USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 41 THR OG1 : rot -170:sc= -0.258 USER MOD Set 1.2: A 45 GLN : amide:sc= 0 K(o=-0.26,f=-2.7!) USER MOD Set 2.1: A 25 GLN : amide:sc= -1.22 K(o=-4.1,f=-9.8!) USER MOD Set 2.2: A 40 THR OG1 : rot 180:sc= -2.85! USER MOD Single : A 13 SER OG : rot 180:sc= 0.027 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0.0051) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -157:sc=-0.00948 (180deg=-0.484) USER MOD Single : A 46 GLN : amide:sc= -0.0319 X(o=-0.032,f=0) USER MOD Single : A 47 SER OG : rot 150:sc= -3.42! USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0763 X(o=-0.076,f=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 114:sc= -0.606 USER MOD Single : A 60 MET CE :methyl -124:sc= -14.8! (180deg=-20.9!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0264 K(o=-0.026,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.882 -4.373 -1.809 1.00 0.00 N ATOM 151 CA PHE A 11 10.553 -4.482 -2.471 1.00 0.00 C ATOM 152 C PHE A 11 9.920 -5.834 -2.145 1.00 0.00 C ATOM 153 O PHE A 11 10.599 -6.834 -2.018 1.00 0.00 O ATOM 154 CB PHE A 11 10.820 -4.360 -3.975 1.00 0.00 C ATOM 155 CG PHE A 11 10.212 -3.081 -4.503 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.938 -2.680 -4.082 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.926 -2.294 -5.415 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.379 -1.496 -4.570 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.366 -1.108 -5.904 1.00 0.00 C ATOM 160 CZ PHE A 11 9.092 -0.707 -5.482 1.00 0.00 C ATOM 0 HA PHE A 11 9.864 -3.709 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.893 -4.368 -4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.397 -5.217 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.387 -3.287 -3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.908 -2.602 -5.741 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.396 -1.189 -4.244 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.917 -0.501 -6.608 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.660 0.208 -5.859 1.00 0.00 H new ATOM 170 N VAL A 12 8.627 -5.871 -2.006 1.00 0.00 N ATOM 171 CA VAL A 12 7.943 -7.156 -1.681 1.00 0.00 C ATOM 172 C VAL A 12 8.382 -8.261 -2.647 1.00 0.00 C ATOM 173 O VAL A 12 8.651 -8.017 -3.806 1.00 0.00 O ATOM 174 CB VAL A 12 6.445 -6.881 -1.854 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.946 -6.030 -0.688 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.191 -6.143 -3.176 1.00 0.00 C ATOM 0 H VAL A 12 8.010 -5.065 -2.103 1.00 0.00 H new ATOM 0 HA VAL A 12 8.186 -7.491 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 12 5.909 -7.830 -1.871 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.881 -5.834 -0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.112 -6.563 0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.489 -5.085 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.123 -5.953 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.730 -5.195 -3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.539 -6.756 -4.007 1.00 0.00 H new ATOM 186 N SER A 13 8.435 -9.479 -2.180 1.00 0.00 N ATOM 187 CA SER A 13 8.834 -10.598 -3.076 1.00 0.00 C ATOM 188 C SER A 13 7.729 -10.833 -4.108 1.00 0.00 C ATOM 189 O SER A 13 7.965 -11.340 -5.187 1.00 0.00 O ATOM 190 CB SER A 13 8.979 -11.813 -2.162 1.00 0.00 C ATOM 191 OG SER A 13 7.812 -11.941 -1.360 1.00 0.00 O ATOM 0 H SER A 13 8.220 -9.746 -1.219 1.00 0.00 H new ATOM 0 HA SER A 13 9.757 -10.395 -3.619 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.126 -12.714 -2.757 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.859 -11.703 -1.528 1.00 0.00 H new ATOM 0 HG SER A 13 7.902 -12.721 -0.774 1.00 0.00 H new ATOM 197 N LYS A 14 6.520 -10.460 -3.781 1.00 0.00 N ATOM 198 CA LYS A 14 5.395 -10.653 -4.736 1.00 0.00 C ATOM 199 C LYS A 14 4.181 -9.827 -4.300 1.00 0.00 C ATOM 200 O LYS A 14 4.151 -9.267 -3.223 1.00 0.00 O ATOM 201 CB LYS A 14 5.078 -12.148 -4.685 1.00 0.00 C ATOM 202 CG LYS A 14 4.769 -12.556 -3.244 1.00 0.00 C ATOM 203 CD LYS A 14 4.843 -14.081 -3.117 1.00 0.00 C ATOM 204 CE LYS A 14 5.166 -14.459 -1.669 1.00 0.00 C ATOM 205 NZ LYS A 14 3.852 -14.788 -1.054 1.00 0.00 N ATOM 0 H LYS A 14 6.265 -10.030 -2.892 1.00 0.00 H new ATOM 0 HA LYS A 14 5.651 -10.329 -5.745 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.227 -12.372 -5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.923 -12.723 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.480 -12.089 -2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.777 -12.205 -2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.895 -14.528 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.608 -14.475 -3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.846 -15.310 -1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.652 -13.636 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.992 -15.057 -0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.228 -13.958 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.416 -15.580 -1.569 1.00 0.00 H new ATOM 219 N ARG A 15 3.182 -9.743 -5.137 1.00 0.00 N ATOM 220 CA ARG A 15 1.969 -8.950 -4.781 1.00 0.00 C ATOM 221 C ARG A 15 1.380 -9.430 -3.452 1.00 0.00 C ATOM 222 O ARG A 15 1.969 -10.227 -2.747 1.00 0.00 O ATOM 223 CB ARG A 15 0.990 -9.204 -5.924 1.00 0.00 C ATOM 224 CG ARG A 15 0.711 -10.700 -6.025 1.00 0.00 C ATOM 225 CD ARG A 15 -0.637 -11.004 -5.375 1.00 0.00 C ATOM 226 NE ARG A 15 -0.466 -12.340 -4.736 1.00 0.00 N ATOM 227 CZ ARG A 15 -0.901 -13.414 -5.339 1.00 0.00 C ATOM 228 NH1 ARG A 15 -0.446 -13.732 -6.520 1.00 0.00 N ATOM 229 NH2 ARG A 15 -1.790 -14.172 -4.758 1.00 0.00 N ATOM 0 H ARG A 15 3.153 -10.190 -6.053 1.00 0.00 H new ATOM 0 HA ARG A 15 2.193 -7.891 -4.656 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.061 -8.660 -5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.405 -8.836 -6.862 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.703 -11.011 -7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.502 -11.264 -5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.900 -10.245 -4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.437 -11.020 -6.115 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.009 -12.416 -3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.251 -13.141 -6.974 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.787 -14.571 -6.989 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.145 -13.926 -3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.130 -15.011 -5.228 1.00 0.00 H new ATOM 243 N ILE A 16 0.219 -8.945 -3.106 1.00 0.00 N ATOM 244 CA ILE A 16 -0.420 -9.361 -1.819 1.00 0.00 C ATOM 245 C ILE A 16 -1.886 -9.729 -2.079 1.00 0.00 C ATOM 246 O ILE A 16 -2.450 -9.313 -3.067 1.00 0.00 O ATOM 247 CB ILE A 16 -0.355 -8.141 -0.865 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.738 -7.141 -1.300 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.057 -8.632 0.553 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.891 -6.025 -0.257 1.00 0.00 C ATOM 0 H ILE A 16 -0.318 -8.277 -3.659 1.00 0.00 H new ATOM 0 HA ILE A 16 0.088 -10.223 -1.386 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.316 -7.627 -0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.687 -7.662 -1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.481 -6.710 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.010 -7.780 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.847 -9.310 0.877 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.898 -9.157 0.563 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.665 -5.329 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.054 -5.493 -0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.171 -6.460 0.703 1.00 0.00 H new ATOM 262 N PRO A 17 -2.464 -10.487 -1.180 1.00 0.00 N ATOM 263 CA PRO A 17 -3.877 -10.876 -1.325 1.00 0.00 C ATOM 264 C PRO A 17 -4.770 -9.780 -0.740 1.00 0.00 C ATOM 265 O PRO A 17 -4.746 -9.520 0.446 1.00 0.00 O ATOM 266 CB PRO A 17 -3.977 -12.162 -0.523 1.00 0.00 C ATOM 267 CG PRO A 17 -2.869 -12.100 0.482 1.00 0.00 C ATOM 268 CD PRO A 17 -1.874 -11.054 0.033 1.00 0.00 C ATOM 0 HA PRO A 17 -4.195 -11.013 -2.359 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.947 -12.243 -0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.872 -13.035 -1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.264 -11.850 1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.383 -13.072 0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.727 -10.291 0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.898 -11.495 -0.169 1.00 0.00 H new ATOM 276 N GLU A 18 -5.540 -9.121 -1.563 1.00 0.00 N ATOM 277 CA GLU A 18 -6.425 -8.023 -1.062 1.00 0.00 C ATOM 278 C GLU A 18 -7.177 -8.452 0.204 1.00 0.00 C ATOM 279 O GLU A 18 -7.555 -7.631 1.018 1.00 0.00 O ATOM 280 CB GLU A 18 -7.404 -7.762 -2.204 1.00 0.00 C ATOM 281 CG GLU A 18 -8.370 -6.644 -1.806 1.00 0.00 C ATOM 282 CD GLU A 18 -8.307 -5.523 -2.846 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.031 -5.607 -3.822 1.00 0.00 O ATOM 284 OE2 GLU A 18 -7.536 -4.598 -2.646 1.00 0.00 O ATOM 0 H GLU A 18 -5.596 -9.295 -2.567 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.855 -7.134 -0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.860 -7.482 -3.106 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.959 -8.671 -2.435 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.386 -7.034 -1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.109 -6.256 -0.821 1.00 0.00 H new ATOM 291 N ASN A 19 -7.400 -9.725 0.377 1.00 0.00 N ATOM 292 CA ASN A 19 -8.130 -10.197 1.591 1.00 0.00 C ATOM 293 C ASN A 19 -7.265 -10.026 2.846 1.00 0.00 C ATOM 294 O ASN A 19 -7.735 -10.176 3.957 1.00 0.00 O ATOM 295 CB ASN A 19 -8.405 -11.678 1.331 1.00 0.00 C ATOM 296 CG ASN A 19 -9.838 -12.015 1.749 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.161 -11.991 2.920 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.713 -12.335 0.836 1.00 0.00 N ATOM 0 H ASN A 19 -7.109 -10.460 -0.268 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.045 -9.630 1.764 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.261 -11.905 0.275 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.699 -12.293 1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.670 -12.565 1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.441 -12.355 -0.147 1.00 0.00 H new ATOM 305 N ARG A 20 -6.004 -9.728 2.683 1.00 0.00 N ATOM 306 CA ARG A 20 -5.114 -9.566 3.865 1.00 0.00 C ATOM 307 C ARG A 20 -4.676 -8.109 4.017 1.00 0.00 C ATOM 308 O ARG A 20 -4.450 -7.626 5.108 1.00 0.00 O ATOM 309 CB ARG A 20 -3.910 -10.448 3.549 1.00 0.00 C ATOM 310 CG ARG A 20 -4.317 -11.916 3.650 1.00 0.00 C ATOM 311 CD ARG A 20 -3.101 -12.761 4.033 1.00 0.00 C ATOM 312 NE ARG A 20 -2.773 -12.348 5.425 1.00 0.00 N ATOM 313 CZ ARG A 20 -1.693 -12.802 6.004 1.00 0.00 C ATOM 314 NH1 ARG A 20 -0.527 -12.316 5.681 1.00 0.00 N ATOM 315 NH2 ARG A 20 -1.781 -13.741 6.906 1.00 0.00 N ATOM 0 H ARG A 20 -5.552 -9.590 1.779 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.608 -9.841 4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.538 -10.230 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.097 -10.236 4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.104 -12.035 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.724 -12.257 