USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=6 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 -70:sc= 0.496 USER MOD Set 1.2: A 45 THR OG1 : rot -60:sc= -2.17! USER MOD Set 2.1: A 14 ASN : amide:sc= 0 X(o=0.63,f=0.52) USER MOD Set 2.2: A 29 TYR OH : rot -122:sc= 0.633 USER MOD Single : A 16 MET CE :methyl -134:sc=-0.00374 (180deg=-3.08!) USER MOD Single : A 18 HIS : no HD1:sc= -0.4 K(o=-0.4,f=-1.2!) USER MOD Single : A 19 GLN : amide:sc= -0.782 X(o=-0.78,f=-0.93) USER MOD Single : A 21 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.39) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0321 K(o=-0.032,f=-0.9) USER MOD Single : A 30 HIS : no HD1:sc= -0.632 K(o=-0.63,f=-0.12) USER MOD Single : A 34 GLN : amide:sc= -0.814 K(o=-0.81,f=-2.2!) USER MOD Single : A 37 GLN : amide:sc= -0.132 K(o=-0.13,f=-1.7!) USER MOD Single : A 41 SER OG : rot 21:sc= 1.22 USER MOD Single : A 46 THR OG1 : rot -48:sc= -0.286 USER MOD Single : A 48 ASN : amide:sc= -5.43! K(o=-5.4!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.627 -1.395 -2.757 1.00 0.00 N ATOM 149 CA ASN A 14 -7.305 -0.909 -4.088 1.00 0.00 C ATOM 150 C ASN A 14 -7.293 0.621 -4.079 1.00 0.00 C ATOM 151 O ASN A 14 -6.298 1.240 -4.451 1.00 0.00 O ATOM 152 CB ASN A 14 -8.348 -1.367 -5.109 1.00 0.00 C ATOM 153 CG ASN A 14 -7.753 -1.415 -6.518 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.043 -2.335 -6.889 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.081 -0.374 -7.279 1.00 0.00 N ATOM 0 HA ASN A 14 -6.329 -1.308 -4.365 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.722 -2.353 -4.835 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.200 -0.687 -5.093 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.733 -0.312 -8.236 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.680 0.362 -6.905 1.00 0.00 H new ATOM 162 N ALA A 15 -8.412 1.187 -3.650 1.00 0.00 N ATOM 163 CA ALA A 15 -8.543 2.633 -3.588 1.00 0.00 C ATOM 164 C ALA A 15 -7.359 3.215 -2.814 1.00 0.00 C ATOM 165 O ALA A 15 -6.567 3.979 -3.364 1.00 0.00 O ATOM 166 CB ALA A 15 -9.888 2.997 -2.956 1.00 0.00 C ATOM 0 H ALA A 15 -9.236 0.670 -3.342 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.526 3.063 -4.589 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.986 4.082 -2.909 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.697 2.585 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.940 2.584 -1.948 1.00 0.00 H new ATOM 172 N MET A 16 -7.274 2.832 -1.548 1.00 0.00 N ATOM 173 CA MET A 16 -6.200 3.306 -0.693 1.00 0.00 C ATOM 174 C MET A 16 -4.887 3.413 -1.470 1.00 0.00 C ATOM 175 O MET A 16 -4.229 4.452 -1.444 1.00 0.00 O ATOM 176 CB MET A 16 -6.020 2.343 0.483 1.00 0.00 C ATOM 177 CG MET A 16 -7.089 2.578 1.552 1.00 0.00 C ATOM 178 SD MET A 16 -7.895 1.038 1.958 1.00 0.00 S ATOM 179 CE MET A 16 -6.655 0.307 3.013 1.00 0.00 C ATOM 0 H MET A 16 -7.932 2.198 -1.094 1.00 0.00 H new ATOM 0 HA MET A 16 -6.465 4.297 -0.325 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.076 1.314 0.127 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.030 2.476 0.918 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.634 3.006 2.445 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.823 3.298 1.192 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.504 -0.735 2.730 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.717 0.852 2.904 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.985 0.356 4.051 1.00 0.00 H new ATOM 189 N ALA A 17 -4.544 2.325 -2.144 1.00 0.00 N ATOM 190 CA ALA A 17 -3.322 2.284 -2.928 1.00 0.00 C ATOM 191 C ALA A 17 -3.195 3.577 -3.736 1.00 0.00 C ATOM 192 O ALA A 17 -2.192 4.282 -3.634 1.00 0.00 O ATOM 193 CB ALA A 17 -3.326 1.039 -3.817 1.00 0.00 C ATOM 0 H ALA A 17 -5.092 1.465 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.451 2.216 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.409 1.009 -4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.387 0.147 -3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.185 1.073 -4.487 1.00 0.00 H new ATOM 199 N HIS A 18 -4.227 3.849 -4.522 1.00 0.00 N ATOM 200 CA HIS A 18 -4.244 5.045 -5.347 1.00 0.00 C ATOM 201 C HIS A 18 -3.946 6.271 -4.481 1.00 0.00 C ATOM 202 O HIS A 18 -2.957 6.967 -4.704 1.00 0.00 O ATOM 203 CB HIS A 18 -5.567 5.163 -6.106 1.00 0.00 C ATOM 204 CG HIS A 18 -6.017 6.585 -6.339 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.188 7.556 -6.873 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.217 7.190 -6.106 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.868 8.690 -6.953 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.125 8.461 -6.476 1.00 0.00 N ATOM 0 H HIS A 18 -5.057 3.262 -4.605 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.462 4.979 -6.104 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.467 4.662 -7.069 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.341 4.634 -5.550 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.094 6.715 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.493 9.630 -7.330 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.872 9.153 -6.414 1.00 0.00 H new ATOM 216 N GLN A 19 -4.820 6.496 -3.511 1.00 0.00 N