USER MOD reduce.3.24.130724 H: found=0, std=0, add=730, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 730 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 28 TYR OH : rot 58:sc= 1.31 USER MOD Set 1.2: A 37 MET CE :methyl -110:sc= -0.15 (180deg=-3.42!) USER MOD Set 1.3: A 64 HIS : no HD1:sc= 0.993 K(o=2.2,f=-4.2!) USER MOD Single : A 7 LYS NZ :NH3+ 143:sc= 1.26 (180deg=-0.813) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.184 F(o=-2.7!,f=-0.18) USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= -0.0186 (180deg=-0.164) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00262 USER MOD Single : A 22 HIS : no HE2:sc= 1.15 K(o=1.2,f=-5.7!) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.677 (180deg=-1.37) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.0255 K(o=-0.025,f=-1.2!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.368 F(o=-1.1,f=-0.37) USER MOD Single : A 42 THR OG1 : rot 120:sc= 0.753 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 0.283 (180deg=0.281) USER MOD Single : A 55 SER OG : rot 7:sc= 1.15 USER MOD Single : A 56 HIS :FLIP no HE2:sc= 0.261 F(o=-0.91,f=0.26) USER MOD Single : A 58 CYS SG : rot -72:sc= 0.472 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.639 K(o=-0.64,f=-2.5) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -10:sc= 0.304 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 CYS SG : rot -80:sc= -3.88! USER MOD Single : A 77 SER OG : rot -37:sc= 1.34 USER MOD Single : A 78 TYR OH : rot -113:sc= 0.198 USER MOD Single : A 80 SER OG : rot 180:sc= -3.3! USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 89 SER OG : rot -36:sc= 0.658 USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.023) USER MOD Single : A 96 SER OG : rot -13:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 11.100 1.393 -8.499 1.00 0.66 N ATOM 74 CA PRO A 6 11.674 0.600 -7.416 1.00 0.47 C ATOM 75 C PRO A 6 11.400 -0.887 -7.612 1.00 0.48 C ATOM 76 O PRO A 6 10.561 -1.268 -8.430 1.00 0.62 O ATOM 77 CB PRO A 6 10.960 1.118 -6.156 1.00 0.59 C ATOM 78 CG PRO A 6 10.069 2.232 -6.613 1.00 0.87 C ATOM 79 CD PRO A 6 9.850 2.028 -8.085 1.00 0.84 C ATOM 0 HA PRO A 6 12.758 0.700 -7.362 1.00 0.47 H new ATOM 0 HB2 PRO A 6 10.381 0.325 -5.682 1.00 0.59 H new ATOM 0 HB3 PRO A 6 11.680 1.472 -5.418 1.00 0.59 H new ATOM 0 HG2 PRO A 6 9.122 2.217 -6.074 1.00 0.87 H new ATOM 0 HG3 PRO A 6 10.530 3.201 -6.420 1.00 0.87 H new ATOM 0 HD2 PRO A 6 8.986 1.394 -8.284 1.00 0.84 H new ATOM 0 HD3 PRO A 6 9.680 2.970 -8.606 1.00 0.84 