USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 46 ASN : amide:sc= 1.96 K(o=2.5,f=-3.6!) USER MOD Set 1.2: A 49 ASN : amide:sc= 0.544 K(o=2.5,f=-11!) USER MOD Set 2.1: A 37 GLN :FLIP amide:sc= 0.79 F(o=1,f=1.8) USER MOD Set 2.2: A 43 THR OG1 : rot -106:sc= 0.965 USER MOD Set 3.1: A 21 GLN : amide:sc= 0.694 K(o=1.3,f=-4.4!) USER MOD Set 3.2: A 36 SER OG : rot 180:sc= 0.63 USER MOD Single : A 6 MET CE :methyl 180:sc= -0.645 (180deg=-0.645) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 1.2 (180deg=1.01) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= -0.507 (180deg=-0.886) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 41:sc= 0.226 USER MOD Single : A 32 ASN : amide:sc= -0.243 K(o=-0.24,f=-4.8!) USER MOD Single : A 41 SER OG : rot 179:sc= 1.82 USER MOD Single : A 54 SER OG : rot 82:sc= 0.936 USER MOD Single : A 55 LYS NZ :NH3+ 143:sc= 1.1 (180deg=-0.0401) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 59 CYS SG : rot 180:sc= -0.634 USER MOD Single : A 60 SER OG : rot 84:sc= 1.36 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.712 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 8.276 -0.570 4.541 1.00 1.49 N ATOM 82 CA MET A 6 7.658 -0.652 3.219 1.00 1.55 C ATOM 83 C MET A 6 6.470 0.310 3.123 1.00 1.47 C ATOM 84 O MET A 6 6.254 0.956 2.099 1.00 1.53 O ATOM 85 CB MET A 6 7.189 -2.095 3.024 1.00 1.83 C ATOM 86 CG MET A 6 8.381 -3.027 2.759 1.00 3.13 C ATOM 87 SD MET A 6 8.054 -4.796 2.965 1.00 3.32 S ATOM 88 CE MET A 6 6.883 -5.079 1.627 1.00 2.16 C ATOM 0 HA MET A 6 8.372 -0.371 2.445 1.00 1.55 H new ATOM 0 HB2 MET A 6 6.650 -2.430 3.911 1.00 1.83 H new ATOM 0 HB3 MET A 6 6.490 -2.145 2.189 1.00 1.83 H new ATOM 0 HG2 MET A 6 8.732 -2.857 1.741 1.00 3.13 H new ATOM 0 HG3 MET A 6 9.194 -2.746 3.428 1.00 3.13 H new ATOM 0 HE1 MET A 6 6.584 -6.127 1.621 1.00 2.16 H new ATOM 0 HE2 MET A 6 6.004 -4.452 1.774 1.00 2.16 H new ATOM 0 HE3 MET A 6 7.351 -4.829 0.675 1.00 2.16 H new ATOM 98 N GLY A 7 5.736 0.417 4.229 1.00 1.50 N ATOM 99 CA GLY A 7 4.741 1.436 4.521 1.00 1.51 C ATOM 100 C GLY A 7 5.027 2.789 3.875 1.00 1.44 C ATOM 101 O GLY A 7 4.106 3.410 3.344 1.00 1.37 O ATOM 0 H GLY A 7 5.830 -0.252 4.993 1.00 1.50 H new ATOM 0 HA2 GLY A 7 3.766 1.084 4.185 1.00 1.51 H new ATOM 0 HA3 GLY A 7 4.677 1.567 5.601 1.00 1.51 H new ATOM 105 N GLU A 8 6.282 3.255 3.901 1.00 1.52 N ATOM 106 CA GLU A 8 6.618 4.556 3.333 1.00 1.56 C ATOM 107 C GLU A 8 6.197 4.667 1.865 1.00 1.29 C ATOM 108 O GLU A 8 5.703 5.713 1.450 1.00 1.18 O ATOM 109 CB GLU A 8 8.089 4.929 3.585 1.00 1.98 C ATOM 110 CG GLU A 8 9.131 4.251 2.678 1.00 3.87 C ATOM 111 CD GLU A 8 10.553 4.545 3.148 1.00 4.80 C ATOM 112 OE1 GLU A 8 10.741 5.534 3.891 1.00 4.79 O ATOM 113 OE2 GLU A 8 11.468 3.779 2.777 1.00 6.22 O ATOM 0 H GLU A 8 7.071 2.752 4.306 1.00 1.52 H new ATOM 0 HA GLU A 8 6.031 5.307 3.861 1.00 1.56 H new ATOM 0 HB2 GLU A 8 8.191 6.009 3.476 1.00 1.98 H new ATOM 0 HB3 GLU A 8 8.330 4.689 4.621 1.00 1.98 H new ATOM 0 HG2 GLU A 8 8.964 3.174 2.671 1.00 3.87 H new ATOM 0 HG3 GLU A 8 9.005 4.600 1.653 1.00 3.87 H new ATOM 120 N ARG A 9 6.313 3.580 1.097 1.00 1.36 N ATOM 121 CA ARG A 9 5.830 3.546 -0.277 1.00 1.42 C ATOM 122 C ARG A 9 4.332 3.755 -0.320 1.00 1.02 C ATOM 123 O ARG A 9 3.835 4.567 -1.098 1.00 1.06 O ATOM 124 CB ARG A 9 6.112 2.187 -0.919 1.00 2.03 C ATOM 125 CG ARG A 9 7.593 2.025 -1.205 1.00 1.80 C ATOM 126 CD ARG A 9 8.383 1.193 -0.200 1.00 1.43 C ATOM 127 NE ARG A 9 9.795 1.301 -0.559 1.00 1.88 N ATOM 128 CZ ARG A 9 10.725 1.257 0.392 1.00 2.82 C ATOM 129 NH1 ARG A 9 10.896 0.121 1.067 1.00 3.53 N ATOM 130 NH2 ARG A 9 11.424 2.365 0.626 1.00 4.12 N ATOM 0 H ARG A 9 6.741 2.709 1.411 1.00 1.36 H new ATOM 0 HA ARG A 9 6.347 4.339 -0.817 1.00 1.42 H new ATOM 0 HB2 ARG A 9 5.775 1.390 -0.257 1.00 2.03 H new ATOM 0 HB3 ARG A 9 5.545 2.092 -1.845 1.00 2.03 H new ATOM 0 HG2 ARG A 9 7.705 1.571 -2.190 1.00 1.80 H new ATOM 0 HG3 ARG A 9 8.043 3.016 -1.258 1.00 1.80 H new ATOM 0 HD2 ARG A 9 8.216 1.556 0.814 1.00 1.43 H new ATOM 0 HD3 ARG A 9 8.059 0.152 -0.224 1.00 1.43 H new ATOM 0 HE ARG A 9 10.067 1.410 -1.536 1.00 1.88 H new ATOM 0 HH11 ARG A 9 10.320 -0.692 0.851 1.00 3.53 H new ATOM 0 HH12 ARG A 9 11.603 0.065 1.800 1.00 3.53 H new ATOM 0 HH21 ARG A 9 11.238 3.209 0.084 1.00 4.12 H new ATOM 0 HH22 ARG A 9 12.145 2.370 1.347 1.00 4.12 H new ATOM 144 N ILE A 10 3.621 2.961 0.481 1.00 0.89 N ATOM 145 CA ILE A 10 2.172 2.935 0.483 1.00 0.87 C ATOM 146 C ILE A 10 1.690 4.358 0.754 1.00 0.83 C ATOM 147 O ILE A 10 0.930 4.937 -0.016 1.00 0.94 O ATOM 148 CB ILE A 10 1.653 1.907 1.506 1.00 0.86 C ATOM 149 CG1 ILE A 10 2.271 0.520 1.242 1.00 0.86 C ATOM 150 CG2 ILE A 10 0.119 1.830 1.451 1.00 1.05 C ATOM 151 CD1 ILE A 10 1.819 -0.511 2.276 1.00 1.39 C ATOM 0 H ILE A 10 4.044 2.316 1.148 1.00 0.89 H new ATOM 0 HA ILE A 10 1.775 2.611 -0.479 1.00 0.87 H new ATOM 0 HB ILE A 10 1.951 2.231 2.503 1.00 0.86 H new ATOM 0 HG12 ILE A 10 1.990 0.181 0.245 1.00 0.86 H new ATOM 0 HG13 ILE A 10 3.358 0.598 1.258 1.00 0.86 H new ATOM 0 HG21 ILE A 10 -0.235 1.100 2.179 1.00 1.05 H new ATOM 0 HG22 ILE A 10 -0.303 2.808 1.683 1.00 1.05 H new ATOM 0 HG23 ILE A 10 -0.195 1.528 0.452 1.00 1.05 H new ATOM 0 HD11 ILE A 10 2.277 -1.475 2.053 1.00 1.39 H new ATOM 0 HD12 ILE A 10 2.123 -0.186 3.271 1.00 1.39 H new ATOM 0 HD13 ILE A 10 0.734 -0.609 2.242 1.00 1.39 H new ATOM 163 N ARG A 11 2.234 4.933 1.819 1.00 0.79 N ATOM 164 CA ARG A 11 1.971 6.271 2.304 1.00 0.91 C ATOM 165 C ARG A 11 2.286 7.311 1.223 1.00 0.87 C ATOM 166 O ARG A 11 1.412 8.085 0.828 1.00 0.94 O ATOM 167 CB ARG A 11 2.819 6.363 3.573 1.00 1.29 C ATOM 168 CG ARG A 11 2.628 7.532 4.540 1.00 1.80 C ATOM 169 CD ARG A 11 3.117 6.963 5.881 1.00 2.58 C ATOM 170 NE ARG A 11 3.641 7.959 6.816 1.00 2.93 N ATOM 171 CZ ARG A 11 4.462 7.611 7.820 1.00 3.78 C ATOM 172 NH1 ARG A 11 4.662 6.322 8.126 1.00 3.97 N ATOM 173 NH2 ARG A 11 5.112 8.549 8.512 1.00 5.14 N ATOM 0 H ARG A 11 2.913 4.441 2.400 1.00 0.79 H new ATOM 0 HA ARG A 11 0.926 6.477 2.537 1.00 0.91 H new ATOM 0 HB2 ARG A 11 2.656 5.445 4.138 1.00 1.29 H new ATOM 0 HB3 ARG A 11 3.864 6.366 3.264 1.00 1.29 H new ATOM 0 HG2 ARG A 11 3.208 8.404 4.237 1.00 1.80 H new ATOM 0 HG3 ARG A 11 1.585 7.845 4.592 1.00 1.80 H new ATOM 0 HD2 ARG A 11 2.291 6.436 6.359 1.00 2.58 H new ATOM 0 HD3 ARG A 11 3.895 6.225 5.684 1.00 2.58 H new ATOM 0 HE ARG A 11 3.377 8.938 6.703 1.00 2.93 H new ATOM 0 HH11 ARG A 11 4.188 5.592 7.594 1.00 3.97 H new ATOM 0 HH12 ARG A 11 5.288 6.071 8.891 1.00 3.97 H new ATOM 0 HH21 ARG A 11 4.986 9.534 8.279 1.00 5.14 H new