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 51 HIS : no HD1:sc= -0.0744 X(o=-0.32,f=-0.38) USER MOD Set 1.2: A 52 SER OG : rot -129:sc= -0.475 USER MOD Set 1.3: A 55 SER OG : rot -87:sc= 0.228 USER MOD Set 2.1: A 29 SER OG : rot 171:sc= -0.0362! USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.4! C(o=1.4!,f=-7.9!) USER MOD Single : A 16 GLN : amide:sc= 0.932 K(o=0.93,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0515 USER MOD Single : A 33 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 1.34 K(o=1.3,f=-5.1!) USER MOD Single : A 40 TYR OH : rot -47:sc= 1.31 USER MOD Single : A 46 ASN : amide:sc= -0.55 K(o=-0.55,f=-2.3!) USER MOD Single : A 48 ASN : amide:sc= 1.99 K(o=2,f=-9.4!) USER MOD Single : A 49 ASN : amide:sc= -0.0615 K(o=-0.061,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.641 -1.621 0.596 1.00 1.00 N ATOM 115 CA ALA A 9 -4.640 -0.683 0.110 1.00 1.00 C ATOM 116 C ALA A 9 -3.926 -1.329 -1.082 1.00 1.00 C ATOM 117 O ALA A 9 -3.635 -0.665 -2.072 1.00 1.00 O ATOM 118 CB ALA A 9 -3.646 -0.380 1.236 1.00 1.00 C ATOM 0 HA ALA A 9 -5.101 0.254 -0.204 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.893 0.322 0.878 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.177 0.057 2.082 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.160 -1.304 1.550 1.00 1.00 H new ATOM 124 N CYS A 10 -3.716 -2.644 -1.004 1.00 1.00 N ATOM 125 CA CYS A 10 -3.140 -3.495 -2.033 1.00 1.00 C ATOM 126 C CYS A 10 -3.965 -3.478 -3.334 1.00 1.00 C ATOM 127 O CYS A 10 -3.432 -3.738 -4.411 1.00 1.00 O ATOM 128 CB CYS A 10 -3.052 -4.895 -1.410 1.00 1.00 C ATOM 129 SG CYS A 10 -2.398 -6.265 -2.391 1.00 1.00 S ATOM 0 H CYS A 10 -3.961 -3.171 -0.166 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.155 -3.139 -2.336 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.440 -4.815 -0.512 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.056 -5.173 -1.088 1.00 1.00 H new ATOM 134 N VAL A 11 -5.264 -3.194 -3.256 1.00 1.00 N ATOM 135 CA VAL A 11 -6.171 -3.127 -4.397 1.00 1.00 C ATOM 136 C VAL A 11 -6.347 -1.676 -4.886 1.00 1.00 C ATOM 137 O VAL A 11 -6.862 -1.470 -5.983 1.00 1.00 O ATOM 138 CB VAL A 11 -7.500 -3.809 -3.975 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.604 -3.787 -5.043 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.272 -5.292 -3.610 1.00 1.00 C ATOM 0 H VAL A 11 -5.727 -2.998 -2.369 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.764 -3.659 -5.257 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.833 -3.218 -3.122 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.493 -4.286 -4.658 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.847 -2.754 -5.294 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.256 -4.305 -5.937 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.220 -5.745 -3.318 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.868 -5.821 -4.473 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.568 -5.358 -2.781 1.00 1.00 H new ATOM 150 N LEU A 12 -5.886 -0.663 -4.141 1.00 1.00 N ATOM 151 CA LEU A 12 -6.132 0.742 -4.450 1.00 1.00 C ATOM 152 C LEU A 12 -4.864 1.393 -5.006 1.00 1.00 C ATOM 153 O LEU A 12 -3.761 1.000 -4.630 1.00 1.00 O ATOM 154 CB LEU A 12 -6.680 1.374 -3.158 1.00 1.00 C ATOM 155 CG LEU A 12 -6.750 2.903 -3.035 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.136 3.444 -3.422 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.457 3.329 -1.597 1.00 1.00 C ATOM 0 H LEU A 12 -5.327 -0.803 -3.299 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.869 0.887 -5.240 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.688 0.988 -3.008 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.071 1.007 -2.331 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.005 3.312 -3.718 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.144 4.529 -3.321 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.357 3.174 -4.455 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.891 3.013 -2.765 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.509 4.415 -1.521 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.193 2.883 -0.928 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.459 2.993 -1.314 1.00 1.00 H new ATOM 169 N PRO A 13 -4.971 2.386 -5.904 1.00 1.00 N ATOM 170 CA PRO A 13 -3.812 3.106 -6.401 1.00 1.00 C ATOM 171 C PRO A 13 -3.203 4.014 -5.325 1.00 1.00 C ATOM 172 O PRO A 13 -3.766 4.231 -4.251 1.00 1.00 O ATOM 173 CB PRO A 13 -4.299 3.890 -7.624 1.00 1.00 C ATOM 174 CG PRO A 13 -5.823 3.969 -7.488 1.00 1.00 C ATOM 175 CD PRO A 13 -6.208 2.915 -6.448 1.00 1.00 C ATOM 0 HA PRO A 13 -3.007 2.425 -6.676 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -3.857 4.886 -7.652 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.014 3.389 -8.549 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.135 4.964 -7.170 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.311 3.772 -8.443 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.819 3.356 -5.660 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.800 2.121 -6.904 1.00 1.00 H new ATOM 183 N ALA A 14 -2.027 4.561 -5.631 1.00 1.00 N ATOM 184 CA ALA A 14 -1.384 5.547 -4.773 1.00 1.00 C ATOM 185 C ALA A 14 -2.210 6.835 -4.832 1.00 1.00 C ATOM 186 O ALA A 14 -2.733 7.169 -5.898 1.00 1.00 O ATOM 187 CB ALA A 14 0.037 5.813 -5.281 1.00 1.00 C ATOM 0 H ALA A 14 -1.500 4.334 -6.474 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.327 5.185 -3.746 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.520 6.551 -4.640 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.610 4.886 -5.262 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.007 6.192 -6.302 1.00 1.00 H new ATOM 193 N VAL A 15 -2.264 7.600 -3.741 1.00 1.00 N ATOM 194 CA VAL A 15 -2.918 8.906 -3.716 1.00 1.00 C ATOM 195 C VAL A 15 -1.930 9.895 -3.123 1.00 1.00 C ATOM 196 O VAL A 15 -1.299 9.642 -2.096 1.00 1.00 O ATOM 197 CB VAL A 15 -4.246 8.873 -2.944 