USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 HIS : no HE2:sc= 0.603 K(o=0.6,f=-3.9!) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -1.48 F(o=-2.3!,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ -129:sc= -0.0895 (180deg=-0.514) USER MOD Single : A 53 SER OG : rot -48:sc= 0.411 USER MOD Single : A 54 ASN : amide:sc= -0.0621 K(o=-0.062,f=-0.84) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.19 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 144:sc= 0.927 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 74 MET CE :methyl -149:sc= -0.0513 (180deg=-0.428) USER MOD Single : A 75 HIS : no HE2:sc= -2.24 K(o=-2.2,f=-4.2) USER MOD Single : A 76 SER OG : rot 47:sc= 0.466 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 79 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.02) USER MOD Single : A 84 LYS NZ :NH3+ -119:sc= 1.13 (180deg=-0.678) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.0272 K(o=-0.027,f=-1.4) USER MOD Single : A 91 LYS NZ :NH3+ -171:sc= 1.64 (180deg=1.52) USER MOD Single : A 92 THR OG1 : rot -103:sc= -0.749 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.270 11.446 1.963 1.00 0.57 N ATOM 184 CA PHE A 14 -7.473 10.893 1.348 1.00 0.60 C ATOM 185 C PHE A 14 -7.131 9.643 0.560 1.00 0.50 C ATOM 186 O PHE A 14 -7.735 8.598 0.775 1.00 0.57 O ATOM 187 CB PHE A 14 -8.165 11.925 0.449 1.00 0.69 C ATOM 188 CG PHE A 14 -9.373 11.410 -0.305 1.00 1.10 C ATOM 189 CD1 PHE A 14 -10.574 11.161 0.385 1.00 1.79 C ATOM 190 CD2 PHE A 14 -9.314 11.217 -1.699 1.00 2.46 C ATOM 191 CE1 PHE A 14 -11.713 10.729 -0.315 1.00 2.19 C ATOM 192 CE2 PHE A 14 -10.454 10.784 -2.398 1.00 3.19 C ATOM 193 CZ PHE A 14 -11.654 10.542 -1.707 1.00 2.65 C ATOM 0 HA PHE A 14 -8.169 10.628 2.144 1.00 0.60 H new ATOM 0 HB2 PHE A 14 -8.473 12.771 1.063 1.00 0.69 H new ATOM 0 HB3 PHE A 14 -7.439 12.301 -0.272 1.00 0.69 H new ATOM 0 HD1 PHE A 14 -10.620 11.302 1.455 1.00 1.79 H new ATOM 0 HD2 PHE A 14 -8.392 11.402 -2.231 1.00 2.46 H new ATOM 0 HE1 PHE A 14 -12.634 10.541 0.216 1.00 2.19 H new ATOM 0 HE2 PHE A 14 -10.408 10.637 -3.467 1.00 3.19 H new ATOM 0 HZ PHE A 14 -12.530 10.213 -2.245 1.00 2.65 H new ATOM 203 N ILE A 15 -6.162 9.718 -0.351 1.00 0.41 N ATOM 204 CA ILE A 15 -5.794 8.545 -1.139 1.00 0.40 C ATOM 205 C ILE A 15 -5.245 7.408 -0.265 1.00 0.38 C ATOM 206 O ILE A 15 -5.454 6.242 -0.595 1.00 0.39 O ATOM 207 CB ILE A 15 -4.816 8.909 -2.254 1.00 0.41 C ATOM 208 CG1 ILE A 15 -3.484 9.310 -1.618 1.00 0.41 C ATOM 209 CG2 ILE A 15 -5.411 9.978 -3.172 1.00 0.49 C ATOM 210 CD1 ILE A 15 -2.663 10.302 -2.419 1.00 0.51 C ATOM 0 H ILE A 15 -5.627 10.561 -0.559 1.00 0.41 H new ATOM 0 HA ILE A 15 -6.708 8.176 -1.603 1.00 0.40 H new ATOM 0 HB ILE A 15 -4.628 8.052 -2.901 1.00 0.41 H new ATOM 0 HG12 ILE A 15 -3.682 9.736 -0.634 1.00 0.41 H new ATOM 0 HG13 ILE A 15 -2.888 8.411 -1.462 1.00 0.41 H new ATOM 0 HG21 ILE A 15 -4.696 10.221 -3.958 1.00 0.49 H new ATOM 0 HG22 ILE A 15 -6.330 9.602 -3.621 1.00 0.49 H new ATOM 0 HG23 ILE A 15 -5.631 10.874 -2.592 1.00 0.49 H new ATOM 0 HD11 ILE A 15 -1.738 10.523 -1.886 1.00 0.51 H new ATOM 0 HD12 ILE A 15 -2.427 9.876 -3.394 1.00 0.51 H new ATOM 0 HD13 ILE A 15 -3.233 11.221 -2.554 1.00 0.51 H new ATOM 222 N HIS A 16 -4.533 7.716 0.830 1.00 0.36 N ATOM 223 CA HIS A 16 -4.056 6.686 1.752 1.00 0.35 C ATOM 224 C HIS A 16 -5.283 5.936 2.270 1.00 0.38 C ATOM 225 O HIS A 16 -5.403 4.720 2.133 1.00 0.36 O ATOM 226 CB HIS A 16 -3.236 7.334 2.892 1.00 0.40 C ATOM 227 CG HIS A 16 -2.868 6.481 4.098 1.00 0.43 C ATOM 228 ND1 HIS A 16 -1.595 6.370 4.619 1.00 0.58 N ATOM 229 CD2 HIS A 16 -3.720 5.903 5.004 1.00 0.51 C ATOM 230 CE1 HIS A 16 -1.661 5.722 5.795 1.00 0.61 C ATOM 231 NE2 HIS A 16 -2.948 5.429 6.055 1.00 0.59 N ATOM 0 H HIS A 16 -4.278 8.668 1.094 1.00 0.36 H new ATOM 0 HA HIS A 16 -3.389 5.981 1.256 1.00 0.35 H new ATOM 0 HB2 HIS A 16 -2.310 7.714 2.460 1.00 0.40 H new ATOM 0 HB3 HIS A 16 -3.796 8.196 3.254 1.00 0.40 H new ATOM 0 HD1 HIS A 16 -0.743 6.722 4.183 1.00 0.58 H new ATOM 0 HD2 HIS A 16 -4.794 5.830 4.916 1.00 0.51 H new ATOM 0 HE1 HIS A 16 -0.820 5.477 6.427 1.00 0.61 H new ATOM 240 N GLU A 17 -6.209 6.675 2.879 1.00 0.46 N ATOM 241 CA GLU A 17 -7.439 6.145 3.440 1.00 0.51 C ATOM 242 C GLU A 17 -8.225 5.378 2.386 1.00 0.50 C ATOM 243 O GLU A 17 -8.813 4.359 2.715 1.00 0.51 O ATOM 244 CB GLU A 17 -8.278 7.269 4.051 1.00 0.56 C ATOM 245 CG GLU A 17 -7.616 7.789 5.330 1.00 0.66 C ATOM 246 CD GLU A 17 -8.501 8.830 6.015 1.00 1.11 C ATOM 247 OE1 GLU A 17 -8.360 10.024 5.668 1.00 1.87 O ATOM 248 OE2 GLU A 17 -9.306 8.409 6.873 1.00 2.56 O ATOM 0 H GLU A 17 -6.117 7.684 2.996 1.00 0.46 H new ATOM 0 HA GLU A 17 -7.184 5.446 4.237 1.00 0.51 H new ATOM 0 HB2 GLU A 17 -8.387 8.082 3.333 1.00 0.56 H new ATOM 0 HB3 GLU A 17 -9.280 6.904 4.274 1.00 0.56 H new ATOM 0 HG2 GLU A 17 -7.429 6.959 6.011 1.00 0.66 H new ATOM 0 HG3 GLU A 17 -6.648 8.229 5.091 1.00 0.66 H new ATOM 255 N PHE A 18 -8.201 5.818 1.129 1.00 0.52 N ATOM 256 CA PHE A 18 -8.863 5.152 0.020 1.00 0.53 C ATOM 257 C PHE A 18 -8.334 3.735 -0.119 1.00 0.47 C ATOM 258 O PHE A 18 -9.119 2.791 -0.141 1.00 0.49 O ATOM 259 CB PHE A 18 -8.668 5.969 -1.265 1.00 0.59 C ATOM 260 CG PHE A 18 -9.783 5.795 -2.269 1.00 0.78 C ATOM 261 CD1 PHE A 18 -10.937 6.592 -2.158 1.00 1.74 C ATOM 262 CD2 PHE A 18 -9.676 4.850 -3.306 1.00 2.46 C ATOM 263 CE1 PHE A 18 -11.984 6.449 -3.082 1.00 1.82 C ATOM 264 CE2 PHE A 18 -10.725 4.709 -4.231 1.00 2.78 C ATOM 265 CZ PHE A 18 -11.876 5.508 -4.120 1.00 1.62 C ATOM 0 H PHE A 18 -7.708 6.667 0.852 1.00 0.52 H new ATOM 0 HA PHE A 18 -9.934 5.086 0.210 1.00 0.53 H new ATOM 0 HB2 PHE A 18 -8.586 7.024 -1.005 1.00 0.59 H new ATOM 0 HB3 PHE A 18 -7.725 5.681 -1.729 1.00 0.59 H new ATOM 0 HD1 PHE A 18 -11.018 7.315 -1.360 1.00 1.74 H new ATOM 0 HD2 PHE A 18 -8.792 4.236 -3.391 1.00 2.46 H new ATOM 0 HE1 PHE A 18 -12.870 7.060 -2.995 1.00 1.82 H new ATOM 0 HE2 PHE A 18 -10.646 3.985 -5.029 1.00 2.78 H new ATOM 0 HZ PHE A 18 -12.679 5.399 -4.834 1.00 1.62 H new ATOM 275 N GLY A 19 -7.008 3.568 -0.140 1.00 0.44 N ATOM 276 CA GLY A 19 -6.405 2.243 -0.078 1.00 0.43 C ATOM 277 C GLY A 19 -7.014 1.418 1.054 1.00 0.38 C ATOM 278 O GLY A 19 -7.400 0.266 0.871 1.00 0.38 O ATOM 0 H GLY A 19 -6.338 4.334 -0.199 1.00 0.44 H new ATOM 0 HA2 GLY A 19 -6.551 1.728 -1.028 1.00 0.43 H new ATOM 0 HA3 GLY A 19 -5.329 2.335 0.072 1.00 0.43 H new ATOM 282 N HIS A 20 -7.134 2.012 2.239 1.00 0.38 N ATOM 283 CA HIS A 20 -7.691 1.312 3.384 1.00 0.37 C ATOM 284 C HIS A 20 -9.145 0.902 3.145 1.00 0.37 C ATOM 285 O HIS A 20 -9.522 -0.222 3.454 1.00 0.37 O ATOM 286 CB HIS A 20 -7.538 2.182 4.640 1.00 0.47 C ATOM 287 CG HIS A 20 -7.376 1.390 5.910 1.00 0.61 C ATOM 288 ND1 HIS A 20 -8.027 0.231 6.237 1.00 0.53 N flip ATOM 289 CD2 HIS A 20 -6.503 1.700 6.934 1.00 1.75 C flip ATOM 290 CE1 HIS A 20 -7.548 -0.156 7.473 1.00 0.92 C flip ATOM 291 NE2 HIS A 20 -6.625 0.745 7.872 1.00 1.88 N flip