USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 1.64 K(o=-1.7,f=-6.2!) USER MOD Set 1.2: A 31 GLN : amide:sc= -3.35! K(o=-1.7!,f=-6.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -57:sc= 0.0321 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -171:sc= 0.31 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.861 K(o=0.86,f=-5.9!) USER MOD Single : A 44 ASN : amide:sc= 0.0381 K(o=0.038,f=-1.2) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -170:sc= 0.184 USER MOD Single : A 52 MET CE :methyl 180:sc= -0.0705 (180deg=-0.0705) USER MOD Single : A 54 THR OG1 : rot 76:sc= 0.74 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.768 5.158 10.577 1.00 1.25 N ATOM 26 CA PRO A 2 -8.434 5.674 9.399 1.00 1.15 C ATOM 27 C PRO A 2 -9.229 4.571 8.685 1.00 1.14 C ATOM 28 O PRO A 2 -9.068 3.380 8.962 1.00 1.35 O ATOM 29 CB PRO A 2 -7.329 6.261 8.517 1.00 1.12 C ATOM 30 CG PRO A 2 -6.005 5.693 9.043 1.00 1.16 C ATOM 31 CD PRO A 2 -6.338 5.022 10.375 1.00 1.27 C ATOM 0 HA PRO A 2 -9.169 6.439 9.651 1.00 1.15 H new ATOM 0 HB2 PRO A 2 -7.480 5.989 7.473 1.00 1.12 H new ATOM 0 HB3 PRO A 2 -7.331 7.350 8.566 1.00 1.12 H new ATOM 0 HG2 PRO A 2 -5.580 4.976 8.340 1.00 1.16 H new ATOM 0 HG3 PRO A 2 -5.267 6.483 9.177 1.00 1.16 H new ATOM 0 HD2 PRO A 2 -6.050 3.971 10.359 1.00 1.27 H new ATOM 0 HD3 PRO A 2 -5.788 5.491 11.191 1.00 1.27 H new ATOM 39 N ASP A 3 -10.071 4.994 7.745 1.00 1.02 N ATOM 40 CA ASP A 3 -10.795 4.202 6.771 1.00 0.94 C ATOM 41 C ASP A 3 -9.847 3.765 5.659 1.00 0.79 C ATOM 42 O ASP A 3 -9.941 2.653 5.139 1.00 0.75 O ATOM 43 CB ASP A 3 -11.918 5.078 6.188 1.00 0.95 C ATOM 44 CG ASP A 3 -11.397 6.324 5.465 1.00 2.18 C ATOM 45 OD1 ASP A 3 -10.326 6.823 5.895 1.00 3.37 O ATOM 46 OD2 ASP A 3 -12.061 6.744 4.497 1.00 3.34 O ATOM 0 H ASP A 3 -10.277 5.988 7.642 1.00 1.02 H new ATOM 0 HA ASP A 3 -11.215 3.312 7.239 1.00 0.94 H new ATOM 0 HB2 ASP A 3 -12.510 4.483 5.493 1.00 0.95 H new ATOM 0 HB3 ASP A 3 -12.585 5.385 6.993 1.00 0.95 H new ATOM 51 N PHE A 4 -8.906 4.639 5.299 1.00 0.78 N ATOM 52 CA PHE A 4 -8.039 4.378 4.165 1.00 0.70 C ATOM 53 C PHE A 4 -7.183 3.146 4.445 1.00 0.68 C ATOM 54 O PHE A 4 -6.747 2.479 3.519 1.00 0.65 O ATOM 55 CB PHE A 4 -7.215 5.620 3.801 1.00 0.76 C ATOM 56 CG PHE A 4 -6.039 5.903 4.713 1.00 0.83 C ATOM 57 CD1 PHE A 4 -4.898 5.078 4.659 1.00 0.87 C ATOM 58 CD2 PHE A 4 -6.028 7.041 5.541 1.00 0.86 C ATOM 59 CE1 PHE A 4 -3.868 5.236 5.596 1.00 0.99 C ATOM 60 CE2 PHE A 4 -4.950 7.253 6.420 1.00 0.96 C ATOM 61 CZ PHE A 4 -3.912 6.308 6.501 1.00 1.04 C ATOM 0 H PHE A 4 -8.731 5.524 5.775 1.00 0.78 H new ATOM 0 HA PHE A 4 -8.644 4.158 3.285 1.00 0.70 H new ATOM 0 HB2 PHE A 4 -6.845 5.505 2.782 1.00 0.76 H new ATOM 0 HB3 PHE A 4 -7.874 6.488 3.805 1.00 0.76 H new ATOM 0 HD1 PHE A 4 -4.817 4.321 3.893 1.00 0.87 H new ATOM 0 HD2 PHE A 4 -6.843 7.748 5.502 1.00 0.86 H new ATOM 0 HE1 PHE A 4 -3.045 4.537 5.622 1.00 0.99 H new ATOM 0 HE2 PHE A 4 -4.920 8.142 7.033 1.00 0.96 H new ATOM 0 HZ PHE A 4 -3.149 6.407 7.259 1.00 1.04 H new ATOM 71 N CYS A 5 -6.965 2.809 5.719 1.00 0.76 N ATOM 72 CA CYS A 5 -6.244 1.604 6.110 1.00 0.85 C ATOM 73 C CYS A 5 -6.844 0.358 5.445 1.00 0.73 C ATOM 74 O CYS A 5 -6.166 -0.656 5.325 1.00 0.85 O ATOM 75 CB CYS A 5 -6.274 1.451 7.638 1.00 1.22 C ATOM 76 SG CYS A 5 -4.723 0.961 8.434 1.00 1.67 S ATOM 0 H CYS A 5 -7.287 3.369 6.508 1.00 0.76 H new ATOM 0 HA CYS A 5 -5.211 1.701 5.775 1.00 0.85 H new ATOM 0 HB2 CYS A 5 -6.593 2.400 8.069 1.00 1.22 H new ATOM 0 HB3 CYS A 5 -7.035 0.713 7.892 1.00 1.22 H new ATOM 81 N LEU A 6 -8.124 0.411 5.048 1.00 0.67 N ATOM 82 CA LEU A 6 -8.832 -0.714 4.459 1.00 0.67 C ATOM 83 C LEU A 6 -8.991 -0.590 2.933 1.00 0.63 C ATOM 84 O LEU A 6 -9.695 -1.412 2.348 1.00 0.71 O ATOM 85 CB LEU A 6 -10.206 -0.874 5.134 1.00 0.77 C ATOM 86 CG LEU A 6 -10.217 -0.773 6.681 1.00 0.88 C ATOM 87 CD1 LEU A 6 -10.752 0.577 7.164 1.00 0.98 C ATOM 88 CD2 LEU A 6 -11.007 -1.917 7.342 1.00 0.98 C ATOM 0 H LEU A 6 -8.696 1.251 5.132 1.00 0.67 H new ATOM 0 HA LEU A 6 -8.228 -1.604 4.634 1.00 0.67 H new ATOM 0 HB2 LEU A 6 -10.876 -0.113 4.735 1.00 0.77 H new ATOM 0 HB3 LEU A 6 -10.618 -1.842 4.850 1.00 0.77 H new ATOM 0 HG LEU A 6 -9.175 -0.863 6.989 1.00 0.88 H new ATOM 0 HD11 LEU A 6 -10.742 0.604 8.254 1.00 0.98 H new ATOM 0 HD12 LEU A 6 -10.123 1.378 6.776 1.00 0.98 H new ATOM 0 HD13 LEU A 6 -11.773 0.712 6.807 1.00 0.98 H new ATOM 0 HD21 LEU A 6 -10.983 -1.798 8.425 1.00 0.98 H new ATOM 0 HD22 LEU A 6 -12.041 -1.892 6.997 1.00 0.98 H new ATOM 0 HD23 LEU A 6 -10.558 -2.873 7.072 1.00 0.98 H new ATOM 100 N GLU A 7 -8.393 0.411 2.271 1.00 0.60 N ATOM 101 CA GLU A 7 -8.552 0.568 0.830 1.00 0.64 C ATOM 102 C GLU A 7 -7.842 -0.560 0.058 1.00 0.62 C ATOM 103 O GLU A 7 -6.910 -1.174 0.582 1.00 0.76 O ATOM 104 CB GLU A 7 -8.145 1.986 0.415 1.00 0.83 C ATOM 105 CG GLU A 7 -6.660 2.283 0.575 1.00 1.23 C ATOM 106 CD GLU A 7 -5.832 1.940 -0.646 1.00 2.67 C ATOM 107 OE1 GLU A 7 -5.907 2.720 -1.623 1.00 3.10 O ATOM 108 OE2 GLU A 7 -5.107 0.927 -0.534 1.00 4.28 O ATOM 0 H GLU A 7 -7.801 1.115 2.712 1.00 0.60 H new ATOM 0 HA GLU A 7 -9.602 0.461 0.558 1.00 0.64 H new ATOM 0 HB2 GLU A 7 -8.425 2.142 -0.627 1.00 0.83 H new ATOM 0 HB3 GLU A 7 -8.713 2.703 1.008 1.00 0.83 H new ATOM 0 HG2 GLU A 7 -6.533 3.341 0.802 1.00 1.23 H new ATOM 0 HG3 GLU A 7 -6.278 1.725 1.430 1.00 1.23 H new ATOM 115 N PRO A 8 -8.311 -0.896 -1.158 1.00 0.63 N ATOM 116 CA PRO A 8 -7.730 -1.959 -1.964 1.00 0.66 C ATOM 117 C PRO A 8 -6.485 -1.448 -2.709 1.00 0.67 C ATOM 118 O PRO A 8 -6.478 -0.311 -3.179 1.00 0.91 O ATOM 119 CB PRO A 8 -8.844 -2.364 -2.934 1.00 0.72 C ATOM 120 CG PRO A 8 -9.570 -1.040 -3.173 1.00 0.72 C ATOM 121 CD PRO A 8 -9.518 -0.385 -1.793 1.00 0.71 C ATOM 0 HA PRO A 8 -7.393 -2.806 -1.366 1.00 