USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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 20 MET CE :methyl -166:sc= -5.1! (180deg=-4.4!) USER MOD Set 1.2: A 48 GLN : amide:sc= -2.64 K(o=-7.7,f=-8.6) USER MOD Single : A 13 SER OG : rot -160:sc= -3.36! USER MOD Single : A 15 SER OG : rot 180:sc= 0.0394 USER MOD Single : A 16 GLN : amide:sc= -0.796 K(o=-0.8,f=-3.7!) USER MOD Single : A 17 MET CE :methyl 172:sc= -10.3! (180deg=-11.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -149:sc= -7.59! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.549 X(o=-0.55,f=-0.95) USER MOD Single : A 38 TYR OH : rot 180:sc= -2.2! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.812 4.579 2.150 1.00 0.00 N ATOM 125 CA LEU A 10 5.942 4.083 1.047 1.00 0.00 C ATOM 126 C LEU A 10 6.588 2.842 0.433 1.00 0.00 C ATOM 127 O LEU A 10 5.922 1.892 0.077 1.00 0.00 O ATOM 128 CB LEU A 10 5.881 5.229 0.027 1.00 0.00 C ATOM 129 CG LEU A 10 5.576 4.677 -1.369 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.872 5.750 -2.201 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.884 4.277 -2.055 1.00 0.00 C ATOM 0 HA LEU A 10 4.943 3.807 1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.113 5.945 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.829 5.766 0.015 1.00 0.00 H new ATOM 0 HG LEU A 10 4.929 3.804 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.655 5.356 -3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.940 6.036 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.518 6.623 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.668 3.884 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.531 5.150 -2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.386 3.512 -1.463 1.00 0.00 H new ATOM 143 N ILE A 11 7.888 2.847 0.318 1.00 0.00 N ATOM 144 CA ILE A 11 8.593 1.676 -0.259 1.00 0.00 C ATOM 145 C ILE A 11 8.486 0.491 0.705 1.00 0.00 C ATOM 146 O ILE A 11 8.121 -0.601 0.318 1.00 0.00 O ATOM 147 CB ILE A 11 10.045 2.157 -0.443 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.302 2.421 -1.929 1.00 0.00 C ATOM 149 CG2 ILE A 11 11.041 1.106 0.058 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.275 1.097 -2.695 1.00 0.00 C ATOM 0 H ILE A 11 8.492 3.618 0.602 1.00 0.00 H new ATOM 0 HA ILE A 11 8.175 1.331 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 11 10.183 3.070 0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.545 3.098 -2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.267 2.910 -2.061 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.058 1.472 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.868 0.917 1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.907 0.181 -0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.458 1.285 -3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.048 0.435 -2.305 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.299 0.626 -2.574 1.00 0.00 H new ATOM 162 N GLU A 12 8.791 0.697 1.959 1.00 0.00 N ATOM 163 CA GLU A 12 8.690 -0.425 2.926 1.00 0.00 C ATOM 164 C GLU A 12 7.372 -1.159 2.711 1.00 0.00 C ATOM 165 O GLU A 12 7.349 -2.293 2.274 1.00 0.00 O ATOM 166 CB GLU A 12 8.735 0.217 4.301 1.00 0.00 C ATOM 167 CG GLU A 12 9.973 -0.273 5.055 1.00 0.00 C ATOM 168 CD GLU A 12 9.754 -0.105 6.560 1.00 0.00 C ATOM 169 OE1 GLU A 12 9.000 0.778 6.934 1.00 0.00 O ATOM 170 OE2 GLU A 12 10.343 -0.863 7.312 1.00 0.00 O ATOM 0 H GLU A 12 9.103 1.587 2.349 1.00 0.00 H new ATOM 0 HA GLU A 12 9.492 -1.154 2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.760 1.303 4.206 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.833 -0.033 4.860 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.165 -1.320 4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.851 0.291 4.739 1.00 0.00 H new ATOM 177 N SER A 13 6.269 -0.521 2.988 1.00 0.00 N ATOM 178 CA SER A 13 4.976 -1.187 2.765 1.00 0.00 C ATOM 179 C SER A 13 4.971 -1.763 1.352 1.00 0.00 C ATOM 180 O SER A 13 4.576 -2.890 1.130 1.00 0.00 O ATOM 181 CB SER A 13 3.946 -0.075 2.923 1.00 0.00 C ATOM 182 OG SER A 13 3.658 0.111 4.303 1.00 0.00 O ATOM 0 H SER A 13 6.217 0.428 3.357 1.00 0.00 H new ATOM 0 HA SER A 13 4.772 -2.010 3.451 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.326 0.851 2.492 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.035 -0.329 2.381 1.00 0.00 H new ATOM 0 HG SER A 13 2.800 0.574 4.399 1.00 0.00 H new ATOM 188 N LEU A 14 5.438 -1.005 0.391 1.00 0.00 N ATOM 189 CA LEU A 14 5.487 -1.534 -1.000 1.00 0.00 C ATOM 190 C LEU A 14 6.162 -2.904 -0.998 1.00 0.00 C ATOM 191 O LEU A 14 5.770 -3.798 -1.722 1.00 0.00 O ATOM 192 CB LEU A 14 6.323 -0.526 -1.790 1.00 0.00 C ATOM 193 CG LEU A 14 5.564 -0.104 -3.049 1.00 0.00 C ATOM 194 CD1 LEU A 14 5.073 -1.349 -3.790 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.365 