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 70:sc= -0.574 USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= -1.04! USER MOD Set 1.3: A 353 CYS SG : rot -88:sc= -6.83! USER MOD Set 2.1: A 312 CYS SG : rot -141:sc= 1.32 USER MOD Set 2.2: A 315 CYS SG : rot 131:sc= 0.243 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -4.46! C(o=-5.5!,f=-7.6!) USER MOD Set 2.4: A 338 CYS SG : rot 62:sc= -2.62! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.63) USER MOD Single : A 333 SER OG : rot 170:sc= -1.18 USER MOD Single : A 334 TYR OH : rot 50:sc= 0.113 USER MOD Single : A 336 THR OG1 : rot -164:sc= -1.91 USER MOD Single : A 344 HIS : no HD1:sc= -0.357 K(o=-0.36,f=-1.3) USER MOD Single : A 348 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 365 THR OG1 : rot 180:sc= -1.39 USER MOD Single : B 366 LYS NZ :NH3+ 155:sc= -0.28 (180deg=-1.21) USER MOD Single : B 367 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 6.027 -3.182 -4.106 1.00 0.00 N ATOM 82 CA VAL A 311 6.050 -1.724 -4.398 1.00 0.00 C ATOM 83 C VAL A 311 4.653 -1.270 -4.815 1.00 0.00 C ATOM 84 O VAL A 311 3.861 -2.052 -5.302 1.00 0.00 O ATOM 85 CB VAL A 311 7.039 -1.443 -5.528 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.465 -1.675 -5.027 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.755 -2.388 -6.697 1.00 0.00 C ATOM 0 HA VAL A 311 6.359 -1.179 -3.506 1.00 0.00 H new ATOM 0 HB VAL A 311 6.931 -0.409 -5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 311 9.171 -1.475 -5.833 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.670 -1.007 -4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.572 -2.709 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.459 -2.189 -7.505 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.865 -3.420 -6.365 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.738 -2.228 -7.055 1.00 0.00 H new ATOM 97 N CYS A 312 4.338 -0.012 -4.636 1.00 0.00 N ATOM 98 CA CYS A 312 2.988 0.472 -5.023 1.00 0.00 C ATOM 99 C CYS A 312 2.673 -0.033 -6.426 1.00 0.00 C ATOM 100 O CYS A 312 3.342 0.291 -7.387 1.00 0.00 O ATOM 101 CB CYS A 312 2.987 2.000 -4.998 1.00 0.00 C ATOM 102 SG CYS A 312 1.534 2.644 -5.869 1.00 0.00 S ATOM 0 H CYS A 312 4.958 0.695 -4.240 1.00 0.00 H new ATOM 0 HA CYS A 312 2.232 0.103 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.987 2.353 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.896 2.378 -5.465 1.00 0.00 H new ATOM 0 HG CYS A 312 1.868 3.702 -6.546 1.00 0.00 H new ATOM 107 N LEU A 313 1.672 -0.858 -6.534 1.00 0.00 N ATOM 108 CA LEU A 313 1.309 -1.443 -7.850 1.00 0.00 C ATOM 109 C LEU A 313 1.116 -0.332 -8.885 1.00 0.00 C ATOM 110 O LEU A 313 1.534 -0.451 -10.020 1.00 0.00 O ATOM 111 CB LEU A 313 0.004 -2.226 -7.684 1.00 0.00 C ATOM 112 CG LEU A 313 -0.145 -3.250 -8.812 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.684 -4.502 -8.494 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.617 -3.642 -8.942 1.00 0.00 C ATOM 0 H LEU A 313 1.083 -1.155 -5.756 1.00 0.00 H new ATOM 0 HA LEU A 313 2.105 -2.103 -8.195 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.004 -2.733 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.843 -1.540 -7.691 1.00 0.00 H new ATOM 0 HG LEU A 313 0.209 -2.812 -9.745 1.00 0.00 H new ATOM 0 HD11 LEU A 313 0.573 -5.226 -9.301 1.00 0.00 H new ATOM 0 HD12 LEU A 313 1.734 -4.227 -8.394 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.334 -4.943 -7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -1.730 -4.371 -9.744 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.962 -4.078 -8.004 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -2.210 -2.757 -9.171 1.00 0.00 H new ATOM 126 N LEU A 314 0.486 0.746 -8.511 1.00 0.00 N ATOM 127 CA LEU A 314 0.269 1.853 -9.480 1.00 0.00 C ATOM 128 C LEU A 314 1.612 2.497 -9.857 1.00 0.00 C ATOM 129 O LEU A 314 1.873 2.760 -11.013 1.00 0.00 O ATOM 130 CB LEU A 314 -0.677 2.882 -8.855 1.00 0.00 C ATOM 131 CG LEU A 314 -1.963 2.180 -8.400 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.980 3.208 -7.904 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.564 1.415 -9.574 1.00 0.00 C ATOM 0 H LEU A 314 0.112 0.907 -7.576 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.182 1.464 -10.393 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.195 3.368 -8.007 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.912 3.663 -9.578 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.721 1.493 -7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.888 2.697 -7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.559 3.760 -7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.219 3.902 -8.710 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.478 0.915 -9.253 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.795 2.110 -10.381 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.849 0.672 -9.928 1.00 0.00 H new ATOM 145 N CYS A 315 2.474 2.740 -8.903 1.00 0.00 N ATOM 146 CA CYS A 315 3.798 3.353 -9.239 1.00 0.00 C ATOM 147 C CYS A 315 4.823 2.251 -9.474 1.00 0.00 C ATOM 148 O CYS A 315 5.273 2.020 -10.579 1.00 0.00 O ATOM 149 CB CYS A 315 4.309 4.226 -8.089 1.00 0.00 C ATOM 150 SG CYS A 315 3.098 5.498 -7.679 1.00 0.00 S ATOM 0 H CYS A 315 2.322 2.543 -7.914 1.00 0.00 H new ATOM 0 HA CYS A 315 3.665 3.965 -10.131 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.506 3.607 -7.214 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.254 4.691 -8.369 1.00 0.00 H new ATOM 0 HG CYS A 315 2.895 5.506 -6.395 1.00 0.00 H new ATOM 155 N GLY A 316 5.212 1.588 -8.422 1.00 0.00 N ATOM 156 CA GLY A 316 6.230 0.514 -8.537 1.00 0.00 C ATOM 157 C GLY A 316 7.520 0.997 -7.875 1.00 0.00 C ATOM 158 O GLY A 316 8.498 0.282 -7.795 1.00 0.00 