USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 THR OG1 : rot -70:sc= 0.93 USER MOD Set 1.3: A 36 SER OG : rot -54:sc= 1.09 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0.263 USER MOD Set 2.2: A 32 GLN : amide:sc= 0.273 X(o=0.54,f=0.76) USER MOD Set 3.1: A 25 TYR OH : rot 180:sc= 0.00858 USER MOD Set 3.2: A 26 ASN : amide:sc= -5.25! C(o=-12!,f=-16!) USER MOD Set 3.3: A 28 GLN : amide:sc= -6.27! C(o=-12!,f=-16!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.34 F(o=-4.6!,f=-1.3) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 169:sc= -10.1! (180deg=-10.5!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -2:sc= 0.914 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.440 0.138 -1.914 1.00 1.00 N ATOM 14 CA ALA A 2 5.885 0.224 -1.748 1.00 1.00 C ATOM 15 C ALA A 2 6.492 1.025 -2.891 1.00 1.00 C ATOM 16 O ALA A 2 5.860 1.218 -3.929 1.00 1.00 O ATOM 17 CB ALA A 2 6.493 -1.175 -1.710 1.00 1.00 C ATOM 0 HA ALA A 2 6.103 0.728 -0.806 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.573 -1.099 -1.586 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.070 -1.733 -0.875 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.271 -1.694 -2.643 1.00 1.00 H new ATOM 23 N LYS A 3 7.721 1.488 -2.698 1.00 1.00 N ATOM 24 CA LYS A 3 8.411 2.268 -3.719 1.00 1.00 C ATOM 25 C LYS A 3 9.466 1.410 -4.404 1.00 1.00 C ATOM 26 O LYS A 3 9.686 0.260 -4.023 1.00 1.00 O ATOM 27 CB LYS A 3 9.066 3.492 -3.088 1.00 1.00 C ATOM 28 CG LYS A 3 8.046 4.601 -2.839 1.00 1.00 C ATOM 29 CD LYS A 3 7.174 4.287 -1.627 1.00 1.00 C ATOM 30 CE LYS A 3 7.592 5.115 -0.416 1.00 1.00 C ATOM 31 NZ LYS A 3 8.719 4.471 0.318 1.00 1.00 N ATOM 0 H LYS A 3 8.260 1.337 -1.845 1.00 1.00 H new ATOM 0 HA LYS A 3 7.685 2.599 -4.462 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.537 3.210 -2.146 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.856 3.862 -3.742 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.564 5.547 -2.682 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.417 4.725 -3.721 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.130 4.488 -1.865 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.248 3.226 -1.388 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.889 6.113 -0.740 1.00 1.00 H new ATOM 0 HE3 LYS A 3 6.741 5.238 0.254 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 8.981 5.057 1.136 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 8.426 3.529 0.647 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 9.538 4.377 -0.316 1.00 1.00 H new ATOM 45 N LYS A 4 10.114 1.971 -5.417 1.00 1.00 N ATOM 46 CA LYS A 4 11.145 1.250 -6.156 1.00 1.00 C ATOM 47 C LYS A 4 12.373 1.032 -5.281 1.00 1.00 C ATOM 48 O LYS A 4 12.704 1.868 -4.439 1.00 1.00 O ATOM 49 CB LYS A 4 11.528 2.028 -7.411 1.00 1.00 C ATOM 50 CG LYS A 4 10.503 1.816 -8.523 1.00 1.00 C ATOM 51 CD LYS A 4 10.799 2.705 -9.726 1.00 1.00 C ATOM 52 CE LYS A 4 9.599 3.581 -10.074 1.00 1.00 C ATOM 53 NZ LYS A 4 9.542 4.791 -9.204 1.00 1.00 N ATOM 0 H LYS A 4 9.945 2.922 -5.746 1.00 1.00 H new ATOM 0 HA LYS A 4 10.749 0.277 -6.448 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.600 3.090 -7.176 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.512 1.710 -7.754 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.508 0.770 -8.831 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.504 2.032 -8.145 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.662 3.335 -9.512 1.00 1.00 H new ATOM 0 HD3 LYS A 4 11.061 2.085 -10.584 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.658 3.884 -11.119 1.00 1.00 H new ATOM 0 HE3 LYS A 4 8.680 3.005 -9.961 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 8.716 5.367 -9.464 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.461 4.500 -8.209 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.409 5.351 -9.332 1.00 1.00 H new ATOM 67 N ARG A 5 13.045 -0.097 -5.483 1.00 1.00 N ATOM 68 CA ARG A 5 14.238 -0.430 -4.712 1.00 1.00 C ATOM 69 C ARG A 5 13.854 -0.899 -3.314 1.00 1.00 C ATOM 70 O ARG A 5 14.706 -1.020 -2.434 1.00 1.00 O ATOM 71 CB ARG A 5 15.155 0.785 -4.617 1.00 1.00 C ATOM 72 CG ARG A 5 15.242 1.520 -5.952 1.00 1.00 C ATOM 73 CD ARG A 5 14.714 2.946 -5.833 1.00 1.00 C ATOM 74 NE ARG A 5 15.492 3.845 -6.682 1.00 1.00 N ATOM 75 CZ ARG A 5 15.304 5.160 -6.662 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.399 5.691 -5.851 