USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 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 312 CYS SG : rot -142:sc= 1.13 USER MOD Set 1.2: A 315 CYS SG : rot 29:sc= 0.26 USER MOD Set 1.3: A 335 HIS : no HE2:sc= -4.85! C(o=-5.9!,f=-9.2!) USER MOD Set 1.4: A 338 CYS SG : rot 62:sc= -2.47! USER MOD Set 2.1: A 327 CYS SG : rot 163:sc= -0.637 USER MOD Set 2.2: A 330 CYS SG : rot 180:sc= -0.677! USER MOD Set 2.3: A 353 CYS SG : rot 117:sc= -6.84! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -1.84! K(o=-1.8!,f=-0.4) USER MOD Single : A 333 SER OG : rot 103:sc= 0.465! USER MOD Single : A 334 TYR OH : rot 54:sc= -0.161 USER MOD Single : A 336 THR OG1 : rot 180:sc= -1.01! USER MOD Single : A 344 HIS : no HD1:sc= -1.25 X(o=-1.2,f=-0.75) USER MOD Single : A 348 LYS NZ :NH3+ 161:sc= -0.0292 (180deg=-0.372) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ 155:sc= -0.247 (180deg=-1.2!) USER MOD Single : B 367 GLN : amide:sc= -0.02 K(o=-0.02,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.386 -3.165 -4.293 1.00 0.00 N ATOM 82 CA VAL A 311 5.424 -1.701 -4.553 1.00 0.00 C ATOM 83 C VAL A 311 4.027 -1.215 -4.951 1.00 0.00 C ATOM 84 O VAL A 311 3.209 -1.978 -5.421 1.00 0.00 O ATOM 85 CB VAL A 311 6.413 -1.412 -5.684 1.00 0.00 C ATOM 86 CG1 VAL A 311 7.831 -1.743 -5.216 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.065 -2.283 -6.893 1.00 0.00 C ATOM 0 HA VAL A 311 5.743 -1.178 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 311 6.355 -0.359 -5.960 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.537 -1.538 -6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.080 -1.131 -4.349 1.00 0.00 H new ATOM 0 HG13 VAL A 311 7.888 -2.797 -4.944 1.00 0.00 H new ATOM 0 HG21 VAL A 311 6.767 -2.080 -7.702 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.127 -3.335 -6.614 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.053 -2.055 -7.226 1.00 0.00 H new ATOM 97 N CYS A 312 3.746 0.047 -4.777 1.00 0.00 N ATOM 98 CA CYS A 312 2.404 0.562 -5.150 1.00 0.00 C ATOM 99 C CYS A 312 2.084 0.076 -6.560 1.00 0.00 C ATOM 100 O CYS A 312 2.750 0.416 -7.518 1.00 0.00 O ATOM 101 CB CYS A 312 2.428 2.090 -5.107 1.00 0.00 C ATOM 102 SG CYS A 312 1.031 2.770 -6.042 1.00 0.00 S ATOM 0 H CYS A 312 4.388 0.741 -4.393 1.00 0.00 H new ATOM 0 HA CYS A 312 1.642 0.203 -4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.383 2.432 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.366 2.457 -5.523 1.00 0.00 H new ATOM 0 HG CYS A 312 1.412 3.840 -6.674 1.00 0.00 H new ATOM 107 N LEU A 313 1.083 -0.745 -6.681 1.00 0.00 N ATOM 108 CA LEU A 313 0.721 -1.303 -8.009 1.00 0.00 C ATOM 109 C LEU A 313 0.539 -0.166 -9.018 1.00 0.00 C ATOM 110 O LEU A 313 0.938 -0.270 -10.161 1.00 0.00 O ATOM 111 CB LEU A 313 -0.587 -2.080 -7.866 1.00 0.00 C ATOM 112 CG LEU A 313 -0.588 -3.282 -8.810 1.00 0.00 C ATOM 113 CD1 LEU A 313 0.151 -4.452 -8.147 1.00 0.00 C ATOM 114 CD2 LEU A 313 -2.031 -3.695 -9.103 1.00 0.00 C ATOM 0 H LEU A 313 0.494 -1.056 -5.909 1.00 0.00 H new ATOM 0 HA LEU A 313 1.512 -1.963 -8.365 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.709 -2.416 -6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -1.432 -1.430 -8.091 1.00 0.00 H new ATOM 0 HG LEU A 313 -0.088 -3.015 -9.741 1.00 0.00 H new ATOM 0 HD11 LEU A 313 0.151 -5.310 -8.819 1.00 0.00 H new ATOM 0 HD12 LEU A 313 1.179 -4.159 -7.933 1.00 0.00 H new ATOM 0 HD13 LEU A 313 -0.351 -4.720 -7.217 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -2.035 -4.552 -9.776 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -2.529 -3.963 -8.171 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -2.559 -2.864 -9.571 1.00 0.00 H new ATOM 126 N LEU A 314 -0.065 0.912 -8.610 1.00 0.00 N ATOM 127 CA LEU A 314 -0.278 2.047 -9.546 1.00 0.00 C ATOM 128 C LEU A 314 1.063 2.708 -9.906 1.00 0.00 C ATOM 129 O LEU A 314 1.320 3.009 -11.054 1.00 0.00 O ATOM 130 CB LEU A 314 -1.232 3.050 -8.891 1.00 0.00 C ATOM 131 CG LEU A 314 -2.508 2.318 -8.455 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.533 3.314 -7.913 1.00 0.00 C ATOM 133 CD2 LEU A 314 -3.108 1.593 -9.654 1.00 0.00 C ATOM 0 H LEU A 314 -0.422 1.056 -7.665 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.720 1.685 -10.474 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.754 3.517 -8.030 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.477 3.848 -9.591 1.00 0.00 H new ATOM 0 HG LEU A 314 -2.254 1.604 -7.672 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.433 2.780 -7.608 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -3.113 3.838 -7.054 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.785 4.036 -8.690 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -4.015 1.072 -9.348 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -3.351 2.316 -10.432 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.388 0.872 -10.041 1.00 0.00 H new ATOM 145 N CYS A 315 1.930 2.931 -8.948 1.00 0.00 N ATOM 146 CA CYS A 315 3.248 3.562 -9.277 1.00 0.00 C ATOM 147 C CYS A 315 4.280 2.474 -9.557 1.00 0.00 C ATOM 148 O CYS A 315 4.710 2.276 -10.676 1.00 0.00 O ATOM 149 CB CYS A 315 3.767 4.399 -8.104 1.00 0.00 C ATOM 150 SG CYS A 315 2.591 5.702 -7.693 1.00 0.00 S ATOM 0 H CYS A 315 1.786 2.707 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 315 3.101 4.201 -10.148 1.00 0.00 H new ATOM 0 HB2 CYS A 315 3.929 3.760 -7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 315 4.731 4.838 -8.361 1.00 0.00 H new ATOM 0 HG CYS A 315 1.389 5.314 -8.000 1.00 0.00 H new ATOM 155 N GLY A 316 4.693 1.788 -8.530 1.00 0.00 N ATOM 156 CA GLY A 316 5.715 0.723 -8.694 1.00 0.00 C ATOM 157 C GLY A 316 7.020 1.179 -8.037 1.00 0.00 C ATOM 158 O GLY A 