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 169:sc= 2.27 USER MOD Set 1.2: A 55 SER OG : rot -72:sc= 1.33 USER MOD Set 2.1: A 29 SER OG : rot 171:sc= 0.777 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 2.05 K(o=2.8,f=-8.9!) USER MOD Single : A 16 GLN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD Single : A 28 TYR OH : rot -15:sc= 0.075 USER MOD Single : A 33 GLN : amide:sc= 0.948 K(o=0.95,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.9 K(o=0.9,f=0) USER MOD Single : A 40 TYR OH : rot -41:sc= 1.03 USER MOD Single : A 46 ASN : amide:sc= 0.372 K(o=0.37,f=-1.1) USER MOD Single : A 48 ASN : amide:sc= 2.35 K(o=2.4,f=-7.7!) USER MOD Single : A 49 ASN : amide:sc= 1.48 K(o=1.5,f=-8.6!) USER MOD Single : A 51 HIS : no HD1:sc=-0.00348 X(o=-0.0035,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.822 -1.627 0.737 1.00 1.00 N ATOM 115 CA ALA A 9 -4.709 -0.817 0.271 1.00 1.00 C ATOM 116 C ALA A 9 -4.015 -1.460 -0.934 1.00 1.00 C ATOM 117 O ALA A 9 -3.725 -0.768 -1.902 1.00 1.00 O ATOM 118 CB ALA A 9 -3.726 -0.597 1.426 1.00 1.00 C ATOM 0 HA ALA A 9 -5.090 0.148 -0.062 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.889 0.010 1.081 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.234 -0.085 2.243 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.355 -1.560 1.777 1.00 1.00 H new ATOM 124 N CYS A 10 -3.791 -2.774 -0.904 1.00 1.00 N ATOM 125 CA CYS A 10 -3.112 -3.521 -1.953 1.00 1.00 C ATOM 126 C CYS A 10 -3.822 -3.382 -3.311 1.00 1.00 C ATOM 127 O CYS A 10 -3.168 -3.391 -4.354 1.00 1.00 O ATOM 128 CB CYS A 10 -3.046 -4.976 -1.473 1.00 1.00 C ATOM 129 SG CYS A 10 -2.100 -6.177 -2.433 1.00 1.00 S ATOM 0 H CYS A 10 -4.087 -3.361 -0.125 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.109 -3.130 -2.124 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.639 -4.970 -0.462 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.069 -5.345 -1.402 1.00 1.00 H new ATOM 134 N VAL A 11 -5.151 -3.258 -3.319 1.00 1.00 N ATOM 135 CA VAL A 11 -5.963 -3.106 -4.527 1.00 1.00 C ATOM 136 C VAL A 11 -6.282 -1.623 -4.813 1.00 1.00 C ATOM 137 O VAL A 11 -6.766 -1.287 -5.895 1.00 1.00 O ATOM 138 CB VAL A 11 -7.231 -3.988 -4.365 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.074 -4.087 -5.648 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.879 -5.436 -3.966 1.00 1.00 C ATOM 0 H VAL A 11 -5.706 -3.261 -2.463 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.412 -3.446 -5.404 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.802 -3.488 -3.583 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.944 -4.718 -5.464 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.404 -3.091 -5.944 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.472 -4.522 -6.446 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.795 -6.018 -3.863 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.250 -5.883 -4.736 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.344 -5.432 -3.017 1.00 1.00 H new ATOM 150 N LEU A 12 -5.993 -0.711 -3.883 1.00 1.00 N ATOM 151 CA LEU A 12 -6.364 0.699 -3.953 1.00 1.00 C ATOM 152 C LEU A 12 -5.206 1.534 -4.496 1.00 1.00 C ATOM 153 O LEU A 12 -4.056 1.297 -4.137 1.00 1.00 O ATOM 154 CB LEU A 12 -6.846 1.078 -2.546 1.00 1.00 C ATOM 155 CG LEU A 12 -6.898 2.531 -2.057 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.266 3.170 -2.350 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.734 2.526 -0.526 1.00 1.00 C ATOM 0 H LEU A 12 -5.478 -0.943 -3.034 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.171 0.898 -4.657 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.855 0.678 -2.443 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.215 0.535 -1.843 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.113 3.091 -2.565 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.271 4.199 -1.992 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.450 3.159 -3.424 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.048 2.605 -1.842 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.768 3.550 -0.153 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.542 1.949 -0.075 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.777 2.076 -0.264 1.00 1.00 H new ATOM 169 N PRO A 13 -5.470 2.516 -5.372 1.00 1.00 N ATOM 170 CA PRO A 13 -4.415 3.316 -5.963 1.00 1.00 C ATOM 171 C PRO A 13 -3.807 4.274 -4.941 1.00 1.00 C ATOM 172 O PRO A 13 -4.336 4.485 -3.846 1.00 1.00 O ATOM 173 CB PRO A 13 -5.056 4.056 -7.139 1.00 1.00 C ATOM 174 CG PRO A 13 -6.554 4.082 -6.821 1.00 1.00 C ATOM 175 CD PRO A 13 -6.779 2.947 -5.820 1.00 1.00 C ATOM 0 HA PRO A 13 -3.586 2.696 -6.305 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.655 5.065 -7.236 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.861 3.544 -8.081 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.849 5.042 -6.398 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.149 3.934 -7.722 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.382 3.288 -4.979 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.319 2.122 -6.286 1.00 1.00 H new ATOM 183 N ALA A 14 -2.693 4.874 -5.342 1.00 1.00 N ATOM 184 CA ALA A 14 -2.010 5.917 -4.597 1.00 1.00 C ATOM 185 C ALA A 14 -2.564 7.271 -5.053 1.00 1.00 C ATOM 186 O ALA A 14 -2.998 7.394 -6.199 1.00 1.00 O ATOM 187 CB ALA A 14 -0.514 5.814 -4.892 1.00 1.00 C ATOM 0 H ALA A 14 -2.229 4.640 -6.220 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.167 5.812 -3.524 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.020 6.589 -4.342 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.149 4.834 -4.584 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.344 5.945 -5.961 1.00 1.00 H new ATOM 193 N VAL A 15 -2.508 8.291 -4.195 1.00 1.00 N ATOM 194 CA VAL A 15 -2.944 9.654 -4.494 1.00 1.00 C ATOM 195 C VAL A 15 -1.960 10.603 -3.813 1.00 1.00 C ATOM 196 O VAL A 15 -1.465 10.308 -2.726 1.00 1.00 O ATOM 197 CB VAL A 15 -4.395 9.869 -4.003 