USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 54 ASN : amide:sc= -0.395 K(o=0.037,f=-1.2!) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.433 K(o=0.037,f=-0.64) USER MOD Single : A 16 HIS : no HD1:sc= 0.679 K(o=0.68,f=-2.8!) USER MOD Single : A 20 HIS : no HD1:sc= -0.941 K(o=-0.94,f=-4.2!) USER MOD Single : A 49 LYS NZ :NH3+ -162:sc= -0.137 (180deg=-0.433) USER MOD Single : A 53 SER OG : rot -53:sc= 0.251 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.254 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00341 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 32:sc= 0.122 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-5.8) USER MOD Single : A 76 SER OG : rot 170:sc= -0.362 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0334 USER MOD Single : A 79 HIS : no HD1:sc= -0.0713 X(o=-0.071,f=-0.071) USER MOD Single : A 84 LYS NZ :NH3+ -156:sc= 1.18 (180deg=0.381) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -179:sc= 0.927 (180deg=0.926) USER MOD Single : A 92 THR OG1 : rot -97:sc= -0.376 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.554 11.521 1.409 1.00 0.63 N ATOM 184 CA PHE A 14 -7.697 10.823 0.831 1.00 0.66 C ATOM 185 C PHE A 14 -7.231 9.545 0.165 1.00 0.53 C ATOM 186 O PHE A 14 -7.768 8.478 0.428 1.00 0.62 O ATOM 187 CB PHE A 14 -8.444 11.715 -0.175 1.00 0.88 C ATOM 188 CG PHE A 14 -9.541 11.013 -0.956 1.00 1.63 C ATOM 189 CD1 PHE A 14 -9.235 10.305 -2.135 1.00 3.25 C ATOM 190 CD2 PHE A 14 -10.874 11.079 -0.514 1.00 2.28 C ATOM 191 CE1 PHE A 14 -10.250 9.651 -2.855 1.00 4.14 C ATOM 192 CE2 PHE A 14 -11.892 10.437 -1.240 1.00 2.91 C ATOM 193 CZ PHE A 14 -11.581 9.719 -2.408 1.00 3.53 C ATOM 0 HA PHE A 14 -8.393 10.576 1.633 1.00 0.66 H new ATOM 0 HB2 PHE A 14 -8.881 12.557 0.362 1.00 0.88 H new ATOM 0 HB3 PHE A 14 -7.722 12.127 -0.880 1.00 0.88 H new ATOM 0 HD1 PHE A 14 -8.215 10.264 -2.488 1.00 3.25 H new ATOM 0 HD2 PHE A 14 -11.116 11.625 0.386 1.00 2.28 H new ATOM 0 HE1 PHE A 14 -10.008 9.097 -3.750 1.00 4.14 H new ATOM 0 HE2 PHE A 14 -12.915 10.495 -0.900 1.00 2.91 H new ATOM 0 HZ PHE A 14 -12.363 9.220 -2.961 1.00 3.53 H new ATOM 203 N ILE A 15 -6.229 9.636 -0.707 1.00 0.40 N ATOM 204 CA ILE A 15 -5.748 8.463 -1.422 1.00 0.42 C ATOM 205 C ILE A 15 -5.177 7.408 -0.467 1.00 0.39 C ATOM 206 O ILE A 15 -5.335 6.215 -0.719 1.00 0.46 O ATOM 207 CB ILE A 15 -4.736 8.867 -2.496 1.00 0.41 C ATOM 208 CG1 ILE A 15 -3.465 9.376 -1.800 1.00 0.35 C ATOM 209 CG2 ILE A 15 -5.376 9.860 -3.478 1.00 0.45 C ATOM 210 CD1 ILE A 15 -2.791 10.589 -2.417 1.00 0.55 C ATOM 0 H ILE A 15 -5.740 10.503 -0.932 1.00 0.40 H new ATOM 0 HA ILE A 15 -6.600 8.001 -1.921 1.00 0.42 H new ATOM 0 HB ILE A 15 -4.438 8.017 -3.110 1.00 0.41 H new ATOM 0 HG12 ILE A 15 -3.715 9.614 -0.766 1.00 0.35 H new ATOM 0 HG13 ILE A 15 -2.742 8.561 -1.773 1.00 0.35 H new ATOM 0 HG21 ILE A 15 -4.647 10.141 -4.238 1.00 0.45 H new ATOM 0 HG22 ILE A 15 -6.238 9.395 -3.956 1.00 0.45 H new ATOM 0 HG23 ILE A 15 -5.698 10.750 -2.937 1.00 0.45 H new ATOM 0 HD11 ILE A 15 -1.907 10.849 -1.835 1.00 0.55 H new ATOM 0 HD12 ILE A 15 -2.497 10.360 -3.441 1.00 0.55 H new ATOM 0 HD13 ILE A 15 -3.485 11.429 -2.418 1.00 0.55 H new ATOM 222 N HIS A 16 -4.503 7.815 0.621 1.00 0.33 N ATOM 223 CA HIS A 16 -4.001 6.857 1.598 1.00 0.33 C ATOM 224 C HIS A 16 -5.210 6.095 2.146 1.00 0.38 C ATOM 225 O HIS A 16 -5.278 4.872 2.084 1.00 0.40 O ATOM 226 CB HIS A 16 -3.194 7.575 2.701 1.00 0.35 C ATOM 227 CG HIS A 16 -2.675 6.704 3.833 1.00 0.36 C ATOM 228 ND1 HIS A 16 -1.349 6.414 4.113 1.00 0.44 N ATOM 229 CD2 HIS A 16 -3.428 6.214 4.865 1.00 0.48 C ATOM 230 CE1 HIS A 16 -1.308 5.763 5.295 1.00 0.44 C ATOM 231 NE2 HIS A 16 -2.560 5.628 5.770 1.00 0.48 N ATOM 0 H HIS A 16 -4.299 8.791 0.838 1.00 0.33 H new ATOM 0 HA HIS A 16 -3.308 6.150 1.142 1.00 0.33 H new ATOM 0 HB2 HIS A 16 -2.343 8.071 2.234 1.00 0.35 H new ATOM 0 HB3 HIS A 16 -3.822 8.356 3.131 1.00 0.35 H new ATOM 0 HD2 HIS A 16 -4.502 6.274 4.957 1.00 0.48 H new ATOM 0 HE1 HIS A 16 -0.412 5.407 5.782 1.00 0.44 H new ATOM 0 HE2 HIS A 16 -2.823 5.173 6.644 1.00 0.48 H new ATOM 240 N GLU A 17 -6.192 6.826 2.671 1.00 0.42 N ATOM 241 CA GLU A 17 -7.403 6.253 3.240 1.00 0.48 C ATOM 242 C GLU A 17 -8.174 5.409 2.228 1.00 0.50 C ATOM 243 O GLU A 17 -8.771 4.407 2.605 1.00 0.50 O ATOM 244 CB GLU A 17 -8.278 7.363 3.822 1.00 0.51 C ATOM 245 CG GLU A 17 -7.629 7.900 5.102 1.00 0.61 C ATOM 246 CD GLU A 17 -8.482 8.995 5.735 1.00 1.05 C ATOM 247 OE1 GLU A 17 -9.556 8.636 6.265 1.00 1.86 O ATOM 248 OE2 GLU A 17 -8.038 10.161 5.687 1.00 1.96 O ATOM 0 H GLU A 17 -6.165 7.845 2.712 1.00 0.42 H new ATOM 0 HA GLU A 17 -7.110 5.577 4.043 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -8.397 8.167 3.096 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -9.275 6.980 4.039 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -7.492 7.085 5.813 1.00 0.61 H new ATOM 0 HG3 GLU A 17 -6.638 8.293 4.873 1.00 0.61 H new ATOM 255 N PHE A 18 -8.139 5.757 0.944 1.00 0.55 N ATOM 256 CA PHE A 18 -8.789 4.988 -0.104 1.00 0.60 C ATOM 257 C PHE A 18 -8.209 3.586 -0.127 1.00 0.56 C ATOM 258 O PHE A 18 -8.954 2.618 -0.236 1.00 0.62 O ATOM 259 CB PHE A 18 -8.623 5.692 -1.454 1.00 0.66 C ATOM 260 CG PHE A 18 -9.571 5.182 -2.518 1.00 1.25 C ATOM 261 CD1 PHE A 18 -9.261 4.025 -3.257 1.00 3.18 C ATOM 262 CD2 PHE A 18 -10.780 5.862 -2.755 1.00 1.44 C ATOM 263 CE1 PHE A 18 -10.159 3.551 -4.230 1.00 3.82 C ATOM 264 CE2 PHE A 18 -11.675 5.389 -3.729 1.00 1.78 C ATOM 265 CZ PHE A 18 -11.365 4.233 -4.467 1.00 2.67 C ATOM 0 H PHE A 18 -7.654 6.587 0.603 1.00 0.55 H new ATOM 0 HA PHE A 18 -9.858 4.914 0.096 1.00 0.60 H new ATOM 0 HB2 PHE A 18 -8.781 6.762 -1.319 1.00 0.66 H new ATOM 0 HB3 PHE A 18 -7.597 5.562 -1.799 1.00 0.66 H new ATOM 0 HD1 PHE A 18 -8.334 3.501 -3.077 1.00 3.18 H new ATOM 0 HD2 PHE A 18 -11.020 6.749 -2.187 1.00 1.44 H new ATOM 0 HE1 PHE A 18 -9.922 2.662 -4.796 1.00 3.82 H new ATOM 0 HE2 PHE A 18 -12.601 5.913 -3.911 1.00 1.78 H new ATOM 0 HZ PHE A 18 -12.053 3.869 -5.216 1.00 2.67 H new ATOM 275 N GLY A 19 -6.892 3.462 0.040 1.00 0.55 N ATOM 276 CA GLY A 19 -6.292 2.157 0.233 1.00 0.58 C ATOM 277 C GLY A 19 -6.982 1.385 1.359 1.00 0.49 C ATOM 278 O GLY A 19 -7.349 0.229 1.169 1.00 0.49 O ATOM 0 H GLY A 19 -6.235 4.242 0.045 1.00 0.55 H new ATOM 0 HA2 GLY A 19 -6.355 1.586 -0.693 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -5.233 2.273 0.465 1.00 0.58 H new ATOM 282 N HIS A 20 -7.225 2.005 2.520 1.00 0.45 N ATOM 283 CA HIS A 20 -7.960 1.309 3.578 1.00 0.44 C ATOM 284 C HIS A 20 -9.337 0.864 3.098 1.00 0.40 C ATOM 285 O HIS A 20 -9.737 -0.269 3.344 1.00 0.44 O ATOM 286 CB HIS A 20 -8.149 2.159 4.845 1.00 0.72 C ATOM 287 CG HIS A 20 -6.903 2.440 5.632 1.00 1.01 C ATOM 288 ND1 HIS A 20 -5.922 1.516 5.927 1.00 1.11 N ATOM 289 CD2 HIS A 20 -6.619 3.607 6.295 1.00 3.18 C ATOM 290 CE1 HIS A 20 -5.057 2.125 6.751 1.00 2.12 C ATOM 291 NE2 HIS A 20 -5.445 3.388 6.989 1.00 3.65 