316 8.030 0.509 -8.106 1.00 0.00 O ATOM 0 H GLY A 316 4.362 1.922 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.368 -0.205 -8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 316 5.878 0.517 -9.752 1.00 0.00 H new ATOM 162 N SER A 317 7.002 2.318 -7.392 1.00 0.00 N ATOM 163 CA SER A 317 8.239 2.816 -6.722 1.00 0.00 C ATOM 164 C SER A 317 8.336 2.201 -5.325 1.00 0.00 C ATOM 165 O SER A 317 9.411 1.946 -4.824 1.00 0.00 O ATOM 166 CB SER A 317 8.179 4.340 -6.608 1.00 0.00 C ATOM 167 OG SER A 317 8.002 4.901 -7.902 1.00 0.00 O ATOM 0 H SER A 317 6.186 2.923 -7.301 1.00 0.00 H new ATOM 0 HA SER A 317 9.114 2.533 -7.308 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.357 4.635 -5.955 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.096 4.719 -6.157 1.00 0.00 H new ATOM 0 HG SER A 317 7.961 5.878 -7.832 1.00 0.00 H new ATOM 173 N GLY A 318 7.217 1.946 -4.705 1.00 0.00 N ATOM 174 CA GLY A 318 7.223 1.330 -3.346 1.00 0.00 C ATOM 175 C GLY A 318 8.294 1.967 -2.457 1.00 0.00 C ATOM 176 O GLY A 318 8.686 1.403 -1.455 1.00 0.00 O ATOM 0 H GLY A 318 6.290 2.139 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 318 6.243 1.451 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 318 7.406 0.259 -3.430 1.00 0.00 H new ATOM 180 N ASN A 319 8.779 3.126 -2.802 1.00 0.00 N ATOM 181 CA ASN A 319 9.823 3.756 -1.958 1.00 0.00 C ATOM 182 C ASN A 319 9.179 4.584 -0.848 1.00 0.00 C ATOM 183 O ASN A 319 9.784 4.822 0.178 1.00 0.00 O ATOM 184 CB ASN A 319 10.687 4.661 -2.832 1.00 0.00 C ATOM 185 CG ASN A 319 10.000 6.018 -2.996 1.00 0.00 C ATOM 186 OD1 ASN A 319 10.255 6.936 -2.240 1.00 0.00 O ATOM 187 ND2 ASN A 319 9.133 6.185 -3.955 1.00 0.00 N ATOM 0 H ASN A 319 8.499 3.659 -3.626 1.00 0.00 H new ATOM 0 HA ASN A 319 10.436 2.978 -1.503 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.670 4.791 -2.379 1.00 0.00 H new ATOM 0 HB3 ASN A 319 10.844 4.201 -3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 319 8.668 7.086 -4.071 1.00 0.00 H new ATOM 0 HD22 ASN A 319 8.919 5.415 -4.589 1.00 0.00 H new ATOM 194 N ASP A 320 7.962 5.017 -1.033 1.00 0.00 N ATOM 195 CA ASP A 320 7.295 5.829 0.029 1.00 0.00 C ATOM 196 C ASP A 320 6.944 4.922 1.208 1.00 0.00 C ATOM 197 O ASP A 320 5.829 4.457 1.343 1.00 0.00 O ATOM 198 CB ASP A 320 6.022 6.462 -0.529 1.00 0.00 C ATOM 199 CG ASP A 320 6.385 7.445 -1.643 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.549 7.798 -1.739 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.494 7.827 -2.383 1.00 0.00 O ATOM 0 H ASP A 320 7.402 4.846 -1.868 1.00 0.00 H new ATOM 0 HA ASP A 320 7.969 6.618 0.362 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.358 5.689 -0.915 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.482 6.979 0.265 1.00 0.00 H new ATOM 206 N GLU A 321 7.899 4.661 2.054 1.00 0.00 N ATOM 207 CA GLU A 321 7.656 3.778 3.227 1.00 0.00 C ATOM 208 C GLU A 321 6.464 4.272 4.055 1.00 0.00 C ATOM 209 O GLU A 321 5.703 3.492 4.592 1.00 0.00 O ATOM 210 CB GLU A 321 8.913 3.774 4.103 1.00 0.00 C ATOM 211 CG GLU A 321 9.095 5.147 4.749 1.00 0.00 C ATOM 212 CD GLU A 321 10.432 5.187 5.492 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.081 4.156 5.558 1.00 0.00 O ATOM 214 OE2 GLU A 321 10.781 6.247 5.984 1.00 0.00 O ATOM 0 H GLU A 321 8.849 5.026 1.982 1.00 0.00 H new ATOM 0 HA GLU A 321 7.429 2.773 2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.829 3.007 4.873 1.00 0.00 H new ATOM 0 HB3 GLU A 321 9.787 3.526 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 321 9.067 5.926 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 321 8.276 5.347 5.440 1.00 0.00 H new ATOM 221 N ASP A 322 6.315 5.556 4.196 1.00 0.00 N ATOM 222 CA ASP A 322 5.199 6.091 5.028 1.00 0.00 C ATOM 223 C ASP A 322 3.848 6.040 4.301 1.00 0.00 C ATOM 224 O ASP A 322 2.813 6.031 4.938 1.00 0.00 O ATOM 225 CB ASP A 322 5.505 7.544 5.401 1.00 0.00 C ATOM 226 CG ASP A 322 6.724 7.590 6.324 1.00 0.00 C ATOM 227 OD1 ASP A 322 7.041 6.566 6.906 1.00 0.00 O ATOM 228 OD2 ASP A 322 7.317 8.651 6.438 1.00 0.00 O ATOM 0 H ASP A 322 6.917 6.262 3.772 1.00 0.00 H new ATOM 0 HA ASP A 322 5.122 5.463 5.916 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.695 8.129 4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.644 7.992 5.896 1.00 0.00 H new ATOM 233 N ARG A 323 3.827 6.052 2.991 1.00 0.00 N ATOM 234 CA ARG A 323 2.508 6.058 2.282 1.00 0.00 C ATOM 235 C ARG A 323 2.185 4.708 1.635 1.00 0.00 C ATOM 236 O ARG A 323 1.060 4.471 1.243 1.00 0.00 O ATOM 237 CB ARG A 323 2.526 7.145 1.210 1.00 0.00 C ATOM 238 CG ARG A 323 2.905 8.484 1.852 1.00 0.00 C ATOM 239 CD ARG A 323 1.841 8.877 2.877 1.00 0.00 C ATOM 240 NE ARG A 323 1.885 10.350 3.098 1.00 0.00 N ATOM 241 CZ ARG A 323 1.161 10.891 4.038 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.397 10.141 4.785 1.00 0.00 N ATOM 243 NH2 ARG A 323 1.198 12.181 4.232 1.00 0.00 N ATOM 0 H ARG A 323 4.651 6.058 2.389 1.00 0.00 H new ATOM 0 HA ARG A 323 1.733 6.255 3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.241 6.889 0.428 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.548 7.220 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.879 8.405 2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 323 2.990 9.255 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.853 8.581 2.524 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.014 8.352 3.816 1.00 0.00 H new ATOM 0 HE ARG A 323 2.482 10.935 2.514 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.367 9.133 4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 323 -0.170 10.563 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 323 1.794 12.768 3.648 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.631 