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.858 11.335 -4.016 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.395 9.055 -4.839 1.00 1.00 C ATOM 0 H VAL A 15 -2.148 8.188 -3.246 1.00 1.00 H new ATOM 0 HA VAL A 15 -2.949 9.845 -5.567 1.00 1.00 H new ATOM 0 HB VAL A 15 -4.379 9.530 -2.967 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.885 11.395 -3.657 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.212 11.926 -3.367 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -4.805 11.724 -5.033 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.405 9.228 -4.468 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.333 9.364 -5.882 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.157 7.994 -4.760 1.00 1.00 H new ATOM 209 N GLN A 16 -1.703 11.737 -4.464 1.00 1.00 N ATOM 210 CA GLN A 16 -0.836 12.798 -3.961 1.00 1.00 C ATOM 211 C GLN A 16 -1.500 13.529 -2.798 1.00 1.00 C ATOM 212 O GLN A 16 -0.945 13.561 -1.702 1.00 1.00 O ATOM 213 CB GLN A 16 -0.439 13.771 -5.090 1.00 1.00 C ATOM 214 CG GLN A 16 0.718 13.184 -5.904 1.00 1.00 C ATOM 215 CD GLN A 16 1.161 14.045 -7.078 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.804 13.784 -8.218 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.993 15.047 -6.846 1.00 1.00 N ATOM 0 H GLN A 16 -2.103 11.947 -5.379 1.00 1.00 H new ATOM 0 HA GLN A 16 0.081 12.343 -3.587 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.295 13.956 -5.740 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.146 14.732 -4.667 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.570 13.028 -5.242 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.422 12.204 -6.279 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.285 15.257 -5.891 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.342 15.610 -7.622 1.00 1.00 H new ATOM 226 N GLY A 17 -2.671 14.111 -3.051 1.00 1.00 N ATOM 227 CA GLY A 17 -3.412 14.953 -2.134 1.00 1.00 C ATOM 228 C GLY A 17 -3.404 16.399 -2.631 1.00 1.00 C ATOM 229 O GLY A 17 -2.686 16.711 -3.584 1.00 1.00 O ATOM 0 H GLY A 17 -3.146 13.998 -3.947 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.438 14.595 -2.047 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.970 14.899 -1.139 1.00 1.00 H new ATOM 233 N PRO A 18 -4.189 17.296 -2.017 1.00 1.00 N ATOM 234 CA PRO A 18 -4.353 18.672 -2.485 1.00 1.00 C ATOM 235 C PRO A 18 -3.151 19.591 -2.210 1.00 1.00 C ATOM 236 O PRO A 18 -3.168 20.757 -2.619 1.00 1.00 O ATOM 237 CB PRO A 18 -5.624 19.171 -1.784 1.00 1.00 C ATOM 238 CG PRO A 18 -5.690 18.345 -0.500 1.00 1.00 C ATOM 239 CD PRO A 18 -5.107 17.000 -0.923 1.00 1.00 C ATOM 0 HA PRO A 18 -4.428 18.693 -3.572 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.568 20.238 -1.569 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.508 19.017 -2.403 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.110 18.801 0.303 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.713 18.245 -0.137 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.587 16.520 -0.094 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.893 16.316 -1.245 1.00 1.00 H new ATOM 247 N CYS A 19 -2.128 19.134 -1.486 1.00 1.00 N ATOM 248 CA CYS A 19 -0.962 19.929 -1.110 1.00 1.00 C ATOM 249 C CYS A 19 -0.057 20.221 -2.311 1.00 1.00 C ATOM 250 O CYS A 19 -0.354 19.868 -3.448 1.00 1.00 O ATOM 251 CB CYS A 19 -0.180 19.212 -0.001 1.00 1.00 C ATOM 252 SG CYS A 19 -1.098 19.059 1.540 1.00 1.00 S ATOM 0 H CYS A 19 -2.088 18.176 -1.137 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.315 20.890 -0.737 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.099 18.217 -0.349 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.746 19.755 0.189 1.00 1.00 H new ATOM 257 N ARG A 20 1.040 20.937 -2.053 1.00 1.00 N ATOM 258 CA ARG A 20 2.104 21.215 -3.021 1.00 1.00 C ATOM 259 C ARG A 20 3.500 20.931 -2.460 1.00 1.00 C ATOM 260 O ARG A 20 4.503 21.227 -3.102 1.00 1.00 O ATOM 261 CB ARG A 20 1.957 22.621 -3.606 1.00 1.00 C ATOM 262 CG ARG A 20 0.922 22.687 -4.750 1.00 1.00 C ATOM 263 CD ARG A 20 -0.252 23.640 -4.506 1.00 1.00 C ATOM 264 NE ARG A 20 -1.209 23.150 -3.491 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.831 23.887 -2.558 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.518 25.170 -2.371 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.773 23.339 -1.802 1.00 1.00 N ATOM 0 H ARG A 20 1.218 21.351 -1.138 1.00 1.00 H new ATOM 0 HA ARG A 20 1.989 20.516 -3.850 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.662 23.310 -2.815 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.925 22.958 -3.978 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.432 22.990 -5.664 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.528 21.685 -4.922 1.00 1.00 H new ATOM 0 HD2 ARG A 20 0.136 24.608 -4.190 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.781 23.800 -5.445 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.417 22.152 -3.501 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -0.795 25.607 -2.942 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.002 25.714 -1.657 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.024 22.359 -1.930 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.247 23.898 -1.092 1.00 1.00 H new ATOM 281 N GLY A 21 3.553 20.412 -1.240 1.00 1.00 N ATOM 282 CA GLY A 21 4.771 19.936 -0.600 1.00 1.00 C ATOM 283 C GLY A 21 4.786 18.460 -0.997 1.00 1.00 C ATOM 284 O GLY A 21 3.705 17.886 -1.158 1.00 1.00 O ATOM 0 H GLY A 21 2.726 20.308 -0.652 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.654 20.464 -0.960 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.741 20.067 0.482 1.00 1.00 H new ATOM 288 N TRP A 22 5.949 17.814 -1.066 1.00 1.00 N ATOM 289 CA TRP A 22 6.049 16.456 -1.577 1.00 1.00 C ATOM 290 C TRP A 22 6.830 15.567 -0.619 1.00 1.00 C ATOM 291 O TRP A 22 8.044 15.686 -0.481 1.00 1.00 O ATOM 292 CB TRP A 22 6.637 16.511 -2.994 1.00 1.00 C ATOM 293 CG TRP A 22 5.863 17.358 -3.978 