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 -50:sc= -7.82! USER MOD Set 1.2: A 330 CYS SG : rot -37:sc= -1.17! USER MOD Set 1.3: A 353 CYS SG : rot 146:sc= -3.04! USER MOD Set 2.1: A 312 CYS SG : rot -142:sc= 0.904 USER MOD Set 2.2: A 315 CYS SG : rot 180:sc= 0.101 USER MOD Set 2.3: A 335 HIS : no HE2:sc= -3.37! C(o=-4.9!,f=-6.5!) USER MOD Set 2.4: A 338 CYS SG : rot 44:sc= -2.55! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.204 K(o=-0.2,f=-0.74) USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 334 TYR OH : rot 39:sc= 0.666 USER MOD Single : A 336 THR OG1 : rot -178:sc= -1.1! USER MOD Single : A 344 HIS : no HD1:sc= -0.866 K(o=-0.87,f=-2.9) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot -99:sc= 0.00957 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc=-0.00177 K(o=-0.0018,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.775 -3.189 -4.091 1.00 0.00 N ATOM 82 CA VAL A 311 5.860 -1.711 -4.223 1.00 0.00 C ATOM 83 C VAL A 311 4.520 -1.170 -4.725 1.00 0.00 C ATOM 84 O VAL A 311 3.728 -1.893 -5.295 1.00 0.00 O ATOM 85 CB VAL A 311 6.967 -1.351 -5.214 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.323 -1.750 -4.630 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.740 -2.106 -6.525 1.00 0.00 C ATOM 0 HA VAL A 311 6.088 -1.268 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 311 6.952 -0.277 -5.402 1.00 0.00 H new ATOM 0 HG11 VAL A 311 9.113 -1.494 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.487 -1.217 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.337 -2.824 -4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.528 -1.851 -7.233 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.757 -3.179 -6.335 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.773 -1.827 -6.943 1.00 0.00 H new ATOM 97 N CYS A 312 4.251 0.092 -4.522 1.00 0.00 N ATOM 98 CA CYS A 312 2.958 0.652 -4.989 1.00 0.00 C ATOM 99 C CYS A 312 2.754 0.240 -6.440 1.00 0.00 C ATOM 100 O CYS A 312 3.473 0.654 -7.328 1.00 0.00 O ATOM 101 CB CYS A 312 3.010 2.177 -4.876 1.00 0.00 C ATOM 102 SG CYS A 312 1.644 2.927 -5.800 1.00 0.00 S ATOM 0 H CYS A 312 4.870 0.754 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 312 2.132 0.278 -4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.954 2.472 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.962 2.544 -5.260 1.00 0.00 H new ATOM 0 HG CYS A 312 2.056 4.019 -6.373 1.00 0.00 H new ATOM 107 N LEU A 313 1.783 -0.591 -6.684 1.00 0.00 N ATOM 108 CA LEU A 313 1.527 -1.057 -8.069 1.00 0.00 C ATOM 109 C LEU A 313 1.348 0.144 -8.995 1.00 0.00 C ATOM 110 O LEU A 313 1.799 0.139 -10.124 1.00 0.00 O ATOM 111 CB LEU A 313 0.265 -1.920 -8.070 1.00 0.00 C ATOM 112 CG LEU A 313 0.642 -3.378 -8.335 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.633 -3.851 -7.270 1.00 0.00 C ATOM 114 CD2 LEU A 313 -0.616 -4.247 -8.281 1.00 0.00 C ATOM 0 H LEU A 313 1.152 -0.969 -5.977 1.00 0.00 H new ATOM 0 HA LEU A 313 2.372 -1.645 -8.427 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.247 -1.835 -7.112 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.428 -1.568 -8.834 1.00 0.00 H new ATOM 0 HG LEU A 313 1.100 -3.461 -9.320 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.902 -4.890 -7.459 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.529 -3.232 -7.307 1.00 0.00 H new ATOM 0 HD13 LEU A 313 1.175 -3.768 -6.284 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.348 -5.287 -8.470 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.074 -4.163 -7.295 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.323 -3.911 -9.039 1.00 0.00 H new ATOM 126 N LEU A 314 0.695 1.173 -8.535 1.00 0.00 N ATOM 127 CA LEU A 314 0.493 2.366 -9.397 1.00 0.00 C ATOM 128 C LEU A 314 1.847 3.041 -9.673 1.00 0.00 C ATOM 129 O LEU A 314 2.148 3.395 -10.797 1.00 0.00 O ATOM 130 CB LEU A 314 -0.472 3.325 -8.695 1.00 0.00 C ATOM 131 CG LEU A 314 -1.758 2.571 -8.339 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.791 3.533 -7.752 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.333 1.933 -9.598 1.00 0.00 C ATOM 0 H LEU A 314 0.293 1.238 -7.600 1.00 0.00 H new ATOM 0 HA LEU A 314 0.063 2.074 -10.355 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.011 3.729 -7.794 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.699 4.171 -9.343 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.524 1.803 -7.602 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.699 2.984 -7.504 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.388 3.994 -6.850 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.023 4.308 -8.483 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.248 1.396 -9.348 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.556 2.709 -10.330 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.607 1.237 -10.018 1.00 0.00 H new ATOM 145 N CYS A 315 2.678 3.198 -8.676 1.00 0.00 N ATOM 146 CA CYS A 315 4.017 3.822 -8.917 1.00 0.00 C ATOM 147 C CYS A 315 5.032 2.719 -9.193 1.00 0.00 C ATOM 148 O CYS A 315 5.522 2.562 -10.293 1.00 0.00 O ATOM 149 CB CYS A 315 4.501 4.603 -7.691 1.00 0.00 C ATOM 150 SG CYS A 315 3.323 5.895 -7.261 1.00 0.00 S ATOM 0 H CYS A 315 2.491 2.924 -7.711 1.00 0.00 H new ATOM 0 HA CYS A 315 3.923 4.505 -9.761 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.629 3.924 -6.848 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.476 5.045 -7.896 1.00 0.00 H new ATOM 0 HG CYS A 315 3.751 6.543 -6.218 1.00 0.00 H new ATOM 155 N GLY A 316 5.364 1.969 -8.180 1.00 0.00 N ATOM 156 CA GLY A 316 6.363 0.884 -8.338 1.00 0.00 C ATOM 157 C GLY A 316 7.632 1.277 -7.585 1.00 0.00 C ATOM 158 O GLY A 316 8.591 0.534 -7.529 1.00 0.00 O ATOM 0 H GLY A 316 4.980 2.065 -7.240 