USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 482 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 40 LYS NZ :NH3+ -176:sc= 0.0765 (180deg=-0.0548) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= 0.0848 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0255 USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.582) USER MOD Single : A 26 MET CE :methyl 170:sc= -1.26 (180deg=-1.34) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS :FLIP no HE2:sc= -5.66! C(o=-11!,f=-5.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -2.6! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -6.79! C(o=-6.8!,f=-13!) USER MOD Single : A 42 MET CE :methyl -175:sc= -0.0122 (180deg=-0.0557) USER MOD Single : A 44 SER OG : rot 56:sc= 1.06 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -0.0189 (180deg=-0.661) USER MOD Single : A 47 THR OG1 : rot -69:sc= -0.846 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -3.2! C(o=-4.7!,f=-3.2!) USER MOD Single : A 60 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 177 N LEU A 14 -10.120 -5.833 3.085 1.00 0.00 N ATOM 178 CA LEU A 14 -9.092 -6.274 4.022 1.00 0.00 C ATOM 179 C LEU A 14 -9.038 -5.359 5.242 1.00 0.00 C ATOM 180 O LEU A 14 -9.354 -4.172 5.172 1.00 0.00 O ATOM 181 CB LEU A 14 -7.726 -6.305 3.333 1.00 0.00 C ATOM 182 CG LEU A 14 -7.688 -6.947 1.946 1.00 0.00 C ATOM 183 CD1 LEU A 14 -6.493 -6.440 1.155 1.00 0.00 C ATOM 184 CD2 LEU A 14 -7.649 -8.464 2.061 1.00 0.00 C ATOM 0 HA LEU A 14 -9.347 -7.280 4.356 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.361 -5.281 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.028 -6.839 3.978 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.596 -6.666 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.483 -6.908 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.564 -5.358 1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.574 -6.689 1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.622 -8.904 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.759 -8.764 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.538 -8.812 2.587 1.00 0.00 H new ATOM 196 N PRO A 15 -8.626 -5.924 6.387 1.00 0.00 N ATOM 197 CA PRO A 15 -8.519 -5.176 7.643 1.00 0.00 C ATOM 198 C PRO A 15 -7.380 -4.162 7.619 1.00 0.00 C ATOM 199 O PRO A 15 -6.297 -4.443 7.106 1.00 0.00 O ATOM 200 CB PRO A 15 -8.242 -6.267 8.682 1.00 0.00 C ATOM 201 CG PRO A 15 -7.609 -7.373 7.910 1.00 0.00 C ATOM 202 CD PRO A 15 -8.234 -7.334 6.543 1.00 0.00 C ATOM 0 HA PRO A 15 -9.416 -4.591 7.847 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.581 -5.905 9.470 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.162 -6.597 9.165 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.529 -7.238 7.849 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.784 -8.335 8.392 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.530 -7.643 5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.094 -8.000 6.475 1.00 0.00 H new ATOM 210 N ALA A 16 -7.632 -2.983 8.178 1.00 0.00 N ATOM 211 CA ALA A 16 -6.627 -1.929 8.222 1.00 0.00 C ATOM 212 C ALA A 16 -5.257 -2.491 8.585 1.00 0.00 C ATOM 213 O ALA A 16 -4.318 -2.422 7.793 1.00 0.00 O ATOM 214 CB ALA A 16 -7.037 -0.850 9.214 1.00 0.00 C ATOM 0 H ALA A 16 -8.524 -2.734 8.607 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.557 -1.486 7.228 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.277 -0.069 9.237 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.991 -0.419 8.910 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.137 -1.288 10.207 1.00 0.00 H new ATOM 220 N GLU A 17 -5.150 -3.047 9.788 1.00 0.00 N ATOM 221 CA GLU A 17 -3.893 -3.619 10.256 1.00 0.00 C ATOM 222 C GLU A 17 -3.130 -4.270 9.105 1.00 0.00 C ATOM 223 O GLU A 17 -1.930 -4.051 8.940 1.00 0.00 O ATOM 224 CB GLU A 17 -4.155 -4.650 11.356 1.00 0.00 C ATOM 225 CG GLU A 17 -5.043 -5.801 10.913 1.00 0.00 C ATOM 226 CD GLU A 17 -5.361 -6.761 12.043 1.00 0.00 C ATOM 227 OE1 GLU A 17 -5.770 -6.289 13.125 1.00 0.00 O ATOM 228 OE2 GLU A 17 -5.202 -7.983 11.845 1.00 0.00 O ATOM 0 H GLU A 17 -5.918 -3.113 10.456 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.284 -2.811 10.662 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.202 -5.050 11.702 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.619 -4.151 12.207 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.973 -5.402 10.508 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.551 -6.345 10.107 1.00 0.00 H new ATOM 235 N SER A 18 -3.836 -5.070 8.313 1.00 0.00 N ATOM 236 CA SER A 18 -3.225 -5.757 7.180 1.00 0.00 C ATOM 237 C SER A 18 -2.951 -4.782 6.039 1.00 0.00 C ATOM 238 O SER A 18 -1.862 -4.772 5.463 1.00 0.00 O ATOM 239 CB SER A 18 -4.132 -6.888 6.693 1.00 0.00 C ATOM 240 OG SER A 18 -4.135 -7.969 7.609 1.00 0.00 O ATOM 0 H SER A 18 -4.831 -5.259 8.434 1.00 0.00 H new ATOM 0 HA SER A 18 -2.276 -6.179 7.510 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.148 -6.514 6.564 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.793 -7.235 5.717 1.00 0.00 H new ATOM 0 HG SER A 18 -4.723 -8.678 7.276 1.00 0.00 H new ATOM 246 N VAL A 19 -3.947 -3.963 5.715 1.00 0.00 N ATOM 247 CA VAL A 19 -3.814 -2.984 4.644 1.00 0.00 C ATOM 248 C VAL A 19 -2.520 -2.191 4.781 1.00 0.00 C ATOM 249 O VAL A 19 -1.756 -2.057 3.825 1.00 0.00 O ATOM 250 CB VAL A 19 -5.004 -2.006 4.627 1.00 0.00 C ATOM 251 CG1 VAL A 19 -4.763 -0.889 3.623 1.00 0.00 C ATOM 252 CG2 VAL A 19 -6.297 -2.744 4.315 1.00 0.00 C ATOM 0 H VAL A 19 -4.855 -3.959 6.180 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.797 -3.541 3.707 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.098 -1.559 5.617 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.614 -0.208 3.625 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.860 -0.342 3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.642 -1.315 2.627 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.127 -2.037 4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.217 -3.221 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.475 -3.504 5.076 1.00 0.00 H new ATOM 262 N LYS A 20 -2.278 -1.666 5.978 1.00 0.00 N ATOM 263 CA LYS A 20 -1.075 -0.886 6.243 1.00 0.00 C ATOM 264 C LYS A 20 0.129 -1.482 5.521 1.00 0.00 C ATOM 265 O LYS A 20 0.965 -0.754 4.983 1.00 0.00 O ATOM 266 CB LYS A 20 -0.803 -0.827 7.748 1.00 0.00 C ATOM 267 CG LYS A 20 0.356 0.082 8.121 1.00 0.00 C ATOM 268 CD LYS A 20 0.726 -0.060 9.588 1.00 0.00 C ATOM 269 CE LYS A 20 -0.067 0.903 10.458 1.00 0.00 C ATOM 270 NZ LYS A 20 -1.369 0.320 10.886 1.00 0.00 N ATOM 0 H LYS A 20 -2.900 -1.767 6.780 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.237 0.125 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.703 -0.483 8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.596 -1.834 8.111 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.221 -0.157 7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.090 1.118 7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.540 -1.084 9.914 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.792 0.127 9.715 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.520 1.165 11.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.246 1.827 9.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.141 0.967 10.