N ATOM 0 H HIS A 20 -6.934 2.956 2.745 1.00 0.45 H new ATOM 0 HA HIS A 20 -7.345 0.445 3.828 1.00 0.44 H new ATOM 0 HB2 HIS A 20 -8.598 3.110 4.559 1.00 0.72 H new ATOM 0 HB3 HIS A 20 -8.862 1.653 5.496 1.00 0.72 H new ATOM 0 HD2 HIS A 20 -7.199 4.518 6.278 1.00 3.18 H new ATOM 0 HE1 HIS A 20 -4.172 1.664 7.165 1.00 2.12 H new ATOM 0 HE2 HIS A 20 -4.959 4.065 7.577 1.00 3.65 H new ATOM 300 N ALA A 21 -10.083 1.751 2.444 1.00 0.48 N ATOM 301 CA ALA A 21 -11.420 1.426 1.975 1.00 0.66 C ATOM 302 C ALA A 21 -11.387 0.242 1.006 1.00 0.67 C ATOM 303 O ALA A 21 -12.337 -0.534 0.939 1.00 0.79 O ATOM 304 CB ALA A 21 -12.057 2.661 1.332 1.00 0.84 C ATOM 0 H ALA A 21 -9.780 2.701 2.228 1.00 0.48 H new ATOM 0 HA ALA A 21 -12.032 1.127 2.826 1.00 0.66 H new ATOM 0 HB1 ALA A 21 -13.059 2.413 0.982 1.00 0.84 H new ATOM 0 HB2 ALA A 21 -12.118 3.463 2.067 1.00 0.84 H new ATOM 0 HB3 ALA A 21 -11.448 2.987 0.489 1.00 0.84 H new ATOM 310 N VAL A 22 -10.301 0.071 0.252 1.00 0.65 N ATOM 311 CA VAL A 22 -10.209 -1.076 -0.646 1.00 0.75 C ATOM 312 C VAL A 22 -9.996 -2.360 0.148 1.00 0.64 C ATOM 313 O VAL A 22 -10.649 -3.370 -0.118 1.00 0.67 O ATOM 314 CB VAL A 22 -9.133 -0.837 -1.718 1.00 0.88 C ATOM 315 CG1 VAL A 22 -8.876 -2.092 -2.561 1.00 1.07 C ATOM 316 CG2 VAL A 22 -9.584 0.289 -2.657 1.00 1.01 C ATOM 0 H VAL A 22 -9.494 0.694 0.244 1.00 0.65 H new ATOM 0 HA VAL A 22 -11.152 -1.196 -1.179 1.00 0.75 H new ATOM 0 HB VAL A 22 -8.212 -0.570 -1.200 1.00 0.88 H new ATOM 0 HG11 VAL A 22 -8.109 -1.879 -3.306 1.00 1.07 H new ATOM 0 HG12 VAL A 22 -8.539 -2.902 -1.914 1.00 1.07 H new ATOM 0 HG13 VAL A 22 -9.797 -2.388 -3.063 1.00 1.07 H new ATOM 0 HG21 VAL A 22 -8.820 0.457 -3.416 1.00 1.01 H new ATOM 0 HG22 VAL A 22 -10.520 0.007 -3.140 1.00 1.01 H new ATOM 0 HG23 VAL A 22 -9.733 1.204 -2.083 1.00 1.01 H new ATOM 326 N ASP A 23 -9.134 -2.301 1.158 1.00 0.53 N ATOM 327 CA ASP A 23 -8.947 -3.387 2.112 1.00 0.45 C ATOM 328 C ASP A 23 -10.282 -3.803 2.734 1.00 0.42 C ATOM 329 O ASP A 23 -10.479 -4.960 3.109 1.00 0.45 O ATOM 330 CB ASP A 23 -7.986 -2.923 3.222 1.00 0.49 C ATOM 331 CG ASP A 23 -6.679 -3.697 3.332 1.00 0.83 C ATOM 332 OD1 ASP A 23 -6.601 -4.807 2.764 1.00 1.71 O ATOM 333 OD2 ASP A 23 -5.789 -3.157 4.029 1.00 2.21 O ATOM 0 H ASP A 23 -8.541 -1.491 1.338 1.00 0.53 H new ATOM 0 HA ASP A 23 -8.529 -4.246 1.587 1.00 0.45 H new ATOM 0 HB2 ASP A 23 -7.751 -1.871 3.057 1.00 0.49 H new ATOM 0 HB3 ASP A 23 -8.506 -2.987 4.178 1.00 0.49 H new ATOM 692 N ASP A 46 3.724 -12.204 5.101 1.00 0.85 N ATOM 693 CA ASP A 46 5.032 -12.285 4.456 1.00 0.75 C ATOM 694 C ASP A 46 5.459 -10.903 3.961 1.00 0.59 C ATOM 695 O ASP A 46 6.432 -10.326 4.438 1.00 0.60 O ATOM 696 CB ASP A 46 4.921 -13.275 3.287 1.00 0.81 C ATOM 697 CG ASP A 46 6.134 -13.252 2.357 1.00 1.25 C ATOM 698 OD1 ASP A 46 7.127 -13.932 2.687 1.00 2.04 O ATOM 699 OD2 ASP A 46 6.026 -12.601 1.292 1.00 2.52 O ATOM 0 HA ASP A 46 5.787 -12.630 5.162 1.00 0.75 H new ATOM 0 HB2 ASP A 46 4.795 -14.282 3.684 1.00 0.81 H new ATOM 0 HB3 ASP A 46 4.025 -13.046 2.710 1.00 0.81 H new ATOM 704 N ILE A 47 4.682 -10.362 3.021 1.00 0.51 N ATOM 705 CA ILE A 47 4.946 -9.118 2.308 1.00 0.45 C ATOM 706 C ILE A 47 5.250 -8.006 3.322 1.00 0.44 C ATOM 707 O ILE A 47 6.324 -7.411 3.348 1.00 0.56 O ATOM 708 CB ILE A 47 3.717 -8.798 1.424 1.00 0.40 C ATOM 709 CG1 ILE A 47 3.398 -9.881 0.378 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.858 -7.433 0.753 1.00 0.39 C ATOM 711 CD1 ILE A 47 4.151 -9.668 -0.928 1.00 0.45 C ATOM 0 H ILE A 47 3.811 -10.803 2.725 1.00 0.51 H new ATOM 0 HA ILE A 47 5.818 -9.205 1.660 1.00 0.45 H new ATOM 0 HB ILE A 47 2.869 -8.777 2.108 1.00 0.40 H new ATOM 0 HG12 ILE A 47 3.651 -10.860 0.784 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.326 -9.886 0.179 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.979 -7.237 0.139 1.00 0.39 H new ATOM 0 HG22 ILE A 47 3.947 -6.660 1.516 1.00 0.39 H new ATOM 0 HG23 ILE A 47 4.749 -7.427 0.124 1.00 0.39 H new ATOM 0 HD11 ILE A 47 3.890 -10.459 -1.631 1.00 0.45 H new ATOM 0 HD12 ILE A 47 3.879 -8.701 -1.352 1.00 0.45 H new ATOM 0 HD13 ILE A 47 5.224 -9.691 -0.737 1.00 0.45 H new ATOM 723 N PHE A 48 4.290 -7.739 4.201 1.00 0.37 N ATOM 724 CA PHE A 48 4.423 -6.750 5.259 1.00 0.37 C ATOM 725 C PHE A 48 5.645 -6.993 6.136 1.00 0.39 C ATOM 726 O PHE A 48 6.230 -6.043 6.640 1.00 0.40 O ATOM 727 CB PHE A 48 3.149 -6.801 6.099 1.00 0.41 C ATOM 728 CG PHE A 48 3.210 -5.965 7.360 1.00 0.42 C ATOM 729 CD1 PHE A 48 3.550 -4.607 7.276 1.00 0.38 C ATOM 730 CD2 PHE A 48 2.977 -6.549 8.618 1.00 0.48 C ATOM 731 CE1 PHE A 48 3.675 -3.840 8.440 1.00 0.42 C ATOM 732 CE2 PHE A 48 3.061 -5.768 9.786 1.00 0.51 C ATOM 733 CZ PHE A 48 3.423 -4.414 9.697 1.00 0.48 C ATOM 0 H PHE A 48 3.386 -8.211 4.197 1.00 0.37 H new ATOM 0 HA PHE A 48 4.563 -5.767 4.810 1.00 0.37 H new ATOM 0 HB2 PHE A 48 2.311 -6.462 5.490 1.00 0.41 H new ATOM 0 HB3 PHE A 48 2.947 -7.837 6.371 1.00 0.41 H new ATOM 0 HD1 PHE A 48 3.716 -4.152 6.311 1.00 0.38 H new ATOM 0 HD2 PHE A 48 2.733 -7.599 8.688 1.00 0.48 H new ATOM 0 HE1 PHE A 48 3.966 -2.802 8.371 1.00 0.42 H new ATOM 0 HE2 PHE A 48 2.848 -6.209 10.748 1.00 0.51 H new ATOM 0 HZ PHE A 48 3.507 -3.816 10.592 1.00 0.48 H new ATOM 743 N LYS A 49 6.037 -8.238 6.394 1.00 0.44 N ATOM 744 CA LYS A 49 7.153 -8.433 7.302 1.00 0.47 C ATOM 745 C LYS A 49 8.444 -7.879 6.727 1.00 0.51 C ATOM 746 O LYS A 49 9.219 -7.292 7.474 1.00 0.60 O ATOM 747 CB LYS A 49 7.288 -9.903 7.709 1.00 0.57 C ATOM 748 CG LYS A 49 6.701 -10.186 9.098 1.00 0.73 C ATOM 749 CD LYS A 49 5.315 -9.570 9.378 1.00 1.05 C ATOM 750 CE LYS A 49 5.288 -8.175 10.014 1.00 0.77 C ATOM 751 NZ LYS A 49 6.164 -8.059 11.195 1.00 1.03 N ATOM 0 H LYS A 49 5.621 -9.085 6.008 1.00 0.44 H new ATOM 0 HA LYS A 49 6.944 -7.867 8.210 1.00 0.47 H new ATOM 0 HB2 LYS A 49 6.785 -10.528 6.971 1.00 0.57 H new ATOM 0 HB3 LYS A 49 8.341 -10.184 7.699 1.00 0.57 H new ATOM 0 HG2 LYS A 49 6.631 -11.266 9.229 1.00 0.73 H new ATOM 0 HG3 LYS A 49 7.400 -9.818 9.849 1.00 0.73 H new ATOM 0 HD2 LYS A 49 4.769 -9.523 8.436 1.00 1.05 H new ATOM 0 HD3 LYS A 49 4.768 -10.250 10.030 1.00 1.05 H new ATOM 0 HE2 LYS A 49 5.591 -7.438 9.271 1.00 0.77 H new ATOM 0 HE3 LYS A 49 4.265 -7.934 10.303 1.00 0.77 H new ATOM 0 HZ1 LYS A 49 5.886 -7.226 11.753 1.00 1.03 H new ATOM 0 HZ2 LYS A 49 6.073 -8.914 11.780 1.00 1.03 H new ATOM 0 HZ3 LYS A 49 7.152 -7.955 10.886 1.00 1.03 H new ATOM 765 N GLU A 50 8.679 -8.071 5.433 1.00 0.46 N ATOM 766 CA GLU A 50 9.905 -7.594 4.819 1.00 0.50 C ATOM 767 C GLU A 50 9.681 -6.164 4.312 1.00 0.45 C ATOM 768 O GLU A 50 10.260 -5.202 4.821 1.00 0.51 O ATOM 769 CB GLU A 50 10.303 -8.582 3.711 1.00 0.57 C ATOM 770 CG GLU A 50 11.750 -8.400 3.243 1.00 1.16 C ATOM 771 CD GLU A 50 12.733 -8.986 4.261 1.00 1.33 C ATOM 772 OE1 GLU A 50 12.982 -8.303 5.277 1.00 2.00 O ATOM 773 OE2 GLU A 50 13.206 -10.118 4.016 1.00 2.12 O ATOM 0 H GLU A 50 8.041 -8.549 4.797 1.00 0.46 H new