USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 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 74 MET CE :methyl -166:sc= -0.0314 (180deg=-0.369) USER MOD Set 1.2: A 97 ASN : amide:sc= 0.218 K(o=0.19,f=-0.51) USER MOD Single : A 16 HIS : no HD1:sc= 0.674 K(o=0.67,f=-4!) USER MOD Single : A 20 HIS : no HD1:sc= -0.484 K(o=-0.48,f=-3!) USER MOD Single : A 49 LYS NZ :NH3+ -143:sc= -0.0609 (180deg=-0.305) USER MOD Single : A 53 SER OG : rot -48:sc= 0.499 USER MOD Single : A 54 ASN : amide:sc= -0.297 K(o=-0.3,f=-1.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.343 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 41:sc= 0.125 USER MOD Single : A 62 ASN : amide:sc= -0.054 X(o=-0.054,f=-0.25) USER MOD Single : A 75 HIS : no HE2:sc= -4.17! C(o=-4.2!,f=-8.4!) USER MOD Single : A 76 SER OG : rot 176:sc= 0.855 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0643 USER MOD Single : A 79 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.24) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc=-0.00956 X(o=-0.0096,f=-0.32) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.318 K(o=-0.32,f=-1.7) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -167:sc= -0.483 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.057 11.824 2.111 1.00 0.71 N ATOM 184 CA PHE A 14 -7.338 11.357 1.586 1.00 0.75 C ATOM 185 C PHE A 14 -7.130 10.064 0.818 1.00 0.69 C ATOM 186 O PHE A 14 -7.755 9.055 1.114 1.00 0.75 O ATOM 187 CB PHE A 14 -7.984 12.415 0.672 1.00 0.80 C ATOM 188 CG PHE A 14 -9.060 11.863 -0.245 1.00 0.92 C ATOM 189 CD1 PHE A 14 -10.232 11.305 0.297 1.00 2.09 C ATOM 190 CD2 PHE A 14 -8.867 11.861 -1.640 1.00 2.56 C ATOM 191 CE1 PHE A 14 -11.207 10.751 -0.551 1.00 2.56 C ATOM 192 CE2 PHE A 14 -9.840 11.302 -2.487 1.00 3.37 C ATOM 193 CZ PHE A 14 -11.010 10.745 -1.943 1.00 2.80 C ATOM 0 HA PHE A 14 -8.012 11.181 2.425 1.00 0.75 H new ATOM 0 HB2 PHE A 14 -8.417 13.200 1.292 1.00 0.80 H new ATOM 0 HB3 PHE A 14 -7.207 12.880 0.065 1.00 0.80 H new ATOM 0 HD1 PHE A 14 -10.383 11.302 1.366 1.00 2.09 H new ATOM 0 HD2 PHE A 14 -7.969 12.290 -2.060 1.00 2.56 H new ATOM 0 HE1 PHE A 14 -12.109 10.329 -0.132 1.00 2.56 H new ATOM 0 HE2 PHE A 14 -9.688 11.301 -3.556 1.00 3.37 H new ATOM 0 HZ PHE A 14 -11.756 10.313 -2.593 1.00 2.80 H new ATOM 203 N ILE A 15 -6.250 10.074 -0.178 1.00 0.59 N ATOM 204 CA ILE A 15 -5.996 8.878 -0.962 1.00 0.57 C ATOM 205 C ILE A 15 -5.463 7.737 -0.096 1.00 0.52 C ATOM 206 O ILE A 15 -5.748 6.574 -0.372 1.00 0.56 O ATOM 207 CB ILE A 15 -5.044 9.176 -2.112 1.00 0.55 C ATOM 208 CG1 ILE A 15 -3.672 9.579 -1.552 1.00 0.50 C ATOM 209 CG2 ILE A 15 -5.662 10.214 -3.050 1.00 0.61 C ATOM 210 CD1 ILE A 15 -2.898 10.548 -2.428 1.00 0.51 C ATOM 0 H ILE A 15 -5.707 10.891 -0.457 1.00 0.59 H new ATOM 0 HA ILE A 15 -6.949 8.553 -1.380 1.00 0.57 H new ATOM 0 HB ILE A 15 -4.881 8.285 -2.718 1.00 0.55 H new ATOM 0 HG12 ILE A 15 -3.812 10.029 -0.569 1.00 0.50 H new ATOM 0 HG13 ILE A 15 -3.073 8.680 -1.409 1.00 0.50 H new ATOM 0 HG21 ILE A 15 -4.973 10.420 -3.869 1.00 0.61 H new ATOM 0 HG22 ILE A 15 -6.599 9.829 -3.452 1.00 0.61 H new ATOM 0 HG23 ILE A 15 -5.855 11.134 -2.498 1.00 0.61 H new ATOM 0 HD11 ILE A 15 -1.942 10.779 -1.958 1.00 0.51 H new ATOM 0 HD12 ILE A 15 -2.723 10.096 -3.404 1.00 0.51 H new ATOM 0 HD13 ILE A 15 -3.473 11.466 -2.552 1.00 0.51 H new ATOM 222 N HIS A 16 -4.676 8.045 0.940 1.00 0.48 N ATOM 223 CA HIS A 16 -4.173 7.019 1.839 1.00 0.44 C ATOM 224 C HIS A 16 -5.382 6.347 2.508 1.00 0.55 C ATOM 225 O HIS A 16 -5.529 5.130 2.472 1.00 0.56 O ATOM 226 CB HIS A 16 -3.191 7.656 2.841 1.00 0.42 C ATOM 227 CG HIS A 16 -2.643 6.759 3.928 1.00 0.40 C ATOM 228 ND1 HIS A 16 -1.347 6.286 4.019 1.00 0.49 N ATOM 229 CD2 HIS A 16 -3.274 6.471 5.105 1.00 0.73 C ATOM 230 CE1 HIS A 16 -1.202 5.719 5.232 1.00 0.51 C ATOM 231 NE2 HIS A 16 -2.354 5.836 5.915 1.00 0.67 N ATOM 0 H HIS A 16 -4.379 8.993 1.170 1.00 0.48 H new ATOM 0 HA HIS A 16 -3.613 6.248 1.310 1.00 0.44 H new ATOM 0 HB2 HIS A 16 -2.349 8.061 2.280 1.00 0.42 H new ATOM 0 HB3 HIS A 16 -3.692 8.499 3.317 1.00 0.42 H new ATOM 0 HD2 HIS A 16 -4.300 6.698 5.355 1.00 0.73 H new ATOM 0 HE1 HIS A 16 -0.303 5.245 5.598 1.00 0.51 H new ATOM 0 HE2 HIS A 16 -2.520 5.511 6.868 1.00 0.67 H new ATOM 240 N GLU A 17 -6.288 7.131 3.091 1.00 0.61 N ATOM 241 CA GLU A 17 -7.532 6.636 3.673 1.00 0.65 C ATOM 242 C GLU A 17 -8.315 5.814 2.652 1.00 0.65 C ATOM 243 O GLU A 17 -8.859 4.769 2.987 1.00 0.65 O ATOM 244 CB GLU A 17 -8.400 7.797 4.175 1.00 0.65 C ATOM 245 CG GLU A 17 -7.841 8.463 5.433 1.00 0.81 C ATOM 246 CD GLU A 17 -8.661 9.713 5.757 1.00 1.29 C ATOM 247 OE1 GLU A 17 -8.432 10.746 5.083 1.00 2.29 O ATOM 248 OE2 GLU A 17 -9.527 9.616 6.653 1.00 1.84 O ATOM 0 H GLU A 17 -6.176 8.141 3.173 1.00 0.61 H new ATOM 0 HA GLU A 17 -7.273 5.999 4.519 1.00 0.65 H new ATOM 0 HB2 GLU A 17 -8.490 8.543 3.386 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -9.405 7.429 4.382 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -7.874 7.767 6.271 1.00 0.81 H new ATOM 0 HG3 GLU A 17 -6.795 8.731 5.281 1.00 0.81 H new ATOM 255 N PHE A 18 -8.355 6.257 1.399 1.00 0.66 N ATOM 256 CA PHE A 18 -9.042 5.556 0.328 1.00 0.70 C ATOM 257 C PHE A 18 -8.475 4.151 0.180 1.00 0.64 C ATOM 258 O PHE A 18 -9.233 3.200 0.038 1.00 0.60 O ATOM 259 CB PHE A 18 -8.939 6.361 -0.972 1.00 0.78 C ATOM 260 CG PHE A 18 -10.203 6.331 -1.799 1.00 0.87 C ATOM 261 CD1 PHE A 18 -11.292 7.132 -1.410 1.00 2.20 C ATOM 262 CD2 PHE A 18 -10.299 5.527 -2.949 1.00 1.50 C ATOM 263 CE1 PHE A 18 -12.473 7.136 -2.169 1.00 2.37 C ATOM 264 CE2 PHE A 18 -11.481 5.535 -3.713 1.00 1.73 C ATOM 265 CZ PHE A 18 -12.567 6.340 -3.323 1.00 1.50 C ATOM 0 H PHE A 18 -7.906 7.122 1.099 1.00 0.66 H new ATOM 0 HA PHE A 18 -10.100 5.458 0.570 1.00 0.70 H new ATOM 0 HB2 PHE A 18 -8.696 7.396 -0.731 1.00 0.78 H new ATOM 0 HB3 PHE A 18 -8.114 5.970 -1.568 1.00 0.78 H new ATOM 0 HD1 PHE A 18 -11.219 7.746 -0.524 1.00 2.20 H new ATOM 0 HD2 PHE A 18 -9.467 4.905 -3.245 1.00 1.50 H new ATOM 0 HE1 PHE A 18 -13.308 7.750 -1.866 1.00 2.37 H new ATOM 0 HE2 PHE A 18 -11.554 4.923 -4.600 1.00 1.73 H new ATOM 0 HZ PHE A 18 -13.473 6.346 -3.911 1.00 1.50 H new ATOM 275 N GLY A 19 -7.152 4.003 0.272 1.00 0.67 N ATOM 276 CA GLY A 19 -6.507 2.705 0.350 1.00 0.69 C ATOM 277 C GLY A 19 -7.154 1.829 1.423 1.00 0.60 C ATOM 278 O GLY A 19 -7.528 0.692 1.150 1.00 0.55 O ATOM 0 H GLY A 19 -6.501 4.788 0.294 1.00 0.67 H new ATOM 0 HA2 GLY A 19 -6.570 2.206 -0.617 1.00 0.69 H new ATOM 0 HA3 GLY A 19 -5.448 2.835 0.573 1.00 0.69 H new ATOM 282 N HIS A 20 -7.332 2.357 2.640 1.00 0.59 N ATOM 283 CA HIS A 20 -8.006 1.599 3.691 1.00 0.54 C ATOM 284 C HIS A 20 -9.403 1.174 3.246 1.00 0.43 C ATOM 285 O HIS A 20 -9.747 0.001 3.351 1.00 0.44 O ATOM 286 CB HIS A 20 -8.110 2.387 5.008 1.00 0.74 C ATOM 287 CG HIS A 20 -6.847 2.500 5.820 1.00 1.06 C ATOM 288 ND1 HIS A 20 -6.504 1.629 6.830 1.00 0.49 N ATOM 289 CD2 HIS A 20 -5.960 3.544 5.836 