USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 521 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 56 HIS : no HE2:sc= -0.435 K(o=-11,f=-4.3) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -10.1! C(o=-11!,f=-4.3!) USER MOD Set 2.1: A 8 LYS NZ :NH3+ 172:sc= 1.07 (180deg=0.5) USER MOD Set 2.2: A 23 GLN : amide:sc= 0.336 K(o=1.4,f=-3.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc=-0.00485 X(o=-0.0048,f=-0.011) USER MOD Single : A 4 MET CE :methyl -155:sc= -0.182 (180deg=-0.933) USER MOD Single : A 7 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.00043) USER MOD Single : A 9 LYS NZ :NH3+ 160:sc= 1.2 (180deg=1.09) USER MOD Single : A 16 MET CE :methyl 163:sc= -0.156 (180deg=-0.614) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot -144:sc= 0.93 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc=-0.00627 (180deg=-0.0996) USER MOD Single : A 32 SER OG : rot 77:sc= 1.31 USER MOD Single : A 33 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-0.93) USER MOD Single : A 35 LYS NZ :NH3+ 169:sc= -0.0259 (180deg=-0.162) USER MOD Single : A 39 MET CE :methyl -173:sc= -1.2 (180deg=-1.42) USER MOD Single : A 41 SER OG : rot 13:sc= 1.06 USER MOD Single : A 43 GLN : amide:sc= -2.07! K(o=-2.1!,f=-0.027) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 58 GLN : amide:sc= -2.84! K(o=-2.8!,f=-0.18) USER MOD Single : A 59 THR OG1 : rot -33:sc= 1.31 USER MOD Single : A 63 GLN : amide:sc= -0.657 K(o=-0.66,f=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 34.245 -2.052 -9.452 1.00 0.00 N ATOM 2 CA GLY A 1 34.878 -1.715 -8.184 1.00 0.00 C ATOM 3 C GLY A 1 33.920 -1.921 -7.036 1.00 0.00 C ATOM 4 O GLY A 1 33.505 -3.053 -6.787 1.00 0.00 O ATOM 0 H1 GLY A 1 34.921 -1.903 -10.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.948 -3.049 -9.438 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.413 -1.445 -9.597 1.00 0.00 H new ATOM 0 HA2 GLY A 1 35.764 -2.333 -8.039 1.00 0.00 H new ATOM 0 HA3 GLY A 1 35.212 -0.678 -8.203 1.00 0.00 H new ATOM 10 N PRO A 2 33.534 -0.848 -6.323 1.00 0.00 N ATOM 11 CA PRO A 2 32.588 -0.935 -5.201 1.00 0.00 C ATOM 12 C PRO A 2 31.182 -1.331 -5.673 1.00 0.00 C ATOM 13 O PRO A 2 30.773 -0.975 -6.779 1.00 0.00 O ATOM 14 CB PRO A 2 32.578 0.486 -4.626 1.00 0.00 C ATOM 15 CG PRO A 2 33.027 1.356 -5.741 1.00 0.00 C ATOM 16 CD PRO A 2 33.990 0.537 -6.547 1.00 0.00 C ATOM 0 HA PRO A 2 32.879 -1.695 -4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 2 31.582 0.766 -4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.245 0.569 -3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 2 32.182 1.675 -6.351 1.00 0.00 H new ATOM 0 HG3 PRO A 2 33.506 2.259 -5.362 1.00 0.00 H new ATOM 0 HD2 PRO A 2 33.958 0.804 -7.603 1.00 0.00 H new ATOM 0 HD3 PRO A 2 35.017 0.681 -6.212 1.00 0.00 H new ATOM 24 N HIS A 3 30.454 -2.058 -4.846 1.00 0.00 N ATOM 25 CA HIS A 3 29.114 -2.520 -5.225 1.00 0.00 C ATOM 26 C HIS A 3 28.103 -1.395 -5.047 1.00 0.00 C ATOM 27 O HIS A 3 27.506 -0.923 -6.012 1.00 0.00 O ATOM 28 CB HIS A 3 28.673 -3.749 -4.389 1.00 0.00 C ATOM 29 CG HIS A 3 29.533 -4.980 -4.541 1.00 0.00 C ATOM 30 ND1 HIS A 3 29.098 -6.174 -5.074 1.00 0.00 N ATOM 31 CD2 HIS A 3 30.803 -5.195 -4.166 1.00 0.00 C ATOM 32 CE1 HIS A 3 30.093 -7.050 -4.999 1.00 0.00 C ATOM 33 NE2 HIS A 3 31.158 -6.505 -4.452 1.00 0.00 N ATOM 0 H HIS A 3 30.756 -2.344 -3.915 1.00 0.00 H new ATOM 0 HA HIS A 3 29.154 -2.819 -6.272 1.00 0.00 H new ATOM 0 HB2 HIS A 3 28.659 -3.465 -3.337 1.00 0.00 H new ATOM 0 HB3 HIS A 3 27.650 -4.005 -4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 3 31.450 -4.460 -3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 3 30.036 -8.073 -5.341 1.00 0.00 H new ATOM 0 HE2 HIS A 3 32.057 -6.952 -4.275 1.00 0.00 H new ATOM 41 N MET A 4 27.950 -0.974 -3.802 1.00 0.00 N ATOM 42 CA MET A 4 27.035 0.080 -3.370 1.00 0.00 C ATOM 43 C MET A 4 25.564 -0.283 -3.538 1.00 0.00 C ATOM 44 O MET A 4 24.993 -0.258 -4.641 1.00 0.00 O ATOM 45 CB MET A 4 27.352 1.466 -3.951 1.00 0.00 C ATOM 46 CG MET A 4 26.391 2.552 -3.448 1.00 0.00 C ATOM 47 SD MET A 4 26.886 4.219 -3.908 1.00 0.00 S ATOM 48 CE MET A 4 28.417 4.332 -2.993 1.00 0.00 C ATOM 0 H MET A 4 28.482 -1.373 -3.028 1.00 0.00 H new ATOM 0 HA MET A 4 27.216 0.158 -2.298 1.00 0.00 H new ATOM 0 HB2 MET A 4 28.374 1.741 -3.689 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.304 1.419 -5.039 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.395 2.355 -3.844 1.00 0.00 H new ATOM 0 HG3 MET A 4 26.321 2.489 -2.362 1.00 0.00 H new ATOM 0 HE1 MET A 4 28.640 5.378 -2.785 1.00 0.00 H new ATOM 0 HE2 MET A 4 28.320 3.788 -2.053 1.00 0.00 H new ATOM 0 HE3 MET A 4 29.226 3.898 -3.582 1.00 0.00 H new ATOM 58 N ASP A 5 24.970 -0.604 -2.439 1.00 0.00 N ATOM 59 CA ASP A 5 23.570 -0.952 -2.354 1.00 0.00 C ATOM 60 C ASP A 5 23.091 -0.792 -0.957 1.00 0.00 C ATOM 61 O ASP A 5 23.517 -1.495 -0.055 1.00 0.00 O ATOM 62 CB ASP A 5 23.254 -2.370 -2.853 1.00 0.00 C ATOM 63 CG ASP A 5 21.810 -2.782 -2.542 1.00 0.00 C ATOM 64 OD1 ASP A 5 20.864 -1.956 -2.751 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 21.599 -3.913 -2.046 1.00 0.00 O ATOM 0 H ASP A 5 25.450 -0.636 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 5 23.044 -0.266 -3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 5 23.421 -2.421 -3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.941 -3.078 -2.390 1.00 0.00 H new ATOM 70 N VAL A 6 22.268 0.169 -0.787 1.00 0.00 N ATOM 71 CA VAL A 6 21.619 0.473 0.451 1.00 0.00 C ATOM 72 C VAL A 6 20.472 1.353 0.072 1.00 0.00 C ATOM 73 O VAL A 6 19.928 2.137 0.841 1.00 0.00 O ATOM 74 CB VAL A 6 22.604 1.136 1.465 1.00 0.00 C ATOM 75 CG1 VAL A 6 23.094 2.502 0.999 1.00 0.00 C ATOM 76 CG2 VAL A 6 22.028 1.179 2.876 1.00 0.00 C ATOM 0 H VAL A 6 22.007 0.805 -1.540 1.00 0.00 H new ATOM 0 HA VAL A 6 21.267 -0.417 0.973 1.00 0.00 H new ATOM 0 HB VAL A 6 23.485 0.495 1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 6 23.775 2.917 1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 6 23.615 2.396 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 6 22.242 3.171 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.747 1.648 3.548 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.103 1.756 2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.822 0.164 3.216 1.00 0.00 H new ATOM 86 N HIS A 7 20.022 1.109 -1.136 1.00 0.00 N ATOM 87 CA HIS A 7 19.004 1.910 -1.716 1.00 0.00 C ATOM 88 C HIS A 7 17.656 1.298 -1.474 1.00 0.00 C ATOM 89 O HIS A 7 16.839 1.155 -2.376 1.00 0.00 O ATOM 90 CB HIS A 7 19.239 2.165 -3.204 1.00 0.00 C ATOM 91 CG HIS A 7 20.419 3.047 -3.522 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.311 4.302 -4.085 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.749 2.820 -3.372 1.00 0.00 C ATOM 94 CE1 HIS A 7 21.544 4.788 -4.257 1.00 0.00 C ATOM 95 NE2 HIS A 7 22.460 3.921 -3.834 1.00 0.00 N ATOM 0 H HIS A 7 20.357 0.351 -1.731 1.00 0.00 H new ATOM 0 HA HIS A 7 19.037 2.884 -1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.376 1.206 -3.704 1.00 0.00 H new ATOM 0 HB3 HIS A 7 18.342 2.619 -3.625 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.186 1.923 -2.958 1.00 0.00 H new ATOM 0 HE1 HIS A 7 21.767 5.755 -4.683 1.00 0.00 H new ATOM 0 HE2 HIS A 7 23.473 4.040 -3.846 1.00 0.00 H new ATOM 103 N LYS A 8 17.446 0.916 -0.269 1.00 0.00 N ATOM 104 CA LYS A 8 16.187 0.385 0.131 1.00 0.00 C ATOM 105 C LYS A 8 15.462 1.412 0.944 1.00 0.00 C ATOM 106 O LYS A 8 15.660 1.501 2.152 1.00 0.00 O ATOM 107 CB LYS A 8 16.287 -0.917 0.949 1.00 0.00 C ATOM 108 CG LYS A 8 16.867 -2.132 0.246 1.00 0.00 C ATOM 109 CD LYS A 8 18.381 -2.116 0.188 1.00 0.00 C ATOM 110 CE LYS A 8 18.899 -3.354 -0.518 1.00 0.00 C ATOM 111 NZ LYS A 8 18.586 -3.339 -1.965 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.143 0.961 0.475 1.00 0.00 H new ATOM 0 HA LYS A 8 15.650 0.138 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.893 -0.716 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.287 -1.174 1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.538 -3.034 0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.471 -2.182 -0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.721 -1.223 -0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.789 -2.069 1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.978 -3.425 -0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.461 -4.242 -0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.071 -4.131 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.559 -3.434 -2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.907 -2.441 -2.380 1.00 0.00 H new ATOM 125 N LYS A 9 14.719 2.255 0.286 1.00 0.00 N ATOM 126 CA LYS A 9 13.880 3.183 0.978 1.00 0.00 C ATOM 127 C LYS A 9 12.510 3.022 0.477 1.00 0.00 C ATOM 128 O LYS A 9 12.292 3.005 -0.730 1.00 0.00 O ATOM 129 CB LYS A 9 14.268 4.669 0.838 1.00 0.00 C ATOM 130 CG LYS A 9 15.666 5.069 1.309 1.00 0.00 C ATOM 131 CD LYS A 9 16.751 4.781 0.280 1.00 0.00 C ATOM 132 CE LYS A 9 16.539 5.573 -1.016 1.00 0.00 C ATOM 133 NZ LYS A 9 16.436 7.038 -0.790 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.679 2.317 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 9 13.990 2.946 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.172 4.947 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.541 5.263 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.672 6.133 1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.898 4.536 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.725 5.029 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.763 3.715 0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.366 5.373 -1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.631 5.222 -1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.633 7.541 -1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.476 7.272 -0.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.127 7.327 -0.068 1.00 0.00 H new ATOM 147 N CYS A 10 11.605 2.821 1.395 1.00 0.00 N ATOM 148 CA CYS A 10 10.191 2.770 1.107 1.00 0.00 C ATOM 149 C CYS A 10 9.819 4.027 0.365 1.00 0.00 C ATOM 150 O CYS A 10 9.881 5.091 0.931 1.00 0.00 O ATOM 151 CB CYS A 10 9.469 2.727 2.429 1.00 0.00 C ATOM 152 SG CYS A 10 7.664 2.941 2.423 1.00 0.00 S ATOM 0 H CYS A 10 11.829 2.685 2.381 1.00 0.00 H new ATOM 0 HA CYS A 10 9.929 1.901 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.690 1.769 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.895 3.501 3.067 1.00 0.00 H new ATOM 157 N PRO A 11 9.423 3.937 -0.896 1.00 0.00 N ATOM 158 CA PRO A 11 9.152 5.121 -1.710 1.00 0.00 C ATOM 159 C PRO A 11 7.992 5.968 -1.170 1.00 0.00 C ATOM 160 O PRO A 11 7.785 7.102 -1.600 1.00 0.00 O ATOM 161 CB PRO A 11 8.806 4.552 -3.087 1.00 0.00 C ATOM 162 CG PRO A 11 8.464 3.118 -2.857 1.00 0.00 C ATOM 163 CD PRO A 11 9.232 2.686 -1.655 1.00 0.00 C ATOM 0 HA PRO A 11 10.007 5.797 -1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.968 5.088 -3.533 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.647 4.649 -3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.393 2.996 -2.697 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.728 2.513 -3.724 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.683 1.945 -1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.185 2.234 -1.929 1.00 0.00 H new ATOM 171 N LEU A 12 7.257 5.421 -0.219 1.00 0.00 N ATOM 172 CA LEU A 12 6.112 6.106 0.323 1.00 0.00 C ATOM 173 C LEU A 12 6.472 6.929 1.563 1.00 0.00 C ATOM 174 O LEU A 12 5.998 8.044 1.713 1.00 0.00 O ATOM 175 CB LEU A 12 4.960 5.138 0.660 1.00 0.00 C ATOM 176 CG LEU A 12 4.571 4.086 -0.397 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.622 4.627 -1.827 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.372 2.810 -0.249 1.00 0.00 C ATOM 0 H LEU A 12 7.438 4.504 0.190 1.00 0.00 H new ATOM 0 HA LEU A 12 5.772 6.785 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.224 4.610 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.075 5.735 0.880 1.00 0.00 H new ATOM 0 HG LEU A 12 3.527 3.838 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.338 3.839 -2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.931 5.464 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.634 4.964 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.065 2.097 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.433 3.031 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.195 2.382 0.738 1.00 0.00 H new ATOM 190 N CYS A 13 7.294 6.387 2.459 1.00 0.00 N ATOM 191 CA CYS A 13 7.615 7.141 3.687 1.00 0.00 C ATOM 192 C CYS A 13 9.111 7.406 3.807 1.00 0.00 C ATOM 193 O CYS A 13 9.555 8.318 4.499 1.00 0.00 O ATOM 194 CB CYS A 13 7.112 6.388 4.935 1.00 0.00 C ATOM 195 SG CYS A 13 8.062 4.901 5.432 1.00 0.00 S ATOM 0 H CYS A 13 7.737 5.472 2.375 1.00 0.00 H new ATOM 0 HA CYS A 13 7.105 8.102 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.105 7.084 5.774 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.078 6.090 4.760 1.00 0.00 H new ATOM 200 N GLU A 14 9.849 6.637 3.077 1.00 0.00 N ATOM 201 CA GLU A 14 11.288 6.570 3.124 1.00 0.00 C ATOM 202 C GLU A 14 11.856 6.127 4.434 1.00 0.00 C ATOM 203 O GLU A 14 12.305 6.921 5.254 1.00 0.00 O ATOM 204 CB GLU A 14 12.048 7.724 2.482 1.00 0.00 C ATOM 205 CG GLU A 14 11.966 7.703 0.972 1.00 0.00 C ATOM 206 CD GLU A 14 13.037 8.526 0.326 1.00 0.00 C ATOM 207 OE1 GLU A 14 14.223 8.131 0.384 1.00 0.00 O ATOM 208 OE2 GLU A 14 12.727 9.553 -0.299 1.00 0.00 O1- ATOM 0 H GLU A 14 9.449 5.998 2.389 1.00 0.00 H new ATOM 0 HA GLU A 14 11.482 5.746 2.438 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.648 8.668 2.851 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.094 7.680 2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.043 6.674 0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.990 8.074 0.660 1.00 0.00 H new ATOM 215 N LEU A 15 11.746 4.853 4.645 1.00 0.00 N ATOM 216 CA LEU A 15 12.396 4.205 5.725 1.00 0.00 C ATOM 217 C LEU A 15 13.552 3.516 5.066 1.00 0.00 C ATOM 218 O LEU A 15 13.358 2.896 4.010 1.00 0.00 O ATOM 219 CB LEU A 15 11.478 3.175 6.384 1.00 0.00 C ATOM 220 CG LEU A 15 11.977 2.623 7.714 1.00 0.00 C ATOM 221 CD1 LEU A 15 11.968 3.706 8.754 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.143 1.458 8.176 1.00 0.00 C ATOM 0 H LEU A 15 11.191 4.230 4.058 1.00 0.00 H new ATOM 0 HA LEU A 15 12.690 4.897 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.500 3.630 6.541 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.335 2.344 5.694 1.00 0.00 H new ATOM 0 HG LEU A 15 12.997 2.267 7.568 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.326 3.303 9.702 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.619 4.521 8.437 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.952 4.081 8.880 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.527 1.090 9.127 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.109 1.778 8.302 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.188 0.661 7.434 1.00 0.00 H new ATOM 234 N MET A 16 14.715 3.635 5.620 1.00 0.00 N ATOM 235 CA MET A 16 15.884 3.149 4.985 1.00 0.00 C ATOM 236 C MET A 16 16.310 1.816 5.569 1.00 0.00 C ATOM 237 O MET A 16 16.417 1.656 6.789 1.00 0.00 O ATOM 238 CB MET A 16 16.978 4.194 5.102 1.00 0.00 C ATOM 239 CG MET A 16 18.205 3.860 4.325 1.00 0.00 C ATOM 240 SD MET A 16 19.374 5.232 4.263 1.00 0.00 S ATOM 241 CE MET A 16 20.665 4.534 3.245 1.00 0.00 C ATOM 0 H MET A 16 14.875 4.073 6.527 1.00 0.00 H new ATOM 0 HA MET A 16 15.679 2.972 3.929 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.591 5.154 4.760 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.244 4.314 6.152 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.690 2.993 4.773 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.924 3.580 3.310 1.00 0.00 H new ATOM 0 HE1 MET A 16 21.302 5.333 2.866 1.00 0.00 H new ATOM 0 HE2 MET A 16 21.264 3.844 3.839 1.00 0.00 H new ATOM 0 HE3 MET A 16 20.218 3.998 2.407 1.00 0.00 H new ATOM 251 N PHE A 17 16.516 0.865 4.702 1.00 0.00 N ATOM 252 CA PHE A 17 16.892 -0.468 5.088 1.00 0.00 C ATOM 253 C PHE A 17 18.328 -0.765 4.612 1.00 0.00 C ATOM 254 O PHE A 17 18.784 -0.196 3.609 1.00 0.00 O ATOM 255 CB PHE A 17 15.906 -1.478 4.491 1.00 0.00 C ATOM 256 CG PHE A 17 14.459 -1.210 4.817 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.949 -1.492 6.072 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.609 -0.681 3.857 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.621 -1.251 6.362 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.282 -0.441 4.143 1.00 0.00 C ATOM 261 CZ PHE A 17 11.788 -0.726 5.395 1.00 0.00 C ATOM 0 H PHE A 17 16.427 0.994 3.694 1.00 0.00 H new ATOM 0 HA PHE A 17 16.862 -0.553 6.174 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.025 -1.486 3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.167 -2.475 4.847 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.596 -1.905 6.832 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.992 -0.454 2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.234 -1.473 7.345 