USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 THR OG1 : rot -24:sc= 0.808 USER MOD Set 2.1: A 11 MET CE :methyl -118:sc= -17.9! (180deg=-18.2!) USER MOD Set 2.2: A 31 TYR OH : rot 15:sc= -3.77! USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -4.02! (180deg=-4.86!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.283 K(o=-0.28,f=-1.1) USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= -0.273 (180deg=-1.98!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0199 K(o=-0.02,f=-1.5!) USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -129:sc= -0.512 (180deg=-1.77!) USER MOD Single : A 41 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.57) USER MOD Single : A 45 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.27) USER MOD Single : A 49 GLN : amide:sc= -0.362 K(o=-0.36,f=-2.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.511 -6.429 -7.305 1.00 0.00 N ATOM 45 CA GLU A 5 2.571 -5.741 -8.033 1.00 0.00 C ATOM 46 C GLU A 5 2.038 -4.474 -8.694 1.00 0.00 C ATOM 47 O GLU A 5 2.681 -3.424 -8.655 1.00 0.00 O ATOM 48 CB GLU A 5 3.176 -6.666 -9.090 1.00 0.00 C ATOM 49 CG GLU A 5 2.146 -7.283 -10.021 1.00 0.00 C ATOM 50 CD GLU A 5 2.776 -8.144 -11.099 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.304 -9.283 -11.300 1.00 0.00 O ATOM 52 OE2 GLU A 5 3.741 -7.679 -11.741 1.00 0.00 O ATOM 0 HA GLU A 5 3.347 -5.461 -7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.898 -6.104 -9.682 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.726 -7.464 -8.591 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.451 -7.888 -9.438 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.563 -6.490 -10.489 1.00 0.00 H new ATOM 59 N ASP A 6 0.857 -4.578 -9.294 1.00 0.00 N ATOM 60 CA ASP A 6 0.235 -3.439 -9.957 1.00 0.00 C ATOM 61 C ASP A 6 -0.096 -2.347 -8.947 1.00 0.00 C ATOM 62 O ASP A 6 -0.006 -1.157 -9.250 1.00 0.00 O ATOM 63 CB ASP A 6 -1.034 -3.878 -10.689 1.00 0.00 C ATOM 64 CG ASP A 6 -1.485 -2.864 -11.723 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.430 -3.182 -12.929 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.893 -1.752 -11.326 1.00 0.00 O ATOM 0 H ASP A 6 0.312 -5.439 -9.335 1.00 0.00 H new ATOM 0 HA ASP A 6 0.941 -3.038 -10.684 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.856 -4.836 -11.177 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.833 -4.034 -9.964 1.00 0.00 H new ATOM 71 N ILE A 7 -0.476 -2.762 -7.742 1.00 0.00 N ATOM 72 CA ILE A 7 -0.816 -1.822 -6.683 1.00 0.00 C ATOM 73 C ILE A 7 0.419 -1.055 -6.221 1.00 0.00 C ATOM 74 O ILE A 7 0.370 0.158 -6.020 1.00 0.00 O ATOM 75 CB ILE A 7 -1.446 -2.544 -5.474 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.665 -3.356 -5.918 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.833 -1.544 -4.393 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.040 -4.459 -4.954 1.00 0.00 C ATOM 0 H ILE A 7 -0.556 -3.744 -7.476 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.543 -1.122 -7.095 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.707 -3.228 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.515 -2.684 -6.037 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.464 -3.792 -6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.275 -2.073 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.945 -1.007 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.556 -0.835 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.912 -4.992 -5.333 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.206 -5.153 -4.853 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.273 -4.028 -3.980 1.00 0.00 H new ATOM 90 N LYS A 8 1.527 -1.771 -6.061 1.00 0.00 N ATOM 91 CA LYS A 8 2.776 -1.156 -5.627 1.00 0.00 C ATOM 92 C LYS A 8 3.286 -0.174 -6.676 1.00 0.00 C ATOM 93 O LYS A 8 3.672 0.950 -6.355 1.00 0.00 O ATOM 94 CB LYS A 8 3.833 -2.229 -5.359 1.00 0.00 C ATOM 95 CG LYS A 8 3.776 -2.802 -3.951 1.00 0.00 C ATOM 96 CD LYS A 8 3.707 -4.321 -3.966 1.00 0.00 C ATOM 97 CE LYS A 8 4.582 -4.931 -2.882 1.00 0.00 C ATOM 98 NZ LYS A 8 4.007 -4.727 -1.524 1.00 0.00 N ATOM 0 H LYS A 8 1.586 -2.776 -6.225 1.00 0.00 H new ATOM 0 HA LYS A 8 2.583 -0.610 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.707 -3.039 -6.077 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.822 -1.803 -5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.656 -2.483 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.905 -2.403 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.675 -4.640 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.024 -4.691 -4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.701 -5.998 -3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.576 -4.487 -2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.734 -4.922 -0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.682 -3.744 -1.