0.760 -2.656 1.00 0.00 C ATOM 0 H LEU A 14 5.783 -0.053 0.511 1.00 0.00 H new ATOM 0 HA LEU A 14 4.495 -1.656 -1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.537 0.347 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.282 -0.967 -2.062 1.00 0.00 H new ATOM 0 HG LEU A 14 6.227 0.468 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.532 -1.049 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.927 -1.966 -4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.410 -1.921 -3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.824 1.061 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.702 0.188 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.714 1.647 -2.128 1.00 0.00 H new ATOM 207 N SER A 15 7.172 -3.082 -0.189 1.00 0.00 N ATOM 208 CA SER A 15 7.853 -4.398 -0.153 1.00 0.00 C ATOM 209 C SER A 15 6.871 -5.480 0.294 1.00 0.00 C ATOM 210 O SER A 15 6.696 -6.482 -0.368 1.00 0.00 O ATOM 211 CB SER A 15 8.984 -4.236 0.862 1.00 0.00 C ATOM 212 OG SER A 15 9.592 -2.963 0.690 1.00 0.00 O ATOM 0 H SER A 15 7.549 -2.375 0.443 1.00 0.00 H new ATOM 0 HA SER A 15 8.232 -4.697 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.595 -4.332 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.723 -5.026 0.729 1.00 0.00 H new ATOM 0 HG SER A 15 10.317 -2.856 1.341 1.00 0.00 H new ATOM 218 N GLN A 16 6.227 -5.286 1.411 1.00 0.00 N ATOM 219 CA GLN A 16 5.264 -6.298 1.890 1.00 0.00 C ATOM 220 C GLN A 16 4.120 -6.446 0.885 1.00 0.00 C ATOM 221 O GLN A 16 3.467 -7.468 0.821 1.00 0.00 O ATOM 222 CB GLN A 16 4.782 -5.760 3.242 1.00 0.00 C ATOM 223 CG GLN A 16 3.561 -4.852 3.057 1.00 0.00 C ATOM 224 CD GLN A 16 2.286 -5.644 3.354 1.00 0.00 C ATOM 225 OE1 GLN A 16 1.455 -5.828 2.487 1.00 0.00 O ATOM 226 NE2 GLN A 16 2.095 -6.124 4.552 1.00 0.00 N ATOM 0 H GLN A 16 6.331 -4.466 2.009 1.00 0.00 H new ATOM 0 HA GLN A 16 5.698 -7.292 1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.528 -6.591 3.900 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.585 -5.204 3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.630 -3.991 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.533 -4.466 2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.792 -5.970 5.280 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.248 -6.653 4.760 1.00 0.00 H new ATOM 235 N MET A 17 3.881 -5.441 0.090 1.00 0.00 N ATOM 236 CA MET A 17 2.799 -5.536 -0.909 1.00 0.00 C ATOM 237 C MET A 17 3.299 -6.330 -2.116 1.00 0.00 C ATOM 238 O MET A 17 2.528 -6.848 -2.899 1.00 0.00 O ATOM 239 CB MET A 17 2.514 -4.090 -1.292 1.00 0.00 C ATOM 240 CG MET A 17 1.922 -3.344 -0.102 1.00 0.00 C ATOM 241 SD MET A 17 2.328 -1.585 -0.236 1.00 0.00 S ATOM 242 CE MET A 17 0.914 -1.100 -1.254 1.00 0.00 C ATOM 0 H MET A 17 4.393 -4.559 0.094 1.00 0.00 H new ATOM 0 HA MET A 17 1.907 -6.041 -0.537 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.433 -3.603 -1.617 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.822 -4.057 -2.133 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.841 -3.478 -0.075 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.317 -3.750 0.829 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.885 -0.014 -1.343 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.010 -1.543 -2.245 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.007 -1.450 -0.788 1.00 0.00 H new ATOM 252 N LEU A 18 4.595 -6.432 -2.266 1.00 0.00 N ATOM 253 CA LEU A 18 5.154 -7.194 -3.415 1.00 0.00 C ATOM 254 C LEU A 18 5.175 -8.685 -3.090 1.00 0.00 C ATOM 255 O LEU A 18 5.268 -9.523 -3.965 1.00 0.00 O ATOM 256 CB LEU A 18 6.575 -6.659 -3.596 1.00 0.00 C ATOM 257 CG LEU A 18 7.123 -7.106 -4.951 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.495 -5.877 -5.782 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.369 -7.969 -4.736 1.00 0.00 C ATOM 0 H LEU A 18 5.287 -6.019 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 18 4.561 -7.074 -4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.575 -5.571 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.217 -7.025 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 18 6.364 -7.685 -5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.886 -6.196 -6.748 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.610 -5.259 -5.