USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 402 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 29 GLN : amide:sc= 0.259 K(o=0.48,f=-1.6) USER MOD Set 1.2: A 30 THR OG1 : rot -57:sc= 0.223 USER MOD Set 2.1: A 22 ASN : amide:sc= -6.24! K(o=-7.9!,f=-1.3) USER MOD Set 2.2: A 24 LYS NZ :NH3+ -137:sc= -1.69! (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -134:sc= -6.12! (180deg=-7.29!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00252 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 150:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= -0.175 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc=-0.00672 USER MOD Single : A 41 ASN : amide:sc= -3.75 K(o=-3.7,f=-5.8!) USER MOD Single : A 42 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.34!) USER MOD Single : A 44 LYS NZ :NH3+ -139:sc= -1.55 (180deg=-2.43!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0972 USER MOD Single : A 50 MET CE :methyl 173:sc= 0 (180deg=-0.0549) USER MOD Single : A 52 THR OG1 : rot 171:sc= 0.669 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.888 7.511 5.325 1.00 0.00 N ATOM 2 CA ASP A 1 -3.640 6.483 6.348 1.00 0.00 C ATOM 3 C ASP A 1 -4.772 5.462 6.358 1.00 0.00 C ATOM 4 O ASP A 1 -5.786 5.613 7.051 1.00 0.00 O ATOM 5 CB ASP A 1 -3.421 7.163 7.718 1.00 0.00 C ATOM 6 CG ASP A 1 -4.559 8.085 8.170 1.00 0.00 C ATOM 7 OD1 ASP A 1 -5.558 8.228 7.428 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.444 8.664 9.272 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.018 7.675 4.779 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.643 7.190 4.686 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.179 8.397 5.786 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.731 5.929 6.114 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.278 6.389 8.473 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.498 7.742 7.677 1.00 0.00 H new ATOM 15 N PHE A 2 -4.548 4.407 5.559 1.00 0.00 N ATOM 16 CA PHE A 2 -5.442 3.272 5.371 1.00 0.00 C ATOM 17 C PHE A 2 -6.916 3.674 5.261 1.00 0.00 C ATOM 18 O PHE A 2 -7.795 3.058 5.873 1.00 0.00 O ATOM 19 CB PHE A 2 -5.211 2.225 6.450 1.00 0.00 C ATOM 20 CG PHE A 2 -3.784 1.988 6.854 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.934 3.010 7.277 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.308 0.703 6.812 1.00 0.00 C ATOM 23 CE1 PHE A 2 -1.636 2.729 7.648 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.026 0.418 7.172 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.179 1.427 7.593 1.00 0.00 C ATOM 0 H PHE A 2 -3.696 4.326 5.004 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.194 2.828 4.407 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.773 2.518 7.337 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.630 1.280 6.105 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.295 4.027 7.314 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.960 -0.095 6.489 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.981 3.522 7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.669 -0.600 7.129 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.163 1.197 7.878 1.00 0.00 H new ATOM 35 N CYS A 3 -7.166 4.723 4.457 1.00 0.00 N ATOM 36 CA CYS A 3 -8.518 5.235 4.228 1.00 0.00 C ATOM 37 C CYS A 3 -8.569 6.156 3.002 1.00 0.00 C ATOM 38 O CYS A 3 -9.439 5.989 2.150 1.00 0.00 O ATOM 39 CB CYS A 3 -9.048 5.945 5.482 1.00 0.00 C ATOM 40 SG CYS A 3 -10.784 5.575 5.927 1.00 0.00 S ATOM 0 H CYS A 3 -6.439 5.232 3.954 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.168 4.385 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.411 5.678 6.325 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.950 7.021 5.337 1.00 0.00 H new ATOM 45 N LEU A 4 -7.629 7.118 2.898 1.00 0.00 N ATOM 46 CA LEU A 4 -7.587 8.035 1.747 1.00 0.00 C ATOM 47 C LEU A 4 -6.158 8.451 1.398 1.00 0.00 C ATOM 48 O LEU A 4 -5.842 8.742 0.240 1.00 0.00 O ATOM 49 CB LEU A 4 -8.461 9.277 1.993 1.00 0.00 C ATOM 50 CG LEU A 4 -8.232 10.031 3.311 1.00 0.00 C ATOM 51 CD1 LEU A 4 -7.280 11.198 3.104 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.563 10.510 3.868 1.00 0.00 C ATOM 0 H LEU A 4 -6.897 7.277 3.591 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.991 7.489 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.301 9.974 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.506 8.971 1.953 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.775 9.352 4.031 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.131 11.719 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.322 10.826 2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.703 11.887 2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.395 11.044 4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.039 11.177 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.210 9.653 4.051 1.00 0.00 H new ATOM 64 N GLU A 5 -5.329 8.485 2.429 1.00 0.00 N ATOM 65 CA GLU A 5 -3.937 8.867 2.339 1.00 0.00 C ATOM 66 C GLU A 5 -2.928 7.693 2.555 1.00 0.00 C ATOM 67 O GLU A 5 -1.718 7.949 2.573 1.00 0.00 O ATOM 68 CB GLU A 5 -3.720 9.941 3.391 1.00 0.00 C ATOM 69 CG GLU A 5 -3.843 11.360 2.859 1.00 0.00 C ATOM 70 CD GLU A 5 -3.619 12.413 3.929 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.410 12.461 4.897 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.650 13.190 3.801 1.00 0.00 O ATOM 0 H GLU A 5 -5.618 8.240 3.376 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.739 9.217 1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.444 9.801 4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.730 9.812 3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.120 11.506 2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.834 11.495 2.425 1.00 0.00 H new ATOM 79 N PRO A 6 -3.368 6.387 2.742 1.00 0.00 N ATOM 80 CA PRO A 6 -2.448 5.240 2.972 1.00 0.00 C ATOM 81 C PRO A 6 -1.301 5.061 1.959 1.00 0.00 C ATOM 82 O PRO A 6 -0.212 4.652 2.372 1.00 0.00 O ATOM 83 CB PRO A 6 -3.343 4.004 2.892 1.00 0.00 C ATOM 84 CG PRO A 6 -4.646 4.476 2.359 1.00 0.00 C ATOM 85 CD PRO A 6 -4.765 5.906 2.774 1.00 0.00 C ATOM 0 HA PRO A 6 -1.943 5.410 3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.906 3.247 2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.466 3.547 3.