USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=13 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= 0.102 K(o=0.29,f=-3.1) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.186 K(o=0.29,f=-2!) USER MOD Single : A 16 HIS : no HD1:sc= 0.557 K(o=0.56,f=-2.6!) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -1.55 F(o=-2.4!,f=-1.6) USER MOD Single : A 49 LYS NZ :NH3+ -174:sc= 0.598 (180deg=0.533) USER MOD Single : A 53 SER OG : rot -62:sc= 0.447 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00139 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -57:sc= 0.847 USER MOD Single : A 62 ASN : amide:sc= -0.134 K(o=-0.13,f=-0.82) USER MOD Single : A 74 MET CE :methyl 170:sc=-0.00398 (180deg=-0.281) USER MOD Single : A 75 HIS : no HE2:sc= -1.79 K(o=-1.8,f=-4.6!) USER MOD Single : A 76 SER OG : rot -140:sc= 0.33 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0287 USER MOD Single : A 79 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0.267 K(o=0.27,f=-1.3!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -110:sc= 1.13 (180deg=-0.383) USER MOD Single : A 92 THR OG1 : rot -90:sc= -0.63 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.251 11.602 1.405 1.00 0.54 N ATOM 184 CA PHE A 14 -7.539 11.034 1.025 1.00 0.50 C ATOM 185 C PHE A 14 -7.302 9.695 0.360 1.00 0.44 C ATOM 186 O PHE A 14 -7.904 8.698 0.719 1.00 0.50 O ATOM 187 CB PHE A 14 -8.312 11.959 0.068 1.00 0.65 C ATOM 188 CG PHE A 14 -9.809 11.747 0.118 1.00 1.01 C ATOM 189 CD1 PHE A 14 -10.420 10.770 -0.690 1.00 2.32 C ATOM 190 CD2 PHE A 14 -10.593 12.539 0.979 1.00 1.92 C ATOM 191 CE1 PHE A 14 -11.811 10.579 -0.629 1.00 2.73 C ATOM 192 CE2 PHE A 14 -11.983 12.345 1.042 1.00 2.32 C ATOM 193 CZ PHE A 14 -12.591 11.363 0.241 1.00 2.20 C ATOM 0 HA PHE A 14 -8.143 10.915 1.924 1.00 0.50 H new ATOM 0 HB2 PHE A 14 -8.090 12.997 0.317 1.00 0.65 H new ATOM 0 HB3 PHE A 14 -7.961 11.793 -0.951 1.00 0.65 H new ATOM 0 HD1 PHE A 14 -9.820 10.168 -1.356 1.00 2.32 H new ATOM 0 HD2 PHE A 14 -10.125 13.296 1.591 1.00 1.92 H new ATOM 0 HE1 PHE A 14 -12.281 9.831 -1.250 1.00 2.73 H new ATOM 0 HE2 PHE A 14 -12.584 12.950 1.705 1.00 2.32 H new ATOM 0 HZ PHE A 14 -13.659 11.210 0.293 1.00 2.20 H new ATOM 203 N ILE A 15 -6.387 9.667 -0.602 1.00 0.37 N ATOM 204 CA ILE A 15 -5.986 8.449 -1.288 1.00 0.34 C ATOM 205 C ILE A 15 -5.419 7.383 -0.340 1.00 0.31 C ATOM 206 O ILE A 15 -5.656 6.202 -0.577 1.00 0.35 O ATOM 207 CB ILE A 15 -4.993 8.780 -2.398 1.00 0.32 C ATOM 208 CG1 ILE A 15 -3.727 9.332 -1.738 1.00 0.31 C ATOM 209 CG2 ILE A 15 -5.626 9.734 -3.417 1.00 0.39 C ATOM 210 CD1 ILE A 15 -2.944 10.302 -2.593 1.00 0.37 C ATOM 0 H ILE A 15 -5.898 10.500 -0.930 1.00 0.37 H new ATOM 0 HA ILE A 15 -6.885 8.014 -1.725 1.00 0.34 H new ATOM 0 HB ILE A 15 -4.719 7.893 -2.970 1.00 0.32 H new ATOM 0 HG12 ILE A 15 -4.005 9.829 -0.809 1.00 0.31 H new ATOM 0 HG13 ILE A 15 -3.078 8.497 -1.471 1.00 0.31 H new ATOM 0 HG21 ILE A 15 -4.904 9.960 -4.202 1.00 0.39 H new ATOM 0 HG22 ILE A 15 -6.506 9.265 -3.857 1.00 0.39 H new ATOM 0 HG23 ILE A 15 -5.919 10.657 -2.918 1.00 0.39 H new ATOM 0 HD11 ILE A 15 -2.065 10.641 -2.046 1.00 0.37 H new ATOM 0 HD12 ILE A 15 -2.631 9.806 -3.512 1.00 0.37 H new ATOM 0 HD13 ILE A 15 -3.571 11.159 -2.839 1.00 0.37 H new ATOM 222 N HIS A 16 -4.658 7.747 0.704 1.00 0.28 N ATOM 223 CA HIS A 16 -4.142 6.759 1.654 1.00 0.28 C ATOM 224 C HIS A 16 -5.363 6.091 2.286 1.00 0.35 C ATOM 225 O HIS A 16 -5.512 4.872 2.250 1.00 0.35 O ATOM 226 CB HIS A 16 -3.224 7.415 2.717 1.00 0.32 C ATOM 227 CG HIS A 16 -2.729 6.548 3.873 1.00 0.33 C ATOM 228 ND1 HIS A 16 -1.406 6.238 4.149 1.00 0.45 N ATOM 229 CD2 HIS A 16 -3.469 6.140 4.955 1.00 0.47 C ATOM 230 CE1 HIS A 16 -1.354 5.657 5.369 1.00 0.43 C ATOM 231 NE2 HIS A 16 -2.596 5.583 5.880 1.00 0.47 N ATOM 0 H HIS A 16 -4.390 8.710 0.908 1.00 0.28 H new ATOM 0 HA HIS A 16 -3.518 6.021 1.151 1.00 0.28 H new ATOM 0 HB2 HIS A 16 -2.350 7.815 2.202 1.00 0.32 H new ATOM 0 HB3 HIS A 16 -3.760 8.264 3.142 1.00 0.32 H new ATOM 0 HD2 HIS A 16 -4.539 6.235 5.067 1.00 0.47 H new ATOM 0 HE1 HIS A 16 -0.456 5.307 5.857 1.00 0.43 H new ATOM 0 HE2 HIS A 16 -2.851 5.188 6.785 1.00 0.47 H new ATOM 240 N GLU A 17 -6.266 6.902 2.841 1.00 0.42 N ATOM 241 CA GLU A 17 -7.510 6.414 3.424 1.00 0.47 C ATOM 242 C GLU A 17 -8.268 5.548 2.420 1.00 0.48 C ATOM 243 O GLU A 17 -8.817 4.523 2.798 1.00 0.51 O ATOM 244 CB GLU A 17 -8.412 7.571 3.870 1.00 0.50 C ATOM 245 CG GLU A 17 -7.810 8.469 4.955 1.00 0.81 C ATOM 246 CD GLU A 17 -8.788 9.597 5.305 1.00 1.32 C ATOM 247 OE1 GLU A 17 -9.327 10.217 4.359 1.00 2.55 O ATOM 248 OE2 GLU A 17 -9.024 9.842 6.507 1.00 1.74 O ATOM 0 H GLU A 17 -6.152 7.914 2.897 1.00 0.42 H new ATOM 0 HA GLU A 17 -7.246 5.818 4.298 1.00 0.47 H new ATOM 0 HB2 GLU A 17 -8.650 8.184 3.001 1.00 0.50 H new ATOM 0 HB3 GLU A 17 -9.352 7.160 4.238 1.00 0.50 H new ATOM 0 HG2 GLU A 17 -7.588 7.880 5.845 1.00 0.81 H new ATOM 0 HG3 GLU A 17 -6.866 8.890 4.608 1.00 0.81 H new ATOM 255 N PHE A 18 -8.296 5.945 1.148 1.00 0.47 N ATOM 256 CA PHE A 18 -9.048 5.297 0.084 1.00 0.51 C ATOM 257 C PHE A 18 -8.561 3.868 -0.079 1.00 0.45 C ATOM 258 O PHE A 18 -9.372 2.948 -0.046 1.00 0.50 O ATOM 259 CB PHE A 18 -8.911 6.111 -1.215 1.00 0.58 C ATOM 260 CG PHE A 18 -10.075 6.084 -2.187 1.00 0.70 C ATOM 261 CD1 PHE A 18 -10.984 5.009 -2.237 1.00 1.77 C ATOM 262 CD2 PHE A 18 -10.251 7.180 -3.054 1.00 1.89 C ATOM 263 CE1 PHE A 18 -12.061 5.038 -3.139 1.00 1.97 C ATOM 264 CE2 PHE A 18 -11.329 7.209 -3.955 1.00 2.06 C ATOM 265 CZ PHE A 18 -12.236 6.138 -3.997 1.00 1.39 C ATOM 0 H PHE A 18 -7.774 6.759 0.822 1.00 0.47 H new ATOM 0 HA PHE A 18 -10.108 5.259 0.336 1.00 0.51 H new ATOM 0 HB2 PHE A 18 -8.725 7.150 -0.942 1.00 0.58 H new ATOM 0 HB3 PHE A 18 -8.025 5.756 -1.742 1.00 0.58 H new ATOM 0 HD1 PHE A 18 -10.853 4.161 -1.581 1.00 1.77 H new ATOM 0 HD2 PHE A 18 -9.553 8.004 -3.026 1.00 1.89 H new ATOM 0 HE1 PHE A 18 -12.757 4.213 -3.173 1.00 1.97 H new ATOM 0 HE2 PHE A 18 -11.460 8.054 -4.614 1.00 2.06 H new ATOM 0 HZ PHE A 18 -13.067 6.159 -4.687 1.00 1.39 H new ATOM 275 N GLY A 19 -7.246 3.666 -0.193 1.00 0.41 N ATOM 276 CA GLY A 19 -6.672 2.327 -0.206 1.00 0.43 C ATOM 277 C GLY A 19 -7.222 1.499 0.955 1.00 0.38 C ATOM 278 O GLY A 19 -7.659 0.364 0.778 1.00 0.40 O ATOM 0 H GLY A 19 -6.561 4.417 -0.278 1.00 0.41 H new ATOM 0 HA2 GLY A 19 -6.901 1.836 -1.152 1.00 0.43 H new ATOM 0 HA3 GLY A 19 -5.586 2.389 -0.134 1.00 0.43 H new ATOM 282 N HIS A 20 -7.247 2.088 2.151 1.00 0.36 N ATOM 283 CA HIS A 20 -7.752 1.419 3.335 1.00 0.35 C ATOM 284 C HIS A 20 -9.239 1.084 3.207 1.00 0.36 C ATOM 285 O HIS A 20 -9.666 0.009 3.613 1.00 0.40 O ATOM 286 CB HIS A 20 -7.465 2.300 4.561 1.00 0.48 C ATOM 287 CG HIS A 20 -7.330 1.541 5.852 1.00 0.54 C ATOM 288 ND1 HIS A 20 -8.232 0.646 6.352 1.00 0.51 N flip ATOM 289 CD2 HIS A 20 -6.288 1.661 6.751 1.00 1.64 C flip ATOM 290 CE1 HIS A 20 -7.744 0.232 7.575 1.00 0.85 C flip ATOM 291 NE2 HIS A 