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.255 -5.299 -5.256 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.761 -8.289 -5.701 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.127 -7.389 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.107 -8.845 -4.143 1.00 0.00 H new ATOM 271 N SER A 19 5.085 -9.021 -1.836 1.00 0.00 N ATOM 272 CA SER A 19 5.094 -10.461 -1.452 1.00 0.00 C ATOM 273 C SER A 19 3.763 -10.840 -0.799 1.00 0.00 C ATOM 274 O SER A 19 3.728 -11.479 0.234 1.00 0.00 O ATOM 275 CB SER A 19 6.241 -10.596 -0.451 1.00 0.00 C ATOM 276 OG SER A 19 7.136 -11.605 -0.898 1.00 0.00 O ATOM 0 H SER A 19 5.006 -8.364 -1.060 1.00 0.00 H new ATOM 0 HA SER A 19 5.225 -11.118 -2.312 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.766 -9.646 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.851 -10.850 0.535 1.00 0.00 H new ATOM 0 HG SER A 19 7.874 -11.694 -0.260 1.00 0.00 H new ATOM 282 N MET A 20 2.663 -10.442 -1.384 1.00 0.00 N ATOM 283 CA MET A 20 1.343 -10.778 -0.774 1.00 0.00 C ATOM 284 C MET A 20 0.335 -11.258 -1.822 1.00 0.00 C ATOM 285 O MET A 20 -0.597 -11.975 -1.516 1.00 0.00 O ATOM 286 CB MET A 20 0.874 -9.479 -0.130 1.00 0.00 C ATOM 287 CG MET A 20 -0.188 -9.770 0.934 1.00 0.00 C ATOM 288 SD MET A 20 0.465 -10.941 2.154 1.00 0.00 S ATOM 289 CE MET A 20 -0.266 -10.180 3.623 1.00 0.00 C ATOM 0 H MET A 20 2.621 -9.904 -2.250 1.00 0.00 H new ATOM 0 HA MET A 20 1.430 -11.595 -0.057 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.721 -8.962 0.322 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.465 -8.814 -0.891 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.484 -8.844 1.428 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.082 -10.181 0.465 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.204 -10.589 4.517 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.108 -9.102 3.591 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.335 -10.389 3.647 1.00 0.00 H new ATOM 299 N GLY A 21 0.490 -10.848 -3.043 1.00 0.00 N ATOM 300 CA GLY A 21 -0.473 -11.250 -4.093 1.00 0.00 C ATOM 301 C GLY A 21 -1.378 -10.060 -4.317 1.00 0.00 C ATOM 302 O GLY A 21 -2.575 -10.170 -4.491 1.00 0.00 O ATOM 0 H GLY A 21 1.250 -10.246 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.045 -11.523 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.047 -12.122 -3.780 1.00 0.00 H new ATOM 306 N PHE A 22 -0.788 -8.915 -4.238 1.00 0.00 N ATOM 307 CA PHE A 22 -1.542 -7.654 -4.360 1.00 0.00 C ATOM 308 C PHE A 22 -1.674 -7.162 -5.793 1.00 0.00 C ATOM 309 O PHE A 22 -0.711 -6.963 -6.507 1.00 0.00 O ATOM 310 CB PHE A 22 -0.725 -6.691 -3.517 1.00 0.00 C ATOM 311 CG PHE A 22 -1.159 -6.820 -2.077 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.904 -7.937 -1.666 1.00 0.00 C ATOM 313 CD2 PHE A 22 -0.836 -5.823 -1.157 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.323 -8.052 -0.344 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.261 -5.934 0.171 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.007 -7.052 0.575 1.00 0.00 C ATOM 0 H PHE A 22 0.214 -8.797 -4.090 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.576 -7.764 -4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.338 -6.913 -3.613 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.869 -5.668 -3.865 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.153 -8.710 -2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.258 -4.966 -1.470 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.892 -8.915 -0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.016 -5.161 0.884 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.337 -7.138 1.600 1.00 0.00 H new ATOM 326 N SER A 23 -2.891 -6.952 -6.189 1.00 0.00 N ATOM 327 CA SER A 23 -3.189 -6.450 -7.552 1.00 0.00 C ATOM 328 C SER A 23 -2.579 -5.061 -7.753 1.00 0.00 C ATOM 329 O SER A 23 -1.498 -4.767 -7.283 1.00 0.00 O ATOM 330 CB SER A 23 -4.712 -6.351 -7.588 1.00 0.00 C ATOM 331 OG SER A 23 -5.184 -6.782 -8.858 1.00 0.00 O ATOM 0 H SER A 23 -3.715 -7.112 -5.609 1.00 0.00 H new ATOM 0 HA SER A 23 -2.783 -7.096 -8.331 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.146 -6.965 -6.799 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.025 -5.324 -7.401 1.00 0.00 H new ATOM 0 HG SER A 23 -6.162 -6.721 -8.882 1.00 0.00 H new ATOM 337 N ASP A 24 -3.278 -4.201 -8.444 1.00 0.00 N ATOM 338 CA ASP A 24 -2.765 -2.824 -8.676 1.00 0.00 C ATOM 339 C ASP A 24 -3.876 -1.956 -9.270 1.00 0.00 C ATOM 340 O ASP A 24 -3.623 -1.039 -10.022 1.00 0.00 O ATOM 341 CB ASP A 24 -1.616 -2.987 -9.667 1.00 0.00 C ATOM 342 CG ASP A 24 -0.586 -1.880 -9.441 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.850 -1.010 -8.628 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.449 -1.919 -10.087 1.00 0.00 O ATOM 0 H ASP A 24 -4.189 -4.397 -8.860 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.434 -2.340 -7.758 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.149 -3.964 -9.541 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.994 -2.944 -10.688 1.00 0.00 H new ATOM 349 N GLU A 25 -5.108 -2.241 -8.936 1.00 0.00 N ATOM 350 CA GLU A 25 -6.233 -1.427 -9.480 1.00 0.00 C ATOM 351 C GLU A 25 -5.869 0.055 -9.413 1.00 0.00 C ATOM 352 O GLU A 25 -5.293 0.514 -8.447 1.00 0.00 O ATOM 353 CB GLU A 25 -7.424 -1.730 -8.569 1.00 0.00 C ATOM 354 CG GLU A 25 -8.676 -1.047 -9.122 1.00 0.00 C ATOM 355 CD GLU A 25 -8.942 -1.543 -10.545 1.00 0.00 C ATOM 356 OE1 GLU A 25 -8.361 -2.549 -10.918 1.00 0.00 O ATOM 357 OE2 GLU A 25 -9.722 -0.910 -11.236 1.00 0.00 O ATOM 0 H GLU A 25 -5.382 -3.000 -8.312 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.455 -1.662 -10.521 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.582 -2.807 -8.505 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.221 -1.377 -7.558 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -9.533 -1.263 -8.484 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.543 0.035 -9.122 1.00 0.00 H new ATOM 364 N GLY A 26 -6.183 0.808 -10.432 1.00 0.00 N ATOM 365 CA GLY A 26 -5.827 2.253 -10.408 1.00 0.00 C ATOM 366 C GLY A 26 -4.379 2.389 -9.939 1.00 0.00 C ATOM 367 O GLY A 26 -3.983 3.392 -9.381 1.00 0.00 O ATOM 0 H GLY A 26 -6.666 0.488 -11.272 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.946 2.689 -11.400 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.494 2.796 -9.739 1.00 0.00 H new ATOM 371 N GLY A 27 -3.589 1.372 -10.161 1.00 0.00 N ATOM 372 CA GLY A 27 -2.167 1.412 -9.734 1.00 0.00 C ATOM 373 C GLY A 27 -2.079 1.828 -8.265 1.00 0.00 C ATOM 374 O GLY A 27 -1.422 2.793 -7.928 1.00 0.00 O ATOM 0 H GLY A 27 -3.874 0.509 -10.624 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.709 0.433 -9.872 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.611 2.115 -10.354 1.00 0.00 H new ATOM 378 N TRP A 28 -2.737 1.119 -7.382 1.00 0.00 N ATOM 379 CA TRP A 28 -2.679 1.500 -5.953 1.00 0.00 C ATOM 380 C TRP A 28 -1.463 0.884 -5.268 1.00 0.00 C ATOM 381 O TRP A 28 -1.007 1.382 -4.259 1.00 0.00 O ATOM 382 CB TRP A 28 -3.977 0.978 -5.343 1.00 0.00 C ATOM 383 CG TRP A 28 -4.020 -0.512 -5.324 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.858 -1.264 -6.056 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.250 -1.433 -4.524 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.631 -2.600 -5.772 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.651 -2.751 -4.831 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.249 -1.257 -3.580 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.079 -3.850 -4.215 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.674 -2.347 -2.955 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.084 -3.647 -3.265 1.00 0.00 C ATOM 0 H TRP A 28 -3.306 0.300 -7.594 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.580 2.578 -5.827 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.079 1.358 -4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.825 1.359 -5.912 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.591 -0.887 -6.754 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.132 -3.374 -6.210 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.916 -0.260 -3.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.400 -4.850 -4.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.899 -2.193 -2.219 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.629 -4.491 -2.768 1.00 0.00 H new ATOM 402 N LEU A 29 -0.920 -0.181 -5.785 1.00 0.00 N ATOM 403 CA LEU A 29 0.269 -0.766 -5.114 1.00 0.00 C ATOM 404 C LEU A 29 1.260 0.359 -4.813 1.00 0.00 C ATOM 405 O LEU A 29 1.996 0.318 -3.847 1.00 0.00 O ATOM 406 CB LEU A 29 0.837 -1.790 -6.100 1.00 0.00 C ATOM 407 CG LEU A 29 0.644 -3.199 -5.527 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.450 -4.214 -6.333 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.127 -3.231 -4.081 1.00 0.00 C ATOM 0 H LEU A 29 -1.240 -0.663 -6.625 1.00 0.00 H new ATOM 0 HA LEU A 29 0.038 -1.252 -4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.334 -1.704 -7.063 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.895 -1.597 -6.275 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.415 -3.453 -5.578 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.303 -5.210 -5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.115 -4.203 -7.370 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.508 -3.955 -6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.990 -4.233 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.184 -2.966 -4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.553 -2.517 -3.490 1.00 0.00 H new ATOM 421 N THR A 30 1.250 1.384 -5.622 1.00 0.00 N ATOM 422 CA THR A 30 2.152 2.544 -5.380 1.00 0.00 C ATOM 423 C THR A 30 1.356 3.701 -4.758 1.00 0.00 C ATOM 424 O THR A 30 1.904 4.562 -4.098 1.00 0.00 O ATOM 425 CB THR A 30 2.680 2.937 -6.761 1.00 0.00 C ATOM 426 OG1 THR A 30 3.256 1.800 -7.388 1.00 0.00 O ATOM 427 CG2 THR A 30 3.738 4.032 -6.611 1.00 0.00 C ATOM 0 H THR A 30 0.652 1.467 -6.444 1.00 0.00 H new ATOM 0 HA THR A 30 2.963 2.303 -4.693 1.00 0.00 H new ATOM 0 HB THR A 30 1.858 3.310 -7.372 