USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 490 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -8:sc= 0.965 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 MET CE :methyl 178:sc= -0.159 (180deg=-0.175) USER MOD Single : A 53 HIS : no HE2:sc= -6.59! C(o=-6.6!,f=-10!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 157:sc= -1.23 USER MOD Single : A 70 ASN : amide:sc= -0.0429 X(o=-0.043,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 94 N LYS A 10 0.265 12.551 9.081 1.00 0.00 N ATOM 95 CA LYS A 10 0.858 12.531 7.750 1.00 0.00 C ATOM 96 C LYS A 10 1.823 11.358 7.602 1.00 0.00 C ATOM 97 O LYS A 10 1.512 10.363 6.947 1.00 0.00 O ATOM 98 CB LYS A 10 1.592 13.846 7.476 1.00 0.00 C ATOM 99 CG LYS A 10 0.707 15.074 7.606 1.00 0.00 C ATOM 100 CD LYS A 10 -0.342 15.125 6.508 1.00 0.00 C ATOM 101 CE LYS A 10 -1.541 15.965 6.921 1.00 0.00 C ATOM 102 NZ LYS A 10 -1.320 17.414 6.657 1.00 0.00 N ATOM 0 HA LYS A 10 0.054 12.412 7.023 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.429 13.937 8.168 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.012 13.816 6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.216 15.068 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.322 15.973 7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.099 15.539 5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.670 14.113 6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.425 15.628 6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.741 15.815 7.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.159 17.953 6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.492 17.742 7.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.154 17.560 5.641 1.00 0.00 H new ATOM 116 N LYS A 11 2.995 11.482 8.215 1.00 0.00 N ATOM 117 CA LYS A 11 4.005 10.432 8.154 1.00 0.00 C ATOM 118 C LYS A 11 3.444 9.107 8.663 1.00 0.00 C ATOM 119 O LYS A 11 2.498 9.068 9.449 1.00 0.00 O ATOM 120 CB LYS A 11 5.233 10.828 8.978 1.00 0.00 C ATOM 121 CG LYS A 11 5.156 10.393 10.431 1.00 0.00 C ATOM 122 CD LYS A 11 6.294 10.981 11.249 1.00 0.00 C ATOM 123 CE LYS A 11 7.521 10.083 11.223 1.00 0.00 C ATOM 124 NZ LYS A 11 8.687 10.718 11.898 1.00 0.00 N ATOM 0 H LYS A 11 3.269 12.299 8.760 1.00 0.00 H new ATOM 0 HA LYS A 11 4.299 10.306 7.112 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.122 10.391 8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.354 11.911 8.937 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.202 10.706 10.855 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.189 9.305 10.489 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.554 11.965 10.858 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.967 11.123 12.279 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.289 9.137 11.712 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.781 9.852 10.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.503 10.075 11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.925 11.608 11.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.448 10.915 12.891 1.00 0.00 H new ATOM 138 N PRO A 12 4.042 7.996 8.207 1.00 0.00 N ATOM 139 CA PRO A 12 3.619 6.650 8.605 1.00 0.00 C ATOM 140 C PRO A 12 3.949 6.347 10.062 1.00 0.00 C ATOM 141 O PRO A 12 5.110 6.196 10.443 1.00 0.00 O ATOM 142 CB PRO A 12 4.421 5.737 7.674 1.00 0.00 C ATOM 143 CG PRO A 12 5.625 6.535 7.306 1.00 0.00 C ATOM 144 CD PRO A 12 5.176 7.969 7.268 1.00 0.00 C ATOM 0 HA PRO A 12 2.540 6.521 8.525 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.699 4.808 8.173 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.842 5.464 6.792 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.423 6.395 8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.019 6.224 6.338 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.971 8.647 7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.874 8.269 6.265 1.00 0.00 H new ATOM 152 N PRO A 13 2.904 6.254 10.899 1.00 0.00 N ATOM 153 CA PRO A 13 3.058 5.966 12.328 1.00 0.00 C ATOM 154 C PRO A 13 3.516 4.535 12.585 1.00 0.00 C ATOM 155 O PRO A 13 3.562 3.714 11.670 1.00 0.00 O ATOM 156 CB PRO A 13 1.650 6.186 12.887 1.00 0.00 C ATOM 157 CG PRO A 13 0.742 5.954 11.729 1.00 0.00 C ATOM 158 CD PRO A 13 1.493 6.422 10.514 1.00 0.00 C ATOM 0 HA PRO A 13 3.819 6.595 12.791 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.436 5.496 13.703 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.535 7.194 13.284 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.480 4.899 11.644 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.191 6.505 11.848 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.243 5.829 9.634 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.263 7.460 10.275 1.00 0.00 H new ATOM 166 N ASN A 14 3.853 4.242 13.837 1.00 0.00 N ATOM 167 CA ASN A 14 4.308 2.909 14.214 1.00 0.00 C ATOM 168 C ASN A 14 3.362 1.839 13.679 1.00 0.00 C ATOM 169 O ASN A 14 2.310 1.578 14.263 1.00 0.00 O ATOM 170 CB ASN A 14 4.415 2.796 15.736 1.00 0.00 C ATOM 171 CG ASN A 14 4.825 1.406 16.185 1.00 0.00 C ATOM 172 OD1 ASN A 14 3.978 0.554 16.456 1.00 0.00 O ATOM 173 ND2 ASN A 14 6.129 1.172 16.267 1.00 0.00 N ATOM 0 H ASN A 14 3.819 4.910 14.607 1.00 0.00 H new ATOM 0 HA ASN A 14 5.293 2.751 13.774 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.141 3.522 16.101 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.455 3.052 16.185 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.465 0.256 16.564 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.795 1.908 16.033 1.00 0.00 H new ATOM 180 N ARG A 15 3.743 1.224 12.564 1.00 0.00 N ATOM 181 CA ARG A 15 2.928 0.183 11.949 1.00 0.00 C ATOM 182 C ARG A 15 3.788 -1.009 11.538 1.00 0.00 C ATOM 183 O ARG A 15 4.457 -0.996 10.505 1.00 0.00 O ATOM 184 CB ARG A 15 2.190 0.737 10.730 1.00 0.00 C ATOM 185 CG ARG A 15 0.870 0.038 10.447 1.00 0.00 C ATOM 186 CD ARG A 15 -0.136 0.983 9.809 1.00 0.00 C ATOM 187 NE ARG A 15 -0.792 1.833 10.798 1.00 0.00 N ATOM 188 CZ ARG A 15 -1.470 2.933 10.489 1.00 0.00 C ATOM 189 NH1 ARG A 15 -1.580 3.314 9.224 1.00 0.00 N ATOM 190 NH2 ARG A 15 -2.040 3.654 11.446 1.00 0.00 N ATOM 0 H ARG A 15 4.611 1.429 12.068 1.00 0.00 H new ATOM 0 HA ARG A 15 2.198 -0.154 12.685 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.003 1.800 10.881 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.834 0.648 9.855 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.042 -0.812 9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.460 -0.358 11.376 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.370 1.608 9.073 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.888 0.404 9.273 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.726 1.568 11.781 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.144 2.762 8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.101 4.159 8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.958 3.364 12.420 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.560 4.498 11.207 1.00 0.00 H new ATOM 204 N PRO A 16 3.771 -2.064 12.366 1.00 0.00 N ATOM 205 CA PRO A 16 4.544 -3.284 12.109 1.00 0.00 C ATOM 206 C PRO A 16 3.998 -4.078 10.927 1.00 0.00 C ATOM 207 O PRO A 16 3.279 -5.060 11.106 1.00 0.00 O ATOM 208 CB PRO A 16 4.389 -4.081 13.407 1.00 0.00 C ATOM 209 CG PRO A 16 3.109 -3.599 13.997 1.00 0.00 C ATOM 210 CD PRO A 16 2.997 -2.149 