USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 ASN : amide:sc= -0.0031 X(o=-0.0031,f=-0.14) USER MOD Single : A 17 GLN : amide:sc= 0.287 K(o=0.29,f=-4.8!) USER MOD Single : A 20 MET CE :methyl -142:sc= 0 (180deg=-0.0637) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.356) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc=-0.00907 X(o=-0.0091,f=-0.38) USER MOD Single : A 41 GLN : amide:sc= -1.38! C(o=-1.4!,f=-2.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl -166:sc= -4.1! (180deg=-5.36!) USER MOD Single : A 50 MET CE :methyl -121:sc= -0.596 (180deg=-5.15!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 GLN : amide:sc= -0.164 K(o=-0.16,f=-2.3!) USER MOD Single : A 75 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.6) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -173:sc= -3! (180deg=-3.19!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASN A 14 4.438 9.518 11.464 1.00 0.00 N ATOM 132 CA ASN A 14 3.631 8.701 10.566 1.00 0.00 C ATOM 133 C ASN A 14 4.220 8.696 9.158 1.00 0.00 C ATOM 134 O ASN A 14 4.309 9.737 8.508 1.00 0.00 O ATOM 135 CB ASN A 14 2.192 9.218 10.526 1.00 0.00 C ATOM 136 CG ASN A 14 1.370 8.731 11.705 1.00 0.00 C ATOM 137 OD1 ASN A 14 1.298 7.532 11.972 1.00 0.00 O ATOM 138 ND2 ASN A 14 0.746 9.663 12.415 1.00 0.00 N ATOM 0 HA ASN A 14 3.632 7.679 10.946 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.200 10.308 10.518 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.719 8.896 9.599 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.178 9.396 13.219 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.835 10.646 12.156 1.00 0.00 H new ATOM 145 N ALA A 15 4.621 7.517 8.694 1.00 0.00 N ATOM 146 CA ALA A 15 5.199 7.375 7.364 1.00 0.00 C ATOM 147 C ALA A 15 4.124 7.059 6.329 1.00 0.00 C ATOM 148 O ALA A 15 3.219 6.264 6.583 1.00 0.00 O ATOM 149 CB ALA A 15 6.268 6.293 7.365 1.00 0.00 C ATOM 0 H ALA A 15 4.556 6.646 9.220 1.00 0.00 H new ATOM 0 HA ALA A 15 5.660 8.325 7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.691 6.198 6.365 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.056 6.561 8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.824 5.343 7.663 1.00 0.00 H new ATOM 155 N VAL A 16 4.229 7.687 5.162 1.00 0.00 N ATOM 156 CA VAL A 16 3.266 7.472 4.089 1.00 0.00 C ATOM 157 C VAL A 16 3.971 7.219 2.761 1.00 0.00 C ATOM 158 O VAL A 16 4.871 7.964 2.374 1.00 0.00 O ATOM 159 CB VAL A 16 2.320 8.677 3.934 1.00 0.00 C ATOM 160 CG1 VAL A 16 3.069 9.876 3.372 1.00 0.00 C ATOM 161 CG2 VAL A 16 1.136 8.315 3.049 1.00 0.00 C ATOM 0 H VAL A 16 4.972 8.349 4.936 1.00 0.00 H new ATOM 0 HA VAL A 16 2.681 6.593 4.360 1.00 0.00 H new ATOM 0 HB VAL A 16 1.939 8.946 4.919 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.384 10.718 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.880 10.148 4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.481 9.623 2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.478 9.178 2.951 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.496 8.018 2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.585 7.488 3.498 1.00 0.00 H new ATOM 171 N GLN A 17 3.555 6.164 2.068 1.00 0.00 N ATOM 172 CA GLN A 17 4.147 5.813 0.782 1.00 0.00 C ATOM 173 C GLN A 17 3.077 5.707 -0.299 1.00 0.00 C ATOM 174 O GLN A 17 1.951 5.290 -0.032 1.00 0.00 O ATOM 175 CB GLN A 17 4.911 4.492 0.892 1.00 0.00 C ATOM 176 CG GLN A 17 5.944 4.294 -0.205 1.00 0.00 C ATOM 177 CD GLN A 17 6.629 5.587 -0.602 1.00 0.00 C ATOM 178 OE1 GLN A 17 6.231 6.243 -1.565 1.00 0.00 O ATOM 179 NE2 GLN A 17 7.665 5.961 0.140 1.00 0.00 N ATOM 0 H GLN A 17 2.811 5.538 2.375 1.00 0.00 H new ATOM 0 HA GLN A 17 4.842 6.604 0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.409 4.449 1.861 1.00 0.00 H new ATOM 0 HB3 GLN A 17 4.199 3.667 0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.694 3.579 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.460 3.860 -1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.961 5.387 0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.165 6.823 -0.079 1.00 0.00 H new ATOM 188 N GLU A 18 3.437 6.088 -1.521 1.00 0.00 N ATOM 189 CA GLU A 18 2.506 6.036 -2.642 1.00 0.00 C ATOM 190 C GLU A 18 2.974 5.032 -3.692 1.00 0.00 C ATOM 191 O GLU A 18 4.156 4.982 -4.035 1.00 0.00 O ATOM 192 CB GLU A 18 2.358 7.421 -3.275 1.00 0.00 C ATOM 193 CG GLU A 18 1.616 8.415 -2.398 1.00 0.00 C ATOM 194 CD GLU A 18 1.480 9.778 -3.047 1.00 0.00 C ATOM 195 OE1 GLU A 18 0.488 9.992 -3.775 1.00 0.00 O ATOM 196 OE2 GLU A 18 2.365 10.632 -2.827 1.00 0.00 O ATOM 0 H GLU A 18 4.366 6.436 -1.759 1.00 0.00 H new ATOM 0 HA GLU A 18 1.537 5.713 -2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.349 7.816 -3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.831 7.323 -4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.624 8.024 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.142 8.520 -1.449 1.00 0.00 H new ATOM 203 N ILE A 19 2.040 4.234 -4.197 1.00 0.00 N ATOM 204 CA ILE A 19 2.356 3.233 -5.208 1.00 0.00 C ATOM 205 C ILE A 19 1.266 3.162 -6.272 1.00 0.00 C ATOM 206 O ILE A 19 0.077 3.143 -5.957 1.00 0.00 O ATOM 207 CB ILE A 19 2.535 1.837 -4.581 1.00 0.00 C ATOM 208 CG1 ILE A 19 1.701 1.717 -3.304 1.00 0.00 C ATOM 209 CG2 ILE A 19 4.005 1.574 -4.287 1.00 0.00 C ATOM 210 CD1 ILE A 19 2.417 2.211 -2.066 1.00 0.00 C ATOM 0 H ILE A 19 1.058 4.261 -3.923 1.00 0.00 H new ATOM 0 HA ILE A 19 3.294 3.539 -5.671 1.00 0.00 H new ATOM 0 HB ILE A 19 2.186 1.088 -5.292 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.777 2.281 -3.429 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.420 0.674 -3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.116 0.584 -3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.576 1.623 -5.214 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.377 2.326 -3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.766 2.096 -1.199 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.327 1.631 -1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.674 3.263 -2.190 1.00 0.00 H new ATOM 222 N MET A 20 1.681 3.124 -7.534 1.00 0.00 N ATOM 223 CA MET A 20 0.740 3.052 -8.646 1.00 0.00 C ATOM 224 C MET A 20 0.166 1.646 -8.784 1.00 0.00 C ATOM 225 O MET A 20 0.909 0.676 -8.942 1.00 0.00 O ATOM 226 CB MET A 20 1.425 3.466 -9.950 1.00 0.00 C ATOM 227 CG MET A 20 2.632 2.610 -10.300 1.00 0.00 C ATOM 228 SD MET A 20 3.392 3.089 -11.864 1.00 0.00 S ATOM 229 CE MET A 20 2.224 2.399 -13.033 1.00 0.00 C ATOM 0 H MET A 20 2.662 3.142 -7.812 1.00 0.00 H new ATOM 0 HA MET A 20 -0.079 3.741 -8.440 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.702 3.411 -10.764 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.738 4.507 -9.872 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.371 2.687 -9.503 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.328 1.565 -10.353 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.763 1.996 -13.891 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.657 1.601 -12.553 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.540 3.179 -13.368 1.00 0.00 H new ATOM 239 N ILE A 21 -1.157 1.542 -8.721 1.00 0.00 N ATOM 240 CA ILE A 21 -1.828 0.254 -8.840 1.00 0.00 C ATOM 241 C ILE A 21 -2.669 0.187 -10.110 1.00 0.00 C ATOM 242 O ILE A 21 -3.466 1.079 -10.404 1.00 0.00 O ATOM 243 CB ILE A 21 -2.732 -0.024 -7.624 1.00 0.00 C ATOM 244 CG1 ILE A 21 -2.040 0.422 -6.334 1.00 0.00 C ATOM 245 CG2 ILE A 