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.593 2.050 -8.274 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.114 4.312 -7.595 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.294 4.904 -6.131 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.561 3.661 -6.000 1.00 0.00 H new ATOM 435 N ARG A 31 0.065 3.731 -4.980 1.00 0.00 N ATOM 436 CA ARG A 31 -0.772 4.838 -4.422 1.00 0.00 C ATOM 437 C ARG A 31 -1.511 4.393 -3.155 1.00 0.00 C ATOM 438 O ARG A 31 -1.540 5.118 -2.181 1.00 0.00 O ATOM 439 CB ARG A 31 -1.771 5.172 -5.530 1.00 0.00 C ATOM 440 CG ARG A 31 -2.027 6.679 -5.550 1.00 0.00 C ATOM 441 CD ARG A 31 -1.417 7.285 -6.816 1.00 0.00 C ATOM 442 NE ARG A 31 -2.542 8.004 -7.477 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.354 7.356 -8.267 1.00 0.00 C ATOM 444 NH1 ARG A 31 -2.904 6.828 -9.374 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.613 7.234 -7.951 1.00 0.00 N ATOM 0 H ARG A 31 -0.446 3.036 -5.524 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.163 5.696 -4.135 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.382 4.846 -6.495 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.706 4.636 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.098 6.877 -5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.592 7.144 -4.666 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.601 7.966 -6.574 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.006 6.512 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.677 9.001 -7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.919 6.922 -9.620 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.538 6.321 -9.992 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.964 7.645 -7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.247 6.727 -8.569 1.00 0.00 H new ATOM 459 N LEU A 32 -2.117 3.220 -3.162 1.00 0.00 N ATOM 460 CA LEU A 32 -2.863 2.741 -1.949 1.00 0.00 C ATOM 461 C LEU A 32 -2.180 3.268 -0.687 1.00 0.00 C ATOM 462 O LEU A 32 -2.735 4.041 0.068 1.00 0.00 O ATOM 463 CB LEU A 32 -2.770 1.225 -1.959 1.00 0.00 C ATOM 464 CG LEU A 32 -3.450 0.666 -0.709 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.967 0.797 -0.852 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.080 -0.810 -0.543 1.00 0.00 C ATOM 0 H LEU A 32 -2.125 2.578 -3.954 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.897 3.085 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.247 0.826 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.726 0.914 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.117 1.225 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.452 0.399 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.232 1.848 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.300 0.238 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.565 -1.209 0.348 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.412 -1.369 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.999 -0.905 -0.441 1.00 0.00 H new ATOM 478 N LEU A 33 -0.949 2.870 -0.487 1.00 0.00 N ATOM 479 CA LEU A 33 -0.181 3.358 0.688 1.00 0.00 C ATOM 480 C LEU A 33 -0.410 4.856 0.825 1.00 0.00 C ATOM 481 O LEU A 33 -0.884 5.351 1.829 1.00 0.00 O ATOM 482 CB LEU A 33 1.280 3.098 0.312 1.00 0.00 C ATOM 483 CG LEU A 33 1.871 1.994 1.181 1.00 0.00 C ATOM 484 CD1 LEU A 33 0.899 0.816 1.240 1.00 0.00 C ATOM 485 CD2 LEU A 33 3.197 1.537 0.570 1.00 0.00 C ATOM 0 H LEU A 33 -0.444 2.224 -1.094 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.465 2.877 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.346 2.815 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.860 4.013 0.433 1.00 0.00 H new ATOM 0 HG LEU A 33 2.041 2.368 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.322 0.026 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.048 1.147 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.729 0.434 0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.628 0.747 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.022 1.158 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.887 2.380 0.526 1.00 0.00 H new ATOM 497 N GLN A 34 -0.066 5.568 -0.206 1.00 0.00 N ATOM 498 CA GLN A 34 -0.230 7.033 -0.219 1.00 0.00 C ATOM 499 C GLN A 34 -1.705 7.420 -0.056 1.00 0.00 C ATOM 500 O GLN A 34 -2.030 8.382 0.610 1.00 0.00 O ATOM 501 CB GLN A 34 0.291 7.424 -1.597 1.00 0.00 C ATOM 502 CG GLN A 34 1.776 7.773 -1.501 1.00 0.00 C ATOM 503 CD GLN A 34 2.063 9.033 -2.320 1.00 0.00 C ATOM 504 OE1 GLN A 34 2.034 10.130 -1.800 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.342 8.921 -3.591 1.00 0.00 N ATOM 0 H GLN A 34 0.332 5.180 -1.061 1.00 0.00 H new ATOM 0 HA GLN A 34 0.295 7.533 0.595 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.144 6.603 -2.299 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.270 