USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 500 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 76 LYS NZ :NH3+ -170:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 LYS NZ :NH3+ 147:sc=-0.00432 (180deg=0) USER MOD Single : A 12 SER OG : rot -1:sc= 0.733 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -64:sc= 1.04 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 37 CYS SG : rot 93:sc= 1.04 USER MOD Single : A 38 TYR OH : rot -176:sc= 0.0107 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 MET CE :methyl -178:sc= -2.06 (180deg=-2.09) USER MOD Single : A 47 GLN : amide:sc= -0.0239 X(o=-0.024,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 30:sc= -0.0309 USER MOD Single : A 69 MET CE :methyl -128:sc=-0.00299 (180deg=-0.0907) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.560 18.432 -0.850 1.00 0.00 N ATOM 119 CA SER A 12 -9.865 17.582 0.102 1.00 0.00 C ATOM 120 C SER A 12 -10.849 16.600 0.741 1.00 0.00 C ATOM 121 O SER A 12 -10.454 15.528 1.196 1.00 0.00 O ATOM 122 CB SER A 12 -9.170 18.415 1.180 1.00 0.00 C ATOM 123 OG SER A 12 -9.331 19.814 0.960 1.00 0.00 O ATOM 0 HA SER A 12 -9.099 17.022 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.574 18.153 2.158 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.108 18.171 1.198 1.00 0.00 H new ATOM 0 HG SER A 12 -9.851 19.959 0.142 1.00 0.00 H new ATOM 129 N THR A 13 -12.111 17.001 0.756 1.00 0.00 N ATOM 130 CA THR A 13 -13.154 16.170 1.333 1.00 0.00 C ATOM 131 C THR A 13 -13.109 14.764 0.732 1.00 0.00 C ATOM 132 O THR A 13 -12.872 13.789 1.443 1.00 0.00 O ATOM 133 CB THR A 13 -14.494 16.878 1.121 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.628 17.717 2.265 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.684 15.921 1.218 1.00 0.00 C ATOM 0 H THR A 13 -12.435 17.891 0.378 1.00 0.00 H new ATOM 0 HA THR A 13 -13.006 16.037 2.405 1.00 0.00 H new ATOM 0 HB THR A 13 -14.498 17.363 0.145 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.470 18.215 2.209 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.610 16.474 1.060 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.590 15.146 0.458 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.701 15.460 2.206 1.00 0.00 H new ATOM 143 N ALA A 14 -13.339 14.704 -0.571 1.00 0.00 N ATOM 144 CA ALA A 14 -13.327 13.433 -1.276 1.00 0.00 C ATOM 145 C ALA A 14 -12.175 12.574 -0.750 1.00 0.00 C ATOM 146 O ALA A 14 -12.309 11.358 -0.626 1.00 0.00 O ATOM 147 CB ALA A 14 -13.226 13.685 -2.782 1.00 0.00 C ATOM 0 H ALA A 14 -13.535 15.515 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.253 12.887 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.217 12.732 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.082 14.274 -3.111 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.307 14.229 -2.999 1.00 0.00 H new ATOM 153 N ALA A 15 -11.069 13.241 -0.454 1.00 0.00 N ATOM 154 CA ALA A 15 -9.895 12.554 0.056 1.00 0.00 C ATOM 155 C ALA A 15 -10.193 12.014 1.457 1.00 0.00 C ATOM 156 O ALA A 15 -9.999 10.829 1.723 1.00 0.00 O ATOM 157 CB ALA A 15 -8.698 13.507 0.042 1.00 0.00 C ATOM 0 H ALA A 15 -10.961 14.250 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.643 11.704 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.818 12.991 0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.509 13.839 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.914 14.371 0.670 1.00 0.00 H new ATOM 163 N VAL A 16 -10.659 12.910 2.314 1.00 0.00 N ATOM 164 CA VAL A 16 -10.986 12.539 3.681 1.00 0.00 C ATOM 165 C VAL A 16 -11.854 11.278 3.668 1.00 0.00 C ATOM 166 O VAL A 16 -11.680 10.393 4.504 1.00 0.00 O ATOM 167 CB VAL A 16 -11.651 13.715 4.398 1.00 0.00 C ATOM 168 CG1 VAL A 16 -11.873 13.400 5.879 1.00 0.00 C ATOM 169 CG2 VAL A 16 -10.832 14.996 4.226 1.00 0.00 C ATOM 0 H VAL A 16 -10.818 13.892 2.089 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.080 12.305 4.241 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.627 13.878 3.941 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.347 14.253 6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.516 12.525 5.972 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.914 13.198 6.356 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.327 15.817 4.745 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.836 14.850 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.749 15.235 3.166 1.00 0.00 H new ATOM 179 N ALA A 17 -12.769 11.238 2.711 1.00 0.00 N ATOM 180 CA ALA A 17 -13.664 10.101 2.579 1.00 0.00 C ATOM 181 C ALA A 17 -12.887 8.909 2.016 1.00 0.00 C ATOM 182 O ALA A 17 -12.805 7.860 2.653 1.00 0.00 O ATOM 183 CB ALA A 17 -14.855 10.488 1.701 1.00 0.00 C ATOM 0 H ALA A 17 -12.910 11.975 2.020 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.058 9.808 3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.526 9.635 1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.390 11.320 2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.499 10.786 0.715 1.00 0.00 H new ATOM 189 N VAL A 18 -12.338 9.110 0.827 1.00 0.00 N ATOM 190 CA VAL A 18 -11.571 8.065 0.171 1.00 0.00 C ATOM 191 C VAL A 18 -10.541 7.501 1.152 1.00 0.00 C ATOM 192 O VAL A 18 -10.178 6.328 1.071 1.00 0.00 O ATOM 193 CB VAL A 18 -10.938 8.607 -1.112 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.500 9.067 -0.863 1.00 0.00 C ATOM 195 CG2 VAL A 18 -10.995 7.568 -2.234 1.00 0.00 C ATOM 0 H VAL A 18 -12.409 9.981 0.301 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.223 7.243 -0.125 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.517 9.474 -1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.074 9.448 -1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.495 9.856 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.905 8.225 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.538 7.979 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.453 6.673 -1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.034 7.311 -2.439 1.00 0.00 H new ATOM 205 N LEU A 19 -10.100 8.362 2.058 1.00 0.00 N ATOM 206 CA LEU A 19 -9.120 7.964 3.054 1.00 0.00 C ATOM 207 C LEU A 19 -9.819 7.179 4.166 1.00 0.00 C ATOM 208 O LEU A 19 -9.290 6.182 4.654 1.00 0.00 O ATOM 209 CB LEU A 19 -8.342 9.182 3.556 1.00 0.00 C ATOM 210 CG LEU A 19 -7.376 9.819 2.557 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.767 11.103 3.125 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.303 8.821 2.118 1.00 0.00 C ATOM 0 H LEU A 19 -10.404 9.334 2.123 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.377 7.299 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.058 9.940 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.777 8.888 4.441 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.940 10.097 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.084 11.536 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.561 11.816 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.221 10.873 4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.629 9.300 1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.737 8.489 2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.777 7.961 1.645 1.00 0.00 H new ATOM 224 N LYS A 20 -10.998 7.659 4.534 1.00 0.00 N ATOM 225 CA LYS A 20 -11.775 7.014 5.579 1.00 0.00 C ATOM 226 C LYS A 20 -12.117 5.586 5.148 1.00 0.00 C ATOM 227 O LYS A 20 -11.977 4.648 5.930 1.00 0.00 O ATOM 228 CB LYS A 20 -13.000 7.859 5.934 1.00 0.00 C ATOM 229 CG LYS A 20 -13.241 7.867 7.445 1.00 0.00 C ATOM 230 CD LYS A 20 -13.011 9.263 8.029 1.00 0.00 C ATOM 231 CE LYS A 20 -12.390 9.177 9.425 1.00 0.00 C ATOM 232 NZ LYS A 20 -11.986 10.520 9.896 1.00 0.00 N ATOM 0 H LYS A 20 -11.434 8.487 4.127 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.191 6.939 6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.857 8.880 5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.879 7.464 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.260 7.544 7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.574 7.153 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.356 9.834 7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.958 9.800 8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.106 8.741 10.122 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.523 8.517 9.