ATOM 0 HA GLU A 50 10.731 -7.550 5.529 1.00 0.50 H new ATOM 0 HB2 GLU A 50 10.169 -9.601 4.074 1.00 0.57 H new ATOM 0 HB3 GLU A 50 9.633 -8.456 2.861 1.00 0.57 H new ATOM 0 HG2 GLU A 50 11.888 -8.886 2.277 1.00 1.16 H new ATOM 0 HG3 GLU A 50 11.959 -7.340 3.099 1.00 1.16 H new ATOM 780 N GLU A 51 8.806 -6.004 3.318 1.00 0.39 N ATOM 781 CA GLU A 51 8.630 -4.731 2.629 1.00 0.36 C ATOM 782 C GLU A 51 7.997 -3.690 3.550 1.00 0.35 C ATOM 783 O GLU A 51 8.266 -2.494 3.405 1.00 0.36 O ATOM 784 CB GLU A 51 7.813 -4.891 1.344 1.00 0.32 C ATOM 785 CG GLU A 51 8.567 -5.691 0.273 1.00 0.63 C ATOM 786 CD GLU A 51 8.488 -7.201 0.475 1.00 1.41 C ATOM 787 OE1 GLU A 51 7.357 -7.727 0.544 1.00 3.09 O ATOM 788 OE2 GLU A 51 9.555 -7.856 0.460 1.00 2.06 O ATOM 0 H GLU A 51 8.204 -6.751 2.972 1.00 0.39 H new ATOM 0 HA GLU A 51 9.621 -4.377 2.346 1.00 0.36 H new ATOM 0 HB2 GLU A 51 6.872 -5.391 1.574 1.00 0.32 H new ATOM 0 HB3 GLU A 51 7.562 -3.906 0.950 1.00 0.32 H new ATOM 0 HG2 GLU A 51 8.162 -5.442 -0.708 1.00 0.63 H new ATOM 0 HG3 GLU A 51 9.614 -5.386 0.273 1.00 0.63 H new ATOM 795 N GLY A 52 7.206 -4.126 4.536 1.00 0.34 N ATOM 796 CA GLY A 52 6.694 -3.310 5.623 1.00 0.34 C ATOM 797 C GLY A 52 7.768 -2.833 6.603 1.00 0.33 C ATOM 798 O GLY A 52 7.524 -2.712 7.801 1.00 0.34 O ATOM 0 H GLY A 52 6.897 -5.096 4.594 1.00 0.34 H new ATOM 0 HA2 GLY A 52 6.188 -2.441 5.204 1.00 0.34 H new ATOM 0 HA3 GLY A 52 5.945 -3.882 6.171 1.00 0.34 H new ATOM 802 N SER A 53 8.960 -2.497 6.115 1.00 0.36 N ATOM 803 CA SER A 53 9.886 -1.656 6.844 1.00 0.41 C ATOM 804 C SER A 53 10.707 -0.778 5.900 1.00 0.37 C ATOM 805 O SER A 53 11.764 -0.288 6.291 1.00 0.46 O ATOM 806 CB SER A 53 10.758 -2.560 7.720 1.00 0.51 C ATOM 807 OG SER A 53 11.418 -3.549 6.953 1.00 2.07 O ATOM 0 H SER A 53 9.304 -2.803 5.205 1.00 0.36 H new ATOM 0 HA SER A 53 9.342 -0.961 7.484 1.00 0.41 H new ATOM 0 HB2 SER A 53 11.496 -1.955 8.247 1.00 0.51 H new ATOM 0 HB3 SER A 53 10.139 -3.040 8.478 1.00 0.51 H new ATOM 0 HG SER A 53 10.761 -4.041 6.418 1.00 2.07 H new ATOM 813 N ASN A 54 10.231 -0.553 4.666 1.00 0.41 N ATOM 814 CA ASN A 54 11.076 -0.006 3.610 1.00 0.46 C ATOM 815 C ASN A 54 10.434 1.166 2.884 1.00 0.49 C ATOM 816 O ASN A 54 11.115 2.128 2.542 1.00 0.64 O ATOM 817 CB ASN A 54 11.459 -1.140 2.644 1.00 0.51 C ATOM 818 CG ASN A 54 12.682 -0.795 1.800 1.00 0.60 C ATOM 819 OD1 ASN A 54 13.446 0.101 2.130 1.00 1.08 O ATOM 820 ND2 ASN A 54 12.916 -1.516 0.711 1.00 1.83 N ATOM 0 H ASN A 54 9.270 -0.742 4.382 1.00 0.41 H new ATOM 0 HA ASN A 54 11.977 0.403 4.067 1.00 0.46 H new ATOM 0 HB2 ASN A 54 11.658 -2.048 3.214 1.00 0.51 H new ATOM 0 HB3 ASN A 54 10.616 -1.355 1.987 1.00 0.51 H new ATOM 0 HD21 ASN A 54 13.740 -1.325 0.140 1.00 1.83 H new ATOM 0 HD22 ASN A 54 12.272 -2.261 0.445 1.00 1.83 H new ATOM 827 N LEU A 55 9.124 1.120 2.641 1.00 0.38 N ATOM 828 CA LEU A 55 8.481 2.214 1.913 1.00 0.43 C ATOM 829 C LEU A 55 8.474 3.490 2.755 1.00 0.48 C ATOM 830 O LEU A 55 8.577 4.593 2.225 1.00 0.57 O ATOM 831 CB LEU A 55 7.044 1.853 1.518 1.00 0.41 C ATOM 832 CG LEU A 55 6.903 0.502 0.815 1.00 0.41 C ATOM 833 CD1 LEU A 55 5.471 0.353 0.294 1.00 0.48 C ATOM 834 CD2 LEU A 55 7.904 0.391 -0.338 1.00 0.46 C ATOM 0 H LEU A 55 8.503 0.363 2.927 1.00 0.38 H new ATOM 0 HA LEU A 55 9.058 2.385 1.004 1.00 0.43 H new ATOM 0 HB2 LEU A 55 6.424 1.849 2.414 1.00 0.41 H new ATOM 0 HB3 LEU A 55 6.653 2.632 0.863 1.00 0.41 H new ATOM 0 HG LEU A 55 7.115 -0.297 1.525 1.00 0.41 H new ATOM 0 HD11 LEU A 55 5.365 -0.609 -0.208 1.00 0.48 H new ATOM 0 HD12 LEU A 55 4.773 0.405 1.129 1.00 0.48 H new ATOM 0 HD13 LEU A 55 5.255 1.156 -0.411 1.00 0.48 H new ATOM 0 HD21 LEU A 55 7.790 -0.576 -0.827 1.00 0.46 H new ATOM 0 HD22 LEU A 55 7.718 1.187 -1.059 1.00 0.46 H new ATOM 0 HD23 LEU A 55 8.918 0.484 0.050 1.00 0.46 H new ATOM 846 N THR A 56 8.298 3.334 4.069 1.00 0.45 N ATOM 847 CA THR A 56 8.159 4.418 5.036 1.00 0.49 C ATOM 848 C THR A 56 7.900 3.797 6.410 1.00 0.46 C ATOM 849 O THR A 56 7.617 2.603 6.515 1.00 0.42 O ATOM 850 CB THR A 56 7.071 5.435 4.614 1.00 0.51 C ATOM 851 OG1 THR A 56 6.739 6.306 5.681 1.00 0.57 O ATOM 852 CG2 THR A 56 5.776 4.786 4.142 1.00 0.45 C ATOM 0 H THR A 56 8.247 2.412 4.502 1.00 0.45 H new ATOM 0 HA THR A 56 9.079 5.000 5.080 1.00 0.49 H new ATOM 0 HB THR A 56 7.515 5.980 3.781 1.00 0.51 H new ATOM 0 HG1 THR A 56 6.051 6.938 5.385 1.00 0.57 H new ATOM 0 HG21 THR A 56 5.061 5.560 3.863 1.00 0.45 H new ATOM 0 HG22 THR A 56 5.980 4.153 3.279 1.00 0.45 H new ATOM 0 HG23 THR A 56 5.359 4.180 4.946 1.00 0.45 H new ATOM 860 N SER A 57 7.946 4.604 7.473 1.00 0.52 N ATOM 861 CA SER A 57 7.524 4.201 8.804 1.00 0.54 C ATOM 862 C SER A 57 6.043 3.820 8.815 1.00 0.48 C ATOM 863 O SER A 57 5.647 2.933 9.570 1.00 0.46 O ATOM 864 CB SER A 57 7.794 5.337 9.788 1.00 0.64 C ATOM 865 OG SER A 57 9.111 5.816 9.595 1.00 1.02 O ATOM 0 H SER A 57 8.282 5.566 7.426 1.00 0.52 H new ATOM 0 HA SER A 57 8.094 3.322 9.105 1.00 0.54 H new ATOM 0 HB2 SER A 57 7.075 6.143 9.638 1.00 0.64 H new ATOM 0 HB3 SER A 57 7.669 4.985 10.812 1.00 0.64 H new ATOM 0 HG SER A 57 9.289 6.547 10.223 1.00 1.02 H new ATOM 871 N TYR A 58 5.222 4.447 7.962 1.00 0.49 N ATOM 872 CA TYR A 58 3.825 4.037 7.811 1.00 0.51 C ATOM 873 C TYR A 58 3.721 2.621 7.238 1.00 0.51 C ATOM 874 O TYR A 58 2.728 1.924 7.443 1.00 0.66 O ATOM 875 CB TYR A 58 3.036 5.026 6.935 1.00 0.59 C ATOM 876 CG TYR A 58 2.078 5.916 7.700 1.00 0.62 C ATOM 877 CD1 TYR A 58 1.210 5.352 8.655 1.00 0.60 C ATOM 878 CD2 TYR A 58 2.022 7.298 7.436 1.00 0.75 C ATOM 879 CE1 TYR A 58 0.321 6.162 9.376 1.00 0.71 C ATOM 880 CE2 TYR A 58 1.115 8.113 8.137 1.00 0.88 C ATOM 881 CZ TYR A 58 0.265 7.550 9.116 1.00 0.85 C ATOM 882 OH TYR A 58 -0.606 8.345 9.794 1.00 1.01 O ATOM 0 H TYR A 58 5.500 5.232 7.373 1.00 0.49 H new ATOM 0 HA TYR A 58 3.382 4.039 8.807 1.00 0.51 H new ATOM 0 HB2 TYR A 58 3.742 5.655 6.393 1.00 0.59 H new ATOM 0 HB3 TYR A 58 2.473 4.463 6.190 1.00 0.59 H new ATOM 0 HD1 TYR A 58 1.229 4.287 8.833 1.00 0.60 H new ATOM 0 HD2 TYR A 58 2.676 7.733 6.695 1.00 0.75 H new ATOM 0 HE1 TYR A 58 -0.320 5.726 10.128 1.00 0.71 H new ATOM 0 HE2 TYR A 58 1.068 9.171 7.927 1.00 0.88 H new ATOM 0 HH TYR A 58 -0.509 9.271 9.489 1.00 1.01 H new ATOM 892 N GLY A 59 4.762 2.173 6.543 1.00 0.46 N ATOM 893 CA GLY A 59 4.840 0.825 6.035 1.00 0.47 C ATOM 894 C GLY A 59 5.131 -0.169 7.148 1.00 0.43 C ATOM 895 O GLY A 59 4.991 -1.360 6.922 1.00 0.45 O ATOM 0 H GLY A 59 5.576 2.746 6.320 1.00 0.46 H new ATOM 0 HA2 GLY A 59 3.901 0.563 5.547 1.00 0.47 H new ATOM 0 HA3 GLY A 59 5.621 0.764 5.277 1.00 0.47 H new ATOM 899 N ARG A 60 5.528 0.286 8.341 1.00 0.41 N ATOM 900 CA ARG A 60 5.877 -0.595 9.449 1.00 0.42 C ATOM 901 C ARG A 60 4.858 -0.549 10.583 1.00 0.42 C ATOM 902 O ARG A 60 4.869 -1.415 11.457 1.00 0.54 O ATOM 903 CB ARG A 60 7.272 -0.221 9.955 1.00 0.50 C ATOM 904 CG ARG A 60 7.872 -1.296 10.872 1.00 0.58 C ATOM 905 CD ARG A 60 9.288 -0.908 11.304 1.00 