20 -6.573 0.867 7.799 1.00 1.80 N flip ATOM 0 H HIS A 20 -6.918 3.039 2.319 1.00 0.36 H new ATOM 0 HA HIS A 20 -7.240 0.464 3.455 1.00 0.35 H new ATOM 0 HB2 HIS A 20 -6.546 2.859 4.384 1.00 0.48 H new ATOM 0 HB3 HIS A 20 -8.268 3.030 4.665 1.00 0.48 H new ATOM 0 HD1 HIS A 20 -9.098 0.342 5.908 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -5.409 2.277 6.634 1.00 1.64 H new ATOM 0 HE1 HIS A 20 -8.217 -0.477 8.238 1.00 0.85 H new ATOM 300 N ALA A 21 -10.050 1.996 2.677 1.00 0.43 N ATOM 301 CA ALA A 21 -11.475 1.772 2.515 1.00 0.53 C ATOM 302 C ALA A 21 -11.715 0.649 1.508 1.00 0.55 C ATOM 303 O ALA A 21 -12.690 -0.088 1.616 1.00 0.65 O ATOM 304 CB ALA A 21 -12.157 3.073 2.084 1.00 0.65 C ATOM 0 H ALA A 21 -9.734 2.909 2.350 1.00 0.43 H new ATOM 0 HA ALA A 21 -11.910 1.464 3.466 1.00 0.53 H new ATOM 0 HB1 ALA A 21 -13.227 2.901 1.963 1.00 0.65 H new ATOM 0 HB2 ALA A 21 -11.996 3.837 2.844 1.00 0.65 H new ATOM 0 HB3 ALA A 21 -11.735 3.409 1.137 1.00 0.65 H new ATOM 310 N VAL A 22 -10.825 0.482 0.530 1.00 0.54 N ATOM 311 CA VAL A 22 -10.970 -0.626 -0.407 1.00 0.65 C ATOM 312 C VAL A 22 -10.684 -1.943 0.309 1.00 0.59 C ATOM 313 O VAL A 22 -11.411 -2.921 0.127 1.00 0.68 O ATOM 314 CB VAL A 22 -10.098 -0.390 -1.654 1.00 0.75 C ATOM 315 CG1 VAL A 22 -10.115 -1.587 -2.611 1.00 0.88 C ATOM 316 CG2 VAL A 22 -10.614 0.831 -2.427 1.00 0.86 C ATOM 0 H VAL A 22 -10.017 1.083 0.369 1.00 0.54 H new ATOM 0 HA VAL A 22 -11.996 -0.686 -0.770 1.00 0.65 H new ATOM 0 HB VAL A 22 -9.079 -0.235 -1.299 1.00 0.75 H new ATOM 0 HG11 VAL A 22 -9.485 -1.372 -3.474 1.00 0.88 H new ATOM 0 HG12 VAL A 22 -9.735 -2.470 -2.096 1.00 0.88 H new ATOM 0 HG13 VAL A 22 -11.136 -1.772 -2.944 1.00 0.88 H new ATOM 0 HG21 VAL A 22 -9.993 0.993 -3.308 1.00 0.86 H new ATOM 0 HG22 VAL A 22 -11.645 0.657 -2.736 1.00 0.86 H new ATOM 0 HG23 VAL A 22 -10.571 1.712 -1.786 1.00 0.86 H new ATOM 326 N ASP A 23 -9.674 -1.950 1.180 1.00 0.50 N ATOM 327 CA ASP A 23 -9.398 -3.089 2.047 1.00 0.51 C ATOM 328 C ASP A 23 -10.575 -3.412 2.959 1.00 0.49 C ATOM 329 O ASP A 23 -10.690 -4.539 3.439 1.00 0.54 O ATOM 330 CB ASP A 23 -8.146 -2.831 2.901 1.00 0.52 C ATOM 331 CG ASP A 23 -6.898 -3.536 2.387 1.00 1.23 C ATOM 332 OD1 ASP A 23 -6.961 -4.121 1.279 1.00 2.50 O ATOM 333 OD2 ASP A 23 -5.889 -3.434 3.117 1.00 1.93 O ATOM 0 H ASP A 23 -9.029 -1.169 1.302 1.00 0.50 H new ATOM 0 HA ASP A 23 -9.226 -3.946 1.396 1.00 0.51 H new ATOM 0 HB2 ASP A 23 -7.957 -1.758 2.938 1.00 0.52 H new ATOM 0 HB3 ASP A 23 -8.341 -3.156 3.923 1.00 0.52 H new ATOM 692 N ASP A 46 3.639 -11.904 4.577 1.00 1.02 N ATOM 693 CA ASP A 46 5.061 -11.902 4.224 1.00 0.71 C ATOM 694 C ASP A 46 5.464 -10.578 3.583 1.00 0.63 C ATOM 695 O ASP A 46 6.494 -9.990 3.911 1.00 0.63 O ATOM 696 CB ASP A 46 5.352 -13.051 3.257 1.00 0.77 C ATOM 697 CG ASP A 46 6.774 -12.934 2.709 1.00 1.30 C ATOM 698 OD1 ASP A 46 7.699 -13.397 3.401 1.00 2.29 O ATOM 699 OD2 ASP A 46 6.919 -12.340 1.614 1.00 2.37 O ATOM 0 HA ASP A 46 5.642 -12.032 5.137 1.00 0.71 H new ATOM 0 HB2 ASP A 46 5.229 -14.006 3.768 1.00 0.77 H new ATOM 0 HB3 ASP A 46 4.636 -13.035 2.436 1.00 0.77 H new ATOM 704 N ILE A 47 4.615 -10.105 2.672 1.00 0.61 N ATOM 705 CA ILE A 47 4.773 -8.839 1.977 1.00 0.55 C ATOM 706 C ILE A 47 5.027 -7.741 3.011 1.00 0.49 C ATOM 707 O ILE A 47 6.006 -7.009 2.920 1.00 0.51 O ATOM 708 CB ILE A 47 3.515 -8.587 1.122 1.00 0.54 C ATOM 709 CG1 ILE A 47 3.299 -9.656 0.039 1.00 0.61 C ATOM 710 CG2 ILE A 47 3.506 -7.201 0.483 1.00 0.53 C ATOM 711 CD1 ILE A 47 4.108 -9.366 -1.214 1.00 0.62 C ATOM 0 H ILE A 47 3.775 -10.611 2.392 1.00 0.61 H new ATOM 0 HA ILE A 47 5.628 -8.850 1.301 1.00 0.55 H new ATOM 0 HB ILE A 47 2.686 -8.648 1.827 1.00 0.54 H new ATOM 0 HG12 ILE A 47 3.578 -10.633 0.433 1.00 0.61 H new ATOM 0 HG13 ILE A 47 2.240 -9.706 -0.216 1.00 0.61 H new ATOM 0 HG21 ILE A 47 2.598 -7.078 -0.107 1.00 0.53 H new ATOM 0 HG22 ILE A 47 3.537 -6.440 1.263 1.00 0.53 H new ATOM 0 HG23 ILE A 47 4.377 -7.093 -0.164 1.00 0.53 H new ATOM 0 HD11 ILE A 47 3.926 -10.146 -1.953 1.00 0.62 H new ATOM 0 HD12 ILE A 47 3.811 -8.401 -1.624 1.00 0.62 H new ATOM 0 HD13 ILE A 47 5.169 -9.343 -0.965 1.00 0.62 H new ATOM 723 N PHE A 48 4.157 -7.644 4.014 1.00 0.47 N ATOM 724 CA PHE A 48 4.295 -6.693 5.103 1.00 0.44 C ATOM 725 C PHE A 48 5.490 -7.010 5.990 1.00 0.50 C ATOM 726 O PHE A 48 6.087 -6.091 6.535 1.00 0.50 O ATOM 727 CB PHE A 48 2.994 -6.699 5.908 1.00 0.51 C ATOM 728 CG PHE A 48 3.057 -5.959 7.228 1.00 0.51 C ATOM 729 CD1 PHE A 48 3.476 -4.622 7.261 1.00 0.41 C ATOM 730 CD2 PHE A 48 2.710 -6.608 8.426 1.00 0.71 C ATOM 731 CE1 PHE A 48 3.558 -3.940 8.482 1.00 0.52 C ATOM 732 CE2 PHE A 48 2.750 -5.911 9.649 1.00 0.78 C ATOM 733 CZ PHE A 48 3.186 -4.576 9.676 1.00 0.69 C ATOM 0 H PHE A 48 3.328 -8.233 4.090 1.00 0.47 H new ATOM 0 HA PHE A 48 4.478 -5.700 4.692 1.00 0.44 H new ATOM 0 HB2 PHE A 48 2.205 -6.259 5.299 1.00 0.51 H new ATOM 0 HB3 PHE A 48 2.708 -7.733 6.101 1.00 0.51 H new ATOM 0 HD1 PHE A 48 3.736 -4.116 6.343 1.00 0.41 H new ATOM 0 HD2 PHE A 48 2.411 -7.646 8.408 1.00 0.71 H new ATOM 0 HE1 PHE A 48 3.910 -2.919 8.504 1.00 0.52 H new ATOM 0 HE2 PHE A 48 2.447 -6.401 10.562 1.00 0.78 H new ATOM 0 HZ PHE A 48 3.235 -4.041 10.613 1.00 0.69 H new ATOM 743 N LYS A 49 5.847 -8.278 6.196 1.00 0.60 N ATOM 744 CA LYS A 49 6.915 -8.569 7.143 1.00 0.70 C ATOM 745 C LYS A 49 8.201 -7.921 6.660 1.00 0.64 C ATOM 746 O LYS A 49 8.886 -7.260 7.435 1.00 0.70 O ATOM 747 CB LYS A 49 7.130 -10.083 7.338 1.00 0.81 C ATOM 748 CG LYS A 49 6.610 -10.650 8.666 1.00 0.86 C ATOM 749 CD LYS A 49 5.088 -10.828 8.714 1.00 1.83 C ATOM 750 CE LYS A 49 4.330 -9.501 8.780 1.00 1.83 C ATOM 751 NZ LYS A 49 4.596 -8.762 10.033 1.00 1.82 N ATOM 0 H LYS A 49 5.430 -9.089 5.739 1.00 0.60 H new ATOM 0 HA LYS A 49 6.624 -8.160 8.111 1.00 0.70 H new ATOM 0 HB2 LYS A 49 6.642 -10.612 6.519 1.00 0.81 H new ATOM 0 HB3 LYS A 49 8.197 -10.295 7.263 1.00 0.81 H new ATOM 0 HG2 LYS A 49 7.084 -11.614 8.848 1.00 0.86 H new ATOM 0 HG3 LYS A 49 6.914 -9.987 9.476 1.00 0.86 H new ATOM 0 HD2 LYS A 49 4.765 -11.381 7.832 1.00 1.83 H new ATOM 0 HD3 LYS A 49 4.826 -11.433 9.582 1.00 1.83 H new ATOM 0 HE2 LYS A 49 4.613 -8.881 7.929 1.00 1.83 H new ATOM 0 HE3 LYS A 49 3.260 -9.692 8.694 1.00 1.83 H new ATOM 0 HZ1 LYS A 49 3.985 -7.922 10.077 1.00 1.82 H new ATOM 0 HZ2 LYS A 49 4.398 -9.377 10.848 1.00 1.82 H new ATOM 0 HZ3 LYS A 49 5.593 -8.466 10.057 1.00 1.82 H new ATOM 765 N GLU A 50 8.522 -8.141 5.391 1.00 0.58 N ATOM 766 CA GLU A 50 9.736 -7.613 4.805 1.00 0.57 C ATOM 767 C GLU A 50 9.517 -6.144 4.439 1.00 0.53 C ATOM 768 O GLU A 50 10.133 -5.233 4.991 1.00 0.63 O ATOM 769 CB GLU A 50 10.078 -8.442 3.555 1.00 0.60 C ATOM 770 CG GLU A 50 10.464 -9.890 3.879 1.00 2.10 C ATOM 771 CD GLU A 50 11.890 -9.980 4.418 1.00 1.97 C ATOM 772 OE1 GLU A 50 12.076 -9.632 5.605 1.00 2.64 O ATOM 773 OE2 GLU A 50 12.771 -10.381 3.626 1.00 2.79 O ATOM 0 H GLU A 50 7.949 -8.687 4.748 1.00 