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.203 -5.372 -1.387 1.00 0.00 H new ATOM 112 N ALA A 9 3.281 -0.606 -7.933 1.00 0.00 N ATOM 113 CA ALA A 9 3.741 0.233 -9.031 1.00 0.00 C ATOM 114 C ALA A 9 2.846 1.455 -9.200 1.00 0.00 C ATOM 115 O ALA A 9 3.325 2.554 -9.482 1.00 0.00 O ATOM 116 CB ALA A 9 3.791 -0.569 -10.323 1.00 0.00 C ATOM 0 H ALA A 9 2.963 -1.533 -8.215 1.00 0.00 H new ATOM 0 HA ALA A 9 4.746 0.581 -8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.136 0.071 -11.135 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.477 -1.407 -10.204 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.795 -0.946 -10.556 1.00 0.00 H new ATOM 122 N LYS A 10 1.542 1.259 -9.026 1.00 0.00 N ATOM 123 CA LYS A 10 0.583 2.349 -9.159 1.00 0.00 C ATOM 124 C LYS A 10 0.799 3.397 -8.073 1.00 0.00 C ATOM 125 O LYS A 10 0.846 4.597 -8.354 1.00 0.00 O ATOM 126 CB LYS A 10 -0.847 1.810 -9.088 1.00 0.00 C ATOM 127 CG LYS A 10 -1.897 2.810 -9.546 1.00 0.00 C ATOM 128 CD LYS A 10 -2.932 2.158 -10.450 1.00 0.00 C ATOM 129 CE LYS A 10 -3.682 3.192 -11.274 1.00 0.00 C ATOM 130 NZ LYS A 10 -2.925 3.584 -12.495 1.00 0.00 N ATOM 0 H LYS A 10 1.127 0.357 -8.793 1.00 0.00 H new ATOM 0 HA LYS A 10 0.737 2.820 -10.130 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.919 0.913 -9.703 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.064 1.512 -8.062 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.393 3.242 -8.677 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.413 3.629 -10.077 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.440 1.448 -11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.639 1.591 -9.845 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.654 2.791 -11.562 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.870 4.076 -10.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.470 4.290 -13.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.008 3.990 -12.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.768 2.746 -13.090 1.00 0.00 H new ATOM 144 N MET A 11 0.938 2.940 -6.833 1.00 0.00 N ATOM 145 CA MET A 11 1.156 3.843 -5.711 1.00 0.00 C ATOM 146 C MET A 11 2.471 4.594 -5.884 1.00 0.00 C ATOM 147 O MET A 11 2.550 5.796 -5.633 1.00 0.00 O ATOM 148 CB MET A 11 1.158 3.065 -4.394 1.00 0.00 C ATOM 149 CG MET A 11 -0.123 2.283 -4.148 1.00 0.00 C ATOM 150 SD MET A 11 0.152 0.781 -3.188 1.00 0.00 S ATOM 151 CE MET A 11 -1.163 0.901 -1.978 1.00 0.00 C ATOM 0 H MET A 11 0.904 1.952 -6.581 1.00 0.00 H new ATOM 0 HA MET A 11 0.342 4.567 -5.685 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.002 2.375 -4.390 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.313 3.762 -3.570 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.837 2.919 -3.624 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.573 2.020 -5.105 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.733 0.966 -0.979 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.759 1.792 -2.176 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.799 0.018 -2.043 1.00 0.00 H new ATOM 161 N GLN A 12 3.499 3.880 -6.333 1.00 0.00 N ATOM 162 CA GLN A 12 4.805 4.484 -6.556 1.00 0.00 C ATOM 163 C GLN A 12 4.715 5.535 -7.656 1.00 0.00 C ATOM 164 O GLN A 12 5.340 6.593 -7.572 1.00 0.00 O ATOM 165 CB GLN A 12 5.833 3.413 -6.931 1.00 0.00 C ATOM 166 CG GLN A 12 7.108 3.478 -6.106 1.00 0.00 C ATOM 167 CD GLN A 12 7.725 4.863 -6.091 1.00 0.00 C ATOM 168 OE1 GLN A 12 7.364 5.707 -5.271 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.662 5.103 -7.001 1.00 0.00 N ATOM 0 H GLN A 12 3.451 2.884 -6.549 1.00 0.00 H new ATOM 0 HA GLN A 12 5.128 4.966 -5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.381 2.429 -6.809 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.087 3.518 -7.986 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.890 3.171 -5.083 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.831 2.767 -6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.930 4.373 -7.662 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.113 6.017 -7.039 1.00 0.00 H new ATOM 299 N PRO A 22 0.746 6.874 3.792 1.00 0.00 N ATOM 300 CA PRO A 22 0.648 6.982 5.252 1.00 0.00 C ATOM 301 C PRO A 22 1.802 6.281 5.958 1.00 0.00 C ATOM 302 O PRO A 22 2.165 5.159 5.606 1.00 0.00 O ATOM 303 CB PRO A 22 -0.674 6.283 5.574 1.00 0.00 C ATOM 304 CG PRO A 22 -1.477 6.397 4.327 1.00 0.00 C ATOM 305 CD PRO A 22 -0.489 6.331 3.196 1.00 0.00 C ATOM 0 HA PRO A 22 0.690 8.018 5.588 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.514 5.240 5.847 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.179 6.759 6.415 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.206 5.590 4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.034 7.333 4.305 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.350 5.309 2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.817 6.922 2.341 1.00 0.00 H new ATOM 313 N LYS A 23 2.372 6.942 6.959 1.00 0.00 N ATOM 314 CA LYS A 23 3.483 6.367 7.713 1.00 0.00 C ATOM 315 C LYS A 23 2.980 5.504 8.870 1.00 0.00 C ATOM 316 O LYS A 23 3.762 4.806 9.516 1.00 0.00 O ATOM 317 CB LYS A 23 4.428 7.460 8.236 1.00 0.00 C ATOM 318 CG LYS A 23 3.739 8.756 8.643 1.00 0.00 C ATOM 319 CD LYS A 23 2.856 8.563 9.866 1.00 0.00 C ATOM 320 CE LYS A 23 1.389 8.808 9.545 1.00 0.00 C ATOM 321 NZ LYS A 23 1.182 10.107 8.849 1.00 0.00 N ATOM 0 H LYS A 23 2.086 7.871 7.267 1.00 0.00 H new ATOM 0 HA LYS A 23 4.043 5.730 7.028 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.973 7.069 9.095 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.165 7.683 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.490 9.517 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.136 9.124 7.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.981 7.550 10.249 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.174 9.243 10.656 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.014 7.998 8.920 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.808 8.794 10.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.303 10.547 9.