1.26 C ATOM 906 NE ARG A 60 9.780 -1.778 12.387 1.00 1.22 N ATOM 907 CZ ARG A 60 9.444 -1.674 13.680 1.00 1.42 C ATOM 908 NH1 ARG A 60 8.578 -0.741 14.077 1.00 2.34 N ATOM 909 NH2 ARG A 60 9.971 -2.507 14.579 1.00 1.55 N ATOM 0 H ARG A 60 5.615 1.278 8.561 1.00 0.41 H new ATOM 0 HA ARG A 60 5.872 -1.621 9.082 1.00 0.42 H new ATOM 0 HB2 ARG A 60 7.934 -0.064 9.103 1.00 0.50 H new ATOM 0 HB3 ARG A 60 7.218 0.724 10.495 1.00 0.50 H new ATOM 0 HG2 ARG A 60 7.241 -1.425 11.751 1.00 0.58 H new ATOM 0 HG3 ARG A 60 7.894 -2.254 10.352 1.00 0.58 H new ATOM 0 HD2 ARG A 60 9.961 -0.974 10.449 1.00 1.26 H new ATOM 0 HD3 ARG A 60 9.296 0.130 11.637 1.00 1.26 H new ATOM 0 HE ARG A 60 10.430 -2.521 12.131 1.00 1.22 H new ATOM 0 HH11 ARG A 60 8.168 -0.102 13.395 1.00 2.34 H new ATOM 0 HH12 ARG A 60 8.325 -0.666 15.062 1.00 2.34 H new ATOM 0 HH21 ARG A 60 10.632 -3.225 14.283 1.00 1.55 H new ATOM 0 HH22 ARG A 60 9.713 -2.425 15.563 1.00 1.55 H new ATOM 923 N THR A 61 4.000 0.468 10.602 1.00 0.38 N ATOM 924 CA THR A 61 2.811 0.477 11.454 1.00 0.44 C ATOM 925 C THR A 61 1.889 -0.698 11.094 1.00 0.50 C ATOM 926 O THR A 61 2.288 -1.596 10.359 1.00 0.91 O ATOM 927 CB THR A 61 2.116 1.842 11.323 1.00 0.45 C ATOM 928 OG1 THR A 61 2.193 2.338 10.010 1.00 0.76 O ATOM 929 CG2 THR A 61 2.829 2.861 12.202 1.00 0.86 C ATOM 0 H THR A 61 4.107 1.306 10.031 1.00 0.38 H new ATOM 0 HA THR A 61 3.088 0.341 12.499 1.00 0.44 H new ATOM 0 HB THR A 61 1.075 1.699 11.613 1.00 0.45 H new ATOM 0 HG1 THR A 61 2.190 1.590 9.377 1.00 0.76 H new ATOM 0 HG21 THR A 61 2.337 3.829 12.110 1.00 0.86 H new ATOM 0 HG22 THR A 61 2.793 2.534 13.241 1.00 0.86 H new ATOM 0 HG23 THR A 61 3.868 2.951 11.885 1.00 0.86 H new ATOM 937 N ASN A 62 0.655 -0.722 11.618 1.00 0.51 N ATOM 938 CA ASN A 62 -0.295 -1.793 11.327 1.00 0.46 C ATOM 939 C ASN A 62 -0.331 -2.103 9.835 1.00 0.38 C ATOM 940 O ASN A 62 -0.184 -1.210 9.004 1.00 0.36 O ATOM 941 CB ASN A 62 -1.704 -1.418 11.805 1.00 0.51 C ATOM 942 CG ASN A 62 -1.827 -1.550 13.314 1.00 0.90 C ATOM 943 OD1 ASN A 62 -1.119 -0.876 14.051 1.00 2.09 O ATOM 944 ND2 ASN A 62 -2.703 -2.423 13.795 1.00 1.54 N ATOM 0 H ASN A 62 0.295 -0.005 12.248 1.00 0.51 H new ATOM 0 HA ASN A 62 0.039 -2.681 11.864 1.00 0.46 H new ATOM 0 HB2 ASN A 62 -1.931 -0.394 11.507 1.00 0.51 H new ATOM 0 HB3 ASN A 62 -2.438 -2.061 11.320 1.00 0.51 H new ATOM 0 HD21 ASN A 62 -2.800 -2.546 14.803 1.00 1.54 H new ATOM 0 HD22 ASN A 62 -3.280 -2.971 13.157 1.00 1.54 H new ATOM 951 N GLU A 63 -0.567 -3.367 9.493 1.00 0.42 N ATOM 952 CA GLU A 63 -0.498 -3.808 8.110 1.00 0.38 C ATOM 953 C GLU A 63 -1.529 -3.072 7.246 1.00 0.37 C ATOM 954 O GLU A 63 -1.274 -2.777 6.085 1.00 0.39 O ATOM 955 CB GLU A 63 -0.614 -5.336 8.071 1.00 0.45 C ATOM 956 CG GLU A 63 -0.084 -5.904 6.750 1.00 0.79 C ATOM 957 CD GLU A 63 -1.082 -5.888 5.598 1.00 2.26 C ATOM 958 OE1 GLU A 63 -2.293 -5.857 5.900 1.00 3.33 O ATOM 959 OE2 GLU A 63 -0.605 -5.938 4.441 1.00 3.38 O ATOM 0 H GLU A 63 -0.808 -4.102 10.158 1.00 0.42 H new ATOM 0 HA GLU A 63 0.465 -3.550 7.671 1.00 0.38 H new ATOM 0 HB2 GLU A 63 -0.057 -5.766 8.903 1.00 0.45 H new ATOM 0 HB3 GLU A 63 -1.656 -5.627 8.201 1.00 0.45 H new ATOM 0 HG2 GLU A 63 0.798 -5.336 6.455 1.00 0.79 H new ATOM 0 HG3 GLU A 63 0.240 -6.931 6.917 1.00 0.79 H new ATOM 966 N ALA A 64 -2.651 -2.655 7.841 1.00 0.38 N ATOM 967 CA ALA A 64 -3.626 -1.798 7.177 1.00 0.38 C ATOM 968 C ALA A 64 -3.016 -0.543 6.575 1.00 0.36 C ATOM 969 O ALA A 64 -3.482 -0.029 5.557 1.00 0.38 O ATOM 970 CB ALA A 64 -4.766 -1.467 8.144 1.00 0.49 C ATOM 0 H ALA A 64 -2.905 -2.905 8.797 1.00 0.38 H new ATOM 0 HA ALA A 64 -4.025 -2.355 6.330 1.00 0.38 H new ATOM 0 HB1 ALA A 64 -5.493 -0.826 7.644 1.00 0.49 H new ATOM 0 HB2 ALA A 64 -5.253 -2.389 8.462 1.00 0.49 H new ATOM 0 HB3 ALA A 64 -4.365 -0.950 9.016 1.00 0.49 H new ATOM 976 N GLU A 65 -2.040 0.024 7.263 1.00 0.37 N ATOM 977 CA GLU A 65 -1.424 1.288 6.921 1.00 0.33 C ATOM 978 C GLU A 65 -0.326 1.071 5.905 1.00 0.33 C ATOM 979 O GLU A 65 -0.200 1.887 5.005 1.00 0.49 O ATOM 980 CB GLU A 65 -0.923 1.951 8.192 1.00 0.37 C ATOM 981 CG GLU A 65 -2.140 2.164 9.100 1.00 0.51 C ATOM 982 CD GLU A 65 -2.514 3.644 9.176 1.00 1.25 C ATOM 983 OE1 GLU A 65 -3.094 4.124 8.166 1.00 2.59 O ATOM 984 OE2 GLU A 65 -2.221 4.285 10.206 1.00 1.68 O ATOM 0 H GLU A 65 -1.644 -0.399 8.102 1.00 0.37 H new ATOM 0 HA GLU A 65 -2.150 1.957 6.459 1.00 0.33 H new ATOM 0 HB2 GLU A 65 -0.179 1.325 8.685 1.00 0.37 H new ATOM 0 HB3 GLU A 65 -0.440 2.902 7.966 1.00 0.37 H new ATOM 0 HG2 GLU A 65 -2.986 1.590 8.721 1.00 0.51 H new ATOM 0 HG3 GLU A 65 -1.923 1.788 10.100 1.00 0.51 H new ATOM 991 N PHE A 66 0.401 -0.039 6.008 1.00 0.27 N ATOM 992 CA PHE A 66 1.292 -0.536 4.973 1.00 0.25 C ATOM 993 C PHE A 66 0.566 -0.662 3.630 1.00 0.23 C ATOM 994 O PHE A 66 1.034 -0.165 2.609 1.00 0.24 O ATOM 995 CB PHE A 66 1.860 -1.868 5.471 1.00 0.28 C ATOM 996 CG PHE A 66 2.619 -2.661 4.440 1.00 0.28 C ATOM 997 CD1 PHE A 66 3.936 -2.310 4.117 1.00 0.27 C ATOM 998 CD2 PHE A 66 2.015 -3.767 3.817 1.00 0.30 C ATOM 999 CE1 PHE A 66 4.634 -3.021 3.136 1.00 0.29 C ATOM 1000 CE2 PHE A 66 2.737 -4.521 2.881 1.00 0.32 C ATOM 1001 CZ PHE A 66 4.052 -4.149 2.547 1.00 0.31 C ATOM 0 H PHE A 66 0.383 -0.631 6.838 1.00 0.27 H new ATOM 0 HA PHE A 66 2.110 0.161 4.789 1.00 0.25 H new ATOM 0 HB2 PHE A 66 2.521 -1.671 6.315 1.00 0.28 H new ATOM 0 HB3 PHE A 66 1.039 -2.479 5.845 1.00 0.28 H new ATOM 0 HD1 PHE A 66 4.414 -1.487 4.628 1.00 0.27 H new ATOM 0 HD2 PHE A 66 0.997 -4.035 4.059 1.00 0.30 H new ATOM 0 HE1 PHE A 66 5.620 -2.700 2.834 1.00 0.29 H new ATOM 0 HE2 PHE A 66 2.285 -5.385 2.418 1.00 0.32 H new ATOM 0 HZ PHE A 66 4.613 -4.735 1.835 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.593 -1.314 3.611 1.00 0.25 N ATOM 1012 CA PHE A 67 -1.386 -1.467 2.402 1.00 0.27 C ATOM 1013 C PHE A 67 -1.849 -0.097 1.888 1.00 0.30 C ATOM 1014 O PHE A 67 -1.737 0.214 0.704 1.00 0.35 O ATOM 1015 CB PHE A 67 -2.566 -2.390 2.724 1.00 0.32 C ATOM 1016 CG PHE A 67 -3.462 -2.671 1.541 1.00 0.33 C ATOM 1017 CD1 PHE A 67 -3.134 -3.705 0.645 1.00 0.36 C ATOM 1018 CD2 PHE A 67 -4.631 -1.914 1.348 1.00 0.34 C ATOM 1019 CE1 PHE A 67 -3.981 -3.994 -0.438 1.00 0.38 C ATOM 1020 CE2 PHE A 67 -5.477 -2.208 0.261 1.00 0.36 C ATOM 1021 CZ PHE A 67 -5.156 -3.249 -0.626 1.00 0.38 C ATOM 0 H PHE A 67 -1.006 -1.750 4.435 1.00 0.25 H new ATOM 0 HA PHE A 67 -0.792 -1.913 1.604 1.00 0.27 H new ATOM 0 HB2 PHE A 67 -2.182 -3.335 3.109 1.00 0.32 H new ATOM 0 HB3 PHE A 67 -3.160 -1.940 3.519 1.00 0.32 H new ATOM 0 HD1 PHE A 67 -2.230 -4.277 0.790 1.00 0.36 H new ATOM 0 HD2 PHE A 67 -4.878 -1.113 2.028 1.00 0.34 H new ATOM 0 HE1 PHE A 67 -3.729 -4.788 -1.125 1.00 0.38 H new ATOM 0 HE2 PHE A 67 -6.377 -1.630 0.109 1.00 0.36 H new ATOM 0 HZ PHE A 67 -5.813 -3.476 -1.452 1.00 0.38 H new ATOM 1031 N ALA A 68 -2.394 0.735 2.776 1.00 0.29 N ATOM 1032 CA ALA A 68 -2.946 2.036 2.429 1.00 0.35 C ATOM 1033 C ALA A 68 -1.922 