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 Single : A 16 HIS : no HD1:sc= 0.475 K(o=0.47,f=-3.5!) USER MOD Single : A 20 HIS : no HD1:sc= -2.49! C(o=-2.5!,f=-2.2!) USER MOD Single : A 49 LYS NZ :NH3+ -171:sc= 0.571 (180deg=0.491) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc=-0.000862 K(o=-0.00086,f=-1.3) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.269 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -54:sc= 0.662 USER MOD Single : A 62 ASN : amide:sc= -0.0427 K(o=-0.043,f=-4.4!) USER MOD Single : A 74 MET CE :methyl 179:sc= 0 (180deg=-0.00142) USER MOD Single : A 75 HIS : no HE2:sc= -3.04 K(o=-3,f=-6!) USER MOD Single : A 76 SER OG : rot -146:sc= 0.721 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0317 USER MOD Single : A 79 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= -0.0713 K(o=-0.071,f=-0.81) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.3) USER MOD Single : A 91 LYS NZ :NH3+ 166:sc= -0.0211 (180deg=-0.273) USER MOD Single : A 92 THR OG1 : rot -167:sc= -0.964 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 97 ASN : amide:sc= -0.0704 K(o=-0.07,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.147 11.503 2.074 1.00 0.63 N ATOM 184 CA PHE A 14 -7.393 11.022 1.492 1.00 0.65 C ATOM 185 C PHE A 14 -7.186 9.705 0.752 1.00 0.59 C ATOM 186 O PHE A 14 -7.848 8.717 1.042 1.00 0.65 O ATOM 187 CB PHE A 14 -7.984 12.097 0.567 1.00 0.70 C ATOM 188 CG PHE A 14 -9.235 11.666 -0.171 1.00 0.95 C ATOM 189 CD1 PHE A 14 -10.492 11.779 0.450 1.00 1.59 C ATOM 190 CD2 PHE A 14 -9.149 11.152 -1.479 1.00 2.42 C ATOM 191 CE1 PHE A 14 -11.655 11.382 -0.232 1.00 1.88 C ATOM 192 CE2 PHE A 14 -10.310 10.749 -2.159 1.00 3.12 C ATOM 193 CZ PHE A 14 -11.564 10.866 -1.537 1.00 2.41 C ATOM 0 HA PHE A 14 -8.102 10.828 2.297 1.00 0.65 H new ATOM 0 HB2 PHE A 14 -8.213 12.983 1.159 1.00 0.70 H new ATOM 0 HB3 PHE A 14 -7.228 12.387 -0.162 1.00 0.70 H new ATOM 0 HD1 PHE A 14 -10.564 12.172 1.453 1.00 1.59 H new ATOM 0 HD2 PHE A 14 -8.186 11.067 -1.961 1.00 2.42 H new ATOM 0 HE1 PHE A 14 -12.619 11.473 0.246 1.00 1.88 H new ATOM 0 HE2 PHE A 14 -10.239 10.349 -3.160 1.00 3.12 H new ATOM 0 HZ PHE A 14 -12.458 10.560 -2.061 1.00 2.41 H new ATOM 203 N ILE A 15 -6.268 9.668 -0.212 1.00 0.49 N ATOM 204 CA ILE A 15 -6.007 8.465 -0.988 1.00 0.47 C ATOM 205 C ILE A 15 -5.400 7.343 -0.147 1.00 0.41 C ATOM 206 O ILE A 15 -5.622 6.178 -0.468 1.00 0.41 O ATOM 207 CB ILE A 15 -5.117 8.759 -2.193 1.00 0.43 C ATOM 208 CG1 ILE A 15 -3.731 9.201 -1.710 1.00 0.33 C ATOM 209 CG2 ILE A 15 -5.793 9.754 -3.137 1.00 0.50 C ATOM 210 CD1 ILE A 15 -3.018 10.131 -2.676 1.00 0.41 C ATOM 0 H ILE A 15 -5.690 10.467 -0.473 1.00 0.49 H new ATOM 0 HA ILE A 15 -6.977 8.120 -1.345 1.00 0.47 H new ATOM 0 HB ILE A 15 -4.971 7.854 -2.783 1.00 0.43 H new ATOM 0 HG12 ILE A 15 -3.834 9.701 -0.747 1.00 0.33 H new ATOM 0 HG13 ILE A 15 -3.114 8.318 -1.547 1.00 0.33 H new ATOM 0 HG21 ILE A 15 -5.141 9.949 -3.988 1.00 0.50 H new ATOM 0 HG22 ILE A 15 -6.736 9.337 -3.490 1.00 0.50 H new ATOM 0 HG23 ILE A 15 -5.985 10.687 -2.606 1.00 0.50 H new ATOM 0 HD11 ILE A 15 -2.044 10.402 -2.268 1.00 0.41 H new ATOM 0 HD12 ILE A 15 -2.883 9.627 -3.633 1.00 0.41 H new ATOM 0 HD13 ILE A 15 -3.614 11.032 -2.821 1.00 0.41 H new ATOM 222 N HIS A 16 -4.615 7.651 0.896 1.00 0.39 N ATOM 223 CA HIS A 16 -4.081 6.610 1.770 1.00 0.37 C ATOM 224 C HIS A 16 -5.288 5.883 2.363 1.00 0.43 C ATOM 225 O HIS A 16 -5.465 4.678 2.196 1.00 0.37 O ATOM 226 CB HIS A 16 -3.173 7.227 2.861 1.00 0.44 C ATOM 227 CG HIS A 16 -2.728 6.349 4.022 1.00 0.45 C ATOM 228 ND1 HIS A 16 -1.423 5.979 4.298 1.00 0.62 N ATOM 229 CD2 HIS A 16 -3.481 6.017 5.120 1.00 0.54 C ATOM 230 CE1 HIS A 16 -1.390 5.433 5.532 1.00 0.56 C ATOM 231 NE2 HIS A 16 -2.629 5.442 6.052 1.00 0.55 N ATOM 0 H HIS A 16 -4.342 8.601 1.148 1.00 0.39 H new ATOM 0 HA HIS A 16 -3.452 5.907 1.223 1.00 0.37 H new ATOM 0 HB2 HIS A 16 -2.277 7.606 2.370 1.00 0.44 H new ATOM 0 HB3 HIS A 16 -3.696 8.088 3.278 1.00 0.44 H new ATOM 0 HD2 HIS A 16 -4.543 6.175 5.237 1.00 0.54 H new ATOM 0 HE1 HIS A 16 -0.508 5.050 6.023 1.00 0.56 H new ATOM 0 HE2 HIS A 16 -2.896 5.088 6.971 1.00 0.55 H new ATOM 240 N GLU A 17 -6.151 6.646 3.030 1.00 0.55 N ATOM 241 CA GLU A 17 -7.377 6.164 3.641 1.00 0.60 C ATOM 242 C GLU A 17 -8.233 5.422 2.620 1.00 0.58 C ATOM 243 O GLU A 17 -8.791 4.383 2.944 1.00 0.58 O ATOM 244 CB GLU A 17 -8.134 7.336 4.272 1.00 0.68 C ATOM 245 CG GLU A 17 -7.345 7.906 5.456 1.00 0.79 C ATOM 246 CD GLU A 17 -8.042 9.135 6.037 1.00 1.17 C ATOM 247 OE1 GLU A 17 -8.900 8.935 6.924 1.00 1.83 O ATOM 248 OE2 GLU A 17 -7.702 10.251 5.586 1.00 2.10 O ATOM 0 H GLU A 17 -6.007 7.647 3.161 1.00 0.55 H new ATOM 0 HA GLU A 17 -7.131 5.453 4.430 1.00 0.60 H new ATOM 0 HB2 GLU A 17 -8.298 8.115 3.527 1.00 0.68 H new ATOM 0 HB3 GLU A 17 -9.117 7.004 4.607 1.00 0.68 H new ATOM 0 HG2 GLU A 17 -7.240 7.144 6.228 1.00 0.79 H new ATOM 0 HG3 GLU A 17 -6.339 8.173 5.133 1.00 0.79 H new ATOM 255 N PHE A 18 -8.306 5.906 1.380 1.00 0.58 N ATOM 256 CA PHE A 18 -9.062 5.281 0.304 1.00 0.61 C ATOM 257 C PHE A 18 -8.567 3.864 0.059 1.00 0.49 C ATOM 258 O PHE A 18 -9.369 2.935 0.011 1.00 0.51 O ATOM 259 CB PHE A 18 -8.962 6.150 -0.959 1.00 0.71 C ATOM 260 CG PHE A 18 -10.150 6.049 -1.888 1.00 0.78 C ATOM 261 CD1 PHE A 18 -10.273 4.970 -2.781 1.00 1.70 C ATOM 262 CD2 PHE A 18 -11.134 7.055 -1.861 1.00 1.93 C ATOM 263 CE1 PHE A 18 -11.377 4.902 -3.649 1.00 1.99 C ATOM 264 CE2 PHE A 18 -12.236 6.986 -2.728 1.00 2.02 C ATOM 265 CZ PHE A 18 -12.359 5.909 -3.622 1.00 1.43 C ATOM 0 H PHE A 18 -7.830 6.761 1.094 1.00 0.58 H new ATOM 0 HA PHE A 18 -10.112 5.208 0.586 1.00 0.61 H new ATOM 0 HB2 PHE A 18 -8.839 7.191 -0.659 1.00 0.71 H new ATOM 0 HB3 PHE A 18 -8.063 5.868 -1.508 1.00 0.71 H new ATOM 0 HD1 PHE A 18 -9.521 4.195 -2.800 1.00 1.70 H new ATOM 0 HD2 PHE A 18 -11.041 7.882 -1.172 1.00 1.93 H new ATOM 0 HE1 PHE A 18 -11.471 4.075 -4.338 1.00 1.99 H new ATOM 0 HE2 PHE A 18 -12.989 7.760 -2.708 1.00 2.02 H new ATOM 0 HZ PHE A 18 -13.207 5.854 -4.288 1.00 1.43 H new ATOM 275 N GLY A 19 -7.250 3.676 -0.051 1.00 0.42 N ATOM 276 CA GLY A 19 -6.659 2.350 -0.136 1.00 0.41 C ATOM 277 C GLY A 19 -7.172 1.468 0.997 1.00 0.37 C ATOM 278 O GLY A 19 -7.573 0.326 0.785 1.00 0.38 O ATOM 0 H GLY A 19 -6.572 4.437 -0.083 1.00 0.42 H new ATOM 0 HA2 GLY A 19 -6.902 1.897 -1.097 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -5.573 2.425 -0.085 1.00 0.41 H new ATOM 282 N HIS A 20 -7.195 2.012 2.212 1.00 0.36 N ATOM 283 CA HIS A 20 -7.671 1.286 3.374 1.00 0.39 C ATOM 284 C HIS A 20 -9.132 0.874 3.211 1.00 0.38 C ATOM 285 O HIS A 20 -9.472 -0.277 3.455 1.00 0.40 O ATOM 286 CB HIS A 20 -7.449 2.138 4.632 1.00 0.51 C ATOM 287 CG HIS A 20 -7.293 1.342 5.898 1.00 0.63 C ATOM 288 ND1 HIS A 20 -6.363 1.593 6.888 1.00 0.52 N ATOM 289 CD2 HIS A 20 -8.053 0.271 6.279 1.00 1.74 C ATOM 290 CE1 HIS A 20 -6.568 0.694 7.866 1.00 0.93 C ATOM 291 NE2 HIS A 20 -7.590 -0.118 7.519 1.00 1.88 N ATOM 0 H HIS A 20 -6.885 2.963 2.412 1.00 0.36 H new ATOM 0 HA HIS A 20 -7.102 0.362 3.478 1.00 0.39 H new ATOM 0 HB2 HIS A 20 -6.559 2.750 4.490 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -8.291 2.821 4.747 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -8.858 -0.182 5.719 1.00 1.74 H new ATOM 0 HE1 HIS A 20 -6.004 0.631 8.785 1.00 0.93 H new ATOM 0 HE2 HIS A 20 -7.957 -0.888 8.079 1.00 1.88 H new ATOM 300 N ALA A 21 -10.009 1.793 2.815 1.00 0.45 N ATOM 301 CA ALA A 21 -11.419 1.498 2.628 1.00 0.53 C ATOM 302 C ALA A 21 -11.594 0.416 1.565 1.00 0.50 C ATOM 303 O ALA A 21 -12.522 -0.385 1.635 1.00 0.55 O ATOM 304 CB ALA A 21 -12.167 2.781 2.257 1.00 0.67 C ATOM 0 H ALA A 21 -9.758 2.761 2.616 1.00 0.45 H new ATOM 0 HA ALA A 21 -11.841 1.116 3.558 1.00 0.53 H new ATOM 0 HB1 ALA A 21 -13.225 2.558 2.117 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -12.053 3.513 3.057 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.756 3.187 1.333 1.00 0.67 H new ATOM 310 N VAL A 22 -10.697 0.353 0.582 1.00 0.48 N ATOM 311 CA VAL A 22 -10.788 -0.708 -0.413 1.00 0.55 C ATOM 312 C VAL A 22 -10.439 -2.056 0.206 1.00 0.47 C ATOM 313 O VAL A 22 -11.107 -3.053 -0.069 1.00 0.53 O ATOM 314 CB VAL A 22 -9.944 -0.360 -1.652 1.00 0.69 C ATOM 315 CG1 VAL A 22 -9.866 -1.515 -2.657 1.00 0.80 C ATOM 316 CG2 VAL A 22 -10.545 0.851 -2.378 1.00 0.84 C ATOM 0 H VAL A 22 -9.922 1.004 0.456 1.00 0.48 H new ATOM 0 HA VAL A 22 -11.817 -0.793 -0.761 1.00 0.55 H new ATOM 0 HB VAL A 22 -8.940 -0.145 -1.287 1.00 0.69 H new ATOM 0 HG11 VAL A 22 -9.259 -1.214 -3.511 1.00 0.80 H new ATOM 0 HG12 VAL A 22 -9.414 -2.384 -2.178 1.00 0.80 H new ATOM 0 HG13 VAL A 22 -10.870 -1.769 -2.997 1.00 0.80 H new ATOM 0 HG21 VAL A 22 -9.940 1.088 -3.253 1.00 0.84 H new ATOM 0 HG22 VAL A 22 -11.562 0.618 -2.693 1.00 0.84 H new ATOM 0 HG23 VAL A 22 -10.561 1.708 -1.705 1.00 0.84 H new ATOM 326 N ASP A 23 -9.437 -2.088 1.082 1.00 0.43 N ATOM 327 CA ASP A 23 -9.122 -3.281 1.859 1.00 0.47 C ATOM 328 C ASP A 23 -10.316 -3.699 2.714 1.00 0.40 C ATOM 329 O ASP A 23 -10.522 -4.878 2.992 1.00 0.49 O ATOM 330 CB ASP A 23 -7.908 -3.000 2.756 1.00 0.56 C ATOM 331 CG ASP A 23 -7.005 -4.210 2.998 1.00 0.77 C ATOM 332 OD1 ASP A 23 -7.240 -5.291 2.406 1.00 2.14 O ATOM 333 OD2 ASP A 23 -6.063 -4.024 3.797 1.00 1.61 O ATOM 0 H ASP A 23 -8.826 -1.294 1.271 1.00 0.43 H new ATOM 0 HA ASP A 23 -8.890 -4.096 1.174 1.00 0.47 H new ATOM 0 HB2 ASP A 23 -7.315 -2.205 2.305 1.00 0.56 H new ATOM 0 HB3 ASP A 23 -8.261 -2.628 3.718 1.00 0.56 H new ATOM 692 N ASP A 46 3.641 -11.387 5.468 1.00 0.73 N ATOM 693 CA ASP A 46 4.921 -11.732 4.844 1.00 0.61 C ATOM 694 C ASP A 46 5.457 -10.549 4.039 1.00 0.44 C ATOM 695 O ASP A 46 6.515 -10.001 4.345 1.00 0.42 O ATOM 696 CB ASP A 46 4.697 -12.947 3.944 1.00 0.79 C ATOM 697 CG ASP A 46 5.929 -13.331 3.123 1.00 1.06 C ATOM 698 OD1 ASP A 46 7.026 -13.360 3.716 1.00 2.12 O ATOM 699 OD2 ASP A 46 5.749 -13.623 1.916 1.00 2.10 O ATOM 0 HA ASP A 46 5.662 -11.970 5.607 1.00 0.61 H new ATOM 0 HB2 ASP A 46 4.401 -13.796 4.560 1.00 0.79 H new ATOM 0 HB3 ASP A 46 3.868 -12.740 3.267 1.00 0.79 H new ATOM 704 N ILE A 47 4.678 -10.078 3.063 1.00 0.41 N ATOM 705 CA ILE A 47 4.962 -8.857 2.314 1.00 0.34 C ATOM 706 C ILE A 47 5.175 -7.718 3.313 1.00 0.30 C ATOM 707 O ILE A 47 6.164 -6.993 3.258 1.00 0.31 O ATOM 708 CB ILE A 47 3.794 -8.550 1.352 1.00 0.37 C ATOM 709 CG1 ILE A 47 3.464 -9.691 0.380 1.00 0.40 C ATOM 710 CG2 ILE A 47 4.039 -7.255 0.580 1.00 0.46 C ATOM 711 CD1 ILE A 47 4.379 -9.671 -0.836 1.00 0.43 C ATOM 0 H ILE A 47 3.819 -10.543 2.768 1.00 0.41 H new ATOM 0 HA ILE A 47 5.863 -8.976 1.712 1.00 0.34 H new ATOM 0 HB ILE A 47 2.921 -8.433 1.994 1.00 0.37 H new ATOM 0 HG12 ILE A 47 3.561 -10.647 0.894 1.00 0.40 H new ATOM 0 HG13 ILE A 47 2.426 -9.606 0.057 1.00 0.40 H new ATOM 0 HG21 ILE A 47 3.199 -7.066 -0.089 1.00 0.46 H new ATOM 0 HG22 ILE A 47 4.138 -6.426 1.281 1.00 0.46 H new ATOM 0 HG23 ILE A 47 4.955 -7.347 -0.004 1.00 0.46 H new ATOM 0 HD11 ILE A 47 4.117 -10.493 -1.502 1.00 0.43 H new ATOM 0 HD12 ILE A 47 4.262 -8.724 -1.364 1.00 0.43 H new ATOM 0 HD13 ILE A 47 5.414 -9.782 -0.514 1.00 0.43 H new ATOM 723 N PHE A 48 4.243 -7.568 4.254 1.00 0.31 N ATOM 724 CA PHE A 48 4.352 -6.556 5.293 1.00 0.31 C ATOM 725 C PHE A 48 5.559 -6.794 6.200 1.00 0.33 C ATOM 726 O PHE A 48 6.044 -5.869 6.845 1.00 0.39 O ATOM 727 CB PHE A 48 3.058 -6.542 6.114 1.00 0.36 C ATOM 728 CG PHE A 48 3.150 -5.705 7.375 1.00 0.35 C ATOM 729 CD1 PHE A 48 3.570 -4.371 7.286 1.00 0.28 C ATOM 730 CD2 PHE A 48 2.925 -6.273 8.640 1.00 0.42 C ATOM 731 CE1 PHE A 48 3.778 -3.614 8.443 1.00 0.31 C ATOM 732 CE2 PHE A 48 3.052 -5.492 9.803 1.00 0.41 C ATOM 733 CZ PHE A 48 3.499 -4.162 9.706 1.00 0.35 C ATOM 0 H PHE A 48 3.401 -8.140 4.314 1.00 0.31 H new ATOM 0 HA PHE A 48 4.501 -5.587 4.816 1.00 0.31 H new ATOM 0 HB2 PHE A 48 2.247 -6.161 5.493 1.00 0.36 H new ATOM 0 HB3 PHE A 48 2.798 -7.565 6.385 1.00 0.36 H new ATOM 0 HD1 PHE A 48 3.734 -3.924 6.317 1.00 0.28 H new ATOM 0 HD2 PHE A 48 2.653 -7.315 8.720 1.00 0.42 H new ATOM 0 HE1 PHE A 48 4.154 -2.605 8.365 1.00 0.31 H new ATOM 0 HE2 PHE A 48 2.807 -5.912 10.767 1.00 0.41 H new ATOM 0 HZ PHE A 48 3.627 -3.566 10.597 1.00 0.35 H new ATOM 743 N LYS A 49 6.044 -8.025 6.343 1.00 0.35 N ATOM 744 CA LYS A 49 7.165 -8.222 7.242 1.00 0.38 C ATOM 745 C LYS A 49 8.435 -7.632 6.660 1.00 0.37 C ATOM 746 O LYS A 49 9.141 -6.925 7.373 1.00 0.40 O ATOM 747 CB LYS A 49 7.340 -9.693 7.625 1.00 0.46 C ATOM 748 CG LYS A 49 6.173 -10.186 8.488 1.00 0.94 C ATOM 749 CD LYS A 49 6.051 -9.415 9.811 1.00 0.92 C ATOM 750 CE LYS A 49 5.198 -8.151 9.623 1.00 0.74 C ATOM 751 NZ LYS A 49 5.790 -6.942 10.242 1.00 1.49 N ATOM 0 H LYS A 49 5.696 -8.860 5.872 1.00 0.35 H new ATOM 0 HA LYS A 49 6.946 -7.687 8.166 1.00 0.38 H new ATOM 0 HB2 LYS A 49 7.410 -10.300 6.723 1.00 0.46 H new ATOM 0 HB3 LYS A 49 8.276 -9.821 8.168 1.00 0.46 H new ATOM 0 HG2 LYS A 49 5.244 -10.087 7.927 1.00 0.94 H new ATOM 0 HG3 LYS A 49 6.306 -11.247 8.701 1.00 0.94 H new ATOM 0 HD2 LYS A 49 5.601 -10.054 10.571 1.00 0.92 H new ATOM 0 HD3 LYS A 49 7.043 -9.141 10.171 1.00 0.92 H new ATOM 0 HE2 LYS A 49 5.057 -7.972 8.557 1.00 0.74 H new ATOM 0 HE3 LYS A 49 4.210 -8.322 10.051 1.00 0.74 H new ATOM 0 HZ1 LYS A 49 5.100 -6.164 10.213 1.00 1.49 H new ATOM 0 HZ2 LYS A 49 6.041 -7.146 11.231 1.00 1.49 H new ATOM 0 HZ3 LYS A 49 6.645 -6.667 9.718 1.00 1.49 H new ATOM 765 N GLU A 50 8.730 -7.932 5.400 1.00 0.37 N ATOM 766 CA GLU A 50 9.965 -7.457 4.796 1.00 0.41 C ATOM 767 C GLU A 50 9.728 -6.049 4.244 1.00 0.37 C ATOM 768 O GLU A 50 10.303 -5.065 4.712 1.00 0.41 O ATOM 769 CB GLU A 50 10.411 -8.464 3.719 1.00 0.49 C ATOM 770 CG GLU A 50 11.852 -8.228 3.247 1.00 1.23 C ATOM 771 CD GLU A 50 12.874 -8.415 4.373 1.00 1.40 C ATOM 772 OE1 GLU A 50 12.753 -9.428 5.097 1.00 2.13 O ATOM 773 OE2 GLU A 50 13.760 -7.542 4.500 1.00 2.60 O ATOM 0 H GLU A 50 8.140 -8.493 4.786 1.00 0.37 H new ATOM 0 HA GLU A 50 10.773 -7.389 5.525 1.00 0.41 H new ATOM 0 HB2 GLU A 50 10.324 -9.476 4.115 1.00 0.49 H new ATOM 0 HB3 GLU A 50 9.738 -8.398 2.864 1.00 0.49 H new ATOM 0 HG2 GLU A 50 12.082 -8.916 2.433 1.00 1.23 H new ATOM 0 HG3 GLU A 50 11.939 -7.219 2.845 1.00 1.23 H new ATOM 780 N GLU A 51 8.833 -5.948 3.262 1.00 0.36 N ATOM 781 CA GLU A 51 8.624 -4.739 2.476 1.00 0.39 C ATOM 782 C GLU A 51 8.033 -3.636 3.366 1.00 0.35 C ATOM 783 O GLU A 51 8.328 -2.451 3.189 1.00 0.39 O ATOM 784 CB GLU A 51 7.693 -5.021 1.291 1.00 0.40 C ATOM 785 CG GLU A 51 7.946 -6.308 0.477 1.00 0.81 C ATOM 786 CD GLU A 51 9.013 -6.159 -0.603 1.00 1.24 C ATOM 787 OE1 GLU A 51 10.208 -6.171 -0.247 1.00 1.93 O ATOM 788 OE2 GLU A 51 8.612 -6.073 -1.792 1.00 2.73 O ATOM 0 H GLU A 51 8.224 -6.719 2.988 1.00 0.36 H new ATOM 0 HA GLU A 51 9.585 -4.405 2.084 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.671 -5.056 1.667 1.00 0.40 H new ATOM 0 HB3 GLU A 51 7.752 -4.174 0.608 1.00 0.40 H new ATOM 0 HG2 GLU A 51 8.243 -7.105 1.159 1.00 0.81 H new ATOM 0 HG3 GLU A 51 7.012 -6.620 0.010 1.00 0.81 H new ATOM 795 N GLY A 52 7.214 -4.024 4.355 1.00 0.31 N ATOM 796 CA GLY A 52 6.682 -3.194 5.426 1.00 0.31 C ATOM 797 C GLY A 52 7.726 -2.710 6.435 1.00 0.30 C ATOM 798 O GLY A 52 7.485 -2.684 7.640 1.00 0.34 O ATOM 0 H GLY A 52 6.890 -4.989 4.425 1.00 0.31 H new ATOM 0 HA2 GLY A 52 6.192 -2.326 4.986 1.00 0.31 H new ATOM 0 HA3 GLY A 52 5.915 -3.757 5.958 1.00 0.31 H new ATOM 802 N SER A 53 8.882 -2.257 5.955 1.00 0.31 N ATOM 803 CA SER A 53 9.779 -1.405 6.708 1.00 0.33 C ATOM 804 C SER A 53 10.628 -0.567 5.749 1.00 0.33 C ATOM 805 O SER A 53 11.776 -0.250 6.048 1.00 0.45 O ATOM 806 CB SER A 53 10.622 -2.286 7.635 1.00 0.41 C ATOM 807 OG SER A 53 11.259 -3.335 6.929 1.00 1.96 O ATOM 0 H SER A 53 9.220 -2.478 5.019 1.00 0.31 H new ATOM 0 HA SER A 53 9.224 -0.701 7.327 1.00 0.33 H new ATOM 0 HB2 SER A 53 11.374 -1.674 8.133 1.00 0.41 H new ATOM 0 HB3 SER A 53 9.986 -2.706 8.414 1.00 0.41 H new ATOM 0 HG SER A 53 11.789 -3.875 7.553 1.00 1.96 H new ATOM 813 N ASN A 54 10.069 -0.203 4.588 1.00 0.30 N ATOM 814 CA ASN A 54 10.861 0.381 3.511 1.00 0.33 C ATOM 815 C ASN A 54 10.174 1.558 2.844 1.00 0.36 C ATOM 816 O ASN A 54 10.808 2.573 2.570 1.00 0.50 O ATOM 817 CB ASN A 54 11.199 -0.703 2.474 1.00 0.42 C ATOM 818 CG ASN A 54 12.681 -0.678 2.147 1.00 0.56 C ATOM 819 OD1 ASN A 54 13.127 0.045 1.266 1.00 1.03 O ATOM 820 ND2 ASN A 54 13.471 -1.449 2.883 1.00 1.81 N ATOM 0 H ASN A 54 9.076 -0.304 4.376 1.00 0.30 H new ATOM 0 HA ASN A 54 11.777 0.770 3.955 1.00 0.33 H new ATOM 0 HB2 ASN A 54 10.922 -1.684 2.860 1.00 0.42 H new ATOM 0 HB3 ASN A 54 10.617 -0.541 1.567 1.00 0.42 H new ATOM 0 HD21 ASN A 54 14.478 -1.449 2.721 1.00 1.81 H new ATOM 0 HD22 ASN A 54 13.071 -2.042 3.611 1.00 1.81 H new ATOM 827 N LEU A 55 8.879 1.426 2.565 1.00 0.30 N ATOM 828 CA LEU A 55 8.152 2.464 1.847 1.00 0.31 C ATOM 829 C LEU A 55 8.126 3.762 2.652 1.00 0.32 C ATOM 830 O LEU A 55 8.170 4.853 2.090 1.00 0.38 O ATOM 831 CB LEU A 55 6.721 2.000 1.547 1.00 0.28 C ATOM 832 CG LEU A 55 6.630 0.616 0.887 1.00 0.29 C ATOM 833 CD1 LEU A 55 5.220 0.367 0.348 1.00 0.35 C ATOM 834 CD2 LEU A 55 7.661 0.468 -0.237 1.00 0.33 C ATOM 0 H LEU A 55 8.317 0.615 2.824 1.00 0.30 H new ATOM 0 HA LEU A 55 8.667 2.653 0.905 1.00 0.31 H new ATOM 0 HB2 LEU A 55 6.154 1.983 2.478 1.00 0.28 H new ATOM 0 HB3 LEU A 55 6.243 2.732 0.896 1.00 0.28 H new ATOM 0 HG LEU A 55 6.851 -0.130 1.650 1.00 0.29 H new ATOM 0 HD11 LEU A 55 5.176 -0.619 -0.116 1.00 0.35 H new ATOM 0 HD12 LEU A 55 4.503 0.414 1.168 1.00 0.35 H new ATOM 0 HD13 LEU A 55 4.974 1.128 -0.393 1.00 0.35 H new ATOM 0 HD21 LEU A 55 7.572 -0.522 -0.685 1.00 0.33 H new ATOM 0 HD22 LEU A 55 7.482 1.228 -0.998 1.00 0.33 H new ATOM 0 HD23 LEU A 55 8.664 0.593 0.171 1.00 0.33 H new ATOM 846 N THR A 56 8.019 3.632 3.974 1.00 0.29 N ATOM 847 CA THR A 56 7.932 4.724 4.934 1.00 0.32 C ATOM 848 C THR A 56 7.735 4.104 6.320 1.00 0.28 C ATOM 849 O THR A 56 7.469 2.907 6.435 1.00 0.26 O ATOM 850 CB THR A 56 6.836 5.746 4.552 1.00 0.37 C ATOM 851 OG1 THR A 56 6.537 6.604 5.638 1.00 0.45 O ATOM 852 CG2 THR A 56 5.524 5.113 4.097 1.00 0.34 C ATOM 0 H THR A 56 7.989 2.717 4.423 1.00 0.29 H new ATOM 0 HA THR A 56 8.852 5.308 4.935 1.00 0.32 H new ATOM 0 HB THR A 56 7.261 6.297 3.713 1.00 0.37 H new ATOM 0 HG1 THR A 56 5.843 7.241 5.370 1.00 0.45 H new ATOM 0 HG21 THR A 56 4.809 5.897 3.848 1.00 0.34 H new ATOM 0 HG22 THR A 56 5.704 4.494 3.218 1.00 0.34 H new ATOM 0 HG23 THR A 56 5.120 4.496 4.900 1.00 0.34 H new ATOM 860 N SER A 57 7.812 4.911 7.381 1.00 0.33 N ATOM 861 CA SER A 57 7.397 4.499 8.711 1.00 0.35 C ATOM 862 C SER A 57 5.937 4.054 8.703 1.00 0.34 C ATOM 863 O SER A 57 5.582 3.123 9.422 1.00 0.35 O ATOM 864 CB SER A 57 7.605 5.648 9.697 1.00 0.45 C ATOM 865 OG SER A 57 8.948 6.079 9.624 1.00 0.91 O ATOM 0 H SER A 57 8.165 5.867 7.335 1.00 0.33 H new ATOM 0 HA SER A 57 8.006 3.651 9.025 1.00 0.35 H new ATOM 0 HB2 SER A 57 6.932 6.472 9.462 1.00 0.45 H new ATOM 0 HB3 SER A 57 7.369 5.322 10.710 1.00 0.45 H new ATOM 0 HG SER A 57 9.089 6.817 10.253 1.00 0.91 H new ATOM 871 N TYR A 58 5.087 4.669 7.872 1.00 0.37 N ATOM 872 CA TYR A 58 3.707 4.209 7.724 1.00 0.42 C ATOM 873 C TYR A 58 3.664 2.772 7.200 1.00 0.41 C ATOM 874 O TYR A 58 2.782 2.000 7.563 1.00 0.66 O ATOM 875 CB TYR A 58 2.898 5.151 6.811 1.00 0.54 C ATOM 876 CG TYR A 58 1.858 5.993 7.524 1.00 0.62 C ATOM 877 CD1 TYR A 58 1.038 5.414 8.512 1.00 0.63 C ATOM 878 CD2 TYR A 58 1.683 7.349 7.184 1.00 0.76 C ATOM 879 CE1 TYR A 58 0.100 6.192 9.204 1.00 0.76 C ATOM 880 CE2 TYR A 58 0.710 8.124 7.842 1.00 0.90 C ATOM 881 CZ TYR A 58 -0.082 7.549 8.862 1.00 0.91 C ATOM 882 OH TYR A 58 -1.018 8.302 9.500 1.00 1.08 O ATOM 0 H TYR A 58 5.330 5.477 7.299 1.00 0.37 H new ATOM 0 HA TYR A 58 3.244 4.225 8.711 1.00 0.42 H new ATOM 0 HB2 TYR A 58 3.590 5.816 6.294 1.00 0.54 H new ATOM 0 HB3 TYR A 58 2.400 4.554 6.047 1.00 0.54 H new ATOM 0 HD1 TYR A 58 1.133 4.362 8.738 1.00 0.63 H new ATOM 0 HD2 TYR A 58 2.297 7.795 6.416 1.00 0.76 H new ATOM 0 HE1 TYR A 58 -0.484 5.753 9.999 1.00 0.76 H new ATOM 0 HE2 TYR A 58 0.568 9.159 7.567 1.00 0.90 H new ATOM 0 HH TYR A 58 -1.006 9.213 9.139 1.00 1.08 H new ATOM 892 N GLY A 59 4.647 2.372 6.397 1.00 0.37 N ATOM 893 CA GLY A 59 4.736 1.012 5.909 1.00 0.36 C ATOM 894 C GLY A 59 5.140 0.045 7.009 1.00 0.32 C ATOM 895 O GLY A 59 5.039 -1.156 6.811 1.00 0.34 O ATOM 0 H GLY A 59 5.397 2.983 6.072 1.00 0.37 H new ATOM 0 HA2 GLY A 59 3.774 0.710 5.495 1.00 0.36 H new ATOM 0 HA3 GLY A 59 5.462 0.964 5.097 1.00 0.36 H new ATOM 899 N ARG A 60 5.582 0.537 8.167 1.00 0.33 N ATOM 900 CA ARG A 60 5.938 -0.299 9.303 1.00 0.30 C ATOM 901 C ARG A 60 4.883 -0.258 10.414 1.00 0.33 C ATOM 902 O ARG A 60 4.981 -1.044 11.349 1.00 0.38 O ATOM 903 CB ARG A 60 7.296 0.167 9.846 1.00 0.32 C ATOM 904 CG ARG A 60 7.982 -0.885 10.733 1.00 0.39 C ATOM 905 CD