USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 39 THR OG1 : rot 137:sc= 0.963 USER MOD Set 1.2: A 45 THR OG1 : rot 47:sc= 0.287! USER MOD Set 2.1: A 14 ASN : amide:sc= 0.65 K(o=0.31,f=-3.3!) USER MOD Set 2.2: A 29 TYR OH : rot -33:sc= -0.341! USER MOD Single : A 16 MET CE :methyl -117:sc= -0.0124 (180deg=-4.14!) USER MOD Single : A 18 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-2.6!) USER MOD Single : A 19 GLN : amide:sc=-0.00263 K(o=-0.0026,f=-1.2) USER MOD Single : A 21 GLN : amide:sc= -1.04 K(o=-1,f=-2.3!) USER MOD Single : A 23 MET CE :methyl 134:sc= -0.266 (180deg=-2!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 30 HIS : no HD1:sc= -0.921 K(o=-0.92,f=-0.24) USER MOD Single : A 34 GLN : amide:sc= -1.69! C(o=-1.7!,f=-3.1!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 33:sc= 1.25 USER MOD Single : A 46 THR OG1 : rot -104:sc= 0.706 USER MOD Single : A 48 ASN : amide:sc= -4.48! K(o=-4.5!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.973 -0.931 -2.735 1.00 0.00 N ATOM 149 CA ASN A 14 -7.697 -0.336 -4.032 1.00 0.00 C ATOM 150 C ASN A 14 -7.674 1.188 -3.894 1.00 0.00 C ATOM 151 O ASN A 14 -6.662 1.825 -4.180 1.00 0.00 O ATOM 152 CB ASN A 14 -8.780 -0.703 -5.048 1.00 0.00 C ATOM 153 CG ASN A 14 -8.238 -0.630 -6.477 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.045 -0.716 -6.722 1.00 0.00 O ATOM 155 ND2 ASN A 14 -9.177 -0.466 -7.404 1.00 0.00 N ATOM 0 HA ASN A 14 -6.735 -0.714 -4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.148 -1.709 -4.846 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.628 -0.026 -4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.917 -0.405 -8.388 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.158 -0.402 -7.131 1.00 0.00 H new ATOM 162 N ALA A 15 -8.802 1.727 -3.456 1.00 0.00 N ATOM 163 CA ALA A 15 -8.924 3.164 -3.277 1.00 0.00 C ATOM 164 C ALA A 15 -7.713 3.681 -2.498 1.00 0.00 C ATOM 165 O ALA A 15 -7.045 4.618 -2.933 1.00 0.00 O ATOM 166 CB ALA A 15 -10.247 3.480 -2.576 1.00 0.00 C ATOM 0 H ALA A 15 -9.640 1.195 -3.220 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.936 3.672 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.339 4.558 -2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.076 3.118 -3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.269 2.990 -1.603 1.00 0.00 H new ATOM 172 N MET A 16 -7.467 3.048 -1.360 1.00 0.00 N ATOM 173 CA MET A 16 -6.348 3.433 -0.517 1.00 0.00 C ATOM 174 C MET A 16 -5.078 3.628 -1.347 1.00 0.00 C ATOM 175 O MET A 16 -4.507 4.718 -1.369 1.00 0.00 O ATOM 176 CB MET A 16 -6.108 2.351 0.538 1.00 0.00 C ATOM 177 CG MET A 16 -7.242 2.325 1.564 1.00 0.00 C ATOM 178 SD MET A 16 -6.602 1.884 3.171 1.00 0.00 S ATOM 179 CE MET A 16 -6.502 0.111 2.989 1.00 0.00 C ATOM 0 H MET A 16 -8.023 2.271 -1.002 1.00 0.00 H new ATOM 0 HA MET A 16 -6.591 4.378 -0.032 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.028 1.378 0.054 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.160 2.535 1.043 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.723 3.302 1.611 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.004 1.608 1.258 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.171 -0.367 3.705 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.795 -0.168 1.977 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.479 -0.217 3.174 1.00 0.00 H new ATOM 189 N ALA A 17 -4.672 2.555 -2.010 1.00 0.00 N ATOM 190 CA ALA A 17 -3.479 2.595 -2.839 1.00 0.00 C ATOM 191 C ALA A 17 -3.431 3.925 -3.593 1.00 0.00 C ATOM 192 O ALA A 17 -2.490 4.700 -3.432 1.00 0.00 O ATOM 193 CB ALA A 17 -3.473 1.390 -3.782 1.00 0.00 C ATOM 0 H ALA A 17 -5.148 1.653 -1.990 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.582 2.533 -2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.578 1.419 -4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.478 0.470 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.358 1.421 -4.417 1.00 0.00 H new ATOM 199 N HIS A 18 -4.458 4.150 -4.400 1.00 0.00 N ATOM 200 CA HIS A 18 -4.545 5.373 -5.179 1.00 0.00 C ATOM 201 C HIS A 18 -4.074 6.556 -4.330 1.00 0.00 C ATOM 202 O HIS A 18 -3.070 7.192 -4.649 1.00 0.00 O ATOM 203 CB HIS A 18 -5.959 5.566 -5.732 1.00 0.00 C ATOM 204 CG HIS A 18 -6.345 7.011 -5.941 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.488 7.942 -6.502 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.503 7.673 -5.659 1.00 0.00 C ATOM 207 CE1 HIS A 18 -6.113 9.109 -6.550 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.361 8.941 -6.026 1.00 0.00 N ATOM 0 H HIS A 18 -5.237 3.505 -4.531 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.885 5.305 -6.044 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.042 5.037 -6.682 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.672 5.106 -5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.386 7.240 -5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.706 10.032 -6.936 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.069 9.670 -5.932 1.00 0.00 H new ATOM 216 N GLN A 19 -4.821 6.815 -3.267 1.00 0.00 N ATOM 217 CA GLN A 19 -4.492 7.911 -2.371 1.00 0.00 C ATOM 218 C GLN