ATOM 0 H HIS A 20 -6.853 2.974 2.427 1.00 0.38 H new ATOM 0 HA HIS A 20 -7.136 0.386 3.534 1.00 0.37 H new ATOM 0 HB2 HIS A 20 -6.673 2.834 4.516 1.00 0.47 H new ATOM 0 HB3 HIS A 20 -8.412 2.826 4.733 1.00 0.47 H new ATOM 0 HD1 HIS A 20 -8.729 -0.252 5.677 1.00 0.53 H new ATOM 0 HD2 HIS A 20 -5.843 2.554 6.974 1.00 1.75 H new ATOM 0 HE1 HIS A 20 -7.859 -1.030 8.026 1.00 0.92 H new ATOM 300 N ALA A 21 -9.977 1.791 2.609 1.00 0.43 N ATOM 301 CA ALA A 21 -11.375 1.499 2.350 1.00 0.49 C ATOM 302 C ALA A 21 -11.487 0.366 1.333 1.00 0.49 C ATOM 303 O ALA A 21 -12.431 -0.419 1.375 1.00 0.54 O ATOM 304 CB ALA A 21 -12.082 2.767 1.865 1.00 0.58 C ATOM 0 H ALA A 21 -9.696 2.735 2.343 1.00 0.43 H new ATOM 0 HA ALA A 21 -11.863 1.171 3.268 1.00 0.49 H new ATOM 0 HB1 ALA A 21 -13.132 2.547 1.671 1.00 0.58 H new ATOM 0 HB2 ALA A 21 -12.009 3.540 2.630 1.00 0.58 H new ATOM 0 HB3 ALA A 21 -11.609 3.119 0.948 1.00 0.58 H new ATOM 310 N VAL A 22 -10.513 0.233 0.431 1.00 0.48 N ATOM 311 CA VAL A 22 -10.531 -0.893 -0.492 1.00 0.53 C ATOM 312 C VAL A 22 -10.333 -2.204 0.255 1.00 0.45 C ATOM 313 O VAL A 22 -11.016 -3.182 -0.040 1.00 0.50 O ATOM 314 CB VAL A 22 -9.506 -0.698 -1.625 1.00 0.64 C ATOM 315 CG1 VAL A 22 -9.421 -1.919 -2.548 1.00 0.73 C ATOM 316 CG2 VAL A 22 -9.863 0.510 -2.499 1.00 0.79 C ATOM 0 H VAL A 22 -9.725 0.872 0.324 1.00 0.48 H new ATOM 0 HA VAL A 22 -11.512 -0.940 -0.965 1.00 0.53 H new ATOM 0 HB VAL A 22 -8.548 -0.544 -1.129 1.00 0.64 H new ATOM 0 HG11 VAL A 22 -8.685 -1.733 -3.330 1.00 0.73 H new ATOM 0 HG12 VAL A 22 -9.122 -2.793 -1.969 1.00 0.73 H new ATOM 0 HG13 VAL A 22 -10.395 -2.101 -3.002 1.00 0.73 H new ATOM 0 HG21 VAL A 22 -9.120 0.620 -3.289 1.00 0.79 H new ATOM 0 HG22 VAL A 22 -10.846 0.359 -2.944 1.00 0.79 H new ATOM 0 HG23 VAL A 22 -9.877 1.411 -1.886 1.00 0.79 H new ATOM 326 N ASP A 23 -9.445 -2.222 1.247 1.00 0.41 N ATOM 327 CA ASP A 23 -9.267 -3.383 2.113 1.00 0.44 C ATOM 328 C ASP A 23 -10.568 -3.727 2.836 1.00 0.43 C ATOM 329 O ASP A 23 -10.858 -4.885 3.132 1.00 0.56 O ATOM 330 CB ASP A 23 -8.149 -3.085 3.123 1.00 0.54 C ATOM 331 CG ASP A 23 -7.440 -4.330 3.643 1.00 0.94 C ATOM 332 OD1 ASP A 23 -7.813 -5.452 3.237 1.00 2.00 O ATOM 333 OD2 ASP A 23 -6.515 -4.127 4.462 1.00 1.84 O ATOM 0 H ASP A 23 -8.833 -1.437 1.471 1.00 0.41 H new ATOM 0 HA ASP A 23 -8.990 -4.245 1.507 1.00 0.44 H new ATOM 0 HB2 ASP A 23 -7.415 -2.429 2.655 1.00 0.54 H new ATOM 0 HB3 ASP A 23 -8.571 -2.540 3.967 1.00 0.54 H new ATOM 692 N ASP A 46 4.333 -11.659 5.326 1.00 0.72 N ATOM 693 CA ASP A 46 5.650 -11.699 4.675 1.00 0.68 C ATOM 694 C ASP A 46 5.958 -10.351 4.035 1.00 0.55 C ATOM 695 O ASP A 46 6.970 -9.714 4.322 1.00 0.56 O ATOM 696 CB ASP A 46 5.661 -12.784 3.596 1.00 0.81 C ATOM 697 CG ASP A 46 6.966 -12.798 2.789 1.00 1.42 C ATOM 698 OD1 ASP A 46 7.114 -11.937 1.888 1.00 2.51 O ATOM 699 OD2 ASP A 46 7.781 -13.707 3.039 1.00 2.30 O ATOM 0 HA ASP A 46 6.407 -11.923 5.427 1.00 0.68 H new ATOM 0 HB2 ASP A 46 5.516 -13.758 4.063 1.00 0.81 H new ATOM 0 HB3 ASP A 46 4.821 -12.627 2.919 1.00 0.81 H new ATOM 704 N ILE A 47 5.041 -9.908 3.177 1.00 0.49 N ATOM 705 CA ILE A 47 5.155 -8.689 2.394 1.00 0.40 C ATOM 706 C ILE A 47 5.420 -7.516 3.348 1.00 0.39 C ATOM 707 O ILE A 47 6.347 -6.731 3.166 1.00 0.41 O ATOM 708 CB ILE A 47 3.861 -8.523 1.570 1.00 0.38 C ATOM 709 CG1 ILE A 47 3.557 -9.709 0.635 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.882 -7.220 0.777 1.00 0.36 C ATOM 711 CD1 ILE A 47 4.262 -9.582 -0.708 1.00 0.42 C ATOM 0 H ILE A 47 4.169 -10.409 3.005 1.00 0.49 H new ATOM 0 HA ILE A 47 5.989 -8.726 1.693 1.00 0.40 H new ATOM 0 HB ILE A 47 3.053 -8.494 2.301 1.00 0.38 H new ATOM 0 HG12 ILE A 47 3.864 -10.637 1.117 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.481 -9.775 0.473 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.959 -7.127 0.205 1.00 0.36 H new ATOM 0 HG22 ILE A 47 3.970 -6.378 1.463 1.00 0.36 H new ATOM 0 HG23 ILE A 47 4.732 -7.223 0.095 1.00 0.36 H new ATOM 0 HD11 ILE A 47 4.016 -10.442 -1.331 1.00 0.42 H new ATOM 0 HD12 ILE A 47 3.936 -8.669 -1.205 1.00 0.42 H new ATOM 0 HD13 ILE A 47 5.340 -9.544 -0.551 1.00 0.42 H new ATOM 723 N PHE A 48 4.607 -7.404 4.394 1.00 0.43 N ATOM 724 CA PHE A 48 4.773 -6.383 5.414 1.00 0.44 C ATOM 725 C PHE A 48 6.043 -6.574 6.238 1.00 0.47 C ATOM 726 O PHE A 48 6.562 -5.615 6.795 1.00 0.47 O ATOM 727 CB PHE A 48 3.535 -6.412 6.311 1.00 0.49 C ATOM 728 CG PHE A 48 3.622 -5.504 7.519 1.00 0.51 C ATOM 729 CD1 PHE A 48 3.833 -4.132 7.337 1.00 0.44 C ATOM 730 CD2 PHE A 48 3.550 -6.025 8.821 1.00 0.64 C ATOM 731 CE1 PHE A 48 3.965 -3.279 8.439 1.00 0.48 C ATOM 732 CE2 PHE A 48 3.650 -5.169 9.933 1.00 0.67 C ATOM 733 CZ PHE A 48 3.861 -3.790 9.744 1.00 0.58 C ATOM 0 H PHE A 48 3.813 -8.023 4.555 1.00 0.43 H new ATOM 0 HA PHE A 48 4.878 -5.413 4.928 1.00 0.44 H new ATOM 0 HB2 PHE A 48 2.665 -6.128 5.719 1.00 0.49 H new ATOM 0 HB3 PHE A 48 3.370 -7.435 6.650 1.00 0.49 H new ATOM 0 HD1 PHE A 48 3.894 -3.728 6.337 1.00 0.44 H new ATOM 0 HD2 PHE A 48 3.417 -7.087 8.969 1.00 0.64 H new ATOM 0 HE1 PHE A 48 4.147 -2.226 8.286 1.00 0.48 H new ATOM 0 HE2 PHE A 48 3.565 -5.570 10.932 1.00 0.67 H new ATOM 0 HZ PHE A 48 3.942 -3.130 10.595 1.00 0.58 H new ATOM 743 N LYS A 49 6.551 -7.795 6.379 1.00 0.53 N ATOM 744 CA LYS A 49 7.708 -7.989 7.234 1.00 0.55 C ATOM 745 C LYS A 49 8.946 -7.339 6.634 1.00 0.55 C ATOM 746 O LYS A 49 9.654 -6.634 7.345 1.00 0.56 O ATOM 747 CB LYS A 49 7.925 -9.476 7.536 1.00 0.57 C ATOM 748 CG LYS A 49 7.409 -9.856 8.928 1.00 0.92 C ATOM 749 CD LYS A 49 5.961 -9.411 9.209 1.00 0.91 C ATOM 750 CE LYS A 49 5.792 -8.110 9.999 1.00 0.96 C ATOM 751 NZ LYS A 49 6.529 -8.126 11.278 1.00 1.31 N ATOM 0 H LYS A 49 6.192 -8.636 5.928 1.00 0.53 H new ATOM 0 HA LYS A 49 7.517 -7.494 8.186 1.00 0.55 H new ATOM 0 HB2 LYS A 49 7.416 -10.078 6.783 1.00 0.57 H new ATOM 0 HB3 LYS A 49 8.987 -9.710 7.466 1.00 0.57 H new ATOM 0 HG2 LYS A 49 7.474 -10.938 9.044 1.00 0.92 H new ATOM 0 HG3 LYS A 49 8.065 -9.415 9.679 1.00 0.92 H new ATOM 0 HD2 LYS A 49 5.446 -9.301 8.255 1.00 0.91 H new ATOM 0 HD3 LYS A 49 5.457 -10.210 9.753 1.00 0.91 H new ATOM 0 HE2 LYS A 49 6.140 -7.273 9.393 1.00 0.96 H new ATOM 0 HE3 LYS A 49 4.733 -7.943 10.196 1.00 0.96 H new ATOM 0 HZ1 LYS A 49 5.889 -7.851 12.051 1.00 1.31 H new ATOM 0 HZ2 LYS A 49 6.895 -9.083 11.456 1.00 1.31 H new ATOM 0 HZ3 LYS A 49 7.322 -7.455 11.230 1.00 1.31 H new ATOM 765 N GLU A 50 9.212 -7.589 5.355 1.00 0.56 N ATOM 766 CA GLU A 50 10.367 -6.993 4.696 1.00 0.59 C ATOM 767 C GLU A 50 9.977 -5.620 4.151 1.00 0.49 C ATOM 768 O GLU A 50 10.535 -4.592 4.537 1.00 0.55 O ATOM 769 CB GLU A 50 10.850 -7.909 3.561 1.00 0.71 C ATOM 770 CG GLU A 50 11.761 -9.042 4.041 1.00 1.35 C ATOM 771 CD GLU A 50 13.134 -8.524 4.472 1.00 1.47 C ATOM 772 OE1 GLU A 50 13.238 -8.093 5.642 1.00 2.65 O ATOM 773 OE2 GLU A 50 14.058 -8.565 3.631 1.00 2.32 O ATOM 0 H GLU A 50 8.648 -8.195 4.759 1.00 0.56 H new ATOM 0 HA