USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 34 THR OG1 : rot 180:sc= -1.55! USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0.0243 USER MOD Set 3.2: A 32 GLN : amide:sc= 0.0235 X(o=0.048,f=0.35) USER MOD Set 4.1: A 25 TYR OH : rot 180:sc= 0.00244 USER MOD Set 4.2: A 26 ASN : amide:sc= -6.83! C(o=-8.4!,f=-8.1!) USER MOD Set 4.3: A 28 GLN : amide:sc= -1.6 K(o=-8.4,f=-11) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.8 F(o=-4.8!,f=-1.8) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 167:sc= -9.27! (180deg=-9.79!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 21:sc= 0.26 USER MOD Single : A 40 LYS NZ :NH3+ -117:sc= -0.0227 (180deg=-0.657) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.616 -0.031 -1.828 1.00 1.00 N ATOM 14 CA ALA A 2 6.001 0.390 -1.651 1.00 1.00 C ATOM 15 C ALA A 2 6.484 1.131 -2.889 1.00 1.00 C ATOM 16 O ALA A 2 5.798 1.166 -3.910 1.00 1.00 O ATOM 17 CB ALA A 2 6.886 -0.825 -1.392 1.00 1.00 C ATOM 0 HA ALA A 2 6.059 1.060 -0.794 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.919 -0.502 -1.261 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.548 -1.335 -0.490 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.824 -1.507 -2.240 1.00 1.00 H new ATOM 23 N LYS A 3 7.669 1.721 -2.794 1.00 1.00 N ATOM 24 CA LYS A 3 8.245 2.460 -3.912 1.00 1.00 C ATOM 25 C LYS A 3 9.352 1.642 -4.561 1.00 1.00 C ATOM 26 O LYS A 3 9.649 0.528 -4.126 1.00 1.00 O ATOM 27 CB LYS A 3 8.800 3.795 -3.424 1.00 1.00 C ATOM 28 CG LYS A 3 7.689 4.828 -3.260 1.00 1.00 C ATOM 29 CD LYS A 3 7.098 4.783 -1.853 1.00 1.00 C ATOM 30 CE LYS A 3 7.562 5.974 -1.020 1.00 1.00 C ATOM 31 NZ LYS A 3 6.444 6.928 -0.771 1.00 1.00 N ATOM 0 H LYS A 3 8.250 1.703 -1.956 1.00 1.00 H new ATOM 0 HA LYS A 3 7.466 2.649 -4.650 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.311 3.653 -2.472 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.542 4.164 -4.132 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.083 5.824 -3.460 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.904 4.642 -3.993 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.010 4.780 -1.913 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.393 3.856 -1.362 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.961 5.622 -0.069 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.373 6.488 -1.536 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 6.790 7.727 -0.202 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.080 7.281 -1.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.681 6.442 -0.258 1.00 1.00 H new ATOM 45 N LYS A 4 9.959 2.194 -5.604 1.00 1.00 N ATOM 46 CA LYS A 4 11.032 1.508 -6.312 1.00 1.00 C ATOM 47 C LYS A 4 12.244 1.339 -5.404 1.00 1.00 C ATOM 48 O LYS A 4 12.556 2.217 -4.600 1.00 1.00 O ATOM 49 CB LYS A 4 11.422 2.296 -7.558 1.00 1.00 C ATOM 50 CG LYS A 4 10.208 2.576 -8.440 1.00 1.00 C ATOM 51 CD LYS A 4 10.298 1.816 -9.760 1.00 1.00 C ATOM 52 CE LYS A 4 11.306 2.466 -10.703 1.00 1.00 C ATOM 53 NZ LYS A 4 10.627 3.098 -11.869 1.00 1.00 N ATOM 0 H LYS A 4 9.727 3.114 -5.978 1.00 1.00 H new ATOM 0 HA LYS A 4 10.678 0.521 -6.610 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.886 3.238 -7.265 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.166 1.737 -8.126 1.00 1.00 H new ATOM 0 HG2 LYS A 4 9.298 2.288 -7.913 1.00 1.00 H new ATOM 0 HG3 LYS A 4 10.137 3.646 -8.637 1.00 1.00 H new ATOM 0 HD2 LYS A 4 10.589 0.783 -9.569 1.00 1.00 H new ATOM 0 HD3 LYS A 4 9.317 1.789 -10.235 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.880 3.218 -10.162 1.00 1.00 H new ATOM 0 HE3 LYS A 4 12.014 1.716 -11.055 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.338 3.531 -12.492 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 10.099 2.374 -12.397 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 9.969 3.830 -11.533 1.00 1.00 H new ATOM 67 N ARG A 5 12.928 0.207 -5.541 1.00 1.00 N ATOM 68 CA ARG A 5 14.112 -0.078 -4.737 1.00 1.00 C ATOM 69 C ARG A 5 13.716 -0.524 -3.334 1.00 1.00 C ATOM 70 O ARG A 5 14.554 -0.588 -2.435 1.00 1.00 O ATOM 71 CB ARG A 5 14.996 1.164 -4.656 1.00 1.00 C ATOM 72 CG ARG A 5 15.067 1.883 -6.000 1.00 1.00 C ATOM 73 CD ARG A 5 14.493 3.294 -5.903 1.00 1.00 C ATOM 74 NE ARG A 5 15.390 4.251 -6.544 1.00 1.00 N ATOM 75 CZ ARG A 5 15.527 4.304 -7.865 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.901 3.426 -8.635 