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.967 -0.054 -7.949 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.584 0.724 -9.393 1.00 0.00 H new ATOM 162 N SER A 317 7.635 2.441 -6.993 1.00 0.00 N ATOM 163 CA SER A 317 8.831 2.887 -6.227 1.00 0.00 C ATOM 164 C SER A 317 8.726 2.354 -4.799 1.00 0.00 C ATOM 165 O SER A 317 9.715 2.064 -4.158 1.00 0.00 O ATOM 166 CB SER A 317 8.883 4.415 -6.201 1.00 0.00 C ATOM 167 OG SER A 317 8.896 4.905 -7.536 1.00 0.00 O ATOM 0 H SER A 317 6.859 3.102 -7.008 1.00 0.00 H new ATOM 0 HA SER A 317 9.737 2.508 -6.700 1.00 0.00 H new ATOM 0 HB2 SER A 317 8.021 4.811 -5.664 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.773 4.752 -5.669 1.00 0.00 H new ATOM 0 HG SER A 317 8.928 5.884 -7.525 1.00 0.00 H new ATOM 173 N GLY A 318 7.521 2.218 -4.309 1.00 0.00 N ATOM 174 CA GLY A 318 7.302 1.698 -2.927 1.00 0.00 C ATOM 175 C GLY A 318 8.418 2.156 -1.989 1.00 0.00 C ATOM 176 O GLY A 318 8.761 1.473 -1.045 1.00 0.00 O ATOM 0 H GLY A 318 6.667 2.449 -4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.340 2.046 -2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.261 0.609 -2.946 1.00 0.00 H new ATOM 180 N ASN A 319 8.987 3.301 -2.231 1.00 0.00 N ATOM 181 CA ASN A 319 10.072 3.782 -1.343 1.00 0.00 C ATOM 182 C ASN A 319 9.472 4.557 -0.171 1.00 0.00 C ATOM 183 O ASN A 319 10.082 4.687 0.872 1.00 0.00 O ATOM 184 CB ASN A 319 10.995 4.701 -2.139 1.00 0.00 C ATOM 185 CG ASN A 319 10.394 6.106 -2.194 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.662 6.929 -1.343 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.582 6.416 -3.169 1.00 0.00 N ATOM 0 H ASN A 319 8.747 3.922 -3.004 1.00 0.00 H new ATOM 0 HA ASN A 319 10.636 2.931 -0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.981 4.734 -1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.130 4.312 -3.148 1.00 0.00 H new ATOM 0 HD21 ASN A 319 9.173 7.349 -3.215 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.357 5.725 -3.884 1.00 0.00 H new ATOM 194 N ASP A 320 8.282 5.069 -0.335 1.00 0.00 N ATOM 195 CA ASP A 320 7.634 5.847 0.763 1.00 0.00 C ATOM 196 C ASP A 320 7.183 4.907 1.884 1.00 0.00 C ATOM 197 O ASP A 320 6.046 4.481 1.933 1.00 0.00 O ATOM 198 CB ASP A 320 6.418 6.587 0.204 1.00 0.00 C ATOM 199 CG ASP A 320 6.882 7.664 -0.778 1.00 0.00 C ATOM 200 OD1 ASP A 320 8.071 7.945 -0.801 1.00 0.00 O ATOM 201 OD2 ASP A 320 6.043 8.191 -1.489 1.00 0.00 O ATOM 0 H ASP A 320 7.727 4.982 -1.186 1.00 0.00 H new ATOM 0 HA ASP A 320 8.353 6.560 1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.751 5.886 -0.298 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.850 7.041 1.016 1.00 0.00 H new ATOM 206 N GLU A 321 8.067 4.586 2.787 1.00 0.00 N ATOM 207 CA GLU A 321 7.702 3.680 3.913 1.00 0.00 C ATOM 208 C GLU A 321 6.481 4.219 4.662 1.00 0.00 C ATOM 209 O GLU A 321 5.625 3.475 5.095 1.00 0.00 O ATOM 210 CB GLU A 321 8.889 3.578 4.880 1.00 0.00 C ATOM 211 CG GLU A 321 8.978 4.838 5.751 1.00 0.00 C ATOM 212 CD GLU A 321 8.006 4.733 6.930 1.00 0.00 C ATOM 213 OE1 GLU A 321 7.699 3.621 7.324 1.00 0.00 O ATOM 214 OE2 GLU A 321 7.587 5.769 7.420 1.00 0.00 O ATOM 0 H GLU A 321 9.033 4.914 2.794 1.00 0.00 H new ATOM 0 HA GLU A 321 7.459 2.696 3.512 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.776 2.698 5.513 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.814 3.450 4.318 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.996 4.964 6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.744 5.719 5.154 1.00 0.00 H new ATOM 221 N ASP A 322 6.410 5.503 4.843 1.00 0.00 N ATOM 222 CA ASP A 322 5.268 6.089 5.597 1.00 0.00 C ATOM 223 C ASP A 322 3.965 6.040 4.794 1.00 0.00 C ATOM 224 O ASP A 322 2.894 6.018 5.367 1.00 0.00 O ATOM 225 CB ASP A 322 5.592 7.547 5.934 1.00 0.00 C ATOM 226 CG ASP A 322 4.527 8.099 6.883 1.00 0.00 C ATOM 227 OD1 ASP A 322 3.682 7.326 7.306 1.00 0.00 O ATOM 228 OD2 ASP A 322 4.575 9.283 7.172 1.00 0.00 O ATOM 0 H ASP A 322 7.095 6.177 4.501 1.00 0.00 H new ATOM 0 HA ASP A 322 5.125 5.500 6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 322 6.577 7.614 6.396 1.00 0.00 H new ATOM 0 HB3 ASP A 322 5.626 8.143 5.022 1.00 0.00 H new ATOM 233 N ARG A 323 4.027 6.082 3.486 1.00 0.00 N ATOM 234 CA ARG A 323 2.757 6.106 2.696 1.00 0.00 C ATOM 235 C ARG A 323 2.427 4.772 2.009 1.00 0.00 C ATOM 236 O ARG A 323 1.306 4.580 1.584 1.00 0.00 O ATOM 237 CB ARG A 323 2.851 7.208 1.644 1.00 0.00 C ATOM 238 CG ARG A 323 3.192 8.534 2.330 1.00 0.00 C ATOM 239 CD ARG A 323 2.089 8.886 3.329 1.00 0.00 C ATOM 240 NE ARG A 323 2.064 10.361 3.543 1.00 0.00 N ATOM 241 CZ ARG A 323 3.047 10.947 4.171 1.00 0.00 C ATOM 242 NH1 ARG A 323 4.052 10.243 4.613 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.023 12.238 4.357 1.00 0.00 N ATOM 0 H ARG A 323 4.887 6.100 2.938 1.00 0.00 H new ATOM 0 HA ARG A 323 1.949 6.295 3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.615 6.959 0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.907 7.295 1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.151 8.455 2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.292 9.326 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.123 8.546 2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.263 8.373 4.275 1.00 0.00 H new ATOM 0 HE ARG A 323 1.278 10.913 3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 323 4.070 9.234 4.468 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.820 10.702 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.237 12.788 4.012 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.791 12.697 4.848 1.00 0.00 H new ATOM 257 N LEU A 324 3.336 3.842 1.867 1.00 0.00 N ATOM 258 CA LEU A 324 2.923 2.588 1.178 