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= 0.274 K(o=0.68,f=-2.2!) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.408 K(o=0.68,f=-1.6!) USER MOD Single : A 16 HIS : no HD1:sc= 0.305 K(o=0.31,f=-3.2!) USER MOD Single : A 20 HIS : no HE2:sc= -1.51 X(o=-1.5,f=-1.8) USER MOD Single : A 49 LYS NZ :NH3+ 170:sc= -0.567 (180deg=-0.813) USER MOD Single : A 53 SER OG : rot -59:sc= 0.449 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00182 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 149:sc= 0.67 USER MOD Single : A 62 ASN : amide:sc= -0.385 K(o=-0.39,f=-1.7!) USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HE2:sc= -1.77 K(o=-1.8,f=-5.2!) USER MOD Single : A 76 SER OG : rot -161:sc= 0.838 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0338 USER MOD Single : A 79 HIS : no HD1:sc=-0.000586 X(o=-0.00059,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -168:sc=-0.00177 (180deg=-0.127) USER MOD Single : A 86 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -162:sc= 1.75 (180deg=1.35) USER MOD Single : A 92 THR OG1 : rot -88:sc= -0.945 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 97 ASN : amide:sc= 0.413 X(o=0.41,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.166 11.417 1.797 1.00 0.51 N ATOM 184 CA PHE A 14 -7.452 10.973 1.279 1.00 0.54 C ATOM 185 C PHE A 14 -7.300 9.676 0.498 1.00 0.46 C ATOM 186 O PHE A 14 -8.063 8.742 0.706 1.00 0.52 O ATOM 187 CB PHE A 14 -8.090 12.073 0.422 1.00 0.62 C ATOM 188 CG PHE A 14 -9.536 11.878 -0.008 1.00 0.86 C ATOM 189 CD1 PHE A 14 -10.390 10.943 0.617 1.00 1.94 C ATOM 190 CD2 PHE A 14 -10.049 12.703 -1.026 1.00 1.91 C ATOM 191 CE1 PHE A 14 -11.737 10.844 0.226 1.00 2.19 C ATOM 192 CE2 PHE A 14 -11.394 12.602 -1.419 1.00 2.32 C ATOM 193 CZ PHE A 14 -12.241 11.674 -0.790 1.00 1.87 C ATOM 0 HA PHE A 14 -8.117 10.774 2.119 1.00 0.54 H new ATOM 0 HB2 PHE A 14 -8.027 13.010 0.976 1.00 0.62 H new ATOM 0 HB3 PHE A 14 -7.485 12.193 -0.477 1.00 0.62 H new ATOM 0 HD1 PHE A 14 -10.007 10.302 1.398 1.00 1.94 H new ATOM 0 HD2 PHE A 14 -9.403 13.420 -1.510 1.00 1.91 H new ATOM 0 HE1 PHE A 14 -12.386 10.128 0.708 1.00 2.19 H new ATOM 0 HE2 PHE A 14 -11.777 13.237 -2.204 1.00 2.32 H new ATOM 0 HZ PHE A 14 -13.277 11.599 -1.087 1.00 1.87 H new ATOM 203 N ILE A 15 -6.306 9.589 -0.382 1.00 0.42 N ATOM 204 CA ILE A 15 -6.053 8.359 -1.113 1.00 0.43 C ATOM 205 C ILE A 15 -5.458 7.247 -0.243 1.00 0.40 C ATOM 206 O ILE A 15 -5.687 6.082 -0.552 1.00 0.40 O ATOM 207 CB ILE A 15 -5.160 8.633 -2.313 1.00 0.43 C ATOM 208 CG1 ILE A 15 -3.788 9.089 -1.814 1.00 0.36 C ATOM 209 CG2 ILE A 15 -5.848 9.632 -3.249 1.00 0.51 C ATOM 210 CD1 ILE A 15 -3.021 9.881 -2.849 1.00 0.58 C ATOM 0 H ILE A 15 -5.668 10.353 -0.603 1.00 0.42 H new ATOM 0 HA ILE A 15 -7.022 7.995 -1.454 1.00 0.43 H new ATOM 0 HB ILE A 15 -4.997 7.731 -2.904 1.00 0.43 H new ATOM 0 HG12 ILE A 15 -3.916 9.698 -0.919 1.00 0.36 H new ATOM 0 HG13 ILE A 15 -3.203 8.216 -1.525 1.00 0.36 H new ATOM 0 HG21 ILE A 15 -5.206 9.827 -4.108 1.00 0.51 H new ATOM 0 HG22 ILE A 15 -6.796 9.217 -3.591 1.00 0.51 H new ATOM 0 HG23 ILE A 15 -6.032 10.564 -2.715 1.00 0.51 H new ATOM 0 HD11 ILE A 15 -2.056 10.178 -2.438 1.00 0.58 H new ATOM 0 HD12 ILE A 15 -2.865 9.266 -3.735 1.00 0.58 H new ATOM 0 HD13 ILE A 15 -3.589 10.771 -3.120 1.00 0.58 H new ATOM 222 N HIS A 16 -4.686 7.557 0.809 1.00 0.38 N ATOM 223 CA HIS A 16 -4.197 6.528 1.727 1.00 0.39 C ATOM 224 C HIS A 16 -5.435 5.847 2.321 1.00 0.41 C ATOM 225 O HIS A 16 -5.651 4.648 2.171 1.00 0.40 O ATOM 226 CB HIS A 16 -3.279 7.160 2.805 1.00 0.44 C ATOM 227 CG HIS A 16 -2.801 6.313 3.979 1.00 0.45 C ATOM 228 ND1 HIS A 16 -1.476 6.048 4.284 1.00 0.55 N ATOM 229 CD2 HIS A 16 -3.543 5.948 5.076 1.00 0.51 C ATOM 230 CE1 HIS A 16 -1.419 5.525 5.526 1.00 0.50 C ATOM 231 NE2 HIS A 16 -2.663 5.455 6.034 1.00 0.53 N ATOM 0 H HIS A 16 -4.391 8.505 1.041 1.00 0.38 H new ATOM 0 HA HIS A 16 -3.583 5.784 1.219 1.00 0.39 H new ATOM 0 HB2 HIS A 16 -2.394 7.541 2.296 1.00 0.44 H new ATOM 0 HB3 HIS A 16 -3.805 8.021 3.217 1.00 0.44 H new ATOM 0 HD2 HIS A 16 -4.615 6.029 5.176 1.00 0.51 H new ATOM 0 HE1 HIS A 16 -0.518 5.212 6.032 1.00 0.50 H new ATOM 0 HE2 HIS A 16 -2.916 5.103 6.957 1.00 0.53 H new ATOM 240 N GLU A 17 -6.287 6.651 2.957 1.00 0.48 N ATOM 241 CA GLU A 17 -7.580 6.282 3.509 1.00 0.48 C ATOM 242 C GLU A 17 -8.389 5.489 2.484 1.00 0.49 C ATOM 243 O GLU A 17 -8.962 4.465 2.829 1.00 0.52 O ATOM 244 CB GLU A 17 -8.349 7.545 3.925 1.00 0.49 C ATOM 245 CG GLU A 17 -7.660 8.395 5.002 1.00 0.76 C ATOM 246 CD GLU A 17 -8.253 9.808 4.998 1.00 1.52 C ATOM 247 OE1 GLU A 17 -9.464 9.948 5.277 1.00 1.99 O ATOM 248 OE2 GLU A 17 -7.552 10.784 4.638 1.00 2.65 O ATOM 0 H GLU A 17 -6.075 7.637 3.107 1.00 0.48 H new ATOM 0 HA GLU A 17 -7.422 5.655 4.387 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -8.508 8.163 3.042 1.00 0.49 H new ATOM 0 HB3 GLU A 17 -9.333 7.250 4.290 1.00 0.49 H new ATOM 0 HG2 GLU A 17 -7.793 7.937 5.982 1.00 0.76 H new ATOM 0 HG3 GLU A 17 -6.587 8.439 4.814 1.00 0.76 H new ATOM 255 N PHE A 18 -8.427 5.932 1.227 1.00 0.49 N ATOM 256 CA PHE A 18 -9.161 5.261 0.161 1.00 0.55 C ATOM 257 C PHE A 18 -8.649 3.842 -0.015 1.00 0.48 C ATOM 258 O PHE A 18 -9.448 2.914 -0.027 1.00 0.52 O ATOM 259 CB PHE A 18 -9.067 6.064 -1.144 1.00 0.63 C ATOM 260 CG PHE A 18 -10.305 6.005 -2.014 1.00 0.77 C ATOM 261 CD1 PHE A 18 -10.652 4.823 -2.694 1.00 1.76 C ATOM 262 CD2 PHE A 18 -11.111 7.152 -2.149 1.00 1.88 C ATOM 263 CE1 PHE A 18 -11.799 4.792 -3.507 1.00 2.03 C ATOM 264 CE2 PHE A 18 -12.255 7.121 -2.963 1.00 2.01 C ATOM 265 CZ PHE A 18 -12.600 5.940 -3.643 1.00 1.47 C ATOM 0 H PHE A 18 -7.943 6.776 0.920 1.00 0.49 H new ATOM 0 HA PHE A 18 -10.214 5.204 0.435 1.00 0.55 H new ATOM 0 HB2 PHE A 18 -8.861 7.106 -0.899 1.00 0.63 H new ATOM 0 HB3 PHE A 18 -8.217 5.697 -1.720 1.00 0.63 H new ATOM 0 HD1 PHE A 18 -10.038 3.940 -2.592 1.00 1.76 H new ATOM 0 HD2 PHE A 18 -10.848 8.059 -1.625 1.00 1.88 H new ATOM 0 HE1 PHE A 18 -12.065 3.884 -4.028 1.00 2.03 H new ATOM 0 HE2 PHE A 18 -12.869 8.003 -3.066 1.00 2.01 H new ATOM 0 HZ PHE A 18 -13.479 5.914 -4.269 1.00 1.47 H new ATOM 275 N GLY A 19 -7.331 3.653 -0.094 1.00 0.44 N ATOM 276 CA GLY A 19 -6.734 2.327 -0.088 1.00 0.44 C ATOM 277 C GLY A 19 -7.254 1.514 1.090 1.00 0.38 C ATOM 278 O GLY A 19 -7.643 0.361 0.941 1.00 0.38 O ATOM 0 H GLY A 19 -6.655 4.414 -0.163 1.00 0.44 H new ATOM 0 HA2 GLY A 19 -6.964 1.814 -1.022 1.00 0.44 H new ATOM 0 HA3 GLY A 19 -5.649 2.410 -0.029 1.00 0.44 H new ATOM 282 N HIS A 20 -7.304 2.120 2.274 1.00 0.35 N ATOM 283 CA HIS A 20 -7.785 1.458 3.471 1.00 0.35 C ATOM 284 C HIS A 20 -9.267 1.089 3.361 1.00 0.40 C ATOM 285 O HIS A 20 -9.682 0.071 3.899 1.00 0.58 O ATOM 286 CB HIS A 20 -7.500 2.373 4.666 1.00 0.47 C ATOM 287 CG HIS A 20 -7.426 1.665 5.986 1.00 0.55 C ATOM 288 ND1 HIS A 20 -6.284 1.437 6.729 1.00 0.57 N ATOM 289 CD2 HIS A 20 -8.502 1.217 6.691 1.00 1.74 C ATOM 290 CE1 HIS