H new ATOM 87 N LYS A 7 12.088 -1.724 -6.851 1.00 0.45 N ATOM 88 CA LYS A 7 12.000 -3.160 -7.021 1.00 0.52 C ATOM 89 C LYS A 7 11.346 -3.752 -5.794 1.00 0.42 C ATOM 90 O LYS A 7 12.016 -4.103 -4.826 1.00 0.42 O ATOM 91 CB LYS A 7 13.393 -3.771 -7.241 1.00 0.65 C ATOM 92 CG LYS A 7 13.799 -3.956 -8.704 1.00 1.24 C ATOM 93 CD LYS A 7 13.679 -2.677 -9.530 1.00 1.37 C ATOM 94 CE LYS A 7 14.505 -1.529 -8.965 1.00 1.70 C ATOM 95 NZ LYS A 7 15.956 -1.840 -8.896 1.00 2.49 N ATOM 0 H LYS A 7 12.717 -1.427 -6.105 1.00 0.45 H new ATOM 0 HA LYS A 7 11.401 -3.387 -7.903 1.00 0.52 H new ATOM 0 HB2 LYS A 7 14.132 -3.136 -6.753 1.00 0.65 H new ATOM 0 HB3 LYS A 7 13.429 -4.741 -6.745 1.00 0.65 H new ATOM 0 HG2 LYS A 7 14.828 -4.312 -8.746 1.00 1.24 H new ATOM 0 HG3 LYS A 7 13.175 -4.730 -9.152 1.00 1.24 H new ATOM 0 HD2 LYS A 7 13.998 -2.879 -10.552 1.00 1.37 H new ATOM 0 HD3 LYS A 7 12.632 -2.377 -9.576 1.00 1.37 H new ATOM 0 HE2 LYS A 7 14.357 -0.643 -9.583 1.00 1.70 H new ATOM 0 HE3 LYS A 7 14.143 -1.285 -7.966 1.00 1.70 H new ATOM 0 HZ1 LYS A 7 16.505 -0.987 -9.124 1.00 2.49 H new ATOM 0 HZ2 LYS A 7 16.197 -2.161 -7.936 1.00 2.49 H new ATOM 0 HZ3 LYS A 7 16.183 -2.591 -9.579 1.00 2.49 H new ATOM 109 N ILE A 8 10.032 -3.813 -5.812 1.00 0.41 N ATOM 110 CA ILE A 8 9.296 -4.216 -4.636 1.00 0.34 C ATOM 111 C ILE A 8 9.012 -5.709 -4.670 1.00 0.36 C ATOM 112 O ILE A 8 8.429 -6.222 -5.627 1.00 0.48 O ATOM 113 CB ILE A 8 7.978 -3.430 -4.495 1.00 0.45 C ATOM 114 CG1 ILE A 8 8.231 -1.933 -4.720 1.00 0.72 C ATOM 115 CG2 ILE A 8 7.379 -3.664 -3.117 1.00 0.36 C ATOM 116 CD1 ILE A 8 9.077 -1.287 -3.642 1.00 0.39 C ATOM 0 H ILE A 8 9.455 -3.590 -6.623 1.00 0.41 H new ATOM 0 HA ILE A 8 9.916 -3.991 -3.768 1.00 0.34 H new ATOM 0 HB ILE A 8 7.272 -3.781 -5.248 1.00 0.45 H new ATOM 0 HG12 ILE A 8 8.722 -1.798 -5.684 1.00 0.72 H new ATOM 0 HG13 ILE A 8 7.273 -1.416 -4.775 1.00 0.72 H new ATOM 0 HG21 ILE A 8 6.448 -3.105 -3.025 1.00 0.36 H new ATOM 0 HG22 ILE A 8 7.179 -4.727 -2.983 1.00 0.36 H new ATOM 0 HG23 ILE A 8 8.081 -3.328 -2.353 1.00 0.36 H new ATOM 0 HD11 ILE A 8 9.212 -0.230 -3.870 1.00 0.39 H new ATOM 0 HD12 ILE A 8 8.578 -1.389 -2.678 1.00 0.39 H new ATOM 0 HD13 ILE A 8 10.050 -1.777 -3.601 1.00 0.39 H new ATOM 128 N VAL A 9 9.431 -6.402 -3.626 1.00 0.31 N ATOM 129 CA VAL A 9 9.296 -7.844 -3.558 1.00 0.36 C ATOM 130 C VAL A 9 8.141 -8.211 -2.645 1.00 0.34 C ATOM 131 O VAL A 9 7.885 -7.531 -1.656 1.00 0.47 O ATOM 132 CB VAL A 9 10.591 -8.499 -3.032 1.00 0.41 C ATOM 133 CG1 VAL A 9 10.547 -10.013 -3.195 1.00 0.89 C ATOM 134 CG2 VAL A 9 11.800 -7.910 -3.733 1.00 0.86 C ATOM 0 H VAL A 9 9.872 -5.983 -2.807 1.00 0.31 H new ATOM 0 HA VAL A 9 9.104 -8.213 -4.565 1.00 0.36 H new ATOM 0 HB VAL A 9 10.674 -8.287 -1.966 1.00 0.41 H new ATOM 0 HG11 VAL A 9 11.472 -10.447 -2.816 1.00 0.89 H new ATOM 0 HG12 VAL A 9 9.702 -10.415 -2.636 1.00 0.89 H new ATOM 0 HG13 VAL A 9 10.435 -10.262 -4.250 1.00 0.89 H new ATOM 0 HG21 VAL A 9 12.706 -8.381 -3.352 1.00 0.86 H new ATOM 0 HG22 VAL A 9 11.721 -8.088 -4.805 1.00 0.86 H new ATOM 0 HG23 VAL A 9 11.842 -6.837 -3.546 1.00 0.86 H new ATOM 144 N TRP A 10 7.435 -9.266 -2.980 1.00 0.33 N ATOM 145 CA TRP A 10 6.313 -9.691 -2.180 1.00 0.31 C ATOM 146 C TRP A 10 6.750 -10.727 -1.150 1.00 0.34 C ATOM 147 O TRP A 10 7.063 -11.870 -1.485 1.00 0.42 O ATOM 148 CB TRP A 10 5.206 -10.225 -3.088 1.00 0.38 C ATOM 149 CG TRP A 10 4.009 -10.762 -2.359 1.00 0.41 C ATOM 150 CD1 TRP A 10 3.462 -10.274 -1.207 1.00 0.40 C ATOM 151 CD2 TRP A 10 3.197 -11.876 -2.748 1.00 0.50 C ATOM 152 NE1 TRP A 10 2.374 -11.025 -0.846 1.00 0.46 N ATOM 153 CE2 TRP A 10 2.187 -12.012 -1.777 1.00 0.52 C ATOM 154 CE3 TRP A 10 3.228 -12.777 -3.820 1.00 0.60 C ATOM 155 CZ2 TRP A 10 1.218 -13.010 -1.845 1.00 0.62 C ATOM 156 CZ3 TRP A 10 2.262 -13.765 -3.885 1.00 0.71 C ATOM 157 CH2 TRP A 10 1.270 -13.873 -2.904 1.00 0.72 C ATOM 0 H TRP A 10 7.618 -9.844 -3.800 1.00 0.33 H new ATOM 0 HA TRP A 10 5.917 -8.837 -1.629 1.00 0.31 H new ATOM 0 HB2 TRP A 10 4.882 -9.425 -3.754 1.00 0.38 H new ATOM 0 HB3 TRP A 10 5.618 -11.015 -3.716 1.00 0.38 H new ATOM 0 HD1 TRP A 10 3.833 -9.420 -0.660 1.00 0.40 H new ATOM 0 HE1 TRP A 10 1.797 -10.874 -0.018 1.00 0.46 H new ATOM 0 HE3 TRP A 10 3.991 -12.702 -4.581 1.00 0.60 H new ATOM 0 HZ2 TRP A 10 0.453 -13.099 -1.088 1.00 0.62 H new ATOM 0 HZ3 TRP A 10 2.274 -14.465 -4.707 1.00 0.71 H new ATOM 0 HH2 TRP A 10 0.530 -14.655 -2.985 1.00 0.72 H new ATOM 168 N ASN A 11 6.784 -10.302 0.104 1.00 0.34 N ATOM 169 CA ASN A 11 7.101 -11.178 1.215 1.00 0.43 C ATOM 170 C ASN A 11 5.840 -11.951 1.565 1.00 0.45 C ATOM 171 O ASN A 11 5.164 -11.651 2.545 1.00 0.46 O ATOM 172 CB ASN A 11 7.599 -10.350 2.414 1.00 0.47 C ATOM 173 CG ASN A 11 8.273 -11.161 3.518 1.00 0.63 C ATOM 174 OD1 ASN A 11 7.845 -12.396 3.730 1.00 1.39 O flip ATOM 175 ND2 ASN A 11 9.174 -10.663 4.193 1.00 1.08 N flip ATOM 0 H ASN A 11 6.592 -9.338 0.377 1.00 0.34 H new ATOM 0 HA ASN A 11 7.897 -11.873 0.949 1.00 0.43 H new ATOM 0 HB2 ASN A 11 8.303 -9.600 2.052 1.00 0.47 H new