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.567 10.444 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.287 10.922 9.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.820 11.140 9.935 1.00 0.00 H new ATOM 246 N ARG A 21 -12.558 5.467 3.904 1.00 0.00 N ATOM 247 CA ARG A 21 -12.921 4.170 3.360 1.00 0.00 C ATOM 248 C ARG A 21 -11.691 3.262 3.287 1.00 0.00 C ATOM 249 O ARG A 21 -11.706 2.148 3.807 1.00 0.00 O ATOM 250 CB ARG A 21 -13.527 4.309 1.962 1.00 0.00 C ATOM 251 CG ARG A 21 -15.046 4.136 2.004 1.00 0.00 C ATOM 252 CD ARG A 21 -15.425 2.667 2.204 1.00 0.00 C ATOM 253 NE ARG A 21 -16.562 2.562 3.146 1.00 0.00 N ATOM 254 CZ ARG A 21 -17.279 1.446 3.336 1.00 0.00 C ATOM 255 NH1 ARG A 21 -16.983 0.334 2.649 1.00 0.00 N ATOM 256 NH2 ARG A 21 -18.293 1.442 4.212 1.00 0.00 N ATOM 0 H ARG A 21 -12.672 6.248 3.258 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.664 3.728 4.024 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.280 5.288 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.091 3.564 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.462 4.736 2.813 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.483 4.505 1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.692 2.218 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.570 2.111 2.589 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.815 3.391 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.212 0.337 1.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.529 -0.515 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.519 2.288 4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.839 0.592 4.357 1.00 0.00 H new ATOM 270 N ALA A 22 -10.656 3.773 2.638 1.00 0.00 N ATOM 271 CA ALA A 22 -9.420 3.023 2.490 1.00 0.00 C ATOM 272 C ALA A 22 -9.106 2.302 3.803 1.00 0.00 C ATOM 273 O ALA A 22 -8.998 1.078 3.832 1.00 0.00 O ATOM 274 CB ALA A 22 -8.296 3.968 2.061 1.00 0.00 C ATOM 0 H ALA A 22 -10.647 4.698 2.208 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.522 2.265 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.369 3.405 1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.554 4.432 1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.162 4.741 2.817 1.00 0.00 H new ATOM 280 N VAL A 23 -8.969 3.094 4.857 1.00 0.00 N ATOM 281 CA VAL A 23 -8.670 2.547 6.169 1.00 0.00 C ATOM 282 C VAL A 23 -9.501 1.281 6.391 1.00 0.00 C ATOM 283 O VAL A 23 -8.963 0.237 6.757 1.00 0.00 O ATOM 284 CB VAL A 23 -8.901 3.610 7.245 1.00 0.00 C ATOM 285 CG1 VAL A 23 -8.831 2.998 8.645 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.906 4.763 7.099 1.00 0.00 C ATOM 0 H VAL A 23 -9.060 4.110 4.829 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.620 2.262 6.233 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.904 4.014 7.107 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.999 3.775 9.391 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.597 2.229 8.744 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.848 2.553 8.799 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.092 5.505 7.876 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.890 4.381 7.198 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.026 5.226 6.119 1.00 0.00 H new ATOM 296 N GLU A 24 -10.798 1.416 6.160 1.00 0.00 N ATOM 297 CA GLU A 24 -11.709 0.296 6.331 1.00 0.00 C ATOM 298 C GLU A 24 -11.216 -0.915 5.536 1.00 0.00 C ATOM 299 O GLU A 24 -10.912 -1.958 6.112 1.00 0.00 O ATOM 300 CB GLU A 24 -13.132 0.679 5.920 1.00 0.00 C ATOM 301 CG GLU A 24 -13.584 1.955 6.633 1.00 0.00 C ATOM 302 CD GLU A 24 -15.110 2.033 6.702 1.00 0.00 C ATOM 303 OE1 GLU A 24 -15.710 2.370 5.659 1.00 0.00 O ATOM 304 OE2 GLU A 24 -15.643 1.754 7.798 1.00 0.00 O ATOM 0 H GLU A 24 -11.240 2.283 5.856 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.731 0.029 7.387 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.175 0.826 4.841 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.815 -0.136 6.158 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.169 1.979 7.641 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.195 2.827 6.107 1.00 0.00 H new ATOM 311 N LEU A 25 -11.152 -0.735 4.224 1.00 0.00 N ATOM 312 CA LEU A 25 -10.701 -1.800 3.345 1.00 0.00 C ATOM 313 C LEU A 25 -9.407 -2.400 3.899 1.00 0.00 C ATOM 314 O LEU A 25 -9.236 -3.618 3.904 1.00 0.00 O ATOM 315 CB LEU A 25 -10.576 -1.291 1.907 1.00 0.00 C ATOM 316 CG LEU A 25 -11.890 -0.961 1.196 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.647 -0.051 -0.010 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.639 -2.238 0.809 1.00 0.00 C ATOM 0 H LEU A 25 -11.405 0.132 3.750 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.437 -2.603 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.954 -0.396 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.048 -2.043 1.321 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.526 -0.412 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.597 0.168 -0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.187 0.879 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.984 -0.552 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.569 -1.976 0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.019 -2.834 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.863 -2.815 1.706 1.00 0.00 H new ATOM 330 N ASP A 26 -8.530 -1.517 4.352 1.00 0.00 N ATOM 331 CA ASP A 26 -7.257 -1.945 4.907 1.00 0.00 C ATOM 332 C ASP A 26 -7.510 -2.858 6.109 1.00 0.00 C ATOM 333 O ASP A 26 -6.742 -3.784 6.362 1.00 0.00 O ATOM 334 CB ASP A 26 -6.436 -0.747 5.389 1.00 0.00 C ATOM 335 CG ASP A 26 -4.987 -0.716 4.896 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.784 -1.055 3.711 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.117 -0.353 5.717 1.00 0.00 O ATOM 0 H ASP A 26 -8.675 -0.507 4.346 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.707 -2.469 4.125 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.933 0.168 5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.433 -0.742 6.479 1.00 0.00 H new ATOM 342 N ALA A 27 -8.590 -2.564 6.817 1.00 0.00 N ATOM 343 CA ALA A 27 -8.954 -3.347 7.986 1.00 0.00 C ATOM 344 C ALA A 27 -9.731 -4.588 7.541 1.00 0.00 C ATOM 345 O ALA A 27 -9.775 -5.586 8.259 1.00 0.00 O ATOM 346 CB ALA A 27 -9.755 -2.475 8.955 1.00 0.00 C ATOM 0 H ALA A 27 -9.225 -1.795 6.604 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.063 -3.687 8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.028 -3.062 9.832 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.149 -1.623 9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.659 -2.118 8.461 1.00 0.00 H new ATOM 352 N GLU A 28 -10.322 -4.485 6.360 1.00 0.00 N ATOM 353 CA GLU A 28 -11.094 -5.587 5.812 1.00 0.00 C ATOM 354 C GLU A 28 -10.174 -6.571 