O ATOM 0 H GLY A 316 4.862 1.748 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.875 -0.397 -8.056 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.409 0.272 -9.585 1.00 0.00 H new ATOM 162 N SER A 317 7.518 2.208 -7.382 1.00 0.00 N ATOM 163 CA SER A 317 8.730 2.745 -6.702 1.00 0.00 C ATOM 164 C SER A 317 8.686 2.340 -5.230 1.00 0.00 C ATOM 165 O SER A 317 9.701 2.125 -4.602 1.00 0.00 O ATOM 166 CB SER A 317 8.748 4.270 -6.815 1.00 0.00 C ATOM 167 OG SER A 317 8.688 4.641 -8.186 1.00 0.00 O ATOM 0 H SER A 317 6.726 2.849 -7.422 1.00 0.00 H new ATOM 0 HA SER A 317 9.628 2.343 -7.171 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.903 4.696 -6.274 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.653 4.669 -6.358 1.00 0.00 H new ATOM 0 HG SER A 317 8.698 5.618 -8.261 1.00 0.00 H new ATOM 173 N GLY A 318 7.501 2.231 -4.689 1.00 0.00 N ATOM 174 CA GLY A 318 7.341 1.834 -3.261 1.00 0.00 C ATOM 175 C GLY A 318 8.469 2.406 -2.407 1.00 0.00 C ATOM 176 O GLY A 318 8.912 1.787 -1.462 1.00 0.00 O ATOM 0 H GLY A 318 6.626 2.403 -5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.381 2.188 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.334 0.747 -3.180 1.00 0.00 H new ATOM 180 N ASN A 319 8.935 3.580 -2.717 1.00 0.00 N ATOM 181 CA ASN A 319 10.024 4.163 -1.904 1.00 0.00 C ATOM 182 C ASN A 319 9.416 4.910 -0.718 1.00 0.00 C ATOM 183 O ASN A 319 10.046 5.075 0.307 1.00 0.00 O ATOM 184 CB ASN A 319 10.815 5.140 -2.772 1.00 0.00 C ATOM 185 CG ASN A 319 10.095 6.488 -2.809 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.333 7.342 -1.979 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.214 6.715 -3.745 1.00 0.00 N ATOM 0 H ASN A 319 8.609 4.155 -3.494 1.00 0.00 H new ATOM 0 HA ASN A 319 10.684 3.377 -1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.822 5.264 -2.373 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.919 4.744 -3.782 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.725 7.610 -3.779 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.014 5.998 -4.442 1.00 0.00 H new ATOM 194 N ASP A 320 8.184 5.336 -0.848 1.00 0.00 N ATOM 195 CA ASP A 320 7.508 6.066 0.263 1.00 0.00 C ATOM 196 C ASP A 320 7.176 5.080 1.380 1.00 0.00 C ATOM 197 O ASP A 320 6.095 4.528 1.445 1.00 0.00 O ATOM 198 CB ASP A 320 6.220 6.704 -0.256 1.00 0.00 C ATOM 199 CG ASP A 320 6.564 7.796 -1.269 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.724 8.169 -1.339 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.662 8.243 -1.959 1.00 0.00 O ATOM 0 H ASP A 320 7.615 5.207 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 320 8.167 6.845 0.646 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.589 5.947 -0.722 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.652 7.127 0.572 1.00 0.00 H new ATOM 206 N GLU A 321 8.114 4.844 2.244 1.00 0.00 N ATOM 207 CA GLU A 321 7.903 3.883 3.356 1.00 0.00 C ATOM 208 C GLU A 321 6.652 4.238 4.166 1.00 0.00 C ATOM 209 O GLU A 321 5.912 3.376 4.596 1.00 0.00 O ATOM 210 CB GLU A 321 9.119 3.941 4.276 1.00 0.00 C ATOM 211 CG GLU A 321 10.389 3.976 3.428 1.00 0.00 C ATOM 212 CD GLU A 321 11.606 3.700 4.314 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.436 3.650 5.522 1.00 0.00 O ATOM 214 OE2 GLU A 321 12.686 3.542 3.770 1.00 0.00 O ATOM 0 H GLU A 321 9.035 5.283 2.228 1.00 0.00 H new ATOM 0 HA GLU A 321 7.770 2.885 2.939 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.067 4.825 4.912 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.132 3.074 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 321 10.329 3.232 2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 321 10.490 4.949 2.947 1.00 0.00 H new ATOM 221 N ASP A 322 6.434 5.494 4.411 1.00 0.00 N ATOM 222 CA ASP A 322 5.260 5.903 5.234 1.00 0.00 C ATOM 223 C ASP A 322 3.949 5.837 4.442 1.00 0.00 C ATOM 224 O ASP A 322 2.883 5.792 5.025 1.00 0.00 O ATOM 225 CB ASP A 322 5.470 7.338 5.722 1.00 0.00 C ATOM 226 CG ASP A 322 4.386 7.696 6.739 1.00 0.00 C ATOM 227 OD1 ASP A 322 3.610 6.819 7.084 1.00 0.00 O ATOM 228 OD2 ASP A 322 4.347 8.843 7.155 1.00 0.00 O ATOM 0 H ASP A 322 7.018 6.261 4.078 1.00 0.00 H new ATOM 0 HA ASP A 322 5.182 5.210 6.072 1.00 0.00 H new ATOM 0 HB2 ASP A 322 6.456 7.438 6.176 1.00 0.00 H new ATOM 0 HB3 ASP A 322 5.435 8.029 4.879 1.00 0.00 H new ATOM 233 N ARG A 323 3.995 5.885 3.134 1.00 0.00 N ATOM 234 CA ARG A 323 2.717 5.883 2.359 1.00 0.00 C ATOM 235 C ARG A 323 2.447 4.546 1.664 1.00 0.00 C ATOM 236 O ARG A 323 1.330 4.280 1.272 1.00 0.00 O ATOM 237 CB ARG A 323 2.773 6.991 1.313 1.00 0.00 C ATOM 238 CG ARG A 323 3.214 8.294 1.984 1.00 0.00 C ATOM 239 CD ARG A 323 2.274 8.613 3.145 1.00 0.00 C ATOM 240 NE ARG A 323 2.364 10.064 3.472 1.00 0.00 N ATOM 241 CZ ARG A 323 2.078 10.483 4.674 1.00 0.00 C ATOM 242 NH1 ARG A 323 1.707 9.633 5.592 1.00 0.00 N ATOM 243 NH2 ARG A 323 2.159 11.754 4.957 1.00 0.00 N ATOM 0 H ARG A 323 4.848 5.925 2.576 1.00 0.00 H new ATOM 0 HA ARG A 323 1.904 6.048 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.470 6.723 0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.795 7.120 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.238 8.200 2.346 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.205 9.109 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.250 8.352 2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.540 8.015 4.017 1.00 0.00 H new ATOM 0 HE ARG A 323 2.650 10.731 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 323 1.640 8.640 5.370 1.00 0.00 H new ATOM 0 HH12 ARG A 323 1.484 9.962 6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.446 12.419 4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 323 1.936 12.083 5.896 1.00 0.00 H new ATOM 257 N