USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 481 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 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 ASN :FLIP amide:sc= -1.96! C(o=-3.5!,f=-2!) USER MOD Set 2.1: A 39 LYS NZ :NH3+ -110:sc= -2.25 (180deg=-3.81!) USER MOD Set 2.2: A 40 TYR OH : rot 30:sc= 0 USER MOD Set 3.1: A 30 CYS SG : rot 180:sc= -0.0185 USER MOD Set 3.2: A 36 ASN : amide:sc= -5.32! C(o=-5.3!,f=-16!) USER MOD Single : A 6 SER OG : rot 85:sc= 1.16 USER MOD Single : A 7 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.274) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.46 F(o=-3.6!,f=-2.5) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0733 X(o=-0.073,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 24 GLN : amide:sc= 1.2 K(o=1.2,f=-1.2) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -2.17! C(o=-2.2!,f=-4.4!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -1.03 K(o=-1,f=-2.3!) USER MOD Single : A 42 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 153:sc= -0.986 (180deg=-1.62) USER MOD Single : A 52 LYS NZ :NH3+ -122:sc= -1.04 (180deg=-3.3!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.57) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot -24:sc= 0.612 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.596 -2.546 -1.362 1.00 0.00 N ATOM 2 CA PRO A 1 -13.587 -3.002 -0.369 1.00 0.00 C ATOM 3 C PRO A 1 -13.726 -2.167 0.912 1.00 0.00 C ATOM 4 O PRO A 1 -12.785 -1.987 1.657 1.00 0.00 O ATOM 5 CB PRO A 1 -12.186 -2.822 -0.995 1.00 0.00 C ATOM 6 CG PRO A 1 -12.384 -1.800 -2.082 1.00 0.00 C ATOM 7 CD PRO A 1 -13.869 -1.884 -2.474 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.256 -1.899 -0.930 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.138 -3.337 -1.710 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.736 -4.050 -0.110 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.463 -2.479 -0.255 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.808 -3.762 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.129 -0.801 -1.730 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.742 -2.010 -2.937 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.273 -0.888 -2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.989 -2.449 -3.398 1.00 0.00 H new ATOM 17 N GLU A 2 -14.898 -1.662 1.178 1.00 0.00 N ATOM 18 CA GLU A 2 -15.098 -0.848 2.411 1.00 0.00 C ATOM 19 C GLU A 2 -14.666 -1.660 3.636 1.00 0.00 C ATOM 20 O GLU A 2 -14.320 -1.116 4.666 1.00 0.00 O ATOM 21 CB GLU A 2 -16.576 -0.477 2.549 1.00 0.00 C ATOM 22 CG GLU A 2 -17.042 0.272 1.297 1.00 0.00 C ATOM 23 CD GLU A 2 -16.336 1.627 1.216 1.00 0.00 C ATOM 24 OE1 GLU A 2 -16.511 2.420 2.127 1.00 0.00 O ATOM 25 OE2 GLU A 2 -15.632 1.850 0.245 1.00 0.00 O ATOM 0 H GLU A 2 -15.727 -1.777 0.595 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.499 0.060 2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.175 -1.377 2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.723 0.145 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.823 -0.317 0.406 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -18.122 0.415 1.327 1.00 0.00 H new ATOM 32 N GLU A 3 -14.702 -2.959 3.532 1.00 0.00 N ATOM 33 CA GLU A 3 -14.317 -3.820 4.689 1.00 0.00 C ATOM 34 C GLU A 3 -12.855 -3.567 5.088 1.00 0.00 C ATOM 35 O GLU A 3 -12.571 -3.200 6.211 1.00 0.00 O ATOM 36 CB GLU A 3 -14.509 -5.308 4.318 1.00 0.00 C ATOM 37 CG GLU A 3 -14.329 -5.510 2.805 1.00 0.00 C ATOM 38 CD GLU A 3 -14.211 -7.005 2.495 1.00 0.00 C ATOM 39 OE1 GLU A 3 -14.801 -7.789 3.220 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.533 -7.340 1.537 1.00 0.00 O ATOM 0 H GLU A 3 -14.983 -3.465 2.692 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.956 -3.572 5.537 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.790 -5.921 4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.502 -5.640 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.176 -5.083 2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.437 -4.986 2.462 1.00 0.00 H new ATOM 47 N VAL A 4 -11.924 -3.776 4.194 1.00 0.00 N ATOM 48 CA VAL A 4 -10.494 -3.561 4.557 1.00 0.00 C ATOM 49 C VAL A 4 -10.228 -2.068 4.751 1.00 0.00 C ATOM 50 O VAL A 4 -9.559 -1.671 5.677 1.00 0.00 O ATOM 51 CB VAL A 4 -9.584 -4.125 3.458 1.00 0.00 C ATOM 52 CG1 VAL A 4 -9.825 -3.389 2.137 1.00 0.00 C ATOM 53 CG2 VAL A 4 -8.117 -3.963 3.874 1.00 0.00 C ATOM 0 H VAL A 4 -12.091 -4.084 3.236 1.00 0.00 H new ATOM 0 HA VAL A 4 -10.279 -4.082 5.490 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.812 -5.182 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.172 -3.800 1.367 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.865 -3.514 1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.610 -2.328 2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.471 -4.364 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.895 -2.906 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.941 -4.504 4.804 1.00 0.00 H new ATOM 63 N ILE A 5 -10.748 -1.235 3.894 1.00 0.00 N ATOM 64 CA ILE A 5 -10.511 0.232 4.042 1.00 0.00 C ATOM 65 C ILE A 5 -10.860 0.670 5.466 1.00 0.00 C ATOM 66 O ILE A 5 -10.311 1.622 5.983 1.00 0.00 O ATOM 67 CB ILE A 5 -11.383 0.999 3.044 1.00 0.00 C ATOM 68 CG1 ILE A 5 -10.969 0.614 1.614 1.00 0.00 C ATOM 69 CG2 ILE A 5 -11.193 2.509 3.253 1.00 0.00 C ATOM 70 CD1 ILE A 5 -11.984 1.163 0.603 1.00 0.00 C ATOM 0 H ILE A 5 -11.326 -1.504 3.098 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.461 0.446 3.845 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.432 0.746 3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.977 1.009 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.906 -0.471 1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.813 3.056 2.543 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.484 2.775 4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.146 2.769 3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.680 0.884 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.969 0.746 0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.025 2.249 0.682 1.00 0.00 H new ATOM 82 N SER A 6 -11.763 -0.017 6.104 1.00 0.00 N ATOM 83 CA SER A 6 -12.134 0.365 7.493 1.00 0.00 C ATOM 84 C SER A 6 -10.943 0.121 8.423 1.00 0.00 C ATOM 85 O SER A 6 -10.695 0.876 9.342 1.00 0.00 O ATOM 86 CB SER A 6 -13.322 -0.481 7.953 1.00 0.00 C ATOM 87 OG SER A 6 -14.387 -0.340 7.023 1.00 0.00 O ATOM 0 H SER A 6 -12.259 -0.824 5.726 1.00 0.00 H new ATOM 0 HA SER A 6 -12.407 1.420 7.521 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.029 -1.528 8.032 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.646 -0.165 8.945 1.00 0.00 H new ATOM 0 HG SER A 6 -14.266 -0.977 6.288 1.00 0.00 H new ATOM 93 N LYS A 7 -10.210 -0.938 8.199 1.00 0.00 N ATOM 94 CA LYS A 7 -9.039 -1.244 9.079 1.00 0.00 C ATOM 95 C LYS A 7 -7.881 -0.277 8.779 1.00 0.00 C ATOM 96 O LYS A 7 -7.091 0.042 9.644 1.00 0.00 O ATOM 97 CB LYS A 7 -8.620 -2.728 8.890 1.00 0.00 C ATOM 98 CG LYS A 7 -7.603 -2.922 7.728 1.00 0.00 C ATOM 99 CD LYS A 7 -6.150 -2.905 8.263 1.00 0.00 C ATOM 100 CE LYS A 7 -5.761 -4.294 8.804 1.00 0.00 C ATOM 101 NZ LYS A 7 -5.368 -5.174 7.667 1.00 0.00 N ATOM 0 H LYS A 7 -10.370 -1.606 7.445 1.00 0.00 H new ATOM 0 HA LYS A 7 -9.316 -1.103 10.124 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.181 -3.098 9.817 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.508 -3.330 8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.798 -3.867 7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.733 -2.132 6.989 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.466 -2.613 7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.055 -2.160 9.053 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.936 -4.204 9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.598 -4.733 9.