5.088 1.00 0.00 C ATOM 355 O GLU A 28 -10.631 -7.590 4.571 1.00 0.00 O ATOM 356 CB GLU A 28 -12.193 -5.076 4.878 1.00 0.00 C ATOM 357 CG GLU A 28 -13.198 -4.208 5.638 1.00 0.00 C ATOM 358 CD GLU A 28 -14.492 -4.978 5.909 1.00 0.00 C ATOM 359 OE1 GLU A 28 -15.198 -5.269 4.919 1.00 0.00 O ATOM 360 OE2 GLU A 28 -14.747 -5.258 7.100 1.00 0.00 O ATOM 0 H GLU A 28 -10.282 -3.656 5.767 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.578 -6.111 6.636 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.747 -4.498 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.709 -5.921 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.761 -3.881 6.581 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.419 -3.310 5.060 1.00 0.00 H new ATOM 367 N SER A 29 -8.893 -6.233 5.073 1.00 0.00 N ATOM 368 CA SER A 29 -7.904 -7.074 4.421 1.00 0.00 C ATOM 369 C SER A 29 -7.943 -6.851 2.908 1.00 0.00 C ATOM 370 O SER A 29 -7.230 -7.518 2.159 1.00 0.00 O ATOM 371 CB SER A 29 -8.137 -8.551 4.745 1.00 0.00 C ATOM 372 OG SER A 29 -8.996 -9.177 3.796 1.00 0.00 O ATOM 0 H SER A 29 -8.517 -5.388 5.502 1.00 0.00 H new ATOM 0 HA SER A 29 -6.919 -6.798 4.798 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.180 -9.073 4.767 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.571 -8.640 5.741 1.00 0.00 H new ATOM 0 HG SER A 29 -9.886 -8.769 3.841 1.00 0.00 H new ATOM 378 N ARG A 30 -8.782 -5.909 2.502 1.00 0.00 N ATOM 379 CA ARG A 30 -8.924 -5.590 1.091 1.00 0.00 C ATOM 380 C ARG A 30 -7.900 -4.528 0.683 1.00 0.00 C ATOM 381 O ARG A 30 -8.264 -3.489 0.134 1.00 0.00 O ATOM 382 CB ARG A 30 -10.332 -5.077 0.781 1.00 0.00 C ATOM 383 CG ARG A 30 -11.395 -6.030 1.331 1.00 0.00 C ATOM 384 CD ARG A 30 -12.803 -5.509 1.035 1.00 0.00 C ATOM 385 NE ARG A 30 -13.584 -6.540 0.317 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.918 -6.517 0.185 1.00 0.00 C ATOM 387 NH1 ARG A 30 -15.626 -5.515 0.722 1.00 0.00 N ATOM 388 NH2 ARG A 30 -15.542 -7.495 -0.484 1.00 0.00 N ATOM 0 H ARG A 30 -9.370 -5.356 3.125 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.751 -6.505 0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.466 -4.087 1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.456 -4.971 -0.297 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.268 -7.018 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.264 -6.145 2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.305 -5.244 1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.745 -4.601 0.434 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.076 -7.317 -0.104 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.150 -4.770 1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.641 -5.497 0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.002 -8.258 -0.893 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.557 -7.477 -0.584 1.00 0.00 H new ATOM 402 N TYR A 31 -6.641 -4.827 0.966 1.00 0.00 N ATOM 403 CA TYR A 31 -5.562 -3.911 0.634 1.00 0.00 C ATOM 404 C TYR A 31 -5.638 -3.482 -0.833 1.00 0.00 C ATOM 405 O TYR A 31 -5.341 -2.336 -1.164 1.00 0.00 O ATOM 406 CB TYR A 31 -4.264 -4.689 0.859 1.00 0.00 C ATOM 407 CG TYR A 31 -4.026 -5.093 2.315 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.130 -4.151 3.319 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.706 -6.400 2.625 1.00 0.00 C ATOM 410 CE1 TYR A 31 -3.905 -4.532 4.689 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.481 -6.780 3.996 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.592 -5.827 4.960 1.00 0.00 C ATOM 413 OH TYR A 31 -3.379 -6.186 6.255 1.00 0.00 O ATOM 0 H TYR A 31 -6.343 -5.690 1.421 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.621 -3.011 1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.279 -5.587 0.241 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.425 -4.082 0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.380 -3.129 3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.624 -7.137 1.840 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.983 -3.805 5.484 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.230 -7.799 4.253 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.165 -7.141 6.299 1.00 0.00 H new ATOM 423 N GLN A 32 -6.038 -4.427 -1.672 1.00 0.00 N ATOM 424 CA GLN A 32 -6.157 -4.161 -3.095 1.00 0.00 C ATOM 425 C GLN A 32 -7.164 -3.037 -3.343 1.00 0.00 C ATOM 426 O GLN A 32 -7.181 -2.439 -4.419 1.00 0.00 O ATOM 427 CB GLN A 32 -6.550 -5.427 -3.858 1.00 0.00 C ATOM 428 CG GLN A 32 -5.501 -5.779 -4.915 1.00 0.00 C ATOM 429 CD GLN A 32 -5.763 -5.024 -6.220 1.00 0.00 C ATOM 430 OE1 GLN A 32 -5.419 -3.739 -6.180 1.00 0.00 O flip ATOM 431 NE2 GLN A 32 -6.245 -5.571 -7.198 1.00 0.00 N flip ATOM 0 H GLN A 32 -6.283 -5.377 -1.393 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.184 -3.839 -3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.661 -6.257 -3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.519 -5.282 -4.336 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.507 -5.533 -4.542 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.515 -6.853 -5.103 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.486 -6.561 -7.161 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.407 -5.038 -8.053 1.00 0.00 H new ATOM 440 N GLN A 33 -7.980 -2.782 -2.331 1.00 0.00 N ATOM 441 CA GLN A 33 -8.988 -1.740 -2.425 1.00 0.00 C ATOM 442 C GLN A 33 -8.572 -0.522 -1.598 1.00 0.00 C ATOM 443 O GLN A 33 -8.803 0.616 -2.002 1.00 0.00 O ATOM 444 CB GLN A 33 -10.358 -2.260 -1.985 1.00 0.00 C ATOM 445 CG GLN A 33 -10.845 -3.375 -2.912 1.00 0.00 C ATOM 446 CD GLN A 33 -12.369 -3.348 -3.048 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.097 -3.953 -2.278 1.00 0.00 O ATOM 448 NE2 GLN A 33 -12.809 -2.615 -4.067 1.00 0.00 N ATOM 0 H GLN A 33 -7.963 -3.280 -1.441 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.070 -1.435 -3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.298 -2.633 -0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.078 -1.442 -1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.387 -3.262 -3.894 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.528 -4.342 -2.521 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.145 -2.134 -4.674 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.811 -2.534 -4.242 1.00 0.00 H new ATOM 457 N ALA A 34 -7.964 -0.803 -0.454 1.00 0.00 N ATOM 458 CA ALA A 34 -7.514 0.255 0.434 1.00 0.00 C ATOM 459 C ALA A 34 -6.340 0.992 -0.213 1.00 0.00 C ATOM 460 O ALA A 34 -6.010 2.109 0.182 1.00 0.00 O ATOM 461 CB ALA A 34 -7.149 -0.341 1.795 1.00 0.00 C ATOM 0 H ALA A 34 -7.773 -1.748 -0.122 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.309 0.982 0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.811 0.453 2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.024 -0.828 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.351 -1.073 1.669 1.00 0.00 H new ATOM 467 N LEU A 35 -5.741 0.337 -1.197 1.00 0.00 N ATOM 468 CA LEU A 35 -4.610 0.917 -1.902 1.00 0.00 C ATOM 469 C LEU A 35 -5.099 2.073 -2.777 1.00 0.00 C ATOM 470 O LEU A 35 -4.725 3.224 -2.556 1.00 0.00 O ATOM 471 CB LEU A 35 -3.852 -0.163 -2.678 1.00 0.00 C ATOM 472 CG LEU A 35 -2.475 0.237 -3.211 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.600 1.021 -4.519 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.680 1.007 -2.155 1.00 0.00 C ATOM 0 H LEU A 35 -6.017 -0.589 -1.523 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.892 1.333 -1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.731 -1.031 