12.603 4.968 1.00 0.00 H new ATOM 257 N LEU A 324 3.130 3.825 1.498 1.00 0.00 N ATOM 258 CA LEU A 324 2.806 2.528 0.853 1.00 0.00 C ATOM 259 C LEU A 324 2.023 1.642 1.825 1.00 0.00 C ATOM 260 O LEU A 324 2.552 1.189 2.823 1.00 0.00 O ATOM 261 CB LEU A 324 4.111 1.836 0.481 1.00 0.00 C ATOM 262 CG LEU A 324 3.872 0.801 -0.615 1.00 0.00 C ATOM 263 CD1 LEU A 324 2.783 -0.184 -0.189 1.00 0.00 C ATOM 264 CD2 LEU A 324 3.441 1.501 -1.902 1.00 0.00 C ATOM 0 H LEU A 324 4.097 3.942 1.799 1.00 0.00 H new ATOM 0 HA LEU A 324 2.199 2.700 -0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.837 2.574 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.537 1.352 1.360 1.00 0.00 H new ATOM 0 HG LEU A 324 4.800 0.256 -0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 324 2.624 -0.916 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 324 3.092 -0.697 0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 324 1.855 0.357 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 324 3.272 0.758 -2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 324 2.520 2.056 -1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 324 4.223 2.190 -2.221 1.00 0.00 H new ATOM 276 N LEU A 325 0.774 1.368 1.529 1.00 0.00 N ATOM 277 CA LEU A 325 -0.026 0.486 2.426 1.00 0.00 C ATOM 278 C LEU A 325 -0.288 -0.832 1.695 1.00 0.00 C ATOM 279 O LEU A 325 -0.699 -0.844 0.551 1.00 0.00 O ATOM 280 CB LEU A 325 -1.372 1.130 2.799 1.00 0.00 C ATOM 281 CG LEU A 325 -1.560 2.469 2.088 1.00 0.00 C ATOM 282 CD1 LEU A 325 -2.067 2.206 0.677 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.595 3.297 2.843 1.00 0.00 C ATOM 0 H LEU A 325 0.279 1.717 0.708 1.00 0.00 H new ATOM 0 HA LEU A 325 0.535 0.322 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.187 0.456 2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.421 1.278 3.878 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.614 3.008 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.206 3.154 0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.341 1.599 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.018 1.676 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.733 4.254 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.543 2.760 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.250 3.470 3.862 1.00 0.00 H new ATOM 295 N LEU A 326 -0.052 -1.942 2.335 1.00 0.00 N ATOM 296 CA LEU A 326 -0.287 -3.249 1.661 1.00 0.00 C ATOM 297 C LEU A 326 -1.672 -3.780 2.032 1.00 0.00 C ATOM 298 O LEU A 326 -2.006 -3.916 3.195 1.00 0.00 O ATOM 299 CB LEU A 326 0.793 -4.240 2.099 1.00 0.00 C ATOM 300 CG LEU A 326 0.415 -5.659 1.668 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.647 -6.363 1.093 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.089 -6.436 2.887 1.00 0.00 C ATOM 0 H LEU A 326 0.293 -2.001 3.293 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.241 -3.120 0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.751 -3.962 1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.915 -4.201 3.181 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.366 -5.616 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.378 -7.374 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.014 -5.807 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.427 -6.410 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.360 -7.448 2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.697 -6.479 3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.963 -5.934 3.302 1.00 0.00 H new ATOM 314 N CYS A 327 -2.474 -4.079 1.036 1.00 0.00 N ATOM 315 CA CYS A 327 -3.846 -4.607 1.294 1.00 0.00 C ATOM 316 C CYS A 327 -3.757 -6.112 1.499 1.00 0.00 C ATOM 317 O CYS A 327 -3.283 -6.841 0.643 1.00 0.00 O ATOM 318 CB CYS A 327 -4.725 -4.299 0.080 1.00 0.00 C ATOM 319 SG CYS A 327 -6.147 -5.441 -0.005 1.00 0.00 S ATOM 0 H CYS A 327 -2.232 -3.978 0.050 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.277 -4.144 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -5.083 -3.271 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -4.133 -4.381 -0.832 1.00 0.00 H new ATOM 0 HG CYS A 327 -7.051 -4.950 -0.800 1.00 0.00 H new ATOM 324 N ASP A 328 -4.201 -6.574 2.632 1.00 0.00 N ATOM 325 CA ASP A 328 -4.146 -8.030 2.930 1.00 0.00 C ATOM 326 C ASP A 328 -5.306 -8.751 2.246 1.00 0.00 C ATOM 327 O ASP A 328 -5.186 -9.887 1.833 1.00 0.00 O ATOM 328 CB ASP A 328 -4.240 -8.234 4.441 1.00 0.00 C ATOM 329 CG ASP A 328 -2.996 -7.655 5.117 1.00 0.00 C ATOM 330 OD1 ASP A 328 -2.016 -7.437 4.424 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.043 -7.439 6.317 1.00 0.00 O ATOM 0 H ASP A 328 -4.604 -5.999 3.372 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.207 -8.439 2.557 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.136 -7.748 4.828 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.329 -9.296 4.670 1.00 0.00 H new ATOM 336 N GLY A 329 -6.434 -8.109 2.144 1.00 0.00 N ATOM 337 CA GLY A 329 -7.605 -8.766 1.512 1.00 0.00 C ATOM 338 C GLY A 329 -7.270 -9.177 0.080 1.00 0.00 C ATOM 339 O GLY A 329 -7.338 -10.338 -0.274 1.00 0.00 O ATOM 0 H GLY A 329 -6.594 -7.157 2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.896 -9.643 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.457 -8.086 1.513 1.00 0.00 H new ATOM 343 N CYS A 330 -6.921 -8.239 -0.754 1.00 0.00 N ATOM 344 CA CYS A 330 -6.597 -8.590 -2.163 1.00 0.00 C ATOM 345 C CYS A 330 -5.467 -7.703 -2.703 1.00 0.00 C ATOM 346 O CYS A 330 -4.381 -8.172 -2.975 1.00 0.00 O ATOM 347 CB CYS A 330 -7.852 -8.445 -3.026 1.00 0.00 C ATOM 348 SG CYS A 330 -8.389 -6.718 -3.103 1.00 0.00 S ATOM 0 H CYS A 330 -6.846 -7.248 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 330 -6.254 -9.624 