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.631 -0.030 3.385 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.749 -0.539 5.621 1.00 0.00 H new ATOM 271 N PRO A 18 19.053 -1.652 5.329 1.00 0.00 N ATOM 272 CA PRO A 18 20.450 -1.991 5.015 1.00 0.00 C ATOM 273 C PRO A 18 20.596 -2.898 3.760 1.00 0.00 C ATOM 274 O PRO A 18 19.609 -3.463 3.277 1.00 0.00 O ATOM 275 CB PRO A 18 20.903 -2.742 6.277 1.00 0.00 C ATOM 276 CG PRO A 18 19.667 -3.356 6.822 1.00 0.00 C ATOM 277 CD PRO A 18 18.563 -2.391 6.517 1.00 0.00 C ATOM 0 HA PRO A 18 21.040 -1.106 4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 18 21.649 -3.500 6.039 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.358 -2.063 6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 18 19.477 -4.326 6.362 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.754 -3.524 7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.627 -2.908 6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.376 -1.720 7.356 1.00 0.00 H new ATOM 285 N PRO A 19 21.846 -3.060 3.230 1.00 0.00 N ATOM 286 CA PRO A 19 22.137 -3.898 2.037 1.00 0.00 C ATOM 287 C PRO A 19 21.739 -5.346 2.193 1.00 0.00 C ATOM 288 O PRO A 19 21.494 -6.046 1.206 1.00 0.00 O ATOM 289 CB PRO A 19 23.662 -3.809 1.885 1.00 0.00 C ATOM 290 CG PRO A 19 24.156 -3.302 3.195 1.00 0.00 C ATOM 291 CD PRO A 19 23.078 -2.411 3.721 1.00 0.00 C ATOM 0 HA PRO A 19 21.569 -3.539 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 19 24.092 -4.783 1.652 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.938 -3.136 1.073 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.354 -4.124 3.883 1.00 0.00 H new ATOM 0 HG3 PRO A 19 25.091 -2.755 3.075 1.00 0.00 H new ATOM 0 HD2 PRO A 19 23.098 -2.352 4.809 1.00 0.00 H new ATOM 0 HD3 PRO A 19 23.176 -1.393 3.345 1.00 0.00 H new ATOM 299 N ASN A 20 21.664 -5.806 3.409 1.00 0.00 N ATOM 300 CA ASN A 20 21.344 -7.183 3.618 1.00 0.00 C ATOM 301 C ASN A 20 19.865 -7.418 3.873 1.00 0.00 C ATOM 302 O ASN A 20 19.455 -8.540 4.171 1.00 0.00 O ATOM 303 CB ASN A 20 22.213 -7.847 4.696 1.00 0.00 C ATOM 304 CG ASN A 20 23.680 -7.968 4.298 1.00 0.00 C ATOM 305 OD1 ASN A 20 24.503 -7.099 4.605 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.021 -9.034 3.612 1.00 0.00 N ATOM 0 H ASN A 20 21.817 -5.257 4.255 1.00 0.00 H new ATOM 0 HA ASN A 20 21.584 -7.674 2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.140 -7.270 5.618 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.819 -8.840 4.910 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.989 -9.163 3.317 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.318 -9.734 3.374 1.00 0.00 H new ATOM 313 N TYR A 21 19.058 -6.382 3.741 1.00 0.00 N ATOM 314 CA TYR A 21 17.677 -6.507 3.906 1.00 0.00 C ATOM 315 C TYR A 21 17.099 -6.989 2.610 1.00 0.00 C ATOM 316 O TYR A 21 17.601 -6.678 1.528 1.00 0.00 O ATOM 317 CB TYR A 21 17.119 -5.176 4.324 1.00 0.00 C ATOM 318 CG TYR A 21 15.678 -5.138 4.662 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.258 -5.486 5.920 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.753 -4.726 3.747 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.924 -5.426 6.272 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.418 -4.663 4.070 1.00 0.00 C ATOM 323 CZ TYR A 21 13.003 -5.013 5.336 1.00 0.00 C ATOM 324 OH TYR A 21 11.664 -4.933 5.670 1.00 0.00 O ATOM 0 H TYR A 21 19.373 -5.439 3.515 1.00 0.00 H new ATOM 0 HA TYR A 21 17.421 -7.228 4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.681 -4.828 5.190 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.299 -4.463 3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.984 -5.813 6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.074 -4.445 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.608 -5.699 7.268 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.697 -4.340 3.333 1.00 0.00 H new ATOM 0 HH TYR A 21 11.118 -5.189 4.897 1.00 0.00 H new ATOM 334 N ASP A 22 16.074 -7.718 2.728 1.00 0.00 N ATOM 335 CA ASP A 22 15.470 -8.407 1.621 1.00 0.00 C ATOM 336 C ASP A 22 14.542 -7.503 0.879 1.00 0.00 C ATOM 337 O ASP A 22 13.722 -6.811 1.470 1.00 0.00 O ATOM 338 CB ASP A 22 14.685 -9.610 2.095 1.00 0.00 C ATOM 339 CG ASP A 22 14.384 -10.570 0.975 1.00 0.00 C ATOM 340 OD1 ASP A 22 15.212 -11.443 0.673 1.00 0.00 O ATOM 341 OD2 ASP A 22 13.320 -10.466 0.376 1.00 0.00 O1- ATOM 0 H ASP A 22 15.598 -7.873 3.617 1.00 0.00 H new ATOM 0 HA ASP A 22 16.277 -8.731 0.964 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.249 -10.126 2.872 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.751 -9.277 2.547 1.00 0.00 H new ATOM 346 N GLN A 23 14.673 -7.539 -0.395 1.00 0.00 N ATOM 347 CA GLN A 23 13.857 -6.793 -1.319 1.00 0.00 C ATOM 348 C GLN A 23 12.384 -7.142 -1.198 1.00 0.00 C ATOM 349 O GLN A 23 11.534 -6.273 -1.261 1.00 0.00 O ATOM 350 CB GLN A 23 14.317 -7.036 -2.733 1.00 0.00 C ATOM 351 CG GLN A 23 15.594 -6.311 -3.135 1.00 0.00 C ATOM 352 CD GLN A 23 15.521 -4.805 -2.924 1.00 0.00 C ATOM 353 OE1 GLN A 23 15.874 -4.301 -1.867 1.00 0.00 O ATOM 354 NE2 GLN A 23 15.072 -4.080 -3.915 1.00 0.00 N ATOM 0 H GLN A 23 15.380 -8.111 -0.857 1.00 0.00 H new ATOM 0 HA GLN A 23 13.971 -5.739 -1.067 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.468 -8.107 -2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.520 -6.737 -3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 23 16.428 -6.712 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.804 -6.514 -4.185 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.785 -4.528 -4.785 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.009 -3.067 -3.818 1.00 0.00 H new ATOM 363 N SER A 24 12.084 -8.395 -0.986 1.00 0.00 N ATOM 364 CA SER A 24 10.707 -8.800 -0.849 1.00 0.00 C ATOM 365 C SER A 24 10.173 -8.336 0.510 1.00 0.00 C ATOM 366 O SER A 24 9.027 -7.931 0.638 1.00 0.00 O ATOM 367 CB SER A 24 10.572 -10.302 -1.024 1.00 0.00 C ATOM 368 OG SER A 24 11.146 -10.714 -2.266 1.00 0.00 O ATOM 0 H SER A 24 12.766 -9.149 -0.905 1.00 0.00 H new ATOM 0 HA SER A 24 10.109 -8.331 -1.631 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.066 -10.816 -0.200 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.520 -10.585 -0.991 1.00 0.00 H new ATOM 0 HG SER A 24 11.053 -11.685 -2.363 1.00 0.00 H new ATOM 374 N LYS A 25 11.051 -8.333 1.510 1.00 0.00 N ATOM 375 CA LYS A 25 10.719 -7.823 2.842 1.00 0.00 C ATOM 376 C LYS A 25 10.545 -6.299 2.797 1.00 0.00 C ATOM 377 O LYS A 25 9.901 -5.705 3.651 1.00 0.00 O ATOM 378 CB LYS A 25 11.794 -8.243 3.864 1.00 0.00 C ATOM 379 CG LYS A 25 11.773 -9.725 4.222 1.00 0.00 C ATOM 380 CD LYS A 25 10.479 -10.104 4.942 1.00 0.00 C ATOM 381 CE LYS A 25 10.455 -11.574 5.341 1.00 0.00 C ATOM 382 NZ LYS A 25 10.509 -12.472 4.173 1.00 0.00 N1+ ATOM 0 H LYS A 25 12.006 -8.681 1.424 1.00 0.00 H new ATOM 0 HA LYS A 25 9.773 -8.258 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.777 -7.991 3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.661 -7.659 4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.876 -10.322 3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.627 -9.960 4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.365 -9.485 5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.628 -9.891 4.295 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.300 -11.784 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.549 -11.778 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.337 -13.451 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.781 -12.192 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.447 -12.408 3.729 1.00 0.00 H new ATOM 396 N PHE A 26 11.148 -5.697 1.808 1.00 0.00 N ATOM 397 CA PHE A 26 11.017 -4.291 1.511 1.00 0.00 C ATOM 398 C PHE A 26 9.658 -4.040 0.894 1.00 0.00 C ATOM 399 O PHE A 26 8.928 -3.148 1.310 1.00 0.00 O ATOM 400 CB PHE A 26 12.153 -3.886 0.553 1.00 0.00 C ATOM 401 CG PHE A 26 11.974 -2.576 -0.145 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.129 -1.388 0.525 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.651 -2.547 -1.495 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.961 -0.193 -0.129 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.482 -1.354 -2.153 1.00 0.00 C ATOM 406 CZ PHE A 26 11.637 -0.175 -1.470 1.00 0.00 C ATOM 0 H PHE A 26 11.767 -6.187 1.162 1.00 0.00 H new ATOM 0 HA PHE A 26 11.094 -3.691 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.085 -3.852 1.117 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.264 -4.666 -0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.385 -1.394 1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.531 -3.475 -2.034 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.083 0.736 0.408 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.228 -1.344 -3.203 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.506 0.767 -1.982 1.00 0.00 H new ATOM 416 N GLU A 27 9.319 -4.856 -0.074 1.00 0.00 N ATOM 417 CA GLU A 27 8.050 -4.765 -0.761 1.00 0.00 C ATOM 418 C GLU A 27 6.882 -5.071 0.176 1.00 0.00 C ATOM 419 O GLU A 27 5.811 -4.522 0.009 1.00 0.00 O ATOM 420 CB GLU A 27 8.025 -5.636 -2.005 1.00 0.00 C ATOM 421 CG GLU A 27 9.089 -5.273 -3.020 1.00 0.00 C ATOM 422 CD GLU A 27 8.977 -6.071 -4.287 1.00 0.00 C ATOM 423 OE1 GLU A 27 9.109 -7.306 -4.249 1.00 0.00 O ATOM 424 OE2 GLU A 27 8.791 -5.470 -5.363 1.00 0.00 O1- ATOM 0 H GLU A 27 9.919 -5.608 -0.411 1.00 0.00 H new ATOM 0 HA GLU A 27 7.930 -3.734 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.155 -6.678 -1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.044 -5.557 -2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.013 -4.212 -3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.074 -5.432 -2.581 1.00 0.00 H new ATOM 431 N GLU A 28 7.108 -5.929 1.184 1.00 0.00 N ATOM 432 CA GLU A 28 6.107 -6.156 2.245 1.00 0.00 C ATOM 433 C GLU A 28 5.825 -4.875 2.950 1.00 0.00 C ATOM 434 O GLU A 28 4.693 -4.613 3.346 1.00 0.00 O ATOM 435 CB GLU A 28 6.523 -7.236 3.263 1.00 0.00 C ATOM 436 CG GLU A 28 6.694 -8.655 2.712 1.00 0.00 C ATOM 437 CD GLU A 28 5.440 -9.216 2.073 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.480 -9.585 2.791 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 5.387 -9.299 0.850 1.00 0.00 O ATOM 0 H GLU A 28 7.965 -6.473 1.289 1.00 0.00 H new ATOM 0 HA GLU A 28 5.208 -6.527 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.464 -6.931 3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.776 -7.264 4.057 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.497 -8.655 1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.005 -9.315 3.522 1.00 0.00 H new ATOM 446 N HIS A 29 6.820 -4.054 3.066 1.00 0.00 N ATOM 447 CA HIS A 29 6.625 -2.802 3.709 1.00 0.00 C ATOM 448 C HIS A 29 5.965 -1.805 2.748 1.00 0.00 C ATOM 449 O HIS A 29 5.123 -1.014 3.157 1.00 0.00 O ATOM 450 CB HIS A 29 7.922 -2.292 4.370 1.00 0.00 C ATOM 451 CG HIS A 29 7.910 -0.888 4.959 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.992 -0.615 6.311 1.00 0.00 N ATOM 453 CD2 HIS A 29 8.012 0.278 4.360 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.151 0.723 6.464 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.174 1.335 5.292 1.00 0.00 N ATOM 0 H HIS A 29 7.766 -4.229 2.726 1.00 0.00 H new ATOM 0 HA HIS A 29 5.928 -2.929 4.537 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.189 -2.987 5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.718 -2.337 3.627 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.942 -1.301 7.064 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.977 0.414 3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.246 1.223 7.417 1.00 0.00 H new ATOM 463 N VAL A 30 6.321 -1.882 1.477 1.00 0.00 N ATOM 464 CA VAL A 30 5.688 -1.043 0.442 1.00 0.00 C ATOM 465 C VAL A 30 4.208 -1.356 0.395 1.00 0.00 C ATOM 466 O VAL A 30 3.387 -0.461 0.514 1.00 0.00 O ATOM 467 CB VAL A 30 6.343 -1.268 -0.956 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.728 -0.372 -2.013 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.843 -1.028 -0.886 1.00 0.00 C ATOM 0 H VAL A 30 7.042 -2.512 1.125 1.00 0.00 H new ATOM 0 HA VAL A 30 5.835 0.006 0.699 1.00 0.00 H new ATOM 0 HB VAL A 30 6.156 -2.304 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.210 -0.558 -2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.662 -0.585 -2.095 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.869 0.672 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.284 -1.189 -1.870 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.033 -0.003 -0.567 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.289 -1.719 -0.171 1.00 0.00 H new ATOM 479 N GLU A 31 3.882 -2.625 0.336 1.00 0.00 N ATOM 480 CA GLU A 31 2.505 -3.065 0.297 1.00 0.00 C ATOM 481 C GLU A 31 1.775 -2.827 1.629 1.00 0.00 C ATOM 482 O GLU A 31 0.555 -2.883 1.687 1.00 0.00 O ATOM 483 CB GLU A 31 2.423 -4.512 -0.148 1.00 0.00 C ATOM 484 CG GLU A 31 2.913 -4.715 -1.568 1.00 0.00 C ATOM 485 CD GLU A 31 2.863 -6.141 -1.995 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.818 -6.596 -2.487 1.00 0.00 O ATOM 487 OE2 GLU A 31 3.863 -6.846 -1.842 1.00 0.00 O1- ATOM 0 H GLU A 31 4.563 -3.384 0.314 1.00 0.00 H new ATOM 0 HA GLU A 31 1.984 -2.455 -0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.014 -5.130 0.528 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.391 -4.854 -0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.306 -4.115 -2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.937 -4.351 -1.650 1.00 0.00 H new ATOM 494 N SER A 32 2.523 -2.553 2.683 1.00 0.00 N ATOM 495 CA SER A 32 1.926 -2.173 3.945 1.00 0.00 C ATOM 496 C SER A 32 1.440 -0.726 3.885 1.00 0.00 C ATOM 497 O SER A 32 0.550 -0.317 4.646 1.00 0.00 O ATOM 498 CB SER A 32 2.891 -2.388 5.106 1.00 0.00 C ATOM 499 OG SER A 32 3.116 -3.776 5.314 1.00 0.00 O ATOM 0 H SER A 32 3.542 -2.587 2.688 1.00 0.00 H new ATOM 0 HA SER A 32 1.065 -2.817 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.837 -1.887 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.485 -1.939 6.012 1.00 0.00 H new ATOM 0 HG SER A 32 3.733 -4.113 4.632 1.00 0.00 H new ATOM 505 N HIS A 33 2.028 0.052 3.000 1.00 0.00 N ATOM 506 CA HIS A 33 1.557 1.404 2.774 1.00 0.00 C ATOM 507 C HIS A 33 0.320 1.442 1.914 1.00 0.00 C ATOM 508 O HIS A 33 -0.500 2.352 2.027 1.00 0.00 O ATOM 509 CB HIS A 33 2.641 2.291 2.215 1.00 0.00 C ATOM 510 CG HIS A 33 3.620 2.694 3.270 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.732 3.966 3.775 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.490 1.937 3.971 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.652 3.934 4.752 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.147 2.717 4.907 1.00 0.00 N ATOM 0 H HIS A 33 2.827 -0.225 2.429 1.00 0.00 H new ATOM 0 HA HIS A 33 1.280 1.801 3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.163 1.768 1.414 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.192 3.182 1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.650 0.879 3.824 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.950 4.792 5.337 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.859 2.418 5.573 1.00 0.00 H new ATOM 522 N TRP A 34 0.195 0.470 1.055 1.00 0.00 N ATOM 523 CA TRP A 34 -0.912 0.322 0.227 1.00 0.00 C ATOM 524 C TRP A 34 -2.091 -0.148 1.080 1.00 0.00 C ATOM 525 O TRP A 34 -2.037 -1.199 1.746 1.00 0.00 O ATOM 526 CB TRP A 34 -0.547 -0.703 -0.799 1.00 0.00 C ATOM 527 CG TRP A 34 0.626 -0.425 -1.626 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.547 0.555 -1.534 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.021 -1.237 -2.660 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.439 0.396 -2.495 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.147 -0.702 -3.220 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.489 -2.355 -3.148 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.785 -1.276 -4.313 1.00 0.00 C ATOM 534 CZ3 TRP A 34 1.087 -2.973 -4.234 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.236 -2.424 -4.811 1.00 0.00 C ATOM 0 H TRP A 34 0.901 -0.255 0.927 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.195 1.253 -0.264 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.384 -1.651 -0.287 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.403 -0.841 -1.460 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.554 1.342 -0.795 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.233 1.014 -2.664 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.400 -2.776 -2.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.671 -0.837 -4.