USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=16 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 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 56 HIS : no HD1:sc= -0.436 K(o=-10,f=-4.4) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -10! C(o=-10!,f=-4.4!) USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.18 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.581 K(o=-0.58,f=-1.4) USER MOD Single : A 4 MET CE :methyl -142:sc= -1.29 (180deg=-3.74!) USER MOD Single : A 7 HIS : no HD1:sc=-0.00931 X(o=-0.0093,f=-0.0093) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0983) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0.642 (180deg=0.574) USER MOD Single : A 16 MET CE :methyl 166:sc= -0.0229 (180deg=-0.285) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.335 X(o=0.33,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 1.23 (180deg=1.13) USER MOD Single : A 29 HIS : no HE2:sc= -1.97 K(o=-2,f=-3.9!) USER MOD Single : A 32 SER OG : rot -23:sc= 0.053 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 1.2 (180deg=0.994) USER MOD Single : A 39 MET CE :methyl -177:sc= -2.08 (180deg=-2.34) USER MOD Single : A 41 SER OG : rot -43:sc= 0.192 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.603 K(o=-0.6,f=0) USER MOD Single : A 58 GLN : amide:sc= -3.52! K(o=-3.5!,f=-0.47) USER MOD Single : A 59 THR OG1 : rot -16:sc= 1.2 USER MOD Single : A 63 GLN : amide:sc= -0.223 K(o=-0.22,f=-3.9!) USER MOD Single : A 64 ASN : amide:sc= -0.0448 X(o=-0.045,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 35.078 4.740 -2.823 1.00 0.00 N ATOM 2 CA GLY A 1 34.199 4.242 -3.874 1.00 0.00 C ATOM 3 C GLY A 1 32.803 4.760 -3.682 1.00 0.00 C ATOM 4 O GLY A 1 32.588 5.633 -2.840 1.00 0.00 O ATOM 0 H1 GLY A 1 35.886 5.235 -3.252 1.00 0.00 H new ATOM 0 H2 GLY A 1 34.552 5.398 -2.214 1.00 0.00 H new ATOM 0 H3 GLY A 1 35.424 3.942 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 34.577 4.551 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 1 34.193 3.152 -3.865 1.00 0.00 H new ATOM 10 N PRO A 2 31.830 4.272 -4.443 1.00 0.00 N ATOM 11 CA PRO A 2 30.464 4.699 -4.309 1.00 0.00 C ATOM 12 C PRO A 2 29.746 3.892 -3.240 1.00 0.00 C ATOM 13 O PRO A 2 29.750 2.650 -3.274 1.00 0.00 O ATOM 14 CB PRO A 2 29.851 4.431 -5.695 1.00 0.00 C ATOM 15 CG PRO A 2 30.852 3.591 -6.441 1.00 0.00 C ATOM 16 CD PRO A 2 31.972 3.257 -5.489 1.00 0.00 C ATOM 0 HA PRO A 2 30.381 5.743 -4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 2 28.897 3.912 -5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 2 29.657 5.365 -6.222 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.384 2.680 -6.815 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.235 4.131 -7.307 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.873 2.248 -5.088 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.946 3.313 -5.976 1.00 0.00 H new ATOM 24 N HIS A 3 29.182 4.568 -2.272 1.00 0.00 N ATOM 25 CA HIS A 3 28.472 3.879 -1.243 1.00 0.00 C ATOM 26 C HIS A 3 27.066 3.520 -1.739 1.00 0.00 C ATOM 27 O HIS A 3 26.880 2.441 -2.305 1.00 0.00 O ATOM 28 CB HIS A 3 28.455 4.684 0.076 1.00 0.00 C ATOM 29 CG HIS A 3 27.860 3.950 1.247 1.00 0.00 C ATOM 30 ND1 HIS A 3 26.702 4.333 1.888 1.00 0.00 N ATOM 31 CD2 HIS A 3 28.304 2.854 1.908 1.00 0.00 C ATOM 32 CE1 HIS A 3 26.480 3.485 2.896 1.00 0.00 C ATOM 33 NE2 HIS A 3 27.427 2.560 2.956 1.00 0.00 N ATOM 0 H HIS A 3 29.204 5.584 -2.181 1.00 0.00 H new ATOM 0 HA HIS A 3 28.992 2.949 -1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 3 29.477 4.972 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 3 27.894 5.605 -0.082 1.00 0.00 H new ATOM 0 HD2 HIS A 3 29.195 2.295 1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 3 25.640 3.545 3.572 1.00 0.00 H new ATOM 0 HE2 HIS A 3 27.501 1.794 3.626 1.00 0.00 H new ATOM 41 N MET A 4 26.088 4.448 -1.562 1.00 0.00 N ATOM 42 CA MET A 4 24.664 4.267 -1.980 1.00 0.00 C ATOM 43 C MET A 4 24.145 2.873 -1.537 1.00 0.00 C ATOM 44 O MET A 4 23.214 2.315 -2.097 1.00 0.00 O ATOM 45 CB MET A 4 24.556 4.456 -3.512 1.00 0.00 C ATOM 46 CG MET A 4 23.135 4.570 -4.104 1.00 0.00 C ATOM 47 SD MET A 4 22.280 6.175 -3.818 1.00 0.00 S ATOM 48 CE MET A 4 21.883 6.164 -2.058 1.00 0.00 C ATOM 0 H MET A 4 26.263 5.351 -1.122 1.00 0.00 H new ATOM 0 HA MET A 4 24.038 5.015 -1.494 1.00 0.00 H new ATOM 0 HB2 MET A 4 25.109 5.355 -3.782 1.00 0.00 H new ATOM 0 HB3 MET A 4 25.058 3.616 -3.993 1.00 0.00 H new ATOM 0 HG2 MET A 4 23.194 4.397 -5.179 1.00 0.00 H new ATOM 0 HG3 MET A 4 22.521 3.772 -3.685 1.00 0.00 H new ATOM 0 HE1 MET A 4 20.904 6.618 -1.903 1.00 0.00 H new ATOM 0 HE2 MET A 4 21.868 5.136 -1.695 1.00 0.00 H new ATOM 0 HE3 MET A 4 22.637 6.731 -1.511 1.00 0.00 H new ATOM 58 N ASP A 5 24.703 2.402 -0.443 1.00 0.00 N ATOM 59 CA ASP A 5 24.540 1.026 -0.001 1.00 0.00 C ATOM 60 C ASP A 5 23.338 0.867 0.901 1.00 0.00 C ATOM 61 O ASP A 5 23.015 -0.220 1.352 1.00 0.00 O ATOM 62 CB ASP A 5 25.833 0.590 0.689 1.00 0.00 C ATOM 63 CG ASP A 5 25.966 -0.892 0.888 1.00 0.00 C ATOM 64 OD1 ASP A 5 26.072 -1.626 -0.126 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 26.023 -1.346 2.040 1.00 0.00 O ATOM 0 H ASP A 5 25.289 2.965 0.173 1.00 0.00 H new ATOM 0 HA ASP A 5 24.352 0.384 -0.861 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.680 0.942 0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.894 1.081 1.660 1.00 0.00 H new ATOM 70 N VAL A 6 22.633 1.948 1.083 1.00 0.00 N ATOM 71 CA VAL A 6 21.469 1.994 1.912 1.00 0.00 C ATOM 72 C VAL A 6 20.470 2.763 1.122 1.00 0.00 C ATOM 73 O VAL A 6 20.027 3.856 1.482 1.00 0.00 O ATOM 74 CB VAL A 6 21.719 2.646 3.318 1.00 0.00 C ATOM 75 CG1 VAL A 6 20.490 2.509 4.222 1.00 0.00 C ATOM 76 CG2 VAL A 6 22.939 2.037 4.000 1.00 0.00 C ATOM 0 H VAL A 6 22.860 2.842 0.647 1.00 0.00 H new ATOM 0 HA VAL A 6 21.131 0.986 2.153 1.00 0.00 H new ATOM 0 HB VAL A 6 21.908 3.706 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.696 2.970 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.639 3.006 3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.260 1.453 4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 6 23.086 2.509 4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 6 22.783 0.967 4.136 1.00 0.00 H new ATOM 0 HG23 VAL A 6 23.821 2.199 3.380 1.00 0.00 H new ATOM 86 N HIS A 7 20.218 2.233 -0.042 1.00 0.00 N ATOM 87 CA HIS A 7 19.294 2.823 -0.962 1.00 0.00 C ATOM 88 C HIS A 7 17.955 2.107 -0.815 1.00 0.00 C ATOM 89 O HIS A 7 16.939 2.458 -1.425 1.00 0.00 O ATOM 90 CB HIS A 7 19.859 2.729 -2.398 1.00 0.00 C ATOM 91 CG HIS A 7 19.024 3.358 -3.482 1.00 0.00 C ATOM 92 ND1 HIS A 7 18.424 2.644 -4.491 1.00 0.00 N ATOM 93 CD2 HIS A 7 18.739 4.660 -3.726 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.809 3.496 -5.305 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.969 4.749 -4.886 1.00 0.00 N ATOM 0 H HIS A 7 20.652 1.374 -0.379 1.00 0.00 H new ATOM 0 HA HIS A 7 19.144 3.881 -0.749 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.844 3.195 -2.410 1.00 0.00 H new ATOM 0 HB3 HIS A 7 20.001 1.676 -2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 7 19.057 5.495 -3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 7 17.255 3.210 -6.187 1.00 0.00 H new ATOM 0 HE2 HIS A 7 17.605 5.597 -5.322 1.00 0.00 H new ATOM 103 N LYS A 8 17.972 1.144 0.054 1.00 0.00 N ATOM 104 CA LYS A 8 16.844 0.300 0.302 1.00 0.00 C ATOM 105 C LYS A 8 15.938 0.924 1.331 1.00 0.00 C ATOM 106 O LYS A 8 16.212 0.896 2.525 1.00 0.00 O ATOM 107 CB LYS A 8 17.291 -1.103 0.744 1.00 0.00 C ATOM 108 CG LYS A 8 18.248 -1.772 -0.229 1.00 0.00 C ATOM 109 CD LYS A 8 17.645 -1.902 -1.623 1.00 0.00 C ATOM 110 CE LYS A 8 18.654 -2.448 -2.621 1.00 0.00 C ATOM 111 NZ LYS A 8 19.145 -3.780 -2.242 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.788 0.918 0.623 1.00 0.00 H new ATOM 0 HA LYS A 8 16.286 0.193 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.770 -1.032 1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.411 -1.734 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.171 -1.194 -0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.513 -2.761 0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.777 -2.561 -1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.291 -0.927 -1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.195 -2.499 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.496 -1.760 -2.