LEU A 324 3.423 3.698 1.484 1.00 0.00 N ATOM 258 CA LEU A 324 3.122 2.417 0.788 1.00 0.00 C ATOM 259 C LEU A 324 2.377 1.474 1.744 1.00 0.00 C ATOM 260 O LEU A 324 2.929 0.990 2.711 1.00 0.00 O ATOM 261 CB LEU A 324 4.437 1.785 0.318 1.00 0.00 C ATOM 262 CG LEU A 324 4.186 0.384 -0.232 1.00 0.00 C ATOM 263 CD1 LEU A 324 2.972 0.398 -1.143 1.00 0.00 C ATOM 264 CD2 LEU A 324 5.404 -0.076 -1.036 1.00 0.00 C ATOM 0 H LEU A 324 4.390 3.831 1.780 1.00 0.00 H new ATOM 0 HA LEU A 324 2.486 2.600 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.893 2.408 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 324 5.142 1.736 1.148 1.00 0.00 H new ATOM 0 HG LEU A 324 4.011 -0.298 0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.798 -0.605 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 324 2.098 0.725 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 324 3.147 1.084 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 324 5.224 -1.077 -1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 324 5.575 0.613 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU A 324 6.282 -0.092 -0.390 1.00 0.00 H new ATOM 276 N LEU A 325 1.113 1.216 1.474 1.00 0.00 N ATOM 277 CA LEU A 325 0.321 0.312 2.364 1.00 0.00 C ATOM 278 C LEU A 325 0.024 -0.998 1.631 1.00 0.00 C ATOM 279 O LEU A 325 -0.384 -1.000 0.486 1.00 0.00 O ATOM 280 CB LEU A 325 -1.014 0.956 2.777 1.00 0.00 C ATOM 281 CG LEU A 325 -1.197 2.326 2.123 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.733 2.132 0.710 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.211 3.134 2.929 1.00 0.00 C ATOM 0 H LEU A 325 0.601 1.594 0.677 1.00 0.00 H new ATOM 0 HA LEU A 325 0.913 0.126 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -1.839 0.302 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.049 1.061 3.861 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.243 2.852 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.867 3.104 0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.025 1.539 0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.691 1.614 0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.346 4.112 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.165 2.607 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -1.847 3.261 3.949 1.00 0.00 H new ATOM 295 N LEU A 326 0.221 -2.113 2.280 1.00 0.00 N ATOM 296 CA LEU A 326 -0.055 -3.418 1.621 1.00 0.00 C ATOM 297 C LEU A 326 -1.470 -3.891 1.964 1.00 0.00 C ATOM 298 O LEU A 326 -1.840 -3.991 3.122 1.00 0.00 O ATOM 299 CB LEU A 326 0.969 -4.448 2.102 1.00 0.00 C ATOM 300 CG LEU A 326 0.551 -5.851 1.656 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.776 -6.607 1.139 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.043 -6.601 2.850 1.00 0.00 C ATOM 0 H LEU A 326 0.562 -2.175 3.239 1.00 0.00 H new ATOM 0 HA LEU A 326 0.022 -3.302 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.954 -4.208 1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 326 1.050 -4.412 3.188 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.192 -5.778 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.479 -7.606 0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.205 -6.070 0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.518 -6.684 1.934 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.343 -7.602 2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.703 -6.676 3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.913 -6.061 3.222 1.00 0.00 H new ATOM 314 N CYS A 327 -2.261 -4.186 0.955 1.00 0.00 N ATOM 315 CA CYS A 327 -3.659 -4.665 1.186 1.00 0.00 C ATOM 316 C CYS A 327 -3.626 -6.173 1.393 1.00 0.00 C ATOM 317 O CYS A 327 -3.165 -6.919 0.547 1.00 0.00 O ATOM 318 CB CYS A 327 -4.502 -4.331 -0.046 1.00 0.00 C ATOM 319 SG CYS A 327 -5.965 -5.419 -0.159 1.00 0.00 S ATOM 0 H CYS A 327 -1.992 -4.113 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.091 -4.184 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -4.822 -3.290 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -3.895 -4.438 -0.945 1.00 0.00 H new ATOM 0 HG CYS A 327 -6.803 -5.119 0.788 1.00 0.00 H new ATOM 324 N ASP A 328 -4.109 -6.616 2.520 1.00 0.00 N ATOM 325 CA ASP A 328 -4.111 -8.073 2.822 1.00 0.00 C ATOM 326 C ASP A 328 -5.274 -8.758 2.108 1.00 0.00 C ATOM 327 O ASP A 328 -5.181 -9.898 1.700 1.00 0.00 O ATOM 328 CB ASP A 328 -4.259 -8.270 4.330 1.00 0.00 C ATOM 329 CG ASP A 328 -3.019 -7.729 5.043 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.028 -7.500 4.372 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.082 -7.556 6.249 1.00 0.00 O ATOM 0 H ASP A 328 -4.506 -6.025 3.251 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.175 -8.512 2.477 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.150 -7.755 4.688 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.389 -9.328 4.558 1.00 0.00 H new ATOM 336 N GLY A 329 -6.378 -8.079 1.975 1.00 0.00 N ATOM 337 CA GLY A 329 -7.552 -8.701 1.311 1.00 0.00 C ATOM 338 C GLY A 329 -7.194 -9.122 -0.113 1.00 0.00 C ATOM 339 O GLY A 329 -7.290 -10.280 -0.469 1.00 0.00 O ATOM 0 H GLY A 329 -6.517 -7.121 2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.884 -9.569 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.383 -7.996 1.291 1.00 0.00 H new ATOM 343 N CYS A 330 -6.796 -8.195 -0.937 1.00 0.00 N ATOM 344 CA CYS A 330 -6.451 -8.554 -2.339 1.00 0.00 C ATOM 345 C CYS A 330 -5.283 -7.704 -2.851 1.00 0.00 C ATOM 346 O CYS A 330 -4.206 -8.204 -3.104 1.00 0.00 O ATOM 347 CB CYS A 330 -7.681 -8.371 -3.231 1.00 0.00 C ATOM 348 SG CYS A 330 -8.138 -6.622 -3.352 1.00 0.00 S ATOM 0 H CYS A 330 -6.695 -7.208 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.139 -9.598 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.476 -8.767 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.517 -8.942 -2.827 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.182 -6.498 -4.116 1.00 0.00 H new ATOM 353 N ASP A 331 -5.491 -6.426 -3.020 1.00 0.00 N ATOM 354 CA ASP A 331 -4.409 -5.546 -3.531 1.00 0.00 C ATOM 355 C ASP A 331 -3.087 -5.927 -2.871 1.00 0.00 C ATOM 356 O ASP A 331 -3.040 -6.395 -1.751 1.00 0.00 O ATOM 357 CB ASP A 331 -4.754 -4.085 -3.223 1.00 0.00 C ATOM 358 CG ASP A 331 -5.408 -3.419 -4.440 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.709 -4.119 -5.393 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.597 -2.214 -4.397 1.00 0.00 O ATOM 0 H ASP A 331 -6.373 -5.953 -2.823 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.313 -5.669 -4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.429 -4.037 -2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.850 -3.542 -2.946 1.00 0.00 H new ATOM 365 N ASP A 332 -2.018 -5.754 -3.584 1.00 0.00 N ATOM 366 CA ASP A 332 -0.684 -6.119 -3.050 1.00 0.00 C ATOM 367 C ASP A 332 -0.037 -4.911 -2.378 1.00 0.00 C ATOM 368 O ASP A 332 0.183 -4.898 -1.184 1.00 0.00 O ATOM 369 CB ASP A 332 0.193 -6.572 -4.225 1.00 0.00 C ATOM 370 CG ASP A 332 0.115 -8.094 -4.399 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.152 -8.779 -3.425 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.328 -8.551 -5.510 1.00 0.00 O ATOM 0 H ASP A 332 -2.011 -5.369 -4.529 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.787 -6.916 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.132 -6.078 -5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.227 -6.273 -4.051 1.00 0.00 H new ATOM 377 N SER A 333 0.274 -3.899 -3.132 1.00 0.00 N ATOM 378 CA SER A 333 0.919 -2.703 -2.533 1.00 0.00 C ATOM 379 C SER A 333 0.353 -1.431 -3.166 1.00 0.00 C ATOM 380 O SER A 333 0.134 -1.363 -4.358 1.00 0.00 O ATOM 381 CB SER A 333 2.418 -2.781 -2.780 1.00 0.00 C ATOM 382 OG SER A 333 3.105 -2.757 -1.534 1.00 0.00 O ATOM 0 H SER A 333 0.110 -3.848 -4.137 1.00 0.00 H new ATOM 0 HA SER A 333 0.721 -2.676 -1.461 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.661 -3.694 -3.324 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.739 -1.945 -3.401 1.00 0.00 H new ATOM 0 HG SER A 333 4.051 -2.968 -1.678 1.00 0.00 H new ATOM 388 N TYR A 334 0.105 -0.426 -2.370 1.00 0.00 N ATOM 389 CA TYR A 334 -0.462 0.839 -2.916 1.00 0.00 C ATOM 390 C TYR A 334 -0.021 2.027 -2.055 1.00 0.00 C ATOM 391 O TYR A 334 0.358 1.870 -0.913 1.00 0.00 O ATOM 392 CB TYR A 334 -1.996 0.754 -2.882 1.00 0.00 C ATOM 393 CG TYR A 334 -2.496 -0.091 -4.030 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.457 -1.489 -3.954 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.001 0.533 -5.175 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.919 -2.261 -5.028 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.463 -0.237 -6.248 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.420 -1.635 -6.176 1.00 0.00 C ATOM 399 OH TYR A 334 -3.876 -2.395 -7.234 1.00 0.00 O ATOM 0 H TYR A 334 0.271 -0.427 -1.364 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.108 0.978 -3.937 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.323 0.324 -1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.425 1.754 -2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.071 -1.972 -3.068 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.034 1.611 -5.231 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.889 -3.339 -4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.853 0.247 -7.132 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.501 -3.074 -6.904 1.00 0.00 H new ATOM 409 N HIS A 335 -0.095 3.217 -2.584 1.00 0.00 N ATOM 410 CA HIS A 335 0.277 4.412 -1.782 1.00 0.00 C ATOM 411 C HIS A 335 -1.010 5.061 -1.275 1.00 0.00 C ATOM 412 O HIS A 335 -2.032 5.012 -1.930 1.00 0.00 O ATOM 413 CB HIS A 335 0.999 5.436 -2.652 1.00 0.00 C ATOM 414 CG HIS A 335 2.451 5.089 -2.800 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.052 4.948 -4.044 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.434 4.841 -1.873 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.341 4.620 -3.828 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.620 4.545 -2.526 1.00 0.00 N ATOM 0 H HIS A 335 -0.398 3.412 -3.538 1.00 0.00 H new ATOM 0 HA HIS A 335 0.928 4.105 -0.964 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.530 5.478 -3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.902 6.427 -2.209 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.303 4.872 -0.801 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.060 4.440 -4.613 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.518 4.317 -2.100 1.00 0.00 H new ATOM 426 N THR A 336 -0.980 5.676 -0.130 1.00 0.00 N ATOM 427 CA THR A 336 -2.218 6.325 0.377 1.00 0.00 C ATOM 428 C THR A 336 -2.730 7.322 -0.672 1.00 0.00 C ATOM 429 O THR A 336 -3.919 7.523 -0.817 1.00 0.00 O ATOM 430 CB THR A 336 -1.927 7.059 1.695 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.152 7.379 2.334 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.150 8.349 1.427 1.00 0.00 C ATOM 0 H THR A 336 -0.161 5.758 0.473 1.00 0.00 H new ATOM 0 HA THR A 336 -2.977 5.564 0.560 1.00 0.00 H new ATOM 0 HB THR A 336 -1.329 6.410 2.334 1.00 0.00 H new ATOM 0 HG1 THR A 336 -2.993 8.054 3.027 1.00 0.00 H new ATOM 0 HG21 THR A 336 -0.952 8.857 2.371 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.206 8.110 0.938 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.738 9.000 0.781 1.00 0.00 H new ATOM 440 N PHE A 337 -1.842 7.960 -1.394 1.00 0.00 N ATOM 441 CA PHE A 337 -2.285 8.957 -2.412 1.00 0.00 C ATOM 442 C PHE A 337 -2.624 8.286 -3.748 1.00 0.00 C ATOM 443 O PHE A 