21 -3.089 -1.501 -7.556 1.00 0.00 C ATOM 246 CD1 ILE A 21 -0.931 -0.506 -5.891 1.00 0.00 C ATOM 0 H ILE A 21 -1.785 2.334 -8.588 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.047 -0.505 -8.884 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.653 0.548 -7.737 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.630 1.422 -6.478 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.782 0.493 -5.539 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.728 -1.681 -6.692 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.617 -1.790 -8.465 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.178 -2.092 -7.463 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.486 -0.128 -4.971 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.338 -1.501 -5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.168 -0.559 -6.668 1.00 0.00 H new ATOM 258 N PRO A 22 -2.491 -0.895 -10.881 1.00 0.00 N ATOM 259 CA PRO A 22 -3.226 -1.106 -12.132 1.00 0.00 C ATOM 260 C PRO A 22 -4.704 -1.399 -11.893 1.00 0.00 C ATOM 261 O PRO A 22 -5.053 -2.325 -11.162 1.00 0.00 O ATOM 262 CB PRO A 22 -2.533 -2.323 -12.750 1.00 0.00 C ATOM 263 CG PRO A 22 -1.944 -3.052 -11.592 1.00 0.00 C ATOM 264 CD PRO A 22 -1.558 -1.997 -10.592 1.00 0.00 C ATOM 0 HA PRO A 22 -3.210 -0.221 -12.768 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.241 -2.949 -13.293 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.764 -2.022 -13.461 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.663 -3.751 -11.164 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.076 -3.635 -11.899 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.665 -2.356 -9.568 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.520 -1.687 -10.715 1.00 0.00 H new ATOM 272 N ALA A 23 -5.568 -0.603 -12.515 1.00 0.00 N ATOM 273 CA ALA A 23 -7.007 -0.778 -12.372 1.00 0.00 C ATOM 274 C ALA A 23 -7.408 -2.232 -12.598 1.00 0.00 C ATOM 275 O ALA A 23 -8.473 -2.667 -12.161 1.00 0.00 O ATOM 276 CB ALA A 23 -7.749 0.132 -13.340 1.00 0.00 C ATOM 0 H ALA A 23 -5.295 0.169 -13.123 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.281 -0.506 -11.353 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.823 -0.010 -13.222 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.495 1.171 -13.130 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.461 -0.113 -14.362 1.00 0.00 H new ATOM 282 N SER A 24 -6.549 -2.978 -13.284 1.00 0.00 N ATOM 283 CA SER A 24 -6.816 -4.383 -13.573 1.00 0.00 C ATOM 284 C SER A 24 -6.683 -5.231 -12.311 1.00 0.00 C ATOM 285 O SER A 24 -7.481 -6.137 -12.070 1.00 0.00 O ATOM 286 CB SER A 24 -5.858 -4.896 -14.649 1.00 0.00 C ATOM 287 OG SER A 24 -6.278 -4.492 -15.941 1.00 0.00 O ATOM 0 H SER A 24 -5.662 -2.634 -13.651 1.00 0.00 H new ATOM 0 HA SER A 24 -7.839 -4.465 -13.940 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.854 -4.519 -14.455 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.805 -5.984 -14.604 1.00 0.00 H new ATOM 0 HG SER A 24 -5.648 -4.831 -16.611 1.00 0.00 H new ATOM 293 N LYS A 25 -5.667 -4.931 -11.509 1.00 0.00 N ATOM 294 CA LYS A 25 -5.428 -5.663 -10.271 1.00 0.00 C ATOM 295 C LYS A 25 -6.025 -4.925 -9.078 1.00 0.00 C ATOM 296 O LYS A 25 -6.055 -5.447 -7.964 1.00 0.00 O ATOM 297 CB LYS A 25 -3.926 -5.867 -10.058 1.00 0.00 C ATOM 298 CG LYS A 25 -3.203 -6.395 -11.285 1.00 0.00 C ATOM 299 CD LYS A 25 -3.384 -7.896 -11.436 1.00 0.00 C ATOM 300 CE LYS A 25 -3.074 -8.354 -12.853 1.00 0.00 C ATOM 301 NZ LYS A 25 -4.268 -8.262 -13.739 1.00 0.00 N ATOM 0 H LYS A 25 -4.996 -4.186 -11.694 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.913 -6.635 -10.354 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.477 -4.918 -9.763 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.776 -6.562 -9.231 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.579 -5.891 -12.175 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.141 -6.161 -11.211 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.732 -8.415 -10.734 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.408 -8.168 -11.180 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.269 -7.745 -13.264 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.716 -9.383 -12.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.329 -9.116 -14.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.126 -8.181 -13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.183 -7.424 -14.350 1.00 0.00 H new ATOM 315 N ALA A 26 -6.502 -3.708 -9.319 1.00 0.00 N ATOM 316 CA ALA A 26 -7.102 -2.900 -8.264 1.00 0.00 C ATOM 317 C ALA A 26 -8.323 -3.593 -7.669 1.00 0.00 C ATOM 318 O ALA A 26 -8.805 -3.214 -6.602 1.00 0.00 O ATOM 319 CB ALA A 26 -7.482 -1.528 -8.802 1.00 0.00 C ATOM 0 H ALA A 26 -6.485 -3.260 -10.235 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.364 -2.776 -7.471 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.929 -0.935 -8.004 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.590 -1.023 -9.173 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -8.199 -1.642 -9.615 1.00 0.00 H new ATOM 325 N GLY A 27 -8.818 -4.611 -8.366 1.00 0.00 N ATOM 326 CA GLY A 27 -9.979 -5.341 -7.890 1.00 0.00 C ATOM 327 C GLY A 27 -9.608 -6.652 -7.227 1.00 0.00 C ATOM 328 O GLY A 27 -10.479 -7.396 -6.774 1.00 0.00 O ATOM 0 H GLY A 27 -8.436 -4.943 -9.252 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.528 -4.722 -7.181 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.649 -5.538 -8.727 1.00 0.00 H new ATOM 332 N LEU A 28 -8.312 -6.938 -7.170 1.00 0.00 N ATOM 333 CA LEU A 28 -7.827 -8.171 -6.558 1.00 0.00 C ATOM 334 C LEU A 28 -7.235 -7.898 -5.179 1.00 0.00 C ATOM 335 O LEU A 28 -7.460 -8.655 -4.234 1.00 0.00 O ATOM 336 CB LEU A 28 -6.777 -8.829 -7.454 1.00 0.00 C ATOM 337 CG LEU A 28 -7.314 -9.621 -8.647 1.00 0.00 C ATOM 338 CD1 LEU A 28 -7.630 -8.690 -9.807 1.00 0.00 C ATOM 339 CD2 LEU A 28 -6.315 -10.687 -9.073 1.00 0.00 C ATOM 0 H LEU A 28 -7.578 -6.334 -7.540 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.674 -8.848 -6.443 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.111 -8.052 -7.829 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.173 -9.498 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.236 -10.116 -8.344 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.011 -9.271 -10.647 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.382 -7.965 -9.497 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.724 -8.166 -10.110 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.714 -11.241 -9.923 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.376 -10.213 -9.357 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.139 -11.372 -8.244 1.00 0.00 H new ATOM 351 N VAL A 29 -6.480 -6.809 -5.069 1.00 0.00 N ATOM 352 CA VAL A 29 -5.859 -6.434 -3.805 1.00 0.00 C ATOM 353 C VAL A 29 -6.839 -5.680 -2.913 1.00 0.00 C ATOM 354 O VAL A 29 -6.624 -5.550 -1.708 1.00 0.00 O ATOM 355 CB VAL A 29 -4.610 -5.560 -4.030 1.00 0.00 C ATOM 356 CG1 VAL A 29 -4.969 -4.310 -4.819 1.00 0.00 C ATOM 357 CG2 VAL A 29 -3.969 -5.195 -2.700 1.00 0.00 C ATOM 0 H VAL A 29 -6.284 -6.171 -5.841 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.562 -7.360 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.887 -6.132 -4.611 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.075 -3.705 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.379 -4.596 -5.787 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.710 -3.732 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.088 -4.578 -2.878 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.684 -4.641 -2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.675 -6.104 -2.176 1.00 0.00 H new ATOM 367 N ILE A 30 -7.916 -5.186 -3.514 1.00 0.00 N ATOM 368 CA ILE A 30 -8.931 -4.446 -2.773 1.00 0.00 C ATOM 369 C ILE A 30 -10.106 -5.345 -2.403 1.00 0.00 C ATOM 370 O ILE A 30 -10.639 -5.264 -1.297 1.00 0.00 O ATOM 371 CB ILE A 30 -9.454 -3.244 -3.582 1.00 0.00 C ATOM 372 CG1 ILE A 30 -8.287 -2.384 -4.072 1.00 0.00 C ATOM 373 CG2 ILE A 30 -10.413 -2.416 -2.741 1.00 0.00 C ATOM 374 CD1 ILE A 30 -8.722 -1.158 -4.843 1.00 0.00 C ATOM 0 H ILE A 30 -8.109 -5.284 -4.511 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.454 -4.082 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 30 -9.995 -3.618 -4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.691 -2.071 -3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.640 -2.991 -4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.774 -1.571 -3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.258 -3.034 -2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -9.896 -2.049 -1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.843 -0.596 -5.159 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.292 -1.463 -5.720 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.345 -0.530 -4.206 1.00 0.00 H new ATOM 386 N GLY A 31 -10.504 -6.204 -3.336 1.00 0.00 N ATOM 387 CA GLY A 31 -11.612 -7.108 -3.089 1.00 0.00 C ATOM 388 C GLY A 31 -12.944 -6.387 -3.020 1.00 0.00 C ATOM 389 O GLY A 31 -13.004 -5.165 -3.151 1.00 0.00 O ATOM 0 H GLY A 31 -10.079 -6.290 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.649 -7.858 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.441 -7.640 -2.153 1.00 0.00 H new ATOM 393 N LYS A 32 -14.015 -7.146 -2.814 1.00 0.00 N ATOM 394 CA LYS A 32 -15.353 -6.573 -2.728 1.00 0.00 C ATOM 395 C LYS A 32 -15.464 -5.624 -1.540 1.00 0.00 C ATOM 396 O LYS A 32 -15.406 -6.048 -0.386 1.00 0.00 O ATOM 397 CB LYS A 32 -16.399 -7.684 -2.606 1.00 0.00 C ATOM 398 CG LYS A 32 -17.749 -7.317 -3.197 1.00 0.00 C ATOM 399 CD LYS A 32 -18.640 -6.637 -2.172 1.00 0.00 C ATOM 400 CE LYS A 32 -19.394 -7.653 -1.328 1.00 0.00 C ATOM 401 NZ LYS A 32 -20.158 -7.002 -0.227 1.00 0.00 N ATOM 0 H LYS A 32 -13.982 -8.159 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 32 -15.537 -6.007 -3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -16.025 -8.579 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -16.529 -7.935 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -17.605 -6.656 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -18.241 -8.216 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -18.034 -6.003 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -19.351 -5.986 -2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -20.079 -8.215 -1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -18.689 -8.370 -0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -20.658 -7.728 0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -19.502 -6.486 0.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -20.849 -6.337 -0.630 1.00 0.00 H new ATOM 415 N GLY A 33 -15.623 -4.336 -1.829 1.00 0.00 N ATOM 416 CA GLY A 33 -15.741 -3.347 -0.774 1.00 0.00 C ATOM 417 C GLY A 33 -14.561 -3.372 0.178 1.00 0.00 C ATOM 418 O GLY A 33 -14.737 -3.457 1.393 1.00 0.00 O ATOM 0 H GLY A 33 -15.672 -3.960 -2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.825 -2.355 -1.218 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.659 -3.525 -0.214 1.00 0.00 H new ATOM 422 N GLY A 34 -13.354 -3.301 -0.375 1.00 0.00 N ATOM 423 CA GLY A 34 -12.159 -3.320 0.447 1.00 0.00 C ATOM 424 C GLY A 34 -12.173 -4.442 1.466 1.00 0.00 C ATOM 425 O GLY A 34 -12.117 -4.196 2.670 1.00 0.00 O ATOM 0 H GLY A 34 -13.183 -3.231 -1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.283 -3.426 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.062 -2.365 0.964 1.00 0.00 H new ATOM 429 N GLU A 35 -12.251 -5.678 0.981 1.00 0.00 N ATOM 430 CA GLU A 35 -12.275 -6.842 1.859 1.00 0.00 C ATOM 431 C GLU A 35 -10.867 -7.387 2.079 1.00 0.00 C ATOM 432 O GLU A 35 -10.459 -7.649 3.211 1.00 0.00 O ATOM 433 CB GLU A 35 -13.171 -7.934 1.271 1.00 0.00 C ATOM 434 CG GLU A 35 -13.830 -8.812 2.321 1.00 0.00 C ATOM 435 CD GLU A 35 -12.837 -9.366 3.325 1.00 0.00 C ATOM 436 OE1 GLU A 35 -12.087 -10.298 2.965 1.00 0.00 O ATOM 437 OE2 GLU A 35 -12.809 -8.867 4.469 1.00 0.00 O ATOM 0 H GLU A 35 -12.299 -5.898 -0.014 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.679 -6.530 2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.945 -7.468 0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.577 -8.561 0.606 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.590 -8.234 2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.343 -9.638 1.829 1.00 0.00 H new ATOM 444 N THR A 36 -10.128 -7.557 0.987 1.00 0.00 N ATOM 445 CA THR A 36 -8.767 -8.073 1.059 1.00 0.00 C ATOM 446 C THR A 36 -7.812 -7.028 1.624 1.00 0.00 C ATOM 447 O THR A 36 -7.252 -7.206 2.706 1.00 0.00 O ATOM 448 CB THR A 36 -8.261 -8.518 -0.327 1.00 0.00 C ATOM 449 OG1 THR A 36 -9.037 -9.624 -0.800 1.00 0.00 O ATOM 450 CG2 THR A 36 -6.793 -8.911 -0.266 1.00 0.00 C ATOM 0 H THR A 36 -10.449 -7.345 0.042 1.00 0.00 H new ATOM 0 HA THR A 36 -8.791 -8.937 1.724 1.00 0.00 H new ATOM 0 HB THR A 36 -8.368 -7.679 -1.015 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.710 -9.900 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.458 -9.221 -1.256 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.201 -8.058 0.066 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.666 -9.736 0.435 1.00 0.00 H new ATOM 458 N ILE A 37 -7.631 -5.938 0.887 1.00 0.00 N ATOM 459 CA ILE A 37 -6.745 -4.863 1.317 1.00 0.00 C ATOM 460 C ILE A 37 -6.870 -4.614 2.816 1.00 0.00 C ATOM 461 O ILE A 37 -5.874 -4.396 3.506 1.00 0.00 O ATOM 462 CB ILE A 37 -7.042 -3.553 0.563 1.00 0.00 C ATOM 463 CG1 ILE A 37 -6.223 -2.403 1.154 1.00 0.00 C ATOM 464 CG2 ILE A 37 -8.528 -3.235 0.619 1.00 0.00 C ATOM 465 CD1 ILE A 37 -6.396 -1.096 0.413 1.00 0.00 C ATOM 0 H ILE A 37 -8.086 -5.775 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.728 -5.181 1.088 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.757 -3.679 -0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.510 -2.261 2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -5.168 -2.678 1.148 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.722 -2.307 0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.091 -4.046 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.837 -3.124 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.787 -0.326 0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -6.082 -1.221 -0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.444 -0.798 0.441 1.00 0.00 H new ATOM 477 N LYS A 38 -8.101 -4.649 3.315 1.00 0.00 N ATOM 478 CA LYS A 38 -8.358 -4.431 4.733 1.00 0.00 C ATOM 479 C LYS A 38 -7.493 -5.348 5.591 1.00 0.00 C ATOM 480 O LYS A 38 -6.909 -4.915 6.584 1.00 0.00 O ATOM 481 CB LYS A 38 -9.838 -4.667 5.047 1.00 0.00 C ATOM 482 CG LYS A 38 -10.355 -3.834 6.206 1.00 0.00 C ATOM 483 CD LYS A 38 -11.865 -3.675 6.149 1.00 0.00 C ATOM 484 CE LYS A 38 -12.266 -2.447 5.346 1.00 0.00 C ATOM 485 NZ LYS A 38 -13.660 -2.018 5.648 1.00 0.00 N ATOM 0 H LYS A 38 -8.937 -4.826 2.758 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.103 -3.397 4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.429 -4.444 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.989 -5.722 5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.073 -4.305 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.884 -2.851 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.309 -4.564 5.702 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.262 -3.595 7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.579 -1.630 5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.175 -2.663 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.895 -1.179 5.