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.723 -4.169 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.723 -3.705 -1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.337 -4.410 -2.063 1.00 0.00 H new ATOM 125 N LYS A 9 14.935 1.563 0.840 1.00 0.00 N ATOM 126 CA LYS A 9 13.873 2.133 1.638 1.00 0.00 C ATOM 127 C LYS A 9 12.594 1.738 0.998 1.00 0.00 C ATOM 128 O LYS A 9 12.542 1.605 -0.218 1.00 0.00 O ATOM 129 CB LYS A 9 13.831 3.675 1.667 1.00 0.00 C ATOM 130 CG LYS A 9 15.028 4.449 2.160 1.00 0.00 C ATOM 131 CD LYS A 9 16.104 4.568 1.116 1.00 0.00 C ATOM 132 CE LYS A 9 16.913 5.815 1.351 1.00 0.00 C ATOM 133 NZ LYS A 9 16.121 7.051 1.093 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.814 1.716 -0.161 1.00 0.00 H new ATOM 0 HA LYS A 9 14.036 1.776 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.620 4.014 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.980 3.965 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.711 5.446 2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.436 3.958 3.044 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.752 3.692 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.657 4.597 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.275 5.824 2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.791 5.805 0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.734 7.885 1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.740 7.024 0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.336 7.108 1.773 1.00 0.00 H new ATOM 147 N CYS A 10 11.595 1.502 1.797 1.00 0.00 N ATOM 148 CA CYS A 10 10.250 1.329 1.309 1.00 0.00 C ATOM 149 C CYS A 10 9.842 2.695 0.781 1.00 0.00 C ATOM 150 O CYS A 10 9.624 3.593 1.579 1.00 0.00 O ATOM 151 CB CYS A 10 9.377 0.940 2.489 1.00 0.00 C ATOM 152 SG CYS A 10 7.597 0.665 2.188 1.00 0.00 S ATOM 0 H CYS A 10 11.686 1.423 2.810 1.00 0.00 H new ATOM 0 HA CYS A 10 10.160 0.564 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.787 0.027 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.471 1.720 3.245 1.00 0.00 H new ATOM 157 N PRO A 11 9.730 2.877 -0.551 1.00 0.00 N ATOM 158 CA PRO A 11 9.547 4.206 -1.180 1.00 0.00 C ATOM 159 C PRO A 11 8.334 4.992 -0.675 1.00 0.00 C ATOM 160 O PRO A 11 8.237 6.193 -0.882 1.00 0.00 O ATOM 161 CB PRO A 11 9.405 3.898 -2.681 1.00 0.00 C ATOM 162 CG PRO A 11 9.140 2.429 -2.768 1.00 0.00 C ATOM 163 CD PRO A 11 9.779 1.804 -1.569 1.00 0.00 C ATOM 0 HA PRO A 11 10.390 4.852 -0.935 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.589 4.470 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.312 4.165 -3.223 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.069 2.230 -2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.555 2.015 -3.687 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.237 0.916 -1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.803 1.494 -1.776 1.00 0.00 H new ATOM 171 N LEU A 12 7.433 4.319 0.003 1.00 0.00 N ATOM 172 CA LEU A 12 6.229 4.954 0.466 1.00 0.00 C ATOM 173 C LEU A 12 6.401 5.517 1.887 1.00 0.00 C ATOM 174 O LEU A 12 5.907 6.599 2.183 1.00 0.00 O ATOM 175 CB LEU A 12 5.032 3.990 0.431 1.00 0.00 C ATOM 176 CG LEU A 12 4.833 3.120 -0.831 1.00 0.00 C ATOM 177 CD1 LEU A 12 5.061 3.881 -2.135 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.645 1.841 -0.778 1.00 0.00 C ATOM 0 H LEU A 12 7.515 3.331 0.244 1.00 0.00 H new ATOM 0 HA LEU A 12 6.028 5.781 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.118 3.321 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.126 4.578 0.576 1.00 0.00 H new ATOM 0 HG LEU A 12 3.780 2.839 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.905 3.210 -2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.360 4.713 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.081 4.264 -2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.473 1.263 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.704 2.086 -0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.343 1.254 0.089 1.00 0.00 H new ATOM 190 N CYS A 13 7.107 4.787 2.763 1.00 0.00 N ATOM 191 CA CYS A 13 7.257 5.257 4.158 1.00 0.00 C ATOM 192 C CYS A 13 8.688 5.679 4.469 1.00 0.00 C ATOM 193 O CYS A 13 8.979 6.235 5.542 1.00 0.00 O ATOM 194 CB CYS A 13 6.809 4.192 5.152 1.00 0.00 C ATOM 195 SG CYS A 13 7.786 2.667 5.161 1.00 0.00 S ATOM 0 H CYS A 13 7.568 3.903 2.549 1.00 0.00 H new ATOM 0 HA CYS A 13 6.614 6.131 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.832 4.623 6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.771 3.936 4.939 1.00 0.00 H new ATOM 200 N GLU A 14 9.566 5.366 3.549 1.00 0.00 N ATOM 201 CA GLU A 14 10.989 5.648 3.629 1.00 0.00 C ATOM 202 C GLU A 14 11.712 4.876 4.721 1.00 0.00 C ATOM 203 O GLU A 14 12.827 5.236 5.107 1.00 0.00 O ATOM 204 CB GLU A 14 11.271 7.136 3.684 1.00 0.00 C ATOM 205 CG GLU A 14 11.286 7.785 2.319 1.00 0.00 C ATOM 206 CD GLU A 14 12.411 7.237 1.463 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.596 7.457 1.806 1.00 0.00 O ATOM 208 OE2 GLU A 14 12.135 6.588 0.440 1.00 0.00 O1- ATOM 0 H GLU A 14 9.304 4.888 2.687 1.00 0.00 H new ATOM 0 HA GLU A 14 11.413 5.275 2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.516 7.621 4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.233 7.300 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.331 7.614 1.822 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.400 8.864 2.428 1.00 0.00 H new ATOM 215 N LEU A 15 11.097 3.795 5.188 1.00 0.00 N ATOM 216 CA LEU A 15 11.739 2.918 6.146 1.00 0.00 C ATOM 217 C LEU A 15 12.939 2.306 5.479 1.00 0.00 C ATOM 218 O LEU A 15 12.812 1.673 4.422 1.00 0.00 O ATOM 219 CB LEU A 15 10.812 1.801 6.598 1.00 0.00 C ATOM 220 CG LEU A 15 11.383 0.879 7.671 1.00 0.00 C ATOM 221 CD1 LEU A 15 11.414 1.559 9.015 1.00 0.00 C ATOM 222 CD2 LEU A 15 10.622 -0.406 7.742 1.00 0.00 C ATOM 0 H LEU A 15 10.156 3.510 4.916 1.00 0.00 H new ATOM 0 HA LEU A 15 12.016 3.501 7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.891 2.245 6.975 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.543 1.199 5.730 1.00 0.00 H new ATOM 0 HG LEU A 15 12.410 0.645 7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.826 0.877 9.759 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.037 2.451 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.401 1.842 9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.053 -1.042 8.516 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.579 -0.198 7.982 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.679 -0.916 6.780 1.00 0.00 H new ATOM 234 N MET A 16 14.067 2.489 6.080 1.00 0.00 N ATOM 235 CA MET A 16 15.309 2.054 5.503 1.00 0.00 C ATOM 236 C MET A 16 15.596 0.629 5.921 1.00 0.00 C ATOM 237 O MET A 16 15.209 0.198 7.019 1.00 0.00 O ATOM 238 CB MET A 16 16.453 2.982 5.923 1.00 0.00 C ATOM 239 CG MET A 16 16.859 2.854 7.386 1.00 0.00 C ATOM 240 SD MET A 16 18.234 3.931 7.855 1.00 0.00 S ATOM 241 CE MET A 16 17.489 5.552 7.674 1.00 0.00 C ATOM 0 H MET A 16 14.161 2.945 6.988 1.00 0.00 H new ATOM 0 HA MET A 16 15.227 2.092 4.417 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.321 2.775 5.298 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.159 4.013 5.729 1.00 0.00 H new ATOM 0 HG2 MET A 16 15.998 3.084 8.014 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.134 1.819 7.588 1.00 0.00 H new ATOM 0 HE1 MET A 16 18.119 6.298 8.158 1.00 0.00 H new ATOM 0 HE2 MET A 16 17.391 5.791 6.615 1.00 0.00 H new ATOM 0 HE3 MET A 16 16.503 5.553 8.139 1.00 0.00 H new ATOM 251 N PHE A 17 16.245 -0.095 5.066 1.00 0.00 N ATOM 252 CA PHE A 17 16.569 -1.470 5.306 1.00 0.00 C ATOM 253 C PHE A 17 18.069 -1.656 5.210 1.00 0.00 C ATOM 254 O PHE A 17 18.758 -0.805 4.639 1.00 0.00 O ATOM 255 CB PHE A 17 15.881 -2.358 4.261 1.00 0.00 C ATOM 256 CG PHE A 17 14.404 -2.165 4.195 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.594 -2.576 5.230 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.826 -1.562 3.097 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.237 -2.387 5.174 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.471 -1.375 3.035 1.00 0.00 C ATOM 261 CZ PHE A 17 11.675 -1.785 4.072 1.00 0.00 C ATOM 0 H PHE A 17 16.571 0.256 4.166 1.00 0.00 H new ATOM 0 HA PHE A 17 16.224 -1.751 6.301 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.310 -2.151 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.093 -3.403 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.032 -3.052 6.095 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.449 -1.234 2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.611 -2.710 5.993 