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.960 10.234 -2.943 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.203 7.826 -3.530 1.00 1.00 C ATOM 0 H VAL A 15 -1.854 7.329 -2.847 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.188 9.211 -4.727 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.986 8.612 -1.918 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.893 10.155 -2.384 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.319 10.981 -2.475 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.176 10.532 -3.969 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.134 7.826 -2.963 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.413 8.068 -4.572 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.743 6.840 -3.472 1.00 1.00 H new ATOM 209 N GLN A 16 -1.792 11.015 -3.821 1.00 1.00 N ATOM 210 CA GLN A 16 -0.876 12.093 -3.475 1.00 1.00 C ATOM 211 C GLN A 16 -1.512 13.037 -2.456 1.00 1.00 C ATOM 212 O GLN A 16 -0.813 13.542 -1.584 1.00 1.00 O ATOM 213 CB GLN A 16 -0.457 12.875 -4.730 1.00 1.00 C ATOM 214 CG GLN A 16 0.119 11.979 -5.838 1.00 1.00 C ATOM 215 CD GLN A 16 0.773 12.820 -6.931 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.147 13.168 -7.921 1.00 1.00 O ATOM 217 NE2 GLN A 16 2.039 13.167 -6.771 1.00 1.00 N ATOM 0 H GLN A 16 -2.330 11.203 -4.667 1.00 1.00 H new ATOM 0 HA GLN A 16 0.014 11.648 -3.029 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.321 13.414 -5.120 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.286 13.622 -4.453 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.852 11.293 -5.413 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.675 11.369 -6.269 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.548 12.869 -5.939 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.506 13.733 -7.479 1.00 1.00 H new ATOM 226 N GLY A 17 -2.825 13.241 -2.553 1.00 1.00 N ATOM 227 CA GLY A 17 -3.573 14.189 -1.754 1.00 1.00 C ATOM 228 C GLY A 17 -3.699 15.529 -2.482 1.00 1.00 C ATOM 229 O GLY A 17 -3.100 15.702 -3.546 1.00 1.00 O ATOM 0 H GLY A 17 -3.410 12.730 -3.214 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.565 13.790 -1.541 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.076 14.336 -0.795 1.00 1.00 H new ATOM 233 N PRO A 18 -4.478 16.486 -1.952 1.00 1.00 N ATOM 234 CA PRO A 18 -4.759 17.751 -2.630 1.00 1.00 C ATOM 235 C PRO A 18 -3.615 18.777 -2.552 1.00 1.00 C ATOM 236 O PRO A 18 -3.706 19.843 -3.171 1.00 1.00 O ATOM 237 CB PRO A 18 -6.029 18.275 -1.946 1.00 1.00 C ATOM 238 CG PRO A 18 -5.938 17.716 -0.525 1.00 1.00 C ATOM 239 CD PRO A 18 -5.278 16.355 -0.740 1.00 1.00 C ATOM 0 HA PRO A 18 -4.880 17.591 -3.701 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.062 19.364 -1.945 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.929 17.929 -2.455 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.342 18.357 0.125 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.921 17.621 -0.064 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.655 16.084 0.112 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.027 15.571 -0.849 1.00 1.00 H new ATOM 247 N CYS A 19 -2.570 18.531 -1.759 1.00 1.00 N ATOM 248 CA CYS A 19 -1.494 19.488 -1.515 1.00 1.00 C ATOM 249 C CYS A 19 -0.491 19.565 -2.665 1.00 1.00 C ATOM 250 O CYS A 19 -0.657 18.941 -3.708 1.00 1.00 O ATOM 251 CB CYS A 19 -0.851 19.203 -0.157 1.00 1.00 C ATOM 252 SG CYS A 19 -2.034 19.601 1.142 1.00 1.00 S ATOM 0 H CYS A 19 -2.448 17.648 -1.262 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.924 20.489 -1.475 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.557 18.155 -0.091 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.055 19.797 -0.037 1.00 1.00 H new ATOM 257 N ARG A 20 0.512 20.431 -2.495 1.00 1.00 N ATOM 258 CA ARG A 20 1.547 20.726 -3.490 1.00 1.00 C ATOM 259 C ARG A 20 2.969 20.685 -2.925 1.00 1.00 C ATOM 260 O ARG A 20 3.919 21.076 -3.596 1.00 1.00 O ATOM 261 CB ARG A 20 1.217 22.034 -4.215 1.00 1.00 C ATOM 262 CG ARG A 20 0.182 21.837 -5.345 1.00 1.00 C ATOM 263 CD ARG A 20 -1.074 22.706 -5.220 1.00 1.00 C ATOM 264 NE ARG A 20 -1.993 22.255 -4.152 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.585 23.016 -3.219 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.266 24.302 -3.072 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.505 22.481 -2.426 1.00 1.00 N ATOM 0 H ARG A 20 0.630 20.963 -1.633 1.00 1.00 H new ATOM 0 HA ARG A 20 1.538 19.923 -4.227 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.832 22.758 -3.496 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.131 22.455 -4.633 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.662 22.051 -6.300 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.118 20.789 -5.366 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.777 23.736 -5.023 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.605 22.704 -6.172 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.199 21.256 -4.122 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.560 24.725 -3.675 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.728 24.863 -2.357 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.757 21.498 -2.528 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.960 23.053 -1.714 1.00 1.00 H new ATOM 281 N GLY A 21 3.087 20.318 -1.655 1.00 1.00 N ATOM 282 CA GLY A 21 4.373 20.077 -1.011 1.00 1.00 C ATOM 283 C GLY A 21 4.674 18.632 -1.439 1.00 1.00 C ATOM 284 O GLY A 21 3.730 17.923 -1.780 1.00 1.00 O ATOM 0 H GLY A 21 2.287 20.178 -1.038 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.139 20.773 -1.354 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.313 20.178 0.073 1.00 1.00 H new ATOM 288 N TRP A 22 5.912 18.142 -1.400 1.00 1.00 N ATOM 289 CA TRP A 22 6.231 16.826 -1.932 1.00 1.00 C ATOM 290 C TRP A 22 7.069 16.077 -0.906 1.00 1.00 C ATOM 291 O TRP A 22 8.150 16.517 -0.527 1.00 1.00 O ATOM 292 CB TRP A 22 6.918 16.985 -3.295 1.00 1.00 C ATOM 293 CG TRP A 