0.66 H new ATOM 0 HB2 PRO A 8 -8.445 -2.781 -3.859 1.00 0.72 H new ATOM 0 HB3 PRO A 8 -9.504 -3.117 -2.503 1.00 0.72 H new ATOM 0 HG2 PRO A 8 -9.072 -0.434 -3.930 1.00 0.72 H new ATOM 0 HG3 PRO A 8 -10.595 -1.194 -3.512 1.00 0.72 H new ATOM 0 HD2 PRO A 8 -9.486 0.701 -1.876 1.00 0.71 H new ATOM 0 HD3 PRO A 8 -10.403 -0.634 -1.208 1.00 0.71 H new ATOM 129 N PRO A 9 -5.446 -2.285 -2.867 1.00 0.50 N ATOM 130 CA PRO A 9 -4.148 -1.886 -3.393 1.00 0.51 C ATOM 131 C PRO A 9 -4.237 -1.430 -4.855 1.00 0.49 C ATOM 132 O PRO A 9 -4.272 -2.240 -5.780 1.00 0.59 O ATOM 133 CB PRO A 9 -3.245 -3.112 -3.210 1.00 0.53 C ATOM 134 CG PRO A 9 -4.229 -4.280 -3.226 1.00 0.48 C ATOM 135 CD PRO A 9 -5.428 -3.688 -2.492 1.00 0.43 C ATOM 0 HA PRO A 9 -3.746 -1.021 -2.866 1.00 0.51 H new ATOM 0 HB2 PRO A 9 -2.511 -3.194 -4.011 1.00 0.53 H new ATOM 0 HB3 PRO A 9 -2.690 -3.066 -2.273 1.00 0.53 H new ATOM 0 HG2 PRO A 9 -4.482 -4.588 -4.241 1.00 0.48 H new ATOM 0 HG3 PRO A 9 -3.830 -5.157 -2.717 1.00 0.48 H new ATOM 0 HD2 PRO A 9 -6.353 -4.186 -2.783 1.00 0.43 H new ATOM 0 HD3 PRO A 9 -5.328 -3.806 -1.413 1.00 0.43 H new ATOM 143 N TYR A 10 -4.255 -0.112 -5.063 1.00 0.49 N ATOM 144 CA TYR A 10 -4.457 0.505 -6.361 1.00 0.53 C ATOM 145 C TYR A 10 -3.149 0.592 -7.154 1.00 0.49 C ATOM 146 O TYR A 10 -2.281 1.399 -6.826 1.00 0.57 O ATOM 147 CB TYR A 10 -5.031 1.902 -6.128 1.00 0.60 C ATOM 148 CG TYR A 10 -5.536 2.585 -7.378 1.00 0.96 C ATOM 149 CD1 TYR A 10 -6.746 2.158 -7.951 1.00 1.62 C ATOM 150 CD2 TYR A 10 -4.855 3.693 -7.919 1.00 1.04 C ATOM 151 CE1 TYR A 10 -7.276 2.836 -9.061 1.00 2.16 C ATOM 152 CE2 TYR A 10 -5.427 4.416 -8.978 1.00 1.56 C ATOM 153 CZ TYR A 10 -6.627 3.973 -9.566 1.00 2.08 C ATOM 154 OH TYR A 10 -7.160 4.643 -10.625 1.00 2.63 O ATOM 0 H TYR A 10 -4.126 0.566 -4.312 1.00 0.49 H new ATOM 0 HA TYR A 10 -5.144 -0.102 -6.950 1.00 0.53 H new ATOM 0 HB2 TYR A 10 -5.849 1.831 -5.412 1.00 0.60 H new ATOM 0 HB3 TYR A 10 -4.262 2.526 -5.673 1.00 0.60 H new ATOM 0 HD1 TYR A 10 -7.269 1.308 -7.538 1.00 1.62 H new ATOM 0 HD2 TYR A 10 -3.895 3.986 -7.520 1.00 1.04 H new ATOM 0 HE1 TYR A 10 -8.184 2.482 -9.526 1.00 2.16 H new ATOM 0 HE2 TYR A 10 -4.946 5.312 -9.342 1.00 1.56 H new ATOM 0 HH TYR A 10 -6.589 5.407 -10.850 1.00 2.63 H new ATOM 164 N THR A 11 -3.016 -0.193 -8.230 1.00 0.46 N ATOM 165 CA THR A 11 -1.828 -0.124 -9.081 1.00 0.45 C ATOM 166 C THR A 11 -1.808 1.207 -9.826 1.00 0.50 C ATOM 167 O THR A 11 -0.735 1.752 -10.079 1.00 0.55 O ATOM 168 CB THR A 11 -1.738 -1.360 -10.002 1.00 0.50 C ATOM 169 OG1 THR A 11 -1.142 -2.390 -9.251 1.00 0.60 O ATOM 170 CG2 THR A 11 -0.851 -1.231 -11.241 1.00 0.50 C ATOM 0 H THR A 11 -3.711 -0.877 -8.528 1.00 0.46 H new ATOM 0 HA THR A 11 -0.927 -0.154 -8.469 1.00 0.45 H new ATOM 0 HB THR A 11 -2.759 -1.525 -10.347 1.00 0.50 H new ATOM 0 HG1 THR A 11 -0.270 -2.091 -8.920 1.00 0.60 H new ATOM 0 HG21 THR A 11 -0.873 -2.165 -11.803 1.00 0.50 H new ATOM 0 HG22 THR A 11 -1.220 -0.420 -11.870 1.00 0.50 H new ATOM 0 HG23 THR A 11 0.173 -1.016 -10.935 1.00 0.50 H new ATOM 178 N GLY A 12 -2.993 1.725 -10.165 1.00 0.62 N ATOM 179 CA GLY A 12 -3.137 2.885 -11.021 1.00 0.75 C ATOM 180 C GLY A 12 -2.884 2.487 -12.471 1.00 0.68 C ATOM 181 O GLY A 12 -2.272 1.455 -12.739 1.00 0.73 O ATOM 0 H GLY A 12 -3.882 1.340 -9.845 1.00 0.62 H new ATOM 0 HA2 GLY A 12 -4.138 3.303 -10.918 1.00 0.75 H new ATOM 0 HA3 GLY A 12 -2.434 3.662 -10.719 1.00 0.75 H new ATOM 185 N PRO A 13 -3.349 3.280 -13.440 1.00 0.71 N ATOM 186 CA PRO A 13 -3.098 3.004 -14.841 1.00 0.77 C ATOM 187 C PRO A 13 -1.639 3.349 -15.181 1.00 0.77 C ATOM 188 O PRO A 13 -1.422 4.148 -16.089 1.00 1.46 O ATOM 189 CB PRO A 13 -4.124 3.883 -15.577 1.00 0.97 C ATOM 190 CG PRO A 13 -4.260 5.097 -14.656 1.00 1.00 C ATOM 191 CD PRO A 13 -4.178 4.460 -13.268 1.00 0.88 C ATOM 0 HA PRO A 13 -3.214 1.958 -15.124 1.00 0.77 H new ATOM 0 HB2 PRO A 13 -3.774 4.167 -16.570 1.00 0.97 H new ATOM 0 HB3 PRO A 13 -5.076 3.368 -15.709 1.00 0.97 H new ATOM 0 HG2 PRO A 13 -3.463 5.823 -14.819 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -5.204 5.620 -14.809 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -3.740 5.147 -12.544 1.00 0.88 H new ATOM 0 HD3 PRO A 13 -5.168 4.195 -12.897 1.00 0.88 H new ATOM 199 N CYS A 14 -0.638 2.769 -14.482 1.00 0.66 N ATOM 200 CA CYS A 14 0.759 3.026 -14.836 1.00 0.58 C ATOM 201 C CYS A 14 1.500 1.722 -15.137 1.00 0.80 C ATOM 202 O CYS A 14 1.223 0.690 -14.525 1.00 1.30 O ATOM 203 CB CYS A 14 1.410 3.868 -13.745 1.00 0.74 C ATOM 204 SG CYS A 14 0.496 5.407 -13.434 1.00 1.34 S ATOM 0 H CYS A 14 -0.773 2.138 -13.692 1.00 0.66 H new ATOM 0 HA CYS A 14 0.811 3.603 -15.759 1.00 0.58 H new ATOM 0 HB2 CYS A 14 1.466 3.287 -12.824 1.00 0.74 H new ATOM 0 HB3 CYS A 14 2.434 4.107 -14.034 1.00 0.74 H new ATOM 209 N LYS A 15 2.401 1.740 -16.129 1.00 0.73 N ATOM 210 CA LYS A 15 2.864 0.509 -16.781 1.00 0.89 C ATOM 211 C LYS A 15 4.222 0.186 -16.185 1.00 0.87 C ATOM 212 O LYS A 15 5.242 0.145 -16.865 1.00 1.43 O ATOM 213 CB LYS A 15 2.871 0.588 -18.331 1.00 1.16 C ATOM 214 CG LYS A 15 1.570 0.096 -19.000 1.00 1.62 C ATOM 215 CD LYS A 15 0.556 1.214 -19.281 1.00 2.71 C ATOM 216 CE LYS A 15 0.801 1.891 -20.642 1.00 3.51 C ATOM 217 NZ LYS A 15 0.219 1.134 -21.775 1.00 4.13 N ATOM 0 H LYS A 15 2.823 2.593 -16.497 1.00 0.73 H new ATOM 0 HA LYS A 15 2.163 -0.303 -16.587 1.00 0.89 H new ATOM 0 HB2 LYS A 15 3.050 1.621 -18.629 1.00 1.16 H new ATOM 0 HB3 LYS A 15 3.706 -0.003 -18.709 1.00 1.16 H new ATOM 0 HG2 LYS A 15 1.820 -0.399 -19.938 1.00 1.62 H new ATOM 0 HG3 LYS A 15 1.103 -0.652 -18.359 1.00 1.62 H new ATOM 0 HD2 LYS A 15 -0.453 0.802 -19.258 1.00 2.71 H new ATOM 0 HD3 LYS A 15 0.613 1.961 -18.490 1.00 2.71 H new ATOM 0 HE2 LYS A 15 0.375 2.894 -20.625 1.00 3.51 H new ATOM 0 