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.511 -0.596 10.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.365 0.181 11.917 1.00 0.00 H new ATOM 284 N ILE A 21 0.211 -2.808 5.511 1.00 0.00 N ATOM 285 CA ILE A 21 1.312 -3.500 4.852 1.00 0.00 C ATOM 286 C ILE A 21 1.284 -3.268 3.345 1.00 0.00 C ATOM 287 O ILE A 21 2.303 -2.938 2.738 1.00 0.00 O ATOM 288 CB ILE A 21 1.270 -5.014 5.128 1.00 0.00 C ATOM 289 CG1 ILE A 21 1.619 -5.298 6.591 1.00 0.00 C ATOM 290 CG2 ILE A 21 2.225 -5.749 4.199 1.00 0.00 C ATOM 291 CD1 ILE A 21 0.414 -5.326 7.505 1.00 0.00 C ATOM 0 H ILE A 21 -0.472 -3.425 5.952 1.00 0.00 H new ATOM 0 HA ILE A 21 2.234 -3.089 5.263 1.00 0.00 H new ATOM 0 HB ILE A 21 0.259 -5.374 4.938 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.135 -6.256 6.654 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.315 -4.537 6.944 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.184 -6.818 4.407 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.936 -5.569 3.164 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.240 -5.387 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.736 -5.532 8.526 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.090 -4.360 7.472 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.273 -6.106 7.177 1.00 0.00 H new ATOM 303 N LEU A 22 0.110 -3.442 2.748 1.00 0.00 N ATOM 304 CA LEU A 22 -0.052 -3.250 1.311 1.00 0.00 C ATOM 305 C LEU A 22 0.087 -1.777 0.939 1.00 0.00 C ATOM 306 O LEU A 22 0.895 -1.416 0.083 1.00 0.00 O ATOM 307 CB LEU A 22 -1.415 -3.775 0.857 1.00 0.00 C ATOM 308 CG LEU A 22 -1.619 -5.288 0.958 1.00 0.00 C ATOM 309 CD1 LEU A 22 -2.992 -5.677 0.433 1.00 0.00 C ATOM 310 CD2 LEU A 22 -0.527 -6.025 0.197 1.00 0.00 C ATOM 0 H LEU A 22 -0.743 -3.715 3.236 1.00 0.00 H new ATOM 0 HA LEU A 22 0.734 -3.810 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.187 -3.284 1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.570 -3.476 -0.180 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.559 -5.574 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.120 -6.757 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.761 -5.176 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.081 -5.377 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.688 -7.100 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.555 -5.734 -0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.445 -5.770 0.618 1.00 0.00 H new ATOM 322 N ARG A 23 -0.705 -0.931 1.589 1.00 0.00 N ATOM 323 CA ARG A 23 -0.670 0.503 1.328 1.00 0.00 C ATOM 324 C ARG A 23 0.764 1.026 1.358 1.00 0.00 C ATOM 325 O ARG A 23 1.248 1.596 0.379 1.00 0.00 O ATOM 326 CB ARG A 23 -1.518 1.252 2.357 1.00 0.00 C ATOM 327 CG ARG A 23 -2.977 1.395 1.955 1.00 0.00 C ATOM 328 CD ARG A 23 -3.720 2.345 2.881 1.00 0.00 C ATOM 329 NE ARG A 23 -5.121 2.501 2.497 1.00 0.00 N ATOM 330 CZ ARG A 23 -6.050 3.010 3.298 1.00 0.00 C ATOM 331 NH1 ARG A 23 -5.729 3.411 4.521 1.00 0.00 N ATOM 332 NH2 ARG A 23 -7.303 3.119 2.877 1.00 0.00 N ATOM 0 H ARG A 23 -1.379 -1.214 2.300 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.082 0.676 0.334 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.462 0.729 3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.094 2.244 2.512 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.039 1.762 0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.458 0.417 1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.664 1.972 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.231 3.319 2.870 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.401 2.203 1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.766 3.329 4.848 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.445 3.802 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.554 2.812 1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.016 3.510 3.493 1.00 0.00 H new ATOM 346 N ASP A 24 1.436 0.829 2.486 1.00 0.00 N ATOM 347 CA ASP A 24 2.814 1.279 2.644 1.00 0.00 C ATOM 348 C ASP A 24 3.606 1.067 1.357 1.00 0.00 C ATOM 349 O ASP A 24 4.298 1.970 0.887 1.00 0.00 O ATOM 350 CB ASP A 24 3.487 0.537 3.799 1.00 0.00 C ATOM 351 CG ASP A 24 4.707 1.268 4.325 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.635 1.520 3.530 1.00 0.00 O ATOM 353 OD2 ASP A 24 4.733 1.587 5.532 1.00 0.00 O ATOM 0 H ASP A 24 1.049 0.360 3.305 1.00 0.00 H new ATOM 0 HA ASP A 24 2.798 2.346 2.868 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.770 0.404 4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.779 -0.459 3.466 1.00 0.00 H new ATOM 358 N TRP A 25 3.499 -0.130 0.793 1.00 0.00 N ATOM 359 CA TRP A 25 4.206 -0.461 -0.439 1.00 0.00 C ATOM 360 C TRP A 25 3.534 0.189 -1.643 1.00 0.00 C ATOM 361 O TRP A 25 4.204 0.626 -2.578 1.00 0.00 O ATOM 362 CB TRP A 25 4.263 -1.978 -0.627 1.00 0.00 C ATOM 363 CG TRP A 25 4.886 -2.392 -1.926 1.00 0.00 C ATOM 364 CD1 TRP A 25 6.136 -2.914 -2.105 1.00 0.00 C ATOM 365 CD2 TRP A 25 4.290 -2.317 -3.225 1.00 0.00 C ATOM 366 NE1 TRP A 25 6.352 -3.168 -3.438 1.00 0.00 N ATOM 367 CE2 TRP A 25 5.235 -2.811 -4.146 1.00 0.00 C ATOM 368 CE3 TRP A 25 3.050 -1.882 -3.700 1.00 0.00 C ATOM 369 CZ2 TRP A 25 4.976 -2.880 -5.512 1.00 0.00 C ATOM 370 CZ3 TRP A 25 2.795 -1.951 -5.057 1.00 0.00 C ATOM 371 CH2 TRP A 25 3.753 -2.448 -5.950 1.00 0.00 C ATOM 0 H TRP A 25 2.929 -0.888 1.169 1.00 0.00 H new ATOM 0 HA TRP A 25 5.222 -0.074 -0.361 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.828 -2.418 0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 25 3.252 -2.382 -0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 25 6.849 -3.100 -1.315 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.206 -3.559 -3.836 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.304 -1.499 -3.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.714 -3.261 -6.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.841 -1.616 -5.435 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.522 -2.491 -7.004 1.00 0.00 H new ATOM 382 N MET A 26 2.206 0.249 -1.614 1.00 0.00 N ATOM 383 CA MET A 26 1.444 0.847 -2.704 1.00 0.00 C ATOM 384 C MET A 26 1.752 2.335 -2.829 1.00 0.00 C ATOM 385 O MET A 26 1.639 2.913 -3.910 1.00 0.00 O ATOM 386 CB MET A 26 -0.055 0.641 -2.479 1.00 0.00 C ATOM 387 CG MET A 26 -0.928 1.434 -3.438 1.00 0.00 C ATOM 388 SD MET A 26 -1.138 0.610 -5.029 1.00 0.00 S ATOM 389 CE MET A 26 -2.924 0.551 -5.145 1.00 0.00 C ATOM 0 H MET A 26 1.636 -0.109 -0.848 1.00 0.00 H new ATOM 0 HA MET A 26 1.736 0.355 -3.632 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.287 -0.419 -2.581 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.303 0.924 -1.456 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.906 1.595 -2.985 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.485 2.417 -3.598 1.00 0.00 H new ATOM 0 HE1 MET A 26 -3.213 0.233 -6.147 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.313 -0.157 -4.413 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.334 1.541 -4.946 1.00 0.00 H new ATOM 399 N TYR A 27 2.140 2.950 -1.717 1.00 0.00 N ATOM 400 CA TYR A 27 2.461 4.373 -1.703 1.00 0.00 C ATOM 401 C TYR A 27 3.755 4.647 -2.462 1.00 0.00 C ATOM 402 O TYR A 27 3.780 5.431 -3.411 1.00 0.00 O ATOM 403 CB TYR A 27 2.584 4.874 -0.263 1.00 0.00 C ATOM 404 CG TYR A 27 2.860 6.357 -0.160 1.00 