8.276 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.055 7.933 -0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.379 6.943 -1.869 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.367 8.000 -4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.535 9.755 -4.146 1.00 0.00 H new ATOM 514 N THR A 35 -2.603 6.686 -0.662 1.00 0.00 N ATOM 515 CA THR A 35 -4.045 7.028 -0.540 1.00 0.00 C ATOM 516 C THR A 35 -4.513 6.874 0.910 1.00 0.00 C ATOM 517 O THR A 35 -5.444 7.526 1.343 1.00 0.00 O ATOM 518 CB THR A 35 -4.779 6.043 -1.446 1.00 0.00 C ATOM 519 OG1 THR A 35 -3.856 5.120 -2.001 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.481 6.807 -2.570 1.00 0.00 C ATOM 0 H THR A 35 -2.397 5.867 -1.234 1.00 0.00 H new ATOM 0 HA THR A 35 -4.239 8.061 -0.827 1.00 0.00 H new ATOM 0 HB THR A 35 -5.520 5.499 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.167 4.839 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.005 6.103 -3.217 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.197 7.508 -2.141 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.742 7.355 -3.154 1.00 0.00 H new ATOM 528 N LYS A 36 -3.882 6.017 1.665 1.00 0.00 N ATOM 529 CA LYS A 36 -4.306 5.827 3.082 1.00 0.00 C ATOM 530 C LYS A 36 -3.088 5.801 4.011 1.00 0.00 C ATOM 531 O LYS A 36 -2.968 4.950 4.871 1.00 0.00 O ATOM 532 CB LYS A 36 -5.033 4.483 3.099 1.00 0.00 C ATOM 533 CG LYS A 36 -6.318 4.588 2.276 1.00 0.00 C ATOM 534 CD LYS A 36 -7.003 3.221 2.221 1.00 0.00 C ATOM 535 CE LYS A 36 -8.418 3.333 2.789 1.00 0.00 C ATOM 536 NZ LYS A 36 -8.627 2.071 3.550 1.00 0.00 N ATOM 0 H LYS A 36 -3.095 5.442 1.364 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.943 6.639 3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.389 3.704 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.268 4.197 4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.988 5.324 2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.089 4.933 1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.041 2.863 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.428 2.492 2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.516 4.205 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.155 3.441 1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.578 2.073 3.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.534 1.259 2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.915 1.999 4.304 1.00 0.00 H new ATOM 550 N ASN A 37 -2.193 6.739 3.849 1.00 0.00 N ATOM 551 CA ASN A 37 -0.983 6.795 4.722 1.00 0.00 C ATOM 552 C ASN A 37 -0.455 5.389 5.030 1.00 0.00 C ATOM 553 O ASN A 37 -0.445 4.956 6.165 1.00 0.00 O ATOM 554 CB ASN A 37 -1.460 7.479 6.002 1.00 0.00 C ATOM 555 CG ASN A 37 -0.295 7.595 6.987 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.203 6.835 7.931 1.00 0.00 O ATOM 557 ND2 ASN A 37 0.606 8.522 6.807 1.00 0.00 N ATOM 0 H ASN A 37 -2.248 7.474 3.144 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.162 7.329 4.243 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.855 8.469 5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.273 6.908 6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.386 8.608 7.458 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.530 9.160 6.015 1.00 0.00 H new ATOM 564 N TYR A 38 -0.006 4.679 4.032 1.00 0.00 N ATOM 565 CA TYR A 38 0.532 3.309 4.276 1.00 0.00 C ATOM 566 C TYR A 38 -0.437 2.500 5.135 1.00 0.00 C ATOM 567 O TYR A 38 -0.109 2.048 6.213 1.00 0.00 O ATOM 568 CB TYR A 38 1.855 3.543 5.002 1.00 0.00 C ATOM 569 CG TYR A 38 2.703 4.497 4.190 1.00 0.00 C ATOM 570 CD1 TYR A 38 2.429 4.701 2.827 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.763 5.180 4.795 1.00 0.00 C ATOM 572 CE1 TYR A 38 3.211 5.580 2.081 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.545 6.063 4.045 1.00 0.00 C ATOM 574 CZ TYR A 38 4.273 6.262 2.688 1.00 0.00 C ATOM 575 OH TYR A 38 5.045 7.141 1.956 1.00 0.00 O ATOM 0 H TYR A 38 0.012 4.987 3.060 1.00 0.00 H new ATOM 0 HA TYR A 38 0.668 2.739 3.357 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.672 3.954 5.995 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.380 2.598 5.141 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.611 4.176 2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.977 5.025 5.842 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.998 5.736 1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.361 6.593 4.515 1.00 0.00 H new ATOM 0 HH TYR A 38 5.737 7.527 2.533 1.00 0.00 H new ATOM 585 N ASP A 39 -1.630 2.316 4.652 1.00 0.00 N ATOM 586 CA ASP A 39 -2.647 1.535 5.418 1.00 0.00 C ATOM 587 C ASP A 39 -2.700 0.090 4.919 1.00 0.00 C ATOM 588 O ASP A 39 -3.693 -0.587 5.088 1.00 0.00 O ATOM 589 CB ASP A 39 -3.971 2.239 5.133 1.00 0.00 C ATOM 590 