A 20 -6.678 0.918 7.907 1.00 0.89 C ATOM 291 NE2 HIS A 20 -8.017 0.747 7.897 1.00 1.90 N ATOM 0 H HIS A 20 -7.010 3.085 2.424 1.00 0.35 H new ATOM 0 HA HIS A 20 -7.261 0.512 3.607 1.00 0.35 H new ATOM 0 HB2 HIS A 20 -6.558 2.893 4.493 1.00 0.47 H new ATOM 0 HB3 HIS A 20 -8.279 3.134 4.719 1.00 0.47 H new ATOM 0 HD1 HIS A 20 -5.324 1.626 6.440 1.00 0.57 H new ATOM 0 HD2 HIS A 20 -9.533 1.227 6.370 1.00 1.74 H new ATOM 0 HE1 HIS A 20 -6.024 0.676 8.732 1.00 0.89 H new ATOM 300 N ALA A 21 -10.079 1.898 2.681 1.00 0.41 N ATOM 301 CA ALA A 21 -11.473 1.575 2.425 1.00 0.47 C ATOM 302 C ALA A 21 -11.565 0.444 1.401 1.00 0.47 C ATOM 303 O ALA A 21 -12.493 -0.360 1.438 1.00 0.52 O ATOM 304 CB ALA A 21 -12.220 2.819 1.939 1.00 0.57 C ATOM 0 H ALA A 21 -9.784 2.795 2.294 1.00 0.41 H new ATOM 0 HA ALA A 21 -11.941 1.239 3.350 1.00 0.47 H new ATOM 0 HB1 ALA A 21 -13.263 2.566 1.750 1.00 0.57 H new ATOM 0 HB2 ALA A 21 -12.167 3.596 2.701 1.00 0.57 H new ATOM 0 HB3 ALA A 21 -11.762 3.182 1.019 1.00 0.57 H new ATOM 310 N VAL A 22 -10.602 0.338 0.485 1.00 0.46 N ATOM 311 CA VAL A 22 -10.604 -0.800 -0.425 1.00 0.51 C ATOM 312 C VAL A 22 -10.327 -2.074 0.351 1.00 0.45 C ATOM 313 O VAL A 22 -10.971 -3.091 0.117 1.00 0.49 O ATOM 314 CB VAL A 22 -9.626 -0.602 -1.601 1.00 0.60 C ATOM 315 CG1 VAL A 22 -9.667 -1.789 -2.573 1.00 0.69 C ATOM 316 CG2 VAL A 22 -9.936 0.696 -2.361 1.00 0.76 C ATOM 0 H VAL A 22 -9.838 1.001 0.357 1.00 0.46 H new ATOM 0 HA VAL A 22 -11.593 -0.884 -0.876 1.00 0.51 H new ATOM 0 HB VAL A 22 -8.624 -0.536 -1.176 1.00 0.60 H new ATOM 0 HG11 VAL A 22 -8.966 -1.615 -3.389 1.00 0.69 H new ATOM 0 HG12 VAL A 22 -9.391 -2.702 -2.045 1.00 0.69 H new ATOM 0 HG13 VAL A 22 -10.674 -1.894 -2.976 1.00 0.69 H new ATOM 0 HG21 VAL A 22 -9.232 0.812 -3.185 1.00 0.76 H new ATOM 0 HG22 VAL A 22 -10.952 0.654 -2.754 1.00 0.76 H new ATOM 0 HG23 VAL A 22 -9.844 1.545 -1.684 1.00 0.76 H new ATOM 326 N ASP A 23 -9.411 -2.003 1.309 1.00 0.40 N ATOM 327 CA ASP A 23 -9.096 -3.102 2.205 1.00 0.42 C ATOM 328 C ASP A 23 -10.302 -3.493 3.055 1.00 0.41 C ATOM 329 O ASP A 23 -10.435 -4.639 3.482 1.00 0.47 O ATOM 330 CB ASP A 23 -7.922 -2.656 3.086 1.00 0.52 C ATOM 331 CG ASP A 23 -7.049 -3.791 3.612 1.00 0.78 C ATOM 332 OD1 ASP A 23 -7.415 -4.970 3.424 1.00 1.59 O ATOM 333 OD2 ASP A 23 -6.016 -3.458 4.232 1.00 2.02 O ATOM 0 H ASP A 23 -8.858 -1.164 1.486 1.00 0.40 H new ATOM 0 HA ASP A 23 -8.826 -3.987 1.630 1.00 0.42 H new ATOM 0 HB2 ASP A 23 -7.297 -1.971 2.514 1.00 0.52 H new ATOM 0 HB3 ASP A 23 -8.315 -2.096 3.934 1.00 0.52 H new ATOM 692 N ASP A 46 3.927 -11.928 5.232 1.00 0.65 N ATOM 693 CA ASP A 46 5.215 -11.945 4.523 1.00 0.54 C ATOM 694 C ASP A 46 5.547 -10.556 3.983 1.00 0.42 C ATOM 695 O ASP A 46 6.544 -9.937 4.358 1.00 0.40 O ATOM 696 CB ASP A 46 5.116 -12.970 3.373 1.00 0.66 C ATOM 697 CG ASP A 46 6.299 -13.008 2.390 1.00 1.27 C ATOM 698 OD1 ASP A 46 6.721 -11.936 1.895 1.00 2.51 O ATOM 699 OD2 ASP A 46 6.716 -14.140 2.058 1.00 1.92 O ATOM 0 HA ASP A 46 6.015 -12.230 5.206 1.00 0.54 H new ATOM 0 HB2 ASP A 46 5.001 -13.963 3.808 1.00 0.66 H new ATOM 0 HB3 ASP A 46 4.208 -12.763 2.807 1.00 0.66 H new ATOM 704 N ILE A 47 4.674 -10.078 3.096 1.00 0.42 N ATOM 705 CA ILE A 47 4.845 -8.861 2.318 1.00 0.37 C ATOM 706 C ILE A 47 5.121 -7.700 3.280 1.00 0.32 C ATOM 707 O ILE A 47 6.055 -6.921 3.105 1.00 0.38 O ATOM 708 CB ILE A 47 3.578 -8.667 1.454 1.00 0.39 C ATOM 709 CG1 ILE A 47 3.336 -9.813 0.455 1.00 0.43 C ATOM 710 CG2 ILE A 47 3.571 -7.330 0.717 1.00 0.42 C ATOM 711 CD1 ILE A 47 4.070 -9.586 -0.861 1.00 0.45 C ATOM 0 H ILE A 47 3.793 -10.552 2.895 1.00 0.42 H new ATOM 0 HA ILE A 47 5.696 -8.913 1.639 1.00 0.37 H new ATOM 0 HB ILE A 47 2.756 -8.674 2.170 1.00 0.39 H new ATOM 0 HG12 ILE A 47 3.665 -10.754 0.896 1.00 0.43 H new ATOM 0 HG13 ILE A 47 2.267 -9.907 0.263 1.00 0.43 H new ATOM 0 HG21 ILE A 47 2.659 -7.245 0.125 1.00 0.42 H new ATOM 0 HG22 ILE A 47 3.611 -6.516 1.440 1.00 0.42 H new ATOM 0 HG23 ILE A 47 4.438 -7.273 0.058 1.00 0.42 H new ATOM 0 HD11 ILE A 47 3.872 -10.418 -1.536 1.00 0.45 H new ATOM 0 HD12 ILE A 47 3.723 -8.658 -1.316 1.00 0.45 H new ATOM 0 HD13 ILE A 47 5.142 -9.519 -0.673 1.00 0.45 H new ATOM 723 N PHE A 48 4.316 -7.600 4.333 1.00 0.30 N ATOM 724 CA PHE A 48 4.495 -6.597 5.363 1.00 0.28 C ATOM 725 C PHE A 48 5.781 -6.801 6.151 1.00 0.30 C ATOM 726 O PHE A 48 6.384 -5.825 6.582 1.00 0.36 O ATOM 727 CB PHE A 48 3.297 -6.673 6.306 1.00 0.36 C ATOM 728 CG PHE A 48 3.377 -5.727 7.489 1.00 0.32 C ATOM 729 CD1 PHE A 48 3.654 -4.370 7.273 1.00 0.29 C ATOM 730 CD2 PHE A 48 3.214 -6.195 8.804 1.00 0.39 C ATOM 731 CE1 PHE A 48 3.801 -3.494 8.356 1.00 0.33 C ATOM 732 CE2 PHE A 48 3.333 -5.315 9.895 1.00 0.43 C ATOM 733 CZ PHE A 48 3.642 -3.963 9.670 1.00 0.40 C ATOM 0 H PHE A 48 3.520 -8.217 4.491 1.00 0.30 H new ATOM 0 HA PHE A 48 4.566 -5.618 4.889 1.00 0.28 H new ATOM 0 HB2 PHE A 48 2.390 -6.456 5.742 1.00 0.36 H new ATOM 0 HB3 PHE A 48 3.205 -7.694 6.677 1.00 0.36 H new ATOM 0 HD1 PHE A 48 3.755 -3.997 6.264 1.00 0.29 H new ATOM 0 HD2 PHE A 48 2.996 -7.238 8.978 1.00 0.39 H new ATOM 0 HE1 PHE A 48 4.037 -2.455 8.180 1.00 0.33 H new ATOM 0 HE2 PHE A 48 3.187 -5.677 10.902 1.00 0.43 H new ATOM 0 HZ PHE A 48 3.757 -3.287 10.504 1.00 0.40 H new ATOM 743 N LYS A 49 6.199 -8.034 6.437 1.00 0.32 N ATOM 744 CA LYS A 49 7.341 -8.179 7.326 1.00 0.34 C ATOM 745 C LYS A 49 8.593 -7.591 6.711 1.00 0.34 C ATOM 746 O LYS A 49 9.336 -6.895 7.397 1.00 0.37 O ATOM 747 CB LYS A 49 7.573 -9.632 7.767 1.00 0.43 C ATOM 748 CG LYS A 49 7.821 -9.699 9.280 1.00 1.38 C ATOM 749 CD LYS A 49 6.509 -9.718 10.075 1.00 1.14 C ATOM 750 CE LYS A 49 5.586 -8.520 9.808 1.00 0.73 C ATOM 751 NZ LYS A 49 6.105 -7.243 10.352 1.00 1.33 N ATOM 0 H LYS A 49 5.789 -8.900 6.087 1.00 0.32 H new ATOM 0 HA LYS A 49 7.103 -7.614 8.227 1.00 0.34 H new ATOM 0 HB2 LYS A 49 6.707 -10.240 7.507 1.00 0.43 H new ATOM 0 HB3 LYS A 49 8.427 -10.049 7.233 1.00 0.43 H new ATOM 0 HG2 LYS A 49 8.400 -10.593 9.514 1.00 1.38 H new ATOM 0 HG3 LYS A 49 8.420 -8.842 9.588 1.00 1.38 H new ATOM 0 HD2 LYS A 49 5.970 -10.636 9.840 1.00 1.14 H new ATOM 0 HD3 LYS A 49 6.744 -9.750 11.139 1.00 1.14 H new ATOM 0 HE2 LYS A 49 5.441 -8.416 8.733 1.00 0.73 H new ATOM 0 HE3 LYS A 49 4.607 -8.721 10.244 1.00 0.73 H new ATOM 0 HZ1 LYS A 49 5.528 -6.454 9.996 1.00 1.33 H new ATOM 0 HZ2 LYS A 49 6.059 -7.264 11.391 1.00 1.33 H new ATOM 0 HZ3 LYS A 49 7.092 -7.113 10.052 1.00 1.33 H new ATOM 765 N GLU A 50 8.822 -7.905 5.443 1.00 0.35 N ATOM 766 CA GLU A 50 10.006 -7.445 4.751 1.00 0.40 C ATOM 767 C GLU A 50 9.733 -6.036 4.219 1.00 0.37 C ATOM 768 O GLU A 50 10.316 -5.051 4.675 1.00 0.40 O ATOM 769 CB GLU A 50 10.326 -8.471 3.656 1.00 0.50 C ATOM 770 CG GLU A 50 11.690 -8.249 2.996 1.00 1.26 C ATOM 771 CD GLU A 50 12.822 -8.698 3.920 1.00 1.32 C ATOM 772 OE1 GLU A 50 13.103 -7.956 4.886 1.00 1.97 O ATOM 773 OE2 GLU A 50 13.369 -9.795 3.668 1.00 2.05 O ATOM 0 H GLU A 50 