1.00 0.00 C ATOM 259 C LEU A 324 2.089 1.728 2.125 1.00 0.00 C ATOM 260 O LEU A 324 2.577 1.255 3.134 1.00 0.00 O ATOM 261 CB LEU A 324 4.144 1.783 0.738 1.00 0.00 C ATOM 262 CG LEU A 324 3.744 0.871 -0.422 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.951 0.067 -0.888 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.643 -0.085 0.026 1.00 0.00 C ATOM 0 H LEU A 324 4.305 3.891 2.183 1.00 0.00 H new ATOM 0 HA LEU A 324 2.337 2.862 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.947 2.453 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.524 1.190 1.570 1.00 0.00 H new ATOM 0 HG LEU A 324 3.378 1.486 -1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.659 -0.581 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.735 0.747 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.323 -0.542 -0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.363 -0.732 -0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.005 -0.694 0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.774 0.487 0.350 1.00 0.00 H new ATOM 276 N LEU A 325 0.846 1.485 1.791 1.00 0.00 N ATOM 277 CA LEU A 325 0.002 0.614 2.654 1.00 0.00 C ATOM 278 C LEU A 325 -0.207 -0.715 1.920 1.00 0.00 C ATOM 279 O LEU A 325 -0.583 -0.742 0.765 1.00 0.00 O ATOM 280 CB LEU A 325 -1.358 1.263 2.952 1.00 0.00 C ATOM 281 CG LEU A 325 -1.498 2.600 2.222 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.890 2.333 0.774 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.598 3.422 2.890 1.00 0.00 C ATOM 0 H LEU A 325 0.383 1.853 0.960 1.00 0.00 H new ATOM 0 HA LEU A 325 0.504 0.459 3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.160 0.592 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.464 1.418 4.026 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.554 3.144 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.993 3.280 0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.119 1.730 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.839 1.798 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.703 4.377 2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.541 2.877 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.337 3.600 3.933 1.00 0.00 H new ATOM 295 N LEU A 326 0.054 -1.813 2.569 1.00 0.00 N ATOM 296 CA LEU A 326 -0.101 -3.138 1.905 1.00 0.00 C ATOM 297 C LEU A 326 -1.518 -3.668 2.147 1.00 0.00 C ATOM 298 O LEU A 326 -1.908 -3.889 3.279 1.00 0.00 O ATOM 299 CB LEU A 326 0.901 -4.097 2.548 1.00 0.00 C ATOM 300 CG LEU A 326 1.135 -5.325 1.670 1.00 0.00 C ATOM 301 CD1 LEU A 326 2.170 -6.226 2.341 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.176 -6.093 1.505 1.00 0.00 C ATOM 0 H LEU A 326 0.370 -1.851 3.538 1.00 0.00 H new ATOM 0 HA LEU A 326 0.072 -3.050 0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.846 -3.581 2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.533 -4.410 3.525 1.00 0.00 H new ATOM 0 HG LEU A 326 1.496 -5.013 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 326 2.343 -7.106 1.721 1.00 0.00 H new ATOM 0 HD12 LEU A 326 3.104 -5.678 2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 326 1.802 -6.538 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.008 -6.969 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 326 -0.537 -6.410 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.919 -5.448 1.036 1.00 0.00 H new ATOM 314 N CYS A 327 -2.284 -3.898 1.105 1.00 0.00 N ATOM 315 CA CYS A 327 -3.660 -4.443 1.313 1.00 0.00 C ATOM 316 C CYS A 327 -3.548 -5.956 1.446 1.00 0.00 C ATOM 317 O CYS A 327 -3.031 -6.635 0.577 1.00 0.00 O ATOM 318 CB CYS A 327 -4.570 -4.083 0.134 1.00 0.00 C ATOM 319 SG CYS A 327 -5.445 -5.562 -0.461 1.00 0.00 S ATOM 0 H CYS A 327 -2.019 -3.734 0.134 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.099 -4.012 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.290 -3.324 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -3.978 -3.653 -0.674 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.591 -6.523 -0.653 1.00 0.00 H new ATOM 324 N ASP A 328 -4.008 -6.477 2.546 1.00 0.00 N ATOM 325 CA ASP A 328 -3.916 -7.943 2.789 1.00 0.00 C ATOM 326 C ASP A 328 -5.008 -8.693 2.027 1.00 0.00 C ATOM 327 O ASP A 328 -4.815 -9.808 1.588 1.00 0.00 O ATOM 328 CB ASP A 328 -4.071 -8.208 4.286 1.00 0.00 C ATOM 329 CG ASP A 328 -2.880 -7.613 5.037 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.884 -7.323 4.397 1.00 0.00 O ATOM 331 OD2 ASP A 328 -2.984 -7.456 6.244 1.00 0.00 O ATOM 0 H ASP A 328 -4.449 -5.945 3.296 1.00 0.00 H new ATOM 0 HA ASP A 328 -2.947 -8.297 2.438 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.000 -7.768 4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.132 -9.280 4.472 1.00 0.00 H new ATOM 336 N GLY A 329 -6.161 -8.106 1.887 1.00 0.00 N ATOM 337 CA GLY A 329 -7.265 -8.807 1.183 1.00 0.00 C ATOM 338 C GLY A 329 -6.850 -9.153 -0.248 1.00 0.00 C ATOM 339 O GLY A 329 -6.845 -10.305 -0.639 1.00 0.00 O ATOM 0 H GLY A 329 -6.386 -7.172 2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.529 -9.717 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.154 -8.176 1.168 1.00 0.00 H new ATOM 343 N CYS A 330 -6.515 -8.172 -1.036 1.00 0.00 N ATOM 344 CA CYS A 330 -6.118 -8.460 -2.442 1.00 0.00 C ATOM 345 C CYS A 330 -4.998 -7.514 -2.901 1.00 0.00 C ATOM 346 O CYS A 330 -3.882 -7.939 -3.128 1.00 0.00 O ATOM 347 CB CYS A 330 -7.337 -8.325 -3.353 1.00 0.00 C ATOM 348 SG CYS A 330 -7.942 -6.625 -3.345 1.00 0.00 S ATOM 0 H CYS A 330 -6.499 -7.187 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.737 -9.480 -2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.074 -8.620 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.125 -9.000 -3.019 