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 139:sc= 0.451 USER MOD Set 1.2: A 45 THR OG1 : rot 42:sc= -0.116! USER MOD Set 2.1: A 14 ASN : amide:sc= -0.0073 X(o=-0.53,f=-0.46) USER MOD Set 2.2: A 29 TYR OH : rot -92:sc= -0.523 USER MOD Single : A 16 MET CE :methyl -125:sc= -0.0622 (180deg=-3.21!) USER MOD Single : A 18 HIS : no HD1:sc= -0.447 K(o=-0.45,f=-1.2!) USER MOD Single : A 19 GLN : amide:sc=-0.00464 X(o=-0.0046,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.63 K(o=-1.6,f=-6!) USER MOD Single : A 23 MET CE :methyl -110:sc= -0.42 (180deg=-3.03!) USER MOD Single : A 26 GLN : amide:sc=-0.00548 K(o=-0.0055,f=-1.1) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -1.59! C(o=-1.6!,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 54:sc= 1.25 USER MOD Single : A 46 THR OG1 : rot -88:sc= 0.699 USER MOD Single : A 48 ASN : amide:sc= -5.23! K(o=-5.2!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.823 -1.247 -2.650 1.00 0.00 N ATOM 149 CA ASN A 14 -7.451 -0.773 -3.972 1.00 0.00 C ATOM 150 C ASN A 14 -7.514 0.755 -3.997 1.00 0.00 C ATOM 151 O ASN A 14 -6.659 1.406 -4.595 1.00 0.00 O ATOM 152 CB ASN A 14 -8.411 -1.304 -5.038 1.00 0.00 C ATOM 153 CG ASN A 14 -7.687 -2.233 -6.014 1.00 0.00 C ATOM 154 OD1 ASN A 14 -6.816 -1.829 -6.767 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.095 -3.498 -5.960 1.00 0.00 N ATOM 0 HA ASN A 14 -6.443 -1.128 -4.186 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.230 -1.841 -4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.852 -0.470 -5.584 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.674 -4.196 -6.572 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.829 -3.770 -5.306 1.00 0.00 H new ATOM 162 N ALA A 15 -8.537 1.284 -3.341 1.00 0.00 N ATOM 163 CA ALA A 15 -8.723 2.724 -3.280 1.00 0.00 C ATOM 164 C ALA A 15 -7.569 3.351 -2.496 1.00 0.00 C ATOM 165 O ALA A 15 -6.933 4.293 -2.966 1.00 0.00 O ATOM 166 CB ALA A 15 -10.087 3.037 -2.661 1.00 0.00 C ATOM 0 H ALA A 15 -9.245 0.741 -2.847 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.713 3.155 -4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.227 4.117 -2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.874 2.595 -3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.133 2.622 -1.654 1.00 0.00 H new ATOM 172 N MET A 16 -7.332 2.802 -1.313 1.00 0.00 N ATOM 173 CA MET A 16 -6.266 3.296 -0.459 1.00 0.00 C ATOM 174 C MET A 16 -4.965 3.463 -1.247 1.00 0.00 C ATOM 175 O MET A 16 -4.376 4.543 -1.258 1.00 0.00 O ATOM 176 CB MET A 16 -6.042 2.317 0.696 1.00 0.00 C ATOM 177 CG MET A 16 -7.166 2.421 1.728 1.00 0.00 C ATOM 178 SD MET A 16 -6.515 2.149 3.368 1.00 0.00 S ATOM 179 CE MET A 16 -6.108 0.415 3.256 1.00 0.00 C ATOM 0 H MET A 16 -7.860 2.020 -0.926 1.00 0.00 H new ATOM 0 HA MET A 16 -6.560 4.271 -0.069 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.991 1.299 0.310 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.085 2.525 1.174 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.633 3.404 1.672 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.941 1.687 1.509 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.602 -0.127 4.062 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.445 0.023 2.296 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.029 0.288 3.341 1.00 0.00 H new ATOM 189 N ALA A 17 -4.555 2.378 -1.887 1.00 0.00 N ATOM 190 CA ALA A 17 -3.335 2.390 -2.676 1.00 0.00 C ATOM 191 C ALA A 17 -3.271 3.685 -3.489 1.00 0.00 C ATOM 192 O ALA A 17 -2.372 4.501 -3.294 1.00 0.00 O ATOM 193 CB ALA A 17 -3.286 1.143 -3.561 1.00 0.00 C ATOM 0 H ALA A 17 -5.046 1.484 -1.875 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.459 2.364 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.371 1.153 -4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.304 0.251 -2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.149 1.136 -4.227 1.00 0.00 H new ATOM 199 N HIS A 18 -4.238 3.833 -4.382 1.00 0.00 N ATOM 200 CA HIS A 18 -4.304 5.015 -5.225 1.00 0.00 C ATOM 201 C HIS A 18 -3.942 6.253 -4.403 1.00 0.00 C ATOM 202 O HIS A 18 -2.947 6.919 -4.683 1.00 0.00 O ATOM 203 CB HIS A 18 -5.674 5.128 -5.896 1.00 0.00 C ATOM 204 CG HIS A 18 -6.113 6.549 -6.161 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.289 7.490 -6.754 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.296 7.178 -5.907 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.956 8.630 -6.848 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.200 8.436 -6.322 1.00 0.00 N ATOM 0 H HIS A 18 -4.983 3.154 -4.540 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.575 4.932 -6.031 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.651 4.584 -6.840 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.417 4.641 -5.265 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.164 6.729 -5.446 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.581 9.552 -7.268 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.935 9.141 -6.258 1.00 0.00 H new ATOM 216 N GLN A 19 -4.770 6.523 -3.404 1.00 0.00 N ATOM 217 CA GLN A 19 -4.549 7.669 -2.539 1.00 0.00 C ATOM 218 C GLN A 19 -3.061 7.810 -2.213 1.00 0.00 