USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 22 HIS :FLIP no HD1:sc= -0.342 F(o=-0.99,f=-0.33) USER MOD Set 1.2: A 42 TYR OH : rot -92:sc= 0.0162 USER MOD Single : A 13 ASN : amide:sc= -0.659 K(o=-0.66,f=-2!) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00916) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -13! C(o=-13!,f=-15!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0382 USER MOD Single : A 37 LYS NZ :NH3+ 166:sc=-0.00351 (180deg=-0.0714) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.651 F(o=-1.5,f=-0.65) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 50 LYS NZ :NH3+ -142:sc= -0.181 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.411 2.729 4.372 1.00 0.00 N ATOM 125 CA PRO A 11 8.727 3.718 3.534 1.00 0.00 C ATOM 126 C PRO A 11 7.258 3.879 3.909 1.00 0.00 C ATOM 127 O PRO A 11 6.699 4.972 3.816 1.00 0.00 O ATOM 128 CB PRO A 11 8.859 3.140 2.123 1.00 0.00 C ATOM 129 CG PRO A 11 9.011 1.672 2.327 1.00 0.00 C ATOM 130 CD PRO A 11 9.759 1.510 3.622 1.00 0.00 C ATOM 0 HA PRO A 11 9.158 4.713 3.644 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.981 3.367 1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.721 3.559 1.603 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.039 1.182 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.558 1.218 1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.451 0.610 4.154 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.834 1.432 3.458 1.00 0.00 H new ATOM 138 N CYS A 12 6.637 2.783 4.333 1.00 0.00 N ATOM 139 CA CYS A 12 5.233 2.802 4.723 1.00 0.00 C ATOM 140 C CYS A 12 4.975 3.872 5.779 1.00 0.00 C ATOM 141 O CYS A 12 3.873 4.411 5.876 1.00 0.00 O ATOM 142 CB CYS A 12 4.811 1.431 5.256 1.00 0.00 C ATOM 143 SG CYS A 12 4.316 0.249 3.961 1.00 0.00 S ATOM 0 H CYS A 12 7.085 1.870 4.415 1.00 0.00 H new ATOM 0 HA CYS A 12 4.640 3.039 3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.637 1.005 5.825 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.980 1.563 5.949 1.00 0.00 H new ATOM 148 N ASN A 13 6.000 4.174 6.570 1.00 0.00 N ATOM 149 CA ASN A 13 5.885 5.180 7.620 1.00 0.00 C ATOM 150 C ASN A 13 6.794 6.371 7.334 1.00 0.00 C ATOM 151 O ASN A 13 7.020 7.215 8.201 1.00 0.00 O ATOM 152 CB ASN A 13 6.237 4.571 8.979 1.00 0.00 C ATOM 153 CG ASN A 13 7.676 4.098 9.045 1.00 0.00 C ATOM 154 OD1 ASN A 13 8.608 4.883 8.868 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.864 2.809 9.302 1.00 0.00 N ATOM 0 H ASN A 13 6.919 3.737 6.504 1.00 0.00 H new ATOM 0 HA ASN A 13 4.853 5.530 7.642 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.064 5.310 9.761 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.572 3.732 9.181 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.810 2.433 9.359 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.062 2.195 9.442 1.00 0.00 H new ATOM 162 N ALA A 14 7.312 6.433 6.111 1.00 0.00 N ATOM 163 CA ALA A 14 8.194 7.522 5.710 1.00 0.00 C ATOM 164 C ALA A 14 7.519 8.425 4.682 1.00 0.00 C ATOM 165 O ALA A 14 7.212 9.582 4.966 1.00 0.00 O ATOM 166 CB ALA A 14 9.497 6.968 5.153 1.00 0.00 C ATOM 0 H ALA A 14 7.136 5.742 5.382 1.00 0.00 H new ATOM 0 HA ALA A 14 8.415 8.122 6.593 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.146 7.792 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.994 6.370 5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.285 6.344 4.285 1.00 0.00 H new ATOM 172 N GLU A 15 7.292 7.887 3.488 1.00 0.00 N ATOM 173 CA GLU A 15 6.654 8.646 2.418 1.00 0.00 C ATOM 174 C GLU A 15 5.385 7.948 1.937 1.00 0.00 C ATOM 175 O GLU A 15 4.487 8.581 1.383 1.00 0.00 O ATOM 176 CB GLU A 15 7.622 8.831 1.248 1.00 0.00 C ATOM 177 CG GLU A 15 8.878 9.604 1.613 1.00 0.00 C ATOM 178 CD GLU A 15 8.573 10.957 2.226 1.00 0.00 C ATOM 179 OE1 GLU A 15 7.906 11.774 1.557 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.001 11.199 3.374 1.00 0.00 O ATOM 0 H GLU A 15 7.540 6.930 3.237 1.00 0.00 H new ATOM 0 HA GLU A 15 6.382 9.624 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.907 7.851 0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.107 9.351 0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.470 9.017 2.315 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.487 9.743 0.720 1.00 0.00 H new ATOM 187 N PHE A 16 5.319 6.638 2.153 1.00 0.00 N ATOM 188 CA PHE A 16 4.162 5.853 1.741 1.00 0.00 C ATOM 189 C PHE A 16 3.108 5.818 2.844 1.00 0.00 C ATOM 190 O PHE A 16 2.221 4.965 2.841 1.00 0.00 O ATOM 191 CB PHE A 16 4.588 4.427 1.382 1.00 0.00 C ATOM 192 CG PHE A 16 5.406 4.345 0.125 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.728 4.759 0.114 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.852 3.852 -1.046 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.482 4.685 -1.041 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.602 3.775 -2.205 1.00 0.00 C ATOM 197 CZ PHE A 16 6.919 4.191 -2.202 1.00 0.00 C ATOM 0 H PHE A 16 6.053 6.098 2.611 1.00 0.00 H new ATOM 0 HA PHE A 16 3.727 6.327 0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.163 4.009 2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.698 3.808 1.268 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.174 5.144 1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.823 3.524 -1.053 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.511 5.013 -1.037 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.159 3.390 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.508 4.130 -3.105 1.00 0.00 H new ATOM 207 N GLN A 17 3.213 6.752 3.784 1.00 0.00 N ATOM 208 CA GLN A 17 2.269 6.827 4.893 1.00 0.00 C ATOM 209 C GLN A 17 0.849 7.053 4.386 1.00 0.00 C ATOM 210 O GLN A 17 -0.106 6.478 4.907 1.00 0.00 O ATOM 211 CB GLN A 17 2.666 7.951 5.852 1.00 0.00 C ATOM 212 CG GLN A 17 1.876 7.950 7.151 1.00 0.00 C ATOM 213 CD GLN A 17 1.967 9.270 7.891 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.820 10.106 7.590 1.00 0.00 O ATOM 215 NE2 GLN A 17 1.086 9.465 8.865 1.00 0.00 N ATOM 0 H GLN A 17 3.941 7.466 3.800 1.00 0.00 H new ATOM 0 HA GLN A 17 2.297 5.877 5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.728 7.863 6.082 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.527 8.910 5.352 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.830 7.730 6.936 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.244 7.151 7.795 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.396 8.745 9.081 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.099 10.335 9.398 1.00 0.00 H new ATOM 224 N ASN A 18 0.717 7.895 3.365 1.00 0.00 N ATOM 225 CA ASN A 18 -0.587 8.198 2.788 1.00 0.00 C ATOM 226 C ASN A 18 -0.944 7.195 1.695 1.00 0.00 C ATOM 227 O ASN A 18 -2.119 6.915 1.453 1.00 0.00 O ATOM 228 CB ASN A 18 -0.598 9.617 2.216 1.00 0.00 C ATOM 229 CG ASN A 18 -0.011 10.632 3.178 1.00 0.00 C ATOM 230 OD1 ASN A 18 -0.302 10.610 4.374 1.00 0.00 O ATOM 231 ND2 ASN A 18 0.820 11.528 2.658 1.00 0.00 N ATOM 0 H ASN A 18 1.497 8.379 2.921 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.332 8.127 3.580 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.033 9.635 1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.622 9.900 1.973 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.246 12.236 3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.032 11.508 1.661 1.00 0.00 H new ATOM 238 N PHE A 19 0.077 6.655 1.038 1.00 0.00 N ATOM 239 CA PHE A 19 -0.128 5.683 -0.030 1.00 0.00 C ATOM 240 C PHE A 19 -1.300 4.760 0.293 1.00 0.00 C ATOM 241 O PHE A 19 -2.275 4.691 -0.456 1.00 0.00 O ATOM 242 CB PHE A 19 1.141 4.857 -0.247 1.00 0.00 C ATOM 243 CG PHE A 19 0.980 3.767 -1.269 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.418 4.037 -2.506 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.389 2.473 -0.991 1.00 0.00 C ATOM 246 CE1 PHE A 19 0.268 3.037 -3.448 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.242 1.469 -1.929 1.00 0.00 C ATOM 248 CZ PHE A 19 0.680 1.751 -3.159 1.00 0.00 C ATOM 0 H PHE A 19 1.055 6.874 1.226 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.359 6.229 -0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.948 5.520 -0.559 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.442 4.413 0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.093 5.041 -2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.828 2.246 -0.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.171 3.261 -4.409 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.566 0.464 -1.701 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.563 0.967 -3.893 1.00 0.00 H new ATOM 258 N CYS A 20 -1.197 4.052 1.412 1.00 0.00 N ATOM 259 CA CYS A 20 -2.245 3.132 1.836 1.00 0.00 C ATOM 260 C CYS A 20 -3.397 3.886 2.495 1.00 0.00 C ATOM 261 O CYS A 20 -3.434 4.037 3.717 1.00 0.00 O ATOM 262 CB CYS A 20 -1.680 2.093 2.805 1.00 0.00 C ATOM 263 SG CYS A 20 0.028 1.582 2.435 1.00 0.00 S ATOM 0 H CYS A 20 -0.397 4.098 2.043 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.626 2.623 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.716 2.498 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.322 1.212 2.792 1.00 0.00 H new ATOM 268 N ILE A 21 -4.333 4.357 1.678 1.00 0.00 N ATOM 269 CA ILE A 21 -5.486 5.094 2.182 1.00 0.00 C ATOM 270 C ILE A 21 -6.173 4.334 3.311 1.00 0.00 C ATOM 271 O ILE A 21 -6.184 4.780 4.458 1.00 0.00 O ATOM 272 CB ILE A 21 -6.510 5.369 1.065 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.863 