GLU A 50 11.182 -6.875 5.410 1.00 0.59 H new ATOM 0 HB2 GLU A 50 9.984 -8.338 3.057 1.00 0.71 H new ATOM 0 HB3 GLU A 50 11.385 -7.310 2.823 1.00 0.71 H new ATOM 0 HG2 GLU A 50 11.289 -9.559 4.877 1.00 1.35 H new ATOM 0 HG3 GLU A 50 11.883 -9.773 3.242 1.00 1.35 H new ATOM 780 N GLU A 51 9.018 -5.590 3.224 1.00 0.41 N ATOM 781 CA GLU A 51 8.762 -4.379 2.457 1.00 0.38 C ATOM 782 C GLU A 51 8.141 -3.314 3.371 1.00 0.37 C ATOM 783 O GLU A 51 8.425 -2.118 3.250 1.00 0.39 O ATOM 784 CB GLU A 51 7.870 -4.658 1.243 1.00 0.34 C ATOM 785 CG GLU A 51 8.091 -5.982 0.490 1.00 0.59 C ATOM 786 CD GLU A 51 9.533 -6.460 0.391 1.00 0.92 C ATOM 787 OE1 GLU A 51 10.367 -5.691 -0.126 1.00 2.05 O ATOM 788 OE2 GLU A 51 9.748 -7.643 0.749 1.00 2.01 O ATOM 0 H GLU A 51 8.416 -6.380 2.991 1.00 0.41 H new ATOM 0 HA GLU A 51 9.710 -4.005 2.071 1.00 0.38 H new ATOM 0 HB2 GLU A 51 6.832 -4.628 1.574 1.00 0.34 H new ATOM 0 HB3 GLU A 51 8.002 -3.841 0.533 1.00 0.34 H new ATOM 0 HG2 GLU A 51 7.504 -6.759 0.981 1.00 0.59 H new ATOM 0 HG3 GLU A 51 7.695 -5.873 -0.520 1.00 0.59 H new ATOM 795 N GLY A 52 7.337 -3.755 4.345 1.00 0.37 N ATOM 796 CA GLY A 52 6.825 -2.964 5.452 1.00 0.35 C ATOM 797 C GLY A 52 7.889 -2.544 6.468 1.00 0.35 C ATOM 798 O GLY A 52 7.606 -2.394 7.654 1.00 0.38 O ATOM 0 H GLY A 52 7.014 -4.722 4.377 1.00 0.37 H new ATOM 0 HA2 GLY A 52 6.346 -2.070 5.054 1.00 0.35 H new ATOM 0 HA3 GLY A 52 6.053 -3.537 5.967 1.00 0.35 H new ATOM 802 N SER A 53 9.110 -2.264 6.015 1.00 0.36 N ATOM 803 CA SER A 53 10.044 -1.429 6.739 1.00 0.41 C ATOM 804 C SER A 53 10.895 -0.656 5.735 1.00 0.43 C ATOM 805 O SER A 53 12.081 -0.433 5.974 1.00 0.60 O ATOM 806 CB SER A 53 10.883 -2.313 7.669 1.00 0.47 C ATOM 807 OG SER A 53 11.695 -1.517 8.510 1.00 1.79 O ATOM 0 H SER A 53 9.473 -2.616 5.129 1.00 0.36 H new ATOM 0 HA SER A 53 9.526 -0.699 7.361 1.00 0.41 H new ATOM 0 HB2 SER A 53 10.228 -2.940 8.274 1.00 0.47 H new ATOM 0 HB3 SER A 53 11.508 -2.983 7.078 1.00 0.47 H new ATOM 0 HG SER A 53 12.161 -0.843 7.972 1.00 1.79 H new ATOM 813 N ASN A 54 10.300 -0.245 4.608 1.00 0.35 N ATOM 814 CA ASN A 54 11.057 0.385 3.534 1.00 0.37 C ATOM 815 C ASN A 54 10.305 1.530 2.876 1.00 0.38 C ATOM 816 O ASN A 54 10.889 2.576 2.610 1.00 0.52 O ATOM 817 CB ASN A 54 11.460 -0.668 2.493 1.00 0.47 C ATOM 818 CG ASN A 54 12.903 -0.457 2.073 1.00 0.66 C ATOM 819 OD1 ASN A 54 13.208 0.396 1.248 1.00 1.14 O ATOM 820 ND2 ASN A 54 13.821 -1.208 2.667 1.00 1.79 N ATOM 0 H ASN A 54 9.301 -0.339 4.422 1.00 0.35 H new ATOM 0 HA ASN A 54 11.952 0.820 3.980 1.00 0.37 H new ATOM 0 HB2 ASN A 54 11.336 -1.668 2.908 1.00 0.47 H new ATOM 0 HB3 ASN A 54 10.806 -0.601 1.624 1.00 0.47 H new ATOM 0 HD21 ASN A 54 14.808 -1.082 2.440 1.00 1.79 H new ATOM 0 HD22 ASN A 54 13.540 -1.911 3.350 1.00 1.79 H new ATOM 827 N LEU A 55 9.013 1.344 2.602 1.00 0.29 N ATOM 828 CA LEU A 55 8.247 2.347 1.865 1.00 0.28 C ATOM 829 C LEU A 55 8.219 3.681 2.606 1.00 0.30 C ATOM 830 O LEU A 55 8.211 4.743 1.991 1.00 0.35 O ATOM 831 CB LEU A 55 6.810 1.871 1.607 1.00 0.25 C ATOM 832 CG LEU A 55 6.739 0.480 0.969 1.00 0.27 C ATOM 833 CD1 LEU A 55 5.315 0.212 0.474 1.00 0.30 C ATOM 834 CD2 LEU A 55 7.726 0.359 -0.192 1.00 0.33 C ATOM 0 H LEU A 55 8.481 0.518 2.876 1.00 0.29 H new ATOM 0 HA LEU A 55 8.748 2.489 0.908 1.00 0.28 H new ATOM 0 HB2 LEU A 55 6.264 1.859 2.550 1.00 0.25 H new ATOM 0 HB3 LEU A 55 6.308 2.588 0.957 1.00 0.25 H new ATOM 0 HG LEU A 55 7.008 -0.260 1.723 1.00 0.27 H new ATOM 0 HD11 LEU A 55 5.268 -0.778 0.021 1.00 0.30 H new ATOM 0 HD12 LEU A 55 4.623 0.260 1.314 1.00 0.30 H new ATOM 0 HD13 LEU A 55 5.040 0.963 -0.266 1.00 0.30 H new ATOM 0 HD21 LEU A 55 7.655 -0.638 -0.627 1.00 0.33 H new ATOM 0 HD22 LEU A 55 7.488 1.104 -0.951 1.00 0.33 H new ATOM 0 HD23 LEU A 55 8.740 0.524 0.173 1.00 0.33 H new ATOM 846 N THR A 56 8.140 3.610 3.932 1.00 0.31 N ATOM 847 CA THR A 56 8.063 4.751 4.835 1.00 0.35 C ATOM 848 C THR A 56 7.960 4.199 6.259 1.00 0.37 C ATOM 849 O THR A 56 7.708 3.008 6.444 1.00 0.34 O ATOM 850 CB THR A 56 6.905 5.707 4.460 1.00 0.37 C ATOM 851 OG1 THR A 56 6.602 6.588 5.526 1.00 0.44 O ATOM 852 CG2 THR A 56 5.614 4.989 4.077 1.00 0.32 C ATOM 0 H THR A 56 8.127 2.718 4.426 1.00 0.31 H new ATOM 0 HA THR A 56 8.958 5.368 4.755 1.00 0.35 H new ATOM 0 HB THR A 56 7.270 6.252 3.589 1.00 0.37 H new ATOM 0 HG1 THR A 56 5.868 7.182 5.261 1.00 0.44 H new ATOM 0 HG21 THR A 56 4.849 5.724 3.827 1.00 0.32 H new ATOM 0 HG22 THR A 56 5.796 4.348 3.215 1.00 0.32 H new ATOM 0 HG23 THR A 56 5.273 4.381 4.915 1.00 0.32 H new ATOM 860 N SER A 57 8.105 5.052 7.275 1.00 0.44 N ATOM 861 CA SER A 57 7.794 4.699 8.651 1.00 0.48 C ATOM 862 C SER A 57 6.320 4.314 8.787 1.00 0.48 C ATOM 863 O SER A 57 5.998 3.380 9.513 1.00 0.48 O ATOM 864 CB SER A 57 8.133 5.878 9.562 1.00 0.59 C ATOM 865 OG SER A 57 9.470 6.276 9.334 1.00 1.11 O ATOM 0 H SER A 57 8.442 6.008 7.161 1.00 0.44 H new ATOM 0 HA SER A 57 8.391 3.836 8.946 1.00 0.48 H new ATOM 0 HB2 SER A 57 7.456 6.709 9.367 1.00 0.59 H new ATOM 0 HB3 SER A 57 7.999 5.596 10.606 1.00 0.59 H new ATOM 0 HG SER A 57 9.690 7.033 9.916 1.00 1.11 H new ATOM 871 N TYR A 58 5.424 4.982 8.048 1.00 0.51 N ATOM 872 CA TYR A 58 4.005 4.620 8.002 1.00 0.55 C ATOM 873 C TYR A 58 3.777 3.271 7.311 1.00 0.50 C ATOM 874 O TYR A 58 2.666 2.750 7.312 1.00 0.67 O ATOM 875 CB TYR A 58 3.200 5.709 7.265 1.00 0.69 C ATOM 876 CG TYR A 58 2.228 6.488 8.125 1.00 0.77 C ATOM 877 CD1 TYR A 58 1.400 5.812 9.039 1.00 0.69 C ATOM 878 CD2 TYR A 58 2.112 7.883 7.975 1.00 0.97 C ATOM 879 CE1 TYR A 58 0.504 6.530 9.845 1.00 0.82 C ATOM 880 CE2 TYR A 58 1.184 8.602 8.749 1.00 1.10 C ATOM 881 CZ TYR A 58 0.378 7.928 9.693 1.00 1.02 C ATOM 882 OH TYR A 58 -0.528 8.621 10.434 1.00 1.17 O ATOM 0 H TYR A 58 5.664 5.786 7.468 1.00 0.51 H new ATOM 0 HA TYR A 58 3.663 4.536 9.034 1.00 0.55 H new ATOM 0 HB2 TYR A 58 3.900 6.410 6.810 1.00 0.69 H new ATOM 0 HB3 TYR A 58 2.645 5.240 6.452 1.00 0.69 H new ATOM 0 HD1 TYR A 58 1.454 4.736 9.121 1.00 0.69 H new ATOM 0 HD2 TYR A 58 2.737 8.402 7.264 1.00 0.97 H new ATOM 0 HE1 TYR A 58 -0.091 6.012 10.583 1.00 0.82 H new ATOM 0 HE2 TYR A 58 1.087 9.670 8.622 1.00 1.10 H new ATOM 0 HH TYR A 58 -0.480 9.572 10.203 1.00 1.17 H new ATOM 892 N GLY A 59 4.820 2.702 6.708 1.00 0.44 N ATOM 893 CA GLY A 59 4.788 1.392 6.103 1.00 0.41 C ATOM 894 C GLY A 59 5.232 0.328 7.094 1.00 0.38 C ATOM 895 O GLY A 59 5.241 -0.840 6.738 1.00 0.47 O ATOM 0 H GLY A 59 5.728 3.159 6.630 1.00 0.44 H new ATOM 0 HA2 GLY A 59 3.779 1.172 5.754 1.00 0.41 H new ATOM 0 HA3 GLY A 59 5.438 1.375 5.228 1.00 0.41 H new ATOM 899 N ARG A 60 5.586 0.699 8.327 1.00 0.32 N ATOM 900 CA ARG A 60 6.052 -0.233 9.347 1.00 0.34 C ATOM 901 C ARG A 60 5.204 -0.172 10.613 1.00 0.44 C ATOM 902 O ARG A 60 5.477 -0.893 11.568 1.00 0.61 O ATOM 903 CB ARG A 60 7.501 0.107 9.691 1.00 0.44 C ATOM 904 CG ARG A 60 8.234 -1.075 10.350 1.00 0.61 C ATOM 905 CD ARG A 60 8.827 -0.678 11.705 1.00 0.96 C