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.022 5.946 -7.453 1.00 1.00 N ATOM 0 H ARG A 5 12.783 -0.798 -6.176 1.00 1.00 H new ATOM 0 HA ARG A 5 14.765 -1.237 -5.220 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.784 1.464 -3.849 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.151 0.468 -4.308 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.277 1.540 -6.292 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.669 0.979 -6.706 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.664 2.978 -6.123 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.768 3.276 -4.796 1.00 1.00 H new ATOM 0 HE ARG A 5 16.197 3.453 -7.306 1.00 1.00 H new ATOM 0 HH11 ARG A 5 13.846 5.090 -5.241 1.00 1.00 H new ATOM 0 HH12 ARG A 5 14.256 6.701 -5.837 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.719 5.541 -8.078 1.00 1.00 H new ATOM 0 HH22 ARG A 5 15.877 6.955 -7.437 1.00 1.00 H new ATOM 91 N ASN A 6 12.566 -1.159 -3.113 1.00 1.00 N ATOM 92 CA ASN A 6 12.065 -1.611 -1.823 1.00 1.00 C ATOM 93 C ASN A 6 12.015 -3.132 -1.774 1.00 1.00 C ATOM 94 O ASN A 6 11.352 -3.766 -2.594 1.00 1.00 O ATOM 95 CB ASN A 6 10.672 -1.040 -1.588 1.00 1.00 C ATOM 96 CG ASN A 6 10.758 0.440 -1.240 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.202 1.249 -2.195 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.429 0.845 -0.125 1.00 1.00 N flip ATOM 0 H ASN A 6 11.849 -1.063 -3.832 1.00 1.00 H new ATOM 0 HA ASN A 6 12.739 -1.260 -1.041 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.061 -1.176 -2.480 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.181 -1.582 -0.780 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.093 0.187 0.578 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.492 1.839 0.096 1.00 1.00 H new ATOM 105 N TRP A 7 12.716 -3.715 -0.807 1.00 1.00 N ATOM 106 CA TRP A 7 12.747 -5.164 -0.655 1.00 1.00 C ATOM 107 C TRP A 7 11.329 -5.717 -0.601 1.00 1.00 C ATOM 108 O TRP A 7 10.501 -5.253 0.184 1.00 1.00 O ATOM 109 CB TRP A 7 13.498 -5.538 0.615 1.00 1.00 C ATOM 110 CG TRP A 7 14.975 -5.655 0.399 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.618 -6.036 -0.748 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.002 -5.386 1.368 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.967 -6.011 -0.523 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.236 -5.620 0.753 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.988 -4.971 2.695 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.436 -5.450 1.426 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.183 -4.796 3.378 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.398 -5.035 2.749 1.00 1.00 C ATOM 0 H TRP A 7 13.270 -3.206 -0.118 1.00 1.00 H new ATOM 0 HA TRP A 7 13.262 -5.596 -1.513 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.305 -4.787 1.381 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.114 -6.485 0.994 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.140 -6.311 -1.676 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.675 -6.252 -1.217 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.048 -4.785 3.193 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.378 -5.636 0.932 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.168 -4.471 4.408 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.320 -4.897 3.294 1.00 1.00 H new ATOM 129 N CYS A 8 11.055 -6.712 -1.437 1.00 1.00 N ATOM 130 CA CYS A 8 9.734 -7.329 -1.485 1.00 1.00 C ATOM 131 C CYS A 8 9.444 -8.065 -0.183 1.00 1.00 C ATOM 132 O CYS A 8 10.214 -7.981 0.775 1.00 1.00 O ATOM 133 CB CYS A 8 9.650 -8.298 -2.660 1.00 1.00 C ATOM 134 SG CYS A 8 8.024 -8.292 -3.434 1.00 1.00 S ATOM 0 H CYS A 8 11.730 -7.109 -2.091 1.00 1.00 H new ATOM 0 HA CYS A 8 8.989 -6.544 -1.617 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.404 -8.033 -3.401 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.882 -9.305 -2.315 1.00 1.00 H new ATOM 209 N CYS A 14 3.283 -3.344 -4.667 1.00 1.00 N ATOM 210 CA CYS A 14 4.057 -2.140 -4.952 1.00 1.00 C ATOM 211 C CYS A 14 3.182 -1.115 -5.660 1.00 1.00 C ATOM 212 O CYS A 14 1.980 -1.321 -5.830 1.00 1.00 O ATOM 213 CB CYS A 14 5.270 -2.474 -5.820 1.00 1.00 C ATOM 214 SG CYS A 14 6.137 -3.952 -5.265 1.00 1.00 S ATOM 0 HA CYS A 14 4.408 -1.723 -4.008 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.946 -2.614 -6.851 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.959 -1.630 -5.814 1.00 1.00 H new ATOM 