337 -3.353 8.834 -4.550 1.00 0.00 O ATOM 444 CB PHE A 337 -1.180 9.997 -2.626 1.00 0.00 C ATOM 445 CG PHE A 337 0.163 9.313 -2.757 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.604 8.853 -4.005 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.976 9.154 -1.627 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.855 8.230 -4.120 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.223 8.530 -1.744 1.00 0.00 C ATOM 450 CZ PHE A 337 2.663 8.067 -2.989 1.00 0.00 C ATOM 0 H PHE A 337 -0.833 7.833 -1.321 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.188 9.441 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.388 10.580 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.161 10.695 -1.789 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.019 8.978 -4.878 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.640 9.513 -0.665 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.195 7.876 -5.082 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.847 8.405 -0.871 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.625 7.584 -3.077 1.00 0.00 H new ATOM 460 N CYS A 338 -2.105 7.121 -4.009 1.00 0.00 N ATOM 461 CA CYS A 338 -2.411 6.454 -5.302 1.00 0.00 C ATOM 462 C CYS A 338 -3.738 5.706 -5.197 1.00 0.00 C ATOM 463 O CYS A 338 -4.195 5.096 -6.144 1.00 0.00 O ATOM 464 CB CYS A 338 -1.300 5.468 -5.630 1.00 0.00 C ATOM 465 SG CYS A 338 0.237 6.369 -5.916 1.00 0.00 S ATOM 0 H CYS A 338 -1.485 6.604 -3.386 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.484 7.205 -6.089 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.173 4.761 -4.810 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.564 4.887 -6.514 1.00 0.00 H new ATOM 0 HG CYS A 338 0.572 7.010 -4.836 1.00 0.00 H new ATOM 470 N LEU A 339 -4.350 5.733 -4.051 1.00 0.00 N ATOM 471 CA LEU A 339 -5.635 5.009 -3.874 1.00 0.00 C ATOM 472 C LEU A 339 -6.817 5.970 -4.031 1.00 0.00 C ATOM 473 O LEU A 339 -7.239 6.299 -5.122 1.00 0.00 O ATOM 474 CB LEU A 339 -5.651 4.398 -2.473 1.00 0.00 C ATOM 475 CG LEU A 339 -5.014 3.015 -2.527 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.305 2.741 -1.208 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.101 1.968 -2.745 1.00 0.00 C ATOM 0 H LEU A 339 -4.014 6.228 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.725 4.230 -4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.106 5.036 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.675 4.327 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.296 2.971 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.847 1.753 -1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.533 3.494 -1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.027 2.780 -0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.649 0.977 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.815 2.009 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.617 2.169 -3.684 1.00 0.00 H new ATOM 489 N ILE A 340 -7.332 6.422 -2.930 1.00 0.00 N ATOM 490 CA ILE A 340 -8.475 7.371 -2.931 1.00 0.00 C ATOM 491 C ILE A 340 -7.988 8.590 -2.153 1.00 0.00 C ATOM 492 O ILE A 340 -6.905 8.524 -1.608 1.00 0.00 O ATOM 493 CB ILE A 340 -9.663 6.691 -2.227 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.720 7.137 -0.764 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.475 5.174 -2.274 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.719 6.262 -0.003 1.00 0.00 C ATOM 0 H ILE A 340 -6.999 6.166 -2.000 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.802 7.662 -3.929 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.588 6.970 -2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.732 7.059 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.017 8.184 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.314 4.688 -1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.429 4.845 -3.312 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.548 4.906 -1.767 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.760 6.579 1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.707 6.363 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.402 5.220 -0.053 1.00 0.00 H new ATOM 508 N PRO A 341 -8.724 9.686 -2.076 1.00 0.00 N ATOM 509 CA PRO A 341 -8.268 10.871 -1.317 1.00 0.00 C ATOM 510 C PRO A 341 -7.271 10.439 -0.229 1.00 0.00 C ATOM 511 O PRO A 341 -7.624 9.693 0.663 1.00 0.00 O ATOM 512 CB PRO A 341 -9.576 11.389 -0.730 1.00 0.00 C ATOM 513 CG PRO A 341 -10.622 11.054 -1.763 1.00 0.00 C ATOM 514 CD PRO A 341 -10.041 9.953 -2.673 1.00 0.00 C ATOM 0 HA PRO A 341 -7.743 11.624 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.797 10.913 0.225 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.530 12.463 -0.548 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.538 10.710 -1.283 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.880 11.937 -2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.669 9.062 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.954 10.289 -3.706 1.00 0.00 H new ATOM 522 N PRO A 342 -6.017 10.815 -0.341 1.00 0.00 N ATOM 523 CA PRO A 342 -4.970 10.358 0.600 1.00 0.00 C ATOM 524 C PRO A 342 -5.483 10.106 2.013 1.00 0.00 C ATOM 525 O PRO A 342 -6.183 10.911 2.596 1.00 0.00 O ATOM 526 CB PRO A 342 -3.953 11.488 0.568 1.00 0.00 C ATOM 527 CG PRO A 342 -4.050 12.068 -0.809 1.00 0.00 C ATOM 528 CD PRO A 342 -5.444 11.724 -1.354 1.00 0.00 C ATOM 0 HA PRO A 342 -4.561 9.392 0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.174 12.238 1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.948 11.118 0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.904 13.148 -0.782 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.273 11.657 -1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.055 