6.175 -0.063 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.718 6.106 1.625 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.530 5.978 -1.406 1.00 0.00 C ATOM 0 H ILE A 21 -4.316 4.242 0.665 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.112 6.044 2.562 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.847 4.416 0.657 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.891 7.234 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.813 5.894 -0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.433 6.294 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.189 5.498 2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.398 7.055 2.055 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.019 6.579 -2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.479 4.926 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.574 6.286 -1.343 1.00 0.00 H new ATOM 287 N HIS A 22 -6.745 3.181 2.978 1.00 0.00 N ATOM 288 CA HIS A 22 -7.434 2.356 3.965 1.00 0.00 C ATOM 289 C HIS A 22 -6.941 0.913 3.906 1.00 0.00 C ATOM 290 O HIS A 22 -7.360 0.138 3.047 1.00 0.00 O ATOM 291 CB HIS A 22 -8.944 2.401 3.734 1.00 0.00 C ATOM 292 CG HIS A 22 -9.582 3.676 4.190 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.297 4.602 3.509 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.521 4.124 5.493 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.652 5.582 4.403 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -10.172 5.270 5.593 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.745 2.797 2.033 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.214 2.757 4.954 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.145 2.264 2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.408 1.565 4.257 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.020 3.618 6.305 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.230 6.464 4.171 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.284 5.820 6.445 1.00 0.00 H new ATOM 305 N GLY A 23 -6.047 0.560 4.825 1.00 0.00 N ATOM 306 CA GLY A 23 -5.511 -0.788 4.859 1.00 0.00 C ATOM 307 C GLY A 23 -4.172 -0.862 5.567 1.00 0.00 C ATOM 308 O GLY A 23 -3.605 0.162 5.943 1.00 0.00 O ATOM 0 H GLY A 23 -5.685 1.184 5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.221 -1.445 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.400 -1.158 3.840 1.00 0.00 H new ATOM 312 N GLU A 24 -3.668 -2.079 5.749 1.00 0.00 N ATOM 313 CA GLU A 24 -2.389 -2.282 6.419 1.00 0.00 C ATOM 314 C GLU A 24 -1.231 -2.140 5.436 1.00 0.00 C ATOM 315 O GLU A 24 -1.287 -2.648 4.315 1.00 0.00 O ATOM 316 CB GLU A 24 -2.346 -3.662 7.078 1.00 0.00 C ATOM 317 CG GLU A 24 -1.313 -3.776 8.187 1.00 0.00 C ATOM 318 CD GLU A 24 -1.680 -2.960 9.412 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.363 -1.752 9.436 1.00 0.00 O ATOM 320 OE2 GLU A 24 -2.283 -3.529 10.345 1.00 0.00 O ATOM 0 H GLU A 24 -4.125 -2.938 5.442 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.286 -1.517 7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.331 -3.891 7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.133 -4.412 6.317 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.205 -4.823 8.471 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.344 -3.446 7.812 1.00 0.00 H new ATOM 327 N CYS A 25 -0.181 -1.446 5.862 1.00 0.00 N ATOM 328 CA CYS A 25 0.990 -1.235 5.021 1.00 0.00 C ATOM 329 C CYS A 25 2.105 -2.211 5.386 1.00 0.00 C ATOM 330 O CYS A 25 2.428 -2.391 6.560 1.00 0.00 O ATOM 331 CB CYS A 25 1.492 0.204 5.160 1.00 0.00 C ATOM 332 SG CYS A 25 2.324 0.848 3.673 1.00 0.00 S ATOM 0 H CYS A 25 -0.118 -1.020 6.786 1.00 0.00 H new ATOM 0 HA CYS A 25 0.699 -1.413 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.648 0.850 5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.183 0.257 6.001 1.00 0.00 H new ATOM 337 N LYS A 26 2.690 -2.839 4.371 1.00 0.00 N ATOM 338 CA LYS A 26 3.769 -3.796 4.583 1.00 0.00 C ATOM 339 C LYS A 26 4.825 -3.677 3.488 1.00 0.00 C ATOM 340 O LYS A 26 4.575 -4.021 2.332 1.00 0.00 O ATOM 341 CB LYS A 26 3.215 -5.222 4.619 1.00 0.00 C ATOM 342 CG LYS A 26 4.128 -6.212 5.322 1.00 0.00 C ATOM 343 CD LYS A 26 5.326 -6.573 4.461 1.00 0.00 C ATOM 344 CE LYS A 26 5.922 -7.912 4.869 1.00 0.00 C ATOM 345 NZ LYS A 26 5.116 -9.056 4.360 1.00 0.00 N ATOM 0 H LYS A 26 2.434 -2.702 3.393 1.00 0.00 H new ATOM 0 HA LYS A 26 4.237 -3.571 5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.247 -5.214 5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.042 -5.562 3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.471 -5.786 6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.568 -7.115 