0.00 C ATOM 405 CD1 TYR A 27 1.915 7.290 -0.571 1.00 0.00 C ATOM 406 CD2 TYR A 27 4.065 6.826 0.349 1.00 0.00 C ATOM 407 CE1 TYR A 27 2.163 8.646 -0.480 1.00 0.00 C ATOM 408 CE2 TYR A 27 4.321 8.180 0.445 1.00 0.00 C ATOM 409 CZ TYR A 27 3.367 9.086 0.029 1.00 0.00 C ATOM 410 OH TYR A 27 3.618 10.436 0.123 1.00 0.00 O ATOM 0 H TYR A 27 2.240 2.486 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 27 1.651 4.908 -2.199 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.662 4.646 0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.385 4.328 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.970 6.949 -0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.814 6.120 0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.418 9.357 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.263 8.528 0.843 1.00 0.00 H new ATOM 0 HH TYR A 27 4.510 10.577 0.503 1.00 0.00 H new ATOM 420 N LYS A 28 4.832 3.994 -2.036 1.00 0.00 N ATOM 421 CA LYS A 28 6.132 4.164 -2.674 1.00 0.00 C ATOM 422 C LYS A 28 6.071 3.769 -4.147 1.00 0.00 C ATOM 423 O LYS A 28 6.601 4.470 -5.010 1.00 0.00 O ATOM 424 CB LYS A 28 7.190 3.325 -1.954 1.00 0.00 C ATOM 425 CG LYS A 28 7.630 3.912 -0.624 1.00 0.00 C ATOM 426 CD LYS A 28 8.837 3.179 -0.063 1.00 0.00 C ATOM 427 CE LYS A 28 8.420 2.017 0.825 1.00 0.00 C ATOM 428 NZ LYS A 28 9.536 1.055 1.040 1.00 0.00 N ATOM 0 H LYS A 28 4.830 3.342 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 28 6.406 5.217 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.795 2.323 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.061 3.220 -2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.872 4.967 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.807 3.858 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.453 2.809 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.452 3.873 0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.080 2.399 1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.576 1.498 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.212 0.278 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.844 0.671 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.333 1.544 1.496 1.00 0.00 H new ATOM 442 N HIS A 29 5.421 2.644 -4.427 1.00 0.00 N ATOM 443 CA HIS A 29 5.289 2.158 -5.796 1.00 0.00 C ATOM 444 C HIS A 29 4.003 2.675 -6.435 1.00 0.00 C ATOM 445 O HIS A 29 3.678 2.325 -7.569 1.00 0.00 O ATOM 446 CB HIS A 29 5.304 0.629 -5.820 1.00 0.00 C ATOM 447 CG HIS A 29 6.516 0.033 -5.173 1.00 0.00 C ATOM 448 ND1 HIS A 29 6.692 -0.492 -3.938 1.00 0.00 N flip ATOM 449 CD2 HIS A 29 7.735 -0.071 -5.809 1.00 0.00 C flip ATOM 450 CE1 HIS A 29 8.001 -0.901 -3.852 1.00 0.00 C flip ATOM 451 NE2 HIS A 29 8.608 -0.636 -4.994 1.00 0.00 N flip ATOM 0 H HIS A 29 4.978 2.052 -3.725 1.00 0.00 H new ATOM 0 HA HIS A 29 6.136 2.532 -6.371 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.412 0.257 -5.315 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.250 0.289 -6.854 1.00 0.00 H new ATOM 0 HD1 HIS A 29 5.985 -0.570 -3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.944 0.258 -6.816 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.459 -1.364 -2.990 1.00 0.00 H new ATOM 460 N ARG A 30 3.276 3.510 -5.698 1.00 0.00 N ATOM 461 CA ARG A 30 2.026 4.073 -6.192 1.00 0.00 C ATOM 462 C ARG A 30 2.149 4.464 -7.662 1.00 0.00 C ATOM 463 O ARG A 30 1.225 4.258 -8.449 1.00 0.00 O ATOM 464 CB ARG A 30 1.628 5.294 -5.361 1.00 0.00 C ATOM 465 CG ARG A 30 2.409 6.550 -5.712 1.00 0.00 C ATOM 466 CD ARG A 30 1.904 7.755 -4.933 1.00 0.00 C ATOM 467 NE ARG A 30 2.573 8.989 -5.340 1.00 0.00 N ATOM 468 CZ ARG A 30 3.835 9.274 -5.038 1.00 0.00 C ATOM 469 NH1 ARG A 30 4.560 8.419 -4.331 1.00 0.00 N ATOM 470 NH2 ARG A 30 4.373 10.417 -5.443 1.00 0.00 N ATOM 0 H ARG A 30 3.532 3.811 -4.758 1.00 0.00 H new ATOM 0 HA ARG A 30 1.252 3.311 -6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.564 5.487 -5.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.775 5.068 -4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.466 6.394 -5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.325 6.745 -6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.829 7.859 -5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.063 7.591 -3.867 1.00 0.00 H new ATOM 0 HE ARG A 30 2.042 9.668 -5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.149 7.540 -4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.529 8.640 -4.101 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.818 11.078 -5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.342 10.635 -5.211 1.00 0.00 H new ATOM 484 N PHE A 31 3.296 5.029 -8.025 1.00 0.00 N ATOM 485 CA PHE A 31 3.539 5.449 -9.400 1.00 0.00 C ATOM 486 C PHE A 31 2.932 4.458 -10.388 1.00 0.00 C ATOM 487 O PHE A 31 2.341 4.849 -11.395 1.00 0.00 O ATOM 488 CB PHE A 31 5.041 5.586 -9.655 1.00 0.00 C ATOM 489 CG PHE A 31 5.651 6.799 -9.011 1.00 0.00 C ATOM 490 CD1 PHE A 31 5.027 8.033 -9.098 1.00 0.00 C ATOM 491 CD2 PHE A 31 6.848 6.704 -8.320 1.00 0.00 C ATOM 492 CE1 PHE A 31 5.585 9.150 -8.506 1.00 0.00 C ATOM 493 CE2 PHE A 31 7.411 7.818 -7.726 1.00 0.00 C ATOM 494 CZ PHE A 31 6.779 9.043 -7.820 1.00 0.00 C ATOM 0 H PHE A 31 4.071 5.206 -7.386 1.00 0.00 H new ATOM 0 HA PHE A 31 3.062 6.418 -9.547 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.547 4.695 -9.284 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.216 5.628 -10.730 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.094 8.123 -9.635 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.347 5.749 -8.245 1.00 0.00 H new ATOM 0 HE1 PHE A 31 5.088 10.106 -8.580 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.344 7.731 -7.189 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.218 9.915 -7.358 1.00 0.00 H new ATOM 504 N LYS A 32 3.083 3.171 -10.093 1.00 0.00 N ATOM 505 CA LYS A 32 2.550 2.121 -10.953 1.00 0.00 C ATOM 506 C LYS A 32 1.421 1.367 -10.256 1.00 0.00 C ATOM 507 O LYS A 32 0.494 0.882 -10.904 1.00 0.00 O ATOM 508 CB LYS A 32 3.660 1.145 -11.349 1.00 0.00 C ATOM 509 CG LYS A 32 4.360 0.505 -10.163 1.00 0.00 C ATOM 510 CD LYS A 32 5.811 0.184 -10.478 1.00 0.00 C ATOM 511 CE LYS A 32 6.729 1.344 -10.121 1.00 0.00 C ATOM 512 NZ LYS A 32 8.080 1.187 -10.725 1.00 0.00 N ATOM 0 H LYS A 32 3.570 2.830 -9.264 1.00 0.00 H new ATOM 0 HA LYS A 32 2.150 2.591 -11.851 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.236 0.361 -11.976 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.397 1.673 -11.954 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.313 1.177 -9.306 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.837 -0.409 -9.881 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.116 -0.706 -9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.912 -0.048 -11.538 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.284 2.278 -10.464 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.821 1.414 -9.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.676 1.997 -10.