USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=11 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 -45:sc= -3.99! USER MOD Set 1.2: A 330 CYS SG : rot 180:sc= 0.273 USER MOD Set 1.3: A 353 CYS SG : rot 135:sc= -4.55! USER MOD Set 2.1: A 312 CYS SG : rot -144:sc= 1.21 USER MOD Set 2.2: A 315 CYS SG : rot 131:sc= 0.277 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -2.93! C(o=-3.9!,f=-5!) USER MOD Set 2.4: A 338 CYS SG : rot 46:sc= -2.47! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.284 K(o=-0.28,f=-1) USER MOD Single : A 333 SER OG : rot 180:sc= -0.0478 USER MOD Single : A 334 TYR OH : rot 74:sc= 1.11 USER MOD Single : A 336 THR OG1 : rot -172:sc= -2.73! USER MOD Single : A 344 HIS : no HD1:sc= -0.408 K(o=-0.41,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= -1.09 USER MOD Single : B 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 367 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.771 -3.297 -4.333 1.00 0.00 N ATOM 82 CA VAL A 311 5.794 -1.810 -4.327 1.00 0.00 C ATOM 83 C VAL A 311 4.446 -1.277 -4.819 1.00 0.00 C ATOM 84 O VAL A 311 3.643 -2.006 -5.364 1.00 0.00 O ATOM 85 CB VAL A 311 6.913 -1.330 -5.244 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.267 -1.629 -4.598 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.817 -2.072 -6.578 1.00 0.00 C ATOM 0 HA VAL A 311 5.971 -1.443 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 311 6.818 -0.257 -5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 311 9.067 -1.286 -5.254 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.336 -1.112 -3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.365 -2.703 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.614 -1.734 -7.240 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.917 -3.144 -6.406 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.851 -1.867 -7.039 1.00 0.00 H new ATOM 97 N CYS A 312 4.190 -0.013 -4.628 1.00 0.00 N ATOM 98 CA CYS A 312 2.891 0.558 -5.067 1.00 0.00 C ATOM 99 C CYS A 312 2.617 0.125 -6.501 1.00 0.00 C ATOM 100 O CYS A 312 3.311 0.501 -7.426 1.00 0.00 O ATOM 101 CB CYS A 312 2.967 2.081 -4.983 1.00 0.00 C ATOM 102 SG CYS A 312 1.585 2.834 -5.879 1.00 0.00 S ATOM 0 H CYS A 312 4.827 0.649 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 312 2.084 0.202 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.946 2.395 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.912 2.428 -5.402 1.00 0.00 H new ATOM 0 HG CYS A 312 1.985 3.930 -6.452 1.00 0.00 H new ATOM 107 N LEU A 313 1.609 -0.676 -6.682 1.00 0.00 N ATOM 108 CA LEU A 313 1.271 -1.168 -8.041 1.00 0.00 C ATOM 109 C LEU A 313 1.118 0.017 -8.997 1.00 0.00 C ATOM 110 O LEU A 313 1.555 -0.028 -10.130 1.00 0.00 O ATOM 111 CB LEU A 313 -0.051 -1.944 -7.964 1.00 0.00 C ATOM 112 CG LEU A 313 0.192 -3.460 -7.961 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.965 -3.879 -9.214 1.00 0.00 C ATOM 114 CD2 LEU A 313 0.979 -3.851 -6.710 1.00 0.00 C ATOM 0 H LEU A 313 0.999 -1.014 -5.938 1.00 0.00 H new ATOM 0 HA LEU A 313 2.065 -1.818 -8.410 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.591 -1.658 -7.061 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.682 -1.676 -8.811 1.00 0.00 H new ATOM 0 HG LEU A 313 -0.770 -3.972 -7.958 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.129 -4.956 -9.197 1.00 0.00 H new ATOM 0 HD12 LEU A 313 0.391 -3.614 -10.102 1.00 0.00 H new ATOM 0 HD13 LEU A 313 1.926 -3.366 -9.237 1.00 0.00 H new ATOM 0 HD21 LEU A 313 1.150 -4.927 -6.710 1.00 0.00 H new ATOM 0 HD22 LEU A 313 1.937 -3.331 -6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 313 0.411 -3.574 -5.822 1.00 0.00 H new ATOM 126 N LEU A 314 0.497 1.075 -8.556 1.00 0.00 N ATOM 127 CA LEU A 314 0.313 2.253 -9.446 1.00 0.00 C ATOM 128 C LEU A 314 1.670 2.900 -9.760 1.00 0.00 C ATOM 129 O LEU A 314 1.953 3.232 -10.894 1.00 0.00 O ATOM 130 CB LEU A 314 -0.622 3.251 -8.759 1.00 0.00 C ATOM 131 CG LEU A 314 -1.924 2.541 -8.372 1.00 0.00 C ATOM 132 CD1 LEU A 314 -2.924 3.546 -7.803 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.528 1.884 -9.608 1.00 0.00 C ATOM 0 H LEU A 314 0.109 1.174 -7.618 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.131 1.937 -10.390 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.142 3.665 -7.872 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -0.834 4.087 -9.426 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.704 1.786 -7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -3.845 3.029 -7.532 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.500 4.020 -6.918 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.142 4.307 -8.553 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.454 1.378 -9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.738 2.646 -10.359 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -1.824 1.158 -10.015 1.00 0.00 H new ATOM 145 N CYS A 315 2.522 3.070 -8.781 1.00 0.00 N ATOM 146 CA CYS A 315 3.859 3.679 -9.063 1.00 0.00 C ATOM 147 C CYS A 315 4.858 2.571 -9.367 1.00 0.00 C ATOM 148 O CYS A 315 5.319 2.416 -10.481 1.00 0.00 O ATOM 149 CB CYS A 315 4.385 4.462 -7.856 1.00 0.00 C ATOM 150 SG CYS A 315 3.231 5.767 -7.396 1.00 0.00 S ATOM 0 H CYS A 315 2.353 2.817 -7.808 1.00 0.00 H new ATOM 0 HA CYS A 315 3.744 4.358 -9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.533 3.786 -7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.357 4.895 -8.092 1.00 0.00 H new ATOM 0 HG CYS A 315 3.000 5.711 -6.118 1.00 0.00 H new ATOM 155 N GLY A 316 5.214 1.818 -8.366 1.00 0.00 N ATOM 156 CA GLY A 316 6.204 0.732 -8.554 1.00 0.00 C ATOM 157 C GLY A 316 7.493 1.136 -7.844 1.00 0.00 C ATOM 158 O GLY A 316 8.459 0.400 -7.808 1.00 0.00 O