USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 318 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+ 170:sc= 1.07 (180deg=0) USER MOD Set 1.2: A 36 THR OG1 : rot 89:sc= -0.962! USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.786 (180deg=-2.46!) 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 : amide:sc= 0.876 K(o=0.88,f=-6.3!) USER MOD Single : A 10 LYS NZ :NH3+ -151:sc= 0.849 (180deg=0.712) USER MOD Single : A 11 ASN : amide:sc= 0.37 K(o=0.37,f=-0.47) USER MOD Single : A 18 MET CE :methyl -123:sc= -0.916 (180deg=-5.22!) USER MOD Single : A 22 TYR OH : rot 136:sc= -0.763 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.047) USER MOD Single : A 27 GLN : amide:sc= -0.0724 K(o=-0.072,f=-0.84) USER MOD Single : A 28 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.4!) USER MOD Single : A 30 SER OG : rot -87:sc= -0.0313 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 33 THR OG1 : rot -74:sc= -0.301 USER MOD Single : A 34 THR OG1 : rot 62:sc= -0.39 USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= -0.202 (180deg=-1.11) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.117 -1.604 0.010 1.00 0.00 N ATOM 2 CA CYS A 1 2.528 -1.372 -1.402 1.00 0.00 C ATOM 3 C CYS A 1 1.236 -1.320 -2.235 1.00 0.00 C ATOM 4 O CYS A 1 0.250 -1.887 -1.807 1.00 0.00 O ATOM 5 CB CYS A 1 3.431 -2.537 -1.880 1.00 0.00 C ATOM 6 SG CYS A 1 3.509 -2.951 -3.641 1.00 0.00 S ATOM 0 H1 CYS A 1 2.370 -0.776 0.586 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.089 -1.754 0.052 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.605 -2.445 0.380 1.00 0.00 H new ATOM 0 HA CYS A 1 3.093 -0.446 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.447 -2.316 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.113 -3.434 -1.349 1.00 0.00 H new ATOM 13 N ALA A 2 1.261 -0.659 -3.366 1.00 0.00 N ATOM 14 CA ALA A 2 0.061 -0.549 -4.274 1.00 0.00 C ATOM 15 C ALA A 2 0.617 -0.164 -5.658 1.00 0.00 C ATOM 16 O ALA A 2 1.741 0.288 -5.731 1.00 0.00 O ATOM 17 CB ALA A 2 -0.917 0.558 -3.795 1.00 0.00 C ATOM 0 H ALA A 2 2.088 -0.173 -3.714 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.494 -1.487 -4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.769 0.609 -4.473 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.267 0.324 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.403 1.519 -3.786 1.00 0.00 H new ATOM 23 N LYS A 3 -0.138 -0.326 -6.708 1.00 0.00 N ATOM 24 CA LYS A 3 0.358 0.040 -8.071 1.00 0.00 C ATOM 25 C LYS A 3 -0.729 0.939 -8.659 1.00 0.00 C ATOM 26 O LYS A 3 -1.872 0.881 -8.242 1.00 0.00 O ATOM 27 CB LYS A 3 0.554 -1.249 -8.925 1.00 0.00 C ATOM 28 CG LYS A 3 1.929 -1.955 -8.609 1.00 0.00 C ATOM 29 CD LYS A 3 3.120 -1.259 -9.367 1.00 0.00 C ATOM 30 CE LYS A 3 4.456 -2.059 -9.194 1.00 0.00 C ATOM 31 NZ LYS A 3 5.567 -1.399 -9.966 1.00 0.00 N ATOM 0 H LYS A 3 -1.087 -0.700 -6.683 1.00 0.00 H new ATOM 0 HA LYS A 3 1.322 0.548 -8.048 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.264 -1.942 -8.730 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.511 -0.994 -9.984 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.115 -1.929 -7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.876 -3.005 -8.898 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.879 -1.176 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.250 -0.245 -8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.721 -2.113 -8.138 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.322 -3.083 -9.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.446 -1.941 -9.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.318 -1.370 -10.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.705 -0.430 -9.615 1.00 0.00 H new ATOM 45 N LYS A 4 -0.342 1.745 -9.608 1.00 0.00 N ATOM 46 CA LYS A 4 -1.315 2.679 -10.249 1.00 0.00 C ATOM 47 C LYS A 4 -2.656 2.016 -10.659 1.00 0.00 C ATOM 48 O LYS A 4 -2.703 0.823 -10.932 1.00 0.00 O ATOM 49 CB LYS A 4 -0.623 3.320 -11.490 1.00 0.00 C ATOM 50 CG LYS A 4 -0.304 2.237 -12.558 1.00 0.00 C ATOM 51 CD LYS A 4 0.851 2.677 -13.488 1.00 0.00 C ATOM 52 CE LYS A 4 0.496 3.909 -14.356 1.00 0.00 C ATOM 53 NZ LYS A 4 1.663 4.206 -15.242 1.00 0.00 N ATOM 0 H LYS A 4 0.610 1.799 -9.970 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.586 3.432 -9.509 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.271 4.083 -11.921 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.297 3.818 -11.183 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.037 1.304 -12.062 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.195 2.038 -13.153 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.729 2.906 -12.884 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.121 1.846 -14.140 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.394 3.710 -14.953 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.270 4.768 -13.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.447 5.032 -15.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.499 4.409 -14.