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.406 18.343 -4.728 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.425 17.390 -4.276 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.421 18.982 -5.451 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.176 18.451 -5.198 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.290 16.674 -3.829 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.884 18.790 -5.636 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.989 17.011 -4.248 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.783 18.063 -5.155 1.00 1.00 C ATOM 0 H TRP A 22 6.839 18.216 -0.771 1.00 1.00 H new ATOM 0 HA TRP A 22 5.063 15.996 -1.646 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.656 16.893 -2.933 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.700 15.495 -3.384 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.456 18.593 -4.757 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.594 19.754 -6.095 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.425 15.847 -3.148 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.740 19.601 -6.335 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.143 16.456 -3.869 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.784 18.312 -5.481 1.00 1.00 H new ATOM 312 N GLU A 23 6.083 14.697 0.047 1.00 1.00 N ATOM 313 CA GLU A 23 6.507 13.637 0.945 1.00 1.00 C ATOM 314 C GLU A 23 6.612 12.347 0.099 1.00 1.00 C ATOM 315 O GLU A 23 5.599 11.915 -0.456 1.00 1.00 O ATOM 316 CB GLU A 23 5.438 13.544 2.059 1.00 1.00 C ATOM 317 CG GLU A 23 5.489 12.300 2.950 1.00 1.00 C ATOM 318 CD GLU A 23 6.648 12.192 3.936 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.702 12.811 3.707 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.434 11.431 4.914 1.00 1.00 O ATOM 0 H GLU A 23 5.067 14.720 -0.038 1.00 1.00 H new ATOM 0 HA GLU A 23 7.475 13.811 1.416 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.531 14.424 2.695 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.454 13.590 1.593 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.559 12.253 3.516 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.514 11.423 2.303 1.00 1.00 H new ATOM 327 N PRO A 24 7.794 11.734 -0.085 1.00 1.00 N ATOM 328 CA PRO A 24 7.929 10.446 -0.768 1.00 1.00 C ATOM 329 C PRO A 24 7.338 9.348 0.119 1.00 1.00 C ATOM 330 O PRO A 24 7.702 9.196 1.285 1.00 1.00 O ATOM 331 CB PRO A 24 9.433 10.269 -0.987 1.00 1.00 C ATOM 332 CG PRO A 24 10.066 11.043 0.171 1.00 1.00 C ATOM 333 CD PRO A 24 9.081 12.184 0.426 1.00 1.00 C ATOM 0 HA PRO A 24 7.398 10.397 -1.719 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.719 9.217 -0.968 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.746 10.667 -1.952 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.188 10.415 1.053 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.055 11.419 -0.092 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.018 12.413 1.490 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.403 13.095 -0.078 1.00 1.00 H new ATOM 341 N ARG A 25 6.438 8.545 -0.441 1.00 1.00 N ATOM 342 CA ARG A 25 5.862 7.382 0.229 1.00 1.00 C ATOM 343 C ARG A 25 5.998 6.176 -0.677 1.00 1.00 C ATOM 344 O ARG A 25 6.541 6.279 -1.774 1.00 1.00 O ATOM 345 CB ARG A 25 4.409 7.680 0.638 1.00 1.00 C ATOM 346 CG ARG A 25 4.312 8.724 1.755 1.00 1.00 C ATOM 347 CD ARG A 25 4.869 8.220 3.094 1.00 1.00 C ATOM 348 NE ARG A 25 4.834 9.255 4.142 1.00 1.00 N ATOM 349 CZ ARG A 25 3.807 9.637 4.906 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.622 9.033 4.830 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.992 10.636 5.759 1.00 1.00 N ATOM 0 H ARG A 25 6.083 8.685 -1.387 1.00 1.00 H new ATOM 0 HA ARG A 25 6.398 7.156 1.151 1.00 1.00 H new ATOM 0 HB2 ARG A 25 3.856 8.033 -0.232 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.932 6.757 0.967 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.855 9.620 1.456 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.269 9.012 1.886 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.292 7.355 3.422 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.896 7.884 2.954 1.00 1.00 H new ATOM 0 HE ARG A 25 5.713 9.746 4.306 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.484 8.261 4.178 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.853 9.343 5.424 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.902 11.093 5.820 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.224 10.947 6.354 1.00 1.00 H new ATOM 365 N TRP A 26 5.538 5.023 -0.215 1.00 1.00 N ATOM 366 CA TRP A 26 5.596 3.751 -0.915 1.00 1.00 C ATOM 367 C TRP A 26 4.162 3.272 -1.114 1.00 1.00 C ATOM 368 O TRP A 26 3.361 3.413 -0.195 1.00 1.00 O ATOM 369 CB TRP A 26 6.428 2.787 -0.059 1.00 1.00 C ATOM 370 CG TRP A 26 7.902 3.030 -0.106 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.593 3.978 0.567 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.870 2.353 -0.944 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.922 3.935 0.187 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.137 2.980 -0.787 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.777 1.277 -1.843 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.255 2.578 -1.533 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.849 0.961 -2.694 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.098 1.579 -2.512 1.00 1.00 C ATOM 0 H TRP A 26 5.094 4.947 0.700 1.00 1.00 H new ATOM 0 HA TRP A 26 6.068 3.823 -1.895 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.094 2.859 0.976 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.230 1.767 -0.387 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.172 4.662 1.289 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.651 4.533 0.577 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.873 0.687 -1.880 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.221 3.028 -1.359 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.713 