1.00 3.46 C ATOM 290 CE1 HIS A 20 -5.443 2.148 7.469 1.00 1.66 C ATOM 291 NE2 HIS A 20 -5.081 3.306 6.883 1.00 3.80 N ATOM 0 H HIS A 20 -7.024 3.290 2.915 1.00 0.59 H new ATOM 0 HA HIS A 20 -7.394 0.715 3.873 1.00 0.54 H new ATOM 0 HB2 HIS A 20 -8.460 3.393 4.778 1.00 0.74 H new ATOM 0 HB3 HIS A 20 -8.874 1.918 5.628 1.00 0.74 H new ATOM 0 HD2 HIS A 20 -5.947 4.389 5.164 1.00 3.46 H new ATOM 0 HE1 HIS A 20 -4.954 1.704 8.323 1.00 1.66 H new ATOM 0 HE2 HIS A 20 -4.300 3.901 7.160 1.00 3.80 H new ATOM 300 N ALA A 21 -10.217 2.115 2.773 1.00 0.51 N ATOM 301 CA ALA A 21 -11.582 1.822 2.365 1.00 0.55 C ATOM 302 C ALA A 21 -11.625 0.802 1.228 1.00 0.64 C ATOM 303 O ALA A 21 -12.607 0.083 1.088 1.00 0.81 O ATOM 304 CB ALA A 21 -12.294 3.113 1.959 1.00 0.65 C ATOM 0 H ALA A 21 -9.949 3.093 2.664 1.00 0.51 H new ATOM 0 HA ALA A 21 -12.101 1.381 3.216 1.00 0.55 H new ATOM 0 HB1 ALA A 21 -13.316 2.885 1.655 1.00 0.65 H new ATOM 0 HB2 ALA A 21 -12.312 3.800 2.805 1.00 0.65 H new ATOM 0 HB3 ALA A 21 -11.763 3.576 1.127 1.00 0.65 H new ATOM 310 N VAL A 22 -10.587 0.721 0.396 1.00 0.64 N ATOM 311 CA VAL A 22 -10.570 -0.294 -0.649 1.00 0.79 C ATOM 312 C VAL A 22 -10.348 -1.662 -0.026 1.00 0.74 C ATOM 313 O VAL A 22 -10.991 -2.638 -0.413 1.00 0.86 O ATOM 314 CB VAL A 22 -9.529 0.043 -1.728 1.00 0.91 C ATOM 315 CG1 VAL A 22 -9.334 -1.132 -2.693 1.00 1.02 C ATOM 316 CG2 VAL A 22 -9.991 1.261 -2.538 1.00 1.00 C ATOM 0 H VAL A 22 -9.769 1.329 0.424 1.00 0.64 H new ATOM 0 HA VAL A 22 -11.535 -0.313 -1.155 1.00 0.79 H new ATOM 0 HB VAL A 22 -8.586 0.255 -1.224 1.00 0.91 H new ATOM 0 HG11 VAL A 22 -8.592 -0.865 -3.446 1.00 1.02 H new ATOM 0 HG12 VAL A 22 -8.991 -2.005 -2.138 1.00 1.02 H new ATOM 0 HG13 VAL A 22 -10.281 -1.362 -3.182 1.00 1.02 H new ATOM 0 HG21 VAL A 22 -9.248 1.494 -3.301 1.00 1.00 H new ATOM 0 HG22 VAL A 22 -10.945 1.039 -3.016 1.00 1.00 H new ATOM 0 HG23 VAL A 22 -10.109 2.117 -1.873 1.00 1.00 H new ATOM 326 N ASP A 23 -9.469 -1.735 0.969 1.00 0.61 N ATOM 327 CA ASP A 23 -9.191 -2.996 1.630 1.00 0.67 C ATOM 328 C ASP A 23 -10.395 -3.517 2.408 1.00 0.63 C ATOM 329 O ASP A 23 -10.408 -4.676 2.821 1.00 0.62 O ATOM 330 CB ASP A 23 -8.009 -2.841 2.585 1.00 0.66 C ATOM 331 CG ASP A 23 -7.127 -4.087 2.592 1.00 0.98 C ATOM 332 OD1 ASP A 23 -7.107 -4.794 1.562 1.00 2.49 O ATOM 333 OD2 ASP A 23 -6.493 -4.334 3.639 1.00 1.38 O ATOM 0 H ASP A 23 -8.943 -0.939 1.330 1.00 0.61 H new ATOM 0 HA ASP A 23 -8.953 -3.719 0.849 1.00 0.67 H new ATOM 0 HB2 ASP A 23 -7.415 -1.975 2.292 1.00 0.66 H new ATOM 0 HB3 ASP A 23 -8.377 -2.649 3.593 1.00 0.66 H new ATOM 692 N ASP A 46 3.950 -12.024 5.266 1.00 0.70 N ATOM 693 CA ASP A 46 5.343 -11.916 4.826 1.00 0.56 C ATOM 694 C ASP A 46 5.591 -10.593 4.105 1.00 0.43 C ATOM 695 O ASP A 46 6.567 -9.906 4.386 1.00 0.40 O ATOM 696 CB ASP A 46 5.697 -13.075 3.885 1.00 0.86 C ATOM 697 CG ASP A 46 5.733 -14.436 4.577 1.00 2.24 C ATOM 698 OD1 ASP A 46 5.737 -14.454 5.828 1.00 3.81 O ATOM 699 OD2 ASP A 46 5.711 -15.441 3.834 1.00 2.94 O ATOM 0 HA ASP A 46 5.974 -11.958 5.714 1.00 0.56 H new ATOM 0 HB2 ASP A 46 4.970 -13.108 3.074 1.00 0.86 H new ATOM 0 HB3 ASP A 46 6.670 -12.881 3.433 1.00 0.86 H new ATOM 704 N ILE A 47 4.687 -10.228 3.193 1.00 0.46 N ATOM 705 CA ILE A 47 4.685 -8.973 2.453 1.00 0.50 C ATOM 706 C ILE A 47 4.905 -7.814 3.436 1.00 0.49 C ATOM 707 O ILE A 47 5.888 -7.080 3.359 1.00 0.49 O ATOM 708 CB ILE A 47 3.347 -8.861 1.681 1.00 0.63 C ATOM 709 CG1 ILE A 47 3.090 -10.002 0.682 1.00 0.67 C ATOM 710 CG2 ILE A 47 3.228 -7.519 0.959 1.00 0.75 C ATOM 711 CD1 ILE A 47 3.846 -9.789 -0.620 1.00 0.68 C ATOM 0 H ILE A 47 3.903 -10.830 2.942 1.00 0.46 H new ATOM 0 HA ILE A 47 5.493 -8.934 1.723 1.00 0.50 H new ATOM 0 HB ILE A 47 2.581 -8.940 2.452 1.00 0.63 H new ATOM 0 HG12 ILE A 47 3.391 -10.950 1.127 1.00 0.67 H new ATOM 0 HG13 ILE A 47 2.022 -10.072 0.476 1.00 0.67 H new ATOM 0 HG21 ILE A 47 2.277 -7.475 0.428 1.00 0.75 H new ATOM 0 HG22 ILE A 47 3.275 -6.709 1.687 1.00 0.75 H new ATOM 0 HG23 ILE A 47 4.047 -7.415 0.247 1.00 0.75 H new ATOM 0 HD11 ILE A 47 3.639 -10.615 -1.300 1.00 0.68 H new ATOM 0 HD12 ILE A 47 3.525 -8.853 -1.078 1.00 0.68 H new ATOM 0 HD13 ILE A 47 4.916 -9.746 -0.417 1.00 0.68 H new ATOM 723 N PHE A 48 4.003 -7.654 4.402 1.00 0.49 N ATOM 724 CA PHE A 48 4.114 -6.621 5.419 1.00 0.48 C ATOM 725 C PHE A 48 5.319 -6.832 6.329 1.00 0.53 C ATOM 726 O PHE A 48 5.854 -5.865 6.856 1.00 0.53 O ATOM 727 CB PHE A 48 2.818 -6.605 6.233 1.00 0.52 C ATOM 728 CG PHE A 48 2.874 -5.727 7.463 1.00 0.53 C ATOM 729 CD1 PHE A 48 3.245 -4.383 7.333 1.00 0.46 C ATOM 730 CD2 PHE A 48 2.623 -6.259 8.741 1.00 0.63 C ATOM 731 CE1 PHE A 48 3.378 -3.570 8.465 1.00 0.49 C ATOM 732 CE2 PHE A 48 2.708 -5.434 9.877 1.00 0.64 C ATOM 733 CZ PHE A 48 3.092 -4.087 9.739 1.00 0.58 C ATOM 0 H PHE A 48 3.174 -8.241 4.498 1.00 0.49 H new ATOM 0 HA PHE A 48 4.266 -5.660 4.927 1.00 0.48 H new ATOM 0 HB2 PHE A 48 2.004 -6.265 5.593 1.00 0.52 H new ATOM 0 HB3 PHE A 48 2.580 -7.624 6.537 1.00 0.52 H new ATOM 0 HD1 PHE A 48 3.430 -3.971 6.352 1.00 0.46 H new ATOM 0 HD2 PHE A 48 2.365 -7.302 8.850 1.00 0.63 H new ATOM 0 HE1 PHE A 48 3.701 -2.545 8.358 1.00 0.49 H new ATOM 0 HE2 PHE A 48 2.479 -5.834 10.854 1.00 0.64 H new ATOM 0 HZ PHE A 48 3.166 -3.453 10.610 1.00 0.58 H new ATOM 743 N LYS A 49 5.757 -8.062 6.584 1.00 0.58 N ATOM 744 CA LYS A 49 6.866 -8.231 7.509 1.00 0.63 C ATOM 745 C LYS A 49 8.124 -7.602 6.925 1.00 0.62 C ATOM 746 O LYS A 49 8.810 -6.852 7.613 1.00 0.65 O ATOM 747 CB LYS A 49 7.112 -9.711 7.840 1.00 0.66 C ATOM 748 CG LYS A 49 6.672 -10.107 9.252 1.00 0.82 C ATOM 749 CD LYS A 49 5.152 -10.099 9.436 1.00 1.21 C ATOM 750 CE LYS A 49 4.524 -8.713 9.627 1.00 1.02 C ATOM 751 NZ LYS A 49 5.104 -7.972 10.767 1.00 0.98 N ATOM 0 H LYS A 49 5.379 -8.920 6.182 1.00 0.58 H new ATOM 0 HA LYS A 49 6.607 -7.728 8.441 1.00 0.63 H new ATOM 0 HB2 LYS A 49 6.580 -10.329 7.117 1.00 0.66 H new ATOM 0 HB3 LYS A 49 8.174 -9.928 7.726 1.00 0.66 H new ATOM 0 HG2 LYS A 49 7.053 -11.103 9.478 1.00 0.82 H new ATOM 0 HG3 LYS A 49 7.122 -9.422 9.971 1.00 0.82 H new ATOM 0 HD2 LYS A 49 4.694 -10.571 8.566 1.00 1.21 H new ATOM 0 HD3 LYS A 49 4.904 -10.715 10.300 1.00 1.21 H new ATOM 0 HE2 LYS A 49 4.657 -8.130 8.716 1.00 1.02 H new ATOM 0 HE3 LYS A 49 3.451 -8.824 9.780 1.00 1.02 H new ATOM 0 HZ1 LYS A 49 4.356 -7.429 11.245 1.00 0.98 H new ATOM 0 HZ2 LYS A 49 5.527 -8.644 11.439 1.00 0.98 H new ATOM 0 HZ3 LYS A 49 5.837 -7.321 10.421 1.00 0.98 H new ATOM 765 N GLU A 50 8.426 -7.935 5.674 1.00 0.61 N ATOM 766 CA GLU A 50 9.677 -7.549 5.053 1.00 0.64 C ATOM 767 C GLU A 50 9.539 -6.152 4.450 1.00 0.53 C ATOM 768 O GLU A 50 10.308 -5.243 4.755 1.00 0.51 O ATOM 769 CB GLU A 50 10.052 -8.578 3.972 1.00 0.75 C ATOM 770 CG GLU A 50 10.122 -10.017 4.501 1.00 2.57 C ATOM 771 CD GLU A 50 11.069 -10.145 5.694 1.00 2.97 C ATOM 772 OE1 GLU A 50 12.295 -10.099 5.456 1.00 2.70 O ATOM 773 OE2 GLU A 50 10.554 -10.269 6.827 1.00 4.33 