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.984 10.738 9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.113 9.945 7.824 1.00 0.00 H new ATOM 335 N VAL A 24 1.672 5.540 9.118 1.00 0.00 N ATOM 336 CA VAL A 24 1.077 4.744 10.184 1.00 0.00 C ATOM 337 C VAL A 24 0.462 3.473 9.610 1.00 0.00 C ATOM 338 O VAL A 24 -0.385 3.533 8.723 1.00 0.00 O ATOM 339 CB VAL A 24 -0.007 5.535 10.954 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.792 4.622 11.888 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.620 6.680 11.734 1.00 0.00 C ATOM 0 H VAL A 24 1.008 6.111 8.596 1.00 0.00 H new ATOM 0 HA VAL A 24 1.874 4.488 10.883 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.702 5.950 10.224 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.547 5.204 12.416 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.279 3.839 11.307 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.112 4.169 12.610 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.158 7.225 12.269 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.341 6.282 12.448 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.127 7.355 11.045 1.00 0.00 H new ATOM 351 N GLU A 25 0.907 2.326 10.113 1.00 0.00 N ATOM 352 CA GLU A 25 0.414 1.028 9.643 1.00 0.00 C ATOM 353 C GLU A 25 -1.100 1.040 9.419 1.00 0.00 C ATOM 354 O GLU A 25 -1.585 0.547 8.402 1.00 0.00 O ATOM 355 CB GLU A 25 0.774 -0.098 10.629 1.00 0.00 C ATOM 356 CG GLU A 25 1.844 0.265 11.649 1.00 0.00 C ATOM 357 CD GLU A 25 2.352 -0.941 12.416 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.212 -2.072 11.904 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.890 -0.754 13.527 1.00 0.00 O ATOM 0 H GLU A 25 1.611 2.265 10.849 1.00 0.00 H new ATOM 0 HA GLU A 25 0.905 0.838 8.688 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.129 -0.398 11.161 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.112 -0.965 10.061 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.679 0.745 11.139 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.439 0.993 12.351 1.00 0.00 H new ATOM 366 N ALA A 26 -1.843 1.588 10.375 1.00 0.00 N ATOM 367 CA ALA A 26 -3.300 1.635 10.270 1.00 0.00 C ATOM 368 C ALA A 26 -3.764 2.561 9.148 1.00 0.00 C ATOM 369 O ALA A 26 -4.731 2.257 8.444 1.00 0.00 O ATOM 370 CB ALA A 26 -3.902 2.076 11.595 1.00 0.00 C ATOM 0 H ALA A 26 -1.465 2.004 11.226 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.646 0.630 10.028 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.988 2.108 11.508 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.621 1.369 12.376 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.529 3.067 11.852 1.00 0.00 H new ATOM 376 N LYS A 27 -3.074 3.682 8.971 1.00 0.00 N ATOM 377 CA LYS A 27 -3.435 4.629 7.923 1.00 0.00 C ATOM 378 C LYS A 27 -3.049 4.076 6.559 1.00 0.00 C ATOM 379 O LYS A 27 -3.751 4.281 5.566 1.00 0.00 O ATOM 380 CB LYS A 27 -2.749 5.976 8.159 1.00 0.00 C ATOM 381 CG LYS A 27 -3.253 6.707 9.392 1.00 0.00 C ATOM 382 CD LYS A 27 -3.237 8.215 9.192 1.00 0.00 C ATOM 383 CE LYS A 27 -1.927 8.829 9.664 1.00 0.00 C ATOM 384 NZ LYS A 27 -2.138 9.810 10.764 1.00 0.00 N ATOM 0 H LYS A 27 -2.269 3.956 9.534 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.514 4.780 7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.675 5.816 8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.899 6.609 7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.267 6.380 9.621 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.633 6.446 10.250 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.388 8.444 8.137 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.067 8.664 9.737 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.258 8.039 10.005 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.435 9.323 8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.222 10.205 11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.756 10.578 10.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.584 9.333 11.574 1.00 0.00 H new ATOM 398 N PHE A 28 -1.940 3.350 6.526 1.00 0.00 N ATOM 399 CA PHE A 28 -1.466 2.743 5.297 1.00 0.00 C ATOM 400 C PHE A 28 -2.407 1.622 4.883 1.00 0.00 C ATOM 401 O PHE A 28 -2.842 1.550 3.735 1.00 0.00 O ATOM 402 CB PHE A 28 -0.046 2.205 5.481 1.00 0.00 C ATOM 403 CG PHE A 28 0.442 1.393 4.317 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.898 2.013 3.167 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.438 0.010 4.374 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.344 1.268 2.092 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.881 -0.741 3.304 1.00 0.00 C ATOM 408 CZ PHE A 28 1.335 -0.112 2.161 1.00 0.00 C ATOM 0 H PHE A 28 -1.353 3.169 7.340 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.447 3.499 4.512 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.633 3.042 5.640 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.012 1.592 6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.905 3.091 3.109 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.084 -0.487 5.265 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.699 1.763 1.200 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.873 -1.819 3.360 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.682 -0.698 1.323 1.00 0.00 H new ATOM 418 N ILE A 29 -2.732 0.758 5.839 1.00 0.00 N ATOM 419 CA ILE A 29 -3.636 -0.351 5.586 1.00 0.00 C ATOM 420 C ILE A 29 -4.998 0.172 5.145 1.00 0.00 C ATOM 421 O ILE A 29 -5.622 -0.382 4.241 1.00 0.00 O ATOM 422 CB ILE A 29 -3.795 -1.244 6.837 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.484 -1.977 7.126 1.00 0.00 C ATOM 424 CG2 ILE A 29 -4.932 -2.242 6.654 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.532 -2.838 8.370 1.00 0.00 C ATOM 0 H ILE A 29 -2.381 0.807 6.795 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.206 -0.958 4.789 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.040 -0.606 7.686 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.232 -2.603 6.