USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 488 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 Single : A 8 SER OG : rot 180:sc= 0.0563 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.486 K(o=0.49,f=-2.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 82:sc= 0.878 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 72:sc= 0.614 USER MOD Single : A 51 MET CE :methyl -175:sc= 0 (180deg=-0.0536) USER MOD Single : A 62 GLN : amide:sc= -0.764 K(o=-0.76,f=-1.3) USER MOD Single : A 64 ASN : amide:sc= -1.48! C(o=-1.5!,f=-6.1!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0.413 USER MOD Single : A 70 GLN : amide:sc= -0.63 K(o=-0.63,f=-0.071) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -72:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 -0.032 17.623 1.076 1.00 0.00 N ATOM 111 CA SER A 8 -0.939 17.477 -0.057 1.00 0.00 C ATOM 112 C SER A 8 -0.497 16.262 -0.891 1.00 0.00 C ATOM 113 O SER A 8 0.189 15.388 -0.365 1.00 0.00 O ATOM 114 CB SER A 8 -0.940 18.776 -0.879 1.00 0.00 C ATOM 115 OG SER A 8 -2.114 18.888 -1.675 1.00 0.00 O ATOM 0 HA SER A 8 -1.961 17.302 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.871 19.632 -0.208 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.060 18.802 -1.521 1.00 0.00 H new ATOM 0 HG SER A 8 -2.085 19.725 -2.184 1.00 0.00 H new ATOM 121 N GLU A 9 -0.857 16.234 -2.187 1.00 0.00 N ATOM 122 CA GLU A 9 -0.688 15.048 -3.049 1.00 0.00 C ATOM 123 C GLU A 9 0.788 14.759 -3.342 1.00 0.00 C ATOM 124 O GLU A 9 1.160 13.618 -3.575 1.00 0.00 O ATOM 125 CB GLU A 9 -1.433 15.229 -4.386 1.00 0.00 C ATOM 126 CG GLU A 9 -2.715 16.063 -4.312 1.00 0.00 C ATOM 127 CD GLU A 9 -3.842 15.403 -3.541 1.00 0.00 C ATOM 128 OE1 GLU A 9 -4.641 14.675 -4.161 1.00 0.00 O ATOM 129 OE2 GLU A 9 -3.943 15.622 -2.316 1.00 0.00 O ATOM 0 H GLU A 9 -1.273 17.032 -2.667 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.109 14.204 -2.502 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.755 15.697 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.682 14.244 -4.781 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.485 17.022 -3.848 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.057 16.273 -5.325 1.00 0.00 H new ATOM 136 N GLU A 10 1.612 15.810 -3.301 1.00 0.00 N ATOM 137 CA GLU A 10 3.059 15.709 -3.525 1.00 0.00 C ATOM 138 C GLU A 10 3.769 14.960 -2.386 1.00 0.00 C ATOM 139 O GLU A 10 4.743 14.236 -2.616 1.00 0.00 O ATOM 140 CB GLU A 10 3.647 17.109 -3.651 1.00 0.00 C ATOM 141 CG GLU A 10 3.129 17.908 -4.836 1.00 0.00 C ATOM 142 CD GLU A 10 3.689 17.427 -6.152 1.00 0.00 C ATOM 143 OE1 GLU A 10 4.767 17.908 -6.540 1.00 0.00 O ATOM 144 OE2 GLU A 10 3.065 16.564 -6.799 1.00 0.00 O ATOM 0 H GLU A 10 1.293 16.760 -3.111 1.00 0.00 H new ATOM 0 HA GLU A 10 3.215 15.143 -4.443 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.435 17.662 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.731 17.028 -3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.041 17.845 -4.864 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.384 18.959 -4.700 1.00 0.00 H new ATOM 151 N GLU A 11 3.261 15.150 -1.163 1.00 0.00 N ATOM 152 CA GLU A 11 3.761 14.460 0.030 1.00 0.00 C ATOM 153 C GLU A 11 3.383 12.974 -0.019 1.00 0.00 C ATOM 154 O GLU A 11 4.124 12.108 0.449 1.00 0.00 O ATOM 155 CB GLU A 11 3.143 15.114 1.277 1.00 0.00 C ATOM 156 CG GLU A 11 3.873 14.832 2.581 1.00 0.00 C ATOM 157 CD GLU A 11 5.202 15.557 2.667 1.00 0.00 C ATOM 158 OE1 GLU A 11 5.202 16.759 2.990 1.00 0.00 O ATOM 159 OE2 GLU A 11 6.244 14.935 2.390 1.00 0.00 O ATOM 0 H GLU A 11 2.489 15.789 -0.973 1.00 0.00 H new ATOM 0 HA GLU A 11 4.847 14.540 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.109 16.193 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.112 14.773 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.244 15.132 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.040 13.759 2.676 1.00 0.00 H new ATOM 166 N ILE A 12 2.230 12.700 -0.634 1.00 0.00 N ATOM 167 CA ILE A 12 1.704 11.344 -0.755 1.00 0.00 C ATOM 168 C ILE A 12 2.431 10.581 -1.878 1.00 0.00 C ATOM 169 O ILE A 12 2.531 9.355 -1.834 1.00 0.00 O ATOM 170 CB ILE A 12 0.169 11.353 -1.043 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.602 12.302 -0.103 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.419 9.956 -0.938 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.434 12.028 1.382 1.00 0.00 C ATOM 0 H ILE A 12 1.638 13.413 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 12 1.876 10.841 0.196 1.00 0.00 H new ATOM 0 HB ILE A 12 0.056 11.719 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.282 13.324 -0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.663 12.245 -0.348 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.489 9.995 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.066 9.302 -1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.257 9.568 0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.017 12.751 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.783 11.020 1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.618 12.116 1.651 1.00 0.00 H new ATOM 185 N ARG A 13 2.957 11.322 -2.866 1.00 0.00 N ATOM 186 CA ARG A 13 3.697 10.737 -3.990 1.00 0.00 C ATOM 187 C ARG A 13 4.975 10.036 -3.538 1.00 0.00 C ATOM 188 O ARG A 13 5.198 8.891 -3.904 1.00 0.00 O ATOM 189 CB ARG A 13 4.038 11.790 -5.046 1.00 0.00 C ATOM 190 CG ARG A 13 2.869 12.163 -5.925 1.00 0.00 C ATOM 191 CD ARG A 13 3.271 13.081 -7.062 1.00 0.00 C ATOM 192 NE ARG A 13 2.160 13.298 -7.991 1.00 0.00 N ATOM 193 CZ ARG A 13 2.291 13.590 -9.286 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.492 13.780 -9.822 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.207 13.716 -10.037 1.00 0.00 N ATOM 0 H ARG A 13 2.881 12.338 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 13 3.036 9.991 -4.432 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.408 12.686 -4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.848 11.416 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.422 11.257 -6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.105 12.651 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.603 14.038 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.117 12.650 -7.598 1.00 0.00 H new ATOM 0 HE ARG A 13 1.213 13.220 -7.619 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.327 13.703 -9.242 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.578 14.003 -10.814 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.283 13.590 -9.624 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.296 13.939 -11.028 1.00 0.00 H new ATOM 209 N GLU A 14 5.783 10.702 -2.707 1.00 0.00 N ATOM 210 CA GLU A 14 7.032 10.115 -2.210 1.00 0.00 C ATOM 211 C GLU A 14 6.749 9.058 -1.125 1.00 0.00 C ATOM 212 O GLU A 14 7.530 8.124 -0.948 1.00 0.00 O ATOM 213 CB GLU A 14 7.964 11.214 -1.684 1.00 0.00 C ATOM 214 CG GLU A 14 9.393 10.742 -1.457 1.00 0.00 C ATOM 215 CD GLU A 14 10.291 11.806 -0.866 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.257 12.003 0.365 1.00 0.00 O ATOM 217 OE2 GLU A 14 11.062 12.422 -1.626 1.00 0.00 O ATOM 0 H GLU A 14 5.596 11.645 -2.365 1.00 0.00 H new ATOM 0 HA GLU A 14 7.532 9.612 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.972 12.042 -2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.564 11.600 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.381 9.878 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.813 10.409 -2.406 1.00 0.00 H new ATOM 224 N ALA A 15 5.603 9.184 -0.442 1.00 0.00 N ATOM 225 CA ALA A 15 5.159 8.181 0.536 1.00 0.00 C ATOM 226 C ALA A 15 4.719 6.885 -0.155 1.00 0.00 C ATOM 227 O ALA A 15 4.873 5.802 0.394 1.00 0.00 O ATOM 228 CB ALA A 15 4.032 8.732 1.391 1.00 0.00 C ATOM 0 H ALA A 15 4.965 9.973 