C ATOM 219 O GLN A 19 -2.509 8.907 -2.277 1.00 0.00 O ATOM 220 CB GLN A 19 -5.383 7.560 -1.260 1.00 0.00 C ATOM 221 CG GLN A 19 -6.502 8.603 -1.244 1.00 0.00 C ATOM 222 CD GLN A 19 -7.214 8.622 0.110 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.968 7.728 0.457 1.00 0.00 O ATOM 224 NE2 GLN A 19 -6.933 9.688 0.854 1.00 0.00 N ATOM 0 H GLN A 19 -5.594 5.968 -3.175 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.871 8.566 -3.068 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.812 6.561 -1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.741 7.697 -0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.088 9.589 -1.455 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.220 8.383 -2.034 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.293 10.400 0.503 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.358 9.793 1.775 1.00 0.00 H new ATOM 233 N ILE A 20 -2.454 6.683 -1.870 1.00 0.00 N ATOM 234 CA ILE A 20 -1.040 6.667 -1.534 1.00 0.00 C ATOM 235 C ILE A 20 -0.221 7.014 -2.778 1.00 0.00 C ATOM 236 O ILE A 20 0.572 7.955 -2.762 1.00 0.00 O ATOM 237 CB ILE A 20 -0.656 5.330 -0.898 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.387 5.125 0.431 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.861 5.213 -0.742 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.114 3.730 0.997 1.00 0.00 C ATOM 0 H ILE A 20 -2.915 5.775 -1.818 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.818 7.426 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.973 4.530 -1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.066 5.881 1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.459 5.259 0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.107 4.253 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.334 5.282 -1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.225 6.020 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.645 3.610 1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.458 2.976 0.289 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.044 3.608 1.165 1.00 0.00 H new ATOM 252 N GLN A 21 -0.439 6.236 -3.828 1.00 0.00 N ATOM 253 CA GLN A 21 0.269 6.449 -5.078 1.00 0.00 C ATOM 254 C GLN A 21 0.427 7.947 -5.350 1.00 0.00 C ATOM 255 O GLN A 21 1.487 8.394 -5.787 1.00 0.00 O ATOM 256 CB GLN A 21 -0.445 5.754 -6.239 1.00 0.00 C ATOM 257 CG GLN A 21 0.533 5.429 -7.369 1.00 0.00 C ATOM 258 CD GLN A 21 0.731 6.636 -8.288 1.00 0.00 C ATOM 259 OE1 GLN A 21 0.194 7.710 -8.069 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.529 6.402 -9.326 1.00 0.00 N ATOM 0 H GLN A 21 -1.097 5.456 -3.838 1.00 0.00 H new ATOM 0 HA GLN A 21 1.262 6.008 -4.990 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.915 4.836 -5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.242 6.395 -6.616 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.492 5.126 -6.949 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.158 4.585 -7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.947 5.480 -9.451 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.723 7.145 -9.997 1.00 0.00 H new ATOM 269 N GLU A 22 -0.642 8.681 -5.081 1.00 0.00 N ATOM 270 CA GLU A 22 -0.636 10.118 -5.291 1.00 0.00 C ATOM 271 C GLU A 22 0.499 10.766 -4.494 1.00 0.00 C ATOM 272 O GLU A 22 1.368 11.422 -5.067 1.00 0.00 O ATOM 273 CB GLU A 22 -1.986 10.733 -4.919 1.00 0.00 C ATOM 274 CG GLU A 22 -3.033 10.452 -5.999 1.00 0.00 C ATOM 275 CD GLU A 22 -3.160 11.636 -6.960 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.459 12.742 -6.461 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.955 11.407 -8.172 1.00 0.00 O ATOM 0 H GLU A 22 -1.519 8.307 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.466 10.309 -6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.324 10.327 -3.965 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.875 11.809 -4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.756 9.556 -6.555 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.998 10.252 -5.532 1.00 0.00 H new ATOM 284 N MET A 23 0.455 10.559 -3.187 1.00 0.00 N ATOM 285 CA MET A 23 1.468 11.115 -2.306 1.00 0.00 C ATOM 286 C MET A 23 2.823 10.442 -2.537 1.00 0.00 C ATOM 287 O MET A 23 3.860 11.103 -2.517 1.00 0.00 O ATOM 288 CB MET A 23 1.042 10.919 -0.850 1.00 0.00 C ATOM 289 CG MET A 23 0.030 11.985 -0.426 1.00 0.00 C ATOM 290 SD MET A 23 0.340 12.487 1.258 1.00 0.00 S ATOM 291 CE MET A 23 -0.218 11.028 2.123 1.00 0.00 C ATOM 0 H MET A 23 -0.267 10.014 -2.716 1.00 0.00 H new ATOM 0 HA MET A 23 1.569 12.178 -2.524 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.605 9.928 -0.726 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.917 10.965 -0.202 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.098 12.847 -1.089 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.983 11.593 -0.516 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.140 11.253 2.659 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.401 10.228 1.406 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.546 10.711 2.833 1.00 0.00 H new ATOM 301 N PHE A 24 2.770 9.135 -2.750 1.00 0.00 N ATOM 302 CA PHE A 24 3.980 8.366 -2.985 1.00 0.00 C ATOM 