ATOM 0 H GLY A 316 4.855 1.912 -7.416 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.823 -0.205 -8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.390 0.566 -9.615 1.00 0.00 H new ATOM 162 N SER A 317 7.506 2.305 -7.260 1.00 0.00 N ATOM 163 CA SER A 317 8.717 2.763 -6.530 1.00 0.00 C ATOM 164 C SER A 317 8.631 2.270 -5.088 1.00 0.00 C ATOM 165 O SER A 317 9.629 1.987 -4.456 1.00 0.00 O ATOM 166 CB SER A 317 8.783 4.289 -6.550 1.00 0.00 C ATOM 167 OG SER A 317 8.753 4.744 -7.897 1.00 0.00 O ATOM 0 H SER A 317 6.726 2.962 -7.259 1.00 0.00 H new ATOM 0 HA SER A 317 9.613 2.365 -7.007 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.944 4.708 -5.994 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.694 4.631 -6.059 1.00 0.00 H new ATOM 0 HG SER A 317 8.793 5.723 -7.913 1.00 0.00 H new ATOM 173 N GLY A 318 7.433 2.163 -4.571 1.00 0.00 N ATOM 174 CA GLY A 318 7.241 1.687 -3.169 1.00 0.00 C ATOM 175 C GLY A 318 8.366 2.204 -2.275 1.00 0.00 C ATOM 176 O GLY A 318 8.775 1.547 -1.339 1.00 0.00 O ATOM 0 H GLY A 318 6.571 2.388 -5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.279 2.031 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.221 0.597 -3.147 1.00 0.00 H new ATOM 180 N ASN A 319 8.868 3.373 -2.551 1.00 0.00 N ATOM 181 CA ASN A 319 9.962 3.921 -1.715 1.00 0.00 C ATOM 182 C ASN A 319 9.370 4.675 -0.525 1.00 0.00 C ATOM 183 O ASN A 319 10.014 4.852 0.488 1.00 0.00 O ATOM 184 CB ASN A 319 10.790 4.883 -2.561 1.00 0.00 C ATOM 185 CG ASN A 319 10.086 6.240 -2.626 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.264 7.072 -1.757 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.290 6.502 -3.626 1.00 0.00 N ATOM 0 H ASN A 319 8.566 3.971 -3.320 1.00 0.00 H new ATOM 0 HA ASN A 319 10.590 3.109 -1.349 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.785 4.998 -2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.921 4.481 -3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.817 7.404 -3.679 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.140 5.805 -4.355 1.00 0.00 H new ATOM 194 N ASP A 320 8.144 5.116 -0.640 1.00 0.00 N ATOM 195 CA ASP A 320 7.513 5.860 0.487 1.00 0.00 C ATOM 196 C ASP A 320 7.169 4.880 1.609 1.00 0.00 C ATOM 197 O ASP A 320 6.059 4.396 1.709 1.00 0.00 O ATOM 198 CB ASP A 320 6.234 6.541 0.000 1.00 0.00 C ATOM 199 CG ASP A 320 5.918 7.733 0.907 1.00 0.00 C ATOM 200 OD1 ASP A 320 6.521 7.825 1.962 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.081 8.534 0.527 1.00 0.00 O ATOM 0 H ASP A 320 7.555 4.993 -1.464 1.00 0.00 H new ATOM 0 HA ASP A 320 8.207 6.615 0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 320 6.356 6.876 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.405 5.833 0.009 1.00 0.00 H new ATOM 206 N GLU A 321 8.119 4.580 2.446 1.00 0.00 N ATOM 207 CA GLU A 321 7.868 3.626 3.561 1.00 0.00 C ATOM 208 C GLU A 321 6.662 4.069 4.397 1.00 0.00 C ATOM 209 O GLU A 321 5.880 3.260 4.856 1.00 0.00 O ATOM 210 CB GLU A 321 9.109 3.572 4.458 1.00 0.00 C ATOM 211 CG GLU A 321 9.259 4.893 5.213 1.00 0.00 C ATOM 212 CD GLU A 321 10.592 4.903 5.965 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.266 3.886 5.948 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.917 5.927 6.542 1.00 0.00 O ATOM 0 H GLU A 321 9.066 4.957 2.406 1.00 0.00 H new ATOM 0 HA GLU A 321 7.657 2.642 3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 321 9.023 2.746 5.164 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.997 3.384 3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.217 5.730 4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.433 5.020 5.913 1.00 0.00 H new ATOM 221 N ASP A 322 6.523 5.339 4.626 1.00 0.00 N ATOM 222 CA ASP A 322 5.393 5.828 5.463 1.00 0.00 C ATOM 223 C ASP A 322 4.061 5.813 4.704 1.00 0.00 C ATOM 224 O ASP A 322 3.011 5.772 5.315 1.00 0.00 O ATOM 225 CB ASP A 322 5.687 7.260 5.919 1.00 0.00 C ATOM 226 CG ASP A 322 6.886 7.259 6.870 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.195 6.207 7.402 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.476 8.313 7.048 1.00 0.00 O ATOM 0 H ASP A 322 7.144 6.065 4.270 1.00 0.00 H new ATOM 0 HA ASP A 322 5.301 5.157 6.317 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.895 7.892 5.056 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.814 7.680 6.418 1.00 0.00 H new ATOM 233 N ARG A 323 4.072 5.901 3.397 1.00 0.00 N ATOM 234 CA ARG A 323 2.772 5.951 2.659 1.00 0.00 C ATOM 235 C ARG A 323 2.428 4.643 1.934 1.00 0.00 C ATOM 236 O ARG A 323 1.303 4.468 1.516 1.00 0.00 O ATOM 237 CB ARG A 323 2.816 7.086 1.639 1.00 0.00 C ATOM 238 CG ARG A 323 3.195 8.393 2.342 1.00 0.00 C ATOM 239 CD ARG A 323 2.190 8.687 3.454 1.00 0.00 C ATOM 240 NE ARG A 323 2.182 10.148 3.744 1.00 0.00 N ATOM 241 CZ ARG A 323 3.123 10.673 4.480 1.00 0.00 C ATOM 242 NH1 ARG A 323 4.073 9.917 4.958 1.00 0.00 N ATOM 243 NH2 ARG A 323 3.114 11.952 4.734 1.00 0.00 N ATOM 0 H ARG A 323 4.910 5.940 2.817 1.00 0.00 H new ATOM 0 HA ARG A 323 1.995 6.115 3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.541 6.858 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.846 7.190 1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 323 4.200 8.316 2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 323 3.209 9.213 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 323 1.194 8.360 3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.452 8.129 4.353 1.00 0.00 H new ATOM 0 HE ARG A 323 1.441 10.738 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 323 4.079 8.917 4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 323 4.809 10.326 5.533 1.00 0.00 H new ATOM 0 HH21 ARG A 323 2.372 12.542 4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 