USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 360 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 52 SER OG : rot 145:sc= 2.23 USER MOD Set 1.2: A 55 SER OG : rot -82:sc= 1.23 USER MOD Set 2.1: A 29 SER OG : rot 172:sc= 1.34 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 2.17 K(o=3.5,f=-9.4!) USER MOD Set 3.1: A 28 TYR OH : rot 9:sc= 1.24 USER MOD Set 3.2: A 33 GLN : amide:sc= 0.136 K(o=1.4,f=-0.16) USER MOD Single : A 16 GLN : amide:sc= 1.37 K(o=1.4,f=-3.7!) USER MOD Single : A 34 GLN : amide:sc= 0.453 K(o=0.45,f=-7.7!) USER MOD Single : A 40 TYR OH : rot -38:sc= 1.15 USER MOD Single : A 46 ASN : amide:sc= -0.779 K(o=-0.78,f=-1.6) USER MOD Single : A 48 ASN : amide:sc= 1.95 K(o=1.9,f=-8.1!) USER MOD Single : A 49 ASN : amide:sc= -0.116 K(o=-0.12,f=-1.1) USER MOD Single : A 51 HIS : no HD1:sc= -0.0589 X(o=-0.059,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.354 -1.909 0.705 1.00 1.00 N ATOM 115 CA ALA A 9 -4.394 -1.046 0.053 1.00 1.00 C ATOM 116 C ALA A 9 -3.906 -1.640 -1.265 1.00 1.00 C ATOM 117 O ALA A 9 -3.591 -0.891 -2.187 1.00 1.00 O ATOM 118 CB ALA A 9 -3.219 -0.808 1.005 1.00 1.00 C ATOM 0 HA ALA A 9 -4.877 -0.098 -0.185 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.487 -0.158 0.525 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.581 -0.335 1.918 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.751 -1.761 1.251 1.00 1.00 H new ATOM 124 N CYS A 10 -3.867 -2.966 -1.370 1.00 1.00 N ATOM 125 CA CYS A 10 -3.317 -3.668 -2.509 1.00 1.00 C ATOM 126 C CYS A 10 -4.166 -3.359 -3.753 1.00 1.00 C ATOM 127 O CYS A 10 -3.647 -3.320 -4.870 1.00 1.00 O ATOM 128 CB CYS A 10 -3.372 -5.154 -2.160 1.00 1.00 C ATOM 129 SG CYS A 10 -2.267 -6.266 -3.031 1.00 1.00 S ATOM 0 H CYS A 10 -4.226 -3.588 -0.646 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.293 -3.365 -2.728 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.173 -5.254 -1.093 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.392 -5.499 -2.327 1.00 1.00 H new ATOM 134 N VAL A 11 -5.469 -3.131 -3.558 1.00 1.00 N ATOM 135 CA VAL A 11 -6.435 -2.870 -4.618 1.00 1.00 C ATOM 136 C VAL A 11 -6.652 -1.354 -4.801 1.00 1.00 C ATOM 137 O VAL A 11 -7.329 -0.930 -5.738 1.00 1.00 O ATOM 138 CB VAL A 11 -7.742 -3.643 -4.281 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.702 -3.740 -5.476 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.472 -5.092 -3.819 1.00 1.00 C ATOM 0 H VAL A 11 -5.888 -3.124 -2.628 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.064 -3.227 -5.579 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.193 -3.060 -3.477 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.596 -4.290 -5.181 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.983 -2.738 -5.800 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.210 -4.262 -6.297 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.418 -5.585 -3.597 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.956 -5.636 -4.610 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.851 -5.079 -2.923 1.00 1.00 H new ATOM 150 N LEU A 12 -6.075 -0.504 -3.942 1.00 1.00 N ATOM 151 CA LEU A 12 -6.317 0.936 -3.926 1.00 1.00 C ATOM 152 C LEU A 12 -5.113 1.692 -4.494 1.00 1.00 C ATOM 153 O LEU A 12 -3.975 1.310 -4.234 1.00 1.00 O ATOM 154 CB LEU A 12 -6.727 1.281 -2.485 1.00 1.00 C ATOM 155 CG LEU A 12 -6.575 2.727 -1.994 1.00 1.00 C ATOM 156 CD1 LEU A 12 -7.862 3.549 -2.163 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.224 2.682 -0.503 1.00 1.00 C ATOM 0 H LEU A 12 -5.415 -0.808 -3.227 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.127 1.253 -4.583 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.774 1.001 -2.365 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.148 0.644 -1.817 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.798 3.206 -2.590 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.696 4.563 -1.799 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.137 3.582 -3.217 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.667 3.086 -1.592 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.109 3.698 -0.125 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.022 2.179 0.044 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.290 2.136 -0.365 1.00 1.00 H new ATOM 169 N PRO A 13 -5.315 2.766 -5.277 1.00 1.00 N ATOM 170 CA PRO A 13 -4.214 3.488 -5.887 1.00 1.00 C ATOM 171 C PRO A 13 -3.418 4.294 -4.862 1.00 1.00 C ATOM 172 O PRO A 13 -3.885 4.605 -3.765 1.00 1.00 O ATOM 173 CB PRO A 13 -4.827 4.392 -6.955 1.00 1.00 C ATOM 174 CG PRO A 13 -6.304 4.520 -6.572 1.00 1.00 C ATOM 175 CD PRO A 13 -6.594 3.352 -5.627 1.00 1.00 C ATOM 0 HA PRO A 13 -3.499 2.792 -6.326 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.339 5.366 -6.974 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.714 3.960 -7.949 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.500 5.475 -6.084 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.942 4.476 -7.455 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.117 3.697 -4.735 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.237 2.616 -6.109 1.00 1.00 H new ATOM 183 N ALA A 14 -2.215 4.681 -5.283 1.00 1.00 N ATOM 184 CA ALA A 14 -1.322 5.529 -4.511 1.00 1.00 C ATOM 185 C ALA A 14 -1.933 6.933 -4.457 1.00 1.00 C ATOM 186 O ALA A 14 -2.030 7.593 -5.494 1.00 1.00 O ATOM 187 CB ALA A 14 0.052 5.541 -5.194 1.00 1.00 C ATOM 0 H ALA A 14 -1.831 4.406 -6.187 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.195 5.160 -3.493 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.735 6.174 -4.627 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.447 4.526 -5.235 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.048 5.932 -6.206 1.00 1.00 H new ATOM 193 N VAL A 15 -2.347 7.399 -3.279 1.00 1.00 N ATOM 194 CA VAL A 15 -2.979 8.711 -3.142 1.00 1.00 C ATOM 195 C VAL A 15 -1.898 9.723 -2.784 1.00 1.00 C ATOM 196 O VAL A 15 -1.113 9.502 -1.861 1.00 1.00 O ATOM 197 CB VAL A 15 -4.106 8.697 -2.097 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.937 9.988 -2.138 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.060 7.512 -2.296 1.00 1.00 C ATOM 0 H VAL A 15 -2.256 6.885 -2.403 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.448 8.989 -4.086 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.610 8.608 -1.131 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.723 9.939 -1.385 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.292 10.843 -1.934 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.387 10.100 -3.125 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -5.841 7.542 -1.536 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.514 7.573 -3.285 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.504 6.579 -2.209 1.00 1.00 H new ATOM 209 N GLN A 16 -1.874 10.834 -3.520 1.00 1.00 N ATOM 210 CA GLN A 16 -0.970 11.955 -3.268 1.00 1.00 C ATOM 211 C GLN A 16 -1.546 12.964 -2.274 1.00 1.00 C ATOM 212 O GLN A 16 -0.781 13.631 -1.582 1.00 1.00 O ATOM 213 CB GLN A 16 -0.708 12.782 -4.537 1.00 1.00 C ATOM 214 CG GLN A 16 -0.181 12.060 -5.775 1.00 1.00 C ATOM 215 CD GLN A 16 0.367 13.126 -6.725 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.378 13.937 -7.277 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.678 13.218 -6.842 1.00 1.00 N ATOM 0 H GLN A 16 -2.491 10.982 -4.319 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.065 11.482 -2.886 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.641 13.275 -4.811 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.004 13.567 -4.281 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.600 11.350 -5.502 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.976 11.490 -6.255 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.280 12.538 -6.378 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.089 13.969 -7.396 1.00 1.00 H new ATOM 226 N GLY A 17 -2.872 13.077 -2.237 1.00 1.00 N ATOM 227 CA GLY A 17 -3.592 14.071 -1.468 1.00 1.00 C ATOM 228 C GLY A 17 -3.724 15.343 -2.313 1.00 1.00 C ATOM 229 O GLY A 17 -3.153 15.424 -3.411 1.00 1.00 O ATOM 0 H GLY A 17 -3.488 12.456 -2.761 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.578 13.695 -1.193 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.063 14.287 -0.540 1.00 1.00 H new ATOM 233 N PRO A 18 -4.491 16.340 -1.850 1.00 1.00 N ATOM 234 CA PRO A 18 -4.772 17.535 -2.638 1.00 1.00 C ATOM 235 C PRO A 18 -3.516 18.379 -2.884 1.00 1.00 C ATOM 236 O PRO A 18 -3.370 18.980 -3.950 1.00 1.00 O ATOM 237 CB PRO A 18 -5.853 18.294 -1.857 1.00 1.00 C ATOM 238 CG PRO A 18 -5.731 17.777 -0.421 1.00 1.00 C ATOM 239 CD PRO A 18 -5.221 16.345 -0.590 1.00 1.00 C ATOM 0 HA PRO A 18 -5.118 17.280 -3.640 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.693 19.371 -1.905 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.845 18.101 -2.264 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.038 18.382 0.164 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.690 17.801 0.096 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.575 16.058 0.239 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.047 15.634 -0.612 1.00 1.00 H new ATOM 247 N CYS A 19 -2.585 18.415 -1.931 1.00 1.00 N ATOM 248 CA CYS A 19 -1.382 19.230 -2.001 1.00 1.00 C ATOM 249 C CYS A 19 -0.476 18.774 -3.139 1.00 1.00 C ATOM 250 O CYS A 19 -0.474 17.611 -3.537 1.00 1.00 O ATOM 251 CB CYS A 19 -0.597 19.152 -0.688 1.00 1.00 C ATOM 252 SG CYS A 19 -1.611 19.189 0.802 1.00 1.00 S ATOM 0 H CYS A 19 -2.651 17.866 -1.074 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.698 20.258 -2.180 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.008 18.235 -0.687 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.107 19.983 -0.652 1.00 1.00 H new ATOM 257 N ARG A 20 0.339 19.715 -3.607 1.00 1.00 N ATOM 258 CA ARG A 20 1.401 19.548 -4.607 1.00 1.00 C ATOM 259 C ARG A 20 2.811 19.670 -4.020 1.00 1.00 C ATOM 260 O ARG A 20 3.788 19.727 -4.759 1.00 1.00 O ATOM 261 CB ARG A 20 1.183 20.419 -5.852 1.00 1.00 C ATOM 262 CG ARG A 20 0.224 19.908 -6.952 1.00 1.00 C ATOM 263 CD ARG A 20 -1.267 19.655 -6.669 1.00 1.00 C ATOM 264 NE ARG A 20 -1.571 18.345 -6.064 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.429 17.108 -6.557 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.044 16.897 -7.814 1.00 1.00 N ATOM 267 NH2 ARG A 20 -1.672 16.047 -5.799 1.00 1.00 N ATOM 0 H ARG A 20 0.275 20.679 -3.280 1.00 1.00 H new ATOM 0 HA ARG A 20 1.327 18.516 -4.950 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.816 21.389 -5.517 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.156 20.588 -6.313 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.273 20.625 -7.772 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.639 18.971 -7.323 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.634 20.439 -6.006 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.819 19.744 -7.604 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.950 18.388 -5.118 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -0.849 17.688 -8.427 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -0.944 15.944 -8.164 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.970 16.169 -4.831 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -1.561 15.109 -6.184 1.00 1.00 H new ATOM 281 N GLY A 21 2.910 19.823 -2.702 1.00 1.00 N ATOM 282 CA GLY A 21 4.212 19.788 -2.034 1.00 1.00 C ATOM 283 C GLY A 21 4.653 18.327 -2.215 1.00 1.00 C ATOM 284 O GLY A 21 3.777 17.477 -2.362 1.00 1.00 O ATOM 0 H GLY A 21 2.115 19.971 -2.080 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.918 20.482 -2.489 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.133 20.058 -0.981 1.00 1.00 H new ATOM 288 N TRP A 22 5.940 17.981 -2.153 1.00 1.00 N ATOM 289 CA TRP A 22 6.391 16.634 -2.462 1.00 1.00 C ATOM 290 C TRP A 22 7.171 16.028 -1.301 