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.468 -0.478 -3.520 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.917 -0.673 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.607 1.293 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.098 0.404 -5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.184 1.925 -4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.705 1.279 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.223 1.911 -1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.544 0.381 -1.273 1.00 0.00 H new ATOM 486 N VAL A 36 -5.927 1.727 -3.752 1.00 0.00 N ATOM 487 CA VAL A 36 -6.470 2.722 -4.661 1.00 0.00 C ATOM 488 C VAL A 36 -7.053 3.881 -3.851 1.00 0.00 C ATOM 489 O VAL A 36 -6.753 5.044 -4.120 1.00 0.00 O ATOM 490 CB VAL A 36 -7.492 2.073 -5.597 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.034 0.677 -6.025 1.00 0.00 C ATOM 492 CG2 VAL A 36 -8.876 2.020 -4.946 1.00 0.00 C ATOM 0 H VAL A 36 -6.235 0.771 -3.932 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.683 3.131 -5.294 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.566 2.691 -6.492 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.778 0.238 -6.690 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.080 0.751 -6.547 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.917 0.046 -5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.583 1.554 -5.632 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.824 1.436 -4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.208 3.032 -4.714 1.00 0.00 H new ATOM 502 N CYS A 37 -7.876 3.525 -2.876 1.00 0.00 N ATOM 503 CA CYS A 37 -8.504 4.522 -2.025 1.00 0.00 C ATOM 504 C CYS A 37 -7.410 5.429 -1.460 1.00 0.00 C ATOM 505 O CYS A 37 -7.448 6.645 -1.646 1.00 0.00 O ATOM 506 CB CYS A 37 -9.338 3.876 -0.917 1.00 0.00 C ATOM 507 SG CYS A 37 -10.664 2.848 -1.650 1.00 0.00 S ATOM 0 H CYS A 37 -8.123 2.560 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.201 5.118 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.700 3.262 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.774 4.647 -0.282 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.247 1.623 -1.770 1.00 0.00 H new ATOM 513 N TYR A 38 -6.460 4.804 -0.780 1.00 0.00 N ATOM 514 CA TYR A 38 -5.356 5.540 -0.186 1.00 0.00 C ATOM 515 C TYR A 38 -4.712 6.480 -1.207 1.00 0.00 C ATOM 516 O TYR A 38 -4.401 7.627 -0.890 1.00 0.00 O ATOM 517 CB TYR A 38 -4.330 4.489 0.240 1.00 0.00 C ATOM 518 CG TYR A 38 -4.470 4.036 1.695 1.00 0.00 C ATOM 519 CD1 TYR A 38 -4.754 4.959 2.681 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.313 2.704 2.021 1.00 0.00 C ATOM 521 CE1 TYR A 38 -4.886 4.533 4.050 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.445 2.278 3.390 1.00 0.00 C ATOM 523 CZ TYR A 38 -4.725 3.213 4.337 1.00 0.00 C ATOM 524 OH TYR A 38 -4.850 2.811 5.630 1.00 0.00 O ATOM 0 H TYR A 38 -6.432 3.796 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.704 6.147 0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.424 3.620 -0.411 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.328 4.892 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.877 6.001 2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.091 1.982 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.108 5.245 4.831 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.324 1.239 3.659 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.648 1.854 5.696 1.00 0.00 H new ATOM 534 N GLN A 39 -4.531 5.959 -2.412 1.00 0.00 N ATOM 535 CA GLN A 39 -3.930 6.738 -3.481 1.00 0.00 C ATOM 536 C GLN A 39 -4.885 7.844 -3.934 1.00 0.00 C ATOM 537 O GLN A 39 -4.457 8.964 -4.210 1.00 0.00 O ATOM 538 CB GLN A 39 -3.532 5.842 -4.655 1.00 0.00 C ATOM 539 CG GLN A 39 -2.618 4.706 -4.192 1.00 0.00 C ATOM 540 CD GLN A 39 -1.190 4.908 -4.702 1.00 0.00 C ATOM 541 OE1 GLN A 39 -0.870 4.647 -5.850 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.352 5.388 -3.788 1.00 0.00 N ATOM 0 H GLN A 39 -4.790 5.007 -2.671 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.022 7.204 -3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.426 5.427 -5.120 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.024 6.436 -5.415 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.615 4.658 -3.103 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.005 3.753 -4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.685 5.585 -2.844 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.624 5.559 -4.031 1.00 0.00 H new ATOM 551 N GLU A 40 -6.160 7.491 -3.997 1.00 0.00 N ATOM 552 CA GLU A 40 -7.180 8.440 -4.412 1.00 0.00 C ATOM 553 C GLU A 40 -7.122 9.697 -3.541 1.00 0.00 C ATOM 554 O GLU A 40 -7.239 10.812 -4.046 1.00 0.00 O ATOM 555 CB GLU A 40 -8.571 7.805 -4.366 1.00 0.00 C ATOM 556 CG GLU A 40 -8.650 6.590 -5.292 1.00 0.00 C ATOM 557 CD GLU A 40 -9.596 6.854 -6.465 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.506 7.968 -7.026 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.388 5.938 -6.773 1.00 0.00 O ATOM 0 H GLU A 40 -6.511 6.561 -3.768 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.982 8.728 -5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.804 7.504 -3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.320 8.540 -4.660 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.656 6.351 -5.669 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.995 5.722 -4.730 1.00 0.00 H new ATOM 566 N GLY A 41 -6.941 9.473 -2.247 1.00 0.00 N ATOM 567 CA GLY A 41 -6.866 10.574 -1.301 1.00 0.00 C ATOM 568 C GLY A 41 -5.544 11.331 -1.445 1.00 0.00 C ATOM 569 O GLY A 41 -5.529 12.561 -1.476 1.00 0.00 O ATOM 0 H GLY A 41 -6.844 8.546 -1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.700 11.257 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.962 10.192 -0.285 1.00 0.00 H new ATOM 573 N ILE A 42 -4.466 10.566 -1.530 1.00 0.00 N ATOM 574 CA ILE A 42 -3.143 11.149 -1.671 1.00 0.00 C ATOM 575 C ILE A 42 -3.144 12.130 -2.845 1.00 0.00 C ATOM 576 O ILE A 42 -2.807 13.301 -2.681 1.00 0.00 O ATOM 577 CB ILE A 42 -2.083 10.052 -1.787 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.790 9.426 -0.421 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.815 10.583 -2.457 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.532 7.924 -0.551 1.00 0.00 C ATOM 0 H ILE A 42 -4.482 9.546 -1.504 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.882 11.719 -0.779 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.478 9.262 -2.426 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.922 9.910 0.026 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.632 9.597 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.078 9.783 -2.527 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.056 10.943 -3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.406 11.402 -1.865 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.326 7.504 0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.411 7.439 -0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.675 7.757 -1.203 1.00 0.00 H new ATOM 592 N ASP A 43 -3.527 11.614 -4.004 1.00 0.00 N ATOM 593 CA ASP A 43 -3.577 12.429 -5.206 1.00 0.00 C ATOM 594 C ASP A 43 -4.374 13.703 -4.920 1.00 0.00 C ATOM 595 O ASP A 43 -3.985 14.791 -5.342 1.00 0.00 O ATOM 596 CB ASP A 43 -4.270 11.684 -6.349 1.00 0.00 C ATOM 597 CG ASP A 43 -3.604 11.836 -7.718 1.00 0.00 C ATOM 598 OD1 ASP A 43 -3.818 12.900 -8.338 1.00 0.00 O ATOM 599 OD2 ASP A 43 -2.896 10.885 -8.113 1.00 0.00 O ATOM 0 H ASP A 43 -3.806 10.642 -4.136 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.553 