303 C PHE A 24 3.871 7.552 -4.275 1.00 0.00 C ATOM 304 O PHE A 24 3.608 6.351 -4.236 1.00 0.00 O ATOM 305 CB PHE A 24 4.137 7.407 -1.803 1.00 0.00 C ATOM 306 CG PHE A 24 3.977 8.074 -0.435 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.749 8.484 -0.018 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.063 8.257 0.364 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.601 9.104 1.252 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.914 8.876 1.633 1.00 0.00 C ATOM 311 CZ PHE A 24 3.686 9.286 2.050 1.00 0.00 C ATOM 0 H PHE A 24 1.908 8.590 -2.765 1.00 0.00 H new ATOM 0 HA PHE A 24 4.834 9.037 -3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.400 6.609 -1.895 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.121 6.940 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.887 8.338 -0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.038 7.931 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.626 9.431 1.583 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.776 9.021 2.267 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.573 9.756 3.016 1.00 0.00 H new ATOM 321 N PRO A 25 4.085 8.256 -5.419 1.00 0.00 N ATOM 322 CA PRO A 25 4.013 7.612 -6.719 1.00 0.00 C ATOM 323 C PRO A 25 5.254 6.754 -6.975 1.00 0.00 C ATOM 324 O PRO A 25 5.170 5.714 -7.626 1.00 0.00 O ATOM 325 CB PRO A 25 3.862 8.750 -7.715 1.00 0.00 C ATOM 326 CG PRO A 25 4.321 10.004 -6.987 1.00 0.00 C ATOM 327 CD PRO A 25 4.399 9.679 -5.504 1.00 0.00 C ATOM 0 HA PRO A 25 3.176 6.918 -6.799 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.465 8.572 -8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.827 8.846 -8.045 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.293 10.327 -7.359 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.624 10.824 -7.162 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.391 9.890 -5.104 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.690 10.276 -4.930 1.00 0.00 H new ATOM 335 N GLN A 26 6.376 7.222 -6.450 1.00 0.00 N ATOM 336 CA GLN A 26 7.633 6.511 -6.613 1.00 0.00 C ATOM 337 C GLN A 26 7.423 5.009 -6.411 1.00 0.00 C ATOM 338 O GLN A 26 7.788 4.207 -7.269 1.00 0.00 O ATOM 339 CB GLN A 26 8.696 7.050 -5.654 1.00 0.00 C ATOM 340 CG GLN A 26 8.244 6.911 -4.200 1.00 0.00 C ATOM 341 CD GLN A 26 9.122 7.751 -3.270 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.091 8.368 -3.679 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.730 7.740 -1.999 1.00 0.00 N ATOM 0 H GLN A 26 6.441 8.085 -5.911 1.00 0.00 H new ATOM 0 HA GLN A 26 7.992 6.674 -7.629 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.631 6.509 -5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.895 8.098 -5.878 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.205 7.226 -4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.288 5.864 -3.900 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.909 7.202 -1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.251 8.270 -1.300 1.00 0.00 H new ATOM 352 N VAL A 27 6.835 4.674 -5.272 1.00 0.00 N ATOM 353 CA VAL A 27 6.572 3.282 -4.947 1.00 0.00 C ATOM 354 C VAL A 27 5.537 2.722 -5.924 1.00 0.00 C ATOM 355 O VAL A 27 4.587 3.411 -6.291 1.00 0.00 O ATOM 356 CB VAL A 27 6.141 3.160 -3.484 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.857 3.950 -3.222 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.973 1.693 -3.083 1.00 0.00 C ATOM 0 H VAL A 27 6.533 5.342 -4.563 1.00 0.00 H new ATOM 0 HA VAL A 27 7.478 2.686 -5.056 1.00 0.00 H new ATOM 0 HB VAL A 27 6.930 3.589 -2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.573 3.846 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.025 5.003 -3.450 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.057 3.565 -3.855 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.666 1.634 -2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.213 1.229 -3.711 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.920 1.169 -3.213 1.00 0.00 H new ATOM 368 N PRO A 28 5.762 1.443 -6.328 1.00 0.00 N ATOM 369 CA PRO A 28 4.860 0.781 -7.255 1.00 0.00 C ATOM 370 C PRO A 28 3.562 0.369 -6.558 1.00 0.00 C ATOM 371 O PRO A 28 3.557 0.091 -5.360 1.00 0.00 O ATOM 372 CB PRO A 28 5.647 -0.403 -7.793 1.00 0.00 C ATOM 373 CG PRO A 28 6.782 -0.631 -6.807 1.00 0.00 C ATOM 374 CD PRO A 28 6.876 0.595 -5.914 1.00 0.00 C ATOM 0 HA PRO A 28 4.541 1.433 -8.068 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.016 -1.288 -7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.032 -0.195 -8.791 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.596 -1.524 -6.211 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.721 -0.791 -7.336 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.797 0.325 -4.861 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.831 1.105 -6.042 1.00 0.00 H new ATOM 382 N TYR A 29 2.491 0.343 -7.338 1.00 0.00 N ATOM 383 CA TYR A 29 1.190 -0.030 -6.811 1.00 0.00 C ATOM 384 C TYR A 29 1.199 -1.471 -6.296 1.00 0.00 C ATOM 385 O TYR A 29 0.728 -1.743 -5.192 1.00 0.00 O ATOM 386 CB TYR A 29 0.213 0.073 -7.984 1.00 0.00 C ATOM 387 CG TYR A 29 -1.239 0.312 -7.567 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.599 