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.318 -2.789 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.741 -1.787 6.659 1.00 0.00 H new ATOM 499 N GLN A 39 -7.414 -6.616 5.200 1.00 0.00 N ATOM 500 CA GLN A 39 -6.619 -7.593 5.934 1.00 0.00 C ATOM 501 C GLN A 39 -5.130 -7.283 5.815 1.00 0.00 C ATOM 502 O GLN A 39 -4.352 -7.566 6.727 1.00 0.00 O ATOM 503 CB GLN A 39 -6.901 -9.005 5.415 1.00 0.00 C ATOM 504 CG GLN A 39 -8.280 -9.525 5.787 1.00 0.00 C ATOM 505 CD GLN A 39 -8.364 -9.972 7.233 1.00 0.00 C ATOM 506 OE1 GLN A 39 -7.489 -10.683 7.727 1.00 0.00 O ATOM 507 NE2 GLN A 39 -9.422 -9.556 7.921 1.00 0.00 N ATOM 0 H GLN A 39 -7.891 -6.990 4.380 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.901 -7.537 6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.800 -9.011 4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.146 -9.686 5.809 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -9.019 -8.744 5.609 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.537 -10.361 5.137 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.123 -8.968 7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.533 -9.825 8.899 1.00 0.00 H new ATOM 516 N LEU A 40 -4.741 -6.701 4.686 1.00 0.00 N ATOM 517 CA LEU A 40 -3.344 -6.353 4.448 1.00 0.00 C ATOM 518 C LEU A 40 -2.883 -5.265 5.412 1.00 0.00 C ATOM 519 O LEU A 40 -1.685 -5.019 5.557 1.00 0.00 O ATOM 520 CB LEU A 40 -3.154 -5.885 3.004 1.00 0.00 C ATOM 521 CG LEU A 40 -3.202 -6.976 1.933 1.00 0.00 C ATOM 522 CD1 LEU A 40 -3.270 -6.359 0.545 1.00 0.00 C ATOM 523 CD2 LEU A 40 -1.994 -7.894 2.053 1.00 0.00 C ATOM 0 H LEU A 40 -5.372 -6.460 3.922 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.739 -7.243 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.924 -5.148 2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.193 -5.375 2.932 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.102 -7.571 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.303 -7.150 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.166 -5.744 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.389 -5.739 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.044 -8.664 1.283 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.081 -7.312 1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.990 -8.364 3.037 1.00 0.00 H new ATOM 535 N GLN A 41 -3.840 -4.618 6.068 1.00 0.00 N ATOM 536 CA GLN A 41 -3.531 -3.557 7.019 1.00 0.00 C ATOM 537 C GLN A 41 -3.145 -4.137 8.376 1.00 0.00 C ATOM 538 O GLN A 41 -2.492 -3.475 9.182 1.00 0.00 O ATOM 539 CB GLN A 41 -4.727 -2.617 7.175 1.00 0.00 C ATOM 540 CG GLN A 41 -5.055 -1.835 5.913 1.00 0.00 C ATOM 541 CD GLN A 41 -6.159 -0.819 6.126 1.00 0.00 C ATOM 542 OE1 GLN A 41 -6.379 -0.348 7.243 1.00 0.00 O ATOM 543 NE2 GLN A 41 -6.862 -0.474 5.053 1.00 0.00 N ATOM 0 H GLN A 41 -4.836 -4.810 5.959 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.683 -2.993 6.631 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.600 -3.199 7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.524 -1.916 7.985 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.158 -1.323 5.564 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.352 -2.529 5.127 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.646 -0.889 4.147 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.618 0.206 5.135 1.00 0.00 H new ATOM 552 N GLU A 42 -3.555 -5.378 8.621 1.00 0.00 N ATOM 553 CA GLU A 42 -3.253 -6.046 9.882 1.00 0.00 C ATOM 554 C GLU A 42 -2.027 -6.944 9.742 1.00 0.00 C ATOM 555 O GLU A 42 -1.262 -7.120 10.690 1.00 0.00 O ATOM 556 CB GLU A 42 -4.454 -6.873 10.347 1.00 0.00 C ATOM 557 CG GLU A 42 -4.801 -8.020 9.413 1.00 0.00 C ATOM 558 CD GLU A 42 -5.435 -9.191 10.139 1.00 0.00 C ATOM 559 OE1 GLU A 42 -6.497 -8.996 10.766 1.00 0.00 O ATOM 560 OE2 GLU A 42 -4.869 -10.303 10.079 1.00 0.00 O ATOM 0 H GLU A 42 -4.096 -5.940 7.964 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.038 -5.280 10.627 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.246 -7.274 11.339 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.320 -6.218 10.442 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.484 -7.662 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.897 -8.358 8.906 1.00 0.00 H new ATOM 567 N ARG A 43 -1.848 -7.510 8.552 1.00 0.00 N ATOM 568 CA ARG A 43 -0.717 -8.391 8.288 1.00 0.00 C ATOM 569 C ARG A 43 0.595 -7.612 8.307 1.00 0.00 C ATOM 570 O ARG A 43 1.598 -8.080 8.844 1.00 0.00 O ATOM 571 CB ARG A 43 -0.890 -9.086 6.936 1.00 0.00 C ATOM 572 CG ARG A 43 -1.936 -10.190 6.948 1.00 0.00 C ATOM 573 CD ARG A 43 -2.555 -10.386 5.574 1.00 0.00 C ATOM 574 NE ARG A 43 -3.424 -11.559 5.527 1.00 0.00 N ATOM 575 CZ ARG A 43 -2.972 -12.808 5.511 1.00 0.00 C ATOM 576 NH1 ARG A 43 -1.668 -13.045 5.538 1.00 0.00 N ATOM 577 NH2 ARG A 43 -3.825 -13.823 5.468 1.00 0.00 N ATOM 0 H ARG A 43 -2.472 -7.374 7.756 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.684 -9.144 9.075 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.167 -8.343 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.067 -9.507 6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.478 -11.123 7.278 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.717 -9.945 7.668 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.129 -9.499 5.305 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.764 -10.491 4.832 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.433 -11.411 5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.009 -12.267 5.571 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.324 -14.005 5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.829 -13.645 5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.477 -14.782 5.456 1.00 0.00 H new ATOM 591 N ALA A 44 0.579 -6.422 7.716 1.00 0.00 N ATOM 592 CA ALA A 44 1.766 -5.577 7.666 1.00 0.00 C ATOM 593 C ALA A 44 1.821 -4.637 8.865 1.00 0.00 C ATOM 594 O ALA A 44 2.900 -4.286 9.343 1.00 0.00 O ATOM 595 CB ALA A 44 1.795 -4.784 6.369 1.00 0.00 C ATOM 0 H ALA A 44 -0.243 -6.021 7.265 1.00 0.00 H new ATOM 0 HA ALA A 44 2.643 -6.223 7.703 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.687 -4.158 6.345 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.812 -5.471 5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.907 -4.154 6.308 1.00 0.00 H new ATOM 601 N GLY A 45 0.651 -4.231 9.348 1.00 0.00 N ATOM 602 CA GLY A 45 0.589 -3.333 10.487 1.00 0.00 C ATOM 603 C GLY A 45 0.472 -1.879 10.074 1.00 0.00 C ATOM 604 O GLY A 45 0.736 -0.977 10.869 1.00 0.00 O ATOM 0 H GLY A 45 -0.255 -4.508 8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.264 -3.600 11.110 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.483 -3.463 11.097 1.00 0.00 H new ATOM 608 N VAL A 46 0.078 -1.650 8.825 1.00 0.00 N ATOM 