HE3 LYS A 15 1.874 2.003 -20.799 1.00 3.51 H new ATOM 0 HZ1 LYS A 15 0.414 1.636 -22.665 1.00 4.13 H new ATOM 0 HZ2 LYS A 15 0.643 0.185 -21.813 1.00 4.13 H new ATOM 0 HZ3 LYS A 15 -0.809 1.049 -21.644 1.00 4.13 H new ATOM 231 N ALA A 16 4.198 -0.025 -14.875 1.00 0.88 N ATOM 232 CA ALA A 16 5.367 -0.305 -14.075 1.00 0.83 C ATOM 233 C ALA A 16 4.922 -1.227 -12.947 1.00 0.82 C ATOM 234 O ALA A 16 3.730 -1.306 -12.646 1.00 0.90 O ATOM 235 CB ALA A 16 5.956 1.021 -13.593 1.00 0.80 C ATOM 0 H ALA A 16 3.335 -0.004 -14.331 1.00 0.88 H new ATOM 0 HA ALA A 16 6.159 -0.809 -14.629 1.00 0.83 H new ATOM 0 HB1 ALA A 16 6.841 0.827 -12.987 1.00 0.80 H new ATOM 0 HB2 ALA A 16 6.232 1.631 -14.453 1.00 0.80 H new ATOM 0 HB3 ALA A 16 5.215 1.552 -12.995 1.00 0.80 H new ATOM 241 N ARG A 17 5.853 -2.013 -12.407 1.00 0.87 N ATOM 242 CA ARG A 17 5.571 -3.020 -11.389 1.00 0.93 C ATOM 243 C ARG A 17 6.538 -2.765 -10.230 1.00 1.03 C ATOM 244 O ARG A 17 7.396 -3.582 -9.904 1.00 1.98 O ATOM 245 CB ARG A 17 5.790 -4.453 -11.901 1.00 0.95 C ATOM 246 CG ARG A 17 4.876 -5.177 -12.913 1.00 1.63 C ATOM 247 CD ARG A 17 4.304 -4.389 -14.088 1.00 2.21 C ATOM 248 NE ARG A 17 3.125 -3.615 -13.670 1.00 3.77 N ATOM 249 CZ ARG A 17 2.079 -3.273 -14.432 1.00 4.54 C ATOM 250 NH1 ARG A 17 2.057 -3.619 -15.722 1.00 4.04 N ATOM 251 NH2 ARG A 17 1.071 -2.573 -13.903 1.00 6.36 N ATOM 0 H ARG A 17 6.838 -1.966 -12.669 1.00 0.87 H new ATOM 0 HA ARG A 17 4.525 -2.938 -11.093 1.00 0.93 H new ATOM 0 HB2 ARG A 17 6.790 -4.467 -12.336 1.00 0.95 H new ATOM 0 HB3 ARG A 17 5.819 -5.087 -11.015 1.00 0.95 H new ATOM 0 HG2 ARG A 17 5.438 -6.017 -13.322 1.00 1.63 H new ATOM 0 HG3 ARG A 17 4.037 -5.596 -12.358 1.00 1.63 H new ATOM 0 HD2 ARG A 17 5.064 -3.717 -14.486 1.00 2.21 H new ATOM 0 HD3 ARG A 17 4.030 -5.072 -14.892 1.00 2.21 H new ATOM 0 HE ARG A 17 3.102 -3.307 -12.698 1.00 3.77 H new ATOM 0 HH11 ARG A 17 2.835 -4.142 -16.123 1.00 4.04 H new ATOM 0 HH12 ARG A 17 1.262 -3.360 -16.306 1.00 4.04 H new ATOM 0 HH21 ARG A 17 1.100 -2.300 -12.921 1.00 6.36 H new ATOM 0 HH22 ARG A 17 0.273 -2.311 -14.482 1.00 6.36 H new ATOM 265 N ILE A 18 6.410 -1.599 -9.624 1.00 0.39 N ATOM 266 CA ILE A 18 7.216 -1.188 -8.491 1.00 0.40 C ATOM 267 C ILE A 18 6.687 -1.906 -7.255 1.00 0.34 C ATOM 268 O ILE A 18 5.542 -1.695 -6.867 1.00 0.28 O ATOM 269 CB ILE A 18 7.160 0.341 -8.341 1.00 0.41 C ATOM 270 CG1 ILE A 18 7.604 0.960 -9.673 1.00 0.51 C ATOM 271 CG2 ILE A 18 8.058 0.797 -7.181 1.00 0.46 C ATOM 272 CD1 ILE A 18 7.655 2.484 -9.651 1.00 0.59 C ATOM 0 H ILE A 18 5.728 -0.897 -9.912 1.00 0.39 H new ATOM 0 HA ILE A 18 8.263 -1.456 -8.633 1.00 0.40 H new ATOM 0 HB ILE A 18 6.147 0.668 -8.107 1.00 0.41 H new ATOM 0 HG12 ILE A 18 8.591 0.575 -9.932 1.00 0.51 H new ATOM 0 HG13 ILE A 18 6.920 0.639 -10.459 1.00 0.51 H new ATOM 0 HG21 ILE A 18 8.008 1.882 -7.087 1.00 0.46 H new ATOM 0 HG22 ILE A 18 7.717 0.336 -6.254 1.00 0.46 H new ATOM 0 HG23 ILE A 18 9.087 0.497 -7.378 1.00 0.46 H new ATOM 0 HD11 ILE A 18 7.977 2.851 -10.626 1.00 0.59 H new ATOM 0 HD12 ILE A 18 6.664 2.878 -9.424 1.00 0.59 H new ATOM 0 HD13 ILE A 18 8.360 2.813 -8.888 1.00 0.59 H new ATOM 284 N ILE A 19 7.505 -2.752 -6.630 1.00 0.39 N ATOM 285 CA ILE A 19 7.123 -3.389 -5.379 1.00 0.35 C ATOM 286 C ILE A 19 6.878 -2.293 -4.333 1.00 0.36 C ATOM 287 O ILE A 19 7.723 -1.420 -4.126 1.00 0.45 O ATOM 288 CB ILE A 19 8.189 -4.411 -4.935 1.00 0.41 C ATOM 289 CG1 ILE A 19 8.479 -5.478 -6.012 1.00 0.45 C ATOM 290 CG2 ILE A 19 7.771 -5.088 -3.618 1.00 0.40 C ATOM 291 CD1 ILE A 19 7.335 -6.475 -6.232 1.00 0.40 C ATOM 0 H ILE A 19 8.431 -3.009 -6.971 1.00 0.39 H new ATOM 0 HA ILE A 19 6.201 -3.957 -5.506 1.00 0.35 H new ATOM 0 HB ILE A 19 9.112 -3.853 -4.780 1.00 0.41 H new ATOM 0 HG12 ILE A 19 8.696 -4.977 -6.955 1.00 0.45 H new ATOM 0 HG13 ILE A 19 9.377 -6.028 -5.730 1.00 0.45 H new ATOM 0 HG21 ILE A 19 8.535 -5.806 -3.320 1.00 0.40 H new ATOM 0 HG22 ILE A 19 7.659 -4.333 -2.840 1.00 0.40 H new ATOM 0 HG23 ILE A 19 6.822 -5.606 -3.760 1.00 0.40 H new ATOM 0 HD11 ILE A 19 7.619 -7.190 -7.004 1.00 0.40 H new ATOM 0 HD12 ILE A 19 7.131 -7.006 -5.302 1.00 0.40 H new ATOM 0 HD13 ILE A 19 6.440 -5.938 -6.547 1.00 0.40 H new ATOM 303 N ARG A 20 5.704 -2.322 -3.707 1.00 0.29 N ATOM 304 CA ARG A 20 5.253 -1.388 -2.690 1.00 0.32 C ATOM 305 C ARG A 20 4.595 -2.185 -1.572 1.00 0.30 C ATOM 306 O ARG A 20 4.430 -3.395 -1.711 1.00 0.29 O ATOM 307 CB ARG A 20 4.245 -0.419 -3.322 1.00 0.37 C ATOM 308 CG ARG A 20 4.928 0.774 -4.000 1.00 0.34 C ATOM 309 CD ARG A 20 5.658 1.619 -2.950 1.00 0.53 C ATOM 310 NE ARG A 20 5.751 3.032 -3.353 1.00 1.41 N ATOM 311 CZ ARG A 20 5.535 4.077 -2.534 1.00 2.44 C ATOM 312 NH1 ARG A 20 5.314 3.872 -1.230 1.00 3.08 N ATOM 313 NH2 ARG A 20 5.542 5.320 -3.032 1.00 3.25 N ATOM 0 H ARG A 20 5.007 -3.039 -3.910 1.00 0.29 H new ATOM 0 HA ARG A 20 6.087 -0.815 -2.285 1.00 0.32 H new ATOM 0 HB2 ARG A 20 3.642 -0.954 -4.056 1.00 0.37 H new ATOM 0 HB3 ARG A 20 3.563 -0.055 -2.553 1.00 0.37 H new ATOM 0 HG2 ARG A 20 5.634 0.422 -4.752 1.00 0.34 H new ATOM 0 HG3 ARG A 20 4.187 1.382 -4.519 1.00 0.34 H new ATOM 0 HD2 ARG A 20 5.134 1.547 -1.997 1.00 0.53 H new ATOM 0 HD3 ARG A 20 6.660 1.219 -2.794 1.00 0.53 H new ATOM 0 HE ARG A 20 5.997 3.233 -4.322 1.00 1.41 H new ATOM 0 HH11 ARG A 20 5.309 2.923 -0.857 1.00 3.08 H new ATOM 0 HH12 ARG A 20 5.150 4.665 -0.610 1.00 3.08 H new ATOM 0 HH21 ARG A 20 5.710 5.470 -4.027 1.00 3.25 H new ATOM 0 HH22 ARG A 20 5.379 6.117 -2.417 1.00 3.25 H new ATOM 327 N TYR A 21 4.228 -1.518 -0.470 1.00 0.33 N ATOM 328 CA TYR A 21 3.534 -2.159 0.638 1.00 0.32 C ATOM 329 C TYR A 21 2.282 -1.371 0.989 1.00 0.32 C ATOM 330 O TYR A 21 2.165 -0.205 0.619 1.00 0.34 O ATOM 331 CB TYR A 21 4.410 -2.331 1.892 1.00 0.33 C ATOM 332 CG TYR A 