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.682 4.380 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.469 3.884 2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.401 6.471 2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.201 6.001 3.769 1.00 0.00 H new ATOM 93 N PRO A 7 -1.504 5.308 0.622 1.00 0.00 N ATOM 94 CA PRO A 7 -0.440 5.104 -0.363 1.00 0.00 C ATOM 95 C PRO A 7 0.728 6.082 -0.201 1.00 0.00 C ATOM 96 O PRO A 7 0.825 7.111 -0.882 1.00 0.00 O ATOM 97 CB PRO A 7 -1.142 5.220 -1.721 1.00 0.00 C ATOM 98 CG PRO A 7 -2.412 5.946 -1.470 1.00 0.00 C ATOM 99 CD PRO A 7 -2.759 5.756 -0.021 1.00 0.00 C ATOM 0 HA PRO A 7 0.040 4.133 -0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.520 5.759 -2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.334 4.235 -2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.301 7.005 -1.702 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.207 5.561 -2.109 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.119 6.684 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.550 5.016 0.101 1.00 0.00 H new ATOM 107 N TYR A 8 1.616 5.711 0.732 1.00 0.00 N ATOM 108 CA TYR A 8 2.809 6.472 1.060 1.00 0.00 C ATOM 109 C TYR A 8 3.934 6.163 0.073 1.00 0.00 C ATOM 110 O TYR A 8 4.271 4.996 -0.146 1.00 0.00 O ATOM 111 CB TYR A 8 3.251 6.152 2.498 1.00 0.00 C ATOM 112 CG TYR A 8 2.558 6.984 3.570 1.00 0.00 C ATOM 113 CD1 TYR A 8 1.212 6.801 3.894 1.00 0.00 C ATOM 114 CD2 TYR A 8 3.267 7.955 4.268 1.00 0.00 C ATOM 115 CE1 TYR A 8 0.604 7.561 4.875 1.00 0.00 C ATOM 116 CE2 TYR A 8 2.663 8.717 5.249 1.00 0.00 C ATOM 117 CZ TYR A 8 1.332 8.518 5.548 1.00 0.00 C ATOM 118 OH TYR A 8 0.729 9.276 6.525 1.00 0.00 O ATOM 0 H TYR A 8 1.515 4.859 1.283 1.00 0.00 H new ATOM 0 HA TYR A 8 2.579 7.535 0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.063 5.097 2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.327 6.304 2.577 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.637 6.053 3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.310 8.117 4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.438 7.405 5.113 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.231 9.466 5.780 1.00 0.00 H new ATOM 0 HH TYR A 8 1.381 9.903 6.902 1.00 0.00 H new ATOM 128 N THR A 9 4.495 7.218 -0.530 1.00 0.00 N ATOM 129 CA THR A 9 5.569 7.068 -1.511 1.00 0.00 C ATOM 130 C THR A 9 6.947 7.221 -0.864 1.00 0.00 C ATOM 131 O THR A 9 7.781 8.038 -1.280 1.00 0.00 O ATOM 132 CB THR A 9 5.378 8.036 -2.685 1.00 0.00 C ATOM 133 OG1 THR A 9 5.043 9.336 -2.230 1.00 0.00 O ATOM 134 CG2 THR A 9 4.308 7.581 -3.654 1.00 0.00 C ATOM 0 H THR A 9 4.221 8.184 -0.354 1.00 0.00 H new ATOM 0 HA THR A 9 5.518 6.055 -1.910 1.00 0.00 H new ATOM 0 HB THR A 9 6.335 8.053 -3.207 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.929 9.932 -2.999 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.218 8.306 -4.463 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.580 6.609 -4.066 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.355 7.500 -3.132 1.00 0.00 H new ATOM 142 N GLY A 10 7.174 6.377 0.140 1.00 0.00 N ATOM 143 CA GLY A 10 8.440 6.335 0.852 1.00 0.00 C ATOM 144 C GLY A 10 9.010 4.926 0.796 1.00 0.00 C ATOM 145 O GLY A 10 9.001 4.225 1.813 1.00 0.00 O ATOM 0 H GLY A 10 6.484 5.706 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.142 7.040 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.296 6.639 1.889 1.00 0.00 H new ATOM 149 N PRO A 11 9.475 4.454 -0.401 1.00 0.00 N ATOM 150 CA PRO A 11 9.996 3.094 -0.578 1.00 0.00 C ATOM 151 C PRO A 11 11.433 2.904 -0.106 1.00 0.00 C ATOM 152 O PRO A 11 12.214 3.856 -0.027 1.00 0.00 O ATOM 153 CB PRO A 11 9.902 2.854 -2.094 1.00 0.00 C ATOM 154 CG PRO A 11 9.273 4.080 -2.678 1.00 0.00 C ATOM 155 CD PRO A 11 9.492 5.179 -1.686 1.00 0.00 C ATOM 0 HA PRO A 11 9.423 2.391 0.027 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.890 2.683 -2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.303 1.969 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.724 4.328 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.209 3.924 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 11 10.440 5.692 -1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.708 5.934 -1.737 1.00 0.00 H new ATOM 163 N CYS A 12 11.751 1.644 0.197 1.00 0.00 N ATOM 164 CA CYS A 12 13.072 1.235 0.659 1.00 0.00 C ATOM 165 C CYS A 12 13.522 -0.044 -0.070 1.00 0.00 C ATOM 166 O CYS A 12 14.579 -0.609 0.236 1.00 0.00 O ATOM 167 CB CYS A 12 13.034 1.009 2.178 1.00 0.00 C ATOM 168 SG CYS A 12 12.370 2.429 3.112 1.00 0.00 S ATOM 0 H CYS A 12 11.088 0.872 0.126 1.00 0.00 H new ATOM 0 HA CYS A 12 13.792 2.022 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.427 0.129 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.043 0.793 2.530 1.00 0.00 H new ATOM 173 N ARG A 13 12.702 -0.487 -1.040 1.00 0.00 N ATOM 174 CA ARG A 13 12.977 -1.683 -1.825 1.00 0.00 C ATOM 175 C ARG A 13 12.911 -1.371 -3.338 1.00 0.00 C ATOM 176 O ARG A 13 13.954 -1.209 -3.977 1.00 0.00 O ATOM 177 CB ARG A 13 12.002 -2.815 -1.408 1.00 0.00 C ATOM 178 CG ARG A 13 12.283 -4.178 -2.043 1.00 0.00 C ATOM 179 CD ARG A 13 11.400 -4.428 -3.266 1.00 0.00 C ATOM 180 NE ARG A 13 10.019 -4.830 -2.915 1.00 0.00 N ATOM 181 CZ ARG A 13 9.671 -6.022 -2.393 1.00 0.00 C ATOM 182 NH1 ARG A 13 10.589 -6.949 -2.124 1.00 0.00 N ATOM 183 NH2 ARG A 13 8.396 -6.281 -2.142 1.00 0.00 N ATOM 0 H ARG A 13 11.832 -0.019 -1.294 1.00 0.00 H new ATOM 0 HA ARG A 13 13.991 -2.028 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.036 -2.922 -0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.987 -2.513 -1.666 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.332 -4.234 -2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.115 -4.964 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.365 -3.523 -3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.853 -5.206 -3.880 1.00 0.00 H new ATOM 0 HE ARG A 13 9.274 -4.153 -3.