3.013 1.832 1.00 0.38 C ATOM 1034 O ALA A 68 -2.142 3.594 0.769 1.00 0.45 O ATOM 1035 CB ALA A 68 -3.603 2.586 3.687 1.00 0.33 C ATOM 0 H ALA A 68 -2.463 0.517 3.770 1.00 0.29 H new ATOM 0 HA ALA A 68 -3.674 1.913 1.627 1.00 0.35 H new ATOM 0 HB1 ALA A 68 -4.033 3.565 3.475 1.00 0.33 H new ATOM 0 HB2 ALA A 68 -4.391 1.907 4.013 1.00 0.33 H new ATOM 0 HB3 ALA A 68 -2.857 2.681 4.476 1.00 0.33 H new ATOM 1041 N GLU A 69 -0.806 3.239 2.518 1.00 0.37 N ATOM 1042 CA GLU A 69 0.294 4.044 2.002 1.00 0.44 C ATOM 1043 C GLU A 69 0.829 3.459 0.696 1.00 0.51 C ATOM 1044 O GLU A 69 1.047 4.216 -0.250 1.00 0.54 O ATOM 1045 CB GLU A 69 1.372 4.256 3.077 1.00 0.58 C ATOM 1046 CG GLU A 69 2.121 2.978 3.479 1.00 1.25 C ATOM 1047 CD GLU A 69 3.468 2.783 2.792 1.00 2.59 C ATOM 1048 OE1 GLU A 69 3.679 3.396 1.721 1.00 3.41 O ATOM 1049 OE2 GLU A 69 4.283 2.037 3.375 1.00 3.69 O ATOM 0 H GLU A 69 -0.639 2.866 3.453 1.00 0.37 H new ATOM 0 HA GLU A 69 -0.076 5.039 1.754 1.00 0.44 H new ATOM 0 HB2 GLU A 69 2.094 4.987 2.712 1.00 0.58 H new ATOM 0 HB3 GLU A 69 0.905 4.684 3.964 1.00 0.58 H new ATOM 0 HG2 GLU A 69 2.278 2.990 4.558 1.00 1.25 H new ATOM 0 HG3 GLU A 69 1.488 2.118 3.258 1.00 1.25 H new ATOM 1056 N ALA A 70 0.941 2.131 0.590 1.00 0.52 N ATOM 1057 CA ALA A 70 1.325 1.505 -0.665 1.00 0.56 C ATOM 1058 C ALA A 70 0.373 1.928 -1.782 1.00 0.57 C ATOM 1059 O ALA A 70 0.839 2.254 -2.864 1.00 0.61 O ATOM 1060 CB ALA A 70 1.405 -0.016 -0.521 1.00 0.58 C ATOM 0 H ALA A 70 0.771 1.479 1.356 1.00 0.52 H new ATOM 0 HA ALA A 70 2.324 1.848 -0.935 1.00 0.56 H new ATOM 0 HB1 ALA A 70 1.694 -0.457 -1.475 1.00 0.58 H new ATOM 0 HB2 ALA A 70 2.146 -0.271 0.236 1.00 0.58 H new ATOM 0 HB3 ALA A 70 0.432 -0.405 -0.222 1.00 0.58 H new ATOM 1066 N PHE A 71 -0.938 1.985 -1.530 1.00 0.55 N ATOM 1067 CA PHE A 71 -1.927 2.525 -2.464 1.00 0.58 C ATOM 1068 C PHE A 71 -1.569 3.940 -2.894 1.00 0.59 C ATOM 1069 O PHE A 71 -1.533 4.226 -4.092 1.00 0.61 O ATOM 1070 CB PHE A 71 -3.335 2.467 -1.848 1.00 0.64 C ATOM 1071 CG PHE A 71 -4.313 1.646 -2.657 1.00 0.91 C ATOM 1072 CD1 PHE A 71 -4.885 2.181 -3.825 1.00 1.33 C ATOM 1073 CD2 PHE A 71 -4.645 0.344 -2.242 1.00 2.42 C ATOM 1074 CE1 PHE A 71 -5.788 1.412 -4.580 1.00 1.83 C ATOM 1075 CE2 PHE A 71 -5.563 -0.414 -2.986 1.00 3.14 C ATOM 1076 CZ PHE A 71 -6.123 0.114 -4.161 1.00 2.53 C ATOM 0 H PHE A 71 -1.347 1.652 -0.657 1.00 0.55 H new ATOM 0 HA PHE A 71 -1.922 1.905 -3.360 1.00 0.58 H new ATOM 0 HB2 PHE A 71 -3.267 2.050 -0.843 1.00 0.64 H new ATOM 0 HB3 PHE A 71 -3.721 3.481 -1.747 1.00 0.64 H new ATOM 0 HD1 PHE A 71 -4.631 3.182 -4.142 1.00 1.33 H new ATOM 0 HD2 PHE A 71 -4.195 -0.072 -1.353 1.00 2.42 H new ATOM 0 HE1 PHE A 71 -6.223 1.819 -5.481 1.00 1.83 H new ATOM 0 HE2 PHE A 71 -5.839 -1.404 -2.655 1.00 3.14 H new ATOM 0 HZ PHE A 71 -6.812 -0.479 -4.743 1.00 2.53 H new ATOM 1086 N ARG A 72 -1.305 4.836 -1.939 1.00 0.59 N ATOM 1087 CA ARG A 72 -0.938 6.217 -2.248 1.00 0.58 C ATOM 1088 C ARG A 72 0.217 6.245 -3.247 1.00 0.63 C ATOM 1089 O ARG A 72 0.133 6.923 -4.267 1.00 0.76 O ATOM 1090 CB ARG A 72 -0.645 6.986 -0.949 1.00 0.56 C ATOM 1091 CG ARG A 72 0.002 8.361 -1.166 1.00 0.63 C ATOM 1092 CD ARG A 72 -0.081 9.158 0.142 1.00 0.84 C ATOM 1093 NE ARG A 72 0.823 10.318 0.152 1.00 1.53 N ATOM 1094 CZ ARG A 72 2.119 10.288 0.498 1.00 1.24 C ATOM 1095 NH1 ARG A 72 2.708 9.130 0.796 1.00 2.20 N ATOM 1096 NH2 ARG A 72 2.827 11.416 0.549 1.00 2.04 N ATOM 0 H ARG A 72 -1.339 4.626 -0.941 1.00 0.59 H new ATOM 0 HA ARG A 72 -1.772 6.728 -2.730 1.00 0.58 H new ATOM 0 HB2 ARG A 72 -1.577 7.118 -0.400 1.00 0.56 H new ATOM 0 HB3 ARG A 72 0.012 6.382 -0.323 1.00 0.56 H new ATOM 0 HG2 ARG A 72 1.042 8.245 -1.472 1.00 0.63 H new ATOM 0 HG3 ARG A 72 -0.508 8.896 -1.967 1.00 0.63 H new ATOM 0 HD2 ARG A 72 -1.106 9.498 0.292 1.00 0.84 H new ATOM 0 HD3 ARG A 72 0.163 8.504 0.979 1.00 0.84 H new ATOM 0 HE ARG A 72 0.433 11.218 -0.127 1.00 1.53 H new ATOM 0 HH11 ARG A 72 2.173 8.262 0.761 1.00 2.20 H new ATOM 0 HH12 ARG A 72 3.693 9.112 1.059 1.00 2.20 H new ATOM 0 HH21 ARG A 72 2.384 12.307 0.325 1.00 2.04 H new ATOM 0 HH22 ARG A 72 3.812 11.388 0.813 1.00 2.04 H new ATOM 1110 N LEU A 73 1.273 5.492 -2.962 1.00 0.51 N ATOM 1111 CA LEU A 73 2.475 5.420 -3.778 1.00 0.48 C ATOM 1112 C LEU A 73 2.191 4.729 -5.106 1.00 0.49 C ATOM 1113 O LEU A 73 2.808 5.065 -6.111 1.00 0.56 O ATOM 1114 CB LEU A 73 3.574 4.714 -2.996 1.00 0.47 C ATOM 1115 CG LEU A 73 4.091 5.399 -1.705 1.00 0.42 C ATOM 1116 CD1 LEU A 73 5.570 5.788 -1.812 1.00 0.54 C ATOM 1117 CD2 LEU A 73 3.346 6.658 -1.250 1.00 0.51 C ATOM 0 H LEU A 73 1.316 4.899 -2.133 1.00 0.51 H new ATOM 0 HA LEU A 73 2.813 6.429 -4.014 1.00 0.48 H new ATOM 0 HB2 LEU A 73 3.211 3.722 -2.727 1.00 0.47 H new ATOM 0 HB3 LEU A 73 4.423 4.572 -3.664 1.00 0.47 H new ATOM 0 HG LEU A 73 3.913 4.622 -0.962 1.00 0.42 H new ATOM 0 HD11 LEU A 73 5.889 6.265 -0.885 1.00 0.54 H new ATOM 0 HD12 LEU A 73 6.170 4.894 -1.986 1.00 0.54 H new ATOM 0 HD13 LEU A 73 5.705 6.482 -2.642 1.00 0.54 H new ATOM 0 HD21 LEU A 73 3.803 7.041 -0.338 1.00 0.51 H new ATOM 0 HD22 LEU A 73 3.403 7.416 -2.031 1.00 0.51 H new ATOM 0 HD23 LEU A 73 2.302 6.413 -1.057 1.00 0.51 H new ATOM 1129 N MET A 74 1.248 3.791 -5.145 1.00 0.49 N ATOM 1130 CA MET A 74 0.970 2.988 -6.325 1.00 0.51 C ATOM 1131 C MET A 74 0.472 3.857 -7.474 1.00 0.51 C ATOM 1132 O MET A 74 0.695 3.538 -8.643 1.00 0.45 O ATOM 1133 CB MET A 74 -0.071 1.903 -6.011 1.00 0.63 C ATOM 1134 CG MET A 74 0.063 0.759 -7.017 1.00 0.90 C ATOM 1135 SD MET A 74 -1.473 0.186 -7.785 1.00 1.52 S ATOM 1136 CE MET A 74 -1.712 1.488 -9.018 1.00 2.63 C ATOM 0 H MET A 74 0.651 3.567 -4.348 1.00 0.49 H new ATOM 0 HA MET A 74 1.903 2.511 -6.626 1.00 0.51 H new ATOM 0 HB2 MET A 74 0.073 1.529 -4.998 1.00 0.63 H new ATOM 0 HB3 MET A 74 -1.075 2.324 -6.055 1.00 0.63 H new ATOM 0 HG2 MET A 74 0.744 1.076 -7.807 1.00 0.90 H new ATOM 0 HG3 MET A 74 0.531 -0.087 -6.513 1.00 0.90 H new ATOM 0 HE1 MET A 74 -2.621 1.289 -9.585 1.00 2.63 H new ATOM 0 HE2 MET A 74 -1.800 2.452 -8.517 1.00 2.63 H new ATOM 0 HE3 MET A 74 -0.859 1.508 -9.696 1.00 2.63 H new ATOM 1146 N HIS A 75 -0.284 4.910 -7.150 1.00 0.61 N ATOM 1147 CA HIS A 75 -0.808 5.845 -8.134 1.00 0.73 C ATOM 1148 C HIS A 75 0.009 7.134 -8.255 1.00 0.77 C ATOM 1149 O HIS A 75 -0.466 8.025 -8.959 1.00 1.12 O ATOM 1150 CB HIS A 75 -2.285 6.152 -7.847 1.00 0.77 C ATOM 1151 CG HIS A 75 -2.455 7.193 -6.776 1.00 0.83 C ATOM 1152 ND1 HIS A 75 -2.285 8.555 -6.963 1.00 0.88 N ATOM 1153 CD2 HIS A 75 -2.613 6.948 -5.444 1.00 1.07 C ATOM 1154 CE1 HIS A 75 -2.325 9.138 -5.751 1.00 1.10 C ATOM 1155 NE2 HIS A 75 -2.524 8.180 -4.824 1.00 1.22 N ATOM 0 H HIS A 75 -0.548 5.134 -6.190 1.00 0.61 H new ATOM 0 HA HIS A 75 -0.724 5.352 -9.102 1.00 0.73 H new ATOM 0 HB2 HIS A 75 -2.767 6.494 -8.763 1.00 0.77 H new ATOM 0 HB3 HIS A 75 -2.792 5.236 -7.543 1.00 0.77 H new ATOM 0 HD1 HIS A 75 -2.154 9.029 -7.856 1.00 0.88 H new ATOM 0 HD2 HIS