5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.025 -6.611 3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.084 -5.795 4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.940 -7.987 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.983 -7.966 5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.203 -9.860 5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.118 -8.773 4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.464 -9.335 3.420 1.00 0.00 H new ATOM 359 N TYR A 27 6.003 -3.189 3.859 1.00 0.00 N ATOM 360 CA TYR A 27 7.096 -3.024 2.908 1.00 0.00 C ATOM 361 C TYR A 27 7.733 -4.368 2.571 1.00 0.00 C ATOM 362 O TYR A 27 7.983 -5.187 3.456 1.00 0.00 O ATOM 363 CB TYR A 27 8.152 -2.073 3.473 1.00 0.00 C ATOM 364 CG TYR A 27 9.424 -2.026 2.655 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.429 -1.491 1.373 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.619 -2.516 3.166 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.588 -1.447 0.623 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.784 -2.474 2.424 1.00 0.00 C ATOM 369 CZ TYR A 27 11.763 -1.940 1.152 1.00 0.00 C ATOM 370 OH TYR A 27 12.920 -1.896 0.409 1.00 0.00 O ATOM 0 H TYR A 27 6.226 -2.901 4.812 1.00 0.00 H new ATOM 0 HA TYR A 27 6.686 -2.598 1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.731 -1.069 3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.396 -2.377 4.491 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.511 -1.103 0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.638 -2.937 4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.575 -1.029 -0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.705 -2.857 2.837 1.00 0.00 H new ATOM 0 HH TYR A 27 13.657 -2.282 0.927 1.00 0.00 H new ATOM 380 N ILE A 28 7.993 -4.588 1.287 1.00 0.00 N ATOM 381 CA ILE A 28 8.602 -5.831 0.833 1.00 0.00 C ATOM 382 C ILE A 28 10.089 -5.644 0.552 1.00 0.00 C ATOM 383 O ILE A 28 10.475 -4.826 -0.283 1.00 0.00 O ATOM 384 CB ILE A 28 7.914 -6.364 -0.438 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.401 -6.152 -0.352 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.237 -7.838 -0.637 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.740 -6.954 0.746 1.00 0.00 C ATOM 0 H ILE A 28 7.791 -3.921 0.542 1.00 0.00 H new ATOM 0 HA ILE A 28 8.475 -6.556 1.637 1.00 0.00 H new ATOM 0 HB ILE A 28 8.292 -5.810 -1.297 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.199 -5.093 -0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.950 -6.419 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.744 -8.200 -1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.315 -7.964 -0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.884 -8.407 0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.668 -6.754 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.911 -8.017 0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.164 -6.670 1.709 1.00 0.00 H new ATOM 399 N GLU A 29 10.919 -6.409 1.254 1.00 0.00 N ATOM 400 CA GLU A 29 12.365 -6.328 1.078 1.00 0.00 C ATOM 401 C GLU A 29 12.830 -7.255 -0.041 1.00 0.00 C ATOM 402 O GLU A 29 13.353 -6.802 -1.060 1.00 0.00 O ATOM 403 CB GLU A 29 13.080 -6.686 2.382 1.00 0.00 C ATOM 404 CG GLU A 29 13.296 -5.498 3.305 1.00 0.00 C ATOM 405 CD GLU A 29 13.547 -5.913 4.741 1.00 0.00 C ATOM 406 OE1 GLU A 29 12.865 -6.845 5.217 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.425 -5.306 5.390 1.00 0.00 O ATOM 0 H GLU A 29 10.616 -7.091 1.949 1.00 0.00 H new ATOM 0 HA GLU A 29 12.615 -5.303 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.499 -7.443 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.046 -7.132 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.143 -4.913 2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.421 -4.849 3.266 1.00 0.00 H new ATOM 414 N HIS A 30 12.636 -8.555 0.156 1.00 0.00 N ATOM 415 CA HIS A 30 13.036 -9.547 -0.836 1.00 0.00 C ATOM 416 C HIS A 30 12.734 -9.054 -2.248 1.00 0.00 C ATOM 417 O HIS A 30 13.513 -9.279 -3.175 1.00 0.00 O ATOM 418 CB HIS A 30 12.317 -10.872 -0.581 1.00 0.00 C ATOM 419 CG HIS A 30 10.911 -10.900 -1.095 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.850 -10.340 -0.416 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.394 -11.423 -2.231 1.00 0.00 C ATOM 422 CE1 HIS A 30 8.741 -10.519 -1.111 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.044 -11.174 -2.217 1.00 0.00 N ATOM 0 H HIS A 30 12.204 -8.946 0.993 1.00 0.00 H new ATOM 0 HA HIS A 30 14.111 -9.703 -0.746 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.882 -11.678 -1.049 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.307 -11.070 0.491 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.912 -9.862 0.483 