13.615 1.00 0.00 C ATOM 0 HA PRO A 16 5.579 -3.064 11.849 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.356 -5.153 13.212 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.227 -3.905 14.082 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.263 -4.170 13.614 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.109 -3.718 15.080 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.959 -1.852 13.465 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.407 -1.497 14.387 1.00 0.00 H new ATOM 218 N GLY A 17 4.345 -3.645 9.719 1.00 0.00 N ATOM 219 CA GLY A 17 3.881 -4.328 8.525 1.00 0.00 C ATOM 220 C GLY A 17 3.758 -3.397 7.335 1.00 0.00 C ATOM 221 O GLY A 17 4.470 -3.551 6.342 1.00 0.00 O ATOM 0 H GLY A 17 4.939 -2.834 9.546 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.571 -5.135 8.281 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.913 -4.786 8.726 1.00 0.00 H new ATOM 225 N ILE A 18 2.853 -2.429 7.435 1.00 0.00 N ATOM 226 CA ILE A 18 2.640 -1.471 6.358 1.00 0.00 C ATOM 227 C ILE A 18 3.629 -0.314 6.447 1.00 0.00 C ATOM 228 O ILE A 18 3.990 0.127 7.539 1.00 0.00 O ATOM 229 CB ILE A 18 1.206 -0.908 6.381 1.00 0.00 C ATOM 230 CG1 ILE A 18 0.208 -2.010 6.741 1.00 0.00 C ATOM 231 CG2 ILE A 18 0.858 -0.290 5.035 1.00 0.00 C ATOM 232 CD1 ILE A 18 -1.237 -1.571 6.646 1.00 0.00 C ATOM 0 H ILE A 18 2.256 -2.288 8.250 1.00 0.00 H new ATOM 0 HA ILE A 18 2.796 -2.008 5.423 1.00 0.00 H new ATOM 0 HB ILE A 18 1.149 -0.130 7.142 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.365 -2.862 6.079 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.409 -2.354 7.756 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.158 0.103 5.067 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.554 0.520 4.816 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.929 -1.050 4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.888 -2.403 6.915 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.410 -0.739 7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.455 -1.255 5.626 1.00 0.00 H new ATOM 244 N THR A 19 4.065 0.175 5.290 1.00 0.00 N ATOM 245 CA THR A 19 5.013 1.281 5.237 1.00 0.00 C ATOM 246 C THR A 19 4.740 2.182 4.037 1.00 0.00 C ATOM 247 O THR A 19 5.001 1.806 2.894 1.00 0.00 O ATOM 248 CB THR A 19 6.465 0.774 5.163 1.00 0.00 C ATOM 249 OG1 THR A 19 6.797 0.063 6.361 1.00 0.00 O ATOM 250 CG2 THR A 19 7.434 1.931 4.970 1.00 0.00 C ATOM 0 H THR A 19 3.777 -0.178 4.377 1.00 0.00 H new ATOM 0 HA THR A 19 4.882 1.853 6.156 1.00 0.00 H new ATOM 0 HB THR A 19 6.549 0.104 4.307 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.721 -0.258 6.306 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.453 1.548 4.921 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.197 2.453 4.043 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.347 2.622 5.808 1.00 0.00 H new ATOM 258 N PHE A 20 4.214 3.372 4.304 1.00 0.00 N ATOM 259 CA PHE A 20 3.906 4.327 3.246 1.00 0.00 C ATOM 260 C PHE A 20 5.183 4.855 2.601 1.00 0.00 C ATOM 261 O PHE A 20 5.883 5.688 3.176 1.00 0.00 O ATOM 262 CB PHE A 20 3.083 5.491 3.803 1.00 0.00 C ATOM 263 CG PHE A 20 1.965 5.056 4.707 1.00 0.00 C ATOM 264 CD1 PHE A 20 1.190 3.952 4.389 1.00 0.00 C ATOM 265 CD2 PHE A 20 1.689 5.751 5.873 1.00 0.00 C ATOM 266 CE1 PHE A 20 0.159 3.551 5.218 1.00 0.00 C ATOM 267 CE2 PHE A 20 0.660 5.354 6.706 1.00 0.00 C ATOM 268 CZ PHE A 20 -0.105 4.252 6.379 1.00 0.00 C ATOM 0 H PHE A 20 3.992 3.699 5.244 1.00 0.00 H new ATOM 0 HA PHE A 20 3.322 3.811 2.484 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.743 6.162 4.352 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.667 6.062 2.973 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.394 3.399 3.484 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.285 6.613 6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.440 2.690 4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.455 5.905 7.612 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.908 3.939 7.029 1.00 0.00 H new ATOM 278 N GLU A 21 5.481 4.364 1.402 1.00 0.00 N ATOM 279 CA GLU A 21 6.675 4.785 0.679 1.00 0.00 C ATOM 280 C GLU A 21 6.423 4.800 -0.826 1.00 0.00 C ATOM 281 O GLU A 21 5.319 4.506 -1.284 1.00 0.00 O ATOM 282 CB GLU A 21 7.848 3.857 1.002 1.00 0.00 C ATOM 283 CG GLU A 21 8.668 4.306 2.200 1.00 0.00 C ATOM 284 CD GLU A 21 10.122 3.888 2.101 1.00 0.00 C ATOM 285 OE1 GLU A 21 10.400 2.857 1.454 1.00 0.00 O ATOM 286 OE2 GLU A 21 10.982 4.592 2.672 1.00 0.00 O ATOM 0 H GLU A 21 4.912 3.674 0.911 1.00 0.00 H new ATOM 0 HA GLU A 21 6.924 5.797 0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.465 2.854 1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.499 3.792 0.130 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.611 5.391 2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.235 3.889 3.109 1.00 0.00 H new ATOM 293 N ILE A 22 7.455 5.144 -1.589 1.00 0.00 N ATOM 294 CA ILE A 22 7.347 5.196 -3.042 1.00 0.00 C ATOM 295 C ILE A 22 7.725 3.859 -3.670 1.00 0.00 C ATOM 296 O ILE A 22 8.891 3.466 -3.663 1.00 0.00 O ATOM 297 CB ILE A 22 8.242 6.301 -3.634 1.00 0.00 C ATOM 298 CG1 ILE A 22 7.772 7.677 -3.159 1.00 0.00 C ATOM 299 CG2 ILE A 22 8.236 6.229 -5.153 1.00 0.00 C ATOM 300 CD1 ILE A 22 6.286 7.900 -3.328 1.00 0.00 C ATOM 0 H ILE A 22 8.375 5.391 -1.225 1.00 0.00 H new ATOM 0 HA ILE A 22 6.306 5.421 -3.273 1.00 0.00 H new ATOM 0 HB ILE A 22 9.263 6.147 -3.286 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.032 7.797 -2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.312 8.447 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.873 7.016 -5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.613 5.257 -5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.218 6.362 -5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.025 8.896 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.022 7.812 -4.382 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.738 7.153 -2.754 1.00 0.00 H new ATOM 312 N GLY A 23 6.731 3.164 -4.215 1.00 0.00 N ATOM 313 CA GLY A 23 6.980 1.879 -4.841 1.00 0.00 C ATOM 314 C GLY A 23 6.691 0.716 -3.914 1.00 0.00 C ATOM 315 O GLY A 23 6.760 -0.443 -4.321 1.00 0.00 O ATOM 0 H GLY A 23 5.758 3.468 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.363 1.789 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.020 1.832 -5.165 1.00 0.00 H new ATOM 319 N ALA A 24 6.368 1.025 -2.662 1.00 0.00 N ATOM 320 CA ALA A 24 6.068 -0.004 -1.674 1.00 0.00 C ATOM 321 C ALA A 24 4.916 -0.890 -2.137 1.00 0.00 C ATOM 322 O ALA A 24 3.962 -0.413 -2.753 1.00 0.00 O ATOM 323 CB ALA A 24 5.739 0.633 -0.332 1.00 0.00 C ATOM 0 H ALA A 24 6.307 1.980 -2.308 1.00 0.00 H new ATOM 0 HA ALA A 24 6.952 -0.632 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.517 -0.147 0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.592 1.218 0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.872 1.285 -0.441 1.00 0.00 H new ATOM 329 N ARG A 25 5.012 -2.181 -1.838 1.00 0.00 N ATOM 330 CA ARG A 25 3.979 -3.134 -2.226 1.00 0.00 C ATOM 331 C ARG A 25 3.091 -3.487 -1.036 1.00 0.00 C ATOM 332 O ARG A 25 3.560 -4.039 -0.040 1.00 0.00 O ATOM 333 CB ARG A 25 4.614 -4.403 -2.797 1.00 0.00 C ATOM 334 CG ARG A 25 5.579 -4.140 -3.941 1.00 0.00 C ATOM 335 CD ARG A 25 6.584 -5.270 -4.093 1.00 0.00 C ATOM 336 NE ARG A 25 7.645 -4.936 -5.040 1.00 0.00 N ATOM 337 CZ ARG A 