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.292 5.237 -8.416 1.00 1.00 N ATOM 0 H ARG A 5 12.682 -0.529 -6.203 1.00 1.00 H new ATOM 0 HA ARG A 5 14.667 -0.886 -5.213 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.604 1.843 -3.898 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.000 0.879 -4.340 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.103 1.931 -6.335 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.516 1.314 -6.749 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.513 3.329 -6.379 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.349 3.564 -4.857 1.00 1.00 H new ATOM 0 HE ARG A 5 15.926 4.896 -5.963 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.312 2.707 -8.214 1.00 1.00 H new ATOM 0 HH12 ARG A 5 15.008 3.469 -9.648 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.775 5.914 -7.826 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.397 5.277 -9.430 1.00 1.00 H new ATOM 91 N ASN A 6 12.435 -0.832 -3.151 1.00 1.00 N ATOM 92 CA ASN A 6 11.931 -1.271 -1.857 1.00 1.00 C ATOM 93 C ASN A 6 11.885 -2.792 -1.793 1.00 1.00 C ATOM 94 O ASN A 6 11.169 -3.433 -2.559 1.00 1.00 O ATOM 95 CB ASN A 6 10.538 -0.701 -1.630 1.00 1.00 C ATOM 96 CG ASN A 6 10.616 0.793 -1.349 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.070 1.559 -2.335 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.272 1.249 -0.259 1.00 1.00 N flip ATOM 0 H ASN A 6 11.728 -0.785 -3.885 1.00 1.00 H new ATOM 0 HA ASN A 6 12.601 -0.910 -1.077 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.917 -0.881 -2.508 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.061 -1.211 -0.793 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.929 0.624 0.470 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.330 2.252 -0.085 1.00 1.00 H new ATOM 105 N TRP A 7 12.650 -3.367 -0.875 1.00 1.00 N ATOM 106 CA TRP A 7 12.696 -4.817 -0.717 1.00 1.00 C ATOM 107 C TRP A 7 11.292 -5.381 -0.531 1.00 1.00 C ATOM 108 O TRP A 7 10.414 -4.722 0.024 1.00 1.00 O ATOM 109 CB TRP A 7 13.563 -5.183 0.478 1.00 1.00 C ATOM 110 CG TRP A 7 15.011 -5.316 0.114 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.525 -5.776 -1.067 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.138 -4.980 0.944 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.890 -5.737 -0.996 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.298 -5.258 0.211 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.271 -4.471 2.232 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.564 -5.043 0.730 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.535 -4.252 2.761 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.673 -4.535 2.017 1.00 1.00 C ATOM 0 H TRP A 7 13.248 -2.853 -0.228 1.00 1.00 H new ATOM 0 HA TRP A 7 13.128 -5.249 -1.620 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.454 -4.421 1.250 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.211 -6.122 0.905 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.948 -6.114 -1.915 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.517 -6.027 -1.746 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.392 -4.247 2.819 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.446 -5.265 0.147 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.635 -3.857 3.761 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.650 -4.359 2.443 1.00 1.00 H new ATOM 129 N CYS A 8 11.090 -6.609 -1.000 1.00 1.00 N ATOM 130 CA CYS A 8 9.794 -7.273 -0.885 1.00 1.00 C ATOM 131 C CYS A 8 9.718 -8.052 0.422 1.00 1.00 C ATOM 132 O CYS A 8 10.652 -8.770 0.780 1.00 1.00 O ATOM 133 CB CYS A 8 9.594 -8.222 -2.064 1.00 1.00 C ATOM 134 SG CYS A 8 8.350 -7.631 -3.223 1.00 1.00 S ATOM 0 H CYS A 8 11.808 -7.166 -1.464 1.00 1.00 H new ATOM 0 HA CYS A 8 9.008 -6.518 -0.893 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.541 -8.350 -2.587 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.301 -9.203 -1.691 1.00 1.00 H new ATOM 209 N CYS A 14 3.203 -3.897 -5.031 1.00 1.00 N ATOM 210 CA CYS A 14 3.930 -2.643 -5.200 1.00 1.00 C ATOM 211 C CYS A 14 3.041 -1.615 -5.881 1.00 1.00 C ATOM 212 O CYS A 14 1.876 -1.880 -6.174 1.00 1.00 O ATOM 213 CB CYS A 14 5.190 -2.868 -6.032 1.00 1.00 C ATOM 214 SG CYS A 14 6.261 -4.135 -5.334 1.00 1.00 S ATOM 0 HA CYS A 14 4.219 -2.272 -4.216 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.906 -3.154 -7.045 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.743 -1.932 -6.109 