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.942 -11.940 -3.005 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.754 -10.186 -0.824 1.00 0.00 H new ATOM 432 N LEU A 31 11.598 -8.383 -2.405 1.00 0.00 N ATOM 433 CA LEU A 31 11.193 -7.859 -3.705 1.00 0.00 C ATOM 434 C LEU A 31 11.553 -6.382 -3.834 1.00 0.00 C ATOM 435 O LEU A 31 11.694 -5.863 -4.940 1.00 0.00 O ATOM 436 CB LEU A 31 9.688 -8.047 -3.906 1.00 0.00 C ATOM 437 CG LEU A 31 9.258 -9.363 -4.556 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.795 -9.652 -4.257 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.499 -9.319 -6.058 1.00 0.00 C ATOM 0 H LEU A 31 10.941 -8.189 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 31 11.729 -8.413 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.199 -7.967 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.318 -7.224 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 31 9.860 -10.169 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.506 -10.592 -4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.652 -9.727 -3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.177 -8.845 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.187 -10.263 -6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.923 -8.503 -6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.560 -9.159 -6.252 1.00 0.00 H new ATOM 451 N GLU A 32 11.703 -5.714 -2.695 1.00 0.00 N ATOM 452 CA GLU A 32 12.049 -4.297 -2.681 1.00 0.00 C ATOM 453 C GLU A 32 10.921 -3.456 -3.270 1.00 0.00 C ATOM 454 O GLU A 32 11.160 -2.542 -4.059 1.00 0.00 O ATOM 455 CB GLU A 32 13.342 -4.057 -3.465 1.00 0.00 C ATOM 456 CG GLU A 32 14.483 -4.970 -3.050 1.00 0.00 C ATOM 457 CD GLU A 32 15.731 -4.760 -3.885 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.979 -3.611 -4.304 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.460 -5.747 -4.120 1.00 0.00 O ATOM 0 H GLU A 32 11.591 -6.130 -1.771 1.00 0.00 H new ATOM 0 HA GLU A 32 12.200 -3.996 -1.644 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.144 -4.197 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.651 -3.020 -3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.719 -4.796 -2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.163 -6.008 -3.137 1.00 0.00 H new ATOM 466 N ALA A 33 9.690 -3.773 -2.882 1.00 0.00 N ATOM 467 CA ALA A 33 8.524 -3.046 -3.370 1.00 0.00 C ATOM 468 C ALA A 33 7.563 -2.723 -2.232 1.00 0.00 C ATOM 469 O ALA A 33 7.573 -3.381 -1.191 1.00 0.00 O ATOM 470 CB ALA A 33 7.816 -3.850 -4.450 1.00 0.00 C ATOM 0 H ALA A 33 9.474 -4.528 -2.231 1.00 0.00 H new ATOM 0 HA ALA A 33 8.866 -2.104 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.947 -3.296 -4.806 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.500 -4.025 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.493 -4.806 -4.039 1.00 0.00 H new ATOM 476 N VAL A 34 6.732 -1.705 -2.435 1.00 0.00 N ATOM 477 CA VAL A 34 5.764 -1.295 -1.426 1.00 0.00 C ATOM 478 C VAL A 34 4.377 -1.847 -1.738 1.00 0.00 C ATOM 479 O VAL A 34 3.966 -1.906 -2.897 1.00 0.00 O ATOM 480 CB VAL A 34 5.680 0.240 -1.319 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.727 0.646 -0.206 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.062 0.833 -1.091 1.00 0.00 C ATOM 0 H VAL A 34 6.710 -1.149 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 34 6.108 -1.701 -0.475 1.00 0.00 H new ATOM 0 HB VAL A 34 5.291 0.632 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.681 1.733 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.733 0.251 -0.416 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.083 0.245 0.743 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.985 1.918 -1.018 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.480 0.436 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.713 0.571 -1.925 1.00 0.00 H new ATOM 492 N THR A 35 3.659 -2.252 -0.695 1.00 0.00 N ATOM 493 CA THR A 35 2.319 -2.801 -0.857 1.00 0.00 C ATOM 494 C THR A 35 1.449 -2.495 0.357 1.00 0.00 C ATOM 495 O THR A 35 1.957 -2.170 1.432 1.00 0.00 O ATOM 496 CB THR A 35 2.359 -4.326 -1.074 1.00 0.00 C ATOM 497 OG1 THR A 35 1.063 -4.799 -1.461 1.00 0.00 O ATOM 498 CG2 THR A 35 2.809 -5.041 0.190 1.00 0.00 C ATOM 0 H THR A 35 3.984 -2.210 0.271 1.00 0.00 H new ATOM 0 HA THR A 35 1.888 -2.327 -1.739 1.00 0.00 H new ATOM 0 HB THR A 35 3.076 -4.540 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.096 -5.769 -1.599 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.829 -6.116 0.012 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.807 -4.700 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.114 -4.820 1.000 1.00 0.00 H new ATOM 506 N CYS A 36 0.136 -2.601 0.181 1.00 0.00 N ATOM 