25 8.745 -5.664 -5.199 1.00 0.00 C ATOM 338 NH1 ARG A 25 8.927 -6.761 -4.477 1.00 0.00 N ATOM 339 NH2 ARG A 25 9.664 -5.294 -6.081 1.00 0.00 N ATOM 0 H ARG A 25 5.794 -2.591 -1.328 1.00 0.00 H new ATOM 0 HA ARG A 25 3.361 -2.669 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.143 -4.925 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.825 -5.069 -3.145 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.020 -4.021 -4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.107 -3.203 -3.765 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.023 -5.497 -3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.069 -6.170 -4.428 1.00 0.00 H new ATOM 0 HE ARG A 25 7.535 -4.098 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.222 -7.047 -3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.772 -7.319 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.526 -4.450 -6.637 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.508 -5.853 -6.203 1.00 0.00 H new ATOM 353 N LEU A 26 1.807 -3.164 -1.147 1.00 0.00 N ATOM 354 CA LEU A 26 0.853 -3.447 -0.080 1.00 0.00 C ATOM 355 C LEU A 26 -0.532 -3.735 -0.650 1.00 0.00 C ATOM 356 O LEU A 26 -0.715 -3.782 -1.866 1.00 0.00 O ATOM 357 CB LEU A 26 0.781 -2.268 0.893 1.00 0.00 C ATOM 358 CG LEU A 26 0.455 -0.908 0.275 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.633 -0.394 -0.538 1.00 0.00 C ATOM 360 CD2 LEU A 26 -0.793 -1.000 -0.590 1.00 0.00 C ATOM 0 H LEU A 26 1.403 -2.706 -1.964 1.00 0.00 H new ATOM 0 HA LEU A 26 1.197 -4.332 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.028 -2.492 1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.738 -2.190 1.410 1.00 0.00 H new ATOM 0 HG LEU A 26 0.262 -0.201 1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.382 0.575 -0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.503 -0.288 0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.859 -1.100 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.010 -0.023 -1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.629 -1.722 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.636 -1.322 0.021 1.00 0.00 H new ATOM 372 N GLU A 27 -1.504 -3.925 0.236 1.00 0.00 N ATOM 373 CA GLU A 27 -2.873 -4.207 -0.180 1.00 0.00 C ATOM 374 C GLU A 27 -3.799 -3.047 0.173 1.00 0.00 C ATOM 375 O GLU A 27 -3.526 -2.280 1.096 1.00 0.00 O ATOM 376 CB GLU A 27 -3.375 -5.494 0.478 1.00 0.00 C ATOM 377 CG GLU A 27 -2.635 -6.740 0.020 1.00 0.00 C ATOM 378 CD GLU A 27 -3.505 -7.981 0.058 1.00 0.00 C ATOM 379 OE1 GLU A 27 -4.450 -8.070 -0.753 1.00 0.00 O ATOM 380 OE2 GLU A 27 -3.240 -8.865 0.900 1.00 0.00 O ATOM 0 H GLU A 27 -1.369 -3.889 1.246 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.877 -4.336 -1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.278 -5.401 1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.437 -5.612 0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.269 -6.588 -0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.762 -6.893 0.654 1.00 0.00 H new ATOM 387 N ALA A 28 -4.896 -2.926 -0.567 1.00 0.00 N ATOM 388 CA ALA A 28 -5.864 -1.862 -0.332 1.00 0.00 C ATOM 389 C ALA A 28 -7.288 -2.407 -0.322 1.00 0.00 C ATOM 390 O ALA A 28 -7.611 -3.341 -1.057 1.00 0.00 O ATOM 391 CB ALA A 28 -5.719 -0.775 -1.386 1.00 0.00 C ATOM 0 H ALA A 28 -5.137 -3.552 -1.335 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.662 -1.431 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.448 0.013 -1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.713 -0.357 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.892 -1.201 -2.374 1.00 0.00 H new ATOM 397 N LEU A 29 -8.136 -1.818 0.514 1.00 0.00 N ATOM 398 CA LEU A 29 -9.527 -2.245 0.619 1.00 0.00 C ATOM 399 C LEU A 29 -10.410 -1.468 -0.351 1.00 0.00 C ATOM 400 O LEU A 29 -10.709 -0.294 -0.129 1.00 0.00 O ATOM 401 CB LEU A 29 -10.032 -2.056 2.051 1.00 0.00 C ATOM 402 CG LEU A 29 -11.338 -2.769 2.402 1.00 0.00 C ATOM 403 CD1 LEU A 29 -11.074 -4.224 2.756 1.00 0.00 C ATOM 404 CD2 LEU A 29 -12.042 -2.058 3.548 1.00 0.00 C ATOM 0 H LEU A 29 -7.885 -1.044 1.129 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.578 -3.302 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.258 -2.401 2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.164 -0.989 2.230 1.00 0.00 H new ATOM 0 HG LEU A 29 -11.990 -2.742 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.015 -4.715 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.614 -4.728 1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -10.403 -4.274 3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.970 -2.579 3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.395 -2.053 4.425 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -12.266 -1.032 3.257 1.00 0.00 H new ATOM 416 N ASP A 30 -10.826 -2.130 -1.424 1.00 0.00 N ATOM 417 CA ASP A 30 -11.679 -1.502 -2.427 1.00 0.00 C ATOM 418 C ASP A 30 -13.101 -1.333 -1.902 1.00 0.00 C ATOM 419 O ASP A 30 -13.491 -1.966 -0.921 1.00 0.00 O ATOM 420 CB ASP A 30 -11.692 -2.335 -3.710 1.00 0.00 C ATOM 421 CG ASP A 30 -12.404 -3.661 -3.533 1.00 0.00 C ATOM 422 OD1 ASP A 30 -13.156 -3.804 -2.546 1.00 0.00 O ATOM 423 OD2 ASP A 30 -12.210 -4.556 -4.382 1.00 0.00 O ATOM 0 H ASP A 30 -10.587 -3.102 -1.622 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.272 -0.515 -2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.179 -1.768 -4.503 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.667 -2.517 -4.032 1.00 0.00 H new ATOM 428 N TYR A 31 -13.871 -0.474 -2.561 1.00 0.00 N ATOM 429 CA TYR A 31 -15.249 -0.219 -2.159 1.00 0.00 C ATOM 430 C TYR A 31 -16.006 -1.526 -1.947 1.00 0.00 C ATOM 431 O TYR A 31 -17.018 -1.565 -1.245 1.00 0.00 O ATOM 432 CB TYR A 31 -15.961 0.631 -3.213 1.00 0.00 C ATOM 433 CG TYR A 31 -15.783 0.120 -4.624 1.00 0.00 C ATOM 434 CD1 TYR A 31 -14.660 0.459 -5.370 1.00 0.00 C ATOM 435 CD2 TYR A 31 -16.736 -0.702 -5.213 1.00 0.00 C ATOM 436 CE1 TYR A 31 -14.493 -0.005 -6.661 1.00 0.00 C ATOM 437 CE2 TYR A 31 -16.577 -1.172 -6.502 1.00 0.00 C ATOM 438 CZ TYR A 31 -15.454 -0.821 -7.222 1.00 0.00 C ATOM 439 OH TYR A 31 -15.292 -1.286 -8.507 1.00 0.00 O ATOM 0 H TYR A 31 -13.564 0.057 -3.376 1.00 0.00 H new ATOM 0 HA TYR A 31 -15.230 0.325 -1.215 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -17.025 0.667 -2.980 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -15.587 1.653 -3.156 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -13.905 1.096 -4.933 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -17.617 -0.978 -4.653 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -13.615 0.269 -7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -17.328 -1.811 -6.944 1.00 0.00 H new ATOM 0 HH TYR A 31 -16.057 -1.848 -8.750 1.00 0.00 H new ATOM 449 N LEU A 32 -15.509 -2.595 -2.559 1.00 0.00 N ATOM 450 CA LEU A 32 -16.137 -3.907 -2.438 1.00 0.00 C ATOM 451 C LEU A 32 -15.642 -4.635 -1.193 1.00 0.00 C ATOM 452 O LEU A 32 -15.809 -5.847 -1.064 1.00 0.00 O ATOM 453 CB LEU A 32 -15.849 -4.748 -3.683 1.00 0.00 C ATOM 454 CG LEU A 32 -16.251 -4.127 -5.021 1.00 0.00 C ATOM 455 CD1 LEU A 32 -15.727 -4.965 -6.177 1.00 0.00 C ATOM 456 CD2 LEU A 32 -17.763 -3.980 -5.108 1.00 0.00 C ATOM 0 H LEU A 32 -14.673 -2.580 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 32 -17.213 -3.761 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.781 -4.964 