12.618 -1.477 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.382 11.243 -2.330 1.00 0.00 H new ATOM 536 N LEU A 343 -5.126 8.977 2.558 1.00 0.00 N ATOM 537 CA LEU A 343 -5.565 8.624 3.931 1.00 0.00 C ATOM 538 C LEU A 343 -4.736 9.429 4.933 1.00 0.00 C ATOM 539 O LEU A 343 -3.673 9.921 4.612 1.00 0.00 O ATOM 540 CB LEU A 343 -5.342 7.126 4.141 1.00 0.00 C ATOM 541 CG LEU A 343 -5.863 6.369 2.914 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.758 4.862 3.149 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.324 6.748 2.663 1.00 0.00 C ATOM 0 H LEU A 343 -4.541 8.277 2.102 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.621 8.855 4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.282 6.920 4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.860 6.790 5.039 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.262 6.638 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.130 4.330 2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.716 4.592 3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.353 4.587 4.020 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.695 6.210 1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -7.923 6.484 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.396 7.821 2.485 1.00 0.00 H new ATOM 555 N HIS A 344 -5.212 9.584 6.137 1.00 0.00 N ATOM 556 CA HIS A 344 -4.441 10.375 7.133 1.00 0.00 C ATOM 557 C HIS A 344 -3.086 9.713 7.373 1.00 0.00 C ATOM 558 O HIS A 344 -2.070 10.373 7.465 1.00 0.00 O ATOM 559 CB HIS A 344 -5.210 10.442 8.452 1.00 0.00 C ATOM 560 CG HIS A 344 -4.324 11.044 9.506 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.426 12.062 9.221 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.174 10.774 10.845 1.00 0.00 C ATOM 563 CE1 HIS A 344 -2.779 12.363 10.362 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.198 11.608 11.378 1.00 0.00 N ATOM 0 H HIS A 344 -6.096 9.200 6.472 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.294 11.384 6.749 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.112 11.042 8.331 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.528 9.444 8.753 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.728 10.030 11.397 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.015 13.122 10.444 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.871 11.636 12.344 1.00 0.00 H new ATOM 573 N ASP A 345 -3.058 8.418 7.464 1.00 0.00 N ATOM 574 CA ASP A 345 -1.764 7.722 7.686 1.00 0.00 C ATOM 575 C ASP A 345 -1.908 6.254 7.303 1.00 0.00 C ATOM 576 O ASP A 345 -2.979 5.796 6.968 1.00 0.00 O ATOM 577 CB ASP A 345 -1.362 7.828 9.158 1.00 0.00 C ATOM 578 CG ASP A 345 0.129 7.515 9.302 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.782 7.349 8.285 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.593 7.448 10.428 1.00 0.00 O ATOM 0 H ASP A 345 -3.874 7.810 7.395 1.00 0.00 H new ATOM 0 HA ASP A 345 -0.994 8.188 7.071 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.572 8.830 9.532 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -1.950 7.134 9.758 1.00 0.00 H new ATOM 585 N VAL A 346 -0.835 5.515 7.344 1.00 0.00 N ATOM 586 CA VAL A 346 -0.905 4.072 6.977 1.00 0.00 C ATOM 587 C VAL A 346 -1.589 3.280 8.110 1.00 0.00 C ATOM 588 O VAL A 346 -1.059 3.189 9.200 1.00 0.00 O ATOM 589 CB VAL A 346 0.517 3.543 6.783 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.560 2.054 7.126 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.939 3.741 5.325 1.00 0.00 C ATOM 0 H VAL A 346 0.090 5.848 7.616 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.479 3.955 6.058 1.00 0.00 H new ATOM 0 HB VAL A 346 1.198 4.086 7.438 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.574 1.678 6.987 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.258 1.911 8.164 1.00 0.00 H new ATOM 0 HG13 VAL A 346 -0.121 1.510 6.472 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.952 3.364 5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.257 3.197 4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.909 4.802 5.078 1.00 0.00 H new ATOM 601 N PRO A 347 -2.749 2.701 7.867 1.00 0.00 N ATOM 602 CA PRO A 347 -3.479 1.904 8.905 1.00 0.00 C ATOM 603 C PRO A 347 -2.575 0.882 9.611 1.00 0.00 C ATOM 604 O PRO A 347 -1.557 0.474 9.092 1.00 0.00 O ATOM 605 CB PRO A 347 -4.571 1.194 8.112 1.00 0.00 C ATOM 606 CG PRO A 347 -4.835 2.081 6.943 1.00 0.00 C ATOM 607 CD PRO A 347 -3.504 2.740 6.599 1.00 0.00 C ATOM 0 HA PRO A 347 -3.860 2.540 9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.246 0.204 7.791 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.469 1.055 8.714 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.215 1.508 6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.589 2.830 7.185 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -2.984 2.200 5.808 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.644 3.763 6.249 1.00 0.00 H new ATOM 615 N LYS A 348 -2.941 0.486 10.803 1.00 0.00 N ATOM 616 CA LYS A 348 -2.108 -0.483 11.573 1.00 0.00 C ATOM 617 C LYS A 348 -2.354 -1.924 11.110 1.00 0.00 C ATOM 618 O LYS A 348 -2.149 -2.860 11.858 1.00 0.00 O ATOM 619 CB LYS A 348 -2.462 -0.366 13.055 1.00 0.00 C ATOM 620 CG LYS A 348 -2.093 1.031 13.562 1.00 0.00 C ATOM 621 CD LYS A 348 -2.337 1.108 15.069 1.00 0.00 C ATOM 622 CE LYS A 348 -2.085 2.537 15.555 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.727 2.515 17.001 1.00 0.00 N ATOM 0 H LYS A 348 -3.788 0.796 11.279 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.057 -0.247 11.405 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.527 -0.547 13.200 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.929 -1.125 13.628 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.047 1.245 13.341 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.689 1.785 13.048 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.360 0.810 15.298 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.678 0.414 15.591 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.281 2.992 14.977 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.974 3.148 15.