A 75 -2.774 5.990 -4.972 1.00 1.07 H new ATOM 0 HE1 HIS A 75 -2.216 10.194 -5.554 1.00 1.10 H new ATOM 1164 N SER A 76 1.116 7.313 -7.516 1.00 0.80 N ATOM 1165 CA SER A 76 1.845 8.570 -7.448 1.00 0.84 C ATOM 1166 C SER A 76 1.960 9.192 -8.827 1.00 0.75 C ATOM 1167 O SER A 76 2.471 8.597 -9.769 1.00 0.67 O ATOM 1168 CB SER A 76 3.210 8.395 -6.778 1.00 0.95 C ATOM 1169 OG SER A 76 3.038 8.353 -5.379 1.00 1.26 O ATOM 0 H SER A 76 1.527 6.574 -6.946 1.00 0.80 H new ATOM 0 HA SER A 76 1.280 9.259 -6.820 1.00 0.84 H new ATOM 0 HB2 SER A 76 3.684 7.477 -7.126 1.00 0.95 H new ATOM 0 HB3 SER A 76 3.870 9.218 -7.051 1.00 0.95 H new ATOM 0 HG SER A 76 3.878 8.082 -4.954 1.00 1.26 H new ATOM 1175 N THR A 77 1.412 10.396 -8.917 1.00 0.85 N ATOM 1176 CA THR A 77 1.405 11.231 -10.105 1.00 0.89 C ATOM 1177 C THR A 77 2.813 11.288 -10.681 1.00 0.81 C ATOM 1178 O THR A 77 3.022 11.121 -11.881 1.00 0.80 O ATOM 1179 CB THR A 77 0.892 12.620 -9.708 1.00 1.11 C ATOM 1180 OG1 THR A 77 1.426 12.963 -8.442 1.00 1.23 O ATOM 1181 CG2 THR A 77 -0.633 12.614 -9.586 1.00 1.31 C ATOM 0 H THR A 77 0.939 10.835 -8.127 1.00 0.85 H new ATOM 0 HA THR A 77 0.749 10.825 -10.875 1.00 0.89 H new ATOM 0 HB THR A 77 1.197 13.334 -10.473 1.00 1.11 H new ATOM 0 HG1 THR A 77 1.104 13.851 -8.181 1.00 1.23 H new ATOM 0 HG21 THR A 77 -0.979 13.608 -9.304 1.00 1.31 H new ATOM 0 HG22 THR A 77 -1.073 12.335 -10.543 1.00 1.31 H new ATOM 0 HG23 THR A 77 -0.934 11.895 -8.824 1.00 1.31 H new ATOM 1189 N ASP A 78 3.796 11.462 -9.800 1.00 0.82 N ATOM 1190 CA ASP A 78 5.163 11.186 -10.182 1.00 0.77 C ATOM 1191 C ASP A 78 5.343 9.679 -10.360 1.00 0.63 C ATOM 1192 O ASP A 78 5.446 8.916 -9.399 1.00 0.63 O ATOM 1193 CB ASP A 78 6.149 11.740 -9.164 1.00 0.92 C ATOM 1194 CG ASP A 78 7.540 11.240 -9.531 1.00 0.96 C ATOM 1195 OD1 ASP A 78 7.795 11.076 -10.749 1.00 1.99 O ATOM 1196 OD2 ASP A 78 8.290 10.916 -8.590 1.00 1.78 O ATOM 0 H ASP A 78 3.669 11.785 -8.841 1.00 0.82 H new ATOM 0 HA ASP A 78 5.371 11.686 -11.128 1.00 0.77 H new ATOM 0 HB2 ASP A 78 6.124 12.830 -9.164 1.00 0.92 H new ATOM 0 HB3 ASP A 78 5.881 11.415 -8.159 1.00 0.92 H new ATOM 1201 N HIS A 79 5.435 9.258 -11.620 1.00 0.56 N ATOM 1202 CA HIS A 79 5.743 7.881 -11.968 1.00 0.51 C ATOM 1203 C HIS A 79 6.964 7.359 -11.211 1.00 0.52 C ATOM 1204 O HIS A 79 6.991 6.195 -10.826 1.00 0.45 O ATOM 1205 CB HIS A 79 5.922 7.739 -13.484 1.00 0.61 C ATOM 1206 CG HIS A 79 7.184 8.370 -14.021 1.00 1.83 C ATOM 1207 ND1 HIS A 79 7.383 9.717 -14.277 1.00 2.96 N ATOM 1208 CD2 HIS A 79 8.342 7.704 -14.317 1.00 3.18 C ATOM 1209 CE1 HIS A 79 8.644 9.860 -14.727 1.00 4.18 C ATOM 1210 NE2 HIS A 79 9.246 8.653 -14.759 1.00 4.34 N ATOM 0 H HIS A 79 5.297 9.867 -12.427 1.00 0.56 H new ATOM 0 HA HIS A 79 4.898 7.264 -11.663 1.00 0.51 H new ATOM 0 HB2 HIS A 79 5.921 6.680 -13.741 1.00 0.61 H new ATOM 0 HB3 HIS A 79 5.064 8.189 -13.983 1.00 0.61 H new ATOM 0 HD2 HIS A 79 8.516 6.642 -14.224 1.00 3.18 H new ATOM 0 HE1 HIS A 79 9.102 10.794 -15.017 1.00 4.18 H new ATOM 0 HE2 HIS A 79 10.204 8.471 -15.058 1.00 4.34 H new ATOM 1219 N ALA A 80 7.989 8.185 -11.013 1.00 0.68 N ATOM 1220 CA ALA A 80 9.197 7.729 -10.342 1.00 0.81 C ATOM 1221 C ALA A 80 8.888 7.279 -8.919 1.00 0.75 C ATOM 1222 O ALA A 80 9.397 6.250 -8.480 1.00 0.71 O ATOM 1223 CB ALA A 80 10.240 8.830 -10.305 1.00 1.07 C ATOM 0 H ALA A 80 8.005 9.162 -11.305 1.00 0.68 H new ATOM 0 HA ALA A 80 9.590 6.883 -10.907 1.00 0.81 H new ATOM 0 HB1 ALA A 80 11.135 8.467 -9.799 1.00 1.07 H new ATOM 0 HB2 ALA A 80 10.494 9.125 -11.323 1.00 1.07 H new ATOM 0 HB3 ALA A 80 9.842 9.690 -9.766 1.00 1.07 H new ATOM 1229 N GLU A 81 8.056 8.027 -8.197 1.00 0.79 N ATOM 1230 CA GLU A 81 7.607 7.658 -6.868 1.00 0.80 C ATOM 1231 C GLU A 81 6.999 6.269 -6.840 1.00 0.60 C ATOM 1232 O GLU A 81 7.234 5.488 -5.918 1.00 0.56 O ATOM 1233 CB GLU A 81 6.683 8.730 -6.294 1.00 0.97 C ATOM 1234 CG GLU A 81 7.448 9.736 -5.426 1.00 1.55 C ATOM 1235 CD GLU A 81 8.074 9.069 -4.200 1.00 2.83 C ATOM 1236 OE1 GLU A 81 7.299 8.583 -3.353 1.00 3.25 O ATOM 1237 OE2 GLU A 81 9.325 9.011 -4.143 1.00 4.41 O ATOM 0 H GLU A 81 7.674 8.914 -8.527 1.00 0.79 H new ATOM 0 HA GLU A 81 8.478 7.607 -6.215 1.00 0.80 H new ATOM 0 HB2 GLU A 81 6.187 9.257 -7.109 1.00 0.97 H new ATOM 0 HB3 GLU A 81 5.902 8.256 -5.699 1.00 0.97 H new ATOM 0 HG2 GLU A 81 8.229 10.209 -6.021 1.00 1.55 H new ATOM 0 HG3 GLU A 81 6.770 10.527 -5.103 1.00 1.55 H new ATOM 1244 N ARG A 82 6.283 5.905 -7.894 1.00 0.50 N ATOM 1245 CA ARG A 82 5.737 4.558 -7.945 1.00 0.38 C ATOM 1246 C ARG A 82 6.891 3.566 -8.015 1.00 0.34 C ATOM 1247 O ARG A 82 6.907 2.572 -7.295 1.00 0.31 O ATOM 1248 CB ARG A 82 4.866 4.391 -9.183 1.00 0.31 C ATOM 1249 CG ARG A 82 3.706 5.372 -9.147 1.00 0.42 C ATOM 1250 CD ARG A 82 3.159 5.559 -10.554 1.00 0.38 C ATOM 1251 NE ARG A 82 2.050 4.640 -10.799 1.00 0.51 N ATOM 1252 CZ ARG A 82 1.083 4.784 -11.707 1.00 1.17 C ATOM 1253 NH1 ARG A 82 1.156 5.748 -12.623 1.00 2.32 N ATOM 1254 NH2 ARG A 82 0.042 3.955 -11.671 1.00 1.29 N ATOM 0 H ARG A 82 6.072 6.498 -8.697 1.00 0.50 H new ATOM 0 HA ARG A 82 5.132 4.380 -7.056 1.00 0.38 H new ATOM 0 HB2 ARG A 82 5.462 4.555 -10.081 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.487 3.370 -9.234 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.922 5.001 -8.486 1.00 0.42 H new ATOM 0 HG3 ARG A 82 4.037 6.329 -8.743 1.00 0.42 H new ATOM 0 HD2 ARG A 82 2.823 6.587 -10.686 1.00 0.38 H new ATOM 0 HD3 ARG A 82 3.950 5.386 -11.284 1.00 0.38 H new ATOM 0 HE ARG A 82 2.011 3.803 -10.217 1.00 0.51 H new ATOM 0 HH11 ARG A 82 1.955 6.382 -12.633 1.00 2.32 H new ATOM 0 HH12 ARG A 82 0.413 5.852 -13.314 1.00 2.32 H new ATOM 0 HH21 ARG A 82 -0.006 3.227 -10.958 1.00 1.29 H new ATOM 0 HH22 ARG A 82 -0.708 4.048 -12.356 1.00 1.29 H new ATOM 1268 N LEU A 83 7.870 3.835 -8.885 1.00 0.37 N ATOM 1269 CA LEU A 83 9.069 3.017 -8.988 1.00 0.38 C ATOM 1270 C LEU A 83 9.891 3.008 -7.709 1.00 0.38 C ATOM 1271 O LEU A 83 10.646 2.056 -7.521 1.00 0.38 O ATOM 1272 CB LEU A 83 9.964 3.412 -10.169 1.00 0.45 C ATOM 1273 CG LEU A 83 9.494 2.893 -11.537 1.00 0.47 C ATOM 1274 CD1 LEU A 83 8.922 1.475 -11.499 1.00 0.45 C ATOM 1275 CD2 LEU A 83 8.456 3.815 -12.173 1.00 0.47 C ATOM 0 H LEU A 83 7.848 4.623 -9.532 1.00 0.37 H new ATOM 0 HA LEU A 83 8.697 2.008 -9.164 1.00 0.38 H new ATOM 0 HB2 LEU A 83 10.027 4.499 -10.211 1.00 0.45 H new ATOM 0 HB3 LEU A 83 10.972 3.041 -9.982 1.00 0.45 H new ATOM 0 HG LEU A 83 10.401 2.876 -12.142 1.00 0.47 H new ATOM 0 HD11 LEU A 83 8.613 1.181 -12.502 1.00 0.45 H new ATOM 0 HD12 LEU A 83 9.684 0.785 -11.137 1.00 0.45 H new ATOM 0 HD13 LEU A 83 8.061 1.448 -10.831 1.00 0.45 H new ATOM 0 HD21 LEU A 83 8.152 3.410 -13.138 1.00 0.47 H new ATOM 0 HD22 LEU A 83 7.586 3.889 -11.520 1.00 0.47 H new ATOM 0 HD23 LEU A 83 8.888 4.806 -12.315 1.00 0.47 H new ATOM 1287 N LYS A 84 9.792 4.004 -6.821 1.00 0.42 N ATOM 1288 CA LYS A 84 10.425 3.845 -5.516 1.00 0.42 C ATOM 1289 C LYS A 