8.198 -8.479 4.876 1.00 0.35 H new ATOM 0 HA GLU A 50 10.880 -7.372 5.398 1.00 0.40 H new ATOM 0 HB2 GLU A 50 10.297 -9.472 4.086 1.00 0.50 H new ATOM 0 HB3 GLU A 50 9.550 -8.430 2.892 1.00 0.50 H new ATOM 0 HG2 GLU A 50 11.739 -8.803 2.058 1.00 1.26 H new ATOM 0 HG3 GLU A 50 11.812 -7.194 2.750 1.00 1.26 H new ATOM 780 N GLU A 51 8.806 -5.917 3.267 1.00 0.35 N ATOM 781 CA GLU A 51 8.631 -4.675 2.527 1.00 0.34 C ATOM 782 C GLU A 51 8.041 -3.588 3.432 1.00 0.30 C ATOM 783 O GLU A 51 8.358 -2.404 3.285 1.00 0.34 O ATOM 784 CB GLU A 51 7.741 -4.880 1.301 1.00 0.31 C ATOM 785 CG GLU A 51 7.928 -6.190 0.518 1.00 0.76 C ATOM 786 CD GLU A 51 9.372 -6.605 0.274 1.00 0.88 C ATOM 787 OE1 GLU A 51 10.127 -5.776 -0.268 1.00 1.95 O ATOM 788 OE2 GLU A 51 9.663 -7.790 0.555 1.00 2.04 O ATOM 0 H GLU A 51 8.169 -6.665 2.994 1.00 0.35 H new ATOM 0 HA GLU A 51 9.614 -4.353 2.183 1.00 0.34 H new ATOM 0 HB2 GLU A 51 6.701 -4.822 1.623 1.00 0.31 H new ATOM 0 HB3 GLU A 51 7.909 -4.049 0.617 1.00 0.31 H new ATOM 0 HG2 GLU A 51 7.424 -6.991 1.058 1.00 0.76 H new ATOM 0 HG3 GLU A 51 7.428 -6.092 -0.446 1.00 0.76 H new ATOM 795 N GLY A 52 7.205 -3.981 4.400 1.00 0.28 N ATOM 796 CA GLY A 52 6.667 -3.141 5.457 1.00 0.28 C ATOM 797 C GLY A 52 7.697 -2.681 6.489 1.00 0.27 C ATOM 798 O GLY A 52 7.388 -2.530 7.671 1.00 0.30 O ATOM 0 H GLY A 52 6.873 -4.944 4.463 1.00 0.28 H new ATOM 0 HA2 GLY A 52 6.206 -2.262 5.006 1.00 0.28 H new ATOM 0 HA3 GLY A 52 5.876 -3.687 5.971 1.00 0.28 H new ATOM 802 N SER A 53 8.920 -2.386 6.052 1.00 0.30 N ATOM 803 CA SER A 53 9.845 -1.563 6.803 1.00 0.35 C ATOM 804 C SER A 53 10.616 -0.612 5.887 1.00 0.31 C ATOM 805 O SER A 53 11.645 -0.073 6.286 1.00 0.51 O ATOM 806 CB SER A 53 10.767 -2.488 7.602 1.00 0.50 C ATOM 807 OG SER A 53 11.471 -3.374 6.753 1.00 2.09 O ATOM 0 H SER A 53 9.292 -2.717 5.162 1.00 0.30 H new ATOM 0 HA SER A 53 9.301 -0.922 7.497 1.00 0.35 H new ATOM 0 HB2 SER A 53 11.476 -1.891 8.175 1.00 0.50 H new ATOM 0 HB3 SER A 53 10.178 -3.060 8.319 1.00 0.50 H new ATOM 0 HG SER A 53 10.833 -3.919 6.247 1.00 2.09 H new ATOM 813 N ASN A 54 10.123 -0.388 4.662 1.00 0.29 N ATOM 814 CA ASN A 54 10.938 0.180 3.597 1.00 0.32 C ATOM 815 C ASN A 54 10.234 1.331 2.888 1.00 0.34 C ATOM 816 O ASN A 54 10.862 2.333 2.560 1.00 0.48 O ATOM 817 CB ASN A 54 11.308 -0.956 2.629 1.00 0.37 C ATOM 818 CG ASN A 54 12.507 -0.630 1.750 1.00 0.60 C ATOM 819 OD1 ASN A 54 12.800 0.522 1.458 1.00 1.18 O ATOM 820 ND2 ASN A 54 13.227 -1.646 1.298 1.00 1.56 N ATOM 0 H ASN A 54 9.162 -0.594 4.390 1.00 0.29 H new ATOM 0 HA ASN A 54 11.845 0.614 4.019 1.00 0.32 H new ATOM 0 HB2 ASN A 54 11.521 -1.858 3.203 1.00 0.37 H new ATOM 0 HB3 ASN A 54 10.450 -1.177 1.994 1.00 0.37 H new ATOM 0 HD21 ASN A 54 14.035 -1.472 0.700 1.00 1.56 H new ATOM 0 HD22 ASN A 54 12.973 -2.602 1.548 1.00 1.56 H new ATOM 827 N LEU A 55 8.924 1.217 2.659 1.00 0.26 N ATOM 828 CA LEU A 55 8.212 2.254 1.910 1.00 0.26 C ATOM 829 C LEU A 55 8.254 3.594 2.653 1.00 0.31 C ATOM 830 O LEU A 55 8.325 4.647 2.026 1.00 0.37 O ATOM 831 CB LEU A 55 6.758 1.852 1.622 1.00 0.23 C ATOM 832 CG LEU A 55 6.582 0.443 1.049 1.00 0.25 C ATOM 833 CD1 LEU A 55 5.107 0.226 0.700 1.00 0.34 C ATOM 834 CD2 LEU A 55 7.439 0.252 -0.200 1.00 0.32 C ATOM 0 H LEU A 55 8.346 0.437 2.973 1.00 0.26 H new ATOM 0 HA LEU A 55 8.724 2.367 0.954 1.00 0.26 H new ATOM 0 HB2 LEU A 55 6.185 1.927 2.546 1.00 0.23 H new ATOM 0 HB3 LEU A 55 6.329 2.570 0.922 1.00 0.23 H new ATOM 0 HG LEU A 55 6.901 -0.284 1.796 1.00 0.25 H new ATOM 0 HD11 LEU A 55 4.973 -0.776 0.291 1.00 0.34 H new ATOM 0 HD12 LEU A 55 4.501 0.335 1.599 1.00 0.34 H new ATOM 0 HD13 LEU A 55 4.796 0.964 -0.039 1.00 0.34 H new ATOM 0 HD21 LEU A 55 7.297 -0.757 -0.588 1.00 0.32 H new ATOM 0 HD22 LEU A 55 7.144 0.978 -0.958 1.00 0.32 H new ATOM 0 HD23 LEU A 55 8.489 0.398 0.053 1.00 0.32 H new ATOM 846 N THR A 56 8.192 3.539 3.987 1.00 0.32 N ATOM 847 CA THR A 56 8.194 4.663 4.926 1.00 0.41 C ATOM 848 C THR A 56 7.814 4.116 6.308 1.00 0.29 C ATOM 849 O THR A 56 7.475 2.939 6.442 1.00 0.26 O ATOM 850 CB THR A 56 7.293 5.837 4.476 1.00 0.63 C ATOM 851 OG1 THR A 56 7.226 6.848 5.463 1.00 0.91 O ATOM 852 CG2 THR A 56 5.884 5.401 4.146 1.00 0.67 C ATOM 0 H THR A 56 8.135 2.644 4.473 1.00 0.32 H new ATOM 0 HA THR A 56 9.191 5.101 4.963 1.00 0.41 H new ATOM 0 HB THR A 56 7.759 6.228 3.572 1.00 0.63 H new ATOM 0 HG1 THR A 56 6.651 7.576 5.147 1.00 0.91 H new ATOM 0 HG21 THR A 56 5.298 6.267 3.837 1.00 0.67 H new ATOM 0 HG22 THR A 56 5.909 4.672 3.336 1.00 0.67 H new ATOM 0 HG23 THR A 56 5.427 4.950 5.027 1.00 0.67 H new ATOM 860 N SER A 57 7.843 4.960 7.340 1.00 0.32 N ATOM 861 CA SER A 57 7.439 4.617 8.694 1.00 0.33 C ATOM 862 C SER A 57 5.979 4.169 8.743 1.00 0.31 C ATOM 863 O SER A 57 5.646 3.250 9.484 1.00 0.31 O ATOM 864 CB SER A 57 7.664 5.825 9.603 1.00 0.40 C ATOM 865 OG SER A 57 8.953 6.354 9.361 1.00 0.91 O ATOM 0 H SER A 57 8.158 5.926 7.249 1.00 0.32 H new ATOM 0 HA SER A 57 8.045 3.780 9.042 1.00 0.33 H new ATOM 0 HB2 SER A 57 6.905 6.584 9.414 1.00 0.40 H new ATOM 0 HB3 SER A 57 7.568 5.532 10.648 1.00 0.40 H new ATOM 0 HG SER A 57 9.102 7.130 9.940 1.00 0.91 H new ATOM 871 N TYR A 58 5.103 4.796 7.950 1.00 0.34 N ATOM 872 CA TYR A 58 3.713 4.364 7.802 1.00 0.37 C ATOM 873 C TYR A 58 3.629 2.977 7.174 1.00 0.36 C ATOM 874 O TYR A 58 2.727 2.207 7.488 1.00 0.55 O ATOM 875 CB TYR A 58 2.923 5.381 6.966 1.00 0.45 C ATOM 876 CG TYR A 58 2.020 6.281 7.783 1.00 0.54 C ATOM 877 CD1 TYR A 58 1.132 5.705 8.712 1.00 0.54 C ATOM 878 CD2 TYR A 58 2.020 7.675 7.589 1.00 0.73 C ATOM 879 CE1 TYR A 58 0.293 6.516 9.489 1.00 0.68 C ATOM 880 CE2 TYR A 58 1.146 8.490 8.333 1.00 0.90 C ATOM 881 CZ TYR A 58 0.282 7.914 9.291 1.00 0.86 C ATOM 882 OH TYR A 58 -0.567 8.704 10.005 1.00 1.04 O ATOM 0 H TYR A 58 5.340 5.617 7.394 1.00 0.34 H new ATOM 0 HA TYR A 58 3.271 4.308 8.797 1.00 0.37 H new ATOM 0 HB2 TYR A 58 3.625 5.999 6.406 1.00 0.45 H new ATOM 0 HB3 TYR A 58 2.318 4.844 6.235 1.00 0.45 H new ATOM 0 HD1 TYR A 58 1.097 4.632 8.827 1.00 0.54 H new ATOM 0 HD2 TYR A 58 2.691 8.120 6.869 1.00 0.73 H new ATOM 0 HE1 TYR A 58 -0.345 6.072 10.239 1.00 0.68 H new ATOM 0 HE2 TYR A 58 1.136 9.558 8.171 1.00 0.90 H new ATOM 0 HH TYR A 58 -0.441 9.640 9.743 1.00 1.04 H new ATOM 892 N GLY A 59 4.607 2.601 6.355 1.00 0.39 N ATOM 893 CA GLY A 59 4.704 1.255 5.830 1.00 0.39 C ATOM 894 C GLY A 59 5.033 0.246 6.923 1.00 0.35 C ATOM 895 O GLY A 59 5.077 -0.946 6.652 1.00 0.40 O ATOM 0 H GLY A 59 5.351 3.225 6.041 1.00 0.39 H new ATOM 0 HA2 GLY A 59 3.762 0.981 5.354 1.00 0.39 H new ATOM 0 HA3 GLY A 59 5.473 1.220 5.059 1.00 0.39 H new ATOM 899 N ARG A 60 5.261 0.695 8.158 1.00 0.38 N ATOM 900 CA ARG A 60 5.685 -0.143 9.264 1.00 0.39 C ATOM 901 C ARG A 60 4.824 0.063 10.508 1.00 0.45 C ATOM 902 O ARG A 60 5.161 -0.459 11.569 1.00 0.72 O ATOM 903 CB ARG A 60 7.133 0.222 9.568 1.00 0.46 C ATOM 904 CG ARG A 60 7.888 -0.902 10.293 1.00 0.57 C ATOM 905 CD