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.650 -8.812 -4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.653 -9.061 -2.616 1.00 0.00 H new ATOM 0 HG CYS A 330 -9.454 -6.627 -3.844 1.00 0.00 H new ATOM 353 N ASP A 331 -5.717 -6.432 -2.872 1.00 0.00 N ATOM 354 CA ASP A 331 -4.670 -5.523 -3.407 1.00 0.00 C ATOM 355 C ASP A 331 -3.324 -5.862 -2.771 1.00 0.00 C ATOM 356 O ASP A 331 -3.244 -6.319 -1.648 1.00 0.00 O ATOM 357 CB ASP A 331 -5.048 -4.070 -3.096 1.00 0.00 C ATOM 358 CG ASP A 331 -5.740 -3.426 -4.303 1.00 0.00 C ATOM 359 OD1 ASP A 331 -6.048 -4.138 -5.246 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.963 -2.227 -4.257 1.00 0.00 O ATOM 0 H ASP A 331 -6.609 -5.984 -2.660 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.593 -5.649 -4.487 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.709 -4.037 -2.230 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -4.154 -3.503 -2.836 1.00 0.00 H new ATOM 365 N ASP A 332 -2.271 -5.671 -3.505 1.00 0.00 N ATOM 366 CA ASP A 332 -0.920 -5.997 -2.988 1.00 0.00 C ATOM 367 C ASP A 332 -0.285 -4.773 -2.334 1.00 0.00 C ATOM 368 O ASP A 332 -0.061 -4.741 -1.142 1.00 0.00 O ATOM 369 CB ASP A 332 -0.056 -6.440 -4.170 1.00 0.00 C ATOM 370 CG ASP A 332 -0.366 -7.897 -4.520 1.00 0.00 C ATOM 371 OD1 ASP A 332 -1.139 -8.507 -3.800 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.175 -8.377 -5.502 1.00 0.00 O ATOM 0 H ASP A 332 -2.289 -5.298 -4.454 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.995 -6.787 -2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 332 -0.247 -5.801 -5.032 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.000 -6.333 -3.921 1.00 0.00 H new ATOM 377 N SER A 333 0.011 -3.767 -3.103 1.00 0.00 N ATOM 378 CA SER A 333 0.643 -2.555 -2.521 1.00 0.00 C ATOM 379 C SER A 333 0.047 -1.300 -3.154 1.00 0.00 C ATOM 380 O SER A 333 -0.174 -1.239 -4.348 1.00 0.00 O ATOM 381 CB SER A 333 2.142 -2.611 -2.783 1.00 0.00 C ATOM 382 OG SER A 333 2.387 -3.451 -3.904 1.00 0.00 O ATOM 0 H SER A 333 -0.157 -3.731 -4.108 1.00 0.00 H new ATOM 0 HA SER A 333 0.458 -2.521 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.528 -1.609 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.663 -2.993 -1.905 1.00 0.00 H new ATOM 0 HG SER A 333 2.581 -2.899 -4.690 1.00 0.00 H new ATOM 388 N TYR A 334 -0.227 -0.303 -2.360 1.00 0.00 N ATOM 389 CA TYR A 334 -0.823 0.942 -2.907 1.00 0.00 C ATOM 390 C TYR A 334 -0.403 2.137 -2.051 1.00 0.00 C ATOM 391 O TYR A 334 0.050 1.988 -0.935 1.00 0.00 O ATOM 392 CB TYR A 334 -2.353 0.824 -2.877 1.00 0.00 C ATOM 393 CG TYR A 334 -2.829 -0.072 -3.997 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.752 -1.466 -3.871 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.347 0.496 -5.165 1.00 0.00 C ATOM 396 CE1 TYR A 334 -3.189 -2.289 -4.918 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.783 -0.325 -6.210 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.702 -1.717 -6.088 1.00 0.00 C ATOM 399 OH TYR A 334 -4.133 -2.527 -7.120 1.00 0.00 O ATOM 0 H TYR A 334 -0.062 -0.299 -1.353 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.477 1.086 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.675 0.421 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.803 1.812 -2.975 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.356 -1.906 -2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.410 1.570 -5.260 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -3.130 -3.363 -4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -4.182 0.115 -7.112 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.788 -3.171 -6.779 1.00 0.00 H new ATOM 409 N HIS A 335 -0.575 3.323 -2.560 1.00 0.00 N ATOM 410 CA HIS A 335 -0.229 4.536 -1.777 1.00 0.00 C ATOM 411 C HIS A 335 -1.526 5.163 -1.271 1.00 0.00 C ATOM 412 O HIS A 335 -2.549 5.094 -1.922 1.00 0.00 O ATOM 413 CB HIS A 335 0.464 5.559 -2.672 1.00 0.00 C ATOM 414 CG HIS A 335 1.912 5.220 -2.839 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.491 5.049 -4.090 1.00 0.00 N ATOM 416 CD2 HIS A 335 2.912 5.004 -1.926 1.00 0.00 C ATOM 417 CE1 HIS A 335 3.785 4.736 -3.890 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.088 4.700 -2.594 1.00 0.00 N ATOM 0 H HIS A 335 -0.944 3.504 -3.494 1.00 0.00 H new ATOM 0 HA HIS A 335 0.431 4.259 -0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 335 -0.023 5.586 -3.647 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.366 6.554 -2.239 1.00 0.00 H new ATOM 0 HD1 HIS A 335 2.023 5.143 -4.992 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.801 5.062 -0.853 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.491 4.538 -4.683 1.00 0.00 H new ATOM 426 N THR A 336 -1.498 5.781 -0.129 1.00 0.00 N ATOM 427 CA THR A 336 -2.742 6.411 0.382 1.00 0.00 C ATOM 428 C THR A 336 -3.281 7.391 -0.667 1.00 0.00 C ATOM 429 O THR A 336 -4.475 7.567 -0.809 1.00 0.00 O ATOM 430 CB THR A 336 -2.443 7.161 1.689 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.665 7.538 2.300 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.611 8.414 1.403 1.00 0.00 C ATOM 0 H THR A 336 -0.677 5.877 0.468 1.00 0.00 H new ATOM 0 HA THR A 336 -3.488 5.640 0.576 1.00 0.00 H new ATOM 0 HB THR A 336 -1.880 6.507 2.354 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.479 8.016 3.135 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.406 8.936 2.338 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.670 8.127 0.934 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.164 9.073 0.733 1.00 0.00 H new ATOM 440 N PHE A 337 -2.409 8.043 -1.394 1.00 0.00 N ATOM 441 CA PHE A 337 -2.872 9.026 -2.416 1.00 0.00 C ATOM 442 C PHE A 337 -3.213 8.344 -3.746 1.00 0.00 C ATOM 443 O PHE A 