ATOM 0 HH22 ARG A 11 5.735 8.281 9.274 1.00 5.14 H new ATOM 187 N ALA A 12 3.525 7.325 0.723 1.00 0.83 N ATOM 188 CA ALA A 12 3.992 8.287 -0.266 1.00 0.86 C ATOM 189 C ALA A 12 3.152 8.236 -1.543 1.00 0.77 C ATOM 190 O ALA A 12 2.666 9.263 -2.016 1.00 0.88 O ATOM 191 CB ALA A 12 5.471 8.039 -0.580 1.00 0.90 C ATOM 0 H ALA A 12 4.241 6.654 1.003 1.00 0.83 H new ATOM 0 HA ALA A 12 3.881 9.286 0.155 1.00 0.86 H new ATOM 0 HB1 ALA A 12 5.812 8.763 -1.320 1.00 0.90 H new ATOM 0 HB2 ALA A 12 6.059 8.147 0.331 1.00 0.90 H new ATOM 0 HB3 ALA A 12 5.595 7.030 -0.974 1.00 0.90 H new ATOM 197 N ARG A 13 2.990 7.047 -2.119 1.00 0.66 N ATOM 198 CA ARG A 13 2.265 6.874 -3.366 1.00 0.64 C ATOM 199 C ARG A 13 0.775 7.166 -3.151 1.00 0.64 C ATOM 200 O ARG A 13 0.172 7.899 -3.935 1.00 0.73 O ATOM 201 CB ARG A 13 2.560 5.477 -3.924 1.00 0.72 C ATOM 202 CG ARG A 13 1.831 5.137 -5.231 1.00 1.84 C ATOM 203 CD ARG A 13 2.122 6.038 -6.434 1.00 2.00 C ATOM 204 NE ARG A 13 3.549 6.014 -6.768 1.00 1.03 N ATOM 205 CZ ARG A 13 4.105 5.928 -7.988 1.00 1.76 C ATOM 206 NH1 ARG A 13 3.422 5.539 -9.072 1.00 2.66 N ATOM 207 NH2 ARG A 13 5.394 6.256 -8.085 1.00 3.06 N ATOM 0 H ARG A 13 3.359 6.179 -1.731 1.00 0.66 H new ATOM 0 HA ARG A 13 2.598 7.588 -4.119 1.00 0.64 H new ATOM 0 HB2 ARG A 13 3.634 5.387 -4.090 1.00 0.72 H new ATOM 0 HB3 ARG A 13 2.290 4.736 -3.171 1.00 0.72 H new ATOM 0 HG2 ARG A 13 2.083 4.112 -5.504 1.00 1.84 H new ATOM 0 HG3 ARG A 13 0.758 5.162 -5.039 1.00 1.84 H new ATOM 0 HD2 ARG A 13 1.537 5.707 -7.292 1.00 2.00 H new ATOM 0 HD3 ARG A 13 1.813 7.059 -6.213 1.00 2.00 H new ATOM 0 HE ARG A 13 4.196 6.069 -5.982 1.00 1.03 H new ATOM 0 HH11 ARG A 13 2.436 5.292 -8.992 1.00 2.66 H new ATOM 0 HH12 ARG A 13 3.888 5.489 -9.978 1.00 2.66 H new ATOM 0 HH21 ARG A 13 5.908 6.554 -7.256 1.00 3.06 H new ATOM 0 HH22 ARG A 13 5.866 6.209 -8.988 1.00 3.06 H new ATOM 221 N ARG A 14 0.169 6.639 -2.082 1.00 0.63 N ATOM 222 CA ARG A 14 -1.232 6.913 -1.797 1.00 0.65 C ATOM 223 C ARG A 14 -1.482 8.413 -1.646 1.00 0.74 C ATOM 224 O ARG A 14 -2.466 8.910 -2.193 1.00 0.77 O ATOM 225 CB ARG A 14 -1.726 6.150 -0.561 1.00 0.78 C ATOM 226 CG ARG A 14 -3.244 6.342 -0.434 1.00 0.83 C ATOM 227 CD ARG A 14 -3.840 5.607 0.764 1.00 1.11 C ATOM 228 NE ARG A 14 -3.219 6.050 2.010 1.00 1.24 N ATOM 229 CZ ARG A 14 -3.550 7.102 2.764 1.00 2.48 C ATOM 230 NH1 ARG A 14 -4.425 8.008 2.310 1.00 3.65 N ATOM 231 NH2 ARG A 14 -3.003 7.233 3.976 1.00 3.27 N ATOM 0 H ARG A 14 0.627 6.026 -1.408 1.00 0.63 H new ATOM 0 HA ARG A 14 -1.807 6.556 -2.651 1.00 0.65 H new ATOM 0 HB2 ARG A 14 -1.486 5.091 -0.651 1.00 0.78 H new ATOM 0 HB3 ARG A 14 -1.223 6.516 0.334 1.00 0.78 H new ATOM 0 HG2 ARG A 14 -3.464 7.406 -0.347 1.00 0.83 H new ATOM 0 HG3 ARG A 14 -3.727 5.990 -1.346 1.00 0.83 H new ATOM 0 HD2 ARG A 14 -4.915 5.784 0.806 1.00 1.11 H new ATOM 0 HD3 ARG A 14 -3.698 4.533 0.644 1.00 1.11 H new ATOM 0 HE ARG A 14 -2.437 5.487 2.345 1.00 1.24 H new ATOM 0 HH11 ARG A 14 -4.841 7.896 1.386 1.00 3.65 H new ATOM 0 HH12 ARG A 14 -4.675 8.810 2.889 1.00 3.65 H new ATOM 0 HH21 ARG A 14 -2.341 6.535 4.315 1.00 3.27 H new ATOM 0 HH22 ARG A 14 -3.247 8.031 4.562 1.00 3.27 H new ATOM 245 N LYS A 15 -0.639 9.136 -0.896 1.00 0.86 N ATOM 246 CA LYS A 15 -0.845 10.569 -0.697 1.00 1.02 C ATOM 247 C LYS A 15 -0.542 11.366 -1.965 1.00 1.07 C ATOM 248 O LYS A 15 -1.247 12.325 -2.266 1.00 1.18 O ATOM 249 CB LYS A 15 -0.120 11.088 0.551 1.00 1.26 C ATOM 250 CG LYS A 15 1.411 11.128 0.515 1.00 1.99 C ATOM 251 CD LYS A 15 1.978 12.490 0.088 1.00 2.15 C ATOM 252 CE LYS A 15 3.513 12.421 0.060 1.00 3.73 C ATOM 253 NZ LYS A 15 4.134 13.745 -0.157 1.00 4.49 N ATOM 0 H LYS A 15 0.181 8.754 -0.424 1.00 0.86 H new ATOM 0 HA LYS A 15 -1.905 10.726 -0.498 1.00 1.02 H new ATOM 0 HB2 LYS A 15 -0.478 12.098 0.752 1.00 1.26 H new ATOM 0 HB3 LYS A 15 -0.420 10.469 1.396 1.00 1.26 H new ATOM 0 HG2 LYS A 15 1.797 10.876 1.503 1.00 1.99 H new ATOM 0 HG3 LYS A 15 1.771 10.362 -0.172 1.00 1.99 H new ATOM 0 HD2 LYS A 15 1.598 12.761 -0.897 1.00 2.15 H new ATOM 0 HD3 LYS A 15 1.651 13.265 0.781 1.00 2.15 H new ATOM 0 HE2 LYS A 15 3.872 12.004 1.001 1.00 3.73 H new ATOM 0 HE3 LYS A 15 3.829 11.741 -0.731 1.00 3.73 H new ATOM 0 HZ1 LYS A 15 5.169 13.645 -0.168 1.00 4.49 H new ATOM 0 HZ2 LYS A 15 3.814 14.134 -1.067 1.00 4.49 H new ATOM 0 HZ3 LYS A 15 3.856 14.389 0.611 1.00 4.49 H new ATOM 267 N LYS A 16 0.484 10.963 -2.721 1.00 1.07 N ATOM 268 CA LYS A 16 0.746 11.490 -4.063 1.00 1.14 C ATOM 269 C LYS A 16 -0.538 11.427 -4.901 1.00 1.06 C ATOM 270 O LYS A 16 -0.971 12.431 -5.467 1.00 1.20 O ATOM 271 CB LYS A 16 1.888 10.696 -4.727 1.00 1.21 C ATOM 272 CG LYS A 16 2.234 11.105 -6.170 1.00 1.50 C ATOM 273 CD LYS A 16 3.196 12.297 -6.289 1.00 2.68 C ATOM 274 CE LYS A 16 4.561 11.978 -5.658 1.00 3.39 C ATOM 275 NZ LYS A 16 5.655 12.786 -6.229 1.00 4.36 N ATOM 0 H LYS A 16 1.158 10.260 -2.418 1.00 1.07 H new ATOM 0 HA LYS A 16 1.058 12.532 -3.993 1.00 1.14 H new ATOM 0 HB2 LYS A 16 2.783 10.802 -4.114 1.00 1.21 H new ATOM 0 HB3 LYS A 16 1.622 9.639 -4.722 1.00 1.21 H new ATOM 0 HG2 LYS A 16 2.675 10.248 -6.680 1.00 1.50 H new ATOM 0 HG3 LYS A 16 1.310 11.348 -6.695 1.00 1.50 H new ATOM 0 HD2 LYS A 16 3.330 12.556 -7.339 1.00 2.68 H new ATOM 0 HD3 LYS A 16 2.761 13.168 -5.799 1.00 2.68 H new ATOM 0 HE2 LYS A 16 4.509 12.152 -4.583 1.00 3.39 H new ATOM 0 HE3 LYS A 16 4.784 10.920 -5.800 1.00 3.39 H new ATOM 0 HZ1 LYS A 16 6.552 12.531 -5.768 1.00 4.36 H new ATOM 0 HZ2 LYS A 16 5.726 12.602 -7.250 1.00 4.36 H new ATOM 0 HZ3 LYS A 16 5.460 13.795 -6.072 1.00 4.36 H new ATOM 289 N LEU A 17 -1.143 10.240 -4.990 1.00 0.88 N ATOM 290 CA LEU A 17 -2.361 10.034 -5.765 1.00 0.84 C ATOM 291 C LEU A 17 -3.534 10.778 -5.119 1.00 0.84 C ATOM 292 O LEU A 17 -4.348 11.380 -5.820 1.00 1.14 O ATOM 293 CB LEU A 17 -2.637 8.531 -5.901 1.00 0.82 C ATOM 294 CG LEU A 17 -1.559 7.809 -6.730 1.00 0.89 C ATOM 295 CD1 LEU A 17 -1.661 6.297 -6.513 1.00 0.96 C ATOM 296 CD2 LEU A 17 -1.694 8.110 -8.228 1.00 1.02 C ATOM 0 H LEU A 17 -0.800 9.399 -4.527 1.00 0.88 H new ATOM 0 HA LEU A 17 -2.233 10.443 -6.767 1.00 0.84 H new ATOM 0 HB2 LEU A 17 -2.689 8.083 -4.909 1.00 0.82 H new ATOM 0 HB3 LEU A 17 -3.610 8.384 -6.369 1.00 0.82 H new ATOM 0 HG LEU A 17 -0.589 8.175 -6.394 1.00 0.89 H new ATOM 0 HD11 LEU A 17 -0.895 5.792 -7.102 1.00 0.96 H new ATOM 0 HD12 LEU A 17 -1.514 6.070 -5.457 1.00 0.96 H new ATOM 0 HD13 LEU A 17 -2.646 5.950 -6.825 1.00 0.96 H new ATOM 0 HD21 LEU A 17 -0.915 7.581 -8.777 1.00 1.02 H new ATOM 0 HD22 LEU A 17 -2.672 7.780 -8.579 1.00 1.02 H new