ATOM 217 CA GLN A 19 -4.663 7.626 -2.610 1.00 0.00 C ATOM 218 C GLN A 19 -3.186 7.827 -2.264 1.00 0.00 C ATOM 219 O GLN A 19 -2.674 8.944 -2.339 1.00 0.00 O ATOM 220 CB GLN A 19 -5.502 7.438 -1.345 1.00 0.00 C ATOM 221 CG GLN A 19 -6.992 7.610 -1.645 1.00 0.00 C ATOM 222 CD GLN A 19 -7.823 6.548 -0.921 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.686 6.321 0.270 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.688 5.911 -1.705 1.00 0.00 N ATOM 0 H GLN A 19 -5.639 5.916 -3.329 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.023 8.522 -3.115 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.323 6.446 -0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.194 8.160 -0.589 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.316 8.604 -1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.161 7.539 -2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.752 6.150 -2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.288 5.183 -1.317 1.00 0.00 H new ATOM 233 N ILE A 20 -2.543 6.730 -1.893 1.00 0.00 N ATOM 234 CA ILE A 20 -1.135 6.773 -1.536 1.00 0.00 C ATOM 235 C ILE A 20 -0.315 7.184 -2.760 1.00 0.00 C ATOM 236 O ILE A 20 0.516 8.088 -2.679 1.00 0.00 O ATOM 237 CB ILE A 20 -0.698 5.441 -0.921 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.539 5.104 0.311 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.800 5.447 -0.609 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.538 3.598 0.580 1.00 0.00 C ATOM 0 H ILE A 20 -2.971 5.806 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.959 7.526 -0.768 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.871 4.653 -1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.146 5.632 1.180 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.562 5.450 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.085 4.489 -0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.363 5.609 -1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.021 6.247 0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.143 3.385 1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.954 3.074 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.516 3.260 0.751 1.00 0.00 H new ATOM 252 N GLN A 21 -0.576 6.501 -3.864 1.00 0.00 N ATOM 253 CA GLN A 21 0.128 6.784 -5.103 1.00 0.00 C ATOM 254 C GLN A 21 0.340 8.291 -5.262 1.00 0.00 C ATOM 255 O GLN A 21 1.422 8.733 -5.644 1.00 0.00 O ATOM 256 CB GLN A 21 -0.623 6.206 -6.305 1.00 0.00 C ATOM 257 CG GLN A 21 0.339 5.891 -7.452 1.00 0.00 C ATOM 258 CD GLN A 21 0.124 6.848 -8.627 1.00 0.00 C ATOM 259 OE1 GLN A 21 -0.990 7.128 -9.037 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.251 7.331 -9.143 1.00 0.00 N ATOM 0 H GLN A 21 -1.265 5.752 -3.927 1.00 0.00 H new ATOM 0 HA GLN A 21 1.105 6.302 -5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.150 5.299 -6.008 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.377 6.916 -6.643 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.368 5.967 -7.100 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.191 4.863 -7.784 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.151 7.055 -8.751 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.215 7.978 -9.931 1.00 0.00 H new ATOM 269 N GLU A 22 -0.712 9.038 -4.960 1.00 0.00 N ATOM 270 CA GLU A 22 -0.655 10.487 -5.063 1.00 0.00 C ATOM 271 C GLU A 22 0.489 11.036 -4.209 1.00 0.00 C ATOM 272 O GLU A 22 1.408 11.667 -4.727 1.00 0.00 O ATOM 273 CB GLU A 22 -1.990 11.118 -4.663 1.00 0.00 C ATOM 274 CG GLU A 22 -3.022 10.976 -5.785 1.00 0.00 C ATOM 275 CD GLU A 22 -3.093 12.251 -6.628 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.860 13.153 -6.229 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.378 12.294 -7.653 1.00 0.00 O ATOM 0 H GLU A 22 -1.608 8.668 -4.644 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.464 10.750 -6.103 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.365 10.641 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.843 12.173 -4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.760 10.130 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.002 10.763 -5.358 1.00 0.00 H new ATOM 284 N MET A 23 0.395 10.775 -2.913 1.00 0.00 N ATOM 285 CA MET A 23 1.411 11.235 -1.981 1.00 0.00 C ATOM 286 C MET A 23 2.754 10.558 -2.257 1.00 0.00 C ATOM 287 O MET A 23 3.779 11.228 -2.373 1.00 0.00 O ATOM 288 CB MET A 23 0.967 10.928 -0.550 1.00 0.00 C ATOM 289 CG MET A 23 -0.088 11.929 -0.076 1.00 0.00 C ATOM 290 SD MET A 23 -0.034 12.077 1.702 1.00 0.00 S ATOM 291 CE MET A 23 -1.310 10.912 2.150 1.00 0.00 C ATOM 0 H MET A 23 -0.369 10.251 -2.486 1.00 0.00 H new ATOM 0 HA MET A 23 1.535 12.310 -2.109 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.562 9.917 -0.500 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.829 10.960 0.117 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.089 12.901 -0.536 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.079 11.603 -0.392 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.409 10.880 3.235 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.257 11.222 1.709 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.045 9.922 1.780 1.00 0.00 H new ATOM 301 