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.684 -1.245 7.232 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.023 -2.858 7.549 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.865 -1.704 6.488 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.722 -2.879 5.795 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.568 -3.327 8.512 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.753 -2.214 9.236 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.309 -3.594 8.259 1.00 0.00 H new ATOM 437 N ASN A 30 -5.449 1.248 5.782 1.00 0.00 N ATOM 438 CA ASN A 30 -6.733 1.844 5.440 1.00 0.00 C ATOM 439 C ASN A 30 -6.707 2.405 4.020 1.00 0.00 C ATOM 440 O ASN A 30 -7.677 2.272 3.275 1.00 0.00 O ATOM 441 CB ASN A 30 -7.086 2.953 6.433 1.00 0.00 C ATOM 442 CG ASN A 30 -8.581 3.187 6.530 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.368 2.549 5.831 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.980 4.107 7.401 1.00 0.00 N ATOM 0 H ASN A 30 -4.947 1.722 6.533 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.494 1.066 5.492 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.697 2.693 7.417 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.595 3.878 6.130 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.974 4.308 7.511 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.293 4.612 7.960 1.00 0.00 H new ATOM 451 N TYR A 31 -5.593 3.034 3.650 1.00 0.00 N ATOM 452 CA TYR A 31 -5.451 3.613 2.317 1.00 0.00 C ATOM 453 C TYR A 31 -5.381 2.524 1.244 1.00 0.00 C ATOM 454 O TYR A 31 -6.120 2.565 0.261 1.00 0.00 O ATOM 455 CB TYR A 31 -4.222 4.541 2.276 1.00 0.00 C ATOM 456 CG TYR A 31 -3.160 4.200 1.242 1.00 0.00 C ATOM 457 CD1 TYR A 31 -1.875 3.854 1.638 1.00 0.00 C ATOM 458 CD2 TYR A 31 -3.431 4.252 -0.122 1.00 0.00 C ATOM 459 CE1 TYR A 31 -0.892 3.570 0.712 1.00 0.00 C ATOM 460 CE2 TYR A 31 -2.452 3.963 -1.055 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.184 3.625 -0.632 1.00 0.00 C ATOM 462 OH TYR A 31 -0.203 3.349 -1.557 1.00 0.00 O ATOM 0 H TYR A 31 -4.779 3.155 4.252 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.335 4.212 2.098 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.566 5.558 2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.756 4.536 3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.640 3.806 2.691 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.421 4.522 -0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.102 3.306 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.680 4.002 -2.110 1.00 0.00 H new ATOM 0 HH TYR A 31 0.552 2.910 -1.112 1.00 0.00 H new ATOM 472 N VAL A 32 -4.495 1.552 1.437 1.00 0.00 N ATOM 473 CA VAL A 32 -4.342 0.459 0.480 1.00 0.00 C ATOM 474 C VAL A 32 -5.586 -0.421 0.437 1.00 0.00 C ATOM 475 O VAL A 32 -6.064 -0.790 -0.635 1.00 0.00 O ATOM 476 CB VAL A 32 -3.128 -0.424 0.822 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.865 -1.427 -0.291 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.903 0.436 1.076 1.00 0.00 C ATOM 0 H VAL A 32 -3.874 1.498 2.244 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.190 0.921 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.350 -0.981 1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.003 -2.042 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.740 -2.064 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.663 -0.895 -1.220 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.053 -0.203 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.677 1.020 0.184 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.098 1.110 1.910 1.00 0.00 H new ATOM 488 N LYS A 33 -6.096 -0.763 1.612 1.00 0.00 N ATOM 489 CA LYS A 33 -7.277 -1.613 1.716 1.00 0.00 C ATOM 490 C LYS A 33 -8.516 -0.919 1.158 1.00 0.00 C ATOM 491 O LYS A 33 -9.391 -1.564 0.587 1.00 0.00 O ATOM 492 CB LYS A 33 -7.518 -2.011 3.173 1.00 0.00 C ATOM 493 CG LYS A 33 -8.621 -3.042 3.348 1.00 0.00 C ATOM 494 CD LYS A 33 -9.058 -3.149 4.800 1.00 0.00 C ATOM 495 CE LYS A 33 -7.943 -3.687 5.683 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.323 -4.969 6.339 1.00 0.00 N ATOM 0 H LYS A 33 -5.711 -0.465 2.508 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.093 -2.508 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.592 -2.407 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.771 -1.120 3.747 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.476 -2.770 2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.271 -4.014 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.367 -2.168 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.927 -3.803 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.046 -3.838 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.696 -2.948 6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.536 -5.302 6.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.164 -4.820 6.