22 6.122 17.724 -4.343 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.596 18.764 -5.064 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.724 17.561 -4.768 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.599 19.274 -5.868 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.417 18.583 -5.717 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.664 16.687 -4.432 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.137 18.742 -6.277 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.381 16.824 -4.994 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.114 17.851 -5.914 1.00 1.00 C ATOM 0 H TRP A 22 6.709 18.640 -1.004 1.00 1.00 H new ATOM 0 HA TRP A 22 5.334 16.232 -2.107 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.863 17.507 -3.147 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.158 15.994 -3.679 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.607 19.140 -5.017 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.722 20.067 -6.498 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.844 15.892 -3.724 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.943 19.540 -6.978 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.597 16.135 -4.716 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.127 17.955 -6.340 1.00 1.00 H new ATOM 312 N GLU A 23 6.515 14.960 -0.461 1.00 1.00 N ATOM 313 CA GLU A 23 6.965 14.066 0.597 1.00 1.00 C ATOM 314 C GLU A 23 7.032 12.639 0.010 1.00 1.00 C ATOM 315 O GLU A 23 6.012 12.152 -0.482 1.00 1.00 O ATOM 316 CB GLU A 23 5.922 14.212 1.730 1.00 1.00 C ATOM 317 CG GLU A 23 5.974 13.178 2.859 1.00 1.00 C ATOM 318 CD GLU A 23 7.173 13.285 3.805 1.00 1.00 C ATOM 319 OE1 GLU A 23 8.269 13.649 3.346 1.00 1.00 O ATOM 320 OE2 GLU A 23 7.002 12.847 4.969 1.00 1.00 O ATOM 0 H GLU A 23 5.647 14.621 -0.876 1.00 1.00 H new ATOM 0 HA GLU A 23 7.955 14.293 0.991 1.00 1.00 H new ATOM 0 HB2 GLU A 23 6.037 15.202 2.171 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.929 14.176 1.283 1.00 1.00 H new ATOM 0 HG2 GLU A 23 5.061 13.265 3.448 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.973 12.183 2.415 1.00 1.00 H new ATOM 327 N PRO A 24 8.183 11.941 -0.023 1.00 1.00 N ATOM 328 CA PRO A 24 8.272 10.570 -0.528 1.00 1.00 C ATOM 329 C PRO A 24 7.528 9.592 0.385 1.00 1.00 C ATOM 330 O PRO A 24 7.646 9.599 1.616 1.00 1.00 O ATOM 331 CB PRO A 24 9.769 10.258 -0.599 1.00 1.00 C ATOM 332 CG PRO A 24 10.375 11.154 0.478 1.00 1.00 C ATOM 333 CD PRO A 24 9.484 12.393 0.442 1.00 1.00 C ATOM 0 HA PRO A 24 7.801 10.467 -1.506 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.969 9.205 -0.403 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.179 10.482 -1.584 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.359 10.675 1.457 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.415 11.399 0.260 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.408 12.847 1.430 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.895 13.150 -0.226 1.00 1.00 H new ATOM 341 N ARG A 25 6.771 8.701 -0.244 1.00 1.00 N ATOM 342 CA ARG A 25 6.069 7.587 0.382 1.00 1.00 C ATOM 343 C ARG A 25 6.231 6.369 -0.505 1.00 1.00 C ATOM 344 O ARG A 25 6.868 6.441 -1.555 1.00 1.00 O ATOM 345 CB ARG A 25 4.587 7.942 0.604 1.00 1.00 C ATOM 346 CG ARG A 25 4.383 8.940 1.743 1.00 1.00 C ATOM 347 CD ARG A 25 4.750 8.352 3.108 1.00 1.00 C ATOM 348 NE ARG A 25 4.491 9.318 4.180 1.00 1.00 N ATOM 349 CZ ARG A 25 5.375 10.215 4.637 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.630 10.246 4.202 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.003 11.112 5.541 1.00 1.00 N ATOM 0 H ARG A 25 6.623 8.737 -1.253 1.00 1.00 H new ATOM 0 HA ARG A 25 6.491 7.372 1.364 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.176 8.358 -0.316 1.00 1.00 H new ATOM 0 HB3 ARG A 25 4.028 7.031 0.820 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.989 9.827 1.558 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.342 9.263 1.758 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.174 7.444 3.284 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.802 8.068 3.115 1.00 1.00 H new ATOM 0 HE ARG A 25 3.567 9.306 4.611 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.943 9.575 3.501 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.280 10.941 4.569 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.044 11.119 5.888 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.676 11.795 5.889 1.00 1.00 H new ATOM 365 N TRP A 26 5.671 5.247 -0.080 1.00 1.00 N ATOM 366 CA TRP A 26 5.659 3.995 -0.811 1.00 1.00 C ATOM 367 C TRP A 26 4.202 3.603 -1.024 1.00 1.00 C ATOM 368 O TRP A 26 3.377 3.878 -0.157 1.00 1.00 O ATOM 369 CB TRP A 26 6.467 2.971 -0.003 1.00 1.00 C ATOM 370 CG TRP A 26 7.946 3.178 -0.081 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.658 4.133 0.559 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.893 2.474 -0.924 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.976 4.078 0.149 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.163 3.108 -0.813 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.785 1.373 -1.794 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.264 2.702 -1.583 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.850 1.030 -2.646 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.094 1.671 -2.523 1.00 1.00 C ATOM 0 H TRP A 26 5.194 5.184 0.820 1.00 1.00 H new ATOM 0 HA TRP A 26 6.124 4.062 -1.795 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.157 3.018 1.041 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.230 1.969 -0.361 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.258 4.831 1.280 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.717 4.678 0.512 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.878 0.787 -1.807 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.227 3.174 -1.455 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.711 0.269 -3.400 