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.364 -5.703 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 32 -15.806 -3.134 -5.088 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -16.023 -4.508 -7.121 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.640 -5.018 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -16.143 -5.971 -6.115 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -18.031 -3.536 -6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -18.230 -4.961 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -18.113 -3.337 -4.300 1.00 0.00 H new ATOM 468 N GLN A 33 -15.036 -3.886 -0.277 1.00 0.00 N ATOM 469 CA GLN A 33 -14.518 -4.460 0.959 1.00 0.00 C ATOM 470 C GLN A 33 -13.653 -5.683 0.671 1.00 0.00 C ATOM 471 O GLN A 33 -13.537 -6.584 1.501 1.00 0.00 O ATOM 472 CB GLN A 33 -15.671 -4.844 1.889 1.00 0.00 C ATOM 473 CG GLN A 33 -16.551 -3.669 2.284 1.00 0.00 C ATOM 474 CD GLN A 33 -17.229 -3.872 3.624 1.00 0.00 C ATOM 475 OE1 GLN A 33 -16.697 -4.549 4.506 1.00 0.00 O ATOM 476 NE2 GLN A 33 -18.410 -3.287 3.786 1.00 0.00 N ATOM 0 H GLN A 33 -14.892 -2.880 -0.368 1.00 0.00 H new ATOM 0 HA GLN A 33 -13.900 -3.708 1.449 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -16.286 -5.599 1.399 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.263 -5.301 2.791 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.946 -2.763 2.321 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -17.310 -3.514 1.517 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -18.814 -2.735 3.029 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -18.913 -3.389 4.667 1.00 0.00 H new ATOM 485 N LYS A 34 -13.048 -5.708 -0.512 1.00 0.00 N ATOM 486 CA LYS A 34 -12.192 -6.819 -0.911 1.00 0.00 C ATOM 487 C LYS A 34 -10.719 -6.456 -0.751 1.00 0.00 C ATOM 488 O LYS A 34 -10.346 -5.286 -0.838 1.00 0.00 O ATOM 489 CB LYS A 34 -12.476 -7.213 -2.362 1.00 0.00 C ATOM 490 CG LYS A 34 -13.799 -7.936 -2.548 1.00 0.00 C ATOM 491 CD LYS A 34 -13.734 -9.361 -2.023 1.00 0.00 C ATOM 492 CE LYS A 34 -13.179 -10.315 -3.069 1.00 0.00 C ATOM 493 NZ LYS A 34 -13.409 -11.739 -2.698 1.00 0.00 N ATOM 0 H LYS A 34 -13.135 -4.971 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.412 -7.666 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -12.472 -6.316 -2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -11.669 -7.852 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -14.588 -7.392 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -14.062 -7.948 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -13.108 -9.393 -1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -14.731 -9.686 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -13.647 -10.110 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.110 -10.139 -3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.016 -12.358 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.941 -11.941 -1.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -14.430 -11.913 -2.607 1.00 0.00 H new ATOM 507 N TRP A 35 -9.888 -7.465 -0.518 1.00 0.00 N ATOM 508 CA TRP A 35 -8.456 -7.251 -0.347 1.00 0.00 C ATOM 509 C TRP A 35 -7.698 -7.598 -1.624 1.00 0.00 C ATOM 510 O TRP A 35 -7.935 -8.640 -2.234 1.00 0.00 O ATOM 511 CB TRP A 35 -7.929 -8.091 0.818 1.00 0.00 C ATOM 512 CG TRP A 35 -8.331 -7.563 2.161 1.00 0.00 C ATOM 513 CD1 TRP A 35 -9.164 -8.162 3.062 1.00 0.00 C ATOM 514 CD2 TRP A 35 -7.919 -6.326 2.754 1.00 0.00 C ATOM 515 NE1 TRP A 35 -9.294 -7.373 4.179 1.00 0.00 N ATOM 516 CE2 TRP A 35 -8.540 -6.241 4.015 1.00 0.00 C ATOM 517 CE3 TRP A 35 -7.084 -5.283 2.343 1.00 0.00 C ATOM 518 CZ2 TRP A 35 -8.352 -5.155 4.866 1.00 0.00 C ATOM 519 CZ3 TRP A 35 -6.899 -4.206 3.187 1.00 0.00 C ATOM 520 CH2 TRP A 35 -7.530 -4.148 4.437 1.00 0.00 C ATOM 0 H TRP A 35 -10.181 -8.439 -0.443 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.295 -6.196 -0.126 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -8.293 -9.113 0.714 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.841 -8.133 0.763 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.649 -9.116 2.918 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -9.860 -7.594 4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.592 -5.319 1.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -8.837 -5.109 5.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.257 -3.394 2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -7.364 -3.292 5.074 1.00 0.00 H new ATOM 531 N TYR A 36 -6.785 -6.719 -2.022 1.00 0.00 N ATOM 532 CA TYR A 36 -5.994 -6.931 -3.228 1.00 0.00 C ATOM 533 C TYR A 36 -4.660 -6.197 -3.141 1.00 0.00 C ATOM 534 O TYR A 36 -4.514 -5.203 -2.429 1.00 0.00 O ATOM 535 CB TYR A 36 -6.768 -6.462 -4.461 1.00 0.00 C ATOM 536 CG TYR A 36 -7.976 -7.314 -4.778 1.00 0.00 C ATOM 537 CD1 TYR A 36 -7.841 -8.666 -5.067 1.00 0.00 C ATOM 538 CD2 TYR A 36 -9.254 -6.766 -4.788 1.00 0.00 C ATOM 539 CE1 TYR A 36 -8.942 -9.448 -5.358 1.00 0.00 C ATOM 540 CE2 TYR A 36 -10.360 -7.541 -5.077 1.00 0.00 C ATOM 541 CZ TYR A 36 -10.199 -8.881 -5.362 1.00 0.00 C ATOM 542 OH TYR A 36 -11.299 -9.657 -5.650 1.00 0.00 O ATOM 0 H TYR A 36 -6.574 -5.853 -1.527 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.795 -7.999 -3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.090 -5.432 -4.307 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.099 -6.461 -5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.858 -9.114 -5.064 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -9.384 -5.717 -4.566 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.819 -10.498 -5.581 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -11.346 -7.100 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 36 -12.108 -9.105 -5.610 1.00 0.00 H new ATOM 552 N PRO A 37 -3.661 -6.696 -3.884 1.00 0.00 N ATOM 553 CA PRO A 37 -2.321 -6.103 -3.910 1.00 0.00 C ATOM 554 C PRO A 37 -2.299 -4.750 -4.614 1.00 0.00 C ATOM 555 O PRO A 37 -3.160 -4.458 -5.443 1.00 0.00 O ATOM 556 CB PRO A 37 -1.495 -7.127 -4.693 1.00 0.00 C ATOM 557 CG PRO A 37 -2.486 -7.838 -5.548 1.00 0.00 C ATOM 558 CD PRO A 37 -3.763 -7.878 -4.756 1.00 0.00 C ATOM 0 HA PRO A 37 -1.943 -5.907 -2.907 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.729 -6.640 -5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.982 -7.817 -4.023 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -2.630 -7.317 -6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.144 -8.845 -5.787 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.639 -7.826 -5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.848 -8.798 -4.178 1.00 0.00 H new ATOM 566 N SER A 38 -1.309 -3.930 -4.278 1.00 0.00 N ATOM 567 CA SER A 38 -1.177 -2.606 -4.876 1.00 0.00 C ATOM 568 C SER A 38 0.189 -2.003 -4.564 1.00 0.00 C ATOM 569 O SER A 38 0.961 -2.558 -3.782 1.00 0.00 O ATOM 570 CB SER A 38 -2.284 -1.681 -4.366 1.00 0.00 C ATOM 571 OG SER A 38 -3.554 -2.100 -4.832 1.00 0.00 O ATOM 0 H SER A 38 -0.587 -4.158 -3.595 1.00 0.00 H new ATOM 0 HA SER A 38 -1.270 -2.711 -5.957 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.279 -1.669 -3.276 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.090 -0.661 -4.697 1.00 0.00 H new ATOM 0 HG SER A 38 -3.441 -2.818 -5.489 1.00 0.00 H new ATOM 577 N ARG A 39 0.481 -0.864 -5.183 1.00 0.00 N ATOM 578 CA ARG A 39 1.754 -0.185 -4.974 1.00 0.00 C ATOM 579 C ARG A 39 1.551 1.321 -4.834 1.00 