N PHE A 24 2.706 9.237 -2.353 1.00 0.00 N ATOM 302 CA PHE A 24 3.907 8.461 -2.612 1.00 0.00 C ATOM 303 C PHE A 24 3.754 7.622 -3.882 1.00 0.00 C ATOM 304 O PHE A 24 3.520 6.417 -3.810 1.00 0.00 O ATOM 305 CB PHE A 24 4.102 7.526 -1.417 1.00 0.00 C ATOM 306 CG PHE A 24 3.933 8.208 -0.058 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.692 8.557 0.377 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.022 8.466 0.714 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.535 9.190 1.639 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.865 9.099 1.975 1.00 0.00 C ATOM 311 CZ PHE A 24 3.624 9.448 2.411 1.00 0.00 C ATOM 0 H PHE A 24 1.854 8.685 -2.256 1.00 0.00 H new ATOM 0 HA PHE A 24 4.758 9.128 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.389 6.705 -1.491 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.099 7.088 -1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.827 8.353 -0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.007 8.189 0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.550 9.466 1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.730 9.304 2.588 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.504 9.930 3.370 1.00 0.00 H new ATOM 321 N PRO A 25 3.896 8.311 -5.047 1.00 0.00 N ATOM 322 CA PRO A 25 3.776 7.642 -6.331 1.00 0.00 C ATOM 323 C PRO A 25 5.022 6.807 -6.633 1.00 0.00 C ATOM 324 O PRO A 25 4.933 5.763 -7.277 1.00 0.00 O ATOM 325 CB PRO A 25 3.552 8.759 -7.337 1.00 0.00 C ATOM 326 CG PRO A 25 4.016 10.035 -6.653 1.00 0.00 C ATOM 327 CD PRO A 25 4.173 9.739 -5.171 1.00 0.00 C ATOM 0 HA PRO A 25 2.953 6.928 -6.358 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.116 8.579 -8.252 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.501 8.826 -7.618 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.962 10.373 -7.077 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.293 10.836 -6.808 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.178 9.979 -4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.479 10.330 -4.573 1.00 0.00 H new ATOM 335 N GLN A 26 6.155 7.297 -6.152 1.00 0.00 N ATOM 336 CA GLN A 26 7.417 6.609 -6.362 1.00 0.00 C ATOM 337 C GLN A 26 7.232 5.099 -6.203 1.00 0.00 C ATOM 338 O GLN A 26 7.600 4.328 -7.088 1.00 0.00 O ATOM 339 CB GLN A 26 8.493 7.133 -5.408 1.00 0.00 C ATOM 340 CG GLN A 26 8.052 6.986 -3.951 1.00 0.00 C ATOM 341 CD GLN A 26 8.945 7.810 -3.021 1.00 0.00 C ATOM 342 OE1 GLN A 26 9.951 8.372 -3.423 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.523 7.851 -1.761 1.00 0.00 N ATOM 0 H GLN A 26 6.225 8.163 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 26 7.752 6.809 -7.380 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.423 6.587 -5.567 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.698 8.181 -5.626 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.016 7.309 -3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.089 5.936 -3.660 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.672 7.358 -1.492 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.050 8.376 -1.063 1.00 0.00 H new ATOM 352 N VAL A 27 6.661 4.722 -5.068 1.00 0.00 N ATOM 353 CA VAL A 27 6.422 3.317 -4.782 1.00 0.00 C ATOM 354 C VAL A 27 5.419 2.759 -5.793 1.00 0.00 C ATOM 355 O VAL A 27 4.483 3.450 -6.191 1.00 0.00 O ATOM 356 CB VAL A 27 5.965 3.150 -3.331 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.847 4.137 -2.991 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.528 1.710 -3.057 1.00 0.00 C ATOM 0 H VAL A 27 6.357 5.364 -4.336 1.00 0.00 H new ATOM 0 HA VAL A 27 7.343 2.743 -4.887 1.00 0.00 H new ATOM 0 HB VAL A 27 6.814 3.371 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.541 3.997 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.207 5.156 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.995 3.962 -3.648 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.208 1.618 -2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.700 1.449 -3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.364 1.035 -3.240 1.00 0.00 H new ATOM 368 N PRO A 28 5.655 1.479 -6.189 1.00 0.00 N ATOM 369 CA PRO A 28 4.783 0.819 -7.146 1.00 0.00 C ATOM 370 C PRO A 28 3.461 0.410 -6.492 1.00 0.00 C ATOM 371 O PRO A 28 3.371 0.321 -5.269 1.00 0.00 O ATOM 372 CB PRO A 28 5.585 -0.366 -7.657 1.00 0.00 C ATOM 373 CG PRO A 28 6.686 -0.596 -6.635 1.00 0.00 C ATOM 374 CD PRO A 28 6.753 0.630 -5.739 1.00 0.00 C ATOM 0 HA PRO A 28 4.493 1.471 -7.970 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.955 -1.250 -7.758 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.003 -0.159 -8.642 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.479 -1.489 -6.045 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.642 -0.757 -7.133 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.640 0.360 -4.689 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.712 1.139 -5.835 1.00 0.00 H new ATOM 382 N TYR A 29 2.469 0.172 -7.337 1.00 0.00 N ATOM 383 CA TYR A 29 1.156 -0.226 -6.857 1.00 0.00 C ATOM 384 C TYR A 29 1.187 -1.648 -6.292 1.00 0.00 C ATOM 385 O TYR A 29 0.756 -1.881 -5.164 1.00 0.00 O ATOM 386 CB TYR A 29 0.233 -0.194 -8.077 1.00 0.00 C ATOM 