323 3.849 12.363 5.309 1.00 0.00 H new ATOM 257 N LEU A 324 3.336 3.721 1.747 1.00 0.00 N ATOM 258 CA LEU A 324 2.916 2.496 1.016 1.00 0.00 C ATOM 259 C LEU A 324 2.116 1.576 1.942 1.00 0.00 C ATOM 260 O LEU A 324 2.636 1.054 2.908 1.00 0.00 O ATOM 261 CB LEU A 324 4.130 1.730 0.481 1.00 0.00 C ATOM 262 CG LEU A 324 3.653 0.770 -0.612 1.00 0.00 C ATOM 263 CD1 LEU A 324 4.844 0.144 -1.330 1.00 0.00 C ATOM 264 CD2 LEU A 324 2.799 -0.332 0.005 1.00 0.00 C ATOM 0 H LEU A 324 4.308 3.759 2.054 1.00 0.00 H new ATOM 0 HA LEU A 324 2.295 2.808 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.869 2.423 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.615 1.177 1.286 1.00 0.00 H new ATOM 0 HG LEU A 324 3.061 1.333 -1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 324 4.486 -0.536 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 324 5.447 0.929 -1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 324 5.451 -0.409 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 324 2.462 -1.012 -0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 324 3.390 -0.884 0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 324 1.934 0.111 0.498 1.00 0.00 H new ATOM 276 N LEU A 325 0.862 1.348 1.635 1.00 0.00 N ATOM 277 CA LEU A 325 0.036 0.434 2.476 1.00 0.00 C ATOM 278 C LEU A 325 -0.226 -0.846 1.677 1.00 0.00 C ATOM 279 O LEU A 325 -0.607 -0.794 0.525 1.00 0.00 O ATOM 280 CB LEU A 325 -1.311 1.079 2.840 1.00 0.00 C ATOM 281 CG LEU A 325 -1.447 2.457 2.194 1.00 0.00 C ATOM 282 CD1 LEU A 325 -1.824 2.279 0.729 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.551 3.236 2.902 1.00 0.00 C ATOM 0 H LEU A 325 0.377 1.757 0.837 1.00 0.00 H new ATOM 0 HA LEU A 325 0.573 0.220 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.127 0.436 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.394 1.171 3.923 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.505 2.999 2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.924 3.257 0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.047 1.708 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.771 1.744 0.659 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.652 4.220 2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.493 2.695 2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.298 3.350 3.956 1.00 0.00 H new ATOM 295 N LEU A 326 -0.028 -1.993 2.265 1.00 0.00 N ATOM 296 CA LEU A 326 -0.272 -3.258 1.515 1.00 0.00 C ATOM 297 C LEU A 326 -1.659 -3.797 1.849 1.00 0.00 C ATOM 298 O LEU A 326 -2.009 -3.969 3.001 1.00 0.00 O ATOM 299 CB LEU A 326 0.801 -4.288 1.889 1.00 0.00 C ATOM 300 CG LEU A 326 0.362 -5.706 1.490 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.543 -6.446 0.872 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.107 -6.458 2.737 1.00 0.00 C ATOM 0 H LEU A 326 0.290 -2.110 3.227 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.221 -3.062 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.738 -4.040 1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.990 -4.250 2.962 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.452 -5.647 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.234 -7.452 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 326 1.886 -5.909 -0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.354 -6.507 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.419 -7.465 2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.711 -6.517 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.947 -5.929 3.187 1.00 0.00 H new ATOM 314 N CYS A 327 -2.453 -4.066 0.841 1.00 0.00 N ATOM 315 CA CYS A 327 -3.824 -4.599 1.100 1.00 0.00 C ATOM 316 C CYS A 327 -3.763 -6.120 1.166 1.00 0.00 C ATOM 317 O CYS A 327 -3.311 -6.783 0.251 1.00 0.00 O ATOM 318 CB CYS A 327 -4.787 -4.153 -0.001 1.00 0.00 C ATOM 319 SG CYS A 327 -5.693 -5.584 -0.664 1.00 0.00 S ATOM 0 H CYS A 327 -2.212 -3.940 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.191 -4.208 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.490 -3.421 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.233 -3.662 -0.801 1.00 0.00 H new ATOM 0 HG CYS A 327 -4.866 -6.566 -0.865 1.00 0.00 H new ATOM 324 N ASP A 328 -4.203 -6.668 2.261 1.00 0.00 N ATOM 325 CA ASP A 328 -4.172 -8.146 2.444 1.00 0.00 C ATOM 326 C ASP A 328 -5.262 -8.823 1.609 1.00 0.00 C ATOM 327 O ASP A 328 -5.095 -9.933 1.140 1.00 0.00 O ATOM 328 CB ASP A 328 -4.397 -8.468 3.921 1.00 0.00 C ATOM 329 CG ASP A 328 -3.223 -7.940 4.749 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.179 -7.690 4.170 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.389 -7.792 5.949 1.00 0.00 O ATOM 0 H ASP A 328 -4.589 -6.148 3.049 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.202 -8.520 2.115 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.328 -8.017 4.264 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.495 -9.545 4.057 1.00 0.00 H new ATOM 336 N GLY A 329 -6.387 -8.188 1.446 1.00 0.00 N ATOM 337 CA GLY A 329 -7.492 -8.816 0.674 1.00 0.00 C ATOM 338 C GLY A 329 -7.029 -9.163 -0.741 1.00 0.00 C ATOM 339 O GLY A 329 -7.002 -10.312 -1.132 1.00 0.00 O ATOM 0 H GLY A 329 -6.589 -7.259 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.832 -9.718 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.343 -8.136 0.628 1.00 0.00 H new ATOM 343 N CYS A 330 -6.673 -8.179 -1.512 1.00 0.00 N ATOM 344 CA CYS A 330 -6.224 -8.450 -2.906 1.00 0.00 C ATOM 345 C CYS A 330 -5.060 -7.535 -3.276 1.00 0.00 C ATOM 346 O CYS A 330 -3.945 -7.982 -3.457 1.00 0.00 O ATOM 347 CB CYS A 330 -7.375 -8.208 -3.872 1.00 0.00 C ATOM 348 SG CYS A 330 -8.445 -6.889 -3.254 1.00 0.00 S ATOM 0 H CYS A 330 -6.673 -7.196 