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.920 1.371 -3.151 1.00 1.00 H new ATOM 389 N ALA A 27 3.867 3.015 -2.172 1.00 1.00 N ATOM 390 CA ALA A 27 2.537 2.481 -2.438 1.00 1.00 C ATOM 391 C ALA A 27 2.681 1.171 -3.191 1.00 1.00 C ATOM 392 O ALA A 27 3.601 1.004 -4.005 1.00 1.00 O ATOM 393 CB ALA A 27 1.659 3.446 -3.242 1.00 1.00 C ATOM 0 H ALA A 27 4.518 2.896 -2.948 1.00 1.00 H new ATOM 0 HA ALA A 27 2.040 2.329 -1.480 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.681 2.995 -3.410 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.539 4.377 -2.687 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.132 3.654 -4.202 1.00 1.00 H new ATOM 399 N TYR A 28 1.749 0.260 -2.933 1.00 1.00 N ATOM 400 CA TYR A 28 1.661 -1.002 -3.631 1.00 1.00 C ATOM 401 C TYR A 28 0.977 -0.794 -4.971 1.00 1.00 C ATOM 402 O TYR A 28 0.109 0.063 -5.122 1.00 1.00 O ATOM 403 CB TYR A 28 0.869 -2.012 -2.801 1.00 1.00 C ATOM 404 CG TYR A 28 0.828 -3.382 -3.451 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.912 -4.269 -3.337 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.290 -3.761 -4.210 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.876 -5.529 -3.953 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.357 -5.038 -4.791 1.00 1.00 C ATOM 409 CZ TYR A 28 0.728 -5.928 -4.665 1.00 1.00 C ATOM 410 OH TYR A 28 0.661 -7.173 -5.206 1.00 1.00 O ATOM 0 H TYR A 28 1.028 0.386 -2.223 1.00 1.00 H new ATOM 0 HA TYR A 28 2.667 -1.390 -3.790 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.316 -2.095 -1.810 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.149 -1.647 -2.662 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.783 -3.977 -2.769 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.105 -3.066 -4.348 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.726 -6.191 -3.881 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.241 -5.338 -5.335 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.199 -7.286 -5.662 1.00 1.00 H new ATOM 420 N SER A 29 1.462 -1.462 -6.004 1.00 1.00 N ATOM 421 CA SER A 29 0.859 -1.496 -7.317 1.00 1.00 C ATOM 422 C SER A 29 0.459 -2.941 -7.609 1.00 1.00 C ATOM 423 O SER A 29 1.368 -3.750 -7.813 1.00 1.00 O ATOM 424 CB SER A 29 1.879 -0.864 -8.254 1.00 1.00 C ATOM 425 OG SER A 29 1.790 0.520 -7.974 1.00 1.00 O ATOM 0 H SER A 29 2.318 -2.014 -5.945 1.00 1.00 H new ATOM 0 HA SER A 29 -0.065 -0.928 -7.431 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.883 -1.245 -8.067 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.647 -1.076 -9.298 1.00 1.00 H new ATOM 0 HG SER A 29 2.518 0.993 -8.428 1.00 1.00 H new ATOM 431 N PRO A 30 -0.844 -3.270 -7.716 1.00 1.00 N ATOM 432 CA PRO A 30 -1.270 -4.606 -8.117 1.00 1.00 C ATOM 433 C PRO A 30 -0.912 -4.867 -9.581 1.00 1.00 C ATOM 434 O PRO A 30 -0.527 -5.978 -9.924 1.00 1.00 O ATOM 435 CB PRO A 30 -2.778 -4.675 -7.856 1.00 1.00 C ATOM 436 CG PRO A 30 -3.236 -3.218 -7.831 1.00 1.00 C ATOM 437 CD PRO A 30 -1.999 -2.444 -7.377 1.00 1.00 C ATOM 0 HA PRO A 30 -0.761 -5.384 -7.548 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -3.289 -5.237 -8.637 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.994 -5.174 -6.911 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.573 -2.889 -8.814 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -4.070 -3.074 -7.144 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.943 -1.476 -7.875 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -2.035 -2.249 -6.305 1.00 1.00 H new ATOM 445 N LEU A 31 -0.928 -3.828 -10.424 1.00 1.00 N ATOM 446 CA LEU A 31 -0.500 -3.884 -11.818 1.00 1.00 C ATOM 447 C LEU A 31 0.996 -4.194 -11.958 1.00 1.00 C ATOM 448 O LEU A 31 1.443 -4.546 -13.043 1.00 1.00 O ATOM 449 CB LEU A 31 -0.829 -2.561 -12.525 1.00 1.00 C ATOM 450 CG LEU A 31 -2.342 -2.311 -12.695 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.872 -1.342 -11.629 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.640 -1.738 -14.083 1.00 1.00 C ATOM 0 H LEU A 31 -1.249 -2.901 -10.143 1.00 1.00 H new ATOM 0 HA LEU A 31 -1.047 -4.700 -12.290 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.395 -1.738 -11.958 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.356 -2.556 -13.507 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.844 -3.272 -12.579 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.941 -1.187 -11.777 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.700 -1.762 -10.638 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.352 -0.388 -11.714 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.712 -1.568 -14.184 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.110 -0.794 -14.208 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.311 -2.443 -14.846 1.00 1.00 H new ATOM 464 N LEU A 32 1.774 -4.038 -10.883 1.00 1.00 N ATOM 465 CA LEU A 32 3.187 -4.404 -10.806 1.00 1.00 C ATOM 466 C LEU A 32 3.390 -5.576 -9.839 1.00 1.00 C ATOM 467 O LEU A 32 4.512 -6.046 -9.669 1.00 1.00 O ATOM 468 CB LEU A 32 3.965 -3.177 -10.314 1.00 1.00 C ATOM 469 CG LEU A 32 4.221 -2.137 -11.419 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.683 -0.813 -10.795 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.289 -2.608 -12.415 1.00 1.00 C ATOM 0 H LEU A 32 1.422 -3.639 -10.013 1.00 1.00 H new ATOM 0 HA LEU A 32 3.544 -4.716 -11.787 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.411 -2.706 -9.502 1.00 1.00 H new ATOM 0 HB3 LEU A 32 4.920 -3.502 -9.902 1.00 1.00 H new ATOM 0 HG LEU A 32 3.282 -2.001 -11.956 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.862 -0.082 -11.584 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.911 -0.439 -10.122 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.604 -0.976 -10.236 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.438 -1.843 -13.178 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.227 -2.782 -11.888 1.00 1.00 H new ATOM 0 HD23 LEU A 32 4.962 -3.534 -12.888 1.00 1.00 H new ATOM 483 N GLN A 33 2.311 -6.009 -9.180 1.00 1.00 N ATOM 484 CA GLN A 33 2.211 -6.998 -8.124 1.00 1.00 C ATOM 485 C GLN A 33 3.231 -6.707 -7.001 1.00 1.00 C ATOM 486 O GLN A 33 3.594 -7.607 -6.240 1.00 1.00 O ATOM 487 CB GLN A 33 2.304 -8.403 -8.755 1.00 1.00 C ATOM 488 CG GLN A 33 1.700 -9.492 -7.855 1.00 1.00 C ATOM 489 CD GLN A 33 2.664 -10.631 -7.522 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.470 -11.767 -7.931 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.708 -10.366 -6.755 1.00 1.00 N ATOM 0 H GLN A 33 1.392 -5.628 -9.405 1.00 1.00 H new ATOM 0 HA GLN A 33 1.245 -6.949 -7.622 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.788 -8.402 -9.715 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.349 -8.640 -8.955 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.361 -9.034 -6.926 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.820 -9.907 -8.346 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.865 -9.416 -6.417 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.357 -11.111 -6.501 1.00 1.00 H new ATOM 500 N GLN A 34 3.674 -5.452 -6.852 1.00 1.00 N ATOM 501 CA GLN A 34 4.741 -5.061 -5.929 1.00 1.00 C ATOM 502 C GLN A 34 4.652 -3.559 -5.663 1.00 1.00 C ATOM 503 O GLN A 34 3.881 -2.830 -6.288 1.00 1.00 O ATOM 504 CB GLN A 34 6.082 -5.433 -6.603 1.00 1.00 C ATOM 505 CG GLN A 34 7.437 -5.201 -5.913 1.00 1.00 C ATOM 506 CD GLN A 34 7.521 -5.545 -4.432 1.00 1.00 C ATOM 507 OE1 GLN A 34 7.560 -4.630 -3.620 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.605 -6.808 -4.060 1.00 1.00 N ATOM 0 H GLN A 34 3.292 -4.667 -7.380 1.00 1.00 H new ATOM 0 HA GLN A 34 4.655 -5.572 -4.970 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.029 -6.495 -6.841 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.116 -4.895 -7.551 1.00 1.00 H new ATOM 0 HG2 GLN A 34 8.191 -5.785 -6.441 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.704 -4.151 -6.034 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.570 -7.549 -4.760 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.705 -7.043 -3.073 1.00 1.00 H new ATOM 517 N CYS A 35 5.481 -3.091 -4.744 1.00 1.00 N ATOM 518 CA CYS A 35 5.527 -1.729 -4.255 1.00 1.00 C ATOM 519 C CYS A 35 6.597 -0.913 -4.944 1.00 1.00 C ATOM 520 O CYS A 35 7.645 -1.415 -5.360 1.00 1.00 O ATOM 521 CB CYS A 35 5.821 -1.730 -2.760 1.00 1.00 C ATOM 522 SG CYS A 35 4.412 -2.215 -1.761 1.00 1.00 S ATOM 0 H CYS A 35 6.177 -3.687 -4.297 1.00 1.00 H new ATOM 0 HA CYS A 35 4.556 -1.280 -4.465 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.650 -2.409 -2.560 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.145 -0.734 -2.460 1.00 1.00 H new ATOM 527 N HIS A 36 6.352 0.394 -4.971 1.00 1.00 N ATOM 528 CA HIS A 36 7.305 1.381 -5.470 1.00 1.00 C ATOM 529 C HIS A 36 7.191 2.682 -4.662 1.00 1.00 C ATOM 530 O HIS A 36 6.124 2.938 -4.096 1.00 1.00 O ATOM 531 CB HIS A 36 7.072 1.592 -6.980 1.00 1.00 C ATOM 532 CG HIS A 36 5.739 2.209 -7.340 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.424 3.555 -7.232 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.636 1.553 -7.822 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.148 3.714 -7.623 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.662 2.514 -7.996 1.00 1.00 N ATOM 0 H HIS A 36 5.477 0.802 -4.643 1.00 1.00 H new ATOM 0 HA HIS A 36 8.326 1.023 -5.341 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.867 2.228 -7.370 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.158 0.629 -7.484 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.050 4.294 -6.912 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.547 0.496 -8.025 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.604 4.647 -7.636 1.00 1.00 H new ATOM 545 N PRO A 37 8.243 3.520 -4.610 1.00 1.00 N ATOM 546 CA PRO A 37 8.153 4.829 -3.978 1.00 1.00 C ATOM 547 C PRO A 37 7.271 5.746 -4.836 1.00 1.00 C ATOM 548 O PRO A 37 7.022 5.438 -6.008 1.00 1.00 O ATOM 549 CB PRO A 37 9.582 5.359 -3.857 1.00 1.00 C ATOM 550 CG PRO A 37 10.451 4.443 -4.725 1.00 1.00 C ATOM 551 CD PRO A 37 9.539 3.330 -5.237 1.00 1.00 C ATOM 0 HA PRO A 37 7.697 4.780 -2.989 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.644 6.393 -4.198 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.916 5.345 -2.820 1.00 1.00 H new ATOM 0 HG2 PRO A 37 10.889 4.997 -5.555 1.00 1.00 H new ATOM 0 HG3 PRO A 37 11.277 4.031 -4.146 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.452 3.372 -6.323 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.948 2.351 -4.988 1.00 1.00 H new ATOM 559 N PHE A 38 6.802 6.874 -4.299 1.00 1.00 N ATOM 560 CA PHE A 38 6.055 7.867 -5.055 1.00 1.00 C ATOM 561 C PHE A 38 6.122 9.196 -4.310 1.00 1.00 C ATOM 562 O PHE A 38 6.509 9.236 -3.141 1.00 1.00 O ATOM 563 CB PHE A 38 4.600 7.418 -5.302 1.00 1.00 C ATOM 564 CG PHE A 38 3.630 7.540 -4.138 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.645 6.609 -3.080 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.661 8.561 -4.145 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.685 6.697 -2.054 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.712 8.648 -3.115 1.00 1.00 C ATOM 569 CZ PHE A 38 1.714 7.710 -2.071 1.00 1.00 C ATOM 0 H PHE A 38 6.934 7.121 -3.318 1.00 1.00 H new ATOM 0 HA PHE A 38 6.504 7.986 -6.041 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.204 7.999 -6.135 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.617 6.376 -5.620 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.392 5.829 -3.056 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.648 9.282 -4.949 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.696 5.979 -1.247 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.977 9.440 -3.126 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.974 7.767 -1.287 1.00 1.00 H new ATOM 579 N VAL A 39 5.749 10.274 -4.994 1.00 1.00 N ATOM 580 CA VAL A 39 5.647 11.597 -4.410 1.00 1.00 C ATOM 581 C VAL A 39 4.225 11.745 -3.873 1.00 1.00 C ATOM 