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.515 0.308 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.995 1.146 -11.761 1.00 0.00 H new ATOM 526 N ALA A 33 1.506 1.275 -8.933 1.00 0.00 N ATOM 527 CA ALA A 33 0.490 0.584 -8.149 1.00 0.00 C ATOM 528 C ALA A 33 0.248 -0.824 -8.683 1.00 0.00 C ATOM 529 O ALA A 33 -0.864 -1.346 -8.602 1.00 0.00 O ATOM 530 CB ALA A 33 -0.807 1.380 -8.146 1.00 0.00 C ATOM 0 H ALA A 33 2.268 1.670 -8.382 1.00 0.00 H new ATOM 0 HA ALA A 33 0.853 0.498 -7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.557 0.852 -7.557 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.629 2.363 -7.710 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.165 1.496 -9.169 1.00 0.00 H new ATOM 536 N TYR A 34 1.294 -1.432 -9.230 1.00 0.00 N ATOM 537 CA TYR A 34 1.194 -2.778 -9.781 1.00 0.00 C ATOM 538 C TYR A 34 2.363 -3.644 -9.321 1.00 0.00 C ATOM 539 O TYR A 34 3.424 -3.681 -9.943 1.00 0.00 O ATOM 540 CB TYR A 34 1.155 -2.725 -11.309 1.00 0.00 C ATOM 541 CG TYR A 34 -0.173 -2.263 -11.866 1.00 0.00 C ATOM 542 CD1 TYR A 34 -1.323 -3.023 -11.693 1.00 0.00 C ATOM 543 CD2 TYR A 34 -0.277 -1.066 -12.564 1.00 0.00 C ATOM 544 CE1 TYR A 34 -2.538 -2.605 -12.200 1.00 0.00 C ATOM 545 CE2 TYR A 34 -1.488 -0.640 -13.073 1.00 0.00 C ATOM 546 CZ TYR A 34 -2.616 -1.413 -12.889 1.00 0.00 C ATOM 547 OH TYR A 34 -3.824 -0.992 -13.396 1.00 0.00 O ATOM 0 H TYR A 34 2.222 -1.014 -9.304 1.00 0.00 H new ATOM 0 HA TYR A 34 0.269 -3.224 -9.416 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.940 -2.055 -11.661 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.380 -3.716 -11.704 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.266 -3.957 -11.153 1.00 0.00 H new ATOM 0 HD2 TYR A 34 0.604 -0.459 -12.711 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.422 -3.209 -12.058 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.552 0.293 -13.612 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.706 -0.133 -13.852 1.00 0.00 H new ATOM 557 N PRO A 35 2.164 -4.358 -8.203 1.00 0.00 N ATOM 558 CA PRO A 35 3.189 -5.238 -7.633 1.00 0.00 C ATOM 559 C PRO A 35 3.438 -6.472 -8.495 1.00 0.00 C ATOM 560 O PRO A 35 2.654 -6.783 -9.391 1.00 0.00 O ATOM 561 CB PRO A 35 2.598 -5.642 -6.280 1.00 0.00 C ATOM 562 CG PRO A 35 1.125 -5.507 -6.455 1.00 0.00 C ATOM 563 CD PRO A 35 0.924 -4.363 -7.409 1.00 0.00 C ATOM 0 HA PRO A 35 4.157 -4.742 -7.560 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.873 -6.663 -6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.962 -4.997 -5.480 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.693 -6.426 -6.851 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.635 -5.310 -5.501 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.046 -4.513 -8.037 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.781 -3.420 -6.881 1.00 0.00 H new ATOM 571 N SER A 36 4.533 -7.171 -8.216 1.00 0.00 N ATOM 572 CA SER A 36 4.887 -8.369 -8.968 1.00 0.00 C ATOM 573 C SER A 36 4.591 -9.627 -8.157 1.00 0.00 C ATOM 574 O SER A 36 4.618 -9.606 -6.928 1.00 0.00 O ATOM 575 CB SER A 36 6.367 -8.336 -9.356 1.00 0.00 C ATOM 576 OG SER A 36 6.619 -9.164 -10.478 1.00 0.00 O ATOM 0 H SER A 36 5.190 -6.929 -7.475 1.00 0.00 H new ATOM 0 HA SER A 36 4.282 -8.390 -9.874 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.664 -7.312 -9.582 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.975 -8.666 -8.513 1.00 0.00 H new ATOM 0 HG SER A 36 7.571 -9.124 -10.707 1.00 0.00 H new ATOM 582 N GLU A 37 4.306 -10.721 -8.857 1.00 0.00 N ATOM 583 CA GLU A 37 4.004 -11.988 -8.202 1.00 0.00 C ATOM 584 C GLU A 37 4.839 -12.160 -6.937 1.00 0.00 C ATOM 585 O GLU A 37 4.399 -12.782 -5.970 1.00 0.00 O ATOM 586 CB GLU A 37 4.259 -13.156 -9.158 1.00 0.00 C ATOM 587 CG GLU A 37 3.304 -13.195 -10.339 1.00 0.00 C ATOM 588 CD GLU A 37 3.143 -14.590 -10.913 1.00 0.00 C ATOM 589 OE1 GLU A 37 2.679 -15.484 -10.174 1.00 0.00 O ATOM 590 OE2 GLU A 37 3.481 -14.787 -12.098 1.00 0.00 O ATOM 0 H GLU A 37 4.278 -10.755 -9.876 1.00 0.00 H new ATOM 0 HA GLU A 37 2.951 -11.980 -7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.282 -13.093 -9.530 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.178 -14.092 -8.605 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.329 -12.820 -10.026 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.668 -12.525 -11.118 1.00 0.00 H new ATOM 597 N GLU A 38 6.048 -11.606 -6.953 1.00 0.00 N ATOM 598 CA GLU A 38 6.945 -11.699 -5.808 1.00 0.00 C ATOM 599 C GLU A 38 6.519 -10.738 -4.702 1.00 0.00 C ATOM 600 O GLU A 38 6.384 -11.130 -3.543 1.00 0.00 O ATOM 601 CB GLU A 38 8.384 -11.398 -6.233 1.00 0.00 C ATOM 602 CG GLU A 38 9.052 -12.544 -6.974 1.00 0.00 C ATOM 603 CD GLU A 38 8.592 -12.653 -8.415 1.00 0.00 C ATOM 604 OE1 GLU A 38 8.948 -11.767 -9.220 1.00 0.00 O ATOM 605 OE2 GLU A 38 7.877 -13.625 -8.738 1.00 0.00 O ATOM 0 H GLU A 38 6.428 -11.089 -7.746 1.00 0.00 H new ATOM 0 HA GLU A 38 6.893 -12.717 -5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.388 -10.513 -6.870 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.972 -11.157 -5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.133 -12.406 -6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.839 -13.480 -6.457 1.00 0.00 H new ATOM 612 N GLU A 39 6.308 -9.478 -5.070 1.00 0.00 N ATOM 613 CA GLU A 39 5.898 -8.461 -4.109 1.00 0.00 C ATOM 614 C GLU A 39 4.641 -8.895 -3.360 1.00 0.00 C ATOM 615 O GLU A 39 4.600 -8.879 -2.130 1.00 0.00 O ATOM 616 CB GLU A 39 5.649 -7.128 -4.818 1.00 0.00 C ATOM 617 CG GLU A 39 6.882 -6.563 -5.502 1.00 0.00 C ATOM 618 CD GLU A 39 8.083 -6.498 -4.578 1.00 0.00 C ATOM 619 OE1 GLU A 39 7.989 -5.823 -3.531 1.00 0.00 O ATOM 620 OE2 GLU A 39 9.116 -7.120 -4.902 1.00 0.00 O ATOM 0 H GLU A 39 6.414 -9.138 -6.026 1.00 0.00 H new ATOM 0 HA GLU A 39 6.704 -8.334 -3.387 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.862 -7.262 -5.560 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.282 -6.403 -4.092 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.127 -7.179 -6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.660 -5.563 -5.875 1.00 0.00 H new ATOM 627 N LYS A 40 3.616 -9.282 -4.112 1.00 0.00 N ATOM 628 CA LYS A 40 2.356 -9.721 -3.523 1.00 0.00 C ATOM 629 C LYS A 40 2.587 -10.853 -2.528 1.00 0.00 C ATOM 630 O LYS A 40 2.314 -10.709 -1.337 1.00 0.00 O ATOM 631 CB LYS A 40 1.390 -10.178 -4.618 1.00 0.00 C ATOM 632 CG LYS A 40 1.613 -9.490 -5.953 1.00 0.00 C ATOM 633 CD LYS A 40 0.372 -9.554 -6.828 1.00 0.00 C ATOM 634 CE LYS A 40 0.664 -9.086 -8.245 1.00 0.00 C ATOM 635 NZ LYS A 40 -0.496 -9.307 -9.152 1.00 0.00 N ATOM 0 H LYS A 40 3.633 -9.301 -5.132 1.00 0.00 H new ATOM 0 HA LYS A 40 1.918 -8.877 -2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.490 -11.255 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.368 -9.992 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.888 -8.449 -5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.449 -9.961 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.005 -10.576 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.413 -8.935 -6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.918 -8.026 -8.232 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.534 -9.618 -8.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.234 -9.038 -10.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.766 -10.311 -9.