1.505 -6.975 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.188 -0.666 -7.782 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.966 1.730 -6.582 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.555 -0.442 -7.389 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.877 0.746 -6.808 1.00 0.00 C ATOM 393 OH TYR A 29 -5.168 0.958 -6.437 1.00 0.00 O ATOM 0 H TYR A 29 2.498 0.574 -8.331 1.00 0.00 H new ATOM 0 HA TYR A 29 0.914 0.618 -5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.531 0.885 -8.637 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.266 -0.845 -8.569 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.856 2.270 -6.806 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.906 -1.600 -8.245 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.261 2.660 -6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.308 -1.199 -7.552 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.306 0.621 -5.527 1.00 0.00 H new ATOM 403 N HIS A 30 1.741 -2.356 -7.119 1.00 0.00 N ATOM 404 CA HIS A 30 1.819 -3.762 -6.761 1.00 0.00 C ATOM 405 C HIS A 30 2.247 -3.896 -5.298 1.00 0.00 C ATOM 406 O HIS A 30 1.561 -4.537 -4.503 1.00 0.00 O ATOM 407 CB HIS A 30 2.741 -4.517 -7.720 1.00 0.00 C ATOM 408 CG HIS A 30 3.140 -5.890 -7.234 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.244 -6.940 -7.134 1.00 0.00 N ATOM 410 CD2 HIS A 30 4.348 -6.374 -6.824 1.00 0.00 C ATOM 411 CE1 HIS A 30 2.894 -8.002 -6.682 1.00 0.00 C ATOM 412 NE2 HIS A 30 4.197 -7.649 -6.489 1.00 0.00 N ATOM 0 H HIS A 30 2.131 -2.127 -8.033 1.00 0.00 H new ATOM 0 HA HIS A 30 0.835 -4.221 -6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.243 -4.615 -8.685 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.641 -3.925 -7.884 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.271 -5.814 -6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.467 -8.977 -6.498 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.934 -8.264 -6.144 1.00 0.00 H new ATOM 420 N LEU A 31 3.378 -3.280 -4.987 1.00 0.00 N ATOM 421 CA LEU A 31 3.906 -3.323 -3.634 1.00 0.00 C ATOM 422 C LEU A 31 2.891 -2.697 -2.675 1.00 0.00 C ATOM 423 O LEU A 31 2.484 -3.326 -1.699 1.00 0.00 O ATOM 424 CB LEU A 31 5.288 -2.670 -3.577 1.00 0.00 C ATOM 425 CG LEU A 31 6.461 -3.541 -4.033 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.717 -2.696 -4.257 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.708 -4.686 -3.048 1.00 0.00 C ATOM 0 H LEU A 31 3.943 -2.748 -5.649 1.00 0.00 H new ATOM 0 HA LEU A 31 4.053 -4.355 -3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.269 -1.770 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.475 -2.351 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 31 6.201 -3.991 -4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.535 -3.339 -4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.520 -1.947 -5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.992 -2.199 -3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.546 -5.290 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.938 -4.277 -2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.815 -5.308 -2.982 1.00 0.00 H new ATOM 439 N VAL A 32 2.510 -1.467 -2.987 1.00 0.00 N ATOM 440 CA VAL A 32 1.550 -0.750 -2.166 1.00 0.00 C ATOM 441 C VAL A 32 0.424 -1.701 -1.757 1.00 0.00 C ATOM 442 O VAL A 32 0.236 -1.974 -0.573 1.00 0.00 O ATOM 443 CB VAL A 32 1.047 0.489 -2.910 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.302 0.952 -2.354 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.078 1.617 -2.857 1.00 0.00 C ATOM 0 H VAL A 32 2.849 -0.949 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 32 2.022 -0.393 -1.250 1.00 0.00 H new ATOM 0 HB VAL A 32 0.903 0.216 -3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.637 1.834 -2.900 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.036 0.154 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.195 1.198 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.695 2.485 -3.393 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.269 1.887 -1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.006 1.284 -3.322 1.00 0.00 H new ATOM 455 N LEU A 33 -0.297 -2.180 -2.761 1.00 0.00 N ATOM 456 CA LEU A 33 -1.400 -3.095 -2.521 1.00 0.00 C ATOM 457 C LEU A 33 -0.961 -4.162 -1.517 1.00 0.00 C ATOM 458 O LEU A 33 -1.452 -4.197 -0.389 1.00 0.00 O ATOM 459 CB LEU A 33 -1.917 -3.668 -3.842 1.00 0.00 C ATOM 460 CG LEU A 33 -2.927 -2.803 -4.598 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.095 -3.290 -6.039 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.263 -2.744 -3.855 1.00 0.00 C ATOM 0 H LEU A 33 -0.138 -1.951 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.244 -2.567 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.064 -3.850 -4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.376 -4.636 -3.641 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.538 -1.786 -4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.818 -2.658 -6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.136 -3.239 -6.554 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.451 -4.320 -6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.963 -2.123 -4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.670 -3.751 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.110 -2.317 -2.864 1.00 0.00 H new ATOM 474 N GLN A 34 -0.043 -5.007 -1.962 1.00 0.00 N ATOM 475 CA GLN A 34 0.467 -6.073 -1.116 1.00 0.00 C ATOM 476 C GLN A 34 0.636 -5.575 0.321 1.00 0.00 C ATOM 477 O GLN A 34 -0.086 -6.003 1.219 1.00 0.00 O ATOM 478 CB GLN A 34 1.784 -6.625 -1.664 1.00 0.00 C ATOM 479 CG GLN A 34 1.924 -8.117 -1.355 1.00 0.00 C ATOM 480 CD GLN A 34 3.284 -8.421 -0.725 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.604 -7.980 0.367 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.065 -9.198 -1.471 1.00 0.00 N ATOM 0 H GLN A 34 0.361 -4.975 -2.898 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.257 -6.888 -1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.828 -6.467 -2.742 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.621 -6.080 -1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.128 -8.428 -0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.807 -8.695 -2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.736 -9.533 -2.376 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.993 -9.459 -1.138 1.00 0.00 H new ATOM 491 N ASP A 35 1.596 -4.678 0.493 1.00 0.00 N ATOM 492 CA ASP A 35 1.869 -4.117 1.805 1.00 0.00 C ATOM 493 C ASP A 35 0.548 -3.747 2.483 1.00 0.00 C ATOM 494 O ASP A 35 0.377 -3.970 3.680 1.00 0.00 O ATOM 495 CB ASP A 35 2.716 -2.847 1.696 1.00 0.00 C ATOM 496 CG ASP A 35 3.525 -2.500 2.947 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.536 -3.198 3.181 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.115 -1.545 3.641 1.00 0.00 O ATOM 0 H ASP A 35 2.194 -4.326 -0.254 1.00 0.00 H new ATOM 0 HA ASP A 35 2.412 -4.864 2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.403 -2.957 0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.059 -2.009 1.463 1.00 0.00 H new ATOM 503 N LEU A 36 -0.352 -3.189 1.687 1.00 0.00 N ATOM 504 CA LEU A 36 -1.653 -2.787 2.195 1.00 0.00 C ATOM 505 C LEU A 36 -2.374 -4.010 2.764 1.00 0.00 C ATOM 506 O LEU A 36 -2.987 -3.934 3.828 1.00 0.00 O ATOM 507 CB LEU A 36 -2.447 -2.053 1.112 1.00 0.00 C ATOM 508 CG LEU A 36 -2.819 -0.602 1.421 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.618 0.326 1.225 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.027 -0.158 0.595 1.00 0.00 C ATOM 0 H LEU A 36 -0.206 -3.006 0.694 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.540 -2.075 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.867 -2.070 0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.364 -2.610 0.922 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.106 -0.539 2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.910 1.352 1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.811 0.023 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.276 0.266 0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.270 0.877 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.792 -0.240 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.881 -0.794 0.828 1.00 0.00 H new ATOM 522 N GLN A 37 -2.276 -5.109 2.031 1.00 0.00 N ATOM 523 CA GLN A 37 -2.912 -6.347 2.450 1.00 0.00 C ATOM 524 C GLN A 37 -2.255 -6.876 3.726 1.00 0.00 C ATOM 525 O GLN A 37 -2.758 -7.811 4.347 1.00 0.00 O ATOM 526 CB GLN A 37 -2.863 -7.393 1.334 1.00 0.00 C ATOM 527 CG GLN A 37 -3.997 -7.177 0.330 1.00 0.00 C ATOM 528 CD GLN A 37 -5.093 -8.230 0.506 1.00 0.00 C ATOM 529 OE1 GLN A 37 -5.045 -9.313 -0.055 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.080 -7.854 1.314 1.00 0.00 N ATOM 0 H GLN A 37 -1.766 -5.168 1.150 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.961 -6.140 2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.903 -7.338 0.821 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.938 -8.392 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.420 -6.181 0.462 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.603 -7.224 -0.685 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.058 -6.933 1.752 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.859 -8.487 1.496 1.00 0.00 H new ATOM 539 N LEU A 38 -1.140 -6.254 4.081 1.00 0.00 N ATOM 540 CA LEU A 38 -0.408 -6.650 5.272 1.00 0.00 C ATOM 541 C LEU A 38 -0.635 -5.612 6.373 1.00 0.00 C ATOM 542 O LEU A 38 -1.139 -5.940 7.447 1.00 0.00 O ATOM 543 CB LEU A 38 1.067 -6.884 4.942 1.00 0.00 C ATOM 544 CG LEU A 38 1.369 -7.363 3.521 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.795 -7.907 3.417 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.330 -8.384 3.054 1.00 0.00 C ATOM 0 H LEU A 38 -0.726 -5.478 3.564 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.781 -7.602 5.649 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.609 -5.954 5.113 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.464 -7.618 5.643 1.00 0.00 H new ATOM 0 HG LEU A 38 1.302 -6.506 2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.984 -8.241 2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.504 -7.122 3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.915 -8.747 