O ATOM 0 H GLU A 50 7.810 -8.478 5.069 1.00 0.61 H new ATOM 0 HA GLU A 50 10.470 -7.526 5.800 1.00 0.64 H new ATOM 0 HB2 GLU A 50 9.320 -8.530 3.165 1.00 0.75 H new ATOM 0 HB3 GLU A 50 11.017 -8.309 3.543 1.00 0.75 H new ATOM 0 HG2 GLU A 50 9.124 -10.344 4.794 1.00 2.57 H new ATOM 0 HG3 GLU A 50 10.454 -10.681 3.702 1.00 2.57 H new ATOM 780 N GLU A 51 8.569 -5.979 3.554 1.00 0.51 N ATOM 781 CA GLU A 51 8.434 -4.759 2.773 1.00 0.45 C ATOM 782 C GLU A 51 7.735 -3.671 3.594 1.00 0.42 C ATOM 783 O GLU A 51 7.957 -2.479 3.358 1.00 0.43 O ATOM 784 CB GLU A 51 7.701 -5.068 1.465 1.00 0.44 C ATOM 785 CG GLU A 51 8.496 -6.055 0.585 1.00 0.62 C ATOM 786 CD GLU A 51 7.648 -6.648 -0.545 1.00 1.98 C ATOM 787 OE1 GLU A 51 6.606 -7.263 -0.229 1.00 3.54 O ATOM 788 OE2 GLU A 51 8.000 -6.478 -1.736 1.00 3.00 O ATOM 0 H GLU A 51 7.858 -6.681 3.352 1.00 0.51 H new ATOM 0 HA GLU A 51 9.421 -4.372 2.517 1.00 0.45 H new ATOM 0 HB2 GLU A 51 6.720 -5.488 1.688 1.00 0.44 H new ATOM 0 HB3 GLU A 51 7.534 -4.142 0.914 1.00 0.44 H new ATOM 0 HG2 GLU A 51 9.358 -5.543 0.158 1.00 0.62 H new ATOM 0 HG3 GLU A 51 8.882 -6.862 1.208 1.00 0.62 H new ATOM 795 N GLY A 52 6.954 -4.055 4.614 1.00 0.39 N ATOM 796 CA GLY A 52 6.397 -3.181 5.635 1.00 0.38 C ATOM 797 C GLY A 52 7.436 -2.647 6.624 1.00 0.38 C ATOM 798 O GLY A 52 7.197 -2.571 7.825 1.00 0.38 O ATOM 0 H GLY A 52 6.686 -5.030 4.748 1.00 0.39 H new ATOM 0 HA2 GLY A 52 5.904 -2.339 5.150 1.00 0.38 H new ATOM 0 HA3 GLY A 52 5.630 -3.725 6.186 1.00 0.38 H new ATOM 802 N SER A 53 8.592 -2.222 6.120 1.00 0.41 N ATOM 803 CA SER A 53 9.540 -1.378 6.814 1.00 0.40 C ATOM 804 C SER A 53 10.450 -0.728 5.768 1.00 0.40 C ATOM 805 O SER A 53 11.644 -0.562 6.013 1.00 0.56 O ATOM 806 CB SER A 53 10.313 -2.238 7.825 1.00 0.52 C ATOM 807 OG SER A 53 11.210 -1.454 8.587 1.00 1.79 O ATOM 0 H SER A 53 8.899 -2.470 5.179 1.00 0.41 H new ATOM 0 HA SER A 53 9.050 -0.581 7.373 1.00 0.40 H new ATOM 0 HB2 SER A 53 9.611 -2.741 8.490 1.00 0.52 H new ATOM 0 HB3 SER A 53 10.865 -3.016 7.297 1.00 0.52 H new ATOM 0 HG SER A 53 11.725 -0.872 7.990 1.00 1.79 H new ATOM 813 N ASN A 54 9.906 -0.385 4.591 1.00 0.36 N ATOM 814 CA ASN A 54 10.736 0.032 3.461 1.00 0.44 C ATOM 815 C ASN A 54 10.079 1.089 2.578 1.00 0.56 C ATOM 816 O ASN A 54 10.756 1.960 2.035 1.00 0.83 O ATOM 817 CB ASN A 54 11.111 -1.203 2.628 1.00 0.53 C ATOM 818 CG ASN A 54 12.388 -0.979 1.824 1.00 0.68 C ATOM 819 OD1 ASN A 54 13.138 -0.041 2.060 1.00 0.99 O ATOM 820 ND2 ASN A 54 12.682 -1.849 0.871 1.00 1.87 N ATOM 0 H ASN A 54 8.904 -0.389 4.402 1.00 0.36 H new ATOM 0 HA ASN A 54 11.629 0.502 3.874 1.00 0.44 H new ATOM 0 HB2 ASN A 54 11.243 -2.060 3.288 1.00 0.53 H new ATOM 0 HB3 ASN A 54 10.293 -1.446 1.950 1.00 0.53 H new ATOM 0 HD21 ASN A 54 13.538 -1.740 0.328 1.00 1.87 H new ATOM 0 HD22 ASN A 54 12.052 -2.628 0.680 1.00 1.87 H new ATOM 827 N LEU A 55 8.757 1.030 2.409 1.00 0.43 N ATOM 828 CA LEU A 55 8.044 2.066 1.671 1.00 0.41 C ATOM 829 C LEU A 55 8.160 3.406 2.400 1.00 0.43 C ATOM 830 O LEU A 55 8.324 4.451 1.775 1.00 0.51 O ATOM 831 CB LEU A 55 6.568 1.683 1.512 1.00 0.32 C ATOM 832 CG LEU A 55 6.322 0.277 0.952 1.00 0.42 C ATOM 833 CD1 LEU A 55 4.849 0.098 0.580 1.00 0.44 C ATOM 834 CD2 LEU A 55 7.190 0.055 -0.281 1.00 0.55 C ATOM 0 H LEU A 55 8.166 0.282 2.771 1.00 0.43 H new ATOM 0 HA LEU A 55 8.492 2.161 0.682 1.00 0.41 H new ATOM 0 HB2 LEU A 55 6.081 1.761 2.484 1.00 0.32 H new ATOM 0 HB3 LEU A 55 6.088 2.409 0.855 1.00 0.32 H new ATOM 0 HG LEU A 55 6.582 -0.453 1.718 1.00 0.42 H new ATOM 0 HD11 LEU A 55 4.693 -0.906 0.184 1.00 0.44 H new ATOM 0 HD12 LEU A 55 4.230 0.239 1.466 1.00 0.44 H new ATOM 0 HD13 LEU A 55 4.573 0.833 -0.176 1.00 0.44 H new ATOM 0 HD21 LEU A 55 7.012 -0.945 -0.676 1.00 0.55 H new ATOM 0 HD22 LEU A 55 6.939 0.795 -1.041 1.00 0.55 H new ATOM 0 HD23 LEU A 55 8.241 0.156 -0.009 1.00 0.55 H new ATOM 846 N THR A 56 8.041 3.370 3.728 1.00 0.40 N ATOM 847 CA THR A 56 8.058 4.524 4.620 1.00 0.44 C ATOM 848 C THR A 56 7.832 4.012 6.048 1.00 0.39 C ATOM 849 O THR A 56 7.535 2.834 6.250 1.00 0.34 O ATOM 850 CB THR A 56 7.041 5.603 4.182 1.00 0.51 C ATOM 851 OG1 THR A 56 6.864 6.582 5.191 1.00 0.65 O ATOM 852 CG2 THR A 56 5.667 5.035 3.841 1.00 0.41 C ATOM 0 H THR A 56 7.925 2.491 4.233 1.00 0.40 H new ATOM 0 HA THR A 56 9.023 5.029 4.577 1.00 0.44 H new ATOM 0 HB THR A 56 7.470 6.045 3.283 1.00 0.51 H new ATOM 0 HG1 THR A 56 6.217 7.252 4.886 1.00 0.65 H new ATOM 0 HG21 THR A 56 5.002 5.845 3.542 1.00 0.41 H new ATOM 0 HG22 THR A 56 5.761 4.322 3.022 1.00 0.41 H new ATOM 0 HG23 THR A 56 5.254 4.531 4.715 1.00 0.41 H new ATOM 860 N SER A 57 7.918 4.894 7.049 1.00 0.43 N ATOM 861 CA SER A 57 7.454 4.587 8.397 1.00 0.43 C ATOM 862 C SER A 57 5.963 4.247 8.385 1.00 0.49 C ATOM 863 O SER A 57 5.521 3.416 9.174 1.00 0.50 O ATOM 864 CB SER A 57 7.727 5.769 9.326 1.00 0.48 C ATOM 865 OG SER A 57 9.120 5.960 9.455 1.00 0.97 O ATOM 0 H SER A 57 8.308 5.831 6.945 1.00 0.43 H new ATOM 0 HA SER A 57 7.999 3.718 8.767 1.00 0.43 H new ATOM 0 HB2 SER A 57 7.262 6.671 8.929 1.00 0.48 H new ATOM 0 HB3 SER A 57 7.283 5.585 10.304 1.00 0.48 H new ATOM 0 HG SER A 57 9.292 6.720 10.050 1.00 0.97 H new ATOM 871 N TYR A 58 5.188 4.845 7.472 1.00 0.59 N ATOM 872 CA TYR A 58 3.770 4.519 7.332 1.00 0.65 C ATOM 873 C TYR A 58 3.562 3.067 6.878 1.00 0.52 C ATOM 874 O TYR A 58 2.486 2.499 7.063 1.00 0.64 O ATOM 875 CB TYR A 58 3.084 5.489 6.354 1.00 0.83 C ATOM 876 CG TYR A 58 1.872 6.230 6.891 1.00 1.04 C ATOM 877 CD1 TYR A 58 1.045 5.685 7.898 1.00 1.04 C ATOM 878 CD2 TYR A 58 1.575 7.503 6.363 1.00 1.32 C ATOM 879 CE1 TYR A 58 -0.009 6.446 8.426 1.00 1.31 C ATOM 880 CE2 TYR A 58 0.486 8.244 6.853 1.00 1.61 C ATOM 881 CZ TYR A 58 -0.302 7.725 7.903 1.00 1.60 C ATOM 882 OH TYR A 58 -1.350 8.445 8.388 1.00 1.89 O ATOM 0 H TYR A 58 5.522 5.556 6.821 1.00 0.59 H new ATOM 0 HA TYR A 58 3.312 4.628 8.315 1.00 0.65 H new ATOM 0 HB2 TYR A 58 3.819 6.224 6.027 1.00 0.83 H new ATOM 0 HB3 TYR A 58 2.780 4.928 5.470 1.00 0.83 H new ATOM 0 HD1 TYR A 58 1.224 4.684 8.261 1.00 1.04 H new ATOM 0 HD2 TYR A 58 2.190 7.912 5.575 1.00 1.32 H new ATOM 0 HE1 TYR A 58 -0.601 6.051 9.238 1.00 1.31 H new ATOM 0 HE2 TYR A 58 0.252 9.209 6.427 1.00 1.61 H new ATOM 0 HH TYR A 58 -1.405 9.301 7.915 1.00 1.89 H new ATOM 892 N GLY A 59 4.596 2.460 6.297 1.00 0.41 N ATOM 893 CA GLY A 59 4.576 1.074 5.884 1.00 0.37 C ATOM 894 C GLY A 59 4.921 0.148 7.036 1.00 0.32 C ATOM 895 O GLY A 59 4.740 -1.054 6.909 1.00 0.41 O ATOM 0 H GLY A 59 5.479 2.931 6.101 1.00 0.41 H new ATOM 0 HA2 GLY A 59 3.589 0.823 5.496 1.00 0.37 H new ATOM 0 HA3 GLY A 59 5.286 0.925 5.070 1.00 0.37 H new ATOM 899 N ARG A 60 5.419 0.685 8.152 1.00 0.33 N ATOM 900 CA ARG A 60 5.825 -0.100 9.308 1.00 0.35 C ATOM 901 C ARG A 60 4.849 0.042 10.470 1.00 0.44 C ATOM 902 O ARG A 60 4.923 -0.715 11.436 1.00 0.51 O ATOM 903 CB ARG A 60 7.231 0.347 9.717 1.00 0.41 C ATOM 904 CG ARG A 60 7.949 -0.616 10.676 1.00 0.51 C