1.00 1.00 C ATOM 291 O TRP A 22 8.228 16.509 -0.903 1.00 1.00 O ATOM 292 CB TRP A 22 7.156 16.642 -3.791 1.00 1.00 C ATOM 293 CG TRP A 22 6.375 17.037 -5.029 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.895 17.767 -6.042 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.984 16.760 -5.430 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.935 17.998 -7.005 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.734 17.406 -6.680 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.893 16.046 -4.883 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.480 17.369 -7.319 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.631 16.010 -5.497 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.426 16.660 -6.722 1.00 1.00 C ATOM 0 H TRP A 22 6.688 18.623 -1.890 1.00 1.00 H new ATOM 0 HA TRP A 22 5.531 15.978 -2.594 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.002 17.323 -3.692 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.566 15.645 -3.952 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.915 18.118 -6.090 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.095 18.541 -7.854 1.00 1.00 H new ATOM 0 HE3 TRP A 22 4.036 15.508 -3.958 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.331 17.881 -8.258 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.817 15.481 -5.025 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.461 16.615 -7.205 1.00 1.00 H new ATOM 312 N GLU A 23 6.587 14.960 -0.779 1.00 1.00 N ATOM 313 CA GLU A 23 6.929 14.121 0.360 1.00 1.00 C ATOM 314 C GLU A 23 6.920 12.660 -0.160 1.00 1.00 C ATOM 315 O GLU A 23 5.882 12.198 -0.642 1.00 1.00 O ATOM 316 CB GLU A 23 5.864 14.416 1.442 1.00 1.00 C ATOM 317 CG GLU A 23 5.674 13.385 2.555 1.00 1.00 C ATOM 318 CD GLU A 23 6.742 13.336 3.641 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.813 12.752 3.382 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.348 13.503 4.816 1.00 1.00 O ATOM 0 H GLU A 23 5.732 14.611 -1.213 1.00 1.00 H new ATOM 0 HA GLU A 23 7.909 14.305 0.801 1.00 1.00 H new ATOM 0 HB2 GLU A 23 6.115 15.369 1.908 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.905 14.548 0.941 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.713 13.575 3.033 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.612 12.398 2.096 1.00 1.00 H new ATOM 327 N PRO A 24 8.048 11.924 -0.166 1.00 1.00 N ATOM 328 CA PRO A 24 8.122 10.549 -0.670 1.00 1.00 C ATOM 329 C PRO A 24 7.371 9.577 0.241 1.00 1.00 C ATOM 330 O PRO A 24 7.463 9.600 1.471 1.00 1.00 O ATOM 331 CB PRO A 24 9.617 10.223 -0.727 1.00 1.00 C ATOM 332 CG PRO A 24 10.218 11.093 0.374 1.00 1.00 C ATOM 333 CD PRO A 24 9.344 12.345 0.341 1.00 1.00 C ATOM 0 HA PRO A 24 7.651 10.452 -1.648 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.803 9.164 -0.547 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.042 10.461 -1.702 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.178 10.599 1.345 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.264 11.326 0.177 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.250 12.780 1.336 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.783 13.109 -0.301 1.00 1.00 H new ATOM 341 N ARG A 25 6.644 8.660 -0.387 1.00 1.00 N ATOM 342 CA ARG A 25 5.949 7.553 0.257 1.00 1.00 C ATOM 343 C ARG A 25 6.182 6.305 -0.568 1.00 1.00 C ATOM 344 O ARG A 25 6.878 6.350 -1.577 1.00 1.00 O ATOM 345 CB ARG A 25 4.454 7.882 0.417 1.00 1.00 C ATOM 346 CG ARG A 25 4.199 8.943 1.486 1.00 1.00 C ATOM 347 CD ARG A 25 4.530 8.468 2.904 1.00 1.00 C ATOM 348 NE ARG A 25 4.251 9.530 3.879 1.00 1.00 N ATOM 349 CZ ARG A 25 5.135 10.435 4.326 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.410 10.401 3.949 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.724 11.379 5.168 1.00 1.00 N ATOM 0 H ARG A 25 6.518 8.668 -1.399 1.00 1.00 H new ATOM 0 HA ARG A 25 6.336 7.383 1.262 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.058 8.230 -0.537 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.911 6.973 0.675 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.794 9.828 1.259 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.152 9.244 1.446 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.942 7.582 3.144 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.580 8.179 2.962 1.00 1.00 H new ATOM 0 HE ARG A 25 3.302 9.584 4.249 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.733 9.677 3.308 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.065 11.099 4.301 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.749 11.408 5.465 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.384 12.074 5.517 1.00 1.00 H new ATOM 365 N TRP A 26 5.619 5.192 -0.132 1.00 1.00 N ATOM 366 CA TRP A 26 5.647 3.897 -0.773 1.00 1.00 C ATOM 367 C TRP A 26 4.199 3.500 -1.039 1.00 1.00 C ATOM 368 O TRP A 26 3.327 3.831 -0.236 1.00 1.00 O ATOM 369 CB TRP A 26 6.338 2.914 0.186 1.00 1.00 C ATOM 370 CG TRP A 26 7.824 3.045 0.285 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.510 3.910 1.064 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.819 2.296 -0.452 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.866 3.742 0.852 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.112 2.788 -0.115 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.738 1.254 -1.392 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.274 2.288 -0.723 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.884 0.818 -2.080 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.154 1.313 -1.730 1.00 1.00 C ATOM 0 H TRP A 26 5.094 5.172 0.742 1.00 1.00 H new ATOM 0 HA TRP A 26 6.195 3.901 -1.715 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.913 3.045 1.181 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.101 1.898 -0.131 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.068 4.622 1.746 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.593 4.258 1.348 