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.856 3.384 -15.849 1.00 0.00 H new ATOM 67 N ARG A 5 -3.669 2.853 -10.678 1.00 0.00 N ATOM 68 CA ARG A 5 -5.103 2.539 -11.031 1.00 0.00 C ATOM 69 C ARG A 5 -5.889 2.643 -9.722 1.00 0.00 C ATOM 70 O ARG A 5 -6.803 3.425 -9.582 1.00 0.00 O ATOM 71 CB ARG A 5 -5.248 1.118 -11.594 1.00 0.00 C ATOM 72 CG ARG A 5 -6.700 0.800 -11.998 1.00 0.00 C ATOM 73 CD ARG A 5 -6.724 -0.657 -12.470 1.00 0.00 C ATOM 74 NE ARG A 5 -6.068 -1.471 -11.395 1.00 0.00 N ATOM 75 CZ ARG A 5 -5.042 -2.215 -11.664 1.00 0.00 C ATOM 76 NH1 ARG A 5 -5.335 -3.356 -12.211 1.00 0.00 N ATOM 77 NH2 ARG A 5 -3.828 -1.810 -11.397 1.00 0.00 N ATOM 0 H ARG A 5 -3.544 3.837 -10.439 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.465 3.227 -11.796 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.598 1.004 -12.461 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.914 0.397 -10.848 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.375 0.943 -11.154 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.035 1.468 -12.791 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.747 -0.992 -12.638 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.193 -0.766 -13.416 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.433 -1.439 -10.443 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.309 -3.599 -12.393 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.591 -4.009 -12.458 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.678 -0.896 -10.970 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.031 -2.408 -11.615 1.00 0.00 H new ATOM 91 N ASN A 6 -5.482 1.825 -8.796 1.00 0.00 N ATOM 92 CA ASN A 6 -6.136 1.795 -7.454 1.00 0.00 C ATOM 93 C ASN A 6 -5.424 2.885 -6.711 1.00 0.00 C ATOM 94 O ASN A 6 -4.321 3.277 -7.058 1.00 0.00 O ATOM 95 CB ASN A 6 -5.905 0.410 -6.815 1.00 0.00 C ATOM 96 CG ASN A 6 -6.645 -0.637 -7.664 1.00 0.00 C ATOM 97 OD1 ASN A 6 -6.294 -0.906 -8.797 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.681 -1.263 -7.189 1.00 0.00 N ATOM 0 H ASN A 6 -4.713 1.165 -8.910 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.215 1.948 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.840 0.183 -6.774 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.273 0.398 -5.789 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.168 -1.952 -7.763 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.007 -1.065 -6.243 1.00 0.00 H new ATOM 105 N TRP A 7 -6.088 3.346 -5.698 1.00 0.00 N ATOM 106 CA TRP A 7 -5.483 4.418 -4.918 1.00 0.00 C ATOM 107 C TRP A 7 -5.305 4.120 -3.462 1.00 0.00 C ATOM 108 O TRP A 7 -5.763 3.139 -2.914 1.00 0.00 O ATOM 109 CB TRP A 7 -6.362 5.662 -5.161 1.00 0.00 C ATOM 110 CG TRP A 7 -7.759 5.661 -4.607 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.106 5.371 -3.343 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.916 6.029 -5.240 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.378 5.541 -3.144 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.901 5.937 -4.271 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.240 6.430 -6.525 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.215 6.242 -4.585 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.556 6.742 -6.852 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.552 6.647 -5.878 1.00 0.00 C ATOM 0 H TRP A 7 -7.006 3.027 -5.389 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.456 4.570 -5.250 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.840 6.525 -4.748 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.430 5.817 -6.238 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.413 5.037 -2.585 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.877 5.392 -2.267 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.468 6.501 -7.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.981 6.166 -3.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.806 7.056 -7.855 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.576 6.885 -6.123 1.00 0.00 H new ATOM 129 N CYS A 8 -4.619 5.063 -2.910 1.00 0.00 N ATOM 130 CA CYS A 8 -4.265 5.086 -1.473 1.00 0.00 C ATOM 131 C CYS A 8 -5.200 6.096 -0.766 1.00 0.00 C ATOM 132 O CYS A 8 -5.282 6.142 0.445 1.00 0.00 O ATOM 133 CB CYS A 8 -2.796 5.463 -1.475 1.00 0.00 C ATOM 134 SG CYS A 8 -2.320 6.488 -2.898 1.00 0.00 S ATOM 0 H CYS A 8 -4.267 5.868 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.397 4.151 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.564 6.000 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.195 4.554 -1.473 1.00 0.00 H new ATOM 139 N GLY A 9 -5.880 6.898 -1.552 1.00 0.00 N ATOM 140 CA GLY A 9 -6.838 7.934 -1.025 1.00 0.00 C ATOM 141 C GLY A 9 -6.009 9.174 -0.750 1.00 0.00 C ATOM 142 O GLY A 9 -6.228 10.247 -1.274 1.00 0.00 O ATOM 0 H GLY A 9 -5.810 6.879 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.623 8.144 -1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.329 7.584 -0.117 1.00 0.00 H new ATOM 146 N LYS A 10 -5.066 8.916 0.102 1.00 0.00 N ATOM 147 CA LYS A 10 -4.062 9.897 0.592 1.00 0.00 C ATOM 148 C LYS A 10 -2.765 9.161 0.400 1.00 0.00 C ATOM 149 O LYS A 10 -2.779 8.025 -0.019 1.00 0.00 O ATOM 150 CB LYS A 10 -4.287 10.184 2.091 1.00 0.00 C ATOM 151 CG LYS A 10 -4.226 8.795 2.825 1.00 0.00 C ATOM 152 CD LYS A 10 -3.879 8.879 4.306 1.00 0.00 C ATOM 153 CE LYS A 10 -5.120 9.226 5.137 1.00 0.00 C ATOM 154 NZ LYS A 10 -4.888 8.794 6.547 1.00 0.00 N ATOM 0 H LYS A 10 -4.943 7.989 0.510 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.103 10.858 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.523 10.860 2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.251 10.667 2.253 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.191 8.299 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.488 8.167 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.465 7.928 4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.109 9.634 4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.314 10.298 5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.999 8.728 4.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.798 8.556 6.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.269 7.958 6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.435 9.566 7.077 1.00 0.00 H new ATOM 168 N ASN A 11 -1.663 9.774 0.705 1.00 0.00 N ATOM 169 CA ASN A 11 -0.374 9.049 0.522 1.00 0.00 C ATOM 170 C ASN A 11 -0.178 8.025 1.671 1.00 0.00 C ATOM 171 O ASN A 11 0.837 8.053 2.342 1.00 0.00 O ATOM 172 CB ASN A 11 0.787 10.074 0.522 1.00 0.00 C ATOM 173 CG ASN A 11 0.619 11.055 1.689 1.00 0.00 C ATOM 174 OD1 ASN A 11 0.294 12.204 1.475 1.00 0.00 O ATOM 175 ND2 ASN A 11 0.807 10.685 2.922 1.00 0.00 N ATOM 0 H ASN A 11 -1.593 10.725 1.066 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.386 8.512 -0.427 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.742 9.555 0.607 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.803 10.618 -0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.681 11.355 3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.081 9.725 3.130 1.00 0.00 H new ATOM 182 N GLU A 12 -1.141 7.155 1.882 1.00 0.00 N ATOM 183 CA GLU A 12 -0.992 6.137 2.980 1.00 0.00 C ATOM 184 C GLU A 12 -0.232 4.883 2.470 1.00 0.00 C ATOM 185 O GLU A 12 0.852 4.640 2.965 1.00 0.00 O ATOM 186 CB GLU A 12 -2.424 5.723 3.524 1.00 0.00 C ATOM 187 CG GLU A 12 -2.373 5.613 5.096 1.00 0.00 C ATOM 188 CD GLU A 12 -3.766 5.705 5.749 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.646 4.966 5.347 1.00 0.00 O ATOM 190 OE2 GLU A 12 -3.891 6.529 6.645 1.00 0.00 O ATOM 0 H GLU A 12 -2.011 7.104 1.352 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.413 6.581 3.790 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.167 6.462 3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.729 4.770 3.091 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.909 4.667 5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.739 6.407 5.490 1.00 0.00 H new ATOM 197 N ASP A 13 -0.753 4.120 1.528 1.00 0.00 N ATOM 198 CA ASP A 13 0.021 2.904 1.059 1.00 0.00 C ATOM 199 C ASP A 13 0.193 2.691 -0.468 1.00 0.00 C ATOM 200 O ASP A 13 -0.755 2.652 -1.228 1.00 0.00 O ATOM 201 CB ASP A 13 -0.615 1.583 1.599 1.00 0.00 C ATOM 202 CG ASP A 13 0.338 0.392 1.310 1.00 0.00 C ATOM 203 OD1 ASP A 13 1.514 0.637 1.084 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.105 -0.744 1.318 1.00 0.00 O ATOM 0 H ASP A 13 -1.652 4.275 1.073 1.00 0.00 H new ATOM 0 HA ASP A 13 1.009 3.125 1.462 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.796 1.666 2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.582 1.412 1.125 1.00 0.00 H new ATOM 209 N CYS A 14 1.430 2.546 -0.854 1.00 0.00 N ATOM 210 CA CYS A 14 1.832 2.322 -2.265 1.00 0.00 C ATOM 211 C CYS A 14 3.191 1.710 -2.317 1.00 0.00 C ATOM 212 O CYS A 14 3.896 1.602 -1.332 1.00 0.00 O ATOM 213 CB CYS A 14 1.810 3.640 -3.020 1.00 0.00 C ATOM 214 SG CYS A 14 0.188 3.951 -3.750 1.00 0.00 S ATOM 0 H CYS A 14 2.219 2.576 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 14 1.127 1.637 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.068 4.454 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.567 3.625 -3.804 1.00 0.00 H new ATOM 219 N CYS A 15 3.509 1.311 -3.509 1.00 0.00 N ATOM 220 CA CYS A 15 4.819 0.673 -3.755 1.00 0.00 C ATOM 221 C CYS A 15 5.689 1.806 -4.270 1.00 0.00 C ATOM 222 O CYS A 15 5.858 2.000 -5.461 1.00 0.00 O ATOM 223 CB CYS A 15 4.589 -0.420 -4.775 1.00 0.00 C ATOM 224 SG CYS A 15 5.185 -2.071 -4.348 1.00 0.00 S ATOM 0 H CYS A 15 2.911 1.401 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 15 5.294 0.209 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.518 -0.485 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.063 -0.119 -5.709 1.00 0.00 H new ATOM 229 N CYS A 16 6.183 2.517 -3.292 1.00 0.00 N ATOM 230 CA CYS A 16 7.061 3.678 -3.560 1.00 0.00 C ATOM 231 C CYS A 16 8.059 3.494 -4.722 1.00 0.00 C ATOM 232 O CYS A 16 8.609 2.433 -4.950 1.00 0.00 O ATOM 233 CB CYS A 16 7.805 3.986 -2.265 1.00 0.00 C ATOM 234 SG CYS A 16 6.844 4.740 -0.927 1.00 0.00 S ATOM 0 H CYS A 16 6.008 2.334 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 16 6.425 4.502 -3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.235 3.057 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.637 4.650 -2.501 1.00 0.00 H new ATOM 239 N PRO A 17 8.258 4.580 -5.424 1.00 0.00 N ATOM 240 CA PRO A 17 7.838 5.954 -5.047 1.00 0.00 C ATOM 241 C PRO A 17 6.386 6.100 -5.509 1.00 0.00 C ATOM 242 O PRO A 17 5.976 5.495 -6.478 1.00 0.00 O ATOM 243 CB PRO A 17 8.823 6.857 -5.752 1.00 0.00 C ATOM 244 CG PRO A 17 8.937 6.135 -7.115 1.00 0.00 C ATOM 245 CD PRO A 17 8.939 4.629 -6.743 1.00 0.00 C ATOM 0 HA PRO A 17 7.852 6.195 -3.984 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.453 7.877 -5.852 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.779 6.915 -5.232 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.101 6.383 -7.769 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.849 6.417 -7.641 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.410 4.034 -7.487 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.953 4.235 -6.683 1.00 0.00 H new ATOM 253 N MET A 18 5.651 6.854 -4.748 1.00 0.00 N ATOM 254 CA MET A 18 4.214 7.160 -4.974 1.00 0.00 C ATOM 255 C MET A 18 3.840 8.360 -4.116 1.00 0.00 C ATOM 256 O MET A 18 4.594 8.776 -3.253 1.00 0.00 O ATOM 257 CB MET A 18 3.358 5.966 -4.575 1.00 0.00 C ATOM 258 CG MET A 18 2.146 5.940 -5.513 1.00 0.00 C ATOM 259 SD MET A 18 2.552 5.707 -7.261 1.00 0.00 S ATOM 260 CE MET A 18 3.048 3.975 -7.120 1.00 0.00 C ATOM 0 H MET A 18 6.022 7.305 -3.912 1.00 0.00 H new ATOM 0 HA MET A 18 4.043 7.377 -6.028 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.928 5.040 -4.657 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.038 6.052 -3.536 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.477 5.139 -5.199 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.597 6.875 -5.402 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.069 3.858 -7.484 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.998 3.666 -6.076 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.377 3.355 -7.715 1.00 0.00 H new ATOM 270 N LYS A 19 2.675 8.855 -4.402 1.00 0.00 N ATOM 271 CA LYS A 19 2.064 10.010 -3.690 1.00 0.00 C ATOM 272 C LYS A 19 0.606 9.724 -4.084 1.00 0.00 C ATOM 273 O LYS A 19 0.407 9.185 -5.161 1.00 0.00 O ATOM 274 CB LYS A 19 2.534 11.349 -4.292 1.00 0.00 C ATOM 275 CG LYS A 19 1.939 12.539 -3.464 1.00 0.00 C ATOM 276 CD LYS A 19 1.807 13.779 -4.369 1.00 0.00 C ATOM 277 CE LYS A 19 1.337 15.026 -3.560 1.00 0.00 C ATOM 278 NZ LYS A 19 2.469 15.729 -2.852 1.00 0.00 N ATOM 0 H LYS A 19 2.085 8.483 -5.146 1.00 0.00 H new ATOM 0 HA LYS A 19 2.284 10.098 -2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.623 11.399 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.216 11.422 -5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.964 12.264 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.584 12.763 -2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.766 13.990 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.096 13.573 -5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.847 15.727 -4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.593 14.717 -2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.131 16.637 -2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.812 15.135 -2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.245 15.901 -3.523 1.00 0.00 H new ATOM 292 N CYS A 20 -0.402 10.037 -3.303 1.00 0.00 N ATOM 293 CA CYS A 20 -1.724 9.684 -3.863 1.00 0.00 C ATOM 294 C CYS A 20 -2.009 10.932 -4.693 1.00 0.00 C ATOM 295 O CYS A 20 -1.823 12.040 -4.216 1.00 0.00 O ATOM 296 CB CYS A 20 -2.655 9.445 -2.704 1.00 0.00 C ATOM 297 SG CYS A 20 -3.679 7.984 -3.009 1.00 0.00 S ATOM 0 H CYS A 20 -0.371 10.481 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.813 8.783 -4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.079 9.309 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.291 10.318 -2.554 1.00 0.00 H new ATOM 302 N ILE A 21 -2.437 10.713 -5.910 1.00 0.00 N ATOM 303 CA ILE A 21 -2.737 11.843 -6.834 1.00 0.00 C ATOM 304 C ILE A 21 -4.226 12.112 -6.993 1.00 0.00 C ATOM 305 O ILE A 21 -5.041 11.214 -7.040 1.00 0.00 O ATOM 306 CB ILE A 21 -2.046 11.473 -8.169 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.548 11.075 -7.883 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.113 12.648 -9.173 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.170 12.098 -7.095 1.00 0.00 C ATOM 0 H ILE A 21 -2.593 9.786 -6.306 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.357 12.784 -6.436 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.568 10.627 -8.616 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.524 10.126 -7.348 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.030 10.920 -8.829 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.620 12.361 -10.102 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.155 12.894 -9.376 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.611 13.518 -8.749 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.197 11.773 -6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.173 13.042 -7.640 