0.58 H new ATOM 0 HA GLU A 50 10.564 -7.675 5.511 1.00 0.57 H new ATOM 0 HB2 GLU A 50 9.221 -8.443 2.882 1.00 0.60 H new ATOM 0 HB3 GLU A 50 10.900 -7.964 3.023 1.00 0.60 H new ATOM 0 HG2 GLU A 50 9.769 -10.297 4.614 1.00 2.10 H new ATOM 0 HG3 GLU A 50 10.374 -10.502 2.981 1.00 2.10 H new ATOM 780 N GLU A 51 8.630 -5.913 3.472 1.00 0.42 N ATOM 781 CA GLU A 51 8.519 -4.641 2.772 1.00 0.37 C ATOM 782 C GLU A 51 7.872 -3.590 3.666 1.00 0.34 C ATOM 783 O GLU A 51 8.085 -2.388 3.481 1.00 0.35 O ATOM 784 CB GLU A 51 7.713 -4.822 1.482 1.00 0.32 C ATOM 785 CG GLU A 51 8.204 -5.997 0.618 1.00 0.59 C ATOM 786 CD GLU A 51 9.554 -5.743 -0.043 1.00 1.16 C ATOM 787 OE1 GLU A 51 10.239 -4.784 0.372 1.00 2.57 O ATOM 788 OE2 GLU A 51 9.860 -6.513 -0.981 1.00 2.09 O ATOM 0 H GLU A 51 7.962 -6.614 3.151 1.00 0.42 H new ATOM 0 HA GLU A 51 9.520 -4.295 2.514 1.00 0.37 H new ATOM 0 HB2 GLU A 51 6.665 -4.980 1.736 1.00 0.32 H new ATOM 0 HB3 GLU A 51 7.765 -3.904 0.897 1.00 0.32 H new ATOM 0 HG2 GLU A 51 8.275 -6.890 1.239 1.00 0.59 H new ATOM 0 HG3 GLU A 51 7.463 -6.204 -0.154 1.00 0.59 H new ATOM 795 N GLY A 52 7.133 -4.035 4.688 1.00 0.35 N ATOM 796 CA GLY A 52 6.625 -3.223 5.771 1.00 0.35 C ATOM 797 C GLY A 52 7.720 -2.692 6.700 1.00 0.29 C ATOM 798 O GLY A 52 7.528 -2.582 7.908 1.00 0.32 O ATOM 0 H GLY A 52 6.867 -5.016 4.776 1.00 0.35 H new ATOM 0 HA2 GLY A 52 6.072 -2.381 5.355 1.00 0.35 H new ATOM 0 HA3 GLY A 52 5.917 -3.811 6.355 1.00 0.35 H new ATOM 802 N SER A 53 8.878 -2.320 6.160 1.00 0.27 N ATOM 803 CA SER A 53 9.842 -1.495 6.853 1.00 0.32 C ATOM 804 C SER A 53 10.622 -0.627 5.868 1.00 0.31 C ATOM 805 O SER A 53 11.728 -0.193 6.177 1.00 0.45 O ATOM 806 CB SER A 53 10.756 -2.416 7.667 1.00 0.45 C ATOM 807 OG SER A 53 11.377 -3.387 6.844 1.00 2.04 O ATOM 0 H SER A 53 9.168 -2.590 5.220 1.00 0.27 H new ATOM 0 HA SER A 53 9.338 -0.805 7.530 1.00 0.32 H new ATOM 0 HB2 SER A 53 11.519 -1.822 8.170 1.00 0.45 H new ATOM 0 HB3 SER A 53 10.175 -2.913 8.444 1.00 0.45 H new ATOM 0 HG SER A 53 10.692 -3.957 6.436 1.00 2.04 H new ATOM 813 N ASN A 54 10.057 -0.363 4.684 1.00 0.28 N ATOM 814 CA ASN A 54 10.852 0.165 3.586 1.00 0.32 C ATOM 815 C ASN A 54 10.166 1.296 2.843 1.00 0.35 C ATOM 816 O ASN A 54 10.808 2.272 2.467 1.00 0.49 O ATOM 817 CB ASN A 54 11.210 -0.984 2.635 1.00 0.38 C ATOM 818 CG ASN A 54 12.540 -0.705 1.961 1.00 0.54 C ATOM 819 OD1 ASN A 54 12.665 0.231 1.184 1.00 1.21 O ATOM 820 ND2 ASN A 54 13.563 -1.490 2.266 1.00 1.56 N ATOM 0 H ASN A 54 9.070 -0.505 4.470 1.00 0.28 H new ATOM 0 HA ASN A 54 11.759 0.599 4.007 1.00 0.32 H new ATOM 0 HB2 ASN A 54 11.263 -1.922 3.188 1.00 0.38 H new ATOM 0 HB3 ASN A 54 10.430 -1.101 1.883 1.00 0.38 H new ATOM 0 HD21 ASN A 54 14.479 -1.319 1.850 1.00 1.56 H new ATOM 0 HD22 ASN A 54 13.435 -2.265 2.917 1.00 1.56 H new ATOM 827 N LEU A 55 8.857 1.179 2.629 1.00 0.26 N ATOM 828 CA LEU A 55 8.139 2.212 1.894 1.00 0.27 C ATOM 829 C LEU A 55 8.111 3.512 2.691 1.00 0.31 C ATOM 830 O LEU A 55 8.171 4.604 2.129 1.00 0.36 O ATOM 831 CB LEU A 55 6.710 1.755 1.590 1.00 0.24 C ATOM 832 CG LEU A 55 6.614 0.396 0.886 1.00 0.25 C ATOM 833 CD1 LEU A 55 5.192 0.224 0.344 1.00 0.31 C ATOM 834 CD2 LEU A 55 7.660 0.258 -0.226 1.00 0.31 C ATOM 0 H LEU A 55 8.284 0.397 2.947 1.00 0.26 H new ATOM 0 HA LEU A 55 8.660 2.388 0.953 1.00 0.27 H new ATOM 0 HB2 LEU A 55 6.151 1.706 2.524 1.00 0.24 H new ATOM 0 HB3 LEU A 55 6.226 2.508 0.968 1.00 0.24 H new ATOM 0 HG LEU A 55 6.827 -0.396 1.604 1.00 0.25 H new ATOM 0 HD11 LEU A 55 5.109 -0.739 -0.160 1.00 0.31 H new ATOM 0 HD12 LEU A 55 4.481 0.265 1.169 1.00 0.31 H new ATOM 0 HD13 LEU A 55 4.973 1.024 -0.364 1.00 0.31 H new ATOM 0 HD21 LEU A 55 7.560 -0.718 -0.701 1.00 0.31 H new ATOM 0 HD22 LEU A 55 7.506 1.040 -0.969 1.00 0.31 H new ATOM 0 HD23 LEU A 55 8.659 0.353 0.200 1.00 0.31 H new ATOM 846 N THR A 56 7.984 3.384 4.010 1.00 0.32 N ATOM 847 CA THR A 56 7.905 4.484 4.962 1.00 0.37 C ATOM 848 C THR A 56 7.736 3.879 6.356 1.00 0.37 C ATOM 849 O THR A 56 7.476 2.682 6.490 1.00 0.35 O ATOM 850 CB THR A 56 6.796 5.495 4.588 1.00 0.40 C ATOM 851 OG1 THR A 56 6.509 6.366 5.668 1.00 0.49 O ATOM 852 CG2 THR A 56 5.482 4.847 4.165 1.00 0.35 C ATOM 0 H THR A 56 7.931 2.471 4.461 1.00 0.32 H new ATOM 0 HA THR A 56 8.822 5.073 4.943 1.00 0.37 H new ATOM 0 HB THR A 56 7.203 6.039 3.736 1.00 0.40 H new ATOM 0 HG1 THR A 56 5.806 6.995 5.403 1.00 0.49 H new ATOM 0 HG21 THR A 56 4.756 5.622 3.919 1.00 0.35 H new ATOM 0 HG22 THR A 56 5.651 4.218 3.291 1.00 0.35 H new ATOM 0 HG23 THR A 56 5.098 4.237 4.982 1.00 0.35 H new ATOM 860 N SER A 57 7.840 4.699 7.404 1.00 0.43 N ATOM 861 CA SER A 57 7.497 4.304 8.760 1.00 0.46 C ATOM 862 C SER A 57 6.047 3.831 8.830 1.00 0.48 C ATOM 863 O SER A 57 5.743 2.895 9.565 1.00 0.49 O ATOM 864 CB SER A 57 7.721 5.485 9.704 1.00 0.51 C ATOM 865 OG SER A 57 8.996 6.042 9.459 1.00 0.92 O ATOM 0 H SER A 57 8.168 5.662 7.328 1.00 0.43 H new ATOM 0 HA SER A 57 8.137 3.475 9.064 1.00 0.46 H new ATOM 0 HB2 SER A 57 6.947 6.238 9.553 1.00 0.51 H new ATOM 0 HB3 SER A 57 7.648 5.156 10.741 1.00 0.51 H new ATOM 0 HG SER A 57 9.143 6.801 10.061 1.00 0.92 H new ATOM 871 N TYR A 58 5.150 4.446 8.048 1.00 0.50 N ATOM 872 CA TYR A 58 3.769 3.981 7.945 1.00 0.55 C ATOM 873 C TYR A 58 3.729 2.535 7.459 1.00 0.62 C ATOM 874 O TYR A 58 2.889 1.758 7.902 1.00 0.98 O ATOM 875 CB TYR A 58 2.944 4.884 7.010 1.00 0.67 C ATOM 876 CG TYR A 58 1.887 5.722 7.700 1.00 0.72 C ATOM 877 CD1 TYR A 58 1.084 5.152 8.708 1.00 0.71 C ATOM 878 CD2 TYR A 58 1.673 7.059 7.314 1.00 0.85 C ATOM 879 CE1 TYR A 58 0.117 5.922 9.366 1.00 0.83 C ATOM 880 CE2 TYR A 58 0.671 7.824 7.939 1.00 0.99 C ATOM 881 CZ TYR A 58 -0.112 7.258 8.970 1.00 0.99 C ATOM 882 OH TYR A 58 -1.091 7.991 9.564 1.00 1.17 O ATOM 0 H TYR A 58 5.360 5.266 7.479 1.00 0.50 H new ATOM 0 HA TYR A 58 3.324 4.031 8.939 1.00 0.55 H new ATOM 0 HB2 TYR A 58 3.624 5.549 6.478 1.00 0.67 H new ATOM 0 HB3 TYR A 58 2.459 4.259 6.260 1.00 0.67 H new ATOM 0 HD1 TYR A 58 1.215 4.114 8.975 1.00 0.71 H new ATOM 0 HD2 TYR A 58 2.280 7.499 6.536 1.00 0.85 H new ATOM 0 HE1 TYR A 58 -0.454 5.494 10.177 1.00 0.83 H new ATOM 0 HE2 TYR A 58 0.500 8.845 7.630 1.00 0.99 H new ATOM 0 HH TYR A 58 -1.111 8.889 9.172 1.00 1.17 H new ATOM 892 N GLY A 59 4.662 2.141 6.600 1.00 0.47 N ATOM 893 CA GLY A 59 4.729 0.784 6.106 1.00 0.49 C ATOM 894 C GLY A 59 5.017 -0.210 7.222 1.00 0.47 C ATOM 895 O GLY A 59 4.796 -1.395 7.033 1.00 0.54 O ATOM 0 H GLY A 59 5.388 2.756 6.232 1.00 0.47 H new ATOM 0 HA2 GLY A 59 3.786 0.526 5.624 1.00 0.49 H new ATOM 0 HA3 GLY A 59 5.506 0.712 5.345 1.00 0.49 H new ATOM 899 N ARG A 60 5.491 0.238 8.386 1.00 0.45 N ATOM 900 CA ARG A 60 5.770 -0.647 9.509 1.00 0.49 C ATOM 901 C ARG A 60 4.731 -0.573 10.621 1.00 0.47 C ATOM 902 O ARG A 60 4.806 -1.344 11.575 1.00 0.52 O ATOM 903 CB ARG A 60 7.153 -0.304 10.054 1.00 0.60 C ATOM 904 CG ARG A 60 7.635 -1.344 11.071 1.00 0.77 C ATOM 905 CD ARG A 60 9.154 -1.312 