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 15 6.007 7.948 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.717 7.975 2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.379 9.616 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.190 9.001 0.754 1.00 0.00 H new ATOM 234 N PHE A 16 4.199 7.015 -1.378 1.00 0.00 N ATOM 235 CA PHE A 16 3.830 5.874 -2.217 1.00 0.00 C ATOM 236 C PHE A 16 5.083 5.114 -2.675 1.00 0.00 C ATOM 237 O PHE A 16 5.054 3.904 -2.858 1.00 0.00 O ATOM 238 CB PHE A 16 3.027 6.382 -3.433 1.00 0.00 C ATOM 239 CG PHE A 16 2.469 5.307 -4.331 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.275 4.691 -4.024 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.139 4.918 -5.481 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.756 3.712 -4.838 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.625 3.936 -6.298 1.00 0.00 C ATOM 244 CZ PHE A 16 1.432 3.332 -5.973 1.00 0.00 C ATOM 0 H PHE A 16 4.022 7.919 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 16 3.214 5.184 -1.640 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.202 6.995 -3.072 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.670 7.031 -4.027 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.740 4.981 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.075 5.391 -5.739 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.183 3.242 -4.586 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.156 3.641 -7.191 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.027 2.559 -6.610 1.00 0.00 H new ATOM 254 N ARG A 17 6.190 5.847 -2.816 1.00 0.00 N ATOM 255 CA ARG A 17 7.459 5.301 -3.310 1.00 0.00 C ATOM 256 C ARG A 17 8.179 4.461 -2.247 1.00 0.00 C ATOM 257 O ARG A 17 9.071 3.682 -2.572 1.00 0.00 O ATOM 258 CB ARG A 17 8.373 6.445 -3.788 1.00 0.00 C ATOM 259 CG ARG A 17 8.259 6.811 -5.273 1.00 0.00 C ATOM 260 CD ARG A 17 6.824 7.012 -5.728 1.00 0.00 C ATOM 261 NE ARG A 17 6.714 7.592 -7.059 1.00 0.00 N ATOM 262 CZ ARG A 17 5.553 7.894 -7.652 1.00 0.00 C ATOM 263 NH1 ARG A 17 4.396 7.686 -7.027 1.00 0.00 N ATOM 264 NH2 ARG A 17 5.552 8.423 -8.859 1.00 0.00 N ATOM 0 H ARG A 17 6.233 6.841 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 17 7.229 4.641 -4.147 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.152 7.333 -3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.407 6.171 -3.579 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.825 7.724 -5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.717 6.023 -5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.309 6.052 -5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.312 7.658 -5.015 1.00 0.00 H new ATOM 0 HE ARG A 17 7.576 7.780 -7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.388 7.293 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.517 7.920 -7.489 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.434 8.601 -9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.669 8.654 -9.314 1.00 0.00 H new ATOM 278 N VAL A 18 7.796 4.638 -0.975 1.00 0.00 N ATOM 279 CA VAL A 18 8.317 3.804 0.118 1.00 0.00 C ATOM 280 C VAL A 18 7.600 2.471 0.111 1.00 0.00 C ATOM 281 O VAL A 18 8.216 1.415 0.260 1.00 0.00 O ATOM 282 CB VAL A 18 8.084 4.403 1.530 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.105 3.884 2.529 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.068 5.902 1.514 1.00 0.00 C ATOM 0 H VAL A 18 7.129 5.350 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 18 9.389 3.724 -0.060 1.00 0.00 H new ATOM 0 HB VAL A 18 7.096 4.072 1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.913 4.324 3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.028 2.799 2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.108 4.157 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.902 6.275 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.024 6.272 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.267 6.250 0.862 1.00 0.00 H new ATOM 294 N PHE A 19 6.286 2.546 -0.084 1.00 0.00 N ATOM 295 CA PHE A 19 5.426 1.401 0.076 1.00 0.00 C ATOM 296 C PHE A 19 5.446 0.477 -1.148 1.00 0.00 C ATOM 297 O PHE A 19 5.318 -0.741 -1.010 1.00 0.00 O ATOM 298 CB PHE A 19 3.994 1.833 0.401 1.00 0.00 C ATOM 299 CG PHE A 19 3.800 2.217 1.842 1.00 0.00 C ATOM 300 CD1 PHE A 19 3.629 1.244 2.808 1.00 0.00 C ATOM 301 CD2 PHE A 19 3.793 3.542 2.231 1.00 0.00 C ATOM 302 CE1 PHE A 19 3.452 1.586 4.135 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.619 3.894 3.553 1.00 0.00 C ATOM 304 CZ PHE A 19 3.448 2.914 4.507 1.00 0.00 C ATOM 0 H PHE A 19 5.800 3.401 -0.355 1.00 0.00 H new ATOM 0 HA PHE A 19 5.819 0.829 0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.725 2.678 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.312 1.020 0.154 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.634 0.203 2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.926 4.315 1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.317 0.815 4.879 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.617 4.935 3.840 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.311 3.185 5.543 1.00 0.00 H new ATOM 314 N ASP A 20 5.612 1.068 -2.336 1.00 0.00 N ATOM 315 CA ASP A 20 5.698 0.298 -3.570 1.00 0.00 C ATOM 316 C ASP A 20 7.152 -0.054 -3.864 1.00 0.00 C ATOM 317 O ASP A 20 7.934 0.778 -4.339 1.00 0.00 O ATOM 318 CB ASP A 20 5.078 1.054 -4.748 1.00 0.00 C ATOM 319 CG ASP A 20 4.548 0.101 -5.801 1.00 0.00 C ATOM 320 OD1 ASP A 20 3.506 -0.504 -5.565 1.00 0.00 O ATOM 321 OD2 ASP A 20 5.179 -0.096 -6.848 1.00 0.00 O ATOM 0 H ASP A 20 5.689 2.077 -2.464 1.00 0.00 H new ATOM 0 HA ASP A 20 5.129 -0.622 -3.436 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.268 1.689 -4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.824 1.712 -5.193 1.00 0.00 H new ATOM 326 N LYS A 21 7.500 -1.293 -3.537 1.00 0.00 N ATOM 327 CA LYS A 21 8.865 -1.799 -3.648 1.00 0.00 C ATOM 328 C LYS A 21 9.270 -2.155 -5.077 1.00 0.00 C ATOM 329 O LYS A 21 10.433 -1.994 -5.448 1.00 0.00 O ATOM 330 CB LYS A 21 9.046 -3.013 -2.733 1.00 0.00 C ATOM 331 CG LYS A 21 9.023 -2.673 -1.250 1.00 0.00 C ATOM 332 CD LYS A 21 10.155 -1.727 -0.892 1.00 0.00 C ATOM 333 CE LYS A 21 10.124 -1.328 0.566 1.00 0.00 C ATOM 334 NZ LYS A 21 11.132 -0.283 0.855 1.00 0.00 N ATOM 0 H LYS A 21 6.837 -1.982 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 21 9.523 -0.988 -3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.257 -3.735 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.993 -3.497 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.067 -2.216 -0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.108 -3.587 -0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.109 -2.203 -1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.090 -0.834 -1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.131 -0.961 0.825 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.313 -2.202 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.089 -0.028 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.081 -0.644 0.