84 9.795 2.650 -4.827 1.00 0.39 C ATOM 1290 O LYS A 84 10.530 1.826 -4.291 1.00 0.41 O ATOM 1291 CB LYS A 84 10.338 5.085 -4.616 1.00 0.45 C ATOM 1292 CG LYS A 84 11.546 6.017 -4.767 1.00 0.60 C ATOM 1293 CD LYS A 84 11.357 7.043 -5.885 1.00 0.94 C ATOM 1294 CE LYS A 84 12.335 8.214 -5.793 1.00 0.93 C ATOM 1295 NZ LYS A 84 12.116 9.008 -4.562 1.00 1.38 N ATOM 0 H LYS A 84 9.304 4.886 -6.973 1.00 0.42 H new ATOM 0 HA LYS A 84 11.491 3.693 -5.688 1.00 0.42 H new ATOM 0 HB2 LYS A 84 9.428 5.636 -4.853 1.00 0.45 H new ATOM 0 HB3 LYS A 84 10.257 4.768 -3.576 1.00 0.45 H new ATOM 0 HG2 LYS A 84 11.719 6.538 -3.825 1.00 0.60 H new ATOM 0 HG3 LYS A 84 12.437 5.422 -4.970 1.00 0.60 H new ATOM 0 HD2 LYS A 84 11.480 6.549 -6.849 1.00 0.94 H new ATOM 0 HD3 LYS A 84 10.337 7.425 -5.851 1.00 0.94 H new ATOM 0 HE2 LYS A 84 13.358 7.837 -5.807 1.00 0.93 H new ATOM 0 HE3 LYS A 84 12.219 8.856 -6.667 1.00 0.93 H new ATOM 0 HZ1 LYS A 84 12.473 9.974 -4.704 1.00 1.38 H new ATOM 0 HZ2 LYS A 84 11.099 9.043 -4.348 1.00 1.38 H new ATOM 0 HZ3 LYS A 84 12.622 8.565 -3.769 1.00 1.38 H new ATOM 1309 N VAL A 85 8.468 2.538 -4.837 1.00 0.35 N ATOM 1310 CA VAL A 85 7.831 1.372 -4.257 1.00 0.31 C ATOM 1311 C VAL A 85 8.260 0.122 -5.004 1.00 0.30 C ATOM 1312 O VAL A 85 8.870 -0.738 -4.386 1.00 0.43 O ATOM 1313 CB VAL A 85 6.312 1.549 -4.153 1.00 0.31 C ATOM 1314 CG1 VAL A 85 5.617 0.295 -3.607 1.00 0.33 C ATOM 1315 CG2 VAL A 85 6.098 2.676 -3.159 1.00 0.42 C ATOM 0 H VAL A 85 7.830 3.228 -5.233 1.00 0.35 H new ATOM 0 HA VAL A 85 8.167 1.252 -3.227 1.00 0.31 H new ATOM 0 HB VAL A 85 5.896 1.748 -5.141 1.00 0.31 H new ATOM 0 HG11 VAL A 85 4.542 0.469 -3.552 1.00 0.33 H new ATOM 0 HG12 VAL A 85 5.814 -0.548 -4.269 1.00 0.33 H new ATOM 0 HG13 VAL A 85 6.000 0.071 -2.611 1.00 0.33 H new ATOM 0 HG21 VAL A 85 5.030 2.856 -3.037 1.00 0.42 H new ATOM 0 HG22 VAL A 85 6.532 2.401 -2.198 1.00 0.42 H new ATOM 0 HG23 VAL A 85 6.578 3.582 -3.528 1.00 0.42 H new ATOM 1325 N GLN A 86 7.985 -0.002 -6.304 1.00 0.27 N ATOM 1326 CA GLN A 86 8.249 -1.250 -7.015 1.00 0.31 C ATOM 1327 C GLN A 86 9.671 -1.757 -6.768 1.00 0.37 C ATOM 1328 O GLN A 86 9.856 -2.926 -6.441 1.00 0.45 O ATOM 1329 CB GLN A 86 8.002 -1.102 -8.529 1.00 0.37 C ATOM 1330 CG GLN A 86 6.793 -1.913 -9.004 1.00 0.64 C ATOM 1331 CD GLN A 86 6.907 -2.273 -10.481 1.00 1.11 C ATOM 1332 OE1 GLN A 86 7.074 -1.407 -11.330 1.00 1.90 O ATOM 1333 NE2 GLN A 86 6.830 -3.556 -10.815 1.00 1.76 N ATOM 0 H GLN A 86 7.584 0.739 -6.879 1.00 0.27 H new ATOM 0 HA GLN A 86 7.550 -1.986 -6.618 1.00 0.31 H new ATOM 0 HB2 GLN A 86 7.847 -0.050 -8.768 1.00 0.37 H new ATOM 0 HB3 GLN A 86 8.890 -1.425 -9.073 1.00 0.37 H new ATOM 0 HG2 GLN A 86 6.709 -2.824 -8.412 1.00 0.64 H new ATOM 0 HG3 GLN A 86 5.881 -1.340 -8.837 1.00 0.64 H new ATOM 0 HE21 GLN A 86 6.691 -4.263 -10.093 1.00 1.76 H new ATOM 0 HE22 GLN A 86 6.910 -3.834 -11.793 1.00 1.76 H new ATOM 1342 N LYS A 87 10.682 -0.901 -6.927 1.00 0.40 N ATOM 1343 CA LYS A 87 12.061 -1.346 -6.786 1.00 0.58 C ATOM 1344 C LYS A 87 12.357 -1.770 -5.347 1.00 0.54 C ATOM 1345 O LYS A 87 13.055 -2.755 -5.130 1.00 0.58 O ATOM 1346 CB LYS A 87 13.034 -0.285 -7.322 1.00 0.86 C ATOM 1347 CG LYS A 87 13.363 0.831 -6.317 1.00 1.11 C ATOM 1348 CD LYS A 87 14.232 1.912 -6.965 1.00 1.03 C ATOM 1349 CE LYS A 87 13.413 2.753 -7.949 1.00 3.41 C ATOM 1350 NZ LYS A 87 14.273 3.631 -8.769 1.00 4.10 N ATOM 0 H LYS A 87 10.571 0.088 -7.150 1.00 0.40 H new ATOM 0 HA LYS A 87 12.210 -2.235 -7.399 1.00 0.58 H new ATOM 0 HB2 LYS A 87 13.961 -0.775 -7.620 1.00 0.86 H new ATOM 0 HB3 LYS A 87 12.607 0.163 -8.219 1.00 0.86 H new ATOM 0 HG2 LYS A 87 12.439 1.275 -5.946 1.00 1.11 H new ATOM 0 HG3 LYS A 87 13.882 0.409 -5.456 1.00 1.11 H new ATOM 0 HD2 LYS A 87 14.654 2.556 -6.194 1.00 1.03 H new ATOM 0 HD3 LYS A 87 15.069 1.448 -7.486 1.00 1.03 H new ATOM 0 HE2 LYS A 87 12.840 2.094 -8.601 1.00 3.41 H new ATOM 0 HE3 LYS A 87 12.694 3.360 -7.398 1.00 3.41 H new ATOM 0 HZ1 LYS A 87 13.682 4.184 -9.422 1.00 4.10 H new ATOM 0 HZ2 LYS A 87 14.801 4.277 -8.149 1.00 4.10 H new ATOM 0 HZ3 LYS A 87 14.942 3.051 -9.314 1.00 4.10 H new ATOM 1364 N ASN A 88 11.846 -1.030 -4.360 1.00 0.51 N ATOM 1365 CA ASN A 88 12.071 -1.340 -2.950 1.00 0.51 C ATOM 1366 C ASN A 88 11.162 -2.464 -2.458 1.00 0.52 C ATOM 1367 O ASN A 88 11.340 -2.938 -1.336 1.00 0.77 O ATOM 1368 CB ASN A 88 11.837 -0.086 -2.100 1.00 0.52 C ATOM 1369 CG ASN A 88 13.038 0.845 -2.169 1.00 0.75 C ATOM 1370 OD1 ASN A 88 14.144 0.451 -1.822 1.00 1.77 O ATOM 1371 ND2 ASN A 88 12.850 2.074 -2.623 1.00 1.46 N ATOM 0 H ASN A 88 11.268 -0.204 -4.516 1.00 0.51 H new ATOM 0 HA ASN A 88 13.103 -1.677 -2.849 1.00 0.51 H new ATOM 0 HB2 ASN A 88 10.946 0.435 -2.451 1.00 0.52 H new ATOM 0 HB3 ASN A 88 11.652 -0.372 -1.065 1.00 0.52 H new ATOM 0 HD21 ASN A 88 13.637 2.719 -2.691 1.00 1.46 H new ATOM 0 HD22 ASN A 88 11.918 2.376 -2.905 1.00 1.46 H new ATOM 1378 N ALA A 89 10.168 -2.853 -3.255 1.00 0.43 N ATOM 1379 CA ALA A 89 9.111 -3.758 -2.861 1.00 0.39 C ATOM 1380 C ALA A 89 8.535 -4.439 -4.104 1.00 0.41 C ATOM 1381 O ALA A 89 7.401 -4.148 -4.503 1.00 0.38 O ATOM 1382 CB ALA A 89 8.035 -2.944 -2.145 1.00 0.34 C ATOM 0 H ALA A 89 10.081 -2.533 -4.220 1.00 0.43 H new ATOM 0 HA ALA A 89 9.490 -4.531 -2.193 1.00 0.39 H new ATOM 0 HB1 ALA A 89 7.224 -3.604 -1.837 1.00 0.34 H new ATOM 0 HB2 ALA A 89 8.466 -2.464 -1.266 1.00 0.34 H new ATOM 0 HB3 ALA A 89 7.646 -2.182 -2.820 1.00 0.34 H new ATOM 1388 N PRO A 90 9.295 -5.357 -4.720 1.00 0.51 N ATOM 1389 CA PRO A 90 8.952 -6.001 -5.983 1.00 0.60 C ATOM 1390 C PRO A 90 7.966 -7.154 -5.757 1.00 0.77 C ATOM 1391 O PRO A 90 8.269 -8.310 -6.040 1.00 1.70 O ATOM 1392 CB PRO A 90 10.303 -6.477 -6.534 1.00 0.64 C ATOM 1393 CG PRO A 90 11.082 -6.824 -5.266 1.00 0.65 C ATOM 1394 CD PRO A 90 10.645 -5.714 -4.313 1.00 0.56 C ATOM 0 HA PRO A 90 8.446 -5.337 -6.684 1.00 0.60 H new ATOM 0 HB2 PRO A 90 10.191 -7.341 -7.189 1.00 0.64 H new ATOM 0 HB3 PRO A 90 10.800 -5.699 -7.114 1.00 0.64 H new ATOM 0 HG2 PRO A 90 10.825 -7.813 -4.886 1.00 0.65 H new ATOM 0 HG3 PRO A 90 12.159 -6.817 -5.434 1.00 0.65 H new ATOM 0 HD2 PRO A 90 10.665 -6.056 -3.278 1.00 0.56 H new ATOM 0 HD3 PRO A 90 11.314 -4.856 -4.378 1.00 0.56 H new ATOM 1402 N LYS A 91 6.790 -6.835 -5.210 1.00 0.72 N ATOM 1403 CA LYS A 91 5.774 -7.756 -4.716 1.00 0.63 C ATOM 1404 C LYS A 91 4.643 -6.971 -4.061 1.00 0.50 C ATOM 1405 O LYS A 91 3.492 -7.153 -4.434 1.00 0.55 O ATOM 1406 CB LYS A 91 6.376 -8.788 -3.753 1.00 0.62 C ATOM 1407 CG LYS A 91 7.245 -8.138 -2.665 1.00 1.07 C ATOM 1408 CD LYS A 91 8.419 -9.031 -2.268 1.00 1.21 C ATOM 1409 CE LYS A 91 7.981 -10.042 -1.199 1.00 1.78 C ATOM 1410 NZ LYS A 91 9.109 -10.508 -0.368 1.00 2.14 N ATOM 0 H LYS A 91 6.508 -5.862 -5.095 1.00 0.72 H new ATOM 0 HA LYS A 91 5.366 -8.313 -5.559 1.00 0.63 H new ATOM 0 HB2 LYS A 91 5.572 -9.354 -3.282 1.00 0.62 H new ATOM 0 HB3 LYS A 91 6.978 -9.500 -4.318 1.00 0.62 H new ATOM 0 HG2 