582 O VAL A 39 3.264 11.740 -4.642 1.00 1.00 O ATOM 583 CB VAL A 39 6.011 12.650 -5.479 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.601 14.060 -5.053 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.522 12.631 -5.756 1.00 1.00 C ATOM 0 H VAL A 39 5.507 10.247 -5.984 1.00 1.00 H new ATOM 0 HA VAL A 39 6.342 11.746 -3.583 1.00 1.00 H new ATOM 0 HB VAL A 39 5.462 12.389 -6.384 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.875 14.770 -5.833 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.523 14.093 -4.895 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.112 14.323 -4.127 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.763 13.379 -6.512 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.063 12.856 -4.837 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.814 11.644 -6.116 1.00 1.00 H new ATOM 595 N TYR A 40 4.105 11.848 -2.558 1.00 1.00 N ATOM 596 CA TYR A 40 2.894 12.128 -1.808 1.00 1.00 C ATOM 597 C TYR A 40 2.944 13.615 -1.430 1.00 1.00 C ATOM 598 O TYR A 40 3.996 14.245 -1.559 1.00 1.00 O ATOM 599 CB TYR A 40 2.855 11.145 -0.629 1.00 1.00 C ATOM 600 CG TYR A 40 2.002 11.519 0.558 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.600 11.568 0.466 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.638 11.798 1.780 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.161 11.914 1.596 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.882 12.075 2.925 1.00 1.00 C ATOM 605 CZ TYR A 40 0.477 12.151 2.835 1.00 1.00 C ATOM 606 OH TYR A 40 -0.239 12.493 3.932 1.00 1.00 O ATOM 0 H TYR A 40 4.911 11.729 -1.944 1.00 1.00 H new ATOM 0 HA TYR A 40 1.965 11.978 -2.357 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.507 10.183 -1.004 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.876 11.000 -0.277 1.00 1.00 H new ATOM 0 HD1 TYR A 40 0.110 11.341 -0.469 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.717 11.799 1.836 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.235 11.999 1.518 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.373 12.230 3.874 1.00 1.00 H new ATOM 0 HH TYR A 40 -0.870 13.206 3.701 1.00 1.00 H new ATOM 616 N GLY A 41 1.830 14.200 -0.985 1.00 1.00 N ATOM 617 CA GLY A 41 1.730 15.630 -0.729 1.00 1.00 C ATOM 618 C GLY A 41 1.698 16.049 0.737 1.00 1.00 C ATOM 619 O GLY A 41 1.538 17.236 1.015 1.00 1.00 O ATOM 0 H GLY A 41 0.969 13.688 -0.792 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.575 16.124 -1.209 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.827 16.003 -1.212 1.00 1.00 H new ATOM 623 N GLY A 42 1.817 15.109 1.677 1.00 1.00 N ATOM 624 CA GLY A 42 1.931 15.389 3.109 1.00 1.00 C ATOM 625 C GLY A 42 0.636 15.781 3.822 1.00 1.00 C ATOM 626 O GLY A 42 0.656 15.950 5.038 1.00 1.00 O ATOM 0 H GLY A 42 1.837 14.113 1.459 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.339 14.506 3.600 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.655 16.193 3.245 1.00 1.00 H new ATOM 630 N CYS A 43 -0.476 15.894 3.100 1.00 1.00 N ATOM 631 CA CYS A 43 -1.824 16.146 3.603 1.00 1.00 C ATOM 632 C CYS A 43 -2.735 14.974 3.220 1.00 1.00 C ATOM 633 O CYS A 43 -2.209 13.921 2.849 1.00 1.00 O ATOM 634 CB CYS A 43 -2.291 17.545 3.223 1.00 1.00 C ATOM 635 SG CYS A 43 -2.834 17.789 1.528 1.00 1.00 S ATOM 0 H CYS A 43 -0.459 15.806 2.084 1.00 1.00 H new ATOM 0 HA CYS A 43 -1.852 16.170 4.692 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.112 17.820 3.885 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.475 18.240 3.421 1.00 1.00 H new ATOM 640 N GLU A 44 -4.045 15.073 3.458 1.00 1.00 N ATOM 641 CA GLU A 44 -5.051 14.018 3.287 1.00 1.00 C ATOM 642 C GLU A 44 -4.737 13.076 2.117 1.00 1.00 C ATOM 643 O GLU A 44 -4.450 13.511 1.002 1.00 1.00 O ATOM 644 CB GLU A 44 -6.445 14.614 3.034 1.00 1.00 C ATOM 645 CG GLU A 44 -6.899 15.635 4.078 1.00 1.00 C ATOM 646 CD GLU A 44 -6.353 17.031 3.764 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.873 17.679 2.829 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.347 17.393 4.414 1.00 1.00 O ATOM 0 H GLU A 44 -4.458 15.943 3.795 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.032 13.452 4.218 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.450 15.090 2.053 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.172 13.803 2.998 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -7.988 15.667 4.110 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.560 15.323 5.066 1.00 1.00 H new ATOM 655 N GLY A 45 -4.848 11.770 2.352 1.00 1.00 N ATOM 656 CA GLY A 45 -4.525 10.722 1.399 1.00 1.00 C ATOM 657 C GLY A 45 -5.190 9.428 1.859 1.00 1.00 C ATOM 658 O GLY A 45 -5.718 9.364 2.972 1.00 1.00 O ATOM 0 H GLY A 45 -5.178 11.404 3.245 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.875 10.994 0.403 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.445 10.590 1.332 1.00 1.00 H new ATOM 662 N ASN A 46 -5.153 8.391 1.020 1.00 1.00 N ATOM 663 CA ASN A 46 -5.804 7.120 1.333 1.00 1.00 C ATOM 664 C ASN A 46 -4.789 6.178 1.986 1.00 1.00 C ATOM 665 O ASN A 46 -3.616 6.504 2.156 1.00 1.00 O ATOM 666 CB ASN A 46 -6.394 6.424 0.091 1.00 1.00 C ATOM 667 CG ASN A 46 -7.421 7.204 -0.726 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.427 8.424 -0.767 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.299 6.506 -1.433 1.00 1.00 N ATOM 0 H ASN A 46 -4.678 8.408 0.118 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.630 7.345 2.008 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.569 6.157 -0.570 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.858 5.492 0.415 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.984 6.988 -2.015 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.289 5.487 -1.395 1.00 1.00 H new ATOM 676 N GLY A 47 -5.242 4.958 2.276 1.00 1.00 N ATOM 677 CA GLY A 47 -4.493 3.948 3.011 1.00 1.00 C ATOM 678 C GLY A 47 -3.351 3.304 2.230 1.00 1.00 C ATOM 679 O GLY A 47 -2.516 2.651 2.850 1.00 1.00 O ATOM 0 H GLY A 47 -6.169 