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.030 -0.904 2.169 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.606 -1.636 4.024 1.00 0.00 H new ATOM 271 N PRO A 18 18.618 -2.712 5.828 1.00 0.00 N ATOM 272 CA PRO A 18 20.027 -3.053 5.677 1.00 0.00 C ATOM 273 C PRO A 18 20.302 -3.523 4.237 1.00 0.00 C ATOM 274 O PRO A 18 19.399 -4.039 3.574 1.00 0.00 O ATOM 275 CB PRO A 18 20.236 -4.224 6.660 1.00 0.00 C ATOM 276 CG PRO A 18 19.030 -4.244 7.534 1.00 0.00 C ATOM 277 CD PRO A 18 17.921 -3.638 6.739 1.00 0.00 C ATOM 0 HA PRO A 18 20.689 -2.210 5.875 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.347 -5.168 6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.143 -4.083 7.249 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.783 -5.263 7.831 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.205 -3.679 8.450 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.360 -4.395 6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.209 -3.114 7.377 1.00 0.00 H new ATOM 285 N PRO A 19 21.524 -3.346 3.720 1.00 0.00 N ATOM 286 CA PRO A 19 21.884 -3.791 2.364 1.00 0.00 C ATOM 287 C PRO A 19 21.698 -5.286 2.134 1.00 0.00 C ATOM 288 O PRO A 19 21.550 -5.732 0.984 1.00 0.00 O ATOM 289 CB PRO A 19 23.354 -3.399 2.209 1.00 0.00 C ATOM 290 CG PRO A 19 23.835 -3.119 3.594 1.00 0.00 C ATOM 291 CD PRO A 19 22.643 -2.646 4.369 1.00 0.00 C ATOM 0 HA PRO A 19 21.229 -3.326 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.929 -4.202 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.462 -2.522 1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.261 -4.015 4.046 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.619 -2.362 3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.721 -2.903 5.425 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.529 -1.564 4.312 1.00 0.00 H new ATOM 299 N ASN A 20 21.684 -6.053 3.187 1.00 0.00 N ATOM 300 CA ASN A 20 21.497 -7.475 3.041 1.00 0.00 C ATOM 301 C ASN A 20 20.060 -7.886 3.323 1.00 0.00 C ATOM 302 O ASN A 20 19.773 -9.077 3.521 1.00 0.00 O ATOM 303 CB ASN A 20 22.466 -8.279 3.918 1.00 0.00 C ATOM 304 CG ASN A 20 23.918 -8.109 3.526 1.00 0.00 C ATOM 305 OD1 ASN A 20 24.253 -7.914 2.346 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.792 -8.169 4.496 1.00 0.00 N ATOM 0 H ASN A 20 21.798 -5.726 4.147 1.00 0.00 H new ATOM 0 HA ASN A 20 21.720 -7.708 2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.340 -7.975 4.957 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.204 -9.335 3.861 1.00 0.00 H new ATOM 0 HD21 ASN A 20 25.785 -8.054 4.295 1.00 0.00 H new ATOM 0 HD22 ASN A 20 24.481 -8.331 5.454 1.00 0.00 H new ATOM 313 N TYR A 21 19.146 -6.914 3.341 1.00 0.00 N ATOM 314 CA TYR A 21 17.774 -7.183 3.558 1.00 0.00 C ATOM 315 C TYR A 21 17.219 -7.986 2.428 1.00 0.00 C ATOM 316 O TYR A 21 17.693 -7.922 1.277 1.00 0.00 O ATOM 317 CB TYR A 21 16.997 -5.900 3.718 1.00 0.00 C ATOM 318 CG TYR A 21 15.668 -6.059 4.379 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.624 -6.338 5.715 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.478 -5.924 3.688 1.00 0.00 C ATOM 321 CE1 TYR A 21 14.434 -6.491 6.378 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.266 -6.068 4.339 1.00 0.00 C ATOM 323 CZ TYR A 21 13.254 -6.353 5.692 1.00 0.00 C ATOM 324 OH TYR A 21 12.055 -6.486 6.368 1.00 0.00 O ATOM 0 H TYR A 21 19.364 -5.927 3.203 1.00 0.00 H new ATOM 0 HA TYR A 21 17.679 -7.759 4.479 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.595 -5.198 4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.848 -5.455 2.734 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.549 -6.441 6.263 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.495 -5.704 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.425 -6.719 7.434 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.339 -5.959 3.796 1.00 0.00 H new ATOM 0 HH TYR A 21 11.311 -6.360 5.743 1.00 0.00 H new ATOM 334 N ASP A 22 16.239 -8.708 2.758 1.00 0.00 N ATOM 335 CA ASP A 22 15.578 -9.608 1.867 1.00 0.00 C ATOM 336 C ASP A 22 14.718 -8.814 0.929 1.00 0.00 C ATOM 337 O ASP A 22 13.838 -8.056 1.357 1.00 0.00 O ATOM 338 CB ASP A 22 14.672 -10.541 2.612 1.00 0.00 C ATOM 339 CG ASP A 22 14.344 -11.796 1.824 1.00 0.00 C ATOM 340 OD1 ASP A 22 13.843 -11.686 0.706 1.00 0.00 O ATOM 341 OD2 ASP A 22 14.516 -12.920 2.362 1.00 0.00 O1- ATOM 0 H ASP A 22 15.840 -8.703 3.697 1.00 0.00 H new ATOM 0 HA ASP A 22 16.341 -10.180 1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.142 -10.822 3.554 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.747 -10.021 2.860 1.00 0.00 H new ATOM 346 N GLN A 23 14.955 -9.005 -0.309 1.00 0.00 N ATOM 347 CA GLN A 23 14.256 -8.346 -1.380 1.00 0.00 C ATOM 348 C GLN A 23 12.767 -8.681 -1.340 1.00 0.00 C ATOM 349 O GLN A 23 11.914 -7.829 -1.600 1.00 0.00 O ATOM 350 CB GLN A 23 14.802 -8.841 -2.679 1.00 0.00 C ATOM 351 CG GLN A 23 14.748 -7.816 -3.760 1.00 0.00 C ATOM 352 CD GLN A 23 14.972 -8.400 -5.127 1.00 0.00 C ATOM 353 OE1 GLN A 23 16.107 -8.526 -5.594 1.00 0.00 O ATOM 354 NE2 GLN A 23 13.904 -8.724 -5.793 1.00 0.00 N ATOM 0 H GLN A 23 15.672 -9.652 -0.637 1.00 0.00 H new ATOM 0 HA GLN A 23 14.388 -7.269 -1.274 1.00 0.00 H new ATOM 0 HB2 GLN A 23 15.835 -9.157 -2.536 1.00 0.00 H new ATOM 0 HB3 GLN A 23 14.240 -9.721 -2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 23 13.778 -7.320 -3.736 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.501 -7.052 -3.568 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.983 -8.604 -5.370 1.00 0.00 H new ATOM 0 HE22 GLN A 23 13.986 -9.098 -6.738 1.00 0.00 H new ATOM 363 N SER A 24 12.463 -9.905 -0.976 1.00 0.00 N ATOM 364 CA SER A 24 11.109 -10.366 -0.948 1.00 0.00 C ATOM 365 C SER A 24 10.377 -9.702 0.216 1.00 0.00 C ATOM 366 O SER A 24 9.209 -9.313 0.097 1.00 0.00 O ATOM 367 CB SER A 24 11.092 -11.898 -0.858 1.00 0.00 C ATOM 368 OG SER A 24 9.774 -12.426 -0.884 1.00 0.00 O ATOM 0 H SER A 24 13.151 -10.602 -0.693 1.00 0.00 H new ATOM 0 HA SER A 24 10.587 -10.090 -1.865 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.664 -12.315 -1.687 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.588 -12.211 0.061 1.00 0.00 H new ATOM 0 HG SER A 24 9.812 -13.404 -0.826 1.00 0.00 H new ATOM 374 N LYS A 25 11.107 -9.476 1.302 1.00 0.00 N ATOM 375 CA LYS A 25 10.540 -8.827 2.488 1.00 0.00 C ATOM 376 C LYS A 25 10.417 -7.321 2.257 1.00 0.00 C ATOM 377 O LYS A 25 9.673 -6.629 2.941 1.00 0.00 O ATOM 378 CB LYS A 25 11.344 -9.148 3.777 1.00 0.00 C ATOM 379 CG LYS A 25 11.097 -10.536 4.404 1.00 0.00 C ATOM 380 CD LYS A 25 11.523 -11.668 3.494 1.00 0.00 C ATOM 381 CE LYS A 25 11.527 -13.008 4.195 1.00 0.00 C ATOM 382 NZ LYS A 25 12.175 -14.041 3.358 1.00 0.00 N1+ ATOM 0 H LYS A 25 12.091 -9.730 1.390 1.00 0.00 H new ATOM 0 HA LYS A 25 9.541 -9.234 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.406 -9.058 3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.113 -8.388 4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.641 -10.607 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.038 -10.642 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.851 -11.713 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.521 -11.462 3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.052 -12.923 5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.504 -13.307 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.241 -14.930 3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.610 -14.196 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.129 -13.724 3.093 1.00 0.00 H new ATOM 396 N PHE A 26 11.178 -6.832 1.298 1.00 0.00 N ATOM 397 CA PHE A 26 11.089 -5.459 0.849 1.00 0.00 C ATOM 398 C PHE A 26 9.792 -5.280 0.068 1.00 0.00 C ATOM 399 O PHE A 26 8.987 -4.410 0.367 1.00 0.00 O ATOM 400 CB PHE A 26 12.314 -5.119 -0.035 1.00 0.00 C ATOM 401 CG PHE A 26 12.200 -3.832 -0.818 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.292 -2.609 -0.191 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.994 -3.863 -2.194 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.178 -1.436 -0.909 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.881 -2.692 -2.918 1.00 0.00 C ATOM 406 CZ PHE A 26 11.970 -1.475 -2.274 1.00 0.00 C ATOM 0 H PHE A 26 11.881 -7.382 0.805 1.00 0.00 H new ATOM 0 HA PHE A 26 11.087 -4.783 1.704 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.197 -5.062 0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.477 -5.939 -0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.455 -2.568 