LYS A 91 7.622 -7.181 -3.025 1.00 1.07 H new ATOM 0 HG3 LYS A 91 6.633 -7.930 -1.787 1.00 1.07 H new ATOM 0 HD2 LYS A 91 8.796 -9.558 -3.144 1.00 1.21 H new ATOM 0 HD3 LYS A 91 9.237 -8.420 -1.887 1.00 1.21 H new ATOM 0 HE2 LYS A 91 7.226 -9.585 -0.559 1.00 1.78 H new ATOM 0 HE3 LYS A 91 7.512 -10.899 -1.683 1.00 1.78 H new ATOM 0 HZ1 LYS A 91 8.765 -11.201 0.327 1.00 2.14 H new ATOM 0 HZ2 LYS A 91 9.827 -10.953 -0.975 1.00 2.14 H new ATOM 0 HZ3 LYS A 91 9.531 -9.698 0.130 1.00 2.14 H new ATOM 1424 N THR A 92 4.934 -6.062 -3.129 1.00 0.39 N ATOM 1425 CA THR A 92 3.902 -5.232 -2.512 1.00 0.30 C ATOM 1426 C THR A 92 3.148 -4.450 -3.578 1.00 0.33 C ATOM 1427 O THR A 92 1.922 -4.402 -3.577 1.00 0.38 O ATOM 1428 CB THR A 92 4.547 -4.264 -1.522 1.00 0.24 C ATOM 1429 OG1 THR A 92 5.570 -4.948 -0.833 1.00 0.34 O ATOM 1430 CG2 THR A 92 3.539 -3.704 -0.520 1.00 0.26 C ATOM 0 H THR A 92 5.878 -5.883 -2.786 1.00 0.39 H new ATOM 0 HA THR A 92 3.198 -5.876 -1.985 1.00 0.30 H new ATOM 0 HB THR A 92 4.948 -3.418 -2.080 1.00 0.24 H new ATOM 0 HG1 THR A 92 5.228 -5.267 0.028 1.00 0.34 H new ATOM 0 HG21 THR A 92 4.045 -3.021 0.162 1.00 0.26 H new ATOM 0 HG22 THR A 92 2.755 -3.168 -1.054 1.00 0.26 H new ATOM 0 HG23 THR A 92 3.097 -4.523 0.048 1.00 0.26 H new ATOM 1438 N PHE A 93 3.877 -3.858 -4.527 1.00 0.33 N ATOM 1439 CA PHE A 93 3.227 -3.135 -5.607 1.00 0.40 C ATOM 1440 C PHE A 93 2.313 -4.052 -6.377 1.00 0.47 C ATOM 1441 O PHE A 93 1.167 -3.714 -6.657 1.00 0.52 O ATOM 1442 CB PHE A 93 4.272 -2.556 -6.552 1.00 0.44 C ATOM 1443 CG PHE A 93 3.784 -1.378 -7.371 1.00 0.65 C ATOM 1444 CD1 PHE A 93 2.976 -1.576 -8.506 1.00 1.61 C ATOM 1445 CD2 PHE A 93 4.176 -0.075 -7.017 1.00 1.78 C ATOM 1446 CE1 PHE A 93 2.577 -0.477 -9.288 1.00 1.68 C ATOM 1447 CE2 PHE A 93 3.781 1.022 -7.797 1.00 1.95 C ATOM 1448 CZ PHE A 93 2.990 0.821 -8.940 1.00 1.14 C ATOM 0 H PHE A 93 4.896 -3.867 -4.565 1.00 0.33 H new ATOM 0 HA PHE A 93 2.640 -2.325 -5.174 1.00 0.40 H new ATOM 0 HB2 PHE A 93 5.139 -2.245 -5.970 1.00 0.44 H new ATOM 0 HB3 PHE A 93 4.608 -3.341 -7.230 1.00 0.44 H new ATOM 0 HD1 PHE A 93 2.662 -2.573 -8.777 1.00 1.61 H new ATOM 0 HD2 PHE A 93 4.785 0.082 -6.139 1.00 1.78 H new ATOM 0 HE1 PHE A 93 1.953 -0.630 -10.156 1.00 1.68 H new ATOM 0 HE2 PHE A 93 4.085 2.020 -7.519 1.00 1.95 H new ATOM 0 HZ PHE A 93 2.699 1.663 -9.551 1.00 1.14 H new ATOM 1458 N GLN A 94 2.842 -5.220 -6.718 1.00 0.50 N ATOM 1459 CA GLN A 94 2.069 -6.211 -7.421 1.00 0.60 C ATOM 1460 C GLN A 94 0.811 -6.577 -6.626 1.00 0.60 C ATOM 1461 O GLN A 94 -0.213 -6.867 -7.229 1.00 0.69 O ATOM 1462 CB GLN A 94 2.937 -7.433 -7.739 1.00 0.69 C ATOM 1463 CG GLN A 94 2.077 -8.571 -8.294 1.00 1.22 C ATOM 1464 CD GLN A 94 2.912 -9.752 -8.772 1.00 1.25 C ATOM 1465 OE1 GLN A 94 4.067 -9.908 -8.397 1.00 1.19 O ATOM 1466 NE2 GLN A 94 2.338 -10.614 -9.601 1.00 1.75 N ATOM 0 H GLN A 94 3.803 -5.495 -6.515 1.00 0.50 H new ATOM 0 HA GLN A 94 1.733 -5.797 -8.372 1.00 0.60 H new ATOM 0 HB2 GLN A 94 3.705 -7.162 -8.464 1.00 0.69 H new ATOM 0 HB3 GLN A 94 3.452 -7.765 -6.838 1.00 0.69 H new ATOM 0 HG2 GLN A 94 1.384 -8.908 -7.523 1.00 1.22 H new ATOM 0 HG3 GLN A 94 1.475 -8.197 -9.122 1.00 1.22 H new ATOM 0 HE21 GLN A 94 1.375 -10.467 -9.902 1.00 1.75 H new ATOM 0 HE22 GLN A 94 2.860 -11.423 -9.937 1.00 1.75 H new ATOM 1475 N PHE A 95 0.870 -6.576 -5.294 1.00 0.52 N ATOM 1476 CA PHE A 95 -0.228 -7.007 -4.439 1.00 0.52 C ATOM 1477 C PHE A 95 -1.417 -6.084 -4.671 1.00 0.57 C ATOM 1478 O PHE A 95 -2.516 -6.535 -4.990 1.00 0.68 O ATOM 1479 CB PHE A 95 0.237 -6.990 -2.975 1.00 0.49 C ATOM 1480 CG PHE A 95 -0.665 -7.655 -1.952 1.00 0.64 C ATOM 1481 CD1 PHE A 95 -1.932 -7.114 -1.655 1.00 0.80 C ATOM 1482 CD2 PHE A 95 -0.179 -8.737 -1.194 1.00 0.80 C ATOM 1483 CE1 PHE A 95 -2.697 -7.643 -0.601 1.00 1.06 C ATOM 1484 CE2 PHE A 95 -0.937 -9.256 -0.130 1.00 1.03 C ATOM 1485 CZ PHE A 95 -2.192 -8.700 0.173 1.00 1.15 C ATOM 0 H PHE A 95 1.694 -6.271 -4.775 1.00 0.52 H new ATOM 0 HA PHE A 95 -0.535 -8.025 -4.677 1.00 0.52 H new ATOM 0 HB2 PHE A 95 1.214 -7.470 -2.926 1.00 0.49 H new ATOM 0 HB3 PHE A 95 0.377 -5.951 -2.677 1.00 0.49 H new ATOM 0 HD1 PHE A 95 -2.316 -6.291 -2.239 1.00 0.80 H new ATOM 0 HD2 PHE A 95 0.781 -9.171 -1.431 1.00 0.80 H new ATOM 0 HE1 PHE A 95 -3.674 -7.236 -0.386 1.00 1.06 H new ATOM 0 HE2 PHE A 95 -0.556 -10.081 0.454 1.00 1.03 H new ATOM 0 HZ PHE A 95 -2.768 -9.086 1.001 1.00 1.15 H new ATOM 1495 N ILE A 96 -1.197 -4.776 -4.522 1.00 0.54 N ATOM 1496 CA ILE A 96 -2.245 -3.808 -4.790 1.00 0.63 C ATOM 1497 C ILE A 96 -2.667 -3.944 -6.250 1.00 0.66 C ATOM 1498 O ILE A 96 -3.855 -3.902 -6.538 1.00 0.76 O ATOM 1499 CB ILE A 96 -1.798 -2.374 -4.449 1.00 0.65 C ATOM 1500 CG1 ILE A 96 -1.737 -2.125 -2.931 1.00 0.83 C ATOM 1501 CG2 ILE A 96 -2.819 -1.362 -4.953 1.00 0.71 C ATOM 1502 CD1 ILE A 96 -0.464 -2.658 -2.302 1.00 0.80 C ATOM 0 H ILE A 96 -0.310 -4.373 -4.220 1.00 0.54 H new ATOM 0 HA ILE A 96 -3.102 -4.012 -4.148 1.00 0.63 H new ATOM 0 HB ILE A 96 -0.817 -2.262 -4.911 1.00 0.65 H new ATOM 0 HG12 ILE A 96 -1.812 -1.055 -2.739 1.00 0.83 H new ATOM 0 HG13 ILE A 96 -2.597 -2.595 -2.455 1.00 0.83 H new ATOM 0 HG21 ILE A 96 -2.487 -0.354 -4.703 1.00 0.71 H new ATOM 0 HG22 ILE A 96 -2.919 -1.453 -6.035 1.00 0.71 H new ATOM 0 HG23 ILE A 96 -3.783 -1.553 -4.482 1.00 0.71 H new ATOM 0 HD11 ILE A 96 -0.475 -2.455 -1.231 1.00 0.80 H new ATOM 0 HD12 ILE A 96 -0.399 -3.734 -2.467 1.00 0.80 H new ATOM 0 HD13 ILE A 96 0.398 -2.169 -2.755 1.00 0.80 H new ATOM 1514 N ASN A 97 -1.718 -4.109 -7.172 1.00 0.61 N ATOM 1515 CA ASN A 97 -2.005 -4.192 -8.598 1.00 0.68 C ATOM 1516 C ASN A 97 -2.886 -5.403 -8.934 1.00 0.72 C ATOM 1517 O ASN A 97 -3.570 -5.402 -9.950 1.00 0.74 O ATOM 1518 CB ASN A 97 -0.692 -4.239 -9.386 1.00 0.69 C ATOM 1519 CG ASN A 97 -0.902 -3.938 -10.864 1.00 0.74 C ATOM 1520 OD1 ASN A 97 -0.751 -2.800 -11.290 1.00 1.31 O ATOM 1521 ND2 ASN A 97 -1.213 -4.939 -11.673 1.00 1.46 N ATOM 0 H ASN A 97 -0.726 -4.189 -6.947 1.00 0.61 H new ATOM 0 HA ASN A 97 -2.565 -3.302 -8.884 1.00 0.68 H new ATOM 0 HB2 ASN A 97 0.009 -3.518 -8.965 1.00 0.69 H new ATOM 0 HB3 ASN A 97 -0.239 -5.225 -9.278 1.00 0.69 H new ATOM 0 HD21 ASN A 97 -1.331 -4.770 -12.672 1.00 1.46 H new ATOM 0 HD22 ASN A 97 -1.334 -5.880 -11.297 1.00 1.46 H new ATOM 1528 N ASP A 98 -2.839 -6.454 -8.113 1.00 0.77 N ATOM 1529 CA ASP A 98 -3.663 -7.651 -8.250 1.00 0.83 C ATOM 1530 C ASP A 98 -5.085 -7.334 -7.805 1.00 0.89 C ATOM 1531 O ASP A 98 -6.062 -7.756 -8.417 1.00 1.00 O ATOM 1532 CB ASP A 98 -3.092 -8.759 -7.353 1.00 0.78 C ATOM 1533 CG ASP A 98 -3.412 -10.163 -7.855 1.00 1.08 C ATOM 1534 OD1 ASP A 98 -3.192 -10.401 -9.064 1.00 1.80 O ATOM 1535 OD2 ASP A 98 -3.800 -10.996 -7.005 1.00 2.17 O ATOM 0 H ASP A 98 -2.208 -6.494 -7.313 1.00 0.77 H new ATOM 0 HA ASP A 98 -3.666 -7.980 -9.289 1.00 0.83 H new ATOM 0 HB2 ASP A 98 -2.010 -8.642 -7.286 1.00 0.78 H new ATOM 0 HB3 ASP A 98 -3.489 -8.642 -6.344 1.00 0.78 H new