A 19 -2.994 7.912 -2.061 1.00 0.00 C ATOM 219 O GLN A 19 -2.360 8.966 -2.049 1.00 0.00 O ATOM 220 CB GLN A 19 -5.318 7.833 -1.085 1.00 0.00 C ATOM 221 CG GLN A 19 -6.437 8.876 -1.089 1.00 0.00 C ATOM 222 CD GLN A 19 -7.429 8.620 0.048 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.326 7.658 0.791 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.392 9.533 0.142 1.00 0.00 N ATOM 0 H GLN A 19 -5.653 6.285 -3.006 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.740 8.849 -2.868 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.746 6.836 -0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.671 7.992 -0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.010 9.873 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.960 8.850 -2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.420 10.314 -0.513 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.103 9.452 0.869 1.00 0.00 H new ATOM 233 N ILE A 20 -2.471 6.719 -1.818 1.00 0.00 N ATOM 234 CA ILE A 20 -1.060 6.569 -1.510 1.00 0.00 C ATOM 235 C ILE A 20 -0.232 6.895 -2.755 1.00 0.00 C ATOM 236 O ILE A 20 0.576 7.822 -2.741 1.00 0.00 O ATOM 237 CB ILE A 20 -0.782 5.179 -0.933 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.534 4.971 0.383 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.722 4.940 -0.779 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.353 3.541 0.897 1.00 0.00 C ATOM 0 H ILE A 20 -3.000 5.847 -1.828 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.763 7.276 -0.735 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.155 4.436 -1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.171 5.678 1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.594 5.177 0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.892 3.945 -0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.204 5.017 -1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.142 5.688 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.897 3.419 1.833 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.739 2.838 0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.294 3.346 1.065 1.00 0.00 H new ATOM 252 N GLN A 21 -0.463 6.115 -3.800 1.00 0.00 N ATOM 253 CA GLN A 21 0.251 6.310 -5.051 1.00 0.00 C ATOM 254 C GLN A 21 0.383 7.802 -5.360 1.00 0.00 C ATOM 255 O GLN A 21 1.440 8.258 -5.794 1.00 0.00 O ATOM 256 CB GLN A 21 -0.442 5.572 -6.198 1.00 0.00 C ATOM 257 CG GLN A 21 0.552 5.233 -7.311 1.00 0.00 C ATOM 258 CD GLN A 21 1.311 3.943 -6.994 1.00 0.00 C ATOM 259 OE1 GLN A 21 1.597 3.625 -5.852 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.620 3.219 -8.067 1.00 0.00 N ATOM 0 H GLN A 21 -1.134 5.347 -3.807 1.00 0.00 H new ATOM 0 HA GLN A 21 1.252 5.891 -4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.899 4.657 -5.823 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.246 6.189 -6.599 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.021 5.124 -8.257 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.258 6.054 -7.435 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.350 3.543 -8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.126 2.340 -7.961 1.00 0.00 H new ATOM 269 N GLU A 22 -0.704 8.522 -5.124 1.00 0.00 N ATOM 270 CA GLU A 22 -0.722 9.953 -5.372 1.00 0.00 C ATOM 271 C GLU A 22 0.379 10.646 -4.566 1.00 0.00 C ATOM 272 O GLU A 22 1.168 11.412 -5.118 1.00 0.00 O ATOM 273 CB GLU A 22 -2.094 10.548 -5.048 1.00 0.00 C ATOM 274 CG GLU A 22 -3.102 10.237 -6.157 1.00 0.00 C ATOM 275 CD GLU A 22 -3.207 11.401 -7.145 1.00 0.00 C ATOM 276 OE1 GLU A 22 -2.137 11.922 -7.524 1.00 0.00 O ATOM 277 OE2 GLU A 22 -4.357 11.742 -7.498 1.00 0.00 O ATOM 0 H GLU A 22 -1.579 8.141 -4.764 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.530 10.120 -6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.454 10.146 -4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.006 11.627 -4.924 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.799 9.333 -6.685 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.080 10.038 -5.719 1.00 0.00 H new ATOM 284 N MET A 23 0.398 10.351 -3.275 1.00 0.00 N ATOM 285 CA MET A 23 1.389 10.935 -2.388 1.00 0.00 C ATOM 286 C MET A 23 2.769 10.316 -2.624 1.00 0.00 C ATOM 287 O MET A 23 3.766 11.030 -2.716 1.00 0.00 O ATOM 288 CB MET A 23 0.970 10.710 -0.934 1.00 0.00 C ATOM 289 CG MET A 23 -0.011 11.789 -0.472 1.00 0.00 C ATOM 290 SD MET A 23 0.266 12.170 1.249 1.00 0.00 S ATOM 291 CE MET A 23 -0.512 10.754 2.009 1.00 0.00 C ATOM 0 H MET A 23 -0.258 9.715 -2.822 1.00 0.00 H new ATOM 0 HA MET A 23 1.450 12.003 -2.596 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.509 9.727 -0.833 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.851 10.716 -0.293 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.113 12.688 -1.076 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.036 11.446 -0.617 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.139 10.355 2.787 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.462 11.054 2.450 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.688 9.987 1.255 1.00 0.00 H new ATOM 301 N PHE A 24 2.781 8.995 -2.716 1.00 0.00 N ATOM 302 CA PHE A 24 