ATOM 906 NE ARG A 60 9.298 -1.854 12.451 1.00 1.07 N ATOM 907 CZ ARG A 60 9.851 -1.822 13.668 1.00 1.51 C ATOM 908 NH1 ARG A 60 10.104 -0.652 14.256 1.00 2.28 N ATOM 909 NH2 ARG A 60 10.150 -2.958 14.303 1.00 1.74 N ATOM 0 H ARG A 60 5.555 1.668 8.645 1.00 0.32 H new ATOM 0 HA ARG A 60 5.970 -1.244 8.948 1.00 0.34 H new ATOM 0 HB2 ARG A 60 8.029 0.400 8.784 1.00 0.44 H new ATOM 0 HB3 ARG A 60 7.522 0.965 10.363 1.00 0.44 H new ATOM 0 HG2 ARG A 60 7.541 -1.906 10.483 1.00 0.61 H new ATOM 0 HG3 ARG A 60 9.029 -1.425 9.692 1.00 0.61 H new ATOM 0 HD2 ARG A 60 9.656 0.014 11.552 1.00 0.96 H new ATOM 0 HD3 ARG A 60 8.075 -0.150 12.292 1.00 0.96 H new ATOM 0 HE ARG A 60 9.195 -2.766 12.005 1.00 1.07 H new ATOM 0 HH11 ARG A 60 9.876 0.219 13.777 1.00 2.28 H new ATOM 0 HH12 ARG A 60 10.526 -0.628 15.184 1.00 2.28 H new ATOM 0 HH21 ARG A 60 9.957 -3.856 13.860 1.00 1.74 H new ATOM 0 HH22 ARG A 60 10.572 -2.928 15.231 1.00 1.74 H new ATOM 923 N THR A 61 4.228 0.732 10.642 1.00 0.42 N ATOM 924 CA THR A 61 3.264 0.885 11.719 1.00 0.61 C ATOM 925 C THR A 61 2.330 -0.322 11.747 1.00 0.76 C ATOM 926 O THR A 61 2.717 -1.399 12.194 1.00 1.51 O ATOM 927 CB THR A 61 2.504 2.208 11.525 1.00 0.57 C ATOM 928 OG1 THR A 61 2.131 2.324 10.178 1.00 0.73 O ATOM 929 CG2 THR A 61 3.325 3.437 11.872 1.00 0.89 C ATOM 0 H THR A 61 4.085 1.401 9.886 1.00 0.42 H new ATOM 0 HA THR A 61 3.768 0.926 12.685 1.00 0.61 H new ATOM 0 HB THR A 61 1.648 2.172 12.199 1.00 0.57 H new ATOM 0 HG1 THR A 61 1.255 2.759 10.117 1.00 0.73 H new ATOM 0 HG21 THR A 61 2.725 4.333 11.711 1.00 0.89 H new ATOM 0 HG22 THR A 61 3.630 3.388 12.917 1.00 0.89 H new ATOM 0 HG23 THR A 61 4.210 3.474 11.237 1.00 0.89 H new ATOM 937 N ASN A 62 1.079 -0.160 11.319 1.00 0.64 N ATOM 938 CA ASN A 62 0.161 -1.277 11.260 1.00 0.60 C ATOM 939 C ASN A 62 0.225 -1.876 9.860 1.00 0.55 C ATOM 940 O ASN A 62 0.441 -1.139 8.900 1.00 0.60 O ATOM 941 CB ASN A 62 -1.255 -0.812 11.609 1.00 0.71 C ATOM 942 CG ASN A 62 -1.990 -1.930 12.315 1.00 0.98 C ATOM 943 OD1 ASN A 62 -2.407 -2.886 11.674 1.00 2.45 O ATOM 944 ND2 ASN A 62 -2.122 -1.837 13.634 1.00 1.54 N ATOM 0 H ASN A 62 0.688 0.730 11.012 1.00 0.64 H new ATOM 0 HA ASN A 62 0.439 -2.040 11.987 1.00 0.60 H new ATOM 0 HB2 ASN A 62 -1.213 0.071 12.247 1.00 0.71 H new ATOM 0 HB3 ASN A 62 -1.789 -0.525 10.703 1.00 0.71 H new ATOM 0 HD21 ASN A 62 -2.587 -2.582 14.154 1.00 1.54 H new ATOM 0 HD22 ASN A 62 -1.759 -1.021 14.127 1.00 1.54 H new ATOM 951 N GLU A 63 -0.036 -3.174 9.705 1.00 0.52 N ATOM 952 CA GLU A 63 -0.055 -3.788 8.378 1.00 0.49 C ATOM 953 C GLU A 63 -1.142 -3.134 7.513 1.00 0.47 C ATOM 954 O GLU A 63 -1.006 -3.009 6.297 1.00 0.47 O ATOM 955 CB GLU A 63 -0.222 -5.308 8.510 1.00 0.57 C ATOM 956 CG GLU A 63 -0.002 -6.017 7.161 1.00 0.73 C ATOM 957 CD GLU A 63 0.410 -7.487 7.290 1.00 1.96 C ATOM 958 OE1 GLU A 63 1.166 -7.806 8.233 1.00 3.15 O ATOM 959 OE2 GLU A 63 0.004 -8.280 6.408 1.00 2.68 O ATOM 0 H GLU A 63 -0.235 -3.815 10.473 1.00 0.52 H new ATOM 0 HA GLU A 63 0.894 -3.617 7.870 1.00 0.49 H new ATOM 0 HB2 GLU A 63 0.487 -5.691 9.244 1.00 0.57 H new ATOM 0 HB3 GLU A 63 -1.221 -5.535 8.883 1.00 0.57 H new ATOM 0 HG2 GLU A 63 -0.920 -5.958 6.577 1.00 0.73 H new ATOM 0 HG3 GLU A 63 0.766 -5.483 6.602 1.00 0.73 H new ATOM 966 N ALA A 64 -2.208 -2.651 8.154 1.00 0.51 N ATOM 967 CA ALA A 64 -3.263 -1.913 7.483 1.00 0.49 C ATOM 968 C ALA A 64 -2.780 -0.581 6.906 1.00 0.45 C ATOM 969 O ALA A 64 -3.246 -0.146 5.854 1.00 0.46 O ATOM 970 CB ALA A 64 -4.416 -1.719 8.463 1.00 0.52 C ATOM 0 H ALA A 64 -2.358 -2.765 9.156 1.00 0.51 H new ATOM 0 HA ALA A 64 -3.602 -2.491 6.623 1.00 0.49 H new ATOM 0 HB1 ALA A 64 -5.219 -1.166 7.975 1.00 0.52 H new ATOM 0 HB2 ALA A 64 -4.789 -2.692 8.784 1.00 0.52 H new ATOM 0 HB3 ALA A 64 -4.066 -1.161 9.331 1.00 0.52 H new ATOM 976 N GLU A 65 -1.871 0.104 7.597 1.00 0.44 N ATOM 977 CA GLU A 65 -1.340 1.362 7.096 1.00 0.38 C ATOM 978 C GLU A 65 -0.352 1.104 5.982 1.00 0.34 C ATOM 979 O GLU A 65 -0.324 1.849 5.014 1.00 0.40 O ATOM 980 CB GLU A 65 -0.646 2.153 8.192 1.00 0.44 C ATOM 981 CG GLU A 65 -1.602 2.329 9.361 1.00 0.55 C ATOM 982 CD GLU A 65 -1.272 3.607 10.107 1.00 0.88 C ATOM 983 OE1 GLU A 65 -0.280 3.572 10.869 1.00 2.28 O ATOM 984 OE2 GLU A 65 -1.970 4.610 9.836 1.00 1.73 O ATOM 0 H GLU A 65 -1.492 -0.190 8.497 1.00 0.44 H new ATOM 0 HA GLU A 65 -2.183 1.944 6.724 1.00 0.38 H new ATOM 0 HB2 GLU A 65 0.255 1.633 8.518 1.00 0.44 H new ATOM 0 HB3 GLU A 65 -0.333 3.126 7.813 1.00 0.44 H new ATOM 0 HG2 GLU A 65 -2.630 2.363 9.000 1.00 0.55 H new ATOM 0 HG3 GLU A 65 -1.529 1.475 10.034 1.00 0.55 H new ATOM 991 N PHE A 66 0.441 0.045 6.113 1.00 0.29 N ATOM 992 CA PHE A 66 1.344 -0.412 5.079 1.00 0.27 C ATOM 993 C PHE A 66 0.593 -0.612 3.764 1.00 0.25 C ATOM 994 O PHE A 66 1.000 -0.079 2.734 1.00 0.24 O ATOM 995 CB PHE A 66 2.019 -1.683 5.587 1.00 0.31 C ATOM 996 CG PHE A 66 2.733 -2.458 4.515 1.00 0.30 C ATOM 997 CD1 PHE A 66 4.006 -2.050 4.094 1.00 0.29 C ATOM 998 CD2 PHE A 66 2.133 -3.598 3.957 1.00 0.32 C ATOM 999 CE1 PHE A 66 4.671 -2.755 3.089 1.00 0.30 C ATOM 1000 CE2 PHE A 66 2.821 -4.337 2.986 1.00 0.33 C ATOM 1001 CZ PHE A 66 4.096 -3.918 2.567 1.00 0.31 C ATOM 0 H PHE A 66 0.470 -0.525 6.958 1.00 0.29 H new ATOM 0 HA PHE A 66 2.114 0.329 4.866 1.00 0.27 H new ATOM 0 HB2 PHE A 66 2.732 -1.418 6.367 1.00 0.31 H new ATOM 0 HB3 PHE A 66 1.267 -2.324 6.047 1.00 0.31 H new ATOM 0 HD1 PHE A 66 4.473 -1.189 4.548 1.00 0.29 H new ATOM 0 HD2 PHE A 66 1.147 -3.903 4.274 1.00 0.32 H new ATOM 0 HE1 PHE A 66 5.623 -2.405 2.717 1.00 0.30 H new ATOM 0 HE2 PHE A 66 2.374 -5.224 2.561 1.00 0.33 H new ATOM 0 HZ PHE A 66 4.636 -4.500 1.835 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.511 -1.358 3.789 1.00 0.29 N ATOM 1012 CA PHE A 67 -1.336 -1.574 2.611 1.00 0.28 C ATOM 1013 C PHE A 67 -1.888 -0.248 2.072 1.00 0.26 C ATOM 1014 O PHE A 67 -1.846 0.019 0.872 1.00 0.26 O ATOM 1015 CB PHE A 67 -2.459 -2.549 2.977 1.00 0.33 C ATOM 1016 CG PHE A 67 -3.397 -2.851 1.830 1.00 0.34 C ATOM 1017 CD1 PHE A 67 -3.054 -3.833 0.881 1.00 0.38 C ATOM 1018 CD2 PHE A 67 -4.610 -2.148 1.713 1.00 0.40 C ATOM 1019 CE1 PHE A 67 -3.927 -4.123 -0.181 1.00 0.42 C ATOM 1020 CE2 PHE A 67 -5.480 -2.440 0.644 1.00 0.47 C ATOM 1021 CZ PHE A 67 -5.141 -3.426 -0.299 1.00 0.46 C ATOM 0 H PHE A 67 -0.854 -1.827 4.627 1.00 0.29 H new ATOM 0 HA PHE A 67 -0.733 -2.005 1.812 1.00 0.28 H new ATOM 0 HB2 PHE A 67 -2.018 -3.481 3.330 1.00 0.33 H new ATOM 0 HB3 PHE A 67 -3.033 -2.134 3.805 1.00 0.33 H new ATOM 0 HD1 PHE A 67 -2.118 -4.364 0.970 1.00 0.38 H new ATOM 0 HD2 PHE A 67 -4.872 -1.391 2.437 1.00 0.40 H new ATOM 0 HE1 PHE A 67 -3.665 -4.880 -0.905 1.00 0.42 H new ATOM 0 HE2 PHE A 67 -6.412 -1.903 0.548 1.00 0.47 H new ATOM 0 HZ PHE A 67 -5.814 -3.648 -1.114 1.00 0.46 H new ATOM 1031 N ALA A 68 -2.422 0.596 2.952 1.00 0.27 N ATOM 1032 CA ALA A 68 -3.046 1.853 2.566 1.00 0.27 C ATOM 1033 C ALA A 68 -2.062 2.801 1.854 1.00 