4.639 1.996 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.086 4.403 3.914 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.182 3.166 3.331 1.00 1.00 H new ATOM 683 N ASN A 48 -3.284 3.449 0.898 1.00 1.00 N ATOM 684 CA ASN A 48 -2.131 2.958 0.140 1.00 1.00 C ATOM 685 C ASN A 48 -1.046 4.028 0.205 1.00 1.00 C ATOM 686 O ASN A 48 -0.801 4.761 -0.757 1.00 1.00 O ATOM 687 CB ASN A 48 -2.487 2.542 -1.297 1.00 1.00 C ATOM 688 CG ASN A 48 -1.307 1.830 -1.962 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.256 1.611 -1.374 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.439 1.422 -3.203 1.00 1.00 N ATOM 0 H ASN A 48 -4.006 3.896 0.333 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.761 2.037 0.590 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.356 1.884 -1.286 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.762 3.422 -1.878 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.672 0.931 -3.663 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.308 1.596 -3.707 1.00 1.00 H new ATOM 697 N ASN A 49 -0.472 4.177 1.397 1.00 1.00 N ATOM 698 CA ASN A 49 0.549 5.150 1.723 1.00 1.00 C ATOM 699 C ASN A 49 1.394 4.505 2.814 1.00 1.00 C ATOM 700 O ASN A 49 0.930 4.301 3.937 1.00 1.00 O ATOM 701 CB ASN A 49 -0.144 6.432 2.212 1.00 1.00 C ATOM 702 CG ASN A 49 0.816 7.595 2.405 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.720 7.566 3.232 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.630 8.660 1.642 1.00 1.00 N ATOM 0 H ASN A 49 -0.723 3.592 2.194 1.00 1.00 H new ATOM 0 HA ASN A 49 1.178 5.424 0.876 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.912 6.719 1.494 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.650 6.227 3.155 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.243 9.470 1.738 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.126 8.671 0.958 1.00 1.00 H new ATOM 711 N PHE A 50 2.648 4.203 2.493 1.00 1.00 N ATOM 712 CA PHE A 50 3.572 3.471 3.343 1.00 1.00 C ATOM 713 C PHE A 50 4.783 4.334 3.600 1.00 1.00 C ATOM 714 O PHE A 50 5.105 5.253 2.841 1.00 1.00 O ATOM 715 CB PHE A 50 3.906 2.113 2.706 1.00 1.00 C ATOM 716 CG PHE A 50 2.657 1.251 2.655 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.116 0.746 3.853 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.953 1.070 1.451 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.885 0.074 3.850 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.731 0.375 1.446 1.00 1.00 C ATOM 721 CZ PHE A 50 0.184 -0.100 2.647 1.00 1.00 C ATOM 0 H PHE A 50 3.061 4.473 1.600 1.00 1.00 H new ATOM 0 HA PHE A 50 3.124 3.247 4.311 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.300 2.259 1.700 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.683 1.611 3.283 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.653 0.877 4.781 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.352 1.466 0.529 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.477 -0.309 4.773 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.212 0.206 0.514 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.774 -0.598 2.646 1.00 1.00 H new ATOM 731 N HIS A 51 5.517 3.974 4.646 1.00 1.00 N ATOM 732 CA HIS A 51 6.636 4.777 5.118 1.00 1.00 C ATOM 733 C HIS A 51 7.934 4.308 4.487 1.00 1.00 C ATOM 734 O HIS A 51 8.910 5.048 4.429 1.00 1.00 O ATOM 735 CB HIS A 51 6.772 4.611 6.635 1.00 1.00 C ATOM 736 CG HIS A 51 5.446 4.604 7.355 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.592 5.671 7.570 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.800 3.460 7.713 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.439 5.166 8.060 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.546 3.822 8.163 1.00 1.00 N ATOM 0 H HIS A 51 5.355 3.124 5.186 1.00 1.00 H new ATOM 0 HA HIS A 51 6.448 5.817 4.850 1.00 1.00 H new ATOM 0 HB2 HIS A 51 7.297 3.680 6.846 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.387 5.420 7.029 1.00 1.00 H new ATOM 0 HD2 HIS A 51 5.195 2.456 7.656 1.00 1.00 H new ATOM 0 HE1 HIS A 51 2.568 5.745 8.328 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.827 3.188 8.512 1.00 1.00 H new ATOM 749 N SER A 52 7.905 3.098 3.961 1.00 1.00 N ATOM 750 CA SER A 52 9.043 2.384 3.432 1.00 1.00 C ATOM 751 C SER A 52 8.520 1.231 2.609 1.00 1.00 C ATOM 752 O SER A 52 7.311 0.980 2.569 1.00 1.00 O ATOM 753 CB SER A 52 9.881 1.892 4.624 1.00 1.00 C ATOM 754 OG SER A 52 9.003 1.478 5.661 1.00 1.00 O ATOM 0 H SER A 52 7.040 2.562 3.889 1.00 1.00 H new ATOM 0 HA SER A 52 9.670 3.010 2.798 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.522 1.064 4.319 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.536 2.688 4.979 1.00 1.00 H new ATOM 0 HG SER A 52 9.265 1.908 6.502 1.00 1.00 H new ATOM 760 N ARG A 53 9.429 0.526 1.935 1.00 1.00 N ATOM 761 CA ARG A 53 8.994 -0.662 1.249 1.00 1.00 C ATOM 762 C ARG A 53 8.560 -1.723 2.249 1.00 1.00 C ATOM 763 O ARG A 53 7.616 -2.419 1.960 1.00 1.00 O ATOM 764 CB ARG A 53 10.020 -1.195 0.281 1.00 1.00 C ATOM 765 CG ARG A 53 9.190 -2.096 -0.647 1.00 1.00 C ATOM 766 CD ARG A 53 9.838 -2.188 -1.998 1.00 1.00 C ATOM 767 NE ARG A 53 10.459 -3.509 -2.142 1.00 1.00 N ATOM 768 CZ ARG A 53 10.607 -4.261 -3.231 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.556 -3.719 -4.449 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.806 -5.564 -3.075 1.00 1.00 N ATOM 0 H ARG A 53 10.421 0.751 1.857 1.00 1.00 H new ATOM 0 HA ARG A 53 8.133 -0.384 0.641 1.00 1.00 H new ATOM 0 HB2 ARG A 53 10.510 -0.392 -0.270 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.803 -1.755 0.792 1.00 1.00 H new ATOM 0 HG2 ARG A 53 9.097 -3.091 -0.212 1.00 1.00 H new ATOM 0 HG3 ARG A 53 8.181 -1.696 -0.746 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.097 -2.033 -2.782 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.588 -1.405 -2.110 1.00 1.00 H new ATOM 0 HE ARG A 53 10.832 -3.911 -1.282 1.00 1.00 H new ATOM 0 HH11 ARG A 53 10.402 -2.716 -4.555 