12.663 -5.497 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.313 10.624 -6.098 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.299 12.036 -6.421 1.00 0.00 H new ATOM 604 N MET A 44 -5.476 13.526 -4.205 1.00 0.00 N ATOM 605 CA MET A 44 -6.331 14.649 -3.858 1.00 0.00 C ATOM 606 C MET A 44 -5.621 15.602 -2.895 1.00 0.00 C ATOM 607 O MET A 44 -5.612 16.813 -3.109 1.00 0.00 O ATOM 608 CB MET A 44 -7.616 14.130 -3.209 1.00 0.00 C ATOM 609 CG MET A 44 -8.640 13.720 -4.269 1.00 0.00 C ATOM 610 SD MET A 44 -10.212 13.375 -3.499 1.00 0.00 S ATOM 611 CE MET A 44 -10.087 11.604 -3.319 1.00 0.00 C ATOM 0 H MET A 44 -5.796 12.622 -3.857 1.00 0.00 H new ATOM 0 HA MET A 44 -6.569 15.196 -4.770 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.386 13.276 -2.571 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.041 14.902 -2.567 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.753 14.517 -5.004 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.287 12.839 -4.805 1.00 0.00 H new ATOM 0 HE1 MET A 44 -11.008 11.217 -2.883 1.00 0.00 H new ATOM 0 HE2 MET A 44 -9.929 11.149 -4.297 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.247 11.363 -2.667 1.00 0.00 H new ATOM 621 N LEU A 45 -5.043 15.019 -1.855 1.00 0.00 N ATOM 622 CA LEU A 45 -4.332 15.802 -0.858 1.00 0.00 C ATOM 623 C LEU A 45 -3.184 16.556 -1.532 1.00 0.00 C ATOM 624 O LEU A 45 -3.060 17.770 -1.377 1.00 0.00 O ATOM 625 CB LEU A 45 -3.884 14.911 0.303 1.00 0.00 C ATOM 626 CG LEU A 45 -5.003 14.286 1.139 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.589 12.912 1.669 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.438 15.227 2.264 1.00 0.00 C ATOM 0 H LEU A 45 -5.052 14.014 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.992 16.550 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.266 14.108 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.250 15.501 0.964 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.868 14.135 0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.402 12.490 2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.368 12.251 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.702 13.015 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.234 14.759 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.589 15.432 2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.802 16.161 1.837 1.00 0.00 H new ATOM 640 N LEU A 46 -2.375 15.806 -2.266 1.00 0.00 N ATOM 641 CA LEU A 46 -1.242 16.390 -2.964 1.00 0.00 C ATOM 642 C LEU A 46 -1.648 17.747 -3.541 1.00 0.00 C ATOM 643 O LEU A 46 -1.027 18.765 -3.237 1.00 0.00 O ATOM 644 CB LEU A 46 -0.698 15.415 -4.010 1.00 0.00 C ATOM 645 CG LEU A 46 0.519 14.589 -3.589 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.099 13.822 -4.779 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.568 15.468 -2.907 1.00 0.00 C ATOM 0 H LEU A 46 -2.482 14.799 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.420 16.571 -2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.498 14.730 -4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.436 15.981 -4.904 1.00 0.00 H new ATOM 0 HG LEU A 46 0.194 13.849 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.963 13.243 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.342 13.149 -5.182 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.406 14.527 -5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.423 14.856 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.895 16.246 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.135 15.929 -2.019 1.00 0.00 H new ATOM 659 N GLN A 47 -2.687 17.719 -4.362 1.00 0.00 N ATOM 660 CA GLN A 47 -3.183 18.935 -4.984 1.00 0.00 C ATOM 661 C GLN A 47 -3.602 19.945 -3.914 1.00 0.00 C ATOM 662 O GLN A 47 -3.381 21.146 -4.068 1.00 0.00 O ATOM 663 CB GLN A 47 -4.342 18.631 -5.935 1.00 0.00 C ATOM 664 CG GLN A 47 -3.924 17.618 -7.003 1.00 0.00 C ATOM 665 CD GLN A 47 -4.229 18.143 -8.407 1.00 0.00 C ATOM 666 OE1 GLN A 47 -5.369 18.375 -8.777 1.00 0.00 O ATOM 667 NE2 GLN A 47 -3.151 18.318 -9.165 1.00 0.00 N ATOM 0 H GLN A 47 -3.199 16.873 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.378 19.373 -5.574 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.188 18.240 -5.370 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.676 19.552 -6.413 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.858 17.408 -6.913 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.449 16.676 -6.841 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.226 18.104 -8.793 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.249 18.666 -10.119 1.00 0.00 H new ATOM 676 N VAL A 48 -4.201 19.422 -2.854 1.00 0.00 N ATOM 677 CA VAL A 48 -4.653 20.264 -1.759 1.00 0.00 C ATOM 678 C VAL A 48 -3.447 20.961 -1.125 1.00 0.00 C ATOM 679 O VAL A 48 -3.451 22.178 -0.950 1.00 0.00 O ATOM 680 CB VAL A 48 -5.457 19.432 -0.757 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.882 20.280 0.443 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.669 18.785 -1.430 1.00 0.00 C ATOM 0 H VAL A 48 -4.384 18.426 -2.730 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.322 21.042 -2.127 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.812 18.633 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.452 19.665 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.996 20.671 0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.501 21.109 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.223 18.200 -0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.316 19.561 -1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.333 18.132 -2.236 1.00 0.00 H new ATOM 692 N LEU A 49 -2.444 20.159 -0.799 1.00 0.00 N ATOM 693 CA LEU A 49 -1.235 20.684 -0.189 1.00 0.00 C ATOM 694 C LEU A 49 -0.641 21.766 -1.093 1.00 0.00 C ATOM 695 O LEU A 49 -0.193 22.806 -0.611 1.00 0.00 O ATOM 696 CB LEU A 49 -0.260 19.549 0.132 1.00 0.00 C ATOM 697 CG LEU A 49 0.750 19.827 1.247 1.00 0.00 C ATOM 698 CD1 LEU A 49 1.999 18.959 1.083 1.00 0.00 C ATOM 699 CD2 LEU A 49 1.092 21.317 1.317 1.00 0.00 C ATOM 0 H LEU A 49 -2.444 19.150 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.465 21.156 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.838 18.666 0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.290 19.302 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 49 0.293 19.557 2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.701 19.176 1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.718 17.906 1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.469 19.175 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.812 21.488 2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.522 21.637 0.368 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.186 21.889 1.515 1.00 0.00 H new ATOM 835 N ARG A 58 0.176 22.592 5.772 1.00 0.00 N ATOM 836 CA ARG A 58 1.175 21.895 4.980 1.00 0.00 C ATOM 837 C ARG A 58 1.814 20.772 5.800 1.00 0.00 C ATOM 838 O ARG A 58 1.973 19.655 5.310 1.00 0.00 O ATOM 839 CB ARG A 58 2.268 22.854 4.503 1.00 0.00 C ATOM 840 CG ARG A 58 1.747 23.771 3.395 1.00 0.00 C ATOM 841 CD ARG A 58 2.158 25.224 3.647 1.00 0.00 C ATOM 842 NE ARG A 58 2.681 25.825 2.400 1.00 0.00 N ATOM 843 CZ ARG A 58 3.828 25.459 1.814 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.580 24.492 2.357 1.00 0.00 N ATOM 845 NH2 ARG A 58 4.225 26.061 0.684 1.00 0.00 N ATOM 0 HA ARG A 58 0.672 21.473 4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.621 23.455 5.341 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.122 