ATOM 905 CD ARG A 60 7.994 -0.059 12.106 1.00 1.31 C ATOM 906 NE ARG A 60 8.925 -0.821 12.951 1.00 1.16 N ATOM 907 CZ ARG A 60 9.289 -0.475 14.192 1.00 1.73 C ATOM 908 NH1 ARG A 60 8.736 0.586 14.780 1.00 2.67 N ATOM 909 NH2 ARG A 60 10.211 -1.188 14.844 1.00 1.84 N ATOM 0 H ARG A 60 5.551 1.689 8.275 1.00 0.33 H new ATOM 0 HA ARG A 60 5.826 -1.156 9.039 1.00 0.35 H new ATOM 0 HB2 ARG A 60 7.837 0.465 8.819 1.00 0.41 H new ATOM 0 HB3 ARG A 60 7.165 1.328 10.188 1.00 0.41 H new ATOM 0 HG2 ARG A 60 7.438 -1.579 10.676 1.00 0.51 H new ATOM 0 HG3 ARG A 60 8.964 -0.794 10.322 1.00 0.51 H new ATOM 0 HD2 ARG A 60 8.297 0.988 12.081 1.00 1.31 H new ATOM 0 HD3 ARG A 60 6.995 -0.091 12.542 1.00 1.31 H new ATOM 0 HE ARG A 60 9.323 -1.676 12.563 1.00 1.16 H new ATOM 0 HH11 ARG A 60 8.034 1.136 14.284 1.00 2.67 H new ATOM 0 HH12 ARG A 60 9.015 0.848 15.726 1.00 2.67 H new ATOM 0 HH21 ARG A 60 10.640 -1.998 14.397 1.00 1.84 H new ATOM 0 HH22 ARG A 60 10.487 -0.922 15.789 1.00 1.84 H new ATOM 923 N THR A 61 3.962 1.033 10.402 1.00 0.50 N ATOM 924 CA THR A 61 2.779 1.120 11.248 1.00 0.60 C ATOM 925 C THR A 61 1.848 -0.075 10.982 1.00 0.65 C ATOM 926 O THR A 61 2.267 -1.066 10.388 1.00 0.98 O ATOM 927 CB THR A 61 2.118 2.491 11.011 1.00 0.68 C ATOM 928 OG1 THR A 61 2.261 2.909 9.675 1.00 1.07 O ATOM 929 CG2 THR A 61 2.833 3.539 11.857 1.00 0.81 C ATOM 0 H THR A 61 4.049 1.809 9.746 1.00 0.50 H new ATOM 0 HA THR A 61 3.038 1.058 12.305 1.00 0.60 H new ATOM 0 HB THR A 61 1.063 2.391 11.265 1.00 0.68 H new ATOM 0 HG1 THR A 61 2.123 2.145 9.077 1.00 1.07 H new ATOM 0 HG21 THR A 61 2.372 4.513 11.696 1.00 0.81 H new ATOM 0 HG22 THR A 61 2.755 3.271 12.911 1.00 0.81 H new ATOM 0 HG23 THR A 61 3.884 3.583 11.570 1.00 0.81 H new ATOM 937 N ASN A 62 0.593 -0.021 11.444 1.00 0.54 N ATOM 938 CA ASN A 62 -0.349 -1.123 11.261 1.00 0.56 C ATOM 939 C ASN A 62 -0.376 -1.580 9.803 1.00 0.54 C ATOM 940 O ASN A 62 -0.224 -0.773 8.890 1.00 0.52 O ATOM 941 CB ASN A 62 -1.762 -0.715 11.712 1.00 0.63 C ATOM 942 CG ASN A 62 -2.007 -1.072 13.169 1.00 1.04 C ATOM 943 OD1 ASN A 62 -1.781 -2.204 13.573 1.00 1.38 O ATOM 944 ND2 ASN A 62 -2.471 -0.131 13.981 1.00 2.14 N ATOM 0 H ASN A 62 0.209 0.778 11.948 1.00 0.54 H new ATOM 0 HA ASN A 62 -0.012 -1.955 11.880 1.00 0.56 H new ATOM 0 HB2 ASN A 62 -1.894 0.358 11.572 1.00 0.63 H new ATOM 0 HB3 ASN A 62 -2.503 -1.212 11.085 1.00 0.63 H new ATOM 0 HD21 ASN A 62 -2.646 -0.345 14.963 1.00 2.14 H new ATOM 0 HD22 ASN A 62 -2.653 0.807 13.624 1.00 2.14 H new ATOM 951 N GLU A 63 -0.626 -2.869 9.578 1.00 0.57 N ATOM 952 CA GLU A 63 -0.628 -3.442 8.239 1.00 0.55 C ATOM 953 C GLU A 63 -1.725 -2.814 7.371 1.00 0.53 C ATOM 954 O GLU A 63 -1.585 -2.689 6.159 1.00 0.55 O ATOM 955 CB GLU A 63 -0.775 -4.954 8.363 1.00 0.58 C ATOM 956 CG GLU A 63 -0.668 -5.658 7.007 1.00 0.86 C ATOM 957 CD GLU A 63 -0.381 -7.154 7.163 1.00 1.57 C ATOM 958 OE1 GLU A 63 -0.521 -7.664 8.298 1.00 2.64 O ATOM 959 OE2 GLU A 63 -0.038 -7.788 6.144 1.00 2.52 O ATOM 0 H GLU A 63 -0.832 -3.541 10.318 1.00 0.57 H new ATOM 0 HA GLU A 63 0.313 -3.223 7.734 1.00 0.55 H new ATOM 0 HB2 GLU A 63 -0.005 -5.339 9.032 1.00 0.58 H new ATOM 0 HB3 GLU A 63 -1.738 -5.188 8.817 1.00 0.58 H new ATOM 0 HG2 GLU A 63 -1.597 -5.522 6.453 1.00 0.86 H new ATOM 0 HG3 GLU A 63 0.125 -5.195 6.419 1.00 0.86 H new ATOM 966 N ALA A 64 -2.803 -2.348 8.000 1.00 0.54 N ATOM 967 CA ALA A 64 -3.818 -1.533 7.350 1.00 0.56 C ATOM 968 C ALA A 64 -3.223 -0.304 6.677 1.00 0.45 C ATOM 969 O ALA A 64 -3.647 0.104 5.598 1.00 0.44 O ATOM 970 CB ALA A 64 -4.877 -1.172 8.392 1.00 0.69 C ATOM 0 H ALA A 64 -2.995 -2.530 8.985 1.00 0.54 H new ATOM 0 HA ALA A 64 -4.283 -2.101 6.544 1.00 0.56 H new ATOM 0 HB1 ALA A 64 -5.650 -0.560 7.928 1.00 0.69 H new ATOM 0 HB2 ALA A 64 -5.325 -2.084 8.787 1.00 0.69 H new ATOM 0 HB3 ALA A 64 -4.412 -0.614 9.205 1.00 0.69 H new ATOM 976 N GLU A 65 -2.264 0.324 7.337 1.00 0.43 N ATOM 977 CA GLU A 65 -1.634 1.529 6.841 1.00 0.40 C ATOM 978 C GLU A 65 -0.625 1.183 5.776 1.00 0.32 C ATOM 979 O GLU A 65 -0.564 1.888 4.784 1.00 0.36 O ATOM 980 CB GLU A 65 -0.990 2.306 7.977 1.00 0.44 C ATOM 981 CG GLU A 65 -2.086 2.523 9.018 1.00 0.59 C ATOM 982 CD GLU A 65 -2.335 3.996 9.284 1.00 1.17 C ATOM 983 OE1 GLU A 65 -2.962 4.602 8.376 1.00 2.85 O ATOM 984 OE2 GLU A 65 -1.913 4.492 10.347 1.00 1.32 O ATOM 0 H GLU A 65 -1.901 0.008 8.236 1.00 0.43 H new ATOM 0 HA GLU A 65 -2.397 2.168 6.396 1.00 0.40 H new ATOM 0 HB2 GLU A 65 -0.153 1.752 8.402 1.00 0.44 H new ATOM 0 HB3 GLU A 65 -0.595 3.258 7.623 1.00 0.44 H new ATOM 0 HG2 GLU A 65 -3.009 2.056 8.675 1.00 0.59 H new ATOM 0 HG3 GLU A 65 -1.805 2.029 9.948 1.00 0.59 H new ATOM 991 N PHE A 66 0.121 0.098 5.955 1.00 0.31 N ATOM 992 CA PHE A 66 1.005 -0.452 4.943 1.00 0.30 C ATOM 993 C PHE A 66 0.275 -0.651 3.615 1.00 0.30 C ATOM 994 O PHE A 66 0.737 -0.202 2.569 1.00 0.30 O ATOM 995 CB PHE A 66 1.570 -1.757 5.504 1.00 0.37 C ATOM 996 CG PHE A 66 2.279 -2.610 4.493 1.00 0.38 C ATOM 997 CD1 PHE A 66 3.610 -2.330 4.161 1.00 0.38 C ATOM 998 CD2 PHE A 66 1.610 -3.689 3.890 1.00 0.44 C ATOM 999 CE1 PHE A 66 4.265 -3.102 3.195 1.00 0.44 C ATOM 1000 CE2 PHE A 66 2.283 -4.492 2.960 1.00 0.47 C ATOM 1001 CZ PHE A 66 3.618 -4.205 2.624 1.00 0.47 C ATOM 0 H PHE A 66 0.125 -0.432 6.827 1.00 0.31 H new ATOM 0 HA PHE A 66 1.821 0.236 4.721 1.00 0.30 H new ATOM 0 HB2 PHE A 66 2.262 -1.521 6.312 1.00 0.37 H new ATOM 0 HB3 PHE A 66 0.755 -2.334 5.941 1.00 0.37 H new ATOM 0 HD1 PHE A 66 4.130 -1.520 4.650 1.00 0.38 H new ATOM 0 HD2 PHE A 66 0.581 -3.898 4.143 1.00 0.44 H new ATOM 0 HE1 PHE A 66 5.269 -2.847 2.890 1.00 0.44 H new ATOM 0 HE2 PHE A 66 1.778 -5.330 2.502 1.00 0.47 H new ATOM 0 HZ PHE A 66 4.145 -4.836 1.924 1.00 0.47 H new ATOM 1011 N PHE A 67 -0.876 -1.311 3.637 1.00 0.33 N ATOM 1012 CA PHE A 67 -1.671 -1.504 2.439 1.00 0.33 C ATOM 1013 C PHE A 67 -2.139 -0.143 1.888 1.00 0.29 C ATOM 1014 O PHE A 67 -2.093 0.109 0.685 1.00 0.28 O ATOM 1015 CB PHE A 67 -2.845 -2.430 2.786 1.00 0.40 C ATOM 1016 CG PHE A 67 -3.768 -2.660 1.613 1.00 0.43 C ATOM 1017 CD1 PHE A 67 -3.493 -3.676 0.680 1.00 0.49 C ATOM 1018 CD2 PHE A 67 -4.885 -1.825 1.443 1.00 0.44 C ATOM 1019 CE1 PHE A 67 -4.353 -3.876 -0.414 1.00 0.54 C ATOM 1020 CE2 PHE A 67 -5.727 -2.009 0.330 1.00 0.51 C ATOM 1021 CZ PHE A 67 -5.477 -3.050 -0.579 1.00 0.55 C ATOM 0 H PHE A 67 -1.279 -1.723 4.479 1.00 0.33 H new ATOM 0 HA PHE A 67 -1.081 -1.972 1.651 1.00 0.33 H new ATOM 0 HB2 PHE A 67 -2.457 -3.388 3.132 1.00 0.40 H new ATOM 0 HB3 PHE A 67 -3.412 -1.999 3.611 1.00 0.40 H new ATOM 0 HD1 PHE A 67 -2.622 -4.302 0.804 1.00 0.49 H new ATOM 0 HD2 PHE A 67 -5.096 -1.047 2.162 1.00 0.44 H new ATOM 0 HE1 PHE A 67 -4.150 -4.663 -1.126 1.00 0.54 H new ATOM 0 HE2 PHE A 67 -6.567 -1.348 0.175 1.00 0.51 H new ATOM 0 HZ PHE A 67 -6.151 -3.216 -1.407 1.00 0.55 H new ATOM 1031 N ALA A 68 -2.608 0.745 2.766 1.00 0.28 N ATOM 1032 CA ALA A 68 -3.195 2.026 2.396 1.00 0.28 C ATOM 1033 C ALA