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.574 -6.762 -2.313 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.307 -7.846 -1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.684 -5.579 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.127 -7.182 -1.747 1.00 0.00 H new ATOM 197 N ALA A 14 11.685 -1.293 -3.901 1.00 0.00 N ATOM 198 CA ALA A 14 11.484 -1.006 -5.325 1.00 0.00 C ATOM 199 C ALA A 14 10.124 -0.318 -5.571 1.00 0.00 C ATOM 200 O ALA A 14 9.838 0.715 -4.960 1.00 0.00 O ATOM 201 CB ALA A 14 11.630 -2.288 -6.156 1.00 0.00 C ATOM 0 H ALA A 14 10.818 -1.427 -3.380 1.00 0.00 H new ATOM 0 HA ALA A 14 12.257 -0.308 -5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.478 -2.057 -7.210 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.629 -2.701 -6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.887 -3.017 -5.833 1.00 0.00 H new ATOM 207 N ALA A 15 9.290 -0.899 -6.461 1.00 0.00 N ATOM 208 CA ALA A 15 7.970 -0.364 -6.790 1.00 0.00 C ATOM 209 C ALA A 15 7.010 -1.504 -7.123 1.00 0.00 C ATOM 210 O ALA A 15 7.198 -2.218 -8.115 1.00 0.00 O ATOM 211 CB ALA A 15 8.050 0.631 -7.947 1.00 0.00 C ATOM 0 H ALA A 15 9.523 -1.753 -6.967 1.00 0.00 H new ATOM 0 HA ALA A 15 7.591 0.171 -5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.053 1.012 -8.169 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.702 1.460 -7.670 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.452 0.132 -8.829 1.00 0.00 H new ATOM 217 N ILE A 16 6.004 -1.690 -6.263 1.00 0.00 N ATOM 218 CA ILE A 16 5.024 -2.767 -6.423 1.00 0.00 C ATOM 219 C ILE A 16 3.593 -2.201 -6.323 1.00 0.00 C ATOM 220 O ILE A 16 3.373 -1.181 -5.658 1.00 0.00 O ATOM 221 CB ILE A 16 5.255 -3.878 -5.342 1.00 0.00 C ATOM 222 CG1 ILE A 16 6.740 -4.275 -5.241 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.423 -5.129 -5.613 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.519 -3.468 -4.222 1.00 0.00 C ATOM 0 H ILE A 16 5.847 -1.104 -5.443 1.00 0.00 H new ATOM 0 HA ILE A 16 5.151 -3.216 -7.408 1.00 0.00 H new ATOM 0 HB ILE A 16 4.934 -3.443 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.808 -5.332 -4.983 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.206 -4.155 -6.219 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.617 -5.870 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.364 -4.870 -5.610 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.693 -5.542 -6.585 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.556 -3.804 -4.207 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.483 -2.412 -4.490 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.079 -3.607 -3.235 1.00 0.00 H new ATOM 236 N ILE A 17 2.634 -2.866 -7.000 1.00 0.00 N ATOM 237 CA ILE A 17 1.222 -2.440 -7.025 1.00 0.00 C ATOM 238 C ILE A 17 0.247 -3.514 -6.518 1.00 0.00 C ATOM 239 O ILE A 17 0.507 -4.716 -6.555 1.00 0.00 O ATOM 240 CB ILE A 17 0.844 -2.022 -8.485 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.521 -1.326 -8.592 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.898 -3.199 -9.465 1.00 0.00 C ATOM 243 CD1 ILE A 17 -0.438 0.176 -8.498 1.00 0.00 C ATOM 0 H ILE A 17 2.817 -3.710 -7.542 1.00 0.00 H new ATOM 0 HA ILE A 17 1.127 -1.598 -6.340 1.00 0.00 H new ATOM 0 HB ILE A 17 1.607 -1.296 -8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.985 -1.598 -9.540 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.172 -1.696 -7.800 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.627 -2.854 -10.463 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.907 -3.610 -9.485 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.198 -3.971 -9.145 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.438 0.602 -8.581 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.003 0.457 -7.539 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.187 0.557 -9.306 1.00 0.00 H new ATOM 255 N ARG A 18 -0.894 -2.978 -6.095 1.00 0.00 N ATOM 256 CA ARG A 18 -2.080 -3.693 -5.579 1.00 0.00 C ATOM 257 C ARG A 18 -3.129 -2.628 -5.215 1.00 0.00 C ATOM 258 O ARG A 18 -3.130 -1.580 -5.843 1.00 0.00 O ATOM 259 CB ARG A 18 -1.779 -4.648 -4.404 1.00 0.00 C ATOM 260 CG ARG A 18 -1.441 -6.071 -4.835 1.00 0.00 C ATOM 261 CD ARG A 18 -0.823 -6.886 -3.697 1.00 0.00 C ATOM 262 NE ARG A 18 -1.763 -7.163 -2.594 1.00 0.00 N ATOM 263 CZ ARG A 18 -2.727 -8.099 -2.615 1.00 0.00 C ATOM 264 NH1 ARG A 18 -2.899 -8.886 -3.676 1.00 0.00 N ATOM 265 NH2 ARG A 18 -3.519 -8.249 -1.562 1.00 0.00 N ATOM 0 H ARG A 18 -1.034 -1.968 -6.100 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.457 -4.360 -6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.946 -4.246 -3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.643 -4.675 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.346 -6.567 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.748 -6.040 -5.676 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.455 -7.831 -4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.039 -6.349 -3.303 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.674 -6.599 -1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.294 -8.784 -4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.636 -9.591 -3.674 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.395 -7.656 -0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.252 -8.958 -1.572 1.00 0.00 H new ATOM 279 N TYR A 19 -4.038 -2.886 -4.261 1.00 0.00 N ATOM 280 CA TYR A 19 -5.096 -1.919 -3.934 1.00 0.00 C ATOM 281 C TYR A 19 -4.898 -1.141 -2.636 1.00 0.00 C ATOM 282 O TYR A 19 -4.456 -1.684 -1.604 1.00 0.00 O ATOM 283 CB TYR A 19 -6.460 -2.644 -3.885 1.00 0.00 C ATOM 284 CG TYR A 19 -6.962 -3.259 -5.198 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.138 -3.413 -6.316 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.280 -3.696 -5.305 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.609 -3.976 -7.486 1.00 0.00 C ATOM 288 CE2 TYR A 19 -8.758 -4.262 -6.472 1.00 0.00 C ATOM 289 CZ TYR A 19 -7.919 -4.399 -7.559 1.00 0.00 C ATOM 290 OH TYR A 19 -8.393 -4.962 -8.722 1.00 0.00 O ATOM 0 H TYR A 19 -4.062 -3.744 -3.710 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.056 -1.175 -4.730 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.397 -3.437 -3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.209 -1.935 -3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.110 -3.085 -6.264 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.942 -3.590 -4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.955 -4.084 -8.339 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.783 -4.595 -6.533 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.335 -5.207 -8.607 1.00 0.00 H new ATOM 300 N PHE A 20 -5.298 0.148 -2.737 1.00 0.00 N ATOM 301 CA