1.00 1.00 H new ATOM 219 N CYS A 15 3.598 -0.436 -6.126 1.00 1.00 N ATOM 220 CA CYS A 15 2.857 0.641 -6.768 1.00 1.00 C ATOM 221 C CYS A 15 3.139 0.643 -8.266 1.00 1.00 C ATOM 222 O CYS A 15 4.170 1.147 -8.715 1.00 1.00 O ATOM 223 CB CYS A 15 3.246 1.976 -6.141 1.00 1.00 C ATOM 224 SG CYS A 15 2.499 2.214 -4.516 1.00 1.00 S ATOM 0 H CYS A 15 4.562 -0.201 -5.889 1.00 1.00 H new ATOM 0 HA CYS A 15 1.788 0.487 -6.621 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.331 2.030 -6.051 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.940 2.788 -6.801 1.00 1.00 H new ATOM 0 HG CYS A 15 2.868 3.363 -4.033 1.00 1.00 H new ATOM 229 N CYS A 16 2.223 0.059 -9.032 1.00 1.00 N ATOM 230 CA CYS A 16 2.373 -0.030 -10.480 1.00 1.00 C ATOM 231 C CYS A 16 3.047 1.217 -11.036 1.00 1.00 C ATOM 232 O CYS A 16 2.885 2.318 -10.511 1.00 1.00 O ATOM 233 CB CYS A 16 1.010 -0.242 -11.143 1.00 1.00 C ATOM 234 SG CYS A 16 -0.249 0.912 -10.561 1.00 1.00 S ATOM 0 H CYS A 16 1.366 -0.361 -8.672 1.00 1.00 H new ATOM 0 HA CYS A 16 3.009 -0.886 -10.705 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.118 -0.138 -12.223 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.675 -1.262 -10.953 1.00 1.00 H new ATOM 239 N PRO A 17 3.821 1.044 -12.118 1.00 1.00 N ATOM 240 CA PRO A 17 4.019 -0.268 -12.746 1.00 1.00 C ATOM 241 C PRO A 17 4.985 -1.138 -11.948 1.00 1.00 C ATOM 242 O PRO A 17 5.331 -2.244 -12.364 1.00 1.00 O ATOM 243 CB PRO A 17 4.593 0.062 -14.115 1.00 1.00 C ATOM 244 CG PRO A 17 5.244 1.400 -13.967 1.00 1.00 C ATOM 245 CD PRO A 17 4.564 2.106 -12.814 1.00 1.00 C ATOM 0 HA PRO A 17 3.092 -0.840 -12.800 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.314 -0.692 -14.430 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.809 0.089 -14.872 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.311 1.289 -13.774 1.00 1.00 H new ATOM 0 HG3 PRO A 17 5.145 1.979 -14.885 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.291 2.579 -12.154 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.896 2.891 -13.168 1.00 1.00 H new ATOM 253 N MET A 18 5.415 -0.627 -10.798 1.00 1.00 N ATOM 254 CA MET A 18 6.340 -1.344 -9.934 1.00 1.00 C ATOM 255 C MET A 18 5.737 -2.669 -9.487 1.00 1.00 C ATOM 256 O MET A 18 4.584 -2.726 -9.060 1.00 1.00 O ATOM 257 CB MET A 18 6.664 -0.486 -8.719 1.00 1.00 C ATOM 258 CG MET A 18 7.451 0.758 -9.115 1.00 1.00 C ATOM 259 SD MET A 18 6.832 2.245 -8.310 1.00 1.00 S ATOM 260 CE MET A 18 6.665 1.664 -6.615 1.00 1.00 C ATOM 0 H MET A 18 5.134 0.287 -10.444 1.00 1.00 H new ATOM 0 HA MET A 18 7.254 -1.552 -10.490 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.740 -0.192 -8.222 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.240 -1.070 -8.001 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.501 0.618 -8.857 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.403 0.886 -10.196 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.516 2.516 -5.951 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.809 0.993 -6.543 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.569 1.131 -6.322 1.00 1.00 H new ATOM 270 N LYS A 19 6.526 -3.732 -9.582 1.00 1.00 N ATOM 271 CA LYS A 19 6.075 -5.061 -9.184 1.00 1.00 C ATOM 272 C LYS A 19 7.206 -5.816 -8.504 1.00 1.00 C ATOM 273 O LYS A 19 8.377 -5.634 -8.839 1.00 1.00 O ATOM 274 CB LYS A 19 5.589 -5.836 -10.405 1.00 1.00 C ATOM 275 CG LYS A 19 4.856 -7.110 -9.994 1.00 1.00 C ATOM 276 CD LYS A 19 5.219 -8.276 -10.910 1.00 1.00 C ATOM 277 CE LYS A 19 4.016 -8.725 -11.734 1.00 1.00 C ATOM 278 NZ LYS A 19 3.261 -9.808 -11.041 1.00 1.00 N ATOM 0 H LYS A 19 7.484 -3.700 -9.932 1.00 1.00 H new ATOM 0 HA LYS A 19 5.249 -4.956 -8.480 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.925 -5.207 -10.998 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.438 -6.090 -11.039 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.108 -7.361 -8.964 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.780 -6.940 -10.026 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.029 -7.980 -11.576 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.586 -9.111 -10.313 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.357 -7.875 -11.912 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.351 -9.079 -12.709 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.449 -10.093 -11.625 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.885 -10.626 -10.