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.299 -8.726 -8.836 1.00 0.00 H new ATOM 649 N GLN A 41 3.092 -11.978 -3.025 1.00 0.00 N ATOM 650 CA GLN A 41 3.360 -13.134 -2.177 1.00 0.00 C ATOM 651 C GLN A 41 4.071 -12.716 -0.894 1.00 0.00 C ATOM 652 O GLN A 41 3.756 -13.207 0.189 1.00 0.00 O ATOM 653 CB GLN A 41 4.206 -14.161 -2.932 1.00 0.00 C ATOM 654 CG GLN A 41 4.123 -15.563 -2.351 1.00 0.00 C ATOM 655 CD GLN A 41 2.722 -16.138 -2.415 1.00 0.00 C ATOM 656 OE1 GLN A 41 2.094 -16.158 -3.474 1.00 0.00 O ATOM 657 NE2 GLN A 41 2.224 -16.612 -1.279 1.00 0.00 N ATOM 0 H GLN A 41 3.323 -12.113 -4.009 1.00 0.00 H new ATOM 0 HA GLN A 41 2.405 -13.586 -1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 41 3.885 -14.189 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 41 5.246 -13.836 -2.928 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.806 -16.218 -2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.457 -15.543 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.779 -16.575 -0.424 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.286 -17.013 -1.261 1.00 0.00 H new ATOM 666 N MET A 42 5.031 -11.806 -1.025 1.00 0.00 N ATOM 667 CA MET A 42 5.786 -11.322 0.125 1.00 0.00 C ATOM 668 C MET A 42 4.859 -10.676 1.150 1.00 0.00 C ATOM 669 O MET A 42 4.889 -11.020 2.332 1.00 0.00 O ATOM 670 CB MET A 42 6.849 -10.317 -0.323 1.00 0.00 C ATOM 671 CG MET A 42 7.266 -9.346 0.769 1.00 0.00 C ATOM 672 SD MET A 42 8.360 -8.047 0.164 1.00 0.00 S ATOM 673 CE MET A 42 7.171 -6.895 -0.520 1.00 0.00 C ATOM 0 H MET A 42 5.304 -11.389 -1.915 1.00 0.00 H new ATOM 0 HA MET A 42 6.277 -12.176 0.592 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.728 -10.861 -0.669 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.468 -9.752 -1.174 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.376 -8.892 1.205 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.767 -9.895 1.566 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.698 -6.078 -1.013 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.541 -7.410 -1.245 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.550 -6.495 0.281 1.00 0.00 H new ATOM 683 N LEU A 43 4.038 -9.738 0.691 1.00 0.00 N ATOM 684 CA LEU A 43 3.103 -9.044 1.569 1.00 0.00 C ATOM 685 C LEU A 43 2.073 -10.012 2.143 1.00 0.00 C ATOM 686 O LEU A 43 1.688 -9.905 3.307 1.00 0.00 O ATOM 687 CB LEU A 43 2.395 -7.922 0.807 1.00 0.00 C ATOM 688 CG LEU A 43 3.301 -6.938 0.066 1.00 0.00 C ATOM 689 CD1 LEU A 43 2.540 -6.255 -1.059 1.00 0.00 C ATOM 690 CD2 LEU A 43 3.871 -5.908 1.030 1.00 0.00 C ATOM 0 H LEU A 43 4.001 -9.441 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 43 3.670 -8.614 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.715 -8.374 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.783 -7.361 1.513 1.00 0.00 H new ATOM 0 HG LEU A 43 4.130 -7.495 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.201 -5.558 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.182 -7.005 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.691 -5.711 -0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.513 -5.216 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.055 -5.355 1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.453 -6.414 1.800 1.00 0.00 H new ATOM 702 N SER A 44 1.634 -10.958 1.319 1.00 0.00 N ATOM 703 CA SER A 44 0.648 -11.945 1.744 1.00 0.00 C ATOM 704 C SER A 44 1.106 -12.658 3.013 1.00 0.00 C ATOM 705 O SER A 44 0.291 -13.186 3.768 1.00 0.00 O ATOM 706 CB SER A 44 0.405 -12.966 0.631 1.00 0.00 C ATOM 707 OG SER A 44 -0.092 -14.184 1.157 1.00 0.00 O ATOM 0 H SER A 44 1.945 -11.062 0.353 1.00 0.00 H new ATOM 0 HA SER A 44 -0.284 -11.423 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.305 -12.561 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.335 -13.151 0.093 1.00 0.00 H new ATOM 0 HG SER A 44 -0.908 -14.010 1.671 1.00 0.00 H new ATOM 713 N GLU A 45 2.416 -12.668 3.239 1.00 0.00 N ATOM 714 CA GLU A 45 2.982 -13.317 4.415 1.00 0.00 C ATOM 715 C GLU A 45 2.737 -12.482 5.669 1.00 0.00 C ATOM 716 O GLU A 45 2.491 -13.019 6.749 1.00 0.00 O ATOM 717 CB GLU A 45 4.484 -13.544 4.227 1.00 0.00 C ATOM 718 CG GLU A 45 4.817 -14.515 3.106 1.00 0.00 C ATOM 719 CD GLU A 45 6.282 -14.478 2.719 1.00 0.00 C ATOM 720 OE1 GLU A 45 7.135 -14.724 3.597 1.00 0.00 O ATOM 721 OE2 GLU A 45 6.576 -14.205 1.536 1.00 0.00 O ATOM 0 H GLU A 45 3.104 -12.234 2.624 1.00 0.00 H new ATOM 0 HA GLU A 45 2.488 -14.281 4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.965 -12.587 4.023 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.906 -13.920 5.159 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.552 -15.526 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.208 -14.279 2.233 1.00 0.00 H new ATOM 728 N LYS A 46 2.805 -11.163 5.517 1.00 0.00 N ATOM 729 CA LYS A 46 2.589 -10.252 6.634 1.00 0.00 C ATOM 730 C LYS A 46 1.100 -10.029 6.875 1.00 0.00 C ATOM 731 O LYS A 46 0.644 -9.989 8.019 1.00 0.00 O ATOM 732 CB LYS A 46 3.279 -8.912 6.366 1.00 0.00 C ATOM 733 CG LYS A 46 4.762 -9.041 6.066 1.00 0.00 C ATOM 734 CD LYS A 46 5.240 -7.942 5.132 1.00 0.00 C ATOM 735 CE LYS A 46 6.727 -8.066 4.838 1.00 0.00 C ATOM 736 NZ LYS A 46 7.038 -9.300 4.065 1.00 0.00 N ATOM 0 H LYS A 46 3.008 -10.702 4.630 1.00 0.00 H new ATOM 0 HA LYS A 46 3.020 -10.704 7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.788 -8.422 5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.147 -8.265 7.233 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.327 -9.000 6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.960 -10.014 5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.679 -7.987 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.037 -6.969 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.061 -7.193 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.283 -8.075 5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.953 -9.187 3.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.085 -10.113 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.293 -9.463 3.358 1.00 0.00 H new ATOM 750 N THR A 47 0.344 -9.887 5.791 1.00 0.00 N ATOM 751 CA THR A 47 -1.094 -9.669 5.885 1.00 0.00 C ATOM 752 C THR A 47 -1.845 -10.992 5.994 1.00 0.00 C ATOM 753 O THR A 47 -3.032 -11.018 6.316 1.00 0.00 O ATOM 754 CB THR A 47 -1.625 -8.889 4.668 1.00 0.00 C ATOM 755 OG1 THR A 47 -1.436 -9.657 3.474 1.00 0.00 O ATOM 756 CG2 THR A 47 -0.917 -7.550 4.533 1.00 0.00 C ATOM 0 H THR A 47 0.704 -9.919 4.837 1.00 0.00 H new ATOM 0 HA THR A 47 -1.266 -9.081 6.787 1.00 0.00 H new ATOM 0 HB THR A 47 -2.689 -8.706 4.817 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.479 -9.714 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.309 -7.017 3.667 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.087 -6.956 5.431 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.153 -7.715 4.404 1.00 0.00 H new ATOM 764 N ASN A 48 -1.144 -12.088 5.723 1.00 0.00 N ATOM 765 CA ASN A 48 -1.745 -13.415 5.790 1.00 0.00 C ATOM 766 C ASN A 48 -2.916 -13.533 4.819 1.00 0.00 C ATOM 767 O ASN A 48 -3.888 -14.242 5.083 1.00 0.00 O ATOM 768 CB ASN A 48 -2.219 -13.711 7.215 1.00 0.00 C ATOM 769 CG ASN A 48 -1.086 -14.158 8.119 1.00 0.00 C ATOM 770 OD1 ASN A 48 -0.478 -13.347 8.817 1.00 0.00 O ATOM 771 ND2 ASN A 48 -0.799 -15.455 8.111 1.00 0.00 N ATOM 0 H ASN A 48 -0.160 -12.084 5.455 1.00 0.00 H new ATOM 0 HA ASN A 48 -0.986 -14.144 5.506 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.684 -12.818 7.633 