PHE A 20 -5.279 1.118 -1.646 1.00 0.00 C ATOM 302 C PHE A 20 -6.706 1.689 -1.500 1.00 0.00 C ATOM 303 O PHE A 20 -7.546 1.419 -2.353 1.00 0.00 O ATOM 304 CB PHE A 20 -4.188 2.175 -1.943 1.00 0.00 C ATOM 305 CG PHE A 20 -4.554 3.512 -2.524 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.344 4.405 -1.827 1.00 0.00 C ATOM 307 CD2 PHE A 20 -4.046 3.883 -3.749 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.631 5.649 -2.348 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.327 5.123 -4.282 1.00 0.00 C ATOM 310 CZ PHE A 20 -5.123 6.009 -3.580 1.00 0.00 C ATOM 0 H PHE A 20 -5.651 0.541 -3.610 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.015 0.676 -0.685 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.662 2.365 -1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.472 1.715 -2.624 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.742 4.126 -0.863 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.421 3.195 -4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.251 6.339 -1.794 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.926 5.402 -5.245 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.347 6.981 -3.995 1.00 0.00 H new ATOM 320 N TYR A 21 -7.000 2.457 -0.442 1.00 0.00 N ATOM 321 CA TYR A 21 -8.343 3.016 -0.284 1.00 0.00 C ATOM 322 C TYR A 21 -8.339 4.522 -0.606 1.00 0.00 C ATOM 323 O TYR A 21 -7.821 5.333 0.172 1.00 0.00 O ATOM 324 CB TYR A 21 -8.877 2.781 1.134 1.00 0.00 C ATOM 325 CG TYR A 21 -10.389 2.685 1.186 1.00 0.00 C ATOM 326 CD1 TYR A 21 -11.024 1.481 0.936 1.00 0.00 C ATOM 327 CD2 TYR A 21 -11.176 3.789 1.473 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.401 1.373 0.971 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.555 3.693 1.512 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.162 2.483 1.262 1.00 0.00 C ATOM 331 OH TYR A 21 -14.534 2.383 1.298 1.00 0.00 O ATOM 0 H TYR A 21 -6.342 2.699 0.299 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.003 2.505 -0.985 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.446 1.862 1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.547 3.594 1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.431 0.608 0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.704 4.740 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.877 0.424 0.771 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -13.153 4.563 1.738 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.893 3.034 1.937 1.00 0.00 H new ATOM 341 N ASN A 22 -8.927 4.880 -1.754 1.00 0.00 N ATOM 342 CA ASN A 22 -9.013 6.278 -2.194 1.00 0.00 C ATOM 343 C ASN A 22 -10.436 6.790 -1.919 1.00 0.00 C ATOM 344 O ASN A 22 -11.210 7.043 -2.845 1.00 0.00 O ATOM 345 CB ASN A 22 -8.643 6.389 -3.683 1.00 0.00 C ATOM 346 CG ASN A 22 -8.486 7.819 -4.204 1.00 0.00 C ATOM 347 OD1 ASN A 22 -8.298 8.029 -5.403 1.00 0.00 O ATOM 348 ND2 ASN A 22 -8.546 8.804 -3.315 1.00 0.00 N ATOM 0 H ASN A 22 -9.353 4.215 -2.399 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.305 6.896 -1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.709 5.852 -3.851 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.410 5.886 -4.271 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.435 9.772 -3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.703 8.593 -2.330 1.00 0.00 H new ATOM 355 N ALA A 23 -10.772 6.882 -0.619 1.00 0.00 N ATOM 356 CA ALA A 23 -12.107 7.282 -0.122 1.00 0.00 C ATOM 357 C ALA A 23 -12.546 8.704 -0.513 1.00 0.00 C ATOM 358 O ALA A 23 -13.116 9.448 0.297 1.00 0.00 O ATOM 359 CB ALA A 23 -12.148 7.106 1.392 1.00 0.00 C ATOM 0 H ALA A 23 -10.113 6.677 0.132 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.826 6.626 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.129 7.399 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.961 6.062 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.383 7.732 1.852 1.00 0.00 H new ATOM 365 N LYS A 24 -12.287 9.060 -1.767 1.00 0.00 N ATOM 366 CA LYS A 24 -12.647 10.364 -2.311 1.00 0.00 C ATOM 367 C LYS A 24 -12.906 10.290 -3.831 1.00 0.00 C ATOM 368 O LYS A 24 -13.734 11.039 -4.355 1.00 0.00 O ATOM 369 CB LYS A 24 -11.562 11.393 -1.907 1.00 0.00 C ATOM 370 CG LYS A 24 -11.114 12.403 -2.972 1.00 0.00 C ATOM 371 CD LYS A 24 -9.962 11.868 -3.826 1.00 0.00 C ATOM 372 CE LYS A 24 -8.632 11.874 -3.074 1.00 0.00 C ATOM 373 NZ LYS A 24 -7.496 11.472 -3.949 1.00 0.00 N ATOM 0 H LYS A 24 -11.820 8.449 -2.437 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.592 10.701 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.932 11.952 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.682 10.842 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -11.958 12.648 -3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.805 13.328 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.191 10.852 -4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.870 12.473 -4.728 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.446 12.871 -2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.693 11.195 -2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.873 10.820 -3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.863 10.998 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.957 12.317 -4.229 1.00 0.00 H new ATOM 387 N ALA A 25 -12.204 9.378 -4.517 1.00 0.00 N ATOM 388 CA ALA A 25 -12.357 9.188 -5.963 1.00 0.00 C ATOM 389 C ALA A 25 -13.329 8.047 -6.254 1.00 0.00 C ATOM 390 O ALA A 25 -14.441 8.265 -6.744 1.00 0.00 O ATOM 391 CB ALA A 25 -10.998 8.923 -6.598 1.00 0.00 C ATOM 0 H ALA A 25 -11.519 8.756 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.771 10.098 -6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.119 8.783 -7.672 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.339 9.772 -6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.562 8.024 -6.162 1.00 0.00 H new ATOM 397 N GLY A 26 -12.887 6.844 -5.917 1.00 0.00 N ATOM 398 CA GLY A 26 -13.679 5.636 -6.092 1.00 0.00 C ATOM 399 C GLY A 26 -13.627 4.772 -4.847 1.00 0.00 C ATOM 400 O GLY A 26 -14.168 3.664 -4.813 1.00 0.00 O ATOM 0 H GLY A 26 -11.965 6.678 -5.513 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.713 5.902 -6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.306 5.072 -6.947 1.00 0.00 H new ATOM 404 N LEU A 27 -12.955 5.321 -3.818 1.00 0.00 N ATOM 405 