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.935 0.558 0.276 1.00 0.00 H new ATOM 348 N ASP A 22 8.314 -2.633 -5.878 1.00 0.00 N ATOM 349 CA ASP A 22 8.631 -3.141 -7.221 1.00 0.00 C ATOM 350 C ASP A 22 8.626 -2.035 -8.295 1.00 0.00 C ATOM 351 O ASP A 22 9.093 -2.258 -9.417 1.00 0.00 O ATOM 352 CB ASP A 22 7.644 -4.272 -7.613 1.00 0.00 C ATOM 353 CG ASP A 22 6.168 -3.870 -7.522 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.846 -2.715 -7.725 1.00 0.00 O ATOM 355 OD2 ASP A 22 5.308 -4.701 -7.234 1.00 0.00 O ATOM 0 H ASP A 22 7.326 -2.680 -5.627 1.00 0.00 H new ATOM 0 HA ASP A 22 9.646 -3.537 -7.178 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.861 -4.592 -8.632 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.817 -5.132 -6.965 1.00 0.00 H new ATOM 360 N GLY A 23 8.113 -0.851 -7.925 1.00 0.00 N ATOM 361 CA GLY A 23 7.991 0.276 -8.845 1.00 0.00 C ATOM 362 C GLY A 23 7.051 0.034 -10.036 1.00 0.00 C ATOM 363 O GLY A 23 7.389 0.389 -11.166 1.00 0.00 O ATOM 0 H GLY A 23 7.774 -0.655 -6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.635 1.144 -8.290 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.981 0.525 -9.226 1.00 0.00 H new ATOM 367 N ASN A 24 5.880 -0.573 -9.794 1.00 0.00 N ATOM 368 CA ASN A 24 4.897 -0.799 -10.867 1.00 0.00 C ATOM 369 C ASN A 24 3.721 0.178 -10.760 1.00 0.00 C ATOM 370 O ASN A 24 2.972 0.366 -11.725 1.00 0.00 O ATOM 371 CB ASN A 24 4.381 -2.266 -10.904 1.00 0.00 C ATOM 372 CG ASN A 24 3.354 -2.636 -9.826 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.388 -2.156 -8.698 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.423 -3.506 -10.180 1.00 0.00 N ATOM 0 H ASN A 24 5.591 -0.913 -8.877 1.00 0.00 H new ATOM 0 HA ASN A 24 5.420 -0.615 -11.806 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.937 -2.451 -11.882 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.236 -2.935 -10.810 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.711 -3.793 -9.508 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.417 -3.890 -11.125 1.00 0.00 H new ATOM 381 N GLY A 25 3.556 0.788 -9.581 1.00 0.00 N ATOM 382 CA GLY A 25 2.486 1.747 -9.371 1.00 0.00 C ATOM 383 C GLY A 25 1.240 1.151 -8.725 1.00 0.00 C ATOM 384 O GLY A 25 0.225 1.826 -8.622 1.00 0.00 O ATOM 0 H GLY A 25 4.150 0.630 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.856 2.558 -8.744 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.211 2.186 -10.330 1.00 0.00 H new ATOM 388 N TYR A 26 1.313 -0.113 -8.304 1.00 0.00 N ATOM 389 CA TYR A 26 0.215 -0.779 -7.595 1.00 0.00 C ATOM 390 C TYR A 26 0.761 -1.552 -6.390 1.00 0.00 C ATOM 391 O TYR A 26 1.650 -2.385 -6.554 1.00 0.00 O ATOM 392 CB TYR A 26 -0.483 -1.779 -8.529 1.00 0.00 C ATOM 393 CG TYR A 26 -1.503 -1.199 -9.490 1.00 0.00 C ATOM 394 CD1 TYR A 26 -1.113 -0.602 -10.680 1.00 0.00 C ATOM 395 CD2 TYR A 26 -2.859 -1.268 -9.202 1.00 0.00 C ATOM 396 CE1 TYR A 26 -2.046 -0.086 -11.557 1.00 0.00 C ATOM 397 CE2 TYR A 26 -3.799 -0.757 -10.073 1.00 0.00 C ATOM 398 CZ TYR A 26 -3.388 -0.163 -11.248 1.00 0.00 C ATOM 399 OH TYR A 26 -4.320 0.350 -12.122 1.00 0.00 O ATOM 0 H TYR A 26 2.132 -0.704 -8.444 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.491 -0.017 -7.264 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.281 -2.295 -9.111 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.979 -2.531 -7.916 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.063 -0.540 -10.924 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.184 -1.729 -8.281 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -1.727 0.375 -12.480 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.851 -0.822 -9.836 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.220 0.215 -11.757 1.00 0.00 H new ATOM 409 N ILE A 27 0.184 -1.345 -5.211 1.00 0.00 N ATOM 410 CA ILE A 27 0.705 -1.938 -3.971 1.00 0.00 C ATOM 411 C ILE A 27 -0.066 -3.203 -3.627 1.00 0.00 C ATOM 412 O ILE A 27 -1.256 -3.155 -3.322 1.00 0.00 O ATOM 413 CB ILE A 27 0.638 -0.956 -2.759 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.338 0.373 -3.082 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.274 -1.584 -1.512 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.154 1.446 -2.023 1.00 0.00 C ATOM 0 H ILE A 27 -0.648 -0.770 -5.081 1.00 0.00 H new ATOM 0 HA ILE A 27 1.754 -2.171 -4.155 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.415 -0.756 -2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.404 0.187 -3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.960 0.748 -4.033 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.216 -0.881 -0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.740 -2.498 -1.253 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.319 -1.819 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.679 2.351 -2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.092 1.664 -1.906 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.559 1.094 -1.074 1.00 0.00 H new ATOM 428 N SER A 28 0.621 -4.328 -3.675 1.00 0.00 N ATOM 429 CA SER A 28 0.024 -5.604 -3.330 1.00 0.00 C ATOM 430 C SER A 28 0.228 -5.918 -1.843 1.00 0.00 C ATOM 431 O SER A 28 0.878 -5.158 -1.110 1.00 0.00 O ATOM 432 CB SER A 28 0.637 -6.702 -4.203 1.00 0.00 C ATOM 433 OG SER A 28 2.047 -6.741 -4.057 1.00 0.00 O ATOM 0 H SER A 28 1.601 -4.384 -3.952 1.00 0.00 H new ATOM 0 HA SER A 28 -1.049 -5.556 -3.514 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.213 -7.668 -3.929 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.381 -6.526 -5.248 1.00 0.00 H new ATOM 0 HG SER A 28 2.415 -7.451 -4.623 1.00 0.00 H new ATOM 439 N ALA A 29 -0.316 -7.062 -1.415 1.00 0.00 N ATOM 440 CA ALA A 29 -0.147 -7.558 -0.046 1.00 0.00 C ATOM 441 C ALA A 29 1.295 -8.017 0.216 1.00 0.00 C ATOM 442 O ALA A 29 1.733 -8.081 1.360 1.00 0.00 O ATOM 443 CB ALA A 29 -1.129 -8.695 0.225 1.00 0.00 C ATOM 0 H ALA A 29 -0.884 -7.668 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.357 -6.735 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.995 -9.056 1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.149 -8.332 0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.945 -9.510 -0.476 1.00 0.00 H new ATOM 449 N ALA A 30 2.026 -8.328 -0.858 1.00 0.00 N ATOM 450 CA ALA A 30 3.430 -8.716 -0.771 1.00 0.00 C ATOM 451 C ALA A 30 4.317 -7.538 -0.368 1.00 0.00 C ATOM 452 O ALA A 30 5.193 -7.675 0.491 1.00 0.00 O ATOM 453 CB ALA A 30 3.891 -9.289 -2.098 1.00 0.00 C ATOM 0 H ALA A 30 1.659 -8.317 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 30 3.520 -9.477 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.940 -9.576 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.291 -10.165 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.774 -8.538 -2.879 1.00 0.00 H new ATOM 459 N GLU A 31 4.044 -6.375 -0.969 1.00 0.00 N ATOM 460 CA GLU A 31 4.850 -5.169 -0.770 1.00 0.00 C ATOM 461 C GLU A 31 4.588 -4.522 0.580 1.00 0.00 C ATOM 462 O GLU A 31 5.529 -4.144 1.265 1.00 0.00 O ATOM 463 CB GLU A 31 4.568 -4.168 -1.875 1.00 0.00 C ATOM 464 CG GLU A 31 4.927 -4.683 -3.247 1.00 0.00 C ATOM 465 CD GLU A 31 4.510 -3.732 -4.323 1.00 0.00 C ATOM 466 OE1 GLU A 31 5.288 -2.848 -4.678 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.406 -3.878 -4.859 1.00 0.00 O ATOM 0 H GLU A 31 3.258 -6.245 -1.606 1.00 0.00 H new ATOM 0 HA GLU A 31 5.897 -5.471 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.510 -3.905 -1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.127 -3.253 -1.679 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.003 -4.847 -3.304 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.448 -5.649 -3.410 1.00 0.00 H new ATOM 474 N LEU A 32 3.308 -4.432 0.963 1.00 0.00 N ATOM 475 CA LEU A 32 2.906 -3.810 2.228 1.00 0.00 C ATOM 476 C LEU A 32 3.398 -4.626 3.435 1.00 0.00 C ATOM 477 O LEU A 32 3.788 -4.054 4.453 1.00 0.00 O ATOM 478 CB LEU A 32 1.379 -3.646 2.272 1.00 0.00 C ATOM 479 CG LEU A 32 0.821 -2.926 3.509 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.300 -1.484 3.574 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.694 -2.974 3.516 1.00 0.00 C ATOM 0 H LEU A 32 2.528 -4.786 0.409 1.00 0.00 H new ATOM 0 HA LEU A 32 3.370 -2.825 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.065 -3.098 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.924 -4.635 2.214 1.00 0.00 H new ATOM 0 HG LEU A 32 1.195 -3.447 4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.887 -1.003 4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.389 -1.464 3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.968 -0.950 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.070 -2.459 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.078 -2.485 2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.025 -4.012 3.533 1.00 0.00 H new ATOM 493 N ARG A 33 3.422 -5.958 3.290 1.00 0.00 N ATOM 494 CA ARG A 33 3.927 -6.849 4.336 1.00 0.00 C ATOM 495 C ARG A 33 5.442 -6.688 4.495 1.00 0.00 C ATOM 496 O ARG A 33 5.945 -6.660 5.616 1.00 0.00 O ATOM 497 CB ARG A 33 3.567 -8.305 4.008 1.00 0.00 C ATOM 498 CG ARG A 33 3.915 -9.299 5.104 1.00 0.00 C ATOM 499 CD ARG A 33 3.484 -10.702 4.730 1.00 0.00 C ATOM 500 NE ARG A 33 4.012 -11.707 5.655 1.00 0.00 N ATOM 501 CZ ARG A 33 4.137 -13.008 5.374 1.00 0.00 C ATOM 502 NH1 ARG A 33 3.734 -13.488 4.199 1.00 0.00 N ATOM 503 NH2 ARG A 33 4.660 -13.824 6.280 1.00 0.00 N ATOM 0 H ARG A 33 3.095 -6.441 2.453 1.00 0.00 H new ATOM 0 HA ARG A 33 3.457 -6.580 5.282 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.498 -8.365 3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.082 -8.597 3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.990 -9.282 5.