507 CA CYS A 36 -0.805 -2.336 1.262 1.00 0.00 C ATOM 508 C CYS A 36 -1.972 -3.319 1.221 1.00 0.00 C ATOM 509 O CYS A 36 -2.702 -3.391 0.232 1.00 0.00 O ATOM 510 CB CYS A 36 -1.328 -0.901 1.170 1.00 0.00 C ATOM 511 SG CYS A 36 -0.037 0.343 0.851 1.00 0.00 S ATOM 0 H CYS A 36 -0.300 -2.869 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.279 -2.464 2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.073 -0.848 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.836 -0.651 2.101 1.00 0.00 H new ATOM 516 N LYS A 37 -2.141 -4.074 2.301 1.00 0.00 N ATOM 517 CA LYS A 37 -3.219 -5.051 2.390 1.00 0.00 C ATOM 518 C LYS A 37 -4.571 -4.359 2.528 1.00 0.00 C ATOM 519 O LYS A 37 -4.799 -3.601 3.471 1.00 0.00 O ATOM 520 CB LYS A 37 -2.989 -5.987 3.580 1.00 0.00 C ATOM 521 CG LYS A 37 -3.905 -7.198 3.587 1.00 0.00 C ATOM 522 CD LYS A 37 -3.409 -8.277 2.638 1.00 0.00 C ATOM 523 CE LYS A 37 -2.465 -9.243 3.337 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.194 -10.173 4.243 1.00 0.00 N ATOM 0 H LYS A 37 -1.545 -4.028 3.127 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.223 -5.636 1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.953 -6.326 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.133 -5.428 4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.968 -7.602 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.912 -6.895 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.259 -8.826 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.898 -7.814 1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.916 -9.818 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.729 -8.680 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.566 -10.956 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.497 -9.661 5.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.029 -10.552 3.752 1.00 0.00 H new ATOM 538 N CYS A 38 -5.466 -4.626 1.582 1.00 0.00 N ATOM 539 CA CYS A 38 -6.796 -4.030 1.598 1.00 0.00 C ATOM 540 C CYS A 38 -7.774 -4.903 2.378 1.00 0.00 C ATOM 541 O CYS A 38 -7.889 -6.102 2.124 1.00 0.00 O ATOM 542 CB CYS A 38 -7.304 -3.828 0.169 1.00 0.00 C ATOM 543 SG CYS A 38 -6.019 -3.297 -1.009 1.00 0.00 S ATOM 0 H CYS A 38 -5.294 -5.251 0.795 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.727 -3.061 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.743 -4.761 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.101 -3.085 0.180 1.00 0.00 H new ATOM 548 N GLN A 39 -8.476 -4.293 3.328 1.00 0.00 N ATOM 549 CA GLN A 39 -9.443 -5.015 4.146 1.00 0.00 C ATOM 550 C GLN A 39 -10.521 -5.655 3.276 1.00 0.00 C ATOM 551 O GLN A 39 -10.800 -5.186 2.173 1.00 0.00 O ATOM 552 CB GLN A 39 -10.086 -4.073 5.165 1.00 0.00 C ATOM 553 CG GLN A 39 -9.194 -3.767 6.358 1.00 0.00 C ATOM 554 CD GLN A 39 -8.891 -4.997 7.190 1.00 0.00 C ATOM 555 OE1 GLN A 39 -7.906 -5.777 6.759 1.00 0.00 O flip ATOM 556 NE2 GLN A 39 -9.535 -5.245 8.210 1.00 0.00 N flip ATOM 0 H GLN A 39 -8.393 -3.301 3.550 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.913 -5.806 4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.348 -3.139 4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.016 -4.516 5.521 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.259 -3.332 6.006 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.677 -3.018 6.986 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.284 -4.619 8.505 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.319 -6.077 8.760 1.00 0.00 H new ATOM 565 N GLN A 40 -11.123 -6.727 3.781 1.00 0.00 N ATOM 566 CA GLN A 40 -12.169 -7.430 3.049 1.00 0.00 C ATOM 567 C GLN A 40 -13.090 -6.446 2.336 1.00 0.00 C ATOM 568 O GLN A 40 -13.485 -6.669 1.192 1.00 0.00 O ATOM 569 CB GLN A 40 -12.982 -8.311 3.999 1.00 0.00 C ATOM 570 CG GLN A 40 -13.760 -7.524 5.042 1.00 0.00 C ATOM 571 CD GLN A 40 -14.536 -8.418 5.988 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.204 -9.591 6.166 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.578 -7.869 6.602 1.00 0.00 N ATOM 0 H GLN A 40 -10.904 -7.127 4.693 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.691 -8.061 2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.679 -8.913 3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.309 -9.003 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -13.069 -6.907 5.616 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.451 -6.846 4.540 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.818 -6.893 6.426 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.138 -8.423 7.250 1.00 0.00 H new ATOM 582 N GLU A 41 -13.429 -5.358 3.020 1.00 0.00 N ATOM 583 CA GLU A 41 -14.305 -4.340 2.451 1.00 0.00 C ATOM 584 C GLU A 41 -13.628 -3.632 1.281 1.00 0.00 