CA LEU A 27 -12.754 4.701 -2.493 1.00 0.00 C ATOM 406 C LEU A 27 -11.731 3.564 -2.501 1.00 0.00 C ATOM 407 O LEU A 27 -11.061 3.335 -1.498 1.00 0.00 O ATOM 408 CB LEU A 27 -14.075 4.312 -1.823 1.00 0.00 C ATOM 409 CG LEU A 27 -14.933 5.520 -1.411 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.885 5.919 -2.532 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.701 5.220 -0.132 1.00 0.00 C ATOM 0 H LEU A 27 -12.521 6.241 -3.888 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.311 5.477 -1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.649 3.685 -2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.862 3.710 -0.940 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.266 6.361 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.481 6.775 -2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.311 6.184 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.545 5.083 -2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.302 6.087 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.354 4.362 -0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.998 4.996 0.670 1.00 0.00 H new ATOM 423 N CYS A 28 -11.577 2.898 -3.637 1.00 0.00 N ATOM 424 CA CYS A 28 -10.603 1.837 -3.788 1.00 0.00 C ATOM 425 C CYS A 28 -9.704 2.142 -4.974 1.00 0.00 C ATOM 426 O CYS A 28 -10.180 2.399 -6.085 1.00 0.00 O ATOM 427 CB CYS A 28 -11.304 0.508 -3.956 1.00 0.00 C ATOM 428 SG CYS A 28 -12.050 -0.148 -2.427 1.00 0.00 S ATOM 0 H CYS A 28 -12.126 3.081 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.984 1.775 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.084 0.615 -4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.589 -0.220 -4.339 1.00 0.00 H new ATOM 433 N GLN A 29 -8.403 2.170 -4.698 1.00 0.00 N ATOM 434 CA GLN A 29 -7.392 2.509 -5.686 1.00 0.00 C ATOM 435 C GLN A 29 -6.245 1.474 -5.748 1.00 0.00 C ATOM 436 O GLN A 29 -6.478 0.282 -5.528 1.00 0.00 O ATOM 437 CB GLN A 29 -6.915 3.931 -5.389 1.00 0.00 C ATOM 438 CG GLN A 29 -7.083 4.910 -6.544 1.00 0.00 C ATOM 439 CD GLN A 29 -6.108 4.676 -7.688 1.00 0.00 C ATOM 440 OE1 GLN A 29 -6.105 3.613 -8.311 1.00 0.00 O ATOM 441 NE2 GLN A 29 -5.273 5.670 -7.967 1.00 0.00 N ATOM 0 H GLN A 29 -8.022 1.956 -3.776 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.822 2.476 -6.687 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.461 4.311 -4.526 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.862 3.896 -5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.102 4.838 -6.925 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.954 5.926 -6.170 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.309 6.534 -7.426 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.595 5.570 -8.723 1.00 0.00 H new ATOM 450 N THR A 30 -5.022 1.926 -6.107 1.00 0.00 N ATOM 451 CA THR A 30 -3.849 1.024 -6.283 1.00 0.00 C ATOM 452 C THR A 30 -2.490 1.703 -6.010 1.00 0.00 C ATOM 453 O THR A 30 -2.388 2.930 -6.085 1.00 0.00 O ATOM 454 CB THR A 30 -3.823 0.482 -7.732 1.00 0.00 C ATOM 455 OG1 THR A 30 -3.958 1.538 -8.667 1.00 0.00 O ATOM 456 CG2 THR A 30 -4.895 -0.545 -8.039 1.00 0.00 C ATOM 0 H THR A 30 -4.816 2.910 -6.282 1.00 0.00 H new ATOM 0 HA THR A 30 -3.975 0.228 -5.549 1.00 0.00 H new ATOM 0 HB THR A 30 -2.855 -0.012 -7.820 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.785 2.032 -8.485 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.802 -0.870 -9.075 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.776 -1.403 -7.378 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.879 -0.101 -7.885 1.00 0.00 H new ATOM 464 N PHE A 31 -1.437 0.860 -5.732 1.00 0.00 N ATOM 465 CA PHE A 31 -0.020 1.319 -5.476 1.00 0.00 C ATOM 466 C PHE A 31 0.779 0.310 -4.614 1.00 0.00 C ATOM 467 O PHE A 31 1.983 0.480 -4.418 1.00 0.00 O ATOM 468 CB PHE A 31 0.006 2.649 -4.660 1.00 0.00 C ATOM 469 CG PHE A 31 -0.044 2.394 -3.166 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.168 1.827 -2.599 1.00 0.00 C ATOM 471 CD2 PHE A 31 1.053 2.647 -2.352 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.216 1.514 -1.265 1.00 0.00 C ATOM 473 CE2 PHE A 31 1.010 2.347 -1.001 1.00 0.00 C ATOM 474 CZ PHE A 31 -0.128 1.776 -0.456 1.00 0.00 C ATOM 0 H PHE A 31 -1.545 -0.153 -5.679 1.00 0.00 H new ATOM 0 HA PHE A 31 0.421 1.431 -6.467 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.910 3.207 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.841 3.271 -4.951 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.028 1.626 -3.220 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.946 3.081 -2.776 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.104 1.063 -0.847 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.863 2.558 -0.373 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.164 1.537 0.597 1.00 0.00 H new ATOM 484 N VAL A 32 0.028 -0.604 -3.983 1.00 0.00 N ATOM 485 CA VAL A 32 0.500 -1.564 -2.942 1.00 0.00 C ATOM 486 C VAL A 32 1.605 -0.994 -2.042 1.00 0.00 C ATOM 487 O VAL A 32 1.352 -0.703 -0.870 1.00 0.00 O ATOM 488 CB VAL A 32 0.827 -3.031 -3.402 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.263 -3.266 -3.841 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.490 -4.000 -2.278 1.00 0.00 C ATOM 0 H VAL A 32 -0.967 -0.709 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.404 -1.684 -2.345 1.00 0.00 H new ATOM 0 HB VAL A 32 0.213 -3.200 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.387 -4.307 -4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.496 -2.617 -4.685 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.937 -3.043 -3.014 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.716 -5.018 -2.595 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.082 -3.755 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.570 -3.922 -2.036 1.00 0.00 H new ATOM 500 N TYR A 33 2.822 -0.888 -2.591 1.00 0.00 N ATOM 501 CA TYR A 33 3.991 -0.416 -1.851 1.00 0.00 C ATOM 502 C TYR A 33 5.266 -0.478 -2.693 1.00 0.00 C ATOM 503 O TYR A 33 5.410 -1.347 -3.557 1.00 0.00 O ATOM 504 CB TYR A 33 4.090 -1.282 -0.585 1.00 0.00 C ATOM 505 CG TYR A 33 5.274 -2.171 -0.422 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.338 -3.379 -1.081 1.00 0.00 C ATOM 507 CD2 TYR A 33 6.274 -1.832 0.433 1.00 0.00 C ATOM 508 CE1 TYR A 33 6.401 -4.232 -0.889 1.00 0.00 C ATOM 509 CE2 TYR A 33 7.327 -2.667 0.647 