609 CA VAL A 46 -0.073 -0.296 8.307 1.00 0.00 C ATOM 610 C VAL A 46 -1.462 -0.084 7.717 1.00 0.00 C ATOM 611 O VAL A 46 -2.212 -1.038 7.508 1.00 0.00 O ATOM 612 CB VAL A 46 0.984 0.014 7.230 1.00 0.00 C ATOM 613 CG1 VAL A 46 2.387 -0.133 7.800 1.00 0.00 C ATOM 614 CG2 VAL A 46 0.793 -0.890 6.022 1.00 0.00 C ATOM 0 H VAL A 46 -0.142 -2.385 8.153 1.00 0.00 H new ATOM 0 HA VAL A 46 0.067 0.382 9.149 1.00 0.00 H new ATOM 0 HB VAL A 46 0.856 1.047 6.906 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.120 0.090 7.025 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.516 0.560 8.632 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.531 -1.154 8.153 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.548 -0.658 5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.893 -1.931 6.327 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.199 -0.730 5.601 1.00 0.00 H new ATOM 624 N LYS A 47 -1.800 1.173 7.448 1.00 0.00 N ATOM 625 CA LYS A 47 -3.099 1.511 6.879 1.00 0.00 C ATOM 626 C LYS A 47 -2.997 1.708 5.370 1.00 0.00 C ATOM 627 O LYS A 47 -2.129 2.433 4.886 1.00 0.00 O ATOM 628 CB LYS A 47 -3.649 2.781 7.533 1.00 0.00 C ATOM 629 CG LYS A 47 -5.167 2.855 7.534 1.00 0.00 C ATOM 630 CD LYS A 47 -5.657 4.229 7.957 1.00 0.00 C ATOM 631 CE LYS A 47 -7.119 4.436 7.592 1.00 0.00 C ATOM 632 NZ LYS A 47 -7.503 5.875 7.633 1.00 0.00 N ATOM 0 H LYS A 47 -1.192 1.975 7.615 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.781 0.683 7.075 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.290 2.835 8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.251 3.651 7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.544 2.624 6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.569 2.100 8.210 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.529 4.347 9.033 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.049 4.997 7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.304 4.039 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.749 3.872 8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.506 5.974 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.351 6.248 8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.920 6.409 6.957 1.00 0.00 H new ATOM 646 N MET A 48 -3.890 1.057 4.632 1.00 0.00 N ATOM 647 CA MET A 48 -3.902 1.163 3.177 1.00 0.00 C ATOM 648 C MET A 48 -5.112 1.960 2.700 1.00 0.00 C ATOM 649 O MET A 48 -6.256 1.588 2.964 1.00 0.00 O ATOM 650 CB MET A 48 -3.910 -0.229 2.543 1.00 0.00 C ATOM 651 CG MET A 48 -2.572 -0.944 2.630 1.00 0.00 C ATOM 652 SD MET A 48 -2.677 -2.676 2.140 1.00 0.00 S ATOM 653 CE MET A 48 -0.989 -3.208 2.411 1.00 0.00 C ATOM 0 H MET A 48 -4.614 0.451 5.017 1.00 0.00 H new ATOM 0 HA MET A 48 -2.999 1.689 2.868 1.00 0.00 H new ATOM 0 HB2 MET A 48 -4.670 -0.838 3.032 1.00 0.00 H new ATOM 0 HB3 MET A 48 -4.198 -0.140 1.495 1.00 0.00 H new ATOM 0 HG2 MET A 48 -1.850 -0.433 1.993 1.00 0.00 H new ATOM 0 HG3 MET A 48 -2.197 -0.882 3.651 1.00 0.00 H new ATOM 0 HE1 MET A 48 -0.829 -4.172 1.927 1.00 0.00 H new ATOM 0 HE2 MET A 48 -0.304 -2.472 1.990 1.00 0.00 H new ATOM 0 HE3 MET A 48 -0.805 -3.304 3.481 1.00 0.00 H new ATOM 663 N VAL A 49 -4.853 3.057 1.995 1.00 0.00 N ATOM 664 CA VAL A 49 -5.921 3.905 1.480 1.00 0.00 C ATOM 665 C VAL A 49 -5.706 4.226 0.005 1.00 0.00 C ATOM 666 O VAL A 49 -4.787 4.962 -0.352 1.00 0.00 O ATOM 667 CB VAL A 49 -6.022 5.222 2.271 1.00 0.00 C ATOM 668 CG1 VAL A 49 -7.096 6.121 1.677 1.00 0.00 C ATOM 669 CG2 VAL A 49 -6.304 4.942 3.740 1.00 0.00 C ATOM 0 H VAL A 49 -3.912 3.379 1.768 1.00 0.00 H new ATOM 0 HA VAL A 49 -6.851 3.348 1.595 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.066 5.741 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.153 7.047 2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.847 6.350 0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.059 5.611 1.715 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.372 5.884 4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.245 4.401 3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.497 4.340 4.157 1.00 0.00 H new ATOM 679 N MET A 50 -6.559 3.667 -0.847 1.00 0.00 N ATOM 680 CA MET A 50 -6.463 3.895 -2.284 1.00 0.00 C ATOM 681 C MET A 50 -6.943 5.298 -2.645 1.00 0.00 C ATOM 682 O MET A 50 -8.084 5.665 -2.361 1.00 0.00 O ATOM 683 CB MET A 50 -7.284 2.851 -3.044 1.00 0.00 C ATOM 684 CG MET A 50 -6.650 1.470 -3.053 1.00 0.00 C ATOM 685 SD MET A 50 -5.555 1.218 -4.464 1.00 0.00 S ATOM 686 CE MET A 50 -5.282 -0.550 -4.370 1.00 0.00 C ATOM 0 H MET A 50 -7.324 3.053 -0.567 1.00 0.00 H new ATOM 0 HA MET A 50 -5.416 3.803 -2.572 1.00 0.00 H new ATOM 0 HB2 MET A 50 -8.276 2.784 -2.596 1.00 0.00 H new ATOM 0 HB3 MET A 50 -7.421 3.186 -4.072 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.087 1.327 -2.131 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.435 0.714 -3.068 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.216 -0.748 -4.259 1.00 0.00 H new ATOM 0 HE2 MET A 50 -5.817 -0.956 -3.512 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.646 -1.023 -5.282 1.00 0.00 H new ATOM 696 N ILE A 51 -6.067 6.075 -3.271 1.00 0.00 N ATOM 697 CA ILE A 51 -6.402 7.436 -3.671 1.00 0.00 C ATOM 698 C ILE A 51 -7.035 7.461 -5.058 1.00 0.00 C ATOM 699 O ILE A 51 -6.777 6.586 -5.884 1.00 0.00 O ATOM 700 CB ILE A 51 -5.160 8.346 -3.668 1.00 0.00 C ATOM 701 CG1 ILE A 51 -4.373 8.169 -2.368 1.00 0.00 C ATOM 702 CG2 ILE A 51 -5.568 9.800 -3.852 1.00 0.00 C ATOM 703 CD1 ILE A 51 -5.195 8.423 -1.124 1.00 0.00 C ATOM 0 H ILE A 51 -5.119 5.786 -3.513 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.118 7.812 -2.941 1.00 0.00 H new ATOM 0 HB ILE A 51 -4.518 8.061 -4.501 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.974 7.155 -2.329 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -3.520 8.847 -2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -4.679 10.431 -3.848 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.089 9.914 -4.802 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.228 10.098 -3.038 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.572 8.279 -0.241 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.572 9.446 -1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.034 7.728 -1.094 1.00 0.00 H new ATOM 827 N ASP A 61 -4.391 4.001 -13.950 1.00 0.00 N ATOM 828 CA ASP A 61 -3.660 3.659 -12.735 1.00 0.00 C ATOM 829 C ASP A 61 -4.241 4.389 -11.529 1.00 0.00 C ATOM 830 O ASP A 61 -4.734 5.511 -11.646 1.00 0.00 O ATOM 831 CB ASP A 61 -2.178 4.005 -12.892 1.00 0.00 C ATOM 832 CG ASP A 61 -1.950 5.487 -13.113 1.00 0.00 C ATOM 833 OD1 ASP A 61 -2.100 6.262 -12.145 1.00 0.00 O ATOM 834 OD2 ASP A 61 -1.624 5.873 -14.256 1.00 0.00 O ATOM 0 HA ASP A 61 -3.759 2.586 -12.570 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.637 3.686 -12.001 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.765 3.447 -13.733 1.00 0.00 H new ATOM 839 N LYS A 62 -4.182 3.744 -10.368 1.00 0.00 N ATOM 840 CA LYS A 62 -4.701 4.330 -9.139 1.00 0.00 C ATOM 841 C LYS A 62 -3.617 4.398 -8.068 1.00 0.00 C ATOM 842 O LYS A 62 -3.106 3.380 -7.602 1.00 0.00 O ATOM 843 CB LYS A 62 -5.891 3.516 -8.624 1.00 0.00 C ATOM 844 CG LYS A 62 -6.895 3.157 -9.705 1.00 0.00 C ATOM 845 CD LYS A 62 -7.535 4.398 -10.306 1.00 0.00 C ATOM 846 CE LYS A 62 -8.949 4.117 -10.790 1.00 0.00 C ATOM 847 NZ LYS A 62 -9.657 5.365 -11.189 1.00 0.00 N ATOM 0 H LYS A 62 -3.779 2.814 -10.254 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.031 5.345 -9.362 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.522 2.599 -8.164 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.398 4.083 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.398 2.587 -10.490 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.669 2.514 -9.285 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.555 5.195 -9.562 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.928 4.755 -11.138 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.913 3.433 -11.638 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.511 3.617 -10.