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.329 12.235 -6.136 1.00 0.00 H new ATOM 321 N TYR A 22 -4.514 13.380 -7.088 1.00 0.00 N ATOM 322 CA TYR A 22 -5.903 13.889 -7.236 1.00 0.00 C ATOM 323 C TYR A 22 -6.021 14.674 -8.559 1.00 0.00 C ATOM 324 O TYR A 22 -5.034 14.917 -9.225 1.00 0.00 O ATOM 325 CB TYR A 22 -6.182 14.805 -6.023 1.00 0.00 C ATOM 326 CG TYR A 22 -5.581 14.222 -4.720 1.00 0.00 C ATOM 327 CD1 TYR A 22 -4.229 14.366 -4.481 1.00 0.00 C ATOM 328 CD2 TYR A 22 -6.339 13.545 -3.783 1.00 0.00 C ATOM 329 CE1 TYR A 22 -3.653 13.849 -3.345 1.00 0.00 C ATOM 330 CE2 TYR A 22 -5.758 13.027 -2.641 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.411 13.176 -2.411 1.00 0.00 C ATOM 332 OH TYR A 22 -3.827 12.671 -1.266 1.00 0.00 O ATOM 0 H TYR A 22 -3.808 14.116 -7.068 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.628 13.076 -7.265 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.762 15.793 -6.208 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.258 14.934 -5.903 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.615 14.892 -5.197 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.399 13.419 -3.946 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.592 13.972 -3.182 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.368 12.500 -1.922 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.395 12.872 -0.493 1.00 0.00 H new ATOM 342 N ALA A 23 -7.225 15.047 -8.894 1.00 0.00 N ATOM 343 CA ALA A 23 -7.487 15.816 -10.144 1.00 0.00 C ATOM 344 C ALA A 23 -8.537 16.877 -9.799 1.00 0.00 C ATOM 345 O ALA A 23 -9.186 16.764 -8.779 1.00 0.00 O ATOM 346 CB ALA A 23 -8.018 14.860 -11.216 1.00 0.00 C ATOM 0 H ALA A 23 -8.058 14.846 -8.341 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.583 16.289 -10.528 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.212 15.415 -12.134 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.278 14.084 -11.411 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.943 14.400 -10.867 1.00 0.00 H new ATOM 352 N TRP A 24 -8.666 17.858 -10.654 1.00 0.00 N ATOM 353 CA TRP A 24 -9.646 18.987 -10.480 1.00 0.00 C ATOM 354 C TRP A 24 -10.709 18.849 -9.352 1.00 0.00 C ATOM 355 O TRP A 24 -10.697 19.582 -8.386 1.00 0.00 O ATOM 356 CB TRP A 24 -10.342 19.203 -11.890 1.00 0.00 C ATOM 357 CG TRP A 24 -11.799 19.650 -11.708 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.924 19.005 -12.154 1.00 0.00 C ATOM 359 CD2 TRP A 24 -12.258 20.748 -11.022 1.00 0.00 C ATOM 360 NE1 TRP A 24 -14.011 19.626 -11.786 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.645 20.680 -11.103 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.650 21.797 -10.333 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.421 21.659 -10.491 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.428 22.775 -9.723 1.00 0.00 C ATOM 365 CH2 TRP A 24 -13.816 22.706 -9.801 1.00 0.00 C ATOM 0 H TRP A 24 -8.109 17.930 -11.505 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.070 19.847 -10.138 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -9.794 19.952 -12.461 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.309 18.277 -12.464 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.912 18.096 -12.737 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.969 19.342 -11.993 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.573 21.850 -10.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.498 21.607 -10.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -11.956 23.587 -9.190 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.423 23.463 -9.327 1.00 0.00 H new ATOM 376 N TYR A 25 -11.584 17.896 -9.519 1.00 0.00 N ATOM 377 CA TYR A 25 -12.691 17.623 -8.540 1.00 0.00 C ATOM 378 C TYR A 25 -12.222 17.084 -7.174 1.00 0.00 C ATOM 379 O TYR A 25 -13.024 16.589 -6.411 1.00 0.00 O ATOM 380 CB TYR A 25 -13.645 16.615 -9.222 1.00 0.00 C ATOM 381 CG TYR A 25 -12.785 15.420 -9.663 1.00 0.00 C ATOM 382 CD1 TYR A 25 -12.329 14.503 -8.736 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.431 15.266 -10.987 1.00 0.00 C ATOM 384 CE1 TYR A 25 -11.533 13.453 -9.124 1.00 0.00 C ATOM 385 CE2 TYR A 25 -11.634 14.215 -11.374 1.00 0.00 C ATOM 386 CZ TYR A 25 -11.179 13.303 -10.445 1.00 0.00 C ATOM 387 OH TYR A 25 -10.377 12.251 -10.830 1.00 0.00 O ATOM 0 H TYR A 25 -11.582 17.268 -10.323 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.180 18.568 -8.302 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.427 16.295 -8.533 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -14.142 17.071 -10.078 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -12.601 14.613 -7.697 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.782 15.974 -11.723 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.184 12.743 -8.389 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.362 14.103 -12.413 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.224 12.293 -11.797 1.00 0.00 H new ATOM 397 N ASN A 26 -10.948 17.201 -6.928 1.00 0.00 N ATOM 398 CA ASN A 26 -10.256 16.755 -5.676 1.00 0.00 C ATOM 399 C ASN A 26 -11.093 15.886 -4.703 1.00 0.00 C ATOM 400 O ASN A 26 -11.471 16.338 -3.640 1.00 0.00 O ATOM 401 CB ASN A 26 -9.783 18.031 -4.996 1.00 0.00 C ATOM 402 CG ASN A 26 -8.826 17.706 -3.853 1.00 0.00 C ATOM 403 OD1 ASN A 26 -7.675 17.402 -4.084 1.00 0.00 O ATOM 404 ND2 ASN A 26 -9.227 17.742 -2.616 1.00 0.00 N ATOM 0 H ASN A 26 -10.306 17.622 -7.600 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.447 16.081 -5.956 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.286 18.674 -5.722 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.640 18.585 -4.614 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.577 17.517 -1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.191 17.995 -2.400 1.00 0.00 H new ATOM 411 N GLN A 27 -11.349 14.662 -5.092 1.00 0.00 N ATOM 412 CA GLN A 27 -12.155 13.741 -4.219 1.00 0.00 C ATOM 413 C GLN A 27 -11.331 12.617 -3.593 1.00 0.00 C ATOM 414 O GLN A 27 -11.234 12.513 -2.388 1.00 0.00 O ATOM 415 CB GLN A 27 -13.295 13.055 -5.017 1.00 0.00 C ATOM 416 CG GLN A 27 -14.453 14.015 -5.334 1.00 0.00 C ATOM 417 CD GLN A 27 -15.649 13.172 -5.796 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.979 12.171 -5.199 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.351 13.505 -6.837 1.00 0.00 N ATOM 0 H GLN A 27 -11.037 14.257 -5.975 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.545 14.389 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.893 12.656 -5.948 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.675 12.208 -4.446 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -14.716 14.600 -4.453 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.161 14.722 -6.111 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.109 14.340 -7.370 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.145 12.931 -7.122 1.00 0.00 H new ATOM 428 N GLN A 28 -10.768 11.806 -4.446 1.00 0.00 N ATOM 429 CA GLN A 28 -9.938 10.657 -3.984 1.00 0.00 C ATOM 430 C GLN A 28 -8.522 10.811 -4.495 1.00 0.00 C ATOM 431 O GLN A 28 -8.223 11.786 -5.160 1.00 0.00 O ATOM 432 CB GLN A 28 -10.600 9.374 -4.508 1.00 0.00 C ATOM 433 CG GLN A 28 -11.929 9.165 -3.732 1.00 0.00 C ATOM 434 CD GLN A 28 -11.671 8.460 -2.392 1.00 0.00 C ATOM 435 OE1 GLN A 28 -10.638 8.579 -1.765 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.600 7.698 -1.901 1.00 0.00 N ATOM 0 H GLN A 28 -10.849 11.892 -5.459 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.881 10.616 -2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.793 9.455 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.938 8.519 -4.367 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.408 10.128 -3.555 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.618 8.572 -4.334 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.479 7.577 -2.404 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.451 7.220 -1.012 1.00 0.00 H new ATOM 445 N GLY A 29 -7.703 9.842 -4.182 1.00 0.00 N ATOM 446 CA GLY A 29 -6.273 9.905 -4.630 1.00 0.00 C ATOM 447 C GLY A 29 -5.960 8.795 -5.627 1.00 0.00 C ATOM 448 O GLY A 29 -6.847 8.279 -6.274 1.00 0.00 O ATOM 0 H GLY A 29 -7.955 9.015 -3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.074 10.875 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.614 9.818 -3.766 1.00 0.00 H new ATOM 452 N SER A 30 -4.704 8.454 -5.741 1.00 0.00 N ATOM 453 CA SER A 30 -4.263 7.368 -6.681 1.00 0.00 C ATOM 454 C SER A 30 -2.795 7.057 -6.548 1.00 0.00 C ATOM 455 O SER A 30 -1.985 7.936 -6.346 1.00 0.00 O ATOM 456 CB SER A 30 -4.592 7.780 -8.121 1.00 0.00 C ATOM 457 OG SER A 30 -4.059 9.086 -8.227 1.00 0.00 O ATOM 0 H SER A 30 -3.946 8.888 -5.214 1.00 0.00 H new ATOM 0 HA SER A 30 -4.804 6.458 -6.420 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.139 7.103 -8.845 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.666 7.770 -8.305 1.00 0.00 H new ATOM 0 HG SER A 30 -4.724 9.737 -7.919 1.00 0.00 H new ATOM 463 N CYS A 31 -2.483 5.795 -6.680 1.00 0.00 N ATOM 464 CA CYS A 31 -1.068 5.354 -6.562 1.00 0.00 C ATOM 465 C CYS A 31 -0.341 5.839 -7.822 1.00 0.00 C ATOM 466 O CYS A 31 -0.158 5.103 -8.776 1.00 0.00 O ATOM 467 CB CYS A 31 -1.100 3.816 -6.421 1.00 0.00 C ATOM 468 SG CYS A 31 0.293 3.055 -5.561 1.00 0.00 S ATOM 0 H CYS A 31 -3.153 5.049 -6.865 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.538 5.761 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.015 3.541 -5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.162 3.383 -7.420 1.00 0.00 H new ATOM 473 N GLN A 32 0.045 7.088 -7.774 1.00 0.00 N ATOM 474 CA GLN A 32 0.751 7.711 -8.916 1.00 0.00 C ATOM 475 C GLN A 32 1.933 8.390 -8.281 1.00 0.00 C ATOM 476 O GLN A 32 1.817 9.104 -7.305 1.00 0.00 O ATOM 477 CB GLN A 32 -0.305 8.590 -9.605 1.00 0.00 C ATOM 478 CG GLN A 32 0.291 9.405 -10.775 1.00 0.00 C ATOM 479 CD GLN A 32 0.298 8.554 -12.043 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.189 7.772 -12.308 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.710 8.685 -12.851 1.00 0.00 N ATOM 0 H GLN A 32 -0.105 7.706 -6.976 1.00 0.00 H new ATOM 0 HA GLN A 32 1.151 7.074 -9.705 