0.243 -3.489 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.938 1.287 -3.124 1.00 1.00 H new ATOM 389 N ALA A 27 3.815 2.736 -2.286 1.00 1.00 N ATOM 390 CA ALA A 27 2.501 2.145 -2.531 1.00 1.00 C ATOM 391 C ALA A 27 2.665 0.841 -3.296 1.00 1.00 C ATOM 392 O ALA A 27 3.556 0.730 -4.150 1.00 1.00 O ATOM 393 CB ALA A 27 1.596 3.098 -3.318 1.00 1.00 C ATOM 0 H ALA A 27 4.439 2.700 -3.092 1.00 1.00 H new ATOM 0 HA ALA A 27 2.029 1.953 -1.567 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.627 2.627 -3.483 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.460 4.020 -2.753 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.056 3.326 -4.279 1.00 1.00 H new ATOM 399 N TYR A 28 1.799 -0.128 -3.007 1.00 1.00 N ATOM 400 CA TYR A 28 1.773 -1.402 -3.701 1.00 1.00 C ATOM 401 C TYR A 28 1.057 -1.249 -5.031 1.00 1.00 C ATOM 402 O TYR A 28 0.060 -0.538 -5.135 1.00 1.00 O ATOM 403 CB TYR A 28 1.073 -2.483 -2.869 1.00 1.00 C ATOM 404 CG TYR A 28 1.190 -3.855 -3.515 1.00 1.00 C ATOM 405 CD1 TYR A 28 2.360 -4.624 -3.366 1.00 1.00 C ATOM 406 CD2 TYR A 28 0.144 -4.350 -4.314 1.00 1.00 C ATOM 407 CE1 TYR A 28 2.499 -5.859 -4.023 1.00 1.00 C ATOM 408 CE2 TYR A 28 0.263 -5.595 -4.955 1.00 1.00 C ATOM 409 CZ TYR A 28 1.448 -6.350 -4.827 1.00 1.00 C ATOM 410 OH TYR A 28 1.567 -7.538 -5.476 1.00 1.00 O ATOM 0 H TYR A 28 1.092 -0.045 -2.277 1.00 1.00 H new ATOM 0 HA TYR A 28 2.805 -1.712 -3.865 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.509 -2.513 -1.870 1.00 1.00 H new ATOM 0 HB3 TYR A 28 0.021 -2.226 -2.750 1.00 1.00 H new ATOM 0 HD1 TYR A 28 3.161 -4.260 -2.739 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -0.758 -3.769 -4.436 1.00 1.00 H new ATOM 0 HE1 TYR A 28 3.408 -6.431 -3.913 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.556 -5.975 -5.548 1.00 1.00 H new ATOM 0 HH TYR A 28 2.507 -7.813 -5.484 1.00 1.00 H new ATOM 420 N SER A 29 1.620 -1.807 -6.092 1.00 1.00 N ATOM 421 CA SER A 29 0.995 -1.868 -7.395 1.00 1.00 C ATOM 422 C SER A 29 0.774 -3.331 -7.764 1.00 1.00 C ATOM 423 O SER A 29 1.768 -4.003 -8.047 1.00 1.00 O ATOM 424 CB SER A 29 1.900 -1.087 -8.336 1.00 1.00 C ATOM 425 OG SER A 29 1.644 0.272 -8.033 1.00 1.00 O ATOM 0 H SER A 29 2.544 -2.238 -6.066 1.00 1.00 H new ATOM 0 HA SER A 29 0.005 -1.415 -7.440 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.949 -1.338 -8.176 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.674 -1.310 -9.379 1.00 1.00 H new ATOM 0 HG SER A 29 2.296 0.839 -8.496 1.00 1.00 H new ATOM 431 N PRO A 30 -0.480 -3.813 -7.867 1.00 1.00 N ATOM 432 CA PRO A 30 -0.747 -5.164 -8.345 1.00 1.00 C ATOM 433 C PRO A 30 -0.423 -5.270 -9.836 1.00 1.00 C ATOM 434 O PRO A 30 0.052 -6.303 -10.287 1.00 1.00 O ATOM 435 CB PRO A 30 -2.223 -5.440 -8.047 1.00 1.00 C ATOM 436 CG PRO A 30 -2.862 -4.059 -7.907 1.00 1.00 C ATOM 437 CD PRO A 30 -1.714 -3.150 -7.466 1.00 1.00 C ATOM 0 HA PRO A 30 -0.123 -5.907 -7.849 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.688 -6.011 -8.851 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.339 -6.023 -7.134 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.294 -3.724 -8.850 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.667 -4.067 -7.172 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.796 -2.168 -7.933 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.737 -2.993 -6.388 1.00 1.00 H new ATOM 445 N LEU A 31 -0.587 -4.174 -10.587 1.00 1.00 N ATOM 446 CA LEU A 31 -0.211 -4.063 -11.993 1.00 1.00 C ATOM 447 C LEU A 31 1.304 -4.189 -12.204 1.00 1.00 C ATOM 448 O LEU A 31 1.745 -4.372 -13.332 1.00 1.00 O ATOM 449 CB LEU A 31 -0.699 -2.722 -12.563 1.00 1.00 C ATOM 450 CG LEU A 31 -2.234 -2.611 -12.657 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.809 -1.797 -11.490 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.648 -1.953 -13.976 1.00 1.00 C ATOM 0 H LEU A 31 -0.998 -3.317 -10.217 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.688 -4.890 -12.519 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.323 -1.913 -11.937 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.272 -2.582 -13.556 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.634 -3.624 -12.611 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.893 -1.738 -11.587 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.555 -2.282 -10.548 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.388 -0.792 -11.505 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.735 -1.884 -14.023 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.218 -0.953 -14.034 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.286 -2.553 -14.811 1.00 1.00 H new ATOM 464 N LEU A 32 2.101 -4.062 -11.139 1.00 1.00 N ATOM 465 CA LEU A 32 3.548 -4.273 -11.125 1.00 1.00 C ATOM 466 C LEU A 32 3.914 -5.471 -10.242 1.00 1.00 C ATOM 467 O LEU A 32 5.086 -5.810 -10.120 1.00 1.00 O ATOM 468 CB LEU A 32 4.204 -2.996 -10.590 1.00 1.00 C ATOM 469 CG LEU A 32 4.288 -1.874 -11.642 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.603 -0.537 -10.962 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.364 -2.157 -12.698 1.00 1.00 C ATOM 0 H LEU A 32 1.737 -3.798 -10.224 1.00 1.00 H new ATOM 0 HA LEU A 32 3.903 -4.489 -12.133 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.639 -2.638 -9.729 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.208 -3.231 -10.237 1.00 1.00 H new ATOM 0 HG LEU A 32 3.319 -1.828 -12.140 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.660 0.249 -11.715 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.816 -0.298 -10.247 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.557 -0.610 -10.440 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.389 -1.341 -13.420 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.336 -2.242 -12.213 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.132 -3.089 -13.213 1.00 1.00 H new ATOM 483 N GLN A 33 2.912 -6.061 -9.588 1.00 1.00 N ATOM 484 CA GLN A 33 2.954 -7.121 -8.600 1.00 1.00 C ATOM 485 C GLN A 33 3.913 -6.781 -7.441 1.00 1.00 C ATOM 486 O GLN A 33 4.349 -7.677 -6.714 1.00 1.00 O ATOM 487 CB GLN A 33 3.232 -8.453 -9.323 1.00 1.00 C ATOM 488 CG GLN A 33 2.786 -9.664 -8.492 1.00 1.00 C ATOM 489 CD GLN A 33 3.902 -10.683 -8.262 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.874 -11.782 -8.799 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.899 -10.348 -7.462 1.00 1.00 N ATOM 0 H GLN A 33 1.950 -5.770 -9.763 1.00 1.00 H new ATOM 0 HA GLN A 33 1.990 -7.230 -8.102 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.713 -8.460 -10.281 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.298 -8.533 -9.537 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.415 -9.317 -7.527 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.953 -10.155 -8.996 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.911 -9.429 -7.020 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.656 -11.009 -7.287 1.00 1.00 H new ATOM 500 N GLN A 34 4.227 -5.498 -7.219 1.00 1.00 N ATOM 501 CA GLN A 34 5.227 -5.092 -6.238 1.00 1.00 C ATOM 502 C GLN A 34 4.968 -3.643 -5.823 1.00 1.00 C ATOM 503 O GLN A 34 4.233 -2.902 -6.483 1.00 1.00 O ATOM 504 CB GLN A 34 6.629 -5.201 -6.884 1.00 1.00 C ATOM 505 CG GLN A 34 7.798 -5.316 -5.888 1.00 1.00 C ATOM 506 CD GLN A 34 9.121 -4.835 -6.483 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.978 -5.615 -6.865 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.341 -3.529 -6.556 1.00 1.00 N ATOM 0 H GLN A 34 3.794 -4.719 -7.715 1.00 1.00 H new ATOM 0 HA GLN A 34 5.172 -5.735 -5.359 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.643 -6.071 -7.540 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.792 -4.325 -7.513 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.570 -4.732 -4.996 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.901 -6.354 -5.572 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.628 -2.873 -6.238 1.00 1.00 H new ATOM 0 HE22 GLN A 34 10.224 -3.181 -6.930 1.00 1.00 H new ATOM 517 N CYS A 35 5.621 -3.207 -4.747 1.00 1.00 N ATOM 518 CA CYS A 35 5.587 -1.828 -4.299 1.00 1.00 C ATOM 519 C CYS A 35 6.607 -0.976 -5.025 1.00 1.00 C ATOM 520 O CYS A 35 7.645 -1.463 -5.479 1.00 1.00 O ATOM 521 CB CYS A 35 5.884 -1.735 -2.805 1.00 1.00 C ATOM 522 SG CYS A 35 4.510 -2.212 -1.758 1.00 1.00 S ATOM 0 H CYS A 35 6.193 -3.813 -4.159 1.00 1.00 H new ATOM 0 HA CYS A 35 4.584 -1.460 -4.514 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.740 -2.369 -2.575 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.172 -0.711 -2.565 1.00 1.00 H new ATOM 527 N HIS A 36 6.325 0.325 -5.059 1.00 1.00 N ATOM 528 CA HIS A 36 7.241 1.335 -5.589 1.00 1.00 C ATOM 529 C HIS A 36 7.053 2.673 -4.854 1.00 1.00 C ATOM 530 O HIS A 36 5.968 2.897 -4.310 1.00 1.00 O ATOM 531 CB HIS A 36 7.034 1.484 -7.109 1.00 1.00 C ATOM 532 CG HIS A 36 5.675 2.012 -7.512 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.287 3.340 -7.474 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.607 1.272 -7.946 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.001 3.409 -7.860 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.581 2.168 -8.165 1.00 1.00 N ATOM 0 H HIS A 36 5.446 0.712 -4.716 1.00 1.00 H new ATOM 0 HA HIS A 36 8.269 1.014 -5.419 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.800 2.152 -7.503 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.186 0.513 -7.580 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.874 4.128 -7.201 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.575 0.202 -8.088 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.406 4.309 -7.916 1.00 1.00 H new ATOM 545 N PRO A 37 8.059 3.569 -4.841 1.00 1.00 N ATOM 546 CA PRO A 37 7.913 4.914 -4.285 1.00 1.00 C ATOM 547 C PRO A 37 6.849 5.719 -5.045 1.00 1.00 C ATOM 548 O PRO A 37 6.556 5.390 -6.200 1.00 1.00 O ATOM 549 CB PRO A 37 9.276 5.597 -4.446 1.00 1.00 C ATOM 550 CG PRO A 37 10.260 4.444 -4.601 1.00 1.00 C ATOM 551 CD PRO A 37 9.435 3.340 -5.260 1.00 1.00 C ATOM 0 HA PRO A 37 7.598 4.861 -3.243 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.292 6.253 -5.316 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.517 6.212 -3.579 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.113 4.727 -5.218 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.656 4.125 -3.637 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.525 3.380 -6.346 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.780 2.354 -4.947 1.00 1.00 H new ATOM 559 N PHE A 38 6.310 6.794 -4.469 1.00 1.00 N ATOM 560 CA PHE A 38 5.390 7.697 -5.145 1.00 1.00 C ATOM 561 C PHE A 38 5.415 9.043 -4.422 1.00 1.00 C ATOM 562 O PHE A 38 5.935 9.141 -3.309 1.00 1.00 O ATOM 563 CB PHE A 38 3.971 7.097 -5.221 1.00 1.00 C ATOM 564 CG PHE A 38 3.137 7.154 -3.954 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.344 6.245 -2.901 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.107 8.106 -3.844 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.514 6.288 -1.764 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.305 8.166 -2.694 1.00 1.00 C ATOM 569 CZ PHE A 38 1.497 7.245 -1.656 1.00 1.00 C ATOM 0 H PHE A 38 6.506 7.062 -3.505 1.00 1.00 H new ATOM 0 HA PHE A 38 5.706 7.846 -6.178 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.425 7.613 -6.011 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.059 6.054 -5.524 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.138 5.515 -2.964 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.932 8.799 -4.654 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.663 5.575 -0.967 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.539 8.923 -2.609 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.866 7.273 -0.780 1.00 1.00 H new ATOM 579 N VAL A 39 4.876 10.078 -5.066 1.00 1.00 N ATOM 580 CA VAL A 39 4.761 11.405 -4.482 1.00 1.00 C ATOM 581 C VAL A 39 3.454 11.445 -3.696 1.00 1.00 C ATOM 582 O VAL A 