0.00 C ATOM 580 O ARG A 39 0.496 1.850 -5.183 1.00 0.00 O ATOM 581 CB ARG A 39 2.708 -0.476 -6.134 1.00 0.00 C ATOM 582 CG ARG A 39 3.590 -1.693 -5.908 1.00 0.00 C ATOM 583 CD ARG A 39 4.482 -1.966 -7.109 1.00 0.00 C ATOM 584 NE ARG A 39 4.794 -3.386 -7.246 1.00 0.00 N ATOM 585 CZ ARG A 39 3.890 -4.312 -7.549 1.00 0.00 C ATOM 586 NH1 ARG A 39 2.625 -3.968 -7.745 1.00 0.00 N ATOM 587 NH2 ARG A 39 4.252 -5.584 -7.657 1.00 0.00 N ATOM 0 H ARG A 39 -0.147 -0.392 -5.834 1.00 0.00 H new ATOM 0 HA ARG A 39 2.191 -0.563 -4.050 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.126 -0.624 -7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.342 0.395 -6.299 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.207 -1.537 -5.023 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.966 -2.565 -5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.988 -1.614 -8.015 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.408 -1.399 -7.010 1.00 0.00 H new ATOM 0 HE ARG A 39 5.759 -3.684 -7.101 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.344 -2.991 -7.663 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.933 -4.680 -7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.225 -5.852 -7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.557 -6.294 -7.890 1.00 0.00 H new ATOM 601 N ILE A 40 2.568 2.004 -4.320 1.00 0.00 N ATOM 602 CA ILE A 40 2.501 3.448 -4.134 1.00 0.00 C ATOM 603 C ILE A 40 3.280 4.180 -5.223 1.00 0.00 C ATOM 604 O ILE A 40 4.507 4.255 -5.176 1.00 0.00 O ATOM 605 CB ILE A 40 3.051 3.865 -2.757 1.00 0.00 C ATOM 606 CG1 ILE A 40 2.073 3.465 -1.651 1.00 0.00 C ATOM 607 CG2 ILE A 40 3.314 5.363 -2.723 1.00 0.00 C ATOM 608 CD1 ILE A 40 2.704 3.410 -0.277 1.00 0.00 C ATOM 0 H ILE A 40 3.448 1.581 -4.025 1.00 0.00 H new ATOM 0 HA ILE A 40 1.449 3.725 -4.195 1.00 0.00 H new ATOM 0 HB ILE A 40 3.995 3.347 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.246 4.175 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.650 2.489 -1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.702 5.642 -1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.044 5.622 -3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.384 5.900 -2.911 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.952 3.120 0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.512 2.679 -0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.102 4.391 -0.020 1.00 0.00 H new ATOM 620 N GLU A 41 2.557 4.718 -6.200 1.00 0.00 N ATOM 621 CA GLU A 41 3.181 5.444 -7.300 1.00 0.00 C ATOM 622 C GLU A 41 3.711 6.795 -6.828 1.00 0.00 C ATOM 623 O GLU A 41 4.821 7.196 -7.179 1.00 0.00 O ATOM 624 CB GLU A 41 2.181 5.646 -8.440 1.00 0.00 C ATOM 625 CG GLU A 41 1.852 4.369 -9.195 1.00 0.00 C ATOM 626 CD GLU A 41 3.086 3.685 -9.749 1.00 0.00 C ATOM 627 OE1 GLU A 41 3.788 4.307 -10.574 1.00 0.00 O ATOM 628 OE2 GLU A 41 3.350 2.528 -9.359 1.00 0.00 O ATOM 0 H GLU A 41 1.540 4.665 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 41 4.020 4.851 -7.664 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.260 6.066 -8.034 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.584 6.378 -9.140 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.328 3.683 -8.530 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.171 4.601 -10.014 1.00 0.00 H new ATOM 635 N LYS A 42 2.909 7.493 -6.031 1.00 0.00 N ATOM 636 CA LYS A 42 3.295 8.798 -5.509 1.00 0.00 C ATOM 637 C LYS A 42 2.705 9.026 -4.121 1.00 0.00 C ATOM 638 O LYS A 42 1.794 8.313 -3.699 1.00 0.00 O ATOM 639 CB LYS A 42 2.834 9.907 -6.459 1.00 0.00 C ATOM 640 CG LYS A 42 3.753 10.107 -7.651 1.00 0.00 C ATOM 641 CD LYS A 42 3.105 10.978 -8.715 1.00 0.00 C ATOM 642 CE LYS A 42 3.762 10.781 -10.072 1.00 0.00 C ATOM 643 NZ LYS A 42 5.166 11.276 -10.086 1.00 0.00 N ATOM 0 H LYS A 42 1.987 7.176 -5.732 1.00 0.00 H new ATOM 0 HA LYS A 42 4.382 8.823 -5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.832 9.673 -6.819 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.763 10.843 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.684 10.567 -7.320 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.011 9.138 -8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.044 10.739 -8.785 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.178 12.026 -8.423 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.748 9.723 -10.332 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.185 11.304 -10.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.578 11.124 -11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.178 12.292 -9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.723 10.759 -9.376 1.00 0.00 H new ATOM 657 N ILE A 43 3.230 10.023 -3.417 1.00 0.00 N ATOM 658 CA ILE A 43 2.752 10.345 -2.077 1.00 0.00 C ATOM 659 C ILE A 43 2.723 11.853 -1.852 1.00 0.00 C ATOM 660 O ILE A 43 3.702 12.550 -2.117 1.00 0.00 O ATOM 661 CB ILE A 43 3.632 9.693 -0.994 1.00 0.00 C ATOM 662 CG1 ILE A 43 3.613 8.170 -1.140 1.00 0.00 C ATOM 663 CG2 ILE A 43 3.158 10.104 0.391 1.00 0.00 C ATOM 664 CD1 ILE A 43 4.527 7.458 -0.167 1.00 0.00 C ATOM 0 H ILE A 43 3.985 10.621 -3.751 1.00 0.00 H new ATOM 0 HA ILE A 43 1.740 9.948 -1.999 1.00 0.00 H new ATOM 0 HB ILE A 43 4.658 10.039 -1.123 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.593 7.812 -0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.903 7.907 -2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.790 9.635 1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.218 11.188 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.126 9.784 0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.462 6.382 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.554 7.787 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.224 7.691 0.854 1.00 0.00 H new ATOM 676 N ASP A 44 1.593 12.350 -1.361 1.00 0.00 N ATOM 677 CA ASP A 44 1.436 13.775 -1.096 1.00 0.00 C ATOM 678 C ASP A 44 1.425 14.052 0.404 1.00 0.00 C ATOM 679 O ASP A 44 0.441 13.772 1.090 1.00 0.00 O ATOM 680 CB ASP A 44 0.146 14.295 -1.733 1.00 0.00 C ATOM 681 CG ASP A 44 0.151 15.801 -1.907 1.00 0.00 C ATOM 682 OD1 ASP A 44 0.845 16.486 -1.126 1.00 0.00 O ATOM 683 OD2 ASP A 44 -0.537 16.294 -2.825 1.00 0.00 O ATOM 0 H ASP A 44 0.772 11.787 -1.138 1.00 0.00 H new ATOM 0 HA ASP A 44 2.286 14.297 -1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.007 13.821 -2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.703 14.007 -1.113 1.00 0.00 H new ATOM 688 N TYR A 45 2.524 14.602 0.907 1.00 0.00 N ATOM 689 CA TYR A 45 2.643 14.913 2.326 1.00 0.00 C ATOM 690 C TYR A 45 1.999 16.259 2.644 1.00 0.00 C ATOM 691 O TYR A 45 1.665 16.543 3.794 1.00 0.00 O ATOM 692 CB TYR A 45 4.114 14.926 2.746 1.00 0.00 C ATOM 693 CG TYR A 45 4.740 13.551 2.802 1.00 0.00 C ATOM 694 CD1 TYR A 45 4.985 12.830 1.640 1.00 0.00 C ATOM 695 CD2 TYR A 45 5.087 12.973 4.017 1.00 0.00 C ATOM 696 CE1 TYR A 45 5.556 11.573 1.686 1.00 0.00 C ATOM 697 CE2 TYR A 45 5.660 11.717 4.072 1.00 0.00 C ATOM 698 CZ TYR A 45 5.892 11.021 2.904 1.00 0.00 C ATOM 699 OH TYR A 45 6.462 9.770 2.955 1.00 0.00 O ATOM 0 H TYR A 45 3.346 14.842 0.353 1.00 0.00 H new ATOM 0 HA TYR A 45 2.120 14.139 2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.677 15.544 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.199 15.395 3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.724 13.260 0.684 1.00 0.00 H new