11.191 1.00 1.43 C ATOM 906 NE ARG A 60 9.614 -2.188 12.281 1.00 1.37 N ATOM 907 CZ ARG A 60 9.786 -1.830 13.562 1.00 1.50 C ATOM 908 NH1 ARG A 60 9.584 -0.568 13.944 1.00 2.13 N ATOM 909 NH2 ARG A 60 10.158 -2.739 14.466 1.00 1.64 N ATOM 0 H ARG A 60 5.690 1.221 8.572 1.00 0.45 H new ATOM 0 HA ARG A 60 5.731 -1.672 9.141 1.00 0.49 H new ATOM 0 HB2 ARG A 60 7.864 -0.244 9.230 1.00 0.60 H new ATOM 0 HB3 ARG A 60 7.125 0.679 10.524 1.00 0.60 H new ATOM 0 HG2 ARG A 60 7.184 -1.146 12.043 1.00 0.77 H new ATOM 0 HG3 ARG A 60 7.310 -2.338 10.765 1.00 0.77 H new ATOM 0 HD2 ARG A 60 9.604 -1.629 10.250 1.00 1.43 H new ATOM 0 HD3 ARG A 60 9.487 -0.290 11.375 1.00 1.43 H new ATOM 0 HE ARG A 60 9.821 -3.157 12.040 1.00 1.37 H new ATOM 0 HH11 ARG A 60 9.297 0.132 13.260 1.00 2.13 H new ATOM 0 HH12 ARG A 60 9.717 -0.303 14.920 1.00 2.13 H new ATOM 0 HH21 ARG A 60 10.312 -3.707 14.183 1.00 1.64 H new ATOM 0 HH22 ARG A 60 10.289 -2.466 15.440 1.00 1.64 H new ATOM 923 N THR A 61 3.809 0.383 10.541 1.00 0.46 N ATOM 924 CA THR A 61 2.696 0.474 11.490 1.00 0.47 C ATOM 925 C THR A 61 1.733 -0.715 11.311 1.00 0.52 C ATOM 926 O THR A 61 2.155 -1.855 11.139 1.00 0.84 O ATOM 927 CB THR A 61 1.978 1.833 11.392 1.00 0.49 C ATOM 928 OG1 THR A 61 1.316 1.989 10.168 1.00 0.98 O ATOM 929 CG2 THR A 61 2.880 3.032 11.617 1.00 0.78 C ATOM 0 H THR A 61 3.809 1.110 9.826 1.00 0.46 H new ATOM 0 HA THR A 61 3.101 0.415 12.500 1.00 0.47 H new ATOM 0 HB THR A 61 1.254 1.809 12.207 1.00 0.49 H new ATOM 0 HG1 THR A 61 1.958 1.891 9.434 1.00 0.98 H new ATOM 0 HG21 THR A 61 2.296 3.948 11.531 1.00 0.78 H new ATOM 0 HG22 THR A 61 3.320 2.975 12.613 1.00 0.78 H new ATOM 0 HG23 THR A 61 3.673 3.036 10.870 1.00 0.78 H new ATOM 937 N ASN A 62 0.418 -0.491 11.376 1.00 0.47 N ATOM 938 CA ASN A 62 -0.521 -1.582 11.179 1.00 0.49 C ATOM 939 C ASN A 62 -0.396 -2.082 9.742 1.00 0.42 C ATOM 940 O ASN A 62 -0.129 -1.288 8.840 1.00 0.39 O ATOM 941 CB ASN A 62 -1.958 -1.115 11.476 1.00 0.58 C ATOM 942 CG ASN A 62 -2.602 -1.950 12.572 1.00 1.00 C ATOM 943 OD1 ASN A 62 -2.345 -3.141 12.680 1.00 1.95 O ATOM 944 ND2 ASN A 62 -3.448 -1.343 13.395 1.00 1.37 N ATOM 0 H ASN A 62 -0.007 0.418 11.560 1.00 0.47 H new ATOM 0 HA ASN A 62 -0.291 -2.397 11.866 1.00 0.49 H new ATOM 0 HB2 ASN A 62 -1.946 -0.067 11.775 1.00 0.58 H new ATOM 0 HB3 ASN A 62 -2.558 -1.180 10.568 1.00 0.58 H new ATOM 0 HD21 ASN A 62 -3.902 -1.871 14.140 1.00 1.37 H new ATOM 0 HD22 ASN A 62 -3.644 -0.348 13.282 1.00 1.37 H new ATOM 951 N GLU A 63 -0.646 -3.371 9.497 1.00 0.46 N ATOM 952 CA GLU A 63 -0.555 -3.908 8.140 1.00 0.42 C ATOM 953 C GLU A 63 -1.550 -3.194 7.219 1.00 0.40 C ATOM 954 O GLU A 63 -1.261 -2.929 6.059 1.00 0.39 O ATOM 955 CB GLU A 63 -0.738 -5.432 8.152 1.00 0.48 C ATOM 956 CG GLU A 63 -0.281 -6.070 6.827 1.00 0.75 C ATOM 957 CD GLU A 63 -1.381 -6.312 5.792 1.00 2.09 C ATOM 958 OE1 GLU A 63 -2.500 -5.800 5.991 1.00 3.15 O ATOM 959 OE2 GLU A 63 -1.090 -7.050 4.822 1.00 3.05 O ATOM 0 H GLU A 63 -0.909 -4.052 10.210 1.00 0.46 H new ATOM 0 HA GLU A 63 0.440 -3.717 7.739 1.00 0.42 H new ATOM 0 HB2 GLU A 63 -0.170 -5.860 8.978 1.00 0.48 H new ATOM 0 HB3 GLU A 63 -1.787 -5.671 8.329 1.00 0.48 H new ATOM 0 HG2 GLU A 63 0.478 -5.429 6.379 1.00 0.75 H new ATOM 0 HG3 GLU A 63 0.198 -7.023 7.050 1.00 0.75 H new ATOM 966 N ALA A 64 -2.694 -2.788 7.769 1.00 0.44 N ATOM 967 CA ALA A 64 -3.695 -2.009 7.058 1.00 0.46 C ATOM 968 C ALA A 64 -3.194 -0.652 6.583 1.00 0.39 C ATOM 969 O ALA A 64 -3.675 -0.109 5.590 1.00 0.40 O ATOM 970 CB ALA A 64 -4.923 -1.892 7.952 1.00 0.62 C ATOM 0 H ALA A 64 -2.950 -2.996 8.734 1.00 0.44 H new ATOM 0 HA ALA A 64 -3.950 -2.531 6.136 1.00 0.46 H new ATOM 0 HB1 ALA A 64 -5.691 -1.311 7.441 1.00 0.62 H new ATOM 0 HB2 ALA A 64 -5.308 -2.887 8.173 1.00 0.62 H new ATOM 0 HB3 ALA A 64 -4.650 -1.394 8.882 1.00 0.62 H new ATOM 976 N GLU A 65 -2.248 -0.060 7.298 1.00 0.39 N ATOM 977 CA GLU A 65 -1.663 1.202 6.881 1.00 0.35 C ATOM 978 C GLU A 65 -0.597 0.974 5.839 1.00 0.28 C ATOM 979 O GLU A 65 -0.546 1.719 4.872 1.00 0.31 O ATOM 980 CB GLU A 65 -1.084 1.929 8.073 1.00 0.42 C ATOM 981 CG GLU A 65 -2.236 2.152 9.048 1.00 0.58 C ATOM 982 CD GLU A 65 -2.326 3.617 9.461 1.00 0.99 C ATOM 983 OE1 GLU A 65 -2.589 4.435 8.540 1.00 2.52 O ATOM 984 OE2 GLU A 65 -2.156 3.898 10.666 1.00 1.46 O ATOM 0 H GLU A 65 -1.871 -0.435 8.169 1.00 0.39 H new ATOM 0 HA GLU A 65 -2.448 1.818 6.442 1.00 0.35 H new ATOM 0 HB2 GLU A 65 -0.291 1.342 8.537 1.00 0.42 H new ATOM 0 HB3 GLU A 65 -0.643 2.879 7.771 1.00 0.42 H new ATOM 0 HG2 GLU A 65 -3.173 1.842 8.586 1.00 0.58 H new ATOM 0 HG3 GLU A 65 -2.095 1.529 9.931 1.00 0.58 H new ATOM 991 N PHE A 66 0.221 -0.057 6.017 1.00 0.25 N ATOM 992 CA PHE A 66 1.160 -0.534 5.020 1.00 0.23 C ATOM 993 C PHE A 66 0.472 -0.744 3.669 1.00 0.23 C ATOM 994 O PHE A 66 0.963 -0.297 2.635 1.00 0.26 O ATOM 995 CB PHE A 66 1.791 -1.807 5.580 1.00 0.26 C ATOM 996 CG PHE A 66 2.508 -2.632 4.552 1.00 0.27 C ATOM 997 CD1 PHE A 66 3.825 -2.315 4.202 1.00 0.28 C ATOM 998 CD2 PHE A 66 1.846 -3.705 3.931 1.00 0.29 C ATOM 999 CE1 PHE A 66 4.480 -3.047 3.210 1.00 0.31 C ATOM 1000 CE2 PHE A 66 2.518 -4.470 2.969 1.00 0.31 C ATOM 1001 CZ PHE A 66 3.843 -4.145 2.622 1.00 0.31 C ATOM 0 H PHE A 66 0.247 -0.595 6.883 1.00 0.25 H new ATOM 0 HA PHE A 66 1.942 0.200 4.824 1.00 0.23 H new ATOM 0 HB2 PHE A 66 2.493 -1.536 6.369 1.00 0.26 H new ATOM 0 HB3 PHE A 66 1.012 -2.415 6.041 1.00 0.26 H new ATOM 0 HD1 PHE A 66 4.335 -1.504 4.700 1.00 0.28 H new ATOM 0 HD2 PHE A 66 0.825 -3.938 4.194 1.00 0.29 H new ATOM 0 HE1 PHE A 66 5.475 -2.767 2.898 1.00 0.31 H new ATOM 0 HE2 PHE A 66 2.022 -5.305 2.496 1.00 0.31 H new ATOM 0 HZ PHE A 66 4.371 -4.747 1.897 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.678 -1.414 3.656 1.00 0.24 N ATOM 1012 CA PHE A 67 -1.435 -1.607 2.435 1.00 0.24 C ATOM 1013 C PHE A 67 -1.929 -0.251 1.903 1.00 0.23 C ATOM 1014 O PHE A 67 -1.834 0.039 0.712 1.00 0.25 O ATOM 1015 CB PHE A 67 -2.584 -2.593 2.703 1.00 0.29 C ATOM 1016 CG PHE A 67 -3.411 -2.812 1.456 1.00 0.34 C ATOM 1017 CD1 PHE A 67 -4.430 -1.897 1.137 1.00 0.51 C ATOM 1018 CD2 PHE A 67 -3.136 -3.890 0.596 1.00 0.36 C ATOM 1019 CE1 PHE A 67 -5.162 -2.046 -0.054 1.00 0.68 C ATOM 1020 CE2 PHE A 67 -3.885 -4.055 -0.583 1.00 0.45 C ATOM 1021 CZ PHE A 67 -4.889 -3.126 -0.913 1.00 0.62 C ATOM 0 H PHE A 67 -1.102 -1.832 4.484 1.00 0.24 H new ATOM 0 HA PHE A 67 -0.803 -2.039 1.659 1.00 0.24 H new ATOM 0 HB2 PHE A 67 -2.179 -3.545 3.047 1.00 0.29 H new ATOM 0 HB3 PHE A 67 -3.218 -2.209 3.502 1.00 0.29 H new ATOM 0 HD1 PHE A 67 -4.650 -1.079 1.807 1.00 0.51 H new ATOM 0 HD2 PHE A 67 -2.351 -4.590 0.840 1.00 0.36 H new ATOM 0 HE1 PHE A 67 -5.932 -1.333 -0.309 1.00 0.68 H new ATOM 0 HE2 PHE A 67 -3.690 -4.894 -1.234 1.00 0.45 H new ATOM 0 HZ PHE A 67 -5.451 -3.242 -1.828 1.00 0.62 H new ATOM 1031 N ALA A 68 -2.481 0.593 2.775 1.00 0.23 N ATOM 1032 CA ALA A 68 -3.101 1.859 2.401 1.00 0.24 C ATOM 1033 C ALA