ATOM 0 HD23 LEU A 17 -1.591 9.182 -8.394 1.00 1.02 H new ATOM 308 N LYS A 18 -3.577 10.779 -3.786 1.00 0.76 N ATOM 309 CA LYS A 18 -4.557 11.388 -2.892 1.00 0.78 C ATOM 310 C LYS A 18 -5.759 10.456 -2.698 1.00 0.70 C ATOM 311 O LYS A 18 -6.912 10.890 -2.753 1.00 0.75 O ATOM 312 CB LYS A 18 -4.959 12.813 -3.322 1.00 0.94 C ATOM 313 CG LYS A 18 -3.739 13.742 -3.436 1.00 1.17 C ATOM 314 CD LYS A 18 -4.053 15.061 -4.158 1.00 1.57 C ATOM 315 CE LYS A 18 -3.719 15.006 -5.659 1.00 1.85 C ATOM 316 NZ LYS A 18 -4.507 13.996 -6.393 1.00 2.87 N ATOM 0 H LYS A 18 -2.849 10.303 -3.253 1.00 0.76 H new ATOM 0 HA LYS A 18 -4.082 11.516 -1.919 1.00 0.78 H new ATOM 0 HB2 LYS A 18 -5.475 12.771 -4.281 1.00 0.94 H new ATOM 0 HB3 LYS A 18 -5.663 13.225 -2.599 1.00 0.94 H new ATOM 0 HG2 LYS A 18 -3.362 13.962 -2.437 1.00 1.17 H new ATOM 0 HG3 LYS A 18 -2.943 13.223 -3.970 1.00 1.17 H new ATOM 0 HD2 LYS A 18 -5.110 15.297 -4.033 1.00 1.57 H new ATOM 0 HD3 LYS A 18 -3.488 15.869 -3.693 1.00 1.57 H new ATOM 0 HE2 LYS A 18 -3.896 15.987 -6.100 1.00 1.85 H new ATOM 0 HE3 LYS A 18 -2.658 14.789 -5.781 1.00 1.85 H new ATOM 0 HZ1 LYS A 18 -4.445 14.183 -7.414 1.00 2.87 H new ATOM 0 HZ2 LYS A 18 -4.130 13.048 -6.191 1.00 2.87 H new ATOM 0 HZ3 LYS A 18 -5.501 14.045 -6.092 1.00 2.87 H new ATOM 330 N ILE A 19 -5.504 9.165 -2.469 1.00 0.67 N ATOM 331 CA ILE A 19 -6.558 8.166 -2.290 1.00 0.68 C ATOM 332 C ILE A 19 -6.801 7.947 -0.788 1.00 0.68 C ATOM 333 O ILE A 19 -5.871 8.009 0.019 1.00 0.70 O ATOM 334 CB ILE A 19 -6.222 6.880 -3.072 1.00 0.72 C ATOM 335 CG1 ILE A 19 -6.071 7.196 -4.573 1.00 0.80 C ATOM 336 CG2 ILE A 19 -7.312 5.815 -2.866 1.00 0.91 C ATOM 337 CD1 ILE A 19 -5.504 6.021 -5.378 1.00 0.94 C ATOM 0 H ILE A 19 -4.560 8.784 -2.403 1.00 0.67 H new ATOM 0 HA ILE A 19 -7.500 8.520 -2.710 1.00 0.68 H new ATOM 0 HB ILE A 19 -5.279 6.486 -2.693 1.00 0.72 H new ATOM 0 HG12 ILE A 19 -7.044 7.473 -4.980 1.00 0.80 H new ATOM 0 HG13 ILE A 19 -5.418 8.060 -4.693 1.00 0.80 H new ATOM 0 HG21 ILE A 19 -7.054 4.917 -3.427 1.00 0.91 H new ATOM 0 HG22 ILE A 19 -7.387 5.572 -1.806 1.00 0.91 H new ATOM 0 HG23 ILE A 19 -8.269 6.200 -3.219 1.00 0.91 H new ATOM 0 HD11 ILE A 19 -5.421 6.305 -6.427 1.00 0.94 H new ATOM 0 HD12 ILE A 19 -4.518 5.759 -4.994 1.00 0.94 H new ATOM 0 HD13 ILE A 19 -6.169 5.162 -5.286 1.00 0.94 H new ATOM 349 N ARG A 20 -8.065 7.745 -0.398 1.00 0.76 N ATOM 350 CA ARG A 20 -8.468 7.570 0.994 1.00 0.81 C ATOM 351 C ARG A 20 -8.384 6.092 1.402 1.00 0.78 C ATOM 352 O ARG A 20 -8.556 5.211 0.559 1.00 0.70 O ATOM 353 CB ARG A 20 -9.899 8.092 1.183 1.00 0.93 C ATOM 354 CG ARG A 20 -10.055 9.603 0.926 1.00 1.69 C ATOM 355 CD ARG A 20 -10.771 9.955 -0.390 1.00 1.93 C ATOM 356 NE ARG A 20 -9.856 10.093 -1.539 1.00 3.39 N ATOM 357 CZ ARG A 20 -10.261 10.261 -2.811 1.00 4.57 C ATOM 358 NH1 ARG A 20 -11.560 10.182 -3.120 1.00 4.67 N ATOM 359 NH2 ARG A 20 -9.367 10.515 -3.770 1.00 6.24 N ATOM 0 H ARG A 20 -8.845 7.699 -1.054 1.00 0.76 H new ATOM 0 HA ARG A 20 -7.789 8.137 1.631 1.00 0.81 H new ATOM 0 HB2 ARG A 20 -10.564 7.549 0.511 1.00 0.93 H new ATOM 0 HB3 ARG A 20 -10.224 7.872 2.200 1.00 0.93 H new ATOM 0 HG2 ARG A 20 -10.608 10.045 1.755 1.00 1.69 H new ATOM 0 HG3 ARG A 20 -9.066 10.062 0.921 1.00 1.69 H new ATOM 0 HD2 ARG A 20 -11.507 9.182 -0.612 1.00 1.93 H new ATOM 0 HD3 ARG A 20 -11.319 10.888 -0.258 1.00 1.93 H new ATOM 0 HE ARG A 20 -8.853 10.059 -1.358 1.00 3.39 H new ATOM 0 HH11 ARG A 20 -12.247 9.994 -2.390 1.00 4.67 H new ATOM 0 HH12 ARG A 20 -11.863 10.310 -4.085 1.00 4.67 H new ATOM 0 HH21 ARG A 20 -8.376 10.582 -3.539 1.00 6.24 H new ATOM 0 HH22 ARG A 20 -9.675 10.642 -4.734 1.00 6.24 H new ATOM 373 N GLN A 21 -8.156 5.822 2.696 1.00 0.93 N ATOM 374 CA GLN A 21 -7.940 4.470 3.215 1.00 1.01 C ATOM 375 C GLN A 21 -9.057 3.507 2.805 1.00 0.91 C ATOM 376 O GLN A 21 -8.781 2.371 2.437 1.00 0.95 O ATOM 377 CB GLN A 21 -7.828 4.454 4.754 1.00 1.26 C ATOM 378 CG GLN A 21 -6.768 5.354 5.407 1.00 1.57 C ATOM 379 CD GLN A 21 -5.340 4.984 5.020 1.00 1.59 C ATOM 380 OE1 GLN A 21 -5.035 4.896 3.839 1.00 3.34 O ATOM 381 NE2 GLN A 21 -4.444 4.813 5.985 1.00 1.20 N ATOM 0 H GLN A 21 -8.117 6.545 3.415 1.00 0.93 H new ATOM 0 HA GLN A 21 -6.999 4.138 2.776 1.00 1.01 H new ATOM 0 HB2 GLN A 21 -8.800 4.731 5.163 1.00 1.26 H new ATOM 0 HB3 GLN A 21 -7.632 3.428 5.064 1.00 1.26 H new ATOM 0 HG2 GLN A 21 -6.957 6.390 5.124 1.00 1.57 H new ATOM 0 HG3 GLN A 21 -6.870 5.296 6.491 1.00 1.57 H new ATOM 0 HE21 GLN A 21 -4.726 4.892 6.962 1.00 1.20 H new ATOM 0 HE22 GLN A 21 -3.474 4.603 5.749 1.00 1.20 H new ATOM 390 N ALA A 22 -10.318 3.938 2.896 1.00 0.89 N ATOM 391 CA ALA A 22 -11.461 3.096 2.560 1.00 0.96 C ATOM 392 C ALA A 22 -11.401 2.659 1.097 1.00 0.78 C ATOM 393 O ALA A 22 -11.491 1.470 0.785 1.00 0.79 O ATOM 394 CB ALA A 22 -12.760 3.847 2.865 1.00 1.11 C ATOM 0 H ALA A 22 -10.571 4.877 3.204 1.00 0.89 H new ATOM 0 HA ALA A 22 -11.431 2.193 3.170 1.00 0.96 H new ATOM 0 HB1 ALA A 22 -13.613 3.216 2.613 1.00 1.11 H new ATOM 0 HB2 ALA A 22 -12.795 4.098 3.925 1.00 1.11 H new ATOM 0 HB3 ALA A 22 -12.799 4.762 2.274 1.00 1.11 H new ATOM 400 N ALA A 23 -11.238 3.638 0.203 1.00 0.74 N ATOM 401 CA ALA A 23 -11.143 3.392 -1.226 1.00 0.65 C ATOM 402 C ALA A 23 -9.972 2.454 -1.501 1.00 0.56 C ATOM 403 O ALA A 23 -10.140 1.425 -2.149 1.00 0.54 O ATOM 404 CB ALA A 23 -10.990 4.716 -1.979 1.00 0.61 C ATOM 0 H ALA A 23 -11.169 4.623 0.457 1.00 0.74 H new ATOM 0 HA ALA A 23 -12.057 2.915 -1.580 1.00 0.65 H new ATOM 0 HB1 ALA A 23 -10.920 4.520 -3.049 1.00 0.61 H new ATOM 0 HB2 ALA A 23 -11.855 5.349 -1.782 1.00 0.61 H new ATOM 0 HB3 ALA A 23 -10.086 5.223 -1.643 1.00 0.61 H new ATOM 410 N LEU A 24 -8.792 2.798 -0.978 1.00 0.55 N ATOM 411 CA LEU A 24 -7.590 2.003 -1.165 1.00 0.50 C ATOM 412 C LEU A 24 -7.842 0.564 -0.698 1.00 0.45 C ATOM 413 O LEU A 24 -7.616 -0.395 -1.434 1.00 0.44 O ATOM 414 CB LEU A 24 -6.427 2.660 -0.402 1.00 0.62 C ATOM 415 CG LEU A 24 -5.047 2.394 -1.019 1.00 0.87 C ATOM 416 CD1 LEU A 24 -4.824 0.928 -1.369 1.00 1.31 C ATOM 417 CD2 LEU A 24 -4.843 3.247 -2.275 1.00 2.66 C ATOM 0 H LEU A 24 -8.650 3.636 -0.414 1.00 0.55 H new ATOM 0 HA LEU A 24 -7.322 1.962 -2.221 1.00 0.50 H new ATOM 0 HB2 LEU A 24 -6.594 3.736 -0.362 1.00 0.62 H new ATOM 0 HB3 LEU A 24 -6.430 2.298 0.626 1.00 0.62 H new ATOM 0 HG LEU A 24 -4.318 2.667 -0.257 1.00 0.87 H new ATOM 0 HD11 LEU A 24 -3.831 0.804 -1.801 1.00 1.31 H new ATOM 0 HD12 LEU A 24 -4.905 0.322 -0.467 1.00 1.31 H new ATOM 0 HD13 LEU A 24 -5.576 0.608 -2.090 1.00 1.31 H new ATOM 0 HD21 LEU A 24 -3.859 3.044 -2.697 