ATOM 0 HB3 ASN A 11 6.753 -9.813 2.843 1.00 0.47 H new ATOM 0 HD21 ASN A 11 9.483 -9.709 4.007 1.00 1.08 H new ATOM 0 HD22 ASN A 11 9.611 -11.204 4.939 1.00 1.08 H new ATOM 182 N GLU A 12 5.520 -12.919 0.714 1.00 0.53 N ATOM 183 CA GLU A 12 4.290 -13.699 0.812 1.00 0.59 C ATOM 184 C GLU A 12 4.157 -14.406 2.158 1.00 0.62 C ATOM 185 O GLU A 12 3.045 -14.684 2.603 1.00 0.65 O ATOM 186 CB GLU A 12 4.230 -14.716 -0.327 1.00 0.76 C ATOM 187 CG GLU A 12 5.431 -15.645 -0.387 1.00 1.09 C ATOM 188 CD GLU A 12 5.359 -16.608 -1.550 1.00 1.43 C ATOM 189 OE1 GLU A 12 4.668 -17.640 -1.430 1.00 1.71 O ATOM 190 OE2 GLU A 12 5.991 -16.339 -2.591 1.00 1.92 O ATOM 0 H GLU A 12 6.112 -13.188 -0.072 1.00 0.53 H new ATOM 0 HA GLU A 12 3.454 -13.005 0.731 1.00 0.59 H new ATOM 0 HB2 GLU A 12 3.325 -15.314 -0.219 1.00 0.76 H new ATOM 0 HB3 GLU A 12 4.148 -14.182 -1.274 1.00 0.76 H new ATOM 0 HG2 GLU A 12 6.342 -15.052 -0.466 1.00 1.09 H new ATOM 0 HG3 GLU A 12 5.498 -16.208 0.544 1.00 1.09 H new ATOM 197 N GLY A 13 5.285 -14.689 2.801 1.00 0.65 N ATOM 198 CA GLY A 13 5.259 -15.276 4.130 1.00 0.73 C ATOM 199 C GLY A 13 4.598 -14.361 5.144 1.00 0.70 C ATOM 200 O GLY A 13 4.089 -14.818 6.166 1.00 0.80 O ATOM 0 H GLY A 13 6.219 -14.522 2.426 1.00 0.65 H new ATOM 0 HA2 GLY A 13 4.725 -16.225 4.096 1.00 0.73 H new ATOM 0 HA3 GLY A 13 6.278 -15.495 4.449 1.00 0.73 H new ATOM 204 N LYS A 14 4.602 -13.066 4.854 1.00 0.59 N ATOM 205 CA LYS A 14 3.978 -12.073 5.719 1.00 0.59 C ATOM 206 C LYS A 14 2.845 -11.378 4.978 1.00 0.51 C ATOM 207 O LYS A 14 2.194 -10.480 5.514 1.00 0.55 O ATOM 208 CB LYS A 14 5.005 -11.030 6.161 1.00 0.61 C ATOM 209 CG LYS A 14 6.273 -11.623 6.750 1.00 0.86 C ATOM 210 CD LYS A 14 5.982 -12.484 7.968 1.00 1.21 C ATOM 211 CE LYS A 14 7.255 -13.104 8.519 1.00 1.26 C ATOM 212 NZ LYS A 14 8.207 -12.071 9.009 1.00 1.79 N ATOM 0 H LYS A 14 5.035 -12.676 4.017 1.00 0.59 H new ATOM 0 HA LYS A 14 3.583 -12.581 6.599 1.00 0.59 H new ATOM 0 HB2 LYS A 14 5.270 -10.410 5.304 1.00 0.61 H new ATOM 0 HB3 LYS A 14 4.546 -10.373 6.900 1.00 0.61 H new ATOM 0 HG2 LYS A 14 6.779 -12.223 5.994 1.00 0.86 H new ATOM 0 HG3 LYS A 14 6.955 -10.819 7.028 1.00 0.86 H new ATOM 0 HD2 LYS A 14 5.506 -11.879 8.739 1.00 1.21 H new ATOM 0 HD3 LYS A 14 5.277 -13.271 7.700 1.00 1.21 H new ATOM 0 HE2 LYS A 14 7.005 -13.783 9.334 1.00 1.26 H new ATOM 0 HE3 LYS A 14 7.734 -13.700 7.743 1.00 1.26 H new ATOM 0 HZ1 LYS A 14 8.964 -12.528 9.556 1.00 1.79 H new ATOM 0 HZ2 LYS A 14 8.621 -11.568 8.198 1.00 1.79 H new ATOM 