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.430 -9.003 6.034 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.395 -10.756 4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.823 -10.927 3.719 1.00 0.00 H new ATOM 0 HE ARG A 33 4.305 -11.392 6.580 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.326 -12.862 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.833 -14.482 3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.963 -13.457 7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.759 -14.818 6.074 1.00 0.00 H new ATOM 517 N HIS A 34 6.144 -6.533 3.366 1.00 0.00 N ATOM 518 CA HIS A 34 7.597 -6.342 3.362 1.00 0.00 C ATOM 519 C HIS A 34 7.988 -5.013 4.035 1.00 0.00 C ATOM 520 O HIS A 34 8.973 -4.975 4.763 1.00 0.00 O ATOM 521 CB HIS A 34 8.138 -6.405 1.920 1.00 0.00 C ATOM 522 CG HIS A 34 9.643 -6.405 1.814 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.409 -7.528 2.025 1.00 0.00 N ATOM 524 CD2 HIS A 34 10.516 -5.401 1.556 1.00 0.00 C ATOM 525 CE1 HIS A 34 11.685 -7.218 1.898 1.00 0.00 C ATOM 526 NE2 HIS A 34 11.777 -5.933 1.614 1.00 0.00 N ATOM 0 H HIS A 34 5.724 -6.536 2.437 1.00 0.00 H new ATOM 0 HA HIS A 34 8.048 -7.149 3.940 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.753 -7.305 1.440 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.747 -5.554 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.264 -4.372 1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.514 -7.901 2.008 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.645 -5.420 1.462 1.00 0.00 H new ATOM 535 N VAL A 35 7.206 -3.953 3.787 1.00 0.00 N ATOM 536 CA VAL A 35 7.458 -2.632 4.385 1.00 0.00 C ATOM 537 C VAL A 35 7.301 -2.682 5.908 1.00 0.00 C ATOM 538 O VAL A 35 8.205 -2.271 6.624 1.00 0.00 O ATOM 539 CB VAL A 35 6.526 -1.531 3.791 1.00 0.00 C ATOM 540 CG1 VAL A 35 6.744 -0.179 4.461 1.00 0.00 C ATOM 541 CG2 VAL A 35 6.737 -1.386 2.297 1.00 0.00 C ATOM 0 H VAL A 35 6.391 -3.984 3.175 1.00 0.00 H new ATOM 0 HA VAL A 35 8.487 -2.367 4.140 1.00 0.00 H new ATOM 0 HB VAL A 35 5.503 -1.853 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.075 0.559 4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.535 -0.264 5.527 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.778 0.136 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.075 -0.612 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.773 -1.109 2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.516 -2.333 1.805 1.00 0.00 H new ATOM 551 N MET A 36 6.185 -3.249 6.382 1.00 0.00 N ATOM 552 CA MET A 36 5.874 -3.317 7.824 1.00 0.00 C ATOM 553 C MET A 36 6.885 -4.156 8.611 1.00 0.00 C ATOM 554 O MET A 36 7.242 -3.814 9.740 1.00 0.00 O ATOM 555 CB MET A 36 4.477 -3.886 8.040 1.00 0.00 C ATOM 556 CG MET A 36 3.359 -2.993 7.531 1.00 0.00 C ATOM 557 SD MET A 36 3.318 -1.388 8.343 1.00 0.00 S ATOM 558 CE MET A 36 1.952 -0.628 7.476 1.00 0.00 C ATOM 0 H MET A 36 5.474 -3.672 5.786 1.00 0.00 H new ATOM 0 HA MET A 36 5.928 -2.295 8.199 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.410 -4.854 7.543 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.329 -4.064 9.105 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.477 -2.848 6.457 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.403 -3.495 7.681 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.792 0.379 7.861 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.180 -0.578 6.411 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.050 -1.221 7.627 1.00 0.00 H new ATOM 568 N THR A 37 7.355 -5.239 7.997 1.00 0.00 N ATOM 569 CA THR A 37 8.340 -6.131 8.612 1.00 0.00 C ATOM 570 C THR A 37 9.742 -5.489 8.631 1.00 0.00 C ATOM 571 O THR A 37 10.508 -5.684 9.580 1.00 0.00 O ATOM 572 CB THR A 37 8.357 -7.502 7.886 1.00 0.00 C ATOM 573 OG1 THR A 37 7.026 -8.035 7.858 1.00 0.00 O ATOM 574 CG2 THR A 37 9.268 -8.517 8.566 1.00 0.00 C ATOM 0 H THR A 37 7.066 -5.524 7.061 1.00 0.00 H new ATOM 0 HA THR A 37 8.047 -6.299 9.648 1.00 0.00 H new ATOM 0 HB THR A 37 8.741 -7.329 6.881 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.529 -7.635 7.114 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.240 -9.457 8.015 1.00 0.00 H new ATOM 0 HG22 THR A 37 10.289 -8.136 8.582 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.927 -8.685 9.588 1.00 0.00 H new ATOM 582 N ASN A 38 10.038 -4.670 7.612 1.00 0.00 N ATOM 583 CA ASN A 38 11.300 -3.922 7.531 1.00 0.00 C ATOM 584 C ASN A 38 11.345 -2.792 8.572 1.00 0.00 C ATOM 585 O ASN A 38 12.412 -2.423 9.055 1.00 0.00 O ATOM 586 CB ASN A 38 11.463 -3.346 6.120 1.00 0.00 C ATOM 587 CG ASN A 38 12.793 -2.648 5.892 1.00 0.00 C ATOM 588 OD1 ASN A 38 13.784 -3.287 5.556 1.00 0.00 O ATOM 589 ND2 ASN A 38 12.816 -1.330 6.041 1.00 0.00 N ATOM 0 H ASN A 38 9.412 -4.508 6.823 1.00 0.00 H new ATOM 0 HA ASN A 38 12.122 -4.606 7.745 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.357 -4.152 5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.655 -2.639 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 38 13.679 -0.813 5.875 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.970 -0.834 6.322 1.00 0.00 H new ATOM 596 N LEU A 39 10.168 -2.275 8.929 1.00 0.00 N ATOM 597 CA LEU A 39 10.038 -1.206 9.920 1.00 0.00 C ATOM 598 C LEU A 39 10.222 -1.717 11.355 1.00 0.00 C ATOM 599 O LEU A 39 10.266 -0.922 12.300 1.00 0.00 O ATOM 600 CB LEU A 39 8.670 -0.526 9.783 1.00 0.00 C ATOM 601 CG LEU A 39 8.408 0.203 8.459 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.016 0.815 8.450 1.00 0.00 C ATOM 603 CD2 LEU A 39 9.458 1.271 8.202 1.00 0.00 C ATOM 0 H LEU A 39 9.278 -2.586 8.539 1.00 0.00 H new ATOM 0 HA LEU A 39 10.832 -0.485 9.724 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.896 -1.282 9.917 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.560 0.191 10.597 1.00 0.00 H new ATOM 0 HG LEU A 39 8.471 -0.532 7.656 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.850 1.327 7.502 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.272 0.028 8.572 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.927 1.529 9.269 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.245 1.770 7.257 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.439 2.002 9.010 1.00 0.00 H new ATOM 0 HD23 LEU A 39 10.444 0.808 8.154 1.00 0.00 H new ATOM 615 N GLY A 40 10.320 -3.045 11.512 1.00 0.00 N ATOM 616 CA GLY A 40 10.515 -3.648 12.818 1.00 0.00 C ATOM 617 C GLY A 40 9.211 -4.089 13.452 1.00 0.00 C ATOM 618 O GLY A 40 9.210 -4.747 14.492 1.00 0.00 O ATOM 0 H GLY A 40 10.266 -3.714 10.744 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.178 -4.508 12.723 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.012 -2.933 13.474 1.00 0.00 H new ATOM 622 N GLU A 41 8.103 -3.746 12.802 1.00 0.00 