337 -3.993 8.857 -4.523 1.00 0.00 O ATOM 444 CB PHE A 337 -1.785 10.081 -2.643 1.00 0.00 C ATOM 445 CG PHE A 337 -0.432 9.422 -2.794 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.006 8.988 -4.054 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.392 9.257 -1.673 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.268 8.390 -4.188 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.651 8.658 -1.810 1.00 0.00 C ATOM 450 CZ PHE A 337 2.088 8.225 -3.067 1.00 0.00 C ATOM 0 H PHE A 337 -1.397 7.936 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.780 9.498 -2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -2.015 10.662 -3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.765 10.778 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.627 9.114 -4.920 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.056 9.592 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.607 8.057 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.285 8.530 -0.945 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.059 7.763 -3.171 1.00 0.00 H new ATOM 460 N CYS A 338 -2.643 7.206 -4.029 1.00 0.00 N ATOM 461 CA CYS A 338 -2.955 6.532 -5.319 1.00 0.00 C ATOM 462 C CYS A 338 -4.267 5.765 -5.191 1.00 0.00 C ATOM 463 O CYS A 338 -4.729 5.140 -6.126 1.00 0.00 O ATOM 464 CB CYS A 338 -1.834 5.560 -5.654 1.00 0.00 C ATOM 465 SG CYS A 338 -0.310 6.478 -5.940 1.00 0.00 S ATOM 0 H CYS A 338 -1.980 6.717 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 338 -3.048 7.277 -6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.697 4.851 -4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -2.094 4.980 -6.540 1.00 0.00 H new ATOM 0 HG CYS A 338 0.026 7.111 -4.855 1.00 0.00 H new ATOM 470 N LEU A 339 -4.856 5.792 -4.035 1.00 0.00 N ATOM 471 CA LEU A 339 -6.125 5.051 -3.824 1.00 0.00 C ATOM 472 C LEU A 339 -7.323 6.000 -3.926 1.00 0.00 C ATOM 473 O LEU A 339 -7.787 6.336 -4.998 1.00 0.00 O ATOM 474 CB LEU A 339 -6.076 4.436 -2.427 1.00 0.00 C ATOM 475 CG LEU A 339 -5.422 3.065 -2.509 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.681 2.788 -1.210 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.497 2.003 -2.717 1.00 0.00 C ATOM 0 H LEU A 339 -4.511 6.299 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.238 4.279 -4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.514 5.081 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -7.083 4.348 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.722 3.040 -3.344 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.210 1.807 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.917 3.550 -1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.385 2.809 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -6.030 1.020 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.195 2.024 -1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -7.034 2.206 -3.643 1.00 0.00 H new ATOM 489 N ILE A 340 -7.804 6.432 -2.802 1.00 0.00 N ATOM 490 CA ILE A 340 -8.957 7.367 -2.750 1.00 0.00 C ATOM 491 C ILE A 340 -8.467 8.572 -1.949 1.00 0.00 C ATOM 492 O ILE A 340 -7.375 8.505 -1.424 1.00 0.00 O ATOM 493 CB ILE A 340 -10.119 6.654 -2.036 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.157 7.068 -0.564 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.908 5.141 -2.119 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.130 6.165 0.196 1.00 0.00 C ATOM 0 H ILE A 340 -7.436 6.169 -1.888 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.309 7.680 -3.733 1.00 0.00 H new ATOM 0 HB ILE A 340 -11.058 6.930 -2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.160 6.994 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.467 8.109 -0.476 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.729 4.631 -1.615 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.878 4.835 -3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.966 4.878 -1.637 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -11.157 6.460 1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -12.127 6.261 -0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.800 5.129 0.119 1.00 0.00 H new ATOM 508 N PRO A 341 -9.215 9.657 -1.834 1.00 0.00 N ATOM 509 CA PRO A 341 -8.760 10.831 -1.056 1.00 0.00 C ATOM 510 C PRO A 341 -7.739 10.390 0.008 1.00 0.00 C ATOM 511 O PRO A 341 -8.068 9.626 0.893 1.00 0.00 O ATOM 512 CB PRO A 341 -10.065 11.317 -0.437 1.00 0.00 C ATOM 513 CG PRO A 341 -11.124 10.990 -1.456 1.00 0.00 C ATOM 514 CD PRO A 341 -10.542 9.920 -2.403 1.00 0.00 C ATOM 0 HA PRO A 341 -8.253 11.602 -1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.262 10.818 0.512 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -10.031 12.387 -0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -12.025 10.620 -0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.408 11.882 -2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -11.158 9.021 -2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.476 10.283 -3.429 1.00 0.00 H new ATOM 522 N PRO A 342 -6.491 10.786 -0.119 1.00 0.00 N ATOM 523 CA PRO A 342 -5.423 10.327 0.801 1.00 0.00 C ATOM 524 C PRO A 342 -5.900 10.119 2.236 1.00 0.00 C ATOM 525 O PRO A 342 -6.540 10.968 2.825 1.00 0.00 O ATOM 526 CB PRO A 342 -4.388 11.442 0.731 1.00 0.00 C ATOM 527 CG PRO A 342 -4.542 12.053 -0.626 1.00 0.00 C ATOM 528 CD PRO A 342 -5.953 11.718 -1.129 1.00 0.00 C ATOM 0 HA PRO A 342 -5.042 9.350 0.506 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.555 12.181 1.514 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.381 11.050 0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.399 13.133 -0.578 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.789 11.662 -1.310 