2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.327 -13.826 3.979 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.264 -12.578 3.359 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.391 -11.711 5.927 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.458 -11.582 4.977 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.316 -12.670 6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.693 -14.121 7.159 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.938 -14.095 7.358 1.00 0.00 H new ATOM 329 N VAL A 21 -4.540 -7.411 2.927 1.00 0.00 N ATOM 330 CA VAL A 21 -4.099 -5.987 2.997 1.00 0.00 C ATOM 331 C VAL A 21 -5.196 -5.107 3.601 1.00 0.00 C ATOM 332 O VAL A 21 -6.367 -5.425 3.537 1.00 0.00 O ATOM 333 CB VAL A 21 -3.834 -5.574 1.550 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.198 -4.186 1.533 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.882 -6.577 0.890 1.00 0.00 C ATOM 0 H VAL A 21 -4.715 -7.764 1.986 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.217 -5.872 3.627 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.775 -5.557 1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.007 -3.886 0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.875 -3.470 2.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.258 -4.210 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.696 -6.278 -0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.939 -6.598 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.332 -7.570 0.905 1.00 0.00 H new ATOM 345 N VAL A 22 -4.825 -3.995 4.180 1.00 0.00 N ATOM 346 CA VAL A 22 -5.839 -3.092 4.779 1.00 0.00 C ATOM 347 C VAL A 22 -5.684 -1.674 4.235 1.00 0.00 C ATOM 348 O VAL A 22 -6.650 -0.979 3.994 1.00 0.00 O ATOM 349 CB VAL A 22 -5.557 -3.097 6.280 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.908 -4.458 6.862 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.077 -2.799 6.553 1.00 0.00 C ATOM 0 H VAL A 22 -3.859 -3.677 4.262 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.851 -3.423 4.546 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.166 -2.324 6.748 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.706 -4.459 7.933 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.965 -4.665 6.692 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.305 -5.227 6.378 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.896 -2.807 7.628 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.459 -3.559 6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.823 -1.819 6.150 1.00 0.00 H new ATOM 361 N SER A 23 -4.471 -1.233 4.062 1.00 0.00 N ATOM 362 CA SER A 23 -4.246 0.148 3.556 1.00 0.00 C ATOM 363 C SER A 23 -2.754 0.376 3.326 1.00 0.00 C ATOM 364 O SER A 23 -1.921 -0.178 4.015 1.00 0.00 O ATOM 365 CB SER A 23 -4.757 1.044 4.677 1.00 0.00 C ATOM 366 OG SER A 23 -4.530 2.406 4.337 1.00 0.00 O ATOM 0 H SER A 23 -3.624 -1.770 4.249 1.00 0.00 H new ATOM 0 HA SER A 23 -4.748 0.343 2.609 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.821 0.871 4.839 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.249 0.802 5.611 1.00 0.00 H new ATOM 0 HG SER A 23 -4.860 2.982 5.057 1.00 0.00 H new ATOM 372 N TYR A 24 -2.403 1.163 2.348 1.00 0.00 N ATOM 373 CA TYR A 24 -0.966 1.387 2.069 1.00 0.00 C ATOM 374 C TYR A 24 -0.429 2.651 2.741 1.00 0.00 C ATOM 375 O TYR A 24 -1.072 3.281 3.559 1.00 0.00 O ATOM 376 CB TYR A 24 -0.885 1.512 0.547 1.00 0.00 C ATOM 377 CG TYR A 24 -1.477 2.833 0.091 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.658 3.966 -0.018 1.00 0.00 C ATOM 379 CD2 TYR A 24 -2.836 2.922 -0.224 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.203 5.183 -0.441 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.382 4.139 -0.647 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.564 5.271 -0.755 1.00 0.00 C ATOM 383 OH TYR A 24 -3.101 6.473 -1.174 1.00 0.00 O ATOM 0 H TYR A 24 -3.050 1.658 1.734 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.358 0.573 2.464 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.154 1.442 0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.420 0.686 0.079 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.392 3.899 0.224 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.466 2.049 -0.141 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.573 6.056 -0.525 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.432 4.205 -0.890 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.058 6.359 -1.352 1.00 0.00 H new ATOM 393 N GLN A 25 0.760 3.010 2.364 1.00 0.00 N ATOM 394 CA GLN A 25 1.427 4.217 2.905 1.00 0.00 C ATOM 395 C GLN A 25 2.357 4.742 1.814 1.00 0.00 C ATOM 396 O GLN A 25 3.454 4.255 1.635 1.00 0.00 O ATOM 397 CB GLN A 25 2.222 3.720 4.114 1.00 0.00 C ATOM 398 CG GLN A 25 1.471 4.068 5.400 1.00 0.00 C ATOM 399 CD GLN A 25 0.858 2.798 5.991 1.00 0.00 C ATOM 400 OE1 GLN A 25 0.474 1.900 5.265 1.00 0.00 O ATOM 401 NE2 GLN A 25 0.748 2.679 7.286 1.00 0.00 N ATOM 0 H GLN A 25 1.315 2.497 1.679 1.00 0.00 H new ATOM 0 HA GLN A 25 0.745 5.016 3.196 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.369 2.642 4.047 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.212 4.177 4.124 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.151 4.525 6.119 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.690 4.799 5.191 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.069 3.430 7.896 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.341 1.835 7.688 1.00 0.00 H new ATOM 410 N LEU A 26 1.909 5.693 1.048 1.00 0.00 N ATOM 411 CA LEU A 26 2.757 6.203 -0.063 1.00 0.00 C ATOM 412 C LEU A 26 3.987 6.940 0.461 1.00 0.00 C ATOM 413 O LEU A 26 3.917 7.730 1.381 1.00 0.00 O ATOM 414 CB LEU A 26 1.855 7.152 -0.858 1.00 0.00 C ATOM 415 CG LEU A 26 1.387 6.464 -2.145 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.555 7.445 -2.971 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.604 6.016 -2.965 1.00 0.00 C ATOM 0 H LEU A 26 0.996 6.139 1.141 1.00 0.00 H new ATOM 0 HA LEU A 26 3.137 5.386 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.994 7.441 -0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.397 8.067 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 26 0.783 5.594 -1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.221 6.958 -3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.312 7.764 -2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.162 8.314 -3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.267 5.527 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.210 6.885 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.200 5.317 -2.379 1.00 0.00 H new ATOM 429 N SER A 27 5.117 6.684 -0.141 1.00 0.00 N ATOM 430 CA SER A 27 6.371 7.358 0.283 1.00 0.00 C ATOM 431 C SER A 27 7.176 7.762 -0.954 1.00 0.00 C ATOM 432 O SER A 27 8.390 7.700 -0.968 1.00 0.00 O ATOM 433 CB SER A 27 7.130 6.313 1.099 1.00 0.00 C ATOM 434 OG SER A 27 6.708 6.379 2.456 1.00 0.00 O ATOM 0 H SER A 27 5.223 6.029 -0.916 1.00 0.00 H new ATOM 0 HA SER A 27 6.186 8.263 0.862 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.946 5.317 0.697 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.203 6.491 1.031 1.00 0.00 H new ATOM 0 HG SER A 27 7.192 5.709 2.982 1.00 0.00 H new ATOM 561 N GLY A 36 8.305 4.034 -4.173 1.00 0.00 N ATOM 562 CA GLY A 36 7.262 2.972 -4.280 1.00 0.00 C ATOM 563 C GLY A 36 6.226 3.178 -3.173 1.00 0.00 C ATOM 564 O GLY A 36 6.273 4.154 -2.451 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.782 3.013 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.718 1.986 -4.190 1.00 0.00 H new ATOM 568 N VAL A 37 5.289 2.276 -3.023 1.00 0.00 N ATOM 569 CA VAL A 37 4.273 2.454 -1.948 1.00 0.00 C ATOM 570 C VAL A 37 4.519 1.442 -0.827 1.00 0.00 C ATOM 571 O VAL A 37 5.332 0.552 -0.955 1.00 0.00 O ATOM 572 CB VAL A 37 2.931 2.174 -2.620 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.801 2.477 -1.637 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.769 3.057 -3.859 1.00 0.00 C ATOM 0 H VAL A 37 5.186 1.435 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 37 4.310 3.449 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 37 2.894 1.126 -2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.841 2.278 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.906 1.845 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.848 3.525 -1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.809 2.849 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.810 4.106 -3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.573 2.846 -4.564 1.00 0.00 H new ATOM 584 N ILE A 38 3.819 1.563 0.266 1.00 0.00 N ATOM 585 CA ILE A 38 4.011 0.591 1.384 1.00 0.00 C ATOM 586 C ILE A 38 2.652 0.013 1.794 1.00 0.00 C ATOM 587 O ILE A 38 1.744 0.737 2.138 1.00 0.00 O ATOM 588 CB ILE A 38 4.643 1.411 2.516 1.00 0.00 C ATOM 589 CG1 ILE A 38 6.109 1.694 2.171 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.581 0.631 3.833 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.205 2.960 1.315 1.00 0.00 C ATOM 0 H ILE A 38 3.124 2.290 0.436 1.00 0.00 H new ATOM 0 HA ILE A 38 4.643 -0.255 1.115 1.00 0.00 H new ATOM 0 HB ILE A 38 4.094 2.346 2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.690 1.817 3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.536 0.847 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.033 1.224 4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.541 0.421 4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.125 -0.307 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.249 3.157 1.072 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.639 2.820 0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.795 3.805 1.868 1.00 0.00 H new ATOM 603 N PHE A 39 2.497 -1.284 1.753 1.00 0.00 N ATOM 604 CA PHE A 39 1.180 -1.877 2.129 1.00 0.00 C ATOM 605 C PHE A 39 1.276 -2.669 3.432 1.00 0.00 C ATOM 606 O PHE A 39 2.243 -3.359 3.689 1.00 0.00 O ATOM 607 CB PHE A 39 0.802 -2.790 0.967 1.00 0.00 C ATOM 608 CG PHE A 39 0.256 -1.937 -0.145 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.123 -1.147 -0.903 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.117 -1.920 -0.407 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.615 -0.338 -1.922 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.622 -1.113 -1.430 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.757 -0.321 -2.186 1.00 0.00 C ATOM 0 H PHE A 39 3.217 -1.952 1.479 1.00 0.00 H new ATOM 0 HA PHE A 39 0.431 -1.104 2.302 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.673 -3.349 0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.059 -3.521 1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.184 -1.162 -0.702 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.787 -2.530 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.284 0.276 -2.507 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.682 -1.102 -1.636 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.148 0.305 -2.975 1.00 0.00 H new ATOM 623 N THR A 40 0.267 -2.570 4.254 1.00 0.00 N ATOM 624 CA THR A 40 0.272 -3.307 5.542 1.00 0.00 C ATOM 625 C THR A 40 -0.777 -4.422 5.506 1.00 0.00 C ATOM 626 O THR A 40 -1.804 -4.299 4.869 1.00 0.00 O ATOM 627 CB THR A 40 -0.095 -2.256 6.596 1.00 0.00 C ATOM 628 OG1 THR A 40 0.969 -1.324 6.723 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.343 -2.939 7.943 1.00 0.00 C ATOM 0 H THR A 40 -0.565 -2.005 4.084 1.00 