21 5.827 -2.869 1.728 1.00 0.38 C ATOM 333 CD1 TYR A 21 6.737 -2.279 0.828 1.00 0.41 C ATOM 334 CD2 TYR A 21 6.263 -3.951 2.518 1.00 0.43 C ATOM 335 CE1 TYR A 21 7.944 -2.924 0.519 1.00 0.48 C ATOM 336 CE2 TYR A 21 7.534 -4.517 2.304 1.00 0.50 C ATOM 337 CZ TYR A 21 8.351 -4.038 1.265 1.00 0.53 C ATOM 338 OH TYR A 21 9.538 -4.643 0.979 1.00 0.67 O ATOM 0 H TYR A 21 4.406 -0.524 -0.328 1.00 0.33 H new ATOM 0 HA TYR A 21 3.271 -3.162 0.301 1.00 0.32 H new ATOM 0 HB2 TYR A 21 4.480 -1.360 2.382 1.00 0.33 H new ATOM 0 HB3 TYR A 21 3.881 -2.995 2.576 1.00 0.33 H new ATOM 0 HD1 TYR A 21 6.504 -1.327 0.374 1.00 0.41 H new ATOM 0 HD2 TYR A 21 5.620 -4.347 3.290 1.00 0.43 H new ATOM 0 HE1 TYR A 21 8.558 -2.562 -0.292 1.00 0.48 H new ATOM 0 HE2 TYR A 21 7.882 -5.319 2.938 1.00 0.50 H new ATOM 0 HH TYR A 21 9.675 -5.399 1.587 1.00 0.67 H new ATOM 348 N PHE A 22 1.372 -1.999 1.722 1.00 0.31 N ATOM 349 CA PHE A 22 0.078 -1.450 2.104 1.00 0.32 C ATOM 350 C PHE A 22 -0.328 -2.137 3.394 1.00 0.34 C ATOM 351 O PHE A 22 0.064 -3.283 3.617 1.00 0.37 O ATOM 352 CB PHE A 22 -1.001 -1.636 1.014 1.00 0.30 C ATOM 353 CG PHE A 22 -1.551 -3.040 0.785 1.00 0.24 C ATOM 354 CD1 PHE A 22 -0.698 -4.089 0.392 1.00 0.23 C ATOM 355 CD2 PHE A 22 -2.940 -3.274 0.863 1.00 0.34 C ATOM 356 CE1 PHE A 22 -1.217 -5.365 0.119 1.00 0.22 C ATOM 357 CE2 PHE A 22 -3.461 -4.547 0.574 1.00 0.33 C ATOM 358 CZ PHE A 22 -2.601 -5.593 0.197 1.00 0.22 C ATOM 0 H PHE A 22 1.521 -2.942 2.081 1.00 0.31 H new ATOM 0 HA PHE A 22 0.166 -0.372 2.237 1.00 0.32 H new ATOM 0 HB2 PHE A 22 -1.840 -0.984 1.259 1.00 0.30 H new ATOM 0 HB3 PHE A 22 -0.587 -1.281 0.070 1.00 0.30 H new ATOM 0 HD1 PHE A 22 0.363 -3.911 0.300 1.00 0.23 H new ATOM 0 HD2 PHE A 22 -3.606 -2.472 1.146 1.00 0.34 H new ATOM 0 HE1 PHE A 22 -0.552 -6.172 -0.151 1.00 0.22 H new ATOM 0 HE2 PHE A 22 -4.525 -4.722 0.642 1.00 0.33 H new ATOM 0 HZ PHE A 22 -3.003 -6.569 -0.032 1.00 0.22 H new ATOM 368 N TYR A 23 -1.106 -1.462 4.236 1.00 0.34 N ATOM 369 CA TYR A 23 -1.838 -2.168 5.268 1.00 0.33 C ATOM 370 C TYR A 23 -2.994 -2.881 4.568 1.00 0.36 C ATOM 371 O TYR A 23 -3.742 -2.242 3.824 1.00 0.56 O ATOM 372 CB TYR A 23 -2.324 -1.192 6.343 1.00 0.36 C ATOM 373 CG TYR A 23 -2.999 -1.867 7.524 1.00 0.37 C ATOM 374 CD1 TYR A 23 -4.331 -2.296 7.395 1.00 0.54 C ATOM 375 CD2 TYR A 23 -2.359 -1.962 8.777 1.00 0.51 C ATOM 376 CE1 TYR A 23 -5.054 -2.701 8.522 1.00 0.67 C ATOM 377 CE2 TYR A 23 -3.076 -2.419 9.902 1.00 0.61 C ATOM 378 CZ TYR A 23 -4.432 -2.774 9.774 1.00 0.62 C ATOM 379 OH TYR A 23 -5.160 -3.272 10.807 1.00 0.87 O ATOM 0 H TYR A 23 -1.241 -0.451 4.222 1.00 0.34 H new ATOM 0 HA TYR A 23 -1.210 -2.894 5.785 1.00 0.33 H new ATOM 0 HB2 TYR A 23 -1.475 -0.612 6.705 1.00 0.36 H new ATOM 0 HB3 TYR A 23 -3.022 -0.487 5.892 1.00 0.36 H new ATOM 0 HD1 TYR A 23 -4.798 -2.313 6.422 1.00 0.54 H new ATOM 0 HD2 TYR A 23 -1.320 -1.685 8.875 1.00 0.51 H new ATOM 0 HE1 TYR A 23 -6.098 -2.959 8.426 1.00 0.67 H new ATOM 0 HE2 TYR A 23 -2.585 -2.497 10.861 1.00 0.61 H new ATOM 0 HH TYR A 23 -4.615 -3.271 11.622 1.00 0.87 H new ATOM 389 N ASN A 24 -3.133 -4.190 4.802 1.00 0.27 N ATOM 390 CA ASN A 24 -4.278 -4.953 4.313 1.00 0.33 C ATOM 391 C ASN A 24 -5.197 -5.294 5.469 1.00 0.32 C ATOM 392 O ASN A 24 -4.935 -6.263 6.180 1.00 0.40 O ATOM 393 CB ASN A 24 -3.799 -6.247 3.667 1.00 0.40 C ATOM 394 CG ASN A 24 -4.899 -7.168 3.172 1.00 0.45 C ATOM 395 OD1 ASN A 24 -6.060 -6.781 3.082 1.00 0.47 O ATOM 396 ND2 ASN A 24 -4.533 -8.399 2.832 1.00 0.54 N ATOM 0 H ASN A 24 -2.459 -4.743 5.331 1.00 0.27 H new ATOM 0 HA ASN A 24 -4.814 -4.352 3.579 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -3.151 -5.997 2.827 1.00 0.40 H new ATOM 0 HB3 ASN A 24 -3.189 -6.791 4.389 1.00 0.40 H new ATOM 0 HD21 ASN A 24 -5.227 -9.059 2.482 1.00 0.54 H new ATOM 0 HD22 ASN A 24 -3.558 -8.684 2.921 1.00 0.54 H new ATOM 403 N ALA A 25 -6.312 -4.575 5.610 1.00 0.27 N ATOM 404 CA ALA A 25 -7.345 -4.899 6.579 1.00 0.29 C ATOM 405 C ALA A 25 -7.813 -6.350 6.504 1.00 0.38 C ATOM 406 O ALA A 25 -8.327 -6.861 7.496 1.00 0.48 O ATOM 407 CB ALA A 25 -8.537 -3.971 6.371 1.00 0.30 C ATOM 0 H ALA A 25 -6.519 -3.748 5.049 1.00 0.27 H new ATOM 0 HA ALA A 25 -6.907 -4.761 7.568 1.00 0.29 H new ATOM 0 HB1 ALA A 25 -9.315 -4.210 7.096 1.00 0.30 H new ATOM 0 HB2 ALA A 25 -8.221 -2.937 6.506 1.00 0.30 H new ATOM 0 HB3 ALA A 25 -8.928 -4.102 5.362 1.00 0.30 H new ATOM 413 N LYS A 26 -7.648 -7.030 5.363 1.00 0.43 N ATOM 414 CA LYS A 26 -8.135 -8.402 5.278 1.00 0.58 C ATOM 415 C LYS A 26 -7.245 -9.323 6.126 1.00 0.76 C ATOM 416 O LYS A 26 -7.688 -10.390 6.545 1.00 1.01 O ATOM 417 CB LYS A 26 -8.277 -8.819 3.804 1.00 0.72 C ATOM 418 CG LYS A 26 -9.343 -9.907 3.571 1.00 0.89 C ATOM 419 CD LYS A 26 -8.770 -11.330 3.601 1.00 2.27 C ATOM 420 CE LYS A 26 -8.021 -11.662 2.303 1.00 3.26 C ATOM 421 NZ LYS A 26 -6.989 -12.696 2.521 1.00 4.85 N ATOM 0 H LYS A 26 -7.200 -6.668 4.521 1.00 0.43 H new ATOM 0 HA LYS A 26 -9.136 -8.487 5.702 1.00 0.58 H new ATOM 0 HB2 LYS A 26 -8.530 -7.941 3.209 1.00 0.72 H new ATOM 0 HB3 LYS A 26 -7.315 -9.182 3.443 1.00 0.72 H new ATOM 0 HG2 LYS A 26 -10.117 -9.818 4.333 1.00 0.89 H new ATOM 0 HG3 LYS A 26 -9.823 -9.736 2.608 1.00 0.89 H new ATOM 0 HD2 LYS A 26 -8.093 -11.433 4.449 1.00 2.27 H new ATOM 0 HD3 LYS A 26 -9.578 -12.046 3.749 1.00 2.27 H new ATOM 0 HE2 LYS A 26 -8.730 -12.008 1.551 1.00 3.26 H new ATOM 0 HE3 LYS A 26 -7.555 -10.759 1.910 1.00 3.26 H new ATOM 0 HZ1 LYS A 26 -6.503 -12.896 1.624 1.00 4.85 H new ATOM 0 HZ2 LYS A 26 -6.299 -12.356 3.220 1.00 4.85 H new ATOM 0 HZ3 LYS A 26 -7.438 -13.566 2.873 1.00 4.85 H new ATOM 435 N ALA A 27 -5.997 -8.912 6.383 1.00 0.69 N ATOM 436 CA ALA A 27 -5.044 -9.634 7.220 1.00 0.92 C ATOM 437 C ALA A 27 -4.664 -8.847 8.486 1.00 0.99 C