ARG A 60 9.241 -0.318 11.395 1.00 1.16 C ATOM 906 NE ARG A 60 9.598 -1.105 12.587 1.00 1.07 N ATOM 907 CZ ARG A 60 10.364 -0.678 13.599 1.00 1.74 C ATOM 908 NH1 ARG A 60 10.998 0.491 13.509 1.00 2.78 N ATOM 909 NH2 ARG A 60 10.488 -1.416 14.704 1.00 1.77 N ATOM 0 H ARG A 60 5.702 1.535 8.339 1.00 0.33 H new ATOM 0 HA ARG A 60 5.993 -1.333 8.963 1.00 0.30 H new ATOM 0 HB2 ARG A 60 7.951 0.412 9.010 1.00 0.32 H new ATOM 0 HB3 ARG A 60 7.156 1.083 10.420 1.00 0.32 H new ATOM 0 HG2 ARG A 60 7.287 -1.226 11.500 1.00 0.39 H new ATOM 0 HG3 ARG A 60 8.245 -1.755 10.132 1.00 0.39 H new ATOM 0 HD2 ARG A 60 10.068 -0.328 10.685 1.00 1.16 H new ATOM 0 HD3 ARG A 60 9.074 0.722 11.676 1.00 1.16 H new ATOM 0 HE ARG A 60 9.231 -2.055 12.647 1.00 1.07 H new ATOM 0 HH11 ARG A 60 10.900 1.061 12.669 1.00 2.78 H new ATOM 0 HH12 ARG A 60 11.581 0.816 14.280 1.00 2.78 H new ATOM 0 HH21 ARG A 60 9.999 -2.308 14.779 1.00 1.77 H new ATOM 0 HH22 ARG A 60 11.072 -1.088 15.473 1.00 1.77 H new ATOM 923 N THR A 61 3.929 0.682 10.365 1.00 0.36 N ATOM 924 CA THR A 61 2.854 0.775 11.364 1.00 0.38 C ATOM 925 C THR A 61 1.915 -0.443 11.287 1.00 0.40 C ATOM 926 O THR A 61 2.366 -1.582 11.244 1.00 0.77 O ATOM 927 CB THR A 61 2.101 2.116 11.259 1.00 0.40 C ATOM 928 OG1 THR A 61 1.616 2.354 9.964 1.00 0.76 O ATOM 929 CG2 THR A 61 2.944 3.306 11.681 1.00 0.76 C ATOM 0 H THR A 61 3.880 1.395 9.637 1.00 0.36 H new ATOM 0 HA THR A 61 3.310 0.756 12.354 1.00 0.38 H new ATOM 0 HB THR A 61 1.264 2.016 11.950 1.00 0.40 H new ATOM 0 HG1 THR A 61 2.353 2.286 9.321 1.00 0.76 H new ATOM 0 HG21 THR A 61 2.358 4.220 11.584 1.00 0.76 H new ATOM 0 HG22 THR A 61 3.255 3.182 12.718 1.00 0.76 H new ATOM 0 HG23 THR A 61 3.826 3.372 11.044 1.00 0.76 H new ATOM 937 N ASN A 62 0.592 -0.261 11.323 1.00 0.43 N ATOM 938 CA ASN A 62 -0.274 -1.425 11.246 1.00 0.38 C ATOM 939 C ASN A 62 -0.160 -2.004 9.837 1.00 0.33 C ATOM 940 O ASN A 62 0.106 -1.260 8.894 1.00 0.39 O ATOM 941 CB ASN A 62 -1.712 -1.034 11.602 1.00 0.46 C ATOM 942 CG ASN A 62 -2.472 -2.251 12.093 1.00 1.29 C ATOM 943 OD1 ASN A 62 -2.707 -3.177 11.329 1.00 2.90 O ATOM 944 ND2 ASN A 62 -2.837 -2.279 13.370 1.00 1.39 N ATOM 0 H ASN A 62 0.120 0.640 11.401 1.00 0.43 H new ATOM 0 HA ASN A 62 0.028 -2.188 11.964 1.00 0.38 H new ATOM 0 HB2 ASN A 62 -1.708 -0.262 12.372 1.00 0.46 H new ATOM 0 HB3 ASN A 62 -2.210 -0.611 10.729 1.00 0.46 H new ATOM 0 HD21 ASN A 62 -3.330 -3.091 13.742 1.00 1.39 H new ATOM 0 HD22 ASN A 62 -2.624 -1.489 13.979 1.00 1.39 H new ATOM 951 N GLU A 63 -0.387 -3.305 9.659 1.00 0.36 N ATOM 952 CA GLU A 63 -0.347 -3.907 8.331 1.00 0.38 C ATOM 953 C GLU A 63 -1.408 -3.256 7.439 1.00 0.39 C ATOM 954 O GLU A 63 -1.191 -3.024 6.251 1.00 0.41 O ATOM 955 CB GLU A 63 -0.504 -5.427 8.458 1.00 0.46 C ATOM 956 CG GLU A 63 -0.346 -6.129 7.101 1.00 0.72 C ATOM 957 CD GLU A 63 -1.651 -6.387 6.368 1.00 1.97 C ATOM 958 OE1 GLU A 63 -2.723 -5.978 6.862 1.00 3.40 O ATOM 959 OE2 GLU A 63 -1.525 -6.967 5.268 1.00 2.71 O ATOM 0 H GLU A 63 -0.599 -3.957 10.414 1.00 0.36 H new ATOM 0 HA GLU A 63 0.615 -3.728 7.851 1.00 0.38 H new ATOM 0 HB2 GLU A 63 0.239 -5.813 9.156 1.00 0.46 H new ATOM 0 HB3 GLU A 63 -1.484 -5.658 8.876 1.00 0.46 H new ATOM 0 HG2 GLU A 63 0.299 -5.522 6.465 1.00 0.72 H new ATOM 0 HG3 GLU A 63 0.163 -7.080 7.256 1.00 0.72 H new ATOM 966 N ALA A 64 -2.528 -2.863 8.046 1.00 0.40 N ATOM 967 CA ALA A 64 -3.582 -2.134 7.367 1.00 0.43 C ATOM 968 C ALA A 64 -3.123 -0.788 6.813 1.00 0.40 C ATOM 969 O ALA A 64 -3.646 -0.300 5.812 1.00 0.43 O ATOM 970 CB ALA A 64 -4.757 -2.001 8.329 1.00 0.52 C ATOM 0 H ALA A 64 -2.724 -3.046 9.030 1.00 0.40 H new ATOM 0 HA ALA A 64 -3.890 -2.694 6.484 1.00 0.43 H new ATOM 0 HB1 ALA A 64 -5.566 -1.455 7.843 1.00 0.52 H new ATOM 0 HB2 ALA A 64 -5.108 -2.993 8.614 1.00 0.52 H new ATOM 0 HB3 ALA A 64 -4.438 -1.460 9.220 1.00 0.52 H new ATOM 976 N GLU A 65 -2.158 -0.156 7.470 1.00 0.39 N ATOM 977 CA GLU A 65 -1.605 1.091 6.978 1.00 0.38 C ATOM 978 C GLU A 65 -0.596 0.830 5.885 1.00 0.34 C ATOM 979 O GLU A 65 -0.625 1.534 4.888 1.00 0.39 O ATOM 980 CB GLU A 65 -0.971 1.880 8.106 1.00 0.40 C ATOM 981 CG GLU A 65 -2.063 2.127 9.140 1.00 0.48 C ATOM 982 CD GLU A 65 -2.092 3.588 9.571 1.00 0.82 C ATOM 983 OE1 GLU A 65 -2.453 4.413 8.693 1.00 2.36 O ATOM 984 OE2 GLU A 65 -1.769 3.863 10.745 1.00 1.48 O ATOM 0 H GLU A 65 -1.746 -0.489 8.342 1.00 0.39 H new ATOM 0 HA GLU A 65 -2.420 1.683 6.562 1.00 0.38 H new ATOM 0 HB2 GLU A 65 -0.141 1.327 8.545 1.00 0.40 H new ATOM 0 HB3 GLU A 65 -0.567 2.823 7.738 1.00 0.40 H new ATOM 0 HG2 GLU A 65 -3.031 1.848 8.724 1.00 0.48 H new ATOM 0 HG3 GLU A 65 -1.895 1.492 10.010 1.00 0.48 H new ATOM 991 N PHE A 66 0.263 -0.173 6.048 1.00 0.30 N ATOM 992 CA PHE A 66 1.179 -0.623 5.014 1.00 0.27 C ATOM 993 C PHE A 66 0.452 -0.833 3.686 1.00 0.28 C ATOM 994 O PHE A 66 0.888 -0.343 2.649 1.00 0.28 O ATOM 995 CB PHE A 66 1.870 -1.895 5.510 1.00 0.29 C ATOM 996 CG PHE A 66 2.619 -2.633 4.431 1.00 0.27 C ATOM 997 CD1 PHE A 66 3.903 -2.209 4.066 1.00 0.24 C ATOM 998 CD2 PHE A 66 2.030 -3.735 3.784 1.00 0.31 C ATOM 999 CE1 PHE A 66 4.589 -2.849 3.031 1.00 0.26 C ATOM 1000 CE2 PHE A 66 2.734 -4.406 2.773 1.00 0.33 C ATOM 1001 CZ PHE A 66 4.016 -3.961 2.408 1.00 0.31 C ATOM 0 H PHE A 66 0.340 -0.701 6.917 1.00 0.30 H new ATOM 0 HA PHE A 66 1.935 0.138 4.821 1.00 0.27 H new ATOM 0 HB2 PHE A 66 2.564 -1.634 6.309 1.00 0.29 H new ATOM 0 HB3 PHE A 66 1.122 -2.560 5.942 1.00 0.29 H new ATOM 0 HD1 PHE A 66 4.365 -1.383 4.587 1.00 0.24 H new ATOM 0 HD2 PHE A 66 1.040 -4.063 4.065 1.00 0.31 H new ATOM 0 HE1 PHE A 66 5.556 -2.487 2.714 1.00 0.26 H new ATOM 0 HE2 PHE A 66 2.294 -5.259 2.278 1.00 0.33 H new ATOM 0 HZ PHE A 66 4.564 -4.484 1.638 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.670 -1.546 3.695 1.00 0.30 N ATOM 1012 CA PHE A 67 -1.451 -1.736 2.483 1.00 0.29 C ATOM 1013 C PHE A 67 -1.989 -0.391 1.964 1.00 0.27 C ATOM 1014 O PHE A 67 -1.952 -0.114 0.767 1.00 0.27 O ATOM 1015 CB PHE A 67 -2.579 -2.725 2.786 1.00 0.33 C ATOM 1016 CG PHE A 67 -3.493 -2.958 1.606 1.00 0.31 C ATOM 1017 CD1 PHE A 67 -3.157 -3.911 0.628 1.00 0.35 C ATOM 1018 CD2 PHE A 67 -4.664 -2.195 1.477 1.00 0.33 C ATOM 1019 CE1 PHE A 67 -4.008 -4.121 -0.472 1.00 0.38 C ATOM 1020 CE2 PHE A 67 -5.498 -2.383 0.359 1.00 0.35 C ATOM 1021 CZ PHE A 67 -5.176 -3.352 -0.608 1.00 0.37 C ATOM 0 H PHE A 67 -1.055 -1.998 4.524 1.00 0.30 H new ATOM 0 HA PHE A 67 -0.824 -2.145 1.691 1.00 0.29 H new ATOM 0 HB2 PHE A 67 -2.147 -3.676 3.097 1.00 0.33 H new ATOM 0 HB3 PHE A 67 -3.166 -2.352 3.625 1.00 0.33 H new ATOM 0 HD1 PHE A 67 -2.245 -4.482 0.722 1.00 0.35 H new ATOM 0 HD2 PHE A 67 -4.924 -1.467 2.232 1.00 0.33 H new ATOM 0 HE1 PHE A 67 -3.764 -4.871 -1.210 1.00 0.38 H new ATOM 0 HE2 PHE A 67 -6.388 -1.782 0.243 1.00 0.35 H new ATOM 0 HZ PHE A 67 -5.827 -3.505 -1.456 1.00 0.37 H new ATOM 1031 N ALA A 68 -2.516 0.451 2.854 1.00 0.27 N ATOM 1032 CA ALA A 68 -3.145 1.715 2.491 1.00 0.27 C ATOM 1033 