N ATOM 623 CA GLU A 41 6.771 -3.970 13.347 1.00 0.00 C ATOM 624 C GLU A 41 6.257 -5.371 13.018 1.00 0.00 C ATOM 625 O GLU A 41 5.441 -5.915 13.768 1.00 0.00 O ATOM 626 CB GLU A 41 5.823 -2.895 12.808 1.00 0.00 C ATOM 627 CG GLU A 41 6.257 -1.483 13.188 1.00 0.00 C ATOM 628 CD GLU A 41 5.353 -0.413 12.615 1.00 0.00 C ATOM 629 OE1 GLU A 41 4.259 -0.193 13.168 1.00 0.00 O ATOM 630 OE2 GLU A 41 5.747 0.229 11.626 1.00 0.00 O ATOM 0 H GLU A 41 8.105 -3.305 11.882 1.00 0.00 H new ATOM 0 HA GLU A 41 6.818 -3.900 14.434 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.770 -2.975 11.722 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.819 -3.077 13.190 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.274 -1.394 14.274 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.276 -1.315 12.839 1.00 0.00 H new ATOM 637 N LYS A 42 6.795 -5.935 11.916 1.00 0.00 N ATOM 638 CA LYS A 42 6.452 -7.263 11.353 1.00 0.00 C ATOM 639 C LYS A 42 4.946 -7.587 11.384 1.00 0.00 C ATOM 640 O LYS A 42 4.444 -8.280 12.275 1.00 0.00 O ATOM 641 CB LYS A 42 7.326 -8.419 11.936 1.00 0.00 C ATOM 642 CG LYS A 42 7.270 -8.622 13.446 1.00 0.00 C ATOM 643 CD LYS A 42 7.975 -9.896 13.861 1.00 0.00 C ATOM 644 CE LYS A 42 7.723 -10.233 15.322 1.00 0.00 C ATOM 645 NZ LYS A 42 8.283 -9.211 16.243 1.00 0.00 N ATOM 0 H LYS A 42 7.512 -5.458 11.369 1.00 0.00 H new ATOM 0 HA LYS A 42 6.707 -7.188 10.296 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.024 -9.350 11.456 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.363 -8.237 11.655 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.731 -7.770 13.946 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.230 -8.658 13.771 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.634 -10.720 13.234 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.047 -9.789 13.693 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.650 -10.322 15.492 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.164 -11.204 15.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.086 -9.485 17.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.311 -9.143 16.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.845 -8.289 16.046 1.00 0.00 H new ATOM 659 N LEU A 43 4.224 -7.057 10.412 1.00 0.00 N ATOM 660 CA LEU A 43 2.796 -7.298 10.314 1.00 0.00 C ATOM 661 C LEU A 43 2.561 -8.637 9.628 1.00 0.00 C ATOM 662 O LEU A 43 3.224 -8.947 8.628 1.00 0.00 O ATOM 663 CB LEU A 43 2.122 -6.168 9.537 1.00 0.00 C ATOM 664 CG LEU A 43 0.803 -5.655 10.120 1.00 0.00 C ATOM 665 CD1 LEU A 43 1.044 -4.962 11.454 1.00 0.00 C ATOM 666 CD2 LEU A 43 0.118 -4.717 9.140 1.00 0.00 C ATOM 0 H LEU A 43 4.604 -6.457 9.680 1.00 0.00 H new ATOM 0 HA LEU A 43 2.361 -7.327 11.313 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.818 -5.332 9.471 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.939 -6.511 8.519 1.00 0.00 H new ATOM 0 HG LEU A 43 0.145 -6.507 10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.096 -4.603 11.854 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.490 -5.667 12.155 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.719 -4.118 11.309 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.818 -4.362 9.570 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.769 -3.867 8.935 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.088 -5.249 8.211 1.00 0.00 H new ATOM 678 N THR A 44 1.636 -9.425 10.177 1.00 0.00 N ATOM 679 CA THR A 44 1.333 -10.765 9.676 1.00 0.00 C ATOM 680 C THR A 44 0.593 -10.664 8.338 1.00 0.00 C ATOM 681 O THR A 44 0.029 -9.619 8.031 1.00 0.00 O ATOM 682 CB THR A 44 0.464 -11.558 10.687 1.00 0.00 C ATOM 683 OG1 THR A 44 0.684 -11.075 12.013 1.00 0.00 O ATOM 684 CG2 THR A 44 0.806 -13.035 10.675 1.00 0.00 C ATOM 0 H THR A 44 1.075 -9.151 10.983 1.00 0.00 H new ATOM 0 HA THR A 44 2.275 -11.296 9.539 1.00 0.00 H new ATOM 0 HB THR A 44 -0.576 -11.420 10.390 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.265 -10.195 12.114 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.178 -13.560 11.395 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.632 -13.441 9.678 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.854 -13.168 10.943 1.00 0.00 H new ATOM 692 N ASP A 45 0.592 -11.747 7.561 1.00 0.00 N ATOM 693 CA ASP A 45 -0.018 -11.772 6.223 1.00 0.00 C ATOM 694 C ASP A 45 -1.539 -11.540 6.282 1.00 0.00 C ATOM 695 O ASP A 45 -2.109 -10.890 5.397 1.00 0.00 O ATOM 696 CB ASP A 45 0.287 -13.109 5.560 1.00 0.00 C ATOM 697 CG ASP A 45 -0.019 -13.109 4.078 1.00 0.00 C ATOM 698 OD1 ASP A 45 0.854 -12.692 3.290 1.00 0.00 O ATOM 699 OD2 ASP A 45 -1.121 -13.544 3.693 1.00 0.00 O ATOM 0 H ASP A 45 1.013 -12.634 7.837 1.00 0.00 H new ATOM 0 HA ASP A 45 0.409 -10.959 5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.339 -13.353 5.710 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.294 -13.892 6.047 1.00 0.00 H new ATOM 704 N GLU A 46 -2.175 -12.064 7.340 1.00 0.00 N ATOM 705 CA GLU A 46 -3.580 -11.823 7.627 1.00 0.00 C ATOM 706 C GLU A 46 -3.848 -10.339 7.885 1.00 0.00 C ATOM 707 O GLU A 46 -4.735 -9.760 7.261 1.00 0.00 O ATOM 708 CB GLU A 46 -3.988 -12.644 8.844 1.00 0.00 C ATOM 709 CG GLU A 46 -5.478 -12.654 9.074 1.00 0.00 C ATOM 710 CD GLU A 46 -5.877 -13.379 10.338 1.00 0.00 C ATOM 711 OE1 GLU A 46 -5.491 -12.930 11.433 1.00 0.00 O ATOM 712 OE2 GLU A 46 -6.590 -14.392 10.245 1.00 0.00 O ATOM 0 H GLU A 46 -1.717 -12.670 8.020 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.169 -12.122 6.760 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.638 -13.669 8.718 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.492 -12.244 9.728 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.839 -11.627 9.122 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.968 -13.125 8.222 1.00 0.00 H new ATOM 719 N GLU A 47 -3.035 -9.737 8.768 1.00 0.00 N ATOM 720 CA GLU A 47 -3.151 -8.312 9.138 1.00 0.00 C ATOM 721 C GLU A 47 -2.970 -7.381 7.936 1.00 0.00 C ATOM 722 O GLU A 47 -3.670 -6.384 7.822 1.00 0.00 O ATOM 723 CB GLU A 47 -2.115 -7.935 10.197 1.00 0.00 C ATOM 724 CG GLU A 47 -2.231 -8.692 11.503 1.00 0.00 C ATOM 725 CD GLU A 47 -1.264 -8.174 12.545 1.00 0.00 C ATOM 726 OE1 GLU A 47 -0.048 -8.391 12.394 1.00 0.00 O ATOM 727 OE2 GLU A 47 -1.720 -7.539 13.510 1.00 0.00 O ATOM 0 H GLU A 47 -2.277 -10.223 9.247 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.159 -8.185 9.533 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.120 -8.101 9.785 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.200 -6.868 10.404 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.250 -8.609 11.881 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.041 -9.751 11.327 1.00 0.00 H new ATOM 734 N VAL A 48 -2.032 -7.732 7.047 1.00 0.00 N ATOM 735 CA VAL A 48 -1.735 -6.955 5.840 1.00 0.00 C ATOM 736 C VAL A 48 -2.890 -7.031 4.829 1.00 0.00 C ATOM 737 O VAL A 48 -3.187 -6.043 4.169 1.00 0.00 O ATOM 738 CB VAL A 48 -0.392 -7.421 5.201 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.129 -6.770 3.853 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.757 -7.105 6.137 1.00 0.00 C ATOM 0 H VAL A 48 -1.456 -8.568 7.147 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.625 -5.910 6.131 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.472 -8.496 5.039 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.819 -7.130 3.454 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.934 -7.024 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.084 -5.688 3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.694 -7.432 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.796 -6.030 6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.609 -7.625 7.084 1.00 0.00 H new ATOM 750 N ASP A 49 -3.567 -8.181 4.757 1.00 0.00 N ATOM 751 CA ASP A 49 -4.741 -8.356 3.887 1.00 0.00 C