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.569 12.614 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.924 11.259 -2.117 1.00 0.00 H new ATOM 536 N LEU A 343 -5.568 8.991 2.806 1.00 0.00 N ATOM 537 CA LEU A 343 -5.971 8.716 4.209 1.00 0.00 C ATOM 538 C LEU A 343 -5.100 9.554 5.143 1.00 0.00 C ATOM 539 O LEU A 343 -4.062 10.052 4.751 1.00 0.00 O ATOM 540 CB LEU A 343 -5.773 7.230 4.518 1.00 0.00 C ATOM 541 CG LEU A 343 -6.848 6.399 3.813 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.866 6.721 2.316 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.534 4.914 3.998 1.00 0.00 C ATOM 0 H LEU A 343 -5.033 8.248 2.356 1.00 0.00 H new ATOM 0 HA LEU A 343 -7.021 8.972 4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.783 6.911 4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.822 7.065 5.594 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.821 6.636 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.634 6.124 1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -7.083 7.780 2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.893 6.489 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.296 4.316 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.558 4.692 3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.524 4.674 5.061 1.00 0.00 H new ATOM 555 N HIS A 344 -5.504 9.722 6.370 1.00 0.00 N ATOM 556 CA HIS A 344 -4.683 10.537 7.306 1.00 0.00 C ATOM 557 C HIS A 344 -3.317 9.876 7.475 1.00 0.00 C ATOM 558 O HIS A 344 -2.298 10.535 7.529 1.00 0.00 O ATOM 559 CB HIS A 344 -5.384 10.622 8.664 1.00 0.00 C ATOM 560 CG HIS A 344 -5.442 9.254 9.284 1.00 0.00 C ATOM 561 ND1 HIS A 344 -4.649 8.897 10.365 1.00 0.00 N ATOM 562 CD2 HIS A 344 -6.192 8.141 8.986 1.00 0.00 C ATOM 563 CE1 HIS A 344 -4.937 7.619 10.677 1.00 0.00 C ATOM 564 NE2 HIS A 344 -5.870 7.117 9.867 1.00 0.00 N ATOM 0 H HIS A 344 -6.361 9.333 6.763 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.558 11.543 6.905 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -4.848 11.308 9.320 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -6.391 11.020 8.541 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -6.919 8.074 8.190 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -4.471 7.070 11.482 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -6.265 6.177 9.890 1.00 0.00 H new ATOM 573 N ASP A 345 -3.288 8.576 7.543 1.00 0.00 N ATOM 574 CA ASP A 345 -1.986 7.869 7.693 1.00 0.00 C ATOM 575 C ASP A 345 -2.156 6.401 7.310 1.00 0.00 C ATOM 576 O ASP A 345 -3.244 5.944 7.032 1.00 0.00 O ATOM 577 CB ASP A 345 -1.504 7.966 9.141 1.00 0.00 C ATOM 578 CG ASP A 345 -0.011 7.635 9.203 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.580 7.455 8.152 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.515 7.567 10.302 1.00 0.00 O ATOM 0 H ASP A 345 -4.109 7.972 7.501 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.249 8.334 7.039 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.682 8.969 9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.067 7.277 9.770 1.00 0.00 H new ATOM 585 N VAL A 346 -1.083 5.660 7.293 1.00 0.00 N ATOM 586 CA VAL A 346 -1.175 4.219 6.930 1.00 0.00 C ATOM 587 C VAL A 346 -1.795 3.432 8.101 1.00 0.00 C ATOM 588 O VAL A 346 -1.213 3.356 9.165 1.00 0.00 O ATOM 589 CB VAL A 346 0.231 3.684 6.655 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.637 4.020 5.220 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.222 4.330 7.628 1.00 0.00 C ATOM 0 H VAL A 346 -0.144 5.992 7.515 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.798 4.103 6.043 1.00 0.00 H new ATOM 0 HB VAL A 346 0.238 2.602 6.790 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.639 3.638 5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 346 -0.067 3.561 4.526 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.628 5.101 5.083 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.224 3.949 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.212 5.412 7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.936 4.090 8.652 1.00 0.00 H new ATOM 601 N PRO A 347 -2.958 2.843 7.919 1.00 0.00 N ATOM 602 CA PRO A 347 -3.631 2.054 8.995 1.00 0.00 C ATOM 603 C PRO A 347 -2.666 1.099 9.712 1.00 0.00 C ATOM 604 O PRO A 347 -1.661 0.690 9.168 1.00 0.00 O ATOM 605 CB PRO A 347 -4.709 1.275 8.247 1.00 0.00 C ATOM 606 CG PRO A 347 -5.044 2.119 7.064 1.00 0.00 C ATOM 607 CD PRO A 347 -3.767 2.866 6.685 1.00 0.00 C ATOM 0 HA PRO A 347 -4.026 2.695 9.783 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.347 0.293 7.942 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.585 1.110 8.875 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.393 1.503 6.235 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.846 2.818 7.301 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.249 2.377 5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -3.981 3.887 6.368 1.00 0.00 H new ATOM 615 N LYS A 348 -2.961 0.765 10.941 1.00 0.00 N ATOM 616 CA LYS A 348 -2.064 -0.132 11.724 1.00 0.00 C ATOM 617 C LYS A 348 -2.249 -1.599 11.320 1.00 0.00 C ATOM 618 O LYS A 348 -2.035 -2.493 12.116 1.00 0.00 O ATOM 619 CB LYS A 348 -2.384 0.024 13.209 1.00 0.00 C ATOM 620 CG LYS A 348 -2.070 1.455 13.653 1.00 0.00 C ATOM 621 CD LYS A 348 -2.282 1.580 15.162 1.00 0.00 C ATOM 622 CE LYS A 348 -2.084 3.037 15.588 1.00 0.00 C ATOM 623 NZ LYS A 348 -3.205 3.866 15.060 1.00 0.00 N ATOM 0 H LYS A 348 -3.794 1.079 11.439 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.031 0.149 11.520 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -3.435 -0.202 13.391 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -1.799 -0.686 13.794 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.041 1.709 13.398 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -2.713 2.160 13.125 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -3.285 1.246 15.428 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -1.580 0.937 15.693 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -2.046 3.107 16.675 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -1.132 3.411 15.