A 68 -2.207 2.988 1.718 1.00 0.27 C ATOM 1034 O ALA A 68 -2.467 3.494 0.629 1.00 0.27 O ATOM 1035 CB ALA A 68 -3.796 2.632 3.659 1.00 0.30 C ATOM 0 H ALA A 68 -2.588 0.587 3.773 1.00 0.28 H new ATOM 0 HA ALA A 68 -3.962 1.856 1.641 1.00 0.28 H new ATOM 0 HB1 ALA A 68 -4.247 3.596 3.421 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.559 1.963 4.056 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -3.013 2.772 4.404 1.00 0.30 H new ATOM 1041 N GLU A 69 -1.079 3.291 2.355 1.00 0.33 N ATOM 1042 CA GLU A 69 0.036 3.998 1.734 1.00 0.30 C ATOM 1043 C GLU A 69 0.504 3.293 0.461 1.00 0.26 C ATOM 1044 O GLU A 69 0.736 3.969 -0.537 1.00 0.27 O ATOM 1045 CB GLU A 69 1.158 4.249 2.752 1.00 0.48 C ATOM 1046 CG GLU A 69 1.824 2.971 3.266 1.00 1.21 C ATOM 1047 CD GLU A 69 3.169 2.674 2.620 1.00 2.57 C ATOM 1048 OE1 GLU A 69 3.394 3.127 1.475 1.00 3.09 O ATOM 1049 OE2 GLU A 69 3.970 2.010 3.308 1.00 3.85 O ATOM 0 H GLU A 69 -0.912 3.048 3.332 1.00 0.33 H new ATOM 0 HA GLU A 69 -0.307 4.982 1.412 1.00 0.30 H new ATOM 0 HB2 GLU A 69 1.916 4.883 2.293 1.00 0.48 H new ATOM 0 HB3 GLU A 69 0.750 4.801 3.599 1.00 0.48 H new ATOM 0 HG2 GLU A 69 1.960 3.052 4.344 1.00 1.21 H new ATOM 0 HG3 GLU A 69 1.154 2.129 3.092 1.00 1.21 H new ATOM 1056 N ALA A 70 0.553 1.958 0.425 1.00 0.28 N ATOM 1057 CA ALA A 70 0.881 1.278 -0.819 1.00 0.30 C ATOM 1058 C ALA A 70 -0.125 1.640 -1.919 1.00 0.31 C ATOM 1059 O ALA A 70 0.268 1.791 -3.071 1.00 0.40 O ATOM 1060 CB ALA A 70 0.994 -0.233 -0.607 1.00 0.32 C ATOM 0 H ALA A 70 0.374 1.346 1.221 1.00 0.28 H new ATOM 0 HA ALA A 70 1.859 1.623 -1.154 1.00 0.30 H new ATOM 0 HB1 ALA A 70 1.240 -0.716 -1.553 1.00 0.32 H new ATOM 0 HB2 ALA A 70 1.778 -0.441 0.121 1.00 0.32 H new ATOM 0 HB3 ALA A 70 0.044 -0.621 -0.238 1.00 0.32 H new ATOM 1066 N PHE A 71 -1.406 1.828 -1.591 1.00 0.34 N ATOM 1067 CA PHE A 71 -2.394 2.355 -2.531 1.00 0.39 C ATOM 1068 C PHE A 71 -2.029 3.758 -2.995 1.00 0.35 C ATOM 1069 O PHE A 71 -1.995 4.006 -4.202 1.00 0.37 O ATOM 1070 CB PHE A 71 -3.809 2.321 -1.932 1.00 0.45 C ATOM 1071 CG PHE A 71 -4.659 1.249 -2.561 1.00 1.10 C ATOM 1072 CD1 PHE A 71 -4.282 -0.094 -2.403 1.00 2.71 C ATOM 1073 CD2 PHE A 71 -5.775 1.582 -3.345 1.00 1.58 C ATOM 1074 CE1 PHE A 71 -4.994 -1.104 -3.069 1.00 3.71 C ATOM 1075 CE2 PHE A 71 -6.506 0.566 -3.979 1.00 2.39 C ATOM 1076 CZ PHE A 71 -6.109 -0.777 -3.854 1.00 3.29 C ATOM 0 H PHE A 71 -1.785 1.619 -0.667 1.00 0.34 H new ATOM 0 HA PHE A 71 -2.388 1.706 -3.407 1.00 0.39 H new ATOM 0 HB2 PHE A 71 -3.744 2.149 -0.858 1.00 0.45 H new ATOM 0 HB3 PHE A 71 -4.286 3.291 -2.072 1.00 0.45 H new ATOM 0 HD1 PHE A 71 -3.445 -0.350 -1.770 1.00 2.71 H new ATOM 0 HD2 PHE A 71 -6.069 2.615 -3.459 1.00 1.58 H new ATOM 0 HE1 PHE A 71 -4.683 -2.134 -2.977 1.00 3.71 H new ATOM 0 HE2 PHE A 71 -7.377 0.817 -4.566 1.00 2.39 H new ATOM 0 HZ PHE A 71 -6.661 -1.554 -4.361 1.00 3.29 H new ATOM 1086 N ARG A 72 -1.791 4.686 -2.060 1.00 0.34 N ATOM 1087 CA ARG A 72 -1.382 6.052 -2.375 1.00 0.34 C ATOM 1088 C ARG A 72 -0.284 6.036 -3.438 1.00 0.35 C ATOM 1089 O ARG A 72 -0.492 6.495 -4.557 1.00 0.42 O ATOM 1090 CB ARG A 72 -0.952 6.770 -1.091 1.00 0.31 C ATOM 1091 CG ARG A 72 -0.249 8.098 -1.380 1.00 0.38 C ATOM 1092 CD ARG A 72 -0.120 8.887 -0.077 1.00 0.64 C ATOM 1093 NE ARG A 72 1.268 9.243 0.237 1.00 0.76 N ATOM 1094 CZ ARG A 72 1.580 10.028 1.272 1.00 1.34 C ATOM 1095 NH1 ARG A 72 0.638 10.366 2.156 1.00 2.43 N ATOM 1096 NH2 ARG A 72 2.815 10.503 1.410 1.00 1.63 N ATOM 0 H ARG A 72 -1.878 4.505 -1.060 1.00 0.34 H new ATOM 0 HA ARG A 72 -2.221 6.609 -2.793 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -1.828 6.952 -0.468 1.00 0.31 H new ATOM 0 HB3 ARG A 72 -0.284 6.124 -0.521 1.00 0.31 H new ATOM 0 HG2 ARG A 72 0.736 7.917 -1.809 1.00 0.38 H new ATOM 0 HG3 ARG A 72 -0.816 8.672 -2.113 1.00 0.38 H new ATOM 0 HD2 ARG A 72 -0.716 9.797 -0.148 1.00 0.64 H new ATOM 0 HD3 ARG A 72 -0.533 8.298 0.742 1.00 0.64 H new ATOM 0 HE ARG A 72 2.017 8.880 -0.352 1.00 0.76 H new ATOM 0 HH11 ARG A 72 -0.316 10.025 2.040 1.00 2.43 H new ATOM 0 HH12 ARG A 72 0.873 10.965 2.947 1.00 2.43 H new ATOM 0 HH21 ARG A 72 3.531 10.268 0.723 1.00 1.63 H new ATOM 0 HH22 ARG A 72 3.045 11.102 2.203 1.00 1.63 H new ATOM 1110 N LEU A 73 0.859 5.471 -3.075 1.00 0.36 N ATOM 1111 CA LEU A 73 2.052 5.343 -3.890 1.00 0.33 C ATOM 1112 C LEU A 73 1.701 4.736 -5.234 1.00 0.48 C ATOM 1113 O LEU A 73 2.017 5.317 -6.264 1.00 0.85 O ATOM 1114 CB LEU A 73 3.067 4.508 -3.116 1.00 0.31 C ATOM 1115 CG LEU A 73 3.761 5.207 -1.921 1.00 0.23 C ATOM 1116 CD1 LEU A 73 5.151 5.698 -2.337 1.00 0.42 C ATOM 1117 CD2 LEU A 73 3.020 6.397 -1.301 1.00 0.25 C ATOM 0 H LEU A 73 0.982 5.066 -2.147 1.00 0.36 H new ATOM 0 HA LEU A 73 2.493 6.318 -4.097 1.00 0.33 H new ATOM 0 HB2 LEU A 73 2.564 3.615 -2.745 1.00 0.31 H new ATOM 0 HB3 LEU A 73 3.837 4.174 -3.811 1.00 0.31 H new ATOM 0 HG LEU A 73 3.790 4.432 -1.155 1.00 0.23 H new ATOM 0 HD11 LEU A 73 5.632 6.188 -1.491 1.00 0.42 H new ATOM 0 HD12 LEU A 73 5.756 4.850 -2.657 1.00 0.42 H new ATOM 0 HD13 LEU A 73 5.055 6.406 -3.160 1.00 0.42 H new ATOM 0 HD21 LEU A 73 3.606 6.800 -0.475 1.00 0.25 H new ATOM 0 HD22 LEU A 73 2.877 7.170 -2.056 1.00 0.25 H new ATOM 0 HD23 LEU A 73 2.049 6.068 -0.930 1.00 0.25 H new ATOM 1129 N MET A 74 1.034 3.587 -5.256 1.00 0.31 N ATOM 1130 CA MET A 74 0.802 2.861 -6.493 1.00 0.39 C ATOM 1131 C MET A 74 -0.035 3.670 -7.493 1.00 0.47 C ATOM 1132 O MET A 74 0.142 3.519 -8.702 1.00 0.60 O ATOM 1133 CB MET A 74 0.211 1.481 -6.179 1.00 0.61 C ATOM 1134 CG MET A 74 0.423 0.534 -7.356 1.00 1.14 C ATOM 1135 SD MET A 74 -0.901 0.509 -8.592 1.00 1.77 S ATOM 1136 CE MET A 74 0.094 0.381 -10.099 1.00 2.88 C ATOM 0 H MET A 74 0.644 3.140 -4.426 1.00 0.31 H new ATOM 0 HA MET A 74 1.757 2.704 -6.994 1.00 0.39 H new ATOM 0 HB2 MET A 74 0.681 1.072 -5.285 1.00 0.61 H new ATOM 0 HB3 MET A 74 -0.854 1.574 -5.965 1.00 0.61 H new ATOM 0 HG2 MET A 74 1.354 0.805 -7.853 1.00 1.14 H new ATOM 0 HG3 MET A 74 0.551 -0.476 -6.967 1.00 1.14 H new ATOM 0 HE1 MET A 74 -0.529 0.601 -10.966 1.00 2.88 H new ATOM 0 HE2 MET A 74 0.917 1.094 -10.053 1.00 2.88 H new ATOM 0 HE3 MET A 74 0.493 -0.629 -10.187 1.00 2.88 H new ATOM 1146 N HIS A 75 -0.931 4.547 -7.023 1.00 0.54 N ATOM 1147 CA HIS A 75 -1.696 5.405 -7.928 1.00 0.76 C ATOM 1148 C HIS A 75 -1.000 6.738 -8.185 1.00 0.84 C ATOM 1149 O HIS A 75 -1.456 7.469 -9.064 1.00 1.20 O ATOM 1150 CB HIS A 75 -3.129 5.662 -7.426 1.00 0.90 C ATOM 1151 CG HIS A 75 -3.238 6.820 -6.461 1.00 0.79 C ATOM 1152 ND1 HIS A 75 -3.003 8.156 -6.759 1.00 0.75 N ATOM 1153 CD2 HIS A 75 -3.394 6.700 -5.114 1.00 0.97 C ATOM 1154 CE1 HIS A 75 -2.936 8.825 -5.593 1.00 0.89 C ATOM 1155 NE2 HIS A 75 -3.202 7.964 -4.595 1.00 1.02 N ATOM 0 H HIS A 75 -1.140 4.678 -6.033 1.00 0.54 H new ATOM 0 HA HIS A 75 -1.755 4.855 -8.867 1.00 0.76 H new ATOM 0 HB2 HIS A 75 -3.775 5.853 -8.283 1.00 0.90 H new ATOM 0 HB3 HIS A 75 -3.501 4.760 -6.940 1.00 0.90 H new ATOM 0 