ATOM 438 O ALA A 27 -4.084 -9.420 9.404 1.00 1.29 O ATOM 439 CB ALA A 27 -3.821 -9.975 6.363 1.00 0.93 C ATOM 0 H ALA A 27 -5.617 -8.045 6.002 1.00 0.69 H new ATOM 0 HA ALA A 27 -5.504 -10.553 7.583 1.00 0.92 H new ATOM 0 HB1 ALA A 27 -3.093 -10.516 6.967 1.00 0.93 H new ATOM 0 HB2 ALA A 27 -4.128 -10.597 5.522 1.00 0.93 H new ATOM 0 HB3 ALA A 27 -3.371 -9.055 5.989 1.00 0.93 H new ATOM 445 N GLY A 28 -4.968 -7.547 8.540 1.00 0.87 N ATOM 446 CA GLY A 28 -4.617 -6.660 9.639 1.00 1.04 C ATOM 447 C GLY A 28 -3.104 -6.592 9.824 1.00 0.92 C ATOM 448 O GLY A 28 -2.602 -6.727 10.938 1.00 1.85 O ATOM 0 H GLY A 28 -5.480 -7.074 7.795 1.00 0.87 H new ATOM 0 HA2 GLY A 28 -5.009 -5.662 9.445 1.00 1.04 H new ATOM 0 HA3 GLY A 28 -5.084 -7.012 10.559 1.00 1.04 H new ATOM 452 N LEU A 29 -2.365 -6.412 8.723 1.00 0.53 N ATOM 453 CA LEU A 29 -0.910 -6.470 8.737 1.00 0.40 C ATOM 454 C LEU A 29 -0.399 -5.762 7.480 1.00 0.41 C ATOM 455 O LEU A 29 -1.144 -5.614 6.506 1.00 0.66 O ATOM 456 CB LEU A 29 -0.485 -7.953 8.846 1.00 0.77 C ATOM 457 CG LEU A 29 0.920 -8.297 9.379 1.00 0.99 C ATOM 458 CD1 LEU A 29 2.021 -8.270 8.315 1.00 2.31 C ATOM 459 CD2 LEU A 29 1.325 -7.452 10.592 1.00 2.55 C ATOM 0 H LEU A 29 -2.763 -6.223 7.803 1.00 0.53 H new ATOM 0 HA LEU A 29 -0.471 -5.957 9.592 1.00 0.40 H new ATOM 0 HB2 LEU A 29 -1.210 -8.456 9.486 1.00 0.77 H new ATOM 0 HB3 LEU A 29 -0.576 -8.394 7.853 1.00 0.77 H new ATOM 0 HG LEU A 29 0.826 -9.333 9.705 1.00 0.99 H new ATOM 0 HD11 LEU A 29 2.977 -8.523 8.774 1.00 2.31 H new ATOM 0 HD12 LEU A 29 1.790 -8.995 7.534 1.00 2.31 H new ATOM 0 HD13 LEU A 29 2.081 -7.273 7.879 1.00 2.31 H new ATOM 0 HD21 LEU A 29 2.323 -7.742 10.920 1.00 2.55 H new ATOM 0 HD22 LEU A 29 1.325 -6.397 10.317 1.00 2.55 H new ATOM 0 HD23 LEU A 29 0.615 -7.615 11.403 1.00 2.55 H new ATOM 471 N CYS A 30 0.854 -5.310 7.497 1.00 0.29 N ATOM 472 CA CYS A 30 1.477 -4.602 6.390 1.00 0.33 C ATOM 473 C CYS A 30 2.070 -5.620 5.421 1.00 0.35 C ATOM 474 O CYS A 30 2.858 -6.469 5.827 1.00 0.40 O ATOM 475 CB CYS A 30 2.554 -3.688 6.967 1.00 0.42 C ATOM 476 SG CYS A 30 1.899 -2.342 7.980 1.00 0.49 S ATOM 0 H CYS A 30 1.473 -5.430 8.299 1.00 0.29 H new ATOM 0 HA CYS A 30 0.753 -3.999 5.842 1.00 0.33 H new ATOM 0 HB2 CYS A 30 3.239 -4.284 7.570 1.00 0.42 H new ATOM 0 HB3 CYS A 30 3.136 -3.265 6.148 1.00 0.42 H new ATOM 481 N GLN A 31 1.666 -5.567 4.153 1.00 0.37 N ATOM 482 CA GLN A 31 1.970 -6.569 3.139 1.00 0.38 C ATOM 483 C GLN A 31 2.485 -5.878 1.894 1.00 0.33 C ATOM 484 O GLN A 31 2.284 -4.679 1.728 1.00 0.30 O ATOM 485 CB GLN A 31 0.698 -7.344 2.777 1.00 0.49 C ATOM 486 CG GLN A 31 0.474 -8.545 3.698 1.00 0.64 C ATOM 487 CD GLN A 31 -0.980 -8.649 4.135 1.00 1.15 C ATOM 488 OE1 GLN A 31 -1.832 -9.210 3.449 1.00 1.59 O ATOM 489 NE2 GLN A 31 -1.284 -8.078 5.292 1.00 2.51 N ATOM 0 H GLN A 31 1.099 -4.799 3.794 1.00 0.37 H new ATOM 0 HA GLN A 31 2.721 -7.256 3.529 1.00 0.38 H new ATOM 0 HB2 GLN A 31 -0.162 -6.677 2.837 1.00 0.49 H new ATOM 0 HB3 GLN A 31 0.764 -7.687 1.744 1.00 0.49 H new ATOM 0 HG2 GLN A 31 0.766 -9.460 3.182 1.00 0.64 H new ATOM 0 HG3 GLN A 31 1.113 -8.456 4.576 1.00 0.64 H new ATOM 0 HE21 GLN A 31 -0.557 -7.619 5.841 1.00 2.51 H new ATOM 0 HE22 GLN A 31 -2.245 -8.097 5.633 1.00 2.51 H new ATOM 498 N THR A 32 3.122 -6.660 1.028 1.00 0.40 N ATOM 499 CA THR A 32 3.712 -6.209 -0.219 1.00 0.33 C ATOM 500 C THR A 32 2.677 -6.316 -1.342 1.00 0.30 C ATOM 501 O THR A 32 1.778 -7.152 -1.273 1.00 0.37 O ATOM 502 CB THR A 32 4.946 -7.072 -0.530 1.00 0.34 C ATOM 503 OG1 THR A 32 4.572 -8.432 -0.657 1.00 0.39 O ATOM 504 CG2 THR A 32 5.990 -6.994 0.591 1.00 0.52 C ATOM 0 H THR A 32 3.244 -7.660 1.185 1.00 0.40 H new ATOM 0 HA THR A 32 4.022 -5.167 -0.134 1.00 0.33 H new ATOM 0 HB THR A 32 5.371 -6.689 -1.458 1.00 0.34 H new ATOM 0 HG1 THR A 32 5.365 -8.972 -0.857 1.00 0.39 H new ATOM 0 HG21 THR A 32 6.847 -7.617 0.334 1.00 0.52 H new ATOM 0 HG22 THR A 32 6.316 -5.961 0.713 1.00 0.52 H new ATOM 0 HG23 THR A 32 5.550 -7.348 1.523 1.00 0.52 H new ATOM 512 N PHE A 33 2.829 -5.524 -2.402 1.00 0.25 N ATOM 513 CA PHE A 33 2.071 -5.650 -3.636 1.00 0.26 C ATOM 514 C PHE A 33 2.882 -5.001 -4.754 1.00 0.21 C ATOM 515 O PHE A 33 3.878 -4.330 -4.483 1.00 0.22 O ATOM 516 CB PHE A 33 0.681 -5.007 -3.501 1.00 0.31 C ATOM 517 CG PHE A 33 0.653 -3.487 -3.533 1.00 0.26 C ATOM 518 CD1 PHE A 33 1.143 -2.741 -2.445 1.00 0.27 C ATOM 519 CD2 PHE A 33 0.063 -2.817 -4.621 1.00 0.28 C ATOM 520 CE1 PHE A 33 0.994 -1.343 -2.428 1.00 0.30 C ATOM 521 CE2 PHE A 33 -0.081 -1.420 -4.605 1.00 0.28 C ATOM 522 CZ PHE A 33 0.373 -0.683 -3.499 1.00 0.30 C ATOM 0 H PHE A 33 3.502 -4.758 -2.422 1.00 0.25 H new ATOM 0 HA PHE A 33 1.903 -6.702 -3.867 1.00 0.26 H new ATOM 0 HB2 PHE A 33 0.048 -5.381 -4.306 1.00 0.31 H new ATOM 0 HB3 PHE A 33 0.236 -5.341 -2.564 1.00 0.31 H new ATOM 0 HD1 PHE A 33 1.633 -3.242 -1.623 1.00 0.27 H new ATOM 0 HD2 PHE A 33 -0.282 -3.381 -5.475 1.00 0.28 H new ATOM 0 HE1 PHE A 33 1.360 -0.774 -1.586 1.00 0.30 H new ATOM 0 HE2 PHE A 33 -0.540 -0.914 -5.441 1.00 0.28 H new ATOM 0 HZ PHE A 33 0.244 0.389 -3.473 1.00 0.30 H new ATOM 532 N VAL A 34 2.464 -5.199 -6.004 1.00 0.27 N ATOM 533 CA VAL A 34 3.032 -4.490 -7.137 1.00 0.26 C ATOM 534 C VAL A 34 2.203 -3.235 -7.368 1.00 0.25 C ATOM 535 O VAL A 34 0.985 -3.332 -7.486 1.00 0.33 O ATOM 536 CB VAL A 34 2.995 -5.375 -8.387 1.00 0.34 C ATOM 537 CG1 VAL A 34 3.487 -4.542 -9.571 1.00 0.35 C ATOM 538 CG2 VAL A 34 3.908 -6.596 -8.221 1.00 0.40 C ATOM 0 H VAL A 34 1.724 -5.855 -6.253 1.00 0.27 H new ATOM 0 HA VAL A 34 4.071 -4.229 -6.934 1.00 0.26 H new ATOM 0 HB VAL A 34 1.977 -5.728 -8.549 1.00 0.34 H new ATOM 0 HG11 VAL A 34 3.470 -5.150 -10.476 1.00 0.35 H new ATOM 0 HG12 VAL A 34 2.836 -3.677 -9.703 1.00 0.35 H new ATOM 0 HG13 VAL A 