1.00 2.66 H new ATOM 0 HD22 LEU A 24 -5.610 3.003 -3.009 1.00 2.66 H new ATOM 0 HD23 LEU A 24 -4.914 4.303 -2.013 1.00 2.66 H new ATOM 429 N GLY A 25 -8.347 0.422 0.528 1.00 0.43 N ATOM 430 CA GLY A 25 -8.698 -0.852 1.121 1.00 0.43 C ATOM 431 C GLY A 25 -9.571 -1.661 0.171 1.00 0.47 C ATOM 432 O GLY A 25 -9.260 -2.810 -0.133 1.00 0.54 O ATOM 0 H GLY A 25 -8.525 1.215 1.145 1.00 0.43 H new ATOM 0 HA2 GLY A 25 -7.793 -1.411 1.358 1.00 0.43 H new ATOM 0 HA3 GLY A 25 -9.227 -0.689 2.060 1.00 0.43 H new ATOM 436 N LYS A 26 -10.651 -1.057 -0.330 1.00 0.50 N ATOM 437 CA LYS A 26 -11.525 -1.721 -1.283 1.00 0.59 C ATOM 438 C LYS A 26 -10.786 -2.114 -2.568 1.00 0.53 C ATOM 439 O LYS A 26 -10.986 -3.223 -3.054 1.00 0.60 O ATOM 440 CB LYS A 26 -12.760 -0.849 -1.552 1.00 0.72 C ATOM 441 CG LYS A 26 -13.829 -1.543 -2.410 1.00 1.81 C ATOM 442 CD LYS A 26 -14.327 -2.912 -1.910 1.00 2.91 C ATOM 443 CE LYS A 26 -14.991 -2.891 -0.521 1.00 3.86 C ATOM 444 NZ LYS A 26 -14.019 -2.910 0.594 1.00 4.87 N ATOM 0 H LYS A 26 -10.936 -0.108 -0.087 1.00 0.50 H new ATOM 0 HA LYS A 26 -11.866 -2.660 -0.846 1.00 0.59 H new ATOM 0 HB2 LYS A 26 -13.203 -0.558 -0.600 1.00 0.72 H new ATOM 0 HB3 LYS A 26 -12.445 0.068 -2.050 1.00 0.72 H new ATOM 0 HG2 LYS A 26 -14.687 -0.876 -2.491 1.00 1.81 H new ATOM 0 HG3 LYS A 26 -13.429 -1.672 -3.416 1.00 1.81 H new ATOM 0 HD2 LYS A 26 -15.041 -3.309 -2.632 1.00 2.91 H new ATOM 0 HD3 LYS A 26 -13.483 -3.602 -1.883 1.00 2.91 H new ATOM 0 HE2 LYS A 26 -15.612 -1.999 -0.437 1.00 3.86 H new ATOM 0 HE3 LYS A 26 -15.654 -3.751 -0.430 1.00 3.86 H new ATOM 0 HZ1 LYS A 26 -14.475 -3.295 1.446 1.00 4.87 H new ATOM 0 HZ2 LYS A 26 -13.207 -3.507 0.337 1.00 4.87 H new ATOM 0 HZ3 LYS A 26 -13.691 -1.942 0.785 1.00 4.87 H new ATOM 458 N MET A 27 -9.955 -1.224 -3.118 1.00 0.47 N ATOM 459 CA MET A 27 -9.204 -1.494 -4.340 1.00 0.49 C ATOM 460 C MET A 27 -8.280 -2.704 -4.167 1.00 0.53 C ATOM 461 O MET A 27 -8.248 -3.581 -5.026 1.00 0.74 O ATOM 462 CB MET A 27 -8.411 -0.249 -4.761 1.00 0.68 C ATOM 463 CG MET A 27 -9.328 0.876 -5.261 1.00 1.47 C ATOM 464 SD MET A 27 -8.554 2.512 -5.360 1.00 1.35 S ATOM 465 CE MET A 27 -7.254 2.199 -6.573 1.00 1.60 C ATOM 0 H MET A 27 -9.786 -0.297 -2.726 1.00 0.47 H new ATOM 0 HA MET A 27 -9.913 -1.736 -5.132 1.00 0.49 H new ATOM 0 HB2 MET A 27 -7.825 0.110 -3.915 1.00 0.68 H new ATOM 0 HB3 MET A 27 -7.705 -0.518 -5.547 1.00 0.68 H new ATOM 0 HG2 MET A 27 -9.701 0.607 -6.249 1.00 1.47 H new ATOM 0 HG3 MET A 27 -10.193 0.940 -4.600 1.00 1.47 H new ATOM 0 HE1 MET A 27 -6.687 3.114 -6.743 1.00 1.60 H new ATOM 0 HE2 MET A 27 -6.587 1.422 -6.199 1.00 1.60 H new ATOM 0 HE3 MET A 27 -7.703 1.871 -7.511 1.00 1.60 H new ATOM 475 N VAL A 28 -7.518 -2.751 -3.071 1.00 0.46 N ATOM 476 CA VAL A 28 -6.617 -3.868 -2.794 1.00 0.54 C ATOM 477 C VAL A 28 -7.432 -5.128 -2.495 1.00 0.59 C ATOM 478 O VAL A 28 -7.114 -6.211 -2.979 1.00 0.73 O ATOM 479 CB VAL A 28 -5.698 -3.530 -1.607 1.00 0.53 C ATOM 480 CG1 VAL A 28 -4.723 -4.661 -1.276 1.00 0.61 C ATOM 481 CG2 VAL A 28 -4.829 -2.312 -1.914 1.00 0.54 C ATOM 0 H VAL A 28 -7.509 -2.022 -2.358 1.00 0.46 H new ATOM 0 HA VAL A 28 -5.995 -4.049 -3.670 1.00 0.54 H new ATOM 0 HB VAL A 28 -6.373 -3.351 -0.770 1.00 0.53 H new ATOM 0 HG11 VAL A 28 -4.099 -4.368 -0.431 1.00 0.61 H new ATOM 0 HG12 VAL A 28 -5.283 -5.560 -1.019 1.00 0.61 H new ATOM 0 HG13 VAL A 28 -4.091 -4.861 -2.141 1.00 0.61 H new ATOM 0 HG21 VAL A 28 -4.190 -2.096 -1.058 1.00 0.54 H new ATOM 0 HG22 VAL A 28 -4.209 -2.518 -2.787 1.00 0.54 H new ATOM 0 HG23 VAL A 28 -5.467 -1.452 -2.117 1.00 0.54 H new ATOM 491 N GLY A 29 -8.449 -4.975 -1.647 1.00 0.61 N ATOM 492 CA GLY A 29 -9.207 -6.063 -1.053 1.00 0.69 C ATOM 493 C GLY A 29 -8.748 -6.306 0.386 1.00 0.65 C ATOM 494 O GLY A 29 -8.549 -7.450 0.785 1.00 0.76 O ATOM 0 H GLY A 29 -8.775 -4.056 -1.348 1.00 0.61 H new ATOM 0 HA2 GLY A 29 -10.271 -5.825 -1.067 1.00 0.69 H new ATOM 0 HA3 GLY A 29 -9.076 -6.971 -1.642 1.00 0.69 H new ATOM 498 N VAL A 30 -8.615 -5.235 1.177 1.00 0.53 N ATOM 499 CA VAL A 30 -8.402 -5.301 2.618 1.00 0.53 C ATOM 500 C VAL A 30 -9.366 -4.337 3.315 1.00 0.56 C ATOM 501 O VAL A 30 -9.964 -3.464 2.683 1.00 0.53 O ATOM 502 CB VAL A 30 -6.947 -4.965 3.006 1.00 0.54 C ATOM 503 CG1 VAL A 30 -5.891 -5.879 2.384 1.00 0.55 C ATOM 504 CG2 VAL A 30 -6.551 -3.526 2.668 1.00 0.58 C ATOM 0 H VAL A 30 -8.654 -4.280 0.820 1.00 0.53 H new ATOM 0 HA VAL A 30 -8.594 -6.324 2.941 1.00 0.53 H new ATOM 0 HB VAL A 30 -6.955 -5.118 4.085 1.00 0.54 H new ATOM 0 HG11 VAL A 30 -4.900 -5.567 2.713 1.00 0.55 H new ATOM 0 HG12 VAL A 30 -6.070 -6.908 2.697 1.00 0.55 H new ATOM 0 HG13 VAL A 30 -5.949 -5.815 1.297 1.00 0.55 H new ATOM 0 HG21 VAL A 30 -5.517 -3.354 2.966 1.00 0.58 H new ATOM 0 HG22 VAL A 30 -6.652 -3.363 1.595 1.00 0.58 H new ATOM 0 HG23 VAL A 30 -7.202 -2.834 3.202 1.00 0.58 H new ATOM 514 N SER A 31 -9.479 -4.460 4.636 1.00 0.67 N ATOM 515 CA SER A 31 -10.066 -3.446 5.490 1.00 0.59 C ATOM 516 C SER A 31 -9.138 -2.229 5.520 1.00 0.50 C ATOM 517 O SER A 31 -7.930 -2.400 5.672 1.00 0.66 O ATOM 518 CB SER A 31 -10.178 -4.051 6.892 1.00 0.58 C ATOM 519 OG SER A 31 -8.971 -4.735 7.183 1.00 0.72 O ATOM 0 H SER A 31 -9.158 -5.283 5.145 1.00 0.67 H new ATOM 0 HA SER A 31 -11.046 -3.133 5.128 1.00 0.59 H new ATOM 0 HB2 SER A 31 -10.357 -3.268 7.629 1.00 0.58 H new ATOM 0 HB3 SER A 31 -11.024 -4.737 6.943 1.00 0.58 H new ATOM 0 HG SER A 31 -8.210 -4.207 6.862 1.00 0.72 H new ATOM 525 N ASN A 32 -9.696 -1.018 5.448 1.00 0.51 N ATOM 526 CA ASN A 32 -8.990 0.259 5.601 1.00 0.64 C ATOM 527 C ASN A 32 -7.908 0.227 6.692 1.00 0.71 C ATOM 528 O ASN A 32 -6.794 0.710 6.490 1.00 0.84 O ATOM 529 CB ASN A 32 -10.007 1.377 5.890 1.00 0.75 C ATOM 530 CG ASN A 32 -10.704 1.228 7.243 1.00 1.36 C ATOM 531 OD1 ASN A 32 -10.997 0.115 7.673 1.00 2.91 O ATOM 532 ND2 ASN A 32 -10.966 2.333 7.933 1.00 1.83 N ATOM 0 H ASN A 32 -10.693 -0.894 5.274 1.00 0.51 H new ATOM 0 HA ASN A 32 -8.472 0.454 4.662 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -9.497 2.340 5.856 1.00 0.75 H new ATOM 0 HB3 ASN A 32 -10.759 1.387 5.101 1.00 0.75 H new ATOM 0 HD21 ASN A 32 -11.421 2.270 8.844 1.00 1.83 H new ATOM 0 HD22 ASN A 32 -10.712 3.244 7.552 1.00 1.83 H new ATOM 539 N VAL A 33 -8.238 -0.350 7.850 1.00 0.74 N ATOM 540 CA VAL A 33 -7.328 -0.495 8.975 1.00 0.88 C ATOM 541 C VAL A 33 -6.020 -1.143 8.524 1.00 0.80 C ATOM 542 O VAL A 33 -4.955 -0.685 8.918 1.00 0.81 O ATOM 543 CB VAL A 33 -8.010 -1.304 10.095 1.00 1.00 C ATOM 544 CG1 VAL A 33 -7.014 -1.710 11.189 1.00 1.13 C ATOM 545 CG2 VAL A 33 -9.140 -0.486 10.735 