22.284 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 58 2.136 23.441 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.661 23.701 3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.302 25.796 4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.918 25.266 4.427 1.00 0.00 H new ATOM 0 HE ARG A 58 2.134 26.564 1.959 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.279 24.034 3.217 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.454 24.214 1.910 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.653 26.798 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.099 25.782 0.238 1.00 0.00 H new ATOM 859 N CYS A 59 2.162 21.108 7.033 1.00 0.00 N ATOM 860 CA CYS A 59 2.780 20.142 7.926 1.00 0.00 C ATOM 861 C CYS A 59 1.830 18.952 8.078 1.00 0.00 C ATOM 862 O CYS A 59 2.210 17.812 7.818 1.00 0.00 O ATOM 863 CB CYS A 59 3.135 20.766 9.277 1.00 0.00 C ATOM 864 SG CYS A 59 4.739 20.113 9.866 1.00 0.00 S ATOM 0 H CYS A 59 2.028 22.036 7.435 1.00 0.00 H new ATOM 0 HA CYS A 59 3.723 19.800 7.500 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.187 21.851 9.183 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.354 20.546 10.005 1.00 0.00 H new ATOM 0 HG CYS A 59 5.032 20.651 11.013 1.00 0.00 H new ATOM 870 N VAL A 60 0.612 19.259 8.500 1.00 0.00 N ATOM 871 CA VAL A 60 -0.396 18.230 8.690 1.00 0.00 C ATOM 872 C VAL A 60 -0.556 17.433 7.394 1.00 0.00 C ATOM 873 O VAL A 60 -0.477 16.206 7.402 1.00 0.00 O ATOM 874 CB VAL A 60 -1.705 18.861 9.169 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.807 17.808 9.297 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.503 19.606 10.491 1.00 0.00 C ATOM 0 H VAL A 60 0.301 20.206 8.716 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.085 17.530 9.466 1.00 0.00 H new ATOM 0 HB VAL A 60 -2.021 19.587 8.420 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.726 18.283 9.639 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.979 17.341 8.327 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.502 17.048 10.016 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.448 20.045 10.809 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.152 18.909 11.252 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.764 20.396 10.354 1.00 0.00 H new ATOM 886 N LEU A 61 -0.779 18.164 6.311 1.00 0.00 N ATOM 887 CA LEU A 61 -0.951 17.541 5.010 1.00 0.00 C ATOM 888 C LEU A 61 0.233 16.612 4.733 1.00 0.00 C ATOM 889 O LEU A 61 0.062 15.399 4.621 1.00 0.00 O ATOM 890 CB LEU A 61 -1.164 18.604 3.931 1.00 0.00 C ATOM 891 CG LEU A 61 -2.570 19.202 3.846 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.580 20.458 2.972 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.581 18.160 3.364 1.00 0.00 C ATOM 0 H LEU A 61 -0.844 19.182 6.308 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.850 16.924 4.999 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.456 19.415 4.103 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.918 18.166 2.964 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.873 19.505 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.591 20.863 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.909 21.203 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.247 20.204 1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.572 18.611 3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.293 17.804 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.600 17.322 4.060 1.00 0.00 H new ATOM 905 N ARG A 62 1.407 17.217 4.631 1.00 0.00 N ATOM 906 CA ARG A 62 2.619 16.460 4.370 1.00 0.00 C ATOM 907 C ARG A 62 2.690 15.238 5.288 1.00 0.00 C ATOM 908 O ARG A 62 3.223 14.198 4.903 1.00 0.00 O ATOM 909 CB ARG A 62 3.865 17.322 4.585 1.00 0.00 C ATOM 910 CG ARG A 62 4.119 18.228 3.378 1.00 0.00 C ATOM 911 CD ARG A 62 5.536 18.805 3.414 1.00 0.00 C ATOM 912 NE ARG A 62 6.403 18.075 2.462 1.00 0.00 N ATOM 913 CZ ARG A 62 7.613 18.498 2.072 1.00 0.00 C ATOM 914 NH1 ARG A 62 8.107 19.648 2.551 1.00 0.00 N ATOM 915 NH2 ARG A 62 8.330 17.771 1.204 1.00 0.00 N ATOM 0 H ARG A 62 1.545 18.223 4.724 1.00 0.00 H new ATOM 0 HA ARG A 62 2.589 16.137 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.741 17.930 5.481 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.731 16.681 4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 62 3.976 17.662 2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.392 19.040 3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.513 19.865 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.943 18.729 4.422 1.00 0.00 H new ATOM 0 HE ARG A 62 6.058 17.195 2.079 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.562 20.201 3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.028 19.970 2.254 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.955 16.895 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.251 18.093 0.907 1.00 0.00 H new ATOM 929 N THR A 63 2.144 15.403 6.484 1.00 0.00 N ATOM 930 CA THR A 63 2.138 14.327 7.459 1.00 0.00 C ATOM 931 C THR A 63 1.054 13.302 7.117 1.00 0.00 C ATOM 932 O THR A 63 1.219 12.110 7.372 1.00 0.00 O ATOM 933 CB THR A 63 1.970 14.947 8.848 1.00 0.00 C ATOM 934 OG1 THR A 63 3.305 15.110 9.319 1.00 0.00 O ATOM 935 CG2 THR A 63 1.337 13.979 9.849 1.00 0.00 C ATOM 0 H THR A 63 1.702 16.267 6.800 1.00 0.00 H new ATOM 0 HA THR A 63 3.079 13.776 7.444 1.00 0.00 H new ATOM 0 HB THR A 63 1.355 15.844 8.773 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.290 15.508 10.214 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.241 14.469 10.818 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.351 13.681 9.493 1.00 0.00 H new ATOM 0 HG23 THR A 63 1.968 13.096 9.950 1.00 0.00 H new ATOM 943 N LYS A 64 -0.030 13.805 6.543 1.00 0.00 N ATOM 944 CA LYS A 64 -1.140 12.948 6.163 1.00 0.00 C ATOM 945 C LYS A 64 -0.793 12.217 4.865 1.00 0.00 C ATOM 946 O LYS A 64 -0.782 10.988 4.824 1.00 0.00 O ATOM 947 CB LYS A 64 -2.437 13.755 6.086 1.00 0.00 C ATOM 948 CG LYS A 64 -3.357 13.430 7.265 1.00 0.00 C ATOM 949 CD LYS A 64 -4.785 13.905 6.994 1.00 0.00 C ATOM 950 CE LYS A 64 -5.225 14.939 8.033 1.00 0.00 C ATOM 951 NZ LYS A 64 -6.690 15.144 7.972 1.00 0.00 N ATOM 0 H LYS A 64 -0.163 14.794 6.332 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.310 12.185 6.923 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.207 14.820 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.950 13.537 5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.356 12.355 7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.977 13.906 8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.845 14.339 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.465 13.053 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.940 14.605 9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.712 15.884 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.972 15.848 8.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.954 15.483 7.