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.820 -6.127 -2.150 1.00 0.00 H new ATOM 353 N ASP A 331 -5.281 -6.244 -3.051 1.00 0.00 N ATOM 354 CA ASP A 331 -4.226 -5.294 -3.505 1.00 0.00 C ATOM 355 C ASP A 331 -2.922 -5.620 -2.791 1.00 0.00 C ATOM 356 O ASP A 331 -2.913 -6.032 -1.648 1.00 0.00 O ATOM 357 CB ASP A 331 -4.647 -3.857 -3.176 1.00 0.00 C ATOM 358 CG ASP A 331 -5.213 -3.171 -4.423 1.00 0.00 C ATOM 359 OD1 ASP A 331 -4.719 -3.443 -5.507 1.00 0.00 O ATOM 360 OD2 ASP A 331 -6.132 -2.384 -4.274 1.00 0.00 O ATOM 0 H ASP A 331 -6.196 -5.827 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.089 -5.387 -4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.396 -3.862 -2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.791 -3.297 -2.801 1.00 0.00 H new ATOM 365 N ASP A 332 -1.823 -5.464 -3.463 1.00 0.00 N ATOM 366 CA ASP A 332 -0.527 -5.789 -2.835 1.00 0.00 C ATOM 367 C ASP A 332 0.083 -4.550 -2.188 1.00 0.00 C ATOM 368 O ASP A 332 0.203 -4.473 -0.988 1.00 0.00 O ATOM 369 CB ASP A 332 0.420 -6.310 -3.912 1.00 0.00 C ATOM 370 CG ASP A 332 -0.032 -7.700 -4.365 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.906 -8.256 -3.722 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.504 -8.183 -5.349 1.00 0.00 O ATOM 0 H ASP A 332 -1.769 -5.124 -4.423 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.683 -6.543 -2.064 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.433 -5.626 -4.761 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.438 -6.356 -3.524 1.00 0.00 H new ATOM 377 N SER A 333 0.472 -3.580 -2.968 1.00 0.00 N ATOM 378 CA SER A 333 1.091 -2.364 -2.372 1.00 0.00 C ATOM 379 C SER A 333 0.492 -1.106 -2.990 1.00 0.00 C ATOM 380 O SER A 333 0.276 -1.027 -4.183 1.00 0.00 O ATOM 381 CB SER A 333 2.594 -2.398 -2.640 1.00 0.00 C ATOM 382 OG SER A 333 3.252 -3.014 -1.541 1.00 0.00 O ATOM 0 H SER A 333 0.389 -3.576 -3.985 1.00 0.00 H new ATOM 0 HA SER A 333 0.899 -2.349 -1.299 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.799 -2.950 -3.557 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.972 -1.386 -2.785 1.00 0.00 H new ATOM 0 HG SER A 333 4.217 -3.039 -1.710 1.00 0.00 H new ATOM 388 N TYR A 334 0.219 -0.120 -2.182 1.00 0.00 N ATOM 389 CA TYR A 334 -0.367 1.133 -2.718 1.00 0.00 C ATOM 390 C TYR A 334 0.002 2.311 -1.819 1.00 0.00 C ATOM 391 O TYR A 334 0.351 2.146 -0.669 1.00 0.00 O ATOM 392 CB TYR A 334 -1.893 0.994 -2.770 1.00 0.00 C ATOM 393 CG TYR A 334 -2.276 0.072 -3.901 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.225 -1.317 -3.731 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.676 0.613 -5.127 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.573 -2.165 -4.790 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.024 -0.233 -6.185 1.00 0.00 C ATOM 398 CZ TYR A 334 -2.970 -1.623 -6.018 1.00 0.00 C ATOM 399 OH TYR A 334 -3.313 -2.457 -7.062 1.00 0.00 O ATOM 0 H TYR A 334 0.377 -0.131 -1.174 1.00 0.00 H new ATOM 0 HA TYR A 334 0.025 1.312 -3.719 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.265 0.601 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.353 1.972 -2.912 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -1.917 -1.734 -2.784 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.716 1.684 -5.257 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.535 -3.236 -4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.334 0.185 -7.131 1.00 0.00 H new ATOM 0 HH TYR A 334 -3.814 -3.225 -6.716 1.00 0.00 H new ATOM 409 N HIS A 335 -0.093 3.503 -2.330 1.00 0.00 N ATOM 410 CA HIS A 335 0.221 4.694 -1.505 1.00 0.00 C ATOM 411 C HIS A 335 -1.092 5.333 -1.063 1.00 0.00 C ATOM 412 O HIS A 335 -2.083 5.278 -1.763 1.00 0.00 O ATOM 413 CB HIS A 335 0.988 5.717 -2.337 1.00 0.00 C ATOM 414 CG HIS A 335 2.433 5.333 -2.450 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.051 5.139 -3.679 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.396 5.094 -1.500 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.329 4.791 -3.433 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.587 4.751 -2.126 1.00 0.00 N ATOM 0 H HIS A 335 -0.376 3.703 -3.289 1.00 0.00 H new ATOM 0 HA HIS A 335 0.822 4.392 -0.648 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.547 5.789 -3.331 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.903 6.702 -1.879 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.618 5.241 -4.597 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.250 5.162 -0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.056 4.571 -4.201 1.00 0.00 H new ATOM 426 N THR A 336 -1.113 5.947 0.082 1.00 0.00 N ATOM 427 CA THR A 336 -2.372 6.593 0.537 1.00 0.00 C ATOM 428 C THR A 336 -2.834 7.597 -0.525 1.00 0.00 C ATOM 429 O THR A 336 -4.014 7.798 -0.731 1.00 0.00 O ATOM 430 CB THR A 336 -2.131 7.318 1.868 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.375 7.724 2.413 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.248 8.551 1.649 1.00 0.00 C ATOM 0 H THR A 336 -0.321 6.030 0.719 1.00 0.00 H new ATOM 0 HA THR A 336 -3.141 5.834 0.681 1.00 0.00 H new ATOM 0 HB THR A 336 -1.627 6.638 2.555 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.222 8.214 3.248 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.085 9.056 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.289 8.242 1.233 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.741 9.233 0.956 1.00 0.00 H new ATOM 440 N PHE A 337 -1.909 8.245 -1.188 1.00 0.00 N ATOM 441 CA PHE A 337 -2.292 9.253 -2.218 1.00 0.00 C ATOM 442 C PHE A 337 -2.568 8.598 -3.576 1.00 0.00 C ATOM 443 O PHE A 337 -3.268 9.151 -4.401 1.00 0.00 O ATOM 444 CB PHE A 337 -1.168 10.285 -2.366 1.00 0.00 C ATOM 445 CG PHE A 337 0.175 9.595 -2.465 