ARG A 60 8.412 -0.406 11.643 1.00 0.97 C ATOM 906 NE ARG A 60 9.095 -1.479 12.380 1.00 0.97 N ATOM 907 CZ ARG A 60 9.612 -1.347 13.607 1.00 1.37 C ATOM 908 NH1 ARG A 60 9.556 -0.170 14.230 1.00 2.18 N ATOM 909 NH2 ARG A 60 10.184 -2.391 14.210 1.00 1.56 N ATOM 0 H ARG A 60 5.151 1.676 8.416 1.00 0.38 H new ATOM 0 HA ARG A 60 5.581 -1.192 8.986 1.00 0.39 H new ATOM 0 HB2 ARG A 60 7.647 0.457 8.636 1.00 0.46 H new ATOM 0 HB3 ARG A 60 7.155 1.123 10.181 1.00 0.46 H new ATOM 0 HG2 ARG A 60 7.227 -1.755 10.443 1.00 0.57 H new ATOM 0 HG3 ARG A 60 8.719 -1.247 9.677 1.00 0.57 H new ATOM 0 HD2 ARG A 60 9.100 0.424 11.485 1.00 0.97 H new ATOM 0 HD3 ARG A 60 7.583 -0.024 12.239 1.00 0.97 H new ATOM 0 HE ARG A 60 9.181 -2.387 11.924 1.00 0.97 H new ATOM 0 HH11 ARG A 60 9.119 0.630 13.771 1.00 2.18 H new ATOM 0 HH12 ARG A 60 9.950 -0.069 15.165 1.00 2.18 H new ATOM 0 HH21 ARG A 60 10.228 -3.293 13.735 1.00 1.56 H new ATOM 0 HH22 ARG A 60 10.577 -2.287 15.145 1.00 1.56 H new ATOM 923 N THR A 61 3.755 0.853 10.400 1.00 0.44 N ATOM 924 CA THR A 61 2.740 0.949 11.448 1.00 0.43 C ATOM 925 C THR A 61 1.881 -0.323 11.399 1.00 0.45 C ATOM 926 O THR A 61 2.422 -1.427 11.376 1.00 0.83 O ATOM 927 CB THR A 61 1.938 2.263 11.339 1.00 0.47 C ATOM 928 OG1 THR A 61 1.345 2.403 10.082 1.00 0.89 O ATOM 929 CG2 THR A 61 2.789 3.496 11.603 1.00 0.84 C ATOM 0 H THR A 61 3.569 1.441 9.588 1.00 0.44 H new ATOM 0 HA THR A 61 3.203 1.000 12.434 1.00 0.43 H new ATOM 0 HB THR A 61 1.169 2.193 12.109 1.00 0.47 H new ATOM 0 HG1 THR A 61 0.512 2.911 10.168 1.00 0.89 H new ATOM 0 HG21 THR A 61 2.172 4.390 11.513 1.00 0.84 H new ATOM 0 HG22 THR A 61 3.205 3.442 12.609 1.00 0.84 H new ATOM 0 HG23 THR A 61 3.601 3.540 10.877 1.00 0.84 H new ATOM 937 N ASN A 62 0.550 -0.226 11.417 1.00 0.42 N ATOM 938 CA ASN A 62 -0.259 -1.433 11.287 1.00 0.37 C ATOM 939 C ASN A 62 -0.183 -1.912 9.839 1.00 0.33 C ATOM 940 O ASN A 62 0.017 -1.104 8.933 1.00 0.33 O ATOM 941 CB ASN A 62 -1.722 -1.171 11.697 1.00 0.43 C ATOM 942 CG ASN A 62 -2.117 -1.954 12.943 1.00 0.78 C ATOM 943 OD1 ASN A 62 -1.573 -3.015 13.220 1.00 1.58 O ATOM 944 ND2 ASN A 62 -3.085 -1.460 13.704 1.00 1.30 N ATOM 0 H ASN A 62 0.027 0.644 11.517 1.00 0.42 H new ATOM 0 HA ASN A 62 0.129 -2.202 11.955 1.00 0.37 H new ATOM 0 HB2 ASN A 62 -1.862 -0.106 11.880 1.00 0.43 H new ATOM 0 HB3 ASN A 62 -2.383 -1.443 10.874 1.00 0.43 H new ATOM 0 HD21 ASN A 62 -3.388 -1.966 14.536 1.00 1.30 H new ATOM 0 HD22 ASN A 62 -3.526 -0.574 13.457 1.00 1.30 H new ATOM 951 N GLU A 63 -0.414 -3.202 9.582 1.00 0.34 N ATOM 952 CA GLU A 63 -0.379 -3.678 8.202 1.00 0.35 C ATOM 953 C GLU A 63 -1.464 -2.985 7.368 1.00 0.35 C ATOM 954 O GLU A 63 -1.270 -2.678 6.198 1.00 0.41 O ATOM 955 CB GLU A 63 -0.494 -5.204 8.118 1.00 0.43 C ATOM 956 CG GLU A 63 -0.126 -5.606 6.684 1.00 0.88 C ATOM 957 CD GLU A 63 -0.201 -7.108 6.414 1.00 1.62 C ATOM 958 OE1 GLU A 63 0.453 -7.886 7.145 1.00 2.47 O ATOM 959 OE2 GLU A 63 -0.912 -7.454 5.441 1.00 2.56 O ATOM 0 H GLU A 63 -0.620 -3.912 10.285 1.00 0.34 H new ATOM 0 HA GLU A 63 0.593 -3.415 7.784 1.00 0.35 H new ATOM 0 HB2 GLU A 63 0.174 -5.681 8.835 1.00 0.43 H new ATOM 0 HB3 GLU A 63 -1.506 -5.528 8.361 1.00 0.43 H new ATOM 0 HG2 GLU A 63 -0.792 -5.090 5.992 1.00 0.88 H new ATOM 0 HG3 GLU A 63 0.885 -5.260 6.470 1.00 0.88 H new ATOM 966 N ALA A 64 -2.603 -2.673 7.981 1.00 0.34 N ATOM 967 CA ALA A 64 -3.682 -1.956 7.318 1.00 0.37 C ATOM 968 C ALA A 64 -3.281 -0.566 6.826 1.00 0.40 C ATOM 969 O ALA A 64 -3.949 0.032 5.982 1.00 0.64 O ATOM 970 CB ALA A 64 -4.838 -1.851 8.299 1.00 0.46 C ATOM 0 H ALA A 64 -2.801 -2.912 8.953 1.00 0.34 H new ATOM 0 HA ALA A 64 -3.961 -2.514 6.424 1.00 0.37 H new ATOM 0 HB1 ALA A 64 -5.665 -1.317 7.831 1.00 0.46 H new ATOM 0 HB2 ALA A 64 -5.166 -2.851 8.583 1.00 0.46 H new ATOM 0 HB3 ALA A 64 -4.513 -1.310 9.187 1.00 0.46 H new ATOM 976 N GLU A 65 -2.225 -0.003 7.394 1.00 0.33 N ATOM 977 CA GLU A 65 -1.645 1.222 6.884 1.00 0.34 C ATOM 978 C GLU A 65 -0.658 0.932 5.780 1.00 0.32 C ATOM 979 O GLU A 65 -0.775 1.534 4.726 1.00 0.48 O ATOM 980 CB GLU A 65 -0.972 1.992 7.993 1.00 0.38 C ATOM 981 CG GLU A 65 -2.057 2.340 9.001 1.00 0.52 C ATOM 982 CD GLU A 65 -1.818 3.750 9.496 1.00 0.81 C ATOM 983 OE1 GLU A 65 -2.284 4.674 8.781 1.00 1.90 O ATOM 984 OE2 GLU A 65 -1.095 3.869 10.510 1.00 1.60 O ATOM 0 H GLU A 65 -1.752 -0.382 8.215 1.00 0.33 H new ATOM 0 HA GLU A 65 -2.451 1.830 6.474 1.00 0.34 H new ATOM 0 HB2 GLU A 65 -0.188 1.395 8.459 1.00 0.38 H new ATOM 0 HB3 GLU A 65 -0.499 2.894 7.606 1.00 0.38 H new ATOM 0 HG2 GLU A 65 -3.042 2.262 8.540 1.00 0.52 H new ATOM 0 HG3 GLU A 65 -2.039 1.638 9.834 1.00 0.52 H new ATOM 991 N PHE A 66 0.275 0.008 5.991 1.00 0.23 N ATOM 992 CA PHE A 66 1.175 -0.487 4.959 1.00 0.22 C ATOM 993 C PHE A 66 0.446 -0.698 3.625 1.00 0.22 C ATOM 994 O PHE A 66 0.883 -0.203 2.590 1.00 0.23 O ATOM 995 CB PHE A 66 1.832 -1.753 5.505 1.00 0.24 C ATOM 996 CG PHE A 66 2.547 -2.580 4.474 1.00 0.24 C ATOM 997 CD1 PHE A 66 3.838 -2.228 4.059 1.00 0.24 C ATOM 998 CD2 PHE A 66 1.924 -3.721 3.945 1.00 0.27 C ATOM 999 CE1 PHE A 66 4.497 -2.987 3.089 1.00 0.27 C ATOM 1000 CE2 PHE A 66 2.603 -4.512 3.010 1.00 0.31 C ATOM 1001 CZ PHE A 66 3.895 -4.148 2.589 1.00 0.30 C ATOM 0 H PHE A 66 0.428 -0.425 6.902 1.00 0.23 H new ATOM 0 HA PHE A 66 1.949 0.245 4.729 1.00 0.22 H new ATOM 0 HB2 PHE A 66 2.542 -1.472 6.283 1.00 0.24 H new ATOM 0 HB3 PHE A 66 1.067 -2.368 5.979 1.00 0.24 H new ATOM 0 HD1 PHE A 66 4.326 -1.366 4.491 1.00 0.24 H new ATOM 0 HD2 PHE A 66 0.925 -3.988 4.258 1.00 0.27 H new ATOM 0 HE1 PHE A 66 5.467 -2.680 2.726 1.00 0.27 H new ATOM 0 HE2 PHE A 66 2.135 -5.401 2.612 1.00 0.31 H new ATOM 0 HZ PHE A 66 4.424 -4.766 1.878 1.00 0.30 H new ATOM 1011 N PHE A 67 -0.690 -1.394 3.641 1.00 0.24 N ATOM 1012 CA PHE A 67 -1.527 -1.591 2.469 1.00 0.24 C ATOM 1013 C PHE A 67 -2.069 -0.258 1.941 1.00 0.23 C ATOM 1014 O PHE A 67 -2.040 0.003 0.741 1.00 0.24 O ATOM 1015 CB PHE A 67 -2.670 -2.545 2.830 1.00 0.28 C ATOM 1016 CG PHE A 67 -3.594 -2.815 1.663 1.00 0.29 C ATOM 1017 CD1 PHE A 67 -3.284 -3.827 0.736 1.00 0.34 C ATOM 1018 CD2 PHE A 67 -4.740 -2.021 1.482 1.00 0.31 C ATOM 1019 CE1 PHE A 67 -4.122 -4.047 -0.372 1.00 0.38 C ATOM 1020 CE2 PHE A 67 -5.570 -2.237 0.367 1.00 0.35 C ATOM 1021 CZ PHE A 67 -5.263 -3.250 -0.558 1.00 0.38 C ATOM 0 H PHE A 67 -1.056 -1.841 4.482 1.00 0.24 H new ATOM 0 HA PHE A 67 -0.927 -2.029 1.671 1.00 0.24 H new ATOM 0 HB2 PHE A 67 -2.253 -3.488 3.184 1.00 0.28 H new ATOM 0 HB3 PHE A 67 -3.245 -2.122 3.653 1.00 0.28 H new ATOM 0 HD1 PHE A 67 -2.402 -4.435 0.875 1.00 0.34 H new ATOM 0 HD2 PHE A 67 -4.982 -1.248 2.196 1.00 0.31 H new ATOM 0 HE1 PHE A 67 -3.888 -4.829 -1.080 1.00 0.38 H new ATOM 0 HE2 PHE A 67 -6.446 -1.622 0.221 1.00 0.35 H new ATOM 0 HZ PHE A 67 -5.904 -3.415 -1.411 1.00 0.38 H new ATOM 1031 N ALA A 68 -2.603 0.582 2.825 1.00 0.23 N ATOM 1032 CA ALA A 68 -3.240 1.842 2.473 1.00 0.24 C ATOM 1033 C ALA