34 4.505 -4.204 -9.380 1.00 0.35 H new ATOM 0 HG21 VAL A 34 3.864 -7.208 -9.122 1.00 0.40 H new ATOM 0 HG22 VAL A 34 4.933 -6.264 -8.057 1.00 0.40 H new ATOM 0 HG23 VAL A 34 3.576 -7.185 -7.366 1.00 0.40 H new ATOM 548 N TYR A 35 2.858 -2.082 -7.479 1.00 0.27 N ATOM 549 CA TYR A 35 2.241 -0.804 -7.757 1.00 0.24 C ATOM 550 C TYR A 35 2.764 -0.313 -9.104 1.00 0.25 C ATOM 551 O TYR A 35 3.881 -0.634 -9.498 1.00 0.32 O ATOM 552 CB TYR A 35 2.620 0.150 -6.623 1.00 0.24 C ATOM 553 CG TYR A 35 2.405 1.625 -6.889 1.00 0.24 C ATOM 554 CD1 TYR A 35 1.106 2.160 -6.974 1.00 0.30 C ATOM 555 CD2 TYR A 35 3.520 2.475 -6.992 1.00 0.28 C ATOM 556 CE1 TYR A 35 0.934 3.542 -7.178 1.00 0.40 C ATOM 557 CE2 TYR A 35 3.339 3.858 -7.128 1.00 0.38 C ATOM 558 CZ TYR A 35 2.051 4.372 -7.305 1.00 0.44 C ATOM 559 OH TYR A 35 1.888 5.680 -7.612 1.00 0.66 O ATOM 0 H TYR A 35 3.870 -2.018 -7.372 1.00 0.27 H new ATOM 0 HA TYR A 35 1.154 -0.870 -7.811 1.00 0.24 H new ATOM 0 HB2 TYR A 35 2.047 -0.125 -5.738 1.00 0.24 H new ATOM 0 HB3 TYR A 35 3.672 -0.005 -6.382 1.00 0.24 H new ATOM 0 HD1 TYR A 35 0.246 1.513 -6.883 1.00 0.30 H new ATOM 0 HD2 TYR A 35 4.517 2.062 -6.966 1.00 0.28 H new ATOM 0 HE1 TYR A 35 -0.060 3.960 -7.236 1.00 0.40 H new ATOM 0 HE2 TYR A 35 4.190 4.523 -7.096 1.00 0.38 H new ATOM 0 HH TYR A 35 2.761 6.082 -7.805 1.00 0.66 H new ATOM 569 N GLY A 36 1.942 0.469 -9.797 1.00 0.28 N ATOM 570 CA GLY A 36 2.294 1.190 -11.003 1.00 0.43 C ATOM 571 C GLY A 36 3.494 2.099 -10.767 1.00 0.42 C ATOM 572 O GLY A 36 4.637 1.685 -10.916 1.00 0.68 O ATOM 0 H GLY A 36 0.973 0.620 -9.517 1.00 0.28 H new ATOM 0 HA2 GLY A 36 2.521 0.482 -11.800 1.00 0.43 H new ATOM 0 HA3 GLY A 36 1.443 1.784 -11.337 1.00 0.43 H new ATOM 576 N GLY A 37 3.247 3.360 -10.422 1.00 0.44 N ATOM 577 CA GLY A 37 4.316 4.333 -10.249 1.00 0.53 C ATOM 578 C GLY A 37 3.723 5.722 -10.083 1.00 0.84 C ATOM 579 O GLY A 37 3.968 6.400 -9.087 1.00 2.01 O ATOM 0 H GLY A 37 2.311 3.731 -10.257 1.00 0.44 H new ATOM 0 HA2 GLY A 37 4.916 4.077 -9.376 1.00 0.53 H new ATOM 0 HA3 GLY A 37 4.983 4.312 -11.111 1.00 0.53 H new ATOM 583 N CYS A 38 2.891 6.110 -11.047 1.00 0.72 N ATOM 584 CA CYS A 38 2.103 7.331 -10.994 1.00 0.62 C ATOM 585 C CYS A 38 0.772 7.077 -10.276 1.00 0.59 C ATOM 586 O CYS A 38 0.275 5.953 -10.248 1.00 0.63 O ATOM 587 CB CYS A 38 1.918 7.958 -12.389 1.00 0.75 C ATOM 588 SG CYS A 38 1.833 6.922 -13.879 1.00 1.26 S ATOM 0 H CYS A 38 2.746 5.572 -11.901 1.00 0.72 H new ATOM 0 HA CYS A 38 2.653 8.069 -10.410 1.00 0.62 H new ATOM 0 HB2 CYS A 38 1.000 8.545 -12.356 1.00 0.75 H new ATOM 0 HB3 CYS A 38 2.739 8.660 -12.535 1.00 0.75 H new ATOM 593 N ARG A 39 0.210 8.145 -9.697 1.00 0.65 N ATOM 594 CA ARG A 39 -1.070 8.161 -8.992 1.00 0.70 C ATOM 595 C ARG A 39 -1.058 7.255 -7.754 1.00 0.67 C ATOM 596 O ARG A 39 -1.880 6.347 -7.627 1.00 0.79 O ATOM 597 CB ARG A 39 -2.233 7.824 -9.942 1.00 0.77 C ATOM 598 CG ARG A 39 -2.344 8.830 -11.103 1.00 1.10 C ATOM 599 CD ARG A 39 -2.335 8.172 -12.497 1.00 2.39 C ATOM 600 NE ARG A 39 -3.606 8.372 -13.217 1.00 2.94 N ATOM 601 CZ ARG A 39 -4.024 9.538 -13.739 1.00 2.90 C ATOM 602 NH1 ARG A 39 -3.279 10.637 -13.583 1.00 2.86 N ATOM 603 NH2 ARG A 39 -5.183 9.601 -14.405 1.00 3.87 N ATOM 0 H ARG A 39 0.658 9.061 -9.710 1.00 0.65 H new ATOM 0 HA ARG A 39 -1.228 9.177 -8.630 1.00 0.70 H new ATOM 0 HB2 ARG A 39 -2.092 6.821 -10.345 1.00 0.77 H new ATOM 0 HB3 ARG A 39 -3.167 7.814 -9.381 1.00 0.77 H new ATOM 0 HG2 ARG A 39 -3.264 9.404 -10.988 1.00 1.10 H new ATOM 0 HG3 ARG A 39 -1.517 9.537 -11.040 1.00 1.10 H new ATOM 0 HD2 ARG A 39 -1.517 8.586 -13.087 1.00 2.39 H new ATOM 0 HD3 ARG A 39 -2.144 7.104 -12.391 1.00 2.39 H new ATOM 0 HE ARG A 39 -4.216 7.562 -13.328 1.00 2.94 H new ATOM 0 HH11 ARG A 39 -2.399 10.588 -13.070 1.00 2.86 H new ATOM 0 HH12 ARG A 39 -3.591 11.525 -13.977 1.00 2.86 H new ATOM 0 HH21 ARG A 39 -5.753 8.762 -14.518 1.00 3.87 H new ATOM 0 HH22 ARG A 39 -5.497 10.488 -14.800 1.00 3.87 H new ATOM 617 N ALA A 40 -0.152 7.536 -6.814 1.00 0.62 N ATOM 618 CA ALA A 40 -0.039 6.751 -5.593 1.00 0.58 C ATOM 619 C ALA A 40 -1.207 7.053 -4.657 1.00 0.59 C ATOM 620 O ALA A 40 -1.636 8.202 -4.560 1.00 0.81 O ATOM 621 CB ALA A 40 1.305 7.005 -4.911 1.00 0.60 C ATOM 0 H ALA A 40 0.514 8.306 -6.880 1.00 0.62 H new ATOM 0 HA ALA A 40 -0.082 5.693 -5.851 1.00 0.58 H new ATOM 0 HB1 ALA A 40 1.369 6.409 -4.001 1.00 0.60 H new ATOM 0 HB2 ALA A 40 2.114 6.725 -5.586 1.00 0.60 H new ATOM 0 HB3 ALA A 40 1.391 8.062 -4.659 1.00 0.60 H new ATOM 627 N LYS A 41 -1.715 6.035 -3.960 1.00 0.47 N ATOM 628 CA LYS A 41 -2.697 6.227 -2.903 1.00 0.48 C ATOM 629 C LYS A 41 -1.995 6.561 -1.587 1.00 0.46 C ATOM 630 O LYS A 41 -0.770 6.635 -1.520 1.00 0.54 O ATOM 631 CB LYS A 41 -3.556 4.965 -2.759 1.00 0.65 C ATOM 632 CG LYS A 41 -4.380 4.685 -4.014 1.00 1.02 C ATOM 633 CD LYS A 41 -5.366 5.825 -4.315 1.00 1.00 C ATOM 634 CE LYS A 41 -6.656 5.230 -4.885 1.00 1.46 C ATOM 635 NZ LYS A 41 -7.620 6.264 -5.311 1.00 2.15 N ATOM 0 H LYS A 41 -1.456 5.061 -4.115 1.00 0.47 H new ATOM 0 HA LYS A 41 -3.348 7.062 -3.162 1.00 0.48 H new ATOM 0 HB2 LYS A 41 -2.912 4.111 -2.550 1.00 0.65 H new ATOM 0 HB3 LYS A 41 -4.224 5.077 -1.905 1.00 0.65 H new ATOM 0 HG2 LYS A 41 -3.712 4.548 -4.864 1.00 1.02 H new ATOM 0 HG3 LYS A 41 -4.930 3.753 -3.887 1.00 1.02 H new ATOM 0 HD2 LYS A 41 -5.580 6.387 -3.406 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -4.927 6.524 -5.027 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -6.413 4.593 -5.736 1.00 1.46 H new ATOM 0 HE3 LYS A 41 -7.121 4.593 -4.133 1.00 1.46 H new ATOM 0 HZ1 LYS A 41 -8.475 5.807 -5.689 1.00 2.15 H new ATOM 0 HZ2 LYS A 41 -7.876 6.857 -4.496 1.00 2.15 H new ATOM 0 HZ3 LYS A 41 -7.190 6.857 -6.049 1.00 2.15 H new ATOM 649 N ARG A 42 -2.790 6.751 -0.531 1.00 0.44 N ATOM 650 CA ARG A 42 -2.259 6.994 0.806 1.00 0.46 C ATOM 651 C ARG A 42 -1.677 5.705 1.395 1.00 0.49 C ATOM 652 O ARG A 42 -0.689 5.737 2.129 1.00 0.57 O ATOM 653 CB ARG A 42 -3.350 7.588 1.711 1.00 0.50 C ATOM 654 CG ARG A 42 -3.705 9.027 1.296 1.00 0.61 C ATOM 655 CD ARG A 42 -4.430 9.753 2.441 1.00 1.08 C ATOM 656 NE ARG A 42 -5.478 10.672 1.961 1.00 2.07 N ATOM 657 CZ ARG A 42 -5.292 11.908 1.467 1.00 3.21 C ATOM 658 NH1 ARG A 42 -4.053 12.371 1.271 1.00 3.94 N ATOM 659 NH2 ARG A 42 -6.350 12.672 1.169 1.00 4.54 N ATOM 0 H ARG A 42 -3.809 6.740 -0.580 1.00 0.44 H new ATOM 0 HA ARG A 42 -1.449 7.720 0.740 1.00 0.46 H new ATOM 0 HB2 ARG A 42 -4.243 6.964 1.664 1.00 0.50 H new ATOM 0 HB3 ARG A 42 -3.009 7.580 2.746 1.00 0.50 H new ATOM 0 HG2 ARG A 42 -2.798 9.570 1.030 1.00 0.61 H new ATOM 0 HG3 ARG A 42 -4.338 9.010 0.409 1.00 0.61 H new ATOM 0 HD2 ARG A 42 -4.877 9.015 3.107 1.00 1.08 H new ATOM 0 HD3 ARG A 42 -3.703 10.314 3.028 1.00 1.08 H new ATOM 0 HE ARG A 42 -6.440 10.336 2.009 1.00 2.07 H new ATOM 0 HH11 ARG A 42 -3.248 11.786 1.496 1.00 3.94 H new ATOM 0 HH12 ARG A 42 -3.912 13.309 0.896 1.00 3.94 H new ATOM 0 HH21 ARG A 42 -7.294 12.316 1.317 1.00 4.54 H new ATOM 0 HH22 ARG A 42 -6.212 13.610 0.794 1.00 4.54 H new ATOM 673 N ASN A 43 -2.282 4.558 1.079 1.00 0.54 N ATOM 674 CA ASN A 43 -1.960 3.280 1.709 1.00 0.62 C ATOM 675 C ASN A 43 -0.779 2.609 0.996 1.00 0.66 C ATOM 676 O ASN A 43 -0.885 1.471 0.541 1.00 0.87 O ATOM 677 CB ASN A 43 -3.233 2.434 1.629 1.00 0.69 C ATOM 678 CG ASN A 43 -3.164 1.111 2.383 1.00 0.92 C ATOM 679 OD1 ASN A 43 -2.301 0.905 3.236 1.00 1.83 O ATOM 680 ND2 ASN A 43 -4.092 0.212 2.080 1.00 0.46 N ATOM 0 H ASN A 43 -3.015 4.492 0.373 1.00 0.54 H new ATOM 0 HA ASN A 43 -1.651 3.406 2.747 1.00 0.62 H new ATOM 0 HB2 ASN A 43 -4.066 3.017 2.021 1.00 0.69 H new ATOM 0 HB3 ASN A 43 -3.452 2.229 0.581 1.00 0.69 H new ATOM 0 HD21 ASN A 43 -4.107 -0.688 2.561 1.00 0.46 H new ATOM 0 HD22 ASN A 43 -4.791 0.421 1.367 1.00 0.46 H new ATOM 687 N ASN A 44 0.335 3.337 0.857 1.00 0.54 N ATOM 688 CA ASN A 44 1.408 2.991 -0.078 1.00 0.45 C ATOM 689 C ASN A 44 2.758 3.260 0.581 1.00 0.47 C ATOM 690 O ASN A 44 3.317 4.353 0.453 1.00 0.69 O ATOM 691 CB ASN A 44 1.289 3.802 -1.384 1.00 0.46 C ATOM 692 CG ASN A 44 0.451 3.128 -2.467 1.00 1.37 C ATOM 693 OD1 ASN A 44 -0.686 2.737 -2.242 1.00 2.94 O ATOM 694 ND2 ASN A 44 1.002 3.003 -3.675 1.00 0.99 N ATOM 0 H ASN A 44 0.517 4.186 1.393 1.00 0.54 H new ATOM 0 HA ASN A 44 1.324 1.934 -0.329 1.00 0.45 H new ATOM 0 HB2 ASN A 44 0.853 4.774 -1.156 1.00 0.46 H new ATOM 0 HB3 ASN A 44 2.289 3.986 -1.776 1.00 0.46 H new ATOM 0 HD21 ASN A 44 0.474 2.574 -4.435 1.00 0.99 H new ATOM 0 HD22 ASN A 44 1.952 3.336 -3.839 1.00 0.99 H new ATOM 701 N PHE A 45 3.319 2.249 1.242 1.00 0.34 N ATOM 702 CA PHE A 45 4.536 2.370 2.035 1.00 0.35 C ATOM 703 C PHE A 45 5.698 1.704 1.308 1.00 0.35 C ATOM 704 O PHE A 45 5.506 1.137 0.232 1.00 0.43 O ATOM 705 CB PHE A 45 4.282 1.758 3.411 1.00 0.36 C ATOM 706 CG PHE A 45 2.992 2.276 4.007 1.00 0.37 C ATOM 707 CD1 PHE A 45 2.917 3.613 4.430 1.00 0.40 C ATOM 708 CD2 PHE A 45 1.829 1.482 3.985 1.00 0.38 C ATOM 709 CE1 PHE A 45 1.691 4.140 4.864 1.00 0.42 C ATOM 710 CE2 PHE A 45 0.626 1.986 4.504 1.00 0.40 C ATOM 711 CZ PHE A 45 0.556 3.317 4.948 1.00 0.40 C ATOM 0 H PHE A 45 2.931 1.306 1.240 1.00 0.34 H new ATOM 0 HA PHE A 45 4.807 3.417 2.172 1.00 0.35 H new ATOM 0 HB2 PHE A 45 4.237 0.672 3.327 1.00 0.36 H new ATOM 0 HB3 PHE A 45 5.113 1.992 4.076 1.00 0.36 H new ATOM 0 HD1 PHE A 45 3.801 4.234 4.421 1.00 0.40 H new ATOM 0 HD2 PHE A 45 1.863 0.486 3.569 1.00 0.38 H new ATOM 0 HE1 PHE A 45 1.620 5.183 5.135 1.00 0.42 H new ATOM 0 HE2 PHE A 45 -0.245 1.351 4.562 1.00 0.40 H new ATOM 0 HZ PHE A 45 -0.367 3.706 5.352 1.00 0.40 H new ATOM 721 N LYS A 46 6.908 1.840 1.852 1.00 0.39 N ATOM 722 CA LYS A 46 8.120 1.247 1.298 1.00 0.44 C ATOM 723 C LYS A 46 8.599 0.084 2.166 1.00 0.42 C ATOM 724 O LYS A 46 9.442 -0.697 1.735 1.00 0.52 O ATOM 725 CB LYS A 46 9.217 2.308 1.228 1.00 0.56 C ATOM 726 CG LYS A 46 8.735 3.571 0.502 1.00 1.26 C ATOM 727 CD LYS A 46 9.659 3.977 -0.655 1.00 1.58 C ATOM 728 CE LYS A 46 9.554 2.971 -1.817 1.00 3.47 C ATOM 729 NZ LYS A 46 10.285 3.421 -3.019 1.00 4.48 N ATOM 0 H LYS A 46 7.073 2.375 2.705 1.00 0.39 H new ATOM 0 HA LYS A 46 7.898 0.871 0.299 1.00 0.44 H new ATOM 0 HB2 LYS A 46 9.538 2.568 2.237 1.00 0.56 H new ATOM 0 HB3 LYS A 46 10.086 1.900 0.712 1.00 0.56 H new ATOM 0 HG2 LYS A 46 7.729 3.402 0.117 1.00 1.26 H new ATOM 0 HG3 LYS A 46 8.670 4.393 1.215 1.00 1.26 H new ATOM 0 HD2 LYS A 46 9.393 4.974 -1.006 1.00 1.58 H new ATOM 0 HD3 LYS A 46 10.689 4.027 -0.303 1.00 1.58 H new ATOM 0 HE2 LYS A 46 9.947 2.007 -1.496 1.00 3.47 H new ATOM 0 HE3 LYS A 46 8.504 2.819 -2.069 1.00 3.47 H new ATOM 0 HZ1 LYS A 46 10.185 2.711 -3.772 1.00 4.48 H new ATOM 0 HZ2 LYS A 46 9.894 4.328 -3.344 1.00 4.48 H new ATOM 0 HZ3 LYS A 46 11.292 3.541 -2.788 1.00 4.48 H new ATOM 743 N SER A 47 8.084 -0.013 3.392 1.00 0.36 N ATOM 744 CA SER A 47 8.385 -1.092 4.311 1.00 0.37 C ATOM 745 C SER A 47 7.199 -1.295 5.249 1.00 0.32 C ATOM 746 O SER A 47 6.342 -0.416 5.388 1.00 0.33 O ATOM 747 CB SER A 47 9.649 -0.739 5.102 1.00 0.42 C ATOM 748 OG SER A 47 9.395 0.395 5.911 1.00 0.45 O ATOM 0 H SER A 47 7.434 0.674 3.774 1.00 0.36 H new ATOM 0 HA SER A 47 8.561 -2.018 3.764 1.00 0.37 H new ATOM 0 HB2 SER A 47 9.950 -1.583 5.723 1.00 0.42 H new ATOM 0 HB3 SER A 47 10.474 -0.535 4.419 1.00 0.42 H new ATOM 0 HG SER A 47 10.237 0.718 6.295 1.00 0.45 H new ATOM 754 N ALA A 48 7.177 -2.454 5.915 1.00 0.31 N ATOM 755 CA ALA A 48 6.216 -2.724 6.970 1.00 0.30 C ATOM 756 C ALA A 48 6.408 -1.764 8.145 1.00 0.31 C ATOM 757 O ALA A 48 5.437 -1.364 8.779 1.00 