0 HZ3 LYS A 14 7.702 -11.393 9.615 1.00 1.79 H new ATOM 226 N ARG A 15 2.641 -11.799 3.728 1.00 0.45 N ATOM 227 CA ARG A 15 1.655 -11.198 2.832 1.00 0.44 C ATOM 228 C ARG A 15 1.918 -9.709 2.656 1.00 0.37 C ATOM 229 O ARG A 15 0.995 -8.930 2.462 1.00 0.52 O ATOM 230 CB ARG A 15 0.234 -11.416 3.354 1.00 0.56 C ATOM 231 CG ARG A 15 -0.101 -12.873 3.601 1.00 0.66 C ATOM 232 CD ARG A 15 -1.586 -13.069 3.846 1.00 0.87 C ATOM 233 NE ARG A 15 -2.389 -12.586 2.720 1.00 1.83 N ATOM 234 CZ ARG A 15 -3.052 -13.380 1.880 1.00 2.36 C ATOM 235 NH1 ARG A 15 -2.969 -14.699 1.990 1.00 2.32 N ATOM 236 NH2 ARG A 15 -3.779 -12.856 0.903 1.00 3.42 N ATOM 0 H ARG A 15 3.159 -12.571 3.308 1.00 0.45 H new ATOM 0 HA ARG A 15 1.749 -11.688 1.863 1.00 0.44 H new ATOM 0 HB2 ARG A 15 0.107 -10.859 4.283 1.00 0.56 H new ATOM 0 HB3 ARG A 15 -0.476 -11.005 2.636 1.00 0.56 H new ATOM 0 HG2 ARG A 15 0.209 -13.469 2.743 1.00 0.66 H new ATOM 0 HG3 ARG A 15 0.462 -13.236 4.461 1.00 0.66 H new ATOM 0 HD2 ARG A 15 -1.791 -14.127 4.012 1.00 0.87 H new ATOM 0 HD3 ARG A 15 -1.878 -12.541 4.754 1.00 0.87 H new ATOM 0 HE ARG A 15 -2.444 -11.579 2.570 1.00 1.83 H new ATOM 0 HH11 ARG A 15 -2.394 -15.114 2.723 1.00 2.32 H new ATOM 0 HH12 ARG A 15 -3.480 -15.298 1.342 1.00 2.32 H new ATOM 0 HH21 ARG A 15 -3.832 -11.843 0.793 1.00 3.42 H new ATOM 0 HH22 ARG A 15 -4.286 -13.466 0.261 1.00 3.42 H new ATOM 250 N ARG A 16 3.182 -9.323 2.684 1.00 0.27 N ATOM 251 CA ARG A 16 3.533 -7.916 2.626 1.00 0.24 C ATOM 252 C ARG A 16 4.481 -7.642 1.465 1.00 0.23 C ATOM 253 O ARG A 16 5.075 -8.564 0.925 1.00 0.29 O ATOM 254 CB ARG A 16 4.168 -7.489 3.953 1.00 0.33 C ATOM 255 CG ARG A 16 5.639 -7.832 4.103 1.00 0.55 C ATOM 256 CD ARG A 16 6.173 -7.327 5.434 1.00 0.68 C ATOM 257 NE ARG A 16 7.619 -7.496 5.560 1.00 0.91 N ATOM 258 CZ ARG A 16 8.235 -7.816 6.698 1.00 1.02 C ATOM 259 NH1 ARG A 16 7.533 -8.059 7.800 1.00 1.02 N ATOM 260 NH2 ARG A 16 9.556 -7.889 6.734 1.00 1.86 N ATOM 0 H ARG A 16 3.977 -9.959 2.746 1.00 0.27 H new ATOM 0 HA ARG A 16 2.627 -7.333 2.461 1.00 0.24 H new ATOM 0 HB2 ARG A 16 4.049 -6.411 4.065 1.00 0.33 H new ATOM 0 HB3 ARG A 16 3.617 -7.957 4.769 1.00 0.33 H new ATOM 0 HG2 ARG A 16 5.775 -8.911 4.036 1.00 0.55 H new ATOM 0 HG3 ARG A 16 6.207 -7.388 3.285 1.00 0.55 H new ATOM 0 HD2 ARG A 16 5.923 -6.272 5.545 1.00 0.68 H new ATOM 0 HD3 ARG A 16 5.677 -7.859 6.246 1.00 0.68 H new ATOM 0 HE ARG A 16 8.192 -7.361 4.727 1.00 0.91 H new ATOM 0 HH11 ARG A 16 6.515 -8.001 7.779 1.00 1.02 H new ATOM 0 HH12 ARG A 