4.021 8.271 -2.939 1.00 0.00 C ATOM 303 C PHE A 24 3.929 7.398 -4.192 1.00 0.00 C ATOM 304 O PHE A 24 3.752 6.184 -4.096 1.00 0.00 O ATOM 305 CB PHE A 24 4.241 7.373 -1.721 1.00 0.00 C ATOM 306 CG PHE A 24 4.004 8.072 -0.381 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.741 8.407 -0.003 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.055 8.359 0.432 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.520 9.057 1.240 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.835 9.008 1.676 1.00 0.00 C ATOM 311 CZ PHE A 24 3.572 9.343 2.054 1.00 0.00 C ATOM 0 H PHE A 24 1.951 8.406 -2.640 1.00 0.00 H new ATOM 0 HA PHE A 24 4.842 8.974 -3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.576 6.512 -1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.261 6.991 -1.744 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.906 8.179 -0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.058 8.093 0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.517 9.324 1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.670 9.235 2.322 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.404 9.836 3.000 1.00 0.00 H new ATOM 321 N PRO A 25 4.055 8.067 -5.370 1.00 0.00 N ATOM 322 CA PRO A 25 3.987 7.365 -6.640 1.00 0.00 C ATOM 323 C PRO A 25 5.276 6.585 -6.905 1.00 0.00 C ATOM 324 O PRO A 25 5.248 5.525 -7.528 1.00 0.00 O ATOM 325 CB PRO A 25 3.724 8.447 -7.674 1.00 0.00 C ATOM 326 CG PRO A 25 4.116 9.759 -7.013 1.00 0.00 C ATOM 327 CD PRO A 25 4.264 9.504 -5.522 1.00 0.00 C ATOM 0 HA PRO A 25 3.200 6.612 -6.663 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.309 8.275 -8.577 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.675 8.457 -7.971 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.051 10.133 -7.431 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.358 10.520 -7.197 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.250 9.801 -5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.533 10.074 -4.948 1.00 0.00 H new ATOM 335 N GLN A 26 6.377 7.141 -6.419 1.00 0.00 N ATOM 336 CA GLN A 26 7.674 6.511 -6.595 1.00 0.00 C ATOM 337 C GLN A 26 7.560 4.997 -6.401 1.00 0.00 C ATOM 338 O GLN A 26 8.142 4.225 -7.162 1.00 0.00 O ATOM 339 CB GLN A 26 8.709 7.109 -5.640 1.00 0.00 C ATOM 340 CG GLN A 26 8.180 7.134 -4.205 1.00 0.00 C ATOM 341 CD GLN A 26 9.250 7.642 -3.235 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.440 7.568 -3.490 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.760 8.160 -2.113 1.00 0.00 N ATOM 0 H GLN A 26 6.397 8.021 -5.904 1.00 0.00 H new ATOM 0 HA GLN A 26 8.013 6.703 -7.613 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.628 6.525 -5.682 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.959 8.121 -5.957 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.300 7.774 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.865 6.133 -3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.752 8.191 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.393 8.527 -1.402 1.00 0.00 H new ATOM 352 N VAL A 27 6.806 4.619 -5.379 1.00 0.00 N ATOM 353 CA VAL A 27 6.609 3.212 -5.076 1.00 0.00 C ATOM 354 C VAL A 27 5.570 2.629 -6.036 1.00 0.00 C ATOM 355 O VAL A 27 4.603 3.300 -6.392 1.00 0.00 O ATOM 356 CB VAL A 27 6.225 3.042 -3.605 1.00 0.00 C ATOM 357 CG1 VAL A 27 5.102 4.006 -3.217 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.834 1.594 -3.303 1.00 0.00 C ATOM 0 H VAL A 27 6.325 5.262 -4.751 1.00 0.00 H new ATOM 0 HA VAL A 27 7.535 2.657 -5.222 1.00 0.00 H new ATOM 0 HB VAL A 27 7.099 3.285 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.848 3.865 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.433 5.032 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.224 3.809 -3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.566 1.501 -2.251 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.982 1.311 -3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.675 0.937 -3.522 1.00 0.00 H new ATOM 368 N PRO A 28 5.810 1.352 -6.437 1.00 0.00 N ATOM 369 CA PRO A 28 4.907 0.671 -7.348 1.00 0.00 C ATOM 370 C PRO A 28 3.626 0.240 -6.631 1.00 0.00 C ATOM 371 O PRO A 28 3.649 -0.063 -5.439 1.00 0.00 O ATOM 372 CB PRO A 28 5.706 -0.503 -7.891 1.00 0.00 C ATOM 373 CG PRO A 28 6.859 -0.706 -6.921 1.00 0.00 C ATOM 374 CD PRO A 28 6.945 0.525 -6.035 1.00 0.00 C ATOM 0 HA PRO A 28 4.566 1.314 -8.160 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.088 -1.399 -7.957 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.073 -0.294 -8.896 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.698 -1.600 -6.318 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.793 -0.852 -7.464 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.886 0.258 -4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.889 1.051 -6.179 1.00 0.00 H new ATOM 382 N TYR A 29 2.538 0.228 -7.387 1.00 0.00 N ATOM 383 CA TYR A 29 1.249 -0.160 -6.838 1.00 0.00 C ATOM 384 C TYR A 29 1.292 -1.591 -6.298 1.00 0.00 C ATOM 385 O TYR A 29 0.834 -1.854 -5.187 1.00 0.00 O ATOM 386 CB TYR A 29 0.259 -0.096 -8.002 1.00 0.00 C ATOM 387 CG TYR A 29 -1.166 0.276 -7.586 