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.568 -8.708 2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.340 -9.245 3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.660 -7.927 3.066 1.00 0.00 H new ATOM 558 N THR A 39 -0.252 -4.381 6.070 1.00 0.00 N ATOM 559 CA THR A 39 -0.408 -3.293 7.020 1.00 0.00 C ATOM 560 C THR A 39 -1.886 -2.937 7.187 1.00 0.00 C ATOM 561 O THR A 39 -2.355 -2.723 8.304 1.00 0.00 O ATOM 562 CB THR A 39 0.449 -2.119 6.540 1.00 0.00 C ATOM 563 OG1 THR A 39 0.055 -1.934 5.183 1.00 0.00 O ATOM 564 CG2 THR A 39 1.934 -2.477 6.451 1.00 0.00 C ATOM 0 H THR A 39 0.166 -4.113 5.179 1.00 0.00 H new ATOM 0 HA THR A 39 -0.062 -3.583 8.012 1.00 0.00 H new ATOM 0 HB THR A 39 0.319 -1.274 7.216 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.009 -0.976 4.989 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.497 -1.610 6.106 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.296 -2.777 7.435 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.068 -3.300 5.749 1.00 0.00 H new ATOM 572 N ARG A 40 -2.580 -2.886 6.060 1.00 0.00 N ATOM 573 CA ARG A 40 -3.996 -2.560 6.067 1.00 0.00 C ATOM 574 C ARG A 40 -4.214 -1.151 6.621 1.00 0.00 C ATOM 575 O ARG A 40 -5.169 -0.910 7.357 1.00 0.00 O ATOM 576 CB ARG A 40 -4.788 -3.561 6.912 1.00 0.00 C ATOM 577 CG ARG A 40 -4.869 -4.921 6.217 1.00 0.00 C ATOM 578 CD ARG A 40 -6.140 -5.031 5.372 1.00 0.00 C ATOM 579 NE ARG A 40 -6.759 -6.362 5.560 1.00 0.00 N ATOM 580 CZ ARG A 40 -7.277 -6.793 6.718 1.00 0.00 C ATOM 581 NH1 ARG A 40 -7.254 -6.001 7.798 1.00 0.00 N ATOM 582 NH2 ARG A 40 -7.819 -8.017 6.795 1.00 0.00 N ATOM 0 H ARG A 40 -2.188 -3.065 5.135 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.352 -2.609 5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.314 -3.674 7.887 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.793 -3.178 7.089 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.993 -5.062 5.583 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.854 -5.716 6.963 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.845 -4.250 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.901 -4.877 4.320 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.793 -6.991 4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.842 -5.070 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.648 -6.329 8.680 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.837 -8.620 5.972 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.213 -8.346 7.676 1.00 0.00 H new ATOM 596 N SER A 41 -3.312 -0.256 6.245 1.00 0.00 N ATOM 597 CA SER A 41 -3.394 1.123 6.695 1.00 0.00 C ATOM 598 C SER A 41 -2.354 1.975 5.963 1.00 0.00 C ATOM 599 O SER A 41 -1.167 1.923 6.284 1.00 0.00 O ATOM 600 CB SER A 41 -3.191 1.222 8.208 1.00 0.00 C ATOM 601 OG SER A 41 -4.401 0.996 8.925 1.00 0.00 O ATOM 0 H SER A 41 -2.521 -0.459 5.634 1.00 0.00 H new ATOM 0 HA SER A 41 -4.391 1.499 6.464 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.443 0.494 8.522 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.801 2.209 8.458 1.00 0.00 H new ATOM 0 HG SER A 41 -4.793 0.143 8.644 1.00 0.00 H new ATOM 607 N VAL A 42 -2.837 2.738 4.994 1.00 0.00 N ATOM 608 CA VAL A 42 -1.964 3.599 4.214 1.00 0.00 C ATOM 609 C VAL A 42 -0.925 4.236 5.139 1.00 0.00 C ATOM 610 O VAL A 42 0.193 4.528 4.715 1.00 0.00 O ATOM 611 CB VAL A 42 -2.795 4.631 3.448 1.00 0.00 C ATOM 612 CG1 VAL A 42 -3.978 3.966 2.742 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.269 5.751 4.376 1.00 0.00 C ATOM 0 H VAL A 42 -3.822 2.778 4.731 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.422 3.018 3.467 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.157 5.076 2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.552 4.721 2.205 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.609 3.221 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.617 3.481 3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.857 6.471 3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.883 5.329 5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.405 6.252 4.812 1.00 0.00 H new ATOM 623 N GLU A 43 -1.330 4.434 6.385 1.00 0.00 N ATOM 624 CA GLU A 43 -0.448 5.031 7.373 1.00 0.00 C ATOM 625 C GLU A 43 0.756 4.122 7.628 1.00 0.00 C ATOM 626 O GLU A 43 1.892 4.495 7.341 1.00 0.00 O ATOM 627 CB GLU A 43 -1.199 5.324 8.673 1.00 0.00 C ATOM 628 CG GLU A 43 -1.079 6.801 9.055 1.00 0.00 C ATOM 629 CD GLU A 43 -2.040 7.153 10.193 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.234 6.812 10.053 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.558 7.755 11.176 1.00 0.00 O ATOM 0 H GLU A 43 -2.258 4.191 6.733 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.085 5.981 6.980 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.250 5.059 8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.800 4.704 9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.055 7.020 9.358 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.294 7.424 8.187 1.00 0.00 H new ATOM 638 N ILE A 44 0.465 2.946 8.166 1.00 0.00 N ATOM 639 CA ILE A 44 1.510 1.981 8.463 1.00 0.00 C ATOM 640 C ILE A 44 2.196 1.562 7.162 1.00 0.00 