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.659 9.164 -3.709 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.945 9.400 -1.312 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.910 8.538 -3.796 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.195 8.774 -1.400 1.00 0.00 C ATOM 450 CZ PHE A 337 2.677 8.343 -2.640 1.00 0.00 C ATOM 0 H PHE A 337 -0.905 8.118 -1.059 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.209 9.740 -1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.338 10.892 -3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.173 10.962 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 337 0.068 9.315 -4.600 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.575 9.733 -0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.283 8.206 -4.754 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.787 8.624 -0.509 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.641 7.860 -2.706 1.00 0.00 H new ATOM 460 N CYS A 338 -2.029 7.439 -3.833 1.00 0.00 N ATOM 461 CA CYS A 338 -2.278 6.791 -5.150 1.00 0.00 C ATOM 462 C CYS A 338 -3.620 6.068 -5.120 1.00 0.00 C ATOM 463 O CYS A 338 -4.037 5.467 -6.088 1.00 0.00 O ATOM 464 CB CYS A 338 -1.171 5.787 -5.424 1.00 0.00 C ATOM 465 SG CYS A 338 0.388 6.661 -5.648 1.00 0.00 S ATOM 0 H CYS A 338 -1.431 6.916 -3.193 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.295 7.548 -5.934 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.090 5.083 -4.596 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.405 5.205 -6.315 1.00 0.00 H new ATOM 0 HG CYS A 338 0.500 7.588 -4.743 1.00 0.00 H new ATOM 470 N LEU A 339 -4.285 6.102 -4.005 1.00 0.00 N ATOM 471 CA LEU A 339 -5.587 5.400 -3.890 1.00 0.00 C ATOM 472 C LEU A 339 -6.747 6.389 -4.040 1.00 0.00 C ATOM 473 O LEU A 339 -7.134 6.767 -5.128 1.00 0.00 O ATOM 474 CB LEU A 339 -5.641 4.751 -2.512 1.00 0.00 C ATOM 475 CG LEU A 339 -5.001 3.373 -2.592 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.372 3.035 -1.248 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.066 2.336 -2.930 1.00 0.00 C ATOM 0 H LEU A 339 -3.981 6.589 -3.162 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.679 4.651 -4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.116 5.369 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.674 4.668 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.235 3.369 -3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.912 2.048 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.612 3.778 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.141 3.037 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.607 1.349 -2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.832 2.336 -2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.521 2.581 -3.890 1.00 0.00 H new ATOM 489 N ILE A 340 -7.285 6.803 -2.936 1.00 0.00 N ATOM 490 CA ILE A 340 -8.412 7.773 -2.927 1.00 0.00 C ATOM 491 C ILE A 340 -7.934 8.942 -2.070 1.00 0.00 C ATOM 492 O ILE A 340 -6.878 8.829 -1.483 1.00 0.00 O ATOM 493 CB ILE A 340 -9.634 7.080 -2.302 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.741 7.454 -0.823 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.465 5.564 -2.419 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.783 6.559 -0.146 1.00 0.00 C ATOM 0 H ILE A 340 -6.983 6.502 -2.009 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.697 8.121 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.536 7.399 -2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.773 7.336 -0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.024 8.502 -0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.329 5.066 -1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.385 5.287 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.561 5.257 -1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.861 6.824 0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.751 6.699 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.480 5.516 -0.236 1.00 0.00 H new ATOM 508 N PRO A 341 -8.653 10.047 -1.970 1.00 0.00 N ATOM 509 CA PRO A 341 -8.210 11.186 -1.137 1.00 0.00 C ATOM 510 C PRO A 341 -7.271 10.687 -0.026 1.00 0.00 C ATOM 511 O PRO A 341 -7.676 9.911 0.817 1.00 0.00 O ATOM 512 CB PRO A 341 -9.535 11.704 -0.586 1.00 0.00 C ATOM 513 CG PRO A 341 -10.535 11.443 -1.682 1.00 0.00 C ATOM 514 CD PRO A 341 -9.939 10.365 -2.609 1.00 0.00 C ATOM 0 HA PRO A 341 -7.644 11.953 -1.666 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.811 11.186 0.333 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.477 12.766 -0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.483 11.106 -1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.740 12.357 -2.239 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.584 9.489 -2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.803 10.737 -3.624 1.00 0.00 H new ATOM 522 N PRO A 342 -6.006 11.046 -0.066 1.00 0.00 N ATOM 523 CA PRO A 342 -5.012 10.529 0.904 1.00 0.00 C ATOM 524 C PRO A 342 -5.585 10.288 2.296 1.00 0.00 C ATOM 525 O PRO A 342 -6.245 11.131 2.871 1.00 0.00 O ATOM 526 CB PRO A 342 -3.949 11.620 0.935 1.00 0.00 C ATOM 527 CG PRO A 342 -3.994 12.267 -0.414 1.00 0.00 C ATOM 528 CD PRO A 342 -5.376 11.985 -1.016 1.00 0.00 C ATOM 0 HA PRO A 342 -4.636 9.551 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.154 12.344 1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.963 11.201 1.136 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.824 13.340 -0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.208 11.869 -1.056 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -5.960 12.900 -1.116 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.294 11.548 -2.011 1.00 0.00 H new ATOM 536 