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.922 -9.461 -10.121 1.00 1.00 H new ATOM 292 N CYS A 20 6.854 -6.664 -7.543 1.00 1.00 N ATOM 293 CA CYS A 20 7.846 -7.446 -6.816 1.00 1.00 C ATOM 294 C CYS A 20 8.739 -8.201 -7.795 1.00 1.00 C ATOM 295 O CYS A 20 8.333 -9.211 -8.369 1.00 1.00 O ATOM 296 CB CYS A 20 7.150 -8.427 -5.877 1.00 1.00 C ATOM 297 SG CYS A 20 8.264 -9.082 -4.626 1.00 1.00 S ATOM 0 H CYS A 20 5.891 -6.827 -7.250 1.00 1.00 H new ATOM 0 HA CYS A 20 8.465 -6.770 -6.226 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.313 -7.928 -5.389 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.735 -9.251 -6.458 1.00 1.00 H new ATOM 302 N VAL A 21 9.953 -7.696 -7.983 1.00 1.00 N ATOM 303 CA VAL A 21 10.910 -8.309 -8.899 1.00 1.00 C ATOM 304 C VAL A 21 12.043 -8.974 -8.122 1.00 1.00 C ATOM 305 O VAL A 21 12.200 -8.752 -6.921 1.00 1.00 O ATOM 306 CB VAL A 21 11.468 -7.246 -9.841 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.531 -7.835 -10.762 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.341 -6.623 -10.663 1.00 1.00 C ATOM 0 H VAL A 21 10.299 -6.860 -7.512 1.00 1.00 H new ATOM 0 HA VAL A 21 10.401 -9.075 -9.483 1.00 1.00 H new ATOM 0 HB VAL A 21 11.936 -6.469 -9.237 1.00 1.00 H new ATOM 0 HG11 VAL A 21 12.912 -7.056 -11.423 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.349 -8.236 -10.164 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.093 -8.635 -11.359 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.753 -5.866 -11.331 1.00 1.00 H new ATOM 0 HG22 VAL A 21 9.849 -7.397 -11.252 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.616 -6.160 -9.994 1.00 1.00 H new ATOM 318 N TYR A 22 12.831 -9.791 -8.817 1.00 1.00 N ATOM 319 CA TYR A 22 13.951 -10.495 -8.204 1.00 1.00 C ATOM 320 C TYR A 22 15.264 -9.857 -8.633 1.00 1.00 C ATOM 321 O TYR A 22 15.331 -9.187 -9.663 1.00 1.00 O ATOM 322 CB TYR A 22 13.924 -11.961 -8.623 1.00 1.00 C ATOM 323 CG TYR A 22 14.893 -12.818 -7.845 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.253 -12.722 -8.085 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.422 -13.706 -6.893 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.140 -13.512 -7.373 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.310 -14.495 -6.182 1.00 1.00 C ATOM 328 CZ TYR A 22 16.665 -14.394 -6.425 1.00 1.00 C ATOM 329 OH TYR A 22 17.547 -15.179 -5.718 1.00 1.00 O ATOM 0 H TYR A 22 12.712 -9.982 -9.812 1.00 1.00 H new ATOM 0 HA TYR A 22 13.865 -10.429 -7.119 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.915 -12.352 -8.490 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.157 -12.033 -9.685 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.622 -12.031 -8.828 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.361 -13.783 -6.705 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.201 -13.438 -7.560 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.943 -15.188 -5.439 1.00 1.00 H new ATOM 0 HH TYR A 22 18.439 -14.773 -5.743 1.00 1.00 H new ATOM 339 N ALA A 23 16.309 -10.069 -7.841 1.00 1.00 N ATOM 340 CA ALA A 23 17.621 -9.514 -8.149 1.00 1.00 C ATOM 341 C ALA A 23 18.609 -10.638 -8.454 1.00 1.00 C ATOM 342 O ALA A 23 18.613 -11.184 -9.557 1.00 1.00 O ATOM 343 CB ALA A 23 18.115 -8.667 -6.978 1.00 1.00 C ATOM 0 H ALA A 23 16.273 -10.620 -6.983 1.00 1.00 H new ATOM 0 HA ALA A 23 17.542 -8.877 -9.030 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.096 -8.255 -7.215 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.414 -7.852 -6.797 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.188 -9.288 -6.085 1.00 1.00 H new ATOM 349 N TRP A 24 19.440 -10.989 -7.474 1.00 1.00 N ATOM 350 CA TRP A 24 20.418 -12.056 -7.646 1.00 1.00 C ATOM 351 C TRP A 24 20.775 -12.657 -6.294 1.00 1.00 C ATOM 352 O TRP A 24 20.275 -13.719 -5.925 1.00 1.00 O ATOM 353 CB TRP A 24 21.676 -11.526 -8.335 1.00 1.00 C ATOM 354 CG TRP A 24 21.892 -10.056 -8.126 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.119 -9.033 -8.606 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.968 -9.439 -7.388 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.660 -7.845 -8.198 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.781 -8.052 -7.458 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.065 -9.925 -6.677 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.649 -7.162 -6.846 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.939 -9.039 -6.062 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.732 -7.669 -6.146 1.00 1.00 C ATOM 0 H TRP A 24 19.454 -10.549 -6.554 1.00 1.00 H new ATOM 0 HA TRP A 24 19.980 -12.831 -8.276 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.543 -12.070 -7.961 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.609 -11.728 -9.404 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.229 -9.146 -9.207 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.274 -6.927 -8.419 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.234 -10.989 -6.605 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.485 -6.097 -6.913 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.788 -9.419 -5.513 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.421 -6.993 -5.662 1.00 1.00 H new ATOM 373 N TYR A 25 21.638 -11.969 -5.556 1.00 1.00 N ATOM 374 CA TYR A 25 22.059 -12.426 -4.244 1.00 1.00 C ATOM 375 C TYR A 25 21.075 -11.955 -3.175 1.00 1.00 C ATOM 376 O TYR A 25 21.367 -12.014 -1.981 1.00 1.00 O ATOM 377 CB TYR A 25 23.462 -11.901 -3.947 1.00 1.00 C ATOM 378 CG TYR A 25 23.464 -10.547 -3.277 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.868 -9.464 -3.899 1.00 1.00 C ATOM 380 CD2 TYR A 25 24.063 -10.388 -2.039 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.870 -8.223 -3.283 1.00 1.00 C ATOM 382 CE2 TYR A 25 24.065 -9.146 -1.424 1.00 1.00 C ATOM 383 CZ TYR A 25 23.468 -8.071 -2.050 1.00 1.00 C ATOM 384 OH TYR A 25 23.471 -6.838 -1.439 1.00 1.00 O ATOM 0 H TYR A 25 22.060 -11.088 -5.849 1.00 1.00 H new ATOM 0 HA TYR A 25 22.077 -13.516 -4.233 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.982 -12.615 -3.309 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.024 -11.838 -4.879 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.401 -9.586 -4.865 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.529 -11.232 -1.552 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.405 -7.377 -3.767 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.532 -9.020 -0.458 1.00 1.00 H new ATOM 0 HH TYR A 25 23.931 -6.902 -0.576 1.00 1.00 H new ATOM 394 N ASN A 26 19.911 -11.484 -3.613 1.00 1.00 N ATOM 395 CA ASN A 26 18.885 -10.999 -2.697 1.00 1.00 C ATOM 396 C ASN A 26 17.506 -11.451 -3.159 1.00 1.00 C ATOM 397 O ASN A 26 16.791 -10.707 -3.829 1.00 1.00 O ATOM 398 CB ASN A 26 18.929 -9.475 -2.624 1.00 1.00 C ATOM 399 CG ASN A 26 19.837 -9.026 -1.488 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.777 -9.564 -0.382 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.681 -8.038 -1.760 1.00 1.00 N ATOM 0 H ASN A 26 19.655 -11.428 -4.599 1.00 1.00 H new ATOM 0 HA ASN A 26 19.079 -11.412 -1.707 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.290 -9.069 -3.569 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.924 -9.082 -2.472 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.315 -7.695 -1.038 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.696 -7.622 -2.691 1.00 1.00 H new ATOM 408 N GLU A 27 17.139 -12.676 -2.800 1.00 1.00 N ATOM 409 CA GLU A 27 15.843 -13.229 -3.179 1.00 1.00 C ATOM 410 C GLU A 27 14.716 -12.352 -2.650 1.00 1.00 C ATOM 411 O GLU A 27 13.576 -12.451 -3.105 1.00 1.00 O ATOM 412 CB GLU A 27 15.696 -14.646 -2.636 1.00 1.00 C ATOM 413 CG GLU A 27 14.254 -15.132 -2.755 1.00 1.00 C ATOM 414 CD GLU A 27 14.121 -16.540 -2.189 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.738 -16.821 -1.140 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.399 -17.360 -2.795 1.00 1.00 O ATOM 0 H GLU A 27 17.720 -13.306 -2.247 1.00 1.00 H new ATOM 0 HA GLU A 27 15.785 -13.258 -4.267 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.356 -15.319 -3.183 1.00 1.00 H new ATOM 0 HB3 GLU A 27 16.007 -14.673 -1.592 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.589 -14.454 -2.220 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.945 -15.122 -3.800 1.00 1.00 H new ATOM 423 N GLN A 28 15.038 -11.492 -1.687 1.00 1.00 N ATOM 424 CA GLN A 28 14.050 -10.598 -1.101 1.00 1.00 C ATOM 425 C GLN A 28 13.427 -9.722 -2.180 1.00 1.00 C ATOM 426 O GLN A 28 12.372 -9.123 -1.974 1.00 1.00 O ATOM 427 CB GLN A 28 14.706 -9.729 -0.033 1.00 1.00 C ATOM 428 CG GLN A 28 16.053 -9.189 -0.506 1.00 1.00 C ATOM 429 CD GLN A 28 17.164 -9.655 0.425 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.627 -10.794 0.336 1.00 1.00 O ATOM 431 NE2 GLN A 28 17.595 -8.775 1.321 1.00 1.00 N ATOM 0 H GLN A 28 