ATOM 0 HD2 TYR A 45 4.906 13.515 4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.738 11.026 0.773 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.925 11.282 5.025 1.00 0.00 H new ATOM 0 HH TYR A 45 6.639 9.529 3.888 1.00 0.00 H new ATOM 709 N GLU A 46 1.829 17.084 1.616 1.00 0.00 N ATOM 710 CA GLU A 46 1.226 18.401 1.785 1.00 0.00 C ATOM 711 C GLU A 46 -0.294 18.297 1.861 1.00 0.00 C ATOM 712 O GLU A 46 -0.954 19.138 2.471 1.00 0.00 O ATOM 713 CB GLU A 46 1.629 19.323 0.632 1.00 0.00 C ATOM 714 CG GLU A 46 3.040 19.874 0.757 1.00 0.00 C ATOM 715 CD GLU A 46 3.244 20.670 2.031 1.00 0.00 C ATOM 716 OE1 GLU A 46 2.750 21.814 2.101 1.00 0.00 O ATOM 717 OE2 GLU A 46 3.899 20.149 2.958 1.00 0.00 O ATOM 0 H GLU A 46 2.100 16.864 0.658 1.00 0.00 H new ATOM 0 HA GLU A 46 1.591 18.822 2.722 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.544 18.775 -0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.926 20.155 0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.752 19.049 0.730 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.256 20.509 -0.102 1.00 0.00 H new ATOM 724 N GLU A 47 -0.843 17.260 1.236 1.00 0.00 N ATOM 725 CA GLU A 47 -2.285 17.048 1.231 1.00 0.00 C ATOM 726 C GLU A 47 -2.661 15.850 2.099 1.00 0.00 C ATOM 727 O GLU A 47 -3.623 15.902 2.865 1.00 0.00 O ATOM 728 CB GLU A 47 -2.787 16.834 -0.198 1.00 0.00 C ATOM 729 CG GLU A 47 -2.925 18.121 -0.994 1.00 0.00 C ATOM 730 CD GLU A 47 -3.525 19.250 -0.178 1.00 0.00 C ATOM 731 OE1 GLU A 47 -4.694 19.120 0.242 1.00 0.00 O ATOM 732 OE2 GLU A 47 -2.828 20.262 0.039 1.00 0.00 O ATOM 0 H GLU A 47 -0.311 16.554 0.727 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.759 17.938 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.101 16.166 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.754 16.333 -0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.944 18.424 -1.361 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.550 17.938 -1.868 1.00 0.00 H new ATOM 739 N GLY A 48 -1.896 14.770 1.971 1.00 0.00 N ATOM 740 CA GLY A 48 -2.164 13.574 2.748 1.00 0.00 C ATOM 741 C GLY A 48 -2.746 12.455 1.906 1.00 0.00 C ATOM 742 O GLY A 48 -3.421 11.565 2.424 1.00 0.00 O ATOM 0 H GLY A 48 -1.095 14.702 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.240 13.232 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.856 13.816 3.555 1.00 0.00 H new ATOM 746 N LYS A 49 -2.486 12.500 0.604 1.00 0.00 N ATOM 747 CA LYS A 49 -2.988 11.483 -0.312 1.00 0.00 C ATOM 748 C LYS A 49 -1.850 10.868 -1.120 1.00 0.00 C ATOM 749 O LYS A 49 -0.909 11.560 -1.509 1.00 0.00 O ATOM 750 CB LYS A 49 -4.030 12.087 -1.256 1.00 0.00 C ATOM 751 CG LYS A 49 -3.564 13.360 -1.941 1.00 0.00 C ATOM 752 CD LYS A 49 -4.224 13.537 -3.298 1.00 0.00 C ATOM 753 CE LYS A 49 -3.354 14.357 -4.239 1.00 0.00 C ATOM 754 NZ LYS A 49 -3.935 14.432 -5.608 1.00 0.00 N ATOM 0 H LYS A 49 -1.930 13.230 0.159 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.456 10.696 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.290 11.350 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.939 12.299 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.793 14.219 -1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.481 13.333 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.418 12.560 -3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.189 14.028 -3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.236 15.364 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.359 13.916 -4.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.313 14.999 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.025 13.473 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.874 14.877 -5.563 1.00 0.00 H new ATOM 768 N MET A 50 -1.943 9.566 -1.370 1.00 0.00 N ATOM 769 CA MET A 50 -0.921 8.860 -2.134 1.00 0.00 C ATOM 770 C MET A 50 -1.535 8.151 -3.337 1.00 0.00 C ATOM 771 O MET A 50 -2.629 7.591 -3.249 1.00 0.00 O ATOM 772 CB MET A 50 -0.197 7.848 -1.245 1.00 0.00 C ATOM 773 CG MET A 50 -1.059 7.304 -0.117 1.00 0.00 C ATOM 774 SD MET A 50 -0.326 5.865 0.685 1.00 0.00 S ATOM 775 CE MET A 50 -1.602 4.639 0.411 1.00 0.00 C ATOM 0 H MET A 50 -2.715 8.979 -1.055 1.00 0.00 H new ATOM 0 HA MET A 50 -0.201 9.594 -2.496 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.148 7.017 -1.861 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.689 8.319 -0.819 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.217 8.087 0.624 1.00 0.00 H new ATOM 0 HG3 MET A 50 -2.039 7.036 -0.511 1.00 0.00 H new ATOM 0 HE1 MET A 50 -1.280 3.681 0.820 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.521 4.954 0.905 1.00 0.00 H new ATOM 0 HE3 MET A 50 -1.783 4.535 -0.659 1.00 0.00 H new ATOM 785 N LEU A 51 -0.826 8.179 -4.460 1.00 0.00 N ATOM 786 CA LEU A 51 -1.302 7.538 -5.681 1.00 0.00 C ATOM 787 C LEU A 51 -1.025 6.038 -5.653 1.00 0.00 C ATOM 788 O LEU A 51 0.096 5.598 -5.908 1.00 0.00 O ATOM 789 CB LEU A 51 -0.634 8.168 -6.905 1.00 0.00 C ATOM 790 CG LEU A 51 -1.434 8.118 -8.207 1.00 0.00 C ATOM 791 CD1 LEU A 51 -0.530 8.385 -9.400 1.00 0.00 C ATOM 792 CD2 LEU A 51 -2.130 6.773 -8.353 1.00 0.00 C ATOM 0 H LEU A 51 0.080 8.638 -4.551 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.380 7.689 -5.744 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.414 9.211 -6.677 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.321 7.669 -7.070 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.195 8.897 -8.174 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.117 8.345 -10.317 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.078 9.372 -9.301 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.255 7.629 -9.438 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.695 6.755 -9.285 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.385 5.977 -8.364 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.809 6.622 -7.514 1.00 0.00 H new ATOM 804 N VAL A 52 -2.056 5.257 -5.343 1.00 0.00 N ATOM 805 CA VAL A 52 -1.925 3.807 -5.285 1.00 0.00 C ATOM 806 C VAL A 52 -2.542 3.149 -6.515 1.00 0.00 C ATOM 807 O VAL A 52 -3.604 3.560 -6.984 1.00 0.00 O ATOM 808 CB VAL A 52 -2.592 3.233 -4.021 1.00 0.00 C ATOM 809 CG1 VAL A 52 -4.062 3.621 -3.970 1.00 0.00 C ATOM 810 CG2 VAL A 52 -2.429 1.721 -3.972 1.00 0.00 C ATOM 0 H VAL A 52 -2.990 5.605 -5.128 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.858 3.587 -5.256 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.098 3.657 -3.147 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.517 3.207 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.151 4.707 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.573 3.228 -4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.906 1.333 -3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.895 1.276 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.368 1.470 -3.957 1.00 0.00 H new ATOM 820 N HIS A 53 -1.870 2.126 -7.032 1.00 0.00 N ATOM 821 CA HIS A 53 -2.353 1.410 -8.207 1.00 0.00 C ATOM 822 C HIS A 53 -2.831 0.010 -7.832 1.00 0.00 C ATOM 823 O HIS A 53 -2.214 -0.668 -7.011 1.00 0.00 O ATOM 824 CB HIS A 53 -1.251 1.319 -9.263 1.00 0.00 C ATOM 825 CG HIS A 53 -0.425 0.074 -9.162 1.00 0.00 C ATOM 826 ND1 HIS A 53 -0.955 -1.193 -9.283 1.00 0.00 N ATOM 827 CD2 HIS A 53 0.902 -0.093 -8.950 1.00 0.00 C ATOM 828 CE1 HIS A 53 0.010 -2.086 -9.149 1.00 0.00 C ATOM 829 NE2 HIS A 53 