39 2.406 11.090 -4.230 1.00 1.00 O ATOM 583 CB VAL A 39 4.816 12.485 -5.588 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.702 13.881 -4.974 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.143 12.401 -6.361 1.00 1.00 C ATOM 0 H VAL A 39 4.506 10.014 -6.014 1.00 1.00 H new ATOM 0 HA VAL A 39 5.592 11.616 -3.809 1.00 1.00 H new ATOM 0 HB VAL A 39 3.983 12.308 -6.268 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.742 14.631 -5.764 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.756 13.967 -4.440 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.527 14.041 -4.280 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.163 13.169 -7.135 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.975 12.557 -5.674 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.233 11.418 -6.823 1.00 1.00 H new ATOM 595 N TYR A 40 3.512 11.902 -2.454 1.00 1.00 N ATOM 596 CA TYR A 40 2.381 12.141 -1.576 1.00 1.00 C ATOM 597 C TYR A 40 2.538 13.563 -1.017 1.00 1.00 C ATOM 598 O TYR A 40 3.604 14.160 -1.163 1.00 1.00 O ATOM 599 CB TYR A 40 2.363 11.016 -0.539 1.00 1.00 C ATOM 600 CG TYR A 40 1.462 11.240 0.645 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.067 11.331 0.487 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.041 11.382 1.912 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.745 11.555 1.611 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.237 11.568 3.040 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.166 11.649 2.896 1.00 1.00 C ATOM 606 OH TYR A 40 -0.940 11.838 3.988 1.00 1.00 O ATOM 0 H TYR A 40 4.401 12.128 -2.009 1.00 1.00 H new ATOM 0 HA TYR A 40 1.407 12.112 -2.065 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.060 10.094 -1.035 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.380 10.864 -0.176 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.377 11.229 -0.492 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.115 11.348 2.018 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.814 11.656 1.493 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.687 11.650 4.018 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.646 12.486 3.781 1.00 1.00 H new ATOM 616 N GLY A 41 1.497 14.141 -0.416 1.00 1.00 N ATOM 617 CA GLY A 41 1.501 15.534 0.026 1.00 1.00 C ATOM 618 C GLY A 41 1.336 15.758 1.525 1.00 1.00 C ATOM 619 O GLY A 41 1.277 16.910 1.946 1.00 1.00 O ATOM 0 H GLY A 41 0.623 13.652 -0.222 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.439 15.992 -0.289 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.699 16.061 -0.491 1.00 1.00 H new ATOM 623 N GLY A 42 1.231 14.709 2.343 1.00 1.00 N ATOM 624 CA GLY A 42 1.069 14.820 3.797 1.00 1.00 C ATOM 625 C GLY A 42 -0.386 15.019 4.223 1.00 1.00 C ATOM 626 O GLY A 42 -0.784 14.523 5.273 1.00 1.00 O ATOM 0 H GLY A 42 1.256 13.745 2.011 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.460 13.920 4.270 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.666 15.656 4.161 1.00 1.00 H new ATOM 630 N CYS A 43 -1.161 15.742 3.422 1.00 1.00 N ATOM 631 CA CYS A 43 -2.598 15.938 3.566 1.00 1.00 C ATOM 632 C CYS A 43 -3.323 14.682 3.055 1.00 1.00 C ATOM 633 O CYS A 43 -2.699 13.643 2.819 1.00 1.00 O ATOM 634 CB CYS A 43 -3.029 17.218 2.841 1.00 1.00 C ATOM 635 SG CYS A 43 -2.307 17.468 1.207 1.00 1.00 S ATOM 0 H CYS A 43 -0.783 16.233 2.612 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.868 16.073 4.613 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.114 17.210 2.742 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.772 18.073 3.467 1.00 1.00 H new ATOM 640 N GLU A 44 -4.650 14.755 2.986 1.00 1.00 N ATOM 641 CA GLU A 44 -5.580 13.757 2.470 1.00 1.00 C ATOM 642 C GLU A 44 -4.991 12.976 1.286 1.00 1.00 C ATOM 643 O GLU A 44 -4.462 13.552 0.335 1.00 1.00 O ATOM 644 CB GLU A 44 -6.896 14.417 2.029 1.00 1.00 C ATOM 645 CG GLU A 44 -7.559 15.278 3.113 1.00 1.00 C ATOM 646 CD GLU A 44 -6.966 16.692 3.155 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.292 17.499 2.259 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.092 16.916 4.023 1.00 1.00 O ATOM 0 H GLU A 44 -5.142 15.584 3.318 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.771 13.057 3.284 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.703 15.038 1.154 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.594 13.639 1.720 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.631 15.338 2.925 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.432 14.801 4.085 1.00 1.00 H new ATOM 655 N GLY A 45 -5.138 11.655 1.316 1.00 1.00 N ATOM 656 CA GLY A 45 -4.688 10.719 0.301 1.00 1.00 C ATOM 657 C GLY A 45 -5.293 9.357 0.635 1.00 1.00 C ATOM 658 O GLY A 45 -6.103 9.258 1.562 1.00 1.00 O ATOM 0 H GLY A 45 -5.601 11.187 2.095 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.003 11.046 -0.690 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.600 10.662 0.287 1.00 1.00 H new ATOM 662 N ASN A 46 -4.907 8.302 -0.086 1.00 1.00 N ATOM 663 CA ASN A 46 -5.521 6.992 0.132 1.00 1.00 C ATOM 664 C ASN A 46 -4.681 6.199 1.131 1.00 1.00 C ATOM 665 O ASN A 46 -3.593 6.605 1.540 1.00 1.00 O ATOM 666 CB ASN A 46 -5.661 6.152 -1.152 1.00 1.00 C ATOM 667 CG ASN A 46 -6.451 6.771 -2.296 1.00 1.00 C ATOM 668 OD1 ASN A 46 -6.921 7.896 -2.228 1.00 1.00 O ATOM 669 ND2 ASN A 46 -6.648 6.020 -3.367 1.00 1.00 N ATOM 0 H ASN A 46 -4.189 8.327 -0.810 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.526 7.185 0.507 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -4.660 5.920 -1.517 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.131 5.205 -0.888 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.198 6.379 -4.148 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.250 5.082 -3.412 1.00 1.00 H new ATOM 676 N GLY A 47 -5.180 5.011 1.460 1.00 1.00 N ATOM 677 CA GLY A 47 -4.621 4.116 2.468 1.00 1.00 C ATOM 678 C GLY A 47 -3.446 3.300 1.943 1.00 1.00 C ATOM 679 O GLY A 47 -2.738 2.679 2.729 1.00 1.00 O