C ATOM 585 O GLU A 41 -14.248 -3.392 0.244 1.00 0.00 O ATOM 586 CB GLU A 41 -14.700 -3.320 3.520 1.00 0.00 C ATOM 587 CG GLU A 41 -13.513 -2.621 4.162 1.00 0.00 C ATOM 588 CD GLU A 41 -13.927 -1.461 5.046 1.00 0.00 C ATOM 589 OE1 GLU A 41 -14.745 -0.633 4.593 1.00 0.00 O ATOM 590 OE2 GLU A 41 -13.434 -1.381 6.191 1.00 0.00 O ATOM 0 H GLU A 41 -13.111 -5.159 3.968 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.204 -4.835 2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.353 -2.571 3.072 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.277 -3.824 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.949 -3.341 4.755 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.845 -2.258 3.382 1.00 0.00 H new ATOM 597 N TYR A 42 -12.354 -3.300 1.455 1.00 0.00 N ATOM 598 CA TYR A 42 -11.594 -2.616 0.416 1.00 0.00 C ATOM 599 C TYR A 42 -10.871 -3.619 -0.478 1.00 0.00 C ATOM 600 O TYR A 42 -10.863 -4.819 -0.205 1.00 0.00 O ATOM 601 CB TYR A 42 -10.583 -1.655 1.043 1.00 0.00 C ATOM 602 CG TYR A 42 -11.223 -0.528 1.823 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.065 0.384 1.199 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.986 -0.376 3.184 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.651 1.415 1.908 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.568 0.651 3.900 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.400 1.544 3.258 1.00 0.00 C ATOM 608 OH TYR A 42 -12.983 2.569 3.967 1.00 0.00 O ATOM 0 H TYR A 42 -11.826 -3.493 2.306 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.294 -2.048 -0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.924 -2.216 1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.959 -1.232 0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.265 0.285 0.142 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.335 -1.073 3.690 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.302 2.116 1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.373 0.754 4.957 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.381 3.342 3.979 1.00 0.00 H new ATOM 618 N PHE A 43 -10.263 -3.117 -1.548 1.00 0.00 N ATOM 619 CA PHE A 43 -9.537 -3.967 -2.485 1.00 0.00 C ATOM 620 C PHE A 43 -8.622 -3.134 -3.378 1.00 0.00 C ATOM 621 O PHE A 43 -8.570 -1.910 -3.263 1.00 0.00 O ATOM 622 CB PHE A 43 -10.517 -4.768 -3.344 1.00 0.00 C ATOM 623 CG PHE A 43 -11.679 -3.957 -3.842 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.803 -3.776 -3.053 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.647 -3.376 -5.100 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.874 -3.031 -3.509 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.715 -2.630 -5.561 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.830 -2.456 -4.764 1.00 0.00 C ATOM 0 H PHE A 43 -10.259 -2.126 -1.788 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.922 -4.658 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.983 -5.185 -4.198 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.894 -5.609 -2.762 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.843 -4.222 -2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.778 -3.508 -5.727 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.745 -2.898 -2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.678 -2.183 -6.544 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.665 -1.872 -5.121 1.00 0.00 H new ATOM 638 N GLY A 44 -7.901 -3.808 -4.269 1.00 0.00 N ATOM 639 CA GLY A 44 -6.997 -3.116 -5.169 1.00 0.00 C ATOM 640 C GLY A 44 -5.587 -3.027 -4.619 1.00 0.00 C ATOM 641 O GLY A 44 -5.140 -3.916 -3.895 1.00 0.00 O ATOM 0 H GLY A 44 -7.927 -4.821 -4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.978 -3.633 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.375 -2.111 -5.357 1.00 0.00 H new ATOM 645 N GLU A 45 -4.885 -1.953 -4.965 1.00 0.00 N ATOM 646 CA GLU A 45 -3.517 -1.754 -4.503 1.00 0.00 C ATOM 647 C GLU A 45 -3.470 -0.746 -3.358 1.00 0.00 C ATOM 648 O GLU A 45 -2.829 -0.984 -2.334 1.00 0.00 O ATOM 649 CB GLU A 45 -2.631 -1.274 -5.655 1.00 0.00 C ATOM 650 CG GLU A 45 -1.163 -1.151 -5.283 1.00 0.00 C ATOM 651 CD GLU A 45 -0.276 -0.894 -6.485 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.741 -0.231 -7.436 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.885 -1.357 -6.476 1.00 0.00 O ATOM 0 H GLU A 45 -5.241 -1.208 -5.563 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.142 -2.710 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.729 -1.967 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.992 -0.305 -6.001 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.041 -0.339 -4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.840 -2.066 -4.787 1.00 0.00 H