387 CG TYR A 29 -1.213 0.185 -7.753 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.565 1.512 -7.617 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.166 -0.801 -7.596 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.926 1.869 -7.312 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.528 -0.444 -7.291 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.840 0.873 -7.164 1.00 0.00 C ATOM 393 OH TYR A 29 -5.126 1.210 -6.876 1.00 0.00 O ATOM 0 H TYR A 29 2.548 0.247 -8.351 1.00 0.00 H new ATOM 0 HA TYR A 29 0.820 0.439 -6.062 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.630 0.516 -8.802 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.243 -1.174 -8.553 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.819 2.283 -7.739 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.891 -1.840 -7.702 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.214 2.904 -7.203 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.284 -1.205 -7.166 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.395 0.786 -6.035 1.00 0.00 H new ATOM 403 N HIS A 30 1.701 -2.561 -7.103 1.00 0.00 N ATOM 404 CA HIS A 30 1.793 -3.954 -6.698 1.00 0.00 C ATOM 405 C HIS A 30 2.210 -4.035 -5.229 1.00 0.00 C ATOM 406 O HIS A 30 1.473 -4.563 -4.398 1.00 0.00 O ATOM 407 CB HIS A 30 2.733 -4.727 -7.625 1.00 0.00 C ATOM 408 CG HIS A 30 3.109 -6.098 -7.114 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.616 -7.266 -7.669 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.934 -6.473 -6.095 1.00 0.00 C ATOM 411 CE1 HIS A 30 3.128 -8.292 -7.005 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.944 -7.799 -6.030 1.00 0.00 N ATOM 0 H HIS A 30 2.058 -2.364 -8.038 1.00 0.00 H new ATOM 0 HA HIS A 30 0.816 -4.429 -6.788 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.259 -4.832 -8.601 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.642 -4.144 -7.773 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.486 -5.805 -5.450 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.933 -9.336 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.475 -8.357 -5.361 1.00 0.00 H new ATOM 420 N LEU A 31 3.392 -3.502 -4.952 1.00 0.00 N ATOM 421 CA LEU A 31 3.916 -3.508 -3.597 1.00 0.00 C ATOM 422 C LEU A 31 2.884 -2.888 -2.653 1.00 0.00 C ATOM 423 O LEU A 31 2.452 -3.526 -1.695 1.00 0.00 O ATOM 424 CB LEU A 31 5.283 -2.822 -3.549 1.00 0.00 C ATOM 425 CG LEU A 31 6.475 -3.672 -3.995 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.715 -2.803 -4.217 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.741 -4.807 -3.004 1.00 0.00 C ATOM 0 H LEU A 31 4.001 -3.064 -5.643 1.00 0.00 H new ATOM 0 HA LEU A 31 4.085 -4.530 -3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.243 -1.931 -4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.463 -2.486 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 31 6.228 -4.132 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.548 -3.431 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.506 -2.062 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.975 -2.296 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.593 -5.395 -3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.959 -4.388 -2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.861 -5.447 -2.939 1.00 0.00 H new ATOM 439 N VAL A 32 2.519 -1.651 -2.957 1.00 0.00 N ATOM 440 CA VAL A 32 1.546 -0.937 -2.147 1.00 0.00 C ATOM 441 C VAL A 32 0.420 -1.894 -1.750 1.00 0.00 C ATOM 442 O VAL A 32 0.203 -2.145 -0.565 1.00 0.00 O ATOM 443 CB VAL A 32 1.044 0.297 -2.899 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.192 0.889 -2.218 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.151 1.345 -3.033 1.00 0.00 C ATOM 0 H VAL A 32 2.879 -1.125 -3.753 1.00 0.00 H new ATOM 0 HA VAL A 32 2.006 -0.576 -1.227 1.00 0.00 H new ATOM 0 HB VAL A 32 0.756 -0.016 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.528 1.765 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.988 0.145 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.059 1.180 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.768 2.212 -3.571 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.484 1.652 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.991 0.919 -3.582 1.00 0.00 H new ATOM 455 N LEU A 33 -0.266 -2.402 -2.763 1.00 0.00 N ATOM 456 CA LEU A 33 -1.364 -3.326 -2.534 1.00 0.00 C ATOM 457 C LEU A 33 -0.956 -4.342 -1.465 1.00 0.00 C ATOM 458 O LEU A 33 -1.499 -4.339 -0.361 1.00 0.00 O ATOM 459 CB LEU A 33 -1.810 -3.965 -3.850 1.00 0.00 C ATOM 460 CG LEU A 33 -2.832 -3.173 -4.668 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.148 -3.883 -5.986 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.094 -2.896 -3.849 1.00 0.00 C ATOM 0 H LEU A 33 -0.083 -2.191 -3.744 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.236 -2.794 -2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.928 -4.129 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.232 -4.946 -3.630 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.394 -2.207 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.877 -3.299 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.235 -3.985 -6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.558 -4.871 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.804 -2.332 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.546 -3.841 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.833 -2.318 -2.963 1.00 0.00 H new ATOM 474 N GLN A 34 -0.003 -5.186 -1.829 1.00 0.00 N ATOM 475 CA GLN A 34 0.484 -6.205 -0.915 1.00 0.00 C ATOM 476 C GLN A 34 0.659 -5.620 0.488 1.00 0.00 C ATOM 477 O GLN A 34 -0.054 -5.998 1.415 1.00 0.00 O ATOM 478 CB GLN A 34 1.792 -6.816 -1.422 1.00 0.00 C ATOM 479 CG GLN A 34 1.765 -8.342 -1.307 1.00 0.00 C ATOM 480 CD GLN A 34 2.920 -8.847 -0.440 1.00 0.00 C ATOM 481 OE1 GLN A 34 2.730 -9.398 0.632 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.124 -8.630 -0.962 1.00 0.00 N ATOM 0 H GLN A 34 0.446 -5.185 -2.745 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.256 -7.004 -0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.953 -6.529 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.629 -6.419 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.816 -8.661 -0.876 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.830 -8.786 -2.300 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.212 -8.163 -1.864 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.959 -8.931 -0.460 1.00 0.00 H new ATOM 491 N ASP A 35 1.613 -4.707 0.598 1.00 0.00 N ATOM 492 CA ASP A 35 1.891 -4.066 1.872 1.00 0.00 C ATOM 493 C ASP A 35 0.570 -3.709 2.557 1.00 0.00 C ATOM 494 O ASP A 35 0.403 -3.948 3.752 1.00 0.00 O ATOM 495 CB ASP A 35 2.686 -2.773 1.676 1.00 0.00 C ATOM 496 CG ASP A 35 3.301 -2.193 2.951 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.417 -2.638 3.297 1.00 0.00 O ATOM 498 OD2 ASP A 35 2.642 -1.317 3.552 1.00 0.00 O ATOM 0 H ASP A 35 2.203 -4.396 -0.174 1.00 0.00 H new ATOM 0 HA ASP A 35 2.474 -4.759 2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.484 -2.960 0.958 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.029 -2.024 1.234 1.00 0.00 H new ATOM 503 N LEU A 36 -0.333 -3.142 1.771 1.00 0.00 N ATOM 504 CA LEU A 36 -1.634 -2.750 2.287 1.00 0.00 C ATOM 505 C LEU A 36 -2.338 -3.978 2.870 1.00 0.00 C ATOM 506 O LEU A 36 -2.921 -3.909 3.950 1.00 0.00 O ATOM 507 CB LEU A 36 -2.444 -2.031 1.207 1.00 0.00 C ATOM 508 CG LEU A 36 -2.850 -0.590 1.521 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.693 0.376 1.255 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.114 -0.196 0.753 1.00 0.00 C ATOM 0 H LEU A 36 -0.190 -2.945 0.781 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.521 -2.032 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.863 -2.031 0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.348 -2.608 1.014 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.086 -0.526 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.008 1.394 1.486 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.843 0.108 1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.402 0.316 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.381 0.833 0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.930 -0.281 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.932 -0.859 1.035 1.00 0.00 H new ATOM 522 N GLN A 37 -2.260 -5.073 2.127 1.00 0.00 N ATOM 523 CA GLN A 37 -2.882 -6.313 2.557 1.00 0.00 C ATOM 524 C GLN A 37 -2.225 -6.820 3.842 1.00 0.00 C ATOM 525 O GLN A 37 -2.734 -7.738 4.483 1.00 0.00 O ATOM 526 CB GLN A 37 -2.816 -7.371 1.453 1.00 0.00 C ATOM 527 CG GLN A 37 -4.000 -7.237 0.493 1.00 0.00 C ATOM 528 CD GLN A 37 -4.525 -8.612 0.074 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.899 -9.636 0.293 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.704 -8.577 -0.538 1.00 0.00 N ATOM 0 H GLN A 37 -1.776 -5.127 1.231 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.934 -6.116 2.764 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.882 -7.268 0.901 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.815 -8.366 1.898 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.798 -6.669 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.695 -6.676 -0.390 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.174 -7.684 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.139 -9.443 -0.856 1.00 0.00 H new ATOM 539 N LEU A 38 -1.104 -6.200 4.180 1.00 0.00 N ATOM 540 CA LEU A 38 -0.372 -6.577 5.377 1.00 0.00 C ATOM 541 C LEU A 38 -0.620 -5.536 6.470 1.00 0.00 C ATOM 542 O LEU A 38 -1.188 -5.852 7.515 1.00 0.00 O ATOM 543 CB LEU A 38 1.109 -6.789 5.054 1.00 0.00 C ATOM 544 CG LEU A 38 1.418 -7.376 3.676 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.811 -8.009 3.649 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.332 -8.364 3.245 1.00 0.00 C ATOM 0 H LEU A 38 -0.685 -5.439 3.646 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.732 -7.532 5.759 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.620 -5.830 5.141 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.535 -7.447 5.811 1.00 0.00 H new ATOM 0 HG LEU A 38 1.420 -6.562 2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.005 -8.419 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.559 -7.251 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.862 -8.808 4.388 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.576 -8.767 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.274 -9.179 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.629 -7.851 3.199 1.00 0.00 H new ATOM 558 N THR A 39 -0.182 -4.317 6.193 1.00 0.00 N ATOM 559 CA THR A 39 -0.350 -3.228 7.140 1.00 0.00 C ATOM 560 C THR A 39 -1.833 -2.887 7.304 1.00 0.00 C ATOM 561 O THR A 39 -2.303 -2.668 8.419 1.00 0.00 O ATOM 562 CB THR A 39 0.495 -2.047 6.657 1.00 0.00 C ATOM 563 OG1 THR A 39 0.014 -1.791 5.340 1.00 0.00 O ATOM 564 CG2 THR A 39 1.963 -2.423 6.451 1.00 0.00 C ATOM 0 H THR A 39 0.289 -4.059 5.326 1.00 0.00 H new ATOM 0 HA THR A 39 -0.002 -3.511 8.134 1.00 0.00 H new ATOM 0 HB THR A 39 0.427 -1.233 7.379 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.290 -2.518 4.744 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.518 -1.550 6.108 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.384 -2.774 7.393 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.035 -3.214 5.705 1.00 0.00 H new ATOM 572 N ARG A 40 -2.527 -2.854 6.176 1.00 0.00 N ATOM 573 CA ARG A 40 -3.947 -2.544 6.181 1.00 0.00 C ATOM 574 C ARG A 40 -4.179 -1.125 6.706 1.00 0.00 C ATOM 575 O ARG A 40 -5.123 -0.885 7.457 1.00 0.00 O ATOM 576 CB ARG A 40 -4.724 -3.535 7.048 1.00 0.00 C ATOM 577 CG ARG A 40 -4.812 -4.905 6.372 1.00 0.00 C ATOM 578 CD ARG A 40 -6.156 -5.080 5.661 1.00 0.00 C ATOM 579 NE ARG A 40 -6.703 -6.427 5.939 1.00 0.00 N ATOM 580 CZ ARG A 40 -7.196 -6.807 7.126 1.00 0.00 C ATOM 581 NH1 ARG A 40 -7.213 -5.945 8.152 1.00 0.00 N ATOM 582 NH2 ARG A 40 -7.672 -8.050 7.286 1.00 0.00 N ATOM 0 H ARG A 40 -2.133 -3.037 5.253 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.306 -2.618 5.155 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.237 -3.635 8.018 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.728 -3.152 7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.000 -5.013 5.653 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.685 -5.691 7.117 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.857 -4.317 5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.029 -4.944 4.587 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.705 -7.108 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.851 -4.999 8.030 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.588 -6.235 9.055 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.659 -8.706 6.505 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.047 -8.340 8.189 1.00 0.00 H new ATOM 596 N SER A 41 -3.301 -0.224 6.291 1.00 0.00 N ATOM 597 CA SER A 41 -3.399 1.164 6.710 1.00 0.00 C ATOM 598 C SER A 41 -2.422 2.024 5.905 1.00 0.00 C ATOM 599 O SER A 41 -1.221 2.020 6.171 1.00 0.00 O ATOM 600 CB SER A 41 -3.121 1.307 8.208 1.00 0.00 C ATOM 601 OG SER A 41 -4.287 1.069 8.992 1.00 0.00 O ATOM 0 H SER A 41 -2.519 -0.428 5.669 1.00 0.00 H new ATOM 0 HA SER A 41 -4.416 1.508 6.521 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.338 0.607 8.500 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.745 2.309 8.413 1.00 0.00 H new ATOM 0 HG SER A 41 -4.929 0.543 8.472 1.00 0.00 H new ATOM 607 N VAL A 42 -2.974 2.740 4.936 1.00 0.00 N ATOM 608 CA VAL A 42 -2.167 3.602 4.091 1.00 0.00 C ATOM 609 C VAL A 42 -1.102 4.294 4.944 1.00 0.00 C ATOM 610 O VAL A 42 -0.010 4.590 4.461 1.00 0.00 O ATOM 611 CB VAL A 42 -3.065 4.588 3.340 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.261 3.870 2.712 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.526 5.720 4.260 1.00 0.00 C ATOM 0 H VAL A 42 -3.970 2.740 4.718 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.646 3.015 3.334 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.478 5.030 2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.883 4.593 2.184 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.905 3.116 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.848 3.388 3.494 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.162 6.406 3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.087 5.303 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.657 6.258 4.639 1.00 0.00 H new ATOM 623 N GLU A 43 -1.457 4.533 6.198 1.00 0.00 N ATOM 624 CA GLU A 43 -0.546 5.184 7.123 1.00 0.00 C ATOM 625 C GLU A 43 0.656 4.282 7.408 1.00 0.00 C ATOM 626 O GLU A 43 1.801 4.684 7.207 1.00 0.00 O ATOM 627 CB GLU A 43 -1.262 5.569 8.419 1.00 0.00 C ATOM 628 CG GLU A 43 -1.235 7.084 8.632 1.00 0.00 C ATOM 629 CD GLU A 43 -1.880 7.461 9.967 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.125 7.378 10.040 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.113 7.825 10.885 1.00 0.00 O ATOM 0 H GLU A 43 -2.364 4.287 6.595 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.185 6.102 6.660 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.295 5.221 8.385 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.786 5.071 9.263 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.205 7.440 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.762 7.579 7.817 1.00 0.00 H new ATOM 638 N ILE A 44 0.355 3.078 7.872 1.00 0.00 N ATOM 639 CA ILE A 44 1.397 2.115 8.187 1.00 0.00 C ATOM 