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.985 -14.486 7.187 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.048 -15.815 8.700 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.330 -16.091 7.516 1.00 0.00 H new ATOM 778 N LEU A 49 -2.816 -12.833 3.694 1.00 0.00 N ATOM 779 CA LEU A 49 -3.865 -12.859 2.681 1.00 0.00 C ATOM 780 C LEU A 49 -3.504 -13.812 1.546 1.00 0.00 C ATOM 781 O LEU A 49 -2.484 -14.499 1.600 1.00 0.00 O ATOM 782 CB LEU A 49 -4.101 -11.453 2.127 1.00 0.00 C ATOM 783 CG LEU A 49 -4.303 -10.347 3.164 1.00 0.00 C ATOM 784 CD1 LEU A 49 -4.215 -8.978 2.508 1.00 0.00 C ATOM 785 CD2 LEU A 49 -5.640 -10.517 3.871 1.00 0.00 C ATOM 0 H LEU A 49 -2.019 -12.241 3.461 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.781 -13.216 3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.251 -11.184 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -4.978 -11.482 1.480 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.509 -10.422 3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.361 -8.204 3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.234 -8.857 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.987 -8.891 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.767 -9.722 4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.447 -10.468 3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.665 -11.483 4.375 1.00 0.00 H new ATOM 797 N SER A 50 -4.345 -13.845 0.518 1.00 0.00 N ATOM 798 CA SER A 50 -4.115 -14.714 -0.630 1.00 0.00 C ATOM 799 C SER A 50 -3.803 -13.894 -1.879 1.00 0.00 C ATOM 800 O SER A 50 -4.450 -12.882 -2.149 1.00 0.00 O ATOM 801 CB SER A 50 -5.338 -15.599 -0.880 1.00 0.00 C ATOM 802 OG SER A 50 -5.609 -16.423 0.241 1.00 0.00 O ATOM 0 H SER A 50 -5.192 -13.280 0.456 1.00 0.00 H new ATOM 0 HA SER A 50 -3.256 -15.347 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.205 -14.974 -1.094 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.168 -16.220 -1.759 1.00 0.00 H new ATOM 0 HG SER A 50 -6.396 -16.977 0.057 1.00 0.00 H new ATOM 808 N LEU A 51 -2.807 -14.339 -2.637 1.00 0.00 N ATOM 809 CA LEU A 51 -2.407 -13.648 -3.857 1.00 0.00 C ATOM 810 C LEU A 51 -3.617 -13.045 -4.563 1.00 0.00 C ATOM 811 O LEU A 51 -3.598 -11.881 -4.966 1.00 0.00 O ATOM 812 CB LEU A 51 -1.681 -14.612 -4.798 1.00 0.00 C ATOM 813 CG LEU A 51 -0.240 -14.959 -4.422 1.00 0.00 C ATOM 814 CD1 LEU A 51 0.318 -16.013 -5.366 1.00 0.00 C ATOM 815 CD2 LEU A 51 0.631 -13.711 -4.438 1.00 0.00 C ATOM 0 H LEU A 51 -2.262 -15.175 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.730 -12.839 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.254 -15.537 -4.851 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.680 -14.180 -5.799 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.236 -15.367 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.344 -16.248 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.291 -16.915 -5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.301 -15.632 -6.387 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.653 -13.977 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.622 -13.274 -5.436 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.243 -12.987 -3.721 1.00 0.00 H new ATOM 827 N LEU A 52 -4.669 -13.843 -4.708 1.00 0.00 N ATOM 828 CA LEU A 52 -5.891 -13.388 -5.363 1.00 0.00 C ATOM 829 C LEU A 52 -6.438 -12.136 -4.685 1.00 0.00 C ATOM 830 O LEU A 52 -6.776 -11.157 -5.349 1.00 0.00 O ATOM 831 CB LEU A 52 -6.946 -14.495 -5.344 1.00 0.00 C ATOM 832 CG LEU A 52 -8.377 -14.063 -5.665 1.00 0.00 C ATOM 833 CD1 LEU A 52 -8.490 -13.625 -7.117 1.00 0.00 C ATOM 834 CD2 LEU A 52 -9.354 -15.192 -5.370 1.00 0.00 C ATOM 0 H LEU A 52 -4.701 -14.809 -4.381 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.650 -13.143 -6.397 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -6.651 -15.263 -6.059 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.940 -14.958 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 52 -8.630 -13.214 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -9.516 -13.321 -7.327 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.819 -12.785 -7.297 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -8.217 -14.454 -7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -10.368 -14.867 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -9.102 -16.060 -5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.294 -15.459 -4.315 1.00 0.00 H new ATOM 846 N GLN A 53 -6.520 -12.175 -3.359 1.00 0.00 N ATOM 847 CA GLN A 53 -7.025 -11.043 -2.592 1.00 0.00 C ATOM 848 C GLN A 53 -6.092 -9.843 -2.714 1.00 0.00 C ATOM 849 O GLN A 53 -6.543 -8.701 -2.809 1.00 0.00 O ATOM 850 CB GLN A 53 -7.189 -11.429 -1.121 1.00 0.00 C ATOM 851 CG GLN A 53 -8.344 -12.384 -0.867 1.00 0.00 C ATOM 852 CD GLN A 53 -8.406 -12.855 0.573 1.00 0.00 C ATOM 853 OE1 GLN A 53 -8.400 -14.056 0.845 1.00 0.00 O ATOM 854 NE2 GLN A 53 -8.467 -11.910 1.503 1.00 0.00 N ATOM 0 H GLN A 53 -6.243 -12.978 -2.794 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.998 -10.766 -2.998 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.265 -11.888 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.340 -10.525 -0.531 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.281 -11.891 -1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.247 -13.248 -1.524 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.469 -10.927 1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.511 -12.167 2.489 1.00 0.00 H new ATOM 863 N ILE A 54 -4.790 -10.109 -2.710 1.00 0.00 N ATOM 864 CA ILE A 54 -3.794 -9.051 -2.821 1.00 0.00 C ATOM 865 C ILE A 54 -4.015 -8.218 -4.079 1.00 0.00 C ATOM 866 O ILE A 54 -4.404 -7.053 -4.004 1.00 0.00 O ATOM 867 CB ILE A 54 -2.365 -9.623 -2.843 1.00 0.00 C ATOM 868 CG1 ILE A 54 -2.118 -10.484 -1.602 1.00 0.00 C ATOM 869 CG2 ILE A 54 -1.345 -8.498 -2.924 1.00 0.00 C ATOM 870 CD1 ILE A 54 -2.218 -9.715 -0.303 1.00 0.00 C ATOM 0 H ILE A 54 -4.400 -11.048 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.909 -8.416 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.255 -10.251 -3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.839 -11.301 -1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.128 -10.934 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.340 -8.919 -2.939 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.510 -7.922 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.453 -7.846 -2.057 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.032 -10.388 0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.478 -8.914 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.216 -9.287 -0.209 1.00 0.00 H new ATOM 882 N SER A 55 -3.766 -8.825 -5.236 1.00 0.00 N ATOM 883 CA SER A 55 -3.936 -8.139 -6.511 1.00 0.00 C ATOM 884 C SER A 55 -5.344 -7.565 -6.636 1.00 0.00 C ATOM 885 O SER A 55 -5.524 -6.414 -7.032 1.00 0.00 O ATOM 886 CB SER A 55 -3.659 -9.098 -7.671 1.00 0.00 C ATOM 887 OG SER A 55 -3.513 -8.393 -8.891 1.00 0.00 O ATOM 0 H SER A 55 -3.446 -9.790 -5.316 1.00 0.00 H new ATOM 0 HA SER A 55 -3.222 -7.316 -6.551 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.753 -9.669 -7.467 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.475 -9.815 -7.757 1.00 0.00 H new ATOM 0 HG SER A 55 -3.335 -9.028 -9.616 