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -3.259 4.757 15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -3.039 4.074 14.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -4.100 3.346 15.163 1.00 0.00 H new ATOM 637 N GLY A 349 -2.625 -1.864 10.099 1.00 0.00 N ATOM 638 CA GLY A 349 -2.797 -3.284 9.668 1.00 0.00 C ATOM 639 C GLY A 349 -4.281 -3.660 9.634 1.00 0.00 C ATOM 640 O GLY A 349 -4.629 -4.780 9.326 1.00 0.00 O ATOM 0 H GLY A 349 -2.820 -1.164 9.383 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.357 -3.426 8.681 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.264 -3.945 10.352 1.00 0.00 H new ATOM 644 N ASP A 350 -5.156 -2.738 9.941 1.00 0.00 N ATOM 645 CA ASP A 350 -6.613 -3.058 9.923 1.00 0.00 C ATOM 646 C ASP A 350 -7.307 -2.232 8.837 1.00 0.00 C ATOM 647 O ASP A 350 -8.057 -1.320 9.121 1.00 0.00 O ATOM 648 CB ASP A 350 -7.225 -2.721 11.285 1.00 0.00 C ATOM 649 CG ASP A 350 -8.685 -3.172 11.314 1.00 0.00 C ATOM 650 OD1 ASP A 350 -9.112 -3.796 10.356 1.00 0.00 O ATOM 651 OD2 ASP A 350 -9.353 -2.886 12.294 1.00 0.00 O ATOM 0 H ASP A 350 -4.925 -1.780 10.203 1.00 0.00 H new ATOM 0 HA ASP A 350 -6.747 -4.119 9.713 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -6.665 -3.215 12.079 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -7.161 -1.649 11.469 1.00 0.00 H new ATOM 656 N TRP A 351 -7.060 -2.544 7.595 1.00 0.00 N ATOM 657 CA TRP A 351 -7.707 -1.777 6.494 1.00 0.00 C ATOM 658 C TRP A 351 -7.772 -2.635 5.230 1.00 0.00 C ATOM 659 O TRP A 351 -7.150 -3.674 5.133 1.00 0.00 O ATOM 660 CB TRP A 351 -6.900 -0.512 6.222 1.00 0.00 C ATOM 661 CG TRP A 351 -7.011 -0.118 4.783 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.975 0.677 4.260 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.133 -0.474 3.678 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.739 0.830 2.903 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.613 0.139 2.498 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.977 -1.263 3.589 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.960 -0.025 1.274 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.322 -1.429 2.361 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.811 -0.810 1.207 1.00 0.00 C ATOM 0 H TRP A 351 -6.439 -3.296 7.295 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.721 -1.506 6.787 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.259 0.299 6.856 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.854 -0.678 6.480 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.793 1.119 4.810 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.325 1.385 2.279 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.589 -1.746 4.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.344 0.454 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.433 -2.040 2.306 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.299 -0.940 0.265 1.00 0.00 H new ATOM 680 N ARG A 352 -8.528 -2.202 4.262 1.00 0.00 N ATOM 681 CA ARG A 352 -8.659 -2.970 3.000 1.00 0.00 C ATOM 682 C ARG A 352 -8.767 -1.991 1.825 1.00 0.00 C ATOM 683 O ARG A 352 -9.133 -0.846 2.000 1.00 0.00 O ATOM 684 CB ARG A 352 -9.924 -3.823 3.073 1.00 0.00 C ATOM 685 CG ARG A 352 -9.794 -4.838 4.208 1.00 0.00 C ATOM 686 CD ARG A 352 -11.054 -5.700 4.252 1.00 0.00 C ATOM 687 NE ARG A 352 -11.021 -6.698 3.145 1.00 0.00 N ATOM 688 CZ ARG A 352 -10.495 -7.878 3.338 1.00 0.00 C ATOM 689 NH1 ARG A 352 -9.957 -8.177 4.490 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.498 -8.758 2.374 1.00 0.00 N ATOM 0 H ARG A 352 -9.067 -1.337 4.295 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.789 -3.612 2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.794 -3.188 3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -10.081 -4.339 2.126 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.915 -5.464 4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.657 -4.324 5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -11.123 -6.211 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.940 -5.071 4.161 1.00 0.00 H new ATOM 0 HE ARG A 352 -11.411 -6.458 2.233 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -9.947 -7.488 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -9.547 -9.099 4.637 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -10.911 -8.524 1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -10.088 -9.680 2.524 1.00 0.00 H new ATOM 704 N CYS A 353 -8.459 -2.425 0.633 1.00 0.00 N ATOM 705 CA CYS A 353 -8.557 -1.506 -0.534 1.00 0.00 C ATOM 706 C CYS A 353 -9.955 -1.642 -1.161 1.00 0.00 C ATOM 707 O CYS A 353 -10.711 -2.518 -0.791 1.00 0.00 O ATOM 708 CB CYS A 353 -7.479 -1.860 -1.558 1.00 0.00 C ATOM 709 SG CYS A 353 -8.084 -3.167 -2.642 1.00 0.00 S ATOM 0 H CYS A 353 -8.145 -3.372 0.418 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.406 -0.476 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.216 -0.979 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.572 -2.186 -1.049 1.00 0.00 H new ATOM 0 HG CYS A 353 -8.150 -2.723 -3.862 1.00 0.00 H new ATOM 714 N PRO A 354 -10.314 -0.781 -2.085 1.00 0.00 N ATOM 715 CA PRO A 354 -11.666 -0.825 -2.726 1.00 0.00 C ATOM 716 C PRO A 354 -11.909 -2.120 -3.506 1.00 0.00 C ATOM 717 O PRO A 354 -13.027 -2.580 -3.627 1.00 0.00 O ATOM 718 CB PRO A 354 -11.677 0.381 -3.677 1.00 0.00 C ATOM 719 