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.996 -0.679 -7.034 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.622 1.567 -7.764 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.336 -0.328 -6.643 1.00 0.00 C ATOM 391 CE2 TYR A 29 -2.963 1.917 -7.373 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.754 0.952 -6.832 1.00 0.00 C ATOM 393 OH TYR A 29 -5.020 1.283 -6.463 1.00 0.00 O ATOM 0 H TYR A 29 2.522 0.481 -8.375 1.00 0.00 H new ATOM 0 HA TYR A 29 0.969 0.497 -6.014 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.616 0.633 -8.730 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.240 -1.064 -8.503 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.640 -1.689 -6.896 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.973 2.314 -8.196 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.995 -1.065 -6.209 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.332 2.923 -7.506 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.612 0.513 -6.597 1.00 0.00 H new ATOM 403 N HIS A 30 1.846 -2.480 -7.110 1.00 0.00 N ATOM 404 CA HIS A 30 1.955 -3.877 -6.728 1.00 0.00 C ATOM 405 C HIS A 30 2.420 -3.978 -5.274 1.00 0.00 C ATOM 406 O HIS A 30 1.757 -4.603 -4.448 1.00 0.00 O ATOM 407 CB HIS A 30 2.865 -4.636 -7.696 1.00 0.00 C ATOM 408 CG HIS A 30 2.986 -6.111 -7.397 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.737 -7.091 -8.342 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.333 -6.762 -6.250 1.00 0.00 C ATOM 411 CE1 HIS A 30 2.927 -8.275 -7.778 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.296 -8.069 -6.481 1.00 0.00 N ATOM 0 H HIS A 30 2.224 -2.259 -8.031 1.00 0.00 H new ATOM 0 HA HIS A 30 0.976 -4.352 -6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.484 -4.511 -8.710 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.858 -4.188 -7.671 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.594 -6.294 -5.312 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.810 -9.234 -8.260 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.508 -8.799 -5.801 1.00 0.00 H new ATOM 420 N LEU A 31 3.557 -3.352 -5.006 1.00 0.00 N ATOM 421 CA LEU A 31 4.119 -3.363 -3.667 1.00 0.00 C ATOM 422 C LEU A 31 3.107 -2.764 -2.689 1.00 0.00 C ATOM 423 O LEU A 31 2.691 -3.424 -1.738 1.00 0.00 O ATOM 424 CB LEU A 31 5.480 -2.662 -3.650 1.00 0.00 C ATOM 425 CG LEU A 31 6.696 -3.553 -3.911 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.952 -2.711 -4.143 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.886 -4.567 -2.781 1.00 0.00 C ATOM 0 H LEU A 31 4.104 -2.834 -5.694 1.00 0.00 H new ATOM 0 HA LEU A 31 4.310 -4.386 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.468 -1.869 -4.398 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.607 -2.182 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 31 6.515 -4.120 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.802 -3.368 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.801 -2.063 -5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.149 -2.101 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.757 -5.188 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.036 -4.039 -1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.001 -5.198 -2.706 1.00 0.00 H new ATOM 439 N VAL A 32 2.740 -1.519 -2.955 1.00 0.00 N ATOM 440 CA VAL A 32 1.785 -0.823 -2.111 1.00 0.00 C ATOM 441 C VAL A 32 0.653 -1.780 -1.732 1.00 0.00 C ATOM 442 O VAL A 32 0.478 -2.107 -0.559 1.00 0.00 O ATOM 443 CB VAL A 32 1.288 0.442 -2.815 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.005 0.953 -2.176 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.365 1.528 -2.817 1.00 0.00 C ATOM 0 H VAL A 32 3.088 -0.974 -3.744 1.00 0.00 H new ATOM 0 HA VAL A 32 2.260 -0.498 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 32 1.071 0.185 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.337 1.852 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.776 0.186 -2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.175 1.185 -1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.986 2.416 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.629 1.781 -1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.249 1.163 -3.339 1.00 0.00 H new ATOM 455 N LEU A 33 -0.086 -2.203 -2.748 1.00 0.00 N ATOM 456 CA LEU A 33 -1.196 -3.117 -2.536 1.00 0.00 C ATOM 457 C LEU A 33 -0.786 -4.183 -1.518 1.00 0.00 C ATOM 458 O LEU A 33 -1.307 -4.215 -0.404 1.00 0.00 O ATOM 459 CB LEU A 33 -1.677 -3.693 -3.869 1.00 0.00 C ATOM 460 CG LEU A 33 -2.733 -2.871 -4.612 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.286 -3.645 -5.811 1.00 0.00 C ATOM 462 CD2 LEU A 33 -3.843 -2.416 -3.662 1.00 0.00 C ATOM 0 H LEU A 33 0.062 -1.930 -3.719 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.051 -2.587 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.813 -3.814 -4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.082 -4.689 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.255 -1.972 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.034 -3.039 -6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.474 -3.876 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.744 -4.572 -5.466 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.580 -1.834 -4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.326 -3.289 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.415 -1.801 -2.871 1.00 0.00 H new ATOM 474 N GLN A 34 0.143 -5.029 -1.936 1.00 0.00 N ATOM 475 CA GLN A 34 0.628 -6.094 -1.075 1.00 0.00 C ATOM 476 C GLN A 34 0.759 -5.594 0.365 1.00 0.00 C ATOM 477 O GLN A 34 0.011 -6.019 1.244 1.00 0.00 O ATOM 478 CB GLN A 34 1.960 -6.648 -1.585 1.00 0.00 C ATOM 479 CG GLN A 34 2.104 -8.132 -1.242 1.00 0.00 C ATOM 480 CD GLN A 34 3.400 -8.394 -0.472 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.716 -7.735 0.504 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.130 -9.391 -0.965 1.00 0.00 N ATOM 0 H GLN A 34 0.573 -4.999 -2.860 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.097 -6.907 -1.093 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.025 -6.513 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.784 -6.087 -1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.251 -8.455 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.095 -8.723 -2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.806 -9.902 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.013 -9.644 -0.522 1.00 0.00 H new ATOM 491 N ASP A 35 1.714 -4.697 0.562 1.00 0.00 N ATOM 492 CA ASP A 35 1.951 -4.134 1.881 1.00 0.00 C ATOM 493 C ASP A 35 0.610 -3.800 2.537 1.00 0.00 C ATOM 494 O ASP A 35 0.396 -4.105 3.709 1.00 0.00 O ATOM 495 CB ASP A 35 2.768 -2.843 1.789 1.00 0.00 C ATOM 496 CG ASP A 35 3.624 -2.532 3.018 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.645 -3.232 3.191 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.239 -1.600 3.757 1.00 0.00 O ATOM 0 H ASP A 35 2.333 -4.346 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 35 2.502 -4.869 2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.419 -2.904 0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.086 -2.010 1.620 1.00 0.00 H new ATOM 503 N LEU A 36 -0.257 -3.177 1.753 1.00 0.00 N ATOM 504 CA LEU A 36 -1.571 -2.798 2.243 1.00 0.00 C ATOM 505 C LEU A 36 -2.279 -4.035 2.800 1.00 0.00 C ATOM 506 O LEU A 36 -2.878 -3.982 3.873 1.00 0.00 O ATOM 507 CB LEU A 36 -2.363 -2.076 1.151 1.00 0.00 C ATOM 508 CG LEU A 36 -2.817 -0.653 1.482 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.677 0.347 1.281 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.062 -0.273 0.677 1.00 0.00 C ATOM 0 H LEU A 36 -0.075 -2.925 0.781 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.481 -2.085 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.751 -2.041 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.245 -2.672 0.915 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.093 -0.619 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.026 1.351 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.844 0.085 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.347 0.318 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.364 0.743 0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.838 -0.329 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.873 -0.962 0.914 1.00 0.00 H new ATOM 522 N GLN A 37 -2.188 -5.120 2.045 1.00 0.00 N ATOM 523 CA GLN A 37 -2.812 -6.368 2.450 1.00 0.00 C ATOM 524 C GLN A 37 -2.167 -6.892 3.735 1.00 0.00 C ATOM 525 O GLN A 37 -2.679 -7.823 4.355 1.00 0.00 O ATOM 526 CB GLN A 37 -2.730 -7.410 1.332 1.00 0.00 C ATOM 527 CG GLN A 37 -3.756 -7.118 0.235 1.00 0.00 C ATOM 528 CD GLN A 37 -4.558 -8.374 -0.113 1.00 0.00 C ATOM 529 OE1 GLN A 37 -4.129 -9.223 -0.877 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.743 -8.443 0.487 1.00 0.00 N ATOM 0 H GLN A 37 -1.691 -5.161 1.155 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.867 -6.176 2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.727 -7.413 0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.905 -8.404 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.433 -6.330 0.565 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.247 -6.749 -0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.041 -7.697 1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.354 -9.242 0.319 1.00 0.00 H new ATOM 539 N LEU A 38 -1.054 -6.271 4.097 1.00 0.00 N ATOM 540 CA LEU A 38 -0.335 -6.662 5.297 1.00 0.00 C ATOM 541 C LEU A 38 -0.586 -5.629 6.397 1.00 0.00 C ATOM 542 O LEU A 38 -1.161 -5.950 7.436 1.00 0.00 O ATOM 543 CB LEU A 38 1.147 -6.881 4.985 1.00 0.00 C ATOM 544 CG LEU A 38 1.471 -7.364 3.570 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.898 -7.910 3.490 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.438 -8.385 3.089 1.00 0.00 C ATOM 0 H LEU A 38 -0.633 -5.499 3.580 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.704 -7.618 5.668 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.676 -5.944 5.158 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.544 -7.607 5.695 1.00 0.00 H new ATOM 0 HG LEU A 38 1.416 -6.509 2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.102 -8.247 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.604 -7.125 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.006 -8.748 4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.692 -8.712 2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.436 -9.244 3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.551 -7.927 3.084 1.00 0.00 H new ATOM 558 N THR A 39 -0.142 -4.409 6.131 1.00 0.00 N ATOM 559 CA THR A 39 -0.312 -3.327 7.085 1.00 0.00 C ATOM 560 C THR A 39 -1.795 -2.992 7.254 1.00 0.00 C ATOM 561 O THR A 39 -2.257 -2.745 8.367 1.00 0.00 O ATOM 562 CB THR A 39 0.529 -2.140 6.609 1.00 0.00 C ATOM 563 OG1 THR A 39 0.165 -1.985 5.240 1.00 0.00 O ATOM 564 CG2 THR A 39 2.024 -2.462 6.563 1.00 0.00 C ATOM 0 H THR A 39 0.335 -4.146 5.269 1.00 0.00 H new ATOM 0 HA THR A 39 0.038 -3.616 8.076 1.00 0.00 H new ATOM 0 HB THR A 39 0.362 -1.289 7.269 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.038 -1.034 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.574 -1.586 6.219 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.368 -2.738 7.560 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.197 -3.292 5.877 1.00 0.00 H new ATOM 572 N ARG A 40 -2.501 -2.993 6.133 1.00 0.00 N ATOM 573 CA ARG A 40 -3.922 -2.693 6.143 1.00 0.00 C ATOM 574 C ARG A 40 -4.163 -1.282 6.685 1.00 0.00 C ATOM 575 O ARG A 40 -5.110 -1.056 7.436 1.00 0.00 O ATOM 576 CB ARG A 40 -4.692 -3.700 7.000 1.00 0.00 C ATOM 577 CG ARG A 40 -4.599 -5.107 6.408 1.00 0.00 C ATOM 578 CD ARG A 40 -3.911 -6.067 7.382 1.00 0.00 C ATOM 579 NE ARG A 40 -4.914 -6.958 8.007 1.00 0.00 N ATOM 580 CZ ARG A 40 -5.476 -8.006 7.390 1.00 0.00 C ATOM 581 NH1 ARG A 40 -5.138 -8.300 6.128 1.00 0.00 N ATOM 582 NH2 ARG A 40 -6.377 -8.759 8.036 1.00 0.00 N ATOM 0 H ARG A 40 -2.115 -3.197 5.211 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.282 -2.758 5.116 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.292 -3.701 8.014 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.737 -3.399 7.070 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.598 -5.474 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.044 -5.075 5.470 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.164 -6.660 6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.384 -5.502 8.151 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.195 -6.762 8.968 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.453 -7.726 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.566 -9.098 5.658 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.635 -8.534 8.997 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.805 -9.557 7.567 1.00 0.00 H new ATOM 596 N SER A 41 -3.289 -0.371 6.283 1.00 0.00 N ATOM 597 CA SER A 41 -3.394 1.011 6.719 1.00 0.00 C ATOM 598 C SER A 41 -2.366 1.872 5.983 1.00 0.00 C ATOM 599 O SER A 41 -1.181 1.849 6.313 1.00 0.00 O ATOM 600 CB SER A 41 -3.198 1.127 8.232 1.00 0.00 C ATOM 601 OG SER A 41 -4.410 0.902 8.947 1.00 0.00 O ATOM 0 H SER A 41 -2.505 -0.563 5.660 1.00 0.00 H new ATOM 0 HA SER A 41 -4.395 1.370 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.447 0.407 8.556 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.814 2.118 8.473 1.00 0.00 H new ATOM 0 HG SER A 41 -4.955 0.244 8.468 1.00 0.00 H new ATOM 607 N VAL A 42 -2.857 2.611 4.999 1.00 0.00 N ATOM 608 CA VAL A 42 -1.995 3.477 4.213 1.00 0.00 C ATOM 609 C VAL A 42 -0.968 4.139 5.133 1.00 0.00 C ATOM 610 O VAL A 42 0.150 4.433 4.712 1.00 0.00 O ATOM 611 CB VAL A 42 -2.840 4.489 3.436 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.007 3.799 2.727 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.339 5.607 4.353 1.00 0.00 C ATOM 0 H VAL A 42 -3.840 2.628 4.728 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.443 2.897 3.474 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.205 4.940 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.592 4.540 2.182 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.621 3.057 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.641 3.307 3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.937 6.312 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.950 5.180 5.148 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.486 6.127 4.790 1.00 0.00 H new ATOM 623 N GLU A 43 -1.382 4.352 6.373 1.00 0.00 N ATOM 624 CA GLU A 43 -0.512 4.973 7.357 1.00 0.00 C ATOM 625 C GLU A 43 0.718 4.097 7.606 1.00 0.00 C ATOM 626 O GLU A 43 1.832 4.466 7.239 1.00 0.00 O ATOM 627 CB GLU A 43 -1.264 5.245 8.661 1.00 0.00 C ATOM 628 CG GLU A 43 -1.150 6.717 9.063 1.00 0.00 C ATOM 629 CD GLU A 43 -1.958 7.003 10.331 1.00 0.00 C ATOM 630 OE1 GLU A 43 -1.385 6.808 11.425 1.00 0.00 O ATOM 631 OE2 GLU A 43 -3.129 7.411 10.178 1.00 0.00 O ATOM 0 H GLU A 43 -2.309 4.105 6.719 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.177 5.932 6.963 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.314 4.977 8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.862 4.615 9.455 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.103 6.972 9.229 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.507 7.349 8.250 1.00 0.00 H new ATOM 638 N ILE A 44 0.473 2.953 8.228 1.00 0.00 N ATOM 639 CA ILE A 44 1.547 2.021 8.530 1.00 0.00 C ATOM 640 C ILE A 44 2.226 