219 N CYS A 15 3.790 -0.008 -6.065 1.00 1.00 N ATOM 220 CA CYS A 15 3.072 1.061 -6.748 1.00 1.00 C ATOM 221 C CYS A 15 3.264 0.954 -8.257 1.00 1.00 C ATOM 222 O CYS A 15 4.301 1.348 -8.791 1.00 1.00 O ATOM 223 CB CYS A 15 3.568 2.409 -6.235 1.00 1.00 C ATOM 224 SG CYS A 15 2.842 2.832 -4.640 1.00 1.00 S ATOM 0 H CYS A 15 4.785 0.174 -5.931 1.00 1.00 H new ATOM 0 HA CYS A 15 2.006 0.970 -6.539 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.654 2.385 -6.144 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.326 3.185 -6.961 1.00 1.00 H new ATOM 0 HG CYS A 15 3.298 3.985 -4.248 1.00 1.00 H new ATOM 229 N CYS A 16 2.259 0.406 -8.939 1.00 1.00 N ATOM 230 CA CYS A 16 2.315 0.231 -10.388 1.00 1.00 C ATOM 231 C CYS A 16 2.992 1.424 -11.047 1.00 1.00 C ATOM 232 O CYS A 16 2.886 2.555 -10.574 1.00 1.00 O ATOM 233 CB CYS A 16 0.909 0.042 -10.957 1.00 1.00 C ATOM 234 SG CYS A 16 -0.297 1.167 -10.231 1.00 1.00 S ATOM 0 H CYS A 16 1.395 0.075 -8.509 1.00 1.00 H new ATOM 0 HA CYS A 16 2.903 -0.662 -10.602 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.936 0.193 -12.036 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.588 -0.986 -10.787 1.00 1.00 H new ATOM 239 N PRO A 17 3.704 1.174 -12.156 1.00 1.00 N ATOM 240 CA PRO A 17 3.837 -0.173 -12.730 1.00 1.00 C ATOM 241 C PRO A 17 4.836 -1.038 -11.968 1.00 1.00 C ATOM 242 O PRO A 17 5.184 -2.133 -12.409 1.00 1.00 O ATOM 243 CB PRO A 17 4.321 0.083 -14.151 1.00 1.00 C ATOM 244 CG PRO A 17 5.000 1.414 -14.112 1.00 1.00 C ATOM 245 CD PRO A 17 4.431 2.182 -12.941 1.00 1.00 C ATOM 0 HA PRO A 17 2.898 -0.724 -12.684 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.008 -0.698 -14.478 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.488 0.089 -14.854 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.078 1.291 -14.002 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.834 1.956 -15.043 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.220 2.650 -12.352 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.767 2.979 -13.275 1.00 1.00 H new ATOM 253 N MET A 18 5.296 -0.542 -10.824 1.00 1.00 N ATOM 254 CA MET A 18 6.255 -1.268 -10.002 1.00 1.00 C ATOM 255 C MET A 18 5.673 -2.604 -9.557 1.00 1.00 C ATOM 256 O MET A 18 4.569 -2.661 -9.015 1.00 1.00 O ATOM 257 CB MET A 18 6.621 -0.429 -8.785 1.00 1.00 C ATOM 258 CG MET A 18 7.416 0.809 -9.186 1.00 1.00 C ATOM 259 SD MET A 18 7.010 2.238 -8.169 1.00 1.00 S ATOM 260 CE MET A 18 6.972 1.485 -6.536 1.00 1.00 C ATOM 0 H MET A 18 5.018 0.363 -10.445 1.00 1.00 H new ATOM 0 HA MET A 18 7.151 -1.461 -10.592 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.713 -0.128 -8.262 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.206 -1.030 -8.089 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.482 0.597 -9.102 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.219 1.042 -10.232 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.928 2.265 -5.776 1.00 1.00 H new ATOM 0 HE2 MET A 18 6.094 0.845 -6.451 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.872 0.887 -6.390 1.00 1.00 H new ATOM 270 N LYS A 19 6.424 -3.677 -9.783 1.00 1.00 N ATOM 271 CA LYS A 19 5.984 -5.016 -9.400 1.00 1.00 C ATOM 272 C LYS A 19 7.133 -5.784 -8.757 1.00 1.00 C ATOM 273 O LYS A 19 8.297 -5.575 -9.094 1.00 1.00 O ATOM 274 CB LYS A 19 5.468 -5.767 -10.626 1.00 1.00 C ATOM 275 CG LYS A 19 6.612 -6.372 -11.438 1.00 1.00 C ATOM 276 CD LYS A 19 6.637 -7.892 -11.307 1.00 1.00 C ATOM 277 CE LYS A 19 5.446 -8.528 -12.018 1.00 1.00 C ATOM 278 NZ LYS A 19 5.740 -8.766 -13.459 1.00 1.00 N ATOM 0 H LYS A 19 7.341 -3.647 -10.229 1.00 1.00 H new ATOM 0 HA LYS A 19 5.175 -4.927 -8.675 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.788 -6.558 -10.309 1.00 1.00 H new ATOM 0 HB3 LYS A 19 4.894 -5.087 -11.255 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.503 -6.096 -12.487 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.562 -5.959 -11.097 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.565 -8.280 -11.728 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.625 -8.169 -10.253 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.193 -9.472 -11.535 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.575 -7.879 -11.925 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.912 -9.199 -13.