N LEU A 343 -5.313 9.135 2.847 1.00 0.00 N ATOM 537 CA LEU A 343 -5.814 8.821 4.210 1.00 0.00 C ATOM 538 C LEU A 343 -5.023 9.643 5.226 1.00 0.00 C ATOM 539 O LEU A 343 -3.977 10.179 4.917 1.00 0.00 O ATOM 540 CB LEU A 343 -5.619 7.330 4.499 1.00 0.00 C ATOM 541 CG LEU A 343 -6.653 6.505 3.727 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.648 6.907 2.250 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.302 5.022 3.846 1.00 0.00 C ATOM 0 H LEU A 343 -4.763 8.397 2.407 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.875 9.063 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.612 7.025 4.214 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.718 7.143 5.568 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.643 6.689 4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.386 6.315 1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -6.895 7.965 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.659 6.728 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.035 4.430 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.310 4.848 3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.310 4.729 4.896 1.00 0.00 H new ATOM 555 N HIS A 344 -5.507 9.756 6.430 1.00 0.00 N ATOM 556 CA HIS A 344 -4.765 10.555 7.444 1.00 0.00 C ATOM 557 C HIS A 344 -3.398 9.915 7.671 1.00 0.00 C ATOM 558 O HIS A 344 -2.396 10.592 7.792 1.00 0.00 O ATOM 559 CB HIS A 344 -5.549 10.567 8.758 1.00 0.00 C ATOM 560 CG HIS A 344 -5.528 9.191 9.364 1.00 0.00 C ATOM 561 ND1 HIS A 344 -6.225 8.126 8.808 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.898 8.687 10.475 1.00 0.00 C ATOM 563 CE1 HIS A 344 -6.001 7.047 9.580 1.00 0.00 C ATOM 564 NE2 HIS A 344 -5.199 7.336 10.606 1.00 0.00 N ATOM 0 H HIS A 344 -6.377 9.334 6.755 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.641 11.579 7.091 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -5.111 11.287 9.449 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.577 10.882 8.578 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.266 9.253 11.144 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -6.419 6.069 9.392 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -4.875 6.699 11.334 1.00 0.00 H new ATOM 573 N ASP A 345 -3.347 8.616 7.720 1.00 0.00 N ATOM 574 CA ASP A 345 -2.043 7.930 7.925 1.00 0.00 C ATOM 575 C ASP A 345 -2.166 6.468 7.509 1.00 0.00 C ATOM 576 O ASP A 345 -3.231 5.997 7.166 1.00 0.00 O ATOM 577 CB ASP A 345 -1.639 8.010 9.397 1.00 0.00 C ATOM 578 CG ASP A 345 -0.145 7.706 9.532 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.504 7.557 8.511 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.323 7.630 10.656 1.00 0.00 O ATOM 0 H ASP A 345 -4.153 7.998 7.627 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.281 8.419 7.318 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.856 9.003 9.792 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.220 7.299 9.984 1.00 0.00 H new ATOM 585 N VAL A 346 -1.081 5.746 7.536 1.00 0.00 N ATOM 586 CA VAL A 346 -1.127 4.311 7.142 1.00 0.00 C ATOM 587 C VAL A 346 -1.786 3.488 8.266 1.00 0.00 C ATOM 588 O VAL A 346 -1.252 3.399 9.355 1.00 0.00 O ATOM 589 CB VAL A 346 0.303 3.810 6.928 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.379 2.320 7.255 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.706 4.031 5.467 1.00 0.00 C ATOM 0 H VAL A 346 -0.162 6.089 7.815 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.705 4.201 6.224 1.00 0.00 H new ATOM 0 HB VAL A 346 0.980 4.359 7.582 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.398 1.965 7.102 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.092 2.160 8.294 1.00 0.00 H new ATOM 0 HG13 VAL A 346 -0.299 1.769 6.603 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.724 3.675 5.313 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.027 3.482 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.654 5.094 5.232 1.00 0.00 H new ATOM 601 N PRO A 347 -2.929 2.881 8.019 1.00 0.00 N ATOM 602 CA PRO A 347 -3.631 2.054 9.048 1.00 0.00 C ATOM 603 C PRO A 347 -2.687 1.077 9.760 1.00 0.00 C ATOM 604 O PRO A 347 -1.693 0.643 9.211 1.00 0.00 O ATOM 605 CB PRO A 347 -4.688 1.297 8.246 1.00 0.00 C ATOM 606 CG PRO A 347 -4.979 2.169 7.070 1.00 0.00 C ATOM 607 CD PRO A 347 -3.684 2.916 6.751 1.00 0.00 C ATOM 0 HA PRO A 347 -4.049 2.670 9.844 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.320 0.320 7.932 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.585 1.124 8.840 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.303 1.574 6.217 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.784 2.868 7.295 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.133 2.432 5.945 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.882 3.939 6.433 1.00 0.00 H new ATOM 615 N LYS A 348 -2.983 0.747 10.990 1.00 0.00 N ATOM 616 CA LYS A 348 -2.105 -0.175 11.765 1.00 0.00 C ATOM 617 C LYS A 348 -2.289 -1.632 11.322 1.00 0.00 C ATOM 618 O LYS A 348 -2.106 -2.545 12.103 1.00 0.00 O ATOM 619 CB LYS A 348 -2.448 -0.050 13.250 1.00 0.00 C ATOM 620 CG LYS A 348 -3.851 -0.605 13.505 1.00 0.00 C ATOM 621 CD LYS A 348 -4.245 -0.348 14.959 1.00 0.00 C ATOM 622 CE LYS A 348 -5.492 -1.165 15.304 1.00 0.00 C ATOM 623 NZ LYS A 348 -6.538 -0.265 15.868 1.00 0.00 N ATOM 0 H LYS A 348 -3.804 1.081 11.494 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.067 0.103 11.584 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -1.717 -0.594 13.849 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.398 0.994 13.558 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -4.568 -0.132 12.834 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.874 -1.674 13.294 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.424 -0.620 15.623 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -4.439 0.714 15.112 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -5.870 -1.665 14.412 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -5.241 -1.944 16.