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.534 -5.682 5.612 1.00 0.00 H new ATOM 510 N ASN A 34 -8.593 0.392 1.337 1.00 0.00 N ATOM 511 CA ASN A 34 -9.738 1.158 0.857 1.00 0.00 C ATOM 512 C ASN A 34 -9.654 1.418 -0.646 1.00 0.00 C ATOM 513 O ASN A 34 -10.661 1.360 -1.352 1.00 0.00 O ATOM 514 CB ASN A 34 -9.835 2.489 1.606 1.00 0.00 C ATOM 515 CG ASN A 34 -11.085 3.266 1.243 1.00 0.00 C ATOM 516 OD1 ASN A 34 -12.118 2.684 0.911 1.00 0.00 O ATOM 517 ND2 ASN A 34 -10.998 4.590 1.304 1.00 0.00 N ATOM 0 H ASN A 34 -7.880 0.947 1.809 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.632 0.565 1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.827 2.300 2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.956 3.094 1.382 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.807 5.166 1.071 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.122 5.031 1.584 1.00 0.00 H new ATOM 524 N CYS A 35 -8.454 1.728 -1.126 1.00 0.00 N ATOM 525 CA CYS A 35 -8.247 2.025 -2.541 1.00 0.00 C ATOM 526 C CYS A 35 -8.145 0.764 -3.400 1.00 0.00 C ATOM 527 O CYS A 35 -8.685 0.719 -4.505 1.00 0.00 O ATOM 528 CB CYS A 35 -6.984 2.870 -2.718 1.00 0.00 C ATOM 529 SG CYS A 35 -7.258 4.650 -2.561 1.00 0.00 S ATOM 0 H CYS A 35 -7.609 1.780 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.122 2.579 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.246 2.560 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.557 2.664 -3.699 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.132 5.278 -2.724 1.00 0.00 H new ATOM 535 N PHE A 36 -7.429 -0.245 -2.911 1.00 0.00 N ATOM 536 CA PHE A 36 -7.244 -1.479 -3.674 1.00 0.00 C ATOM 537 C PHE A 36 -7.954 -2.675 -3.040 1.00 0.00 C ATOM 538 O PHE A 36 -7.706 -3.819 -3.421 1.00 0.00 O ATOM 539 CB PHE A 36 -5.752 -1.780 -3.825 1.00 0.00 C ATOM 540 CG PHE A 36 -4.933 -0.573 -4.190 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.591 0.363 -3.227 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.509 -0.374 -5.494 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.841 1.475 -3.557 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.758 0.737 -5.830 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.424 1.663 -4.860 1.00 0.00 C ATOM 0 H PHE A 36 -6.971 -0.235 -2.000 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.694 -1.320 -4.654 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.376 -2.195 -2.890 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.619 -2.545 -4.590 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.915 0.221 -2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.768 -1.094 -6.256 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.581 2.197 -2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.433 0.881 -6.850 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.838 2.532 -5.120 1.00 0.00 H new ATOM 555 N ARG A 37 -8.838 -2.418 -2.082 1.00 0.00 N ATOM 556 CA ARG A 37 -9.574 -3.494 -1.422 1.00 0.00 C ATOM 557 C ARG A 37 -8.626 -4.544 -0.842 1.00 0.00 C ATOM 558 O ARG A 37 -9.012 -5.696 -0.643 1.00 0.00 O ATOM 559 CB ARG A 37 -10.536 -4.157 -2.409 1.00 0.00 C ATOM 560 CG ARG A 37 -11.845 -4.602 -1.777 1.00 0.00 C ATOM 561 CD ARG A 37 -12.894 -4.918 -2.830 1.00 0.00 C ATOM 562 NE ARG A 37 -14.252 -4.766 -2.313 1.00 0.00 N ATOM 563 CZ ARG A 37 -15.341 -4.762 -3.079 1.00 0.00 C ATOM 564 NH1 ARG A 37 -15.236 -4.900 -4.395 1.00 0.00 N ATOM 565 NH2 ARG A 37 -16.538 -4.619 -2.528 1.00 0.00 N ATOM 0 H ARG A 37 -9.062 -1.481 -1.746 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.140 -3.055 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.752 -3.459 -3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.046 -5.022 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.671 -5.483 -1.160 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.216 -3.818 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.757 -4.259 -3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.754 -5.939 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.373 -4.657 -1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.317 -5.010 -4.825 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.074 -4.896 -4.977 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.625 -4.512 -1.517 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.372 -4.616 -3.115 1.00 0.00 H new ATOM 579 N MET A 38 -7.387 -4.143 -0.573 1.00 0.00 N ATOM 580 CA MET A 38 -6.393 -5.056 -0.016 1.00 0.00 C ATOM 581 C MET A 38 -6.731 -5.406 1.431 1.00 0.00 C ATOM 582 O MET A 38 -6.234 -4.776 2.364 1.00 0.00 O ATOM 583 CB MET A 38 -4.994 -4.436 -0.097 1.00 0.00 C ATOM 584 CG MET A 38 -4.420 -4.418 -1.505 1.00 0.00 C ATOM 585 SD MET A 38 -3.979 -6.063 -2.096 1.00 0.00 S ATOM 586 CE MET A 38 -5.436 -6.482 -3.050 1.00 0.00 C ATOM 0 H MET A 38 -7.047 -3.194 -0.731 1.00 0.00 H new ATOM 0 HA MET A 38 -6.405 -5.973 -0.604 1.00 0.00 H new ATOM 0 HB2 MET A 38 -5.035 -3.415 0.283 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.320 -4.992 0.555 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.148 -3.975 -2.184 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.536 -3.780 -1.525 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.802 -7.462 -2.743 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.211 -5.735 -2.878 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.183 -6.505 -4.110 1.00 0.00 H new ATOM 596 N THR A 39 -7.584 -6.411 1.608 1.00 0.00 N ATOM 597 CA THR A 39 -7.994 -6.841 2.942 1.00 0.00 C ATOM 598 C THR A 39 -7.303 -8.142 3.352 1.00 0.00 C ATOM 599 O THR A 39 -7.618 -8.715 4.395 1.00 0.00 O ATOM 600 CB THR A 39 -9.512 -7.024 2.994 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.933 -7.344 4.307 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.015 -8.113 2.071 1.00 0.00 C ATOM 0 H THR A 39 -8.004 -6.943 0.846 1.00 0.00 H new ATOM 0 HA THR A 39 -7.695 -6.064 3.645 1.00 0.00 H new ATOM 0 HB THR A 39 -9.930 -6.072 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.189 -7.749 4.800 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.099 -8.191 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.749 -7.870 1.042 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.560 -9.064 2.348 1.00 0.00 H new ATOM 610 N ASP A 40 -6.359 -8.603 2.535 1.00 0.00 N ATOM 611 CA ASP A 40 -5.631 -9.833 2.831 1.00 0.00 C ATOM 612 C ASP A 40 -4.438 -9.543 3.734 1.00 0.00 C ATOM 613 O ASP A 40 -3.659 -8.628 3.471 1.00 0.00 O ATOM 614 CB ASP A 40 -5.159 -10.496 1.536 1.00 0.00 C ATOM 615 CG ASP A 40 -6.152 -11.517 1.015 1.00 0.00 C ATOM 616 OD1 ASP A 40 -7.273 -11.117 0.638 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.807 -12.718 0.984 1.00 0.00 O ATOM 0 H ASP A 40 -6.081 -8.145 1.667 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.305 -10.514 3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.997 -9.731 0.777 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.199 -10.982 1.709 1.00 0.00 H new ATOM 622 N GLN A 41 -4.301 -10.321 4.805 1.00 0.00 N ATOM 623 CA GLN A 41 -3.202 -10.132 5.745 1.00 0.00 C ATOM 624 C GLN A 41 -1.852 -10.249 5.042 1.00 0.00 C ATOM 625 O GLN A 41 -0.894 -9.564 5.401 1.00 0.00 O ATOM 626 CB GLN A 41 -3.295 -11.156 6.879 1.00 0.00 C ATOM 627 CG GLN A 41 -3.521 -10.531 8.246 1.00 0.00 C ATOM 628 CD GLN A 41 -2.266 -10.519 9.096 1.00 0.00 C ATOM 629 OE1 GLN A 41 -1.514 -11.493 9.127 1.00 0.00 O ATOM 630 NE2 GLN A 41 -2.034 -9.412 9.793 1.00 0.00 N ATOM 0 H GLN A 41 -4.935 -11.084 5.042 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.282 -9.128 6.163 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.109 -11.848 6.666 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.376 -11.742 6.904 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.880 -9.509 8.120 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.304 -11.081 8.768 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.685 -8.628 9.737 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.205 -9.346 10.384 1.00 0.00 H new ATOM 639 N GLU A 42 -1.785 -11.112 4.034 1.00 0.00 N ATOM 640 CA GLU A 42 -0.552 -11.304 3.278 1.00 0.00 C ATOM 641 C GLU A 42 -0.231 -10.064 2.452 1.00 0.00 C ATOM 642 O GLU A 42 0.904 -9.586 2.443 1.00 0.00 O ATOM 643 CB GLU A 42 -0.669 -12.527 2.366 1.00 0.00 C ATOM 644 CG GLU A 42 -1.185 -13.769 3.076 1.00 0.00 C ATOM 645 CD GLU A 42 -0.172 -14.897 3.091 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.008 -14.632 3.402 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.558 -16.046 2.791 1.00 0.00 O ATOM 0 H GLU A 42 -2.567 -11.688 3.722 1.00 0.00 H new ATOM 0 HA GLU A 42 0.260 -11.471 3.986 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.336 -12.289 1.537 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.309 -12.744 1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.452 -13.512 4.101 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.096 -14.111 2.585 1.00 0.00 H new ATOM 654 N ALA A 43 -1.242 -9.544 1.764 1.00 0.00 N ATOM 655 CA ALA A 43 -1.073 -8.355 0.940 1.00 0.00 C ATOM 656 C ALA A 43 -0.817 -7.135 1.814 1.00 0.00 C ATOM 657 O ALA A 43 -0.030 -6.258 1.460 1.00 0.00 O ATOM 658 CB ALA A 43 -2.297 -8.136 0.065 1.00 0.00 C ATOM 0 H ALA A 43 -2.187 -9.928 1.761 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.209 -8.503 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.154 -7.243 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.439 -9.000 -0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.177 -8.008 0.696 1.00 0.00 H new ATOM 664 N ILE A 44 -1.481 -7.095 2.964 1.00 0.00 N ATOM 665 CA ILE A 44 -1.325 -5.994 3.903 1.00 0.00 C ATOM 666 C ILE A 44 0.081 -5.996 4.494 1.00 0.00 C ATOM 667 O ILE A 44 0.731 -4.954 4.585 1.00 0.00 O ATOM 668 CB ILE A 44 -2.365 -6.081 5.042 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.778 -5.909 4.480 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.086 -5.037 6.115 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.858 -6.479 5.374 1.00 0.00 C ATOM 0 H ILE A 44 -2.135 -7.817 3.268 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.486 -5.065 3.356 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.288 -7.066 5.503 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.971 -4.848 4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.833 -6.391 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.832 -5.119 6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.094 -5.202 6.534 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.132 -4.041 5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.833 -6.321 4.913 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.690 -7.547 5.512 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.830 -5.980 6.342 1.00 0.00 H new ATOM 683 N GLN A 45 0.544 -7.177 4.888 1.00 0.00 N ATOM 684 CA GLN A 45 1.874 -7.324 5.462 1.00 0.00 C ATOM 685 C GLN A 45 2.941 -6.990 4.427 1.00 0.00 C ATOM 686 O GLN A 45 3.941 -6.341 4.736 1.00 0.00 O ATOM 687 CB GLN A 45 2.072 -8.750 5.980 1.00 0.00 C ATOM 688 CG GLN A 45 1.512 -8.974 7.375 1.00 0.00 C ATOM 689 CD GLN A 45 2.158 -8.078 8.413 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.383 -7.982 8.492 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.335 -7.415 9.218 1.00 0.00 N ATOM 