0.25 C ATOM 1034 O ALA A 68 -2.338 3.293 0.759 1.00 0.27 O ATOM 1035 CB ALA A 68 -3.660 2.442 3.834 1.00 0.30 C ATOM 0 H ALA A 68 -2.432 0.423 3.957 1.00 0.27 H new ATOM 0 HA ALA A 68 -3.827 1.692 1.823 1.00 0.27 H new ATOM 0 HB1 ALA A 68 -4.143 3.390 3.598 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.399 1.749 4.236 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -2.877 2.608 4.574 1.00 0.30 H new ATOM 1041 N GLU A 69 -0.892 3.040 2.449 1.00 0.26 N ATOM 1042 CA GLU A 69 0.229 3.730 1.818 1.00 0.30 C ATOM 1043 C GLU A 69 0.591 3.063 0.501 1.00 0.26 C ATOM 1044 O GLU A 69 0.847 3.752 -0.481 1.00 0.28 O ATOM 1045 CB GLU A 69 1.481 3.720 2.712 1.00 0.55 C ATOM 1046 CG GLU A 69 1.541 4.884 3.700 1.00 1.54 C ATOM 1047 CD GLU A 69 1.623 6.241 2.996 1.00 3.09 C ATOM 1048 OE1 GLU A 69 2.688 6.576 2.441 1.00 3.62 O ATOM 1049 OE2 GLU A 69 0.604 6.970 3.026 1.00 4.35 O ATOM 0 H GLU A 69 -0.695 2.751 3.407 1.00 0.26 H new ATOM 0 HA GLU A 69 -0.089 4.759 1.653 1.00 0.30 H new ATOM 0 HB2 GLU A 69 1.513 2.782 3.267 1.00 0.55 H new ATOM 0 HB3 GLU A 69 2.368 3.746 2.079 1.00 0.55 H new ATOM 0 HG2 GLU A 69 0.658 4.861 4.338 1.00 1.54 H new ATOM 0 HG3 GLU A 69 2.407 4.762 4.350 1.00 1.54 H new ATOM 1056 N ALA A 70 0.641 1.732 0.457 1.00 0.27 N ATOM 1057 CA ALA A 70 1.010 1.048 -0.768 1.00 0.29 C ATOM 1058 C ALA A 70 0.076 1.474 -1.899 1.00 0.29 C ATOM 1059 O ALA A 70 0.567 1.765 -2.981 1.00 0.33 O ATOM 1060 CB ALA A 70 1.053 -0.467 -0.570 1.00 0.32 C ATOM 0 H ALA A 70 0.433 1.119 1.246 1.00 0.27 H new ATOM 0 HA ALA A 70 2.022 1.339 -1.050 1.00 0.29 H new ATOM 0 HB1 ALA A 70 1.333 -0.949 -1.507 1.00 0.32 H new ATOM 0 HB2 ALA A 70 1.787 -0.713 0.198 1.00 0.32 H new ATOM 0 HB3 ALA A 70 0.070 -0.821 -0.259 1.00 0.32 H new ATOM 1066 N PHE A 71 -1.235 1.588 -1.656 1.00 0.28 N ATOM 1067 CA PHE A 71 -2.190 2.129 -2.627 1.00 0.30 C ATOM 1068 C PHE A 71 -1.820 3.547 -3.047 1.00 0.30 C ATOM 1069 O PHE A 71 -1.731 3.828 -4.244 1.00 0.34 O ATOM 1070 CB PHE A 71 -3.611 2.074 -2.057 1.00 0.34 C ATOM 1071 CG PHE A 71 -4.692 2.212 -3.111 1.00 0.70 C ATOM 1072 CD1 PHE A 71 -5.112 3.486 -3.541 1.00 2.56 C ATOM 1073 CD2 PHE A 71 -5.279 1.060 -3.665 1.00 1.79 C ATOM 1074 CE1 PHE A 71 -6.102 3.603 -4.534 1.00 2.99 C ATOM 1075 CE2 PHE A 71 -6.274 1.177 -4.649 1.00 1.93 C ATOM 1076 CZ PHE A 71 -6.684 2.448 -5.088 1.00 1.85 C ATOM 0 H PHE A 71 -1.664 1.306 -0.775 1.00 0.28 H new ATOM 0 HA PHE A 71 -2.151 1.509 -3.523 1.00 0.30 H new ATOM 0 HB2 PHE A 71 -3.746 1.129 -1.531 1.00 0.34 H new ATOM 0 HB3 PHE A 71 -3.729 2.869 -1.320 1.00 0.34 H new ATOM 0 HD1 PHE A 71 -4.674 4.373 -3.108 1.00 2.56 H new ATOM 0 HD2 PHE A 71 -4.963 0.082 -3.332 1.00 1.79 H new ATOM 0 HE1 PHE A 71 -6.415 4.580 -4.871 1.00 2.99 H new ATOM 0 HE2 PHE A 71 -6.725 0.290 -5.069 1.00 1.93 H new ATOM 0 HZ PHE A 71 -7.445 2.538 -5.849 1.00 1.85 H new ATOM 1086 N ARG A 72 -1.607 4.453 -2.085 1.00 0.28 N ATOM 1087 CA ARG A 72 -1.197 5.828 -2.370 1.00 0.29 C ATOM 1088 C ARG A 72 -0.051 5.837 -3.388 1.00 0.30 C ATOM 1089 O ARG A 72 -0.105 6.544 -4.395 1.00 0.41 O ATOM 1090 CB ARG A 72 -0.831 6.538 -1.055 1.00 0.31 C ATOM 1091 CG ARG A 72 -0.067 7.854 -1.253 1.00 0.44 C ATOM 1092 CD ARG A 72 0.289 8.455 0.109 1.00 0.65 C ATOM 1093 NE ARG A 72 1.517 9.263 0.050 1.00 0.76 N ATOM 1094 CZ ARG A 72 2.179 9.711 1.126 1.00 1.13 C ATOM 1095 NH1 ARG A 72 1.724 9.463 2.350 1.00 2.21 N ATOM 1096 NH2 ARG A 72 3.300 10.419 0.974 1.00 1.49 N ATOM 0 H ARG A 72 -1.714 4.252 -1.091 1.00 0.28 H new ATOM 0 HA ARG A 72 -2.021 6.381 -2.821 1.00 0.29 H new ATOM 0 HB2 ARG A 72 -1.744 6.740 -0.496 1.00 0.31 H new ATOM 0 HB3 ARG A 72 -0.226 5.866 -0.446 1.00 0.31 H new ATOM 0 HG2 ARG A 72 0.840 7.676 -1.831 1.00 0.44 H new ATOM 0 HG3 ARG A 72 -0.675 8.556 -1.823 1.00 0.44 H new ATOM 0 HD2 ARG A 72 -0.537 9.075 0.459 1.00 0.65 H new ATOM 0 HD3 ARG A 72 0.417 7.654 0.837 1.00 0.65 H new ATOM 0 HE ARG A 72 1.889 9.498 -0.870 1.00 0.76 H new ATOM 0 HH11 ARG A 72 0.865 8.928 2.476 1.00 2.21 H new ATOM 0 HH12 ARG A 72 2.234 9.808 3.163 1.00 2.21 H new ATOM 0 HH21 ARG A 72 3.654 10.620 0.039 1.00 1.49 H new ATOM 0 HH22 ARG A 72 3.803 10.760 1.793 1.00 1.49 H new ATOM 1110 N LEU A 73 0.994 5.061 -3.128 1.00 0.29 N ATOM 1111 CA LEU A 73 2.201 5.002 -3.934 1.00 0.29 C ATOM 1112 C LEU A 73 1.944 4.283 -5.251 1.00 0.33 C ATOM 1113 O LEU A 73 2.574 4.606 -6.248 1.00 0.44 O ATOM 1114 CB LEU A 73 3.304 4.320 -3.139 1.00 0.29 C ATOM 1115 CG LEU A 73 3.870 5.101 -1.924 1.00 0.27 C ATOM 1116 CD1 LEU A 73 5.251 5.718 -2.195 1.00 0.33 C ATOM 1117 CD2 LEU A 73 3.014 6.238 -1.365 1.00 0.30 C ATOM 0 H LEU A 73 1.023 4.436 -2.323 1.00 0.29 H new ATOM 0 HA LEU A 73 2.517 6.016 -4.179 1.00 0.29 H new ATOM 0 HB2 LEU A 73 2.924 3.363 -2.782 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.128 4.102 -3.818 1.00 0.29 H new ATOM 0 HG LEU A 73 3.902 4.301 -1.184 1.00 0.27 H new ATOM 0 HD11 LEU A 73 5.592 6.251 -1.307 1.00 0.33 H new ATOM 0 HD12 LEU A 73 5.961 4.928 -2.439 1.00 0.33 H new ATOM 0 HD13 LEU A 73 5.181 6.414 -3.031 1.00 0.33 H new ATOM 0 HD21 LEU A 73 3.527 6.698 -0.520 1.00 0.30 H new ATOM 0 HD22 LEU A 73 2.850 6.986 -2.141 1.00 0.30 H new ATOM 0 HD23 LEU A 73 2.054 5.842 -1.035 1.00 0.30 H new ATOM 1129 N MET A 74 1.013 3.333 -5.276 1.00 0.31 N ATOM 1130 CA MET A 74 0.676 2.558 -6.466 1.00 0.38 C ATOM 1131 C MET A 74 0.126 3.458 -7.567 1.00 0.36 C ATOM 1132 O MET A 74 0.389 3.249 -8.751 1.00 0.41 O ATOM 1133 CB MET A 74 -0.333 1.449 -6.127 1.00 0.51 C ATOM 1134 CG MET A 74 -0.035 0.183 -6.926 1.00 0.86 C ATOM 1135 SD MET A 74 -0.513 0.182 -8.677 1.00 1.86 S ATOM 1136 CE MET A 74 -2.310 0.338 -8.534 1.00 2.63 C ATOM 0 H MET A 74 0.463 3.076 -4.456 1.00 0.31 H new ATOM 0 HA MET A 74 1.591 2.093 -6.831 1.00 0.38 H new ATOM 0 HB2 MET A 74 -0.294 1.229 -5.060 1.00 0.51 H new ATOM 0 HB3 MET A 74 -1.344 1.792 -6.345 1.00 0.51 H new ATOM 0 HG2 MET A 74 1.036 -0.010 -6.867 1.00 0.86 H new ATOM 0 HG3 MET A 74 -0.537 -0.652 -6.437 1.00 0.86 H new ATOM 0 HE1 MET A 74 -2.787 -0.173 -9.370 1.00 2.63 H new ATOM 0 HE2 MET A 74 -2.641 -0.112 -7.598 1.00 2.63 H new ATOM 0 HE3 MET A 74 -2.586 1.392 -8.548 1.00 2.63 H new ATOM 1146 N HIS A 75 -0.667 4.463 -7.195 1.00 0.36 N ATOM 1147 CA HIS A 75 -1.210 5.368 -8.195 1.00 0.43 C ATOM 1148 C HIS A 75 -0.232 6.505 -8.447 1.00 0.49 C ATOM 1149 O HIS A 75 -0.017 6.800 -9.615 1.00 1.07 O ATOM 1150 CB HIS A 75 -2.627 5.850 -7.856 1.00 0.54 C ATOM 1151 CG HIS A 75 -2.692 6.871 -6.756 1.00 0.58 C ATOM 1152 ND1 HIS A 75 -2.517 8.239 -6.907 1.00 0.65 N ATOM 1153 CD2 HIS A 75 -2.869 6.590 -5.433 1.00 0.81 C ATOM 1154 CE1 HIS A 75 -2.551 8.782 -5.676 1.00 0.86 C ATOM 1155 NE2 HIS A 75 -2.777 7.803 -4.778 1.00 0.95 N ATOM 0 H HIS A 75 -0.940 4.664 -6.233 1.00 0.36 H new ATOM 0 HA HIS A 75 -1.327 4.816 -9.128 1.00 0.43 H new ATOM 0 HB2 HIS A 75 -3.078 6.273 -8.754 1.00 0.54 H new ATOM 0 HB3 HIS A 75 -3.231 4.989 -7.571 1.00 0.54 H new ATOM 0 HD1 HIS A 75 -2.387 8.739 -7.786 