ATOM 752 C ASP A 49 -5.922 -7.497 4.370 1.00 0.00 C ATOM 753 O ASP A 49 -6.723 -7.003 3.569 1.00 0.00 O ATOM 754 CB ASP A 49 -5.146 -9.829 3.852 1.00 0.00 C ATOM 755 CG ASP A 49 -6.220 -10.111 2.822 1.00 0.00 C ATOM 756 OD1 ASP A 49 -5.936 -10.011 1.615 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.355 -10.431 3.219 1.00 0.00 O ATOM 0 H ASP A 49 -3.322 -9.013 5.294 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.473 -8.030 2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.269 -10.438 3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.505 -10.127 4.837 1.00 0.00 H new ATOM 762 N GLU A 50 -5.994 -7.297 5.690 1.00 0.00 N ATOM 763 CA GLU A 50 -7.008 -6.442 6.315 1.00 0.00 C ATOM 764 C GLU A 50 -6.693 -4.953 6.095 1.00 0.00 C ATOM 765 O GLU A 50 -7.589 -4.110 6.143 1.00 0.00 O ATOM 766 CB GLU A 50 -7.107 -6.754 7.811 1.00 0.00 C ATOM 767 CG GLU A 50 -7.363 -8.224 8.090 1.00 0.00 C ATOM 768 CD GLU A 50 -7.475 -8.539 9.564 1.00 0.00 C ATOM 769 OE1 GLU A 50 -6.433 -8.762 10.206 1.00 0.00 O ATOM 770 OE2 GLU A 50 -8.607 -8.566 10.092 1.00 0.00 O ATOM 0 H GLU A 50 -5.350 -7.724 6.356 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.969 -6.652 5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.182 -6.451 8.302 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.910 -6.161 8.249 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.282 -8.528 7.589 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.555 -8.815 7.659 1.00 0.00 H new ATOM 777 N MET A 51 -5.423 -4.643 5.838 1.00 0.00 N ATOM 778 CA MET A 51 -5.009 -3.277 5.498 1.00 0.00 C ATOM 779 C MET A 51 -5.250 -3.000 4.018 1.00 0.00 C ATOM 780 O MET A 51 -5.647 -1.898 3.655 1.00 0.00 O ATOM 781 CB MET A 51 -3.528 -3.043 5.822 1.00 0.00 C ATOM 782 CG MET A 51 -3.157 -3.292 7.269 1.00 0.00 C ATOM 783 SD MET A 51 -4.074 -2.258 8.420 1.00 0.00 S ATOM 784 CE MET A 51 -3.520 -2.957 9.969 1.00 0.00 C ATOM 0 H MET A 51 -4.659 -5.319 5.858 1.00 0.00 H new ATOM 0 HA MET A 51 -5.609 -2.595 6.101 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.923 -3.691 5.188 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.270 -2.015 5.565 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.337 -4.340 7.509 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.090 -3.113 7.400 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.060 -2.490 10.793 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.710 -4.030 9.972 1.00 0.00 H new ATOM 0 HE3 MET A 51 -2.452 -2.777 10.088 1.00 0.00 H new ATOM 794 N ILE A 52 -5.015 -4.021 3.176 1.00 0.00 N ATOM 795 CA ILE A 52 -5.242 -3.935 1.731 1.00 0.00 C ATOM 796 C ILE A 52 -6.728 -3.741 1.424 1.00 0.00 C ATOM 797 O ILE A 52 -7.074 -2.870 0.650 1.00 0.00 O ATOM 798 CB ILE A 52 -4.671 -5.197 0.988 1.00 0.00 C ATOM 799 CG1 ILE A 52 -3.128 -5.206 1.011 1.00 0.00 C ATOM 800 CG2 ILE A 52 -5.170 -5.314 -0.458 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.466 -4.012 0.339 1.00 0.00 C ATOM 0 H ILE A 52 -4.662 -4.928 3.483 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.704 -3.063 1.360 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.045 -6.063 1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.796 -5.250 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.778 -6.117 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.742 -6.204 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.257 -5.390 -0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.865 -4.431 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.383 -4.110 0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.761 -3.975 -0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.779 -3.094 0.837 1.00 0.00 H new ATOM 813 N ARG A 53 -7.604 -4.497 2.098 1.00 0.00 N ATOM 814 CA ARG A 53 -9.052 -4.418 1.851 1.00 0.00 C ATOM 815 C ARG A 53 -9.661 -3.077 2.322 1.00 0.00 C ATOM 816 O ARG A 53 -10.728 -2.679 1.860 1.00 0.00 O ATOM 817 CB ARG A 53 -9.781 -5.608 2.502 1.00 0.00 C ATOM 818 CG ARG A 53 -9.806 -5.577 4.028 1.00 0.00 C ATOM 819 CD ARG A 53 -10.560 -6.746 4.632 1.00 0.00 C ATOM 820 NE ARG A 53 -9.806 -8.000 4.601 1.00 0.00 N ATOM 821 CZ ARG A 53 -9.962 -8.991 5.485 1.00 0.00 C ATOM 822 NH1 ARG A 53 -10.816 -8.882 6.495 1.00 0.00 N ATOM 823 NH2 ARG A 53 -9.259 -10.097 5.373 1.00 0.00 N ATOM 0 H ARG A 53 -7.338 -5.169 2.817 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.193 -4.467 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.807 -5.634 2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.303 -6.532 2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.782 -5.579 4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.265 -4.646 4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.816 -6.510 5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.498 -6.881 4.094 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.118 -8.126 3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.367 -8.031 6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.921 -9.649 7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.591 -10.202 4.609 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.382 -10.850 6.050 1.00 0.00 H new ATOM 837 N GLU A 54 -8.973 -2.401 3.242 1.00 0.00 N ATOM 838 CA GLU A 54 -9.431 -1.129 3.777 1.00 0.00 C ATOM 839 C GLU A 54 -8.926 0.036 2.905 1.00 0.00 C ATOM 840 O GLU A 54 -9.675 0.969 2.622 1.00 0.00 O ATOM 841 CB GLU A 54 -8.954 -1.006 5.236 1.00 0.00 C ATOM 842 CG GLU A 54 -9.558 0.152 6.022 1.00 0.00 C ATOM 843 CD GLU A 54 -8.654 1.361 6.088 1.00 0.00 C ATOM 844 OE1 GLU A 54 -7.640 1.302 6.812 1.00 0.00 O ATOM 845 OE2 GLU A 54 -8.951 2.377 5.425 1.00 0.00 O ATOM 0 H GLU A 54 -8.087 -2.722 3.633 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.520 -1.085 3.762 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -9.184 -1.936 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.869 -0.899 5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.505 0.439 5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.782 -0.182 7.035 1.00 0.00 H new ATOM 852 N ALA A 55 -7.676 -0.056 2.445 1.00 0.00 N ATOM 853 CA ALA A 55 -7.036 1.034 1.700 1.00 0.00 C ATOM 854 C ALA A 55 -7.375 1.003 0.207 1.00 0.00 C ATOM 855 O ALA A 55 -7.274 2.026 -0.472 1.00 0.00 O ATOM 856 CB ALA A 55 -5.527 0.985 1.888 1.00 0.00 C ATOM 0 H ALA A 55 -7.084 -0.876 2.575 1.00 0.00 H new ATOM 0 HA ALA A 55 -7.428 1.968 2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.064 1.799 1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.289 1.089 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.146 0.032 1.522 1.00 0.00 H new ATOM 862 N ASP A 56 -7.774 -0.166 -0.290 1.00 0.00 N ATOM 863 CA ASP A 56 -8.115 -0.330 -1.697 1.00 0.00 C ATOM 864 C ASP A 56 -9.574 0.045 -1.920 1.00 0.00 C ATOM 865 O ASP A 56 -10.472 -0.443 -1.227 1.00 0.00 O ATOM 866 CB ASP A 56 -7.851 -1.766 -2.156 1.00 0.00 C ATOM 867 CG ASP A 56 -7.704 -1.873 -3.653 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.774 -1.292 -4.195 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.530 -2.508 -4.300 1.00 0.00 O ATOM 0 H ASP A 56 -7.869 -1.016 0.266 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.485 0.332 -2.291 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.945 -2.137 -1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.670 -2.406 -1.827 1.00 0.00 H new ATOM 874 N ILE A 57 -9.786 0.942 -2.873 1.00 0.00 N ATOM 875 CA ILE A 57 -11.089 1.551 -3.119 1.00 0.00 C ATOM 876 C ILE A 57 -12.009 0.608 -3.909 1.00 0.00 C ATOM 877 O ILE A 57 -13.188 0.482 -3.605 1.00 0.00 O ATOM 878 CB ILE A 57 -10.931 2.864 -3.937 1.00 0.00 C ATOM 879 CG1 ILE A 57 -9.696 3.680 -3.508 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.180 3.724 -3.878 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.659 4.199 -2.092 1.00 0.00 C ATOM 0 H ILE A 57 -9.054 