0 H GLN A 45 0.016 -8.047 4.820 1.00 0.00 H new ATOM 0 HA GLN A 45 1.969 -6.629 6.297 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.596 -9.447 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.137 -8.982 5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.437 -8.795 7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.658 -10.016 7.658 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.326 -7.524 9.118 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.712 -6.797 9.936 1.00 0.00 H new ATOM 700 N ASP A 46 2.717 -7.433 3.194 1.00 0.00 N ATOM 701 CA ASP A 46 3.655 -7.175 2.109 1.00 0.00 C ATOM 702 C ASP A 46 3.628 -5.701 1.719 1.00 0.00 C ATOM 703 O ASP A 46 4.673 -5.085 1.503 1.00 0.00 O ATOM 704 CB ASP A 46 3.319 -8.046 0.897 1.00 0.00 C ATOM 705 CG ASP A 46 4.542 -8.735 0.324 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.616 -8.099 0.281 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.426 -9.910 -0.082 1.00 0.00 O ATOM 0 H ASP A 46 1.895 -7.972 2.922 1.00 0.00 H new ATOM 0 HA ASP A 46 4.658 -7.426 2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.584 -8.797 1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.858 -7.429 0.126 1.00 0.00 H new ATOM 712 N LEU A 47 2.426 -5.139 1.636 1.00 0.00 N ATOM 713 CA LEU A 47 2.266 -3.735 1.278 1.00 0.00 C ATOM 714 C LEU A 47 2.876 -2.843 2.351 1.00 0.00 C ATOM 715 O LEU A 47 3.478 -1.807 2.052 1.00 0.00 O ATOM 716 CB LEU A 47 0.780 -3.400 1.105 1.00 0.00 C ATOM 717 CG LEU A 47 0.261 -3.443 -0.334 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.767 -2.239 -1.115 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.671 -4.741 -1.017 1.00 0.00 C ATOM 0 H LEU A 47 1.551 -5.633 1.811 1.00 0.00 H new ATOM 0 HA LEU A 47 2.783 -3.556 0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.195 -4.097 1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.600 -2.404 1.509 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.828 -3.405 -0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.390 -2.283 -2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.417 -1.323 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.857 -2.247 -1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.291 -4.750 -2.039 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.758 -4.816 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.257 -5.587 -0.469 1.00 0.00 H new ATOM 731 N TRP A 48 2.732 -3.259 3.605 1.00 0.00 N ATOM 732 CA TRP A 48 3.279 -2.501 4.717 1.00 0.00 C ATOM 733 C TRP A 48 4.797 -2.587 4.706 1.00 0.00 C ATOM 734 O TRP A 48 5.489 -1.584 4.888 1.00 0.00 O ATOM 735 CB TRP A 48 2.720 -3.013 6.047 1.00 0.00 C ATOM 736 CG TRP A 48 3.145 -2.194 7.231 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.467 -2.664 8.471 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.290 -0.766 7.293 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.803 -1.621 9.300 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.703 -0.447 8.601 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.113 0.276 6.373 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.940 0.863 9.009 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.350 1.573 6.780 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.760 1.858 8.088 1.00 0.00 C ATOM 0 H TRP A 48 2.243 -4.113 3.873 1.00 0.00 H new ATOM 0 HA TRP A 48 2.985 -1.457 4.607 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.631 -3.023 5.994 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.042 -4.044 6.194 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.459 -3.705 8.759 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.082 -1.707 10.277 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.796 0.067 5.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.255 1.086 10.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.217 2.382 6.077 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.938 2.884 8.375 1.00 0.00 H new ATOM 755 N GLN A 49 5.311 -3.788 4.460 1.00 0.00 N ATOM 756 CA GLN A 49 6.749 -3.994 4.390 1.00 0.00 C ATOM 757 C GLN A 49 7.318 -3.184 3.232 1.00 0.00 C ATOM 758 O GLN A 49 8.443 -2.688 3.295 1.00 0.00 O ATOM 759 CB GLN A 49 7.072 -5.478 4.206 1.00 0.00 C ATOM 760 CG GLN A 49 8.395 -5.894 4.829 1.00 0.00 C ATOM 761 CD GLN A 49 9.530 -5.916 3.824 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.629 -5.042 2.963 1.00 0.00 O ATOM 763 NE2 GLN A 49 10.395 -6.918 3.931 1.00 0.00 N ATOM 0 H GLN A 49 4.754 -4.629 4.307 1.00 0.00 H new ATOM 0 HA GLN A 49 7.202 -3.661 5.324 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.271 -6.073 4.644 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.093 -5.707 3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.644 -5.207 5.638 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.288 -6.884 5.273 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.274 -7.621 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.180 -6.985 3.284 1.00 0.00 H new ATOM 772 N TRP A 50 6.513 -3.042 2.181 1.00 0.00 N ATOM 773 CA TRP A 50 6.909 -2.277 1.009 1.00 0.00 C ATOM 774 C TRP A 50 7.010 -0.797 1.361 1.00 0.00 C ATOM 775 O TRP A 50 7.963 -0.121 0.975 1.00 0.00 O ATOM 776 CB TRP A 50 5.900 -2.486 -0.125 1.00 0.00 C ATOM 777 CG TRP A 50 6.148 -1.614 -1.319 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.116 -1.779 -2.268 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.416 -0.441 -1.691 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.029 -0.780 -3.208 1.00 0.00 N ATOM 781 CE2 TRP A 50 5.993 0.054 -2.875 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.327 0.238 -1.137 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.518 1.196 -3.514 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.856 1.372 -1.772 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.451 1.841 -2.950 1.00 0.00 C ATOM 0 H TRP A 50 5.580 -3.450 2.121 1.00 0.00 H new ATOM 0 HA TRP A 50 7.886 -2.625 0.674 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.928 -3.530 -0.436 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.896 -2.293 0.253 1.00 0.00 H new ATOM 0 HD1 TRP A 50 7.843 -2.577 -2.278 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.636 -0.676 -4.021 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.862 -0.117 -0.