HD1 HIS A 75 -2.900 8.557 -7.691 1.00 0.75 H new ATOM 0 HD2 HIS A 75 -3.622 5.799 -4.564 1.00 0.97 H new ATOM 0 HE1 HIS A 75 -2.708 9.874 -5.479 1.00 0.89 H new ATOM 1164 N SER A 76 -0.051 7.163 -7.349 1.00 0.68 N ATOM 1165 CA SER A 76 0.564 8.468 -7.453 1.00 0.74 C ATOM 1166 C SER A 76 1.124 8.609 -8.848 1.00 0.62 C ATOM 1167 O SER A 76 2.045 7.909 -9.243 1.00 0.76 O ATOM 1168 CB SER A 76 1.630 8.659 -6.378 1.00 1.05 C ATOM 1169 OG SER A 76 0.982 9.007 -5.174 1.00 1.87 O ATOM 0 H SER A 76 0.308 6.600 -6.578 1.00 0.68 H new ATOM 0 HA SER A 76 -0.175 9.252 -7.284 1.00 0.74 H new ATOM 0 HB2 SER A 76 2.208 7.744 -6.248 1.00 1.05 H new ATOM 0 HB3 SER A 76 2.331 9.440 -6.672 1.00 1.05 H new ATOM 0 HG SER A 76 1.644 9.077 -4.455 1.00 1.87 H new ATOM 1175 N THR A 77 0.517 9.514 -9.601 1.00 1.04 N ATOM 1176 CA THR A 77 0.834 9.814 -10.985 1.00 1.46 C ATOM 1177 C THR A 77 2.337 9.918 -11.187 1.00 1.34 C ATOM 1178 O THR A 77 2.860 9.452 -12.200 1.00 1.57 O ATOM 1179 CB THR A 77 0.119 11.110 -11.368 1.00 1.98 C ATOM 1180 OG1 THR A 77 0.043 11.966 -10.244 1.00 2.00 O ATOM 1181 CG2 THR A 77 -1.303 10.792 -11.824 1.00 2.43 C ATOM 0 H THR A 77 -0.248 10.086 -9.243 1.00 1.04 H new ATOM 0 HA THR A 77 0.490 9.008 -11.633 1.00 1.46 H new ATOM 0 HB THR A 77 0.675 11.595 -12.170 1.00 1.98 H new ATOM 0 HG1 THR A 77 -0.414 12.796 -10.495 1.00 2.00 H new ATOM 0 HG21 THR A 77 -1.813 11.716 -12.097 1.00 2.43 H new ATOM 0 HG22 THR A 77 -1.268 10.128 -12.688 1.00 2.43 H new ATOM 0 HG23 THR A 77 -1.845 10.305 -11.013 1.00 2.43 H new ATOM 1189 N ASP A 78 3.028 10.484 -10.197 1.00 1.08 N ATOM 1190 CA ASP A 78 4.475 10.423 -10.147 1.00 0.88 C ATOM 1191 C ASP A 78 4.977 8.976 -10.204 1.00 0.77 C ATOM 1192 O ASP A 78 5.080 8.267 -9.202 1.00 0.70 O ATOM 1193 CB ASP A 78 5.038 11.122 -8.915 1.00 0.95 C ATOM 1194 CG ASP A 78 6.551 10.921 -8.916 1.00 0.96 C ATOM 1195 OD1 ASP A 78 7.119 10.836 -10.037 1.00 1.62 O ATOM 1196 OD2 ASP A 78 7.105 10.755 -7.810 1.00 2.14 O ATOM 0 H ASP A 78 2.601 10.989 -9.421 1.00 1.08 H new ATOM 0 HA ASP A 78 4.836 10.953 -11.028 1.00 0.88 H new ATOM 0 HB2 ASP A 78 4.794 12.184 -8.933 1.00 0.95 H new ATOM 0 HB3 ASP A 78 4.598 10.709 -8.007 1.00 0.95 H new ATOM 1201 N HIS A 79 5.385 8.581 -11.408 1.00 0.81 N ATOM 1202 CA HIS A 79 6.065 7.329 -11.674 1.00 0.84 C ATOM 1203 C HIS A 79 7.159 7.029 -10.654 1.00 0.73 C ATOM 1204 O HIS A 79 7.371 5.866 -10.346 1.00 0.76 O ATOM 1205 CB HIS A 79 6.643 7.343 -13.089 1.00 1.03 C ATOM 1206 CG HIS A 79 7.870 8.212 -13.241 1.00 2.31 C ATOM 1207 ND1 HIS A 79 7.956 9.574 -12.991 1.00 3.35 N ATOM 1208 CD2 HIS A 79 9.115 7.759 -13.578 1.00 3.71 C ATOM 1209 CE1 HIS A 79 9.232 9.941 -13.217 1.00 4.71 C ATOM 1210 NE2 HIS A 79 9.955 8.856 -13.569 1.00 4.90 N ATOM 0 H HIS A 79 5.244 9.145 -12.246 1.00 0.81 H new ATOM 0 HA HIS A 79 5.327 6.532 -11.587 1.00 0.84 H new ATOM 0 HB2 HIS A 79 6.894 6.323 -13.378 1.00 1.03 H new ATOM 0 HB3 HIS A 79 5.876 7.691 -13.781 1.00 1.03 H new ATOM 0 HD2 HIS A 79 9.389 6.740 -13.807 1.00 3.71 H new ATOM 0 HE1 HIS A 79 9.617 10.946 -13.130 1.00 4.71 H new ATOM 0 HE2 HIS A 79 10.951 8.848 -13.790 1.00 4.90 H new ATOM 1219 N ALA A 80 7.892 8.028 -10.171 1.00 0.71 N ATOM 1220 CA ALA A 80 8.967 7.787 -9.230 1.00 0.78 C ATOM 1221 C ALA A 80 8.427 7.200 -7.933 1.00 0.72 C ATOM 1222 O ALA A 80 8.926 6.163 -7.514 1.00 0.74 O ATOM 1223 CB ALA A 80 9.739 9.065 -8.943 1.00 0.88 C ATOM 0 H ALA A 80 7.757 9.008 -10.419 1.00 0.71 H new ATOM 0 HA ALA A 80 9.649 7.067 -9.683 1.00 0.78 H new ATOM 0 HB1 ALA A 80 10.540 8.855 -8.234 1.00 0.88 H new ATOM 0 HB2 ALA A 80 10.166 9.448 -9.870 1.00 0.88 H new ATOM 0 HB3 ALA A 80 9.065 9.810 -8.519 1.00 0.88 H new ATOM 1229 N GLU A 81 7.443 7.839 -7.285 1.00 0.69 N ATOM 1230 CA GLU A 81 6.852 7.312 -6.053 1.00 0.69 C ATOM 1231 C GLU A 81 6.461 5.853 -6.259 1.00 0.57 C ATOM 1232 O GLU A 81 6.751 4.983 -5.436 1.00 0.56 O ATOM 1233 CB GLU A 81 5.642 8.143 -5.567 1.00 0.76 C ATOM 1234 CG GLU A 81 5.857 8.683 -4.135 1.00 1.16 C ATOM 1235 CD GLU A 81 4.553 8.998 -3.374 1.00 2.33 C ATOM 1236 OE1 GLU A 81 3.466 8.896 -3.986 1.00 3.56 O ATOM 1237 OE2 GLU A 81 4.636 9.306 -2.162 1.00 2.97 O ATOM 0 H GLU A 81 7.041 8.723 -7.597 1.00 0.69 H new ATOM 0 HA GLU A 81 7.605 7.383 -5.268 1.00 0.69 H new ATOM 0 HB2 GLU A 81 5.476 8.977 -6.249 1.00 0.76 H new ATOM 0 HB3 GLU A 81 4.743 7.526 -5.592 1.00 0.76 H new ATOM 0 HG2 GLU A 81 6.429 7.951 -3.565 1.00 1.16 H new ATOM 0 HG3 GLU A 81 6.461 9.589 -4.187 1.00 1.16 H new ATOM 1244 N ARG A 82 5.842 5.571 -7.403 1.00 0.50 N ATOM 1245 CA ARG A 82 5.380 4.224 -7.689 1.00 0.41 C ATOM 1246 C ARG A 82 6.555 3.257 -7.751 1.00 0.45 C ATOM 1247 O ARG A 82 6.579 2.252 -7.048 1.00 0.45 O ATOM 1248 CB ARG A 82 4.637 4.213 -9.020 1.00 0.33 C ATOM 1249 CG ARG A 82 3.322 4.961 -8.862 1.00 0.49 C ATOM 1250 CD ARG A 82 2.817 5.481 -10.201 1.00 0.50 C ATOM 1251 NE ARG A 82 2.877 4.500 -11.291 1.00 1.19 N ATOM 1252 CZ ARG A 82 2.547 4.795 -12.554 1.00 1.89 C ATOM 1253 NH1 ARG A 82 2.178 6.038 -12.869 1.00 2.44 N ATOM 1254 NH2 ARG A 82 2.591 3.850 -13.494 1.00 3.03 N ATOM 0 H ARG A 82 5.652 6.253 -8.138 1.00 0.50 H new ATOM 0 HA ARG A 82 4.709 3.906 -6.891 1.00 0.41 H new ATOM 0 HB2 ARG A 82 5.245 4.681 -9.794 1.00 0.33 H new ATOM 0 HB3 ARG A 82 4.450 3.187 -9.338 1.00 0.33 H new ATOM 0 HG2 ARG A 82 2.576 4.300 -8.421 1.00 0.49 H new ATOM 0 HG3 ARG A 82 3.456 5.795 -8.173 1.00 0.49 H new ATOM 0 HD2 ARG A 82 1.786 5.813 -10.083 1.00 0.50 H new ATOM 0 HD3 ARG A 82 3.403 6.356 -10.482 1.00 0.50 H new ATOM 0 HE ARG A 82 3.184 3.551 -11.076 1.00 1.19 H new ATOM 0 HH11 ARG A 82 2.148 6.759 -12.148 1.00 2.44 H new ATOM 0 HH12 ARG A 82 1.926 6.267 -13.830 1.00 2.44 H new ATOM 0 HH21 ARG A 82 2.876 2.901 -13.251 1.00 3.03 H new ATOM 0 HH22 ARG A 82 2.339 4.076 -14.456 1.00 3.03 H new ATOM 1268 N LEU A 83 7.528 3.532 -8.617 1.00 0.49 N ATOM 1269 CA LEU A 83 8.710 2.711 -8.779 1.00 0.54 C ATOM 1270 C LEU A 83 9.568 2.670 -7.529 1.00 0.55 C ATOM 1271 O LEU A 83 10.375 1.759 -7.402 1.00 0.54 O ATOM 1272 CB LEU A 83 9.556 3.123 -9.993 1.00 0.61 C ATOM 1273 CG LEU A 83 9.073 2.566 -11.343 1.00 0.66 C ATOM 1274 CD1 LEU A 83 8.513 1.146 -11.265 1.00 0.68 C ATOM 1275 CD2 LEU A 83 8.015 3.449 -11.998 1.00 0.65 C ATOM 0 H LEU A 83 7.510 4.346 -9.232 1.00 0.49 H new ATOM 0 HA LEU A 83 8.336 1.704 -8.961 1.00 0.54 H new ATOM 0 HB2 LEU A 83 9.574 4.211 -10.052 1.00 0.61 H new ATOM 0 HB3 LEU A 83 10.583 2.796 -9.829 1.00 0.61 H new ATOM 0 HG LEU A 83 9.979 2.552 -11.949 1.00 0.66 H new ATOM 0 HD11 LEU A 83 8.194 0.826 -12.257 1.00 0.68 H new ATOM 0 HD12 LEU A 83 9.285 0.470 -10.896 1.00 0.68 H new ATOM 0 HD13 LEU A 83 7.660 1.128 -10.586 1.00 0.68 H new ATOM 0 HD21 LEU A 83 7.710 3.008 -12.947 1.00 0.65 H new ATOM 0 HD22 LEU A 83 7.149 3.528 -11.340 1.00 0.65 H new ATOM 0 HD23 LEU A 83 8.428 4.442 -12.175 1.00 0.65 H new ATOM 1287 N LYS A 84 9.410 3.595 -6.588 1.00 0.58 N ATOM 1288 CA LYS A 84 10.075 3.448 -5.306 1.00 0.60 C ATOM 1289 