1.146 -1.444 -8.947 1.00 0.00 N ATOM 0 H HIS A 53 -0.990 1.774 -6.656 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.196 1.965 -8.619 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -1.704 1.365 -10.253 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.598 2.187 -9.170 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -1.938 -1.408 -9.450 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.632 0.690 -8.810 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.110 -3.158 -9.197 1.00 0.00 H new ATOM 1005 N GLU A 63 -5.618 5.034 -8.344 1.00 0.00 N ATOM 1006 CA GLU A 63 -6.410 6.058 -7.672 1.00 0.00 C ATOM 1007 C GLU A 63 -5.752 6.481 -6.361 1.00 0.00 C ATOM 1008 O GLU A 63 -5.249 5.647 -5.610 1.00 0.00 O ATOM 1009 CB GLU A 63 -7.825 5.543 -7.402 1.00 0.00 C ATOM 1010 CG GLU A 63 -8.560 6.319 -6.321 1.00 0.00 C ATOM 1011 CD GLU A 63 -10.049 6.036 -6.310 1.00 0.00 C ATOM 1012 OE1 GLU A 63 -10.740 6.452 -7.263 1.00 0.00 O ATOM 1013 OE2 GLU A 63 -10.524 5.396 -5.347 1.00 0.00 O ATOM 0 HA GLU A 63 -6.466 6.927 -8.328 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -8.402 5.589 -8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -7.771 4.494 -7.111 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -8.139 6.067 -5.348 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.398 7.386 -6.471 1.00 0.00 H new ATOM 1020 N TRP A 64 -5.761 7.783 -6.096 1.00 0.00 N ATOM 1021 CA TRP A 64 -5.165 8.318 -4.877 1.00 0.00 C ATOM 1022 C TRP A 64 -5.982 7.921 -3.652 1.00 0.00 C ATOM 1023 O TRP A 64 -7.190 8.153 -3.599 1.00 0.00 O ATOM 1024 CB TRP A 64 -5.060 9.841 -4.963 1.00 0.00 C ATOM 1025 CG TRP A 64 -4.080 10.312 -5.995 1.00 0.00 C ATOM 1026 CD1 TRP A 64 -4.303 10.448 -7.335 1.00 0.00 C ATOM 1027 CD2 TRP A 64 -2.722 10.705 -5.770 1.00 0.00 C ATOM 1028 NE1 TRP A 64 -3.166 10.903 -7.958 1.00 0.00 N ATOM 1029 CE2 TRP A 64 -2.181 11.070 -7.019 1.00 0.00 C ATOM 1030 CE3 TRP A 64 -1.910 10.788 -4.636 1.00 0.00 C ATOM 1031 CZ2 TRP A 64 -0.868 11.507 -7.163 1.00 0.00 C ATOM 1032 CZ3 TRP A 64 -0.606 11.222 -4.780 1.00 0.00 C ATOM 1033 CH2 TRP A 64 -0.095 11.578 -6.035 1.00 0.00 C ATOM 0 H TRP A 64 -6.174 8.487 -6.708 1.00 0.00 H new ATOM 0 HA TRP A 64 -4.165 7.897 -4.776 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -6.043 10.253 -5.191 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -4.768 10.233 -3.989 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -5.236 10.230 -7.833 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -3.070 11.087 -8.957 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.295 10.518 -3.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -0.473 11.780 -8.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 0.030 11.288 -3.910 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.928 11.915 -6.114 1.00 0.00 H new ATOM 1044 N ILE A 65 -5.315 7.322 -2.671 1.00 0.00 N ATOM 1045 CA ILE A 65 -5.980 6.894 -1.447 1.00 0.00 C ATOM 1046 C ILE A 65 -5.292 7.474 -0.216 1.00 0.00 C ATOM 1047 O ILE A 65 -4.131 7.171 0.059 1.00 0.00 O ATOM 1048 CB ILE A 65 -6.010 5.359 -1.329 1.00 0.00 C ATOM 1049 CG1 ILE A 65 -6.740 4.747 -2.527 1.00 0.00 C ATOM 1050 CG2 ILE A 65 -6.675 4.940 -0.026 1.00 0.00 C ATOM 1051 CD1 ILE A 65 -6.812 3.237 -2.484 1.00 0.00 C ATOM 0 H ILE A 65 -4.315 7.122 -2.700 1.00 0.00 H new ATOM 0 HA ILE A 65 -7.003 7.266 -1.498 1.00 0.00 H new ATOM 0 HB ILE A 65 -4.984 4.990 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -7.752 5.150 -2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -6.236 5.053 -3.444 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -6.688 3.852 0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -6.116 5.350 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.697 5.318 -0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.343 2.873 -3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -5.803 2.825 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.342 2.923 -1.585 1.00 0.00 H new ATOM 1063 N TYR A 66 -6.016 8.308 0.522 1.00 0.00 N ATOM 1064 CA TYR A 66 -5.475 8.931 1.724 1.00 0.00 C ATOM 1065 C TYR A 66 -4.713 7.915 2.569 1.00 0.00 C ATOM 1066 O TYR A 66 -5.283 6.930 3.039 1.00 0.00 O ATOM 1067 CB TYR A 66 -6.600 9.557 2.550 1.00 0.00 C ATOM 1068 CG TYR A 66 -7.254 10.745 1.881 1.00 0.00 C ATOM 1069 CD1 TYR A 66 -6.487 11.764 1.328 1.00 0.00 C ATOM 1070 CD2 TYR A 66 -8.637 10.850 1.803 1.00 0.00 C ATOM 1071 CE1 TYR A 66 -7.080 12.852 0.717 1.00 0.00 C ATOM 1072 CE2 TYR A 66 -9.238 11.933 1.192 1.00 0.00 C ATOM 1073 CZ TYR A 66 -8.455 12.932 0.651 1.00 0.00 C ATOM 1074 OH TYR A 66 -9.050 14.014 0.043 1.00 0.00 O ATOM 0 H TYR A 66 -6.979 8.568 0.309 1.00 0.00 H new ATOM 0 HA TYR A 66 -4.781 9.713 1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -7.358 8.800 2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -6.201 9.869 3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -5.410 11.704 1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -9.253 10.071 2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -6.470 13.636 0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.315 11.998 1.138 1.00 0.00 H new ATOM 0 HH TYR A 66 -10.024 13.916 0.081 1.00 0.00 H new ATOM 1084 N TRP A 67 -3.422 8.162 2.759 1.00 0.00 N ATOM 1085 CA TRP A 67 -2.581 7.270 3.548 1.00 0.00 C ATOM 1086 C TRP A 67 -3.078 7.185 4.987 1.00 0.00 C ATOM 1087 O TRP A 67 -2.594 6.369 5.773 1.00 0.00 O ATOM 1088 CB TRP A 67 -1.129 7.750 3.524 1.00 0.00 C ATOM 1089 CG TRP A 67 -0.969 9.178 3.952 1.00 0.00 C ATOM 1090 CD1 TRP A 67 -1.967 10.075 4.204 1.00 0.00 C ATOM 1091 CD2 TRP A 67 0.263 9.872 4.175 1.00 0.00 C ATOM 1092 NE1 TRP A 67 -1.430 11.285 4.571 1.00 0.00 N ATOM 1093 CE2 TRP A 67 -0.064 11.187 4.562 1.00 0.00 C ATOM 1094 CE3 TRP A 67 1.610 9.511 4.089 1.00 0.00 C ATOM 1095 CZ2 TRP A 67 0.908 12.138 4.859 1.00 0.00 C ATOM 1096 CZ3 TRP A 67 2.574 10.457 4.384 1.00 0.00 C ATOM 1097 CH2 TRP A 67 2.219 11.758 4.766 1.00 0.00 C ATOM 0 H TRP A 67 -2.935 8.973 2.377 1.00 0.00 H new ATOM 0 HA TRP A 67 -2.634 6.275 3.106 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.532 7.113 4.177 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -0.732 7.634 2.516 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -3.023 9.864 4.126 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.962 12.121 4.811 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.893 8.510 3.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 0.637 13.141 5.