16 8.012 -8.303 8.667 1.00 1.02 H new ATOM 0 HH21 ARG A 16 10.100 -7.701 5.892 1.00 1.86 H new ATOM 0 HH22 ARG A 16 10.030 -8.134 7.604 1.00 1.86 H new ATOM 274 N PHE A 17 4.615 -6.386 1.079 1.00 0.23 N ATOM 275 CA PHE A 17 5.568 -6.017 0.041 1.00 0.24 C ATOM 276 C PHE A 17 6.767 -5.330 0.673 1.00 0.30 C ATOM 277 O PHE A 17 6.617 -4.539 1.600 1.00 0.55 O ATOM 278 CB PHE A 17 4.941 -5.097 -1.009 1.00 0.28 C ATOM 279 CG PHE A 17 3.784 -5.695 -1.750 1.00 0.29 C ATOM 280 CD1 PHE A 17 3.939 -6.861 -2.481 1.00 0.33 C ATOM 281 CD2 PHE A 17 2.543 -5.085 -1.722 1.00 0.34 C ATOM 282 CE1 PHE A 17 2.874 -7.408 -3.170 1.00 0.39 C ATOM 283 CE2 PHE A 17 1.476 -5.628 -2.409 1.00 0.40 C ATOM 284 CZ PHE A 17 1.640 -6.789 -3.135 1.00 0.41 C ATOM 0 H PHE A 17 4.081 -5.607 1.464 1.00 0.23 H new ATOM 0 HA PHE A 17 5.882 -6.930 -0.464 1.00 0.24 H new ATOM 0 HB2 PHE A 17 4.608 -4.182 -0.519 1.00 0.28 H new ATOM 0 HB3 PHE A 17 5.709 -4.812 -1.729 1.00 0.28 H new ATOM 0 HD1 PHE A 17 4.903 -7.348 -2.513 1.00 0.33 H new ATOM 0 HD2 PHE A 17 2.407 -4.175 -1.157 1.00 0.34 H new ATOM 0 HE1 PHE A 17 3.006 -8.319 -3.735 1.00 0.39 H new ATOM 0 HE2 PHE A 17 0.512 -5.143 -2.378 1.00 0.40 H new ATOM 0 HZ PHE A 17 0.806 -7.213 -3.675 1.00 0.41 H new ATOM 294 N GLU A 18 7.945 -5.643 0.175 1.00 0.22 N ATOM 295 CA GLU A 18 9.180 -5.113 0.717 1.00 0.25 C ATOM 296 C GLU A 18 10.058 -4.618 -0.415 1.00 0.29 C ATOM 297 O GLU A 18 10.308 -5.344 -1.373 1.00 0.39 O ATOM 298 CB GLU A 18 9.891 -6.211 1.511 1.00 0.34 C ATOM 299 CG GLU A 18 10.821 -5.704 2.595 1.00 1.08 C ATOM 300 CD GLU A 18 11.283 -6.823 3.506 1.00 0.96 C ATOM 301 OE1 GLU A 18 12.160 -7.604 3.094 1.00 0.85 O ATOM 302 OE2 GLU A 18 10.781 -6.918 4.647 1.00 1.16 O ATOM 0 H GLU A 18 8.074 -6.272 -0.617 1.00 0.22 H new ATOM 0 HA GLU A 18 8.968 -4.276 1.383 1.00 0.25 H new ATOM 0 HB2 GLU A 18 9.140 -6.856 1.967 1.00 0.34 H new ATOM 0 HB3 GLU A 18 10.463 -6.829 0.819 1.00 0.34 H new ATOM 0 HG2 GLU A 18 11.687 -5.226 2.137 1.00 1.08 H new ATOM 0 HG3 GLU A 18 10.311 -4.942 3.184 1.00 1.08 H new ATOM 309 N THR A 19 10.504 -3.377 -0.315 1.00 0.25 N ATOM 310 CA THR A 19 11.366 -2.800 -1.331 1.00 0.29 C ATOM 311 C THR A 19 12.674 -3.585 -1.404 1.00 0.35 C ATOM 312 O THR A 19 12.988 -4.370 -0.508 1.00 0.37 O ATOM 313 CB THR A 19 11.650 -1.304 -1.043 1.00 0.33 C ATOM 314 OG1 THR A 19 12.233 -0.680 -2.192 1.00 0.46 O ATOM 315 CG2 THR A 19 12.577 -1.132 0.152 1.00 0.37 C ATOM 0 H THR A 19 10.283 -2.751 0.459 1.00 0.25 H new ATOM 0 HA THR A 19 10.855 -2.862 -2.292 