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.957 -7.861 -13.923 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 6.556 -9.404 -13.546 1.00 1.00 H new ATOM 292 N CYS A 20 6.798 -6.675 -7.828 1.00 1.00 N ATOM 293 CA CYS A 20 7.806 -7.474 -7.138 1.00 1.00 C ATOM 294 C CYS A 20 8.760 -8.104 -8.144 1.00 1.00 C ATOM 295 O CYS A 20 8.387 -9.013 -8.885 1.00 1.00 O ATOM 296 CB CYS A 20 7.134 -8.560 -6.304 1.00 1.00 C ATOM 297 SG CYS A 20 8.275 -9.335 -5.146 1.00 1.00 S ATOM 0 H CYS A 20 5.839 -6.862 -7.536 1.00 1.00 H new ATOM 0 HA CYS A 20 8.375 -6.821 -6.476 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.299 -8.128 -5.753 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.720 -9.320 -6.967 1.00 1.00 H new ATOM 302 N VAL A 21 9.995 -7.615 -8.163 1.00 1.00 N ATOM 303 CA VAL A 21 11.013 -8.123 -9.077 1.00 1.00 C ATOM 304 C VAL A 21 12.089 -8.878 -8.303 1.00 1.00 C ATOM 305 O VAL A 21 12.157 -8.796 -7.076 1.00 1.00 O ATOM 306 CB VAL A 21 11.629 -6.963 -9.856 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.874 -7.414 -10.613 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.605 -6.374 -10.823 1.00 1.00 C ATOM 0 H VAL A 21 10.317 -6.864 -7.553 1.00 1.00 H new ATOM 0 HA VAL A 21 10.549 -8.814 -9.781 1.00 1.00 H new ATOM 0 HB VAL A 21 11.926 -6.193 -9.144 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.293 -6.569 -11.160 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.613 -7.792 -9.906 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.607 -8.204 -11.315 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.056 -5.548 -11.372 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.283 -7.143 -11.525 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.744 -6.010 -10.263 1.00 1.00 H new ATOM 318 N TYR A 22 12.923 -9.621 -9.024 1.00 1.00 N ATOM 319 CA TYR A 22 13.990 -10.401 -8.410 1.00 1.00 C ATOM 320 C TYR A 22 15.323 -9.688 -8.583 1.00 1.00 C ATOM 321 O TYR A 22 15.472 -8.839 -9.460 1.00 1.00 O ATOM 322 CB TYR A 22 14.051 -11.780 -9.059 1.00 1.00 C ATOM 323 CG TYR A 22 14.755 -12.801 -8.203 1.00 1.00 C ATOM 324 CD1 TYR A 22 14.167 -13.243 -7.030 1.00 1.00 C ATOM 325 CD2 TYR A 22 15.987 -13.301 -8.588 1.00 1.00 C ATOM 326 CE1 TYR A 22 14.811 -14.182 -6.244 1.00 1.00 C ATOM 327 CE2 TYR A 22 16.630 -14.240 -7.799 1.00 1.00 C ATOM 328 CZ TYR A 22 16.039 -14.675 -6.632 1.00 1.00 C ATOM 329 OH TYR A 22 16.678 -15.610 -5.850 1.00 1.00 O ATOM 0 H TYR A 22 12.879 -9.699 -10.040 1.00 1.00 H new ATOM 0 HA TYR A 22 13.786 -10.512 -7.345 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.037 -12.124 -9.266 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.563 -11.702 -10.018 1.00 1.00 H new ATOM 0 HD1 TYR A 22 13.205 -12.855 -6.728 1.00 1.00 H new ATOM 0 HD2 TYR A 22 16.447 -12.959 -9.503 1.00 1.00 H new ATOM 0 HE1 TYR A 22 14.353 -14.528 -5.329 1.00 1.00 H new ATOM 0 HE2 TYR A 22 17.592 -14.630 -8.097 1.00 1.00 H new ATOM 0 HH TYR A 22 17.532 -15.855 -6.264 1.00 1.00 H new ATOM 339 N ALA A 23 16.292 -10.038 -7.747 1.00 1.00 N ATOM 340 CA ALA A 23 17.612 -9.427 -7.821 1.00 1.00 C ATOM 341 C ALA A 23 18.668 -10.487 -8.138 1.00 1.00 C ATOM 342 O ALA A 23 18.763 -10.952 -9.274 1.00 1.00 O ATOM 343 CB ALA A 23 17.936 -8.716 -6.507 1.00 1.00 C ATOM 0 H ALA A 23 16.189 -10.739 -7.013 1.00 1.00 H new ATOM 0 HA ALA A 23 17.616 -8.689 -8.623 1.00 1.00 H new ATOM 0 HB1 ALA A 23 18.925 -8.263 -6.573 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.193 -7.941 -6.320 1.00 1.00 H new ATOM 0 HB3 ALA A 23 17.921 -9.437 -5.690 1.00 1.00 H new ATOM 349 N TRP A 24 19.458 -10.873 -7.136 1.00 1.00 N ATOM 350 CA TRP A 24 20.495 -11.881 -7.325 1.00 1.00 C ATOM 351 C TRP A 24 20.805 -12.561 -5.998 1.00 1.00 C ATOM 352 O TRP A 24 20.330 -13.663 -5.727 1.00 1.00 O ATOM 353 CB TRP A 24 21.759 -11.246 -7.902 1.00 1.00 C ATOM 354 CG TRP A 24 21.880 -9.782 -7.593 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.086 -8.771 -8.065 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.868 -9.158 -6.745 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.530 -7.585 -7.550 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.609 -7.782 -6.745 1.00 1.00 C ATOM 359 CE3 TRP A 24 23.939 -9.632 -5.987 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.382 -6.888 -6.021 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.718 -8.743 -5.260 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.441 -7.383 -5.276 1.00 1.00 C ATOM 0 H TRP A 24 19.398 -10.502 -6.188 1.00 1.00 H new ATOM 0 HA TRP A 24 20.133 -12.629 -8.031 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.632 -11.767 -7.508 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.766 -11.384 -8.983 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.247 -8.891 -8.734 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.109 -6.676 -7.743 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.161 -10.689 -5.966 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.164 -5.830 -6.037 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.548 -9.113 -4.676 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.056 -6.705 -4.703 1.00 1.00 H new ATOM 373 N TYR A 25 21.600 -11.893 -5.170 1.00 1.00 N ATOM 374 CA TYR A 25 21.974 -12.419 -3.869 1.00 1.00 C ATOM 375 C TYR A 25 20.926 -12.043 -2.823 1.00 1.00 C ATOM 376 O TYR A 25 21.173 -12.134 -1.621 1.00 1.00 O ATOM 377 CB TYR A 25 23.341 -11.867 -3.468 1.00 1.00 C ATOM 378 CG TYR A 25 23.252 -10.563 -2.710 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.685 -9.450 -3.308 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.732 -10.480 -1.414 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.599 -8.257 -2.612 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.645 -9.286 -0.719 1.00 1.00 C ATOM 383 CZ TYR A 25 23.079 -8.181 -1.321 1.00 1.00 C ATOM 384 OH TYR A 25 22.993 -6.995 -0.628 1.00 1.00 O ATOM 0 H TYR A 25 21.999 -10.979 -5.382 1.00 1.00 H new ATOM 0 HA TYR A 25 22.029 -13.506 -3.927 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.858 -12.604 -2.853 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.944 -11.720 -4.364 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.310 -9.513 -4.319 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.174 -11.347 -0.945 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.158 -7.388 -3.078 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.019 -9.220 0.292 1.00 1.00 H new ATOM 0 HH TYR A 25 23.375 -7.111 0.267 1.00 1.00 H new ATOM 394 N ASN A 26 19.759 -11.615 -3.292 1.00 1.00 N ATOM 395 CA ASN A 26 18.673 -11.217 -2.410 1.00 1.00 C ATOM 396 C ASN A 26 17.345 -11.653 -3.004 1.00 1.00 C ATOM 397 O ASN A 26 16.729 -10.921 -3.774 1.00 1.00 O ATOM 398 CB ASN A 26 18.681 -9.703 -2.222 1.00 1.00 C ATOM 399 CG ASN A 26 19.555 -9.321 -1.035 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.524 -9.974 0.007 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.337 -8.259 -1.193 1.00 1.00 N ATOM 0 H ASN A 26 19.542 -11.535 -4.285 1.00 1.00 H new ATOM 0 HA ASN A 26 18.809 -11.696 -1.440 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.052 -9.220 -3.126 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.664 -9.344 -2.064 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.945 -7.955 -0.432 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.330 -7.747 -2.075 1.00 1.00 H new ATOM 408 N GLU A 27 16.920 -12.858 -2.652 1.00 1.00 N ATOM 409 CA GLU A 27 15.666 -13.406 -3.157 1.00 1.00 C ATOM 410 C GLU A 27 14.498 -12.490 -2.811 1.00 1.00 C ATOM 411 O GLU A 27 13.456 -12.528 -3.467 1.00 1.00 O ATOM 412 CB GLU A 27 15.427 -14.793 -2.572 1.00 1.00 C ATOM 413 CG GLU A 27 14.182 -15.435 -3.175 1.00 1.00 C ATOM 414 CD GLU A 27 13.504 -16.339 -2.154 1.00 1.00 C ATOM 415 OE1 GLU A 27 13.996 -17.468 -1.939 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.484 -15.919 -1.569 1.00 1.00 O ATOM 0 H GLU A 27 17.425 -13.477 -2.018 1.00 1.00 H new ATOM 0 HA GLU A 27 15.738 -13.482 -4.242 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.294 -15.426 -2.761 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.315 -14.721 -1.490 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.488 -14.661 -3.502 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.454 -16.013 -4.058 1.00 1.00 H new ATOM 423 N GLN A 28 14.671 -11.672 -1.778 1.00 1.00 N ATOM 424 CA GLN A 28 13.625 -10.753 -1.349 1.00 1.00 C ATOM 425 C GLN A 28 13.260 -9.793 -2.476 1.00 1.00 C ATOM 426 O GLN A 28 12.226 -9.130 -2.428 1.00 1.00 O ATOM 427 CB GLN A 28 14.095 -9.971 -0.125 1.00 1.00 C ATOM 428 CG GLN A 28 15.367 -9.180 -0.422 1.00 1.00 C ATOM 429 CD GLN A 28 15.992 -8.681 0.874 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.370 -7.929 1.625 1.00 1.00 O ATOM 431 NE2 GLN A 28 17.225 -9.097 1.137 1.00 1.00 N ATOM 0 H GLN A 28 15.526 -11.627 -1.223 1.00 1.00 H new ATOM 0 HA GLN A 28 12.738 -11.330 -1.087 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.308 -9.289 