A 68 -2.280 2.797 1.750 1.00 0.24 C ATOM 1034 O ALA A 68 -2.580 3.300 0.669 1.00 0.28 O ATOM 1035 CB ALA A 68 -3.802 2.446 3.757 1.00 0.24 C ATOM 0 H ALA A 68 -2.603 0.398 3.828 1.00 0.23 H new ATOM 0 HA ALA A 68 -4.047 1.666 1.762 1.00 0.24 H new ATOM 0 HB1 ALA A 68 -4.288 3.395 3.530 1.00 0.24 H new ATOM 0 HB2 ALA A 68 -4.529 1.761 4.194 1.00 0.24 H new ATOM 0 HB3 ALA A 68 -2.991 2.614 4.465 1.00 0.24 H new ATOM 1041 N GLU A 69 -1.114 3.079 2.328 1.00 0.25 N ATOM 1042 CA GLU A 69 -0.102 3.860 1.642 1.00 0.34 C ATOM 1043 C GLU A 69 0.457 3.132 0.428 1.00 0.26 C ATOM 1044 O GLU A 69 0.822 3.788 -0.542 1.00 0.27 O ATOM 1045 CB GLU A 69 1.032 4.288 2.564 1.00 0.57 C ATOM 1046 CG GLU A 69 1.794 3.138 3.226 1.00 1.12 C ATOM 1047 CD GLU A 69 3.154 3.645 3.655 1.00 2.21 C ATOM 1048 OE1 GLU A 69 3.177 4.806 4.116 1.00 3.00 O ATOM 1049 OE2 GLU A 69 4.139 2.893 3.500 1.00 3.24 O ATOM 0 H GLU A 69 -0.853 2.777 3.267 1.00 0.25 H new ATOM 0 HA GLU A 69 -0.610 4.761 1.298 1.00 0.34 H new ATOM 0 HB2 GLU A 69 1.738 4.890 1.992 1.00 0.57 H new ATOM 0 HB3 GLU A 69 0.624 4.930 3.344 1.00 0.57 H new ATOM 0 HG2 GLU A 69 1.241 2.764 4.087 1.00 1.12 H new ATOM 0 HG3 GLU A 69 1.902 2.306 2.530 1.00 1.12 H new ATOM 1056 N ALA A 70 0.524 1.801 0.428 1.00 0.26 N ATOM 1057 CA ALA A 70 0.944 1.110 -0.777 1.00 0.27 C ATOM 1058 C ALA A 70 -0.016 1.459 -1.915 1.00 0.30 C ATOM 1059 O ALA A 70 0.439 1.719 -3.021 1.00 0.35 O ATOM 1060 CB ALA A 70 1.056 -0.395 -0.543 1.00 0.30 C ATOM 0 H ALA A 70 0.300 1.202 1.223 1.00 0.26 H new ATOM 0 HA ALA A 70 1.943 1.443 -1.060 1.00 0.27 H new ATOM 0 HB1 ALA A 70 1.372 -0.884 -1.464 1.00 0.30 H new ATOM 0 HB2 ALA A 70 1.789 -0.588 0.240 1.00 0.30 H new ATOM 0 HB3 ALA A 70 0.087 -0.789 -0.238 1.00 0.30 H new ATOM 1066 N PHE A 71 -1.324 1.529 -1.646 1.00 0.30 N ATOM 1067 CA PHE A 71 -2.344 1.951 -2.601 1.00 0.38 C ATOM 1068 C PHE A 71 -2.064 3.360 -3.109 1.00 0.40 C ATOM 1069 O PHE A 71 -2.041 3.580 -4.319 1.00 0.46 O ATOM 1070 CB PHE A 71 -3.727 1.854 -1.946 1.00 0.44 C ATOM 1071 CG PHE A 71 -4.882 1.838 -2.922 1.00 0.71 C ATOM 1072 CD1 PHE A 71 -5.449 3.045 -3.375 1.00 1.50 C ATOM 1073 CD2 PHE A 71 -5.413 0.609 -3.352 1.00 1.97 C ATOM 1074 CE1 PHE A 71 -6.535 3.019 -4.268 1.00 1.86 C ATOM 1075 CE2 PHE A 71 -6.499 0.583 -4.243 1.00 2.31 C ATOM 1076 CZ PHE A 71 -7.059 1.788 -4.703 1.00 1.77 C ATOM 0 H PHE A 71 -1.709 1.287 -0.733 1.00 0.30 H new ATOM 0 HA PHE A 71 -2.322 1.289 -3.467 1.00 0.38 H new ATOM 0 HB2 PHE A 71 -3.766 0.948 -1.341 1.00 0.44 H new ATOM 0 HB3 PHE A 71 -3.853 2.697 -1.266 1.00 0.44 H new ATOM 0 HD1 PHE A 71 -5.050 3.990 -3.037 1.00 1.50 H new ATOM 0 HD2 PHE A 71 -4.985 -0.317 -2.997 1.00 1.97 H new ATOM 0 HE1 PHE A 71 -6.967 3.944 -4.620 1.00 1.86 H new ATOM 0 HE2 PHE A 71 -6.903 -0.362 -4.574 1.00 2.31 H new ATOM 0 HZ PHE A 71 -7.892 1.768 -5.391 1.00 1.77 H new ATOM 1086 N ARG A 72 -1.849 4.317 -2.196 1.00 0.38 N ATOM 1087 CA ARG A 72 -1.468 5.688 -2.540 1.00 0.40 C ATOM 1088 C ARG A 72 -0.350 5.662 -3.579 1.00 0.43 C ATOM 1089 O ARG A 72 -0.540 6.085 -4.719 1.00 0.61 O ATOM 1090 CB ARG A 72 -1.045 6.439 -1.263 1.00 0.38 C ATOM 1091 CG ARG A 72 -0.250 7.725 -1.535 1.00 0.45 C ATOM 1092 CD ARG A 72 0.353 8.277 -0.246 1.00 0.68 C ATOM 1093 NE ARG A 72 1.539 9.105 -0.524 1.00 0.94 N ATOM 1094 CZ ARG A 72 2.105 9.918 0.369 1.00 1.11 C ATOM 1095 NH1 ARG A 72 1.660 9.911 1.625 1.00 1.88 N ATOM 1096 NH2 ARG A 72 3.075 10.758 0.009 1.00 1.81 N ATOM 0 H ARG A 72 -1.936 4.158 -1.192 1.00 0.38 H new ATOM 0 HA ARG A 72 -2.316 6.217 -2.975 1.00 0.40 H new ATOM 0 HB2 ARG A 72 -1.936 6.689 -0.687 1.00 0.38 H new ATOM 0 HB3 ARG A 72 -0.442 5.774 -0.644 1.00 0.38 H new ATOM 0 HG2 ARG A 72 0.543 7.521 -2.254 1.00 0.45 H new ATOM 0 HG3 ARG A 72 -0.903 8.473 -1.985 1.00 0.45 H new ATOM 0 HD2 ARG A 72 -0.393 8.871 0.282 1.00 0.68 H new ATOM 0 HD3 ARG A 72 0.628 7.453 0.412 1.00 0.68 H new ATOM 0 HE ARG A 72 1.952 9.054 -1.455 1.00 0.94 H new ATOM 0 HH11 ARG A 72 0.897 9.290 1.892 1.00 1.88 H new ATOM 0 HH12 ARG A 72 2.083 10.527 2.319 1.00 1.88 H new ATOM 0 HH21 ARG A 72 3.393 10.785 -0.960 1.00 1.81 H new ATOM 0 HH22 ARG A 72 3.499 11.374 0.702 1.00 1.81 H new ATOM 1110 N LEU A 73 0.808 5.173 -3.145 1.00 0.28 N ATOM 1111 CA LEU A 73 2.060 5.161 -3.876 1.00 0.27 C ATOM 1112 C LEU A 73 1.862 4.458 -5.210 1.00 0.29 C ATOM 1113 O LEU A 73 2.458 4.859 -6.200 1.00 0.41 O ATOM 1114 CB LEU A 73 3.139 4.481 -3.038 1.00 0.27 C ATOM 1115 CG LEU A 73 3.694 5.244 -1.808 1.00 0.25 C ATOM 1116 CD1 LEU A 73 5.071 5.852 -2.094 1.00 0.35 C ATOM 1117 CD2 LEU A 73 2.840 6.394 -1.289 1.00 0.29 C ATOM 0 H LEU A 73 0.897 4.752 -2.220 1.00 0.28 H new ATOM 0 HA LEU A 73 2.385 6.182 -4.076 1.00 0.27 H new ATOM 0 HB2 LEU A 73 2.740 3.529 -2.688 1.00 0.27 H new ATOM 0 HB3 LEU A 73 3.978 4.252 -3.695 1.00 0.27 H new ATOM 0 HG LEU A 73 3.718 4.462 -1.049 1.00 0.25 H new ATOM 0 HD11 LEU A 73 5.427 6.379 -1.209 1.00 0.35 H new ATOM 0 HD12 LEU A 73 5.773 5.059 -2.351 1.00 0.35 H new ATOM 0 HD13 LEU A 73 4.994 6.552 -2.926 1.00 0.35 H new ATOM 0 HD21 LEU A 73 3.329 6.851 -0.429 1.00 0.29 H new ATOM 0 HD22 LEU A 73 2.717 7.139 -2.075 1.00 0.29 H new ATOM 0 HD23 LEU A 73 1.862 6.016 -0.992 1.00 0.29 H new ATOM 1129 N MET A 74 1.026 3.419 -5.254 1.00 0.29 N ATOM 1130 CA MET A 74 0.817 2.626 -6.458 1.00 0.33 C ATOM 1131 C MET A 74 0.293 3.466 -7.621 1.00 0.33 C ATOM 1132 O MET A 74 0.603 3.171 -8.778 1.00 0.38 O ATOM 1133 CB MET A 74 -0.149 1.454 -6.221 1.00 0.48 C ATOM 1134 CG MET A 74 0.222 0.307 -7.164 1.00 0.97 C ATOM 1135 SD MET A 74 -1.159 -0.659 -7.817 1.00 1.67 S ATOM 1136 CE MET A 74 -1.389 0.227 -9.379 1.00 2.40 C ATOM 0 H MET A 74 0.476 3.107 -4.453 1.00 0.29 H new ATOM 0 HA MET A 74 1.800 2.232 -6.718 1.00 0.33 H new ATOM 0 HB2 MET A 74 -0.092 1.123 -5.184 1.00 0.48 H new ATOM 0 HB3 MET A 74 -1.177 1.771 -6.399 1.00 0.48 H new ATOM 0 HG2 MET A 74 0.780 0.720 -8.004 1.00 0.97 H new ATOM 0 HG3 MET A 74 0.895 -0.369 -6.635 1.00 0.97 H new ATOM 0 HE1 MET A 74 -2.210 -0.225 -9.936 1.00 2.40 H new ATOM 0 HE2 MET A 74 -1.622 1.272 -9.174 1.00 2.40 H new ATOM 0 HE3 MET A 74 -0.474 0.168 -9.969 1.00 2.40 H new ATOM 1146 N HIS A 75 -0.591 4.431 -7.345 1.00 0.37 N ATOM 1147 CA HIS A 75 -1.198 5.261 -8.383 1.00 0.47 C ATOM 1148 C HIS A 75 -0.562 6.644 -8.541 1.00 0.51 C ATOM 1149 O HIS A 75 -1.130 7.455 -9.274 1.00 0.93 O ATOM 1150 CB HIS A 75 -2.713 5.362 -8.168 1.00 0.67 C ATOM 1151 CG HIS A 75 -3.084 6.343 -7.091 1.00 0.71 C ATOM 1152 ND1 HIS A 75 -3.009 7.720 -7.212 1.00 0.82 N ATOM 1153 CD2 HIS A 75 -3.418 6.030 -5.806 1.00 0.87 C ATOM 1154 CE1 HIS A 75 -3.273 8.244 -6.002 1.00 1.03 C ATOM 1155 NE2 HIS A 75 -3.543 7.235 -5.146 1.00 1.05 N ATOM 0 H HIS A 75 -0.902 4.655 -6.400 1.00 0.37 H new ATOM 0 HA HIS A 75 -1.000 4.754 -9.327 1.00 0.47 H new ATOM 0 HB2 HIS A 75 -3.189 5.658 -9.103 1.00 0.67 H new ATOM 0 HB3 HIS A 75 -3.105 4.379 -7.908 1.00 0.67 H new ATOM 0 HD1 HIS A 75 -2.793 8.241 -8.062 1.00 0.82 H new