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.898 -9.488 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -6.985 -7.939 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -7.952 -9.124 -3.998 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.420 -6.694 -4.091 1.00 0.00 H new ATOM 353 N ASP A 331 -5.316 -6.261 -3.406 1.00 0.00 N ATOM 354 CA ASP A 331 -4.228 -5.317 -3.782 1.00 0.00 C ATOM 355 C ASP A 331 -2.955 -5.697 -3.038 1.00 0.00 C ATOM 356 O ASP A 331 -2.993 -6.162 -1.919 1.00 0.00 O ATOM 357 CB ASP A 331 -4.633 -3.893 -3.395 1.00 0.00 C ATOM 358 CG ASP A 331 -5.184 -3.131 -4.613 1.00 0.00 C ATOM 359 OD1 ASP A 331 -4.905 -3.536 -5.728 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.869 -2.145 -4.403 1.00 0.00 O ATOM 0 H ASP A 331 -6.232 -5.834 -3.268 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.056 -5.368 -4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.388 -3.926 -2.609 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.772 -3.363 -2.988 1.00 0.00 H new ATOM 365 N ASP A 332 -1.828 -5.522 -3.659 1.00 0.00 N ATOM 366 CA ASP A 332 -0.555 -5.893 -2.998 1.00 0.00 C ATOM 367 C ASP A 332 0.056 -4.674 -2.317 1.00 0.00 C ATOM 368 O ASP A 332 0.178 -4.630 -1.113 1.00 0.00 O ATOM 369 CB ASP A 332 0.421 -6.427 -4.047 1.00 0.00 C ATOM 370 CG ASP A 332 1.515 -7.245 -3.358 1.00 0.00 C ATOM 371 OD1 ASP A 332 1.523 -7.280 -2.139 1.00 0.00 O ATOM 372 OD2 ASP A 332 2.323 -7.828 -4.063 1.00 0.00 O ATOM 0 H ASP A 332 -1.734 -5.137 -4.599 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.752 -6.660 -2.248 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.109 -7.046 -4.771 1.00 0.00 H new ATOM 0 HB3 ASP A 332 0.865 -5.600 -4.600 1.00 0.00 H new ATOM 377 N SER A 333 0.444 -3.688 -3.075 1.00 0.00 N ATOM 378 CA SER A 333 1.065 -2.485 -2.457 1.00 0.00 C ATOM 379 C SER A 333 0.480 -1.217 -3.071 1.00 0.00 C ATOM 380 O SER A 333 0.261 -1.134 -4.263 1.00 0.00 O ATOM 381 CB SER A 333 2.570 -2.540 -2.703 1.00 0.00 C ATOM 382 OG SER A 333 3.200 -3.211 -1.620 1.00 0.00 O ATOM 0 H SER A 333 0.359 -3.663 -4.091 1.00 0.00 H new ATOM 0 HA SER A 333 0.862 -2.471 -1.386 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.778 -3.060 -3.638 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.971 -1.531 -2.803 1.00 0.00 H new ATOM 0 HG SER A 333 4.167 -3.249 -1.777 1.00 0.00 H new ATOM 388 N TYR A 334 0.218 -0.223 -2.260 1.00 0.00 N ATOM 389 CA TYR A 334 -0.358 1.039 -2.797 1.00 0.00 C ATOM 390 C TYR A 334 0.031 2.213 -1.901 1.00 0.00 C ATOM 391 O TYR A 334 0.397 2.036 -0.762 1.00 0.00 O ATOM 392 CB TYR A 334 -1.887 0.927 -2.835 1.00 0.00 C ATOM 393 CG TYR A 334 -2.308 0.071 -4.004 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.262 -1.324 -3.908 1.00 0.00 C ATOM 395 CD2 TYR A 334 -2.734 0.676 -5.189 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.637 -2.113 -5.001 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.116 -0.111 -6.281 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.065 -1.507 -6.187 1.00 0.00 C ATOM 399 OH TYR A 334 -3.435 -2.285 -7.266 1.00 0.00 O ATOM 0 H TYR A 334 0.379 -0.234 -1.253 1.00 0.00 H new ATOM 0 HA TYR A 334 0.029 1.205 -3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.252 0.493 -1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.331 1.919 -2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -1.937 -1.792 -2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -2.769 1.753 -5.262 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.596 -3.190 -4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.450 0.358 -7.195 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.309 -2.693 -7.091 1.00 0.00 H new ATOM 409 N HIS A 335 -0.065 3.413 -2.402 1.00 0.00 N ATOM 410 CA HIS A 335 0.268 4.602 -1.577 1.00 0.00 C ATOM 411 C HIS A 335 -1.029 5.253 -1.114 1.00 0.00 C ATOM 412 O HIS A 335 -2.029 5.220 -1.804 1.00 0.00 O ATOM 413 CB HIS A 335 1.030 5.623 -2.413 1.00 0.00 C ATOM 414 CG HIS A 335 2.472 5.231 -2.556 1.00 0.00 C ATOM 415 ND1 HIS A 335 3.061 5.027 -3.798 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.456 4.995 -1.626 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.344 4.676 -3.577 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.630 4.644 -2.276 1.00 0.00 N ATOM 0 H HIS A 335 -0.362 3.620 -3.355 1.00 0.00 H new ATOM 0 HA HIS A 335 0.877 4.288 -0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.572 5.706 -3.399 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.961 6.605 -1.946 1.00 0.00 H new ATOM 0 HD2 HIS A 335 3.334 5.071 -0.556 1.00 0.00 H new ATOM 0 HE1 HIS A 335 5.053 4.449 -4.359 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.526 4.410 -1.847 1.00 0.00 H new ATOM 426 N THR A 336 -1.029 5.854 0.036 1.00 0.00 N ATOM 427 CA THR A 336 -2.271 6.511 0.516 1.00 0.00 C ATOM 428 C THR A 336 -2.743 7.524 -0.535 1.00 0.00 C ATOM 429 O THR A 336 -3.925 7.730 -0.720 1.00 0.00 O ATOM 430 CB THR A 336 -1.995 7.232 1.845 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.226 7.596 2.448 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.160 8.492 1.599 1.00 0.00 C ATOM 0 H THR A 336 -0.227 5.920 0.663 1.00 0.00 H new ATOM 0 HA THR A 336 -3.045 5.760 0.673 1.00 0.00 H new ATOM 0 HB THR A 336 -1.443 6.562 2.504 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.053 8.164 3.228 1.00 0.00 H new ATOM 0 HG21 THR A 336 -0.971 8.994 2.548 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.211 8.216 1.139 1.00 0.00 H new ATOM 0 HG23 THR A 336 -1.703 9.164 0.935 1.00 0.00 H new ATOM 440 N PHE A 337 -1.828 8.172 -1.213 1.00 0.00 N ATOM 441 CA PHE A 337 -2.229 9.186 -2.230 1.00 0.00 C ATOM 442 C PHE A 337 -2.530 8.537 -3.585 1.00 0.00 C ATOM 443 O PHE A 337 -3.191 9.121 -4.420 