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.556 3.486 17.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -2.508 2.097 17.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -0.867 1.946 17.137 1.00 0.00 H new ATOM 637 N GLY A 349 -2.776 -2.121 9.889 1.00 0.00 N ATOM 638 CA GLY A 349 -3.010 -3.513 9.397 1.00 0.00 C ATOM 639 C GLY A 349 -4.512 -3.813 9.328 1.00 0.00 C ATOM 640 O GLY A 349 -4.917 -4.854 8.853 1.00 0.00 O ATOM 0 H GLY A 349 -2.969 -1.382 9.212 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.563 -3.636 8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.521 -4.226 10.060 1.00 0.00 H new ATOM 644 N ASP A 350 -5.341 -2.923 9.802 1.00 0.00 N ATOM 645 CA ASP A 350 -6.812 -3.179 9.765 1.00 0.00 C ATOM 646 C ASP A 350 -7.464 -2.390 8.624 1.00 0.00 C ATOM 647 O ASP A 350 -8.413 -1.661 8.833 1.00 0.00 O ATOM 648 CB ASP A 350 -7.434 -2.750 11.097 1.00 0.00 C ATOM 649 CG ASP A 350 -6.925 -3.663 12.214 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.339 -4.684 11.898 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.131 -3.324 13.368 1.00 0.00 O ATOM 0 H ASP A 350 -5.065 -2.031 10.213 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.981 -4.243 9.600 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.176 -1.713 11.314 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.521 -2.802 11.037 1.00 0.00 H new ATOM 656 N TRP A 351 -6.968 -2.522 7.424 1.00 0.00 N ATOM 657 CA TRP A 351 -7.574 -1.768 6.287 1.00 0.00 C ATOM 658 C TRP A 351 -7.532 -2.606 5.013 1.00 0.00 C ATOM 659 O TRP A 351 -6.735 -3.513 4.871 1.00 0.00 O ATOM 660 CB TRP A 351 -6.794 -0.480 6.070 1.00 0.00 C ATOM 661 CG TRP A 351 -6.833 -0.078 4.627 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.738 0.758 4.069 1.00 0.00 C ATOM 663 CD2 TRP A 351 -5.926 -0.467 3.559 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.438 0.908 2.723 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.326 0.171 2.364 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.804 -1.304 3.516 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.626 -0.017 1.167 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.100 -1.494 2.319 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.509 -0.850 1.147 1.00 0.00 C ATOM 0 H TRP A 351 -6.174 -3.115 7.181 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.613 -1.540 6.524 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.215 0.315 6.686 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.760 -0.616 6.388 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.559 1.231 4.586 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -7.972 1.490 2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.478 -1.808 4.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -5.949 0.480 0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.236 -2.142 2.302 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -3.960 -0.998 0.228 1.00 0.00 H new ATOM 680 N ARG A 352 -8.386 -2.296 4.083 1.00 0.00 N ATOM 681 CA ARG A 352 -8.420 -3.046 2.804 1.00 0.00 C ATOM 682 C ARG A 352 -8.557 -2.047 1.650 1.00 0.00 C ATOM 683 O ARG A 352 -9.032 -0.944 1.830 1.00 0.00 O ATOM 684 CB ARG A 352 -9.612 -3.998 2.818 1.00 0.00 C ATOM 685 CG ARG A 352 -9.423 -5.035 3.923 1.00 0.00 C ATOM 686 CD ARG A 352 -10.516 -6.094 3.805 1.00 0.00 C ATOM 687 NE ARG A 352 -10.234 -6.971 2.633 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.857 -8.110 2.506 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.723 -8.485 3.406 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.612 -8.877 1.479 1.00 0.00 N ATOM 0 H ARG A 352 -9.071 -1.544 4.157 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.504 -3.623 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.534 -3.441 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.706 -4.494 1.852 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.440 -5.498 3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.468 -4.555 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.560 -6.690 4.717 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.489 -5.616 3.690 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.554 -6.680 1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -11.914 -7.887 4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.210 -9.376 3.306 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -9.933 -8.586 0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.099 -9.768 1.380 1.00 0.00 H new ATOM 704 N CYS A 353 -8.136 -2.414 0.469 1.00 0.00 N ATOM 705 CA CYS A 353 -8.241 -1.468 -0.679 1.00 0.00 C ATOM 706 C CYS A 353 -9.634 -1.585 -1.318 1.00 0.00 C ATOM 707 O CYS A 353 -10.391 -2.479 -0.992 1.00 0.00 O ATOM 708 CB CYS A 353 -7.162 -1.801 -1.707 1.00 0.00 C ATOM 709 SG CYS A 353 -7.769 -3.085 -2.817 1.00 0.00 S ATOM 0 H CYS A 353 -7.726 -3.322 0.251 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.099 -0.446 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.898 -0.909 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.256 -2.139 -1.203 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.512 -4.254 -2.310 1.00 0.00 H new ATOM 714 N PRO A 354 -9.991 -0.687 -2.211 1.00 0.00 N ATOM 715 CA PRO A 354 -11.335 -0.710 -2.867 1.00 0.00 C ATOM 716 C PRO A 354 -11.564 -1.967 -3.713 1.00 0.00 C ATOM 717 O PRO A 354 -12.680 -2.412 -3.889 1.00 0.00 O ATOM 