ATOM 0 HD2 HIS A 75 -3.556 5.043 -5.391 1.00 0.87 H new ATOM 0 HE1 HIS A 75 -3.270 9.296 -5.756 1.00 1.03 H new ATOM 1164 N SER A 76 0.489 6.994 -7.796 1.00 0.51 N ATOM 1165 CA SER A 76 0.986 8.352 -7.718 1.00 0.54 C ATOM 1166 C SER A 76 1.184 8.985 -9.083 1.00 0.56 C ATOM 1167 O SER A 76 1.821 8.446 -9.983 1.00 0.65 O ATOM 1168 CB SER A 76 2.242 8.382 -6.863 1.00 0.58 C ATOM 1169 OG SER A 76 1.826 7.964 -5.586 1.00 1.11 O ATOM 0 H SER A 76 1.017 6.331 -7.229 1.00 0.51 H new ATOM 0 HA SER A 76 0.229 8.970 -7.236 1.00 0.54 H new ATOM 0 HB2 SER A 76 3.008 7.719 -7.265 1.00 0.58 H new ATOM 0 HB3 SER A 76 2.672 9.383 -6.829 1.00 0.58 H new ATOM 0 HG SER A 76 2.490 8.238 -4.920 1.00 1.11 H new ATOM 1175 N THR A 77 0.596 10.167 -9.195 1.00 0.60 N ATOM 1176 CA THR A 77 0.727 11.076 -10.320 1.00 0.70 C ATOM 1177 C THR A 77 2.206 11.280 -10.619 1.00 0.70 C ATOM 1178 O THR A 77 2.643 11.175 -11.767 1.00 0.75 O ATOM 1179 CB THR A 77 0.034 12.393 -9.952 1.00 0.86 C ATOM 1180 OG1 THR A 77 0.336 12.709 -8.605 1.00 0.88 O ATOM 1181 CG2 THR A 77 -1.484 12.254 -10.073 1.00 0.98 C ATOM 0 H THR A 77 -0.016 10.535 -8.466 1.00 0.60 H new ATOM 0 HA THR A 77 0.257 10.674 -11.217 1.00 0.70 H new ATOM 0 HB THR A 77 0.385 13.172 -10.629 1.00 0.86 H new ATOM 0 HG1 THR A 77 -0.102 13.551 -8.361 1.00 0.88 H new ATOM 0 HG21 THR A 77 -1.958 13.199 -9.808 1.00 0.98 H new ATOM 0 HG22 THR A 77 -1.745 11.992 -11.098 1.00 0.98 H new ATOM 0 HG23 THR A 77 -1.833 11.471 -9.399 1.00 0.98 H new ATOM 1189 N ASP A 78 2.999 11.506 -9.569 1.00 0.70 N ATOM 1190 CA ASP A 78 4.432 11.342 -9.709 1.00 0.70 C ATOM 1191 C ASP A 78 4.702 9.849 -9.881 1.00 0.68 C ATOM 1192 O ASP A 78 4.729 9.071 -8.926 1.00 0.69 O ATOM 1193 CB ASP A 78 5.206 11.946 -8.538 1.00 0.81 C ATOM 1194 CG ASP A 78 6.707 11.871 -8.823 1.00 0.96 C ATOM 1195 OD1 ASP A 78 7.145 10.809 -9.320 1.00 1.46 O ATOM 1196 OD2 ASP A 78 7.397 12.882 -8.586 1.00 2.22 O ATOM 0 H ASP A 78 2.679 11.794 -8.644 1.00 0.70 H new ATOM 0 HA ASP A 78 4.788 11.888 -10.582 1.00 0.70 H new ATOM 0 HB2 ASP A 78 4.906 12.983 -8.386 1.00 0.81 H new ATOM 0 HB3 ASP A 78 4.973 11.409 -7.619 1.00 0.81 H new ATOM 1201 N HIS A 79 4.886 9.444 -11.136 1.00 0.69 N ATOM 1202 CA HIS A 79 5.117 8.050 -11.462 1.00 0.81 C ATOM 1203 C HIS A 79 6.401 7.520 -10.845 1.00 0.64 C ATOM 1204 O HIS A 79 6.504 6.333 -10.554 1.00 0.63 O ATOM 1205 CB HIS A 79 5.103 7.837 -12.973 1.00 1.08 C ATOM 1206 CG HIS A 79 6.256 8.439 -13.737 1.00 1.59 C ATOM 1207 ND1 HIS A 79 6.276 9.690 -14.329 1.00 2.78 N ATOM 1208 CD2 HIS A 79 7.424 7.798 -14.047 1.00 2.71 C ATOM 1209 CE1 HIS A 79 7.448 9.804 -14.985 1.00 3.76 C ATOM 1210 NE2 HIS A 79 8.162 8.670 -14.825 1.00 3.81 N ATOM 0 H HIS A 79 4.878 10.069 -11.942 1.00 0.69 H new ATOM 0 HA HIS A 79 4.298 7.477 -11.027 1.00 0.81 H new ATOM 0 HB2 HIS A 79 5.084 6.765 -13.169 1.00 1.08 H new ATOM 0 HB3 HIS A 79 4.175 8.250 -13.369 1.00 1.08 H new ATOM 0 HD2 HIS A 79 7.713 6.803 -13.743 1.00 2.71 H new ATOM 0 HE1 HIS A 79 7.766 10.668 -15.550 1.00 3.76 H new ATOM 0 HE2 HIS A 79 9.088 8.488 -15.212 1.00 3.81 H new ATOM 1219 N ALA A 80 7.398 8.374 -10.661 1.00 0.59 N ATOM 1220 CA ALA A 80 8.608 7.968 -9.968 1.00 0.59 C ATOM 1221 C ALA A 80 8.274 7.500 -8.557 1.00 0.50 C ATOM 1222 O ALA A 80 8.849 6.513 -8.106 1.00 0.47 O ATOM 1223 CB ALA A 80 9.631 9.094 -9.914 1.00 0.69 C ATOM 0 H ALA A 80 7.392 9.343 -10.979 1.00 0.59 H new ATOM 0 HA ALA A 80 9.048 7.144 -10.529 1.00 0.59 H new ATOM 0 HB1 ALA A 80 10.522 8.751 -9.388 1.00 0.69 H new ATOM 0 HB2 ALA A 80 9.900 9.390 -10.928 1.00 0.69 H new ATOM 0 HB3 ALA A 80 9.205 9.948 -9.387 1.00 0.69 H new ATOM 1229 N GLU A 81 7.343 8.167 -7.861 1.00 0.52 N ATOM 1230 CA GLU A 81 6.920 7.735 -6.526 1.00 0.47 C ATOM 1231 C GLU A 81 6.502 6.265 -6.547 1.00 0.39 C ATOM 1232 O GLU A 81 6.792 5.498 -5.629 1.00 0.40 O ATOM 1233 CB GLU A 81 5.828 8.642 -5.921 1.00 0.50 C ATOM 1234 CG GLU A 81 6.077 8.875 -4.414 1.00 0.85 C ATOM 1235 CD GLU A 81 4.849 9.379 -3.624 1.00 1.94 C ATOM 1236 OE1 GLU A 81 3.781 8.739 -3.740 1.00 2.99 O ATOM 1237 OE2 GLU A 81 4.968 10.363 -2.857 1.00 2.82 O ATOM 0 H GLU A 81 6.871 9.005 -8.201 1.00 0.52 H new ATOM 0 HA GLU A 81 7.780 7.833 -5.864 1.00 0.47 H new ATOM 0 HB2 GLU A 81 5.814 9.599 -6.443 1.00 0.50 H new ATOM 0 HB3 GLU A 81 4.849 8.185 -6.066 1.00 0.50 H new ATOM 0 HG2 GLU A 81 6.420 7.941 -3.968 1.00 0.85 H new ATOM 0 HG3 GLU A 81 6.885 9.598 -4.301 1.00 0.85 H new ATOM 1244 N ARG A 82 5.882 5.844 -7.647 1.00 0.33 N ATOM 1245 CA ARG A 82 5.443 4.462 -7.791 1.00 0.29 C ATOM 1246 C ARG A 82 6.659 3.557 -7.882 1.00 0.29 C ATOM 1247 O ARG A 82 6.730 2.532 -7.209 1.00 0.26 O ATOM 1248 CB ARG A 82 4.614 4.286 -9.062 1.00 0.31 C ATOM 1249 CG ARG A 82 3.413 5.219 -9.080 1.00 0.31 C ATOM 1250 CD ARG A 82 2.920 5.409 -10.505 1.00 0.36 C ATOM 1251 NE ARG A 82 1.970 4.357 -10.865 1.00 0.60 N ATOM 1252 CZ ARG A 82 1.042 4.422 -11.821 1.00 1.14 C ATOM 1253 NH1 ARG A 82 1.050 5.424 -12.700 1.00 2.28 N ATOM 1254 NH2 ARG A 82 0.101 3.481 -11.871 1.00 1.25 N ATOM 0 H ARG A 82 5.674 6.440 -8.448 1.00 0.33 H new ATOM 0 HA ARG A 82 4.833 4.203 -6.926 1.00 0.29 H new ATOM 0 HB2 ARG A 82 5.239 4.479 -9.934 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.274 3.253 -9.135 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.614 4.808 -8.462 1.00 0.31 H new ATOM 0 HG3 ARG A 82 3.685 6.183 -8.650 1.00 0.31 H new ATOM 0 HD2 ARG A 82 2.445 6.385 -10.604 1.00 0.36 H new ATOM 0 HD3 ARG A 82 3.765 5.394 -11.193 1.00 0.36 H new ATOM 0 HE ARG A 82 2.022 3.488 -10.333 1.00 0.60 H new ATOM 0 HH11 ARG A 82 1.768 6.146 -12.644 1.00 2.28 H new ATOM 0 HH12 ARG A 82 0.338 5.469 -13.429 1.00 2.28 H new ATOM 0 HH21 ARG A 82 0.098 2.726 -11.185 1.00 1.25 H new ATOM 0 HH22 ARG A 82 -0.616 3.515 -12.595 1.00 1.25 H new ATOM 1268 N LEU A 83 7.619 3.922 -8.735 1.00 0.33 N ATOM 1269 CA LEU A 83 8.846 3.157 -8.870 1.00 0.36 C ATOM 1270 C LEU A 83 9.655 3.135 -7.587 1.00 0.35 C ATOM 1271 O LEU A 83 10.418 2.193 -7.411 1.00 0.36 O ATOM 1272 CB LEU A 83 9.725 3.632 -10.030 1.00 0.43 C ATOM 1273 CG LEU A 83 9.286 3.136 -11.414 1.00 0.48 C ATOM 1274 CD1 LEU A 83 8.769 1.697 -11.423 1.00 0.47 C ATOM 1275 CD2 LEU A 83 8.213 4.039 -12.024 1.00 0.50 C ATOM 0 H LEU A 83 7.564 4.742 -9.339 1.00 0.33 H new ATOM 0 HA LEU A 83 8.522 2.141 -9.094 1.00 0.36 H new ATOM 0 HB2 LEU A 83 9.736 4.722 -10.037 1.00 0.43 H new ATOM 0 HB3 LEU A 83 10.749 3.304 -9.850 1.00 0.43 H new ATOM 0 HG LEU A 83 10.195 3.169 -12.014 1.00 0.48 H new ATOM 0 HD11 LEU A 83 8.479 1.421 -12.437 1.00 0.47 H new ATOM 0 HD12 LEU A 83 9.554 1.026 -11.075 1.00 0.47 H new ATOM 0 HD13 LEU A 83 7.905 1.617 -10.764 1.00 0.47 H new ATOM 0 HD21 LEU A 83 7.928 3.655 -13.004 1.00 0.50 H new ATOM 0 HD22 LEU A 83 7.339 4.057 -11.373 1.00 0.50 H new ATOM 0 HD23 LEU A 83 8.606 5.050 -12.131 1.00 0.50 H new ATOM 1287 N LYS A 84 9.515 4.099 -6.673 1.00 0.35 N ATOM 1288 CA LYS A 84 10.152 3.915 -5.374 1.00 0.36 C ATOM 1289 C