0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.922 -4.814 -2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.252 -0.485 -0.402 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.723 -2.729 -3.986 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.877 -0.557 -2.835 1.00 0.00 H new ATOM 416 N GLU A 27 9.590 -6.151 -0.896 1.00 0.00 N ATOM 417 CA GLU A 27 8.432 -6.111 -1.763 1.00 0.00 C ATOM 418 C GLU A 27 7.150 -6.386 -1.015 1.00 0.00 C ATOM 419 O GLU A 27 6.165 -5.729 -1.257 1.00 0.00 O ATOM 420 CB GLU A 27 8.611 -7.020 -2.970 1.00 0.00 C ATOM 421 CG GLU A 27 9.724 -6.542 -3.883 1.00 0.00 C ATOM 422 CD GLU A 27 9.917 -7.397 -5.099 1.00 0.00 C ATOM 423 OE1 GLU A 27 9.041 -7.401 -5.987 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 10.978 -8.062 -5.219 1.00 0.00 O ATOM 0 H GLU A 27 10.232 -6.916 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 27 8.346 -5.093 -2.143 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.830 -8.033 -2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.677 -7.066 -3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.509 -5.521 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.656 -6.512 -3.319 1.00 0.00 H new ATOM 431 N GLU A 28 7.180 -7.319 -0.063 1.00 0.00 N ATOM 432 CA GLU A 28 6.006 -7.585 0.801 1.00 0.00 C ATOM 433 C GLU A 28 5.641 -6.384 1.575 1.00 0.00 C ATOM 434 O GLU A 28 4.459 -6.148 1.861 1.00 0.00 O ATOM 435 CB GLU A 28 6.212 -8.786 1.725 1.00 0.00 C ATOM 436 CG GLU A 28 6.221 -10.122 1.015 1.00 0.00 C ATOM 437 CD GLU A 28 4.905 -10.413 0.339 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.735 -10.055 -0.833 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 4.015 -11.022 0.962 1.00 0.00 O ATOM 0 H GLU A 28 7.992 -7.904 0.136 1.00 0.00 H new ATOM 0 HA GLU A 28 5.180 -7.839 0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.156 -8.663 2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.422 -8.792 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.019 -10.133 0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.442 -10.912 1.733 1.00 0.00 H new ATOM 446 N HIS A 29 6.609 -5.596 1.852 1.00 0.00 N ATOM 447 CA HIS A 29 6.373 -4.427 2.580 1.00 0.00 C ATOM 448 C HIS A 29 5.840 -3.330 1.637 1.00 0.00 C ATOM 449 O HIS A 29 4.938 -2.580 2.001 1.00 0.00 O ATOM 450 CB HIS A 29 7.627 -4.031 3.389 1.00 0.00 C ATOM 451 CG HIS A 29 7.547 -2.773 4.217 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.627 -2.204 4.831 1.00 0.00 N ATOM 453 CD2 HIS A 29 6.518 -1.967 4.474 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.215 -1.063 5.409 1.00 0.00 C ATOM 455 NE2 HIS A 29 6.929 -0.876 5.213 1.00 0.00 N ATOM 0 H HIS A 29 7.580 -5.749 1.579 1.00 0.00 H new ATOM 0 HA HIS A 29 5.595 -4.588 3.326 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.874 -4.858 4.055 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.458 -3.924 2.692 1.00 0.00 H new ATOM 0 HD1 HIS A 29 9.576 -2.578 4.848 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.503 -2.143 4.149 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.855 -0.390 5.961 1.00 0.00 H new ATOM 463 N VAL A 30 6.339 -3.285 0.417 1.00 0.00 N ATOM 464 CA VAL A 30 5.844 -2.303 -0.552 1.00 0.00 C ATOM 465 C VAL A 30 4.392 -2.615 -0.888 1.00 0.00 C ATOM 466 O VAL A 30 3.546 -1.731 -0.852 1.00 0.00 O ATOM 467 CB VAL A 30 6.714 -2.242 -1.845 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.203 -1.179 -2.810 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.167 -1.962 -1.503 1.00 0.00 C ATOM 0 H VAL A 30 7.074 -3.901 0.069 1.00 0.00 H new ATOM 0 HA VAL A 30 5.913 -1.317 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 30 6.641 -3.215 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.832 -1.163 -3.700 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.176 -1.410 -3.095 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.235 -0.203 -2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.756 -1.924 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.241 -1.006 -0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.549 -2.755 -0.860 1.00 0.00 H new ATOM 479 N GLU A 31 4.101 -3.895 -1.100 1.00 0.00 N ATOM 480 CA GLU A 31 2.739 -4.366 -1.379 1.00 0.00 C ATOM 481 C GLU A 31 1.828 -4.084 -0.168 1.00 0.00 C ATOM 482 O GLU A 31 0.627 -3.933 -0.301 1.00 0.00 O ATOM 483 CB GLU A 31 2.737 -5.878 -1.651 1.00 0.00 C ATOM 484 CG GLU A 31 3.655 -6.342 -2.777 1.00 0.00 C ATOM 485 CD GLU A 31 3.271 -5.837 -4.142 1.00 0.00 C ATOM 486 OE1 GLU A 31 3.758 -4.781 -4.563 1.00 0.00 O1- ATOM 487 OE2 GLU A 31 2.508 -6.549 -4.847 1.00 0.00 O ATOM 0 H GLU A 31 4.799 -4.638 -1.084 1.00 0.00 H new ATOM 0 HA GLU A 31 2.370 -3.837 -2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.024 -6.395 -0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.718 -6.186 -1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.672 -6.018 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.664 -7.432 -2.796 1.00 0.00 H new ATOM 494 N SER A 32 2.428 -3.981 1.004 1.00 0.00 N ATOM 495 CA SER A 32 1.708 -3.733 2.237 1.00 0.00 C ATOM 496 C SER A 32 1.285 -2.248 2.323 1.00 0.00 C ATOM 497 O SER A 32 0.501 -1.854 3.190 1.00 0.00 O ATOM 498 CB SER A 32 2.585 -4.149 3.434 1.00 0.00 C ATOM 499 OG SER A 32 1.897 -4.087 4.673 1.00 0.00 O ATOM 0 H SER A 32 3.437 -4.068 1.126 1.00 0.00 H new ATOM 0 HA SER A 32 0.796 -4.330 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.947 -5.165 3.276 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.461 -3.502 3.478 1.00 0.00 H new ATOM 0 HG SER A 32 1.146 -3.462 4.599 1.00 0.00 H new ATOM 505 N HIS A 33 1.800 -1.430 1.428 1.00 0.00 N ATOM 506 CA HIS A 33 1.411 -0.034 1.377 1.00 0.00 C ATOM 507 C HIS A 33 0.241 0.192 0.486 1.00 0.00 C ATOM 508 O HIS A 33 -0.487 1.177 0.636 1.00 0.00 O ATOM 509 CB HIS A 33 2.562 0.862 1.007 1.00 0.00 C ATOM 510 CG HIS A 33 3.371 1.201 2.196 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.338 2.426 2.828 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.135 0.425 2.941 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.088 2.333 3.929 1.00 0.00 C ATOM 514 NE2 HIS A 33 4.611 1.123 4.045 1.00 0.00 N ATOM 0 H HIS A 33 2.488 -1.706 0.727 1.00 0.00 H new ATOM 0 HA HIS A 33 1.103 0.235 2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.189 0.367 0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.184 1.775 0.547 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.832 3.253 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.359 -0.609 2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.247 3.138 4.631 1.00 0.00 H new ATOM 522 N TRP A 34 0.079 -0.689 -0.455 1.00 0.00 N ATOM 523 CA TRP A 34 -0.988 -0.701 -1.311 1.00 0.00 C ATOM 524 C TRP A 34 -2.252 -0.979 -0.508 1.00 0.00 C ATOM 525 O TRP A 34 -2.379 -2.007 0.163 1.00 0.00 O ATOM 526 CB TRP A 34 -0.706 -1.787 -2.280 1.00 0.00 C ATOM 527 CG TRP A 34 0.450 -1.589 -3.147 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.610 -0.954 -2.911 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.540 -2.132 -4.387 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.381 -1.049 -3.991 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.744 -1.781 -4.934 1.00 0.00 C ATOM 532 CE3 TRP A 34 -0.321 -2.870 -5.059 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.118 -2.175 -6.213 1.00 0.00 C ATOM 534 CZ3 TRP A 34 -0.008 -3.293 -6.331 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.216 -2.939 -6.905 1.00 0.00 C ATOM 0 H TRP A 34 0.743 -1.444 -0.626 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.134 0.245 -1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.564 -2.714 -1.725 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.586 -1.924 -2.908 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.874 -0.449 -1.994 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.308 -0.635 -4.092 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.267 -3.141 -4.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.070 -1.894 -6.