A 68 -2.120 2.835 1.728 1.00 0.22 C ATOM 1034 O ALA A 68 -2.370 3.344 0.635 1.00 0.26 O ATOM 1035 CB ALA A 68 -3.716 2.452 3.667 1.00 0.26 C ATOM 0 H ALA A 68 -2.509 0.410 3.778 1.00 0.23 H new ATOM 0 HA ALA A 68 -3.868 1.679 1.648 1.00 0.24 H new ATOM 0 HB1 ALA A 68 -4.192 3.403 3.429 1.00 0.26 H new ATOM 0 HB2 ALA A 68 -4.461 1.764 4.066 1.00 0.26 H new ATOM 0 HB3 ALA A 68 -2.935 2.613 4.410 1.00 0.26 H new ATOM 1041 N GLU A 69 -0.999 3.131 2.382 1.00 0.23 N ATOM 1042 CA GLU A 69 0.103 3.892 1.805 1.00 0.24 C ATOM 1043 C GLU A 69 0.621 3.221 0.536 1.00 0.25 C ATOM 1044 O GLU A 69 0.848 3.923 -0.449 1.00 0.25 O ATOM 1045 CB GLU A 69 1.188 4.161 2.859 1.00 0.44 C ATOM 1046 CG GLU A 69 1.866 2.897 3.401 1.00 1.24 C ATOM 1047 CD GLU A 69 3.249 2.628 2.816 1.00 2.59 C ATOM 1048 OE1 GLU A 69 3.497 3.055 1.667 1.00 3.06 O ATOM 1049 OE2 GLU A 69 4.053 2.020 3.555 1.00 3.90 O ATOM 0 H GLU A 69 -0.830 2.843 3.346 1.00 0.23 H new ATOM 0 HA GLU A 69 -0.258 4.872 1.493 1.00 0.24 H new ATOM 0 HB2 GLU A 69 1.949 4.809 2.424 1.00 0.44 H new ATOM 0 HB3 GLU A 69 0.743 4.706 3.691 1.00 0.44 H new ATOM 0 HG2 GLU A 69 1.952 2.981 4.484 1.00 1.24 H new ATOM 0 HG3 GLU A 69 1.225 2.039 3.198 1.00 1.24 H new ATOM 1056 N ALA A 70 0.720 1.889 0.498 1.00 0.27 N ATOM 1057 CA ALA A 70 1.127 1.219 -0.725 1.00 0.31 C ATOM 1058 C ALA A 70 0.197 1.588 -1.882 1.00 0.31 C ATOM 1059 O ALA A 70 0.694 1.859 -2.968 1.00 0.36 O ATOM 1060 CB ALA A 70 1.236 -0.294 -0.529 1.00 0.36 C ATOM 0 H ALA A 70 0.527 1.270 1.286 1.00 0.27 H new ATOM 0 HA ALA A 70 2.126 1.569 -0.986 1.00 0.31 H new ATOM 0 HB1 ALA A 70 1.543 -0.761 -1.465 1.00 0.36 H new ATOM 0 HB2 ALA A 70 1.975 -0.509 0.243 1.00 0.36 H new ATOM 0 HB3 ALA A 70 0.268 -0.692 -0.225 1.00 0.36 H new ATOM 1066 N PHE A 71 -1.127 1.649 -1.682 1.00 0.30 N ATOM 1067 CA PHE A 71 -2.059 2.142 -2.698 1.00 0.36 C ATOM 1068 C PHE A 71 -1.733 3.573 -3.113 1.00 0.33 C ATOM 1069 O PHE A 71 -1.663 3.839 -4.314 1.00 0.37 O ATOM 1070 CB PHE A 71 -3.515 2.014 -2.238 1.00 0.42 C ATOM 1071 CG PHE A 71 -4.492 2.700 -3.174 1.00 1.00 C ATOM 1072 CD1 PHE A 71 -4.878 2.084 -4.379 1.00 2.05 C ATOM 1073 CD2 PHE A 71 -4.966 3.989 -2.869 1.00 2.26 C ATOM 1074 CE1 PHE A 71 -5.737 2.753 -5.268 1.00 2.66 C ATOM 1075 CE2 PHE A 71 -5.827 4.658 -3.755 1.00 3.07 C ATOM 1076 CZ PHE A 71 -6.215 4.039 -4.956 1.00 2.87 C ATOM 0 H PHE A 71 -1.578 1.359 -0.814 1.00 0.30 H new ATOM 0 HA PHE A 71 -1.937 1.511 -3.578 1.00 0.36 H new ATOM 0 HB2 PHE A 71 -3.775 0.958 -2.160 1.00 0.42 H new ATOM 0 HB3 PHE A 71 -3.614 2.441 -1.240 1.00 0.42 H new ATOM 0 HD1 PHE A 71 -4.514 1.096 -4.621 1.00 2.05 H new ATOM 0 HD2 PHE A 71 -4.666 4.467 -1.948 1.00 2.26 H new ATOM 0 HE1 PHE A 71 -6.031 2.279 -6.193 1.00 2.66 H new ATOM 0 HE2 PHE A 71 -6.190 5.646 -3.514 1.00 3.07 H new ATOM 0 HZ PHE A 71 -6.879 4.550 -5.638 1.00 2.87 H new ATOM 1086 N ARG A 72 -1.547 4.503 -2.166 1.00 0.29 N ATOM 1087 CA ARG A 72 -1.178 5.875 -2.522 1.00 0.29 C ATOM 1088 C ARG A 72 -0.025 5.868 -3.529 1.00 0.30 C ATOM 1089 O ARG A 72 -0.152 6.382 -4.639 1.00 0.37 O ATOM 1090 CB ARG A 72 -0.856 6.701 -1.265 1.00 0.30 C ATOM 1091 CG ARG A 72 -0.329 8.092 -1.649 1.00 0.46 C ATOM 1092 CD ARG A 72 -0.324 9.067 -0.467 1.00 0.86 C ATOM 1093 NE ARG A 72 0.941 9.069 0.279 1.00 0.86 N ATOM 1094 CZ ARG A 72 1.181 9.898 1.304 1.00 1.52 C ATOM 1095 NH1 ARG A 72 0.197 10.649 1.801 1.00 2.63 N ATOM 1096 NH2 ARG A 72 2.404 9.979 1.831 1.00 1.87 N ATOM 0 H ARG A 72 -1.644 4.333 -1.165 1.00 0.29 H new ATOM 0 HA ARG A 72 -2.028 6.359 -3.003 1.00 0.29 H new ATOM 0 HB2 ARG A 72 -1.751 6.803 -0.651 1.00 0.30 H new ATOM 0 HB3 ARG A 72 -0.113 6.179 -0.661 1.00 0.30 H new ATOM 0 HG2 ARG A 72 0.684 7.997 -2.041 1.00 0.46 H new ATOM 0 HG3 ARG A 72 -0.944 8.501 -2.450 1.00 0.46 H new ATOM 0 HD2 ARG A 72 -0.523 10.074 -0.835 1.00 0.86 H new ATOM 0 HD3 ARG A 72 -1.137 8.809 0.211 1.00 0.86 H new ATOM 0 HE ARG A 72 1.669 8.410 0.005 1.00 0.86 H new ATOM 0 HH11 ARG A 72 -0.740 10.593 1.401 1.00 2.63 H new ATOM 0 HH12 ARG A 72 0.381 11.280 2.581 1.00 2.63 H new ATOM 0 HH21 ARG A 72 3.161 9.409 1.454 1.00 1.87 H new ATOM 0 HH22 ARG A 72 2.582 10.611 2.611 1.00 1.87 H new ATOM 1110 N LEU A 73 1.080 5.247 -3.138 1.00 0.27 N ATOM 1111 CA LEU A 73 2.307 5.173 -3.910 1.00 0.27 C ATOM 1112 C LEU A 73 2.092 4.411 -5.208 1.00 0.32 C ATOM 1113 O LEU A 73 2.745 4.704 -6.202 1.00 0.45 O ATOM 1114 CB LEU A 73 3.388 4.525 -3.060 1.00 0.27 C ATOM 1115 CG LEU A 73 3.884 5.332 -1.839 1.00 0.25 C ATOM 1116 CD1 LEU A 73 5.231 6.005 -2.127 1.00 0.39 C ATOM 1117 CD2 LEU A 73 2.990 6.449 -1.303 1.00 0.25 C ATOM 0 H LEU A 73 1.146 4.765 -2.242 1.00 0.27 H new ATOM 0 HA LEU A 73 2.624 6.180 -4.183 1.00 0.27 H new ATOM 0 HB2 LEU A 73 3.013 3.565 -2.705 1.00 0.27 H new ATOM 0 HB3 LEU A 73 4.245 4.315 -3.700 1.00 0.27 H new ATOM 0 HG LEU A 73 3.917 4.549 -1.081 1.00 0.25 H new ATOM 0 HD11 LEU A 73 5.553 6.565 -1.249 1.00 0.39 H new ATOM 0 HD12 LEU A 73 5.974 5.244 -2.365 1.00 0.39 H new ATOM 0 HD13 LEU A 73 5.125 6.685 -2.972 1.00 0.39 H new ATOM 0 HD21 LEU A 73 3.472 6.922 -0.447 1.00 0.25 H new ATOM 0 HD22 LEU A 73 2.827 7.191 -2.084 1.00 0.25 H new ATOM 0 HD23 LEU A 73 2.032 6.031 -0.994 1.00 0.25 H new ATOM 1129 N MET A 74 1.169 3.452 -5.227 1.00 0.30 N ATOM 1130 CA MET A 74 0.881 2.659 -6.414 1.00 0.34 C ATOM 1131 C MET A 74 0.440 3.559 -7.563 1.00 0.36 C ATOM 1132 O MET A 74 0.796 3.328 -8.721 1.00 0.42 O ATOM 1133 CB MET A 74 -0.198 1.595 -6.140 1.00 0.48 C ATOM 1134 CG MET A 74 0.008 0.377 -7.045 1.00 0.85 C ATOM 1135 SD MET A 74 -1.381 -0.122 -8.100 1.00 1.56 S ATOM 1136 CE MET A 74 -1.305 1.163 -9.371 1.00 2.50 C ATOM 0 H MET A 74 0.600 3.205 -4.417 1.00 0.30 H new ATOM 0 HA MET A 74 1.800 2.144 -6.692 1.00 0.34 H new ATOM 0 HB2 MET A 74 -0.159 1.289 -5.094 1.00 0.48 H new ATOM 0 HB3 MET A 74 -1.187 2.019 -6.311 1.00 0.48 H new ATOM 0 HG2 MET A 74 0.865 0.576 -7.688 1.00 0.85 H new ATOM 0 HG3 MET A 74 0.273 -0.471 -6.414 1.00 0.85 H new ATOM 0 HE1 MET A 74 -1.975 0.904 -10.191 1.00 2.50 H new ATOM 0 HE2 MET A 74 -1.609 2.118 -8.942 1.00 2.50 H new ATOM 0 HE3 MET A 74 -0.285 1.242 -9.748 1.00 2.50 H new ATOM 1146 N HIS A 75 -0.407 4.547 -7.254 1.00 0.38 N ATOM 1147 CA HIS A 75 -0.958 5.445 -8.258 1.00 0.47 C ATOM 1148 C HIS A 75 -0.201 6.764 -8.382 1.00 0.48 C ATOM 1149 O HIS A 75 -0.632 7.566 -9.211 1.00 0.78 O ATOM 1150 CB HIS A 75 -2.448 5.703 -8.003 1.00 0.54 C ATOM 1151 CG HIS A 75 -2.681 6.744 -6.943 1.00 0.55 C ATOM 1152 ND1 HIS A 75 -2.488 8.105 -7.114 1.00 0.64 N ATOM 1153 CD2 HIS A 75 -2.954 6.497 -5.629 1.00 0.74 C ATOM 1154 CE1 HIS A 75 -2.620 8.686 -5.909 1.00 0.84 C ATOM 1155 NE2 HIS A 75 -2.923 7.732 -5.003 1.00 0.89 N ATOM 0 H HIS A 75 -0.725 4.741 -6.304 1.00 0.38 H new ATOM 0 HA HIS A 75 -0.839 4.933 -9.213 1.00 0.47 H new ATOM 0 HB2 HIS A 75 -2.922 6.022 -8.931 1.00 0.54 H new ATOM 0 HB3 HIS A 75 -2.928 4.771 -7.704 1.00 0.54 H new ATOM 0 HD1 HIS A 75 -2.283 8.580 -7.993 1.00 0.64 H new