C ATOM 641 O ILE A 44 3.316 1.052 7.183 1.00 0.00 O ATOM 642 CB ILE A 44 0.942 0.807 9.265 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.487 1.261 10.653 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.947 -0.344 9.338 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.902 0.711 10.982 1.00 0.00 C ATOM 0 H ILE A 44 -0.479 2.640 8.404 1.00 0.00 H new ATOM 0 HA ILE A 44 2.275 2.430 9.096 1.00 0.00 H new ATOM 0 HB ILE A 44 0.061 0.432 8.745 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.203 0.923 11.403 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.470 2.350 10.696 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.519 -1.165 9.913 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.179 -0.689 8.330 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.860 0.001 9.823 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.201 1.049 11.974 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.620 1.070 10.244 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.876 -0.379 10.962 1.00 0.00 H new ATOM 657 N THR A 45 1.497 1.792 6.060 1.00 0.00 N ATOM 658 CA THR A 45 2.026 1.445 4.752 1.00 0.00 C ATOM 659 C THR A 45 3.164 2.392 4.369 1.00 0.00 C ATOM 660 O THR A 45 4.243 1.947 3.980 1.00 0.00 O ATOM 661 CB THR A 45 0.865 1.455 3.756 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.181 0.765 4.434 1.00 0.00 O ATOM 663 CG2 THR A 45 1.143 0.591 2.524 1.00 0.00 C ATOM 0 H THR A 45 0.569 2.214 6.046 1.00 0.00 H new ATOM 0 HA THR A 45 2.463 0.447 4.754 1.00 0.00 H new ATOM 0 HB THR A 45 0.665 2.480 3.443 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.212 1.056 5.369 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.288 0.633 1.850 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.029 0.964 2.010 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.311 -0.441 2.833 1.00 0.00 H new ATOM 671 N THR A 46 2.885 3.682 4.491 1.00 0.00 N ATOM 672 CA THR A 46 3.873 4.695 4.162 1.00 0.00 C ATOM 673 C THR A 46 5.001 4.696 5.195 1.00 0.00 C ATOM 674 O THR A 46 6.151 4.980 4.863 1.00 0.00 O ATOM 675 CB THR A 46 3.151 6.040 4.050 1.00 0.00 C ATOM 676 OG1 THR A 46 2.380 6.120 5.246 1.00 0.00 O ATOM 677 CG2 THR A 46 2.106 6.053 2.932 1.00 0.00 C ATOM 0 H THR A 46 1.989 4.048 4.813 1.00 0.00 H new ATOM 0 HA THR A 46 4.351 4.485 3.205 1.00 0.00 H new ATOM 0 HB THR A 46 3.881 6.830 3.874 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.507 5.699 5.101 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.624 7.030 2.896 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.592 5.853 1.977 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.357 5.285 3.125 1.00 0.00 H new ATOM 685 N ASP A 47 4.634 4.374 6.426 1.00 0.00 N ATOM 686 CA ASP A 47 5.601 4.333 7.510 1.00 0.00 C ATOM 687 C ASP A 47 6.819 3.518 7.070 1.00 0.00 C ATOM 688 O ASP A 47 7.919 3.712 7.585 1.00 0.00 O ATOM 689 CB ASP A 47 5.008 3.666 8.752 1.00 0.00 C ATOM 690 CG ASP A 47 5.265 4.404 10.067 1.00 0.00 C ATOM 691 OD1 ASP A 47 4.451 5.297 10.385 1.00 0.00 O ATOM 692 OD2 ASP A 47 6.270 4.058 10.726 1.00 0.00 O ATOM 0 H ASP A 47 3.679 4.139 6.697 1.00 0.00 H new ATOM 0 HA ASP A 47 5.881 5.358 7.751 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.931 3.566 8.613 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.414 2.658 8.833 1.00 0.00 H new ATOM 697 N ASN A 48 6.581 2.623 6.123 1.00 0.00 N ATOM 698 CA ASN A 48 7.645 1.777 5.608 1.00 0.00 C ATOM 699 C ASN A 48 8.453 2.557 4.569 1.00 0.00 C ATOM 700 O ASN A 48 9.668 2.396 4.474 1.00 0.00 O ATOM 701 CB ASN A 48 7.077 0.530 4.927 1.00 0.00 C ATOM 702 CG ASN A 48 5.884 -0.025 5.708 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.932 -0.218 6.912 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.814 -0.272 4.957 1.00 0.00 N ATOM 0 H ASN A 48 5.667 2.465 5.699 1.00 0.00 H new ATOM 0 HA ASN A 48 8.272 1.475 6.447 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.769 0.775 3.911 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.852 -0.232 4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.966 -0.646 5.384 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.841 -0.088 3.954 1.00 0.00 H new ATOM 711 N ILE A 49 7.744 3.385 3.815 1.00 0.00 N ATOM 712 CA ILE A 49 8.380 4.190 2.787 1.00 0.00 C ATOM 713 C ILE A 49 8.997 5.435 3.428 1.00 0.00 C ATOM 714 O ILE A 49 10.199 5.667 3.309 1.00 0.00 O ATOM 715 CB ILE A 49 7.390 4.504 1.663 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.727 3.227 1.144 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.066 5.296 0.542 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.207 3.390 1.070 1.00 0.00 C ATOM 0 H ILE A 49 6.736 3.515 3.896 1.00 0.00 H new ATOM 0 HA ILE A 49 9.193 3.636 2.319 1.00 0.00 H new ATOM 0 HB ILE A 49 6.599 5.134 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.119 2.985 0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.975 2.392 1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.340 5.506 -0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.451 6.235 0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.889 4.712 0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.760 