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.688 -5.888 7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.212 -5.649 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.929 -4.600 6.919 1.00 0.00 H new ATOM 115 N ILE A 8 -7.775 0.189 7.562 1.00 0.00 N ATOM 116 CA ILE A 8 -6.668 1.129 7.215 1.00 0.00 C ATOM 117 C ILE A 8 -6.777 2.377 8.096 1.00 0.00 C ATOM 118 O ILE A 8 -5.800 3.049 8.363 1.00 0.00 O ATOM 119 CB ILE A 8 -6.775 1.541 5.738 1.00 0.00 C ATOM 120 CG1 ILE A 8 -6.937 0.302 4.828 1.00 0.00 C ATOM 121 CG2 ILE A 8 -5.532 2.333 5.329 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.674 -0.568 4.800 1.00 0.00 C ATOM 0 H ILE A 8 -8.406 -0.040 6.794 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.710 0.637 7.381 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.659 2.168 5.619 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.779 -0.295 5.177 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.175 0.626 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.613 2.622 4.281 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.451 3.227 5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.645 1.715 5.467 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.837 -1.426 4.147 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.836 0.019 4.425 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.450 -0.917 5.808 1.00 0.00 H new ATOM 134 N MET A 9 -7.960 2.691 8.546 1.00 0.00 N ATOM 135 CA MET A 9 -8.140 3.894 9.407 1.00 0.00 C ATOM 136 C MET A 9 -7.267 3.759 10.655 1.00 0.00 C ATOM 137 O MET A 9 -7.154 4.670 11.450 1.00 0.00 O ATOM 138 CB MET A 9 -9.611 4.005 9.819 1.00 0.00 C ATOM 139 CG MET A 9 -10.474 4.305 8.589 1.00 0.00 C ATOM 140 SD MET A 9 -10.169 6.003 8.033 1.00 0.00 S ATOM 141 CE MET A 9 -11.430 6.820 9.044 1.00 0.00 C ATOM 0 H MET A 9 -8.813 2.165 8.354 1.00 0.00 H new ATOM 0 HA MET A 9 -7.848 4.788 8.856 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.938 3.076 10.286 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.732 4.795 10.561 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.242 3.602 7.789 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.529 4.175 8.831 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.412 7.893 8.851 1.00 0.00 H new ATOM 0 HE2 MET A 9 -12.413 6.422 8.791 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.225 6.637 10.099 1.00 0.00 H new ATOM 151 N GLU A 10 -6.651 2.624 10.831 1.00 0.00 N ATOM 152 CA GLU A 10 -5.785 2.417 12.024 1.00 0.00 C ATOM 153 C GLU A 10 -4.578 3.353 11.950 1.00 0.00 C ATOM 154 O GLU A 10 -3.872 3.552 12.919 1.00 0.00 O ATOM 155 CB GLU A 10 -5.306 0.962 12.044 1.00 0.00 C ATOM 156 CG GLU A 10 -4.427 0.685 10.814 1.00 0.00 C ATOM 157 CD GLU A 10 -4.193 -0.821 10.678 1.00 0.00 C ATOM 158 OE1 GLU A 10 -4.320 -1.513 11.674 1.00 0.00 O ATOM 159 OE2 GLU A 10 -3.891 -1.255 9.580 1.00 0.00 O ATOM 0 H GLU A 10 -6.711 1.827 10.197 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.349 2.632 12.931 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.742 0.768 12.956 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.162 0.288 12.049 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.909 1.071 9.916 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.473 1.204 10.912 1.00 0.00 H new ATOM 166 N ASN A 11 -4.331 3.918 10.799 1.00 0.00 N ATOM 167 CA ASN A 11 -3.164 4.833 10.636 1.00 0.00 C ATOM 168 C ASN A 11 -3.502 5.896 9.581 1.00 0.00 C ATOM 169 O ASN A 11 -3.278 5.685 8.405 1.00 0.00 O ATOM 170 CB ASN A 11 -1.960 4.015 10.156 1.00 0.00 C ATOM 171 CG ASN A 11 -1.490 3.086 11.277 1.00 0.00 C ATOM 172 OD1 ASN A 11 -1.422 3.540 12.499 1.00 0.00 O flip ATOM 173 ND2 ASN A 11 -1.180 1.935 11.039 1.00 0.00 N flip ATOM 0 H ASN A 11 -4.892 3.784 9.958 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.933 5.317 11.585 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.232 3.431 9.276 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.150 4.681 9.859 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.233 1.580 10.084 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.867 1.325 11.794 1.00 0.00 H new ATOM 180 N PRO A 12 -4.037 7.030 9.980 1.00 0.00 N ATOM 181 CA PRO A 12 -4.394 8.117 9.021 1.00 0.00 C ATOM 182 C PRO A 12 -3.274 8.365 8.003 1.00 0.00 C ATOM 183 O PRO A 12 -3.466 9.006 6.989 1.00 0.00 O ATOM 184 CB PRO A 12 -4.606 9.334 9.931 1.00 0.00 C ATOM 185 CG PRO A 12 -5.102 8.747 11.214 1.00 0.00 C ATOM 186 CD PRO A 12 -4.361 7.411 11.371 1.00 0.00 C ATOM 0 HA PRO A 12 -5.270 7.878 8.418 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.679 9.888 10.078 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.329 10.029 9.505 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.896 9.410 12.054 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.181 8.596 11.184 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.462 7.520 11.977 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.985 6.661 11.858 1.00 0.00 H new ATOM 194 N ASP A 13 -2.108 7.848 8.274 1.00 0.00 N ATOM 195 CA ASP A 13 -0.964 8.028 7.338 1.00 0.00 C ATOM 196 C ASP A 13 -1.198 7.181 6.086 1.00 0.00 C ATOM 197 O ASP A 13 -0.994 7.626 4.974 1.00 0.00 O ATOM 198 CB ASP A 13 0.327 7.576 8.026 1.00 0.00 C ATOM 199 CG ASP A 13 1.524 7.897 7.129 1.00 0.00 C ATOM 200 OD1 ASP A 13 1.760 7.146 6.198 1.00 0.00 O ATOM 201 OD2 ASP A 13 2.185 8.889 7.390 1.00 0.00 O ATOM 0 H ASP A 13 -1.897 7.304 9.111 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.879 9.078 7.057 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.434 8.079 8.987 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.288 6.506 8.229 1.00 0.00 H new ATOM 206 N VAL A 14 -1.633 5.960 6.261 1.00 0.00 N ATOM 207 CA VAL A 14 -1.892 5.080 5.086 1.00 0.00 C ATOM 208 C VAL A 14 -3.212 5.491 4.454 1.00 0.00 C ATOM 209 O VAL A 14 -3.341 5.562 3.249 1.00 0.00 O ATOM 210 CB VAL A 14 -1.968 3.625 5.558 1.00 0.00 C ATOM 211 CG1 VAL A 14 -2.272 2.710 4.371 1.00 0.00 C ATOM 212 CG2 VAL A 14 -0.629 3.222 6.179 1.00 0.00 C ATOM 0 H VAL A 14 -1.820 5.535 7.169 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.091 5.176 4.353 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.761 3.529 6.299 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.325 1.676 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.226 2.995 3.927 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.482 2.806 3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.681 2.187 6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.162 3.323 5.436 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.413 3.869 7.029 1.00 0.00 H new ATOM 222 N ALA A 15 -4.190 5.775 5.259 1.00 0.00 N ATOM 223 CA ALA A 15 -5.500 6.200 4.711 1.00 0.00 C ATOM 224 C ALA A 15 -5.287 7.440 3.842 1.00 0.00 C ATOM 225 O ALA A 15 -5.919 7.619 2.821 1.00 0.00 O ATOM 226 CB ALA A 15 -6.430 6.534 5.871 1.00 0.00 C ATOM 0 H