ATOM 0 HD2 HIS A 75 -3.153 5.539 -5.173 1.00 0.74 H new ATOM 0 HE1 HIS A 75 -2.503 9.739 -5.701 1.00 0.84 H new ATOM 1164 N SER A 76 0.788 7.060 -7.525 1.00 0.51 N ATOM 1165 CA SER A 76 1.449 8.352 -7.450 1.00 0.51 C ATOM 1166 C SER A 76 1.622 8.980 -8.821 1.00 0.48 C ATOM 1167 O SER A 76 2.091 8.377 -9.785 1.00 0.49 O ATOM 1168 CB SER A 76 2.756 8.260 -6.661 1.00 0.58 C ATOM 1169 OG SER A 76 2.425 8.197 -5.293 1.00 1.02 O ATOM 0 H SER A 76 1.152 6.385 -6.853 1.00 0.51 H new ATOM 0 HA SER A 76 0.800 9.029 -6.895 1.00 0.51 H new ATOM 0 HB2 SER A 76 3.322 7.377 -6.959 1.00 0.58 H new ATOM 0 HB3 SER A 76 3.387 9.126 -6.863 1.00 0.58 H new ATOM 0 HG SER A 76 3.055 8.743 -4.778 1.00 1.02 H new ATOM 1175 N THR A 77 1.140 10.211 -8.887 1.00 0.63 N ATOM 1176 CA THR A 77 1.216 11.077 -10.046 1.00 0.75 C ATOM 1177 C THR A 77 2.671 11.150 -10.491 1.00 0.72 C ATOM 1178 O THR A 77 2.984 10.989 -11.670 1.00 0.75 O ATOM 1179 CB THR A 77 0.664 12.447 -9.640 1.00 0.97 C ATOM 1180 OG1 THR A 77 1.183 12.779 -8.365 1.00 1.06 O ATOM 1181 CG2 THR A 77 -0.860 12.392 -9.525 1.00 1.18 C ATOM 0 H THR A 77 0.665 10.650 -8.098 1.00 0.63 H new ATOM 0 HA THR A 77 0.628 10.703 -10.884 1.00 0.75 H new ATOM 0 HB THR A 77 0.949 13.183 -10.392 1.00 0.97 H new ATOM 0 HG1 THR A 77 0.840 13.655 -8.090 1.00 1.06 H new ATOM 0 HG21 THR A 77 -1.239 13.372 -9.236 1.00 1.18 H new ATOM 0 HG22 THR A 77 -1.287 12.107 -10.486 1.00 1.18 H new ATOM 0 HG23 THR A 77 -1.142 11.657 -8.771 1.00 1.18 H new ATOM 1189 N ASP A 78 3.566 11.325 -9.519 1.00 0.68 N ATOM 1190 CA ASP A 78 4.983 11.129 -9.755 1.00 0.66 C ATOM 1191 C ASP A 78 5.234 9.654 -10.065 1.00 0.54 C ATOM 1192 O ASP A 78 5.185 8.788 -9.190 1.00 0.46 O ATOM 1193 CB ASP A 78 5.808 11.604 -8.560 1.00 0.74 C ATOM 1194 CG ASP A 78 7.264 11.193 -8.758 1.00 0.88 C ATOM 1195 OD1 ASP A 78 7.678 11.113 -9.937 1.00 1.52 O ATOM 1196 OD2 ASP A 78 7.921 10.858 -7.749 1.00 2.14 O ATOM 0 H ASP A 78 3.329 11.601 -8.566 1.00 0.68 H new ATOM 0 HA ASP A 78 5.298 11.727 -10.610 1.00 0.66 H new ATOM 0 HB2 ASP A 78 5.734 12.687 -8.460 1.00 0.74 H new ATOM 0 HB3 ASP A 78 5.418 11.171 -7.639 1.00 0.74 H new ATOM 1201 N HIS A 79 5.526 9.363 -11.334 1.00 0.59 N ATOM 1202 CA HIS A 79 5.841 8.009 -11.759 1.00 0.52 C ATOM 1203 C HIS A 79 7.034 7.466 -10.971 1.00 0.47 C ATOM 1204 O HIS A 79 7.093 6.265 -10.715 1.00 0.44 O ATOM 1205 CB HIS A 79 6.071 7.949 -13.280 1.00 0.60 C ATOM 1206 CG HIS A 79 5.492 6.714 -13.933 1.00 2.20 C ATOM 1207 ND1 HIS A 79 4.789 6.689 -15.125 1.00 3.58 N ATOM 1208 CD2 HIS A 79 5.559 5.434 -13.456 1.00 3.76 C ATOM 1209 CE1 HIS A 79 4.436 5.411 -15.364 1.00 5.26 C ATOM 1210 NE2 HIS A 79 4.892 4.630 -14.361 1.00 5.41 N ATOM 0 H HIS A 79 5.549 10.054 -12.084 1.00 0.59 H new ATOM 0 HA HIS A 79 4.988 7.366 -11.543 1.00 0.52 H new ATOM 0 HB2 HIS A 79 5.631 8.833 -13.741 1.00 0.60 H new ATOM 0 HB3 HIS A 79 7.142 7.986 -13.479 1.00 0.60 H new ATOM 0 HD2 HIS A 79 6.042 5.112 -12.545 1.00 3.76 H new ATOM 0 HE1 HIS A 79 3.877 5.066 -16.221 1.00 5.26 H new ATOM 0 HE2 HIS A 79 4.766 3.621 -14.285 1.00 5.41 H new ATOM 1219 N ALA A 80 7.987 8.317 -10.590 1.00 0.52 N ATOM 1220 CA ALA A 80 9.145 7.868 -9.839 1.00 0.54 C ATOM 1221 C ALA A 80 8.725 7.284 -8.500 1.00 0.50 C ATOM 1222 O ALA A 80 9.198 6.213 -8.145 1.00 0.48 O ATOM 1223 CB ALA A 80 10.115 9.015 -9.605 1.00 0.67 C ATOM 0 H ALA A 80 7.974 9.317 -10.791 1.00 0.52 H new ATOM 0 HA ALA A 80 9.641 7.096 -10.427 1.00 0.54 H new ATOM 0 HB1 ALA A 80 10.975 8.655 -9.040 1.00 0.67 H new ATOM 0 HB2 ALA A 80 10.450 9.410 -10.564 1.00 0.67 H new ATOM 0 HB3 ALA A 80 9.616 9.804 -9.042 1.00 0.67 H new ATOM 1229 N GLU A 81 7.856 7.965 -7.748 1.00 0.52 N ATOM 1230 CA GLU A 81 7.351 7.498 -6.463 1.00 0.51 C ATOM 1231 C GLU A 81 6.861 6.064 -6.562 1.00 0.43 C ATOM 1232 O GLU A 81 7.146 5.230 -5.702 1.00 0.43 O ATOM 1233 CB GLU A 81 6.253 8.428 -5.936 1.00 0.56 C ATOM 1234 CG GLU A 81 6.779 9.295 -4.786 1.00 0.78 C ATOM 1235 CD GLU A 81 5.694 10.204 -4.205 1.00 1.45 C ATOM 1236 OE1 GLU A 81 4.502 9.841 -4.338 1.00 2.28 O ATOM 1237 OE2 GLU A 81 6.073 11.225 -3.593 1.00 2.60 O ATOM 0 H GLU A 81 7.480 8.872 -8.024 1.00 0.52 H new ATOM 0 HA GLU A 81 8.173 7.518 -5.747 1.00 0.51 H new ATOM 0 HB2 GLU A 81 5.892 9.066 -6.743 1.00 0.56 H new ATOM 0 HB3 GLU A 81 5.404 7.837 -5.593 1.00 0.56 H new ATOM 0 HG2 GLU A 81 7.172 8.652 -3.999 1.00 0.78 H new ATOM 0 HG3 GLU A 81 7.609 9.905 -5.143 1.00 0.78 H new ATOM 1244 N ARG A 82 6.174 5.761 -7.656 1.00 0.37 N ATOM 1245 CA ARG A 82 5.686 4.409 -7.869 1.00 0.32 C ATOM 1246 C ARG A 82 6.872 3.462 -7.962 1.00 0.31 C ATOM 1247 O ARG A 82 6.902 2.432 -7.299 1.00 0.31 O ATOM 1248 CB ARG A 82 4.886 4.342 -9.161 1.00 0.31 C ATOM 1249 CG ARG A 82 3.667 5.256 -9.099 1.00 0.36 C ATOM 1250 CD ARG A 82 3.211 5.574 -10.510 1.00 0.40 C ATOM 1251 NE ARG A 82 1.892 4.992 -10.783 1.00 0.55 N ATOM 1252 CZ ARG A 82 0.946 5.517 -11.565 1.00 1.58 C ATOM 1253 NH1 ARG A 82 1.049 6.771 -12.001 1.00 2.86 N ATOM 1254 NH2 ARG A 82 -0.102 4.765 -11.904 1.00 1.66 N ATOM 0 H ARG A 82 5.946 6.423 -8.398 1.00 0.37 H new ATOM 0 HA ARG A 82 5.043 4.122 -7.037 1.00 0.32 H new ATOM 0 HB2 ARG A 82 5.519 4.631 -10.000 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.566 3.316 -9.342 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.863 4.773 -8.544 1.00 0.36 H new ATOM 0 HG3 ARG A 82 3.913 6.175 -8.568 1.00 0.36 H new ATOM 0 HD2 ARG A 82 3.171 6.655 -10.648 1.00 0.40 H new ATOM 0 HD3 ARG A 82 3.937 5.189 -11.226 1.00 0.40 H new ATOM 0 HE ARG A 82 1.678 4.102 -10.333 1.00 0.55 H new ATOM 0 HH11 ARG A 82 1.855 7.338 -11.738 1.00 2.86 H new ATOM 0 HH12 ARG A 82 0.322 7.165 -12.598 1.00 2.86 H new ATOM 0 HH21 ARG A 82 -0.171 3.805 -11.566 1.00 1.66 H new ATOM 0 HH22 ARG A 82 -0.834 5.150 -12.501 1.00 1.66 H new ATOM 1268 N LEU A 83 7.852 3.805 -8.803 1.00 0.35 N ATOM 1269 CA LEU A 83 9.076 3.038 -8.941 1.00 0.37 C ATOM 1270 C LEU A 83 9.933 3.030 -7.681 1.00 0.40 C ATOM 1271 O LEU A 83 10.768 2.145 -7.568 1.00 0.44 O ATOM 1272 CB LEU A 83 9.922 3.500 -10.134 1.00 0.43 C ATOM 1273 CG LEU A 83 9.457 2.957 -11.494 1.00 0.45 C ATOM 1274 CD1 LEU A 83 8.945 1.516 -11.444 1.00 0.44 C ATOM 1275 CD2 LEU A 83 8.358 3.818 -12.112 1.00 0.44 C ATOM 0 H LEU A 83 7.811 4.627 -9.406 1.00 0.35 H new ATOM 0 HA LEU A 83 8.741 2.016 -9.120 1.00 0.37 H new ATOM 0 HB2 LEU A 83 9.912 4.589 -10.170 1.00 0.43 H new ATOM 0 HB3 LEU A 83 10.956 3.195 -9.970 1.00 0.43 H new ATOM 0 HG LEU A 83 10.357 2.986 -12.108 1.00 0.45 H new ATOM 0 HD11 LEU A 83 8.635 1.205 -12.442 1.00 0.44 H new ATOM 0 HD12 LEU A 83 9.740 0.860 -11.090 1.00 0.44 H new ATOM 0 HD13 LEU A 83 8.095 1.455 -10.765 1.00 0.44 H new ATOM 0 HD21 LEU A 83 8.061 3.395 -13.072 1.00 0.44 H new ATOM 0 HD22 LEU A 83 7.497 3.843 -11.445 1.00 0.44 H new ATOM 0 HD23 LEU A 83 8.730 4.831 -12.261 1.00 0.44 H new ATOM 1287 N LYS A 84 9.763 3.937 -6.720 1.00 0.40 N ATOM 1288 CA LYS A 84 10.426 3.749 -5.436 1.00 0.43 C ATOM 1289 C LYS