1.00 0.00 O ATOM 444 CB PHE A 337 -1.108 10.216 -2.394 1.00 0.00 C ATOM 445 CG PHE A 337 0.232 9.522 -2.513 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.683 9.066 -3.759 1.00 0.00 C ATOM 447 CD2 PHE A 337 1.025 9.342 -1.373 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.929 8.428 -3.863 1.00 0.00 C ATOM 449 CE2 PHE A 337 2.268 8.707 -1.477 1.00 0.00 C ATOM 450 CZ PHE A 337 2.720 8.250 -2.721 1.00 0.00 C ATOM 0 H PHE A 337 -0.822 8.041 -1.105 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.139 9.673 -1.880 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.290 10.823 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.100 10.893 -1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 337 0.072 9.205 -4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.677 9.693 -0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 337 2.277 8.075 -4.822 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.879 8.569 -0.597 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.679 7.760 -2.800 1.00 0.00 H new ATOM 460 N CYS A 338 -2.052 7.350 -3.826 1.00 0.00 N ATOM 461 CA CYS A 338 -2.322 6.704 -5.138 1.00 0.00 C ATOM 462 C CYS A 338 -3.670 5.989 -5.097 1.00 0.00 C ATOM 463 O CYS A 338 -4.097 5.388 -6.063 1.00 0.00 O ATOM 464 CB CYS A 338 -1.222 5.695 -5.431 1.00 0.00 C ATOM 465 SG CYS A 338 0.335 6.565 -5.698 1.00 0.00 S ATOM 0 H CYS A 338 -1.489 6.802 -3.175 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.346 7.464 -5.919 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.123 4.997 -4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.478 5.107 -6.312 1.00 0.00 H new ATOM 0 HG CYS A 338 0.490 7.469 -4.777 1.00 0.00 H new ATOM 470 N LEU A 339 -4.333 6.027 -3.978 1.00 0.00 N ATOM 471 CA LEU A 339 -5.640 5.329 -3.863 1.00 0.00 C ATOM 472 C LEU A 339 -6.800 6.319 -4.000 1.00 0.00 C ATOM 473 O LEU A 339 -7.192 6.705 -5.084 1.00 0.00 O ATOM 474 CB LEU A 339 -5.697 4.656 -2.494 1.00 0.00 C ATOM 475 CG LEU A 339 -5.064 3.276 -2.597 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.403 2.930 -1.272 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.143 2.247 -2.915 1.00 0.00 C ATOM 0 H LEU A 339 -4.025 6.513 -3.136 1.00 0.00 H new ATOM 0 HA LEU A 339 -5.732 4.591 -4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.169 5.259 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.730 4.573 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.316 3.271 -3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -3.948 1.942 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.635 3.669 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.152 2.931 -0.480 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.692 1.258 -2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -6.890 2.246 -2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.620 2.500 -3.862 1.00 0.00 H new ATOM 489 N ILE A 340 -7.337 6.726 -2.890 1.00 0.00 N ATOM 490 CA ILE A 340 -8.467 7.690 -2.873 1.00 0.00 C ATOM 491 C ILE A 340 -7.985 8.869 -2.030 1.00 0.00 C ATOM 492 O ILE A 340 -6.913 8.768 -1.469 1.00 0.00 O ATOM 493 CB ILE A 340 -9.678 6.995 -2.225 1.00 0.00 C ATOM 494 CG1 ILE A 340 -9.762 7.376 -0.746 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.506 5.479 -2.336 1.00 0.00 C ATOM 496 CD1 ILE A 340 -10.786 6.479 -0.046 1.00 0.00 C ATOM 0 H ILE A 340 -7.031 6.422 -1.966 1.00 0.00 H new ATOM 0 HA ILE A 340 -8.766 8.029 -3.865 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.589 7.308 -2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.785 7.267 -0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.050 8.422 -0.645 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.361 4.981 -1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.441 5.196 -3.387 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.593 5.178 -1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.847 6.750 1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -11.763 6.610 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.479 5.437 -0.136 1.00 0.00 H new ATOM 508 N PRO A 341 -8.715 9.966 -1.916 1.00 0.00 N ATOM 509 CA PRO A 341 -8.265 11.111 -1.094 1.00 0.00 C ATOM 510 C PRO A 341 -7.288 10.622 -0.013 1.00 0.00 C ATOM 511 O PRO A 341 -7.659 9.843 0.844 1.00 0.00 O ATOM 512 CB PRO A 341 -9.580 11.606 -0.505 1.00 0.00 C ATOM 513 CG PRO A 341 -10.611 11.326 -1.567 1.00 0.00 C ATOM 514 CD PRO A 341 -10.016 10.272 -2.524 1.00 0.00 C ATOM 0 HA PRO A 341 -7.726 11.888 -1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -9.818 11.086 0.423 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.533 12.670 -0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.534 10.959 -1.118 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -10.861 12.238 -2.109 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.648 9.386 -2.591 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -9.906 10.663 -3.536 1.00 0.00 H new ATOM 522 N PRO A 342 -6.028 10.987 -0.096 1.00 0.00 N ATOM 523 CA PRO A 342 -4.997 10.479 0.836 1.00 0.00 C ATOM 524 C PRO A 342 -5.526 10.169 2.231 1.00 0.00 C ATOM 525 O PRO A 342 -6.223 10.952 2.846 1.00 0.00 O ATOM 526 CB PRO A 342 -3.969 11.600 0.866 1.00 0.00 C ATOM 527 CG PRO A 342 -4.041 12.234 -0.488 1.00 0.00 C ATOM 528 CD PRO A 342 -5.434 11.931 -1.061 1.00 0.00 C ATOM 0 HA PRO A 342 -4.595 9.522 0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.196 12.321 1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -2.970 11.213 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -3.880 13.310 -0.418 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.263 11.837 -1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.033 12.837 -1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.368 11.493 -2.057 1.00 0.00 H new ATOM 536 N LEU A 343 -5.183 9.011 2.727 1.00 0.00 N ATOM 537 CA LEU A 343 -5.634 8.599 4.077 1.00 0.00 C ATOM 538 C LEU A 343 -4.837 9.382 5.122 1.00 0.00 C ATOM 539 O LEU A 343 -3.775 9.899 4.840 1.00 0.00 O ATOM 540 CB LEU A 343 -5.377 7.100 4.236 1.00 0.00 C ATOM 541 CG LEU A 343 -5.877 6.370 2.984 1.00 0.00 C ATOM 542 CD1 LEU A 343 -5.771 4.857 3.184 1.00 0.00 C ATOM 543 CD2 LEU A 343 -7.332 6.752 2.716 1.00 0.00 C ATOM 0 H LEU A 343 -4.601 8.327 2.243 1.00 0.00 H new ATOM 0 HA LEU A 343 -6.697 8.803 4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.313 6.914 4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.889 6.722 5.121 1.00 0.00 H new ATOM 0 HG LEU A 343 -5.262 6.660 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -6.128 4.346 2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -4.731 4.586 3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -6.378 4.560 4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.686 6.233 1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -7.946 6.468 3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -7.403 7.828 2.560 1.00 0.00 H new ATOM 555 N HIS A 344 -5.339 9.490 6.321 1.00 0.00 N ATOM 556 CA HIS A 344 -4.598 10.257 7.360 1.00 0.00 C ATOM 557 C HIS A 344 -3.242 9.604 7.607 1.00 0.00 C ATOM 558 O HIS A 344 -2.235 10.272 7.741 1.00 0.00 O ATOM 559 CB HIS A 344 -5.399 10.272 8.662 1.00 0.00 C ATOM 560 CG HIS A 344 -4.544 10.848 9.754 1.00 0.00 C ATOM 561 ND1 HIS A 344 -3.647 11.881 9.523 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.427 10.541 11.088 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.032 12.154 10.688 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.472 11.366 11.671 1.00 0.00 N ATOM 0 H HIS A 344 -6.224 9.083 6.624 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.453 11.280 7.014 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.305 10.866 8.540 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.713 9.261 8.923 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.990 9.777 11.604 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.277 12.916 10.812 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -3.171 11.368 12.646 1.00 0.00 H new ATOM 573 N ASP A 345 -3.201 8.306 7.662 1.00 0.00 N ATOM 574 CA ASP A 345 -1.903 7.618 7.892 1.00 0.00 C ATOM 575 C ASP A 345 -2.024 6.159 7.460 1.00 0.00 C ATOM 576 O ASP A 345 -3.083 5.702 7.088 1.00 0.00 O ATOM 577 CB ASP A 345 -1.534 7.682 9.374 1.00 0.00 C ATOM 578 CG ASP A 345 -0.044 7.380 9.542 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.631 7.245 8.534 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.398 7.290 10.676 1.00 0.00 O ATOM 0 H ASP A 345 -4.008 7.691 7.558 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.125 8.112 7.310 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.763 8.670 9.774 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.128 6.963 9.939 1.00 0.00 H new ATOM 585 N VAL A 346 -0.945 5.429 7.505 1.00 0.00 N ATOM 586 CA VAL A 346 -0.995 3.996 7.092 1.00 0.00 C ATOM 587 C VAL A 346 -1.697 3.167 8.186 1.00 0.00 C ATOM 588 O VAL A 346 -1.192 3.048 9.284 1.00 0.00 O ATOM 589 CB VAL A 346 0.433 3.478 6.916 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.463 1.973 7.187 1.00 0.00 C ATOM 591 CG2 VAL A 346 0.901 3.748 5.485 1.00 0.00 C ATOM 0 H VAL A 346 -0.030 5.761 7.810 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.545 3.906 6.155 1.00 0.00 H new ATOM 0 HB VAL A 346 1.095 3.988 7.616 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.480 1.601 7.062 1.00 0.00 H new ATOM 0 HG12 VAL A 346 0.129 1.780 8.206 1.00 0.00 H new ATOM 0 HG13 VAL A 346 -0.198 1.464 6.486 1.00 0.00 H new ATOM 0 HG21 VAL A 346 1.919 3.379 5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 346 0.241 3.238 4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.877 4.820 5.291 1.00 0.00 H new ATOM 601 N PRO A 347 -2.846 2.588 7.900 1.00 0.00 N ATOM 602 CA PRO A 347 -3.594 1.756 8.898 1.00 0.00 C ATOM 603 C PRO A 347 -2.694 0.725 9.599 1.00 0.00 C ATOM 604 O PRO A 347 -1.666 0.331 9.085 1.00 0.00 O ATOM 605 CB PRO A 347 -4.657 1.055 8.059 1.00 0.00 C ATOM 606 CG PRO A 347 -4.897 1.963 6.899 1.00 0.00 C ATOM 607 CD PRO A 347 -3.569 2.657 6.614 1.00 0.00 C ATOM 0 HA PRO A 347 -4.004 2.366 9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.315 0.074 7.728 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.571 0.897 8.632 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.236 1.401 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.674 2.691 7.130 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.018 2.154 5.819 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.718 3.689 6.295 1.00 0.00 H new ATOM 615 N LYS A 348 -3.075 0.303 10.777 1.00 0.00 N ATOM 616 CA LYS A 348 -2.249 -0.674 11.541 1.00 0.00 C ATOM 617 C LYS A 348 -2.494 -2.112 11.063 1.00 0.00 C ATOM 618 O LYS A 348 -2.294 -3.054 11.807 1.00 0.00 O ATOM 619 CB LYS A 348 -2.606 -0.572 13.023 1.00 0.00 C ATOM 620 CG LYS A 348 -2.231 0.815 13.548 1.00 0.00 C ATOM 621 CD LYS A 348 -2.478 0.872 15.057 1.00 0.00 C ATOM 622 CE LYS A 348 -2.214 2.292 15.565 1.00 0.00 C ATOM 623 NZ LYS A 348 -3.319 2.708 16.474 1.00 0.00 N ATOM 0 H LYS A 348 -3.932 0.598 11.245 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.198 -0.436 11.379 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.672 -0.749 13.163 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.078 -1.340 13.588 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.184 1.027 13.332 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.822 1.579 13.043 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.504 0.580 15.279 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.827 0.164 15.570 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -1.261 2.330 16.093 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -2.141 2.982 14.