718 CB PRO A 354 -11.346 0.538 -3.762 1.00 0.00 C ATOM 719 CG PRO A 354 -10.210 1.387 -3.294 1.00 0.00 C ATOM 720 CD PRO A 354 -9.172 0.429 -2.716 1.00 0.00 C ATOM 0 HA PRO A 354 -12.130 -0.718 -2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.225 0.268 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.293 1.071 -3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.791 1.964 -4.118 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.542 2.101 -2.541 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.463 0.097 -3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.592 0.896 -1.920 1.00 0.00 H new ATOM 823 N ALA B 363 -3.587 -1.926 7.306 1.00 0.00 N ATOM 824 CA ALA B 363 -2.577 -1.868 6.215 1.00 0.00 C ATOM 825 C ALA B 363 -1.186 -2.046 6.802 1.00 0.00 C ATOM 826 O ALA B 363 -0.926 -1.684 7.934 1.00 0.00 O ATOM 827 CB ALA B 363 -2.649 -0.513 5.507 1.00 0.00 C ATOM 0 HA ALA B 363 -2.783 -2.663 5.499 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -1.906 -0.479 4.710 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.644 -0.377 5.082 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.448 0.283 6.224 1.00 0.00 H new ATOM 835 N ARG B 364 -0.288 -2.590 6.035 1.00 0.00 N ATOM 836 CA ARG B 364 1.098 -2.789 6.535 1.00 0.00 C ATOM 837 C ARG B 364 2.044 -1.889 5.740 1.00 0.00 C ATOM 838 O ARG B 364 1.952 -1.781 4.533 1.00 0.00 O ATOM 839 CB ARG B 364 1.467 -4.262 6.375 1.00 0.00 C ATOM 840 CG ARG B 364 0.760 -5.063 7.469 1.00 0.00 C ATOM 841 CD ARG B 364 0.545 -6.499 6.995 1.00 0.00 C ATOM 842 NE ARG B 364 0.043 -7.326 8.128 1.00 0.00 N ATOM 843 CZ ARG B 364 -1.151 -7.116 8.612 1.00 0.00 C ATOM 844 NH1 ARG B 364 -1.910 -6.186 8.099 1.00 0.00 N ATOM 845 NH2 ARG B 364 -1.587 -7.835 9.610 1.00 0.00 N ATOM 0 H ARG B 364 -0.454 -2.907 5.080 1.00 0.00 H new ATOM 0 HA ARG B 364 1.177 -2.523 7.589 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.169 -4.622 5.390 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.547 -4.392 6.449 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.356 -5.056 8.382 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.198 -4.602 7.710 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.169 -6.519 6.172 1.00 0.00 H new ATOM 0 HD3 ARG B 364 1.480 -6.912 6.616 1.00 0.00 H new ATOM 0 HE ARG B 364 0.633 -8.057 8.526 1.00 0.00 H new ATOM 0 HH11 ARG B 364 -1.570 -5.623 7.319 1.00 0.00 H new ATOM 0 HH12 ARG B 364 -2.843 -6.023 8.478 1.00 0.00 H new ATOM 0 HH21 ARG B 364 -0.995 -8.561 10.012 1.00 0.00 H new ATOM 0 HH22 ARG B 364 -2.520 -7.670 9.988 1.00 0.00 H new ATOM 859 N THR B 365 2.931 -1.214 6.418 1.00 0.00 N ATOM 860 CA THR B 365 3.865 -0.282 5.721 1.00 0.00 C ATOM 861 C THR B 365 4.978 -1.051 5.012 1.00 0.00 C ATOM 862 O THR B 365 5.542 -1.988 5.542 1.00 0.00 O ATOM 863 CB THR B 365 4.479 0.675 6.751 1.00 0.00 C ATOM 864 OG1 THR B 365 3.724 1.878 6.784 1.00 0.00 O ATOM 865 CG2 THR B 365 5.930 0.991 6.380 1.00 0.00 C ATOM 0 H THR B 365 3.050 -1.268 7.430 1.00 0.00 H new ATOM 0 HA THR B 365 3.306 0.278 4.972 1.00 0.00 H new ATOM 0 HB THR B 365 4.461 0.202 7.733 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.113 2.491 7.443 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.355 1.671 7.119 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.510 0.068 6.361 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.960 1.459 5.396 1.00 0.00 H new ATOM 873 N LYS B 366 5.308 -0.632 3.822 1.00 0.00 N ATOM 874 CA LYS B 366 6.402 -1.294 3.063 1.00 0.00 C ATOM 875 C LYS B 366 7.369 -0.210 2.587 1.00 0.00 C ATOM 876 O LYS B 366 6.964 0.901 2.279 1.00 0.00 O ATOM 877 CB LYS B 366 5.833 -2.043 1.858 1.00 0.00 C ATOM 878 CG LYS B 366 6.428 -3.449 1.794 1.00 0.00 C ATOM 879 CD LYS B 366 5.703 -4.357 2.791 1.00 0.00 C ATOM 880 CE LYS B 366 6.327 -5.752 2.763 1.00 0.00 C ATOM 881 NZ LYS B 366 7.813 -5.629 2.750 1.00 0.00 N ATOM 0 H LYS B 366 4.861 0.148 3.340 1.00 0.00 H new ATOM 0 HA LYS B 366 6.916 -2.013 3.701 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.747 -2.101 1.934 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.060 -1.500 0.940 1.00 0.00 H new ATOM 0 HG2 LYS B 366 6.333 -3.850 0.785 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.493 -3.415 2.024 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.770 -3.938 3.795 1.00 0.00 H new ATOM 0 HD3 LYS B 366 4.644 -4.416 2.540 1.00 0.00 H new ATOM 0 HE2 LYS B 366 6.006 -6.324 3.634 1.00 0.00 H new ATOM 0 HE3 LYS B 366 5.988 -6.296 1.882 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 8.236 -6.492 3.147 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 8.142 -5.500 1.772 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 8.098 -4.809 3.322 1.00 0.00 H new ATOM 895 N GLN B 367 8.641 -0.515 2.544 1.00 0.00 N ATOM 896 CA GLN B 367 9.650 0.500 2.117 1.00 0.00 C ATOM 897 C GLN B 367 10.418 0.015 0.888 1.00 0.00 C ATOM 898 O GLN B 367 10.561 -1.169 0.658 1.00 0.00 O ATOM 899 CB GLN B 367 10.638 0.715 3.264 1.00 0.00 C ATOM 900 CG GLN B 367 11.211 -0.633 3.703 1.00 0.00 C ATOM 901 CD GLN B 367 12.177 -0.425 4.869 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.761 -0.307 6.005 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.460 -0.372 4.635 1.00 0.00 N ATOM 0 H GLN B 367 9.025 -1.428 2.788 1.00 0.00 H new ATOM 0 HA GLN B 367 9.137 1.428 1.866 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.443 1.378 2.946 1.00 0.00 H new ATOM 0 HB3 GLN B 367 10.138 1.200 4.102 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.404 -1.303 4.001 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.728 -1.108 2.870 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.809 -0.471 3.682 1.00 0.00 H new ATOM 0 HE22 GLN B 367 14.114 -0.232 5.405 1.00 0.00 H new