A 84 9.762 2.568 -4.747 1.00 0.37 C ATOM 1290 O LYS A 84 10.452 1.657 -4.309 1.00 0.45 O ATOM 1291 CB LYS A 84 10.378 5.020 -4.577 1.00 0.49 C ATOM 1292 CG LYS A 84 11.483 6.015 -4.968 1.00 0.57 C ATOM 1293 CD LYS A 84 10.912 7.396 -5.298 1.00 0.84 C ATOM 1294 CE LYS A 84 12.042 8.405 -5.511 1.00 0.89 C ATOM 1295 NZ LYS A 84 11.587 9.792 -5.263 1.00 1.27 N ATOM 0 H LYS A 84 9.193 4.779 -6.801 1.00 0.40 H new ATOM 0 HA LYS A 84 11.485 3.542 -5.587 1.00 0.43 H new ATOM 0 HB2 LYS A 84 9.404 5.497 -4.687 1.00 0.49 H new ATOM 0 HB3 LYS A 84 10.485 4.753 -3.526 1.00 0.49 H new ATOM 0 HG2 LYS A 84 12.199 6.103 -4.151 1.00 0.57 H new ATOM 0 HG3 LYS A 84 12.029 5.632 -5.830 1.00 0.57 H new ATOM 0 HD2 LYS A 84 10.296 7.336 -6.195 1.00 0.84 H new ATOM 0 HD3 LYS A 84 10.265 7.732 -4.488 1.00 0.84 H new ATOM 0 HE2 LYS A 84 12.872 8.169 -4.845 1.00 0.89 H new ATOM 0 HE3 LYS A 84 12.418 8.321 -6.531 1.00 0.89 H new ATOM 0 HZ1 LYS A 84 12.378 10.450 -5.417 1.00 1.27 H new ATOM 0 HZ2 LYS A 84 10.812 10.025 -5.916 1.00 1.27 H new ATOM 0 HZ3 LYS A 84 11.251 9.877 -4.282 1.00 1.27 H new ATOM 1309 N VAL A 85 8.432 2.540 -4.685 1.00 0.30 N ATOM 1310 CA VAL A 85 7.756 1.388 -4.107 1.00 0.25 C ATOM 1311 C VAL A 85 8.111 0.107 -4.845 1.00 0.23 C ATOM 1312 O VAL A 85 8.350 -0.888 -4.185 1.00 0.45 O ATOM 1313 CB VAL A 85 6.245 1.627 -3.977 1.00 0.29 C ATOM 1314 CG1 VAL A 85 5.419 0.362 -3.719 1.00 0.32 C ATOM 1315 CG2 VAL A 85 6.082 2.513 -2.750 1.00 0.47 C ATOM 0 H VAL A 85 7.817 3.282 -5.019 1.00 0.30 H new ATOM 0 HA VAL A 85 8.121 1.254 -3.089 1.00 0.25 H new ATOM 0 HB VAL A 85 5.888 2.048 -4.917 1.00 0.29 H new ATOM 0 HG11 VAL A 85 4.364 0.626 -3.641 1.00 0.32 H new ATOM 0 HG12 VAL A 85 5.558 -0.338 -4.543 1.00 0.32 H new ATOM 0 HG13 VAL A 85 5.746 -0.103 -2.789 1.00 0.32 H new ATOM 0 HG21 VAL A 85 5.025 2.727 -2.593 1.00 0.47 H new ATOM 0 HG22 VAL A 85 6.482 2.000 -1.875 1.00 0.47 H new ATOM 0 HG23 VAL A 85 6.623 3.447 -2.901 1.00 0.47 H new ATOM 1325 N GLN A 86 8.172 0.070 -6.174 1.00 0.32 N ATOM 1326 CA GLN A 86 8.515 -1.179 -6.843 1.00 0.35 C ATOM 1327 C GLN A 86 9.971 -1.562 -6.611 1.00 0.39 C ATOM 1328 O GLN A 86 10.253 -2.691 -6.231 1.00 0.47 O ATOM 1329 CB GLN A 86 8.265 -1.084 -8.359 1.00 0.41 C ATOM 1330 CG GLN A 86 6.855 -1.549 -8.736 1.00 0.63 C ATOM 1331 CD GLN A 86 6.806 -2.526 -9.911 1.00 1.05 C ATOM 1332 OE1 GLN A 86 7.759 -3.236 -10.205 1.00 1.79 O ATOM 1333 NE2 GLN A 86 5.673 -2.613 -10.592 1.00 1.95 N ATOM 0 H GLN A 86 7.995 0.863 -6.791 1.00 0.32 H new ATOM 0 HA GLN A 86 7.872 -1.947 -6.413 1.00 0.35 H new ATOM 0 HB2 GLN A 86 8.407 -0.054 -8.686 1.00 0.41 H new ATOM 0 HB3 GLN A 86 9.001 -1.691 -8.887 1.00 0.41 H new ATOM 0 HG2 GLN A 86 6.397 -2.021 -7.867 1.00 0.63 H new ATOM 0 HG3 GLN A 86 6.250 -0.675 -8.980 1.00 0.63 H new ATOM 0 HE21 GLN A 86 4.882 -2.019 -10.343 1.00 1.95 H new ATOM 0 HE22 GLN A 86 5.592 -3.274 -11.365 1.00 1.95 H new ATOM 1342 N LYS A 87 10.909 -0.658 -6.886 1.00 0.40 N ATOM 1343 CA LYS A 87 12.331 -0.916 -6.755 1.00 0.49 C ATOM 1344 C LYS A 87 12.636 -1.470 -5.371 1.00 0.52 C ATOM 1345 O LYS A 87 13.324 -2.476 -5.238 1.00 0.60 O ATOM 1346 CB LYS A 87 13.091 0.387 -7.030 1.00 0.55 C ATOM 1347 CG LYS A 87 14.586 0.155 -6.846 1.00 1.01 C ATOM 1348 CD LYS A 87 15.413 1.384 -7.217 1.00 1.01 C ATOM 1349 CE LYS A 87 16.749 0.855 -7.733 1.00 2.05 C ATOM 1350 NZ LYS A 87 17.798 1.895 -7.768 1.00 2.20 N ATOM 0 H LYS A 87 10.694 0.285 -7.210 1.00 0.40 H new ATOM 0 HA LYS A 87 12.652 -1.666 -7.478 1.00 0.49 H new ATOM 0 HB2 LYS A 87 12.888 0.731 -8.044 1.00 0.55 H new ATOM 0 HB3 LYS A 87 12.748 1.170 -6.353 1.00 0.55 H new ATOM 0 HG2 LYS A 87 14.785 -0.114 -5.809 1.00 1.01 H new ATOM 0 HG3 LYS A 87 14.899 -0.690 -7.460 1.00 1.01 H new ATOM 0 HD2 LYS A 87 14.908 1.978 -7.979 1.00 1.01 H new ATOM 0 HD3 LYS A 87 15.558 2.032 -6.352 1.00 1.01 H new ATOM 0 HE2 LYS A 87 17.079 0.033 -7.098 1.00 2.05 H new ATOM 0 HE3 LYS A 87 16.612 0.449 -8.735 1.00 2.05 H new ATOM 0 HZ1 LYS A 87 18.683 1.483 -8.126 1.00 2.20 H new ATOM 0 HZ2 LYS A 87 17.499 2.669 -8.394 1.00 2.20 H new ATOM 0 HZ3 LYS A 87 17.951 2.266 -6.809 1.00 2.20 H new ATOM 1364 N ASN A 88 12.146 -0.777 -4.348 1.00 0.52 N ATOM 1365 CA ASN A 88 12.325 -1.165 -2.963 1.00 0.52 C ATOM 1366 C ASN A 88 11.588 -2.474 -2.700 1.00 0.78 C ATOM 1367 O ASN A 88 12.138 -3.368 -2.069 1.00 1.52 O ATOM 1368 CB ASN A 88 11.794 -0.064 -2.034 1.00 0.47 C ATOM 1369 CG ASN A 88 12.605 1.232 -2.099 1.00 0.42 C ATOM 1370 OD1 ASN A 88 13.214 1.565 -3.113 1.00 0.90 O ATOM 1371 ND2 ASN A 88 12.634 1.994 -1.017 1.00 0.96 N ATOM 0 H ASN A 88 11.607 0.081 -4.465 1.00 0.52 H new ATOM 0 HA ASN A 88 13.387 -1.306 -2.764 1.00 0.52 H new ATOM 0 HB2 ASN A 88 10.758 0.152 -2.294 1.00 0.47 H new ATOM 0 HB3 ASN A 88 11.795 -0.433 -1.008 1.00 0.47 H new ATOM 0 HD21 ASN A 88 13.165 2.865 -1.021 1.00 0.96 H new ATOM 0 HD22 ASN A 88 12.126 1.710 -0.180 1.00 0.96 H new ATOM 1378 N ALA A 89 10.342 -2.559 -3.173 1.00 0.34 N ATOM 1379 CA ALA A 89 9.381 -3.599 -2.847 1.00 0.39 C ATOM 1380 C ALA A 89 8.751 -4.176 -4.117 1.00 0.37 C ATOM 1381 O ALA A 89 7.579 -3.920 -4.421 1.00 0.32 O ATOM 1382 CB ALA A 89 8.280 -3.019 -1.954 1.00 0.43 C ATOM 0 H ALA A 89 9.965 -1.870 -3.823 1.00 0.34 H new ATOM 0 HA ALA A 89 9.904 -4.399 -2.322 1.00 0.39 H new ATOM 0 HB1 ALA A 89 7.560 -3.800 -1.710 1.00 0.43 H new ATOM 0 HB2 ALA A 89 8.722 -2.634 -1.035 1.00 0.43 H new ATOM 0 HB3 ALA A 89 7.773 -2.210 -2.480 1.00 0.43 H new ATOM 1388 N PRO A 90 9.460 -5.055 -4.835 1.00 0.48 N ATOM 1389 CA PRO A 90 9.003 -5.592 -6.113 1.00 0.58 C ATOM 1390 C PRO A 90 7.889 -6.637 -5.952 1.00 0.72 C ATOM 1391 O PRO A 90 7.585 -7.368 -6.890 1.00 1.51 O ATOM 1392 CB PRO A 90 10.267 -6.177 -6.751 1.00 0.72 C ATOM 1393 CG PRO A 90 11.109 -6.592 -5.544 1.00 0.74 C ATOM 1394 CD PRO A 90 10.812 -5.487 -4.533 1.00 0.60 C ATOM 0 HA PRO A 90 8.546 -4.824 -6.737 1.00 0.58 H new ATOM 0 HB2 PRO A 90 10.037 -7.027 -7.393 1.00 0.72 H new ATOM 0 HB3 PRO A 90 10.783 -5.442 -7.368 1.00 0.72 H new ATOM 0 HG2 PRO A 90 10.821 -7.574 -5.168 1.00 0.74 H new ATOM 0 HG3 PRO A 90 12.170 -6.643 -5.788 1.00 0.74 H new ATOM 0 HD2 PRO A 90 10.889 -5.857 -3.510 1.00 0.60 H new ATOM 0 HD3 PRO A 90 11.520 -4.664 -4.629 1.00 0.60 H new ATOM 1402 N LYS A 91 7.252 -6.701 -4.779 1.00 0.42 N ATOM 1403 CA LYS A 91 6.211 -7.649 -4.430 1.00 0.41 C ATOM 1404 C LYS A 91 5.002 -6.898 -3.873 1.00 0.37 C ATOM 1405 O LYS A 91 3.891 -7.141 -4.329 1.00 0.42 O ATOM 1406 CB LYS A 91 6.787 -8.754 -3.525 1.00 0.45 C ATOM 1407 CG LYS A 91 7.562 -8.225 -2.309 1.00 1.05 C ATOM 1408 CD LYS A 91 8.325 -9.325 -1.548 1.00 1.14 C ATOM 1409 CE LYS A 91 7.652 -9.654 -0.208 1.00 2.17 C ATOM 1410 NZ LYS A 91 8.491 -10.481 0.688 1.00 2.66 N ATOM 0 H LYS A 91 7.465 -6.058 -4.016 1.00 0.42 H new ATOM 0 HA LYS A 91 5.840 -8.177 -5.309 1.00 0.41 H new ATOM 0 HB2 LYS A 91 5.970 -9.386 -3.176 1.00 0.45 H new ATOM 0 HB3 LYS A 91 7.448 -9.386 -4.117 1.00 0.45 H new ATOM 0 HG2 LYS