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.113 7.960 -9.977 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.742 9.271 -8.875 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.295 10.310 -10.936 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.305 9.721 -10.532 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.459 9.341 -12.630 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.753 8.132 -13.707 1.00 0.00 H new ATOM 490 N THR A 33 3.072 8.142 -8.866 1.00 0.00 N ATOM 491 CA THR A 33 4.283 8.749 -8.299 1.00 0.00 C ATOM 492 C THR A 33 4.813 9.922 -9.113 1.00 0.00 C ATOM 493 O THR A 33 5.884 9.928 -9.685 1.00 0.00 O ATOM 494 CB THR A 33 5.277 7.601 -8.143 1.00 0.00 C ATOM 495 OG1 THR A 33 6.348 8.154 -7.396 1.00 0.00 O ATOM 496 CG2 THR A 33 5.877 6.964 -9.336 1.00 0.00 C ATOM 0 H THR A 33 3.205 7.558 -9.692 1.00 0.00 H new ATOM 0 HA THR A 33 4.077 9.214 -7.335 1.00 0.00 H new ATOM 0 HB THR A 33 4.695 6.789 -7.707 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.871 8.753 -7.969 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.556 6.171 -9.022 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.088 6.541 -9.958 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.430 7.710 -9.907 1.00 0.00 H new ATOM 504 N THR A 34 3.980 10.925 -9.131 1.00 0.00 N ATOM 505 CA THR A 34 4.318 12.170 -9.874 1.00 0.00 C ATOM 506 C THR A 34 4.007 13.409 -9.081 1.00 0.00 C ATOM 507 O THR A 34 3.382 13.346 -8.042 1.00 0.00 O ATOM 508 CB THR A 34 3.543 12.133 -11.198 1.00 0.00 C ATOM 509 OG1 THR A 34 3.968 13.280 -11.923 1.00 0.00 O ATOM 510 CG2 THR A 34 2.057 12.360 -10.905 1.00 0.00 C ATOM 0 H THR A 34 3.075 10.935 -8.660 1.00 0.00 H new ATOM 0 HA THR A 34 5.391 12.212 -10.061 1.00 0.00 H new ATOM 0 HB THR A 34 3.703 11.191 -11.722 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.930 13.217 -12.101 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.494 12.336 -11.838 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.693 11.575 -10.242 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.925 13.330 -10.426 1.00 0.00 H new ATOM 518 N ILE A 35 4.499 14.473 -9.661 1.00 0.00 N ATOM 519 CA ILE A 35 4.411 15.882 -9.182 1.00 0.00 C ATOM 520 C ILE A 35 5.463 15.974 -8.066 1.00 0.00 C ATOM 521 O ILE A 35 6.327 16.825 -8.060 1.00 0.00 O ATOM 522 CB ILE A 35 2.921 16.171 -8.698 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.520 17.617 -9.100 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.713 16.032 -7.180 1.00 0.00 C ATOM 525 CD1 ILE A 35 2.357 17.711 -10.639 1.00 0.00 C ATOM 0 H ILE A 35 5.011 14.404 -10.541 1.00 0.00 H new ATOM 0 HA ILE A 35 4.616 16.636 -9.942 1.00 0.00 H new ATOM 0 HB ILE A 35 2.301 15.417 -9.183 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.587 17.895 -8.609 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.280 18.322 -8.762 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.673 16.245 -6.934 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.958 15.016 -6.871 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.361 16.736 -6.658 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.076 18.728 -10.914 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.300 17.452 -11.121 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.581 17.019 -10.966 1.00 0.00 H new ATOM 537 N THR A 36 5.342 15.064 -7.141 1.00 0.00 N ATOM 538 CA THR A 36 6.284 14.999 -5.982 1.00 0.00 C ATOM 539 C THR A 36 6.460 13.528 -5.614 1.00 0.00 C ATOM 540 O THR A 36 6.781 13.200 -4.490 1.00 0.00 O ATOM 541 CB THR A 36 5.718 15.802 -4.747 1.00 0.00 C ATOM 542 OG1 THR A 36 4.348 15.438 -4.607 1.00 0.00 O ATOM 543 CG2 THR A 36 5.693 17.319 -4.997 1.00 0.00 C ATOM 0 H THR A 36 4.616 14.347 -7.137 1.00 0.00 H new ATOM 0 HA THR A 36 7.239 15.449 -6.254 1.00 0.00 H new ATOM 0 HB THR A 36 6.348 15.576 -3.886 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.276 14.651 -4.028 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.295 17.826 -4.118 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.705 17.672 -5.193 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.060 17.536 -5.858 1.00 0.00 H new ATOM 551 N GLY A 37 6.273 12.664 -6.578 1.00 0.00 N ATOM 552 CA GLY A 37 6.420 11.199 -6.301 1.00 0.00 C ATOM 553 C GLY A 37 7.865 10.835 -6.541 1.00 0.00 C ATOM 554 O GLY A 37 8.195 9.954 -7.309 1.00 0.00 O ATOM 0 H GLY A 37 6.027 12.904 -7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.133 10.972 -5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.765 10.618 -6.951 1.00 0.00 H new ATOM 558 N LEU A 38 8.671 11.577 -5.844 1.00 0.00 N ATOM 559 CA LEU A 38 10.142 11.400 -5.920 1.00 0.00 C ATOM 560 C LEU A 38 10.737 12.021 -4.666 1.00 0.00 C ATOM 561 O LEU A 38 11.612 11.463 -4.035 1.00 0.00 O ATOM 562 CB LEU A 38 10.618 12.086 -7.219 1.00 0.00 C ATOM 563 CG LEU A 38 12.169 12.009 -7.391 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.513 12.262 -8.876 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.891 13.112 -6.570 1.00 0.00 C ATOM 0 H LEU A 38 8.365 12.315 -5.210 1.00 0.00 H new ATOM 0 HA LEU A 38 10.455 10.357 -5.957 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.135 11.615 -8.075 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.306 13.130 -7.212 1.00 0.00 H new ATOM 0 HG LEU A 38 12.494 11.027 -7.048 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.593 12.212 -9.013 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.033 11.504 -9.495 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.156 13.249 -9.169 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.968 13.027 -6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.556 14.093 -6.906 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.656 12.991 -5.513 1.00 0.00 H new ATOM 577 N PHE A 39 10.238 13.175 -4.299 1.00 0.00 N ATOM 578 CA PHE A 39 10.765 13.869 -3.077 1.00 0.00 C ATOM 579 C PHE A 39 10.131 13.219 -1.839 1.00 0.00 C ATOM 580 O PHE A 39 9.764 13.884 -0.890 1.00 0.00 O ATOM 581 CB PHE A 39 10.374 15.364 -3.122 1.00 0.00 C ATOM 582 CG PHE A 39 10.618 15.960 -4.518 1.00 0.00 C ATOM 583 CD1 PHE A 39 11.889 16.090 -5.045 1.00 0.00 C ATOM 584 CD2 PHE A 39 9.535 16.369 -5.273 1.00 0.00 C ATOM 585 CE1 PHE A 39 12.070 16.621 -6.307 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.711 16.899 -6.534 1.00 0.00 C ATOM 587 CZ PHE A 39 10.982 17.025 -7.051 1.00 0.00 C ATOM 0 H PHE A 39 9.491 13.667 -4.789 1.00 0.00 H new ATOM 0 HA PHE A 39 11.851 13.782 -3.038 1.00 0.00 H new ATOM 0 HB2 PHE A 39 9.323 15.476 -2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 39 10.952 15.916 -2.382 1.00 0.00 H new ATOM 0 HD1 PHE A 39 12.745 15.775 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 39 8.538 16.272 -4.870 1.00 0.00 H new ATOM 0 HE1 PHE A 39 13.066 16.720 -6.712 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.856 17.214 -7.114 1.00 0.00 H new ATOM 0 HZ PHE A 39 11.126 17.440 -8.038 1.00 0.00 H new ATOM 597 N LYS A 40 10.029 11.921 -1.884 1.00 0.00 N ATOM 598 CA LYS A 40 9.438 11.163 -0.766 1.00 0.00 C ATOM 599 C LYS A 40 10.360 9.991 -0.464 1.00 0.00 C ATOM 600 O LYS A 40 10.212 8.933 -1.042 1.00 0.00 O ATOM 601 CB LYS A 40 8.002 10.661 -1.155 1.00 0.00 C ATOM 602 CG LYS A 40 7.588 9.636 -0.067 1.00 0.00 C ATOM 603 CD LYS A 40 6.080 9.324 0.011 1.00 0.00 C ATOM 604 CE LYS A 40 5.948 8.106 0.960 1.00 0.00 C ATOM 605 NZ LYS A 40 6.689 8.395 2.234 1.00 0.00 N ATOM 0 H LYS A 40 10.339 11.348 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 40 9.337 11.793 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.297 11.492 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.006 10.199 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.125 8.705 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.915 10.010 0.903 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.523 10.179 0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.676 9.096 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.898 7.907 1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.352 7.213 0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.285 7.828 3.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.693 8.152 2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.603 9.406 2.464 1.00 0.00 H new ATOM 619 N LYS A 41 11.304 10.194 0.407 1.00 0.00 N ATOM 620 CA LYS A 41 12.208 9.055 0.729 1.00 0.00 C ATOM 621 C LYS A 41 11.263 7.969 1.303 1.00 0.00 C ATOM 622 O LYS A 41 10.431 8.275 2.144 1.00 0.00 O ATOM 623 CB LYS A 41 13.245 9.561 1.763 1.00 0.00 C ATOM 624 CG LYS A 41 12.510 10.150 3.004 1.00 0.00 C ATOM 625 CD LYS A 41 13.476 11.002 3.837 1.00 0.00 C ATOM 626 CE LYS A 41 12.697 11.589 5.031 1.00 0.00 C ATOM 627 NZ LYS A 41 13.609 12.437 5.856 1.00 0.00 N ATOM 0 H LYS A 41 11.488 11.069 0.898 1.00 0.00 H new ATOM 0 HA LYS A 41 12.770 8.654 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.896 8.742 2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 41 13.881 10.322 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.664 10.757 2.681 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.107 9.342 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.310 10.395 4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.898 11.802 3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.856 12.183 4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.283 10.785 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.082 12.832 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.397 11.857 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.984 13.213 5.273 1.00 0.00 H new ATOM 641 N CYS A 42 11.404 6.764 0.832 1.00 0.00 N ATOM 642 CA CYS A 42 10.560 5.624 1.298 1.00 0.00 C ATOM 643 C CYS A 42 11.550 4.465 1.538 1.00 0.00 C ATOM 644 O CYS A 42 12.668 4.600 1.053 1.00 0.00 O ATOM 645 CB CYS A 42 9.534 5.243 0.196 1.00 0.00 C ATOM 646 SG CYS A 42 8.020 4.377 0.676 1.00 0.00 S ATOM 647 OXT CYS A 42 11.131 3.519 2.182 1.00 0.00 O ATOM 0 H CYS A 42 12.090 6.512 0.121 1.00 0.00 H new ATOM 0 HA CYS A 42 9.993 5.866 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.242 6.161 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.051 4.623 -0.536 1.00 0.00 H new TER 652 CYS A 42