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.617 5.131 -11.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.714 6.008 -10.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.135 5.829 -11.960 1.00 0.00 H new ATOM 861 N PRO A 63 -3.257 5.627 -7.667 1.00 0.00 N ATOM 862 CA PRO A 63 -2.232 5.857 -6.645 1.00 0.00 C ATOM 863 C PRO A 63 -2.693 5.431 -5.255 1.00 0.00 C ATOM 864 O PRO A 63 -3.608 6.025 -4.684 1.00 0.00 O ATOM 865 CB PRO A 63 -2.014 7.371 -6.695 1.00 0.00 C ATOM 866 CG PRO A 63 -3.293 7.920 -7.226 1.00 0.00 C ATOM 867 CD PRO A 63 -3.824 6.885 -8.179 1.00 0.00 C ATOM 0 HA PRO A 63 -1.330 5.276 -6.836 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.791 7.772 -5.706 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -1.174 7.629 -7.340 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.002 8.108 -6.419 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.129 8.870 -7.734 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.914 6.863 -8.182 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -3.507 7.081 -9.203 1.00 0.00 H new ATOM 875 N LEU A 64 -2.053 4.399 -4.715 1.00 0.00 N ATOM 876 CA LEU A 64 -2.398 3.894 -3.390 1.00 0.00 C ATOM 877 C LEU A 64 -1.513 4.526 -2.320 1.00 0.00 C ATOM 878 O LEU A 64 -0.287 4.525 -2.434 1.00 0.00 O ATOM 879 CB LEU A 64 -2.257 2.371 -3.351 1.00 0.00 C ATOM 880 CG LEU A 64 -2.019 1.755 -1.972 1.00 0.00 C ATOM 881 CD1 LEU A 64 -3.267 1.876 -1.111 1.00 0.00 C ATOM 882 CD2 LEU A 64 -1.600 0.298 -2.105 1.00 0.00 C ATOM 0 H LEU A 64 -1.293 3.896 -5.174 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.434 4.162 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.161 1.931 -3.772 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.431 2.086 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.212 2.302 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.079 1.432 -0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.524 2.928 -0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -4.094 1.354 -1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.435 -0.125 -1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.386 -0.262 -2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.679 0.236 -2.684 1.00 0.00 H new ATOM 894 N ARG A 65 -2.143 5.062 -1.280 1.00 0.00 N ATOM 895 CA ARG A 65 -1.414 5.695 -0.188 1.00 0.00 C ATOM 896 C ARG A 65 -1.397 4.800 1.047 1.00 0.00 C ATOM 897 O ARG A 65 -2.441 4.520 1.637 1.00 0.00 O ATOM 898 CB ARG A 65 -2.042 7.047 0.157 1.00 0.00 C ATOM 899 CG ARG A 65 -1.224 7.865 1.142 1.00 0.00 C ATOM 900 CD ARG A 65 -2.067 8.941 1.809 1.00 0.00 C ATOM 901 NE ARG A 65 -1.245 9.947 2.474 1.00 0.00 N ATOM 902 CZ ARG A 65 -1.716 10.803 3.374 1.00 0.00 C ATOM 903 NH1 ARG A 65 -2.997 10.775 3.714 1.00 0.00 N ATOM 904 NH2 ARG A 65 -0.905 11.690 3.936 1.00 0.00 N ATOM 0 H ARG A 65 -3.157 5.070 -1.171 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.386 5.852 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -2.172 7.622 -0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -3.036 6.881 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -0.804 7.207 1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.385 8.328 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -2.696 9.424 1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.734 8.479 2.537 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.255 9.995 2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -3.624 10.095 3.284 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -3.356 11.434 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.081 11.715 3.677 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.268 12.347 4.627 1.00 0.00 H new ATOM 918 N ILE A 66 -0.207 4.353 1.432 1.00 0.00 N ATOM 919 CA ILE A 66 -0.055 3.489 2.596 1.00 0.00 C ATOM 920 C ILE A 66 0.567 4.247 3.765 1.00 0.00 C ATOM 921 O ILE A 66 1.759 4.559 3.754 1.00 0.00 O ATOM 922 CB ILE A 66 0.815 2.259 2.276 1.00 0.00 C ATOM 923 CG1 ILE A 66 0.139 1.394 1.210 1.00 0.00 C ATOM 924 CG2 ILE A 66 1.073 1.450 3.538 1.00 0.00 C ATOM 925 CD1 ILE A 66 0.792 0.042 1.026 1.00 0.00 C ATOM 0 H ILE A 66 0.667 4.575 0.955 1.00 0.00 H new ATOM 0 HA ILE A 66 -1.055 3.154 2.873 1.00 0.00 H new ATOM 0 HB ILE A 66 1.774 2.601 1.886 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.907 1.250 1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.152 1.927 0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.689 0.584 3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.591 2.071 4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.124 1.114 3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.261 -0.517 0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.831 0.178 0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.756 -0.510 1.965 1.00 0.00 H new ATOM 937 N THR A 67 -0.247 4.539 4.774 1.00 0.00 N ATOM 938 CA THR A 67 0.222 5.259 5.951 1.00 0.00 C ATOM 939 C THR A 67 0.533 4.300 7.094 1.00 0.00 C ATOM 940 O THR A 67 -0.021 3.204 7.166 1.00 0.00 O ATOM 941 CB THR A 67 -0.816 6.292 6.429 1.00 0.00 C ATOM 942 OG1 THR A 67 -2.139 5.828 6.135 1.00 0.00 O ATOM 943 CG2 THR A 67 -0.586 7.640 5.763 1.00 0.00 C ATOM 0 H THR A 67 -1.235 4.288 4.800 1.00 0.00 H new ATOM 0 HA THR A 67 1.134 5.780 5.660 1.00 0.00 H new ATOM 0 HB THR A 67 -0.705 6.414 7.506 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.794 6.489 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 67 -1.331 8.352 6.117 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.411 8.004 6.013 1.00 0.00 H new ATOM 0 HG23 THR A 67 -0.672 7.531 4.682 1.00 0.00 H new ATOM 951 N GLY A 68 1.423 4.721 7.988 1.00 0.00 N ATOM 952 CA GLY A 68 1.791 3.887 9.118 1.00 0.00 C ATOM 953 C GLY A 68 3.177 4.202 9.643 1.00 0.00 C ATOM 954 O GLY A 68 3.422 5.296 10.153 1.00 0.00 O ATOM 0 H GLY A 68 1.896 5.624 7.950 1.00 0.00 H new ATOM 0 HA2 GLY A 68 1.063 4.023 9.918 1.00 0.00 H new ATOM 0 HA3 GLY A 68 1.747 2.839 8.822 1.00 0.00 H new ATOM 958 N ASP A 69 4.087 3.242 9.522 1.00 0.00 N ATOM 959 CA ASP A 69 5.456 3.422 9.989 1.00 0.00 C ATOM 960 C ASP A 69 6.424 3.518 8.814 1.00 0.00 C ATOM 961 O ASP A 69 6.149 3.044 7.711 1.00 0.00 O ATOM 962 CB ASP A 69 5.861 2.266 10.906 1.00 0.00 C ATOM 963 CG ASP A 69 5.603 2.570 12.369 1.00 0.00 C ATOM 964 OD1 ASP A 69 4.654 3.328 12.659 1.00 0.00 O ATOM 965 OD2 ASP A 69 6.350 2.049 13.223 1.00 0.00 O ATOM 0 H ASP A 69 3.901 2.330 9.104 1.00 0.00 H new ATOM 0 HA ASP A 69 5.502 4.355 10.551 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.310 1.370 10.621 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.919 2.047 10.764 1.00 0.00 H new ATOM 970 N PRO A 70 7.584 4.147 9.052 1.00 0.00 N ATOM 971 CA PRO A 70 8.616 4.320 8.025 1.00 0.00 C ATOM 972 C PRO A 70 9.292 3.005 7.654 1.00 0.00 C ATOM 973 O PRO A 70 9.725 2.817 6.517 1.00 0.00 O ATOM 