ALA A 15 -4.138 5.731 6.277 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.941 5.405 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.398 6.849 5.482 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.560 5.652 6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.998 7.340 6.463 1.00 0.00 H new ATOM 232 N MET A 16 -4.380 8.289 4.245 1.00 0.00 N ATOM 233 CA MET A 16 -4.089 9.515 3.455 1.00 0.00 C ATOM 234 C MET A 16 -3.270 9.116 2.235 1.00 0.00 C ATOM 235 O MET A 16 -3.416 9.665 1.161 1.00 0.00 O ATOM 236 CB MET A 16 -3.280 10.484 4.315 1.00 0.00 C ATOM 237 CG MET A 16 -3.118 11.815 3.577 1.00 0.00 C ATOM 238 SD MET A 16 -2.295 13.011 4.663 1.00 0.00 S ATOM 239 CE MET A 16 -0.587 12.562 4.263 1.00 0.00 C ATOM 0 H MET A 16 -3.825 8.183 5.094 1.00 0.00 H new ATOM 0 HA MET A 16 -5.016 9.996 3.143 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.782 10.645 5.269 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.301 10.059 4.537 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.534 11.671 2.668 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.093 12.195 3.272 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.097 13.190 4.834 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.417 11.516 4.517 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.412 12.710 3.197 1.00 0.00 H new ATOM 249 N ALA A 17 -2.414 8.147 2.397 1.00 0.00 N ATOM 250 CA ALA A 17 -1.588 7.685 1.256 1.00 0.00 C ATOM 251 C ALA A 17 -2.501 6.943 0.293 1.00 0.00 C ATOM 252 O ALA A 17 -2.321 6.965 -0.903 1.00 0.00 O ATOM 253 CB ALA A 17 -0.496 6.745 1.766 1.00 0.00 C ATOM 0 H ALA A 17 -2.253 7.655 3.276 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.115 8.529 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.112 6.405 0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.135 7.274 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.955 5.885 2.254 1.00 0.00 H new ATOM 259 N PHE A 18 -3.498 6.297 0.818 1.00 0.00 N ATOM 260 CA PHE A 18 -4.452 5.562 -0.054 1.00 0.00 C ATOM 261 C PHE A 18 -5.089 6.559 -1.035 1.00 0.00 C ATOM 262 O PHE A 18 -5.604 6.184 -2.070 1.00 0.00 O ATOM 263 CB PHE A 18 -5.539 4.930 0.838 1.00 0.00 C ATOM 264 CG PHE A 18 -5.227 3.472 1.142 1.00 0.00 C ATOM 265 CD1 PHE A 18 -3.911 3.070 1.413 1.00 0.00 C ATOM 266 CD2 PHE A 18 -6.262 2.525 1.163 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.634 1.727 1.700 1.00 0.00 C ATOM 268 CE2 PHE A 18 -5.982 1.184 1.451 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.668 0.786 1.720 1.00 0.00 C ATOM 0 H PHE A 18 -3.696 6.245 1.817 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.942 4.780 -0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.618 5.489 1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.507 5.001 0.341 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.111 3.796 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.277 2.831 0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.620 1.418 1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.780 0.457 1.466 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.452 -0.248 1.943 1.00 0.00 H new ATOM 279 N GLN A 19 -5.063 7.826 -0.708 1.00 0.00 N ATOM 280 CA GLN A 19 -5.671 8.852 -1.609 1.00 0.00 C ATOM 281 C GLN A 19 -4.716 9.171 -2.761 1.00 0.00 C ATOM 282 O GLN A 19 -4.896 10.141 -3.470 1.00 0.00 O ATOM 283 CB GLN A 19 -5.947 10.130 -0.814 1.00 0.00 C ATOM 284 CG GLN A 19 -6.904 9.820 0.337 1.00 0.00 C ATOM 285 CD GLN A 19 -7.276 11.118 1.056 1.00 0.00 C ATOM 286 OE1 GLN A 19 -8.440 11.401 1.262 1.00 0.00 O ATOM 287 NE2 GLN A 19 -6.329 11.926 1.450 1.00 0.00 N ATOM 0 H GLN A 19 -4.646 8.195 0.146 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.604 8.460 -2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.014 10.537 -0.425 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.379 10.890 -1.465 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.802 9.333 -0.044 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.437 9.126 1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.352 11.689 1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.566 12.794 1.930 1.00 0.00 H new ATOM 296 N ASN A 20 -3.710 8.353 -2.964 1.00 0.00 N ATOM 297 CA ASN A 20 -2.743 8.587 -4.081 1.00 0.00 C ATOM 298 C ASN A 20 -3.057 7.561 -5.179 1.00 0.00 C ATOM 299 O ASN A 20 -3.408 6.436 -4.882 1.00 0.00 O ATOM 300 CB ASN A 20 -1.310 8.386 -3.556 1.00 0.00 C ATOM 301 CG ASN A 20 -0.830 9.658 -2.849 1.00 0.00 C ATOM 302 OD1 ASN A 20 -1.593 10.218 -1.951 1.00 0.00 O flip ATOM 303 ND2 ASN A 20 0.250 10.145 -3.118 1.00 0.00 N flip ATOM 0 H ASN A 20 -3.517 7.527 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.828 9.599 -4.476 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.281 7.543 -2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.641 8.144 -4.382 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.846 9.707 -3.820 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.560 10.992 -2.642 1.00 0.00 H new ATOM 310 N PRO A 21 -2.965 7.928 -6.435 1.00 0.00 N ATOM 311 CA PRO A 21 -3.286 6.989 -7.547 1.00 0.00 C ATOM 312 C PRO A 21 -2.250 5.865 -7.687 1.00 0.00 C ATOM 313 O PRO A 21 -2.595 4.708 -7.826 1.00 0.00 O ATOM 314 CB PRO A 21 -3.302 7.893 -8.792 1.00 0.00 C ATOM 315 CG PRO A 21 -2.376 9.016 -8.449 1.00 0.00 C ATOM 316 CD PRO A 21 -2.549 9.251 -6.943 1.00 0.00 C ATOM 0 HA PRO A 21 -4.229 6.469 -7.382 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.963 7.355 -9.678 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.307 8.258 -9.005 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.344 8.760 -8.689 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.622 9.914 -9.016 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.621 9.586 -6.479 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.300 10.014 -6.739 1.00 0.00 H new ATOM 324 N ARG A 22 -0.989 6.193 -7.651 1.00 0.00 N ATOM 325 CA ARG A 22 0.054 5.137 -7.781 1.00 0.00 C ATOM 326 C ARG A 22 -0.074 4.162 -6.611 1.00 0.00 C ATOM 327 O ARG A 22 0.264 3.000 -6.714 1.00 0.00 O ATOM 328 CB ARG A 22 1.441 5.784 -7.766 1.00 0.00 C ATOM 329 CG ARG A 22 1.503 6.883 -8.830 1.00 0.00 C ATOM 330 CD ARG A 22 2.931 7.425 -8.927 1.00 0.00 C ATOM 331 NE ARG A 22 2.950 8.613 -9.828 1.00 0.00 N ATOM 332 CZ ARG A 22 4.033 9.337 -9.938 1.00 0.00 C ATOM 333 NH1 ARG A 22 5.103 9.024 -9.258 1.00 0.00 N ATOM 334 NH2 ARG A 22 4.044 10.376 -10.728 1.00 0.00 N ATOM 0 H ARG A 22 -0.636 7.143 -7.538 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.079 4.600 -8.720 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.647 6.204 -6.782 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.207 5.033 -7.959 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.188 6.487 -9.795 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.814 7.689 -8.576 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.295 7.700 -7.937 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.599 6.654 -9.310 1.00 0.00 H new ATOM 0 HE ARG A 22 2.116 8.861 -10.360 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.095 8.213 -8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.947 9.590 -9.346 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.208 10.622 -11.259 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.888 10.942 -10.815 1.00 0.00 H new ATOM 348 N VAL A 23 -0.567 4.632 -5.498 1.00 0.00 N