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.664 -3.882 -4.636 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.694 -2.912 -5.659 1.00 0.00 H new ATOM 546 N LYS A 35 -3.116 0.635 1.066 1.00 0.00 N ATOM 547 CA LYS A 35 -4.264 0.457 1.889 1.00 0.00 C ATOM 548 C LYS A 35 -5.179 -0.550 1.283 1.00 0.00 C ATOM 549 O LYS A 35 -5.713 -0.370 0.216 1.00 0.00 O ATOM 550 CB LYS A 35 -4.975 1.793 2.159 1.00 0.00 C ATOM 551 CG LYS A 35 -4.079 2.904 2.727 1.00 0.00 C ATOM 552 CD LYS A 35 -3.472 2.536 4.080 1.00 0.00 C ATOM 553 CE LYS A 35 -2.578 3.658 4.622 1.00 0.00 C ATOM 554 NZ LYS A 35 -3.327 4.919 4.847 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.179 1.450 0.456 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.940 0.076 2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.419 2.146 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.795 1.617 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.278 3.117 2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.663 3.818 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.270 2.329 4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.888 1.621 3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.124 3.336 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.765 3.842 3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.734 5.584 5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.580 5.341 3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.193 4.717 5.386 1.00 0.00 H new ATOM 568 N VAL A 36 -5.334 -1.584 1.981 1.00 0.00 N ATOM 569 CA VAL A 36 -6.085 -2.733 1.542 1.00 0.00 C ATOM 570 C VAL A 36 -7.542 -2.717 2.023 1.00 0.00 C ATOM 571 O VAL A 36 -7.843 -2.336 3.153 1.00 0.00 O ATOM 572 CB VAL A 36 -5.366 -4.043 2.007 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.267 -4.129 3.518 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.993 -5.301 1.414 1.00 0.00 C ATOM 0 H VAL A 36 -4.938 -1.688 2.915 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.122 -2.698 0.453 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.350 -3.987 1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.761 -5.053 3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.700 -3.277 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.268 -4.118 3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.454 -6.179 1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.037 -5.367 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.937 -5.258 0.326 1.00 0.00 H new ATOM 584 N CYS A 37 -8.435 -3.093 1.136 1.00 0.00 N ATOM 585 CA CYS A 37 -9.795 -3.290 1.455 1.00 0.00 C ATOM 586 C CYS A 37 -9.873 -4.741 1.806 1.00 0.00 C ATOM 587 O CYS A 37 -9.599 -5.552 0.951 1.00 0.00 O ATOM 588 CB CYS A 37 -10.650 -3.052 0.215 1.00 0.00 C ATOM 589 SG CYS A 37 -12.450 -3.272 0.460 1.00 0.00 S ATOM 0 H CYS A 37 -8.212 -3.269 0.156 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.141 -2.626 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.469 -2.039 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.320 -3.732 -0.571 1.00 0.00 H new ATOM 594 N PRO A 38 -10.225 -5.100 3.031 1.00 0.00 N ATOM 595 CA PRO A 38 -10.240 -6.503 3.463 1.00 0.00 C ATOM 596 C PRO A 38 -11.135 -7.348 2.558 1.00 0.00 C ATOM 597 O PRO A 38 -10.717 -8.363 2.013 1.00 0.00 O ATOM 598 CB PRO A 38 -10.820 -6.451 4.878 1.00 0.00 C ATOM 599 CG PRO A 38 -10.698 -5.030 5.317 1.00 0.00 C ATOM 600 CD PRO A 38 -10.660 -4.183 4.079 1.00 0.00 C ATOM 0 HA PRO A 38 -9.249 -6.956 3.423 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.861 -6.774 4.886 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.275 -7.115 5.548 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.540 -4.749 5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.794 -4.887 5.909 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.639 -3.759 3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.969 -3.347 4.189 1.00 0.00 H new ATOM 608 N MET A 39 -12.322 -6.838 2.318 1.00 0.00 N ATOM 609 CA MET A 39 -13.346 -7.523 1.546 1.00 0.00 C ATOM 610 C MET A 39 -13.029 -7.579 0.049 1.00 0.00 C ATOM 611 O MET A 39 -13.672 -8.319 -0.689 1.00 0.00 O ATOM 612 CB MET A 39 -14.718 -6.876 1.765 1.00 0.00 C ATOM 613 CG MET A 39 -15.293 -7.011 3.190 1.00 0.00 C ATOM 614 SD MET A 39 -14.317 -6.171 4.477 1.00 0.00 S ATOM 615 CE MET A 39 -14.444 -4.458 3.976 1.00 0.00 C ATOM 0 H MET A 39 -12.612 -5.921 2.657 1.00 0.00 H new ATOM 0 HA MET A 39 -13.365 -8.550 1.910 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.644 -5.816 1.520 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.425 -7.317 1.063 1.00 0.00 H new ATOM 0 HG2 MET A 39 -16.306 -6.609 3.199 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.367 -8.069 3.440 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.793 -3.847 4.601 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.142 -4.361 2.933 1.00 0.00 H new ATOM 0 HE3 MET A 39 -15.475 -4.122 4.088 1.00 0.00 H new ATOM 625 N CYS A 40 -12.081 -6.779 -0.409 1.00 0.00 N ATOM 626 CA CYS A 40 -11.683 -6.836 -1.801 1.00 0.00 C ATOM 627 C CYS A 40 -10.315 -7.468 -1.941 1.00 0.00 C ATOM 628 O CYS A 40 -9.951 -7.952 -2.997 1.00 0.00 O ATOM 629 CB CYS A 40 -11.652 -5.454 -2.389 1.00 0.00 C ATOM 630 SG CYS A 40 -13.168 -4.751 -2.879 1.00 0.00 S ATOM 0 H CYS A 40 -11.580 -6.092 0.155 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.412 -7.444 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.194 -4.788 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.994 -5.474 -3.258 1.00 0.00 H new ATOM 635 N SER A 41 -9.569 -7.431 -0.857 1.00 0.00 N ATOM 636 CA SER A 41 -8.192 -7.882 -0.757 1.00 0.00 C ATOM 637 C SER A 41 -7.281 -7.113 -1.731 1.00 0.00 C ATOM 638 O SER A 41 -6.185 -7.559 -2.086 1.00 0.00 O ATOM 639 CB SER A 41 -8.056 -9.430 -0.833 1.00 0.00 C ATOM 640 OG SER A 41 -8.617 -10.005 -2.016 1.00 0.00 O ATOM 0 H SER A 41 -9.924 -7.066 0.027 1.00 0.00 H new ATOM 0 HA SER A 41 -7.834 -7.636 0.243 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.000 -9.695 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.541 -9.870 0.038 1.00 0.00 H new ATOM 0 HG SER A 41 -8.813 -9.296 -2.663 1.00 0.00 H new ATOM 646 N GLU A 42 -7.715 -5.897 -2.086 1.00 0.00 N ATOM 647 CA GLU A 42 -7.031 -5.080 -2.947 1.00 0.00 C ATOM 648 C GLU A 42 -6.524 -3.928 -2.203 1.00 0.00 C ATOM 649 O GLU A 42 -7.204 -3.343 -1.356 1.00 0.00 O ATOM 650 CB GLU A 42 -7.876 -4.654 -4.111 1.00 0.00 C ATOM 651 CG GLU A 42 -8.109 -5.754 -5.109 1.00 0.00 C ATOM 652 CD GLU A 42 -8.790 -5.270 -6.355 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.096 -4.760 -7.257 1.00 0.00 O ATOM 654 OE2 GLU A 42 -10.032 -5.408 -6.483 1.00 0.00 O1- ATOM 0 H GLU A 42 -8.585 -5.492 -1.741 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.194 -5.636 -3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.838 -4.298 -3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.395 -3.814 -4.612 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.154 -6.207 -5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.715 -6.535 -4.649 1.00 0.00 H new ATOM 661 N GLN A 43 -5.354 -3.676 -2.501 1.00 0.00 N ATOM 662 CA GLN A 43 -4.533 -2.674 -1.913 1.00 0.00 C ATOM 663 C GLN A 43 -4.500 -1.478 -2.814 1.00 0.00 C ATOM 664 O GLN A 43 -4.205 -1.579 -4.009 1.00 0.00 O ATOM 665 CB GLN A 43 -3.163 -3.278 -1.788 1.00 0.00 C ATOM 666 CG GLN A 43 -3.172 -4.517 -0.939 1.00 0.00 C ATOM 667 CD GLN A 43 -1.833 -5.138 -0.788 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.447 -5.987 -1.574 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.105 -4.733 0.210 1.00 0.00 N ATOM 0 H GLN A 43 -4.865 -4.196 -3.230 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.905 -2.353 -0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.781 -3.520 -2.780 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.482 -2.546 -1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.563 -4.269 0.048 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.854 -5.245 -1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.463 -4.021 0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.176 -5.128 0.357 1.00 0.00 H new ATOM 678 N PHE A 44 -4.807 -0.379 -2.251 1.00 0.00 N ATOM 679 CA PHE A 44 -4.863 0.862 -2.931 1.00 0.00 C ATOM 680 C PHE A 44 -3.593 1.636 -2.703 1.00 0.00 C ATOM 681 O PHE A 44 -3.008 1.566 -1.624 1.00 0.00 O ATOM 682 CB PHE A 44 -6.078 1.656 -2.464 1.00 0.00 C ATOM 683 CG PHE A 44 -7.391 1.084 -2.948 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.952 -0.026 -2.335 1.00 0.00 C ATOM 685 CD2 PHE A 44 -8.056 1.646 -4.021 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.139 -0.560 -2.784 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.248 1.117 -4.472 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.788 0.010 -3.853 1.00 0.00 C ATOM 0 H PHE A 44 -5.038 -0.310 -1.260 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.962 0.681 -4.001 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -6.084 1.689 -1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.987 2.684 -2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.450 -0.479 -1.493 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.637 2.511 -4.513 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.560 -1.427 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.758 1.570 -5.310 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.719 -0.408 -4.207 1.00 0.00 H new ATOM 698 N PRO A 45 -3.155 2.378 -3.711 1.00 0.00 N ATOM 699 CA PRO A 45 -1.918 3.137 -3.659 1.00 0.00 C ATOM 700 C PRO A 45 -1.979 4.245 -2.601 1.00 0.00 C ATOM 701 O PRO A 45 -3.064 4.705 -2.232 1.00 0.00 O ATOM 702 CB PRO A 45 -1.832 3.774 -5.064 1.00 0.00 C ATOM 703 CG PRO A 45 -3.235 3.787 -5.551 1.00 0.00 C ATOM 704 CD PRO A 45 -3.851 2.556 -4.994 1.00 0.00 C ATOM 0 HA PRO A 45 -1.064 2.512 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.418 4.781 -5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.188 3.194 -5.724 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.761 4.679 -5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.274 3.789 -6.640 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.926 2.672 -4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.705 1.700 -5.653 1.00 0.00 H new ATOM 712 N PRO A 46 -0.825 4.692 -2.102 1.00 0.00 N ATOM 713 CA PRO A 46 -0.741 5.818 -1.151 1.00 0.00 C ATOM 714 C PRO A 46 -1.292 7.107 -1.783 1.00 0.00 C ATOM 715 O PRO A 46 -1.748 8.019 -1.093 1.00 0.00 O ATOM 716 CB PRO A 46 0.762 5.950 -0.922 1.00 0.00 C ATOM 717 CG PRO A 46 1.273 4.594 -1.206 1.00 0.00 C ATOM 718 CD PRO A 46 0.494 4.114 -2.368 1.00 0.00 C ATOM 0 HA PRO A 46 -1.315 5.655 -0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.205 6.693 -1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.987 6.258 0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.339 4.615 -1.430 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.141 3.937 -0.346 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.911 4.463 -3.313 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.461 3.026 -2.417 1.00 0.00 H new ATOM 726 N ASP A 47 -1.284 7.125 -3.120 1.00 0.00 N ATOM 727 CA ASP A 47 -1.767 8.248 -3.928 1.00 0.00 C ATOM 728 C ASP A 47 -3.283 8.290 -3.983 1.00 0.00 C ATOM 729 O ASP A 47 -3.871 9.204 -4.577 1.00 0.00 O ATOM 730 CB ASP A 47 -1.232 8.170 -5.366 1.00 0.00 C ATOM 731 CG ASP A 47 0.264 8.234 -5.453 1.00 0.00 C ATOM 732 OD1 ASP A 47 0.832 9.349 -5.477 1.00 0.00 O ATOM 733 OD2 ASP A 47 0.904 7.173 -5.509 1.00 0.00 O1- ATOM 0 H ASP A 47 -0.936 6.346 -3.680 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.399 9.153 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.575 7.242 -5.823 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.657 8.988 -5.948 1.00 0.00 H new ATOM 738 N TYR A 48 -3.925 7.311 -3.384 1.00 0.00 N ATOM 739 CA TYR A 48 -5.307 7.242 -3.358 1.00 0.00 C ATOM 740 C TYR A 48 -5.728 8.095 -2.210 1.00 0.00 C ATOM 741 O TYR A 48 -4.960 8.312 -1.258 1.00 0.00 O ATOM 742 CB TYR A 48 -5.746 5.794 -3.146 1.00 0.00 C ATOM 743 CG TYR A 48 -7.049 5.435 -3.793 1.00 0.00 C ATOM 744 CD1 TYR A 48 -7.102 5.250 -5.157 1.00 0.00 C ATOM 745 CD2 TYR A 48 -8.209 5.270 -3.057 1.00 0.00 C ATOM 746 CE1 TYR A 48 -8.270 4.911 -5.783 1.00 0.00 C ATOM 747 CE2 TYR A 48 -9.393 4.924 -3.676 1.00 0.00 C ATOM 748 CZ TYR A 48 -9.416 4.745 -5.046 1.00 0.00 C ATOM 749 OH TYR A 48 -10.589 4.398 -5.680 1.00 0.00 O ATOM 0 H TYR A 48 -3.460 6.542 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.756 7.583 -4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.970 5.133 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.823 5.605 -2.075 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.204 5.375 -5.744 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -8.188 5.413 -1.987 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.290 4.774 -6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.294 4.794 -3.095 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.307 4.318 -5.018 1.00 0.00 H new ATOM 759 N ASP A 49 -6.889 8.533 -2.276 1.00 0.00 N ATOM 760 CA ASP A 49 -7.418 9.441 -1.337 1.00 0.00 C ATOM 761 C ASP A 49 -7.995 8.638 -0.250 1.00 0.00 C ATOM 762 O ASP A 49 -8.761 7.703 -0.522 1.00 0.00 O ATOM 763 CB ASP A 49 -8.519 10.248 -1.959 1.00 0.00 C ATOM 764 CG ASP A 49 -8.889 11.430 -1.123 1.00 0.00 C ATOM 765 OD1 ASP A 49 -8.296 12.495 -1.300 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -9.774 11.315 -0.273 1.00 0.00 O ATOM 0 H ASP A 49 -7.546 8.271 -3.011 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.640 10.117 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.207 10.586 -2.947 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -9.396 9.616 -2.101 1.00 0.00 H new ATOM 771 N GLN A 50 -7.648 8.962 0.949 1.00 0.00 N ATOM 772 CA GLN A 50 -8.131 8.222 2.087 1.00 0.00 C ATOM 773 C GLN A 50 -9.633 8.289 2.188 1.00 0.00 C ATOM 774 O GLN A 50 -10.251 7.336 2.543 1.00 0.00 O ATOM 775 CB GLN A 50 -7.525 8.673 3.393 1.00 0.00 C ATOM 776 CG GLN A 50 -7.862 10.084 3.814 1.00 0.00 C ATOM 777 CD GLN A 50 -7.659 10.261 5.282 1.00 0.00 C ATOM 778 OE1 GLN A 50 -6.590 10.633 5.743 1.00 0.00 O ATOM 779 NE2 GLN A 50 -8.688 9.974 6.037 1.00 0.00 N ATOM 0 H GLN A 50 -7.027 9.739 1.177 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.819 7.192 1.915 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.850 7.991 4.179 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.441 8.583 3.321 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.237 10.790 3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.897 10.308 3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.563 9.667 5.612 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.616 10.057 7.051 1.00 0.00 H new ATOM 788 N GLN A 51 -10.210 9.411 1.819 1.00 0.00 N ATOM 789 CA GLN A 51 -11.649 9.571 1.892 1.00 0.00 C ATOM 790 C GLN A 51 -12.316 8.731 0.828 1.00 0.00 C ATOM 791 O GLN A 51 -13.338 8.108 1.079 1.00 0.00 O ATOM 792 CB GLN A 51 -12.073 11.029 1.765 1.00 0.00 C ATOM 793 CG GLN A 51 -11.518 11.929 2.848 1.00 0.00 C ATOM 794 CD GLN A 51 -11.980 13.364 2.719 1.00 0.00 C ATOM 795 OE1 GLN A 51 -13.078 13.643 2.242 1.00 0.00 O ATOM 796 NE2 GLN A 51 -11.165 14.280 3.138 1.00 0.00 N ATOM 0 H GLN A 51 -9.708 10.226 1.466 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.970 9.230 2.876 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -11.753 11.406 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -13.161 11.083 1.785 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -11.818 11.543 3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -10.429 11.899 2.815 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.260 14.018 3.529 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.428 15.264 3.077 1.00 0.00 H new ATOM 805 N VAL A 52 -11.691 8.652 -0.346 1.00 0.00 N ATOM 806 CA VAL A 52 -12.235 7.852 -1.432 1.00 0.00 C ATOM 807 C VAL A 52 -12.134 6.372 -1.046 1.00 0.00 C ATOM 808 O VAL A 52 -13.023 5.562 -1.349 1.00 0.00 O ATOM 809 CB VAL A 52 -11.484 8.148 -2.766 1.00 0.00 C ATOM 810 CG1 VAL A 52 -11.959 7.265 -3.902 1.00 0.00 C ATOM 811 CG2 VAL A 52 -11.671 9.600 -3.151 1.00 0.00 C ATOM 0 H VAL A 52 -10.816 9.129 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.282 8.108 -1.594 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.429 7.934 -2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.406 7.510 -4.809 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.790 6.219 -3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.023 7.430 -4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.144 9.800 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.733 9.808 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.271 10.239 -2.364 1.00 0.00 H new ATOM 821 N PHE A 53 -11.077 6.065 -0.311 1.00 0.00 N ATOM 822 CA PHE A 53 -10.828 4.739 0.201 1.00 0.00 C ATOM 823 C PHE A 53 -11.814 4.413 1.321 1.00 0.00 C ATOM 824 O PHE A 53 -12.415 3.343 1.319 1.00 0.00 O ATOM 825 CB PHE A 53 -9.379 4.626 0.705 1.00 0.00 C ATOM 826 CG PHE A 53 -9.042 3.293 1.302 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.854 2.191 0.492 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.921 3.143 2.673 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.552 0.964 1.036 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.617 1.919 3.221 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.433 0.827 2.402 1.00 0.00 C ATOM 0 H PHE A 53 -10.361 6.744 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.969 4.018 -0.604 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.700 4.823 -0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.203 