974 CB PRO A 70 9.619 5.269 8.686 1.00 0.00 C ATOM 975 CG PRO A 70 9.437 5.053 10.149 1.00 0.00 C ATOM 976 CD PRO A 70 7.979 4.736 10.342 1.00 0.00 C ATOM 0 HA PRO A 70 8.201 4.699 7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.640 5.044 8.377 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.423 6.306 8.411 1.00 0.00 H new ATOM 0 HG2 PRO A 70 10.065 4.235 10.504 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.721 5.941 10.713 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.825 4.039 11.166 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.400 5.631 10.569 1.00 0.00 H new ATOM 984 N TYR A 71 9.379 2.097 8.620 1.00 0.00 N ATOM 985 CA TYR A 71 10.004 0.799 8.395 1.00 0.00 C ATOM 986 C TYR A 71 8.963 -0.248 8.010 1.00 0.00 C ATOM 987 O TYR A 71 9.290 -1.280 7.424 1.00 0.00 O ATOM 988 CB TYR A 71 10.758 0.349 9.647 1.00 0.00 C ATOM 989 CG TYR A 71 11.538 -0.932 9.456 1.00 0.00 C ATOM 990 CD1 TYR A 71 10.900 -2.166 9.466 1.00 0.00 C ATOM 991 CD2 TYR A 71 12.915 -0.909 9.266 1.00 0.00 C ATOM 992 CE1 TYR A 71 11.609 -3.339 9.293 1.00 0.00 C ATOM 993 CE2 TYR A 71 13.632 -2.077 9.090 1.00 0.00 C ATOM 994 CZ TYR A 71 12.974 -3.289 9.105 1.00 0.00 C ATOM 995 OH TYR A 71 13.684 -4.455 8.931 1.00 0.00 O ATOM 0 H TYR A 71 9.025 2.236 9.566 1.00 0.00 H new ATOM 0 HA TYR A 71 10.710 0.902 7.571 1.00 0.00 H new ATOM 0 HB2 TYR A 71 11.443 1.140 9.952 1.00 0.00 H new ATOM 0 HB3 TYR A 71 10.046 0.213 10.461 1.00 0.00 H new ATOM 0 HD1 TYR A 71 9.831 -2.209 9.612 1.00 0.00 H new ATOM 0 HD2 TYR A 71 13.433 0.038 9.256 1.00 0.00 H new ATOM 0 HE1 TYR A 71 11.097 -4.290 9.305 1.00 0.00 H new ATOM 0 HE2 TYR A 71 14.701 -2.041 8.942 1.00 0.00 H new ATOM 0 HH TYR A 71 14.634 -4.245 8.810 1.00 0.00 H new ATOM 1005 N LYS A 72 7.707 0.026 8.345 1.00 0.00 N ATOM 1006 CA LYS A 72 6.615 -0.889 8.034 1.00 0.00 C ATOM 1007 C LYS A 72 5.991 -0.552 6.684 1.00 0.00 C ATOM 1008 O LYS A 72 5.840 -1.421 5.825 1.00 0.00 O ATOM 1009 CB LYS A 72 5.548 -0.833 9.130 1.00 0.00 C ATOM 1010 CG LYS A 72 6.100 -1.049 10.528 1.00 0.00 C ATOM 1011 CD LYS A 72 5.005 -1.444 11.505 1.00 0.00 C ATOM 1012 CE LYS A 72 4.830 -2.953 11.566 1.00 0.00 C ATOM 1013 NZ LYS A 72 4.010 -3.370 12.738 1.00 0.00 N ATOM 0 H LYS A 72 7.420 0.875 8.832 1.00 0.00 H new ATOM 0 HA LYS A 72 7.023 -1.899 7.984 1.00 0.00 H new ATOM 0 HB2 LYS A 72 5.050 0.136 9.091 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.790 -1.590 8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.864 -1.826 10.503 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.585 -0.136 10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 72 5.247 -1.064 12.498 1.00 0.00 H new ATOM 0 HD3 LYS A 72 4.065 -0.979 11.207 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.355 -3.301 10.649 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.809 -3.430 11.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 3.914 -4.406 12.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.475 -3.061 13.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 3.067 -2.935 12.674 1.00 0.00 H new ATOM 1027 N VAL A 73 5.630 0.714 6.503 1.00 0.00 N ATOM 1028 CA VAL A 73 5.025 1.166 5.256 1.00 0.00 C ATOM 1029 C VAL A 73 5.756 0.588 4.049 1.00 0.00 C ATOM 1030 O VAL A 73 5.186 0.471 2.964 1.00 0.00 O ATOM 1031 CB VAL A 73 5.026 2.703 5.155 1.00 0.00 C ATOM 1032 CG1 VAL A 73 4.742 3.145 3.728 1.00 0.00 C ATOM 1033 CG2 VAL A 73 4.012 3.300 6.119 1.00 0.00 C ATOM 0 H VAL A 73 5.746 1.445 7.205 1.00 0.00 H new ATOM 0 HA VAL A 73 3.995 0.811 5.258 1.00 0.00 H new ATOM 0 HB VAL A 73 6.015 3.068 5.432 1.00 0.00 H new ATOM 0 HG11 VAL A 73 4.747 4.234 3.677 1.00 0.00 H new ATOM 0 HG12 VAL A 73 5.510 2.747 3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 73 3.766 2.771 3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 73 4.026 4.387 6.035 1.00 0.00 H new ATOM 0 HG22 VAL A 73 3.016 2.930 5.875 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.266 3.012 7.139 1.00 0.00 H new ATOM 1043 N GLN A 74 7.020 0.227 4.246 1.00 0.00 N ATOM 1044 CA GLN A 74 7.829 -0.339 3.173 1.00 0.00 C ATOM 1045 C GLN A 74 7.487 -1.808 2.951 1.00 0.00 C ATOM 1046 O GLN A 74 7.474 -2.287 1.818 1.00 0.00 O ATOM 1047 CB GLN A 74 9.317 -0.192 3.496 1.00 0.00 C ATOM 1048 CG GLN A 74 9.745 1.245 3.749 1.00 0.00 C ATOM 1049 CD GLN A 74 11.186 1.502 3.351 1.00 0.00 C ATOM 1050 OE1 GLN A 74 11.777 0.738 2.588 1.00 0.00 O ATOM 1051 NE2 GLN A 74 11.759 2.583 3.868 1.00 0.00 N ATOM 0 H GLN A 74 7.506 0.316 5.138 1.00 0.00 H new ATOM 0 HA GLN A 74 7.608 0.209 2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 74 9.551 -0.792 4.375 1.00 0.00 H new ATOM 0 HB3 GLN A 74 9.901 -0.596 2.670 1.00 0.00 H new ATOM 0 HG2 GLN A 74 9.093 1.918 3.193 1.00 0.00 H new ATOM 0 HG3 GLN A 74 9.617 1.478 4.806 1.00 0.00 H new ATOM 0 HE21 GLN A 74 11.231 3.189 4.497 1.00 0.00 H new ATOM 0 HE22 GLN A 74 12.727 2.807 3.636 1.00 0.00 H new ATOM 1060 N GLN A 75 7.212 -2.518 4.041 1.00 0.00 N ATOM 1061 CA GLN A 75 6.871 -3.934 3.964 1.00 0.00 C ATOM 1062 C GLN A 75 5.550 -4.137 3.230 1.00 0.00 C ATOM 1063 O GLN A 75 5.474 -4.901 2.268 1.00 0.00 O ATOM 1064 CB GLN A 75 6.786 -4.536 5.367 1.00 0.00 C ATOM 1065 CG GLN A 75 8.113 -4.540 6.109 1.00 0.00 C ATOM 1066 CD GLN A 75 9.141 -5.448 5.462 1.00 0.00 C ATOM 1067 OE1 GLN A 75 8.814 -6.251 4.588 1.00 0.00 O ATOM 1068 NE2 GLN A 75 10.392 -5.324 5.889 1.00 0.00 N ATOM 0 H GLN A 75 7.219 -2.136 4.987 1.00 0.00 H new ATOM 0 HA GLN A 75 7.657 -4.441 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.055 -3.976 5.950 1.00 0.00 H new ATOM 0 HB3 GLN A 75 6.418 -5.559 5.293 1.00 0.00 H new ATOM 0 HG2 GLN A 75 8.505 -3.524 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 75 7.948 -4.859 7.138 1.00 0.00 H new ATOM 0 HE21 GLN A 75 10.618 -4.645 6.616 1.00 0.00 H new ATOM 0 HE22 GLN A 75 11.127 -5.908 5.490 1.00 0.00 H new ATOM 1077 N ALA A 76 4.511 -3.448 3.690 1.00 0.00 N ATOM 1078 CA ALA A 76 3.193 -3.551 3.076 1.00 0.00 C ATOM 1079 C ALA A 76 3.247 -3.186 1.596 1.00 0.00 C ATOM 1080 O ALA A 76 2.612 -3.833 0.763 1.00 0.00 O ATOM 1081 CB ALA A 76 2.199 -2.660 3.806 1.00 0.00 C ATOM 0 H ALA A 76 4.557 -2.812 4.486 1.00 0.00 H new ATOM 0 HA ALA A 76 2.862 -4.586 3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.219 -2.747 3.336 1.00 0.00 H new ATOM 0 HB2 ALA A 76 2.130 -2.970 4.849 1.00 0.00 H new ATOM 0 HB3 ALA A 76 2.534 -1.624 3.756 1.00 0.00 H new ATOM 1087 N LYS A 77 4.007 -2.145 1.276 1.00 0.00 N ATOM 1088 CA LYS A 77 4.145 -1.693 -0.104 1.00 0.00 C ATOM 1089 C LYS A 77 4.542 -2.848 -1.017 1.00 0.00 C ATOM 1090 O LYS A 77 3.963 -3.032 -2.087 1.00 0.00 O ATOM 1091 CB LYS A 77 5.187 -0.575 -0.194 1.00 0.00 C ATOM 1092 CG LYS A 77 5.712 -0.346 -1.601 1.00 0.00 C ATOM 1093 CD LYS A 77 6.856 0.654 -1.613 1.00 0.00 C ATOM 1094 CE LYS A 77 8.192 -0.024 -1.353 1.00 0.00 C ATOM 1095 NZ LYS A 77 9.337 0.823 -1.785 1.00 0.00 N ATOM 0 H LYS A 77 4.538 -1.598 1.954 1.00 0.00 H new ATOM 0 HA LYS A 77 3.180 -1.309 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.747 0.351 0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.023 -0.815 0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.050 -1.292 -2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.904 0.016 -2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.886 1.162 -2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.681 1.418 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.286 -0.246 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.225 -0.976 -1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 10.229 0.326 -1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.262 1.014 -2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.321 1.722 -1.262 1.00 0.00 H new ATOM 1109 N GLU A 78 5.533 -3.623 -0.587 1.00 0.00 N ATOM 1110 CA GLU A 78 6.006 -4.761 -1.368 1.00 0.00 C ATOM 1111 C GLU A 78 4.904 -5.804 -1.532 1.00 0.00 C ATOM 1112 O GLU A 78 4.716 -6.358 -2.614 1.00 0.00 O ATOM 1113 CB GLU A 78 7.228 -5.394 -0.699 1.00 0.00 C ATOM 1114 CG GLU A 78 8.430 -4.468 -0.628 1.00 0.00 C ATOM 1115 CD GLU A 78 9.292 -4.534 -1.874 1.00 0.00 C ATOM 1116 OE1 GLU A 78 9.762 -5.640 -2.212 1.00 0.00 O ATOM 1117 OE2 GLU A 78 9.496 -3.479 -2.511 1.00 0.00 O ATOM 0 H GLU A 78 6.023 -3.484 0.297 1.00 0.00 H new ATOM 0 HA GLU A 78 6.289 -4.399 -2.356 1.00 0.00 H new ATOM 0 HB2 GLU A 78 6.959 -5.705 0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 78 7.506 -6.295 -1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 78 8.087 -3.444 -0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 78 9.034 -4.729 0.241 1.00 0.00 H new ATOM 1124 N MET A 79 4.180 -6.066 -0.449 1.00 0.00 N ATOM 1125 CA MET A 79 3.097 -7.042 -0.472 1.00 0.00 C ATOM 1126 C MET A 79 2.057 -6.675 -1.526 1.00 0.00 C ATOM 1127 O MET A 79 1.641 -7.518 -2.321 1.00 0.00 O ATOM 1128 CB MET A 79 2.434 -7.134 0.904 1.00 0.00 C ATOM 1129 CG MET A 79 3.127 -8.103 1.848 1.00 0.00 C ATOM 1130 SD MET A 79 2.045 -8.673 3.174 1.00 0.00 S ATOM 1131 CE MET A 79 1.425 -7.114 3.799 1.00 0.00 C ATOM 0 H MET A 79 4.324 -5.616 0.455 1.00 0.00 H new ATOM 0 HA MET A 79 3.522 -8.012 -0.728 1.00 0.00 H new ATOM 0 HB2 MET A 79 2.420 -6.143 1.359 1.00 0.00 H new ATOM 0 HB3 MET A 79 1.396 -7.441 0.778 1.00 0.00 H new ATOM 0 HG2 MET A 79 3.485 -8.963 1.282 1.00 0.00 H new ATOM 0 HG3 MET A 79 4.002 -7.619 2.281 1.00 0.00 H new ATOM 0 HE1 MET A 79 0.840 -7.291 4.701 1.00 0.00 H new ATOM 0 HE2 MET A 79 2.263 -6.457 4.032 1.00 0.00 H new ATOM 0 HE3 MET A 79 0.795 -6.644 3.044 1.00 0.00 H new ATOM 1141 N VAL A 80 1.641 -5.413 -1.526 1.00 0.00 N ATOM 1142 CA VAL A 80 0.650 -4.934 -2.483 1.00 0.00 C ATOM 1143 C VAL A 80 1.216 -4.919 -3.899 1.00 0.00 C ATOM 1144 O VAL A 80 0.586 -5.410 -4.837 1.00 0.00 O ATOM 1145 CB VAL A 80 0.159 -3.520 -2.123 1.00 0.00 C ATOM 1146 CG1 VAL A 80 -1.114 -3.186 -2.886 1.00 0.00 C ATOM 1147 CG2 VAL A 80 -0.060 -3.398 -0.623 1.00 0.00 C ATOM 0 H VAL A 80 1.975 -4.703 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 80 -0.192 -5.625 -2.439 1.00 0.00 H new ATOM 0 HB VAL A 80 0.926 -2.803 -2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -1.446 -2.183 -2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -0.918 -3.230 -3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -1.891 -3.906 -2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.407 -2.392 -0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.808 -4.124 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 80 0.878 -3.590 -0.102 1.00 0.00 H new ATOM 1157 N LEU A 81 2.409 -4.353 -4.047 1.00 0.00 N ATOM 1158 CA LEU A 81 3.062 -4.274 -5.349 1.00 0.00 C ATOM 1159 C LEU A 81 3.193 -5.658 -5.977 1.00 0.00 C ATOM 1160 O LEU A 81 3.080 -5.811 -7.193 1.00 0.00 O ATOM 1161 CB LEU A 81 4.443 -3.631 -5.211 1.00 0.00 C ATOM 1162 CG LEU A 81 4.475 -2.102 -5.223 1.00 0.00 C ATOM 1163 CD1 LEU A 81 5.813 -1.593 -4.709 1.00 0.00 C ATOM 1164 CD2 LEU A 81 4.203 -1.573 -6.623 1.00 0.00 C ATOM 0 H LEU A 81 2.944 -3.942 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 81 2.444 -3.656 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 81 4.891 -3.977 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.074 -3.994 -6.022 1.00 0.00 H new ATOM 0 HG LEU A 81 3.691 -1.736 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 81 5.818 -0.503 -4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 81 5.967 -1.942 -3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 81 6.614 -1.969 -5.346 1.00 0.00 H new ATOM 0 HD21 LEU A 81 4.230 -0.483 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU A 81 4.964 -1.948 -7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.220 -1.908 -6.954 1.00 0.00 H new ATOM 1176 N GLU A 82 3.431 -6.662 -5.140 1.00 0.00 N ATOM 1177 CA GLU A 82 3.576 -8.034 -5.614 1.00 0.00 C ATOM 1178 C GLU A 82 2.213 -8.659 -5.895 1.00 0.00 C ATOM 1179 O GLU A 82 2.094 -9.577 -6.708 1.00 0.00 O ATOM 1180 CB GLU A 82 4.334 -8.875 -4.584 1.00 0.00 C ATOM 1181 CG GLU A 82 4.313 -10.365 -4.883 1.00 0.00 C ATOM 1182 CD GLU A 82 4.778 -11.202 -3.707 1.00 0.00 C ATOM 1183 OE1 GLU A 82 5.867 -10.916 -3.168 1.00 0.00 O ATOM 1184 OE2 GLU A 82 4.051 -12.143 -3.325 1.00 0.00 O ATOM 0 H GLU A 82 3.528 -6.552 -4.131 1.00 0.00 H new ATOM 0 HA GLU A 82 4.145 -8.013 -6.544 1.00 0.00 H new ATOM 0 HB2 GLU A 82 5.369 -8.536 -4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.901 -8.704 -3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 82 3.301 -10.662 -5.158 1.00 0.00 H new ATOM 0 HG3 GLU A 82 4.950 -10.568 -5.744 1.00 0.00 H new ATOM 1191 N LEU A 83 1.187 -8.157 -5.216 1.00 0.00 N ATOM 1192 CA LEU A 83 -0.169 -8.667 -5.391 1.00 0.00 C ATOM 1193 C LEU A 83 -0.675 -8.392 -6.804 1.00 0.00 C ATOM 1194 O LEU A 83 -1.428 -9.186 -7.369 1.00 0.00 O ATOM 1195 CB LEU A 83 -1.110 -8.030 -4.367 1.00 0.00 C ATOM 1196 CG LEU A 83 -2.416 -8.779 -4.100 1.00 0.00 C ATOM 1197 CD1 LEU A 83 -3.245 -8.877 -5.371 1.00 0.00 C ATOM 1198 CD2 LEU A 83 -2.131 -10.164 -3.538 1.00 0.00 C ATOM 0 H LEU A 83 1.268 -7.398 -4.540 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.149 -9.746 -5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.573 -7.928 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.354 -7.023 -4.705 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.989 -8.220 -3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -4.171 -9.413 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -3.480 -7.875 -5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -2.680 -9.413 -6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -3.072 -10.683 -3.354 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -1.537 -10.732 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -1.579 -10.071 -2.603 1.00 0.00 H new ATOM 1210 N ILE A 84 -0.256 -7.265 -7.368 1.00 0.00 N ATOM 1211 CA ILE A 84 -0.664 -6.888 -8.716 1.00 0.00 C ATOM 1212 C ILE A 84 0.283 -7.468 -9.760 1.00 0.00 C ATOM 1213 O ILE A 84 -0.080 -7.618 -10.927 1.00 0.00 O ATOM 1214 CB ILE A 84 -0.717 -5.357 -8.881 1.00 0.00 C ATOM 1215 CG1 ILE A 84 0.670 -4.751 -8.659 1.00 0.00 C ATOM 1216 CG2 ILE A 84 -1.725 -4.755 -7.913 1.00 0.00 C ATOM 1217 CD1 ILE A 84 0.901 -3.472 -9.435 1.00 0.00 C ATOM 0 H ILE A 84 0.366 -6.597 -6.913 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.663 -7.297 -8.869 1.00 0.00 H new ATOM 0 HB ILE A 84 -1.036 -5.126 -9.897 1.00 0.00 H new ATOM 0 HG12 ILE A 84 0.805 -4.551 -7.596 1.00 0.00 H new ATOM 0 HG13 ILE A 84 1.427 -5.482 -8.944 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.751 -3.673 -8.041 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.714 -5.168 -8.113 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.433 -4.992 -6.890 1.00 0.00 H new ATOM 0 HD11 ILE A 84 1.904 -3.098 -9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 84 0.799 -3.670 -10.502 1.00 0.00 H new ATOM 0 HD13 ILE A 84 0.167 -2.725 -9.133 1.00 0.00 H new