0.00 H new ATOM 0 HA THR A 40 1.232 -3.777 5.753 1.00 0.00 H new ATOM 0 HB THR A 40 -1.001 -1.735 6.287 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.735 -0.650 7.395 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.603 -2.188 8.689 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.162 -3.652 7.844 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.559 -3.464 8.256 1.00 0.00 H new ATOM 637 N THR A 41 -0.529 -5.501 6.190 1.00 0.00 N ATOM 638 CA THR A 41 -1.517 -6.613 6.200 1.00 0.00 C ATOM 639 C THR A 41 -2.370 -6.549 7.469 1.00 0.00 C ATOM 640 O THR A 41 -1.984 -5.963 8.460 1.00 0.00 O ATOM 641 CB THR A 41 -0.679 -7.890 6.182 1.00 0.00 C ATOM 642 OG1 THR A 41 0.489 -7.680 5.400 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.498 -9.031 5.581 1.00 0.00 C ATOM 0 H THR A 41 0.314 -5.662 6.742 1.00 0.00 H new ATOM 0 HA THR A 41 -2.202 -6.564 5.353 1.00 0.00 H new ATOM 0 HB THR A 41 -0.392 -8.149 7.201 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.945 -8.536 5.257 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.899 -9.942 5.569 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.392 -9.193 6.183 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.788 -8.774 4.562 1.00 0.00 H new ATOM 651 N LYS A 42 -3.527 -7.152 7.447 1.00 0.00 N ATOM 652 CA LYS A 42 -4.404 -7.126 8.653 1.00 0.00 C ATOM 653 C LYS A 42 -3.784 -7.955 9.783 1.00 0.00 C ATOM 654 O LYS A 42 -4.125 -7.799 10.938 1.00 0.00 O ATOM 655 CB LYS A 42 -5.728 -7.745 8.193 1.00 0.00 C ATOM 656 CG LYS A 42 -5.506 -9.205 7.789 1.00 0.00 C ATOM 657 CD LYS A 42 -6.834 -9.820 7.347 1.00 0.00 C ATOM 658 CE LYS A 42 -6.912 -11.270 7.828 1.00 0.00 C ATOM 659 NZ LYS A 42 -7.962 -11.268 8.884 1.00 0.00 N ATOM 0 H LYS A 42 -3.903 -7.661 6.647 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.539 -6.117 9.043 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.464 -7.688 8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.130 -7.182 7.350 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.779 -9.263 6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.094 -9.767 8.627 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.666 -9.246 7.754 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.921 -9.781 6.261 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.174 -11.943 7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.954 -11.607 8.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.074 -12.230 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.682 -10.623 9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.864 -10.950 8.476 1.00 0.00 H new ATOM 673 N LYS A 43 -2.874 -8.834 9.459 1.00 0.00 N ATOM 674 CA LYS A 43 -2.236 -9.669 10.518 1.00 0.00 C ATOM 675 C LYS A 43 -1.227 -8.838 11.315 1.00 0.00 C ATOM 676 O LYS A 43 -0.889 -9.161 12.437 1.00 0.00 O ATOM 677 CB LYS A 43 -1.523 -10.791 9.761 1.00 0.00 C ATOM 678 CG LYS A 43 -1.179 -11.922 10.731 1.00 0.00 C ATOM 679 CD LYS A 43 -0.064 -12.785 10.135 1.00 0.00 C ATOM 680 CE LYS A 43 -0.004 -14.122 10.876 1.00 0.00 C ATOM 681 NZ LYS A 43 0.343 -13.769 12.280 1.00 0.00 N ATOM 0 H LYS A 43 -2.545 -9.010 8.510 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.964 -10.054 11.232 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.160 -11.166 8.960 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.615 -10.409 9.294 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.862 -11.510 11.689 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.062 -12.532 10.923 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.247 -12.953 9.074 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.893 -12.269 10.216 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.959 -14.645 10.825 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.745 -14.782 10.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.777 -14.591 12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.014 -12.975 12.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.519 -13.495 12.792 1.00 0.00 H new ATOM 695 N GLY A 44 -0.743 -7.770 10.744 1.00 0.00 N ATOM 696 CA GLY A 44 0.243 -6.920 11.467 1.00 0.00 C ATOM 697 C GLY A 44 1.559 -6.882 10.690 1.00 0.00 C ATOM 698 O GLY A 44 2.624 -6.756 11.260 1.00 0.00 O ATOM 0 H GLY A 44 -0.988 -7.449 9.807 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.150 -5.910 11.585 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.412 -7.315 12.469 1.00 0.00 H new ATOM 702 N GLN A 45 1.498 -6.987 9.390 1.00 0.00 N ATOM 703 CA GLN A 45 2.750 -6.951 8.580 1.00 0.00 C ATOM 704 C GLN A 45 2.847 -5.625 7.823 1.00 0.00 C ATOM 705 O GLN A 45 1.908 -4.854 7.780 1.00 0.00 O ATOM 706 CB GLN A 45 2.621 -8.121 7.602 1.00 0.00 C ATOM 707 CG GLN A 45 3.312 -9.355 8.185 1.00 0.00 C ATOM 708 CD GLN A 45 2.988 -10.578 7.326 1.00 0.00 C ATOM 709 OE1 GLN A 45 2.425 -10.451 6.256 1.00 0.00 O ATOM 710 NE2 GLN A 45 3.321 -11.766 7.751 1.00 0.00 N ATOM 0 H GLN A 45 0.637 -7.096 8.854 1.00 0.00 H new ATOM 0 HA GLN A 45 3.646 -7.032 9.195 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.569 -8.336 7.413 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.070 -7.859 6.644 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.390 -9.198 8.220 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.980 -9.520 9.210 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.793 -11.873 8.649 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.109 -12.588 7.185 1.00 0.00 H new ATOM 719 N GLN A 46 3.975 -5.351 7.227 1.00 0.00 N ATOM 720 CA GLN A 46 4.129 -4.074 6.476 1.00 0.00 C ATOM 721 C GLN A 46 5.243 -4.206 5.435 1.00 0.00 C ATOM 722 O GLN A 46 6.413 -4.116 5.747 1.00 0.00 O ATOM 723 CB GLN A 46 4.498 -3.033 7.533 