0.197 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.277 -10.659 0.700 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.078 -9.809 -0.958 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.135 -8.336 -1.071 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.703 -9.720 0.486 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.695 -8.793 1.990 1.00 1.00 H new ATOM 440 N GLY A 29 14.113 -9.728 -3.492 1.00 1.00 N ATOM 441 CA GLY A 29 13.881 -8.851 -4.636 1.00 1.00 C ATOM 442 C GLY A 29 13.420 -7.475 -4.175 1.00 1.00 C ATOM 443 O GLY A 29 13.507 -7.144 -2.993 1.00 1.00 O ATOM 0 H GLY A 29 14.973 -10.273 -3.548 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.797 -8.756 -5.220 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.129 -9.291 -5.291 1.00 1.00 H new ATOM 447 N SER A 30 12.929 -6.676 -5.116 1.00 1.00 N ATOM 448 CA SER A 30 12.450 -5.333 -4.805 1.00 1.00 C ATOM 449 C SER A 30 11.450 -4.868 -5.852 1.00 1.00 C ATOM 450 O SER A 30 11.402 -5.399 -6.961 1.00 1.00 O ATOM 451 CB SER A 30 13.618 -4.357 -4.743 1.00 1.00 C ATOM 452 OG SER A 30 14.563 -4.648 -5.762 1.00 1.00 O ATOM 0 H SER A 30 12.852 -6.934 -6.100 1.00 1.00 H new ATOM 0 HA SER A 30 11.957 -5.363 -3.834 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.253 -3.336 -4.858 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.098 -4.416 -3.766 1.00 1.00 H new ATOM 0 HG SER A 30 15.306 -4.012 -5.710 1.00 1.00 H new ATOM 458 N CYS A 31 10.654 -3.870 -5.491 1.00 1.00 N ATOM 459 CA CYS A 31 9.651 -3.322 -6.393 1.00 1.00 C ATOM 460 C CYS A 31 10.327 -2.558 -7.525 1.00 1.00 C ATOM 461 O CYS A 31 11.063 -1.601 -7.286 1.00 1.00 O ATOM 462 CB CYS A 31 8.716 -2.394 -5.624 1.00 1.00 C ATOM 463 SG CYS A 31 7.792 -3.254 -4.337 1.00 1.00 S ATOM 0 H CYS A 31 10.684 -3.422 -4.575 1.00 1.00 H new ATOM 0 HA CYS A 31 9.071 -4.141 -6.818 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.298 -1.590 -5.173 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.017 -1.930 -6.320 1.00 1.00 H new ATOM 468 N GLN A 32 10.077 -2.984 -8.759 1.00 1.00 N ATOM 469 CA GLN A 32 10.666 -2.334 -9.926 1.00 1.00 C ATOM 470 C GLN A 32 9.718 -2.414 -11.115 1.00 1.00 C ATOM 471 O GLN A 32 9.156 -3.471 -11.403 1.00 1.00 O ATOM 472 CB GLN A 32 11.997 -2.991 -10.275 1.00 1.00 C ATOM 473 CG GLN A 32 13.121 -2.478 -9.380 1.00 1.00 C ATOM 474 CD GLN A 32 14.380 -3.307 -9.592 1.00 1.00 C ATOM 475 OE1 GLN A 32 15.046 -3.190 -10.620 1.00 1.00 O ATOM 476 NE2 GLN A 32 14.706 -4.149 -8.618 1.00 1.00 N ATOM 0 H GLN A 32 9.472 -3.775 -8.977 1.00 1.00 H new ATOM 0 HA GLN A 32 10.839 -1.284 -9.688 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.910 -4.072 -10.169 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.241 -2.792 -11.319 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.324 -1.431 -9.603 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.815 -2.528 -8.335 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.124 -4.213 -7.783 1.00 1.00 H new ATOM 0 HE22 GLN A 32 15.538 -4.732 -8.705 1.00 1.00 H new ATOM 485 N SER A 33 9.543 -1.290 -11.802 1.00 1.00 N ATOM 486 CA SER A 33 8.660 -1.228 -12.960 1.00 1.00 C ATOM 487 C SER A 33 9.187 -2.118 -14.079 1.00 1.00 C ATOM 488 O SER A 33 10.248 -1.859 -14.646 1.00 1.00 O ATOM 489 CB SER A 33 8.551 0.212 -13.447 1.00 1.00 C ATOM 490 OG SER A 33 9.685 0.558 -14.230 1.00 1.00 O ATOM 0 H SER A 33 10.002 -0.408 -11.576 1.00 1.00 H new ATOM 0 HA SER A 33 7.672 -1.585 -12.669 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.643 0.335 -14.037 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.471 0.886 -12.594 1.00 1.00 H new ATOM 0 HG SER A 33 10.304 -0.201 -14.263 1.00 1.00 H new ATOM 496 N THR A 34 8.439 -3.172 -14.390 1.00 1.00 N ATOM 497 CA THR A 34 8.824 -4.107 -15.436 1.00 1.00 C ATOM 498 C THR A 34 8.126 -3.764 -16.741 1.00 1.00 C ATOM 499 O THR A 34 7.100 -3.084 -16.749 1.00 1.00 O ATOM 500 CB THR A 34 8.471 -5.530 -15.016 1.00 1.00 C ATOM 501 OG1 THR A 34 7.091 -5.779 -15.247 1.00 1.00 O ATOM 502 CG2 THR A 34 8.799 -5.752 -13.544 1.00 1.00 C ATOM 0 H THR A 34 7.558 -3.399 -13.928 1.00 1.00 H new ATOM 0 HA THR A 34 9.901 -4.034 -15.589 1.00 1.00 H new ATOM 0 HB THR A 34 9.064 -6.223 -15.613 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.554 -5.262 -14.611 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.540 -6.773 -13.263 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.864 -5.590 -13.380 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.227 -5.052 -12.934 1.00 1.00 H new ATOM 510 N ILE A 35 8.687 -4.241 -17.846 1.00 1.00 N ATOM 511 CA ILE A 35 8.117 -3.989 -19.159 1.00 1.00 C ATOM 512 C ILE A 35 6.729 -4.613 -19.250 1.00 1.00 C ATOM 513 O ILE A 35 5.835 -4.065 -19.895 1.00 1.00 O ATOM 514 CB ILE A 35 9.037 -4.562 -20.232 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.213 -3.619 -20.465 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.281 -4.801 -21.535 1.00 1.00 C ATOM 517 CD1 ILE A 35 9.815 -2.456 -21.369 1.00 1.00 C ATOM 0 H ILE A 35 9.537 -4.805 -17.856 1.00 1.00 H new ATOM 0 HA ILE A 35 8.022 -2.915 -19.316 1.00 1.00 H new ATOM 0 HB ILE A 35 9.414 -5.524 -19.883 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.570 -3.235 -19.509 1.00 1.00 H new ATOM 0 HG13 ILE A 35 11.039 -4.168 -20.916 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.962 -5.210 -22.281 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.469 -5.507 -21.360 1.00 1.00 H new ATOM 0 HG23 ILE A 35 7.871 -3.858 -21.896 1.00 1.00 H new ATOM 0 HD11 ILE A 35 10.673 -1.800 -21.517 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.482 -2.842 -22.333 1.00 1.00 H new ATOM 0 HD13 ILE A 35 9.005 -1.894 -20.904 1.00 1.00 H new ATOM 529 N SER A 36 6.555 -5.755 -18.595 1.00 1.00 N ATOM 530 CA SER A 36 5.274 -6.445 -18.594 1.00 1.00 C ATOM 531 C SER A 36 4.223 -5.573 -17.919 1.00 1.00 C ATOM 532 O SER A 36 3.023 -5.764 -18.112 1.00 1.00 O ATOM 533 CB SER A 36 5.401 -7.774 -17.861 1.00 1.00 C ATOM 534 OG SER A 36 5.346 -7.571 -16.456 1.00 1.00 O ATOM 0 H SER A 36 7.286 -6.221 -18.058 1.00 1.00 H new ATOM 0 HA SER A 36 4.969 -6.639 -19.622 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.599 -8.445 -18.170 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.341 -8.256 -18.129 1.00 1.00 H new ATOM 0 HG SER A 36 6.024 -6.914 -16.194 1.00 1.00 H new ATOM 540 N ALA A 37 4.690 -4.611 -17.130 1.00 1.00 N ATOM 541 CA ALA A 37 3.801 -3.697 -16.424 1.00 1.00 C ATOM 542 C ALA A 37 3.021 -2.853 -17.420 1.00 1.00 C ATOM 543 O ALA A 37 2.008 -2.245 -17.076 1.00 1.00 O ATOM 544 CB ALA A 37 4.610 -2.795 -15.496 1.00 1.00 C ATOM 0 H ALA A 37 5.682 -4.444 -16.963 1.00 1.00 H new ATOM 0 HA ALA A 37 3.098 -4.279 -15.828 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.938 -2.115 -14.972 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.145 -3.407 -14.770 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.325 -2.218 -16.082 1.00 1.00 H new ATOM 550 N LEU A 38 3.497 -2.823 -18.661 1.00 1.00 N ATOM 551 CA LEU A 38 2.845 -2.062 -19.714 1.00 1.00 C ATOM 552 C LEU A 38 1.446 -2.607 -19.951 1.00 1.00 C ATOM 553 O LEU A 38 0.505 -1.853 -20.196 1.00 1.00 O ATOM 554 CB LEU A 38 3.668 -2.146 -20.995 1.00 1.00 C ATOM 555 CG LEU A 38 4.953 -1.331 -20.882 1.00 1.00 C ATOM 556 CD1 LEU A 38 5.891 -1.638 -22.045 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.635 0.161 -20.834 1.00 1.00 C ATOM 0 H LEU A 38 4.336 -3.320 -18.960 1.00 1.00 H new ATOM 0 HA LEU A 38 2.769 -1.018 -19.411 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.912 -3.187 -21.205 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.076 -1.782 -21.835 1.00 1.00 H new ATOM 0 HG LEU A 38 5.454 -1.610 -19.955 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.801 -1.046 -21.945 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.145 -2.698 -22.038 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.398 -1.390 -22.985 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.562 0.728 -20.753 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.110 0.451 -21.744 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.005 0.371 -19.970 1.00 1.00 H new ATOM 569 N TRP A 39 1.315 -3.927 -19.862 1.00 1.00 N ATOM 570 CA TRP A 39 0.030 -4.585 -20.053 1.00 1.00 C ATOM 571 C TRP A 39 -0.940 -4.130 -18.971 1.00 1.00 C ATOM 572 O TRP A 39 -2.158 -4.203 -19.137 1.00 1.00 O ATOM 573 CB TRP A 39 0.206 -6.100 -19.999 1.00 1.00 C ATOM 574 CG TRP A 39 1.534 -6.547 -20.535 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.237 -7.661 -20.166 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.329 -5.882 -21.541 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.398 -7.708 -20.885 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.488 -6.644 -21.729 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.169 -4.719 -22.296 