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.709 -3.899 -6.886 1.00 0.00 H new ATOM 0 HH2 TRP A 34 1.453 -3.271 -7.905 1.00 0.00 H new ATOM 546 N LYS A 35 -3.145 -0.057 -0.574 1.00 0.00 N ATOM 547 CA LYS A 35 -4.343 -0.056 0.196 1.00 0.00 C ATOM 548 C LYS A 35 -5.293 -1.107 -0.241 1.00 0.00 C ATOM 549 O LYS A 35 -5.909 -1.031 -1.284 1.00 0.00 O ATOM 550 CB LYS A 35 -4.973 1.333 0.241 1.00 0.00 C ATOM 551 CG LYS A 35 -4.145 2.387 0.979 1.00 0.00 C ATOM 552 CD LYS A 35 -4.053 2.107 2.486 1.00 0.00 C ATOM 553 CE LYS A 35 -5.411 2.253 3.192 1.00 0.00 C ATOM 554 NZ LYS A 35 -5.957 3.630 3.090 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.060 0.751 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.073 -0.311 1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.142 1.674 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.950 1.259 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.141 2.419 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.589 3.370 0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.671 1.098 2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.336 2.793 2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.121 1.550 2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.302 1.985 4.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.820 3.705 3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.250 4.310 3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.183 3.841 2.097 1.00 0.00 H new ATOM 568 N VAL A 36 -5.376 -2.073 0.572 1.00 0.00 N ATOM 569 CA VAL A 36 -6.184 -3.220 0.349 1.00 0.00 C ATOM 570 C VAL A 36 -7.550 -3.095 1.033 1.00 0.00 C ATOM 571 O VAL A 36 -7.649 -2.782 2.226 1.00 0.00 O ATOM 572 CB VAL A 36 -5.421 -4.498 0.793 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.039 -4.475 2.261 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.148 -5.777 0.404 1.00 0.00 C ATOM 0 H VAL A 36 -4.865 -2.101 1.455 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.387 -3.299 -0.719 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.484 -4.495 0.236 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.509 -5.393 2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.394 -3.618 2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.940 -4.397 2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.571 -6.639 0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.131 -5.794 0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.263 -5.815 -0.679 1.00 0.00 H new ATOM 584 N CYS A 37 -8.591 -3.287 0.259 1.00 0.00 N ATOM 585 CA CYS A 37 -9.934 -3.240 0.736 1.00 0.00 C ATOM 586 C CYS A 37 -10.233 -4.595 1.309 1.00 0.00 C ATOM 587 O CYS A 37 -10.093 -5.568 0.606 1.00 0.00 O ATOM 588 CB CYS A 37 -10.849 -2.976 -0.451 1.00 0.00 C ATOM 589 SG CYS A 37 -12.642 -2.933 -0.106 1.00 0.00 S ATOM 0 H CYS A 37 -8.516 -3.484 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.078 -2.461 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.564 -2.022 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.665 -3.745 -1.201 1.00 0.00 H new ATOM 594 N PRO A 38 -10.662 -4.690 2.558 1.00 0.00 N ATOM 595 CA PRO A 38 -10.924 -5.981 3.195 1.00 0.00 C ATOM 596 C PRO A 38 -12.019 -6.769 2.459 1.00 0.00 C ATOM 597 O PRO A 38 -11.918 -7.969 2.277 1.00 0.00 O ATOM 598 CB PRO A 38 -11.365 -5.618 4.616 1.00 0.00 C ATOM 599 CG PRO A 38 -11.707 -4.165 4.578 1.00 0.00 C ATOM 600 CD PRO A 38 -10.924 -3.560 3.451 1.00 0.00 C ATOM 0 HA PRO A 38 -10.047 -6.628 3.180 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.225 -6.214 4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.569 -5.814 5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.777 -4.024 4.423 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.456 -3.685 5.524 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.489 -2.776 2.948 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.998 -3.108 3.806 1.00 0.00 H new ATOM 608 N MET A 39 -13.016 -6.060 1.965 1.00 0.00 N ATOM 609 CA MET A 39 -14.135 -6.696 1.279 1.00 0.00 C ATOM 610 C MET A 39 -13.870 -6.962 -0.199 1.00 0.00 C ATOM 611 O MET A 39 -14.616 -7.696 -0.835 1.00 0.00 O ATOM 612 CB MET A 39 -15.430 -5.900 1.437 1.00 0.00 C ATOM 613 CG MET A 39 -16.132 -6.047 2.801 1.00 0.00 C ATOM 614 SD MET A 39 -15.187 -5.411 4.214 1.00 0.00 S ATOM 615 CE MET A 39 -15.193 -3.653 3.884 1.00 0.00 C ATOM 0 H MET A 39 -13.078 -5.044 2.024 1.00 0.00 H new ATOM 0 HA MET A 39 -14.251 -7.663 1.768 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.211 -4.845 1.272 1.00 0.00 H new ATOM 0 HB3 MET A 39 -16.124 -6.208 0.655 1.00 0.00 H new ATOM 0 HG2 MET A 39 -17.090 -5.528 2.759 1.00 0.00 H new ATOM 0 HG3 MET A 39 -16.348 -7.102 2.971 1.00 0.00 H new ATOM 0 HE1 MET A 39 -14.603 -3.138 4.642 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.762 -3.466 2.900 1.00 0.00 H new ATOM 0 HE3 MET A 39 -16.218 -3.282 3.908 1.00 0.00 H new ATOM 625 N CYS A 40 -12.848 -6.346 -0.761 1.00 0.00 N ATOM 626 CA CYS A 40 -12.527 -6.592 -2.164 1.00 0.00 C ATOM 627 C CYS A 40 -11.279 -7.444 -2.290 1.00 0.00 C ATOM 628 O CYS A 40 -11.104 -8.160 -3.265 1.00 0.00 O ATOM 629 CB CYS A 40 -12.320 -5.281 -2.889 1.00 0.00 C ATOM 630 SG CYS A 40 -13.728 -4.376 -3.355 1.00 0.00 S ATOM 0 H CYS A 40 -12.234 -5.685 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.363 -7.127 -2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.707 -4.641 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.741 -5.485 -3.790 1.00 0.00 H new ATOM 635 N SER A 41 -10.414 -7.322 -1.295 1.00 0.00 N ATOM 636 CA SER A 41 -9.121 -7.979 -1.240 1.00 0.00 C ATOM 637 C SER A 41 -8.213 -7.418 -2.357 1.00 0.00 C ATOM 638 O SER A 41 -7.220 -8.026 -2.745 1.00 0.00 O ATOM 639 CB SER A 41 -9.264 -9.528 -1.293 1.00 0.00 C ATOM 640 OG SER A 41 -8.033 -10.189 -0.975 1.00 0.00 O ATOM 0 H SER A 41 -10.601 -6.743 -0.477 1.00 0.00 H new ATOM 0 HA SER A 41 -8.646 -7.763 -0.283 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.038 -9.845 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.591 -9.829 -2.288 1.00 0.00 H new ATOM 0 HG SER A 41 -7.292 -9.738 -1.432 1.00 0.00 H new ATOM 646 N GLU A 42 -8.522 -6.204 -2.807 1.00 0.00 N ATOM 647 CA GLU A 42 -7.819 -5.581 -3.803 1.00 0.00 C ATOM 648 C GLU A 42 -7.106 -4.431 -3.241 1.00 0.00 C ATOM 649 O GLU A 42 -7.617 -3.690 -2.392 1.00 0.00 O ATOM 650 CB GLU A 42 -8.707 -5.185 -4.948 1.00 0.00 C ATOM 651 CG GLU A 42 -9.175 -6.358 -5.767 1.00 0.00 C ATOM 652 CD GLU A 42 -9.947 -5.951 -6.987 1.00 0.00 C ATOM 653 OE1 GLU A 42 -11.177 -5.796 -6.909 1.00 0.00 O ATOM 654 OE2 GLU A 42 -9.332 -5.790 -8.074 1.00 0.00 O1- ATOM 0 H GLU A 42 -9.300 -5.653 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.091 -6.280 -4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.575 -4.652 -4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.169 -4.491 -5.593 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.311 -6.949 -6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.799 -7.001 -5.147 1.00 0.00 H new ATOM 661 N GLN A 43 -5.952 -4.355 -3.687 1.00 0.00 N ATOM 662 CA GLN A 43 -4.948 -3.420 -3.297 1.00 0.00 C ATOM 663 C GLN A 43 -4.879 -2.279 -4.293 1.00 0.00 C ATOM 664 O GLN A 43 -4.777 -2.492 -5.506 1.00 0.00 O ATOM 665 CB GLN A 43 -3.637 -4.180 -3.299 1.00 0.00 C ATOM 666 CG GLN A 43 -3.613 -5.327 -2.318 1.00 0.00 C ATOM 667 CD GLN A 43 -2.321 -6.091 -2.331 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.374 -5.740 -1.648 1.00 0.00 O ATOM 669 NE2 GLN A 43 -2.297 -7.177 -3.029 1.00 0.00 N ATOM 0 H GLN A 43 -5.619 -4.995 -4.408 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.165 -2.995 -2.317 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.449 -4.564 -4.302 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.825 -3.492 -3.063 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.789 -4.941 -1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.433 -6.008 -2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.107 -7.441 -3.590 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.468 -7.771 -3.020 1.00 0.00 H new ATOM 678 N PHE A 44 -4.962 -1.102 -3.785 1.00 0.00 N ATOM 679 CA PHE A 44 -4.848 0.103 -4.559 1.00 0.00 C ATOM 680 C PHE A 44 -3.458 0.673 -4.378 1.00 0.00 C ATOM 681 O PHE A 44 -2.878 0.529 -3.313 1.00 0.00 O ATOM 682 CB PHE A 44 -5.905 1.125 -4.119 1.00 0.00 C ATOM 683 CG PHE A 44 -7.315 0.832 -4.600 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.961 -0.356 -4.265 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.997 1.757 -5.377 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.248 -0.610 -4.696 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.286 1.506 -5.809 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.911 0.320 -5.469 1.00 0.00 C ATOM 0 H PHE A 44 -5.116 -0.935 -2.791 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.016 -0.124 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.911 1.174 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.610 2.110 -4.481 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.448 -1.089 -3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.515 2.685 -5.648 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.735 -1.536 -4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.805 2.236 -6.412 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.917 0.122 -5.808 1.00 0.00 H new ATOM 698 N PRO A 45 -2.906 1.324 -5.397 1.00 0.00 N ATOM 699 CA PRO A 45 -1.544 1.862 -5.337 1.00 0.00 C ATOM 700 C PRO A 45 -1.417 2.981 -4.286 1.00 0.00 C ATOM 701 O PRO A 45 -2.396 3.648 -3.964 1.00 0.00 O ATOM 702 CB PRO A 45 -1.335 2.444 -6.749 1.00 0.00 C ATOM 703 CG PRO A 45 -2.712 2.711 -7.253 1.00 0.00 C ATOM 704 CD PRO A 45 -3.563 1.619 -6.687 1.00 0.00 C ATOM 0 HA PRO A 45 -0.813 1.104 -5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.740 3.357 -6.717 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.806 1.741 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.065 3.691 -6.931 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.739 2.705 -8.343 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.595 1.941 -6.550 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.585 0.745 -7.338 1.00 0.00 H new ATOM 712 N PRO A 46 -0.204 3.227 -3.749 1.00 0.00 N ATOM 713 CA PRO A 46 0.050 4.340 -2.796 1.00 0.00 C ATOM 714 C PRO A 46 0.009 5.697 -3.524 1.00 0.00 C ATOM 715 O PRO A 46 0.247 6.756 -2.946 1.00 0.00 O ATOM 716 CB PRO A 46 1.471 4.050 -2.288 1.00 0.00 C ATOM 717 CG PRO A 46 1.732 2.634 -2.676 1.00 0.00 C ATOM 718 CD PRO A 46 1.012 2.436 -3.964 1.00 0.00 C ATOM 0 HA PRO A 46 -0.691 4.397 -1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.198 4.725 -2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.540 4.184 -1.208 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.800 2.449 -2.791 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.369 1.945 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.589 2.796 -4.815 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.789 1.386 -4.151 1.00 0.00 H new ATOM 726 N ASP A 47 -0.271 5.613 -4.805 1.00 0.00 N ATOM 727 CA ASP A 47 -0.435 6.741 -5.697 1.00 0.00 C ATOM 728 C ASP A 47 -1.878 7.229 -5.608 1.00 0.00 C ATOM 729 O ASP A 47 -2.209 8.349 -6.001 1.00 0.00 O ATOM 730 CB ASP A 47 -0.134 6.278 -7.127 1.00 0.00 C ATOM 731 CG ASP A 47 -0.143 7.386 -8.152 1.00 0.00 C ATOM 732 OD1 ASP A 47 0.931 8.001 -8.378 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 -1.195 7.636 -8.780 1.00 0.00 O ATOM 0 H ASP A 47 -0.396 4.717 -5.275 1.00 0.00 H new ATOM 0 HA ASP A 47 0.241 7.551 -5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.842 5.793 -7.142 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.868 5.526 -7.415 1.00 0.00 H new ATOM 738 N TYR A 48 -2.720 6.390 -5.046 1.00 0.00 N ATOM 739 CA TYR A 48 -4.073 6.644 -4.888 1.00 0.00 C ATOM 740 C TYR A 48 -4.172 7.328 -3.569 1.00 0.00 C ATOM 741 O TYR A 48 -3.317 7.133 -2.688 1.00 0.00 O ATOM 742 CB TYR A 48 -4.818 5.311 -4.831 1.00 0.00 C ATOM 743 CG TYR A 48 -6.135 5.295 -5.542 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.181 5.043 -6.900 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.325 5.509 -4.872 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.364 5.004 -7.579 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.525 5.473 -5.546 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.542 5.220 -6.903 1.00 0.00 C ATOM 749 OH TYR A 48 -9.742 5.177 -7.583 1.00 0.00 O ATOM 0 H TYR A 48 -2.434 5.481 -4.682 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.495 7.240 -5.697 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.181 4.537 -5.259 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.982 5.047 -3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.259 4.873 -7.436 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.313 5.706 -3.810 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.375 4.805 -8.640 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.450 5.642 -5.015 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.478 5.349 -6.959 1.00 0.00 H new ATOM 759 N ASP A 49 -5.161 8.071 -3.411 1.00 0.00 N ATOM 760 CA ASP A 49 -5.329 8.833 -2.238 1.00 0.00 C ATOM 761 C ASP A 49 -5.955 7.950 -1.240 1.00 0.00 C ATOM 762 O ASP A 49 -6.966 7.286 -1.533 1.00 0.00 O ATOM 763 CB ASP A 49 -6.239 10.025 -2.455 1.00 0.00 C ATOM 764 CG ASP A 49 -6.065 11.069 -1.364 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.299 10.764 -0.180 1.00 0.00 O ATOM 766 OD2 ASP A 49 -5.690 12.216 -1.681 1.00 0.00 O1- ATOM 0 H ASP A 49 -5.906 8.183 -4.098 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.358 9.212 -1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.027 10.473 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.277 9.692 -2.478 1.00 0.00 H new ATOM 771 N GLN A 50 -5.373 7.905 -0.089 1.00 0.00 N ATOM 772 CA GLN A 50 -5.889 7.112 0.984 1.00 0.00 C ATOM 773 C GLN A 50 -7.322 7.498 1.298 1.00 0.00 C ATOM 774 O GLN A 50 -8.137 6.648 1.500 1.00 0.00 O ATOM 775 CB GLN A 50 -5.050 7.208 2.255 1.00 0.00 C ATOM 776 CG GLN A 50 -4.961 8.589 2.881 1.00 0.00 C ATOM 777 CD GLN A 50 -4.706 8.506 4.364 1.00 0.00 C ATOM 778 OE1 GLN A 50 -3.562 8.494 4.828 1.00 0.00 O ATOM 779 NE2 GLN A 50 -5.773 8.427 5.119 1.00 0.00 N ATOM 0 H GLN A 50 -4.522 8.418 0.139 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.849 6.078 0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.462 6.520 2.993 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.040 6.866 2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.161 9.155 2.404 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.888 9.133 2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.700 8.440 4.694 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.677 8.352 6.132 1.00 0.00 H new ATOM 788 N GLN A 51 -7.610 8.787 1.244 1.00 0.00 N ATOM 789 CA GLN A 51 -8.919 9.317 1.569 1.00 0.00 C ATOM 790 C GLN A 51 -9.931 8.900 0.530 1.00 0.00 C ATOM 791 O GLN A 51 -11.072 8.587 0.871 1.00 0.00 O ATOM 792 CB GLN A 51 -8.873 10.835 1.685 1.00 0.00 C ATOM 793 CG GLN A 51 -7.904 11.327 2.744 1.00 0.00 C ATOM 794 CD GLN A 51 -7.757 12.835 2.779 1.00 0.00 C ATOM 795 OE1 GLN A 51 -6.680 13.354 3.119 1.00 0.00 O ATOM 796 NE2 GLN A 51 -8.807 13.550 2.455 1.00 0.00 N ATOM 0 H GLN A 51 -6.934 9.500 0.971 1.00 0.00 H new ATOM 0 HA GLN A 51 -9.222 8.908 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -8.592 11.258 0.721 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -9.872 11.205 1.916 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.240 10.980 3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.926 10.879 2.566 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.674 13.088 2.181 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.757 14.569 2.477 1.00 0.00 H new ATOM 805 N VAL A 52 -9.499 8.842 -0.729 1.00 0.00 N ATOM 806 CA VAL A 52 -10.368 8.429 -1.815 1.00 0.00 C ATOM 807 C VAL A 52 -10.660 6.942 -1.661 1.00 0.00 C ATOM 808 O VAL A 52 -11.783 6.473 -1.870 1.00 0.00 O ATOM 809 CB VAL A 52 -9.703 8.737 -3.186 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.492 8.174 -4.341 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.566 10.234 -3.369 1.00 0.00 C ATOM 0 H VAL A 52 -8.549 9.078 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.306 8.983 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.722 8.262 -3.180 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.988 8.415 -5.277 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.567 7.092 -4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.492 8.608 -4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.099 10.442 -4.332 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.553 10.696 -3.337 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.947 10.643 -2.570 1.00 0.00 H new ATOM 821 N PHE A 53 -9.654 6.227 -1.210 1.00 0.00 N ATOM 822 CA PHE A 53 -9.769 4.814 -0.964 1.00 0.00 C ATOM 823 C PHE A 53 -10.641 4.548 0.263 1.00 0.00 C ATOM 824 O PHE A 53 -11.368 3.555 0.311 1.00 0.00 O ATOM 825 CB PHE A 53 -8.386 4.179 -0.801 1.00 0.00 C ATOM 826 CG PHE A 53 -8.445 2.729 -0.439 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.761 1.782 -1.387 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.198 2.317 0.857 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.830 0.454 -1.052 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.263 0.988 1.195 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.581 0.059 0.238 1.00 0.00 C ATOM 0 H PHE A 53 -8.733 6.613 -1.004 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.252 4.355 -1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.829 4.293 -1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.834 4.717 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.956 2.088 -2.404 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.951 3.049 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -9.080 -0.280 -1.803 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.065 0.676 2.210 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.636 -0.987 0.501 1.00 0.00 H new ATOM 841 N GLU A 54 -10.585 5.446 1.242 1.00 0.00 N ATOM 842 CA GLU A 54 -11.391 5.305 2.441 1.00 0.00 C ATOM 843 C GLU A 54 -12.870 5.326 2.082 1.00 0.00 C ATOM 844 O GLU A 54 -13.659 4.586 2.649 1.00 0.00 O ATOM 845 CB GLU A 54 -11.073 6.382 3.493 1.00 0.00 C ATOM 846 CG GLU A 54 -9.648 6.353 4.070 1.00 0.00 C ATOM 847 CD GLU A 54 -9.228 4.993 4.576 1.00 0.00 C ATOM 848 OE1 GLU A 54 -9.734 4.562 5.632 1.00 0.00 O ATOM 849 OE2 GLU A 54 -8.320 4.363 3.974 1.00 0.00 O1- ATOM 0 H GLU A 54 -9.991 6.275 1.225 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.142 4.343 2.890 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.244 7.361 3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -11.780 6.279 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.947 6.678 3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.581 7.072 4.887 1.00 0.00 H new ATOM 856 N ARG A 55 -13.226 6.132 1.078 1.00 0.00 N ATOM 857 CA ARG A 55 -14.619 6.197 0.612 1.00 0.00 C ATOM 858 C ARG A 55 -15.016 4.896 -0.034 1.00 0.00 C ATOM 859 O ARG A 55 -16.128 4.407 0.172 1.00 0.00 O ATOM 860 CB ARG A 55 -14.881 7.378 -0.340 1.00 0.00 C ATOM 861 CG ARG A 55 -15.196 8.695 0.362 1.00 0.00 C ATOM 862 CD ARG A 55 -14.064 9.138 1.243 1.00 0.00 C ATOM 863 NE ARG A 55 -14.363 10.330 2.024 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.482 10.910 2.840 1.00 0.00 C ATOM 865 NH1 ARG A 55 -12.229 10.464 2.875 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -13.835 11.941 3.595 1.00 0.00 N ATOM 0 H ARG A 55 -12.581 6.742 0.576 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.238 6.367 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.006 7.519 -0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.713 7.122 -0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.401 9.464 -0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.100 8.582 0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.804 8.326 1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.187 9.330 0.624 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.293 10.742 1.943 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.948 9.684 2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.549 10.902 3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.789 12.299 3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.152 12.376 4.215 1.00 0.00 H new ATOM 880 N HIS A 56 -14.087 4.321 -0.782 1.00 0.00 N ATOM 881 CA HIS A 56 -14.285 3.021 -1.389 1.00 0.00 C ATOM 882 C HIS A 56 -14.598 1.999 -0.312 1.00 0.00 C ATOM 883 O HIS A 56 -15.603 1.337 -0.380 1.00 0.00 O ATOM 884 CB HIS A 56 -13.045 2.599 -2.227 1.00 0.00 C ATOM 885 CG HIS A 56 -13.055 1.166 -2.729 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.799 0.719 -3.795 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.379 0.081 -2.268 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.569 -0.604 -3.937 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.707 -1.042 -3.028 1.00 0.00 N ATOM 0 H HIS A 56 -13.180 4.743 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.131 3.076 -2.074 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.964 3.266 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.151 2.748 -1.622 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.690 0.087 -1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -14.027 -1.225 -4.692 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -12.359 -1.994 -2.910 1.00 0.00 H new ATOM 897 N VAL A 57 -13.798 1.970 0.732 1.00 0.00 N ATOM 898 CA VAL A 57 -13.956 0.986 1.791 1.00 0.00 C ATOM 899 C VAL A 57 -15.253 1.226 2.543 1.00 0.00 C ATOM 900 O VAL A 57 -16.002 0.288 2.845 1.00 0.00 O ATOM 901 CB VAL A 57 -12.767 1.022 2.778 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.954 0.022 3.898 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.488 0.735 2.053 1.00 0.00 C ATOM 0 H VAL A 57 -13.025 2.620 0.874 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.983 0.001 1.325 1.00 0.00 H new ATOM 0 HB VAL A 57 -12.723 2.020 3.214 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.102 0.071 4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.867 0.256 4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.028 -0.982 3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.656 0.763 2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.543 -0.253 1.595 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.333 1.486 1.278 1.00 0.00 H new ATOM 913 N GLN A 58 -15.535 2.481 2.782 1.00 0.00 N ATOM 914 CA GLN A 58 -16.718 2.888 3.489 1.00 0.00 C ATOM 915 C GLN A 58 -18.009 2.459 2.819 1.00 0.00 C ATOM 916 O GLN A 58 -18.954 2.142 3.502 1.00 0.00 O ATOM 917 CB GLN A 58 -16.701 4.380 3.791 1.00 0.00 C ATOM 918 CG GLN A 58 -15.784 4.767 4.952 1.00 0.00 C ATOM 919 CD GLN A 58 -16.330 4.414 6.345 1.00 0.00 C ATOM 920 OE1 GLN A 58 -15.998 5.076 7.330 1.00 0.00 O ATOM 921 NE2 GLN A 58 -17.208 3.443 6.449 1.00 0.00 N ATOM 0 H GLN A 58 -14.942 3.256 2.487 1.00 0.00 H new ATOM 0 HA GLN A 58 -16.696 2.353 4.439 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.386 4.918 2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -17.716 4.706 4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.822 4.273 4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.600 5.841 4.910 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -17.473 2.904 5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -17.625 3.228 7.354 1.00 0.00 H new ATOM 930 N THR A 59 -18.025 2.396 1.505 1.00 0.00 N ATOM 931 CA THR A 59 -19.213 1.977 0.786 1.00 0.00 C ATOM 932 C THR A 59 -19.491 0.497 1.000 1.00 0.00 C ATOM 933 O THR A 59 -20.611 0.080 0.962 1.00 0.00 O ATOM 934 CB THR A 59 -19.165 2.312 -0.731 1.00 0.00 C ATOM 935 OG1 THR A 59 -18.007 1.737 -1.353 1.00 0.00 O ATOM 936 CG2 THR A 59 -19.167 3.810 -0.956 1.00 0.00 C ATOM 0 H THR A 59 -17.229 2.629 0.911 1.00 0.00 H new ATOM 0 HA THR A 59 -20.036 2.555 1.205 1.00 0.00 H new ATOM 0 HB THR A 59 -20.058 1.883 -1.185 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.358 1.482 -0.664 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.133 4.017 -2.026 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.074 4.240 -0.532 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.295 4.252 -0.473 1.00 0.00 H new ATOM 944 N HIS A 60 -18.453 -0.276 1.302 1.00 0.00 N ATOM 945 CA HIS A 60 -18.624 -1.707 1.566 1.00 0.00 C ATOM 946 C HIS A 60 -19.226 -1.900 2.956 1.00 0.00 C ATOM 947 O HIS A 60 -19.819 -2.935 3.261 1.00 0.00 O ATOM 948 CB HIS A 60 -17.294 -2.472 1.468 1.00 0.00 C ATOM 949 CG HIS A 60 -16.651 -2.486 0.110 1.00 0.00 C ATOM 950 ND1 HIS A 60 -16.495 -3.614 -0.659 1.00 0.00 N ATOM 951 CD2 HIS A 60 -16.095 -1.483 -0.587 1.00 0.00 C ATOM 952 CE1 HIS A 60 -15.836 -3.257 -1.780 1.00 0.00 C ATOM 953 NE2 HIS A 60 -15.601 -1.955 -1.788 1.00 0.00 N ATOM 0 H HIS A 60 -17.491 0.057 1.371 1.00 0.00 H new ATOM 0 HA HIS A 60 -19.294 -2.109 0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -16.592 -2.036 2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -17.464 -3.502 1.780 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.819 -4.552 -0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -16.041 -0.456 -0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -15.541 -3.940 -2.563 1.00 0.00 H new ATOM 961 N PHE A 61 -19.051 -0.901 3.798 1.00 0.00 N ATOM 962 CA PHE A 61 -19.633 -0.916 5.121 1.00 0.00 C ATOM 963 C PHE A 61 -20.984 -0.255 5.101 1.00 0.00 C ATOM 964 O PHE A 61 -21.877 -0.616 5.860 1.00 0.00 O ATOM 965 CB PHE A 61 -18.757 -0.198 6.147 1.00 0.00 C ATOM 966 CG PHE A 61 -17.485 -0.890 6.504 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.508 -2.055 7.248 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.271 -0.361 6.133 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.337 -2.682 7.614 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.092 -0.986 6.492 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.127 -2.148 7.235 1.00 0.00 C ATOM 0 H PHE A 61 -18.507 -0.065 3.586 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.721 -1.962 5.414 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.515 0.793 5.762 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.339 -0.053 7.057 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.456 -2.479 7.546 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.239 0.551 5.556 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.369 -3.591 8.197 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.144 -0.565 6.191 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.207 -2.637 7.518 1.00 0.00 H new ATOM 981 N ASP A 62 -21.144 0.706 4.226 1.00 0.00 N ATOM 982 CA ASP A 62 -22.361 1.469 4.187 1.00 0.00 C ATOM 983 C ASP A 62 -23.309 0.982 3.159 1.00 0.00 C ATOM 984 O ASP A 62 -24.368 1.574 2.979 1.00 0.00 O ATOM 985 CB ASP A 62 -22.108 2.925 3.908 1.00 0.00 C ATOM 986 CG ASP A 62 -21.617 3.737 5.089 1.00 0.00 C ATOM 987 OD1 ASP A 62 -21.445 3.187 6.194 1.00 0.00 O1- ATOM 988 OD2 ASP A 62 -21.424 4.961 4.936 1.00 0.00 O ATOM 0 H ASP A 62 -20.446 0.977 3.533 1.00 0.00 H new ATOM 0 HA ASP A 62 -22.797 1.343 5.178 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.374 3.002 3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -23.031 3.373 3.539 1.00 0.00 H new ATOM 993 N GLN A 63 -22.996 -0.115 2.526 1.00 0.00 N ATOM 994 CA GLN A 63 -23.804 -0.626 1.418 1.00 0.00 C ATOM 995 C GLN A 63 -25.196 -1.137 1.841 1.00 0.00 C ATOM 996 O GLN A 63 -25.893 -1.766 1.061 1.00 0.00 O ATOM 997 CB GLN A 63 -23.061 -1.697 0.611 1.00 0.00 C ATOM 998 CG GLN A 63 -22.597 -2.889 1.419 1.00 0.00 C ATOM 999 CD GLN A 63 -21.973 -3.947 0.545 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -20.763 -3.956 0.305 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -22.789 -4.836 0.060 1.00 0.00 N ATOM 0 H GLN A 63 -22.182 -0.687 2.750 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.974 0.239 0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -23.714 -2.049 -0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -22.194 -1.238 0.135 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -21.875 -2.562 2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -23.443 -3.315 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -23.783 -4.792 0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -22.435 -5.578 -0.544 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.604 -0.842 3.049 1.00 0.00 N ATOM 1011 CA ASN A 64 -26.918 -1.256 3.508 1.00 0.00 C ATOM 1012 C ASN A 64 -27.772 -0.029 3.764 1.00 0.00 C ATOM 1013 O ASN A 64 -28.989 -0.124 3.884 1.00 0.00 O ATOM 1014 CB ASN A 64 -26.868 -2.151 4.768 1.00 0.00 C ATOM 1015 CG ASN A 64 -26.543 -1.405 6.056 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -25.383 -1.250 6.422 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -27.554 -0.969 6.761 1.00 0.00 N ATOM 0 H ASN A 64 -25.055 -0.321 3.733 1.00 0.00 H new ATOM 0 HA ASN A 64 -27.360 -1.865 2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -27.831 -2.649 4.884 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -26.122 -2.931 4.616 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -27.389 -0.484 7.643 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -28.508 -1.114 6.429 1.00 0.00 H new ATOM 1024 N VAL A 65 -27.132 1.141 3.835 1.00 0.00 N ATOM 1025 CA VAL A 65 -27.881 2.376 4.046 1.00 0.00 C ATOM 1026 C VAL A 65 -28.186 3.015 2.713 1.00 0.00 C ATOM 1027 O VAL A 65 -28.823 4.052 2.619 1.00 0.00 O ATOM 1028 CB VAL A 65 -27.198 3.383 5.028 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -26.989 2.745 6.395 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -25.883 3.920 4.480 1.00 0.00 C ATOM 0 H VAL A 65 -26.122 1.256 3.752 1.00 0.00 H new ATOM 0 HA VAL A 65 -28.811 2.101 4.543 1.00 0.00 H new ATOM 0 HB VAL A 65 -27.873 4.232 5.136 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -26.513 3.463 7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -27.953 2.448 6.809 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -26.352 1.866 6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -25.447 4.615 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -25.194 3.092 4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -26.066 4.438 3.538 1.00 0.00 H new ATOM 1040 N LEU A 66 -27.721 2.363 1.688 1.00 0.00 N ATOM 1041 CA LEU A 66 -28.018 2.721 0.331 1.00 0.00 C ATOM 1042 C LEU A 66 -29.057 1.757 -0.156 1.00 0.00 C ATOM 1043 O LEU A 66 -28.832 0.542 -0.153 1.00 0.00 O ATOM 1044 CB LEU A 66 -26.776 2.651 -0.605 1.00 0.00 C ATOM 1045 CG LEU A 66 -25.724 3.782 -0.524 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -26.356 5.138 -0.752 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -24.940 3.757 0.773 1.00 0.00 C ATOM 0 H LEU A 66 -27.111 1.550 1.773 1.00 0.00 H new ATOM 0 HA LEU A 66 -28.362 3.755 0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -26.265 1.709 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -27.138 2.608 -1.632 1.00 0.00 H new ATOM 0 HG LEU A 66 -25.010 3.600 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -25.591 5.911 -0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -26.817 5.163 -1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -27.117 5.317 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -24.216 4.572 0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -25.624 3.875 1.614 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -24.416 2.806 0.863 1.00 0.00 H new ATOM 1059 N ASN A 67 -30.199 2.255 -0.505 1.00 0.00 N ATOM 1060 CA ASN A 67 -31.235 1.399 -1.009 1.00 0.00 C ATOM 1061 C ASN A 67 -31.066 1.191 -2.471 1.00 0.00 C ATOM 1062 O ASN A 67 -30.891 2.140 -3.226 1.00 0.00 O ATOM 1063 CB ASN A 67 -32.647 1.918 -0.701 1.00 0.00 C ATOM 1064 CG ASN A 67 -33.097 1.613 0.711 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -33.684 0.565 0.968 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -32.858 2.510 1.621 1.00 0.00 N ATOM 0 H ASN A 67 -30.442 3.244 -0.453 1.00 0.00 H new ATOM 0 HA ASN A 67 -31.134 0.445 -0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -32.674 2.996 -0.860 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -33.352 1.475 -1.404 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -33.161 2.354 2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -32.368 3.370 1.373 1.00 0.00 H new ATOM 1073 N PHE A 68 -31.106 -0.048 -2.874 1.00 0.00 N ATOM 1074 CA PHE A 68 -31.005 -0.411 -4.273 1.00 0.00 C ATOM 1075 C PHE A 68 -32.419 -0.600 -4.801 1.00 0.00 C ATOM 1076 O PHE A 68 -32.659 -1.163 -5.866 1.00 0.00 O ATOM 1077 CB PHE A 68 -30.185 -1.697 -4.424 1.00 0.00 C ATOM 1078 CG PHE A 68 -28.826 -1.617 -3.780 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -27.828 -0.826 -4.326 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -28.550 -2.332 -2.625 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -26.583 -0.748 -3.731 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -27.307 -2.258 -2.028 1.00 0.00 C ATOM 1083 CZ PHE A 68 -26.323 -1.466 -2.581 1.00 0.00 C ATOM 0 H PHE A 68 -31.210 -0.843 -2.244 1.00 0.00 H new ATOM 0 HA PHE A 68 -30.497 0.368 -4.841 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -30.739 -2.526 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -30.064 -1.920 -5.484 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -28.025 -0.264 -5.227 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -29.316 -2.954 -2.187 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -25.814 -0.126 -4.165 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -27.106 -2.820 -1.128 1.00 0.00 H new ATOM 0 HZ PHE A 68 -25.350 -1.407 -2.115 1.00 0.00 H new ATOM 1093 N ASP A 69 -33.338 -0.126 -4.009 1.00 0.00 N ATOM 1094 CA ASP A 69 -34.742 -0.149 -4.281 1.00 0.00 C ATOM 1095 C ASP A 69 -35.110 1.076 -5.064 1.00 0.00 C ATOM 1096 O ASP A 69 -35.445 0.958 -6.255 1.00 0.00 O ATOM 1097 CB ASP A 69 -35.521 -0.189 -2.975 1.00 0.00 C ATOM 1098 CG ASP A 69 -36.999 -0.060 -3.178 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -37.622 -0.998 -3.706 1.00 0.00 O1- ATOM 1100 OD2 ASP A 69 -37.572 0.980 -2.808 1.00 0.00 O ATOM 1101 OXT ASP A 69 -34.967 2.191 -4.523 1.00 0.00 O ATOM 0 H ASP A 69 -33.115 0.308 -3.113 1.00 0.00 H new ATOM 0 HA ASP A 69 -34.989 -1.038 -4.861 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -35.310 -1.126 -2.460 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -35.176 0.616 -2.326 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 6.622 0.874 4.252 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.714 -2.479 -2.089 1.00 0.00 ZN