1.00 0.00 C ATOM 724 CG GLN A 46 3.323 -2.077 7.738 1.00 0.00 C ATOM 725 CD GLN A 46 3.510 -1.308 9.047 1.00 0.00 C ATOM 726 OE1 GLN A 46 3.680 -0.105 9.038 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.486 -1.953 10.179 1.00 0.00 N ATOM 0 H GLN A 46 4.796 -5.956 7.228 1.00 0.00 H new ATOM 0 HA GLN A 46 3.223 -3.799 5.937 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.748 -3.526 8.473 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.382 -2.478 7.219 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.257 -1.381 6.902 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.387 -2.635 7.763 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.343 -2.963 10.188 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.610 -1.448 11.056 1.00 0.00 H new ATOM 736 N SER A 47 4.886 -4.422 4.198 1.00 0.00 N ATOM 737 CA SER A 47 5.922 -4.564 3.137 1.00 0.00 C ATOM 738 C SER A 47 5.816 -3.410 2.135 1.00 0.00 C ATOM 739 O SER A 47 4.811 -2.729 2.062 1.00 0.00 O ATOM 740 CB SER A 47 5.604 -5.894 2.456 1.00 0.00 C ATOM 741 OG SER A 47 6.806 -6.465 1.952 1.00 0.00 O ATOM 0 H SER A 47 3.922 -4.506 3.877 1.00 0.00 H new ATOM 0 HA SER A 47 6.934 -4.541 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.134 -6.575 3.165 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.893 -5.739 1.644 1.00 0.00 H new ATOM 0 HG SER A 47 6.732 -7.442 1.960 1.00 0.00 H new ATOM 747 N CYS A 48 6.845 -3.183 1.364 1.00 0.00 N ATOM 748 CA CYS A 48 6.802 -2.071 0.368 1.00 0.00 C ATOM 749 C CYS A 48 6.154 -2.563 -0.931 1.00 0.00 C ATOM 750 O CYS A 48 6.579 -3.542 -1.511 1.00 0.00 O ATOM 751 CB CYS A 48 8.266 -1.685 0.130 1.00 0.00 C ATOM 752 SG CYS A 48 9.076 -1.320 1.712 1.00 0.00 S ATOM 0 H CYS A 48 7.713 -3.718 1.380 1.00 0.00 H new ATOM 0 HA CYS A 48 6.216 -1.221 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.787 -2.498 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.320 -0.815 -0.525 1.00 0.00 H new ATOM 0 HG CYS A 48 10.317 -0.996 1.500 1.00 0.00 H new ATOM 757 N GLY A 49 5.134 -1.894 -1.402 1.00 0.00 N ATOM 758 CA GLY A 49 4.478 -2.336 -2.662 1.00 0.00 C ATOM 759 C GLY A 49 5.039 -1.536 -3.831 1.00 0.00 C ATOM 760 O GLY A 49 5.301 -0.355 -3.724 1.00 0.00 O ATOM 0 H GLY A 49 4.730 -1.064 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.649 -3.401 -2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.400 -2.193 -2.593 1.00 0.00 H new ATOM 764 N ASP A 50 5.224 -2.176 -4.944 1.00 0.00 N ATOM 765 CA ASP A 50 5.770 -1.461 -6.133 1.00 0.00 C ATOM 766 C ASP A 50 4.619 -0.888 -6.972 1.00 0.00 C ATOM 767 O ASP A 50 3.699 -1.601 -7.318 1.00 0.00 O ATOM 768 CB ASP A 50 6.539 -2.534 -6.913 1.00 0.00 C ATOM 769 CG ASP A 50 7.028 -1.962 -8.247 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.809 -0.787 -8.487 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.619 -2.714 -9.004 1.00 0.00 O ATOM 0 H ASP A 50 5.022 -3.165 -5.087 1.00 0.00 H new ATOM 0 HA ASP A 50 6.410 -0.621 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.387 -2.885 -6.325 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.897 -3.396 -7.091 1.00 0.00 H new ATOM 776 N PRO A 51 4.704 0.386 -7.278 1.00 0.00 N ATOM 777 CA PRO A 51 3.648 1.038 -8.090 1.00 0.00 C ATOM 778 C PRO A 51 3.643 0.456 -9.502 1.00 0.00 C ATOM 779 O PRO A 51 2.656 0.518 -10.209 1.00 0.00 O ATOM 780 CB PRO A 51 4.050 2.513 -8.088 1.00 0.00 C ATOM 781 CG PRO A 51 5.519 2.503 -7.825 1.00 0.00 C ATOM 782 CD PRO A 51 5.772 1.328 -6.918 1.00 0.00 C ATOM 0 HA PRO A 51 2.641 0.889 -7.701 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.821 2.987 -9.042 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.513 3.069 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.081 2.406 -8.754 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.837 3.434 -7.355 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.760 0.898 -7.083 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.720 1.613 -5.867 1.00 0.00 H new ATOM 790 N LYS A 52 4.736 -0.128 -9.914 1.00 0.00 N ATOM 791 CA LYS A 52 4.784 -0.733 -11.273 1.00 0.00 C ATOM 792 C LYS A 52 3.820 -1.918 -11.330 1.00 0.00 C ATOM 793 O LYS A 52 3.244 -2.217 -12.358 1.00 0.00 O ATOM 794 CB LYS A 52 6.229 -1.199 -11.449 1.00 0.00 C ATOM 795 CG LYS A 52 7.169 0.001 -11.323 1.00 0.00 C ATOM 796 CD LYS A 52 8.597 -0.493 -11.087 1.00 0.00 C ATOM 797 CE LYS A 52 9.590 0.532 -11.641 1.00 0.00 C ATOM 798 NZ LYS A 52 9.765 0.166 -13.073 1.00 0.00 N ATOM 0 H LYS A 52 5.594 -0.211 -9.369 1.00 0.00 H new ATOM 0 HA LYS A 52 4.492 -0.037 -12.059 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.475 -1.948 -10.697 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.354 -1.672 -12.423 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.127 0.606 -12.229 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.853 0.639 -10.498 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.770 -0.643 -10.021 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.744 -1.457 -11.573 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.208 1.547 -11.537 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.538 0.492 -11.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.433 0.825 -13.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.137 -0.803 -13.