1.00 0.00 H new ATOM 893 N ASN A 56 -6.340 -8.376 -6.294 1.00 0.00 N ATOM 894 CA ASN A 56 -7.733 -7.951 -6.368 1.00 0.00 C ATOM 895 C ASN A 56 -7.937 -6.629 -5.634 1.00 0.00 C ATOM 896 O ASN A 56 -8.616 -5.730 -6.130 1.00 0.00 O ATOM 897 CB ASN A 56 -8.648 -9.024 -5.776 1.00 0.00 C ATOM 898 CG ASN A 56 -8.995 -10.107 -6.779 1.00 0.00 C ATOM 899 OD1 ASN A 56 -9.717 -11.124 -6.325 1.00 0.00 O flip ATOM 900 ND2 ASN A 56 -8.618 -10.029 -7.948 1.00 0.00 N flip ATOM 0 H ASN A 56 -6.208 -9.332 -5.963 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.988 -7.806 -7.418 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.161 -9.476 -4.912 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.566 -8.557 -5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.064 -9.228 -8.253 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.859 -10.765 -8.612 1.00 0.00 H new ATOM 907 N TRP A 57 -7.346 -6.520 -4.450 1.00 0.00 N ATOM 908 CA TRP A 57 -7.463 -5.308 -3.647 1.00 0.00 C ATOM 909 C TRP A 57 -6.774 -4.132 -4.331 1.00 0.00 C ATOM 910 O TRP A 57 -7.301 -3.020 -4.355 1.00 0.00 O ATOM 911 CB TRP A 57 -6.859 -5.531 -2.259 1.00 0.00 C ATOM 912 CG TRP A 57 -6.625 -4.259 -1.502 1.00 0.00 C ATOM 913 CD1 TRP A 57 -7.476 -3.666 -0.613 1.00 0.00 C ATOM 914 CD2 TRP A 57 -5.465 -3.422 -1.568 1.00 0.00 C ATOM 915 NE1 TRP A 57 -6.915 -2.511 -0.123 1.00 0.00 N ATOM 916 CE2 TRP A 57 -5.681 -2.340 -0.693 1.00 0.00 C ATOM 917 CE3 TRP A 57 -4.264 -3.483 -2.280 1.00 0.00 C ATOM 918 CZ2 TRP A 57 -4.740 -1.329 -0.513 1.00 0.00 C ATOM 919 CZ3 TRP A 57 -3.332 -2.479 -2.101 1.00 0.00 C ATOM 920 CH2 TRP A 57 -3.574 -1.414 -1.223 1.00 0.00 C ATOM 0 H TRP A 57 -6.781 -7.255 -4.025 1.00 0.00 H new ATOM 0 HA TRP A 57 -8.522 -5.073 -3.542 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -7.523 -6.173 -1.680 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -5.913 -6.063 -2.363 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.447 -4.049 -0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.347 -1.883 0.555 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -4.068 -4.300 -2.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -4.924 -0.507 0.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.401 -2.516 -2.647 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -2.825 -0.645 -1.105 1.00 0.00 H new ATOM 931 N PHE A 58 -5.595 -4.386 -4.888 1.00 0.00 N ATOM 932 CA PHE A 58 -4.834 -3.347 -5.573 1.00 0.00 C ATOM 933 C PHE A 58 -5.665 -2.704 -6.679 1.00 0.00 C ATOM 934 O PHE A 58 -5.637 -1.487 -6.863 1.00 0.00 O ATOM 935 CB PHE A 58 -3.547 -3.932 -6.161 1.00 0.00 C ATOM 936 CG PHE A 58 -2.377 -3.870 -5.221 1.00 0.00 C ATOM 937 CD1 PHE A 58 -1.660 -2.695 -5.063 1.00 0.00 C ATOM 938 CD2 PHE A 58 -1.995 -4.986 -4.495 1.00 0.00 C ATOM 939 CE1 PHE A 58 -0.582 -2.636 -4.200 1.00 0.00 C ATOM 940 CE2 PHE A 58 -0.919 -4.933 -3.630 1.00 0.00 C ATOM 941 CZ PHE A 58 -0.212 -3.756 -3.481 1.00 0.00 C ATOM 0 H PHE A 58 -5.146 -5.302 -4.879 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.576 -2.579 -4.843 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.724 -4.971 -6.440 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.297 -3.394 -7.075 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.947 -1.815 -5.620 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.545 -5.909 -4.606 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.029 -1.715 -4.088 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.631 -5.811 -3.071 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.628 -3.711 -2.804 1.00 0.00 H new ATOM 951 N ILE A 59 -6.403 -3.531 -7.413 1.00 0.00 N ATOM 952 CA ILE A 59 -7.243 -3.043 -8.500 1.00 0.00 C ATOM 953 C ILE A 59 -8.153 -1.915 -8.028 1.00 0.00 C ATOM 954 O ILE A 59 -7.947 -0.752 -8.372 1.00 0.00 O ATOM 955 CB ILE A 59 -8.107 -4.171 -9.093 1.00 0.00 C ATOM 956 CG1 ILE A 59 -7.218 -5.268 -9.684 1.00 0.00 C ATOM 957 CG2 ILE A 59 -9.048 -3.617 -10.153 1.00 0.00 C ATOM 958 CD1 ILE A 59 -7.950 -6.567 -9.938 1.00 0.00 C ATOM 0 H ILE A 59 -6.436 -4.541 -7.275 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.572 -2.666 -9.272 1.00 0.00 H new ATOM 0 HB ILE A 59 -8.707 -4.606 -8.294 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.790 -4.912 -10.621 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.386 -5.456 -9.005 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -9.652 -4.427 -10.563 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.701 -2.868 -9.704 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -8.466 -3.158 -10.952 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.259 -7.298 -10.357 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -8.355 -6.946 -9.000 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.765 -6.394 -10.641 1.00 0.00 H new ATOM 970 N ASN A 60 -9.162 -2.267 -7.237 1.00 0.00 N ATOM 971 CA ASN A 60 -10.104 -1.284 -6.716 1.00 0.00 C ATOM 972 C ASN A 60 -9.397 -0.279 -5.811 1.00 0.00 C ATOM 973 O ASN A 60 -9.799 0.881 -5.722 1.00 0.00 O ATOM 974 CB ASN A 60 -11.226 -1.981 -5.944 1.00 0.00 C ATOM 975 CG ASN A 60 -11.625 -3.303 -6.572 1.00 0.00 C ATOM 976 OD1 ASN A 60 -11.445 -4.365 -5.976 1.00 0.00 O ATOM 977 ND2 ASN A 60 -12.170 -3.242 -7.782 1.00 0.00 N ATOM 0 H ASN A 60 -9.348 -3.226 -6.943 1.00 0.00 H new ATOM 0 HA ASN A 60 -10.533 -0.746 -7.561 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -10.905 -2.152 -4.917 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -12.096 -1.325 -5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -12.459 -4.098 -8.255 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -12.300 -2.339 -8.238 1.00 0.00 H new ATOM 984 N ALA A 61 -8.342 -0.733 -5.143 1.00 0.00 N ATOM 985 CA ALA A 61 -7.578 0.126 -4.248 1.00 0.00 C ATOM 986 C ALA A 61 -6.705 1.100 -5.033 1.00 0.00 C ATOM 987 O ALA A 61 -6.304 2.143 -4.517 1.00 0.00 O ATOM 988 CB ALA A 61 -6.722 -0.715 -3.312 1.00 0.00 C ATOM 0 H ALA A 61 -7.997 -1.691 -5.205 1.00 0.00 H new ATOM 0 HA ALA A 61 -8.283 0.708 -3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.157 -0.060 -2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -7.364 -1.366 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -6.032 -1.322 -3.897 1.00 0.00 H new ATOM 994 N ARG A 62 -6.415 0.752 -6.282 1.00 0.00 N ATOM 995 CA ARG A 62 -5.588 1.594 -7.137 1.00 0.00 C ATOM 996 C ARG A 62 -6.412 2.725 -7.747 1.00 0.00 C ATOM 997 O ARG A 62 -5.863 3.695 -8.269 1.00 0.00 O ATOM 998 CB ARG A 62 -4.949 0.759 -8.248 1.00 0.00 C ATOM 999 CG ARG A 62 -4.091 1.571 -9.205 1.00 0.00 C ATOM 1000 CD ARG A 62 -3.623 0.732 -10.383 1.00 0.00 C ATOM 1001 NE ARG A 62 -4.561 0.787 -11.501 1.00 0.00 N ATOM 1002 CZ ARG A 62 -5.577 -0.055 -11.651 1.00 0.00 C ATOM 1003 NH1 ARG A 62 -5.786 -1.013 -10.757 1.00 0.00 N ATOM 1004 NH2 ARG A 62 -6.387 0.059 -12.695 1.00 0.00 N ATOM 0 H ARG A 62 -6.741 -0.107 -6.724 1.00 0.00 H new ATOM 0 HA ARG A 62 -4.801 2.031 -6.522 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.336 -0.021 -7.797 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.736 0.260 -8.814 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.660 2.426 -9.569 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.226 1.967 -8.673 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.645 1.083 -10.713 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.499 -0.303 -10.064 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.428 1.512 -12.206 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.166 -1.104 -9.952 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.567 -1.658 -10.874 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.230 0.794 -13.384 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.167 -0.589 -12.809 1.00 0.00 H new ATOM 1018 N ARG A 63 -7.732 2.592 -7.676 1.00 0.00 N ATOM 1019 CA ARG A 63 -8.632 3.601 -8.222 1.00 0.00 C ATOM 1020 C ARG A 63 -9.307 4.390 -7.103 1.00 0.00 C ATOM 1021 O ARG A 63 -10.077 5.316 -7.360 1.00 0.00 O ATOM 1022 CB ARG A 63 -9.691 2.945 -9.109 1.00 0.00 C ATOM 1023 CG ARG A 63 -10.915 2.468 -8.344 1.00 0.00 C ATOM 1024 CD ARG A 63 -11.686 1.415 -9.126 1.00 0.00 C ATOM 1025 NE ARG A 63 -13.076 1.318 -8.690 1.00 0.00 N ATOM 1026 CZ ARG A 63 -14.009 2.209 -9.008 1.00 0.00 C ATOM 1027 NH1 ARG A 63 -13.702 3.257 -9.759 1.00 0.00 N ATOM 1028 NH2 ARG A 63 -15.253 2.052 -8.573 1.00 0.00 N ATOM 0 H ARG A 63 -8.202 1.796 -7.246 1.00 0.00 H new ATOM 0 HA ARG A 63 -8.041 4.291 -8.824 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.005 3.657 -9.873 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -9.244 2.097 -9.628 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -10.607 2.056 -7.383 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.567 3.316 -8.133 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -11.655 1.658 -10.188 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -11.200 0.447 -9.006 1.00 0.00 H new ATOM 0 HE ARG A 63 -13.345 0.523 -8.110 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -12.747 3.382 -10.095 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.421 3.939 -10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -15.493 1.247 -7.994 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -15.969 2.736 -8.817 1.00 0.00 H new ATOM 1042 N ARG A 64 -9.014 4.016 -5.862 1.00 0.00 N ATOM 1043 CA ARG A 64 -9.594 4.687 -4.705 1.00 0.00 C ATOM 1044 C ARG A 64 -8.504 5.147 -3.741 1.00 0.00 C ATOM 1045 O ARG A 64 -8.550 6.263 -3.224 1.00 0.00 O ATOM 1046 CB ARG A 64 -10.568 3.754 -3.983 1.00 0.00 C ATOM 1047 CG ARG A 64 -11.598 4.485 -3.138 1.00 0.00 C ATOM 1048 CD ARG A 64 -12.767 3.581 -2.780 1.00 0.00 C ATOM 1049 NE ARG A 64 -13.866 4.324 -2.167 1.00 0.00 N ATOM 1050 CZ ARG A 64 -13.880 4.696 -0.892 1.00 0.00 C ATOM 1051 NH1 ARG A 64 -12.861 4.396 -0.099 1.00 0.00 N ATOM 1052 NH2 ARG A 64 -14.916 5.370 -0.408 1.00 0.00 N ATOM 0 H ARG A 64 -8.378 3.252 -5.632 1.00 0.00 H new ATOM 0 HA ARG A 64 -10.136 5.564 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -11.085 3.141 -4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.002 3.075 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -11.128 4.852 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -11.964 5.357 -3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -13.126 3.079 -3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -12.428 2.804 -2.095 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.666 4.570 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -12.063 3.878 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -12.875 4.683 0.880 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.702 5.602 -1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -14.926 5.655 0.571 1.00 0.00 H new ATOM 1066 N ILE A 65 -7.526 4.279 -3.504 1.00 0.00 N ATOM 1067 CA ILE A 65 -6.425 4.597 -2.603 1.00 0.00 C ATOM 1068 C ILE A 65 -5.325 5.364 -3.328 1.00 0.00 C ATOM 1069 O ILE A 65 -5.016 6.505 -2.982 1.00 0.00 O ATOM 1070 CB ILE A 65 -5.823 3.324 -1.979 1.00 0.00 C ATOM 1071 CG1 ILE A 65 -6.935 2.397 -1.483 1.00 0.00 C ATOM 1072 CG2 ILE A 65 -4.882 3.687 -0.840 1.00 0.00 C ATOM 1073 CD1 ILE A 65 -6.461 1.365 -0.484 1.00 0.00 C ATOM 0 H ILE A 65 -7.474 3.351 -3.923 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.837 5.221 -1.810 1.00 0.00 H new ATOM 0 HB ILE A 65 -5.252 2.798 -2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -7.721 2.998 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -7.379 1.886 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -4.464 2.777 -0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -4.074 4.312 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -5.432 4.232 -0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.302 0.743 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -5.696 0.739 -0.943 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.043 1.868 0.388 1.00 0.00 H new ATOM 1085 N LEU A 66 -4.737 4.730 -4.337 1.00 0.00 N ATOM 1086 CA LEU A 66 -3.671 5.353 -5.114 1.00 0.00 C ATOM 1087 C LEU A 66 -3.977 6.824 -5.377 1.00 0.00 C ATOM 1088 O LEU A 66 -3.158 7.709 -5.127 1.00 0.00 O ATOM 1089 CB LEU A 66 -3.482 4.615 -6.440 1.00 0.00 C ATOM 1090 CG LEU A 66 -2.693 5.361 -7.517 1.00 0.00 C ATOM 1091 CD1 LEU A 66 -1.236 5.507 -7.107 1.00 0.00 C ATOM 1092 CD2 LEU A 66 -2.804 4.642 -8.854 1.00 0.00 C ATOM 0 H LEU A 66 -4.980 3.786 -4.636 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.749 5.291 -4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.978 3.670 -6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -4.466 4.372 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.119 6.358 -7.627 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.691 6.040 -7.886 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.175 6.066 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.797 4.519 -6.968 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -2.237 5.187 -9.608 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.404 3.632 -8.758 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.851 4.591 -9.154 1.00 0.00 H new ATOM 1104 N PRO A 67 -5.186 7.095 -5.892 1.00 0.00 N ATOM 1105 CA PRO A 67 -5.629 8.458 -6.197 1.00 0.00 C ATOM 1106 C PRO A 67 -5.872 9.284 -4.938 1.00 0.00 C ATOM 1107 O PRO A 67 -5.862 10.515 -4.980 1.00 0.00 O ATOM 1108 CB PRO A 67 -6.941 8.243 -6.956 1.00 0.00 C ATOM 1109 CG PRO A 67 -7.438 6.919 -6.487 1.00 0.00 C ATOM 1110 CD PRO A 67 -6.213 6.090 -6.214 1.00 0.00 C ATOM 0 HA PRO A 67 -4.880 9.013 -6.761 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.658 9.035 -6.739 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.780 8.246 -8.034 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.045 7.026 -5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.067 6.448 -7.242 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.372 5.398 -5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -5.932 5.491 -7.080 1.00 0.00 H new ATOM 1118 N ASP A 68 -6.089 8.601 -3.820 1.00 0.00 N ATOM 1119 CA ASP A 68 -6.333 9.272 -2.549 1.00 0.00 C ATOM 1120 C ASP A 68 -5.019 9.660 -1.878 1.00 0.00 C ATOM 1121 O ASP A 68 -4.922 10.707 -1.239 1.00 0.00 O ATOM 1122 CB ASP A 68 -7.147 8.370 -1.619 1.00 0.00 C ATOM 1123 CG ASP A 68 -7.534 9.066 -0.330 1.00 0.00 C ATOM 1124 OD1 ASP A 68 -6.664 9.198 0.557 1.00 0.00 O ATOM 1125 OD2 ASP A 68 -8.706 9.479 -0.206 1.00 0.00 O ATOM 0 H ASP A 68 -6.101 7.582 -3.768 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.900 10.181 -2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.049 8.040 -2.135 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -6.568 7.476 -1.386 1.00 0.00 H new