1.00 0.65 H new ATOM 0 HD2 HIS A 75 -3.045 5.621 -4.990 1.00 0.81 H new ATOM 0 HE1 HIS A 75 -2.419 9.829 -5.446 1.00 0.86 H new ATOM 1164 N SER A 76 0.292 7.130 -7.375 1.00 0.45 N ATOM 1165 CA SER A 76 1.145 8.327 -7.345 1.00 0.43 C ATOM 1166 C SER A 76 1.448 8.894 -8.723 1.00 0.43 C ATOM 1167 O SER A 76 2.271 8.365 -9.456 1.00 0.52 O ATOM 1168 CB SER A 76 2.436 8.053 -6.579 1.00 0.51 C ATOM 1169 OG SER A 76 2.168 8.149 -5.195 1.00 1.05 O ATOM 0 H SER A 76 0.113 6.780 -6.434 1.00 0.45 H new ATOM 0 HA SER A 76 0.572 9.092 -6.822 1.00 0.43 H new ATOM 0 HB2 SER A 76 2.817 7.061 -6.823 1.00 0.51 H new ATOM 0 HB3 SER A 76 3.206 8.770 -6.866 1.00 0.51 H new ATOM 0 HG SER A 76 1.355 7.644 -4.983 1.00 1.05 H new ATOM 1175 N THR A 77 0.780 10.002 -9.039 1.00 0.53 N ATOM 1176 CA THR A 77 0.848 10.698 -10.311 1.00 0.66 C ATOM 1177 C THR A 77 2.287 10.857 -10.788 1.00 0.63 C ATOM 1178 O THR A 77 2.579 10.660 -11.967 1.00 0.68 O ATOM 1179 CB THR A 77 0.170 12.057 -10.124 1.00 0.84 C ATOM 1180 OG1 THR A 77 0.498 12.559 -8.841 1.00 0.85 O ATOM 1181 CG2 THR A 77 -1.351 11.904 -10.192 1.00 0.97 C ATOM 0 H THR A 77 0.148 10.456 -8.380 1.00 0.53 H new ATOM 0 HA THR A 77 0.337 10.121 -11.082 1.00 0.66 H new ATOM 0 HB THR A 77 0.510 12.731 -10.910 1.00 0.84 H new ATOM 0 HG1 THR A 77 0.070 13.431 -8.712 1.00 0.85 H new ATOM 0 HG21 THR A 77 -1.821 12.878 -10.057 1.00 0.97 H new ATOM 0 HG22 THR A 77 -1.633 11.496 -11.163 1.00 0.97 H new ATOM 0 HG23 THR A 77 -1.684 11.228 -9.404 1.00 0.97 H new ATOM 1189 N ASP A 78 3.197 11.188 -9.874 1.00 0.59 N ATOM 1190 CA ASP A 78 4.605 11.078 -10.222 1.00 0.59 C ATOM 1191 C ASP A 78 4.974 9.603 -10.353 1.00 0.50 C ATOM 1192 O ASP A 78 5.196 8.902 -9.366 1.00 0.49 O ATOM 1193 CB ASP A 78 5.530 11.787 -9.233 1.00 0.71 C ATOM 1194 CG ASP A 78 6.974 11.709 -9.740 1.00 0.94 C ATOM 1195 OD1 ASP A 78 7.166 11.240 -10.888 1.00 2.11 O ATOM 1196 OD2 ASP A 78 7.880 12.100 -8.979 1.00 1.75 O ATOM 0 H ASP A 78 2.996 11.519 -8.930 1.00 0.59 H new ATOM 0 HA ASP A 78 4.749 11.587 -11.175 1.00 0.59 H new ATOM 0 HB2 ASP A 78 5.229 12.828 -9.119 1.00 0.71 H new ATOM 0 HB3 ASP A 78 5.453 11.323 -8.250 1.00 0.71 H new ATOM 1201 N HIS A 79 5.098 9.154 -11.603 1.00 0.53 N ATOM 1202 CA HIS A 79 5.591 7.831 -11.958 1.00 0.51 C ATOM 1203 C HIS A 79 6.798 7.408 -11.119 1.00 0.47 C ATOM 1204 O HIS A 79 6.930 6.231 -10.790 1.00 0.44 O ATOM 1205 CB HIS A 79 5.894 7.763 -13.461 1.00 0.61 C ATOM 1206 CG HIS A 79 7.131 8.513 -13.907 1.00 1.83 C ATOM 1207 ND1 HIS A 79 8.159 7.985 -14.668 1.00 3.11 N ATOM 1208 CD2 HIS A 79 7.443 9.816 -13.623 1.00 3.35 C ATOM 1209 CE1 HIS A 79 9.084 8.952 -14.830 1.00 4.22 C ATOM 1210 NE2 HIS A 79 8.673 10.070 -14.196 1.00 4.42 N ATOM 0 H HIS A 79 4.850 9.719 -12.415 1.00 0.53 H new ATOM 0 HA HIS A 79 4.802 7.115 -11.730 1.00 0.51 H new ATOM 0 HB2 HIS A 79 6.001 6.716 -13.746 1.00 0.61 H new ATOM 0 HB3 HIS A 79 5.035 8.155 -14.006 1.00 0.61 H new ATOM 0 HD2 HIS A 79 6.841 10.512 -13.058 1.00 3.35 H new ATOM 0 HE1 HIS A 79 10.008 8.848 -15.380 1.00 4.22 H new ATOM 0 HE2 HIS A 79 9.184 10.952 -14.148 1.00 4.42 H new ATOM 1219 N ALA A 80 7.685 8.344 -10.784 1.00 0.50 N ATOM 1220 CA ALA A 80 8.854 8.060 -9.972 1.00 0.52 C ATOM 1221 C ALA A 80 8.453 7.475 -8.622 1.00 0.47 C ATOM 1222 O ALA A 80 9.013 6.463 -8.216 1.00 0.45 O ATOM 1223 CB ALA A 80 9.656 9.334 -9.749 1.00 0.65 C ATOM 0 H ALA A 80 7.608 9.320 -11.071 1.00 0.50 H new ATOM 0 HA ALA A 80 9.463 7.329 -10.504 1.00 0.52 H new ATOM 0 HB1 ALA A 80 10.531 9.111 -9.139 1.00 0.65 H new ATOM 0 HB2 ALA A 80 9.977 9.735 -10.710 1.00 0.65 H new ATOM 0 HB3 ALA A 80 9.035 10.070 -9.238 1.00 0.65 H new ATOM 1229 N GLU A 81 7.501 8.100 -7.925 1.00 0.48 N ATOM 1230 CA GLU A 81 7.015 7.633 -6.634 1.00 0.45 C ATOM 1231 C GLU A 81 6.570 6.181 -6.713 1.00 0.38 C ATOM 1232 O GLU A 81 6.837 5.378 -5.817 1.00 0.37 O ATOM 1233 CB GLU A 81 5.919 8.564 -6.092 1.00 0.49 C ATOM 1234 CG GLU A 81 6.359 9.324 -4.835 1.00 0.65 C ATOM 1235 CD GLU A 81 7.526 10.289 -5.063 1.00 2.40 C ATOM 1236 OE1 GLU A 81 8.649 9.795 -5.309 1.00 3.85 O ATOM 1237 OE2 GLU A 81 7.314 11.510 -4.926 1.00 3.26 O ATOM 0 H GLU A 81 7.044 8.953 -8.248 1.00 0.48 H new ATOM 0 HA GLU A 81 7.836 7.668 -5.918 1.00 0.45 H new ATOM 0 HB2 GLU A 81 5.640 9.279 -6.866 1.00 0.49 H new ATOM 0 HB3 GLU A 81 5.029 7.977 -5.864 1.00 0.49 H new ATOM 0 HG2 GLU A 81 5.509 9.885 -4.446 1.00 0.65 H new ATOM 0 HG3 GLU A 81 6.643 8.603 -4.068 1.00 0.65 H new ATOM 1244 N ARG A 82 5.940 5.816 -7.824 1.00 0.34 N ATOM 1245 CA ARG A 82 5.510 4.439 -8.001 1.00 0.30 C ATOM 1246 C ARG A 82 6.724 3.530 -8.083 1.00 0.31 C ATOM 1247 O ARG A 82 6.800 2.533 -7.370 1.00 0.30 O ATOM 1248 CB ARG A 82 4.671 4.302 -9.265 1.00 0.29 C ATOM 1249 CG ARG A 82 3.416 5.166 -9.172 1.00 0.32 C ATOM 1250 CD ARG A 82 2.879 5.435 -10.570 1.00 0.37 C ATOM 1251 NE ARG A 82 1.794 4.502 -10.886 1.00 0.53 N ATOM 1252 CZ ARG A 82 1.899 3.303 -11.468 1.00 1.72 C ATOM 1253 NH1 ARG A 82 3.028 2.937 -12.076 1.00 3.11 N ATOM 1254 NH2 ARG A 82 0.873 2.457 -11.407 1.00 1.92 N ATOM 0 H ARG A 82 5.720 6.441 -8.599 1.00 0.34 H new ATOM 0 HA ARG A 82 4.899 4.148 -7.146 1.00 0.30 H new ATOM 0 HB2 ARG A 82 5.260 4.599 -10.133 1.00 0.29 H new ATOM 0 HB3 ARG A 82 4.391 3.259 -9.411 1.00 0.29 H new ATOM 0 HG2 ARG A 82 2.659 4.662 -8.571 1.00 0.32 H new ATOM 0 HG3 ARG A 82 3.646 6.107 -8.672 1.00 0.32 H new ATOM 0 HD2 ARG A 82 2.517 6.461 -10.637 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.681 5.332 -11.301 1.00 0.37 H new ATOM 0 HE ARG A 82 0.852 4.801 -10.633 1.00 0.53 H new ATOM 0 HH11 ARG A 82 3.824 3.575 -12.101 1.00 3.11 H new ATOM 0 HH12 ARG A 82 3.096 2.019 -12.516 1.00 3.11 H new ATOM 0 HH21 ARG A 82 0.018 2.726 -10.920 1.00 1.92 H new ATOM 0 HH22 ARG A 82 0.942 1.540 -11.847 1.00 1.92 H new ATOM 1268 N LEU A 83 7.679 3.862 -8.955 1.00 0.36 N ATOM 1269 CA LEU A 83 8.902 3.089 -9.079 1.00 0.39 C ATOM 1270 C LEU A 83 9.703 3.050 -7.791 1.00 0.38 C ATOM 1271 O LEU A 83 10.441 2.094 -7.587 1.00 0.39 O ATOM 1272 CB LEU A 83 9.803 3.577 -10.219 1.00 0.44 C ATOM 1273 CG LEU A 83 9.446 3.018 -11.603 1.00 0.48 C ATOM 1274 CD1 LEU A 83 8.937 1.576 -11.583 1.00 0.48 C ATOM 1275 CD2 LEU A 83 8.400 3.882 -12.308 1.00 0.51 C ATOM 0 H LEU A 83 7.622 4.663 -9.583 1.00 0.36 H new ATOM 0 HA LEU A 83 8.567 2.078 -9.312 1.00 0.39 H new ATOM 0 HB2 LEU A 83 9.758 4.665 -10.259 1.00 0.44 H new ATOM 0 HB3 LEU A 83 10.834 3.309 -9.989 1.00 0.44 H new ATOM 0 HG LEU A 83 10.389 3.034 -12.149 1.00 0.48 H new ATOM 0 HD11 LEU A 83 8.707 1.257 -12.600 1.00 0.48 H new ATOM 0 HD12 LEU A 83 9.704 0.925 -11.163 1.00 0.48 H new ATOM 0 HD13 LEU A 83 8.036 1.516 -10.972 1.00 0.48 H new ATOM 0 HD21 LEU A 83 8.173 3.454 -13.285 1.00 0.51 H new ATOM 0 HD22 LEU A 83 7.491 3.916 -11.707 1.00 0.51 H new ATOM 0 HD23 LEU A 83 8.789 4.892 -12.436 1.00 0.51 H new ATOM 1287 N LYS A 84 9.592 4.045 -6.916 1.00 0.41 N ATOM 1288 CA LYS A 84 10.284 3.975 -5.639 1.00 0.44 C ATOM 1289 