CG ASP A 39 -4.476 2.914 6.408 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.679 3.096 7.314 1.00 0.00 O ATOM 592 OD2 ASP A 39 -5.651 3.239 6.458 1.00 0.00 O ATOM 0 H ASP A 39 -1.951 2.674 3.753 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.417 1.494 6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.838 2.980 4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.707 1.520 4.774 1.00 0.00 H new ATOM 597 N ILE A 40 -1.654 -0.397 4.298 1.00 0.00 N ATOM 598 CA ILE A 40 -1.710 -1.805 3.804 1.00 0.00 C ATOM 599 C ILE A 40 -2.271 -2.713 4.890 1.00 0.00 C ATOM 600 O ILE A 40 -2.802 -3.754 4.606 1.00 0.00 O ATOM 601 CB ILE A 40 -0.296 -2.254 3.422 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.774 -1.454 4.166 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.103 -2.078 1.922 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.120 -2.163 4.000 1.00 0.00 C ATOM 0 H ILE A 40 -0.785 0.105 4.116 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.360 -1.864 2.931 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.187 -3.302 3.702 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.830 -0.439 3.771 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.518 -1.371 5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.902 -2.396 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.836 -2.683 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.237 -1.029 1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.893 -1.603 4.526 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.055 -3.169 4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.372 -2.222 2.941 1.00 0.00 H new ATOM 616 N GLY A 41 -2.182 -2.330 6.132 1.00 0.00 N ATOM 617 CA GLY A 41 -2.760 -3.199 7.190 1.00 0.00 C ATOM 618 C GLY A 41 -4.274 -3.159 7.024 1.00 0.00 C ATOM 619 O GLY A 41 -4.910 -4.155 6.740 1.00 0.00 O ATOM 0 H GLY A 41 -1.742 -1.469 6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.389 -4.220 7.096 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.471 -2.845 8.180 1.00 0.00 H new ATOM 623 N ALA A 42 -4.848 -1.999 7.153 1.00 0.00 N ATOM 624 CA ALA A 42 -6.308 -1.862 6.958 1.00 0.00 C ATOM 625 C ALA A 42 -6.627 -2.168 5.500 1.00 0.00 C ATOM 626 O ALA A 42 -7.653 -2.732 5.178 1.00 0.00 O ATOM 627 CB ALA A 42 -6.602 -0.397 7.290 1.00 0.00 C ATOM 0 H ALA A 42 -4.361 -1.134 7.387 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.902 -2.536 7.575 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.668 -0.204 7.172 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.308 -0.191 8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.039 0.249 6.616 1.00 0.00 H new ATOM 633 N ALA A 43 -5.730 -1.822 4.620 1.00 0.00 N ATOM 634 CA ALA A 43 -5.954 -2.117 3.184 1.00 0.00 C ATOM 635 C ALA A 43 -5.798 -3.619 2.964 1.00 0.00 C ATOM 636 O ALA A 43 -6.521 -4.211 2.202 1.00 0.00 O ATOM 637 CB ALA A 43 -4.870 -1.341 2.435 1.00 0.00 C ATOM 0 H ALA A 43 -4.853 -1.348 4.836 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.947 -1.830 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.974 -1.512 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.975 -0.276 2.644 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.887 -1.680 2.763 1.00 0.00 H new ATOM 643 N LEU A 44 -4.874 -4.245 3.647 1.00 0.00 N ATOM 644 CA LEU A 44 -4.695 -5.716 3.486 1.00 0.00 C ATOM 645 C LEU A 44 -6.060 -6.379 3.436 1.00 0.00 C ATOM 646 O LEU A 44 -6.240 -7.411 2.828 1.00 0.00 O ATOM 647 CB LEU A 44 -3.928 -6.168 4.726 1.00 0.00 C ATOM 648 CG LEU A 44 -2.550 -6.723 4.338 1.00 0.00 C ATOM 649 CD1 LEU A 44 -2.728 -8.073 3.648 1.00 0.00 C ATOM 650 CD2 LEU A 44 -1.820 -5.755 3.391 1.00 0.00 C ATOM 0 H LEU A 44 -4.237 -3.800 4.308 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.163 -5.978 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.808 -5.329 5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.498 -6.932 5.254 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.952 -6.841 5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.752 -8.471 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.223 -8.767 4.328 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.336 -7.946 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.846 -6.168 3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.411 -5.617 2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.685 -4.794 3.887 1.00 0.00 H new ATOM 662 N ASP A 45 -7.030 -5.788 4.062 1.00 0.00 N ATOM 663 CA ASP A 45 -8.381 -6.388 4.031 1.00 0.00 C ATOM 664 C ASP A 45 -8.975 -6.204 2.639 1.00 0.00 C ATOM 665 O ASP A 45 -9.594 -7.092 2.087 1.00 0.00 O ATOM 666 CB ASP A 45 -9.160 -5.647 5.143 1.00 0.00 C ATOM 667 CG ASP A 45 -10.360 -4.887 4.563 1.00 0.00 C ATOM 668 OD1 ASP A 45 -11.177 -5.516 3.913 1.00 0.00 O ATOM 669 OD2 ASP A 