C LYS A 84 9.424 2.311 -4.554 1.00 0.55 C ATOM 1290 O LYS A 84 10.142 1.453 -4.059 1.00 0.60 O ATOM 1291 CB LYS A 84 10.049 4.760 -4.533 1.00 0.57 C ATOM 1292 CG LYS A 84 11.212 5.612 -5.043 1.00 0.75 C ATOM 1293 CD LYS A 84 10.859 7.087 -4.936 1.00 1.04 C ATOM 1294 CE LYS A 84 12.086 7.914 -5.322 1.00 1.05 C ATOM 1295 NZ LYS A 84 11.870 9.359 -5.092 1.00 1.17 N ATOM 0 H LYS A 84 8.840 4.435 -6.688 1.00 0.58 H new ATOM 0 HA LYS A 84 11.128 3.204 -5.448 1.00 0.60 H new ATOM 0 HB2 LYS A 84 9.100 5.276 -4.683 1.00 0.57 H new ATOM 0 HB3 LYS A 84 10.147 4.577 -3.463 1.00 0.57 H new ATOM 0 HG2 LYS A 84 12.110 5.401 -4.463 1.00 0.75 H new ATOM 0 HG3 LYS A 84 11.434 5.357 -6.079 1.00 0.75 H new ATOM 0 HD2 LYS A 84 10.022 7.324 -5.593 1.00 1.04 H new ATOM 0 HD3 LYS A 84 10.545 7.328 -3.920 1.00 1.04 H new ATOM 0 HE2 LYS A 84 12.947 7.579 -4.743 1.00 1.05 H new ATOM 0 HE3 LYS A 84 12.322 7.745 -6.372 1.00 1.05 H new ATOM 0 HZ1 LYS A 84 12.724 9.886 -5.366 1.00 1.17 H new ATOM 0 HZ2 LYS A 84 11.064 9.685 -5.663 1.00 1.17 H new ATOM 0 HZ3 LYS A 84 11.669 9.524 -4.085 1.00 1.17 H new ATOM 1309 N VAL A 85 8.094 2.244 -4.516 1.00 0.50 N ATOM 1310 CA VAL A 85 7.450 1.049 -3.988 1.00 0.49 C ATOM 1311 C VAL A 85 7.971 -0.166 -4.726 1.00 0.44 C ATOM 1312 O VAL A 85 8.396 -1.110 -4.092 1.00 0.56 O ATOM 1313 CB VAL A 85 5.918 1.128 -4.039 1.00 0.53 C ATOM 1314 CG1 VAL A 85 5.215 -0.101 -3.446 1.00 0.53 C ATOM 1315 CG2 VAL A 85 5.491 2.341 -3.231 1.00 0.62 C ATOM 0 H VAL A 85 7.461 2.978 -4.834 1.00 0.50 H new ATOM 0 HA VAL A 85 7.704 0.966 -2.931 1.00 0.49 H new ATOM 0 HB VAL A 85 5.632 1.187 -5.089 1.00 0.53 H new ATOM 0 HG11 VAL A 85 4.135 0.028 -3.518 1.00 0.53 H new ATOM 0 HG12 VAL A 85 5.512 -0.992 -3.999 1.00 0.53 H new ATOM 0 HG13 VAL A 85 5.499 -0.213 -2.399 1.00 0.53 H new ATOM 0 HG21 VAL A 85 4.404 2.425 -3.248 1.00 0.62 H new ATOM 0 HG22 VAL A 85 5.831 2.230 -2.201 1.00 0.62 H new ATOM 0 HG23 VAL A 85 5.931 3.240 -3.663 1.00 0.62 H new ATOM 1325 N GLN A 86 7.958 -0.182 -6.052 1.00 0.36 N ATOM 1326 CA GLN A 86 8.197 -1.427 -6.760 1.00 0.39 C ATOM 1327 C GLN A 86 9.633 -1.926 -6.571 1.00 0.46 C ATOM 1328 O GLN A 86 9.851 -3.064 -6.175 1.00 0.53 O ATOM 1329 CB GLN A 86 7.833 -1.207 -8.240 1.00 0.45 C ATOM 1330 CG GLN A 86 7.115 -2.411 -8.844 1.00 0.96 C ATOM 1331 CD GLN A 86 8.041 -3.471 -9.425 1.00 1.90 C ATOM 1332 OE1 GLN A 86 8.998 -3.157 -10.123 1.00 2.27 O ATOM 1333 NE2 GLN A 86 7.760 -4.745 -9.179 1.00 2.88 N ATOM 0 H GLN A 86 7.789 0.631 -6.644 1.00 0.36 H new ATOM 0 HA GLN A 86 7.568 -2.217 -6.350 1.00 0.39 H new ATOM 0 HB2 GLN A 86 7.198 -0.326 -8.329 1.00 0.45 H new ATOM 0 HB3 GLN A 86 8.740 -1.005 -8.809 1.00 0.45 H new ATOM 0 HG2 GLN A 86 6.494 -2.871 -8.076 1.00 0.96 H new ATOM 0 HG3 GLN A 86 6.445 -2.062 -9.629 1.00 0.96 H new ATOM 0 HE21 GLN A 86 6.959 -4.987 -8.596 1.00 2.88 H new ATOM 0 HE22 GLN A 86 8.345 -5.482 -9.573 1.00 2.88 H new ATOM 1342 N LYS A 87 10.623 -1.072 -6.820 1.00 0.50 N ATOM 1343 CA LYS A 87 12.035 -1.354 -6.600 1.00 0.55 C ATOM 1344 C LYS A 87 12.285 -1.781 -5.154 1.00 0.51 C ATOM 1345 O LYS A 87 13.029 -2.727 -4.914 1.00 0.53 O ATOM 1346 CB LYS A 87 12.826 -0.097 -6.990 1.00 0.62 C ATOM 1347 CG LYS A 87 14.327 -0.174 -6.701 1.00 1.01 C ATOM 1348 CD LYS A 87 15.022 1.082 -7.256 1.00 1.01 C ATOM 1349 CE LYS A 87 16.054 0.735 -8.335 1.00 2.22 C ATOM 1350 NZ LYS A 87 17.376 0.410 -7.756 1.00 2.60 N ATOM 0 H LYS A 87 10.457 -0.137 -7.192 1.00 0.50 H new ATOM 0 HA LYS A 87 12.366 -2.189 -7.217 1.00 0.55 H new ATOM 0 HB2 LYS A 87 12.683 0.091 -8.054 1.00 0.62 H new ATOM 0 HB3 LYS A 87 12.410 0.758 -6.457 1.00 0.62 H new ATOM 0 HG2 LYS A 87 14.498 -0.253 -5.627 1.00 1.01 H new ATOM 0 HG3 LYS A 87 14.751 -1.069 -7.157 1.00 1.01 H new ATOM 0 HD2 LYS A 87 14.274 1.757 -7.673 1.00 1.01 H new ATOM 0 HD3 LYS A 87 15.513 1.615 -6.442 1.00 1.01 H new ATOM 0 HE2 LYS A 87 15.696 -0.113 -8.919 1.00 2.22 H new ATOM 0 HE3 LYS A 87 16.156 1.575 -9.022 1.00 2.22 H new ATOM 0 HZ1 LYS A 87 18.043 0.182 -8.520 1.00 2.60 H new ATOM 0 HZ2 LYS A 87 17.731 1.227 -7.220 1.00 2.60 H new ATOM 0 HZ3 LYS A 87 17.285 -0.408 -7.120 1.00 2.60 H new ATOM 1364 N ASN A 88 11.696 -1.076 -4.188 1.00 0.51 N ATOM 1365 CA ASN A 88 11.909 -1.349 -2.769 1.00 0.49 C ATOM 1366 C ASN A 88 11.105 -2.568 -2.306 1.00 0.57 C ATOM 1367 O ASN A 88 11.408 -3.143 -1.262 1.00 0.86 O ATOM 1368 CB ASN A 88 11.497 -0.134 -1.919 1.00 0.54 C ATOM 1369 CG ASN A 88 12.349 1.112 -2.154 1.00 0.57 C ATOM 1370 OD1 ASN A 88 13.142 1.187 -3.089 1.00 0.93 O ATOM 1371 ND2 ASN A 88 12.219 2.110 -1.289 1.00 0.95 N ATOM 0 H ASN A 88 11.058 -0.300 -4.368 1.00 0.51 H new ATOM 0 HA ASN A 88 12.971 -1.554 -2.637 1.00 0.49 H new ATOM 0 HB2 ASN A 88 10.455 0.107 -2.130 1.00 0.54 H new ATOM 0 HB3 ASN A 88 11.554 -0.406 -0.865 1.00 0.54 H new ATOM 0 HD21 ASN A 88 12.782 2.954 -1.396 1.00 0.95 H new ATOM 0 HD22 ASN A 88 11.556 2.033 -0.518 1.00 0.95 H new ATOM 1378 N ALA A 89 10.039 -2.912 -3.025 1.00 0.45 N ATOM 1379 CA ALA A 89 8.994 -3.825 -2.599 1.00 0.44 C ATOM 1380 C ALA A 89 8.311 -4.422 -3.828 1.00 0.50 C ATOM 1381 O ALA A 89 7.148 -4.122 -4.127 1.00 0.53 O ATOM 1382 CB ALA A 89 7.954 -3.069 -1.775 1.00 0.43 C ATOM 0 H ALA A 89 9.878 -2.542 -3.962 1.00 0.45 H new ATOM 0 HA ALA A 89 9.435 -4.618 -1.995 1.00 0.44 H new ATOM 0 HB1 ALA A 89 7.171 -3.758 -1.457 1.00 0.43 H new ATOM 0 HB2 ALA A 89 8.432 -2.633 -0.898 1.00 0.43 H new ATOM 0 HB3 ALA A 89 7.516 -2.276 -2.381 1.00 0.43 H new ATOM 1388 N PRO A 90 9.016 -5.281 -4.566 1.00 0.59 N ATOM 1389 CA PRO A 90 8.500 -5.829 -5.804 1.00 0.76 C ATOM 1390 C PRO A 90 7.225 -6.626 -5.529 1.00 1.00 C ATOM 1391 O PRO A 90 6.298 -6.626 -6.343 1.00 2.20 O ATOM 1392 CB PRO A 90 9.648 -6.666 -6.380 1.00 1.00 C ATOM 1393 CG PRO A 90 10.542 -6.974 -5.176 1.00 0.92 C ATOM 1394 CD PRO A 90 10.355 -5.755 -4.277 1.00 0.68 C ATOM 0 HA PRO A 90 8.202 -5.071 -6.528 1.00 0.76 H new ATOM 0 HB2 PRO A 90 9.278 -7.581 -6.844 1.00 1.00 H new ATOM 0 HB3 PRO A 90 10.193 -6.117 -7.148 1.00 1.00 H new ATOM 0 HG2 PRO A 90 10.239 -7.893 -4.675 1.00 0.92 H new ATOM 0 HG3 PRO A 90 11.584 -7.100 -5.471 1.00 0.92 H new ATOM 0 HD2 PRO A 90 10.462 -6.020 -3.225 1.00 0.68 H new ATOM 0 HD3 PRO A 90 11.100 -4.989 -4.490 1.00 0.68 H new ATOM 1402 N LYS A 91 7.175 -7.291 -4.373 1.00 0.76 N ATOM 1403 CA LYS A 91 6.112 -8.192 -3.979 1.00 0.76 C ATOM 1404 C LYS A 91 4.903 -7.402 -3.472 1.00 0.71 C ATOM 1405 O LYS A 91 3.776 -7.711 -3.852 1.00 0.83 O ATOM 1406 CB LYS A 91 6.682 -9.134 -2.913 1.00 0.78 C ATOM 1407 CG LYS A 91 6.340 -10.598 -3.165 1.00 2.67 C ATOM 1408 CD LYS A 91 7.006 -11.425 -2.062 1.00 2.67 C ATOM 1409 CE LYS A 91 6.655 -12.907 -2.222 1.00 4.07 C ATOM 1410 NZ LYS A 91 6.674 -13.615 -0.923 1.00 4.62 N ATOM 0 H LYS A 91 7.905 -7.207 -3.666 1.00 0.76 H new ATOM 0 HA LYS A 91 5.757 -8.780 -4.826 1.00 0.76 H new ATOM 0 HB2 LYS A 91 7.766 -9.021 -2.878 1.00 0.78 H new ATOM 0 HB3 LYS A 91 6.300 -8.841 -1.935 1.00 0.78 H new ATOM 0 HG2 