15.976 -11.397 -1.298 1.00 1.00 H new ATOM 0 HA GLN A 28 13.263 -11.195 -0.639 1.00 1.00 H new ATOM 0 HB2 GLN A 28 14.047 -8.898 0.218 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.845 -10.312 0.878 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.253 -9.530 -1.522 1.00 1.00 H new ATOM 0 HG3 GLN A 28 16.026 -8.100 -0.535 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.183 -7.843 1.359 1.00 1.00 H new ATOM 0 HE22 GLN A 28 18.338 -9.031 1.971 1.00 1.00 H new ATOM 440 N GLY A 29 14.085 -9.657 -3.333 1.00 1.00 N ATOM 441 CA GLY A 29 13.599 -8.859 -4.454 1.00 1.00 C ATOM 442 C GLY A 29 13.177 -7.472 -3.993 1.00 1.00 C ATOM 443 O GLY A 29 13.284 -7.140 -2.812 1.00 1.00 O ATOM 0 H GLY A 29 14.959 -10.149 -3.516 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.380 -8.773 -5.210 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.754 -9.362 -4.924 1.00 1.00 H new ATOM 447 N SER A 30 12.695 -6.665 -4.932 1.00 1.00 N ATOM 448 CA SER A 30 12.252 -5.309 -4.627 1.00 1.00 C ATOM 449 C SER A 30 11.272 -4.817 -5.679 1.00 1.00 C ATOM 450 O SER A 30 11.209 -5.353 -6.785 1.00 1.00 O ATOM 451 CB SER A 30 13.447 -4.368 -4.554 1.00 1.00 C ATOM 452 OG SER A 30 14.390 -4.687 -5.568 1.00 1.00 O ATOM 0 H SER A 30 12.601 -6.927 -5.913 1.00 1.00 H new ATOM 0 HA SER A 30 11.749 -5.323 -3.660 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.114 -3.337 -4.670 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.918 -4.443 -3.574 1.00 1.00 H new ATOM 0 HG SER A 30 15.152 -4.074 -5.511 1.00 1.00 H new ATOM 458 N CYS A 31 10.513 -3.790 -5.327 1.00 1.00 N ATOM 459 CA CYS A 31 9.529 -3.210 -6.228 1.00 1.00 C ATOM 460 C CYS A 31 10.225 -2.462 -7.356 1.00 1.00 C ATOM 461 O CYS A 31 10.934 -1.483 -7.119 1.00 1.00 O ATOM 462 CB CYS A 31 8.629 -2.254 -5.455 1.00 1.00 C ATOM 463 SG CYS A 31 7.606 -3.102 -4.237 1.00 1.00 S ATOM 0 H CYS A 31 10.561 -3.338 -4.414 1.00 1.00 H new ATOM 0 HA CYS A 31 8.926 -4.010 -6.656 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.244 -1.508 -4.952 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.987 -1.719 -6.155 1.00 1.00 H new ATOM 468 N GLN A 32 10.021 -2.923 -8.584 1.00 1.00 N ATOM 469 CA GLN A 32 10.629 -2.289 -9.748 1.00 1.00 C ATOM 470 C GLN A 32 9.746 -2.474 -10.972 1.00 1.00 C ATOM 471 O GLN A 32 9.229 -3.563 -11.217 1.00 1.00 O ATOM 472 CB GLN A 32 12.010 -2.882 -10.008 1.00 1.00 C ATOM 473 CG GLN A 32 13.054 -2.269 -9.078 1.00 1.00 C ATOM 474 CD GLN A 32 14.402 -2.949 -9.274 1.00 1.00 C ATOM 475 OE1 GLN A 32 15.201 -2.537 -10.114 1.00 1.00 O ATOM 476 NE2 GLN A 32 14.656 -3.994 -8.494 1.00 1.00 N ATOM 0 H GLN A 32 9.440 -3.733 -8.800 1.00 1.00 H new ATOM 0 HA GLN A 32 10.733 -1.223 -9.548 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.979 -3.962 -9.863 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.295 -2.707 -11.045 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.146 -1.201 -9.277 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.734 -2.374 -8.041 1.00 1.00 H new ATOM 0 HE21 GLN A 32 13.964 -4.301 -7.811 1.00 1.00 H new ATOM 0 HE22 GLN A 32 15.544 -4.490 -8.578 1.00 1.00 H new ATOM 485 N SER A 33 9.578 -1.404 -11.743 1.00 1.00 N ATOM 486 CA SER A 33 8.759 -1.454 -12.944 1.00 1.00 C ATOM 487 C SER A 33 9.138 -2.667 -13.781 1.00 1.00 C ATOM 488 O SER A 33 10.240 -3.202 -13.649 1.00 1.00 O ATOM 489 CB SER A 33 8.951 -0.178 -13.753 1.00 1.00 C ATOM 490 OG SER A 33 10.333 0.062 -13.976 1.00 1.00 O ATOM 0 H SER A 33 9.999 -0.494 -11.556 1.00 1.00 H new ATOM 0 HA SER A 33 7.710 -1.538 -12.658 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.431 -0.263 -14.707 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.509 0.666 -13.223 1.00 1.00 H new ATOM 0 HG SER A 33 10.442 0.884 -14.498 1.00 1.00 H new ATOM 496 N THR A 34 8.224 -3.099 -14.641 1.00 1.00 N ATOM 497 CA THR A 34 8.467 -4.250 -15.496 1.00 1.00 C ATOM 498 C THR A 34 7.825 -4.050 -16.861 1.00 1.00 C ATOM 499 O THR A 34 6.824 -3.348 -16.990 1.00 1.00 O ATOM 500 CB THR A 34 7.915 -5.512 -14.841 1.00 1.00 C ATOM 501 OG1 THR A 34 6.568 -5.302 -14.443 1.00 1.00 O ATOM 502 CG2 THR A 34 8.757 -5.910 -13.634 1.00 1.00 C ATOM 0 H THR A 34 7.308 -2.668 -14.764 1.00 1.00 H new ATOM 0 HA THR A 34 9.543 -4.358 -15.632 1.00 1.00 H new ATOM 0 HB THR A 34 7.954 -6.322 -15.570 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.220 -6.117 -14.025 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.344 -6.813 -13.184 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.782 -6.100 -13.952 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.748 -5.103 -12.902 1.00 1.00 H new ATOM 510 N ILE A 35 8.410 -4.674 -17.878 1.00 1.00 N ATOM 511 CA ILE A 35 7.897 -4.572 -19.237 1.00 1.00 C ATOM 512 C ILE A 35 6.476 -5.107 -19.304 1.00 1.00 C ATOM 513 O ILE A 35 5.619 -4.535 -19.978 1.00 1.00 O ATOM 514 CB ILE A 35 8.799 -5.351 -20.181 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.157 -4.670 -20.278 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.161 -5.469 -21.560 1.00 1.00 C ATOM 517 CD1 ILE A 35 10.026 -3.280 -20.892 1.00 1.00 C ATOM 0 H ILE A 35 9.242 -5.257 -17.785 1.00 1.00 H new ATOM 0 HA ILE A 35 7.885 -3.524 -19.538 1.00 1.00 H new ATOM 0 HB ILE A 35 8.936 -6.357 -19.785 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.602 -4.593 -19.286 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.830 -5.277 -20.883 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.823 -6.030 -22.220 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.206 -5.989 -21.476 1.00 1.00 H new ATOM 0 HG23 ILE A 35 7.997 -4.473 -21.971 1.00 1.00 H new ATOM 0 HD11 ILE A 35 11.010 -2.814 -20.951 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.604 -3.363 -21.893 1.00 1.00 H new ATOM 0 HD13 ILE A 35 9.371 -2.668 -20.271 1.00 1.00 H new ATOM 529 N SER A 36 6.226 -6.199 -18.591 1.00 1.00 N ATOM 530 CA SER A 36 4.900 -6.797 -18.560 1.00 1.00 C ATOM 531 C SER A 36 3.927 -5.828 -17.909 1.00 1.00 C ATOM 532 O SER A 36 2.732 -5.831 -18.209 1.00 1.00 O ATOM 533 CB SER A 36 4.940 -8.105 -17.778 1.00 1.00 C ATOM 534 OG SER A 36 4.907 -7.847 -16.381 1.00 1.00 O ATOM 0 H SER A 36 6.923 -6.686 -18.028 1.00 1.00 H new ATOM 0 HA SER A 36 4.571 -7.008 -19.578 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.093 -8.730 -18.059 1.00 1.00 H new ATOM 0 HB3 SER A 36 5.843 -8.660 -18.031 1.00 1.00 H new ATOM 0 HG SER A 36 4.931 -8.695 -15.891 1.00 1.00 H new ATOM 540 N ALA A 37 4.455 -4.987 -17.024 1.00 1.00 N ATOM 541 CA ALA A 37 3.647 -3.996 -16.329 1.00 1.00 C ATOM 542 C ALA A 37 3.120 -2.968 -17.318 1.00 1.00 C ATOM 543 O ALA A 37 2.195 -2.214 -17.015 1.00 1.00 O ATOM 544 CB ALA A 37 4.479 -3.304 -15.253 1.00 1.00 C ATOM 0 H ALA A 37 5.443 -4.974 -16.772 1.00 1.00 H new ATOM 0 HA ALA A 37 2.803 -4.498 -15.856 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.866 -2.564 -14.739 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.834 -4.044 -14.535 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.333 -2.809 -15.716 1.00 1.00 H new ATOM 550 N LEU A 38 3.711 -2.946 -18.509 1.00 1.00 N ATOM 551 CA LEU A 38 3.303 -2.020 -19.552 1.00 1.00 C ATOM 552 C LEU A 38 1.863 -2.299 -19.954 1.00 1.00 C ATOM 553 O LEU A 38 1.102 -1.382 -20.261 1.00 1.00 O ATOM 554 CB LEU A 38 4.223 -2.166 -20.758 1.00 1.00 C ATOM 555 CG LEU A 38 5.648 -1.739 -20.420 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.567 -1.928 -21.623 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.674 -0.285 -19.954 1.00 1.00 C ATOM 0 H LEU A 38 4.478 -3.564 -18.773 1.00 1.00 H new ATOM 0 HA LEU A 38 3.372 -0.999 -19.176 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.222 -3.202 -21.096 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.845 -1.561 -21.582 1.00 1.00 H new ATOM 0 HG LEU A 38 6.010 -2.370 -19.609 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.578 -1.618 -21.361 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.574 -2.978 -21.914 1.00 1.00 H new ATOM 0 HD13 LEU A 38 6.206 -1.323 -22.455 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.698 0.003 -19.717 1.00 1.00 H new ATOM 0 HD22 LEU A 38 5.290 0.358 -20.746 1.00 1.00 H new ATOM 0 HD23 LEU A 38 5.052 -0.176 -19.066 1.00 1.00 H new ATOM 569 N TRP A 39 1.491 -3.577 -19.938 1.00 1.00 N ATOM 570 CA TRP A 39 0.137 -3.984 -20.288 1.00 1.00 C ATOM 571 C TRP A 39 -0.847 -3.392 -19.289 1.00 1.00 C ATOM 572 O TRP A 39 -2.035 -3.246 -19.578 1.00 1.00 O ATOM 573 CB TRP A 39 0.035 -5.506 -20.290 1.00 1.00 C ATOM 574 CG TRP A 39 1.310 -6.167 -20.722 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.756 -7.408 -20.359 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.311 -5.618 -21.604 1.00 1.00 C ATOM 577 NE1 TRP A 39 2.960 -7.639 -20.966 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.328 -6.573 -21.730 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.444 -4.414 -22.299 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.449 -6.357 -22.514 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.565 -4.190 -23.086 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.558 -5.153 -23.193 1.00 1.00 C ATOM 0 H TRP A 39 2.110 -4.347 -19.686 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.104 -3.617 -21.286 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.228 -5.850 -19.290 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.772 -5.812 -20.955 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.242 -8.093 -19.701 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.508 -8.493 -20.861 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.676 -3.659 -22.224 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.220 -7.109 -22.595 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.665 -3.257 -23.620 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.423 -4.963 -23.811 1.00 1.00 H new ATOM 593 N LYS A 40 -0.333 -3.045 -18.114 1.00 1.00 N ATOM 594 CA LYS A 40 -1.144 -2.456 -17.057 1.00 1.00 C ATOM 595 C LYS A 40 -0.573 -1.099 -16.666 1.00 1.00 C ATOM 596 O LYS A 40 -0.549 -0.739 -15.490 1.00 1.00 O ATOM 597 CB LYS A 40 -1.166 -3.380 -15.842 1.00 1.00 C ATOM 598 CG LYS A 40 0.240 -3.861 -15.492 1.00 1.00 C ATOM 599 CD LYS A 40 0.202 -4.967 -14.441 1.00 1.00 C ATOM 600 CE LYS A 40 0.890 -4.526 -13.151 1.00 1.00 C ATOM 601 NZ LYS A 40 2.297 -5.015 -13.094 1.00 1.00 N ATOM 0 H LYS A 40 0.650 -3.163 -17.869 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.163 -2.324 -17.420 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.597 -2.855 -14.990 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.807 -4.238 -16.045 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.736 -4.228 -16.391 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.831 -3.024 -15.121 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.833 -5.237 -14.230 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.691 -5.860 -14.831 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.878 -3.438 -13.083 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.336 -4.905 -12.293 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.406 -5.665 -12.290 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.527 -5.514 -13.977 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 2.941 -4.207 -12.975 1.00 1.00 H new ATOM 615 N LYS A 41 -0.108 -0.356 -17.667 1.00 1.00 N ATOM 616 CA LYS A 41 0.477 0.964 -17.448 1.00 1.00 C ATOM 617 C LYS A 41 -0.210 1.668 -16.284 1.00 1.00 C ATOM 618 O LYS A 41 -1.368 2.072 -16.385 1.00 1.00 O ATOM 619 CB LYS A 41 0.347 1.806 -18.715 1.00 1.00 C ATOM 620 CG LYS A 41 1.529 2.758 -18.868 1.00 1.00 C ATOM 621 CD LYS A 41 2.824 1.994 -19.137 1.00 1.00 C ATOM 622 CE LYS A 41 3.928 2.422 -18.175 1.00 1.00 C ATOM 623 NZ LYS A 41 4.601 3.666 -18.643 1.00 1.00 N ATOM 0 H LYS A 41 -0.125 -0.648 -18.644 1.00 1.00 H new ATOM 0 HA LYS A 41 1.532 0.841 -17.205 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.288 1.152 -19.585 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.581 2.377 -18.682 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.337 3.452 -19.686 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.638 3.355 -17.963 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.645 0.923 -19.036 1.00 1.00 H new ATOM 0 HD3 LYS A 41 3.145 2.168 -20.164 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.506 2.585 -17.183 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.662 1.622 -18.081 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.347 3.932 -17.969 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 5.023 3.501 -19.579 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.903 4.434 -18.709 1.00 1.00 H new ATOM 637 N CYS A 42 0.514 1.809 -15.177 1.00 1.00 N ATOM 638 CA CYS A 42 -0.017 2.463 -13.986 1.00 1.00 C ATOM 639 C CYS A 42 -0.410 3.902 -14.300 1.00 1.00 C ATOM 640 O CYS A 42 -1.098 4.124 -15.318 1.00 0.00 O ATOM 641 CB CYS A 42 1.026 2.443 -12.874 1.00 1.00 C ATOM 642 SG CYS A 42 0.307 2.735 -11.246 1.00 1.00 S ATOM 643 OXT CYS A 42 -0.026 4.806 -13.527 1.00 0.00 O ATOM 0 H CYS A 42 1.474 1.477 -15.081 1.00 1.00 H new ATOM 0 HA CYS A 42 -0.904 1.921 -13.657 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.535 1.479 -12.875 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.781 3.203 -13.075 1.00 1.00 H new