1.00 1.12 C ATOM 0 H VAL A 33 -9.165 -0.735 8.029 1.00 0.74 H new ATOM 0 HA VAL A 33 -7.082 0.490 9.371 1.00 0.88 H new ATOM 0 HB VAL A 33 -8.414 -2.206 9.636 1.00 1.00 H new ATOM 0 HG11 VAL A 33 -7.533 -2.279 11.961 1.00 1.13 H new ATOM 0 HG12 VAL A 33 -6.226 -2.324 10.754 1.00 1.13 H new ATOM 0 HG13 VAL A 33 -6.575 -0.816 11.631 1.00 1.13 H new ATOM 0 HG21 VAL A 33 -9.611 -1.072 11.524 1.00 1.12 H new ATOM 0 HG22 VAL A 33 -8.730 0.431 11.159 1.00 1.12 H new ATOM 0 HG23 VAL A 33 -9.882 -0.235 9.977 1.00 1.12 H new ATOM 555 N ALA A 34 -6.087 -2.193 7.704 1.00 0.74 N ATOM 556 CA ALA A 34 -4.900 -2.899 7.238 1.00 0.65 C ATOM 557 C ALA A 34 -3.949 -1.947 6.511 1.00 0.61 C ATOM 558 O ALA A 34 -2.761 -1.913 6.818 1.00 0.61 O ATOM 559 CB ALA A 34 -5.285 -4.079 6.347 1.00 0.59 C ATOM 0 H ALA A 34 -6.963 -2.574 7.347 1.00 0.74 H new ATOM 0 HA ALA A 34 -4.376 -3.293 8.109 1.00 0.65 H new ATOM 0 HB1 ALA A 34 -4.383 -4.591 6.011 1.00 0.59 H new ATOM 0 HB2 ALA A 34 -5.907 -4.773 6.912 1.00 0.59 H new ATOM 0 HB3 ALA A 34 -5.840 -3.716 5.482 1.00 0.59 H new ATOM 565 N ILE A 35 -4.476 -1.146 5.576 1.00 0.61 N ATOM 566 CA ILE A 35 -3.695 -0.099 4.919 1.00 0.65 C ATOM 567 C ILE A 35 -3.073 0.782 6.001 1.00 0.74 C ATOM 568 O ILE A 35 -1.863 0.992 6.042 1.00 0.69 O ATOM 569 CB ILE A 35 -4.565 0.750 3.965 1.00 0.66 C ATOM 570 CG1 ILE A 35 -5.358 -0.072 2.935 1.00 0.47 C ATOM 571 CG2 ILE A 35 -3.708 1.810 3.254 1.00 0.79 C ATOM 572 CD1 ILE A 35 -4.478 -0.876 1.977 1.00 0.43 C ATOM 0 H ILE A 35 -5.444 -1.206 5.259 1.00 0.61 H new ATOM 0 HA ILE A 35 -2.918 -0.561 4.310 1.00 0.65 H new ATOM 0 HB ILE A 35 -5.308 1.235 4.598 1.00 0.66 H new ATOM 0 HG12 ILE A 35 -6.022 -0.756 3.464 1.00 0.47 H new ATOM 0 HG13 ILE A 35 -5.989 0.601 2.355 1.00 0.47 H new ATOM 0 HG21 ILE A 35 -4.337 2.398 2.586 1.00 0.79 H new ATOM 0 HG22 ILE A 35 -3.252 2.466 3.995 1.00 0.79 H new ATOM 0 HG23 ILE A 35 -2.926 1.318 2.676 1.00 0.79 H new ATOM 0 HD11 ILE A 35 -5.109 -1.429 1.281 1.00 0.43 H new ATOM 0 HD12 ILE A 35 -3.832 -0.197 1.420 1.00 0.43 H new ATOM 0 HD13 ILE A 35 -3.865 -1.575 2.546 1.00 0.43 H new ATOM 584 N SER A 36 -3.920 1.283 6.899 1.00 0.88 N ATOM 585 CA SER A 36 -3.503 2.228 7.920 1.00 1.09 C ATOM 586 C SER A 36 -2.421 1.647 8.848 1.00 1.04 C ATOM 587 O SER A 36 -1.540 2.382 9.288 1.00 1.14 O ATOM 588 CB SER A 36 -4.741 2.771 8.652 1.00 1.44 C ATOM 589 OG SER A 36 -4.657 4.182 8.765 1.00 2.18 O ATOM 0 H SER A 36 -4.911 1.043 6.935 1.00 0.88 H new ATOM 0 HA SER A 36 -3.012 3.078 7.446 1.00 1.09 H new ATOM 0 HB2 SER A 36 -5.645 2.494 8.109 1.00 1.44 H new ATOM 0 HB3 SER A 36 -4.814 2.322 9.643 1.00 1.44 H new ATOM 0 HG SER A 36 -5.450 4.521 9.231 1.00 2.18 H new ATOM 595 N GLN A 37 -2.457 0.340 9.131 1.00 1.01 N ATOM 596 CA GLN A 37 -1.379 -0.364 9.812 1.00 1.08 C ATOM 597 C GLN A 37 -0.134 -0.336 8.931 1.00 1.07 C ATOM 598 O GLN A 37 0.910 0.171 9.344 1.00 1.39 O ATOM 599 CB GLN A 37 -1.763 -1.825 10.101 1.00 1.08 C ATOM 600 CG GLN A 37 -2.811 -1.950 11.212 1.00 1.15 C ATOM 601 CD GLN A 37 -3.278 -3.386 11.459 1.00 1.27 C ATOM 602 OE1 GLN A 37 -2.544 -4.405 11.012 1.00 1.96 O flip ATOM 603 NE2 GLN A 37 -4.322 -3.590 12.068 1.00 2.14 N flip ATOM 0 H GLN A 37 -3.246 -0.259 8.889 1.00 1.01 H new ATOM 0 HA GLN A 37 -1.186 0.133 10.763 1.00 1.08 H new ATOM 0 HB2 GLN A 37 -2.148 -2.283 9.190 1.00 1.08 H new ATOM 0 HB3 GLN A 37 -0.870 -2.382 10.384 1.00 1.08 H new ATOM 0 HG2 GLN A 37 -2.397 -1.548 12.137 1.00 1.15 H new ATOM 0 HG3 GLN A 37 -3.674 -1.336 10.956 1.00 1.15 H new ATOM 0 HE21 GLN A 37 -4.877 -2.804 12.406 1.00 2.14 H new ATOM 0 HE22 GLN A 37 -4.636 -4.546 12.237 1.00 2.14 H new ATOM 612 N TRP A 38 -0.253 -0.897 7.727 1.00 0.74 N ATOM 613 CA TRP A 38 0.845 -1.069 6.792 1.00 0.62 C ATOM 614 C TRP A 38 1.631 0.235 6.601 1.00 0.80 C ATOM 615 O TRP A 38 2.859 0.219 6.592 1.00 0.96 O ATOM 616 CB TRP A 38 0.286 -1.612 5.457 1.00 0.50 C ATOM 617 CG TRP A 38 -0.250 -3.012 5.396 1.00 0.44 C ATOM 618 CD1 TRP A 38 -0.056 -4.026 6.265 1.00 0.53 C ATOM 619 CD2 TRP A 38 -1.028 -3.579 4.313 1.00 0.42 C ATOM 620 NE1 TRP A 38 -0.598 -5.191 5.753 1.00 0.58 N ATOM 621 CE2 TRP A 38 -1.224 -4.969 4.543 1.00 0.52 C ATOM 622 CE3 TRP A 38 -1.557 -3.044 3.130 1.00 0.41 C ATOM 623 CZ2 TRP A 38 -1.908 -5.785 3.624 1.00 0.62 C ATOM 624 CZ3 TRP A 38 -2.208 -3.845 2.193 1.00 0.47 C ATOM 625 CH2 TRP A 38 -2.405 -5.213 2.441 1.00 0.58 C ATOM 0 H TRP A 38 -1.141 -1.251 7.372 1.00 0.74 H new ATOM 0 HA TRP A 38 1.554 -1.792 7.195 1.00 0.62 H new ATOM 0 HB2 TRP A 38 -0.514 -0.942 5.141 1.00 0.50 H new ATOM 0 HB3 TRP A 38 1.080 -1.533 4.714 1.00 0.50 H new ATOM 0 HD1 TRP A 38 0.447 -3.941 7.217 1.00 0.53 H new ATOM 0 HE1 TRP A 38 -0.542 -6.100 6.212 1.00 0.58 H new ATOM 0 HE3 TRP A 38 -1.458 -1.985 2.940 1.00 0.41 H new ATOM 0 HZ2 TRP A 38 -2.049 -6.837 3.825 1.00 0.62 H new ATOM 0 HZ3 TRP A 38 -2.563 -3.411 1.270 1.00 0.47 H new ATOM 0 HH2 TRP A 38 -2.936 -5.823 1.725 1.00 0.58 H new ATOM 636 N GLU A 39 0.939 1.371 6.487 1.00 0.86 N ATOM 637 CA GLU A 39 1.551 2.680 6.274 1.00 1.14 C ATOM 638 C GLU A 39 2.460 3.174 7.411 1.00 1.35 C ATOM 639 O GLU A 39 3.203 4.144 7.207 1.00 1.60 O ATOM 640 CB GLU A 39 0.446 3.706 6.004 1.00 1.29 C ATOM 641 CG GLU A 39 -0.161 3.479 4.620 1.00 2.33 C ATOM 642 CD GLU A 39 -1.120 4.584 4.238 1.00 2.27 C ATOM 643 OE1 GLU A 39 -1.918 5.037 5.087 1.00 2.33 O ATOM 644 OE2 GLU A 39 -1.054 5.015 3.072 1.00 3.04 O ATOM 0 H GLU A 39 -0.079 1.405 6.541 1.00 0.86 H new ATOM 0 HA GLU A 39 2.215 2.565 5.417 1.00 1.14 H new ATOM 0 HB2 GLU A 39 -0.329 3.625 6.766 1.00 1.29 H new ATOM 0 HB3 GLU A 39 0.853 4.715 6.069 1.00 1.29 H new ATOM 0 HG2 GLU A 39 0.636 3.418 3.879 1.00 2.33 H new ATOM 0 HG3 GLU A 39 -0.684 2.523 4.605 1.00 2.33 H new ATOM 651 N ARG A 40 2.390 2.593 8.615 1.00 1.47 N ATOM 652 CA ARG A 40 3.140 3.142 9.744 1.00 1.78 C ATOM 653 C ARG A 40 3.597 2.141 10.809 1.00 1.35 C ATOM 654 O ARG A 40 4.365 2.541 11.679 1.00 1.90 O ATOM 655 CB ARG A 40 2.421 4.361 10.344 1.00 2.86 C ATOM 656 CG ARG A 40 0.912 4.200 10.560 1.00 2.30 C ATOM 657 CD ARG A 40 0.517 3.062 11.510 1.00 2.45 C ATOM 658 NE ARG A 40 1.338 3.040 12.728 1.00 3.53 N ATOM 659 CZ ARG A 40 1.225 3.821 13.809 1.00 4.49 C ATOM 660 NH1 ARG A 40 0.245 4.726 13.894 1.00 4.60 N ATOM 661 NH2 ARG A 40 2.124 3.682 14.786 1.00 6.15 N ATOM 0 H ARG A 40 1.836 1.764 8.827 1.00 1.47 H new ATOM 0 HA ARG A 40 4.085 3.469 9.310 1.00 1.78 H new ATOM 0 HB2 ARG A 40 2.884 4.598 11.302 1.00 2.86 H new ATOM 0 HB3 ARG A 40 2.587 5.217 9.689 1.00 2.86 H new ATOM 0 HG2 ARG A 40 0.513 5.136 10.951 1.00 2.30 H new ATOM 0 HG3 