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.671 -4.307 -5.274 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.842 -5.966 -2.138 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.923 -6.164 -3.892 1.00 1.00 H new ATOM 784 N GLU A 54 9.218 -1.812 3.397 1.00 1.00 N ATOM 785 CA GLU A 54 8.892 -2.657 4.543 1.00 1.00 C ATOM 786 C GLU A 54 7.396 -2.759 4.830 1.00 1.00 C ATOM 787 O GLU A 54 6.786 -3.788 4.557 1.00 1.00 O ATOM 788 CB GLU A 54 9.709 -1.973 5.660 1.00 1.00 C ATOM 789 CG GLU A 54 9.361 -2.134 7.148 1.00 1.00 C ATOM 790 CD GLU A 54 8.966 -0.722 7.628 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.883 0.126 7.741 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.768 -0.367 7.565 1.00 1.00 O ATOM 0 H GLU A 54 10.056 -1.255 3.566 1.00 1.00 H new ATOM 0 HA GLU A 54 9.143 -3.709 4.403 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.740 -2.306 5.542 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.693 -0.904 5.449 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.542 -2.840 7.286 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.211 -2.518 7.712 1.00 1.00 H new ATOM 799 N SER A 55 6.790 -1.655 5.238 1.00 1.00 N ATOM 800 CA SER A 55 5.360 -1.560 5.516 1.00 1.00 C ATOM 801 C SER A 55 4.491 -1.880 4.291 1.00 1.00 C ATOM 802 O SER A 55 3.392 -2.426 4.393 1.00 1.00 O ATOM 803 CB SER A 55 5.075 -0.217 6.216 1.00 1.00 C ATOM 804 OG SER A 55 5.837 0.887 5.728 1.00 1.00 O ATOM 0 H SER A 55 7.288 -0.778 5.389 1.00 1.00 H new ATOM 0 HA SER A 55 5.061 -2.342 6.214 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.015 0.015 6.108 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.269 -0.331 7.282 1.00 1.00 H new ATOM 0 HG SER A 55 6.695 0.927 6.200 1.00 1.00 H new ATOM 810 N CYS A 56 4.986 -1.525 3.113 1.00 1.00 N ATOM 811 CA CYS A 56 4.295 -1.753 1.865 1.00 1.00 C ATOM 812 C CYS A 56 4.272 -3.227 1.485 1.00 1.00 C ATOM 813 O CYS A 56 3.233 -3.724 1.067 1.00 1.00 O ATOM 814 CB CYS A 56 5.026 -0.928 0.809 1.00 1.00 C ATOM 815 SG CYS A 56 4.075 -0.554 -0.665 1.00 1.00 S ATOM 0 H CYS A 56 5.890 -1.066 3.003 1.00 1.00 H new ATOM 0 HA CYS A 56 3.250 -1.454 1.951 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.347 0.010 1.262 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.928 -1.464 0.513 1.00 1.00 H new ATOM 820 N GLU A 57 5.412 -3.905 1.602 1.00 1.00 N ATOM 821 CA GLU A 57 5.524 -5.334 1.350 1.00 1.00 C ATOM 822 C GLU A 57 4.697 -6.103 2.375 1.00 1.00 C ATOM 823 O GLU A 57 4.100 -7.108 1.999 1.00 1.00 O ATOM 824 CB GLU A 57 6.976 -5.814 1.161 1.00 1.00 C ATOM 825 CG GLU A 57 7.395 -5.505 -0.291 1.00 1.00 C ATOM 826 CD GLU A 57 8.769 -6.046 -0.708 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.812 -5.450 -0.352 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.828 -6.943 -1.580 1.00 1.00 O ATOM 0 H GLU A 57 6.292 -3.469 1.878 1.00 1.00 H new ATOM 0 HA GLU A 57 5.089 -5.558 0.376 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.639 -5.310 1.864 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.053 -6.883 1.361 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.642 -5.916 -0.964 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.391 -4.424 -0.430 1.00 1.00 H new ATOM 835 N ASP A 58 4.613 -5.610 3.618 1.00 1.00 N ATOM 836 CA ASP A 58 3.738 -6.177 4.647 1.00 1.00 C ATOM 837 C ASP A 58 2.280 -6.031 4.191 1.00 1.00 C ATOM 838 O ASP A 58 1.492 -6.967 4.348 1.00 1.00 O ATOM 839 CB ASP A 58 3.969 -5.510 6.007 1.00 1.00 C ATOM 840 CG ASP A 58 3.044 -6.091 7.081 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.238 -7.279 7.426 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.191 -5.325 7.585 1.00 1.00 O ATOM 0 H ASP A 58 5.152 -4.805 3.937 1.00 1.00 H new ATOM 0 HA ASP A 58 3.971 -7.234 4.776 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.008 -5.645 6.308 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.799 -4.437 5.921 1.00 1.00 H new ATOM 847 N ALA A 59 1.910 -4.903 3.551 1.00 1.00 N ATOM 848 CA ALA A 59 0.569 -4.807 2.983 1.00 1.00 C ATOM 849 C ALA A 59 0.409 -5.882 1.895 1.00 1.00 C ATOM 850 O ALA A 59 -0.538 -6.669 1.954 1.00 1.00 O ATOM 851 CB ALA A 59 0.268 -3.396 2.475 1.00 1.00 C ATOM 0 H ALA A 59 2.501 -4.081 3.422 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.170 -4.996 3.761 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.739 -3.366 2.060 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.341 -2.689 3.301 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.987 -3.127 1.702 1.00 1.00 H new ATOM 857 N CYS A 60 1.290 -5.915 0.889 1.00 1.00 N ATOM 858 CA CYS A 60 1.390 -6.925 -0.155 1.00 1.00 C ATOM 859 C CYS A 60 2.772 -6.845 -0.824 1.00 1.00 C ATOM 860 O CYS A 60 3.289 -5.745 -0.988 1.00 1.00 O ATOM 861 CB CYS A 60 0.339 -6.721 -1.249 1.00 1.00 C ATOM 862 SG CYS A 60 -1.351 -7.319 -0.997 1.00 1.00 S ATOM 0 H CYS A 60 1.996 -5.186 0.781 1.00 1.00 H new ATOM 0 HA CYS A 60 1.232 -7.893 0.321 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.279 -5.651 -1.446 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.718 -7.192 -2.156 1.00 1.00 H new ATOM 867 N PRO A 61 3.277 -7.923 -1.454 1.00 1.00 N ATOM 868 CA PRO A 61 2.570 -9.169 -1.684 1.00 1.00 C ATOM 869 C PRO A 61 2.885 -10.257 -0.639 1.00 1.00 C ATOM 870 O PRO A 61 3.832 -11.027 -0.796 1.00 1.00 O ATOM 871 CB PRO A 61 3.029 -9.579 -3.090 1.00 1.00 C ATOM 872 CG PRO A 61 4.493 -9.125 -3.130 1.00 1.00 C ATOM 873 CD PRO A 61 4.512 -7.889 -2.228 1.00 1.00 C ATOM 0 HA PRO A 61 1.491 -9.044 -1.597 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.937 -10.654 -3.246 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.436 -9.093 -3.864 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.163 -9.901 -2.761 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.811 -8.886 -4.145 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.382 -7.901 -1.571 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.573 -6.977 -2.821 1.00 1.00 H new