45 -10.439 -3.689 4.782 1.00 0.00 O ATOM 0 H ASP A 45 -6.946 -4.920 4.591 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.403 -7.462 4.216 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.505 -6.363 5.889 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.496 -4.950 5.654 1.00 0.00 H new ATOM 674 N THR A 46 -8.749 -5.074 2.058 1.00 0.00 N ATOM 675 CA THR A 46 -9.245 -4.831 0.689 1.00 0.00 C ATOM 676 C THR A 46 -8.177 -5.294 -0.294 1.00 0.00 C ATOM 677 O THR A 46 -8.463 -5.756 -1.381 1.00 0.00 O ATOM 678 CB THR A 46 -9.481 -3.311 0.599 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.505 -3.050 -0.348 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.194 -2.585 0.174 1.00 0.00 C ATOM 0 H THR A 46 -8.236 -4.298 2.477 1.00 0.00 H new ATOM 0 HA THR A 46 -10.164 -5.369 0.456 1.00 0.00 H new ATOM 0 HB THR A 46 -9.779 -2.944 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.658 -2.084 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.383 -1.513 0.117 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.410 -2.777 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.876 -2.950 -0.803 1.00 0.00 H new ATOM 688 N ILE A 47 -6.942 -5.169 0.097 1.00 0.00 N ATOM 689 CA ILE A 47 -5.836 -5.592 -0.777 1.00 0.00 C ATOM 690 C ILE A 47 -5.640 -7.110 -0.706 1.00 0.00 C ATOM 691 O ILE A 47 -5.096 -7.708 -1.610 1.00 0.00 O ATOM 692 CB ILE A 47 -4.636 -4.843 -0.258 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.993 -3.367 -0.181 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.489 -5.030 -1.236 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.519 -2.891 -1.538 1.00 0.00 C ATOM 0 H ILE A 47 -6.656 -4.786 0.998 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.021 -5.372 -1.828 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.346 -5.211 0.726 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.747 -3.205 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.116 -2.785 0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.612 -4.493 -0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.255 -6.091 -1.324 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.776 -4.640 -2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.774 -1.833 -1.479 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.751 -3.037 -2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.407 -3.464 -1.805 1.00 0.00 H new ATOM 707 N GLN A 48 -6.101 -7.765 0.334 1.00 0.00 N ATOM 708 CA GLN A 48 -5.950 -9.235 0.351 1.00 0.00 C ATOM 709 C GLN A 48 -7.234 -9.857 -0.187 1.00 0.00 C ATOM 710 O GLN A 48 -7.307 -11.040 -0.452 1.00 0.00 O ATOM 711 CB GLN A 48 -5.708 -9.649 1.789 1.00 0.00 C ATOM 712 CG GLN A 48 -5.278 -11.120 1.820 1.00 0.00 C ATOM 713 CD GLN A 48 -3.773 -11.228 1.550 1.00 0.00 C ATOM 714 OE1 GLN A 48 -2.980 -11.208 2.471 1.00 0.00 O ATOM 715 NE2 GLN A 48 -3.337 -11.345 0.320 1.00 0.00 N ATOM 0 H GLN A 48 -6.561 -7.351 1.145 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.118 -9.568 -0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.937 -9.022 2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.614 -9.509 2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.515 -11.557 2.790 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.832 -11.686 1.071 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.999 -11.362 -0.456 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.336 -11.419 0.139 1.00 0.00 H new ATOM 724 N TYR A 49 -8.246 -9.046 -0.368 1.00 0.00 N ATOM 725 CA TYR A 49 -9.532 -9.556 -0.909 1.00 0.00 C ATOM 726 C TYR A 49 -9.867 -10.924 -0.305 1.00 0.00 C ATOM 727 O TYR A 49 -10.547 -11.730 -0.910 1.00 0.00 O ATOM 728 CB TYR A 49 -9.279 -9.663 -2.410 1.00 0.00 C ATOM 729 CG TYR A 49 -8.727 -8.351 -2.919 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.355 -8.080 -2.815 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.584 -7.405 -3.492 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.841 -6.862 -3.285 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.071 -6.187 -3.960 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.701 -5.917 -3.857 1.00 0.00 C ATOM 735 OH TYR A 49 -7.198 -4.718 -4.319 1.00 0.00 O ATOM 0 H TYR A 49 -8.231 -8.047 -0.161 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.379 -8.911 -0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.576 -10.470 -2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.205 -9.907 -2.930 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -6.693 -8.810 -2.373 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.641 -7.613 -3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.784 -6.654 -3.206 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.733 -5.456 -4.400 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.928 -4.177 -4.687 1.00 0.00 H new