1.593 7.228 1.00 0.00 C ATOM 641 O ILE A 44 3.372 1.147 7.239 1.00 0.00 O ATOM 642 CB ILE A 44 1.021 0.851 9.364 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.582 1.321 10.752 1.00 0.00 C ATOM 644 CG2 ILE A 44 2.055 -0.275 9.441 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.783 0.736 11.122 1.00 0.00 C ATOM 0 H ILE A 44 -0.453 2.650 8.531 1.00 0.00 H new ATOM 0 HA ILE A 44 2.309 2.502 9.143 1.00 0.00 H new ATOM 0 HB ILE A 44 0.139 0.446 8.867 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.323 1.021 11.493 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.533 2.410 10.773 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.657 -1.094 10.039 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.277 -0.634 8.436 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.968 0.101 9.903 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.072 1.085 12.113 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.526 1.058 10.393 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.724 -0.352 11.124 1.00 0.00 H new ATOM 657 N THR A 45 1.490 1.743 6.137 1.00 0.00 N ATOM 658 CA THR A 45 2.006 1.377 4.829 1.00 0.00 C ATOM 659 C THR A 45 3.078 2.373 4.381 1.00 0.00 C ATOM 660 O THR A 45 4.155 1.974 3.941 1.00 0.00 O ATOM 661 CB THR A 45 0.824 1.282 3.863 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.156 0.542 4.586 1.00 0.00 O ATOM 663 CG2 THR A 45 1.130 0.405 2.647 1.00 0.00 C ATOM 0 H THR A 45 0.540 2.113 6.132 1.00 0.00 H new ATOM 0 HA THR A 45 2.500 0.406 4.857 1.00 0.00 H new ATOM 0 HB THR A 45 0.547 2.282 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.235 0.904 5.493 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.258 0.371 1.994 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.976 0.822 2.101 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.374 -0.604 2.978 1.00 0.00 H new ATOM 671 N THR A 46 2.745 3.649 4.510 1.00 0.00 N ATOM 672 CA THR A 46 3.666 4.705 4.124 1.00 0.00 C ATOM 673 C THR A 46 4.832 4.783 5.111 1.00 0.00 C ATOM 674 O THR A 46 5.936 5.182 4.743 1.00 0.00 O ATOM 675 CB THR A 46 2.872 6.008 4.017 1.00 0.00 C ATOM 676 OG1 THR A 46 1.964 5.953 5.114 1.00 0.00 O ATOM 677 CG2 THR A 46 1.966 6.043 2.784 1.00 0.00 C ATOM 0 H THR A 46 1.851 3.975 4.876 1.00 0.00 H new ATOM 0 HA THR A 46 4.117 4.501 3.153 1.00 0.00 H new ATOM 0 HB THR A 46 3.562 6.851 3.984 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.067 5.734 4.786 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.425 6.989 2.756 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.573 5.945 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.254 5.219 2.832 1.00 0.00 H new ATOM 685 N ASP A 47 4.547 4.394 6.346 1.00 0.00 N ATOM 686 CA ASP A 47 5.559 4.415 7.388 1.00 0.00 C ATOM 687 C ASP A 47 6.794 3.648 6.911 1.00 0.00 C ATOM 688 O ASP A 47 7.900 3.883 7.394 1.00 0.00 O ATOM 689 CB ASP A 47 5.049 3.743 8.664 1.00 0.00 C ATOM 690 CG ASP A 47 4.898 4.673 9.870 1.00 0.00 C ATOM 691 OD1 ASP A 47 4.325 5.767 9.674 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.359 4.270 10.959 1.00 0.00 O ATOM 0 H ASP A 47 3.631 4.063 6.647 1.00 0.00 H new ATOM 0 HA ASP A 47 5.802 5.456 7.600 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.082 3.285 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.732 2.936 8.930 1.00 0.00 H new ATOM 697 N ASN A 48 6.562 2.746 5.969 1.00 0.00 N ATOM 698 CA ASN A 48 7.642 1.943 5.421 1.00 0.00 C ATOM 699 C ASN A 48 8.361 2.738 4.329 1.00 0.00 C ATOM 700 O ASN A 48 9.541 2.512 4.066 1.00 0.00 O ATOM 701 CB ASN A 48 7.106 0.655 4.792 1.00 0.00 C ATOM 702 CG ASN A 48 6.000 0.043 5.654 1.00 0.00 C ATOM 703 OD1 ASN A 48 6.170 -0.219 6.834 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.861 -0.170 5.002 1.00 0.00 N ATOM 0 H ASN A 48 5.643 2.553 5.571 1.00 0.00 H new ATOM 0 HA ASN A 48 8.321 1.692 6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.720 0.866 3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.919 -0.062 4.674 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.062 -0.576 5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.786 0.072 4.014 1.00 0.00 H new ATOM 711 N ILE A 49 7.619 3.654 3.723 1.00 0.00 N ATOM 712 CA ILE A 49 8.171 4.484 2.666 1.00 0.00 C ATOM 713 C ILE A 49 8.773 5.749 3.280 1.00 0.00 C ATOM 714 O ILE A 49 9.802 6.239 2.816 1.00 0.00 O ATOM 715 CB ILE A 49 7.113 4.763 1.597 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.492 3.461 1.086 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.692 5.607 0.460 1.00 0.00 C ATOM 718 CD1 ILE A 49 4.966 3.562 1.040 1.00 0.00 C ATOM 0 H ILE A 49 6.641 3.839 3.944 1.00 0.00 H new ATOM 0 HA ILE A 49 8.979 3.962 2.153 1.00 0.00 H new ATOM 0 HB ILE A 49 6.312 5.344 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.875 3.237 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.786 2.635 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.919 5.791 -0.286 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.047 6.558 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.523 5.074 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.550 2.624 0.673 