A 91 8.269 -7.465 -2.640 1.00 1.05 H new ATOM 0 HG3 LYS A 91 6.866 -7.737 -1.627 1.00 1.05 H new ATOM 0 HD2 LYS A 91 8.376 -10.225 -2.161 1.00 1.14 H new ATOM 0 HD3 LYS A 91 9.351 -9.002 -1.371 1.00 1.14 H new ATOM 0 HE2 LYS A 91 7.399 -8.724 0.301 1.00 2.17 H new ATOM 0 HE3 LYS A 91 6.715 -10.177 -0.400 1.00 2.17 H new ATOM 0 HZ1 LYS A 91 8.085 -11.436 0.761 1.00 2.66 H new ATOM 0 HZ2 LYS A 91 9.455 -10.543 0.302 1.00 2.66 H new ATOM 0 HZ3 LYS A 91 8.524 -10.046 1.632 1.00 2.66 H new ATOM 1424 N THR A 92 5.185 -5.942 -2.956 1.00 0.32 N ATOM 1425 CA THR A 92 4.089 -5.124 -2.434 1.00 0.31 C ATOM 1426 C THR A 92 3.325 -4.447 -3.564 1.00 0.32 C ATOM 1427 O THR A 92 2.101 -4.535 -3.621 1.00 0.33 O ATOM 1428 CB THR A 92 4.647 -4.088 -1.451 1.00 0.27 C ATOM 1429 OG1 THR A 92 5.628 -4.728 -0.682 1.00 0.29 O ATOM 1430 CG2 THR A 92 3.601 -3.505 -0.500 1.00 0.32 C ATOM 0 H THR A 92 6.096 -5.715 -2.557 1.00 0.32 H new ATOM 0 HA THR A 92 3.386 -5.770 -1.908 1.00 0.31 H new ATOM 0 HB THR A 92 5.033 -3.255 -2.038 1.00 0.27 H new ATOM 0 HG1 THR A 92 5.215 -5.117 0.117 1.00 0.29 H new ATOM 0 HG21 THR A 92 4.075 -2.781 0.163 1.00 0.32 H new ATOM 0 HG22 THR A 92 2.819 -3.011 -1.077 1.00 0.32 H new ATOM 0 HG23 THR A 92 3.162 -4.307 0.094 1.00 0.32 H new ATOM 1438 N PHE A 93 4.033 -3.793 -4.489 1.00 0.35 N ATOM 1439 CA PHE A 93 3.348 -3.121 -5.591 1.00 0.40 C ATOM 1440 C PHE A 93 2.530 -4.111 -6.385 1.00 0.42 C ATOM 1441 O PHE A 93 1.361 -3.880 -6.680 1.00 0.42 O ATOM 1442 CB PHE A 93 4.355 -2.480 -6.537 1.00 0.47 C ATOM 1443 CG PHE A 93 3.770 -1.479 -7.522 1.00 0.59 C ATOM 1444 CD1 PHE A 93 3.103 -1.924 -8.681 1.00 1.68 C ATOM 1445 CD2 PHE A 93 3.934 -0.098 -7.308 1.00 1.61 C ATOM 1446 CE1 PHE A 93 2.610 -0.997 -9.618 1.00 1.84 C ATOM 1447 CE2 PHE A 93 3.448 0.827 -8.247 1.00 1.63 C ATOM 1448 CZ PHE A 93 2.789 0.380 -9.405 1.00 0.99 C ATOM 0 H PHE A 93 5.050 -3.716 -4.498 1.00 0.35 H new ATOM 0 HA PHE A 93 2.701 -2.357 -5.159 1.00 0.40 H new ATOM 0 HB2 PHE A 93 5.119 -1.978 -5.943 1.00 0.47 H new ATOM 0 HB3 PHE A 93 4.855 -3.269 -7.099 1.00 0.47 H new ATOM 0 HD1 PHE A 93 2.969 -2.982 -8.851 1.00 1.68 H new ATOM 0 HD2 PHE A 93 4.436 0.252 -6.418 1.00 1.61 H new ATOM 0 HE1 PHE A 93 2.094 -1.344 -10.501 1.00 1.84 H new ATOM 0 HE2 PHE A 93 3.581 1.885 -8.078 1.00 1.63 H new ATOM 0 HZ PHE A 93 2.421 1.093 -10.129 1.00 0.99 H new ATOM 1458 N GLN A 94 3.190 -5.200 -6.762 1.00 0.48 N ATOM 1459 CA GLN A 94 2.585 -6.226 -7.579 1.00 0.57 C ATOM 1460 C GLN A 94 1.333 -6.775 -6.892 1.00 0.52 C ATOM 1461 O GLN A 94 0.392 -7.188 -7.560 1.00 0.55 O ATOM 1462 CB GLN A 94 3.616 -7.324 -7.869 1.00 0.72 C ATOM 1463 CG GLN A 94 3.305 -7.995 -9.209 1.00 1.23 C ATOM 1464 CD GLN A 94 4.278 -9.132 -9.515 1.00 1.39 C ATOM 1465 OE1 GLN A 94 4.712 -9.854 -8.627 1.00 1.08 O ATOM 1466 NE2 GLN A 94 4.637 -9.321 -10.779 1.00 2.42 N ATOM 0 H GLN A 94 4.159 -5.389 -6.506 1.00 0.48 H new ATOM 0 HA GLN A 94 2.270 -5.805 -8.534 1.00 0.57 H new ATOM 0 HB2 GLN A 94 4.618 -6.896 -7.891 1.00 0.72 H new ATOM 0 HB3 GLN A 94 3.604 -8.066 -7.070 1.00 0.72 H new ATOM 0 HG2 GLN A 94 2.286 -8.383 -9.193 1.00 1.23 H new ATOM 0 HG3 GLN A 94 3.351 -7.253 -10.006 1.00 1.23 H new ATOM 0 HE21 GLN A 94 4.269 -8.713 -11.510 1.00 2.42 H new ATOM 0 HE22 GLN A 94 5.281 -10.075 -11.019 1.00 2.42 H new ATOM 1475 N PHE A 95 1.306 -6.758 -5.556 1.00 0.49 N ATOM 1476 CA PHE A 95 0.205 -7.286 -4.774 1.00 0.52 C ATOM 1477 C PHE A 95 -1.041 -6.440 -5.020 1.00 0.49 C ATOM 1478 O PHE A 95 -2.057 -6.951 -5.480 1.00 0.57 O ATOM 1479 CB PHE A 95 0.598 -7.322 -3.292 1.00 0.56 C ATOM 1480 CG PHE A 95 -0.249 -8.255 -2.461 1.00 0.76 C ATOM 1481 CD1 PHE A 95 -1.529 -7.855 -2.037 1.00 0.72 C ATOM 1482 CD2 PHE A 95 0.240 -9.528 -2.117 1.00 1.19 C ATOM 1483 CE1 PHE A 95 -2.315 -8.729 -1.264 1.00 0.93 C ATOM 1484 CE2 PHE A 95 -0.543 -10.399 -1.340 1.00 1.45 C ATOM 1485 CZ PHE A 95 -1.822 -10.000 -0.916 1.00 1.27 C ATOM 0 H PHE A 95 2.061 -6.371 -4.989 1.00 0.49 H new ATOM 0 HA PHE A 95 -0.022 -8.308 -5.077 1.00 0.52 H new ATOM 0 HB2 PHE A 95 1.642 -7.623 -3.210 1.00 0.56 H new ATOM 0 HB3 PHE A 95 0.523 -6.315 -2.881 1.00 0.56 H new ATOM 0 HD1 PHE A 95 -1.908 -6.879 -2.304 1.00 0.72 H new ATOM 0 HD2 PHE A 95 1.220 -9.837 -2.451 1.00 1.19 H new ATOM 0 HE1 PHE A 95 -3.298 -8.424 -0.937 1.00 0.93 H new ATOM 0 HE2 PHE A 95 -0.163 -11.373 -1.069 1.00 1.45 H new ATOM 0 HZ PHE A 95 -2.427 -10.669 -0.323 1.00 1.27 H new ATOM 1495 N ILE A 96 -0.964 -5.135 -4.740 1.00 0.44 N ATOM 1496 CA ILE A 96 -2.059 -4.213 -5.020 1.00 0.49 C ATOM 1497 C ILE A 96 -2.439 -4.314 -6.496 1.00 0.50 C ATOM 1498 O ILE A 96 -3.621 -4.302 -6.817 1.00 0.59 O ATOM 1499 CB ILE A 96 -1.693 -2.768 -4.621 1.00 0.53 C ATOM 1500 CG1 ILE A 96 -1.692 -2.571 -3.096 1.00 0.71 C ATOM 1501 CG2 ILE A 96 -2.713 -1.756 -5.141 1.00 0.59 C ATOM 1502 CD1 ILE A 96 -0.372 -2.953 -2.449 1.00 0.84 C ATOM 0 H ILE A 96 -0.147 -4.695 -4.317 1.00 0.44 H new ATOM 0 HA ILE A 96 -2.923 -4.491 -4.417 1.00 0.49 H new ATOM 0 HB ILE A 96 -0.704 -2.608 -5.051 1.00 0.53 H new ATOM 0 HG12 ILE A 96 -1.913 -1.528 -2.870 1.00 0.71 H new ATOM 0 HG13 ILE A 96 -2.491 -3.168 -2.658 1.00 0.71 H new ATOM 0 HG21 ILE A 96 -2.417 -0.752 -4.837 1.00 0.59 H new ATOM 0 HG22 ILE A 96 -2.755 -1.808 -6.229 1.00 0.59 H new ATOM 0 HG23 ILE A 96 -3.695 -1.985 -4.728 1.00 0.59 H new ATOM 0 HD11 ILE A 96 -0.434 -2.792 -1.373 1.00 0.84 H new ATOM 0 HD12 ILE A 96 -0.160 -4.004 -2.647 1.00 0.84 H new ATOM 0 HD13 ILE A 96 0.427 -2.338 -2.862 1.00 0.84 H new ATOM 1514 N ASN A 97 -1.454 -4.396 -7.390 1.00 0.46 N ATOM 1515 CA ASN A 97 -1.677 -4.411 -8.828 1.00 0.54 C ATOM 1516 C ASN A 97 -2.523 -5.609 -9.258 1.00 0.62 C ATOM 1517 O ASN A 97 -3.319 -5.488 -10.182 1.00 0.73 O ATOM 1518 CB ASN A 97 -0.329 -4.408 -9.554 1.00 0.58 C ATOM 1519 CG ASN A 97 -0.495 -4.175 -11.048 1.00 0.68 C ATOM 1520 OD1 ASN A 97 -0.251 -5.058 -11.858 1.00 2.29 O ATOM 1521 ND2 ASN A 97 -0.860 -2.963 -11.442 1.00 2.01 N ATOM 0 H ASN A 97 -0.470 -4.454 -7.129 1.00 0.46 H new ATOM 0 HA ASN A 97 -2.235 -3.514 -9.098 1.00 0.54 H new ATOM 0 HB2 ASN A 97 0.309 -3.631 -9.133 1.00 0.58 H new ATOM 0 HB3 ASN A 97 0.176 -5.360 -9.388 1.00 0.58 H new ATOM 0 HD21 ASN A 97 -0.942 -2.753 -12.437 1.00 2.01 H new ATOM 0 HD22 ASN A 97 -1.059 -2.240 -10.750 1.00 2.01 H new ATOM 1528 N ASP A 98 -2.345 -6.759 -8.603 1.00 0.62 N ATOM 1529 CA ASP A 98 -3.161 -7.950 -8.825 1.00 0.73 C ATOM 1530 C ASP A 98 -4.570 -7.739 -8.272 1.00 0.68 C ATOM 1531 O ASP A 98 -5.558 -8.178 -8.852 1.00 0.74 O ATOM 1532 CB ASP A 98 -2.510 -9.137 -8.107 1.00 0.90 C ATOM 1533 CG ASP A 98 -3.083 -10.478 -8.559 1.00 1.05 C ATOM 1534 OD1 ASP A 98 -3.119 -10.697 -9.790 1.00 2.17 O ATOM 1535 OD2 ASP A 98 -3.418 -11.289 -7.667 1.00 1.78 O ATOM 0 H ASP A 98 -1.621 -6.888 -7.896 1.00 0.62 H new ATOM 0 HA ASP A 98 -3.228 -8.145 -9.895 1.00 0.73 H new ATOM 0 HB2 ASP A 98 -1.436 -9.124 -8.291 1.00 0.90 H new ATOM 0 HB3 ASP A 98 -2.651 -9.029 -7.032 1.00 0.90 H new