LYS A 84 9.545 2.689 -4.713 1.00 0.31 C ATOM 1290 O LYS A 84 10.280 1.866 -4.182 1.00 0.35 O ATOM 1291 CB LYS A 84 10.015 5.142 -4.464 1.00 0.41 C ATOM 1292 CG LYS A 84 11.121 6.179 -4.691 1.00 0.53 C ATOM 1293 CD LYS A 84 10.929 6.987 -5.976 1.00 0.89 C ATOM 1294 CE LYS A 84 11.884 8.183 -6.054 1.00 0.88 C ATOM 1295 NZ LYS A 84 11.550 9.233 -5.065 1.00 1.19 N ATOM 0 H LYS A 84 8.996 4.968 -6.798 1.00 0.35 H new ATOM 0 HA LYS A 84 11.221 3.777 -5.533 1.00 0.36 H new ATOM 0 HB2 LYS A 84 9.045 5.609 -4.636 1.00 0.41 H new ATOM 0 HB3 LYS A 84 10.034 4.820 -3.423 1.00 0.41 H new ATOM 0 HG2 LYS A 84 11.152 6.861 -3.841 1.00 0.53 H new ATOM 0 HG3 LYS A 84 12.085 5.672 -4.728 1.00 0.53 H new ATOM 0 HD2 LYS A 84 11.089 6.339 -6.838 1.00 0.89 H new ATOM 0 HD3 LYS A 84 9.900 7.342 -6.030 1.00 0.89 H new ATOM 0 HE2 LYS A 84 12.905 7.841 -5.887 1.00 0.88 H new ATOM 0 HE3 LYS A 84 11.850 8.608 -7.057 1.00 0.88 H new ATOM 0 HZ1 LYS A 84 12.083 10.099 -5.284 1.00 1.19 H new ATOM 0 HZ2 LYS A 84 10.531 9.435 -5.104 1.00 1.19 H new ATOM 0 HZ3 LYS A 84 11.801 8.904 -4.111 1.00 1.19 H new ATOM 1309 N VAL A 85 8.222 2.539 -4.755 1.00 0.28 N ATOM 1310 CA VAL A 85 7.602 1.343 -4.212 1.00 0.25 C ATOM 1311 C VAL A 85 8.083 0.099 -4.946 1.00 0.24 C ATOM 1312 O VAL A 85 8.630 -0.768 -4.285 1.00 0.32 O ATOM 1313 CB VAL A 85 6.078 1.479 -4.118 1.00 0.26 C ATOM 1314 CG1 VAL A 85 5.407 0.210 -3.578 1.00 0.28 C ATOM 1315 CG2 VAL A 85 5.819 2.614 -3.140 1.00 0.36 C ATOM 0 H VAL A 85 7.574 3.219 -5.152 1.00 0.28 H new ATOM 0 HA VAL A 85 7.929 1.220 -3.179 1.00 0.25 H new ATOM 0 HB VAL A 85 5.667 1.659 -5.111 1.00 0.26 H new ATOM 0 HG11 VAL A 85 4.328 0.360 -3.532 1.00 0.28 H new ATOM 0 HG12 VAL A 85 5.629 -0.628 -4.239 1.00 0.28 H new ATOM 0 HG13 VAL A 85 5.786 -0.005 -2.579 1.00 0.28 H new ATOM 0 HG21 VAL A 85 4.745 2.761 -3.030 1.00 0.36 H new ATOM 0 HG22 VAL A 85 6.253 2.366 -2.171 1.00 0.36 H new ATOM 0 HG23 VAL A 85 6.274 3.530 -3.517 1.00 0.36 H new ATOM 1325 N GLN A 86 7.928 -0.039 -6.266 1.00 0.27 N ATOM 1326 CA GLN A 86 8.339 -1.294 -6.903 1.00 0.29 C ATOM 1327 C GLN A 86 9.799 -1.626 -6.606 1.00 0.31 C ATOM 1328 O GLN A 86 10.111 -2.747 -6.215 1.00 0.41 O ATOM 1329 CB GLN A 86 8.153 -1.262 -8.429 1.00 0.42 C ATOM 1330 CG GLN A 86 6.693 -1.398 -8.843 1.00 0.69 C ATOM 1331 CD GLN A 86 6.546 -1.662 -10.337 1.00 1.39 C ATOM 1332 OE1 GLN A 86 6.724 -0.770 -11.156 1.00 2.37 O ATOM 1333 NE2 GLN A 86 6.229 -2.893 -10.725 1.00 1.71 N ATOM 0 H GLN A 86 7.539 0.667 -6.891 1.00 0.27 H new ATOM 0 HA GLN A 86 7.692 -2.062 -6.480 1.00 0.29 H new ATOM 0 HB2 GLN A 86 8.552 -0.327 -8.821 1.00 0.42 H new ATOM 0 HB3 GLN A 86 8.731 -2.069 -8.879 1.00 0.42 H new ATOM 0 HG2 GLN A 86 6.232 -2.212 -8.284 1.00 0.69 H new ATOM 0 HG3 GLN A 86 6.155 -0.487 -8.581 1.00 0.69 H new ATOM 0 HE21 GLN A 86 6.084 -3.625 -10.030 1.00 1.71 H new ATOM 0 HE22 GLN A 86 6.131 -3.105 -11.718 1.00 1.71 H new ATOM 1342 N LYS A 87 10.701 -0.665 -6.795 1.00 0.31 N ATOM 1343 CA LYS A 87 12.117 -0.834 -6.555 1.00 0.40 C ATOM 1344 C LYS A 87 12.373 -1.344 -5.138 1.00 0.38 C ATOM 1345 O LYS A 87 13.131 -2.290 -4.949 1.00 0.45 O ATOM 1346 CB LYS A 87 12.784 0.519 -6.818 1.00 0.56 C ATOM 1347 CG LYS A 87 14.287 0.390 -6.639 1.00 0.77 C ATOM 1348 CD LYS A 87 14.993 1.710 -6.921 1.00 0.76 C ATOM 1349 CE LYS A 87 16.464 1.333 -7.038 1.00 1.71 C ATOM 1350 NZ LYS A 87 17.353 2.512 -7.075 1.00 1.95 N ATOM 0 H LYS A 87 10.455 0.268 -7.126 1.00 0.31 H new ATOM 0 HA LYS A 87 12.541 -1.586 -7.220 1.00 0.40 H new ATOM 0 HB2 LYS A 87 12.556 0.858 -7.829 1.00 0.56 H new ATOM 0 HB3 LYS A 87 12.389 1.270 -6.133 1.00 0.56 H new ATOM 0 HG2 LYS A 87 14.508 0.067 -5.622 1.00 0.77 H new ATOM 0 HG3 LYS A 87 14.670 -0.380 -7.308 1.00 0.77 H new ATOM 0 HD2 LYS A 87 14.626 2.169 -7.839 1.00 0.76 H new ATOM 0 HD3 LYS A 87 14.829 2.428 -6.118 1.00 0.76 H new ATOM 0 HE2 LYS A 87 16.741 0.700 -6.195 1.00 1.71 H new ATOM 0 HE3 LYS A 87 16.613 0.742 -7.942 1.00 1.71 H new ATOM 0 HZ1 LYS A 87 18.342 2.199 -7.155 1.00 1.95 H new ATOM 0 HZ2 LYS A 87 17.110 3.104 -7.894 1.00 1.95 H new ATOM 0 HZ3 LYS A 87 17.234 3.064 -6.202 1.00 1.95 H new ATOM 1364 N ASN A 88 11.771 -0.696 -4.144 1.00 0.34 N ATOM 1365 CA ASN A 88 12.000 -1.007 -2.741 1.00 0.34 C ATOM 1366 C ASN A 88 11.132 -2.176 -2.271 1.00 0.42 C ATOM 1367 O ASN A 88 11.297 -2.620 -1.139 1.00 0.74 O ATOM 1368 CB ASN A 88 11.699 0.225 -1.874 1.00 0.35 C ATOM 1369 CG ASN A 88 12.713 1.354 -2.049 1.00 0.39 C ATOM 1370 OD1 ASN A 88 13.229 1.602 -3.136 1.00 0.91 O ATOM 1371 ND2 ASN A 88 13.037 2.057 -0.973 1.00 1.04 N ATOM 0 H ASN A 88 11.107 0.064 -4.293 1.00 0.34 H new ATOM 0 HA ASN A 88 13.047 -1.293 -2.636 1.00 0.34 H new ATOM 0 HB2 ASN A 88 10.705 0.599 -2.120 1.00 0.35 H new ATOM 0 HB3 ASN A 88 11.677 -0.074 -0.826 1.00 0.35 H new ATOM 0 HD21 ASN A 88 13.720 2.811 -1.043 1.00 1.04 H new ATOM 0 HD22 ASN A 88 12.603 1.844 -0.075 1.00 1.04 H new ATOM 1378 N ALA A 89 10.181 -2.628 -3.092 1.00 0.28 N ATOM 1379 CA ALA A 89 9.156 -3.589 -2.729 1.00 0.28 C ATOM 1380 C ALA A 89 8.565 -4.215 -3.995 1.00 0.31 C ATOM 1381 O ALA A 89 7.407 -3.954 -4.346 1.00 0.30 O ATOM 1382 CB ALA A 89 8.046 -2.870 -1.962 1.00 0.28 C ATOM 0 H ALA A 89 10.108 -2.319 -4.061 1.00 0.28 H new ATOM 0 HA ALA A 89 9.594 -4.370 -2.108 1.00 0.28 H new ATOM 0 HB1 ALA A 89 7.272 -3.586 -1.686 1.00 0.28 H new ATOM 0 HB2 ALA A 89 8.460 -2.418 -1.061 1.00 0.28 H new ATOM 0 HB3 ALA A 89 7.613 -2.093 -2.592 1.00 0.28 H new ATOM 1388 N PRO A 90 9.300 -5.112 -4.664 1.00 0.42 N ATOM 1389 CA PRO A 90 8.909 -5.674 -5.954 1.00 0.52 C ATOM 1390 C PRO A 90 7.823 -6.754 -5.826 1.00 0.68 C ATOM 1391 O PRO A 90 7.666 -7.587 -6.712 1.00 1.44 O ATOM 1392 CB PRO A 90 10.218 -6.232 -6.527 1.00 0.63 C ATOM 1393 CG PRO A 90 10.990 -6.650 -5.276 1.00 0.63 C ATOM 1394 CD PRO A 90 10.634 -5.542 -4.288 1.00 0.50 C ATOM 0 HA PRO A 90 8.455 -4.927 -6.604 1.00 0.52 H new ATOM 0 HB2 PRO A 90 10.040 -7.077 -7.192 1.00 0.63 H new ATOM 0 HB3 PRO A 90 10.759 -5.481 -7.103 1.00 0.63 H new ATOM 0 HG2 PRO A 90 10.680 -7.631 -4.916 1.00 0.63 H new ATOM 0 HG3 PRO A 90 12.063 -6.702 -5.459 1.00 0.63 H new ATOM 0 HD2 PRO A 90 10.655 -5.908 -3.261 1.00 0.50 H new ATOM 0 HD3 PRO A 90 11.345 -4.718 -4.347 1.00 0.50 H new ATOM 1402 N LYS A 91 7.057 -6.742 -4.733 1.00 0.44 N ATOM 1403 CA LYS A 91 6.044 -7.724 -4.396 1.00 0.41 C ATOM 1404 C LYS A 91 4.846 -7.020 -3.763 1.00 0.39 C ATOM 1405 O LYS A 91 3.722 -7.294 -4.161 1.00 0.48 O ATOM 1406 CB LYS A 91 6.656 -8.842 -3.538 1.00 0.45 C ATOM 1407 CG LYS A 91 7.461 -8.323 -2.339 1.00 1.01 C ATOM 1408 CD LYS A 91 8.283 -9.431 -1.668 1.00 1.10 C ATOM 1409 CE LYS A 91 7.653 -9.851 -0.334 1.00 2.10 C ATOM 1410 NZ LYS A 91 8.640 -10.382 0.624 1.00 2.59 N ATOM 0 H LYS A 91 7.136 -6.008 -4.029 1.00 0.44 H new ATOM 0 HA LYS A 91 5.667 -8.220 -5.291 1.00 0.41 H new ATOM 0 HB2 LYS A 91 5.858 -9.490 -3.176 1.00 0.45 H new ATOM 0 HB3 LYS A 91 7.305 -9.455 -4.163 1.00 0.45 H new ATOM 0 HG2 