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 3.618 10.189 4.319 1.00 0.00 H new ATOM 0 HH2 TRP A 67 2.995 12.474 4.991 1.00 0.00 H new ATOM 1108 N ASP A 68 -4.045 8.030 5.325 1.00 0.00 N ATOM 1109 CA ASP A 68 -4.608 8.049 6.670 1.00 0.00 C ATOM 1110 C ASP A 68 -6.020 7.474 6.676 1.00 0.00 C ATOM 1111 O ASP A 68 -6.802 7.730 7.592 1.00 0.00 O ATOM 1112 CB ASP A 68 -4.622 9.476 7.220 1.00 0.00 C ATOM 1113 CG ASP A 68 -5.307 9.569 8.570 1.00 0.00 C ATOM 1114 OD1 ASP A 68 -5.051 8.697 9.427 1.00 0.00 O ATOM 1115 OD2 ASP A 68 -6.097 10.515 8.770 1.00 0.00 O ATOM 0 H ASP A 68 -4.456 8.711 4.686 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.980 7.428 7.309 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -3.598 9.838 7.310 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.130 10.130 6.512 1.00 0.00 H new ATOM 1120 N SER A 69 -6.341 6.696 5.648 1.00 0.00 N ATOM 1121 CA SER A 69 -7.662 6.088 5.532 1.00 0.00 C ATOM 1122 C SER A 69 -7.768 4.846 6.412 1.00 0.00 C ATOM 1123 O SER A 69 -8.849 4.497 6.883 1.00 0.00 O ATOM 1124 CB SER A 69 -7.951 5.721 4.075 1.00 0.00 C ATOM 1125 OG SER A 69 -9.343 5.745 3.810 1.00 0.00 O ATOM 0 H SER A 69 -5.705 6.471 4.883 1.00 0.00 H new ATOM 0 HA SER A 69 -8.401 6.815 5.870 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.439 6.419 3.412 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.554 4.729 3.861 1.00 0.00 H new ATOM 0 HG SER A 69 -9.491 5.876 2.850 1.00 0.00 H new ATOM 1131 N ASN A 70 -6.636 4.184 6.628 1.00 0.00 N ATOM 1132 CA ASN A 70 -6.600 2.980 7.450 1.00 0.00 C ATOM 1133 C ASN A 70 -7.338 1.832 6.768 1.00 0.00 C ATOM 1134 O ASN A 70 -7.927 0.978 7.430 1.00 0.00 O ATOM 1135 CB ASN A 70 -7.220 3.256 8.822 1.00 0.00 C ATOM 1136 CG ASN A 70 -6.646 4.497 9.477 1.00 0.00 C ATOM 1137 OD1 ASN A 70 -5.431 4.626 9.628 1.00 0.00 O ATOM 1138 ND2 ASN A 70 -7.519 5.416 9.871 1.00 0.00 N ATOM 0 H ASN A 70 -5.732 4.461 6.245 1.00 0.00 H new ATOM 0 HA ASN A 70 -5.557 2.691 7.581 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -8.298 3.372 8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.055 2.396 9.472 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -7.191 6.272 10.319 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -8.517 5.267 9.725 1.00 0.00 H new ATOM 1145 N ARG A 71 -7.300 1.819 5.439 1.00 0.00 N ATOM 1146 CA ARG A 71 -7.965 0.777 4.666 1.00 0.00 C ATOM 1147 C ARG A 71 -6.946 -0.089 3.931 1.00 0.00 C ATOM 1148 O ARG A 71 -7.281 -0.776 2.965 1.00 0.00 O ATOM 1149 CB ARG A 71 -8.939 1.399 3.664 1.00 0.00 C ATOM 1150 CG ARG A 71 -9.948 2.342 4.300 1.00 0.00 C ATOM 1151 CD ARG A 71 -10.628 3.215 3.257 1.00 0.00 C ATOM 1152 NE ARG A 71 -11.594 4.132 3.857 1.00 0.00 N ATOM 1153 CZ ARG A 71 -12.583 4.704 3.179 1.00 0.00 C ATOM 1154 NH1 ARG A 71 -12.736 4.455 1.886 1.00 0.00 N ATOM 1155 NH2 ARG A 71 -13.421 5.527 3.795 1.00 0.00 N ATOM 0 H ARG A 71 -6.816 2.518 4.876 1.00 0.00 H new ATOM 0 HA ARG A 71 -8.521 0.145 5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -8.372 1.943 2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -9.474 0.602 3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -10.699 1.764 4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -9.446 2.973 5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -9.874 3.786 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -11.134 2.582 2.528 1.00 0.00 H new ATOM 0 HE ARG A 71 -11.504 4.345 4.851 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -12.093 3.823 1.409 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -13.496 4.896 1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -13.306 5.721 4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -14.180 5.966 3.274 1.00 0.00 H new ATOM 1169 N LEU A 72 -5.702 -0.051 4.395 1.00 0.00 N ATOM 1170 CA LEU A 72 -4.633 -0.831 3.781 1.00 0.00 C ATOM 1171 C LEU A 72 -4.037 -1.818 4.780 1.00 0.00 C ATOM 1172 O LEU A 72 -3.988 -1.548 5.981 1.00 0.00 O ATOM 1173 CB LEU A 72 -3.539 0.096 3.248 1.00 0.00 C ATOM 1174 CG LEU A 72 -4.018 1.388 2.586 1.00 0.00 C ATOM 1175 CD1 LEU A 72 -2.991 2.494 2.769 1.00 0.00 C ATOM 1176 CD2 LEU A 72 -4.300 1.158 1.108 1.00 0.00 C ATOM 0 H LEU A 72 -5.409 0.511 5.194 1.00 0.00 H new ATOM 0 HA LEU A 72 -5.059 -1.395 2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -2.878 0.358 4.074 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.941 -0.459 2.525 1.00 0.00 H new ATOM 0 HG LEU A 72 -4.945 1.698 3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -3.349 3.406 2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.839 2.677 3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.047 2.193 2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.640 2.089 0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -3.389 0.823 0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -5.073 0.397 0.999 1.00 0.00 H new ATOM 1188 N ARG A 73 -3.582 -2.961 4.277 1.00 0.00 N ATOM 1189 CA ARG A 73 -2.988 -3.987 5.125 1.00 0.00 C ATOM 1190 C ARG A 73 -1.583 -4.341 4.646 1.00 0.00 C ATOM 1191 O ARG A 73 -1.247 -4.199 3.471 1.00 0.00 O ATOM 1192 CB ARG A 73 -3.866 -5.240 5.137 1.00 0.00 C ATOM 1193 CG ARG A 73 -4.116 -5.821 3.755 1.00 0.00 C ATOM 1194 CD ARG A 73 -5.155 -6.931 3.797 1.00 0.00 C ATOM 1195 NE ARG A 73 -4.586 -8.197 4.250 1.00 0.00 N ATOM 1196 CZ ARG A 73 -4.448 -8.525 5.530 1.00 0.00 C ATOM 1197 NH1 ARG A 73 -4.837 -7.684 6.479 1.00 0.00 N ATOM 1198 NH2 ARG A 73 -3.921 -9.696 5.863 1.00 0.00 N ATOM 0 H ARG A 73 -3.614 -3.200 3.286 1.00 0.00 H new ATOM 0 HA ARG A 73 -2.919 -3.591 6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -3.393 -5.999 5.761 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -4.823 -4.998 5.599 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -4.452 -5.032 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -3.183 -6.210 3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -5.969 -6.641 4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -5.586 -7.062 2.804 1.00 0.00 H new ATOM 0 HE ARG A 73 -4.277 -8.866 3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -5.243 -6.783 6.227 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -4.730 -7.938 7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -3.621 -10.346 5.136 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -3.816 -9.947 6.846 1.00 0.00 H new ATOM 1212 N PRO A 74 -0.743 -4.814 5.578 1.00 0.00 N ATOM 1213 CA PRO A 74 0.639 -5.199 5.275 1.00 0.00 C ATOM 1214 C PRO A 74 0.716 -6.462 4.425 1.00 0.00 C ATOM 1215 O PRO A 74 0.634 -7.577 4.941 1.00 0.00 O ATOM 1216 CB PRO A 74 1.249 -5.447 6.657 1.00 0.00 C ATOM 1217 CG PRO A 74 0.091 -5.800 7.525 1.00 0.00 C ATOM 1218 CD PRO A 74 -1.076 -5.010 6.999 1.00 0.00 C ATOM 0 HA PRO A 74 1.157 -4.435 4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.982 -6.253 6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 74 1.765 -4.561 7.027 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -0.113 -6.870 7.487 1.00 0.00 H new ATOM 0 HG3 PRO A 74 0.294 -5.551 8.567 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -2.015 -5.551 7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -1.186 -4.059 7.521 1.00 0.00 H new ATOM 1226 N LEU A 75 0.875 -6.281 3.118 1.00 0.00 N ATOM 1227 CA LEU A 75 0.964 -7.406 2.195 1.00 0.00 C ATOM 1228 C LEU A 75 2.114 -8.334 2.576 1.00 0.00 C ATOM 1229 O LEU A 75 3.104 -7.900 3.163 1.00 0.00 O ATOM 1230 CB LEU A 75 1.153 -6.903 0.763 1.00 0.00 C ATOM 1231 CG LEU A 75 1.482 -7.967 -0.285 1.00 0.00 C ATOM 1232 CD1 LEU A 75 0.210 -8.635 -0.786 1.00 0.00 C ATOM 1233 CD2 LEU A 75 2.256 -7.354 -1.443 1.00 0.00 C ATOM 0 H LEU A 75 0.945 -5.365 2.674 1.00 0.00 H new ATOM 0 HA LEU A 75 0.032 -7.968 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 75 0.242 -6.390 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 75 1.952 -6.162 0.762 1.00 0.00 H new ATOM 0 HG LEU A 75 2.108 -8.728 0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.464 -9.389 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -0.305 -9.109 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.442 -7.886 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.481 -8.126 -2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.656 -6.573 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.186 -6.924 -1.072 1.00 0.00 H new