5.401 1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.945 2.293 -0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.067 3.996 3.319 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.408 0.108 0.393 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.523 1.814 4.292 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.196 -0.136 2.830 1.00 0.00 H new ATOM 841 N GLU A 54 -11.992 5.354 2.260 1.00 0.00 N ATOM 842 CA GLU A 54 -12.924 5.180 3.370 1.00 0.00 C ATOM 843 C GLU A 54 -14.304 4.898 2.844 1.00 0.00 C ATOM 844 O GLU A 54 -14.946 3.973 3.294 1.00 0.00 O ATOM 845 CB GLU A 54 -12.973 6.400 4.313 1.00 0.00 C ATOM 846 CG GLU A 54 -11.715 6.664 5.136 1.00 0.00 C ATOM 847 CD GLU A 54 -11.269 5.457 5.911 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.984 5.039 6.847 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -10.201 4.915 5.615 1.00 0.00 O ATOM 0 H GLU A 54 -11.497 6.246 2.267 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.560 4.335 3.954 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -13.185 7.287 3.716 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.810 6.270 4.999 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.911 6.983 4.472 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -11.903 7.486 5.827 1.00 0.00 H new ATOM 856 N ARG A 55 -14.729 5.673 1.845 1.00 0.00 N ATOM 857 CA ARG A 55 -16.035 5.463 1.208 1.00 0.00 C ATOM 858 C ARG A 55 -16.130 4.072 0.621 1.00 0.00 C ATOM 859 O ARG A 55 -17.108 3.365 0.851 1.00 0.00 O ATOM 860 CB ARG A 55 -16.332 6.517 0.126 1.00 0.00 C ATOM 861 CG ARG A 55 -17.042 7.794 0.603 1.00 0.00 C ATOM 862 CD ARG A 55 -16.281 8.519 1.691 1.00 0.00 C ATOM 863 NE ARG A 55 -16.891 9.808 2.031 1.00 0.00 N ATOM 864 CZ ARG A 55 -16.491 10.606 3.025 1.00 0.00 C ATOM 865 NH1 ARG A 55 -15.651 10.148 3.951 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -16.991 11.828 3.136 1.00 0.00 N ATOM 0 H ARG A 55 -14.192 6.450 1.459 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.788 5.572 1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -15.390 6.803 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.944 6.052 -0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -17.181 8.465 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -18.035 7.536 0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -16.240 7.893 2.582 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.253 8.680 1.367 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.681 10.119 1.466 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.312 9.187 3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.346 10.758 4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -17.681 12.160 2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.685 12.437 3.895 1.00 0.00 H new ATOM 880 N HIS A 56 -15.090 3.672 -0.094 1.00 0.00 N ATOM 881 CA HIS A 56 -15.033 2.360 -0.706 1.00 0.00 C ATOM 882 C HIS A 56 -15.184 1.271 0.350 1.00 0.00 C ATOM 883 O HIS A 56 -16.065 0.450 0.256 1.00 0.00 O ATOM 884 CB HIS A 56 -13.720 2.189 -1.506 1.00 0.00 C ATOM 885 CG HIS A 56 -13.475 0.801 -2.056 1.00 0.00 C ATOM 886 ND1 HIS A 56 -14.085 0.288 -3.176 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.654 -0.179 -1.596 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.633 -0.972 -3.350 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.756 -1.305 -2.407 1.00 0.00 N ATOM 0 H HIS A 56 -14.266 4.248 -0.264 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.864 2.266 -1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.725 2.895 -2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.883 2.460 -0.862 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.758 0.773 -3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.016 -0.096 -0.728 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.943 -1.626 -4.152 1.00 0.00 H new ATOM 897 N VAL A 57 -14.401 1.352 1.394 1.00 0.00 N ATOM 898 CA VAL A 57 -14.380 0.324 2.421 1.00 0.00 C ATOM 899 C VAL A 57 -15.684 0.321 3.187 1.00 0.00 C ATOM 900 O VAL A 57 -16.260 -0.744 3.459 1.00 0.00 O ATOM 901 CB VAL A 57 -13.195 0.523 3.379 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.221 -0.498 4.498 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.898 0.418 2.619 1.00 0.00 C ATOM 0 H VAL A 57 -13.759 2.127 1.563 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.258 -0.642 1.931 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.277 1.516 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.371 -0.333 5.160 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.147 -0.395 5.063 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.163 -1.501 4.076 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.062 0.560 3.304 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.825 -0.567 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.867 1.185 1.845 1.00 0.00 H new ATOM 913 N GLN A 58 -16.174 1.515 3.476 1.00 0.00 N ATOM 914 CA GLN A 58 -17.428 1.690 4.154 1.00 0.00 C ATOM 915 C GLN A 58 -18.552 1.000 3.435 1.00 0.00 C ATOM 916 O GLN A 58 -19.304 0.335 4.058 1.00 0.00 O ATOM 917 CB GLN A 58 -17.765 3.167 4.386 1.00 0.00 C ATOM 918 CG GLN A 58 -17.041 3.845 5.558 1.00 0.00 C ATOM 919 CD GLN A 58 -17.598 3.500 6.951 1.00 0.00 C ATOM 920 OE1 GLN A 58 -17.533 4.319 7.861 1.00 0.00 O ATOM 921 NE2 GLN A 58 -18.139 2.314 7.137 1.00 0.00 N ATOM 0 H GLN A 58 -15.703 2.389 3.242 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.312 1.222 5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.536 3.719 3.475 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.839 3.253 4.549 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.988 3.567 5.525 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -17.090 4.925 5.420 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -18.183 1.647 6.366 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -18.514 2.062 8.052 1.00 0.00 H new ATOM 930 N THR A 59 -18.610 1.098 2.120 1.00 0.00 N ATOM 931 CA THR A 59 -19.711 0.496 1.348 1.00 0.00 C ATOM 932 C THR A 59 -19.761 -1.027 1.478 1.00 0.00 C ATOM 933 O THR A 59 -20.804 -1.626 1.307 1.00 0.00 O ATOM 934 CB THR A 59 -19.706 0.883 -0.154 1.00 0.00 C ATOM 935 OG1 THR A 59 -18.498 0.454 -0.805 1.00 0.00 O ATOM 936 CG2 THR A 59 -19.881 2.371 -0.338 1.00 0.00 C ATOM 0 H THR A 59 -17.915 1.585 1.554 1.00 0.00 H new ATOM 0 HA THR A 59 -20.609 0.919 1.798 1.00 0.00 H new ATOM 0 HB THR A 59 -20.550 0.370 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.752 0.497 -0.171 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.873 2.610 -1.402 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.831 2.682 0.097 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.065 2.897 0.158 1.00 0.00 H new ATOM 944 N HIS A 60 -18.639 -1.637 1.814 1.00 0.00 N ATOM 945 CA HIS A 60 -18.592 -3.084 1.999 1.00 0.00 C ATOM 946 C HIS A 60 -19.241 -3.452 3.344 1.00 0.00 C ATOM 947 O HIS A 60 -19.694 -4.570 3.549 1.00 0.00 O ATOM 948 CB HIS A 60 -17.142 -3.608 1.938 1.00 0.00 C ATOM 949 CG HIS A 60 -16.459 -3.492 0.589 1.00 0.00 C ATOM 950 ND1 HIS A 60 -16.063 -4.572 -0.170 1.00 0.00 N ATOM 951 CD2 HIS A 60 -16.088 -2.399 -0.111 1.00 0.00 C ATOM 952 CE1 HIS A 60 -15.457 -4.104 -1.277 1.00 0.00 C ATOM 953 NE2 HIS A 60 -15.477 -2.782 -1.298 1.00 0.00 N ATOM 0 H HIS A 60 -17.750 -1.160 1.965 1.00 0.00 H new ATOM 0 HA HIS A 60 -19.148 -3.556 1.189 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -16.548 -3.066 2.674 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -17.141 -4.656 2.237 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.204 -5.554 0.066 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -16.243 -1.378 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -15.015 -4.723 -2.043 1.00 0.00 H new ATOM 961 N PHE A 61 -19.288 -2.486 4.240 1.00 0.00 N ATOM 962 CA PHE A 61 -19.886 -2.658 5.562 1.00 0.00 C ATOM 963 C PHE A 61 -21.261 -1.992 5.630 1.00 0.00 C ATOM 964 O PHE A 61 -22.167 -2.455 6.313 1.00 0.00 O ATOM 965 CB PHE A 61 -18.991 -2.003 6.630 1.00 0.00 C ATOM 966 CG PHE A 61 -17.682 -2.685 6.895 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.646 -3.943 7.474 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.486 -2.055 6.599 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.443 -4.561 7.750 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.281 -2.668 6.870 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.258 -3.922 7.448 1.00 0.00 C ATOM 0 H PHE A 61 -18.912 -1.552 4.077 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.986 -3.728 5.744 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.789 -0.976 6.327 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.550 -1.955 7.565 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.571 -4.447 7.713 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.497 -1.072 6.151 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.429 -5.542 8.201 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.355 -2.167 6.630 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.314 -4.401 7.663 1.00 0.00 H new ATOM 981 N ASP A 62 -21.390 -0.922 4.899 1.00 0.00 N ATOM 982 CA ASP A 62 -22.531 -0.008 4.917 1.00 0.00 C ATOM 983 C ASP A 62 -23.397 -0.255 3.721 1.00 0.00 C ATOM 984 O ASP A 62 -24.106 0.628 3.286 1.00 0.00 O ATOM 985 CB ASP A 62 -22.044 1.422 4.871 1.00 0.00 C ATOM 986 CG ASP A 62 -23.061 2.417 5.374 1.00 0.00 C ATOM 987 OD1 ASP A 62 -23.287 2.482 6.601 1.00 0.00 O ATOM 988 OD2 ASP A 62 -23.614 3.174 4.575 1.00 0.00 O1- ATOM 0 H ASP A 62 -20.672 -0.635 4.234 1.00 0.00 H new ATOM 0 HA ASP A 62 -23.100 -0.177 5.831 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.136 1.508 5.468 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -21.776 1.674 3.845 1.00 0.00 H new ATOM 993 N GLN A 63 -23.209 -1.419 3.117 1.00 0.00 N ATOM 994 CA GLN A 63 -23.877 -1.916 1.867 1.00 0.00 C ATOM 995 C GLN A 63 -25.436 -1.718 1.752 1.00 0.00 C ATOM 996 O GLN A 63 -26.085 -2.362 0.944 1.00 0.00 O ATOM 997 CB GLN A 63 -23.525 -3.390 1.648 1.00 0.00 C ATOM 998 CG GLN A 63 -24.013 -4.318 2.743 1.00 0.00 C ATOM 999 CD GLN A 63 -23.724 -5.779 2.459 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -24.488 -6.662 2.870 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -22.647 -6.063 1.763 1.00 0.00 N ATOM 0 H GLN A 63 -22.550 -2.103 3.489 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.477 -1.273 1.083 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -23.948 -3.715 0.697 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -22.442 -3.484 1.564 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -23.542 -4.037 3.685 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -25.087 -4.185 2.872 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -22.037 -5.313 1.438 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -22.421 -7.034 1.547 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.989 -0.780 2.478 1.00 0.00 N ATOM 1011 CA ASN A 64 -27.394 -0.397 2.336 1.00 0.00 C ATOM 1012 C ASN A 64 -27.513 0.506 1.136 1.00 0.00 C ATOM 1013 O ASN A 64 -28.601 0.849 0.692 1.00 0.00 O ATOM 1014 CB ASN A 64 -27.958 0.335 3.571 1.00 0.00 C ATOM 1015 CG ASN A 64 -28.259 -0.561 4.752 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -29.351 -1.136 4.839 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -27.354 -0.644 5.689 1.00 0.00 N ATOM 0 H ASN A 64 -25.486 -0.251 3.190 1.00 0.00 H new ATOM 0 HA ASN A 64 -27.975 -1.312 2.222 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -27.244 1.097 3.883 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -28.872 0.854 3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -27.536 -1.197 6.527 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -26.464 -0.156 5.583 1.00 0.00 H new ATOM 1024 N VAL A 65 -26.357 0.900 0.610 1.00 0.00 N ATOM 1025 CA VAL A 65 -26.273 1.712 -0.594 1.00 0.00 C ATOM 1026 C VAL A 65 -26.608 0.878 -1.817 1.00 0.00 C ATOM 1027 O VAL A 65 -26.845 1.397 -2.910 1.00 0.00 O ATOM 1028 CB VAL A 65 -24.885 2.392 -0.761 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -24.611 3.344 0.392 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -23.768 1.352 -0.860 1.00 0.00 C ATOM 0 H VAL A 65 -25.450 0.663 1.011 1.00 0.00 H new ATOM 0 HA VAL A 65 -27.006 2.512 -0.492 1.00 0.00 H new ATOM 0 HB VAL A 65 -24.906 2.962 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -23.635 3.809 0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -25.380 4.116 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -24.621 2.791 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -22.809 1.858 -0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -23.752 0.748 0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -23.945 0.708 -1.722 1.00 0.00 H new ATOM 1040 N LEU A 66 -26.656 -0.405 -1.598 1.00 0.00 N ATOM 1041 CA LEU A 66 -27.005 -1.360 -2.617 1.00 0.00 C ATOM 1042 C LEU A 66 -28.512 -1.381 -2.705 1.00 0.00 C ATOM 1043 O LEU A 66 -29.191 -2.055 -1.900 1.00 0.00 O ATOM 1044 CB LEU A 66 -26.477 -2.764 -2.279 1.00 0.00 C ATOM 1045 CG LEU A 66 -24.968 -2.893 -2.020 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -24.616 -4.331 -1.713 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -24.160 -2.398 -3.202 1.00 0.00 C ATOM 0 H LEU A 66 -26.451 -0.826 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 66 -26.554 -1.072 -3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -27.005 -3.122 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -26.739 -3.432 -3.099 1.00 0.00 H new ATOM 0 HG LEU A 66 -24.719 -2.270 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -23.544 -4.412 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -25.160 -4.658 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -24.889 -4.961 -2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -23.097 -2.503 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -24.410 -2.985 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -24.390 -1.349 -3.386 1.00 0.00 H new ATOM 1059 N ASN A 67 -29.019 -0.590 -3.623 1.00 0.00 N ATOM 1060 CA ASN A 67 -30.445 -0.356 -3.811 1.00 0.00 C ATOM 1061 C ASN A 67 -30.602 0.656 -4.917 1.00 0.00 C ATOM 1062 O ASN A 67 -31.459 0.543 -5.789 1.00 0.00 O ATOM 1063 CB ASN A 67 -31.071 0.225 -2.516 1.00 0.00 C ATOM 1064 CG ASN A 67 -32.576 0.444 -2.602 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -33.360 -0.458 -2.318 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -32.991 1.638 -2.929 1.00 0.00 N ATOM 0 H ASN A 67 -28.438 -0.073 -4.283 1.00 0.00 H new ATOM 0 HA ASN A 67 -30.944 -1.294 -4.055 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -30.859 -0.450 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -30.588 1.175 -2.285 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -33.990 1.842 -2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -32.316 2.367 -3.160 1.00 0.00 H new ATOM 1073 N PHE A 68 -29.725 1.636 -4.887 1.00 0.00 N ATOM 1074 CA PHE A 68 -29.766 2.748 -5.804 1.00 0.00 C ATOM 1075 C PHE A 68 -29.133 2.387 -7.134 1.00 0.00 C ATOM 1076 O PHE A 68 -27.903 2.324 -7.254 1.00 0.00 O ATOM 1077 CB PHE A 68 -29.061 3.963 -5.195 1.00 0.00 C ATOM 1078 CG PHE A 68 -29.643 4.404 -3.883 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -30.708 5.282 -3.844 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -29.124 3.933 -2.690 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -31.245 5.684 -2.638 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -29.655 4.328 -1.486 1.00 0.00 C ATOM 1083 CZ PHE A 68 -30.715 5.204 -1.457 1.00 0.00 C ATOM 0 H PHE A 68 -28.957 1.681 -4.218 1.00 0.00 H new ATOM 0 HA PHE A 68 -30.812 2.997 -5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -28.006 3.727 -5.053 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -29.110 4.792 -5.901 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -31.125 5.658 -4.767 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -28.291 3.246 -2.705 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -32.077 6.372 -2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -29.240 3.951 -0.563 1.00 0.00 H new ATOM 0 HZ PHE A 68 -31.132 5.516 -0.511 1.00 0.00 H new ATOM 1093 N ASP A 69 -29.957 2.108 -8.096 1.00 0.00 N ATOM 1094 CA ASP A 69 -29.501 1.808 -9.430 1.00 0.00 C ATOM 1095 C ASP A 69 -29.723 3.024 -10.277 1.00 0.00 C ATOM 1096 O ASP A 69 -30.821 3.200 -10.815 1.00 0.00 O ATOM 1097 CB ASP A 69 -30.238 0.607 -10.020 1.00 0.00 C ATOM 1098 CG ASP A 69 -29.740 0.236 -11.401 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -28.613 -0.280 -11.511 1.00 0.00 O1- ATOM 1100 OD2 ASP A 69 -30.459 0.443 -12.406 1.00 0.00 O ATOM 1101 OXT ASP A 69 -28.824 3.883 -10.331 1.00 0.00 O ATOM 0 H ASP A 69 -30.970 2.080 -7.984 1.00 0.00 H new ATOM 0 HA ASP A 69 -28.443 1.547 -9.401 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -30.121 -0.248 -9.354 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -31.304 0.829 -10.070 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 7.145 2.922 4.638 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.513 -2.935 -1.547 1.00 0.00 ZN