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -3.140 3.673 16.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -4.221 2.687 15.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -3.369 2.055 17.282 1.00 0.00 H new ATOM 637 N GLY A 349 -2.909 -2.299 9.838 1.00 0.00 N ATOM 638 CA GLY A 349 -3.142 -3.689 9.337 1.00 0.00 C ATOM 639 C GLY A 349 -4.643 -3.988 9.256 1.00 0.00 C ATOM 640 O GLY A 349 -5.046 -5.024 8.770 1.00 0.00 O ATOM 0 H GLY A 349 -3.096 -1.556 9.165 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.688 -3.808 8.353 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.658 -4.406 10.000 1.00 0.00 H new ATOM 644 N ASP A 350 -5.474 -3.102 9.733 1.00 0.00 N ATOM 645 CA ASP A 350 -6.946 -3.357 9.689 1.00 0.00 C ATOM 646 C ASP A 350 -7.594 -2.583 8.537 1.00 0.00 C ATOM 647 O ASP A 350 -8.625 -1.962 8.704 1.00 0.00 O ATOM 648 CB ASP A 350 -7.575 -2.920 11.014 1.00 0.00 C ATOM 649 CG ASP A 350 -7.409 -1.408 11.189 1.00 0.00 C ATOM 650 OD1 ASP A 350 -7.054 -0.753 10.224 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.639 -0.932 12.289 1.00 0.00 O ATOM 0 H ASP A 350 -5.200 -2.213 10.151 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.113 -4.422 9.530 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -8.632 -3.184 11.030 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.102 -3.446 11.843 1.00 0.00 H new ATOM 656 N TRP A 351 -7.001 -2.607 7.373 1.00 0.00 N ATOM 657 CA TRP A 351 -7.592 -1.860 6.222 1.00 0.00 C ATOM 658 C TRP A 351 -7.540 -2.711 4.954 1.00 0.00 C ATOM 659 O TRP A 351 -6.758 -3.635 4.837 1.00 0.00 O ATOM 660 CB TRP A 351 -6.801 -0.579 6.006 1.00 0.00 C ATOM 661 CG TRP A 351 -6.910 -0.126 4.584 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.848 0.720 4.100 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.051 -0.470 3.464 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.614 0.916 2.747 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.515 0.202 2.310 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.923 -1.293 3.340 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.873 0.060 1.077 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.280 -1.437 2.103 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.753 -0.761 0.975 1.00 0.00 C ATOM 0 H TRP A 351 -6.137 -3.109 7.169 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.633 -1.625 6.443 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.172 0.201 6.671 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.754 -0.744 6.262 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.647 1.168 4.672 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.183 1.514 2.148 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.547 -1.820 4.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.243 0.584 0.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.413 -2.075 2.021 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.251 -0.875 0.026 1.00 0.00 H new ATOM 680 N ARG A 352 -8.375 -2.398 4.005 1.00 0.00 N ATOM 681 CA ARG A 352 -8.407 -3.168 2.736 1.00 0.00 C ATOM 682 C ARG A 352 -8.553 -2.191 1.560 1.00 0.00 C ATOM 683 O ARG A 352 -9.018 -1.082 1.726 1.00 0.00 O ATOM 684 CB ARG A 352 -9.594 -4.127 2.781 1.00 0.00 C ATOM 685 CG ARG A 352 -9.358 -5.182 3.858 1.00 0.00 C ATOM 686 CD ARG A 352 -10.447 -6.249 3.761 1.00 0.00 C ATOM 687 NE ARG A 352 -10.212 -7.097 2.558 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.762 -8.279 2.477 1.00 0.00 C ATOM 689 NH1 ARG A 352 -11.509 -8.717 3.451 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.563 -9.021 1.422 1.00 0.00 N ATOM 0 H ARG A 352 -9.045 -1.631 4.057 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.487 -3.738 2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.511 -3.577 2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.725 -4.606 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.375 -5.636 3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.371 -4.721 4.845 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.446 -6.866 4.659 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.428 -5.777 3.700 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.623 -6.755 1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -11.664 -8.137 4.276 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -11.939 -9.640 3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -9.978 -8.678 0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -10.993 -9.944 1.359 1.00 0.00 H new ATOM 704 N CYS A 353 -8.155 -2.580 0.371 1.00 0.00 N ATOM 705 CA CYS A 353 -8.278 -1.646 -0.787 1.00 0.00 C ATOM 706 C CYS A 353 -9.666 -1.802 -1.423 1.00 0.00 C ATOM 707 O CYS A 353 -10.444 -2.643 -1.020 1.00 0.00 O ATOM 708 CB CYS A 353 -7.191 -1.954 -1.819 1.00 0.00 C ATOM 709 SG CYS A 353 -7.805 -3.182 -2.992 1.00 0.00 S ATOM 0 H CYS A 353 -7.755 -3.494 0.157 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.155 -0.620 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -6.906 -1.043 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.296 -2.327 -1.320 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.494 -2.821 -4.201 1.00 0.00 H new ATOM 714 N PRO A 354 -9.997 -0.988 -2.399 1.00 0.00 N ATOM 715 CA PRO A 354 -11.334 -1.046 -3.064 1.00 0.00 C ATOM 716 C PRO A 354 -11.577 -2.369 -3.797 1.00 0.00 C ATOM 717 O PRO A 354 -12.693 -2.846 -3.880 1.00 0.00 O ATOM 718 CB PRO A 354 -11.315 0.123 -4.060 1.00 0.00 C ATOM 719 CG PRO A 354 -10.171 0.990 -3.643 1.00 0.00 C ATOM 720 CD PRO A 354 -9.152 0.060 -2.997 1.00 0.00 C ATOM 0 HA PRO A 354 -12.138 -0.978 -2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.183 -0.235 -5.081 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.255 0.675 -4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -9.740 1.506 -4.501 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.499 1.757 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.457 -0.350 -3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.554 0.575 -2.245 1.00 0.00 H new ATOM 823 N ALA B 363 -3.655 -2.069 7.254 1.00 0.00 N ATOM 824 CA ALA B 363 -2.666 -2.038 6.142 1.00 0.00 C ATOM 825 C ALA B 363 -1.268 -2.288 6.698 1.00 0.00 C ATOM 826 O ALA B 363 -0.993 -2.033 7.854 1.00 0.00 O ATOM 827 CB ALA B 363 -2.690 -0.667 5.460 1.00 0.00 C ATOM 0 HA ALA B 363 -2.923 -2.811 5.417 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -1.964 -0.652 4.647 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.686 -0.477 5.060 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.437 0.105 6.187 1.00 0.00 H new ATOM 835 N ARG B 364 -0.384 -2.772 5.874 1.00 0.00 N ATOM 836 CA ARG B 364 1.008 -3.031 6.331 1.00 0.00 C ATOM 837 C ARG B 364 1.949 -2.114 5.547 1.00 0.00 C ATOM 838 O ARG B 364 1.744 -1.851 4.379 1.00 0.00 O ATOM 839 CB ARG B 364 1.336 -4.506 6.097 1.00 0.00 C ATOM 840 CG ARG B 364 0.545 -5.350 7.098 1.00 0.00 C ATOM 841 CD ARG B 364 0.414 -6.779 6.577 1.00 0.00 C ATOM 842 NE ARG B 364 1.752 -7.434 6.567 1.00 0.00 N ATOM 843 CZ ARG B 364 1.991 -8.415 5.739 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.058 -8.823 4.922 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.164 -8.988 5.730 1.00 0.00 N ATOM 0 H ARG B 364 -0.567 -3.001 4.897 1.00 0.00 H new ATOM 0 HA ARG B 364 1.124 -2.822 7.394 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.081 -4.792 5.077 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.405 -4.679 6.219 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.048 -5.350 8.065 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.443 -4.917 7.252 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.274 -7.344 7.206 1.00 0.00 H new ATOM 0 HD3 ARG B 364 -0.006 -6.773 5.571 1.00 0.00 H new ATOM 0 HE ARG B 364 2.481 -7.116 7.206 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.142 -8.375 4.930 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.246 -9.589 4.276 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.892 -8.669 6.369 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.352 -9.754 5.084 1.00 0.00 H new ATOM 859 N THR B 365 2.950 -1.580 6.194 1.00 0.00 N ATOM 860 CA THR B 365 3.868 -0.630 5.502 1.00 0.00 C ATOM 861 C THR B 365 4.984 -1.354 4.746 1.00 0.00 C ATOM 862 O THR B 365 5.567 -2.307 5.220 1.00 0.00 O ATOM 863 CB THR B 365 4.495 0.305 6.541 1.00 0.00 C ATOM 864 OG1 THR B 365 3.662 1.442 6.716 1.00 0.00 O ATOM 865 CG2 THR B 365 5.880 0.752 6.067 1.00 0.00 C ATOM 0 H THR B 365 3.172 -1.761 7.173 1.00 0.00 H new ATOM 0 HA THR B 365 3.281 -0.069 4.775 1.00 0.00 H new ATOM 0 HB THR B 365 4.595 -0.224 7.489 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.061 2.040 7.382 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.322 1.417 6.809 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.519 -0.121 5.936 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.787 1.279 5.118 1.00 0.00 H new ATOM 873 N LYS B 366 5.305 -0.857 3.579 1.00 0.00 N ATOM 874 CA LYS B 366 6.410 -1.445 2.772 1.00 0.00 C ATOM 875 C LYS B 366 7.315 -0.300 2.320 1.00 0.00 C ATOM 876 O LYS B 366 6.861 0.816 2.127 1.00 0.00 O ATOM 877 CB LYS B 366 5.858 -2.163 1.534 1.00 0.00 C ATOM 878 CG LYS B 366 4.710 -3.103 1.915 1.00 0.00 C ATOM 879 CD LYS B 366 5.250 -4.351 2.627 1.00 0.00 C ATOM 880 CE LYS B 366 4.257 -4.811 3.696 1.00 0.00 C ATOM 881 NZ LYS B 366 4.872 -5.910 4.494 1.00 0.00 N ATOM 0 H LYS B 366 4.840 -0.058 3.148 1.00 0.00 H new ATOM 0 HA LYS B 366 6.957 -2.171 3.374 1.00 0.00 H new ATOM 0 HB2 LYS B 366 5.507 -1.429 0.809 1.00 0.00 H new ATOM 0 HB3 LYS B 366 6.654 -2.731 1.053 1.00 0.00 H new ATOM 0 HG2 LYS B 366 4.006 -2.582 2.565 1.00 0.00 H new ATOM 0 HG3 LYS B 366 4.161 -3.397 1.021 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.415 -5.150 1.904 1.00 0.00 H new ATOM 0 HD3 LYS B 366 6.214 -4.131 3.085 1.00 0.00 H new ATOM 0 HE2 LYS B 366 3.992 -3.977 4.346 1.00 0.00 H new ATOM 0 HE3 LYS B 366 3.335 -5.157 3.229 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 4.201 -6.227 5.223 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 5.104 -6.707 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 5.740 -5.564 4.950 1.00 0.00 H new ATOM 895 N GLN B 367 8.585 -0.561 2.159 1.00 0.00 N ATOM 896 CA GLN B 367 9.525 0.517 1.737 1.00 0.00 C ATOM 897 C GLN B 367 10.418 0.019 0.602 1.00 0.00 C ATOM 898 O GLN B 367 10.534 -1.167 0.363 1.00 0.00 O ATOM 899 CB GLN B 367 10.400 0.907 2.931 1.00 0.00 C ATOM 900 CG GLN B 367 11.304 -0.268 3.314 1.00 0.00 C ATOM 901 CD GLN B 367 12.086 0.084 4.581 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.568 -0.021 5.676 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.319 0.500 4.480 1.00 0.00 N ATOM 0 H GLN B 367 9.012 -1.476 2.302 1.00 0.00 H new ATOM 0 HA GLN B 367 8.955 1.379 1.390 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.006 1.778 2.681 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.773 1.187 3.778 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.705 -1.163 3.480 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.992 -0.492 2.499 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.754 0.588 3.562 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.848 0.737 5.320 1.00 0.00 H new