ATOM 349 CA VAL A 23 -0.732 3.746 -4.310 1.00 0.00 C ATOM 350 C VAL A 23 -1.925 2.820 -4.536 1.00 0.00 C ATOM 351 O VAL A 23 -1.813 1.614 -4.434 1.00 0.00 O ATOM 352 CB VAL A 23 -0.958 4.616 -3.069 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.228 3.735 -1.841 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.296 5.465 -2.831 1.00 0.00 C ATOM 0 H VAL A 23 -0.865 5.598 -5.359 1.00 0.00 H new ATOM 0 HA VAL A 23 0.161 3.139 -4.163 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.823 5.260 -3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.387 4.367 -0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.117 3.129 -2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.373 3.082 -1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.150 6.090 -1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.154 4.811 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.477 6.098 -3.700 1.00 0.00 H new ATOM 364 N GLN A 24 -3.066 3.366 -4.864 1.00 0.00 N ATOM 365 CA GLN A 24 -4.253 2.501 -5.118 1.00 0.00 C ATOM 366 C GLN A 24 -3.885 1.499 -6.210 1.00 0.00 C ATOM 367 O GLN A 24 -4.312 0.361 -6.203 1.00 0.00 O ATOM 368 CB GLN A 24 -5.430 3.362 -5.583 1.00 0.00 C ATOM 369 CG GLN A 24 -5.887 4.265 -4.435 1.00 0.00 C ATOM 370 CD GLN A 24 -6.993 5.199 -4.930 1.00 0.00 C ATOM 371 OE1 GLN A 24 -7.629 4.930 -5.930 1.00 0.00 O ATOM 372 NE2 GLN A 24 -7.251 6.293 -4.267 1.00 0.00 N ATOM 0 H GLN A 24 -3.226 4.368 -4.966 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.541 1.978 -4.206 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.135 3.967 -6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.253 2.726 -5.909 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.252 3.660 -3.605 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.046 4.847 -4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.717 6.519 -3.428 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.987 6.922 -4.588 1.00 0.00 H new ATOM 381 N ALA A 25 -3.074 1.921 -7.141 1.00 0.00 N ATOM 382 CA ALA A 25 -2.639 1.014 -8.237 1.00 0.00 C ATOM 383 C ALA A 25 -1.606 0.034 -7.687 1.00 0.00 C ATOM 384 O ALA A 25 -1.488 -1.083 -8.146 1.00 0.00 O ATOM 385 CB ALA A 25 -2.010 1.845 -9.356 1.00 0.00 C ATOM 0 H ALA A 25 -2.691 2.865 -7.188 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.494 0.464 -8.630 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.689 1.186 -10.162 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.743 2.555 -9.738 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.149 2.387 -8.966 1.00 0.00 H new ATOM 391 N ALA A 26 -0.856 0.443 -6.701 1.00 0.00 N ATOM 392 CA ALA A 26 0.166 -0.467 -6.116 1.00 0.00 C ATOM 393 C ALA A 26 -0.543 -1.596 -5.366 1.00 0.00 C ATOM 394 O ALA A 26 -0.225 -2.757 -5.527 1.00 0.00 O ATOM 395 CB ALA A 26 1.057 0.319 -5.149 1.00 0.00 C ATOM 0 H ALA A 26 -0.908 1.369 -6.276 1.00 0.00 H new ATOM 0 HA ALA A 26 0.785 -0.888 -6.909 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.806 -0.348 -4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.555 1.126 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.445 0.739 -4.350 1.00 0.00 H new ATOM 401 N LEU A 27 -1.510 -1.263 -4.552 1.00 0.00 N ATOM 402 CA LEU A 27 -2.248 -2.317 -3.799 1.00 0.00 C ATOM 403 C LEU A 27 -3.141 -3.087 -4.776 1.00 0.00 C ATOM 404 O LEU A 27 -3.189 -4.300 -4.764 1.00 0.00 O ATOM 405 CB LEU A 27 -3.111 -1.661 -2.707 1.00 0.00 C ATOM 406 CG LEU A 27 -2.260 -1.379 -1.462 1.00 0.00 C ATOM 407 CD1 LEU A 27 -1.090 -0.457 -1.825 1.00 0.00 C ATOM 408 CD2 LEU A 27 -3.133 -0.706 -0.400 1.00 0.00 C ATOM 0 H LEU A 27 -1.820 -0.307 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.543 -3.002 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.541 -0.732 -3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.943 -2.316 -2.448 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.864 -2.317 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.491 -0.262 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.470 -0.937 -2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.476 0.484 -2.216 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.534 -0.503 0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.528 0.231 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.960 -1.366 -0.137 1.00 0.00 H new ATOM 420 N MET A 28 -3.844 -2.392 -5.628 1.00 0.00 N ATOM 421 CA MET A 28 -4.722 -3.092 -6.606 1.00 0.00 C ATOM 422 C MET A 28 -3.861 -4.014 -7.467 1.00 0.00 C ATOM 423 O MET A 28 -4.238 -5.128 -7.773 1.00 0.00 O ATOM 424 CB MET A 28 -5.423 -2.062 -7.496 1.00 0.00 C ATOM 425 CG MET A 28 -6.428 -2.771 -8.406 1.00 0.00 C ATOM 426 SD MET A 28 -7.374 -1.539 -9.334 1.00 0.00 S ATOM 427 CE MET A 28 -8.076 -2.669 -10.561 1.00 0.00 C ATOM 0 H MET A 28 -3.848 -1.374 -5.689 1.00 0.00 H new ATOM 0 HA MET A 28 -5.475 -3.676 -6.077 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.934 -1.322 -6.880 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.689 -1.525 -8.097 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.906 -3.437 -9.093 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.100 -3.389 -7.811 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.708 -2.110 -11.251 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.270 -3.150 -11.116 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.673 -3.429 -10.056 1.00 0.00 H new ATOM 437 N GLU A 29 -2.699 -3.560 -7.853 1.00 0.00 N ATOM 438 CA GLU A 29 -1.803 -4.411 -8.685 1.00 0.00 C ATOM 439 C GLU A 29 -1.195 -5.506 -7.808 1.00 0.00 C ATOM 440 O GLU A 29 -0.793 -6.546 -8.290 1.00 0.00 O ATOM 441 CB GLU A 29 -0.687 -3.550 -9.282 1.00 0.00 C ATOM 442 CG GLU A 29 0.178 -4.403 -10.215 1.00 0.00 C ATOM 443 CD GLU A 29 1.180 -3.508 -10.945 1.00 0.00 C ATOM 444 OE1 GLU A 29 2.251 -3.287 -10.405 1.00 0.00 O ATOM 445 OE2 GLU A 29 0.859 -3.057 -12.033 1.00 0.00 O ATOM 0 H GLU A 29 -2.332 -2.635 -7.627 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.375 -4.866 -9.493 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.115 -2.712 -9.832 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.074 -3.128 -8.486 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.706 -5.166 -9.642 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.452 -4.925 -10.936 1.00 0.00 H new ATOM 452 N CYS A 30 -1.122 -5.285 -6.520 1.00 0.00 N ATOM 453 CA CYS A 30 -0.535 -6.325 -5.624 1.00 0.00 C ATOM 454 C CYS A 30 -1.297 -7.640 -5.803 1.00 0.00 C ATOM 455 O CYS A 30 -0.724 -8.711 -5.760 1.00 0.00 O ATOM 456 CB CYS A 30 -0.631 -5.872 -4.165 1.00 0.00 C ATOM 457 SG CYS A 30 0.327 -6.999 -3.122 1.00 0.00 S ATOM 0 H CYS A 30 -1.441 -4.436 -6.053 1.00 0.00 H new ATOM 0 HA CYS A 30 0.513 -6.471 -5.883 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.253 -4.855 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.673 -5.859 -3.844 1.00 0.00 H new ATOM 0 HG CYS A 30 0.249 -6.615 -1.882 1.00 0.00 H new ATOM 463 N SER A 31 -2.586 -7.570 -6.007 1.00 0.00 N ATOM 464 CA SER A 31 -3.383 -8.809 -6.190 1.00 0.00 C ATOM 465 C SER A 31 -2.735 -9.681 -7.269 1.00 0.00 C ATOM 466 O SER A 31 -2.864 -10.889 -7.268 1.00 0.00 O ATOM 467 CB SER A 31 -4.805 -8.442 -6.616 1.00 0.00 C ATOM 468 OG SER A 31 -5.391 -7.608 -5.626 1.00 0.00 O ATOM 0 H SER A 31 -3.120 -6.702 -6.054 1.00 0.00 H new ATOM 0 HA SER A 31 -3.416 -9.361 -5.251 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.788 -7.928 -7.577 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.402 -9.344 -6.748 1.00 0.00 H new ATOM 0 HG SER A 31 -6.302 -7.369 -5.897 1.00 0.00 H new ATOM 474 N GLU A 32 -2.034 -9.072 -8.187 1.00 0.00 N ATOM 475 CA GLU A 32 -1.372 -9.859 -9.265 1.00 0.00 C ATOM 476 C GLU A 32 -0.247 -10.698 -8.663 1.00 0.00 C ATOM 477 O GLU A 32 -0.195 -11.900 -8.828 1.00 0.00 O ATOM 478 CB GLU A 32 -0.774 -8.904 -10.301 1.00 0.00 C ATOM 479 CG GLU A 32 -1.885 -8.057 -10.928 1.00 0.00 C ATOM 480 CD GLU A 32 -2.790 -8.945 -11.785 1.00 0.00 C ATOM 481 OE1 GLU A 32 -2.263 -9.798 -12.480 1.00 0.00 O ATOM 482 OE2 GLU A 32 -3.994 -8.757 -11.731 1.00 0.00 O ATOM 0 H GLU A 32 -1.892 -8.063 -8.236 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.108 -10.508 -9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.034 -8.258 -9.829 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.255 -9.470 -11.075 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.470 -7.572 -10.147 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.451 -7.266 -11.540 1.00 0.00 H new ATOM 489 N ASN A 33 0.662 -10.065 -7.974 1.00 0.00 N ATOM 490 CA ASN A 33 1.799 -10.811 -7.364 1.00 0.00 C ATOM 491 C ASN A 33 2.759 -9.797 -6.726 1.00 0.00 C ATOM 492 O ASN A 33 2.733 -8.628 -7.055 1.00 0.00 O ATOM 493 CB ASN A 33 2.538 -11.605 -8.473 1.00 0.00 C ATOM 494 CG ASN A 33 2.169 -13.093 -8.423 1.00 0.00 C ATOM 495 OD1 ASN A 33 1.913 -13.640 -7.368 1.00 0.00 O ATOM 496 ND2 ASN A 33 2.140 -13.775 -9.532 1.00 0.00 N ATOM 0 H ASN A 33 0.666 -9.059 -7.806 1.00 0.00 H new ATOM 0 HA ASN A 33 1.437 -11.505 -6.606 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.282 -11.196 -9.450 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.615 -11.490 -8.352 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.903 -14.767 -9.515 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.355 -13.317 -10.418 1.00 0.00 H new ATOM 503 N PRO A 34 3.614 -10.236 -5.835 1.00 0.00 N ATOM 504 CA PRO A 34 4.601 -9.337 -5.173 1.00 0.00 C ATOM 505 C PRO A 34 5.415 -8.554 -6.212 1.00 0.00 C ATOM 506 O PRO A 34 6.173 -7.663 -5.881 1.00 0.00 O ATOM 507 CB PRO A 34 5.499 -10.291 -4.348 1.00 0.00 C ATOM 508 CG PRO A 34 5.193 -11.670 -4.858 1.00 0.00 C ATOM 509 CD PRO A 34 3.748 -11.622 -5.353 1.00 0.00 C ATOM 0 HA PRO A 34 4.124 -8.583 -4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.554 -10.049 -4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.284 -10.210 -3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 34 5.873 -11.948 -5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.311 -12.413 -4.070 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.569 -12.346 -6.148 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.039 -11.843 -4.555 1.00 0.00 H new ATOM 517 N MET A 35 5.265 -8.887 -7.468 1.00 0.00 N ATOM 518 CA MET A 35 6.029 -8.170 -8.527 1.00 0.00 C ATOM 519 C MET A 35 5.529 -6.731 -8.625 1.00 0.00 C ATOM 520 O MET A 35 6.096 -5.911 -9.320 1.00 0.00 O ATOM 521 CB MET A 35 5.829 -8.877 -9.872 1.00 0.00 C ATOM 522 CG MET A 35 4.338 -8.919 -10.221 1.00 0.00 C ATOM 523 SD MET A 35 4.087 -9.985 -11.664 1.00 0.00 S ATOM 524 CE MET A 35 4.398 -8.738 -12.940 1.00 0.00 C ATOM 0 H MET A 35 4.646 -9.625 -7.804 1.00 0.00 H new ATOM 0 HA MET A 35 7.089 -8.170 -8.275 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.380 -8.354 -10.653 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.229 -9.890 -9.824 1.00 0.00 H new ATOM 0 HG2 MET A 35 3.765 -9.295 -9.373 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.974 -7.913 -10.430 1.00 0.00 H new ATOM 0 HE1 MET A 35 4.293 -9.192 -13.925 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.680 -7.925 -12.837 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.409 -8.346 -12.827 1.00 0.00 H new ATOM 534 N ASN A 36 4.468 -6.418 -7.936 1.00 0.00 N ATOM 535 CA ASN A 36 3.931 -5.032 -7.992 1.00 0.00 C ATOM 536 C ASN A 36 4.987 -4.054 -7.486 1.00 0.00 C ATOM 537 O ASN A 36 5.389 -3.138 -8.176 1.00 0.00 O ATOM 538 CB ASN A 36 2.691 -4.923 -7.099 1.00 0.00 C ATOM 539 CG ASN A 36 2.994 -5.535 -5.731 1.00 0.00 C ATOM 540 OD1 ASN A 36 3.554 -6.609 -5.644 1.00 0.00 O ATOM 541 ND2 ASN A 36 2.643 -4.893 -4.650 1.00 0.00 N ATOM 0 H ASN A 36 3.950 -7.062 -7.337 1.00 0.00 H new ATOM 0 HA ASN A 36 3.667 -4.794 -9.023 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.402 -3.878 -6.986 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.850 -5.439 -7.562 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.839 -5.293 -3.733 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.173 -3.991 -4.723 1.00 0.00 H new ATOM 548 N ILE A 37 5.419 -4.234 -6.272 1.00 0.00 N ATOM 549 CA ILE A 37 6.427 -3.310 -5.692 1.00 0.00 C ATOM 550 C ILE A 37 7.746 -3.422 -6.466 1.00 0.00 C ATOM 551 O ILE A 37 8.508 -2.479 -6.547 1.00 0.00 O ATOM 552 CB ILE A 37 6.624 -3.664 -4.203 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.260 -2.475 -3.457 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.519 -4.906 -4.056 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.282 -1.287 -3.385 1.00 0.00 C ATOM 0 H ILE A 37 5.115 -4.986 -5.653 1.00 0.00 H new ATOM 0 HA ILE A 37 6.082 -2.279 -5.770 1.00 0.00 H new ATOM 0 HB ILE A 37 5.648 -3.882 -3.769 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.542 -2.781 -2.450 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.174 -2.169 -3.965 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.646 -5.140 -2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.053 -5.752 -4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.493 -4.708 -4.503 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.753 -0.460 -2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.021 -0.969 -4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.379 -1.591 -2.856 1.00 0.00 H new ATOM 567 N MET A 38 8.017 -4.561 -7.040 1.00 0.00 N ATOM 568 CA MET A 38 9.282 -4.719 -7.811 1.00 0.00 C ATOM 569 C MET A 38 9.311 -3.683 -8.937 1.00 0.00 C ATOM 570 O MET A 38 10.352 -3.367 -9.477 1.00 0.00 O ATOM 571 CB MET A 38 9.346 -6.128 -8.407 1.00 0.00 C ATOM 572 CG MET A 38 9.483 -7.156 -7.282 1.00 0.00 C ATOM 573 SD MET A 38 9.749 -8.799 -7.995 1.00 0.00 S ATOM 574 CE MET A 38 10.379 -9.597 -6.499 1.00 0.00 C ATOM 0 H MET A 38 7.419 -5.387 -7.009 1.00 0.00 H new ATOM 0 HA MET A 38 10.137 -4.570 -7.152 1.00 0.00 H new ATOM 0 HB2 MET A 38 8.446 -6.329 -8.989 1.00 0.00 H new ATOM 0 HB3 MET A 38 10.192 -6.207 -9.090 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.317 -6.891 -6.632 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.585 -7.157 -6.664 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.612 -10.640 -6.714 1.00 0.00 H new ATOM 0 HE2 MET A 38 11.281 -9.084 -6.166 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.623 -9.548 -5.715 1.00 0.00 H new ATOM 584 N LYS A 39 8.167 -3.149 -9.287 1.00 0.00 N ATOM 585 CA LYS A 39 8.100 -2.121 -10.372 1.00 0.00 C ATOM 586 C LYS A 39 8.078 -0.727 -9.742 1.00 0.00 C ATOM 587 O LYS A 39 8.802 0.160 -10.149 1.00 0.00 O ATOM 588 CB LYS A 39 6.820 -2.328 -11.187 1.00 0.00 C ATOM 589 CG LYS A 39 6.866 -3.694 -11.885 1.00 0.00 C ATOM 590 CD LYS A 39 5.732 -3.795 -12.915 1.00 0.00 C ATOM 591 CE LYS A 39 4.370 -3.596 -12.231 1.00 0.00 C ATOM 592 NZ LYS A 39 4.097 -2.138 -12.083 1.00 0.00 N ATOM 0 H LYS A 39 7.269 -3.383 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 39 8.968 -2.217 -11.024 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.949 -2.272 -10.534 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.716 -1.534 -11.927 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.829 -3.828 -12.378 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.771 -4.492 -11.148 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.870 -3.043 -13.692 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.762 -4.768 -13.404 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.583 -4.066 -12.820 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.368 -4.078 -11.