C LYS A 84 9.698 2.827 -4.836 1.00 0.38 C ATOM 1290 O LYS A 84 10.452 2.059 -4.253 1.00 0.41 O ATOM 1291 CB LYS A 84 10.186 5.315 -4.912 1.00 0.55 C ATOM 1292 CG LYS A 84 11.252 6.285 -5.448 1.00 0.77 C ATOM 1293 CD LYS A 84 10.704 7.708 -5.413 1.00 0.95 C ATOM 1294 CE LYS A 84 11.752 8.768 -5.755 1.00 0.97 C ATOM 1295 NZ LYS A 84 11.182 10.123 -5.584 1.00 1.60 N ATOM 0 H LYS A 84 9.042 4.891 -7.065 1.00 0.41 H new ATOM 0 HA LYS A 84 11.347 3.781 -5.784 1.00 0.44 H new ATOM 0 HB2 LYS A 84 9.192 5.741 -5.051 1.00 0.55 H new ATOM 0 HB3 LYS A 84 10.323 5.167 -3.841 1.00 0.55 H new ATOM 0 HG2 LYS A 84 12.158 6.217 -4.845 1.00 0.77 H new ATOM 0 HG3 LYS A 84 11.527 6.014 -6.467 1.00 0.77 H new ATOM 0 HD2 LYS A 84 9.874 7.788 -6.115 1.00 0.95 H new ATOM 0 HD3 LYS A 84 10.302 7.911 -4.420 1.00 0.95 H new ATOM 0 HE2 LYS A 84 12.624 8.648 -5.112 1.00 0.97 H new ATOM 0 HE3 LYS A 84 12.092 8.636 -6.782 1.00 0.97 H new ATOM 0 HZ1 LYS A 84 11.202 10.626 -6.494 1.00 1.60 H new ATOM 0 HZ2 LYS A 84 10.199 10.047 -5.252 1.00 1.60 H new ATOM 0 HZ3 LYS A 84 11.743 10.650 -4.885 1.00 1.60 H new ATOM 1309 N VAL A 85 8.374 2.666 -4.835 1.00 0.33 N ATOM 1310 CA VAL A 85 7.781 1.475 -4.243 1.00 0.29 C ATOM 1311 C VAL A 85 8.213 0.213 -4.972 1.00 0.27 C ATOM 1312 O VAL A 85 8.814 -0.630 -4.327 1.00 0.40 O ATOM 1313 CB VAL A 85 6.263 1.607 -4.086 1.00 0.28 C ATOM 1314 CG1 VAL A 85 5.591 0.319 -3.593 1.00 0.32 C ATOM 1315 CG2 VAL A 85 6.066 2.670 -3.014 1.00 0.38 C ATOM 0 H VAL A 85 7.708 3.331 -5.229 1.00 0.33 H new ATOM 0 HA VAL A 85 8.169 1.379 -3.229 1.00 0.29 H new ATOM 0 HB VAL A 85 5.819 1.845 -5.053 1.00 0.28 H new ATOM 0 HG11 VAL A 85 4.517 0.480 -3.503 1.00 0.32 H new ATOM 0 HG12 VAL A 85 5.779 -0.485 -4.305 1.00 0.32 H new ATOM 0 HG13 VAL A 85 5.999 0.045 -2.620 1.00 0.32 H new ATOM 0 HG21 VAL A 85 5.000 2.822 -2.844 1.00 0.38 H new ATOM 0 HG22 VAL A 85 6.538 2.344 -2.087 1.00 0.38 H new ATOM 0 HG23 VAL A 85 6.518 3.606 -3.342 1.00 0.38 H new ATOM 1325 N GLN A 86 7.941 0.035 -6.270 1.00 0.26 N ATOM 1326 CA GLN A 86 8.283 -1.225 -6.941 1.00 0.28 C ATOM 1327 C GLN A 86 9.727 -1.640 -6.658 1.00 0.31 C ATOM 1328 O GLN A 86 10.002 -2.793 -6.341 1.00 0.38 O ATOM 1329 CB GLN A 86 8.086 -1.129 -8.466 1.00 0.36 C ATOM 1330 CG GLN A 86 6.679 -1.526 -8.910 1.00 0.64 C ATOM 1331 CD GLN A 86 6.675 -2.079 -10.332 1.00 1.16 C ATOM 1332 OE1 GLN A 86 6.979 -1.375 -11.284 1.00 1.94 O ATOM 1333 NE2 GLN A 86 6.341 -3.355 -10.498 1.00 1.67 N ATOM 0 H GLN A 86 7.494 0.731 -6.867 1.00 0.26 H new ATOM 0 HA GLN A 86 7.606 -1.978 -6.538 1.00 0.28 H new ATOM 0 HB2 GLN A 86 8.289 -0.108 -8.790 1.00 0.36 H new ATOM 0 HB3 GLN A 86 8.813 -1.772 -8.962 1.00 0.36 H new ATOM 0 HG2 GLN A 86 6.279 -2.275 -8.226 1.00 0.64 H new ATOM 0 HG3 GLN A 86 6.021 -0.659 -8.854 1.00 0.64 H new ATOM 0 HE21 GLN A 86 6.090 -3.926 -9.691 1.00 1.67 H new ATOM 0 HE22 GLN A 86 6.335 -3.763 -11.433 1.00 1.67 H new ATOM 1342 N LYS A 87 10.649 -0.691 -6.781 1.00 0.32 N ATOM 1343 CA LYS A 87 12.060 -0.902 -6.527 1.00 0.39 C ATOM 1344 C LYS A 87 12.285 -1.342 -5.083 1.00 0.39 C ATOM 1345 O LYS A 87 12.950 -2.344 -4.841 1.00 0.45 O ATOM 1346 CB LYS A 87 12.809 0.392 -6.868 1.00 0.51 C ATOM 1347 CG LYS A 87 14.308 0.206 -6.635 1.00 0.82 C ATOM 1348 CD LYS A 87 15.107 1.414 -7.130 1.00 0.85 C ATOM 1349 CE LYS A 87 16.323 0.903 -7.907 1.00 1.98 C ATOM 1350 NZ LYS A 87 17.187 2.008 -8.370 1.00 2.36 N ATOM 0 H LYS A 87 10.427 0.263 -7.066 1.00 0.32 H new ATOM 0 HA LYS A 87 12.447 -1.705 -7.155 1.00 0.39 H new ATOM 0 HB2 LYS A 87 12.625 0.665 -7.907 1.00 0.51 H new ATOM 0 HB3 LYS A 87 12.436 1.211 -6.253 1.00 0.51 H new ATOM 0 HG2 LYS A 87 14.496 0.055 -5.572 1.00 0.82 H new ATOM 0 HG3 LYS A 87 14.649 -0.692 -7.150 1.00 0.82 H new ATOM 0 HD2 LYS A 87 14.487 2.044 -7.768 1.00 0.85 H new ATOM 0 HD3 LYS A 87 15.426 2.029 -6.288 1.00 0.85 H new ATOM 0 HE2 LYS A 87 16.902 0.231 -7.274 1.00 1.98 H new ATOM 0 HE3 LYS A 87 15.987 0.321 -8.765 1.00 1.98 H new ATOM 0 HZ1 LYS A 87 17.998 1.619 -8.891 1.00 2.36 H new ATOM 0 HZ2 LYS A 87 16.642 2.636 -8.995 1.00 2.36 H new ATOM 0 HZ3 LYS A 87 17.529 2.548 -7.550 1.00 2.36 H new ATOM 1364 N ASN A 88 11.751 -0.589 -4.125 1.00 0.37 N ATOM 1365 CA ASN A 88 11.978 -0.822 -2.704 1.00 0.40 C ATOM 1366 C ASN A 88 11.017 -1.878 -2.147 1.00 0.56 C ATOM 1367 O ASN A 88 10.986 -2.091 -0.938 1.00 1.07 O ATOM 1368 CB ASN A 88 11.814 0.492 -1.921 1.00 0.48 C ATOM 1369 CG ASN A 88 12.844 1.557 -2.288 1.00 0.52 C ATOM 1370 OD1 ASN A 88 13.619 1.420 -3.231 1.00 0.92 O ATOM 1371 ND2 ASN A 88 12.879 2.650 -1.538 1.00 0.92 N ATOM 0 H ASN A 88 11.143 0.207 -4.316 1.00 0.37 H new ATOM 0 HA ASN A 88 12.996 -1.194 -2.587 1.00 0.40 H new ATOM 0 HB2 ASN A 88 10.815 0.889 -2.100 1.00 0.48 H new ATOM 0 HB3 ASN A 88 11.887 0.281 -0.854 1.00 0.48 H new ATOM 0 HD21 ASN A 88 13.554 3.387 -1.742 1.00 0.92 H new ATOM 0 HD22 ASN A 88 12.231 2.754 -0.757 1.00 0.92 H new ATOM 1378 N ALA A 89 10.209 -2.508 -3.003 1.00 0.29 N ATOM 1379 CA ALA A 89 9.212 -3.494 -2.642 1.00 0.30 C ATOM 1380 C ALA A 89 8.781 -4.245 -3.900 1.00 0.36 C ATOM 1381 O ALA A 89 7.695 -3.991 -4.434 1.00 0.38 O ATOM 1382 CB ALA A 89 8.003 -2.789 -2.033 1.00 0.29 C ATOM 0 H ALA A 89 10.240 -2.331 -4.007 1.00 0.29 H new ATOM 0 HA ALA A 89 9.627 -4.194 -1.917 1.00 0.30 H new ATOM 0 HB1 ALA A 89 7.250 -3.528 -1.760 1.00 0.29 H new ATOM 0 HB2 ALA A 89 8.312 -2.240 -1.143 1.00 0.29 H new ATOM 0 HB3 ALA A 89 7.582 -2.094 -2.760 1.00 0.29 H new ATOM 1388 N PRO A 90 9.596 -5.197 -4.373 1.00 0.51 N ATOM 1389 CA PRO A 90 9.371 -5.926 -5.617 1.00 0.68 C ATOM 1390 C PRO A 90 8.355 -7.067 -5.430 1.00 0.86 C ATOM 1391 O PRO A 90 8.587 -8.197 -5.847 1.00 1.81 O ATOM 1392 CB PRO A 90 10.768 -6.423 -6.007 1.00 0.81 C ATOM 1393 CG PRO A 90 11.443 -6.659 -4.656 1.00 0.79 C ATOM 1394 CD PRO A 90 10.903 -5.504 -3.816 1.00 0.62 C ATOM 0 HA PRO A 90 8.930 -5.310 -6.400 1.00 0.68 H new ATOM 0 HB2 PRO A 90 10.720 -7.337 -6.598 1.00 0.81 H new ATOM 0 HB3 PRO A 90 11.306 -5.686 -6.603 1.00 0.81 H new ATOM 0 HG2 PRO A 90 11.178 -7.628 -4.233 1.00 0.79 H new ATOM 0 HG3 PRO A 90 12.530 -6.632 -4.734 1.00 0.79 H new ATOM 0 HD2 PRO A 90 10.826 -5.785 -2.766 1.00 0.62 H new ATOM 0 HD3 PRO A 90 11.564 -4.639 -3.867 1.00 0.62 H new ATOM 1402 N LYS A 91 7.224 -6.776 -4.783 1.00 0.40 N ATOM 1403 CA LYS A 91 6.160 -7.708 -4.440 1.00 0.39 C ATOM 1404 C LYS A 91 4.937 -6.934 -3.952 1.00 0.36 C ATOM 1405 O LYS A 91 3.853 -7.127 -4.488 1.00 0.44 O ATOM 1406 CB LYS A 91 6.667 -8.743 -3.423 1.00 0.44 C ATOM 1407 CG LYS A 91 7.457 -8.133 -2.252 1.00 1.08 C ATOM 1408 CD LYS A 91 8.485 -9.109 -1.672 1.00 1.16 C ATOM 1409 CE LYS A 91 7.931 -9.807 -0.422 1.00 1.95 C ATOM 1410 NZ LYS A 91 8.988 -10.327 0.468 1.00 2.44 N ATOM 0 H LYS A 91 7.020 -5.827 -4.469 1.00 0.40 H new ATOM 0 HA LYS A 91 5.852 -8.269 -5.322 1.00 0.39 H new ATOM 0 HB2 LYS A 91 5.815 -9.294 -3.025 1.00 0.44 H new ATOM 0 HB3 LYS A 91 7.301 -9.464 -3.939 1.00 0.44 H new ATOM 0 