640 C ILE A 44 2.119 1.713 6.900 1.00 0.00 C ATOM 641 O ILE A 44 3.211 1.148 6.947 1.00 0.00 O ATOM 642 CB ILE A 44 0.816 0.931 8.962 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.286 1.375 10.327 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.839 -0.200 9.085 1.00 0.00 C ATOM 645 CD1 ILE A 44 -1.100 0.785 10.596 1.00 0.00 C ATOM 0 H ILE A 44 -0.596 2.747 8.037 1.00 0.00 H new ATOM 0 HA ILE A 44 2.142 2.562 8.845 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.031 0.539 8.400 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.977 1.060 11.109 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.235 2.463 10.365 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.400 -1.029 9.640 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.126 -0.541 8.090 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.721 0.163 9.612 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.453 1.116 11.573 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.794 1.121 9.826 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.041 -0.303 10.582 1.00 0.00 H new ATOM 657 N THR A 45 1.480 2.018 5.780 1.00 0.00 N ATOM 658 CA THR A 45 2.048 1.696 4.482 1.00 0.00 C ATOM 659 C THR A 45 3.245 2.600 4.184 1.00 0.00 C ATOM 660 O THR A 45 4.336 2.115 3.887 1.00 0.00 O ATOM 661 CB THR A 45 0.933 1.799 3.439 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.222 1.313 4.117 1.00 0.00 O ATOM 663 CG2 THR A 45 1.124 0.821 2.279 1.00 0.00 C ATOM 0 H THR A 45 0.574 2.485 5.745 1.00 0.00 H new ATOM 0 HA THR A 45 2.438 0.678 4.462 1.00 0.00 H new ATOM 0 HB THR A 45 0.891 2.817 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.067 0.390 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.306 0.936 1.568 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.070 1.029 1.780 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.132 -0.200 2.661 1.00 0.00 H new ATOM 671 N THR A 46 3.001 3.900 4.273 1.00 0.00 N ATOM 672 CA THR A 46 4.045 4.877 4.016 1.00 0.00 C ATOM 673 C THR A 46 5.159 4.753 5.058 1.00 0.00 C ATOM 674 O THR A 46 6.332 4.949 4.744 1.00 0.00 O ATOM 675 CB THR A 46 3.398 6.262 3.980 1.00 0.00 C ATOM 676 OG1 THR A 46 3.060 6.523 5.340 1.00 0.00 O ATOM 677 CG2 THR A 46 2.051 6.261 3.255 1.00 0.00 C ATOM 0 H THR A 46 2.095 4.299 4.520 1.00 0.00 H new ATOM 0 HA THR A 46 4.523 4.701 3.052 1.00 0.00 H new ATOM 0 HB THR A 46 4.073 6.965 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.602 5.744 5.719 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.635 7.269 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.192 5.930 2.226 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.365 5.584 3.763 1.00 0.00 H new ATOM 685 N ASP A 47 4.752 4.428 6.276 1.00 0.00 N ATOM 686 CA ASP A 47 5.701 4.276 7.366 1.00 0.00 C ATOM 687 C ASP A 47 6.862 3.392 6.907 1.00 0.00 C ATOM 688 O ASP A 47 7.962 3.473 7.450 1.00 0.00 O ATOM 689 CB ASP A 47 5.047 3.607 8.576 1.00 0.00 C ATOM 690 CG ASP A 47 4.752 4.541 9.752 1.00 0.00 C ATOM 691 OD1 ASP A 47 5.242 5.690 9.700 1.00 0.00 O ATOM 692 OD2 ASP A 47 4.043 4.085 10.675 1.00 0.00 O ATOM 0 H ASP A 47 3.778 4.266 6.532 1.00 0.00 H new ATOM 0 HA ASP A 47 6.052 5.269 7.648 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.113 3.145 8.256 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.697 2.804 8.924 1.00 0.00 H new ATOM 697 N ASN A 48 6.577 2.567 5.910 1.00 0.00 N ATOM 698 CA ASN A 48 7.583 1.668 5.371 1.00 0.00 C ATOM 699 C ASN A 48 8.471 2.434 4.389 1.00 0.00 C ATOM 700 O ASN A 48 9.681 2.219 4.343 1.00 0.00 O ATOM 701 CB ASN A 48 6.936 0.506 4.616 1.00 0.00 C ATOM 702 CG ASN A 48 5.763 -0.077 5.407 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.863 -0.375 6.586 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.649 -0.223 4.694 1.00 0.00 N ATOM 0 H ASN A 48 5.663 2.502 5.461 1.00 0.00 H new ATOM 0 HA ASN A 48 8.166 1.276 6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.587 0.850 3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.678 -0.271 4.433 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.810 -0.605 5.131 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.634 0.047 3.710 1.00 0.00 H new ATOM 711 N ILE A 49 7.835 3.312 3.627 1.00 0.00 N ATOM 712 CA ILE A 49 8.553 4.111 2.648 1.00 0.00 C ATOM 713 C ILE A 49 9.217 5.297 3.352 1.00 0.00 C ATOM 714 O ILE A 49 10.429 5.480 3.257 1.00 0.00 O ATOM 715 CB ILE A 49 7.623 4.518 1.503 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.897 3.300 0.927 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.385 5.293 0.426 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.387 3.540 0.869 1.00 0.00 C ATOM 0 H ILE A 49 6.831 3.488 3.668 1.00 0.00 H new ATOM 0 HA ILE A 49 9.349 3.526 2.189 1.00 0.00 H new ATOM 0 HB ILE A 49 6.862 5.188 1.903 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.274 3.087 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.106 2.423 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.701 5.570 -0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.816 6.194 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 49 9.182 4.668 0.023 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.894 