 0.764 7.986 1.00 0.00 H new ATOM 0 HG23 THR B 365 4.006 -0.318 8.368 1.00 0.00 H new ATOM 873 N LYS B 366 5.156 -0.624 3.752 1.00 0.00 N ATOM 874 CA LYS B 366 6.279 -1.302 3.046 1.00 0.00 C ATOM 875 C LYS B 366 7.230 -0.239 2.498 1.00 0.00 C ATOM 876 O LYS B 366 6.805 0.800 2.009 1.00 0.00 O ATOM 877 CB LYS B 366 5.741 -2.144 1.884 1.00 0.00 C ATOM 878 CG LYS B 366 5.948 -3.629 2.179 1.00 0.00 C ATOM 879 CD LYS B 366 5.000 -4.070 3.295 1.00 0.00 C ATOM 880 CE LYS B 366 5.349 -5.497 3.720 1.00 0.00 C ATOM 881 NZ LYS B 366 6.537 -5.468 4.619 1.00 0.00 N ATOM 0 H LYS B 366 4.638 0.052 3.190 1.00 0.00 H new ATOM 0 HA LYS B 366 6.803 -1.955 3.744 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.681 -1.938 1.734 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.252 -1.873 0.960 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.765 -4.217 1.280 1.00 0.00 H new ATOM 0 HG3 LYS B 366 6.982 -3.810 2.474 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.083 -3.394 4.146 1.00 0.00 H new ATOM 0 HD3 LYS B 366 3.967 -4.023 2.950 1.00 0.00 H new ATOM 0 HE2 LYS B 366 4.502 -5.953 4.233 1.00 0.00 H new ATOM 0 HE3 LYS B 366 5.558 -6.109 2.843 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 6.664 -6.403 5.056 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.384 -5.226 4.067 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 6.393 -4.755 5.362 1.00 0.00 H new ATOM 895 N GLN B 367 8.514 -0.494 2.584 1.00 0.00 N ATOM 896 CA GLN B 367 9.522 0.487 2.087 1.00 0.00 C ATOM 897 C GLN B 367 10.340 -0.151 0.964 1.00 0.00 C ATOM 898 O GLN B 367 10.612 -1.335 0.981 1.00 0.00 O ATOM 899 CB GLN B 367 10.466 0.856 3.236 1.00 0.00 C ATOM 900 CG GLN B 367 11.477 -0.273 3.456 1.00 0.00 C ATOM 901 CD GLN B 367 12.186 -0.065 4.795 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.565 0.290 5.777 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.471 -0.274 4.878 1.00 0.00 N ATOM 0 H GLN B 367 8.907 -1.348 2.981 1.00 0.00 H new ATOM 0 HA GLN B 367 9.015 1.377 1.715 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.988 1.785 3.007 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.894 1.028 4.148 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.970 -1.238 3.446 1.00 0.00 H new ATOM 0 HG3 GLN B 367 12.205 -0.288 2.645 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.993 -0.572 4.054 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.953 -0.139 5.767 1.00 0.00 H new