0.32 O ATOM 758 CB ALA A 48 6.312 -4.185 7.416 1.00 0.35 C ATOM 0 H ALA A 48 7.824 -3.222 5.734 1.00 0.31 H new ATOM 0 HA ALA A 48 5.213 -2.558 6.577 1.00 0.30 H new ATOM 0 HB1 ALA A 48 5.586 -4.372 8.207 1.00 0.35 H new ATOM 0 HB2 ALA A 48 6.103 -4.838 6.569 1.00 0.35 H new ATOM 0 HB3 ALA A 48 7.316 -4.386 7.790 1.00 0.35 H new ATOM 764 N GLU A 49 7.660 -1.385 8.417 1.00 0.36 N ATOM 765 CA GLU A 49 8.011 -0.433 9.458 1.00 0.45 C ATOM 766 C GLU A 49 7.231 0.870 9.266 1.00 0.37 C ATOM 767 O GLU A 49 6.504 1.304 10.159 1.00 0.37 O ATOM 768 CB GLU A 49 9.522 -0.172 9.399 1.00 0.71 C ATOM 769 CG GLU A 49 10.348 -1.437 9.685 1.00 1.86 C ATOM 770 CD GLU A 49 10.924 -1.434 11.096 1.00 2.09 C ATOM 771 OE1 GLU A 49 10.196 -0.988 12.010 1.00 2.73 O ATOM 772 OE2 GLU A 49 12.090 -1.859 11.229 1.00 2.80 O ATOM 0 H GLU A 49 8.468 -1.742 7.907 1.00 0.36 H new ATOM 0 HA GLU A 49 7.752 -0.840 10.435 1.00 0.45 H new ATOM 0 HB2 GLU A 49 9.783 0.214 8.413 1.00 0.71 H new ATOM 0 HB3 GLU A 49 9.783 0.600 10.123 1.00 0.71 H new ATOM 0 HG2 GLU A 49 9.720 -2.318 9.551 1.00 1.86 H new ATOM 0 HG3 GLU A 49 11.160 -1.511 8.962 1.00 1.86 H new ATOM 779 N ASP A 50 7.376 1.490 8.091 1.00 0.35 N ATOM 780 CA ASP A 50 6.742 2.775 7.804 1.00 0.35 C ATOM 781 C ASP A 50 5.228 2.612 7.797 1.00 0.28 C ATOM 782 O ASP A 50 4.492 3.436 8.347 1.00 0.34 O ATOM 783 CB ASP A 50 7.210 3.324 6.445 1.00 0.48 C ATOM 784 CG ASP A 50 8.405 4.267 6.517 1.00 1.49 C ATOM 785 OD1 ASP A 50 8.751 4.711 7.633 1.00 2.69 O ATOM 786 OD2 ASP A 50 8.937 4.545 5.421 1.00 2.45 O ATOM 0 H ASP A 50 7.931 1.118 7.320 1.00 0.35 H new ATOM 0 HA ASP A 50 7.030 3.483 8.581 1.00 0.35 H new ATOM 0 HB2 ASP A 50 7.465 2.485 5.798 1.00 0.48 H new ATOM 0 HB3 ASP A 50 6.378 3.848 5.974 1.00 0.48 H new ATOM 791 N CYS A 51 4.769 1.536 7.156 1.00 0.26 N ATOM 792 CA CYS A 51 3.364 1.172 7.131 1.00 0.25 C ATOM 793 C CYS A 51 2.762 1.154 8.530 1.00 0.25 C ATOM 794 O CYS A 51 1.779 1.845 8.774 1.00 0.31 O ATOM 795 CB CYS A 51 3.201 -0.174 6.443 1.00 0.27 C ATOM 796 SG CYS A 51 1.549 -0.880 6.559 1.00 0.36 S ATOM 0 H CYS A 51 5.370 0.894 6.639 1.00 0.26 H new ATOM 0 HA CYS A 51 2.819 1.928 6.566 1.00 0.25 H new ATOM 0 HB2 CYS A 51 3.461 -0.063 5.390 1.00 0.27 H new ATOM 0 HB3 CYS A 51 3.913 -0.877 6.875 1.00 0.27 H new ATOM 801 N MET A 52 3.352 0.409 9.463 1.00 0.26 N ATOM 802 CA MET A 52 2.876 0.400 10.834 1.00 0.36 C ATOM 803 C MET A 52 3.029 1.767 11.497 1.00 0.42 C ATOM 804 O MET A 52 2.108 2.237 12.161 1.00 0.51 O ATOM 805 CB MET A 52 3.593 -0.671 11.657 1.00 0.45 C ATOM 806 CG MET A 52 3.022 -2.069 11.408 1.00 0.78 C ATOM 807 SD MET A 52 2.897 -3.064 12.913 1.00 1.56 S ATOM 808 CE MET A 52 2.138 -4.550 12.238 1.00 1.58 C ATOM 0 H MET A 52 4.157 -0.192 9.290 1.00 0.26 H new ATOM 0 HA MET A 52 1.813 0.162 10.801 1.00 0.36 H new ATOM 0 HB2 MET A 52 4.655 -0.665 11.412 1.00 0.45 H new ATOM 0 HB3 MET A 52 3.509 -0.429 12.717 1.00 0.45 H new ATOM 0 HG2 MET A 52 2.034 -1.976 10.958 1.00 0.78 H new ATOM 0 HG3 MET A 52 3.653 -2.589 10.687 1.00 0.78 H new ATOM 0 HE1 MET A 52 1.988 -5.277 13.036 1.00 1.58 H new ATOM 0 HE2 MET A 52 1.176 -4.297 11.792 1.00 1.58 H new ATOM 0 HE3 MET A 52 2.790 -4.978 11.476 1.00 1.58 H new ATOM 818 N ARG A 53 4.179 2.417 11.325 1.00 0.43 N ATOM 819 CA ARG A 53 4.401 3.744 11.878 1.00 0.55 C ATOM 820 C ARG A 53 3.289 4.708 11.436 1.00 0.56 C ATOM 821 O ARG A 53 2.920 5.607 12.190 1.00 0.77 O ATOM 822 CB ARG A 53 5.810 4.223 11.500 1.00 0.62 C ATOM 823 CG ARG A 53 6.247 5.455 12.302 1.00 1.74 C ATOM 824 CD ARG A 53 7.732 5.759 12.050 1.00 2.01 C ATOM 825 NE ARG A 53 8.622 4.750 12.656 1.00 1.75 N ATOM 826 CZ ARG A 53 9.093 4.775 13.915 1.00 2.46 C ATOM 827 NH1 ARG A 53 8.657 5.705 14.772 1.00 2.83 N ATOM 828 NH2 ARG A 53 9.999 3.872 14.314 1.00 3.48 N ATOM 0 H ARG A 53 4.972 2.041 10.804 1.00 0.43 H new ATOM 0 HA ARG A 53 4.352 3.712 12.966 1.00 0.55 H new ATOM 0 HB2 ARG A 53 6.522 3.414 11.666 1.00 0.62 H new ATOM 0 HB3 ARG A 53 5.837 4.458 10.436 1.00 0.62 H new ATOM 0 HG2 ARG A 53 5.640 6.315 12.019 1.00 1.74 H new ATOM 0 HG3 ARG A 53 6.080 5.283 13.365 1.00 1.74 H new ATOM 0 HD2 ARG A 53 7.914 5.803 10.976 1.00 2.01 H new ATOM 0 HD3 ARG A 53 7.973 6.742 12.454 1.00 2.01 H new ATOM 0 HE ARG A 53 8.904 3.965 12.069 1.00 1.75 H new ATOM 0 HH11 ARG A 53 7.968 6.394 14.470 1.00 2.83 H new ATOM 0 HH12 ARG A 53 9.013 5.725 15.727 1.00 2.83 H new ATOM 0 HH21 ARG A 53 10.334 3.163 13.662 1.00 3.48 H new ATOM 0 HH22 ARG A 53 10.354 3.894 15.270 1.00 3.48 H new ATOM 842 N THR A 54 2.744 4.501 10.231 1.00 0.41 N ATOM 843 CA THR A 54 1.637 5.283 9.700 1.00 0.44 C ATOM 844 C THR A 54 0.264 4.789 10.191 1.00 0.51 C ATOM 845 O THR A 54 -0.505 5.577 10.738 1.00 0.54 O ATOM 846 CB THR A 54 1.726 5.305 8.168 1.00 0.48 C ATOM 847 OG1 THR A 54 2.990 5.819 7.796 1.00 0.51 O ATOM 848 CG2 THR A 54 0.600 6.169 7.584 1.00 0.56 C ATOM 0 H THR A 54 3.069 3.774 9.594 1.00 0.41 H new ATOM 0 HA THR A 54 1.725 6.301 10.079 1.00 0.44 H new ATOM 0 HB THR A 54 1.613 4.295 7.775 1.00 0.48 H new ATOM 0 HG1 THR A 54 3.676 5.132 7.933 1.00 0.51 H new ATOM 0 HG21 THR A 54 0.674 6.177 6.497 1.00 0.56 H new ATOM 0 HG22 THR A 54 -0.365 5.757 7.879 1.00 0.56 H new ATOM 0 HG23 THR A 54 0.690 7.188 7.961 1.00 0.56 H new ATOM 856 N CYS A 55 -0.087 3.521 9.936 1.00 0.64 N ATOM 857 CA CYS A 55 -1.430 2.971 10.149 1.00 0.72 C ATOM 858 C CYS A 55 -1.400 1.612 10.865 1.00 1.47 C ATOM 859 O CYS A 55 -2.241 0.753 10.612 1.00 2.75 O ATOM 860 CB CYS A 55 -2.183 2.857 8.815 1.00 1.30 C ATOM 861 SG CYS A 55 -3.969 2.793 9.090 1.00 1.56 S ATOM 0 H CYS A 55 0.571 2.835 9.567 1.00 0.64 H new ATOM 0 HA CYS A 55 -1.960 3.666 10.801 1.00 0.72 H new ATOM 0 HB2 CYS A 55 -1.938 3.709 8.180 1.00 1.30 H new ATOM 0 HB3 CYS A 55 -1.860 1.961 8.285 1.00 1.30 H new