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.175 14.244 8.165 1.00 0.00 H new ATOM 965 N ILE A 65 -0.518 13.004 3.835 1.00 0.00 N ATOM 966 CA ILE A 65 -0.172 12.447 2.538 1.00 0.00 C ATOM 967 C ILE A 65 0.845 11.319 2.728 1.00 0.00 C ATOM 968 O ILE A 65 0.553 10.160 2.436 1.00 0.00 O ATOM 969 CB ILE A 65 0.304 13.550 1.591 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.883 14.309 0.994 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.225 12.984 0.508 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.571 15.802 0.865 1.00 0.00 C ATOM 0 H ILE A 65 -0.528 14.023 3.872 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.051 12.009 2.064 1.00 0.00 H new ATOM 0 HB ILE A 65 0.888 14.267 2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.126 13.899 0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.762 14.171 1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.549 13.789 -0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.096 12.525 0.975 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.687 12.234 -0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.431 16.318 0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.353 16.214 1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.293 15.938 0.215 1.00 0.00 H new ATOM 984 N SER A 66 2.017 11.698 3.216 1.00 0.00 N ATOM 985 CA SER A 66 3.078 10.733 3.448 1.00 0.00 C ATOM 986 C SER A 66 2.545 9.557 4.269 1.00 0.00 C ATOM 987 O SER A 66 2.700 8.401 3.877 1.00 0.00 O ATOM 988 CB SER A 66 4.267 11.381 4.160 1.00 0.00 C ATOM 989 OG SER A 66 5.309 10.445 4.419 1.00 0.00 O ATOM 0 H SER A 66 2.255 12.660 3.457 1.00 0.00 H new ATOM 0 HA SER A 66 3.424 10.367 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.655 12.196 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 66 3.932 11.819 5.100 1.00 0.00 H new ATOM 0 HG SER A 66 6.050 10.898 4.873 1.00 0.00 H new ATOM 995 N GLY A 67 1.929 9.892 5.393 1.00 0.00 N ATOM 996 CA GLY A 67 1.373 8.878 6.272 1.00 0.00 C ATOM 997 C GLY A 67 0.485 7.905 5.494 1.00 0.00 C ATOM 998 O GLY A 67 0.413 6.722 5.827 1.00 0.00 O ATOM 0 H GLY A 67 1.803 10.852 5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.181 8.330 6.758 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.792 9.355 7.061 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.169 8.438 4.473 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.050 7.631 3.645 1.00 0.00 C ATOM 1004 C TYR A 68 -0.286 7.014 2.472 1.00 0.00 C ATOM 1005 O TYR A 68 -0.749 6.051 1.862 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.111 8.589 3.100 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.075 9.119 4.163 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.788 8.237 4.950 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.232 10.480 4.334 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.695 8.737 5.950 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.140 10.979 5.335 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.827 10.083 6.093 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.683 10.554 7.038 1.00 0.00 O ATOM 0 H TYR A 68 -0.107 9.419 4.200 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.482 6.815 4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.613 9.433 2.623 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.684 8.078 2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.665 7.172 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.675 11.170 3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.258 8.058 6.573 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.272 12.041 5.480 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.733 9.917 7.781 1.00 0.00 H new ATOM 1023 N MET A 69 0.872 7.594 2.190 1.00 0.00 N ATOM 1024 CA MET A 69 1.704 7.113 1.101 1.00 0.00 C ATOM 1025 C MET A 69 2.442 5.833 1.498 1.00 0.00 C ATOM 1026 O MET A 69 2.596 4.923 0.685 1.00 0.00 O ATOM 1027 CB MET A 69 2.721 8.192 0.721 1.00 0.00 C ATOM 1028 CG MET A 69 2.054 9.322 -0.066 1.00 0.00 C ATOM 1029 SD MET A 69 3.127 9.864 -1.385 1.00 0.00 S ATOM 1030 CE MET A 69 2.893 8.527 -2.545 1.00 0.00 C ATOM 0 H MET A 69 1.253 8.393 2.697 1.00 0.00 H new ATOM 0 HA MET A 69 1.062 6.890 0.249 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.183 8.595 1.622 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.519 7.750 0.124 1.00 0.00 H new ATOM 0 HG2 MET A 69 1.104 8.979 -0.477 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.831 10.157 0.599 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.863 8.132 -2.846 1.00 0.00 H new ATOM 0 HE2 MET A 69 2.309 7.735 -2.075 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.363 8.896 -3.423 1.00 0.00 H new ATOM 1040 N ASP A 70 2.879 5.804 2.749 1.00 0.00 N ATOM 1041 CA ASP A 70 3.597 4.650 3.264 1.00 0.00 C ATOM 1042 C ASP A 70 2.671 3.433 3.255 1.00 0.00 C ATOM 1043 O ASP A 70 3.001 2.401 2.672 1.00 0.00 O ATOM 1044 CB ASP A 70 4.055 4.885 4.704 1.00 0.00 C ATOM 1045 CG ASP A 70 5.057 3.860 5.240 1.00 0.00 C ATOM 1046 OD1 ASP A 70 4.597 2.761 5.619 1.00 0.00 O ATOM 1047 OD2 ASP A 70 6.260 4.198 5.257 1.00 0.00 O ATOM 0 H ASP A 70 2.750 6.561 3.421 1.00 0.00 H new ATOM 0 HA ASP A 70 4.469 4.485 2.631 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.503 5.877 4.770 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.179 4.887 5.352 1.00 0.00 H new ATOM 1052 N ARG A 71 1.529 3.593 3.908 1.00 0.00 N ATOM 1053 CA ARG A 71 0.552 2.519 3.982 1.00 0.00 C ATOM 1054 C ARG A 71 0.217 2.009 2.579 1.00 0.00 C ATOM 1055 O ARG A 71 0.029 0.810 2.380 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.733 2.990 4.666 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.633 1.804 5.017 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.835 0.694 5.703 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.698 -0.030 6.664 1.00 0.00 N ATOM 1060 CZ ARG A 71 -2.050 0.448 7.865 1.00 0.00 C ATOM 1061 NH1 ARG A 71 -1.616 1.653 8.260 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -2.837 -0.278 8.671 1.00 0.00 N ATOM 0 H ARG A 71 1.258 4.450 4.391 1.00 0.00 H new ATOM 0 HA ARG A 71 0.989 1.713 4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.485 3.544 5.572 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.268 3.676 4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.439 2.136 5.672 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.098 1.416 4.111 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.446 0.001 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.024 1.120 6.222 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.046 -0.950 6.395 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.018 2.206 7.646 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.884 2.017 9.174 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.168 -1.195 8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.105 0.086 9.585 1.00 0.00 H new ATOM 1076 N ALA A 72 0.153 2.944 1.643 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.156 2.604 0.265 1.00 0.00 C ATOM 1078 C ALA A 72 0.996 1.788 -0.325 1.00 0.00 C ATOM 1079 O ALA A 72 0.802 0.651 -0.752 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.431 3.883 -0.528 1.00 0.00 C ATOM 0 H ALA A 72 0.310 3.938 1.812 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.055 1.990 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.663 3.627 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.277 4.410 -0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.450 4.524 -0.502 1.00 0.00 H new ATOM 1086 N GLU A 73 2.171 2.401 -0.331 1.00 0.00 N ATOM 1087 CA GLU A 73 3.354 1.747 -0.862 1.00 0.00 C ATOM 1088 C GLU A 73 3.402 0.287 -0.407 1.00 0.00 C ATOM 1089 O GLU A 73 3.252 -0.625 -1.218 1.00 0.00 O ATOM 1090 CB GLU A 73 4.625 2.492 -0.449 1.00 0.00 C ATOM 1091 CG GLU A 73 5.107 3.417 -1.568 1.00 0.00 C ATOM 1092 CD GLU A 73 6.615 3.656 -1.471 1.00 0.00 C ATOM 1093 OE1 GLU A 73 7.340 2.650 -1.311 1.00 0.00 O ATOM 1094 OE2 GLU A 73 7.009 4.839 -1.558 1.00 0.00 O ATOM 0 H GLU A 73 2.328 3.344 0.024 1.00 0.00 H new ATOM 0 HA GLU A 73 3.299 1.767 -1.950 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.433 