C ALA A 68 -2.174 2.697 1.809 1.00 0.25 C ATOM 1034 O ALA A 68 -2.421 3.171 0.701 1.00 0.31 O ATOM 1035 CB ALA A 68 -3.762 2.285 3.767 1.00 0.30 C ATOM 0 H ALA A 68 -2.516 0.269 3.858 1.00 0.27 H new ATOM 0 HA ALA A 68 -3.916 1.547 1.739 1.00 0.27 H new ATOM 0 HB1 ALA A 68 -4.246 3.236 3.544 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.500 1.585 4.159 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -2.980 2.442 4.510 1.00 0.30 H new ATOM 1041 N GLU A 69 -1.061 3.028 2.464 1.00 0.24 N ATOM 1042 CA GLU A 69 0.036 3.797 1.883 1.00 0.25 C ATOM 1043 C GLU A 69 0.567 3.131 0.617 1.00 0.26 C ATOM 1044 O GLU A 69 0.822 3.827 -0.365 1.00 0.26 O ATOM 1045 CB GLU A 69 1.122 4.079 2.936 1.00 0.45 C ATOM 1046 CG GLU A 69 1.871 2.838 3.436 1.00 1.27 C ATOM 1047 CD GLU A 69 3.187 2.554 2.720 1.00 2.62 C ATOM 1048 OE1 GLU A 69 3.435 3.171 1.662 1.00 3.44 O ATOM 1049 OE2 GLU A 69 3.949 1.736 3.276 1.00 3.73 O ATOM 0 H GLU A 69 -0.895 2.762 3.435 1.00 0.24 H new ATOM 0 HA GLU A 69 -0.341 4.770 1.568 1.00 0.25 H new ATOM 0 HB2 GLU A 69 1.845 4.777 2.514 1.00 0.45 H new ATOM 0 HB3 GLU A 69 0.660 4.576 3.789 1.00 0.45 H new ATOM 0 HG2 GLU A 69 2.071 2.956 4.501 1.00 1.27 H new ATOM 0 HG3 GLU A 69 1.220 1.970 3.328 1.00 1.27 H new ATOM 1056 N ALA A 70 0.652 1.798 0.580 1.00 0.28 N ATOM 1057 CA ALA A 70 1.056 1.126 -0.640 1.00 0.31 C ATOM 1058 C ALA A 70 0.112 1.486 -1.790 1.00 0.31 C ATOM 1059 O ALA A 70 0.597 1.763 -2.878 1.00 0.36 O ATOM 1060 CB ALA A 70 1.178 -0.384 -0.440 1.00 0.37 C ATOM 0 H ALA A 70 0.450 1.181 1.367 1.00 0.28 H new ATOM 0 HA ALA A 70 2.051 1.479 -0.910 1.00 0.31 H new ATOM 0 HB1 ALA A 70 1.482 -0.852 -1.376 1.00 0.37 H new ATOM 0 HB2 ALA A 70 1.924 -0.590 0.328 1.00 0.37 H new ATOM 0 HB3 ALA A 70 0.215 -0.789 -0.129 1.00 0.37 H new ATOM 1066 N PHE A 71 -1.211 1.534 -1.590 1.00 0.31 N ATOM 1067 CA PHE A 71 -2.126 1.991 -2.638 1.00 0.37 C ATOM 1068 C PHE A 71 -1.821 3.424 -3.062 1.00 0.34 C ATOM 1069 O PHE A 71 -1.725 3.687 -4.262 1.00 0.38 O ATOM 1070 CB PHE A 71 -3.594 1.870 -2.214 1.00 0.45 C ATOM 1071 CG PHE A 71 -4.541 2.523 -3.207 1.00 0.88 C ATOM 1072 CD1 PHE A 71 -4.689 1.981 -4.498 1.00 2.12 C ATOM 1073 CD2 PHE A 71 -5.209 3.718 -2.875 1.00 2.04 C ATOM 1074 CE1 PHE A 71 -5.506 2.622 -5.445 1.00 2.71 C ATOM 1075 CE2 PHE A 71 -6.035 4.354 -3.819 1.00 2.80 C ATOM 1076 CZ PHE A 71 -6.183 3.807 -5.104 1.00 2.70 C ATOM 0 H PHE A 71 -1.667 1.264 -0.719 1.00 0.31 H new ATOM 0 HA PHE A 71 -1.967 1.334 -3.493 1.00 0.37 H new ATOM 0 HB2 PHE A 71 -3.853 0.816 -2.108 1.00 0.45 H new ATOM 0 HB3 PHE A 71 -3.725 2.330 -1.235 1.00 0.45 H new ATOM 0 HD1 PHE A 71 -4.173 1.070 -4.761 1.00 2.12 H new ATOM 0 HD2 PHE A 71 -5.086 4.147 -1.892 1.00 2.04 H new ATOM 0 HE1 PHE A 71 -5.614 2.205 -6.435 1.00 2.71 H new ATOM 0 HE2 PHE A 71 -6.555 5.263 -3.556 1.00 2.80 H new ATOM 0 HZ PHE A 71 -6.816 4.296 -5.830 1.00 2.70 H new ATOM 1086 N ARG A 72 -1.696 4.353 -2.104 1.00 0.31 N ATOM 1087 CA ARG A 72 -1.364 5.751 -2.389 1.00 0.31 C ATOM 1088 C ARG A 72 -0.223 5.797 -3.409 1.00 0.30 C ATOM 1089 O ARG A 72 -0.399 6.281 -4.525 1.00 0.41 O ATOM 1090 CB ARG A 72 -1.028 6.482 -1.076 1.00 0.34 C ATOM 1091 CG ARG A 72 -0.312 7.824 -1.280 1.00 0.41 C ATOM 1092 CD ARG A 72 -0.011 8.485 0.070 1.00 0.64 C ATOM 1093 NE ARG A 72 1.354 9.033 0.118 1.00 0.73 N ATOM 1094 CZ ARG A 72 1.998 9.405 1.232 1.00 1.19 C ATOM 1095 NH1 ARG A 72 1.346 9.430 2.397 1.00 2.28 N ATOM 1096 NH2 ARG A 72 3.290 9.725 1.182 1.00 1.49 N ATOM 0 H ARG A 72 -1.823 4.154 -1.112 1.00 0.31 H new ATOM 0 HA ARG A 72 -2.215 6.270 -2.829 1.00 0.31 H new ATOM 0 HB2 ARG A 72 -1.950 6.653 -0.520 1.00 0.34 H new ATOM 0 HB3 ARG A 72 -0.401 5.836 -0.462 1.00 0.34 H new ATOM 0 HG2 ARG A 72 0.616 7.667 -1.829 1.00 0.41 H new ATOM 0 HG3 ARG A 72 -0.933 8.485 -1.885 1.00 0.41 H new ATOM 0 HD2 ARG A 72 -0.730 9.284 0.252 1.00 0.64 H new ATOM 0 HD3 ARG A 72 -0.138 7.754 0.869 1.00 0.64 H new ATOM 0 HE ARG A 72 1.849 9.138 -0.768 1.00 0.73 H new ATOM 0 HH11 ARG A 72 0.361 9.166 2.436 1.00 2.28 H new ATOM 0 HH12 ARG A 72 1.833 9.713 3.248 1.00 2.28 H new ATOM 0 HH21 ARG A 72 3.791 9.687 0.294 1.00 1.49 H new ATOM 0 HH22 ARG A 72 3.779 10.008 2.031 1.00 1.49 H new ATOM 1110 N LEU A 73 0.922 5.250 -3.017 1.00 0.26 N ATOM 1111 CA LEU A 73 2.156 5.224 -3.786 1.00 0.27 C ATOM 1112 C LEU A 73 1.966 4.490 -5.098 1.00 0.31 C ATOM 1113 O LEU A 73 2.530 4.887 -6.110 1.00 0.42 O ATOM 1114 CB LEU A 73 3.250 4.576 -2.947 1.00 0.29 C ATOM 1115 CG LEU A 73 3.802 5.394 -1.753 1.00 0.29 C ATOM 1116 CD1 LEU A 73 5.171 6.019 -2.062 1.00 0.40 C ATOM 1117 CD2 LEU A 73 2.914 6.524 -1.236 1.00 0.30 C ATOM 0 H LEU A 73 1.017 4.791 -2.111 1.00 0.26 H new ATOM 0 HA LEU A 73 2.449 6.245 -4.031 1.00 0.27 H new ATOM 0 HB2 LEU A 73 2.866 3.632 -2.561 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.084 4.335 -3.606 1.00 0.29 H new ATOM 0 HG LEU A 73 3.859 4.634 -0.974 1.00 0.29 H new ATOM 0 HD11 LEU A 73 5.518 6.583 -1.196 1.00 0.40 H new ATOM 0 HD12 LEU A 73 5.887 5.230 -2.292 1.00 0.40 H new ATOM 0 HD13 LEU A 73 5.081 6.688 -2.918 1.00 0.40 H new ATOM 0 HD21 LEU A 73 3.408 7.022 -0.401 1.00 0.30 H new ATOM 0 HD22 LEU A 73 2.739 7.244 -2.035 1.00 0.30 H new ATOM 0 HD23 LEU A 73 1.961 6.114 -0.902 1.00 0.30 H new ATOM 1129 N MET A 74 1.187 3.415 -5.098 1.00 0.34 N ATOM 1130 CA MET A 74 1.029 2.574 -6.270 1.00 0.45 C ATOM 1131 C MET A 74 0.330 3.325 -7.400 1.00 0.42 C ATOM 1132 O MET A 74 0.623 3.077 -8.573 1.00 0.45 O ATOM 1133 CB MET A 74 0.306 1.273 -5.899 1.00 0.76 C ATOM 1134 CG MET A 74 0.447 0.277 -7.040 1.00 1.04 C ATOM 1135 SD MET A 74 -0.881 0.283 -8.272 1.00 1.60 S ATOM 1136 CE MET A 74 -0.047 -0.664 -9.567 1.00 2.81 C ATOM 0 H MET A 74 0.651 3.106 -4.287 1.00 0.34 H new ATOM 0 HA MET A 74 2.017 2.305 -6.642 1.00 0.45 H new ATOM 0 HB2 MET A 74 0.728 0.857 -4.984 1.00 0.76 H new ATOM 0 HB3 MET A 74 -0.748 1.472 -5.703 1.00 0.76 H new ATOM 0 HG2 MET A 74 1.390 0.472 -7.551 1.00 1.04 H new ATOM 0 HG3 MET A 74 0.516 -0.724 -6.615 1.00 1.04 H new ATOM 0 HE1 MET A 74 -0.718 -0.786 -10.418 1.00 2.81 H new ATOM 0 HE2 MET A 74 0.850 -0.133 -9.886 1.00 2.81 H new ATOM 0 HE3 MET A 74 0.230 -1.644 -9.180 1.00 2.81 H new ATOM 1146 N HIS A 75 -0.589 4.240 -7.075 1.00 0.47 N ATOM 1147 CA HIS A 75 -1.260 5.040 -8.093 1.00 0.58 C ATOM 1148 C HIS A 75 -0.559 6.372 -8.353 1.00 0.58 C ATOM 1149 O HIS A 75 -0.914 7.009 -9.342 1.00 0.85 O ATOM 1150 CB HIS A 75 -2.739 5.270 -7.745 1.00 0.72 C ATOM 1151 CG HIS A 75 -2.948 6.364 -6.733 1.00 0.64 C ATOM 1152 ND1 HIS A 75 -2.691 7.709 -6.947 1.00 0.67 N ATOM 1153 CD2 HIS A 75 -3.263 6.181 -5.419 1.00 0.78 C ATOM 1154 CE1 HIS A 75 -2.781 8.327 -5.756 1.00 0.81 C ATOM 1155 NE2 HIS A 75 -3.173 7.428 -4.832 1.00 0.87 N ATOM 0 H HIS A 75 -0.881 4.441 -6.119 1.00 0.47 H new ATOM 0 HA HIS A 75 -1.207 4.462 -9.015 1.00 0.58 H new ATOM 0 HB2 HIS A 75 -3.285 5.517 -8.655 1.00 0.72 H new ATOM 0 HB3 HIS A 75 -3.163 4.343 -7.360 1.00 0.72 H new ATOM 0 HD1 HIS A 75 -2.474 8.148 -7.842 1.00 0.67 H new ATOM 0 HD2 HIS A 75 -3.528 5.252 -4.936 1.00 0.78 H new ATOM 0 HE1 HIS A 75 -2.574 9.371 -5.571 1.00 0.81 H new ATOM 1164 N SER A 76 0.274 6.878 -7.430 1.00 0.49 N ATOM 1165 CA SER A 76 0.843 8.219 -7.434 1.00 0.55 C ATOM 1166 C SER A 76 1.116 8.727 -8.834 1.00 0.57 C ATOM 1167 O SER A 76 1.945 8.196 -9.554 1.00 0.51 O ATOM 1168 CB SER A 76 2.101 8.251 -6.575 1.00 0.58 C ATOM 1169 OG SER A 76 1.698 8.187 -5.228 1.00 1.19 O ATOM 0 H SER A 76 0.579 6.330 -6.625 1.00 0.49 H new ATOM 0 HA SER A 76 0.105 8.896 -7.004 1.00 0.55 H new ATOM 0 HB2 SER A 76 2.753 7.413 -6.820 1.00 0.58 H new ATOM 0 HB3 SER A 76 2.669 9.162 -6.762 1.00 0.58 H new ATOM 0 HG SER A 76 2.314 8.713 -4.677 1.00 1.19 H new ATOM 1175 N THR A 77 0.385 9.768 -9.208 1.00 0.79 N ATOM 1176 CA THR A 77 0.458 10.410 -10.511 1.00 0.95 C ATOM 1177 C THR A 77 1.909 10.644 -10.920 1.00 0.87 C ATOM 1178 O THR A 77 2.285 10.420 -12.071 1.00 0.89 O ATOM 1179 CB THR A 77 -0.328 11.721 -10.440 1.00 1.23 C ATOM 1180 OG1 THR A 77 -0.149 12.303 -9.162 1.00 1.29 O ATOM 1181 CG2 THR A 77 -1.822 11.452 -10.630 1.00 1.43 C ATOM 0 H THR A 77 -0.299 10.203 -8.589 1.00 0.79 H new ATOM 0 HA THR A 77 0.020 9.766 -11.274 1.00 0.95 H new ATOM 0 HB THR A 77 0.032 12.387 -11.224 1.00 1.23 H new ATOM 0 HG1 THR A 77 -0.649 13.144 -9.113 1.00 1.29 H new ATOM 0 HG21 THR A 77 -2.371 12.392 -10.577 1.00 1.43 H new ATOM 0 HG22 THR A 77 -1.988 10.989 -11.603 1.00 1.43 H new ATOM 0 HG23 THR A 77 -2.174 10.782 -9.845 1.00 1.43 H new ATOM 1189 N ASP A 78 2.741 11.044 -9.960 1.00 0.83 N ATOM 1190 CA ASP A 78 4.176 10.990 -10.167 1.00 0.76 C ATOM 1191 C ASP A 78 4.635 9.538 -10.316 1.00 0.61 C ATOM 1192 O ASP A 78 4.811 8.809 -9.339 1.00 0.53 O ATOM 1193 CB ASP A 78 4.937 11.680 -9.038 1.00 0.86 C ATOM 1194 CG ASP A 78 6.429 11.413 -9.220 1.00 0.87 C ATOM 1195 OD1 ASP A 78 6.863 11.328 -10.396 1.00 1.87 O ATOM 1196 OD2 ASP A 78 7.102 11.191 -8.193 1.00 1.78 O ATOM 0 H ASP A 78 2.449 11.401 -9.051 1.00 0.83 H new ATOM 0 HA ASP A 78 4.399 11.529 -11.088 1.00 0.76 H new ATOM 0 HB2 ASP A 78 4.741 12.752 -9.050 1.00 0.86 H new ATOM 0 HB3 ASP A 78 4.601 11.305 -8.071 1.00 0.86 H new ATOM 1201 N HIS A 79 4.907 9.145 -11.562 1.00 0.59 N ATOM 1202 CA HIS A 79 5.488 7.852 -11.889 1.00 0.51 C ATOM 1203 C HIS A 79 6.671 7.510 -10.990 1.00 0.48 C ATOM 1204 O HIS A 79 6.859 6.345 -10.659 1.00 0.44 O ATOM 1205 CB HIS A 79 5.899 7.794 -13.366 1.00 0.58 C ATOM 1206 CG HIS A 79 7.128 8.611 -13.692 1.00 1.85 C ATOM 1207 ND1 HIS A 79 8.406 8.109 -13.869 1.00 3.21 N ATOM 1208 CD2 HIS A 79 7.186 9.973 -13.799 1.00 3.36 C ATOM 1209 CE1 HIS A 79 9.225 9.156 -14.087 1.00 4.34 C ATOM 1210 NE2 HIS A 79 8.506 10.297 -14.050 1.00 4.47 N ATOM 0 H HIS A 79 4.726 9.727 -12.379 1.00 0.59 H new ATOM 0 HA HIS A 79 4.717 7.102 -11.712 1.00 0.51 H new ATOM 0 HB2 HIS A 79 6.081 6.755 -13.642 1.00 0.58 H new ATOM 0 HB3 HIS A 79 5.068 8.145 -13.978 1.00 0.58 H new ATOM 0 HD2 HIS A 79 6.360 10.662 -13.705 1.00 3.36 H new ATOM 0 HE1 HIS A 79 10.289 9.092 -14.263 1.00 4.34 H new ATOM 0 HE2 HIS A 79 8.874 11.239 -14.184 1.00 4.47 H new ATOM 1219 N ALA A 80 7.501 8.492 -10.633 1.00 0.55 N ATOM 1220 CA ALA A 80 8.664 8.232 -9.805 1.00 0.61 C ATOM 1221 C ALA A 80 8.237 7.674 -8.456 1.00 0.58 C ATOM 1222 O ALA A 80 8.812 6.690 -8.004 1.00 0.58 O ATOM 1223 CB ALA A 80 9.489 9.496 -9.604 1.00 0.75 C ATOM 0 H ALA A 80 7.384 9.468 -10.906 1.00 0.55 H new ATOM 0 HA ALA A 80 9.283 7.496 -10.318 1.00 0.61 H new ATOM 0 HB1 ALA A 80 10.354 9.271 -8.980 1.00 0.75 H new ATOM 0 HB2 ALA A 80 9.827 9.868 -10.571 1.00 0.75 H new ATOM 0 HB3 ALA A 80 8.878 10.256 -9.117 1.00 0.75 H new ATOM 1229 N GLU A 81 7.245 8.287 -7.805 1.00 0.61 N ATOM 1230 CA GLU A 81 6.720 7.804 -6.535 1.00 0.60 C ATOM 1231 C GLU A 81 6.327 6.346 -6.620 1.00 0.51 C ATOM 1232 O GLU A 81 6.609 5.557 -5.717 1.00 0.51 O ATOM 1233 CB GLU A 81 5.570 8.674 -6.008 1.00 0.63 C ATOM 1234 CG GLU A 81 6.016 9.376 -4.721 1.00 0.73 C ATOM 1235 CD GLU A 81 4.908 10.222 -4.093 1.00 1.73 C ATOM 1236 OE1 GLU A 81 3.730 9.801 -4.185 1.00 3.13 O ATOM 1237 OE2 GLU A 81 5.258 11.252 -3.480 1.00 2.38 O ATOM 0 H GLU A 81 6.787 9.131 -8.147 1.00 0.61 H new ATOM 0 HA GLU A 81 7.527 7.886 -5.807 1.00 0.60 H new ATOM 0 HB2 GLU A 81 5.283 9.411 -6.758 1.00 0.63 H new ATOM 0 HB3 GLU A 81 4.692 8.058 -5.815 1.00 0.63 H new ATOM 0 HG2 GLU A 81 6.348 8.628 -4.001 1.00 0.73 H new ATOM 0 HG3 GLU A 81 6.874 10.012 -4.938 1.00 0.73 H new ATOM 1244 N ARG A 82 5.725 5.972 -7.743 1.00 0.45 N ATOM 1245 CA ARG A 82 5.342 4.584 -7.911 1.00 0.36 C ATOM 1246 C ARG A 82 6.603 3.742 -7.948 1.00 0.39 C ATOM 1247 O ARG A 82 6.751 2.836 -7.139 1.00 0.45 O ATOM 1248 CB ARG A 82 4.521 4.388 -9.178 1.00 0.35 C ATOM 1249 CG ARG A 82 3.248 5.223 -9.108 1.00 0.39 C ATOM 1250 CD ARG A 82 2.683 5.372 -10.509 1.00 0.49 C ATOM 1251 NE ARG A 82 1.723 4.309 -10.824 1.00 0.66 N ATOM 1252 CZ ARG A 82 0.720 4.403 -11.701 1.00 1.27 C ATOM 1253 NH1 ARG A 82 0.569 5.506 -12.436 1.00 2.46 N ATOM 1254 NH2 ARG A 82 -0.134 3.388 -11.831 1.00 1.34 N ATOM 0 H ARG A 82 5.499 6.589 -8.523 1.00 0.45 H new ATOM 0 HA ARG A 82 4.714 4.275 -7.075 1.00 0.36 H new ATOM 0 HB2 ARG A 82 5.108 4.677 -10.050 1.00 0.35 H new ATOM 0 HB3 ARG A 82 4.269 3.334 -9.298 1.00 0.35 H new ATOM 0 HG2 ARG A 82 2.518 4.744 -8.456 1.00 0.39 H new ATOM 0 HG3 ARG A 82 3.462 6.203 -8.681 1.00 0.39 H new ATOM 0 HD2 ARG A 82 2.195 6.342 -10.603 1.00 0.49 H new ATOM 0 HD3 ARG A 82 3.497 5.353 -11.233 1.00 0.49 H new ATOM 0 HE ARG A 82 1.830 3.422 -10.331 1.00 0.66 H new ATOM 0 HH11 ARG A 82 1.221 6.283 -12.330 1.00 2.46 H new ATOM 0 HH12 ARG A 82 -0.199 5.572 -13.104 1.00 2.46 H new ATOM 0 HH21 ARG A 82 -0.019 2.548 -11.263 1.00 1.34 H new ATOM 0 HH22 ARG A 82 -0.903 3.451 -12.498 1.00 1.34 H new ATOM 1268 N LEU A 83 7.524 4.040 -8.866 1.00 0.42 N ATOM 1269 CA LEU A 83 8.785 3.322 -8.987 1.00 0.47 C ATOM 1270 C LEU A 83 9.600 3.318 -7.703 1.00 0.46 C ATOM 1271 O LEU A 83 10.416 2.422 -7.535 1.00 0.47 O ATOM 1272 CB LEU A 83 9.654 3.848 -10.137 1.00 0.57 C ATOM 1273 CG LEU A 83 9.339 3.270 -11.524 1.00 0.55 C ATOM 1274 CD1 LEU A 83 8.951 1.792 -11.507 1.00 0.53 C ATOM 1275 CD2 LEU A 83 8.236 4.050 -12.237 1.00 0.52 C ATOM 0 H LEU A 83 7.412 4.790 -9.548 1.00 0.42 H new ATOM 0 HA LEU A 83 8.494 2.295 -9.206 1.00 0.47 H new ATOM 0 HB2 LEU A 83 9.548 4.932 -10.182 1.00 0.57 H new ATOM 0 HB3 LEU A 83 10.698 3.639 -9.905 1.00 0.57 H new ATOM 0 HG LEU A 83 10.278 3.368 -12.069 1.00 0.55 H new ATOM 0 HD11 LEU A 83 8.744 1.458 -12.524 1.00 0.53 H new ATOM 0 HD12 LEU A 83 9.771 1.205 -11.093 1.00 0.53 H new ATOM 0 HD13 LEU A 83 8.061 1.656 -10.892 1.00 0.53 H new ATOM 0 HD21 LEU A 83 8.048 3.604 -13.214 1.00 0.52 H new ATOM 0 HD22 LEU A 83 7.324 4.017 -11.641 1.00 0.52 H new ATOM 0 HD23 LEU A 83 8.548 5.086 -12.365 1.00 0.52 H new ATOM 1287 N LYS A 84 9.420 4.271 -6.792 1.00 0.46 N ATOM 1288 CA LYS A 84 10.094 4.197 -5.506 1.00 0.50 C ATOM 1289 