1.271 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.531 1.760 -2.145 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.780 2.555 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.813 3.059 -3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.607 4.533 -4.181 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.025 4.631 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -13.024 3.168 -4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -12.389 3.992 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -8.734 4.753 -1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -10.511 4.858 -1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -9.705 3.361 -1.396 1.00 0.00 H new ATOM 893 N ASP A 58 -11.443 -0.060 -4.907 1.00 0.00 N ATOM 894 CA ASP A 58 -12.239 -0.809 -5.887 1.00 0.00 C ATOM 895 C ASP A 58 -12.304 -2.319 -5.599 1.00 0.00 C ATOM 896 O ASP A 58 -13.139 -3.023 -6.176 1.00 0.00 O ATOM 897 CB ASP A 58 -11.639 -0.574 -7.291 1.00 0.00 C ATOM 898 CG ASP A 58 -10.129 -0.803 -7.344 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.652 -1.752 -6.772 1.00 0.00 O ATOM 900 OD2 ASP A 58 -9.390 0.015 -7.893 1.00 0.00 O ATOM 0 H ASP A 58 -10.436 -0.102 -5.064 1.00 0.00 H new ATOM 0 HA ASP A 58 -13.263 -0.441 -5.825 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -12.126 -1.239 -8.004 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.857 0.446 -7.607 1.00 0.00 H new ATOM 905 N GLY A 59 -11.453 -2.797 -4.680 1.00 0.00 N ATOM 906 CA GLY A 59 -11.378 -4.222 -4.353 1.00 0.00 C ATOM 907 C GLY A 59 -10.763 -5.097 -5.459 1.00 0.00 C ATOM 908 O GLY A 59 -11.377 -6.083 -5.878 1.00 0.00 O ATOM 0 H GLY A 59 -10.806 -2.213 -4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -10.791 -4.343 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.382 -4.586 -4.135 1.00 0.00 H new ATOM 912 N ASP A 60 -9.556 -4.743 -5.923 1.00 0.00 N ATOM 913 CA ASP A 60 -8.840 -5.544 -6.933 1.00 0.00 C ATOM 914 C ASP A 60 -7.633 -6.276 -6.332 1.00 0.00 C ATOM 915 O ASP A 60 -7.079 -7.186 -6.954 1.00 0.00 O ATOM 916 CB ASP A 60 -8.396 -4.690 -8.157 1.00 0.00 C ATOM 917 CG ASP A 60 -7.541 -3.462 -7.830 1.00 0.00 C ATOM 918 OD1 ASP A 60 -7.007 -3.371 -6.732 1.00 0.00 O ATOM 919 OD2 ASP A 60 -7.459 -2.531 -8.650 1.00 0.00 O ATOM 0 H ASP A 60 -9.054 -3.909 -5.617 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.552 -6.290 -7.286 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -7.836 -5.329 -8.840 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -9.288 -4.359 -8.689 1.00 0.00 H new ATOM 924 N GLY A 61 -7.225 -5.861 -5.133 1.00 0.00 N ATOM 925 CA GLY A 61 -6.095 -6.473 -4.453 1.00 0.00 C ATOM 926 C GLY A 61 -4.838 -5.611 -4.460 1.00 0.00 C ATOM 927 O GLY A 61 -3.910 -5.869 -3.688 1.00 0.00 O ATOM 0 H GLY A 61 -7.665 -5.100 -4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.374 -6.685 -3.421 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.872 -7.430 -4.926 1.00 0.00 H new ATOM 931 N GLN A 62 -4.794 -4.591 -5.328 1.00 0.00 N ATOM 932 CA GLN A 62 -3.640 -3.693 -5.397 1.00 0.00 C ATOM 933 C GLN A 62 -4.045 -2.227 -5.425 1.00 0.00 C ATOM 934 O GLN A 62 -4.914 -1.776 -6.180 1.00 0.00 O ATOM 935 CB GLN A 62 -2.765 -3.947 -6.605 1.00 0.00 C ATOM 936 CG GLN A 62 -2.105 -5.326 -6.672 1.00 0.00 C ATOM 937 CD GLN A 62 -1.240 -5.519 -7.909 1.00 0.00 C ATOM 938 OE1 GLN A 62 -0.215 -6.200 -7.861 1.00 0.00 O ATOM 939 NE2 GLN A 62 -1.670 -4.979 -9.035 1.00 0.00 N ATOM 0 H GLN A 62 -5.541 -4.370 -5.987 1.00 0.00 H new ATOM 0 HA GLN A 62 -3.078 -3.908 -4.488 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.369 -3.810 -7.502 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.982 -3.189 -6.629 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -1.492 -5.472 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -2.879 -6.093 -6.655 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -2.523 -4.420 -9.039 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.149 -5.121 -9.900 1.00 0.00 H new ATOM 948 N VAL A 63 -3.297 -1.489 -4.662 1.00 0.00 N ATOM 949 CA VAL A 63 -3.588 -0.096 -4.338 1.00 0.00 C ATOM 950 C VAL A 63 -2.732 0.823 -5.211 1.00 0.00 C ATOM 951 O VAL A 63 -1.530 0.940 -4.993 1.00 0.00 O ATOM 952 CB VAL A 63 -3.295 0.176 -2.828 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.668 1.592 -2.416 1.00 0.00 C ATOM 954 CG2 VAL A 63 -4.016 -0.822 -1.929 1.00 0.00 C ATOM 0 H VAL A 63 -2.441 -1.834 -4.228 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.642 0.104 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.219 0.055 -2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.446 1.734 -1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -3.093 2.306 -3.006 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.732 1.753 -2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.789 -0.602 -0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.091 -0.746 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.684 -1.832 -2.167 1.00 0.00 H new ATOM 964 N ASN A 64 -3.337 1.459 -6.216 1.00 0.00 N ATOM 965 CA ASN A 64 -2.573 2.360 -7.085 1.00 0.00 C ATOM 966 C ASN A 64 -2.486 3.764 -6.474 1.00 0.00 C ATOM 967 O ASN A 64 -2.902 3.964 -5.333 1.00 0.00 O ATOM 968 CB ASN A 64 -3.120 2.391 -8.538 1.00 0.00 C ATOM 969 CG ASN A 64 -4.374 3.224 -8.777 1.00 0.00 C ATOM 970 OD1 ASN A 64 -4.290 4.407 -9.100 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.533 2.614 -8.653 1.00 0.00 N ATOM 0 H ASN A 64 -4.327 1.372 -6.446 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.561 1.962 -7.154 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.332 2.766 -9.191 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.328 1.366 -8.846 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.399 3.124 -8.827 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.566 1.631 -8.383 1.00 0.00 H new ATOM 978 N TYR A 65 -1.911 4.707 -7.237 1.00 0.00 N ATOM 979 CA TYR A 65 -1.676 6.088 -6.797 1.00 0.00 C ATOM 980 C TYR A 65 -2.917 6.768 -6.190 1.00 0.00 C ATOM 981 O TYR A 65 -2.852 7.240 -5.060 1.00 0.00 O ATOM 982 CB TYR A 65 -1.128 6.910 -7.977 1.00 0.00 C ATOM 983 CG TYR A 65 -0.950 8.389 -7.685 1.00 0.00 C ATOM 984 CD1 TYR A 65 -0.097 8.829 -6.678 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.647 9.343 -8.419 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.047 10.174 -6.406 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.502 10.690 -8.155 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.656 11.101 -7.150 1.00 0.00 C ATOM 989 OH TYR A 65 -0.518 12.446 -6.882 1.00 0.00 O ATOM 0 H TYR A 65 -1.593 4.527 -8.189 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.944 6.046 -5.990 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.167 6.494 -8.278 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.803 6.799 -8.825 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.461 8.107 -6.100 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.312 9.025 -9.208 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.706 10.500 -5.615 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.050 11.418 -8.734 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.080 12.962 -7.497 1.00 0.00 H new ATOM 999 N GLU A 66 -4.041 6.767 -6.912 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.254 7.465 -6.455 1.00 0.00 C ATOM 1001 C GLU A 66 -5.898 6.776 -5.241 1.00 0.00 C ATOM 1002 O GLU A 66 -6.452 7.446 -4.380 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.275 7.618 -7.597 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.698 6.310 -8.250 1.00 0.00 C ATOM 1005 CD GLU A 66 -7.779 6.497 -9.289 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -7.493 7.072 -10.354 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -8.925 6.074 -9.038 1.00 0.00 O ATOM 0 H GLU A 66 -4.140 6.295 -7.811 1.00 