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.847 0.220 -13.560 1.00 0.00 H new ATOM 812 N GLN A 53 3.634 -2.584 -10.224 1.00 0.00 N ATOM 813 CA GLN A 53 2.696 -3.742 -10.200 1.00 0.00 C ATOM 814 C GLN A 53 1.256 -3.235 -10.282 1.00 0.00 C ATOM 815 O GLN A 53 0.989 -2.068 -10.075 1.00 0.00 O ATOM 816 CB GLN A 53 2.950 -4.437 -8.862 1.00 0.00 C ATOM 817 CG GLN A 53 4.329 -5.100 -8.886 1.00 0.00 C ATOM 818 CD GLN A 53 4.174 -6.595 -9.174 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.336 -7.415 -8.293 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.866 -6.985 -10.382 1.00 0.00 N ATOM 0 H GLN A 53 4.091 -2.377 -9.336 1.00 0.00 H new ATOM 0 HA GLN A 53 2.848 -4.422 -11.038 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.896 -3.714 -8.048 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.179 -5.184 -8.676 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.954 -4.635 -9.648 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.831 -4.954 -7.930 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.730 -6.296 -11.121 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.761 -7.979 -10.586 1.00 0.00 H new ATOM 829 N GLU A 54 0.329 -4.091 -10.602 1.00 0.00 N ATOM 830 CA GLU A 54 -1.087 -3.641 -10.715 1.00 0.00 C ATOM 831 C GLU A 54 -1.837 -3.783 -9.387 1.00 0.00 C ATOM 832 O GLU A 54 -2.908 -3.238 -9.231 1.00 0.00 O ATOM 833 CB GLU A 54 -1.705 -4.547 -11.778 1.00 0.00 C ATOM 834 CG GLU A 54 -1.338 -4.026 -13.170 1.00 0.00 C ATOM 835 CD GLU A 54 -1.366 -5.180 -14.173 1.00 0.00 C ATOM 836 OE1 GLU A 54 -2.453 -5.612 -14.520 1.00 0.00 O ATOM 837 OE2 GLU A 54 -0.299 -5.613 -14.577 1.00 0.00 O ATOM 0 H GLU A 54 0.488 -5.081 -10.790 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.147 -2.585 -10.979 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.345 -5.568 -11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.789 -4.574 -11.662 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.039 -3.249 -13.475 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.347 -3.572 -13.150 1.00 0.00 H new ATOM 844 N TRP A 55 -1.307 -4.501 -8.426 1.00 0.00 N ATOM 845 CA TRP A 55 -2.045 -4.637 -7.139 1.00 0.00 C ATOM 846 C TRP A 55 -1.828 -3.394 -6.280 1.00 0.00 C ATOM 847 O TRP A 55 -2.739 -2.936 -5.616 1.00 0.00 O ATOM 848 CB TRP A 55 -1.519 -5.911 -6.476 1.00 0.00 C ATOM 849 CG TRP A 55 -0.089 -5.771 -6.072 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.973 -6.148 -6.822 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.457 -5.255 -4.824 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.130 -5.899 -6.110 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.865 -5.348 -4.879 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.123 -4.717 -3.660 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.669 -4.936 -3.828 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.688 -4.296 -2.593 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.084 -4.406 -2.678 1.00 0.00 C ATOM 0 H TRP A 55 -0.413 -4.989 -8.477 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.122 -4.717 -7.284 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.124 -6.142 -5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.623 -6.749 -7.165 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.924 -6.573 -7.814 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.068 -6.100 -6.456 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.197 -4.627 -3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.743 -5.025 -3.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.235 -3.886 -1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.704 -4.081 -1.855 1.00 0.00 H new ATOM 868 N VAL A 56 -0.660 -2.799 -6.317 1.00 0.00 N ATOM 869 CA VAL A 56 -0.477 -1.551 -5.529 1.00 0.00 C ATOM 870 C VAL A 56 -1.396 -0.504 -6.147 1.00 0.00 C ATOM 871 O VAL A 56 -2.095 0.219 -5.467 1.00 0.00 O ATOM 872 CB VAL A 56 0.985 -1.126 -5.685 1.00 0.00 C ATOM 873 CG1 VAL A 56 1.191 0.182 -4.922 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.917 -2.190 -5.101 1.00 0.00 C ATOM 0 H VAL A 56 0.152 -3.117 -6.846 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.711 -1.679 -4.472 1.00 0.00 H new ATOM 0 HB VAL A 56 1.213 -1.000 -6.743 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.228 0.502 -5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.534 0.949 -5.331 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.958 0.029 -3.868 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.953 -1.872 -5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.698 -2.323 -4.042 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.765 -3.134 -5.625 1.00 0.00 H new ATOM 884 N GLN A 57 -1.413 -0.451 -7.455 1.00 0.00 N ATOM 885 CA GLN A 57 -2.297 0.511 -8.167 1.00 0.00 C ATOM 886 C GLN A 57 -3.753 0.091 -7.965 1.00 0.00 C ATOM 887 O GLN A 57 -4.586 0.872 -7.551 1.00 0.00 O ATOM 888 CB GLN A 57 -1.898 0.388 -9.642 1.00 0.00 C ATOM 889 CG GLN A 57 -1.568 1.772 -10.198 1.00 0.00 C ATOM 890 CD GLN A 57 -1.376 1.681 -11.712 1.00 0.00 C ATOM 891 OE1 GLN A 57 -2.332 1.733 -12.462 1.00 0.00 O ATOM 892 NE2 GLN A 57 -0.172 1.549 -12.199 1.00 0.00 N ATOM 0 H GLN A 57 -0.845 -1.041 -8.063 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.197 1.535 -7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.036 -0.271 -9.743 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.711 -0.061 -10.213 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.371 2.471 -9.964 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.663 2.158 -9.729 1.00 0.00 H new ATOM 0 HE21 GLN A 57 0.630 1.505 -11.571 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -0.034 1.490 -13.208 1.00 0.00 H new ATOM 901 N ARG A 58 -4.056 -1.152 -8.237 1.00 0.00 N ATOM 902 CA ARG A 58 -5.450 -1.643 -8.041 1.00 0.00 C ATOM 903 C ARG A 58 -5.894 -1.330 -6.614 1.00 0.00 C ATOM 904 O ARG A 58 -6.952 -0.778 -6.386 1.00 0.00 O ATOM 905 CB ARG A 58 -5.363 -3.155 -8.264 1.00 0.00 C ATOM 906 CG ARG A 58 -6.708 -3.814 -7.958 1.00 0.00 C ATOM 907 CD ARG A 58 -6.468 -5.186 -7.324 1.00 0.00 C ATOM 908 NE ARG A 58 -5.683 -5.942 -8.336 1.00 0.00 N ATOM 909 CZ ARG A 58 -5.499 -7.226 -8.195 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.494 -7.993 -7.839 1.00 0.00 N ATOM 911 NH2 ARG A 58 -4.321 -7.744 -8.407 1.00 0.00 N ATOM 0 H ARG A 58 -3.397 -1.848 -8.587 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.169 -1.178 -8.715 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.075 -3.362 -9.295 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.588 -3.580 -7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.288 -3.185 -7.283 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.290 -3.921 -8.873 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.921 -5.097 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.409 -5.687 -7.099 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.288 -5.456 -9.141 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.415 -7.588 -7.671 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.350 -8.997 -7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.543 -7.145 -8.683 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.178 -8.748 -8.297 1.00 0.00 H new ATOM 925 N TYR A 59 -5.080 -1.667 -5.652 1.00 0.00 N ATOM 926 CA TYR A 59 -5.441 -1.374 -4.242 1.00 0.00 C ATOM 927 C TYR A 59 -5.647 0.129 -4.078 1.00 0.00 C ATOM 928 O TYR A 59 -6.666 0.580 -3.588 1.00 0.00 O ATOM 929 CB TYR A 59 -4.241 -1.835 -3.410 1.00 0.00 C ATOM 930 CG TYR A 59 -4.185 -3.351 -3.279 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.065 -4.180 -3.997 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.240 -3.926 -2.418 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.992 -5.571 -3.846 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.172 -5.315 -2.268 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.048 -6.137 -2.983 1.00 0.00 C ATOM 936 OH TYR A 59 -3.989 -7.505 -2.832 1.00 0.00 O ATOM 0 H TYR A 59 -4.182 -2.132 -5.784 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.359 -1.875 -3.934 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.321 -1.477 -3.872 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.295 -1.387 -2.418 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.795 -3.746 -4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.560 -3.293 -1.867 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.667 -6.208 -4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.444 -5.752 -1.601 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.142 -7.838 -3.196 1.00 0.00 H new ATOM 946 N MET A 60 -4.688 0.914 -4.494 1.00 0.00 N ATOM 947 CA MET A 60 -4.828 2.393 -4.371 1.00 0.00 C ATOM 948 C MET A 60 -6.145 2.842 -5.007 1.00 0.00 C ATOM 949 O MET A 60 -6.749 3.814 -4.596 1.00 0.00 O ATOM 950 CB MET A 60 -3.646 2.982 -5.127 1.00 0.00 C ATOM 951 CG MET A 60 -2.847 3.887 -4.185 1.00 0.00 C ATOM 952 SD MET A 60 -1.184 4.102 -4.840 1.00 0.00 S ATOM 953 CE MET A 60 -0.727 2.369 -4.679 1.00 0.00 C ATOM 0 H MET A 60 -3.815 0.594 -4.913 1.00 0.00 H new ATOM 0 HA MET A 60 -4.838 2.719 -3.331 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.010 2.184 -5.511 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.997 3.552 -5.988 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.340 4.854 -4.086 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.804 3.448 -3.188 1.00 0.00 H new ATOM 0 HE1 MET A 60 0.176 2.285 -4.074 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.538 1.822 -4.198 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.542 1.948 -5.667 1.00 0.00 H new ATOM 963 N LYS A 61 -6.595 2.133 -6.009 1.00 0.00 N ATOM 964 CA LYS A 61 -7.875 2.502 -6.676 1.00 0.00 C ATOM 965 C LYS A 61 -9.031 2.391 -5.682 1.00 0.00 C ATOM 966 O LYS A 61 -9.790 3.321 -5.491 1.00 0.00 O ATOM 967 CB LYS A 61 -8.038 1.487 -7.809 1.00 0.00 C ATOM 968 CG LYS A 61 -8.617 2.184 -9.043 1.00 0.00 C ATOM 969 CD LYS A 61 -9.919 1.494 -9.451 1.00 0.00 C ATOM 970 CE LYS A 61 -10.438 2.110 -10.752 1.00 0.00 C ATOM 971 NZ LYS A 61 -10.100 1.115 -11.809 1.00 0.00 N ATOM 0 H LYS A 61 -6.128 1.312 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.871 3.526 -7.048 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.074 1.039 -8.051 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.696 0.677 -7.494 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.802 3.236 -8.827 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.901 2.149 -9.864 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.750 0.425 -9.584 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.663 1.603 -8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.513 2.286 -10.704 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.966 3.072 -10.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.425 1.466 -12.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.070 0.973 -11.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.569 0.211 -11.598 1.00 0.00 H new ATOM 985 N ASN A 62 -9.171 1.262 -5.044 1.00 0.00 N ATOM 986 CA ASN A 62 -10.275 1.098 -4.055 1.00 0.00 C ATOM 987 C ASN A 62 -9.996 1.965 -2.825 1.00 0.00 C ATOM 988 O ASN A 62 -10.894 2.510 -2.217 1.00 0.00 O ATOM 989 CB ASN A 62 -10.264 -0.384 -3.684 1.00 0.00 C ATOM 990 CG ASN A 62 -11.517 -0.718 -2.871 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.491 0.008 -2.911 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.533 -1.792 -2.130 1.00 0.00 N ATOM 0 H ASN A 62 -8.570 0.447 -5.164 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.242 1.403 -4.454 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.230 -0.995 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.370 -0.618 -3.106 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.363 -2.023 -1.584 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.715 -2.401 -2.097 1.00 0.00 H new