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.469 -6.278 -22.637 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.147 -4.347 -23.207 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.289 -5.120 -23.375 1.00 1.00 C ATOM 0 H TRP A 39 2.086 -4.562 -19.658 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.372 -4.315 -21.030 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.103 -6.437 -18.968 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.591 -6.575 -20.571 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.925 -8.385 -19.427 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.102 -8.441 -20.801 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.286 -4.110 -22.171 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.355 -6.883 -22.766 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.019 -3.448 -23.791 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.042 -4.816 -24.087 1.00 1.00 H new ATOM 593 N LYS A 40 -0.382 -3.649 -17.865 1.00 1.00 N ATOM 594 CA LYS A 40 -1.173 -3.163 -16.741 1.00 1.00 C ATOM 595 C LYS A 40 -0.698 -1.773 -16.340 1.00 1.00 C ATOM 596 O LYS A 40 -0.652 -1.436 -15.157 1.00 1.00 O ATOM 597 CB LYS A 40 -1.044 -4.121 -15.559 1.00 1.00 C ATOM 598 CG LYS A 40 0.420 -4.353 -15.197 1.00 1.00 C ATOM 599 CD LYS A 40 0.558 -5.392 -14.087 1.00 1.00 C ATOM 600 CE LYS A 40 0.093 -4.834 -12.746 1.00 1.00 C ATOM 601 NZ LYS A 40 1.203 -4.140 -12.034 1.00 1.00 N ATOM 0 H LYS A 40 0.626 -3.585 -17.723 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.220 -3.110 -17.038 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.575 -3.715 -14.698 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.516 -5.072 -15.805 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.967 -4.685 -16.079 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.871 -3.414 -14.877 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.028 -6.276 -14.338 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.598 -5.710 -14.010 1.00 1.00 H new ATOM 0 HE2 LYS A 40 -0.731 -4.138 -12.905 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -0.289 -5.644 -12.125 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 0.856 -3.771 -11.126 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 1.978 -4.811 -11.862 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 1.551 -3.352 -12.617 1.00 1.00 H new ATOM 615 N LYS A 41 -0.338 -0.975 -17.339 1.00 1.00 N ATOM 616 CA LYS A 41 0.149 0.382 -17.111 1.00 1.00 C ATOM 617 C LYS A 41 -0.619 1.048 -15.974 1.00 1.00 C ATOM 618 O LYS A 41 -1.809 1.334 -16.097 1.00 1.00 O ATOM 619 CB LYS A 41 0.009 1.205 -18.389 1.00 1.00 C ATOM 620 CG LYS A 41 0.715 2.551 -18.261 1.00 1.00 C ATOM 621 CD LYS A 41 1.850 2.678 -19.271 1.00 1.00 C ATOM 622 CE LYS A 41 3.203 2.778 -18.573 1.00 1.00 C ATOM 623 NZ LYS A 41 3.642 4.197 -18.445 1.00 1.00 N ATOM 0 H LYS A 41 -0.375 -1.246 -18.322 1.00 1.00 H new ATOM 0 HA LYS A 41 1.201 0.330 -16.830 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.428 0.651 -19.229 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.047 1.365 -18.607 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -0.003 3.357 -18.414 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.109 2.663 -17.251 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.845 1.816 -19.938 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.692 3.561 -19.891 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.139 2.324 -17.584 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.947 2.214 -19.135 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.565 4.233 -17.967 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.725 4.621 -19.391 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 2.942 4.728 -17.888 1.00 1.00 H new ATOM 637 N CYS A 42 0.078 1.296 -14.869 1.00 1.00 N ATOM 638 CA CYS A 42 -0.524 1.935 -13.702 1.00 1.00 C ATOM 639 C CYS A 42 -1.492 3.028 -14.140 1.00 1.00 C ATOM 640 O CYS A 42 -2.693 2.728 -14.308 1.00 0.00 O ATOM 641 CB CYS A 42 0.571 2.530 -12.818 1.00 1.00 C ATOM 642 SG CYS A 42 -0.011 2.941 -11.163 1.00 1.00 S ATOM 643 OXT CYS A 42 -1.046 4.181 -14.316 1.00 0.00 O ATOM 0 H CYS A 42 1.065 1.063 -14.757 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.076 1.187 -13.134 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.395 1.821 -12.742 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.966 3.428 -13.292 1.00 1.00 H new