C LYS A 84 9.525 3.029 -4.723 1.00 0.46 C ATOM 1290 O LYS A 84 10.294 2.241 -4.189 1.00 0.51 O ATOM 1291 CB LYS A 84 9.963 5.530 -4.765 1.00 0.59 C ATOM 1292 CG LYS A 84 11.060 6.485 -5.249 1.00 0.72 C ATOM 1293 CD LYS A 84 10.554 7.926 -5.279 1.00 1.16 C ATOM 1294 CE LYS A 84 11.717 8.875 -5.581 1.00 1.06 C ATOM 1295 NZ LYS A 84 11.291 10.292 -5.561 1.00 1.65 N ATOM 0 H LYS A 84 8.823 5.088 -6.919 1.00 0.46 H new ATOM 0 HA LYS A 84 11.161 4.022 -5.640 1.00 0.50 H new ATOM 0 HB2 LYS A 84 8.980 5.965 -4.945 1.00 0.59 H new ATOM 0 HB3 LYS A 84 10.050 5.372 -3.690 1.00 0.59 H new ATOM 0 HG2 LYS A 84 11.926 6.413 -4.591 1.00 0.72 H new ATOM 0 HG3 LYS A 84 11.391 6.191 -6.245 1.00 0.72 H new ATOM 0 HD2 LYS A 84 9.778 8.033 -6.037 1.00 1.16 H new ATOM 0 HD3 LYS A 84 10.102 8.183 -4.321 1.00 1.16 H new ATOM 0 HE2 LYS A 84 12.509 8.723 -4.848 1.00 1.06 H new ATOM 0 HE3 LYS A 84 12.137 8.636 -6.558 1.00 1.06 H new ATOM 0 HZ1 LYS A 84 12.107 10.903 -5.770 1.00 1.65 H new ATOM 0 HZ2 LYS A 84 10.553 10.443 -6.278 1.00 1.65 H new ATOM 0 HZ3 LYS A 84 10.914 10.528 -4.621 1.00 1.65 H new ATOM 1309 N VAL A 85 8.204 2.867 -4.687 1.00 0.41 N ATOM 1310 CA VAL A 85 7.635 1.656 -4.116 1.00 0.36 C ATOM 1311 C VAL A 85 8.113 0.429 -4.875 1.00 0.37 C ATOM 1312 O VAL A 85 8.626 -0.481 -4.250 1.00 0.42 O ATOM 1313 CB VAL A 85 6.107 1.749 -4.001 1.00 0.33 C ATOM 1314 CG1 VAL A 85 5.416 0.409 -3.723 1.00 0.34 C ATOM 1315 CG2 VAL A 85 5.851 2.677 -2.820 1.00 0.39 C ATOM 0 H VAL A 85 7.525 3.542 -5.038 1.00 0.41 H new ATOM 0 HA VAL A 85 7.998 1.549 -3.094 1.00 0.36 H new ATOM 0 HB VAL A 85 5.702 2.100 -4.950 1.00 0.33 H new ATOM 0 HG11 VAL A 85 4.339 0.562 -3.656 1.00 0.34 H new ATOM 0 HG12 VAL A 85 5.634 -0.288 -4.532 1.00 0.34 H new ATOM 0 HG13 VAL A 85 5.783 -0.001 -2.782 1.00 0.34 H new ATOM 0 HG21 VAL A 85 4.777 2.793 -2.675 1.00 0.39 H new ATOM 0 HG22 VAL A 85 6.295 2.252 -1.920 1.00 0.39 H new ATOM 0 HG23 VAL A 85 6.298 3.651 -3.019 1.00 0.39 H new ATOM 1325 N GLN A 86 7.969 0.356 -6.196 1.00 0.40 N ATOM 1326 CA GLN A 86 8.247 -0.890 -6.901 1.00 0.42 C ATOM 1327 C GLN A 86 9.703 -1.316 -6.706 1.00 0.44 C ATOM 1328 O GLN A 86 9.988 -2.475 -6.430 1.00 0.49 O ATOM 1329 CB GLN A 86 7.911 -0.757 -8.398 1.00 0.47 C ATOM 1330 CG GLN A 86 6.500 -0.209 -8.654 1.00 1.70 C ATOM 1331 CD GLN A 86 6.116 -0.187 -10.129 1.00 2.65 C ATOM 1332 OE1 GLN A 86 6.781 -0.762 -10.980 1.00 2.34 O ATOM 1333 NE2 GLN A 86 5.047 0.525 -10.466 1.00 4.31 N ATOM 0 H GLN A 86 7.667 1.129 -6.789 1.00 0.40 H new ATOM 0 HA GLN A 86 7.610 -1.667 -6.477 1.00 0.42 H new ATOM 0 HB2 GLN A 86 8.641 -0.099 -8.871 1.00 0.47 H new ATOM 0 HB3 GLN A 86 8.007 -1.733 -8.873 1.00 0.47 H new ATOM 0 HG2 GLN A 86 5.778 -0.816 -8.108 1.00 1.70 H new ATOM 0 HG3 GLN A 86 6.433 0.803 -8.254 1.00 1.70 H new ATOM 0 HE21 GLN A 86 4.502 0.999 -9.746 1.00 4.31 H new ATOM 0 HE22 GLN A 86 4.771 0.598 -11.445 1.00 4.31 H new ATOM 1342 N LYS A 87 10.638 -0.378 -6.826 1.00 0.46 N ATOM 1343 CA LYS A 87 12.051 -0.606 -6.583 1.00 0.53 C ATOM 1344 C LYS A 87 12.281 -1.070 -5.147 1.00 0.53 C ATOM 1345 O LYS A 87 12.974 -2.056 -4.922 1.00 0.57 O ATOM 1346 CB LYS A 87 12.813 0.691 -6.894 1.00 0.65 C ATOM 1347 CG LYS A 87 14.299 0.531 -6.575 1.00 0.77 C ATOM 1348 CD LYS A 87 15.112 1.739 -7.047 1.00 0.81 C ATOM 1349 CE LYS A 87 16.411 1.221 -7.666 1.00 1.82 C ATOM 1350 NZ LYS A 87 17.317 2.319 -8.066 1.00 2.22 N ATOM 0 H LYS A 87 10.425 0.581 -7.101 1.00 0.46 H new ATOM 0 HA LYS A 87 12.422 -1.399 -7.232 1.00 0.53 H new ATOM 0 HB2 LYS A 87 12.687 0.950 -7.945 1.00 0.65 H new ATOM 0 HB3 LYS A 87 12.397 1.513 -6.311 1.00 0.65 H new ATOM 0 HG2 LYS A 87 14.429 0.402 -5.500 1.00 0.77 H new ATOM 0 HG3 LYS A 87 14.679 -0.372 -7.052 1.00 0.77 H new ATOM 0 HD2 LYS A 87 14.546 2.318 -7.777 1.00 0.81 H new ATOM 0 HD3 LYS A 87 15.327 2.404 -6.211 1.00 0.81 H new ATOM 0 HE2 LYS A 87 16.920 0.575 -6.951 1.00 1.82 H new ATOM 0 HE3 LYS A 87 16.177 0.610 -8.538 1.00 1.82 H new ATOM 0 HZ1 LYS A 87 18.184 1.920 -8.480 1.00 2.22 H new ATOM 0 HZ2 LYS A 87 16.843 2.922 -8.769 1.00 2.22 H new ATOM 0 HZ3 LYS A 87 17.562 2.888 -7.231 1.00 2.22 H new ATOM 1364 N ASN A 88 11.740 -0.335 -4.178 1.00 0.52 N ATOM 1365 CA ASN A 88 11.981 -0.588 -2.762 1.00 0.56 C ATOM 1366 C ASN A 88 11.142 -1.761 -2.252 1.00 0.61 C ATOM 1367 O ASN A 88 11.304 -2.168 -1.105 1.00 0.92 O ATOM 1368 CB ASN A 88 11.660 0.665 -1.932 1.00 0.60 C ATOM 1369 CG ASN A 88 12.539 1.867 -2.273 1.00 0.70 C ATOM 1370 OD1 ASN A 88 13.412 1.812 -3.134 1.00 0.95 O ATOM 1371 ND2 ASN A 88 12.323 2.988 -1.596 1.00 1.15 N ATOM 0 H ASN A 88 11.120 0.455 -4.355 1.00 0.52 H new ATOM 0 HA ASN A 88 13.035 -0.842 -2.651 1.00 0.56 H new ATOM 0 HB2 ASN A 88 10.615 0.934 -2.086 1.00 0.60 H new ATOM 0 HB3 ASN A 88 11.776 0.429 -0.874 1.00 0.60 H new ATOM 0 HD21 ASN A 88 12.886 3.817 -1.789 1.00 1.15 H new ATOM 0 HD22 ASN A 88 11.594 3.021 -0.883 1.00 1.15 H new ATOM 1378 N ALA A 89 10.216 -2.268 -3.067 1.00 0.43 N ATOM 1379 CA ALA A 89 9.247 -3.277 -2.697 1.00 0.40 C ATOM 1380 C ALA A 89 8.722 -3.961 -3.960 1.00 0.41 C ATOM 1381 O ALA A 89 7.555 -3.792 -4.340 1.00 0.36 O ATOM 1382 CB ALA A 89 8.087 -2.619 -1.963 1.00 0.36 C ATOM 0 H ALA A 89 10.125 -1.970 -4.038 1.00 0.43 H new ATOM 0 HA ALA A 89 9.718 -4.015 -2.048 1.00 0.40 H new ATOM 0 HB1 ALA A 89 7.356 -3.378 -1.684 1.00 0.36 H new ATOM 0 HB2 ALA A 89 8.458 -2.124 -1.065 1.00 0.36 H new ATOM 0 HB3 ALA A 89 7.615 -1.883 -2.614 1.00 0.36 H new ATOM 1388 N PRO A 90 9.567 -4.752 -4.631 1.00 0.56 N ATOM 1389 CA PRO A 90 9.206 -5.394 -5.883 1.00 0.61 C ATOM 1390 C PRO A 90 8.023 -6.340 -5.685 1.00 0.77 C ATOM 1391 O PRO A 90 7.263 -6.591 -6.620 1.00 1.74 O ATOM 1392 CB PRO A 90 10.486 -6.085 -6.365 1.00 0.64 C ATOM 1393 CG PRO A 90 11.320 -6.267 -5.095 1.00 0.69 C ATOM 1394 CD PRO A 90 10.928 -5.065 -4.240 1.00 0.65 C ATOM 0 HA PRO A 90 8.860 -4.691 -6.641 1.00 0.61 H new ATOM 0 HB2 PRO A 90 10.267 -7.043 -6.838 1.00 0.64 H new ATOM 0 HB3 PRO A 90 11.012 -5.478 -7.102 1.00 0.64 H new ATOM 0 HG2 PRO A 90 11.091 -7.208 -4.595 1.00 0.69 H new ATOM 0 HG3 PRO A 90 12.388 -6.274 -5.313 1.00 0.69 H new ATOM 0 HD2 PRO A 90 10.989 -5.300 -3.177 1.00 0.65 H new ATOM 0 HD3 PRO A 90 11.594 -4.220 -4.418 1.00 0.65 H new ATOM 1402 N LYS A 91 7.841 -6.853 -4.467 1.00 0.83 N ATOM 1403 CA LYS A 91 6.735 -7.727 -4.131 1.00 0.77 C ATOM 1404 C LYS A 91 5.478 -6.914 -3.846 1.00 0.66 C ATOM 1405 O LYS A 91 4.439 -7.194 -4.443 1.00 0.74 O ATOM 1406 CB LYS A 91 7.160 -8.618 -2.953 1.00 0.83 C ATOM 1407 CG LYS A 91 7.174 -10.088 -3.380 1.00 2.10 C ATOM 1408 CD LYS A 91 8.186 -10.877 -2.544 1.00 1.94 C ATOM 1409 CE LYS A 91 8.240 -12.344 -2.983 1.00 3.48 C ATOM 1410 NZ LYS A 91 8.637 -12.488 -4.402 1.00 4.79 N ATOM 0 H LYS A 91 8.468 -6.667 -3.684 1.00 0.83 H new ATOM 0 HA LYS A 91 6.485 -8.375 -4.971 1.00 0.77 H new ATOM 0 HB2 LYS A 91 8.150 -8.324 -2.604 1.00 0.83 H new ATOM 0 HB3 LYS A 91 6.473 -8.481 -2.118 1.00 0.83 H new ATOM 0 HG2 LYS A 91 