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -7.385 -0.821 16.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -6.175 0.192 16.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -6.785 0.463 15.167 1.00 0.00 H new ATOM 637 N GLY A 349 -2.635 -1.867 10.085 1.00 0.00 N ATOM 638 CA GLY A 349 -2.806 -3.276 9.622 1.00 0.00 C ATOM 639 C GLY A 349 -4.292 -3.643 9.553 1.00 0.00 C ATOM 640 O GLY A 349 -4.643 -4.748 9.198 1.00 0.00 O ATOM 0 H GLY A 349 -2.806 -1.151 9.379 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.349 -3.400 8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.289 -3.953 10.302 1.00 0.00 H new ATOM 644 N ASP A 350 -5.165 -2.728 9.884 1.00 0.00 N ATOM 645 CA ASP A 350 -6.624 -3.037 9.834 1.00 0.00 C ATOM 646 C ASP A 350 -7.286 -2.208 8.733 1.00 0.00 C ATOM 647 O ASP A 350 -8.055 -1.305 8.998 1.00 0.00 O ATOM 648 CB ASP A 350 -7.263 -2.691 11.182 1.00 0.00 C ATOM 649 CG ASP A 350 -8.725 -3.139 11.183 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.133 -3.764 10.219 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.412 -2.849 12.150 1.00 0.00 O ATOM 0 H ASP A 350 -4.931 -1.782 10.186 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.763 -4.097 9.623 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -6.721 -3.182 11.990 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.200 -1.618 11.361 1.00 0.00 H new ATOM 656 N TRP A 351 -6.993 -2.507 7.496 1.00 0.00 N ATOM 657 CA TRP A 351 -7.606 -1.735 6.381 1.00 0.00 C ATOM 658 C TRP A 351 -7.580 -2.562 5.096 1.00 0.00 C ATOM 659 O TRP A 351 -6.848 -3.526 4.976 1.00 0.00 O ATOM 660 CB TRP A 351 -6.816 -0.447 6.171 1.00 0.00 C ATOM 661 CG TRP A 351 -6.895 -0.015 4.739 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.839 0.804 4.222 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.003 -0.354 3.640 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.580 0.991 2.875 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.456 0.297 2.470 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.854 -1.154 3.547 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.786 0.158 1.250 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.181 -1.295 2.325 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.644 -0.639 1.179 1.00 0.00 C ATOM 0 H TRP A 351 -6.357 -3.251 7.211 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.640 -1.500 6.631 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.209 0.338 6.817 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.775 -0.601 6.454 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.661 1.241 4.770 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.149 1.570 2.257 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.485 -1.665 4.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.151 0.665 0.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.298 -1.915 2.268 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.118 -0.750 0.242 1.00 0.00 H new ATOM 680 N ARG A 352 -8.371 -2.185 4.137 1.00 0.00 N ATOM 681 CA ARG A 352 -8.405 -2.926 2.854 1.00 0.00 C ATOM 682 C ARG A 352 -8.507 -1.926 1.700 1.00 0.00 C ATOM 683 O ARG A 352 -8.890 -0.787 1.884 1.00 0.00 O ATOM 684 CB ARG A 352 -9.612 -3.863 2.838 1.00 0.00 C ATOM 685 CG ARG A 352 -9.477 -4.887 3.965 1.00 0.00 C ATOM 686 CD ARG A 352 -10.610 -5.907 3.859 1.00 0.00 C ATOM 687 NE ARG A 352 -10.375 -6.791 2.683 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.918 -7.976 2.638 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.670 -8.387 3.622 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.712 -8.751 1.608 1.00 0.00 N ATOM 0 H ARG A 352 -9.002 -1.386 4.189 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.495 -3.516 2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.532 -3.291 2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.678 -4.371 1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.512 -5.390 3.901 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.512 -4.387 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.664 -6.503 4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.567 -5.394 3.757 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.789 -6.469 1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -11.833 -7.782 4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.095 -9.314 3.587 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.126 -8.430 0.837 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.137 -9.678 1.574 1.00 0.00 H new ATOM 704 N CYS A 353 -8.166 -2.342 0.514 1.00 0.00 N ATOM 705 CA CYS A 353 -8.237 -1.423 -0.656 1.00 0.00 C ATOM 706 C CYS A 353 -9.654 -1.471 -1.251 1.00 0.00 C ATOM 707 O CYS A 353 -10.479 -2.236 -0.802 1.00 0.00 O ATOM 708 CB CYS A 353 -7.224 -1.902 -1.683 1.00 0.00 C ATOM 709 SG CYS A 353 -7.925 -3.323 -2.543 1.00 0.00 S ATOM 0 H CYS A 353 -7.839 -3.285 0.303 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.016 -0.397 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.993 -1.105 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.288 -2.176 -1.195 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.537 -3.314 -3.784 1.00 0.00 H new ATOM 714 N PRO A 354 -9.957 -0.663 -2.246 1.00 0.00 N ATOM 715 CA PRO A 354 -11.316 -0.651 -2.868 1.00 0.00 C ATOM 716 C PRO A 354 -11.657 -1.985 -3.537 1.00 0.00 C ATOM 717 O PRO A 354 -12.790 -2.425 -3.523 1.00 0.00 O ATOM 718 CB PRO A 354 -11.249 0.480 -3.905 1.00 0.00 C ATOM 719 CG