ARG A 40 0.437 4.030 9.594 1.00 2.30 H new ATOM 0 HD2 ARG A 40 -0.533 3.169 11.784 1.00 2.45 H new ATOM 0 HD3 ARG A 40 0.615 2.108 10.991 1.00 2.45 H new ATOM 0 HE ARG A 40 2.085 2.345 12.753 1.00 3.53 H new ATOM 0 HH11 ARG A 40 -0.425 4.826 13.131 1.00 4.60 H new ATOM 0 HH12 ARG A 40 0.167 5.317 14.722 1.00 4.60 H new ATOM 0 HH21 ARG A 40 2.872 2.994 14.697 1.00 6.15 H new ATOM 0 HH22 ARG A 40 2.063 4.264 15.622 1.00 6.15 H new ATOM 675 N SER A 41 3.144 0.884 10.786 1.00 1.23 N ATOM 676 CA SER A 41 3.519 -0.091 11.804 1.00 2.13 C ATOM 677 C SER A 41 3.161 -1.537 11.428 1.00 1.36 C ATOM 678 O SER A 41 4.042 -2.338 11.134 1.00 1.81 O ATOM 679 CB SER A 41 2.756 0.164 13.101 1.00 4.18 C ATOM 680 OG SER A 41 2.991 1.299 13.902 1.00 5.18 O ATOM 0 H SER A 41 2.515 0.521 10.070 1.00 1.23 H new ATOM 0 HA SER A 41 4.598 0.024 11.905 1.00 2.13 H new ATOM 0 HB2 SER A 41 1.697 0.177 12.844 1.00 4.18 H new ATOM 0 HB3 SER A 41 2.919 -0.707 13.736 1.00 4.18 H new ATOM 0 HG SER A 41 2.387 1.285 14.674 1.00 5.18 H new ATOM 686 N GLU A 42 1.893 -1.913 11.663 1.00 1.33 N ATOM 687 CA GLU A 42 1.639 -2.983 12.631 1.00 1.52 C ATOM 688 C GLU A 42 1.798 -4.360 11.990 1.00 1.41 C ATOM 689 O GLU A 42 2.041 -5.349 12.677 1.00 1.93 O ATOM 690 CB GLU A 42 0.247 -2.846 13.283 1.00 1.92 C ATOM 691 CG GLU A 42 -0.180 -1.466 13.839 1.00 2.07 C ATOM 692 CD GLU A 42 0.683 -0.933 14.987 1.00 2.26 C ATOM 693 OE1 GLU A 42 1.244 -1.773 15.716 1.00 2.99 O ATOM 694 OE2 GLU A 42 0.827 0.312 15.072 1.00 3.62 O ATOM 0 H GLU A 42 1.067 -1.513 11.219 1.00 1.33 H new ATOM 0 HA GLU A 42 2.386 -2.884 13.418 1.00 1.52 H new ATOM 0 HB2 GLU A 42 -0.495 -3.149 12.545 1.00 1.92 H new ATOM 0 HB3 GLU A 42 0.193 -3.563 14.102 1.00 1.92 H new ATOM 0 HG2 GLU A 42 -0.161 -0.742 13.025 1.00 2.07 H new ATOM 0 HG3 GLU A 42 -1.212 -1.533 14.182 1.00 2.07 H new ATOM 701 N THR A 43 1.626 -4.411 10.673 1.00 1.01 N ATOM 702 CA THR A 43 1.791 -5.588 9.845 1.00 0.99 C ATOM 703 C THR A 43 2.439 -5.124 8.542 1.00 0.88 C ATOM 704 O THR A 43 2.608 -3.921 8.328 1.00 0.76 O ATOM 705 CB THR A 43 0.417 -6.239 9.601 1.00 1.08 C ATOM 706 OG1 THR A 43 -0.551 -5.260 9.254 1.00 1.05 O ATOM 707 CG2 THR A 43 -0.080 -6.984 10.844 1.00 1.33 C ATOM 0 H THR A 43 1.354 -3.589 10.133 1.00 1.01 H new ATOM 0 HA THR A 43 2.421 -6.339 10.321 1.00 0.99 H new ATOM 0 HB THR A 43 0.546 -6.946 8.782 1.00 1.08 H new ATOM 0 HG1 THR A 43 -1.152 -5.111 10.013 1.00 1.05 H new ATOM 0 HG21 THR A 43 -1.052 -7.431 10.636 1.00 1.33 H new ATOM 0 HG22 THR A 43 0.631 -7.767 11.107 1.00 1.33 H new ATOM 0 HG23 THR A 43 -0.173 -6.284 11.675 1.00 1.33 H new ATOM 715 N GLU A 44 2.761 -6.067 7.661 1.00 1.04 N ATOM 716 CA GLU A 44 3.288 -5.850 6.329 1.00 1.01 C ATOM 717 C GLU A 44 2.319 -6.455 5.304 1.00 0.93 C ATOM 718 O GLU A 44 1.549 -7.356 5.640 1.00 1.32 O ATOM 719 CB GLU A 44 4.689 -6.485 6.231 1.00 1.59 C ATOM 720 CG GLU A 44 4.741 -8.002 6.507 1.00 3.54 C ATOM 721 CD GLU A 44 4.599 -8.361 7.983 1.00 5.25 C ATOM 722 OE1 GLU A 44 3.434 -8.505 8.421 1.00 6.57 O ATOM 723 OE2 GLU A 44 5.651 -8.452 8.647 1.00 5.86 O ATOM 0 H GLU A 44 2.653 -7.058 7.876 1.00 1.04 H new ATOM 0 HA GLU A 44 3.384 -4.785 6.120 1.00 1.01 H new ATOM 0 HB2 GLU A 44 5.086 -6.299 5.233 1.00 1.59 H new ATOM 0 HB3 GLU A 44 5.350 -5.980 6.936 1.00 1.59 H new ATOM 0 HG2 GLU A 44 3.946 -8.492 5.945 1.00 3.54 H new ATOM 0 HG3 GLU A 44 5.686 -8.398 6.135 1.00 3.54 H new ATOM 730 N PRO A 45 2.329 -5.980 4.051 1.00 0.65 N ATOM 731 CA PRO A 45 1.718 -6.693 2.945 1.00 0.61 C ATOM 732 C PRO A 45 2.660 -7.820 2.493 1.00 0.63 C ATOM 733 O PRO A 45 3.844 -7.574 2.267 1.00 0.81 O ATOM 734 CB PRO A 45 1.552 -5.640 1.851 1.00 0.58 C ATOM 735 CG PRO A 45 2.720 -4.684 2.093 1.00 0.57 C ATOM 736 CD PRO A 45 2.908 -4.721 3.611 1.00 0.62 C ATOM 0 HA PRO A 45 0.764 -7.154 3.201 1.00 0.61 H new ATOM 0 HB2 PRO A 45 1.597 -6.084 0.857 1.00 0.58 H new ATOM 0 HB3 PRO A 45 0.593 -5.129 1.929 1.00 0.58 H new ATOM 0 HG2 PRO A 45 3.619 -5.009 1.570 1.00 0.57 H new ATOM 0 HG3 PRO A 45 2.493 -3.677 1.742 1.00 0.57 H new ATOM 0 HD2 PRO A 45 3.964 -4.662 3.876 1.00 0.62 H new ATOM 0 HD3 PRO A 45 2.412 -3.875 4.087 1.00 0.62 H new ATOM 744 N ASN A 46 2.143 -9.042 2.328 1.00 0.58 N ATOM 745 CA ASN A 46 2.930 -10.174 1.819 1.00 0.60 C ATOM 746 C ASN A 46 2.923 -10.221 0.313 1.00 0.53 C ATOM 747 O ASN A 46 2.157 -9.503 -0.289 1.00 0.51 O ATOM 748 CB ASN A 46 2.398 -11.528 2.321 1.00 0.73 C ATOM 749 CG ASN A 46 1.248 -12.066 1.450 1.00 1.08 C ATOM 750 OD1 ASN A 46 1.482 -12.858 0.539 1.00 2.69 O ATOM 751 ND2 ASN A 46 0.024 -11.600 1.665 1.00 1.93 N ATOM 0 H ASN A 46 1.173 -9.275 2.542 1.00 0.58 H new ATOM 0 HA ASN A 46 3.941 -10.013 2.192 1.00 0.60 H new ATOM 0 HB2 ASN A 46 3.212 -12.253 2.332 1.00 0.73 H new ATOM 0 HB3 ASN A 46 2.052 -11.421 3.349 1.00 0.73 H new ATOM 0 HD21 ASN A 46 -0.747 -11.898 1.068 1.00 1.93 H new ATOM 0 HD22 ASN A 46 -0.145 -10.944 2.427 1.00 1.93 H new ATOM 758 N GLY A 47 3.704 -11.121 -0.282 1.00 0.63 N ATOM 759 CA GLY A 47 3.810 -11.301 -1.729 1.00 0.66 C ATOM 760 C GLY A 47 2.504 -11.020 -2.485 1.00 0.62 C ATOM 761 O GLY A 47 2.455 -10.130 -3.334 1.00 0.60 O ATOM 0 H GLY A 47 4.297 -11.763 0.244 1.00 0.63 H new ATOM 0 HA2 GLY A 47 4.589 -10.642 -2.112 1.00 0.66 H new ATOM 0 HA3 GLY A 47 4.126 -12.323 -1.936 1.00 0.66 H new ATOM 765 N GLU A 48 1.436 -11.752 -2.157 1.00 0.72 N ATOM 766 CA GLU A 48 0.133 -11.566 -2.787 1.00 0.75 C ATOM 767 C GLU A 48 -0.362 -10.124 -2.583 1.00 0.62 C ATOM 768 O GLU A 48 -0.703 -9.434 -3.549 1.00 0.64 O ATOM 769 CB GLU A 48 -0.818 -12.682 -2.305 1.00 0.93 C ATOM 770 CG GLU A 48 -2.307 -12.313 -2.224 1.00 1.73 C ATOM 771 CD GLU A 48 -2.624 -11.532 -0.956 1.00 3.10 C ATOM 772 OE1 GLU A 48 -2.148 -11.974 0.114 1.00 3.61 O ATOM 773 OE2 GLU A 48 -3.266 -10.464 -1.075 1.00 4.26 O ATOM 0 H GLU A 48 1.453 -12.487 -1.450 1.00 0.72 H new ATOM 0 HA GLU A 48 0.189 -11.673 -3.870 1.00 0.75 H new ATOM 0 HB2 GLU A 48 -0.712 -13.536 -2.974 1.00 0.93 H new ATOM 0 HB3 GLU A 48 -0.491 -13.008 -1.318 1.00 0.93 H new ATOM 0 HG2 GLU A 48 -2.583 -11.720 -3.096 1.00 1.73 H new ATOM 0 HG3 GLU A 48 -2.909 -13.221 -2.253 1.00 1.73 H new ATOM 780 N ASN A 49 -0.347 -9.640 -1.339 1.00 0.55 N ATOM 781 CA ASN A 49 -0.785 -8.286 -1.038 1.00 0.47 C ATOM 782 C ASN A 49 0.076 -7.295 -1.807 1.00 0.46 C ATOM 783 O ASN A 49 -0.445 -6.532 -2.592 1.00 0.83 O ATOM 784 CB ASN A 49 -0.686 -7.937 0.456 1.00 0.66 C ATOM 785 CG ASN A 49 -1.357 -8.852 1.470 1.00 1.24 C ATOM 786 OD1 ASN A 49 -0.767 -9.110 2.520 1.00 2.23 O ATOM 787 ND2 ASN A 49 -2.558 -9.346 1.216 1.00 1.22 N ATOM 0 H ASN A 49 -0.035 -10.171 -0.526 1.00 0.55 H new ATOM 0 HA ASN A 49 -1.833 -8.227 -1.330 1.00 0.47 H new ATOM 0 HB2 ASN A 49 0.372 -7.881 0.712 1.00 0.66 H new ATOM 0 HB3 ASN A 49 -1.100 -6.937 0.589 1.00 0.66 H new ATOM 0 HD21 ASN A 49 -3.014 -9.954 1.897 1.00 1.22 H new ATOM 0 HD22 ASN A 49 -3.028 -9.119 0.340 1.00 1.22 H new ATOM 794 N LEU A 50 1.388 -7.305 -1.596 1.00 0.43 N ATOM 795 CA LEU A 50 2.436 -6.554 -2.260 1.00 0.45 C ATOM 796 C LEU A 50 2.092 -6.410 -3.751 1.00 0.45 C ATOM 797 O LEU A 50 1.995 -5.295 -4.273 1.00 0.43 O ATOM 798 CB LEU A 50 3.767 -7.289 -1.962 1.00 0.51 C ATOM 799 CG LEU A 50 5.045 -6.469 -2.205 1.00 0.67 C ATOM 800 CD1 LEU A 50 5.212 -6.038 -3.664 1.00 1.83 C ATOM 801 CD2 LEU A 50 5.132 -5.249 -1.286 1.00 1.31 C ATOM 0 H LEU A 50 1.781 -7.909 -0.874 1.00 0.43 H new ATOM 0 HA LEU A 50 2.535 -5.531 -1.896 1.00 0.45 H new ATOM 0 HB2 LEU A 50 3.757 -7.614 -0.922 1.00 0.51 H new ATOM 0 HB3 LEU A 50 3.811 -8.188 -2.577 1.00 0.51 H new ATOM 0 HG LEU A 50 5.867 -7.143 -1.965 1.00 0.67 H new ATOM 0 HD11 LEU A 50 6.132 -5.463 -3.771 1.00 1.83 H new ATOM 0 HD12 LEU A 50 5.260 -6.921 -4.301 1.00 1.83 H new ATOM 0 HD13 LEU A 50 4.363 -5.422 -3.961 1.00 1.83 H new ATOM 0 HD21 LEU A 50 6.051 -4.701 -1.494 1.00 1.31 H new ATOM 0 HD22 LEU A 50 4.275 -4.599 -1.462 1.00 1.31 H new ATOM 0 HD23 LEU A 50 5.132 -5.576 -0.246 1.00 1.31 H new ATOM 813 N LEU A 51 1.825 -7.538 -4.417 1.00 0.51 N ATOM 814 CA LEU A 51 1.373 -7.549 -5.803 1.00 0.61 C ATOM 815 C LEU A 51 0.094 -6.730 -6.000 1.00 0.61 C ATOM 816 O LEU A 51 0.025 -5.958 -6.959 1.00 0.80 O ATOM 817 CB LEU A 51 1.163 -8.985 -6.304 1.00 0.72 C ATOM 818 CG LEU A 51 2.361 -9.531 -7.101 1.00 0.71 C ATOM 819 CD1 LEU A 51 3.658 -9.623 -6.289 1.00 2.24 C ATOM 820 CD2 LEU A 51 2.016 -10.918 -7.654 1.00 2.22 C ATOM 0 H LEU A 51 1.918 -8.467 -4.006 1.00 0.51 H new ATOM 0 HA LEU A 51 2.161 -7.081 -6.393 1.00 0.61 H new ATOM 0 HB2 LEU A 51 0.975 -9.637 -5.451 1.00 0.72 H new ATOM 0 HB3 LEU A 51 0.272 -9.017 -6.932 1.00 0.72 H new ATOM 0 HG LEU A 51 2.545 -8.817 -7.904 1.00 0.71 H new ATOM 0 HD11 LEU A 51 4.455 -10.016 -6.920 1.00 2.24 H new ATOM 0 HD12 LEU A 51 3.934 -8.631 -5.931 1.00 2.24 H new ATOM 0 HD13 LEU A 51 3.508 -10.287 -5.438 1.00 2.24 H new ATOM 0 HD21 LEU A 51 2.864 -11.306 -8.219 1.00 2.22 H new ATOM 0 HD22 LEU A 51 1.791 -11.593 -6.828 1.00 2.22 H new ATOM 0 HD23 LEU A 51 1.148 -10.843 -8.309 1.00 2.22 H new ATOM 832 N ALA A 52 -0.929 -6.927 -5.166 1.00 0.50 N ATOM 833 CA ALA A 52 -2.159 -6.132 -5.230 1.00 0.51 C ATOM 834 C ALA A 52 -1.943 -4.665 -4.846 1.00 0.49 C ATOM 835 O ALA A 52 -2.677 -3.797 -5.306 1.00 0.46 O ATOM 836 CB ALA A 52 -3.237 -6.766 -4.345 1.00 0.52 C ATOM 0 H ALA A 52 -0.930 -7.636 -4.433 1.00 0.50 H new ATOM 0 HA ALA A 52 -2.488 -6.134 -6.269 1.00 0.51 H new ATOM 0 HB1 ALA A 52 -4.148 -6.170 -4.398 1.00 0.52 H new ATOM 0 HB2 ALA A 52 -3.445 -7.778 -4.693 1.00 0.52 H new ATOM 0 HB3 ALA A 52 -2.886 -6.802 -3.314 1.00 0.52 H new ATOM 842 N LEU A 53 -0.952 -4.371 -4.008 1.00 0.60 N ATOM 843 CA LEU A 53 -0.727 -3.065 -3.410 1.00 0.44 C ATOM 844 C LEU A 53 -0.144 -2.190 -4.488 1.00 0.37 C ATOM 845 O LEU A 53 -0.672 -1.118 -4.768 1.00 0.41 O ATOM 846 CB LEU A 53 0.233 -3.166 -2.207 1.00 0.44 C ATOM 847 CG LEU A 53 -0.428 -3.180 -0.841 1.00 0.63 C ATOM 848 CD1 LEU A 53 -0.833 -1.749 -0.445 1.00 1.83 C ATOM 849 CD2 LEU A 53 -1.617 -4.127 -0.880 1.00 2.70 C ATOM 0 H LEU A 53 -0.261 -5.063 -3.719 1.00 0.60 H new ATOM 0 HA LEU A 53 -1.660 -2.647 -3.031 1.00 0.44 H new ATOM 0 HB2 LEU A 53 0.826 -4.074 -2.313 1.00 0.44 H new ATOM 0 HB3 LEU A 53 0.927 -2.326 -2.247 1.00 0.44 H new ATOM 0 HG LEU A 53 0.265 -3.540 -0.081 1.00 0.63 H new ATOM 0 HD11 LEU A 53 -1.307 -1.763 0.536 1.00 1.83 H new ATOM 0 HD12 LEU A 53 0.054 -1.116 -0.410 1.00 1.83 H new ATOM 0 HD13 LEU A 53 -1.533 -1.352 -1.180 1.00 1.83 H new ATOM 0 HD21 LEU A 53 -2.100 -4.145 0.097 1.00 2.70 H new ATOM 0 HD22 LEU A 53 -2.330 -3.786 -1.631 1.00 2.70 H new ATOM 0 HD23 LEU A 53 -1.275 -5.130 -1.134 1.00 2.70 H new ATOM 861 N SER A 54 0.928 -2.666 -5.124 1.00 0.37 N ATOM 862 CA SER A 54 1.553 -1.889 -6.175 1.00 0.44 C ATOM 863 C SER A 54 0.514 -1.510 -7.234 1.00 0.46 C ATOM 864 O SER A 54 0.484 -0.374 -7.699 1.00 0.55 O ATOM 865 CB SER A 54 2.783 -2.619 -6.731 1.00 0.62 C ATOM 866 OG SER A 54 2.491 -3.400 -7.878 1.00 1.86 O ATOM 0 H SER A 54 1.367 -3.566 -4.930 1.00 0.37 H new ATOM 0 HA SER A 54 1.932 -0.950 -5.772 1.00 0.44 H new ATOM 0 HB2 SER A 54 3.551 -1.887 -6.982 1.00 0.62 H new ATOM 0 HB3 SER A 54 3.198 -3.263 -5.956 1.00 0.62 H new ATOM 0 HG SER A 54 2.475 -2.824 -8.671 1.00 1.86 H new ATOM 872 N LYS A 55 -0.376 -2.452 -7.559 1.00 0.46 N ATOM 873 CA LYS A 55 -1.464 -2.230 -8.492 1.00 0.49 C ATOM 874 C LYS A 55 -2.437 -1.199 -7.928 1.00 0.54 C ATOM 875 O LYS A 55 -2.674 -0.191 -8.593 1.00 0.67 O ATOM 876 CB LYS A 55 -2.142 -3.558 -8.846 1.00 0.57 C ATOM 877 CG LYS A 55 -1.151 -4.433 -9.623 1.00 1.83 C ATOM 878 CD LYS A 55 -1.649 -5.881 -9.709 1.00 2.90 C ATOM 879 CE LYS A 55 -0.569 -6.833 -10.242 1.00 4.51 C ATOM 880 NZ LYS A 55 0.684 -6.735 -9.463 1.00 5.72 N ATOM 0 H LYS A 55 -0.354 -3.396 -7.174 1.00 0.46 H new ATOM 0 HA LYS A 55 -1.071 -1.821 -9.423 1.00 0.49 H new ATOM 0 HB2 LYS A 55 -2.465 -4.069 -7.939 1.00 0.57 H new ATOM 0 HB3 LYS A 55 -3.035 -3.377 -9.445 1.00 0.57 H new ATOM 0 HG2 LYS A 55 -1.015 -4.031 -10.627 1.00 1.83 H new ATOM 0 HG3 LYS A 55 -0.177 -4.408 -9.134 1.00 1.83 H new ATOM 0 HD2 LYS A 55 -1.969 -6.213 -8.721 1.00 2.90 H new ATOM 0 HD3 LYS A 55 -2.523 -5.925 -10.359 1.00 2.90 H new ATOM 0 HE2 LYS A 55 -0.939 -7.858 -10.208 1.00 4.51 H new ATOM 0 HE3 LYS A 55 -0.366 -6.603 -11.288 1.00 4.51 H new ATOM 0 HZ1 LYS A 55 1.113 -7.678 -9.375 1.00 5.72 H new ATOM 0 HZ2 LYS A 55 1.346 -6.098 -9.950 1.00 5.72 H new ATOM 0 HZ3 LYS A 55 0.475 -6.360 -8.516 1.00 5.72 H new ATOM 894 N ALA A 56 -2.979 -1.395 -6.716 1.00 0.53 N ATOM 895 CA ALA A 56 -3.904 -0.404 -6.173 1.00 0.60 C ATOM 896 C ALA A 56 -3.330 1.010 -6.133 1.00 0.68 C ATOM 897 O ALA A 56 -4.024 1.995 -6.374 1.00 0.80 O ATOM 898 CB ALA A 56 -4.440 -0.852 -4.819 1.00 0.65 C ATOM 0 H ALA A 56 -2.799 -2.201 -6.117 1.00 0.53 H new ATOM 0 HA ALA A 56 -4.743 -0.345 -6.866 1.00 0.60 H new ATOM 0 HB1 ALA A 56 -5.127 -0.099 -4.433 1.00 0.65 H new ATOM 0 HB2 ALA A 56 -4.966 -1.800 -4.932 1.00 0.65 H new ATOM 0 HB3 ALA A 56 -3.611 -0.978 -4.123 1.00 0.65 H new ATOM 904 N LEU A 57 -2.040 1.085 -5.854 1.00 0.64 N ATOM 905 CA LEU A 57 -1.260 2.302 -5.789 1.00 0.69 C ATOM 906 C LEU A 57 -0.573 2.660 -7.109 1.00 0.72 C ATOM 907 O LEU A 57 