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.153 -1.875 -11.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.802 -1.596 -12.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.146 -1.925 -12.445 1.00 0.00 H new ATOM 606 N TYR A 40 7.254 -0.527 -8.747 1.00 0.00 N ATOM 607 CA TYR A 40 7.183 0.802 -8.086 1.00 0.00 C ATOM 608 C TYR A 40 8.419 0.992 -7.209 1.00 0.00 C ATOM 609 O TYR A 40 8.556 1.981 -6.517 1.00 0.00 O ATOM 610 CB TYR A 40 5.926 0.865 -7.221 1.00 0.00 C ATOM 611 CG TYR A 40 4.720 0.537 -8.067 1.00 0.00 C ATOM 612 CD1 TYR A 40 4.337 1.418 -9.082 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.990 -0.639 -7.846 1.00 0.00 C ATOM 614 CE1 TYR A 40 3.226 1.129 -9.879 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.878 -0.929 -8.643 1.00 0.00 C ATOM 616 CZ TYR A 40 2.496 -0.046 -9.661 1.00 0.00 C ATOM 617 OH TYR A 40 1.399 -0.333 -10.448 1.00 0.00 O ATOM 0 H TYR A 40 6.625 -1.233 -8.364 1.00 0.00 H new ATOM 0 HA TYR A 40 7.146 1.590 -8.838 1.00 0.00 H new ATOM 0 HB2 TYR A 40 6.005 0.161 -6.393 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.820 1.859 -6.786 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.901 2.324 -9.251 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.286 -1.320 -7.062 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.931 1.811 -10.662 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.314 -1.834 -8.474 1.00 0.00 H new ATOM 0 HH TYR A 40 1.525 0.054 -11.339 1.00 0.00 H new ATOM 627 N GLN A 41 9.323 0.049 -7.236 1.00 0.00 N ATOM 628 CA GLN A 41 10.556 0.171 -6.408 1.00 0.00 C ATOM 629 C GLN A 41 11.201 1.535 -6.659 1.00 0.00 C ATOM 630 O GLN A 41 11.884 2.078 -5.815 1.00 0.00 O ATOM 631 CB GLN A 41 11.536 -0.942 -6.788 1.00 0.00 C ATOM 632 CG GLN A 41 11.755 -0.945 -8.303 1.00 0.00 C ATOM 633 CD GLN A 41 12.726 -2.066 -8.676 1.00 0.00 C ATOM 634 OE1 GLN A 41 13.326 -2.678 -7.815 1.00 0.00 O ATOM 635 NE2 GLN A 41 12.909 -2.363 -9.934 1.00 0.00 N ATOM 0 H GLN A 41 9.260 -0.801 -7.797 1.00 0.00 H new ATOM 0 HA GLN A 41 10.300 0.081 -5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.486 -0.794 -6.274 1.00 0.00 H new ATOM 0 HB3 GLN A 41 11.147 -1.908 -6.466 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.805 -1.086 -8.818 1.00 0.00 H new ATOM 0 HG3 GLN A 41 12.153 0.017 -8.626 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.406 -1.850 -10.658 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.555 -3.108 -10.193 1.00 0.00 H new ATOM 644 N ASN A 42 10.972 2.096 -7.816 1.00 0.00 N ATOM 645 CA ASN A 42 11.551 3.432 -8.132 1.00 0.00 C ATOM 646 C ASN A 42 10.636 4.511 -7.556 1.00 0.00 C ATOM 647 O ASN A 42 11.060 5.613 -7.271 1.00 0.00 O ATOM 648 CB ASN A 42 11.647 3.601 -9.650 1.00 0.00 C ATOM 649 CG ASN A 42 12.315 4.938 -9.974 1.00 0.00 C ATOM 650 OD1 ASN A 42 11.785 5.728 -10.729 1.00 0.00 O ATOM 651 ND2 ASN A 42 13.466 5.228 -9.430 1.00 0.00 N ATOM 0 H ASN A 42 10.406 1.684 -8.558 1.00 0.00 H new ATOM 0 HA ASN A 42 12.547 3.518 -7.698 1.00 0.00 H new ATOM 0 HB2 ASN A 42 12.221 2.781 -10.082 1.00 0.00 H new ATOM 0 HB3 ASN A 42 10.652 3.562 -10.094 1.00 0.00 H new ATOM 0 HD21 ASN A 42 13.919 6.117 -9.639 1.00 0.00 H new ATOM 0 HD22 ASN A 42 13.912 4.565 -8.796 1.00 0.00 H new ATOM 658 N ASP A 43 9.375 4.200 -7.381 1.00 0.00 N ATOM 659 CA ASP A 43 8.428 5.207 -6.821 1.00 0.00 C ATOM 660 C ASP A 43 8.583 5.255 -5.296 1.00 0.00 C ATOM 661 O ASP A 43 7.906 4.554 -4.571 1.00 0.00 O ATOM 662 CB ASP A 43 6.992 4.804 -7.188 1.00 0.00 C ATOM 663 CG ASP A 43 6.050 5.998 -6.998 1.00 0.00 C ATOM 664 OD1 ASP A 43 6.466 6.968 -6.386 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.926 5.919 -7.467 1.00 0.00 O ATOM 0 H ASP A 43 8.963 3.293 -7.602 1.00 0.00 H new ATOM 0 HA ASP A 43 8.644 6.192 -7.234 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.954 4.461 -8.222 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.668 3.971 -6.564 1.00 0.00 H new ATOM 670 N LYS A 44 9.479 6.071 -4.804 1.00 0.00 N ATOM 671 CA LYS A 44 9.691 6.158 -3.334 1.00 0.00 C ATOM 672 C LYS A 44 8.352 6.367 -2.619 1.00 0.00 C ATOM 673 O LYS A 44 8.171 5.953 -1.491 1.00 0.00 O ATOM 674 CB LYS A 44 10.630 7.332 -3.023 1.00 0.00 C ATOM 675 CG LYS A 44 12.066 6.968 -3.429 1.00 0.00 C ATOM 676 CD LYS A 44 12.949 8.224 -3.437 1.00 0.00 C ATOM 677 CE LYS A 44 12.901 8.914 -2.065 1.00 0.00 C ATOM 678 NZ LYS A 44 12.966 7.888 -0.986 1.00 0.00 N ATOM 0 H LYS A 44 10.074 6.683 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 44 10.138 5.228 -2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.305 8.223 -3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.591 7.569 -1.960 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.473 6.233 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.067 6.508 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.976 7.954 -3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.608 8.912 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.733 9.611 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.985 9.497 -1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.383 8.309 -0.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.007 7.548 -0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.554 7.090 -1.301 1.00 0.00 H new ATOM 692 N GLU A 45 7.414 7.004 -3.262 1.00 0.00 N ATOM 693 CA GLU A 45 6.095 7.234 -2.612 1.00 0.00 C ATOM 694 C GLU A 45 5.442 5.884 -2.303 1.00 0.00 C ATOM 695 O GLU A 45 5.004 5.634 -1.198 1.00 0.00 O ATOM 696 CB GLU A 45 5.196 8.042 -3.557 1.00 0.00 C ATOM 697 CG GLU A 45 3.934 8.508 -2.817 1.00 0.00 C ATOM 698 CD GLU A 45 4.301 9.587 -1.795 1.00 0.00 C ATOM 699 OE1 GLU A 45 5.044 10.487 -2.153 1.00 0.00 O ATOM 700 OE2 GLU A 45 3.833 9.496 -0.672 1.00 0.00 O ATOM 0 H GLU A 45 7.504 7.375 -4.208 1.00 0.00 H new ATOM 0 HA GLU A 45 6.233 7.790 -1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.741 8.904 -3.941 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.918 7.432 -4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.208 8.900 -3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.463 7.663 -2.314 1.00 0.00 H new ATOM 707 N VAL A 46 5.374 5.014 -3.275 1.00 0.00 N ATOM 708 CA VAL A 46 4.748 3.683 -3.050 1.00 0.00 C ATOM 709 C VAL A 46 5.596 2.869 -2.068 1.00 0.00 C ATOM 710 O VAL A 46 5.083 2.197 -1.208 1.00 0.00 O ATOM 711 CB VAL A 46 4.667 2.928 -4.377 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.985 1.571 -4.165 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.859 3.751 -5.386 1.00 0.00 C ATOM 0 H VAL A 46 5.727 5.171 -4.219 1.00 0.00 H new ATOM 0 HA VAL A 46 3.748 3.825 -2.640 1.00 0.00 H new ATOM 0 HB VAL A 46 5.675 2.768 -4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.931 1.039 -5.115 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.561 