2.468 0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.816 3.608 2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.961 4.210 0.395 1.00 0.00 H new ATOM 730 N LEU A 50 8.147 6.202 4.094 1.00 0.00 N ATOM 731 CA LEU A 50 8.594 7.417 4.754 1.00 0.00 C ATOM 732 C LEU A 50 9.946 7.161 5.423 1.00 0.00 C ATOM 733 O LEU A 50 10.854 7.984 5.329 1.00 0.00 O ATOM 734 CB LEU A 50 7.520 7.930 5.715 1.00 0.00 C ATOM 735 CG LEU A 50 6.519 8.929 5.131 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.081 8.453 5.343 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.749 10.331 5.700 1.00 0.00 C ATOM 0 H LEU A 50 7.151 6.006 4.191 1.00 0.00 H new ATOM 0 HA LEU A 50 8.744 8.214 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.966 7.074 6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.015 8.398 6.566 1.00 0.00 H new ATOM 0 HG LEU A 50 6.683 8.987 4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.390 9.182 4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.940 7.490 4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.886 8.347 6.410 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.025 11.022 5.269 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.629 10.308 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.758 10.663 5.454 1.00 0.00 H new ATOM 749 N GLU A 51 10.036 6.015 6.083 1.00 0.00 N ATOM 750 CA GLU A 51 11.262 5.641 6.767 1.00 0.00 C ATOM 751 C GLU A 51 12.203 4.908 5.808 1.00 0.00 C ATOM 752 O GLU A 51 13.422 4.967 5.962 1.00 0.00 O ATOM 753 CB GLU A 51 10.962 4.786 8.000 1.00 0.00 C ATOM 754 CG GLU A 51 10.838 5.656 9.253 1.00 0.00 C ATOM 755 CD GLU A 51 11.832 5.212 10.329 1.00 0.00 C ATOM 756 OE1 GLU A 51 11.491 4.253 11.055 1.00 0.00 O ATOM 757 OE2 GLU A 51 12.909 5.843 10.402 1.00 0.00 O ATOM 0 H GLU A 51 9.280 5.334 6.158 1.00 0.00 H new ATOM 0 HA GLU A 51 11.757 6.550 7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.037 4.230 7.846 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.755 4.052 8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 51 11.018 6.700 8.995 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.822 5.595 9.644 1.00 0.00 H new ATOM 764 N GLY A 52 11.600 4.234 4.839 1.00 0.00 N ATOM 765 CA GLY A 52 12.369 3.491 3.855 1.00 0.00 C ATOM 766 C GLY A 52 12.656 2.070 4.343 1.00 0.00 C ATOM 767 O GLY A 52 13.645 1.835 5.036 1.00 0.00 O ATOM 0 H GLY A 52 10.589 4.187 4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.821 3.452 2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.308 4.008 3.656 1.00 0.00 H new ATOM 771 N ARG A 53 11.773 1.158 3.962 1.00 0.00 N ATOM 772 CA ARG A 53 11.919 -0.234 4.352 1.00 0.00 C ATOM 773 C ARG A 53 11.744 -1.147 3.137 1.00 0.00 C ATOM 774 O ARG A 53 12.605 -1.978 2.851 1.00 0.00 O ATOM 775 CB ARG A 53 10.894 -0.617 5.421 1.00 0.00 C ATOM 776 CG ARG A 53 11.587 -1.064 6.710 1.00 0.00 C ATOM 777 CD ARG A 53 11.027 -2.402 7.198 1.00 0.00 C ATOM 778 NE ARG A 53 12.050 -3.462 7.052 1.00 0.00 N ATOM 779 CZ ARG A 53 11.818 -4.764 7.263 1.00 0.00 C ATOM 780 NH1 ARG A 53 10.597 -5.177 7.629 1.00 0.00 N ATOM 781 NH2 ARG A 53 12.807 -5.655 7.107 1.00 0.00 N ATOM 0 H ARG A 53 10.954 1.356 3.387 1.00 0.00 H new ATOM 0 HA ARG A 53 12.920 -0.359 4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.245 0.234 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.258 -1.420 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.659 -1.156 6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.452 -0.306 7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.723 -2.320 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.136 -2.663 6.626 1.00 0.00 H new ATOM 0 HE ARG A 53 12.991 -3.183 6.773 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.844 -4.500 7.747 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.421 -6.169 7.790 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.737 -5.341 6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.630 -6.647 7.268 1.00 0.00 H new ATOM 795 N ILE A 54 10.624 -0.962 2.455 1.00 0.00 N ATOM 796 CA ILE A 54 10.325 -1.758 1.277 1.00 0.00 C ATOM 797 C ILE A 54 11.265 -1.353 0.140 1.00 0.00 C ATOM 798 O ILE A 54 10.988 -0.404 -0.591 1.00 0.00 O ATOM 799 CB ILE A 54 8.842 -1.647 0.917 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.961 -2.171 2.053 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.545 -2.350 -0.409 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.688 -1.333 2.192 1.00 0.00 C ATOM 0 H ILE A 54 9.912 -0.272 2.696 1.00 0.00 H new ATOM 0 HA ILE A 54 10.503 -2.815 1.477 1.00 0.00 H new ATOM 0 HB ILE A 54 8.602 -0.592 0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.697 -3.211 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.518 -2.150 2.989 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.484 -2.256 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.133 -1.891 -1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.806 -3.405 -0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.080 -1.727 3.006 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.955 -0.298 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.121 -1.376 1.262 1.00 0.00 H new