PRO A 354 -10.054 1.293 -3.526 1.00 0.00 C ATOM 720 CD PRO A 354 -9.070 0.314 -2.897 1.00 0.00 C ATOM 0 HA PRO A 354 -12.097 -0.498 -2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.150 0.082 -4.915 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.157 1.083 -3.888 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.618 1.779 -4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.324 2.082 -2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.431 -0.155 -3.645 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.413 0.805 -2.179 1.00 0.00 H new ATOM 823 N ALA B 363 -3.594 -1.827 7.474 1.00 0.00 N ATOM 824 CA ALA B 363 -2.605 -1.764 6.363 1.00 0.00 C ATOM 825 C ALA B 363 -1.199 -1.933 6.927 1.00 0.00 C ATOM 826 O ALA B 363 -0.916 -1.526 8.037 1.00 0.00 O ATOM 827 CB ALA B 363 -2.698 -0.407 5.661 1.00 0.00 C ATOM 0 HA ALA B 363 -2.819 -2.560 5.649 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -1.972 -0.367 4.849 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.702 -0.274 5.257 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.487 0.388 6.376 1.00 0.00 H new ATOM 835 N ARG B 364 -0.316 -2.522 6.172 1.00 0.00 N ATOM 836 CA ARG B 364 1.079 -2.707 6.663 1.00 0.00 C ATOM 837 C ARG B 364 2.012 -1.815 5.840 1.00 0.00 C ATOM 838 O ARG B 364 1.825 -1.627 4.655 1.00 0.00 O ATOM 839 CB ARG B 364 1.461 -4.182 6.532 1.00 0.00 C ATOM 840 CG ARG B 364 0.630 -4.996 7.527 1.00 0.00 C ATOM 841 CD ARG B 364 0.518 -6.441 7.045 1.00 0.00 C ATOM 842 NE ARG B 364 1.857 -7.093 7.088 1.00 0.00 N ATOM 843 CZ ARG B 364 2.106 -8.119 6.323 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.183 -8.571 5.517 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.277 -8.693 6.361 1.00 0.00 N ATOM 0 H ARG B 364 -0.499 -2.884 5.236 1.00 0.00 H new ATOM 0 HA ARG B 364 1.163 -2.423 7.712 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.280 -4.530 5.515 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.525 -4.316 6.730 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.094 -4.966 8.513 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.363 -4.559 7.629 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.184 -6.990 7.673 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.124 -6.466 6.029 1.00 0.00 H new ATOM 0 HE ARG B 364 2.578 -6.737 7.715 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.268 -8.121 5.486 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.377 -9.374 4.918 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.998 -8.339 6.989 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.471 -9.496 5.762 1.00 0.00 H new ATOM 859 N THR B 365 2.987 -1.228 6.476 1.00 0.00 N ATOM 860 CA THR B 365 3.909 -0.300 5.757 1.00 0.00 C ATOM 861 C THR B 365 4.957 -1.061 4.940 1.00 0.00 C ATOM 862 O THR B 365 5.462 -2.089 5.345 1.00 0.00 O ATOM 863 CB THR B 365 4.622 0.583 6.784 1.00 0.00 C ATOM 864 OG1 THR B 365 3.850 1.753 7.017 1.00 0.00 O ATOM 865 CG2 THR B 365 6.007 0.974 6.264 1.00 0.00 C ATOM 0 H THR B 365 3.187 -1.351 7.469 1.00 0.00 H new ATOM 0 HA THR B 365 3.317 0.303 5.068 1.00 0.00 H new ATOM 0 HB THR B 365 4.737 0.030 7.716 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.219 2.497 6.498 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.508 1.602 7.000 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.598 0.075 6.092 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.903 1.524 5.329 1.00 0.00 H new ATOM 873 N LYS B 366 5.304 -0.524 3.797 1.00 0.00 N ATOM 874 CA LYS B 366 6.342 -1.162 2.942 1.00 0.00 C ATOM 875 C LYS B 366 7.367 -0.102 2.536 1.00 0.00 C ATOM 876 O LYS B 366 7.011 0.992 2.113 1.00 0.00 O ATOM 877 CB LYS B 366 5.712 -1.737 1.671 1.00 0.00 C ATOM 878 CG LYS B 366 5.476 -3.239 1.823 1.00 0.00 C ATOM 879 CD LYS B 366 6.820 -3.969 1.880 1.00 0.00 C ATOM 880 CE LYS B 366 6.908 -4.784 3.172 1.00 0.00 C ATOM 881 NZ LYS B 366 8.299 -5.290 3.344 1.00 0.00 N ATOM 0 H LYS B 366 4.907 0.336 3.420 1.00 0.00 H new ATOM 0 HA LYS B 366 6.815 -1.967 3.504 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.767 -1.233 1.466 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.364 -1.550 0.818 1.00 0.00 H new ATOM 0 HG2 LYS B 366 4.905 -3.437 2.730 1.00 0.00 H new ATOM 0 HG3 LYS B 366 4.885 -3.611 0.986 1.00 0.00 H new ATOM 0 HD2 LYS B 366 6.925 -4.626 1.016 1.00 0.00 H new ATOM 0 HD3 LYS B 366 7.638 -3.250 1.836 1.00 0.00 H new ATOM 0 HE2 LYS B 366 6.626 -4.166 4.025 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.207 -5.618 3.137 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 8.361 -5.844 4.222 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 8.552 -5.893 2.535 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 8.957 -4.486 3.395 1.00 0.00 H new ATOM 895 N GLN B 367 8.629 -0.422 2.657 1.00 0.00 N ATOM 896 CA GLN B 367 9.705 0.538 2.277 1.00 0.00 C ATOM 897 C GLN B 367 10.566 -0.088 1.179 1.00 0.00 C ATOM 898 O GLN B 367 10.925 -1.246 1.256 1.00 0.00 O ATOM 899 CB GLN B 367 10.584 0.827 3.494 1.00 0.00 C ATOM 900 CG GLN B 367 11.661 1.846 3.115 1.00 0.00 C ATOM 901 CD GLN B 367 12.462 2.232 4.360 1.00 0.00 C ATOM 902 OE1 GLN B 367 12.115 1.854 5.460 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.528 2.973 4.229 1.00 0.00 N ATOM 0 H GLN B 367 8.963 -1.320 3.008 1.00 0.00 H new ATOM 0 HA GLN B 367 9.258 1.466 1.920 1.00 0.00 H new ATOM 0 HB2 GLN B 367 9.976 1.212 4.312 1.00 0.00 H new ATOM 0 HB3 GLN B 367 11.048 -0.094 3.848 1.00 0.00 H new ATOM 0 HG2 GLN B 367 12.324 1.425 2.359 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.200 2.732 2.677 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.818 3.290 3.304 1.00 0.00 H new ATOM 0 HE22 GLN B 367 14.071 3.235 5.052 1.00 0.00 H new