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.786 0.784 -1.588 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.247 2.647 -0.422 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.789 0.100 -2.881 1.00 1.00 H new ATOM 0 HH2 TRP A 26 12.035 0.945 -2.234 1.00 1.00 H new ATOM 389 N ALA A 27 3.924 2.837 -2.160 1.00 1.00 N ATOM 390 CA ALA A 27 2.604 2.289 -2.451 1.00 1.00 C ATOM 391 C ALA A 27 2.772 1.003 -3.242 1.00 1.00 C ATOM 392 O ALA A 27 3.728 0.863 -4.018 1.00 1.00 O ATOM 393 CB ALA A 27 1.711 3.259 -3.235 1.00 1.00 C ATOM 0 H ALA A 27 4.612 2.665 -2.893 1.00 1.00 H new ATOM 0 HA ALA A 27 2.108 2.104 -1.498 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.743 2.793 -3.420 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.570 4.172 -2.656 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.185 3.502 -4.186 1.00 1.00 H new ATOM 399 N TYR A 28 1.827 0.087 -3.061 1.00 1.00 N ATOM 400 CA TYR A 28 1.766 -1.143 -3.821 1.00 1.00 C ATOM 401 C TYR A 28 1.154 -0.876 -5.189 1.00 1.00 C ATOM 402 O TYR A 28 0.240 -0.064 -5.329 1.00 1.00 O ATOM 403 CB TYR A 28 0.935 -2.195 -3.090 1.00 1.00 C ATOM 404 CG TYR A 28 0.822 -3.460 -3.916 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.908 -4.350 -4.042 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.360 -3.695 -4.637 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.792 -5.488 -4.863 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.487 -4.839 -5.434 1.00 1.00 C ATOM 409 CZ TYR A 28 0.583 -5.749 -5.549 1.00 1.00 C ATOM 410 OH TYR A 28 0.425 -6.845 -6.337 1.00 1.00 O ATOM 0 H TYR A 28 1.078 0.184 -2.375 1.00 1.00 H new ATOM 0 HA TYR A 28 2.782 -1.521 -3.939 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.394 -2.423 -2.128 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.060 -1.800 -2.883 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.828 -4.159 -3.509 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.175 -2.989 -4.576 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.628 -6.163 -4.969 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.410 -5.025 -5.963 1.00 1.00 H new ATOM 0 HH TYR A 28 1.193 -7.443 -6.223 1.00 1.00 H new ATOM 420 N SER A 29 1.744 -1.444 -6.232 1.00 1.00 N ATOM 421 CA SER A 29 1.237 -1.422 -7.589 1.00 1.00 C ATOM 422 C SER A 29 0.925 -2.841 -8.062 1.00 1.00 C ATOM 423 O SER A 29 1.890 -3.575 -8.284 1.00 1.00 O ATOM 424 CB SER A 29 2.285 -0.695 -8.414 1.00 1.00 C ATOM 425 OG SER A 29 2.103 0.672 -8.092 1.00 1.00 O ATOM 0 H SER A 29 2.624 -1.952 -6.148 1.00 1.00 H new ATOM 0 HA SER A 29 0.288 -0.894 -7.684 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.291 -1.031 -8.163 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.145 -0.874 -9.480 1.00 1.00 H new ATOM 0 HG SER A 29 2.830 1.200 -8.483 1.00 1.00 H new ATOM 431 N PRO A 30 -0.344 -3.219 -8.317 1.00 1.00 N ATOM 432 CA PRO A 30 -0.654 -4.523 -8.898 1.00 1.00 C ATOM 433 C PRO A 30 -0.130 -4.611 -10.333 1.00 1.00 C ATOM 434 O PRO A 30 0.351 -5.657 -10.752 1.00 1.00 O ATOM 435 CB PRO A 30 -2.178 -4.676 -8.825 1.00 1.00 C ATOM 436 CG PRO A 30 -2.696 -3.244 -8.709 1.00 1.00 C ATOM 437 CD PRO A 30 -1.569 -2.497 -7.998 1.00 1.00 C ATOM 0 HA PRO A 30 -0.169 -5.334 -8.355 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.571 -5.170 -9.713 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.477 -5.278 -7.967 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -2.903 -2.814 -9.689 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.624 -3.201 -8.140 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.512 -1.463 -8.337 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.737 -2.470 -6.921 1.00 1.00 H new ATOM 445 N LEU A 31 -0.122 -3.489 -11.065 1.00 1.00 N ATOM 446 CA LEU A 31 0.422 -3.384 -12.420 1.00 1.00 C ATOM 447 C LEU A 31 1.940 -3.602 -12.473 1.00 1.00 C ATOM 448 O LEU A 31 2.494 -3.759 -13.555 1.00 1.00 O ATOM 449 CB LEU A 31 0.046 -2.029 -13.024 1.00 1.00 C ATOM 450 CG LEU A 31 -1.412 -2.023 -13.520 1.00 1.00 C ATOM 451 CD1 LEU A 31 -1.845 -0.578 -13.737 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.604 -2.800 -14.830 1.00 1.00 C ATOM 0 H LEU A 31 -0.504 -2.608 -10.720 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.021 -4.185 -13.012 1.00 1.00 H new ATOM 0 HB2 LEU A 31 0.182 -1.246 -12.278 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.715 -1.800 -13.853 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.018 -2.517 -12.760 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -2.876 -0.556 -14.089 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -1.770 -0.031 -12.797 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.198 -0.112 -14.480 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -2.652 -2.759 -15.127 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -0.987 -2.355 -15.611 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.309 -3.839 -14.683 1.00 1.00 H new ATOM 464 N LEU A 32 2.620 -3.583 -11.324 1.00 1.00 N ATOM 465 CA LEU A 32 4.040 -3.895 -11.166 1.00 1.00 C ATOM 466 C LEU A 32 4.229 -5.133 -10.281 1.00 1.00 C ATOM 467 O LEU A 32 5.357 -5.565 -10.062 1.00 1.00 O ATOM 468 CB LEU A 32 4.720 -2.674 -10.532 1.00 1.00 C ATOM 469 CG LEU A 32 5.039 -1.564 -11.551 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.358 -0.258 -10.815 1.00 1.00 C ATOM 471 CD2 LEU A 32 6.229 -1.934 -12.446 1.00 1.00 C ATOM 0 H LEU A 32 2.174 -3.339 -10.440 1.00 1.00 H new ATOM 0 HA LEU A 32 4.485 -4.117 -12.136 1.00 1.00 H new ATOM 0 HB2 LEU A 32 4.074 -2.269 -9.753 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.644 -2.991 -10.047 1.00 1.00 H new ATOM 0 HG LEU A 32 4.160 -1.440 -12.183 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.583 0.523 -11.541 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.499 0.041 -10.215 1.00 1.00 H new ATOM 0 HD13 LEU A 32 6.220 -0.408 -10.165 1.00 1.00 H new ATOM 0 HD21 LEU A 32 6.420 -1.124 -13.150 1.00 1.00 H new ATOM 