LYS A 91 8.129 -7.527 -2.669 1.00 1.01 H new ATOM 0 HG3 LYS A 91 6.780 -7.885 -1.609 1.00 1.01 H new ATOM 0 HD2 LYS A 91 8.347 -10.293 -2.331 1.00 1.10 H new ATOM 0 HD3 LYS A 91 9.302 -9.082 -1.499 1.00 1.10 H new ATOM 0 HE2 LYS A 91 7.148 -8.993 0.110 1.00 2.10 H new ATOM 0 HE3 LYS A 91 6.891 -10.608 -0.520 1.00 2.10 H new ATOM 0 HZ1 LYS A 91 8.149 -10.922 1.365 1.00 2.59 H new ATOM 0 HZ2 LYS A 91 9.307 -11.006 0.126 1.00 2.59 H new ATOM 0 HZ3 LYS A 91 9.162 -9.594 1.058 1.00 2.59 H new ATOM 1424 N THR A 92 5.041 -6.058 -2.854 1.00 0.33 N ATOM 1425 CA THR A 92 3.934 -5.247 -2.349 1.00 0.29 C ATOM 1426 C THR A 92 3.216 -4.532 -3.478 1.00 0.31 C ATOM 1427 O THR A 92 1.990 -4.537 -3.532 1.00 0.33 O ATOM 1428 CB THR A 92 4.438 -4.199 -1.364 1.00 0.26 C ATOM 1429 OG1 THR A 92 5.381 -4.811 -0.532 1.00 0.32 O ATOM 1430 CG2 THR A 92 3.298 -3.659 -0.505 1.00 0.29 C ATOM 0 H THR A 92 5.951 -5.825 -2.456 1.00 0.33 H new ATOM 0 HA THR A 92 3.243 -5.927 -1.850 1.00 0.29 H new ATOM 0 HB THR A 92 4.874 -3.366 -1.916 1.00 0.26 H new ATOM 0 HG1 THR A 92 4.926 -5.212 0.238 1.00 0.32 H new ATOM 0 HG21 THR A 92 3.687 -2.913 0.188 1.00 0.29 H new ATOM 0 HG22 THR A 92 2.545 -3.201 -1.146 1.00 0.29 H new ATOM 0 HG23 THR A 92 2.847 -4.477 0.057 1.00 0.29 H new ATOM 1438 N PHE A 93 3.965 -3.914 -4.393 1.00 0.33 N ATOM 1439 CA PHE A 93 3.331 -3.262 -5.525 1.00 0.37 C ATOM 1440 C PHE A 93 2.488 -4.259 -6.273 1.00 0.40 C ATOM 1441 O PHE A 93 1.323 -4.012 -6.563 1.00 0.42 O ATOM 1442 CB PHE A 93 4.379 -2.696 -6.468 1.00 0.41 C ATOM 1443 CG PHE A 93 3.834 -1.653 -7.421 1.00 0.56 C ATOM 1444 CD1 PHE A 93 3.237 -2.035 -8.638 1.00 1.67 C ATOM 1445 CD2 PHE A 93 3.962 -0.290 -7.106 1.00 1.59 C ATOM 1446 CE1 PHE A 93 2.797 -1.056 -9.545 1.00 1.79 C ATOM 1447 CE2 PHE A 93 3.541 0.687 -8.019 1.00 1.65 C ATOM 1448 CZ PHE A 93 2.966 0.307 -9.245 1.00 0.96 C ATOM 0 H PHE A 93 4.983 -3.855 -4.370 1.00 0.33 H new ATOM 0 HA PHE A 93 2.708 -2.449 -5.153 1.00 0.37 H new ATOM 0 HB2 PHE A 93 5.184 -2.255 -5.881 1.00 0.41 H new ATOM 0 HB3 PHE A 93 4.815 -3.511 -7.045 1.00 0.41 H new ATOM 0 HD1 PHE A 93 3.117 -3.082 -8.875 1.00 1.67 H new ATOM 0 HD2 PHE A 93 4.386 0.006 -6.158 1.00 1.59 H new ATOM 0 HE1 PHE A 93 2.329 -1.351 -10.473 1.00 1.79 H new ATOM 0 HE2 PHE A 93 3.658 1.734 -7.780 1.00 1.65 H new ATOM 0 HZ PHE A 93 2.655 1.060 -9.954 1.00 0.96 H new ATOM 1458 N GLN A 94 3.099 -5.402 -6.563 1.00 0.42 N ATOM 1459 CA GLN A 94 2.401 -6.455 -7.252 1.00 0.47 C ATOM 1460 C GLN A 94 1.166 -6.898 -6.462 1.00 0.48 C ATOM 1461 O GLN A 94 0.202 -7.339 -7.066 1.00 0.53 O ATOM 1462 CB GLN A 94 3.342 -7.626 -7.549 1.00 0.52 C ATOM 1463 CG GLN A 94 2.682 -8.553 -8.574 1.00 0.88 C ATOM 1464 CD GLN A 94 3.547 -9.758 -8.926 1.00 0.96 C ATOM 1465 OE1 GLN A 94 4.571 -10.014 -8.307 1.00 1.06 O ATOM 1466 NE2 GLN A 94 3.142 -10.530 -9.926 1.00 1.40 N ATOM 0 H GLN A 94 4.069 -5.612 -6.329 1.00 0.42 H new ATOM 0 HA GLN A 94 2.050 -6.070 -8.209 1.00 0.47 H new ATOM 0 HB2 GLN A 94 4.292 -7.256 -7.934 1.00 0.52 H new ATOM 0 HB3 GLN A 94 3.561 -8.174 -6.633 1.00 0.52 H new ATOM 0 HG2 GLN A 94 1.727 -8.900 -8.180 1.00 0.88 H new ATOM 0 HG3 GLN A 94 2.467 -7.989 -9.481 1.00 0.88 H new ATOM 0 HE21 GLN A 94 2.286 -10.302 -10.432 1.00 1.40 H new ATOM 0 HE22 GLN A 94 3.687 -11.351 -10.189 1.00 1.40 H new ATOM 1475 N PHE A 95 1.162 -6.779 -5.132 1.00 0.46 N ATOM 1476 CA PHE A 95 0.044 -7.197 -4.301 1.00 0.48 C ATOM 1477 C PHE A 95 -1.156 -6.304 -4.573 1.00 0.51 C ATOM 1478 O PHE A 95 -2.236 -6.800 -4.870 1.00 0.60 O ATOM 1479 CB PHE A 95 0.421 -7.166 -2.815 1.00 0.50 C ATOM 1480 CG PHE A 95 -0.569 -7.876 -1.913 1.00 0.58 C ATOM 1481 CD1 PHE A 95 -1.803 -7.275 -1.601 1.00 0.74 C ATOM 1482 CD2 PHE A 95 -0.252 -9.136 -1.372 1.00 0.79 C ATOM 1483 CE1 PHE A 95 -2.716 -7.931 -0.756 1.00 0.85 C ATOM 1484 CE2 PHE A 95 -1.159 -9.787 -0.517 1.00 0.96 C ATOM 1485 CZ PHE A 95 -2.392 -9.185 -0.210 1.00 0.90 C ATOM 0 H PHE A 95 1.942 -6.387 -4.604 1.00 0.46 H new ATOM 0 HA PHE A 95 -0.215 -8.226 -4.552 1.00 0.48 H new ATOM 0 HB2 PHE A 95 1.403 -7.623 -2.690 1.00 0.50 H new ATOM 0 HB3 PHE A 95 0.509 -6.128 -2.495 1.00 0.50 H new ATOM 0 HD1 PHE A 95 -2.049 -6.307 -2.012 1.00 0.74 H new ATOM 0 HD2 PHE A 95 0.691 -9.604 -1.614 1.00 0.79 H new ATOM 0 HE1 PHE A 95 -3.666 -7.471 -0.527 1.00 0.85 H new ATOM 0 HE2 PHE A 95 -0.908 -10.750 -0.096 1.00 0.96 H new ATOM 0 HZ PHE A 95 -3.090 -9.686 0.445 1.00 0.90 H new ATOM 1495 N ILE A 96 -0.999 -4.982 -4.479 1.00 0.48 N ATOM 1496 CA ILE A 96 -2.107 -4.089 -4.789 1.00 0.53 C ATOM 1497 C ILE A 96 -2.458 -4.254 -6.270 1.00 0.54 C ATOM 1498 O ILE A 96 -3.611 -4.093 -6.649 1.00 0.64 O ATOM 1499 CB ILE A 96 -1.780 -2.629 -4.427 1.00 0.58 C ATOM 1500 CG1 ILE A 96 -1.735 -2.361 -2.909 1.00 0.76 C ATOM 1501 CG2 ILE A 96 -2.890 -1.686 -4.873 1.00 0.66 C ATOM 1502 CD1 ILE A 96 -0.601 -3.060 -2.191 1.00 0.80 C ATOM 0 H ILE A 96 -0.135 -4.518 -4.197 1.00 0.48 H new ATOM 0 HA ILE A 96 -2.974 -4.354 -4.184 1.00 0.53 H new ATOM 0 HB ILE A 96 -0.816 -2.465 -4.909 1.00 0.58 H new ATOM 0 HG12 ILE A 96 -1.649 -1.287 -2.743 1.00 0.76 H new ATOM 0 HG13 ILE A 96 -2.680 -2.677 -2.467 1.00 0.76 H new ATOM 0 HG21 ILE A 96 -2.629 -0.663 -4.603 1.00 0.66 H new ATOM 0 HG22 ILE A 96 -3.014 -1.755 -5.954 1.00 0.66 H new ATOM 0 HG23 ILE A 96 -3.823 -1.964 -4.382 1.00 0.66 H new ATOM 0 HD11 ILE A 96 -0.640 -2.820 -1.128 1.00 0.80 H new ATOM 0 HD12 ILE A 96 -0.696 -4.138 -2.323 1.00 0.80 H new ATOM 0 HD13 ILE A 96 0.351 -2.726 -2.603 1.00 0.80 H new ATOM 1514 N ASN A 97 -1.481 -4.585 -7.116 1.00 0.53 N ATOM 1515 CA ASN A 97 -1.723 -4.770 -8.535 1.00 0.59 C ATOM 1516 C ASN A 97 -2.467 -6.089 -8.805 1.00 0.71 C ATOM 1517 O ASN A 97 -3.125 -6.208 -9.830 1.00 0.86 O ATOM 1518 CB ASN A 97 -0.398 -4.712 -9.307 1.00 0.57 C ATOM 1519 CG ASN A 97 -0.556 -4.213 -10.740 1.00 0.68 C ATOM 1520 OD1 ASN A 97 0.030 -3.201 -11.110 1.00 1.46 O ATOM 1521 ND2 ASN A 97 -1.322 -4.893 -11.580 1.00 1.52 N ATOM 0 H ASN A 97 -0.511 -4.730 -6.834 1.00 0.53 H new ATOM 0 HA ASN A 97 -2.363 -3.960 -8.885 1.00 0.59 H new ATOM 0 HB2 ASN A 97 0.295 -4.059 -8.777 1.00 0.57 H new ATOM 0 HB3 ASN A 97 0.049 -5.706 -9.323 1.00 0.57 H new ATOM 0 HD21 ASN A 97 -1.428 -4.576 -12.544 1.00 1.52 H new ATOM 0 HD22 ASN A 97 -1.805 -5.733 -11.263 1.00 1.52 H new ATOM 1528 N ASP A 98 -2.356 -7.090 -7.926 1.00 0.70 N ATOM 1529 CA ASP A 98 -3.121 -8.342 -7.960 1.00 0.81 C ATOM 1530 C ASP A 98 -4.545 -7.978 -7.625 1.00 0.82 C ATOM 1531 O ASP A 98 -5.492 -8.270 -8.347 1.00 0.87 O ATOM 1532 CB ASP A 98 -2.606 -9.313 -6.884 1.00 0.85 C ATOM 1533 CG ASP A 98 -3.112 -10.756 -7.012 1.00 1.34 C ATOM 1534 OD1 ASP A 98 -3.369 -11.177 -8.157 1.00 1.51 O ATOM 1535 OD2 ASP A 98 -3.189 -11.452 -5.965 1.00 2.76 O ATOM 0 H ASP A 98 -1.706 -7.049 -7.141 1.00 0.70 H new ATOM 0 HA ASP A 98 -3.030 -8.820 -8.935 1.00 0.81 H new ATOM 0 HB2 ASP A 98 -1.517 -9.322 -6.917 1.00 0.85 H new ATOM 0 HB3 ASP A 98 -2.892 -8.930 -5.904 1.00 0.85 H new