6.180 -10.518 -3.260 1.00 2.10 H new ATOM 0 HG3 LYS A 91 7.428 -10.164 -4.437 1.00 2.10 H new ATOM 0 HD2 LYS A 91 9.174 -10.428 -2.644 1.00 1.94 H new ATOM 0 HD3 LYS A 91 7.915 -10.819 -1.490 1.00 1.94 H new ATOM 0 HE2 LYS A 91 8.947 -12.884 -2.353 1.00 3.48 H new ATOM 0 HE3 LYS A 91 7.263 -12.803 -2.832 1.00 3.48 H new ATOM 0 HZ1 LYS A 91 8.890 -13.478 -4.593 1.00 4.79 H new ATOM 0 HZ2 LYS A 91 7.844 -12.209 -5.014 1.00 4.79 H new ATOM 0 HZ3 LYS A 91 9.456 -11.878 -4.597 1.00 4.79 H new ATOM 1424 N THR A 92 5.529 -5.924 -2.949 1.00 0.53 N ATOM 1425 CA THR A 92 4.321 -5.180 -2.577 1.00 0.45 C ATOM 1426 C THR A 92 3.641 -4.582 -3.801 1.00 0.55 C ATOM 1427 O THR A 92 2.419 -4.623 -3.903 1.00 0.60 O ATOM 1428 CB THR A 92 4.644 -4.082 -1.562 1.00 0.29 C ATOM 1429 OG1 THR A 92 5.609 -4.576 -0.677 1.00 0.35 O ATOM 1430 CG2 THR A 92 3.442 -3.683 -0.705 1.00 0.29 C ATOM 0 H THR A 92 6.379 -5.622 -2.473 1.00 0.53 H new ATOM 0 HA THR A 92 3.632 -5.887 -2.115 1.00 0.45 H new ATOM 0 HB THR A 92 4.974 -3.212 -2.130 1.00 0.29 H new ATOM 0 HG1 THR A 92 5.682 -3.977 0.095 1.00 0.35 H new ATOM 0 HG21 THR A 92 3.737 -2.901 -0.006 1.00 0.29 H new ATOM 0 HG22 THR A 92 2.644 -3.313 -1.348 1.00 0.29 H new ATOM 0 HG23 THR A 92 3.087 -4.551 -0.149 1.00 0.29 H new ATOM 1438 N PHE A 93 4.424 -4.064 -4.748 1.00 0.62 N ATOM 1439 CA PHE A 93 3.909 -3.553 -6.010 1.00 0.84 C ATOM 1440 C PHE A 93 2.967 -4.514 -6.680 1.00 0.73 C ATOM 1441 O PHE A 93 1.785 -4.225 -6.874 1.00 0.68 O ATOM 1442 CB PHE A 93 5.087 -3.284 -6.943 1.00 1.08 C ATOM 1443 CG PHE A 93 4.748 -3.167 -8.423 1.00 2.08 C ATOM 1444 CD1 PHE A 93 3.654 -2.390 -8.856 1.00 2.26 C ATOM 1445 CD2 PHE A 93 5.506 -3.886 -9.366 1.00 3.69 C ATOM 1446 CE1 PHE A 93 3.320 -2.339 -10.222 1.00 3.23 C ATOM 1447 CE2 PHE A 93 5.175 -3.828 -10.731 1.00 4.64 C ATOM 1448 CZ PHE A 93 4.083 -3.055 -11.159 1.00 4.19 C ATOM 0 H PHE A 93 5.437 -3.989 -4.657 1.00 0.62 H new ATOM 0 HA PHE A 93 3.350 -2.641 -5.797 1.00 0.84 H new ATOM 0 HB2 PHE A 93 5.573 -2.361 -6.627 1.00 1.08 H new ATOM 0 HB3 PHE A 93 5.815 -4.086 -6.819 1.00 1.08 H new ATOM 0 HD1 PHE A 93 3.071 -1.833 -8.138 1.00 2.26 H new ATOM 0 HD2 PHE A 93 6.344 -4.484 -9.040 1.00 3.69 H new ATOM 0 HE1 PHE A 93 2.477 -1.749 -10.550 1.00 3.23 H new ATOM 0 HE2 PHE A 93 5.761 -4.379 -11.452 1.00 4.64 H new ATOM 0 HZ PHE A 93 3.830 -3.011 -12.208 1.00 4.19 H new ATOM 1458 N GLN A 94 3.540 -5.639 -7.076 1.00 0.76 N ATOM 1459 CA GLN A 94 2.792 -6.654 -7.771 1.00 0.72 C ATOM 1460 C GLN A 94 1.558 -7.039 -6.951 1.00 0.68 C ATOM 1461 O GLN A 94 0.526 -7.383 -7.518 1.00 0.63 O ATOM 1462 CB GLN A 94 3.715 -7.843 -8.058 1.00 0.79 C ATOM 1463 CG GLN A 94 2.911 -9.011 -8.627 1.00 1.00 C ATOM 1464 CD GLN A 94 3.813 -10.116 -9.167 1.00 1.06 C ATOM 1465 OE1 GLN A 94 4.796 -10.496 -8.544 1.00 1.18 O ATOM 1466 NE2 GLN A 94 3.492 -10.658 -10.336 1.00 1.51 N ATOM 0 H GLN A 94 4.523 -5.865 -6.924 1.00 0.76 H new ATOM 0 HA GLN A 94 2.428 -6.282 -8.729 1.00 0.72 H new ATOM 0 HB2 GLN A 94 4.491 -7.548 -8.764 1.00 0.79 H new ATOM 0 HB3 GLN A 94 4.219 -8.151 -7.142 1.00 0.79 H new ATOM 0 HG2 GLN A 94 2.264 -9.418 -7.850 1.00 1.00 H new ATOM 0 HG3 GLN A 94 2.262 -8.650 -9.425 1.00 1.00 H new ATOM 0 HE21 GLN A 94 2.669 -10.329 -10.842 1.00 1.51 H new ATOM 0 HE22 GLN A 94 4.068 -11.403 -10.728 1.00 1.51 H new ATOM 1475 N PHE A 95 1.661 -6.976 -5.624 1.00 0.76 N ATOM 1476 CA PHE A 95 0.621 -7.450 -4.730 1.00 0.82 C ATOM 1477 C PHE A 95 -0.613 -6.550 -4.821 1.00 0.78 C ATOM 1478 O PHE A 95 -1.702 -7.007 -5.162 1.00 0.76 O ATOM 1479 CB PHE A 95 1.187 -7.533 -3.309 1.00 1.04 C ATOM 1480 CG PHE A 95 0.456 -8.538 -2.457 1.00 1.31 C ATOM 1481 CD1 PHE A 95 -0.814 -8.225 -1.952 1.00 1.35 C ATOM 1482 CD2 PHE A 95 1.029 -9.798 -2.213 1.00 1.71 C ATOM 1483 CE1 PHE A 95 -1.515 -9.181 -1.193 1.00 1.62 C ATOM 1484 CE2 PHE A 95 0.340 -10.745 -1.437 1.00 2.03 C ATOM 1485 CZ PHE A 95 -0.933 -10.436 -0.929 1.00 1.93 C ATOM 0 H PHE A 95 2.474 -6.592 -5.143 1.00 0.76 H new ATOM 0 HA PHE A 95 0.296 -8.449 -5.022 1.00 0.82 H new ATOM 0 HB2 PHE A 95 2.243 -7.800 -3.356 1.00 1.04 H new ATOM 0 HB3 PHE A 95 1.128 -6.551 -2.839 1.00 1.04 H new ATOM 0 HD1 PHE A 95 -1.252 -7.257 -2.144 1.00 1.35 H new ATOM 0 HD2 PHE A 95 1.999 -10.038 -2.622 1.00 1.71 H new ATOM 0 HE1 PHE A 95 -2.500 -8.952 -0.813 1.00 1.62 H new ATOM 0 HE2 PHE A 95 0.787 -11.707 -1.232 1.00 2.03 H new ATOM 0 HZ PHE A 95 -1.467 -11.163 -0.335 1.00 1.93 H new ATOM 1495 N ILE A 96 -0.445 -5.257 -4.538 1.00 0.83 N ATOM 1496 CA ILE A 96 -1.472 -4.243 -4.732 1.00 0.91 C ATOM 1497 C ILE A 96 -2.080 -4.377 -6.126 1.00 0.78 C ATOM 1498 O ILE A 96 -3.298 -4.329 -6.266 1.00 0.92 O ATOM 1499 CB ILE A 96 -0.884 -2.833 -4.513 1.00 1.07 C ATOM 1500 CG1 ILE A 96 -0.299 -2.605 -3.114 1.00 1.55 C ATOM 1501 CG2 ILE A 96 -1.921 -1.745 -4.826 1.00 1.14 C ATOM 1502 CD1 ILE A 96 -1.291 -2.958 -2.020 1.00 0.91 C ATOM 0 H ILE A 96 0.426 -4.883 -4.161 1.00 0.83 H new ATOM 0 HA ILE A 96 -2.264 -4.392 -3.998 1.00 0.91 H new ATOM 0 HB ILE A 96 -0.051 -2.764 -5.212 1.00 1.07 H new ATOM 0 HG12 ILE A 96 0.602 -3.207 -2.995 1.00 1.55 H new ATOM 0 HG13 ILE A 96 -0.001 -1.562 -3.011 1.00 1.55 H new ATOM 0 HG21 ILE A 96 -1.478 -0.763 -4.663 1.00 1.14 H new ATOM 0 HG22 ILE A 96 -2.237 -1.832 -5.865 1.00 1.14 H new ATOM 0 HG23 ILE A 96 -2.785 -1.867 -4.172 1.00 1.14 H new ATOM 0 HD11 ILE A 96 -0.836 -2.782 -1.045 1.00 0.91 H new ATOM 0 HD12 ILE A 96 -2.181 -2.338 -2.122 1.00 0.91 H new ATOM 0 HD13 ILE A 96 -1.569 -4.008 -2.106 1.00 0.91 H new ATOM 1514 N ASN A 97 -1.247 -4.523 -7.158 1.00 0.59 N ATOM 1515 CA ASN A 97 -1.727 -4.576 -8.534 1.00 0.56 C ATOM 1516 C ASN A 97 -2.598 -5.815 -8.782 1.00 0.63 C ATOM 1517 O ASN A 97 -3.533 -5.765 -9.574 1.00 0.78 O ATOM 1518 CB ASN A 97 -0.533 -4.523 -9.498 1.00 0.52 C ATOM 1519 CG ASN A 97 -0.891 -3.874 -10.830 1.00 0.75 C ATOM 1520 OD1 ASN A 97 -1.993 -3.394 -11.045 1.00 1.73 O ATOM 1521 ND2 ASN A 97 0.072 -3.778 -11.738 1.00 1.48 N ATOM 0 H ASN A 97 -0.235 -4.607 -7.063 1.00 0.59 H new ATOM 0 HA ASN A 97 -2.362 -3.709 -8.716 1.00 0.56 H new ATOM 0 HB2 ASN A 97 0.281 -3.967 -9.033 1.00 0.52 H new ATOM 0 HB3 ASN A 97 -0.168 -5.534 -9.676 1.00 0.52 H new ATOM 0 HD21 ASN A 97 -0.106 -3.301 -12.622 1.00 1.48 H new ATOM 0 HD22 ASN A 97 0.990 -4.181 -11.552 1.00 1.48 H new ATOM 1528 N ASP A 98 -2.306 -6.931 -8.106 1.00 0.60 N ATOM 1529 CA ASP A 98 -3.123 -8.144 -8.166 1.00 0.66 C ATOM 1530 C ASP A 98 -4.524 -7.838 -7.644 1.00 0.80 C ATOM 1531 O ASP A 98 -5.530 -8.246 -8.221 1.00 0.94 O ATOM 1532 CB ASP A 98 -2.485 -9.255 -7.311 1.00 0.66 C ATOM 1533 CG ASP A 98 -2.921 -10.662 -7.729 1.00 0.88 C ATOM 1534 OD1 ASP A 98 -2.908 -10.920 -8.953 1.00 1.82 O ATOM 1535 OD2 ASP A 98 -3.198 -11.483 -6.823 1.00 2.06 O ATOM 0 H ASP A 98 -1.491 -7.017 -7.499 1.00 0.60 H new ATOM 0 HA ASP A 98 -3.183 -8.483 -9.200 1.00 0.66 H new ATOM 0 HB2 ASP A 98 -1.400 -9.182 -7.382 1.00 0.66 H new ATOM 0 HB3 ASP A 98 -2.747 -9.096 -6.265 1.00 0.66 H new