0 HD22 LEU A 32 7.113 -2.094 -11.828 1.00 1.00 H new ATOM 0 HD23 LEU A 32 6.000 -2.847 -12.996 1.00 1.00 H new ATOM 483 N GLN A 33 3.118 -5.653 -9.754 1.00 1.00 N ATOM 484 CA GLN A 33 2.935 -6.725 -8.786 1.00 1.00 C ATOM 485 C GLN A 33 3.971 -6.525 -7.662 1.00 1.00 C ATOM 486 O GLN A 33 4.636 -7.465 -7.230 1.00 1.00 O ATOM 487 CB GLN A 33 2.962 -8.088 -9.512 1.00 1.00 C ATOM 488 CG GLN A 33 2.284 -9.270 -8.785 1.00 1.00 C ATOM 489 CD GLN A 33 2.663 -9.513 -7.324 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.124 -8.880 -6.420 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.551 -10.457 -7.053 1.00 1.00 N ATOM 0 H GLN A 33 2.212 -5.280 -10.037 1.00 1.00 H new ATOM 0 HA GLN A 33 1.959 -6.705 -8.300 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.484 -7.966 -10.484 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.002 -8.354 -9.699 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.205 -9.119 -8.832 1.00 1.00 H new ATOM 0 HG3 GLN A 33 2.503 -10.179 -9.345 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.992 -10.976 -7.813 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.794 -10.665 -6.085 1.00 1.00 H new ATOM 500 N GLN A 34 4.186 -5.272 -7.227 1.00 1.00 N ATOM 501 CA GLN A 34 5.179 -4.972 -6.201 1.00 1.00 C ATOM 502 C GLN A 34 4.975 -3.540 -5.707 1.00 1.00 C ATOM 503 O GLN A 34 4.315 -2.718 -6.352 1.00 1.00 O ATOM 504 CB GLN A 34 6.600 -5.101 -6.799 1.00 1.00 C ATOM 505 CG GLN A 34 7.692 -5.327 -5.740 1.00 1.00 C ATOM 506 CD GLN A 34 9.103 -5.475 -6.310 1.00 1.00 C ATOM 507 OE1 GLN A 34 10.066 -5.031 -5.685 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.281 -6.119 -7.451 1.00 1.00 N ATOM 0 H GLN A 34 3.682 -4.456 -7.574 1.00 1.00 H new ATOM 0 HA GLN A 34 5.066 -5.672 -5.373 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.614 -5.930 -7.507 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.832 -4.197 -7.362 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.682 -4.491 -5.041 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.448 -6.223 -5.169 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.477 -6.483 -7.962 1.00 1.00 H new ATOM 0 HE22 GLN A 34 10.223 -6.251 -7.820 1.00 1.00 H new ATOM 517 N CYS A 35 5.587 -3.224 -4.570 1.00 1.00 N ATOM 518 CA CYS A 35 5.620 -1.885 -4.019 1.00 1.00 C ATOM 519 C CYS A 35 6.757 -1.088 -4.629 1.00 1.00 C ATOM 520 O CYS A 35 7.808 -1.624 -4.984 1.00 1.00 O ATOM 521 CB CYS A 35 5.807 -1.930 -2.511 1.00 1.00 C ATOM 522 SG CYS A 35 4.319 -2.398 -1.621 1.00 1.00 S ATOM 0 H CYS A 35 6.082 -3.909 -3.999 1.00 1.00 H new ATOM 0 HA CYS A 35 4.669 -1.406 -4.253 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.602 -2.637 -2.272 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.136 -0.951 -2.164 1.00 1.00 H new ATOM 527 N HIS A 36 6.557 0.225 -4.683 1.00 1.00 N ATOM 528 CA HIS A 36 7.580 1.175 -5.124 1.00 1.00 C ATOM 529 C HIS A 36 7.390 2.542 -4.449 1.00 1.00 C ATOM 530 O HIS A 36 6.276 2.835 -4.008 1.00 1.00 O ATOM 531 CB HIS A 36 7.553 1.280 -6.664 1.00 1.00 C ATOM 532 CG HIS A 36 6.300 1.902 -7.240 1.00 1.00 C ATOM 533 ND1 HIS A 36 6.049 3.260 -7.323 1.00 1.00 N ATOM 534 CD2 HIS A 36 5.209 1.243 -7.741 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.821 3.431 -7.838 1.00 1.00 C ATOM 536 NE2 HIS A 36 4.309 2.219 -8.115 1.00 1.00 N ATOM 0 H HIS A 36 5.675 0.666 -4.421 1.00 1.00 H new ATOM 0 HA HIS A 36 8.563 0.813 -4.823 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.413 1.865 -6.988 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.671 0.281 -7.084 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.688 4.004 -7.041 1.00 1.00 H new ATOM 0 HD2 HIS A 36 5.079 0.174 -7.826 1.00 1.00 H new ATOM 0 HE1 HIS A 36 4.329 4.379 -8.002 1.00 1.00 H new ATOM 545 N PRO A 37 8.432 3.396 -4.376 1.00 1.00 N ATOM 546 CA PRO A 37 8.296 4.761 -3.873 1.00 1.00 C ATOM 547 C PRO A 37 7.386 5.595 -4.784 1.00 1.00 C ATOM 548 O PRO A 37 7.254 5.264 -5.966 1.00 1.00 O ATOM 549 CB PRO A 37 9.706 5.365 -3.861 1.00 1.00 C ATOM 550 CG PRO A 37 10.635 4.160 -3.939 1.00 1.00 C ATOM 551 CD PRO A 37 9.821 3.121 -4.706 1.00 1.00 C ATOM 0 HA PRO A 37 7.848 4.758 -2.879 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.857 6.038 -4.705 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.882 5.945 -2.955 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.563 4.403 -4.457 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.909 3.801 -2.947 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.993 3.202 -5.779 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.101 2.109 -4.414 1.00 1.00 H new ATOM 559 N PHE A 38 6.809 6.698 -4.306 1.00 1.00 N ATOM 560 CA PHE A 38 6.030 7.612 -5.127 1.00 1.00 C ATOM 561 C PHE A 38 6.017 8.975 -4.446 1.00 1.00 C ATOM 562 O PHE A 38 6.493 9.113 -3.317 1.00 1.00 O ATOM 563 CB PHE A 38 4.609 7.075 -5.390 1.00 1.00 C ATOM 564 CG PHE A 38 3.593 7.274 -4.280 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.565 6.412 -3.168 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.639 8.306 -4.382 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.579 6.572 -2.179 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.659 8.466 -3.390 1.00 1.00 C ATOM 569 CZ PHE A 38 1.625 7.596 -2.289 1.00 1.00 C ATOM 0 H PHE A 38 6.873 6.981 -3.328 1.00 1.00 H new ATOM 0 HA PHE A 38 6.491 7.708 -6.110 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.226 7.551 -6.292 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.681 6.008 -5.599 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.301 5.627 -3.074 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.662 8.977 -5.228 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.555 5.904 -1.331 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.931 9.259 -3.474 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.867 7.714 -1.529 1.00 1.00 H new ATOM 579 N VAL A 39 5.484 9.976 -5.143 1.00 1.00 N ATOM 580 CA VAL A 