3.075 0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.408 1.774 -0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.866 2.978 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.580 4.369 -1.510 1.00 0.00 H new ATOM 1101 N ASN A 74 3.611 0.111 0.890 1.00 0.00 N ATOM 1102 CA ASN A 74 3.681 -1.223 1.462 1.00 0.00 C ATOM 1103 C ASN A 74 2.643 -2.119 0.784 1.00 0.00 C ATOM 1104 O ASN A 74 2.971 -3.206 0.310 1.00 0.00 O ATOM 1105 CB ASN A 74 3.375 -1.195 2.961 1.00 0.00 C ATOM 1106 CG ASN A 74 4.518 -1.816 3.766 1.00 0.00 C ATOM 1107 OD1 ASN A 74 4.514 -2.990 4.097 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.496 -0.964 4.062 1.00 0.00 N ATOM 0 H ASN A 74 3.734 0.870 1.560 1.00 0.00 H new ATOM 0 HA ASN A 74 4.690 -1.605 1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.215 -0.166 3.284 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.450 -1.738 3.157 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.305 -1.281 4.597 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.437 0.007 3.754 1.00 0.00 H new ATOM 1115 N ILE A 75 1.412 -1.630 0.759 1.00 0.00 N ATOM 1116 CA ILE A 75 0.324 -2.374 0.146 1.00 0.00 C ATOM 1117 C ILE A 75 0.681 -2.686 -1.308 1.00 0.00 C ATOM 1118 O ILE A 75 0.842 -3.849 -1.675 1.00 0.00 O ATOM 1119 CB ILE A 75 -0.997 -1.619 0.306 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.516 -1.720 1.742 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -2.032 -2.102 -0.712 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.743 -0.829 1.946 1.00 0.00 C ATOM 0 H ILE A 75 1.144 -0.728 1.153 1.00 0.00 H new ATOM 0 HA ILE A 75 0.183 -3.329 0.652 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.814 -0.564 0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.772 -2.755 1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.730 -1.427 2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -2.961 -1.549 -0.576 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.655 -1.936 -1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.218 -3.166 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -3.092 -0.920 2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.477 0.208 1.743 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.536 -1.140 1.266 1.00 0.00 H new ATOM 1134 N LYS A 76 0.794 -1.628 -2.097 1.00 0.00 N ATOM 1135 CA LYS A 76 1.130 -1.775 -3.503 1.00 0.00 C ATOM 1136 C LYS A 76 2.228 -2.830 -3.654 1.00 0.00 C ATOM 1137 O LYS A 76 2.065 -3.800 -4.392 1.00 0.00 O ATOM 1138 CB LYS A 76 1.491 -0.419 -4.113 1.00 0.00 C ATOM 1139 CG LYS A 76 0.307 0.169 -4.883 1.00 0.00 C ATOM 1140 CD LYS A 76 0.737 0.640 -6.274 1.00 0.00 C ATOM 1141 CE LYS A 76 1.337 2.046 -6.216 1.00 0.00 C ATOM 1142 NZ LYS A 76 2.812 1.985 -6.313 1.00 0.00 N ATOM 0 H LYS A 76 0.659 -0.665 -1.789 1.00 0.00 H new ATOM 0 HA LYS A 76 0.267 -2.131 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.794 0.269 -3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.344 -0.533 -4.782 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.479 -0.580 -4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.114 1.006 -4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.469 -0.055 -6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.122 0.635 -6.945 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.938 2.652 -7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.048 2.533 -5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 3.213 2.922 -6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.176 1.291 -5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.085 1.699 -7.275 1.00 0.00 H new ATOM 1156 N LYS A 77 3.322 -2.604 -2.941 1.00 0.00 N ATOM 1157 CA LYS A 77 4.447 -3.523 -2.986 1.00 0.00 C ATOM 1158 C LYS A 77 3.950 -4.945 -2.719 1.00 0.00 C ATOM 1159 O LYS A 77 4.333 -5.882 -3.417 1.00 0.00 O ATOM 1160 CB LYS A 77 5.550 -3.066 -2.029 1.00 0.00 C ATOM 1161 CG LYS A 77 6.455 -2.026 -2.691 1.00 0.00 C ATOM 1162 CD LYS A 77 5.882 -0.617 -2.527 1.00 0.00 C ATOM 1163 CE LYS A 77 4.873 -0.303 -3.633 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.412 0.728 -4.549 1.00 0.00 N ATOM 0 H LYS A 77 3.453 -1.798 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 77 4.898 -3.525 -3.978 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.103 -2.644 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.145 -3.925 -1.717 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.451 -2.071 -2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.565 -2.257 -3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.399 -0.528 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.691 0.113 -2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.643 -1.210 -4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.939 0.046 -3.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 5.062 0.553 -5.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.102 1.669 -4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.451 0.687 -4.545 1.00 0.00 H new ATOM 1178 N TYR A 78 3.104 -5.061 -1.706 1.00 0.00 N ATOM 1179 CA TYR A 78 2.550 -6.353 -1.338 1.00 0.00 C ATOM 1180 C TYR A 78 1.572 -6.854 -2.402 1.00 0.00 C ATOM 1181 O TYR A 78 1.425 -8.059 -2.597 1.00 0.00 O ATOM 1182 CB TYR A 78 1.790 -6.128 -0.029 1.00 0.00 C ATOM 1183 CG TYR A 78 0.566 -7.030 0.142 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.730 -8.363 0.461 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.702 -6.511 -0.023 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.422 -9.212 0.622 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -1.854 -7.360 0.138 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.657 -8.669 0.453 1.00 0.00 C ATOM 1189 OH TYR A 78 -2.745 -9.471 0.605 1.00 0.00 O ATOM 0 H TYR A 78 2.789 -4.282 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 78 3.341 -7.096 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.470 -6.293 0.807 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.471 -5.087 0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.722 -8.769 0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.830 -5.468 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.308 -10.257 0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.852 -6.967 0.012 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.560 -8.948 0.456 1.00 0.00 H new ATOM 1199 N LEU A 79 0.929 -5.903 -3.064 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.031 -6.233 -4.104 1.00 0.00 C ATOM 1201 C LEU A 79 0.719 -6.674 -5.362 1.00 0.00 C ATOM 1202 O LEU A 79 0.163 -7.375 -6.206 1.00 0.00 O ATOM 1203 CB LEU A 79 -0.991 -5.064 -4.337 1.00 0.00 C ATOM 1204 CG LEU A 79 -1.843 -4.646 -3.138 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.780 -3.494 -3.506 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.604 -5.842 -2.562 1.00 0.00 C ATOM 0 H LEU A 79 1.054 -4.904 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.656 -7.071 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.409 -4.202 -4.662 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.658 -5.326 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.176 -4.282 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.374 -3.216 -2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.192 -2.636 -3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.443 -3.807 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.202 -5.517 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.259 -6.259 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -1.894 -6.603 -2.238 1.00 0.00 H new