CG PRO A 354 -10.537 1.245 -3.251 1.00 0.00 C ATOM 720 CD PRO A 354 -9.498 0.312 -2.641 1.00 0.00 C ATOM 0 HA PRO A 354 -12.456 -0.792 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.561 0.063 -4.713 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.622 0.921 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.122 1.787 -4.100 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.864 1.990 -2.526 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.794 -0.051 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.913 0.811 -1.869 1.00 0.00 H new ATOM 823 N ALA B 363 -3.627 -1.848 7.547 1.00 0.00 N ATOM 824 CA ALA B 363 -2.682 -1.811 6.397 1.00 0.00 C ATOM 825 C ALA B 363 -1.259 -1.997 6.905 1.00 0.00 C ATOM 826 O ALA B 363 -0.942 -1.644 8.023 1.00 0.00 O ATOM 827 CB ALA B 363 -2.783 -0.462 5.679 1.00 0.00 C ATOM 0 HA ALA B 363 -2.937 -2.611 5.702 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.088 -0.444 4.839 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.800 -0.320 5.312 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.533 0.340 6.374 1.00 0.00 H new ATOM 835 N ARG B 364 -0.401 -2.544 6.091 1.00 0.00 N ATOM 836 CA ARG B 364 1.008 -2.747 6.525 1.00 0.00 C ATOM 837 C ARG B 364 1.919 -1.846 5.687 1.00 0.00 C ATOM 838 O ARG B 364 1.735 -1.690 4.497 1.00 0.00 O ATOM 839 CB ARG B 364 1.370 -4.220 6.345 1.00 0.00 C ATOM 840 CG ARG B 364 0.595 -5.044 7.374 1.00 0.00 C ATOM 841 CD ARG B 364 0.493 -6.494 6.904 1.00 0.00 C ATOM 842 NE ARG B 364 1.846 -7.116 6.902 1.00 0.00 N ATOM 843 CZ ARG B 364 2.098 -8.126 6.113 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.163 -8.591 5.328 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.283 -8.671 6.108 1.00 0.00 N ATOM 0 H ARG B 364 -0.614 -2.859 5.145 1.00 0.00 H new ATOM 0 HA ARG B 364 1.134 -2.484 7.575 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.125 -4.549 5.335 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.442 -4.364 6.475 1.00 0.00 H new ATOM 0 HG2 ARG B 364 1.096 -5.000 8.341 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.402 -4.626 7.512 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.174 -7.053 7.560 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.063 -6.533 5.903 1.00 0.00 H new ATOM 0 HE ARG B 364 2.575 -6.754 7.516 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.236 -8.165 5.331 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.360 -9.380 4.712 1.00 0.00 H new ATOM 0 HH21 ARG B 364 4.014 -8.309 6.721 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.479 -9.460 5.492 1.00 0.00 H new ATOM 859 N THR B 365 2.879 -1.221 6.314 1.00 0.00 N ATOM 860 CA THR B 365 3.781 -0.292 5.576 1.00 0.00 C ATOM 861 C THR B 365 4.830 -1.060 4.770 1.00 0.00 C ATOM 862 O THR B 365 5.385 -2.043 5.216 1.00 0.00 O ATOM 863 CB THR B 365 4.490 0.624 6.580 1.00 0.00 C ATOM 864 OG1 THR B 365 3.709 1.791 6.786 1.00 0.00 O ATOM 865 CG2 THR B 365 5.868 1.014 6.043 1.00 0.00 C ATOM 0 H THR B 365 3.078 -1.315 7.310 1.00 0.00 H new ATOM 0 HA THR B 365 3.177 0.295 4.883 1.00 0.00 H new ATOM 0 HB THR B 365 4.613 0.097 7.526 1.00 0.00 H new ATOM 0 HG1 THR B 365 4.160 2.377 7.429 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.367 1.665 6.761 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.466 0.116 5.890 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.754 1.539 5.095 1.00 0.00 H new ATOM 873 N LYS B 366 5.118 -0.585 3.587 1.00 0.00 N ATOM 874 CA LYS B 366 6.147 -1.242 2.737 1.00 0.00 C ATOM 875 C LYS B 366 7.089 -0.159 2.204 1.00 0.00 C ATOM 876 O LYS B 366 6.664 0.935 1.877 1.00 0.00 O ATOM 877 CB LYS B 366 5.474 -1.965 1.566 1.00 0.00 C ATOM 878 CG LYS B 366 5.989 -3.404 1.483 1.00 0.00 C ATOM 879 CD LYS B 366 5.287 -4.255 2.544 1.00 0.00 C ATOM 880 CE LYS B 366 5.882 -5.663 2.544 1.00 0.00 C ATOM 881 NZ LYS B 366 7.370 -5.569 2.546 1.00 0.00 N ATOM 0 H LYS B 366 4.679 0.237 3.172 1.00 0.00 H new ATOM 0 HA LYS B 366 6.704 -1.974 3.322 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.392 -1.963 1.698 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.682 -1.440 0.634 1.00 0.00 H new ATOM 0 HG2 LYS B 366 5.801 -3.813 0.490 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.068 -3.426 1.638 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.404 -3.799 3.527 1.00 0.00 H new ATOM 0 HD3 LYS B 366 4.217 -4.301 2.339 1.00 0.00 H new ATOM 0 HE2 LYS B 366 5.540 -6.215 3.419 1.00 0.00 H new ATOM 0 HE3 LYS B 366 5.542 -6.214 1.667 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 7.772 -6.434 2.960 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.712 -5.461 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 7.665 -4.746 3.109 1.00 0.00 H new ATOM 895 N GLN B 367 8.362 -0.449 2.129 1.00 0.00 N ATOM 896 CA GLN B 367 9.335 0.569 1.635 1.00 0.00 C ATOM 897 C GLN B 367 10.210 -0.035 0.538 1.00 0.00 C ATOM 898 O GLN B 367 10.413 -1.232 0.483 1.00 0.00 O ATOM 899 CB GLN B 367 10.231 1.004 2.795 1.00 0.00 C ATOM 900 CG GLN B 367 11.130 -0.164 3.209 1.00 0.00 C ATOM 901 CD GLN B 367 11.829 0.172 4.526 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.227 0.730 5.424 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.085 -0.147 4.685 1.00 0.00 N ATOM 0 H GLN B 367 8.769 -1.347 2.389 1.00 0.00 H new ATOM 0 HA GLN B 367 8.789 1.423 1.235 1.00 0.00 H new ATOM 0 HB2 GLN B 367 10.840 1.858 2.498 1.00 0.00 H new ATOM 0 HB3 GLN B 367 9.621 1.325 3.639 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.537 -1.071 3.321 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.869 -0.361 2.433 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.591 -0.615 3.933 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.560 0.072 5.561 1.00 0.00 H new