LYS A 91 5.260 -10.746 -3.156 1.00 2.67 H new ATOM 0 HG3 LYS A 91 6.696 -10.911 -4.146 1.00 2.67 H new ATOM 0 HD2 LYS A 91 8.087 -11.294 -2.103 1.00 2.67 H new ATOM 0 HD3 LYS A 91 6.679 -11.070 -1.085 1.00 2.67 H new ATOM 0 HE2 LYS A 91 5.667 -13.001 -2.674 1.00 4.07 H new ATOM 0 HE3 LYS A 91 7.363 -13.378 -2.904 1.00 4.07 H new ATOM 0 HZ1 LYS A 91 6.432 -14.616 -1.069 1.00 4.62 H new ATOM 0 HZ2 LYS A 91 7.623 -13.546 -0.504 1.00 4.62 H new ATOM 0 HZ3 LYS A 91 5.980 -13.181 -0.281 1.00 4.62 H new ATOM 1424 N THR A 92 5.098 -6.371 -2.642 1.00 0.57 N ATOM 1425 CA THR A 92 3.968 -5.549 -2.204 1.00 0.48 C ATOM 1426 C THR A 92 3.282 -4.960 -3.426 1.00 0.53 C ATOM 1427 O THR A 92 2.062 -5.024 -3.555 1.00 0.55 O ATOM 1428 CB THR A 92 4.397 -4.413 -1.265 1.00 0.40 C ATOM 1429 OG1 THR A 92 5.291 -4.868 -0.289 1.00 0.52 O ATOM 1430 CG2 THR A 92 3.211 -3.812 -0.502 1.00 0.39 C ATOM 0 H THR A 92 6.005 -6.092 -2.268 1.00 0.57 H new ATOM 0 HA THR A 92 3.287 -6.192 -1.646 1.00 0.48 H new ATOM 0 HB THR A 92 4.857 -3.666 -1.912 1.00 0.40 H new ATOM 0 HG1 THR A 92 5.387 -4.188 0.410 1.00 0.52 H new ATOM 0 HG21 THR A 92 3.565 -3.013 0.149 1.00 0.39 H new ATOM 0 HG22 THR A 92 2.488 -3.409 -1.212 1.00 0.39 H new ATOM 0 HG23 THR A 92 2.735 -4.586 0.100 1.00 0.39 H new ATOM 1438 N PHE A 93 4.061 -4.397 -4.348 1.00 0.58 N ATOM 1439 CA PHE A 93 3.489 -3.776 -5.530 1.00 0.63 C ATOM 1440 C PHE A 93 2.691 -4.758 -6.337 1.00 0.66 C ATOM 1441 O PHE A 93 1.593 -4.439 -6.783 1.00 0.65 O ATOM 1442 CB PHE A 93 4.594 -3.230 -6.414 1.00 0.71 C ATOM 1443 CG PHE A 93 4.146 -2.172 -7.405 1.00 0.82 C ATOM 1444 CD1 PHE A 93 3.504 -2.538 -8.603 1.00 1.88 C ATOM 1445 CD2 PHE A 93 4.440 -0.820 -7.161 1.00 1.61 C ATOM 1446 CE1 PHE A 93 3.165 -1.558 -9.551 1.00 2.00 C ATOM 1447 CE2 PHE A 93 4.103 0.162 -8.106 1.00 1.71 C ATOM 1448 CZ PHE A 93 3.470 -0.207 -9.306 1.00 1.21 C ATOM 0 H PHE A 93 5.079 -4.360 -4.296 1.00 0.58 H new ATOM 0 HA PHE A 93 2.833 -2.975 -5.189 1.00 0.63 H new ATOM 0 HB2 PHE A 93 5.374 -2.808 -5.780 1.00 0.71 H new ATOM 0 HB3 PHE A 93 5.043 -4.057 -6.964 1.00 0.71 H new ATOM 0 HD1 PHE A 93 3.271 -3.575 -8.794 1.00 1.88 H new ATOM 0 HD2 PHE A 93 4.928 -0.534 -6.241 1.00 1.61 H new ATOM 0 HE1 PHE A 93 2.670 -1.842 -10.468 1.00 2.00 H new ATOM 0 HE2 PHE A 93 4.330 1.200 -7.911 1.00 1.71 H new ATOM 0 HZ PHE A 93 3.218 0.546 -10.038 1.00 1.21 H new ATOM 1458 N GLN A 94 3.265 -5.941 -6.533 1.00 0.71 N ATOM 1459 CA GLN A 94 2.567 -6.995 -7.229 1.00 0.75 C ATOM 1460 C GLN A 94 1.162 -7.151 -6.636 1.00 0.50 C ATOM 1461 O GLN A 94 0.192 -7.236 -7.383 1.00 0.44 O ATOM 1462 CB GLN A 94 3.390 -8.290 -7.182 1.00 0.96 C ATOM 1463 CG GLN A 94 2.587 -9.485 -7.702 1.00 1.67 C ATOM 1464 CD GLN A 94 3.386 -10.785 -7.655 1.00 1.97 C ATOM 1465 OE1 GLN A 94 4.611 -10.789 -7.660 1.00 1.54 O ATOM 1466 NE2 GLN A 94 2.702 -11.920 -7.596 1.00 3.03 N ATOM 0 H GLN A 94 4.205 -6.184 -6.219 1.00 0.71 H new ATOM 0 HA GLN A 94 2.446 -6.743 -8.283 1.00 0.75 H new ATOM 0 HB2 GLN A 94 4.294 -8.170 -7.780 1.00 0.96 H new ATOM 0 HB3 GLN A 94 3.709 -8.483 -6.158 1.00 0.96 H new ATOM 0 HG2 GLN A 94 1.680 -9.597 -7.108 1.00 1.67 H new ATOM 0 HG3 GLN A 94 2.274 -9.291 -8.728 1.00 1.67 H new ATOM 0 HE21 GLN A 94 1.682 -11.901 -7.593 1.00 3.03 H new ATOM 0 HE22 GLN A 94 3.196 -12.811 -7.554 1.00 3.03 H new ATOM 1475 N PHE A 95 1.046 -7.139 -5.304 1.00 0.52 N ATOM 1476 CA PHE A 95 -0.227 -7.334 -4.621 1.00 0.47 C ATOM 1477 C PHE A 95 -1.195 -6.215 -5.006 1.00 0.47 C ATOM 1478 O PHE A 95 -2.315 -6.471 -5.442 1.00 0.66 O ATOM 1479 CB PHE A 95 0.002 -7.401 -3.101 1.00 0.63 C ATOM 1480 CG PHE A 95 -1.164 -7.932 -2.288 1.00 0.88 C ATOM 1481 CD1 PHE A 95 -2.383 -7.226 -2.241 1.00 0.94 C ATOM 1482 CD2 PHE A 95 -1.019 -9.114 -1.536 1.00 1.30 C ATOM 1483 CE1 PHE A 95 -3.456 -7.714 -1.475 1.00 1.33 C ATOM 1484 CE2 PHE A 95 -2.088 -9.592 -0.757 1.00 1.63 C ATOM 1485 CZ PHE A 95 -3.309 -8.897 -0.732 1.00 1.62 C ATOM 0 H PHE A 95 1.835 -6.994 -4.674 1.00 0.52 H new ATOM 0 HA PHE A 95 -0.674 -8.279 -4.929 1.00 0.47 H new ATOM 0 HB2 PHE A 95 0.872 -8.029 -2.909 1.00 0.63 H new ATOM 0 HB3 PHE A 95 0.246 -6.401 -2.743 1.00 0.63 H new ATOM 0 HD1 PHE A 95 -2.493 -6.306 -2.796 1.00 0.94 H new ATOM 0 HD2 PHE A 95 -0.084 -9.655 -1.558 1.00 1.30 H new ATOM 0 HE1 PHE A 95 -4.394 -7.179 -1.458 1.00 1.33 H new ATOM 0 HE2 PHE A 95 -1.970 -10.495 -0.177 1.00 1.63 H new ATOM 0 HZ PHE A 95 -4.133 -9.272 -0.143 1.00 1.62 H new ATOM 1495 N ILE A 96 -0.778 -4.962 -4.825 1.00 0.56 N ATOM 1496 CA ILE A 96 -1.599 -3.790 -5.112 1.00 0.84 C ATOM 1497 C ILE A 96 -2.018 -3.745 -6.583 1.00 0.93 C ATOM 1498 O ILE A 96 -3.053 -3.173 -6.912 1.00 1.44 O ATOM 1499 CB ILE A 96 -0.843 -2.507 -4.721 1.00 1.11 C ATOM 1500 CG1 ILE A 96 -0.328 -2.505 -3.277 1.00 1.53 C ATOM 1501 CG2 ILE A 96 -1.706 -1.262 -4.962 1.00 1.37 C ATOM 1502 CD1 ILE A 96 -1.431 -2.809 -2.278 1.00 0.89 C ATOM 0 H ILE A 96 0.150 -4.732 -4.471 1.00 0.56 H new ATOM 0 HA ILE A 96 -2.509 -3.860 -4.516 1.00 0.84 H new ATOM 0 HB ILE A 96 0.033 -2.482 -5.369 1.00 1.11 H new ATOM 0 HG12 ILE A 96 0.467 -3.244 -3.175 1.00 1.53 H new ATOM 0 HG13 ILE A 96 0.109 -1.533 -3.050 1.00 1.53 H new ATOM 0 HG21 ILE A 96 -1.147 -0.371 -4.677 1.00 1.37 H new ATOM 0 HG22 ILE A 96 -1.971 -1.202 -6.018 1.00 1.37 H new ATOM 0 HG23 ILE A 96 -2.614 -1.327 -4.363 1.00 1.37 H new ATOM 0 HD11 ILE A 96 -1.021 -2.797 -1.268 1.00 0.89 H new ATOM 0 HD12 ILE A 96 -2.214 -2.055 -2.360 1.00 0.89 H new ATOM 0 HD13 ILE A 96 -1.851 -3.793 -2.488 1.00 0.89 H new ATOM 1514 N ASN A 97 -1.214 -4.293 -7.492 1.00 0.61 N ATOM 1515 CA ASN A 97 -1.582 -4.296 -8.898 1.00 0.63 C ATOM 1516 C ASN A 97 -2.607 -5.391 -9.175 1.00 0.69 C ATOM 1517 O ASN A 97 -3.443 -5.234 -10.061 1.00 0.84 O ATOM 1518 CB ASN A 97 -0.340 -4.488 -9.771 1.00 0.60 C ATOM 1519 CG ASN A 97 -0.508 -3.801 -11.122 1.00 0.76 C ATOM 1520 OD1 ASN A 97 0.262 -2.909 -11.465 1.00 1.67 O ATOM 1521 ND2 ASN A 97 -1.523 -4.157 -11.900 1.00 1.62 N ATOM 0 H ASN A 97 -0.318 -4.733 -7.281 1.00 0.61 H new ATOM 0 HA ASN A 97 -2.031 -3.334 -9.144 1.00 0.63 H new ATOM 0 HB2 ASN A 97 0.534 -4.084 -9.260 1.00 0.60 H new ATOM 0 HB3 ASN A 97 -0.158 -5.552 -9.921 1.00 0.60 H new ATOM 0 HD21 ASN A 97 -1.670 -3.688 -12.794 1.00 1.62 H new ATOM 0 HD22 ASN A 97 -2.156 -4.900 -11.604 1.00 1.62 H new ATOM 1528 N ASP A 98 -2.502 -6.512 -8.461 1.00 0.65 N ATOM 1529 CA ASP A 98 -3.419 -7.641 -8.548 1.00 0.75 C ATOM 1530 C ASP A 98 -4.820 -7.170 -8.152 1.00 0.89 C ATOM 1531 O ASP A 98 -5.785 -7.294 -8.906 1.00 1.18 O ATOM 1532 CB ASP A 98 -2.923 -8.772 -7.620 1.00 0.72 C ATOM 1533 CG ASP A 98 -2.700 -10.096 -8.348 1.00 1.00 C ATOM 1534 OD1 ASP A 98 -3.561 -10.443 -9.183 1.00 2.13 O ATOM 1535 OD2 ASP A 98 -1.672 -10.749 -8.049 1.00 1.82 O ATOM 0 H ASP A 98 -1.752 -6.661 -7.786 1.00 0.65 H new ATOM 0 HA ASP A 98 -3.458 -8.029 -9.566 1.00 0.75 H new ATOM 0 HB2 ASP A 98 -1.990 -8.463 -7.148 1.00 0.72 H new ATOM 0 HB3 ASP A 98 -3.649 -8.922 -6.821 1.00 0.72 H new