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.975 1.560 -4.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.015 1.905 -1.353 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.060 2.730 -3.423 1.00 0.00 H new ATOM 796 N ARG A 51 6.022 -0.300 2.103 1.00 0.00 N ATOM 797 CA ARG A 51 6.010 1.102 2.512 1.00 0.00 C ATOM 798 C ARG A 51 7.187 1.410 3.432 1.00 0.00 C ATOM 799 O ARG A 51 7.795 2.477 3.345 1.00 0.00 O ATOM 800 CB ARG A 51 4.701 1.445 3.228 1.00 0.00 C ATOM 801 CG ARG A 51 4.257 2.882 3.017 1.00 0.00 C ATOM 802 CD ARG A 51 4.704 3.775 4.162 1.00 0.00 C ATOM 803 NE ARG A 51 5.802 4.656 3.773 1.00 0.00 N ATOM 804 CZ ARG A 51 6.570 5.312 4.640 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.368 5.184 5.945 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.543 6.098 4.200 1.00 0.00 N ATOM 0 H ARG A 51 5.224 -0.844 2.431 1.00 0.00 H new ATOM 0 HA ARG A 51 6.096 1.710 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.917 0.775 2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.821 1.263 4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.668 3.257 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.171 2.919 2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.861 4.376 4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.016 3.156 5.003 1.00 0.00 H new ATOM 0 HE ARG A 51 5.992 4.776 2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.621 4.580 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.960 5.689 6.605 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.703 6.200 3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.132 6.601 4.864 1.00 0.00 H new ATOM 820 N LYS A 52 7.500 0.468 4.316 1.00 0.00 N ATOM 821 CA LYS A 52 8.602 0.633 5.258 1.00 0.00 C ATOM 822 C LYS A 52 9.940 0.573 4.535 1.00 0.00 C ATOM 823 O LYS A 52 10.910 1.212 4.944 1.00 0.00 O ATOM 824 CB LYS A 52 8.541 -0.445 6.341 1.00 0.00 C ATOM 825 CG LYS A 52 7.339 -0.314 7.262 1.00 0.00 C ATOM 826 CD LYS A 52 7.365 -1.358 8.366 1.00 0.00 C ATOM 827 CE LYS A 52 7.094 -2.751 7.821 1.00 0.00 C ATOM 828 NZ LYS A 52 7.053 -3.772 8.904 1.00 0.00 N ATOM 0 H LYS A 52 7.005 -0.420 4.400 1.00 0.00 H new ATOM 0 HA LYS A 52 8.506 1.611 5.729 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.519 -1.425 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.452 -0.401 6.938 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.325 0.683 7.703 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.422 -0.419 6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.336 -1.342 8.861 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.619 -1.110 9.121 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.145 -2.753 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.868 -3.016 7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.866 -4.708 8.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.967 -3.789 9.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.298 -3.533 9.578 1.00 0.00 H new ATOM 842 N SER A 53 9.978 -0.188 3.450 1.00 0.00 N ATOM 843 CA SER A 53 11.189 -0.324 2.654 1.00 0.00 C ATOM 844 C SER A 53 11.182 0.672 1.498 1.00 0.00 C ATOM 845 O SER A 53 12.192 0.853 0.817 1.00 0.00 O ATOM 846 CB SER A 53 11.318 -1.750 2.117 1.00 0.00 C ATOM 847 OG SER A 53 12.666 -2.186 2.144 1.00 0.00 O ATOM 0 H SER A 53 9.182 -0.722 3.101 1.00 0.00 H new ATOM 0 HA SER A 53 12.046 -0.112 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.703 -2.423 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.939 -1.793 1.096 1.00 0.00 H new ATOM 0 HG SER A 53 12.721 -3.101 1.797 1.00 0.00 H new ATOM 853 N LEU A 54 10.036 1.316 1.282 1.00 0.00 N ATOM 854 CA LEU A 54 9.901 2.293 0.207 1.00 0.00 C ATOM 855 C LEU A 54 10.913 3.424 0.368 1.00 0.00 C ATOM 856 O LEU A 54 10.905 4.077 1.432 1.00 0.00 O ATOM 857 CB LEU A 54 8.482 2.864 0.183 1.00 0.00 C ATOM 858 CG LEU A 54 8.171 3.773 -1.010 1.00 0.00 C ATOM 859 CD1 LEU A 54 7.088 3.159 -1.885 1.00 0.00 C ATOM 860 CD2 LEU A 54 7.753 5.157 -0.535 1.00 0.00 C ATOM 861 OXT LEU A 54 11.705 3.645 -0.571 1.00 0.00 O ATOM 0 H LEU A 54 9.191 1.178 1.836 1.00 0.00 H new ATOM 0 HA LEU A 54 10.097 1.785 -0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.773 2.036 0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.317 3.426 1.102 1.00 0.00 H new ATOM 0 HG LEU A 54 9.077 3.874 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.882 3.820 -2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.426 2.192 -2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.179 3.024 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.536 5.788 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.862 5.074 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.561 5.602 0.046 1.00 0.00 H new