1.00 0.00 C ATOM 510 CZ TYR A 33 7.399 -3.872 -0.016 1.00 0.00 C ATOM 511 OH TYR A 33 8.464 -4.716 0.203 1.00 0.00 O ATOM 0 H TYR A 33 3.020 -1.128 -3.562 1.00 0.00 H new ATOM 0 HA TYR A 33 3.879 0.635 -1.586 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.055 -0.615 0.276 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.198 -1.907 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.544 -3.660 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.233 -0.885 0.951 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.450 -5.172 -1.418 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.108 -2.384 1.338 1.00 0.00 H new ATOM 0 HH TYR A 33 9.078 -4.307 0.848 1.00 0.00 H new ATOM 521 N GLY A 34 6.192 0.443 -2.401 1.00 0.00 N ATOM 522 CA GLY A 34 7.462 0.488 -3.092 1.00 0.00 C ATOM 523 C GLY A 34 8.533 -0.276 -2.334 1.00 0.00 C ATOM 524 O GLY A 34 9.164 -1.183 -2.882 1.00 0.00 O ATOM 0 H GLY A 34 6.074 1.163 -1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.350 0.066 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.773 1.525 -3.218 1.00 0.00 H new ATOM 528 N GLY A 35 8.714 0.093 -1.062 1.00 0.00 N ATOM 529 CA GLY A 35 9.696 -0.555 -0.203 1.00 0.00 C ATOM 530 C GLY A 35 9.395 -0.344 1.271 1.00 0.00 C ATOM 531 O GLY A 35 8.346 0.212 1.615 1.00 0.00 O ATOM 0 H GLY A 35 8.189 0.840 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.717 -1.623 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.688 -0.165 -0.429 1.00 0.00 H new ATOM 535 N CYS A 36 10.319 -0.798 2.147 1.00 0.00 N ATOM 536 CA CYS A 36 10.186 -0.676 3.619 1.00 0.00 C ATOM 537 C CYS A 36 9.103 -1.627 4.193 1.00 0.00 C ATOM 538 O CYS A 36 8.844 -2.678 3.600 1.00 0.00 O ATOM 539 CB CYS A 36 9.959 0.791 4.021 1.00 0.00 C ATOM 540 SG CYS A 36 11.442 1.595 4.717 1.00 0.00 S ATOM 0 H CYS A 36 11.180 -1.260 1.854 1.00 0.00 H new ATOM 0 HA CYS A 36 11.126 -0.997 4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.628 1.352 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.153 0.838 4.753 1.00 0.00 H new ATOM 545 N ARG A 37 8.501 -1.281 5.363 1.00 0.00 N ATOM 546 CA ARG A 37 7.488 -2.135 6.022 1.00 0.00 C ATOM 547 C ARG A 37 6.133 -2.168 5.290 1.00 0.00 C ATOM 548 O ARG A 37 5.080 -2.407 5.897 1.00 0.00 O ATOM 549 CB ARG A 37 7.339 -1.738 7.515 1.00 0.00 C ATOM 550 CG ARG A 37 6.428 -0.543 7.803 1.00 0.00 C ATOM 551 CD ARG A 37 7.205 0.692 8.229 1.00 0.00 C ATOM 552 NE ARG A 37 7.931 1.307 7.118 1.00 0.00 N ATOM 553 CZ ARG A 37 8.550 2.497 7.184 1.00 0.00 C ATOM 554 NH1 ARG A 37 8.565 3.202 8.314 1.00 0.00 N ATOM 555 NH2 ARG A 37 9.159 2.984 6.114 1.00 0.00 N ATOM 0 H ARG A 37 8.703 -0.416 5.865 1.00 0.00 H new ATOM 0 HA ARG A 37 7.856 -3.160 5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.959 -2.600 8.064 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.330 -1.519 7.913 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.845 -0.312 6.912 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.720 -0.811 8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.517 1.421 8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.911 0.421 9.014 1.00 0.00 H new ATOM 0 HE ARG A 37 7.970 0.798 6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.101 2.840 9.147 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.040 4.104 8.346 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.157 2.456 5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.630 3.888 6.162 1.00 0.00 H new ATOM 569 N ALA A 38 6.186 -1.960 3.969 1.00 0.00 N ATOM 570 CA ALA A 38 5.006 -1.979 3.078 1.00 0.00 C ATOM 571 C ALA A 38 3.854 -1.059 3.557 1.00 0.00 C ATOM 572 O ALA A 38 2.723 -1.160 3.066 1.00 0.00 O ATOM 573 CB ALA A 38 4.505 -3.414 2.905 1.00 0.00 C ATOM 0 H ALA A 38 7.059 -1.771 3.476 1.00 0.00 H new ATOM 0 HA ALA A 38 5.334 -1.580 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.636 -3.419 2.247 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.295 -4.025 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.227 -3.822 3.877 1.00 0.00 H new ATOM 579 N LYS A 39 4.161 -0.168 4.535 1.00 0.00 N ATOM 580 CA LYS A 39 3.208 0.780 5.146 1.00 0.00 C ATOM 581 C LYS A 39 1.871 0.098 5.525 1.00 0.00 C ATOM 582 O LYS A 39 0.820 0.741 5.574 1.00 0.00 O ATOM 583 CB LYS A 39 3.019 1.994 4.216 1.00 0.00 C ATOM 584 CG LYS A 39 2.368 3.225 4.858 1.00 0.00 C ATOM 585 CD LYS A 39 3.312 3.942 5.820 1.00 0.00 C ATOM 586 CE LYS A 39 2.630 5.116 6.502 1.00 0.00 C ATOM 587 NZ LYS A 39 3.545 5.821 7.443 1.00 0.00 N ATOM 0 H LYS A 39 5.100 -0.091 4.925 1.00 0.00 H new ATOM 0 HA LYS A 39 3.624 1.139 6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.994 2.284 3.824 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.411 1.686 3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.054 3.917 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.469 2.920 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.667 3.239 6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.188 4.295 5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.275 5.818 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.754 4.761 7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.041 6.615 7.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.864 5.159 8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.369 6.182 6.921 1.00 0.00 H new ATOM 601 N SER A 40 1.954 -1.223 5.812 1.00 0.00 N ATOM 602 CA SER A 40 0.801 -2.074 6.211 1.00 0.00 C ATOM 603 C SER A 40 -0.319 -2.145 5.139 1.00 0.00 C ATOM 604 O SER A 40 -0.692 -3.253 4.741 1.00 0.00 O ATOM 605 CB SER A 40 0.252 -1.660 7.583 1.00 0.00 C ATOM 606 OG SER A 40 -0.759 -2.547 8.031 1.00 0.00 O ATOM 0 H SER A 40 2.834 -1.737 5.773 1.00 0.00 H new ATOM 0 HA SER A 40 1.189 -3.089 6.294 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.065 -1.638 8.309 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.151 -0.649 7.524 1.00 0.00 H new ATOM 0 HG SER A 40 -1.085 -2.255 8.908 1.00 0.00 H new ATOM 612 N ASN A 41 -0.833 -0.978 4.647 1.00 0.00 N ATOM 613 CA ASN A 41 -1.873 -0.948 3.592 1.00 0.00 C ATOM 614 C ASN A 41 -1.358 -1.757 2.402 1.00 0.00 C ATOM 615 O ASN A 41 -0.330 -1.413 1.808 1.00 0.00 O ATOM 616 CB ASN A 41 -2.205 0.511 3.182 1.00 0.00 C ATOM 617 CG ASN A 41 -3.150 0.635 1.977 1.00 0.00 C ATOM 618 OD1 ASN A 41 -2.830 0.186 0.877 1.00 0.00 O ATOM 619 ND2 ASN A 41 -4.313 1.250 2.177 1.00 0.00 N ATOM 0 H ASN A 41 -0.541 -0.055 4.967 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.799 -1.387 3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.654 1.021 4.034 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.275 1.031 2.953 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.971 1.361 1.405 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.547 1.611 3.102 1.00 0.00 H new ATOM 626 N ASN A 42 -2.036 -2.871 2.117 1.00 0.00 N ATOM 627 CA ASN A 42 -1.617 -3.787 1.067 1.00 0.00 C ATOM 628 C ASN A 42 -2.743 -4.792 0.836 1.00 0.00 C ATOM 629 O ASN A 42 -2.758 -5.877 1.432 1.00 0.00 O ATOM 630 CB ASN A 42 -0.286 -4.455 1.531 1.00 0.00 C ATOM 631 CG ASN A 42 0.210 -5.620 0.676 1.00 0.00 C ATOM 632 OD1 ASN A 42 -0.510 -6.585 0.424 1.00 0.00 O ATOM 633 ND2 ASN A 42 1.467 -5.541 0.253 1.00 0.00 N ATOM 0 H ASN A 42 -2.884 -3.157 2.606 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.429 -3.287 0.117 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.491 -3.691 1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.417 -4.810 2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.867 -6.298 -0.302 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.032 -4.724 0.483 1.00 0.00 H new ATOM 640 N PHE A 43 -3.707 -4.412 -0.010 1.00 0.00 N ATOM 641 CA PHE A 43 -4.841 -5.275 -0.286 1.00 0.00 C ATOM 642 C PHE A 43 -5.122 -5.364 -1.784 1.00 0.00 C ATOM 643 O PHE A 43 -4.336 -4.855 -2.577 1.00 0.00 O ATOM 644 CB PHE A 43 -6.072 -4.833 0.519 1.00 0.00 C ATOM 645 CG PHE A 43 -6.302 -3.351 0.632 1.00 0.00 C ATOM 646 CD1 PHE A 43 -6.980 -2.663 -0.359 1.00 0.00 C ATOM 647 CD2 PHE A 43 -5.866 -2.657 1.750 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.213 -1.309 -0.241 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.099 -1.303 1.874 1.00 0.00 C ATOM 650 CZ PHE A 43 -6.772 -0.627 0.878 1.00 0.00 C ATOM 0 H PHE A 43 -3.718 -3.521 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.591 -6.284 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.956 -5.282 0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.987 -5.243 1.525 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.330 -3.192 -1.233 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.338 -3.182 2.532 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.740 -0.781 -1.022 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.755 -0.773 2.750 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.954 0.433 0.972 1.00 0.00 H new ATOM 660 N LYS A 44 -6.219 -6.047 -2.183 1.00 0.00 N ATOM 661 CA LYS A 44 -6.538 -6.206 -3.622 1.00 0.00 C ATOM 662 C LYS A 44 -7.998 -6.640 -3.889 1.00 0.00 C ATOM 663 O LYS A 44 -8.288 -7.222 -4.944 1.00 0.00 O ATOM 664 CB LYS A 44 -5.569 -7.210 -4.270 1.00 0.00 C ATOM 665 CG LYS A 44 -5.358 -7.005 -5.774 1.00 0.00 C ATOM 666 CD LYS A 44 -4.395 -8.033 -6.377 1.00 0.00 C ATOM 667 CE LYS A 44 -5.085 -9.351 -6.741 1.00 0.00 C ATOM 668 NZ LYS A 44 -5.532 -10.111 -5.539 1.00 0.00 N ATOM 0 H LYS A 44 -6.884 -6.487 -1.547 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.420 -5.220 -4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.604 -7.142 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.945 -8.219 -4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.319 -7.069 -6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.970 -6.002 -5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.933 -7.611 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.592 -8.232 -5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.946 -9.144 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.400 -9.968 -7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.338 -11.123 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.018 -9.770 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.553 -9.970 -5.399 1.00 0.00 H new ATOM 682 N SER A 45 -8.924 -6.346 -2.963 1.00 0.00 N ATOM 683 CA SER A 45 -10.343 -6.707 -3.156 1.00 0.00 C ATOM 684 C SER A 45 -11.278 -5.795 -2.355 1.00 0.00 C ATOM 685 O SER A 45 -10.817 -4.927 -1.615 1.00 0.00 O ATOM 686 CB SER A 45 -10.594 -8.180 -2.787 1.00 0.00 C ATOM 687 OG SER A 45 -9.801 -9.050 -3.576 1.00 0.00 O ATOM 0 H SER A 45 -8.724 -5.867 -2.085 1.00 0.00 H new ATOM 0 HA SER A 45 -10.565 -6.568 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.370 -8.336 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.648 -8.418 -2.927 1.00 0.00 H new ATOM 0 HG SER A 45 -9.980 -9.979 -3.319 1.00 0.00 H new ATOM 693 N ALA A 46 -12.604 -6.000 -2.525 1.00 0.00 N ATOM 694 CA ALA A 46 -13.635 -5.205 -1.844 1.00 0.00 C ATOM 695 C ALA A 46 -13.672 -5.459 -0.337 1.00 0.00 C ATOM 696 O ALA A 46 -13.688 -4.515 0.456 1.00 0.00 O ATOM 697 CB ALA A 46 -15.000 -5.471 -2.467 1.00 0.00 C ATOM 0 H ALA A 46 -12.982 -6.722 -3.139 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.375 -4.155 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.756 -4.876 -1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.978 -5.198 -3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.244 -6.529 -2.371 1.00 0.00 H new ATOM 703 N GLU A 47 -13.662 -6.741 0.041 1.00 0.00 N ATOM 704 CA GLU A 47 -13.673 -7.159 1.451 1.00 0.00 C ATOM 705 C GLU A 47 -12.395 -6.681 2.157 1.00 0.00 C ATOM 706 O GLU A 47 -12.405 -6.332 3.343 1.00 0.00 O ATOM 707 CB GLU A 47 -13.809 -8.678 1.541 1.00 0.00 C ATOM 708 CG GLU A 47 -14.221 -9.201 2.916 1.00 0.00 C ATOM 709 CD GLU A 47 -14.344 -10.713 2.959 1.00 0.00 C ATOM 710 OE1 GLU A 47 -15.203 -11.264 2.235 1.00 0.00 O ATOM 711 OE2 GLU A 47 -13.581 -11.349 3.716 1.00 0.00 O ATOM 0 H GLU A 47 -13.646 -7.519 -0.619 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.528 -6.705 1.952 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.544 -9.008 0.807 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.857 -9.132 1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.488 -8.880 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.175 -8.756 3.198 1.00 0.00 H new ATOM 718 N ASP A 48 -11.320 -6.646 1.373 1.00 0.00 N ATOM 719 CA ASP A 48 -10.004 -6.198 1.799 1.00 0.00 C ATOM 720 C ASP A 48 -9.986 -4.685 2.007 1.00 0.00 C ATOM 721 O ASP A 48 -9.672 -4.173 3.077 1.00 0.00 O ATOM 722 CB ASP A 48 -9.017 -6.553 0.717 1.00 0.00 C ATOM 723 CG ASP A 48 -8.666 -8.032 0.676 1.00 0.00 C ATOM 724 OD1 ASP A 48 -8.187 -8.559 1.701 1.00 0.00 O ATOM 725 OD2 ASP A 48 -8.863 -8.660 -0.384 1.00 0.00 O ATOM 0 H ASP A 48 -11.345 -6.938 0.396 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.747 -6.680 2.742 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.428 -6.258 -0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.105 -5.975 0.865 1.00 0.00 H new ATOM 730 N CYS A 49 -10.361 -3.996 0.943 1.00 0.00 N ATOM 731 CA CYS A 49 -10.460 -2.542 0.891 1.00 0.00 C ATOM 732 C CYS A 49 -11.366 -2.021 2.024 1.00 0.00 C ATOM 733 O CYS A 49 -11.124 -0.955 2.613 1.00 0.00 O ATOM 734 CB CYS A 49 -11.057 -2.234 -0.471 1.00 0.00 C ATOM 735 SG CYS A 49 -10.468 -0.710 -1.280 1.00 0.00 S ATOM 0 H CYS A 49 -10.614 -4.444 0.062 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.492 -2.058 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.852 -3.075 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.140 -2.169 -0.364 1.00 0.00 H new ATOM 740 N MET A 50 -12.396 -2.829 2.329 1.00 0.00 N ATOM 741 CA MET A 50 -13.366 -2.541 3.379 1.00 0.00 C ATOM 742 C MET A 50 -12.795 -2.763 4.784 1.00 0.00 C ATOM 743 O MET A 50 -12.983 -1.921 5.661 1.00 0.00 O ATOM 744 CB MET A 50 -14.606 -3.392 3.170 1.00 0.00 C ATOM 745 CG MET A 50 -15.579 -2.825 2.145 1.00 0.00 C ATOM 746 SD MET A 50 -17.047 -3.855 1.907 1.00 0.00 S ATOM 747 CE MET A 50 -17.956 -3.560 3.426 1.00 0.00 C ATOM 0 H MET A 50 -12.573 -3.708 1.843 1.00 0.00 H new ATOM 0 HA MET A 50 -13.625 -1.484 3.310 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.301 -4.389 2.854 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.122 -3.504 4.123 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.890 -1.829 2.461 1.00 0.00 H new ATOM 0 HG3 MET A 50 -15.065 -2.711 1.191 1.00 0.00 H new ATOM 0 HE1 MET A 50 -18.936 -4.032 3.361 1.00 0.00 H new ATOM 0 HE2 MET A 50 -17.405 -3.981 4.267 1.00 0.00 H new ATOM 0 HE3 MET A 50 -18.079 -2.487 3.574 1.00 0.00 H new ATOM 757 N ARG A 51 -12.097 -3.894 5.003 1.00 0.00 N ATOM 758 CA ARG A 51 -11.509 -4.194 6.322 1.00 0.00 C ATOM 759 C ARG A 51 -10.488 -3.135 6.766 1.00 0.00 C ATOM 760 O ARG A 51 -10.286 -2.922 7.965 1.00 0.00 O ATOM 761 CB ARG A 51 -10.891 -5.608 6.379 1.00 0.00 C ATOM 762 CG ARG A 51 -9.987 -6.022 5.217 1.00 0.00 C ATOM 763 CD ARG A 51 -8.566 -5.463 5.339 1.00 0.00 C ATOM 764 NE ARG A 51 -7.664 -5.961 4.280 1.00 0.00 N ATOM 765 CZ ARG A 51 -7.033 -7.149 4.302 1.00 0.00 C ATOM 766 NH1 ARG A 51 -7.194 -7.995 5.317 1.00 0.00 N ATOM 767 NH2 ARG A 51 -6.238 -7.487 3.296 1.00 0.00 N ATOM 0 H ARG A 51 -11.928 -4.607 4.293 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.338 -4.165 7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.315 -5.688 7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -11.705 -6.330 6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.941 -7.110 5.169 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -10.428 -5.680 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.603 -4.374 5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.157 -5.730 6.314 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.508 -5.359 3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.804 -7.747 6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.707 -8.891 5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.108 -6.848 2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.757 -8.386 3.306 1.00 0.00 H new ATOM 781 N THR A 52 -9.858 -2.484 5.782 1.00 0.00 N ATOM 782 CA THR A 52 -8.860 -1.448 6.033 1.00 0.00 C ATOM 783 C THR A 52 -9.519 -0.074 6.311 1.00 0.00 C ATOM 784 O THR A 52 -9.185 0.569 7.309 1.00 0.00 O ATOM 785 CB THR A 52 -7.868 -1.359 4.865 1.00 0.00 C ATOM 786 OG1 THR A 52 -7.590 -2.646 4.338 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.526 -0.738 5.238 1.00 0.00 C ATOM 0 H THR A 52 -10.028 -2.663 4.792 1.00 0.00 H new ATOM 0 HA THR A 52 -8.309 -1.729 6.931 1.00 0.00 H new ATOM 0 HB THR A 52 -8.362 -0.717 4.136 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.074 -2.556 3.510 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.881 -0.711 4.360 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.684 0.276 5.604 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.053 -1.335 6.017 1.00 0.00 H new ATOM 795 N CYS A 53 -10.448 0.372 5.432 1.00 0.00 N ATOM 796 CA CYS A 53 -11.125 1.679 5.622 1.00 0.00 C ATOM 797 C CYS A 53 -12.645 1.615 5.388 1.00 0.00 C ATOM 798 O CYS A 53 -13.360 2.566 5.724 1.00 0.00 O ATOM 799 CB CYS A 53 -10.493 2.753 4.714 1.00 0.00 C ATOM 800 SG CYS A 53 -11.475 4.288 4.510 1.00 0.00 S ATOM 0 H CYS A 53 -10.742 -0.141 4.601 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.979 1.951 6.667 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.516 3.018 5.119 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.322 2.318 3.729 1.00 0.00 H new ATOM 805 N GLY A 54 -13.136 0.509 4.817 1.00 0.00 N ATOM 806 CA GLY A 54 -14.571 0.357 4.546 1.00 0.00 C ATOM 807 C GLY A 54 -15.431 0.269 5.803 1.00 0.00 C ATOM 808 O GLY A 54 -16.512 0.864 5.859 1.00 0.00 O ATOM 0 H GLY A 54 -12.566 -0.289 4.535 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.909 1.201 3.945 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.725 -0.542 3.949 1.00 0.00 H new ATOM 812 N GLY A 55 -14.946 -0.475 6.801 1.00 0.00 N ATOM 813 CA GLY A 55 -15.671 -0.637 8.052 1.00 0.00 C ATOM 814 C GLY A 55 -14.755 -0.945 9.220 1.00 0.00 C ATOM 815 O GLY A 55 -14.165 -0.033 9.807 1.00 0.00 O ATOM 0 H GLY A 55 -14.056 -0.971 6.762 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -16.231 0.274 8.264 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -16.399 -1.441 7.944 1.00 0.00 H new ATOM 819 N ALA A 56 -14.640 -2.234 9.551 1.00 0.00 N ATOM 820 CA ALA A 56 -13.793 -2.685 10.654 1.00 0.00 C ATOM 821 C ALA A 56 -12.524 -3.351 10.136 1.00 0.00 C ATOM 822 O ALA A 56 -11.443 -3.092 10.706 1.00 0.00 O ATOM 823 CB ALA A 56 -14.562 -3.640 11.553 1.00 0.00 C ATOM 824 OXT ALA A 56 -12.620 -4.128 9.163 1.00 0.00 O ATOM 0 H ALA A 56 -15.128 -2.987 9.066 1.00 0.00 H new ATOM 0 HA ALA A 56 -13.501 -1.810 11.235 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -13.919 -3.968 12.370 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -15.436 -3.132 11.960 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -14.883 -4.506 10.974 1.00 0.00 H new TER 830 ALA A 56