2.660 0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.010 3.729 1.874 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.180 4.402 0.236 1.00 0.00 H new ATOM 730 N LEU A 50 8.392 6.071 4.042 1.00 0.00 N ATOM 731 CA LEU A 50 8.884 7.234 4.762 1.00 0.00 C ATOM 732 C LEU A 50 10.226 6.894 5.414 1.00 0.00 C ATOM 733 O LEU A 50 11.182 7.662 5.312 1.00 0.00 O ATOM 734 CB LEU A 50 7.830 7.738 5.749 1.00 0.00 C ATOM 735 CG LEU A 50 6.793 8.710 5.184 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.372 8.198 5.428 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.998 10.119 5.745 1.00 0.00 C ATOM 0 H LEU A 50 7.387 5.916 4.118 1.00 0.00 H new ATOM 0 HA LEU A 50 9.064 8.061 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.305 6.876 6.161 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.342 8.226 6.579 1.00 0.00 H new ATOM 0 HG LEU A 50 6.934 8.770 4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.654 8.907 5.017 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.245 7.231 4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.203 8.091 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.247 10.790 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.900 10.096 6.830 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.993 10.476 5.478 1.00 0.00 H new ATOM 749 N GLU A 51 10.255 5.743 6.070 1.00 0.00 N ATOM 750 CA GLU A 51 11.463 5.293 6.739 1.00 0.00 C ATOM 751 C GLU A 51 12.358 4.530 5.760 1.00 0.00 C ATOM 752 O GLU A 51 13.576 4.486 5.932 1.00 0.00 O ATOM 753 CB GLU A 51 11.127 4.433 7.959 1.00 0.00 C ATOM 754 CG GLU A 51 11.006 2.957 7.573 1.00 0.00 C ATOM 755 CD GLU A 51 9.999 2.237 8.472 1.00 0.00 C ATOM 756 OE1 GLU A 51 9.808 2.718 9.610 1.00 0.00 O ATOM 757 OE2 GLU A 51 9.444 1.220 8.002 1.00 0.00 O ATOM 0 H GLU A 51 9.461 5.109 6.152 1.00 0.00 H new ATOM 0 HA GLU A 51 12.007 6.169 7.092 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.901 4.552 8.717 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.192 4.774 8.403 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.694 2.874 6.532 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.980 2.475 7.653 1.00 0.00 H new ATOM 764 N GLY A 52 11.721 3.947 4.755 1.00 0.00 N ATOM 765 CA GLY A 52 12.444 3.188 3.750 1.00 0.00 C ATOM 766 C GLY A 52 12.647 1.739 4.197 1.00 0.00 C ATOM 767 O GLY A 52 13.612 1.430 4.894 1.00 0.00 O ATOM 0 H GLY A 52 10.711 3.985 4.616 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.894 3.208 2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.412 3.654 3.564 1.00 0.00 H new ATOM 771 N ARG A 53 11.722 0.889 3.778 1.00 0.00 N ATOM 772 CA ARG A 53 11.787 -0.520 4.126 1.00 0.00 C ATOM 773 C ARG A 53 11.634 -1.385 2.873 1.00 0.00 C ATOM 774 O ARG A 53 12.461 -2.257 2.612 1.00 0.00 O ATOM 775 CB ARG A 53 10.693 -0.890 5.130 1.00 0.00 C ATOM 776 CG ARG A 53 11.298 -1.426 6.429 1.00 0.00 C ATOM 777 CD ARG A 53 10.951 -2.902 6.628 1.00 0.00 C ATOM 778 NE ARG A 53 11.988 -3.560 7.454 1.00 0.00 N ATOM 779 CZ ARG A 53 12.047 -3.477 8.791 1.00 0.00 C ATOM 780 NH1 ARG A 53 11.130 -2.766 9.459 1.00 0.00 N ATOM 781 NH2 ARG A 53 13.024 -4.107 9.458 1.00 0.00 N ATOM 0 H ARG A 53 10.923 1.149 3.200 1.00 0.00 H new ATOM 0 HA ARG A 53 12.760 -0.704 4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.080 -0.014 5.344 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.034 -1.641 4.695 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.381 -1.303 6.408 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.928 -0.845 7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.978 -2.993 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.875 -3.400 5.661 1.00 0.00 H new ATOM 0 HE ARG A 53 12.702 -4.111 6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.386 -2.287 8.951 1.00 0.00 H new ATOM 0 HH12 ARG A 53 11.175 -2.703 10.476 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.722 -4.649 8.949 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.070 -4.044 10.475 1.00 0.00 H new ATOM 795 N ILE A 54 10.570 -1.113 2.132 1.00 0.00 N ATOM 796 CA ILE A 54 10.299 -1.855 0.913 1.00 0.00 C ATOM 797 C ILE A 54 11.334 -1.479 -0.150 1.00 0.00 C ATOM 798 O ILE A 54 11.179 -0.477 -0.845 1.00 0.00 O ATOM 799 CB ILE A 54 8.852 -1.639 0.465 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.869 -2.101 1.543 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.587 -2.317 -0.881 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.659 -1.168 1.618 1.00 0.00 C ATOM 0 H ILE A 54 9.886 -0.389 2.352 1.00 0.00 H new ATOM 0 HA ILE A 54 10.398 -2.926 1.090 1.00 0.00 H new ATOM 0 HB ILE A 54 8.695 -0.570 0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.537 -3.116 1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.371 -2.129 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.551 -2.148 -1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.252 -1.899 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.768 -3.388 -0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 54 5.976 -1.519 2.392 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.992 -0.159 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.145 -1.161 0.657 1.00 0.00 H new