0.982 -3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.978 1.726 -3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.802 3.212 -6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.853 3.914 -5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.347 4.713 -5.545 1.00 0.00 H new ATOM 723 N MET A 47 6.890 2.914 -2.195 1.00 0.00 N ATOM 724 CA MET A 47 7.751 2.126 -1.264 1.00 0.00 C ATOM 725 C MET A 47 7.501 2.589 0.168 1.00 0.00 C ATOM 726 O MET A 47 7.401 1.797 1.075 1.00 0.00 O ATOM 727 CB MET A 47 9.227 2.334 -1.621 1.00 0.00 C ATOM 728 CG MET A 47 9.541 1.653 -2.957 1.00 0.00 C ATOM 729 SD MET A 47 9.544 -0.145 -2.730 1.00 0.00 S ATOM 730 CE MET A 47 11.287 -0.329 -2.271 1.00 0.00 C ATOM 0 H MET A 47 7.390 3.458 -2.898 1.00 0.00 H new ATOM 0 HA MET A 47 7.507 1.067 -1.354 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.448 3.399 -1.685 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.862 1.923 -0.836 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.800 1.935 -3.705 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.510 1.985 -3.328 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.505 -1.381 -2.084 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.917 0.034 -3.083 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.489 0.249 -1.369 1.00 0.00 H new ATOM 740 N ASP A 48 7.402 3.865 0.377 1.00 0.00 N ATOM 741 CA ASP A 48 7.161 4.383 1.753 1.00 0.00 C ATOM 742 C ASP A 48 5.875 3.781 2.333 1.00 0.00 C ATOM 743 O ASP A 48 5.853 3.247 3.428 1.00 0.00 O ATOM 744 CB ASP A 48 6.994 5.903 1.677 1.00 0.00 C ATOM 745 CG ASP A 48 8.343 6.559 1.373 1.00 0.00 C ATOM 746 OD1 ASP A 48 9.170 5.908 0.756 1.00 0.00 O ATOM 747 OD2 ASP A 48 8.526 7.701 1.762 1.00 0.00 O ATOM 0 H ASP A 48 7.477 4.579 -0.347 1.00 0.00 H new ATOM 0 HA ASP A 48 8.003 4.112 2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.272 6.160 0.902 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.599 6.282 2.620 1.00 0.00 H new ATOM 752 N VAL A 49 4.801 3.901 1.613 1.00 0.00 N ATOM 753 CA VAL A 49 3.490 3.394 2.105 1.00 0.00 C ATOM 754 C VAL A 49 3.454 1.860 2.105 1.00 0.00 C ATOM 755 O VAL A 49 2.964 1.250 3.032 1.00 0.00 O ATOM 756 CB VAL A 49 2.392 3.964 1.197 1.00 0.00 C ATOM 757 CG1 VAL A 49 2.646 3.550 -0.243 1.00 0.00 C ATOM 758 CG2 VAL A 49 1.019 3.466 1.642 1.00 0.00 C ATOM 0 H VAL A 49 4.772 4.335 0.690 1.00 0.00 H new ATOM 0 HA VAL A 49 3.332 3.715 3.135 1.00 0.00 H new ATOM 0 HB VAL A 49 2.411 5.051 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.863 3.958 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.614 3.932 -0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.643 2.462 -0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.252 3.880 0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.992 2.378 1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.831 3.785 2.667 1.00 0.00 H new ATOM 768 N PHE A 50 3.951 1.227 1.078 1.00 0.00 N ATOM 769 CA PHE A 50 3.920 -0.264 1.035 1.00 0.00 C ATOM 770 C PHE A 50 4.896 -0.830 2.082 1.00 0.00 C ATOM 771 O PHE A 50 4.646 -1.853 2.692 1.00 0.00 O ATOM 772 CB PHE A 50 4.295 -0.749 -0.387 1.00 0.00 C ATOM 773 CG PHE A 50 3.320 -1.827 -0.832 1.00 0.00 C ATOM 774 CD1 PHE A 50 3.105 -2.946 -0.020 1.00 0.00 C ATOM 775 CD2 PHE A 50 2.619 -1.697 -2.041 1.00 0.00 C ATOM 776 CE1 PHE A 50 2.198 -3.935 -0.413 1.00 0.00 C ATOM 777 CE2 PHE A 50 1.710 -2.685 -2.432 1.00 0.00 C ATOM 778 CZ PHE A 50 1.499 -3.805 -1.618 1.00 0.00 C ATOM 0 H PHE A 50 4.377 1.676 0.267 1.00 0.00 H new ATOM 0 HA PHE A 50 2.917 -0.620 1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.271 0.088 -1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.312 -1.140 -0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.641 -3.046 0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 50 2.782 -0.834 -2.669 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.037 -4.800 0.214 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.170 -2.584 -3.362 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.797 -4.568 -1.920 1.00 0.00 H new ATOM 788 N ASN A 51 5.995 -0.164 2.308 1.00 0.00 N ATOM 789 CA ASN A 51 6.972 -0.652 3.318 1.00 0.00 C ATOM 790 C ASN A 51 6.371 -0.452 4.700 1.00 0.00 C ATOM 791 O ASN A 51 6.696 -1.151 5.639 1.00 0.00 O ATOM 792 CB ASN A 51 8.280 0.137 3.210 1.00 0.00 C ATOM 793 CG ASN A 51 8.976 -0.189 1.884 1.00 0.00 C ATOM 794 OD1 ASN A 51 8.482 -1.117 1.109 1.00 0.00 O flip ATOM 795 ND2 ASN A 51 9.980 0.408 1.551 1.00 0.00 N flip ATOM 0 H ASN A 51 6.258 0.700 1.834 1.00 0.00 H new ATOM 0 HA ASN A 51 7.186 -1.707 3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.076 1.206 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 51 8.935 -0.111 4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.366 1.133 2.156 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.437 0.184 0.667 1.00 0.00 H new ATOM 802 N LYS A 52 5.479 0.492 4.830 1.00 0.00 N ATOM 803 CA LYS A 52 4.842 0.723 6.151 1.00 0.00 C ATOM 804 C LYS A 52 3.814 -0.376 6.352 1.00 0.00 C ATOM 805 O LYS A 52 3.661 -0.940 7.416 1.00 0.00 O ATOM 806 CB LYS A 52 4.142 2.084 6.159 1.00 0.00 C ATOM 807 CG LYS A 52 3.624 2.378 7.567 1.00 0.00 C ATOM 808 CD LYS A 52 2.827 3.691 7.573 1.00 0.00 C ATOM 809 CE LYS A 52 3.726 4.877 7.177 1.00 0.00 C ATOM 810 NZ LYS A 52 3.747 5.010 5.692 1.00 0.00 N ATOM 0 H LYS A 52 5.167 1.109 4.080 1.00 0.00 H new ATOM 0 HA LYS A 52 5.588 0.713 6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.835 2.864 5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.316 2.085 5.448 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.992 1.558 7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.460 2.448 8.263 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.989 3.616 6.880 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.407 3.862 8.564 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.354 5.796 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.737 4.722 7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.727 4.939 5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.177 4.251 5.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.352 5.933 5.420 1.00 0.00 H new ATOM 824 N ILE A 53 3.123 -0.679 5.303 1.00 0.00 N ATOM 825 CA ILE A 53 2.092 -1.739 5.336 1.00 0.00 C ATOM 826 C ILE A 53 2.734 -3.043 5.808 1.00 0.00 C ATOM 827 O ILE A 53 2.111 -3.862 6.438 1.00 0.00 O ATOM 828 CB ILE A 53 1.540 -1.878 3.894 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.149 -1.239 3.789 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.454 -3.344 3.449 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.167 0.213 4.288 1.00 0.00 C ATOM 0 H ILE A 53 3.232 -0.224 4.397 1.00 0.00 H new ATOM 0 HA ILE A 53 1.280 -1.498 6.022 1.00 0.00 H new ATOM 0 HB ILE A 53 2.238 -1.361 3.236 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.190 -1.266 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.566 -1.819 4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.062 -3.393 2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.447 -3.792 3.477 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.791 -3.890 4.120 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.832 0.640 4.202 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.482 0.235 5.331 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.864 0.796 3.686 