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.584 3.761 2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.675 4.373 0.373 1.00 0.00 H new ATOM 730 N LEU A 50 8.108 6.242 4.314 1.00 0.00 N ATOM 731 CA LEU A 50 8.565 7.441 4.996 1.00 0.00 C ATOM 732 C LEU A 50 9.811 7.110 5.819 1.00 0.00 C ATOM 733 O LEU A 50 10.507 8.010 6.287 1.00 0.00 O ATOM 734 CB LEU A 50 7.430 8.056 5.818 1.00 0.00 C ATOM 735 CG LEU A 50 6.473 8.976 5.057 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.028 8.490 5.185 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.632 10.428 5.512 1.00 0.00 C ATOM 0 H LEU A 50 7.256 5.833 4.697 1.00 0.00 H new ATOM 0 HA LEU A 50 8.853 8.204 4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.849 7.247 6.261 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.869 8.621 6.640 1.00 0.00 H new ATOM 0 HG LEU A 50 6.732 8.940 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.368 9.161 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.945 7.483 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.740 8.479 6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.941 11.061 4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.414 10.501 6.578 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.654 10.757 5.327 1.00 0.00 H new ATOM 749 N GLU A 51 10.056 5.817 5.970 1.00 0.00 N ATOM 750 CA GLU A 51 11.206 5.356 6.729 1.00 0.00 C ATOM 751 C GLU A 51 12.136 4.532 5.835 1.00 0.00 C ATOM 752 O GLU A 51 13.029 3.845 6.329 1.00 0.00 O ATOM 753 CB GLU A 51 10.768 4.552 7.954 1.00 0.00 C ATOM 754 CG GLU A 51 10.101 5.455 8.993 1.00 0.00 C ATOM 755 CD GLU A 51 11.070 5.795 10.127 1.00 0.00 C ATOM 756 OE1 GLU A 51 11.445 4.851 10.856 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.413 6.992 10.241 1.00 0.00 O ATOM 0 H GLU A 51 9.477 5.073 5.579 1.00 0.00 H new ATOM 0 HA GLU A 51 11.755 6.228 7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.075 3.768 7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.633 4.058 8.398 1.00 0.00 H new ATOM 0 HG2 GLU A 51 9.758 6.373 8.516 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.220 4.959 9.399 1.00 0.00 H new ATOM 764 N GLY A 52 11.893 4.627 4.536 1.00 0.00 N ATOM 765 CA GLY A 52 12.697 3.899 3.569 1.00 0.00 C ATOM 766 C GLY A 52 12.872 2.439 3.991 1.00 0.00 C ATOM 767 O GLY A 52 13.898 2.072 4.562 1.00 0.00 O ATOM 0 H GLY A 52 11.151 5.197 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.222 3.944 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.674 4.373 3.472 1.00 0.00 H new ATOM 771 N ARG A 53 11.855 1.645 3.692 1.00 0.00 N ATOM 772 CA ARG A 53 11.883 0.232 4.032 1.00 0.00 C ATOM 773 C ARG A 53 11.668 -0.620 2.780 1.00 0.00 C ATOM 774 O ARG A 53 12.474 -1.498 2.477 1.00 0.00 O ATOM 775 CB ARG A 53 10.804 -0.107 5.063 1.00 0.00 C ATOM 776 CG ARG A 53 11.429 -0.633 6.357 1.00 0.00 C ATOM 777 CD ARG A 53 11.948 -2.060 6.175 1.00 0.00 C ATOM 778 NE ARG A 53 13.363 -2.032 5.742 1.00 0.00 N ATOM 779 CZ ARG A 53 13.979 -3.048 5.122 1.00 0.00 C ATOM 780 NH1 ARG A 53 13.308 -4.178 4.858 1.00 0.00 N ATOM 781 NH2 ARG A 53 15.265 -2.934 4.765 1.00 0.00 N ATOM 0 H ARG A 53 11.006 1.953 3.218 1.00 0.00 H new ATOM 0 HA ARG A 53 12.861 0.013 4.460 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.209 0.781 5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.125 -0.855 4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.248 0.019 6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.689 -0.611 7.157 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.856 -2.611 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.343 -2.584 5.435 1.00 0.00 H new ATOM 0 HE ARG A 53 13.903 -1.187 5.927 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.328 -4.265 5.129 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.777 -4.951 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 53 15.775 -2.074 4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.734 -3.707 4.293 1.00 0.00 H new ATOM 795 N ILE A 54 10.577 -0.331 2.086 1.00 0.00 N ATOM 796 CA ILE A 54 10.246 -1.060 0.873 1.00 0.00 C ATOM 797 C ILE A 54 11.060 -0.496 -0.293 1.00 0.00 C ATOM 798 O ILE A 54 10.663 0.490 -0.912 1.00 0.00 O ATOM 799 CB ILE A 54 8.735 -1.044 0.634 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.992 -1.738 1.777 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.389 -1.651 -0.727 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.683 -1.014 2.099 1.00 0.00 C ATOM 0 H ILE A 54 9.911 0.398 2.341 1.00 0.00 H new ATOM 0 HA ILE A 54 10.518 -2.111 0.973 1.00 0.00 H new ATOM 0 HB ILE A 54 8.402 -0.006 0.617 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.782 -2.772 1.504 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.625 -1.764 2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.309 -1.627 -0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.874 -1.076 -1.516 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.738 -2.683 -0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.174 -1.528 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.898 0.013 2.395 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.043 -1.011 1.217 1.00 0.00 H new