new ATOM 660 N ARG A 46 -4.154 0.378 -3.539 1.00 0.00 N ATOM 661 CA ARG A 46 -4.190 1.423 -2.523 1.00 0.00 C ATOM 662 C ARG A 46 -5.128 1.039 -1.382 1.00 0.00 C ATOM 663 O ARG A 46 -4.874 1.362 -0.221 1.00 0.00 O ATOM 664 CB ARG A 46 -4.637 2.750 -3.140 1.00 0.00 C ATOM 665 CG ARG A 46 -3.597 3.377 -4.054 1.00 0.00 C ATOM 666 CD ARG A 46 -3.717 4.893 -4.077 1.00 0.00 C ATOM 667 NE ARG A 46 -3.057 5.476 -5.242 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.608 5.528 -6.450 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.823 5.035 -6.650 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.945 6.076 -7.460 1.00 0.00 N ATOM 0 H ARG A 46 -4.691 0.589 -4.380 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.184 1.538 -2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.555 2.587 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.875 3.451 -2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.599 3.095 -3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.716 2.986 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.770 5.173 -4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.279 5.305 -3.168 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.122 5.865 -5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.337 4.615 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.244 5.076 -7.578 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.011 6.458 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.369 6.115 -8.387 1.00 0.00 H new ATOM 684 N CYS A 47 -6.212 0.349 -1.720 1.00 0.00 N ATOM 685 CA CYS A 47 -7.188 -0.078 -0.725 1.00 0.00 C ATOM 686 C CYS A 47 -8.042 1.098 -0.261 1.00 0.00 C ATOM 687 O CYS A 47 -8.132 1.380 0.933 1.00 0.00 O ATOM 688 CB CYS A 47 -6.481 -0.714 0.474 1.00 0.00 C ATOM 689 SG CYS A 47 -5.069 -1.775 0.027 1.00 0.00 S ATOM 0 H CYS A 47 -6.437 0.074 -2.676 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.841 -0.818 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.132 0.077 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.203 -1.306 1.036 1.00 0.00 H new ATOM 694 N GLY A 48 -8.668 1.781 -1.215 1.00 0.00 N ATOM 695 CA GLY A 48 -9.506 2.918 -0.885 1.00 0.00 C ATOM 696 C GLY A 48 -10.946 2.722 -1.316 1.00 0.00 C ATOM 697 O GLY A 48 -11.868 3.203 -0.658 1.00 0.00 O ATOM 0 H GLY A 48 -8.609 1.567 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.472 3.090 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.105 3.812 -1.363 1.00 0.00 H new ATOM 701 N GLU A 49 -11.139 2.015 -2.425 1.00 0.00 N ATOM 702 CA GLU A 49 -12.477 1.758 -2.944 1.00 0.00 C ATOM 703 C GLU A 49 -13.084 0.517 -2.296 1.00 0.00 C ATOM 704 O GLU A 49 -12.423 -0.513 -2.160 1.00 0.00 O ATOM 705 CB GLU A 49 -12.435 1.585 -4.463 1.00 0.00 C ATOM 706 CG GLU A 49 -11.931 2.813 -5.203 1.00 0.00 C ATOM 707 CD GLU A 49 -12.948 3.938 -5.225 1.00 0.00 C ATOM 708 OE1 GLU A 49 -13.845 3.945 -4.356 1.00 0.00 O ATOM 709 OE2 GLU A 49 -12.846 4.812 -6.111 1.00 0.00 O ATOM 0 H GLU A 49 -10.386 1.610 -2.981 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.103 2.616 -2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.795 0.737 -4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.436 1.342 -4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -11.014 3.166 -4.731 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.677 2.537 -6.227 1.00 0.00 H new ATOM 716 N LYS A 50 -14.347 0.623 -1.897 1.00 0.00 N ATOM 717 CA LYS A 50 -15.045 -0.490 -1.263 1.00 0.00 C ATOM 718 C LYS A 50 -16.400 -0.728 -1.922 1.00 0.00 C ATOM 719 O LYS A 50 -17.121 -1.659 -1.563 1.00 0.00 O ATOM 720 CB LYS A 50 -15.234 -0.216 0.231 1.00 0.00 C ATOM 721 CG LYS A 50 -15.586 1.228 0.545 1.00 0.00 C ATOM 722 CD LYS A 50 -17.090 1.447 0.546 1.00 0.00 C ATOM 723 CE LYS A 50 -17.696 1.145 1.908 1.00 0.00 C ATOM 724 NZ LYS A 50 -18.102 -0.283 2.030 1.00 0.00 N ATOM 0 H LYS A 50 -14.908 1.468 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.437 -1.386 -1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -16.022 -0.865 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.318 -0.481 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.177 1.500 1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.122 1.885 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -17.309 2.478 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -17.552 0.810 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.974 1.385 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -18.564 1.784 2.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.991 -0.347 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.239 -0.687 1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.359 -0.814 2.529 1.00 0.00 H new