0.00 H new ATOM 0 HA GLU A 66 -4.942 8.460 -6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.162 8.118 -7.209 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -5.851 8.269 -8.361 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -5.830 5.844 -8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.054 5.624 -7.481 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.776 5.445 -5.169 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.293 4.653 -4.061 1.00 0.00 C ATOM 1016 C GLU A 67 -5.504 4.903 -2.772 1.00 0.00 C ATOM 1017 O GLU A 67 -6.077 4.937 -1.678 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.248 3.172 -4.444 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.186 2.832 -5.586 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.281 1.359 -5.855 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.414 0.783 -6.535 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.252 0.755 -5.400 1.00 0.00 O ATOM 0 H GLU A 67 -5.311 4.889 -5.887 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.323 4.952 -3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.229 2.905 -4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.508 2.568 -3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.180 3.218 -5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.846 3.339 -6.489 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.195 5.112 -2.926 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.313 5.416 -1.812 1.00 0.00 C ATOM 1031 C PHE A 68 -3.559 6.842 -1.311 1.00 0.00 C ATOM 1032 O PHE A 68 -3.627 7.056 -0.110 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.851 5.225 -2.235 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.849 5.319 -1.112 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.744 4.309 -0.171 1.00 0.00 C ATOM 1036 CD2 PHE A 68 -0.005 6.411 -1.013 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.181 4.391 0.850 1.00 0.00 C ATOM 1038 CE2 PHE A 68 0.920 6.500 0.007 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.014 5.490 0.936 1.00 0.00 C ATOM 0 H PHE A 68 -3.722 5.074 -3.829 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.526 4.731 -0.992 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.750 4.250 -2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.604 5.975 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.393 3.448 -0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -0.071 7.204 -1.743 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.254 3.598 1.580 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.569 7.361 0.076 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.740 5.556 1.733 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.725 7.795 -2.244 1.00 0.00 N ATOM 1050 CA VAL A 69 -4.002 9.204 -1.903 1.00 0.00 C ATOM 1051 C VAL A 69 -5.314 9.339 -1.128 1.00 0.00 C ATOM 1052 O VAL A 69 -5.341 10.039 -0.124 1.00 0.00 O ATOM 1053 CB VAL A 69 -4.019 10.135 -3.161 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.458 11.551 -2.816 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.653 10.183 -3.814 1.00 0.00 C ATOM 0 H VAL A 69 -3.672 7.615 -3.247 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.181 9.532 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.743 9.709 -3.856 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.455 12.163 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.464 11.528 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.770 11.978 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.689 10.836 -4.686 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.923 10.568 -3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.363 9.179 -4.124 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.362 8.628 -1.566 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.669 8.636 -0.882 1.00 0.00 C ATOM 1067 C GLN A 70 -7.564 8.200 0.578 1.00 0.00 C ATOM 1068 O GLN A 70 -8.148 8.832 1.438 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.680 7.725 -1.581 1.00 0.00 C ATOM 1070 CG GLN A 70 -9.191 8.227 -2.925 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.948 9.550 -2.863 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -9.932 10.317 -3.816 1.00 0.00 O ATOM 1073 NE2 GLN A 70 -10.623 9.822 -1.755 1.00 0.00 N ATOM 0 H GLN A 70 -6.332 8.036 -2.396 1.00 0.00 H new ATOM 0 HA GLN A 70 -8.012 9.670 -0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.222 6.747 -1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.533 7.581 -0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -8.344 8.340 -3.602 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.845 7.469 -3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -10.616 9.161 -0.978 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -11.150 10.692 -1.679 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.795 7.140 0.841 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.592 6.626 2.203 1.00 0.00 C ATOM 1084 C HIS A 71 -5.744 7.595 3.062 1.00 0.00 C ATOM 1085 O HIS A 71 -6.002 7.761 4.251 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.940 5.221 2.123 1.00 0.00 C ATOM 1087 CG HIS A 71 -5.586 4.599 3.455 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -6.526 4.245 4.398 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -4.383 4.322 4.004 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -5.916 3.785 5.467 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -4.615 3.819 5.257 1.00 0.00 N ATOM 0 H HIS A 71 -6.297 6.615 0.122 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.560 6.545 2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -6.621 4.552 1.597 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -5.034 5.292 1.521 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -3.418 4.470 3.541 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.400 3.437 6.368 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -3.899 3.520 5.919 1.00 0.00 H new ATOM 1100 N MET A 72 -4.754 8.231 2.445 1.00 0.00 N ATOM 1101 CA MET A 72 -3.794 9.078 3.160 1.00 0.00 C ATOM 1102 C MET A 72 -4.363 10.461 3.503 1.00 0.00 C ATOM 1103 O MET A 72 -4.086 11.000 4.575 1.00 0.00 O ATOM 1104 CB MET A 72 -2.526 9.219 2.320 1.00 0.00 C ATOM 1105 CG MET A 72 -1.711 7.937 2.224 1.00 0.00 C ATOM 1106 SD MET A 72 -0.862 7.502 3.753 1.00 0.00 S ATOM 1107 CE MET A 72 0.562 8.585 3.652 1.00 0.00 C ATOM 0 H MET A 72 -4.591 8.177 1.440 1.00 0.00 H new ATOM 0 HA MET A 72 -3.566 8.593 4.109 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.800 9.541 1.315 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.903 10.004 2.748 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.371 7.118 1.940 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.975 8.044 1.428 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.193 8.439 4.528 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.132 8.354 2.752 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.228 9.622 3.614 1.00 0.00 H new ATOM 1117 N THR A 73 -5.178 11.017 2.604 1.00 0.00 N ATOM 1118 CA THR A 73 -5.767 12.341 2.809 1.00 0.00 C ATOM 1119 C THR A 73 -7.050 12.262 3.642 1.00 0.00 C ATOM 1120 O THR A 73 -7.416 13.229 4.304 1.00 0.00 O ATOM 1121 CB THR A 73 -6.054 13.067 1.472 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.890 12.261 0.638 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.762 13.387 0.729 1.00 0.00 C ATOM 0 H THR A 73 -5.445 10.570 1.727 1.00 0.00 H new ATOM 0 HA THR A 73 -5.026 12.923 3.358 1.00 0.00 H new ATOM 0 HB THR A 73 -6.563 14.002 1.707 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.374 11.504 0.292 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.996 13.896 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.137 14.032 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.227 12.462 0.514 1.00 0.00 H new