ATOM 0 H GLY A 47 -6.016 4.631 1.015 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.296 4.702 3.328 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.400 3.439 2.819 1.00 1.00 H new ATOM 683 N ASN A 48 -3.234 3.275 0.625 1.00 1.00 N ATOM 684 CA ASN A 48 -2.072 2.639 0.022 1.00 1.00 C ATOM 685 C ASN A 48 -0.935 3.646 0.121 1.00 1.00 C ATOM 686 O ASN A 48 -0.617 4.347 -0.841 1.00 1.00 O ATOM 687 CB ASN A 48 -2.379 2.215 -1.416 1.00 1.00 C ATOM 688 CG ASN A 48 -1.274 1.341 -2.001 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.259 1.046 -1.378 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.457 0.907 -3.228 1.00 1.00 N ATOM 0 H ASN A 48 -3.869 3.698 -0.052 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.790 1.720 0.537 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.323 1.671 -1.440 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.507 3.102 -2.036 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.751 0.319 -3.671 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.305 1.158 -3.737 1.00 1.00 H new ATOM 697 N ASN A 49 -0.414 3.805 1.336 1.00 1.00 N ATOM 698 CA ASN A 49 0.582 4.800 1.672 1.00 1.00 C ATOM 699 C ASN A 49 1.458 4.203 2.765 1.00 1.00 C ATOM 700 O ASN A 49 1.013 4.018 3.898 1.00 1.00 O ATOM 701 CB ASN A 49 -0.166 6.052 2.157 1.00 1.00 C ATOM 702 CG ASN A 49 0.746 7.245 2.378 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.821 7.145 2.958 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.326 8.415 1.930 1.00 1.00 N ATOM 0 H ASN A 49 -0.686 3.225 2.130 1.00 1.00 H new ATOM 0 HA ASN A 49 1.213 5.079 0.828 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.930 6.317 1.426 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.683 5.821 3.088 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.898 9.248 2.065 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.571 8.485 1.449 1.00 1.00 H new ATOM 711 N PHE A 50 2.721 3.954 2.435 1.00 1.00 N ATOM 712 CA PHE A 50 3.680 3.270 3.284 1.00 1.00 C ATOM 713 C PHE A 50 4.908 4.131 3.457 1.00 1.00 C ATOM 714 O PHE A 50 5.216 5.014 2.653 1.00 1.00 O ATOM 715 CB PHE A 50 3.965 1.871 2.713 1.00 1.00 C ATOM 716 CG PHE A 50 2.699 1.040 2.806 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.284 0.557 4.060 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.837 0.923 1.697 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.997 0.016 4.221 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.556 0.367 1.856 1.00 1.00 C ATOM 721 CZ PHE A 50 0.122 -0.054 3.124 1.00 1.00 C ATOM 0 H PHE A 50 3.115 4.234 1.537 1.00 1.00 H new ATOM 0 HA PHE A 50 3.278 3.114 4.285 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.293 1.946 1.676 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.772 1.393 3.269 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.957 0.602 4.903 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.161 1.261 0.724 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.681 -0.346 5.188 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.096 0.263 1.001 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.882 -0.431 3.255 1.00 1.00 H new ATOM 731 N HIS A 51 5.623 3.853 4.537 1.00 1.00 N ATOM 732 CA HIS A 51 6.765 4.639 4.973 1.00 1.00 C ATOM 733 C HIS A 51 8.076 4.086 4.449 1.00 1.00 C ATOM 734 O HIS A 51 9.103 4.749 4.542 1.00 1.00 O ATOM 735 CB HIS A 51 6.857 4.525 6.499 1.00 1.00 C ATOM 736 CG HIS A 51 5.565 4.806 7.227 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.069 6.048 7.581 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.658 3.853 7.604 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.869 5.843 8.169 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.599 4.519 8.189 1.00 1.00 N ATOM 0 H HIS A 51 5.421 3.060 5.145 1.00 1.00 H new ATOM 0 HA HIS A 51 6.621 5.657 4.610 1.00 1.00 H new ATOM 0 HB2 HIS A 51 7.193 3.520 6.756 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.619 5.217 6.857 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.752 2.786 7.470 1.00 1.00 H new ATOM 0 HE1 HIS A 51 3.226 6.617 8.562 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.758 4.086 8.570 1.00 1.00 H new ATOM 749 N SER A 52 8.035 2.890 3.885 1.00 1.00 N ATOM 750 CA SER A 52 9.232 2.182 3.484 1.00 1.00 C ATOM 751 C SER A 52 8.879 1.057 2.527 1.00 1.00 C ATOM 752 O SER A 52 7.705 0.753 2.307 1.00 1.00 O ATOM 753 CB SER A 52 9.819 1.582 4.789 1.00 1.00 C ATOM 754 OG SER A 52 8.749 1.114 5.602 1.00 1.00 O ATOM 0 H SER A 52 7.169 2.386 3.694 1.00 1.00 H new ATOM 0 HA SER A 52 9.937 2.843 2.979 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.500 0.764 4.555 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.397 2.335 5.324 1.00 1.00 H new ATOM 0 HG SER A 52 9.109 0.580 6.341 1.00 1.00 H new ATOM 760 N ARG A 53 9.919 0.432 1.974 1.00 1.00 N ATOM 761 CA ARG A 53 9.782 -0.757 1.146 1.00 1.00 C ATOM 762 C ARG A 53 9.147 -1.844 2.014 1.00 1.00 C ATOM 763 O ARG A 53 8.138 -2.401 1.615 1.00 1.00 O ATOM 764 CB ARG A 53 11.155 -1.155 0.606 1.00 1.00 C ATOM 765 CG ARG A 53 11.091 -2.363 -0.329 1.00 1.00 C ATOM 766 CD ARG A 53 10.405 -2.078 -1.670 1.00 1.00 C ATOM 767 NE ARG A 53 10.729 -3.135 -2.647 1.00 1.00 N ATOM 768 CZ ARG A 53 9.964 -4.205 -2.891 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.661 -4.174 -2.642 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.485 -5.330 -3.362 1.00 1.00 N ATOM 0 H ARG A 53 10.884 0.742 2.091 1.00 1.00 H new ATOM 0 HA ARG A 53 9.143 -0.586 0.279 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.591 -0.310 0.073 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.818 -1.381 1.441 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.104 -2.717 -0.519 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.560 -3.171 0.174 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.326 -2.022 -1.529 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.727 -1.109 -2.052 1.00 1.00 H new ATOM 0 HE ARG A 53 11.598 -3.043 -3.174 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.234 -3.329 -2.261 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.086 -4.995 -2.831 1.00 1.00 H new ATOM 0 HH21 ARG A 53 11.487 -5.391 -3.545 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.884 -6.134 -3.541 1.00 1.00 H new ATOM 784 N GLU A 54 9.719 -2.053 3.199 1.00 1.00 N ATOM 785 CA GLU A 54 9.320 -2.964 4.266 1.00 1.00 C ATOM 786 C GLU A 54 7.822 -2.895 4.555 1.00 1.00 C ATOM 787 O GLU A 54 7.108 -3.840 4.244 1.00 1.00 O ATOM 788 CB GLU A 54 10.195 -2.556 5.466 1.00 1.00 C ATOM 789 CG GLU A 54 9.762 -2.927 6.897 1.00 1.00 C ATOM 790 CD GLU A 54 9.630 -1.642 7.727 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.868 -0.752 7.274 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.363 -1.482 8.718 1.00 1.00 O ATOM 0 H GLU A 54 10.558 -1.535 3.460 1.00 1.00 H new ATOM 0 HA GLU A 54 9.476 -4.010 4.001 1.00 1.00 H new ATOM 0 HB2 GLU A 54 11.185 -2.984 5.306 1.00 1.00 H new ATOM 0 HB3 GLU A 54 10.307 -1.472 5.432 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.812 -3.461 6.877 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.494 -3.595 7.351 1.00 1.00 H new ATOM 799 N SER A 55 7.333 -1.769 5.071 1.00 1.00 N ATOM 800 CA SER A 55 5.918 -1.659 5.459 1.00 1.00 C ATOM 801 C SER A 55 4.970 -1.901 4.271 1.00 1.00 C ATOM 802 O SER A 55 3.878 -2.449 4.418 1.00 1.00 O ATOM 803 CB SER A 55 5.636 -0.340 6.203 1.00 1.00 C ATOM 804 OG SER A 55 6.072 0.840 5.531 1.00 1.00 O ATOM 0 H SER A 55 7.884 -0.926 5.231 1.00 1.00 H new ATOM 0 HA SER A 55 5.709 -2.460 6.168 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.563 -0.263 6.380 1.00 1.00 H new ATOM 0 HB3 SER A 55 6.118 -0.382 7.180 1.00 1.00 H new ATOM 0 HG SER A 55 7.050 0.895 5.567 1.00 1.00 H new ATOM 810 N CYS A 56 5.392 -1.488 3.077 1.00 1.00 N ATOM 811 CA CYS A 56 4.635 -1.702 1.860 1.00 1.00 C ATOM 812 C CYS A 56 4.579 -3.185 1.502 1.00 1.00 C ATOM 813 O CYS A 56 3.536 -3.684 1.088 1.00 1.00 O ATOM 814 CB CYS A 56 5.317 -0.907 0.756 1.00 1.00 C ATOM 815 SG CYS A 56 4.252 -0.546 -0.644 1.00 1.00 S ATOM 0 H CYS A 56 6.273 -0.994 2.934 1.00 1.00 H new ATOM 0 HA CYS A 56 3.605 -1.370 1.992 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.685 0.031 1.171 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.186 -1.463 0.405 1.00 1.00 H new ATOM 820 N GLU A 57 5.710 -3.871 1.638 1.00 1.00 N ATOM 821 CA GLU A 57 5.759 -5.316 1.453 1.00 1.00 C ATOM 822 C GLU A 57 4.888 -6.020 2.483 1.00 1.00 C ATOM 823 O GLU A 57 4.264 -7.014 2.126 1.00 1.00 O ATOM 824 CB GLU A 57 7.189 -5.870 1.332 1.00 1.00 C ATOM 825 CG GLU A 57 7.707 -5.433 -0.044 1.00 1.00 C ATOM 826 CD GLU A 57 8.970 -6.129 -0.552 1.00 1.00 C ATOM 827 OE1 GLU A 57 10.081 -5.721 -0.158 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.842 -6.730 -1.649 1.00 1.00 O ATOM 0 H GLU A 57 6.607 -3.447 1.876 1.00 1.00 H new ATOM 0 HA GLU A 57 5.325 -5.542 0.479 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.825 -5.482 2.128 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.194 -6.956 1.422 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.913 -5.593 -0.774 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.899 -4.360 -0.011 1.00 1.00 H new ATOM 835 N ASP A 58 4.781 -5.500 3.712 1.00 1.00 N ATOM 836 CA ASP A 58 3.843 -6.063 4.685 1.00 1.00 C ATOM 837 C ASP A 58 2.403 -5.845 4.195 1.00 1.00 C ATOM 838 O ASP A 58 1.557 -6.718 4.386 1.00 1.00 O ATOM 839 CB ASP A 58 4.029 -5.505 6.101 1.00 1.00 C ATOM 840 CG ASP A 58 2.991 -6.148 7.026 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.083 -7.366 7.295 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.993 -5.484 7.385 1.00 1.00 O ATOM 0 H ASP A 58 5.323 -4.705 4.050 1.00 1.00 H new ATOM 0 HA ASP A 58 4.053 -7.130 4.757 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.036 -5.716 6.460 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.912 -4.421 6.098 1.00 1.00 H new ATOM 847 N ALA A 59 2.109 -4.713 3.534 1.00 1.00 N ATOM 848 CA ALA A 59 0.793 -4.508 2.921 1.00 1.00 C ATOM 849 C ALA A 59 0.503 -5.635 1.919 1.00 1.00 C ATOM 850 O ALA A 59 -0.600 -6.186 1.935 1.00 1.00 O ATOM 851 CB ALA A 59 0.691 -3.130 2.264 1.00 1.00 C ATOM 0 H ALA A 59 2.759 -3.936 3.413 1.00 1.00 H new ATOM 0 HA ALA A 59 0.036 -4.540 3.704 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.297 -3.011 1.819 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.846 -2.356 3.016 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.451 -3.040 1.488 1.00 1.00 H new ATOM 857 N CYS A 60 1.456 -5.910 1.019 1.00 1.00 N ATOM 858 CA CYS A 60 1.500 -7.000 0.061 1.00 1.00 C ATOM 859 C CYS A 60 2.908 -7.079 -0.548 1.00 1.00 C ATOM 860 O CYS A 60 3.501 -6.037 -0.829 1.00 1.00 O ATOM 861 CB CYS A 60 0.542 -6.829 -1.121 1.00 1.00 C ATOM 862 SG CYS A 60 -1.207 -7.263 -0.956 1.00 1.00 S ATOM 0 H CYS A 60 2.284 -5.318 0.944 1.00 1.00 H new ATOM 0 HA CYS A 60 1.214 -7.891 0.620 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.587 -5.782 -1.423 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.943 -7.416 -1.947 1.00 1.00 H new ATOM 867 N PRO A 61 3.365 -8.265 -0.979 1.00 1.00 N ATOM 868 CA PRO A 61 2.584 -9.489 -1.011 1.00 1.00 C ATOM 869 C PRO A 61 2.740 -10.295 0.294 1.00 1.00 C ATOM 870 O PRO A 61 3.823 -10.791 0.596 1.00 1.00 O ATOM 871 CB PRO A 61 3.134 -10.250 -2.223 1.00 1.00 C ATOM 872 CG PRO A 61 4.615 -9.858 -2.252 1.00 1.00 C ATOM 873 CD PRO A 61 4.622 -8.432 -1.697 1.00 1.00 C ATOM 0 HA PRO A 61 1.514 -9.300 -1.095 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.006 -11.327 -2.112 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.625 -9.962 -3.143 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.219 -10.529 -1.641 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.020 -9.896 -3.263 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.472 -8.278 -1.033 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.710 -7.702 -2.502 1.00 1.00 H new