HG2 LYS A 91 7.967 -7.231 -2.591 1.00 1.08 H new ATOM 0 HG3 LYS A 91 6.763 -7.831 -1.467 1.00 1.08 H new ATOM 0 HD2 LYS A 91 8.749 -9.854 -2.423 1.00 1.16 H new ATOM 0 HD3 LYS A 91 9.400 -8.573 -1.419 1.00 1.16 H new ATOM 0 HE2 LYS A 91 7.310 -9.105 0.134 1.00 1.95 H new ATOM 0 HE3 LYS A 91 7.285 -10.630 -0.729 1.00 1.95 H new ATOM 0 HZ1 LYS A 91 8.559 -10.916 1.210 1.00 2.44 H new ATOM 0 HZ2 LYS A 91 9.657 -10.900 -0.085 1.00 2.44 H new ATOM 0 HZ3 LYS A 91 9.494 -9.532 0.907 1.00 2.44 H new ATOM 1424 N THR A 92 5.089 -6.017 -2.991 1.00 0.30 N ATOM 1425 CA THR A 92 3.981 -5.223 -2.458 1.00 0.27 C ATOM 1426 C THR A 92 3.207 -4.517 -3.564 1.00 0.30 C ATOM 1427 O THR A 92 1.981 -4.538 -3.588 1.00 0.32 O ATOM 1428 CB THR A 92 4.530 -4.186 -1.479 1.00 0.22 C ATOM 1429 OG1 THR A 92 5.534 -4.801 -0.715 1.00 0.25 O ATOM 1430 CG2 THR A 92 3.466 -3.638 -0.532 1.00 0.24 C ATOM 0 H THR A 92 5.989 -5.805 -2.560 1.00 0.30 H new ATOM 0 HA THR A 92 3.294 -5.900 -1.950 1.00 0.27 H new ATOM 0 HB THR A 92 4.908 -3.345 -2.061 1.00 0.22 H new ATOM 0 HG1 THR A 92 5.184 -5.014 0.175 1.00 0.25 H new ATOM 0 HG21 THR A 92 3.917 -2.907 0.138 1.00 0.24 H new ATOM 0 HG22 THR A 92 2.675 -3.161 -1.111 1.00 0.24 H new ATOM 0 HG23 THR A 92 3.044 -4.455 0.054 1.00 0.24 H new ATOM 1438 N PHE A 93 3.916 -3.895 -4.504 1.00 0.31 N ATOM 1439 CA PHE A 93 3.251 -3.225 -5.611 1.00 0.36 C ATOM 1440 C PHE A 93 2.429 -4.221 -6.402 1.00 0.38 C ATOM 1441 O PHE A 93 1.268 -3.983 -6.727 1.00 0.40 O ATOM 1442 CB PHE A 93 4.307 -2.611 -6.521 1.00 0.42 C ATOM 1443 CG PHE A 93 3.806 -1.472 -7.379 1.00 0.61 C ATOM 1444 CD1 PHE A 93 3.089 -1.733 -8.562 1.00 1.83 C ATOM 1445 CD2 PHE A 93 4.085 -0.144 -7.011 1.00 2.32 C ATOM 1446 CE1 PHE A 93 2.655 -0.667 -9.368 1.00 1.82 C ATOM 1447 CE2 PHE A 93 3.659 0.919 -7.818 1.00 2.49 C ATOM 1448 CZ PHE A 93 2.937 0.658 -8.992 1.00 1.06 C ATOM 0 H PHE A 93 4.935 -3.843 -4.520 1.00 0.31 H new ATOM 0 HA PHE A 93 2.592 -2.449 -5.222 1.00 0.36 H new ATOM 0 HB2 PHE A 93 5.133 -2.252 -5.908 1.00 0.42 H new ATOM 0 HB3 PHE A 93 4.707 -3.390 -7.170 1.00 0.42 H new ATOM 0 HD1 PHE A 93 2.873 -2.751 -8.850 1.00 1.83 H new ATOM 0 HD2 PHE A 93 4.631 0.058 -6.101 1.00 2.32 H new ATOM 0 HE1 PHE A 93 2.105 -0.865 -10.276 1.00 1.82 H new ATOM 0 HE2 PHE A 93 3.886 1.937 -7.537 1.00 2.49 H new ATOM 0 HZ PHE A 93 2.597 1.477 -9.609 1.00 1.06 H new ATOM 1458 N GLN A 94 3.063 -5.350 -6.705 1.00 0.40 N ATOM 1459 CA GLN A 94 2.431 -6.418 -7.440 1.00 0.45 C ATOM 1460 C GLN A 94 1.175 -6.899 -6.711 1.00 0.41 C ATOM 1461 O GLN A 94 0.241 -7.350 -7.357 1.00 0.46 O ATOM 1462 CB GLN A 94 3.419 -7.574 -7.669 1.00 0.52 C ATOM 1463 CG GLN A 94 3.517 -7.908 -9.162 1.00 1.34 C ATOM 1464 CD GLN A 94 4.397 -9.130 -9.412 1.00 1.40 C ATOM 1465 OE1 GLN A 94 5.221 -9.499 -8.586 1.00 1.32 O ATOM 1466 NE2 GLN A 94 4.242 -9.779 -10.558 1.00 1.93 N ATOM 0 H GLN A 94 4.030 -5.541 -6.443 1.00 0.40 H new ATOM 0 HA GLN A 94 2.128 -6.038 -8.416 1.00 0.45 H new ATOM 0 HB2 GLN A 94 4.402 -7.301 -7.286 1.00 0.52 H new ATOM 0 HB3 GLN A 94 3.094 -8.454 -7.114 1.00 0.52 H new ATOM 0 HG2 GLN A 94 2.519 -8.091 -9.560 1.00 1.34 H new ATOM 0 HG3 GLN A 94 3.923 -7.051 -9.700 1.00 1.34 H new ATOM 0 HE21 GLN A 94 3.551 -9.459 -11.236 1.00 1.93 H new ATOM 0 HE22 GLN A 94 4.814 -10.599 -10.761 1.00 1.93 H new ATOM 1475 N PHE A 95 1.152 -6.805 -5.380 1.00 0.39 N ATOM 1476 CA PHE A 95 0.076 -7.297 -4.533 1.00 0.42 C ATOM 1477 C PHE A 95 -1.207 -6.525 -4.822 1.00 0.44 C ATOM 1478 O PHE A 95 -2.231 -7.110 -5.167 1.00 0.52 O ATOM 1479 CB PHE A 95 0.503 -7.151 -3.065 1.00 0.45 C ATOM 1480 CG PHE A 95 -0.293 -7.957 -2.071 1.00 0.57 C ATOM 1481 CD1 PHE A 95 -1.658 -7.689 -1.856 1.00 0.62 C ATOM 1482 CD2 PHE A 95 0.362 -8.929 -1.299 1.00 0.79 C ATOM 1483 CE1 PHE A 95 -2.376 -8.430 -0.904 1.00 0.78 C ATOM 1484 CE2 PHE A 95 -0.342 -9.633 -0.312 1.00 0.96 C ATOM 1485 CZ PHE A 95 -1.718 -9.410 -0.140 1.00 0.92 C ATOM 0 H PHE A 95 1.907 -6.370 -4.850 1.00 0.39 H new ATOM 0 HA PHE A 95 -0.121 -8.349 -4.739 1.00 0.42 H new ATOM 0 HB2 PHE A 95 1.552 -7.437 -2.980 1.00 0.45 H new ATOM 0 HB3 PHE A 95 0.436 -6.099 -2.789 1.00 0.45 H new ATOM 0 HD1 PHE A 95 -2.153 -6.914 -2.423 1.00 0.62 H new ATOM 0 HD2 PHE A 95 1.409 -9.135 -1.465 1.00 0.79 H new ATOM 0 HE1 PHE A 95 -3.431 -8.248 -0.759 1.00 0.78 H new ATOM 0 HE2 PHE A 95 0.173 -10.346 0.315 1.00 0.96 H new ATOM 0 HZ PHE A 95 -2.272 -9.993 0.581 1.00 0.92 H new ATOM 1495 N ILE A 96 -1.161 -5.200 -4.675 1.00 0.43 N ATOM 1496 CA ILE A 96 -2.296 -4.346 -5.001 1.00 0.53 C ATOM 1497 C ILE A 96 -2.647 -4.555 -6.471 1.00 0.56 C ATOM 1498 O ILE A 96 -3.820 -4.643 -6.818 1.00 0.70 O ATOM 1499 CB ILE A 96 -1.976 -2.873 -4.685 1.00 0.58 C ATOM 1500 CG1 ILE A 96 -1.966 -2.605 -3.168 1.00 0.78 C ATOM 1501 CG2 ILE A 96 -3.026 -1.920 -5.254 1.00 0.66 C ATOM 1502 CD1 ILE A 96 -0.626 -2.922 -2.526 1.00 0.71 C ATOM 0 H ILE A 96 -0.344 -4.696 -4.330 1.00 0.43 H new ATOM 0 HA ILE A 96 -3.159 -4.612 -4.391 1.00 0.53 H new ATOM 0 HB ILE A 96 -0.998 -2.698 -5.133 1.00 0.58 H new ATOM 0 HG12 ILE A 96 -2.213 -1.559 -2.986 1.00 0.78 H new ATOM 0 HG13 ILE A 96 -2.743 -3.203 -2.692 1.00 0.78 H new ATOM 0 HG21 ILE A 96 -2.758 -0.893 -5.006 1.00 0.66 H new ATOM 0 HG22 ILE A 96 -3.070 -2.032 -6.337 1.00 0.66 H new ATOM 0 HG23 ILE A 96 -4.000 -2.154 -4.825 1.00 0.66 H new ATOM 0 HD11 ILE A 96 -0.677 -2.715 -1.457 1.00 0.71 H new ATOM 0 HD12 ILE A 96 -0.388 -3.974 -2.681 1.00 0.71 H new ATOM 0 HD13 ILE A 96 0.150 -2.305 -2.979 1.00 0.71 H new ATOM 1514 N ASN A 97 -1.635 -4.639 -7.337 1.00 0.48 N ATOM 1515 CA ASN A 97 -1.873 -4.827 -8.760 1.00 0.55 C ATOM 1516 C ASN A 97 -2.645 -6.126 -9.038 1.00 0.63 C ATOM 1517 O ASN A 97 -3.404 -6.196 -10.000 1.00 0.76 O ATOM 1518 CB ASN A 97 -0.545 -4.791 -9.523 1.00 0.53 C ATOM 1519 CG ASN A 97 -0.766 -4.365 -10.966 1.00 0.72 C ATOM 1520 OD1 ASN A 97 -1.074 -3.208 -11.228 1.00 1.24 O ATOM 1521 ND2 ASN A 97 -0.581 -5.257 -11.928 1.00 1.42 N ATOM 0 H ASN A 97 -0.651 -4.580 -7.075 1.00 0.48 H new ATOM 0 HA ASN A 97 -2.498 -4.007 -9.114 1.00 0.55 H new ATOM 0 HB2 ASN A 97 0.142 -4.099 -9.035 1.00 0.53 H new ATOM 0 HB3 ASN A 97 -0.078 -5.775 -9.497 1.00 0.53 H new ATOM 0 HD21 ASN A 97 -0.695 -4.985 -12.904 1.00 1.42 H new ATOM 0 HD22 ASN A 97 -0.325 -6.216 -11.692 1.00 1.42 H new ATOM 1528 N ASP A 98 -2.442 -7.151 -8.202 1.00 0.60 N ATOM 1529 CA ASP A 98 -3.135 -8.436 -8.231 1.00 0.72 C ATOM 1530 C ASP A 98 -4.604 -8.211 -7.887 1.00 0.79 C ATOM 1531 O ASP A 98 -5.508 -8.643 -8.601 1.00 0.90 O ATOM 1532 CB ASP A 98 -2.511 -9.383 -7.182 1.00 0.73 C ATOM 1533 CG ASP A 98 -2.391 -10.841 -7.616 1.00 1.06 C ATOM 1534 OD1 ASP A 98 -2.237 -11.093 -8.828 1.00 1.61 O ATOM 1535 OD2 ASP A 98 -2.393 -11.701 -6.700 1.00 2.31 O ATOM 0 H ASP A 98 -1.754 -7.100 -7.450 1.00 0.60 H new ATOM 0 HA ASP A 98 -3.044 -8.880 -9.222 1.00 0.72 H new ATOM 0 HB2 ASP A 98 -1.518 -9.013 -6.927 1.00 0.73 H new ATOM 0 HB3 ASP A 98 -3.111 -9.339 -6.273 1.00 0.73 H new