0.290 3.532 -7.116 1.00 0.84 O ATOM 908 CB LEU A 57 -0.236 2.136 -4.670 1.00 0.76 C ATOM 909 CG LEU A 57 -0.894 2.246 -3.292 1.00 0.85 C ATOM 910 CD1 LEU A 57 -1.194 0.898 -2.643 1.00 2.02 C ATOM 911 CD2 LEU A 57 0.086 2.975 -2.402 1.00 1.53 C ATOM 0 H LEU A 57 -1.483 0.254 -5.657 1.00 0.64 H new ATOM 0 HA LEU A 57 -1.935 3.134 -5.587 1.00 0.69 H new ATOM 0 HB2 LEU A 57 0.255 1.167 -4.764 1.00 0.76 H new ATOM 0 HB3 LEU A 57 0.538 2.897 -4.767 1.00 0.76 H new ATOM 0 HG LEU A 57 -1.848 2.758 -3.416 1.00 0.85 H new ATOM 0 HD11 LEU A 57 -1.659 1.058 -1.670 1.00 2.02 H new ATOM 0 HD12 LEU A 57 -1.872 0.330 -3.280 1.00 2.02 H new ATOM 0 HD13 LEU A 57 -0.266 0.342 -2.514 1.00 2.02 H new ATOM 0 HD21 LEU A 57 -0.338 3.080 -1.403 1.00 1.53 H new ATOM 0 HD22 LEU A 57 1.016 2.409 -2.344 1.00 1.53 H new ATOM 0 HD23 LEU A 57 0.288 3.963 -2.816 1.00 1.53 H new ATOM 923 N GLN A 58 -0.946 2.044 -8.231 1.00 0.71 N ATOM 924 CA GLN A 58 -0.460 2.442 -9.548 1.00 0.83 C ATOM 925 C GLN A 58 1.077 2.537 -9.581 1.00 0.89 C ATOM 926 O GLN A 58 1.648 3.618 -9.770 1.00 1.15 O ATOM 927 CB GLN A 58 -1.131 3.761 -9.971 1.00 1.02 C ATOM 928 CG GLN A 58 -2.665 3.678 -9.915 1.00 1.09 C ATOM 929 CD GLN A 58 -3.308 5.020 -10.248 1.00 1.77 C ATOM 930 OE1 GLN A 58 -3.962 5.631 -9.410 1.00 2.70 O ATOM 931 NE2 GLN A 58 -3.124 5.500 -11.475 1.00 2.92 N ATOM 0 H GLN A 58 -1.593 1.256 -8.250 1.00 0.71 H new ATOM 0 HA GLN A 58 -0.733 1.673 -10.270 1.00 0.83 H new ATOM 0 HB2 GLN A 58 -0.789 4.566 -9.320 1.00 1.02 H new ATOM 0 HB3 GLN A 58 -0.820 4.016 -10.984 1.00 1.02 H new ATOM 0 HG2 GLN A 58 -3.016 2.921 -10.616 1.00 1.09 H new ATOM 0 HG3 GLN A 58 -2.978 3.360 -8.920 1.00 1.09 H new ATOM 0 HE21 GLN A 58 -2.575 4.971 -12.153 1.00 2.92 H new ATOM 0 HE22 GLN A 58 -3.532 6.397 -11.738 1.00 2.92 H new ATOM 940 N CYS A 59 1.747 1.399 -9.379 1.00 0.72 N ATOM 941 CA CYS A 59 3.194 1.236 -9.466 1.00 0.72 C ATOM 942 C CYS A 59 3.536 -0.257 -9.545 1.00 0.65 C ATOM 943 O CYS A 59 2.663 -1.116 -9.398 1.00 0.65 O ATOM 944 CB CYS A 59 3.905 1.906 -8.282 1.00 0.75 C ATOM 945 SG CYS A 59 3.516 1.034 -6.751 1.00 0.78 S ATOM 0 H CYS A 59 1.271 0.529 -9.140 1.00 0.72 H new ATOM 0 HA CYS A 59 3.549 1.730 -10.371 1.00 0.72 H new ATOM 0 HB2 CYS A 59 4.982 1.905 -8.447 1.00 0.75 H new ATOM 0 HB3 CYS A 59 3.596 2.948 -8.205 1.00 0.75 H new ATOM 0 HG CYS A 59 4.125 1.609 -5.757 1.00 0.78 H new ATOM 951 N SER A 60 4.799 -0.573 -9.828 1.00 0.67 N ATOM 952 CA SER A 60 5.316 -1.925 -9.949 1.00 0.67 C ATOM 953 C SER A 60 5.746 -2.445 -8.564 1.00 0.56 C ATOM 954 O SER A 60 5.985 -1.646 -7.661 1.00 0.60 O ATOM 955 CB SER A 60 6.469 -1.843 -10.954 1.00 0.85 C ATOM 956 OG SER A 60 7.248 -0.695 -10.672 1.00 0.97 O ATOM 0 H SER A 60 5.514 0.138 -9.984 1.00 0.67 H new ATOM 0 HA SER A 60 4.572 -2.637 -10.308 1.00 0.67 H new ATOM 0 HB2 SER A 60 7.085 -2.740 -10.893 1.00 0.85 H new ATOM 0 HB3 SER A 60 6.079 -1.792 -11.971 1.00 0.85 H new ATOM 0 HG SER A 60 7.897 -0.905 -9.968 1.00 0.97 H new ATOM 962 N PRO A 61 5.788 -3.769 -8.344 1.00 0.53 N ATOM 963 CA PRO A 61 6.057 -4.341 -7.028 1.00 0.52 C ATOM 964 C PRO A 61 7.490 -4.069 -6.564 1.00 0.55 C ATOM 965 O PRO A 61 7.718 -3.776 -5.390 1.00 0.59 O ATOM 966 CB PRO A 61 5.761 -5.839 -7.163 1.00 0.60 C ATOM 967 CG PRO A 61 5.955 -6.116 -8.654 1.00 0.65 C ATOM 968 CD PRO A 61 5.489 -4.815 -9.308 1.00 0.61 C ATOM 0 HA PRO A 61 5.432 -3.885 -6.260 1.00 0.52 H new ATOM 0 HB2 PRO A 61 6.438 -6.437 -6.554 1.00 0.60 H new ATOM 0 HB3 PRO A 61 4.747 -6.077 -6.840 1.00 0.60 H new ATOM 0 HG2 PRO A 61 6.996 -6.337 -8.892 1.00 0.65 H new ATOM 0 HG3 PRO A 61 5.364 -6.969 -8.986 1.00 0.65 H new ATOM 0 HD2 PRO A 61 6.009 -4.641 -10.250 1.00 0.61 H new ATOM 0 HD3 PRO A 61 4.423 -4.848 -9.533 1.00 0.61 H new ATOM 976 N ASP A 62 8.446 -4.154 -7.493 1.00 0.65 N ATOM 977 CA ASP A 62 9.857 -3.860 -7.280 1.00 0.84 C ATOM 978 C ASP A 62 10.051 -2.598 -6.434 1.00 0.84 C ATOM 979 O ASP A 62 10.820 -2.620 -5.479 1.00 1.01 O ATOM 980 CB ASP A 62 10.568 -3.727 -8.636 1.00 1.07 C ATOM 981 CG ASP A 62 10.183 -2.453 -9.380 1.00 1.74 C ATOM 982 OD1 ASP A 62 8.972 -2.135 -9.361 1.00 2.59 O ATOM 983 OD2 ASP A 62 11.101 -1.796 -9.908 1.00 2.58 O ATOM 0 H ASP A 62 8.245 -4.441 -8.451 1.00 0.65 H new ATOM 0 HA ASP A 62 10.299 -4.687 -6.724 1.00 0.84 H new ATOM 0 HB2 ASP A 62 11.647 -3.739 -8.479 1.00 1.07 H new ATOM 0 HB3 ASP A 62 10.326 -4.591 -9.255 1.00 1.07 H new ATOM 988 N TYR A 63 9.323 -1.529 -6.765 1.00 0.77 N ATOM 989 CA TYR A 63 9.308 -0.211 -6.145 1.00 0.81 C ATOM 990 C TYR A 63 9.422 -0.341 -4.627 1.00 0.84 C ATOM 991 O TYR A 63 10.222 0.329 -3.977 1.00 1.02 O ATOM 992 CB TYR A 63 7.988 0.453 -6.580 1.00 0.92 C ATOM 993 CG TYR A 63 7.757 1.911 -6.233 1.00 0.94 C ATOM 994 CD1 TYR A 63 8.084 2.912 -7.168 1.00 1.91 C ATOM 995 CD2 TYR A 63 6.924 2.232 -5.142 1.00 2.19 C ATOM 996 CE1 TYR A 63 7.666 4.237 -6.953 1.00 2.14 C ATOM 997 CE2 TYR A 63 6.485 3.551 -4.944 1.00 2.24 C ATOM 998 CZ TYR A 63 6.896 4.562 -5.825 1.00 1.46 C ATOM 999 OH TYR A 63 6.460 5.846 -5.646 1.00 1.92 O ATOM 0 H TYR A 63 8.670 -1.573 -7.547 1.00 0.77 H new ATOM 0 HA TYR A 63 10.154 0.401 -6.458 1.00 0.81 H new ATOM 0 HB2 TYR A 63 7.910 0.355 -7.663 1.00 0.92 H new ATOM 0 HB3 TYR A 63 7.170 -0.123 -6.148 1.00 0.92 H new ATOM 0 HD1 TYR A 63 8.656 2.662 -8.050 1.00 1.91 H new ATOM 0 HD2 TYR A 63 6.621 1.457 -4.453 1.00 2.19 H new ATOM 0 HE1 TYR A 63 7.938 5.008 -7.659 1.00 2.14 H new ATOM 0 HE2 TYR A 63 5.833 3.786 -4.116 1.00 2.24 H new ATOM 0 HH TYR A 63 5.940 5.902 -4.818 1.00 1.92 H new ATOM 1009 N LEU A 64 8.629 -1.244 -4.060 1.00 0.87 N ATOM 1010 CA LEU A 64 8.517 -1.414 -2.620 1.00 1.06 C ATOM 1011 C LEU A 64 9.763 -2.003 -1.958 1.00 1.33 C ATOM 1012 O LEU A 64 10.039 -1.716 -0.787 1.00 1.45 O ATOM 1013 CB LEU A 64 7.253 -2.224 -2.340 1.00 1.37 C ATOM 1014 CG LEU A 64 6.060 -1.352 -2.767 1.00 1.38 C ATOM 1015 CD1 LEU A 64 5.207 -1.999 -3.862 1.00 1.61 C ATOM 1016 CD2 LEU A 64 5.195 -1.061 -1.541 1.00 1.85 C ATOM 0 H LEU A 64 8.041 -1.884 -4.594 1.00 0.87 H new ATOM 0 HA LEU A 64 8.438 -0.429 -2.159 1.00 1.06 H new ATOM 0 HB2 LEU A 64 7.264 -3.162 -2.896 1.00 1.37 H new ATOM 0 HB3 LEU A 64 7.185 -2.481 -1.283 1.00 1.37 H new ATOM 0 HG LEU A 64 6.461 -0.430 -3.188 1.00 1.38 H new ATOM 0 HD11 LEU A 64 4.382 -1.335 -4.120 1.00 1.61 H new ATOM 0 HD12 LEU A 64 5.821 -2.175 -4.745 1.00 1.61 H new ATOM 0 HD13 LEU A 64 4.810 -2.948 -3.501 1.00 1.61 H new ATOM 0 HD21 LEU A 64 4.346 -0.443 -1.833 1.00 1.85 H new ATOM 0 HD22 LEU A 64 4.833 -1.999 -1.120 1.00 1.85 H new ATOM 0 HD23 LEU A 64 5.788 -0.533 -0.794 1.00 1.85 H new