1.00 0.00 H new ATOM 843 N SER A 54 3.964 -3.252 5.459 1.00 0.00 N ATOM 844 CA SER A 54 4.652 -4.520 5.847 1.00 0.00 C ATOM 845 C SER A 54 5.201 -4.449 7.276 1.00 0.00 C ATOM 846 O SER A 54 5.254 -5.440 7.978 1.00 0.00 O ATOM 847 CB SER A 54 5.807 -4.767 4.880 1.00 0.00 C ATOM 848 OG SER A 54 6.295 -6.090 5.056 1.00 0.00 O ATOM 0 H SER A 54 4.532 -2.600 4.918 1.00 0.00 H new ATOM 0 HA SER A 54 3.927 -5.333 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.472 -4.625 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.605 -4.046 5.058 1.00 0.00 H new ATOM 0 HG SER A 54 7.036 -6.251 4.435 1.00 0.00 H new ATOM 854 N GLN A 55 5.648 -3.300 7.700 1.00 0.00 N ATOM 855 CA GLN A 55 6.240 -3.182 9.072 1.00 0.00 C ATOM 856 C GLN A 55 5.153 -2.952 10.121 1.00 0.00 C ATOM 857 O GLN A 55 5.154 -3.556 11.175 1.00 0.00 O ATOM 858 CB GLN A 55 7.215 -2.001 9.097 1.00 0.00 C ATOM 859 CG GLN A 55 8.366 -2.257 8.117 1.00 0.00 C ATOM 860 CD GLN A 55 9.256 -3.384 8.647 1.00 0.00 C ATOM 861 OE1 GLN A 55 9.618 -3.394 9.806 1.00 0.00 O ATOM 862 NE2 GLN A 55 9.625 -4.342 7.841 1.00 0.00 N ATOM 0 H GLN A 55 5.631 -2.435 7.160 1.00 0.00 H new ATOM 0 HA GLN A 55 6.758 -4.112 9.306 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.694 -1.082 8.828 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.607 -1.862 10.105 1.00 0.00 H new ATOM 0 HG2 GLN A 55 7.969 -2.524 7.138 1.00 0.00 H new ATOM 0 HG3 GLN A 55 8.953 -1.348 7.986 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.321 -4.335 6.867 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.217 -5.098 8.185 1.00 0.00 H new ATOM 871 N LEU A 56 4.243 -2.066 9.851 1.00 0.00 N ATOM 872 CA LEU A 56 3.166 -1.767 10.840 1.00 0.00 C ATOM 873 C LEU A 56 2.178 -2.935 10.901 1.00 0.00 C ATOM 874 O LEU A 56 1.171 -2.870 11.578 1.00 0.00 O ATOM 875 CB LEU A 56 2.441 -0.477 10.417 1.00 0.00 C ATOM 876 CG LEU A 56 3.288 0.771 10.761 1.00 0.00 C ATOM 877 CD1 LEU A 56 3.325 1.010 12.284 1.00 0.00 C ATOM 878 CD2 LEU A 56 4.725 0.604 10.233 1.00 0.00 C ATOM 0 H LEU A 56 4.194 -1.530 8.984 1.00 0.00 H new ATOM 0 HA LEU A 56 3.601 -1.629 11.830 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.241 -0.502 9.346 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.476 -0.416 10.920 1.00 0.00 H new ATOM 0 HG LEU A 56 2.824 1.633 10.282 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.927 1.893 12.499 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.311 1.163 12.653 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.764 0.143 12.778 1.00 0.00 H new ATOM 0 HD21 LEU A 56 5.309 1.490 10.482 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.182 -0.273 10.692 1.00 0.00 H new ATOM 0 HD23 LEU A 56 4.702 0.477 9.151 1.00 0.00 H new ATOM 890 N PHE A 57 2.456 -3.997 10.185 1.00 0.00 N ATOM 891 CA PHE A 57 1.541 -5.182 10.171 1.00 0.00 C ATOM 892 C PHE A 57 2.362 -6.457 10.401 1.00 0.00 C ATOM 893 O PHE A 57 2.525 -7.261 9.505 1.00 0.00 O ATOM 894 CB PHE A 57 0.860 -5.276 8.800 1.00 0.00 C ATOM 895 CG PHE A 57 0.011 -4.037 8.542 1.00 0.00 C ATOM 896 CD1 PHE A 57 0.614 -2.777 8.366 1.00 0.00 C ATOM 897 CD2 PHE A 57 -1.387 -4.145 8.488 1.00 0.00 C ATOM 898 CE1 PHE A 57 -0.179 -1.644 8.141 1.00 0.00 C ATOM 899 CE2 PHE A 57 -2.173 -3.010 8.258 1.00 0.00 C ATOM 900 CZ PHE A 57 -1.570 -1.761 8.086 1.00 0.00 C ATOM 0 H PHE A 57 3.288 -4.095 9.603 1.00 0.00 H new ATOM 0 HA PHE A 57 0.791 -5.074 10.955 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.613 -5.377 8.019 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.235 -6.168 8.758 1.00 0.00 H new ATOM 0 HD1 PHE A 57 1.689 -2.684 8.404 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -1.858 -5.107 8.624 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.286 -0.678 8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -3.248 -3.100 8.213 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.179 -0.887 7.911 1.00 0.00 H new ATOM 910 N PRO A 58 2.877 -6.647 11.591 1.00 0.00 N ATOM 911 CA PRO A 58 3.692 -7.850 11.928 1.00 0.00 C ATOM 912 C PRO A 58 3.088 -9.143 11.362 1.00 0.00 C ATOM 913 O PRO A 58 1.932 -9.446 11.580 1.00 0.00 O ATOM 914 CB PRO A 58 3.680 -7.860 13.461 1.00 0.00 C ATOM 915 CG PRO A 58 3.594 -6.416 13.841 1.00 0.00 C ATOM 916 CD PRO A 58 2.745 -5.742 12.751 1.00 0.00 C ATOM 0 HA PRO A 58 4.693 -7.805 11.500 1.00 0.00 H new ATOM 0 HB2 PRO A 58 2.831 -8.424 13.848 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.581 -8.324 13.863 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.135 -6.297 14.822 1.00 0.00 H new ATOM 0 HG3 PRO A 58 4.586 -5.967 13.897 1.00 0.00 H new ATOM 0 HD2 PRO A 58 1.705 -5.638 13.061 1.00 0.00 H new ATOM 0 HD3 PRO A 58 3.110 -4.741 12.521 1.00 0.00 H new ATOM 924 N GLY A 59 3.862 -9.903 10.637 1.00 0.00 N ATOM 925 CA GLY A 59 3.332 -11.171 10.059 1.00 0.00 C ATOM 926 C GLY A 59 2.212 -10.853 9.068 1.00 0.00 C ATOM 927 O GLY A 59 1.301 -11.633 8.875 1.00 0.00 O ATOM 0 H GLY A 59 4.838 -9.701 10.420 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.132 -11.716 9.557 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.956 -11.816 10.854 1.00 0.00 H new ATOM 931 N MET A 60 2.271 -9.709 8.438 1.00 0.00 N ATOM 932 CA MET A 60 1.210 -9.335 7.457 1.00 0.00 C ATOM 933 C MET A 60 -0.169 -9.468 8.109 1.00 0.00 C ATOM 934 O MET A 60 -0.310 -9.369 9.312 1.00 0.00 O ATOM 935 CB MET A 60 1.292 -10.258 6.237 1.00 0.00 C ATOM 936 CG MET A 60 2.724 -10.268 5.701 1.00 0.00 C ATOM 937 SD MET A 60 2.799 -11.275 4.198 1.00 0.00 S ATOM 938 CE MET A 60 4.392 -10.666 3.595 1.00 0.00 C ATOM 0 H MET A 60 3.010 -9.016 8.561 1.00 0.00 H new ATOM 0 HA MET A 60 1.360 -8.302 7.142 1.00 0.00 H new ATOM 0 HB2 MET A 60 0.988 -11.268 6.511 1.00 0.00 H new ATOM 0 HB3 MET A 60 0.605 -9.917 5.463 1.00 0.00 H new ATOM 0 HG2 MET A 60 3.050 -9.250 5.486 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.403 -10.668 6.454 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.640 -11.163 2.657 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.331 -9.590 3.430 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.165 -10.877 4.334 1.00 0.00 H new ATOM 948 N THR A 61 -1.189 -9.692 7.323 1.00 0.00 N ATOM 949 CA THR A 61 -2.560 -9.832 7.895 1.00 0.00 C ATOM 950 C THR A 61 -3.485 -10.455 6.848 1.00 0.00 C ATOM 951 O THR A 61 -4.152 -9.763 6.104 1.00 0.00 O ATOM 952 CB THR A 61 -3.092 -8.451 8.289 1.00 0.00 C ATOM 953 OG1 THR A 61 -2.163 -7.817 9.157 1.00 0.00 O ATOM 954 CG2 THR A 61 -4.437 -8.602 9.002 1.00 0.00 C ATOM 0 H THR A 61 -1.132 -9.784 6.309 1.00 0.00 H new ATOM 0 HA THR A 61 -2.524 -10.472 8.777 1.00 0.00 H new ATOM 0 HB THR A 61 -3.225 -7.845 7.393 1.00 0.00 H new ATOM 0 HG1 THR A 61 -1.622 -8.497 9.610 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.813 -7.618 9.281 1.00 0.00 H new ATOM 0 HG22 THR A 61 -5.150 -9.087 8.335 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.308 -9.209 9.898 1.00 0.00 H new ATOM 962 N GLY A 62 -3.531 -11.758 6.783 1.00 0.00 N ATOM 963 CA GLY A 62 -4.414 -12.423 5.783 1.00 0.00 C ATOM 964 C GLY A 62 -5.878 -12.165 6.141 1.00 0.00 C ATOM 965 O GLY A 62 -6.249 -11.006 6.233 1.00 0.00 O ATOM 966 OXT GLY A 62 -6.603 -13.130 6.317 1.00 0.00 O ATOM 0 H GLY A 62 -2.996 -12.390 7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -4.201 -12.042 4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.217 -13.495 5.764 1.00 0.00 H new TER 970 GLY A 62