39 5.487 11.355 -4.703 1.00 1.00 C ATOM 581 C VAL A 39 4.079 11.673 -4.194 1.00 1.00 C ATOM 582 O VAL A 39 3.109 11.611 -4.952 1.00 1.00 O ATOM 583 CB VAL A 39 5.954 12.265 -5.857 1.00 1.00 C ATOM 584 CG1 VAL A 39 6.356 13.619 -5.284 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.175 11.723 -6.626 1.00 1.00 C ATOM 0 H VAL A 39 5.031 9.841 -6.047 1.00 1.00 H new ATOM 0 HA VAL A 39 6.189 11.530 -3.887 1.00 1.00 H new ATOM 0 HB VAL A 39 5.117 12.324 -6.552 1.00 1.00 H new ATOM 0 HG11 VAL A 39 6.688 14.272 -6.091 1.00 1.00 H new ATOM 0 HG12 VAL A 39 5.500 14.070 -4.782 1.00 1.00 H new ATOM 0 HG13 VAL A 39 7.167 13.485 -4.569 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.442 12.419 -7.421 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.016 11.613 -5.942 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.931 10.753 -7.059 1.00 1.00 H new ATOM 595 N TYR A 40 3.983 11.959 -2.902 1.00 1.00 N ATOM 596 CA TYR A 40 2.815 12.302 -2.102 1.00 1.00 C ATOM 597 C TYR A 40 2.973 13.732 -1.574 1.00 1.00 C ATOM 598 O TYR A 40 4.045 14.307 -1.746 1.00 1.00 O ATOM 599 CB TYR A 40 2.713 11.207 -1.034 1.00 1.00 C ATOM 600 CG TYR A 40 1.948 11.526 0.226 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.548 11.509 0.304 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.706 11.817 1.368 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.079 11.723 1.543 1.00 1.00 C ATOM 604 CE2 TYR A 40 2.094 11.977 2.614 1.00 1.00 C ATOM 605 CZ TYR A 40 0.690 11.914 2.711 1.00 1.00 C ATOM 606 OH TYR A 40 0.101 12.054 3.921 1.00 1.00 O ATOM 0 H TYR A 40 4.822 11.955 -2.322 1.00 1.00 H new ATOM 0 HA TYR A 40 1.875 12.321 -2.654 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.253 10.332 -1.493 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.725 10.922 -0.749 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.044 11.333 -0.582 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.778 11.919 1.284 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.157 11.741 1.602 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.693 12.148 3.496 1.00 1.00 H new ATOM 0 HH TYR A 40 -0.717 12.586 3.827 1.00 1.00 H new ATOM 616 N GLY A 41 1.939 14.321 -0.960 1.00 1.00 N ATOM 617 CA GLY A 41 1.955 15.722 -0.552 1.00 1.00 C ATOM 618 C GLY A 41 1.732 16.025 0.926 1.00 1.00 C ATOM 619 O GLY A 41 1.443 17.171 1.259 1.00 1.00 O ATOM 0 H GLY A 41 1.071 13.836 -0.734 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.916 16.146 -0.841 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.190 16.248 -1.123 1.00 1.00 H new ATOM 623 N GLY A 42 1.847 15.039 1.814 1.00 1.00 N ATOM 624 CA GLY A 42 1.790 15.221 3.266 1.00 1.00 C ATOM 625 C GLY A 42 0.382 15.318 3.842 1.00 1.00 C ATOM 626 O GLY A 42 0.151 14.819 4.941 1.00 1.00 O ATOM 0 H GLY A 42 1.986 14.067 1.538 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.306 14.388 3.743 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.337 16.127 3.527 1.00 1.00 H new ATOM 630 N CYS A 43 -0.541 15.951 3.125 1.00 1.00 N ATOM 631 CA CYS A 43 -1.956 16.009 3.476 1.00 1.00 C ATOM 632 C CYS A 43 -2.629 14.641 3.239 1.00 1.00 C ATOM 633 O CYS A 43 -1.956 13.630 3.028 1.00 1.00 O ATOM 634 CB CYS A 43 -2.609 17.165 2.720 1.00 1.00 C ATOM 635 SG CYS A 43 -2.204 17.259 0.972 1.00 1.00 S ATOM 0 H CYS A 43 -0.321 16.450 2.263 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.083 16.212 4.539 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.691 17.080 2.822 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.316 18.101 3.196 1.00 1.00 H new ATOM 640 N GLU A 44 -3.950 14.604 3.389 1.00 1.00 N ATOM 641 CA GLU A 44 -4.866 13.467 3.302 1.00 1.00 C ATOM 642 C GLU A 44 -4.443 12.412 2.269 1.00 1.00 C ATOM 643 O GLU A 44 -4.104 12.729 1.128 1.00 1.00 O ATOM 644 CB GLU A 44 -6.283 13.943 2.949 1.00 1.00 C ATOM 645 CG GLU A 44 -6.854 14.972 3.930 1.00 1.00 C ATOM 646 CD GLU A 44 -6.304 16.376 3.660 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.664 16.964 2.617 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.405 16.787 4.425 1.00 1.00 O ATOM 0 H GLU A 44 -4.461 15.462 3.597 1.00 1.00 H new ATOM 0 HA GLU A 44 -4.842 12.999 4.286 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.272 14.376 1.949 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -6.948 13.080 2.915 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -7.941 14.985 3.852 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.611 14.676 4.951 1.00 1.00 H new ATOM 655 N GLY A 45 -4.527 11.136 2.639 1.00 1.00 N ATOM 656 CA GLY A 45 -4.289 10.013 1.750 1.00 1.00 C ATOM 657 C GLY A 45 -5.064 8.808 2.266 1.00 1.00 C ATOM 658 O GLY A 45 -5.459 8.779 3.434 1.00 1.00 O ATOM 0 H GLY A 45 -4.768 10.853 3.589 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.605 10.260 0.737 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.224 9.786 1.705 1.00 1.00 H new ATOM 662 N ASN A 46 -5.265 7.809 1.406 1.00 1.00 N ATOM 663 CA ASN A 46 -5.965 6.581 1.778 1.00 1.00 C ATOM 664 C ASN A 46 -4.916 5.546 2.208 1.00 1.00 C ATOM 665 O ASN A 46 -3.721 5.825 2.255 1.00 1.00 O ATOM 666 CB ASN A 46 -6.840 6.024 0.635 1.00 1.00 C ATOM 667 CG ASN A 46 -7.953 6.922 0.105 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.904 8.138 0.193 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.968 6.331 -0.504 1.00 1.00 N ATOM 0 H ASN A 46 -4.948 7.829 0.437 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.648 6.805 2.598 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.185 5.771 -0.199 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.292 5.094 0.979 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.719 6.893 -0.905 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.000 5.314 -0.572 1.00 1.00 H new ATOM 676 N GLY A 47 -5.375 4.319 2.460 1.00 1.00 N ATOM 677 CA GLY A 47 -4.588 3.218 3.007 1.00 1.00 C ATOM 678 C GLY A 47 -3.353 2.812 2.205 1.00 1.00 C ATOM 679 O GLY A 47 -2.405 2.319 2.806 1.00 1.00 O ATOM 0 H GLY A 47 -6.344 4.057 2.281 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.269 3.491 4.013 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.236 2.347 3.103 1.00 1.00 H new ATOM 683 N ASN A 48 -3.322 2.998 0.878 1.00 1.00 N ATOM 684 CA ASN A 48 -2.136 2.686 0.079 1.00 1.00 C ATOM 685 C ASN A 48 -1.201 3.890 0.097 1.00 1.00 C ATOM 686 O ASN A 48 -0.981 4.566 -0.913 1.00 1.00 O ATOM 687 CB ASN A 48 -2.469 2.210 -1.345 1.00 1.00 C ATOM 688 CG ASN A 48 -1.256 1.558 -2.018 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.206 1.351 -1.420 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.364 1.190 -3.279 1.00 1.00 N ATOM 0 H ASN A 48 -4.107 3.363 0.338 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.628 1.834 0.531 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.293 1.497 -1.308 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.807 3.056 -1.943 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.579 0.738 -3.747 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.233 1.357 -3.786 1.00 1.00 H new ATOM 697 N ASN A 49 -0.712 4.201 1.293 1.00 1.00 N ATOM 698 CA ASN A 49 0.287 5.215 1.535 1.00 1.00 C ATOM 699 C ASN A 49 1.132 4.641 2.657 1.00 1.00 C ATOM 700 O ASN A 49 0.682 4.533 3.798 1.00 1.00 O ATOM 701 CB ASN A 49 -0.403 6.522 1.951 1.00 1.00 C ATOM 702 CG ASN A 49 0.580 7.676 2.063 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.400 7.757 2.976 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.517 8.602 1.121 1.00 1.00 N ATOM 0 H ASN A 49 -1.017 3.732 2.146 1.00 1.00 H new ATOM 0 HA ASN A 49 0.893 5.453 0.661 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.174 6.772 1.222 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.904 6.378 2.908 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.154 9.398 1.145 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.169 8.520 0.370 1.00 1.00 H new ATOM 711 N PHE A 50 2.381 4.329 2.348 1.00 1.00 N ATOM 712 CA PHE A 50 3.285 3.652 3.255 1.00 1.00 C ATOM 713 C PHE A 50 4.487 4.535 3.459 1.00 1.00 C ATOM 714 O PHE A 50 4.911 5.286 2.579 1.00 1.00 O ATOM 715 CB PHE A 50 3.626 2.254 2.717 1.00 1.00 C ATOM 716 CG PHE A 50 2.400 1.364 2.738 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.841 0.986 3.972 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.741 1.019 1.543 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.632 0.276 4.018 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.541 0.290 1.587 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.026 -0.059 2.824 1.00 1.00 C ATOM 0 H PHE A 50 2.799 4.544 1.443 1.00 1.00 H new ATOM 0 HA PHE A 50 2.826 3.485 4.229 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.008 2.333 1.699 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.417 1.808 3.321 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.346 1.244 4.891 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.158 1.315 0.592 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.209 -0.012 4.969 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.054 -0.003 0.669 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.969 -0.585 2.856 1.00 1.00 H new ATOM 731 N HIS A 51 5.036 4.460 4.660 1.00 1.00 N ATOM 732 CA HIS A 51 6.180 5.270 5.035 1.00 1.00 C ATOM 733 C HIS A 51 7.471 4.496 4.791 1.00 1.00 C ATOM 734 O HIS A 51 8.549 5.067 4.927 1.00 1.00 O ATOM 735 CB HIS A 51 6.038 5.667 6.506 1.00 1.00 C ATOM 736 CG HIS A 51 5.011 6.760 6.729 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.276 8.028 7.220 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.667 6.681 6.466 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.106 8.698 7.269 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.115 7.902 6.806 1.00 1.00 N ATOM 0 H HIS A 51 4.703 3.839 5.398 1.00 1.00 H new ATOM 0 HA HIS A 51 6.219 6.174 4.427 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.758 4.789 7.088 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.005 6.003 6.881 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.140 5.826 6.068 1.00 1.00 H new ATOM 0 HE1 HIS A 51 3.980 9.711 7.622 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.131 8.158 6.722 1.00 1.00 H new ATOM 749 N SER A 52 7.372 3.237 4.380 1.00 1.00 N ATOM 750 CA SER A 52 8.514 2.354 4.247 1.00 1.00 C ATOM 751 C SER A 52 8.199 1.226 3.276 1.00 1.00 C ATOM 752 O SER A 52 7.044 1.016 2.902 1.00 1.00 O ATOM 753 CB SER A 52 8.822 1.798 5.652 1.00 1.00 C ATOM 754 OG SER A 52 7.603 1.532 6.333 1.00 1.00 O ATOM 0 H SER A 52 6.485 2.800 4.128 1.00 1.00 H new ATOM 0 HA SER A 52 9.377 2.889 3.851 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.413 0.886 5.572 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.417 2.516 6.216 1.00 1.00 H new ATOM 0 HG SER A 52 7.711 0.739 6.899 1.00 1.00 H new ATOM 760 N ARG A 53 9.245 0.503 2.868 1.00 1.00 N ATOM 761 CA ARG A 53 9.074 -0.695 2.055 1.00 1.00 C ATOM 762 C ARG A 53 8.375 -1.734 2.932 1.00 1.00 C ATOM 763 O ARG A 53 7.373 -2.274 2.511 1.00 1.00 O ATOM 764 CB ARG A 53 10.410 -1.183 1.481 1.00 1.00 C ATOM 765 CG ARG A 53 10.229 -2.392 0.549 1.00 1.00 C ATOM 766 CD ARG A 53 9.574 -2.083 -0.804 1.00 1.00 C ATOM 767 NE ARG A 53 9.172 -3.322 -1.474 1.00 1.00 N ATOM 768 CZ ARG A 53 9.601 -3.935 -2.576 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.430 -3.349 -3.432 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.181 -5.165 -2.826 1.00 1.00 N ATOM 0 H ARG A 53 10.215 0.729 3.089 1.00 1.00 H new ATOM 0 HA ARG A 53 8.459 -0.491 1.178 1.00 1.00 H new ATOM 0 HB2 ARG A 53 10.887 -0.371 0.933 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.079 -1.452 2.298 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.206 -2.840 0.368 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.626 -3.140 1.064 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.704 -1.444 -0.656 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.271 -1.531 -1.435 1.00 1.00 H new ATOM 0 HE ARG A 53 8.412 -3.813 -1.003 1.00 1.00 H new ATOM 0 HH11 ARG A 53 10.758 -2.400 -3.255 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.738 -3.848 -4.266 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.540 -5.626 -2.180 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.498 -5.652 -3.665 1.00 1.00 H new ATOM 784 N GLU A 54 8.870 -1.931 4.155 1.00 1.00 N ATOM 785 CA GLU A 54 8.347 -2.786 5.222 1.00 1.00 C ATOM 786 C GLU A 54 6.822 -2.777 5.295 1.00 1.00 C ATOM 787 O GLU A 54 6.189 -3.787 5.019 1.00 1.00 O ATOM 788 CB GLU A 54 9.037 -2.295 6.507 1.00 1.00 C ATOM 789 CG GLU A 54 8.400 -2.605 7.876 1.00 1.00 C ATOM 790 CD GLU A 54 8.008 -1.300 8.585 1.00 1.00 C ATOM 791 OE1 GLU A 54 7.449 -0.415 7.891 1.00 1.00 O ATOM 792 OE2 GLU A 54 8.337 -1.141 9.774 1.00 1.00 O ATOM 0 H GLU A 54 9.722 -1.454 4.450 1.00 1.00 H new ATOM 0 HA GLU A 54 8.571 -3.838 5.044 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.045 -2.709 6.515 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.137 -1.212 6.431 1.00 1.00 H new ATOM 0 HG2 GLU A 54 7.520 -3.233 7.742 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.101 -3.166 8.493 1.00 1.00 H new ATOM 799 N SER A 55 6.235 -1.639 5.643 1.00 1.00 N ATOM 800 CA SER A 55 4.779 -1.517 5.778 1.00 1.00 C ATOM 801 C SER A 55 4.038 -1.863 4.465 1.00 1.00 C ATOM 802 O SER A 55 2.987 -2.523 4.441 1.00 1.00 O ATOM 803 CB SER A 55 4.438 -0.117 6.326 1.00 1.00 C ATOM 804 OG SER A 55 5.050 0.963 5.630 1.00 1.00 O ATOM 0 H SER A 55 6.745 -0.778 5.839 1.00 1.00 H new ATOM 0 HA SER A 55 4.421 -2.255 6.496 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.357 0.016 6.295 1.00 1.00 H new ATOM 0 HB3 SER A 55 4.735 -0.070 7.374 1.00 1.00 H new ATOM 0 HG SER A 55 5.965 1.087 5.958 1.00 1.00 H new ATOM 810 N CYS A 56 4.633 -1.455 3.345 1.00 1.00 N ATOM 811 CA CYS A 56 4.068 -1.720 2.039 1.00 1.00 C ATOM 812 C CYS A 56 4.054 -3.228 1.813 1.00 1.00 C ATOM 813 O CYS A 56 3.047 -3.734 1.339 1.00 1.00 O ATOM 814 CB CYS A 56 4.888 -0.994 0.981 1.00 1.00 C ATOM 815 SG CYS A 56 3.985 -0.712 -0.556 1.00 1.00 S ATOM 0 H CYS A 56 5.511 -0.937 3.325 1.00 1.00 H new ATOM 0 HA CYS A 56 3.044 -1.353 1.973 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.217 -0.035 1.382 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.785 -1.574 0.766 1.00 1.00 H new ATOM 820 N GLU A 57 5.114 -3.931 2.220 1.00 1.00 N ATOM 821 CA GLU A 57 5.178 -5.394 2.189 1.00 1.00 C ATOM 822 C GLU A 57 4.123 -5.992 3.128 1.00 1.00 C ATOM 823 O GLU A 57 3.591 -7.071 2.839 1.00 1.00 O ATOM 824 CB GLU A 57 6.543 -5.975 2.520 1.00 1.00 C ATOM 825 CG GLU A 57 7.663 -5.536 1.581 1.00 1.00 C ATOM 826 CD GLU A 57 7.332 -5.326 0.098 1.00 1.00 C ATOM 827 OE1 GLU A 57 6.921 -4.210 -0.283 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.758 -6.155 -0.736 1.00 1.00 O ATOM 0 H GLU A 57 5.961 -3.495 2.584 1.00 1.00 H new ATOM 0 HA GLU A 57 4.976 -5.670 1.154 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.808 -5.690 3.538 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.475 -7.063 2.500 1.00 1.00 H new ATOM 0 HG2 GLU A 57 8.071 -4.601 1.966 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.458 -6.280 1.642 1.00 1.00 H new ATOM 835 N ASP A 58 3.834 -5.328 4.266 1.00 1.00 N ATOM 836 CA ASP A 58 2.743 -5.743 5.155 1.00 1.00 C ATOM 837 C ASP A 58 1.431 -5.660 4.376 1.00 1.00 C ATOM 838 O ASP A 58 0.466 -6.346 4.719 1.00 1.00 O ATOM 839 CB ASP A 58 2.663 -5.061 6.531 1.00 1.00 C ATOM 840 CG ASP A 58 1.763 -5.891 7.473 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.012 -7.115 7.601 1.00 1.00 O ATOM 842 OD2 ASP A 58 0.806 -5.327 8.059 1.00 1.00 O ATOM 0 H ASP A 58 4.343 -4.504 4.586 1.00 1.00 H new ATOM 0 HA ASP A 58 2.963 -6.770 5.446 1.00 1.00 H new ATOM 0 HB2 ASP A 58 3.661 -4.964 6.958 1.00 1.00 H new ATOM 0 HB3 ASP A 58 2.263 -4.053 6.425 1.00 1.00 H new ATOM 847 N ALA A 59 1.342 -4.785 3.367 1.00 1.00 N ATOM 848 CA ALA A 59 0.153 -4.823 2.522 1.00 1.00 C ATOM 849 C ALA A 59 0.353 -5.927 1.449 1.00 1.00 C ATOM 850 O ALA A 59 -0.268 -6.983 1.551 1.00 1.00 O ATOM 851 CB ALA A 59 -0.151 -3.456 1.904 1.00 1.00 C ATOM 0 H ALA A 59 2.039 -4.080 3.127 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.720 -5.067 3.127 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.043 -3.528 1.282 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.319 -2.727 2.697 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.693 -3.138 1.292 1.00 1.00 H new ATOM 857 N CYS A 60 1.294 -5.775 0.507 1.00 1.00 N ATOM 858 CA CYS A 60 1.549 -6.632 -0.666 1.00 1.00 C ATOM 859 C CYS A 60 3.014 -6.491 -1.123 1.00 1.00 C ATOM 860 O CYS A 60 3.632 -5.502 -0.754 1.00 1.00 O ATOM 861 CB CYS A 60 0.558 -6.235 -1.761 1.00 1.00 C ATOM 862 SG CYS A 60 -1.123 -6.803 -1.443 1.00 1.00 S ATOM 0 H CYS A 60 1.947 -4.992 0.545 1.00 1.00 H new ATOM 0 HA CYS A 60 1.403 -7.684 -0.421 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.554 -5.150 -1.862 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.897 -6.642 -2.713 1.00 1.00 H new ATOM 867 N PRO A 61 3.602 -7.337 -2.000 1.00 1.00 N ATOM 868 CA PRO A 61 3.026 -8.424 -2.789 1.00 1.00 C ATOM 869 C PRO A 61 2.705 -9.724 -2.046 1.00 1.00 C ATOM 870 O PRO A 61 3.550 -10.588 -1.841 1.00 1.00 O ATOM 871 CB PRO A 61 4.039 -8.666 -3.914 1.00 1.00 C ATOM 872 CG PRO A 61 5.379 -8.354 -3.255 1.00 1.00 C ATOM 873 CD PRO A 61 5.019 -7.203 -2.321 1.00 1.00 C ATOM 0 HA PRO A 61 2.037 -8.116 -3.130 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.999 -9.693 -4.277 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.851 -8.018 -4.770 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.774 -9.212 -2.711 1.00 1.00 H new ATOM 0 HG3 PRO A 61 6.134 -8.064 -3.986 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.624 -7.239 -1.415 1.00 1.00 H new ATOM 0 HD3 PRO A 61 5.217 -6.243 -2.799 1.00 1.00 H new