1.00 0.29 H new ATOM 0 HB THR A 19 10.698 -0.828 -0.810 1.00 0.33 H new ATOM 0 HG1 THR A 19 12.406 0.265 -1.998 1.00 0.46 H new ATOM 0 HG21 THR A 19 12.754 -0.071 0.325 1.00 0.37 H new ATOM 0 HG22 THR A 19 12.116 -1.572 1.036 1.00 0.37 H new ATOM 0 HG23 THR A 19 13.525 -1.630 -0.049 1.00 0.37 H new ATOM 323 N GLU A 20 13.437 -3.346 -2.457 1.00 0.43 N ATOM 324 CA GLU A 20 14.700 -4.043 -2.705 1.00 0.53 C ATOM 325 C GLU A 20 15.725 -3.740 -1.617 1.00 0.56 C ATOM 326 O GLU A 20 16.829 -4.282 -1.603 1.00 0.68 O ATOM 327 CB GLU A 20 15.225 -3.598 -4.062 1.00 0.62 C ATOM 328 CG GLU A 20 15.611 -2.133 -4.091 1.00 0.77 C ATOM 329 CD GLU A 20 15.499 -1.545 -5.470 1.00 1.31 C ATOM 330 OE1 GLU A 20 16.431 -1.756 -6.277 1.00 1.83 O ATOM 331 OE2 GLU A 20 14.502 -0.848 -5.744 1.00 1.90 O ATOM 0 H GLU A 20 13.201 -2.659 -3.173 1.00 0.43 H new ATOM 0 HA GLU A 20 14.528 -5.119 -2.695 1.00 0.53 H new ATOM 0 HB2 GLU A 20 16.092 -4.203 -4.327 1.00 0.62 H new ATOM 0 HB3 GLU A 20 14.464 -3.783 -4.820 1.00 0.62 H new ATOM 0 HG2 GLU A 20 14.970 -1.576 -3.407 1.00 0.77 H new ATOM 0 HG3 GLU A 20 16.634 -2.021 -3.732 1.00 0.77 H new ATOM 338 N ASP A 21 15.326 -2.884 -0.701 1.00 0.52 N ATOM 339 CA ASP A 21 16.188 -2.424 0.367 1.00 0.60 C ATOM 340 C ASP A 21 15.760 -3.048 1.692 1.00 0.54 C ATOM 341 O ASP A 21 16.506 -3.041 2.665 1.00 0.59 O ATOM 342 CB ASP A 21 16.139 -0.896 0.399 1.00 0.67 C ATOM 343 CG ASP A 21 16.796 -0.268 1.604 1.00 0.97 C ATOM 344 OD1 ASP A 21 17.928 -0.686 1.923 1.00 1.39 O ATOM 345 OD2 ASP A 21 16.183 0.609 2.244 1.00 1.31 O ATOM 0 H ASP A 21 14.388 -2.485 -0.676 1.00 0.52 H new ATOM 0 HA ASP A 21 17.219 -2.733 0.195 1.00 0.60 H new ATOM 0 HB2 ASP A 21 16.619 -0.512 -0.501 1.00 0.67 H new ATOM 0 HB3 ASP A 21 15.097 -0.579 0.364 1.00 0.67 H new ATOM 350 N HIS A 22 14.550 -3.617 1.693 1.00 0.45 N ATOM 351 CA HIS A 22 13.995 -4.356 2.841 1.00 0.45 C ATOM 352 C HIS A 22 13.666 -3.443 4.026 1.00 0.44 C ATOM 353 O HIS A 22 12.917 -3.828 4.924 1.00 0.51 O ATOM 354 CB HIS A 22 14.947 -5.473 3.291 1.00 0.57 C ATOM 355 CG HIS A 22 15.267 -6.466 2.215 1.00 0.64 C ATOM 356 ND1 HIS A 22 14.470 -7.550 1.928 1.00 0.65 N ATOM 357 CD2 HIS A 22 16.306 -6.526 1.350 1.00 0.74 C ATOM 358 CE1 HIS A 22 15.006 -8.238 0.938 1.00 0.76 C ATOM 359 NE2 HIS A 22 16.119 -7.636 0.569 1.00 0.82 N ATOM 0 H HIS A 22 13.920 -3.579 0.892 1.00 0.45 H new ATOM 0 HA HIS A 22 13.060 -4.798 2.497 1.00 0.45 H new ATOM 0 HB2 HIS A 22 15.875 -5.025 3.647 1.00 0.57 H new ATOM 0 HB3 HIS A 22 14.502 -5.998 4.136 1.00 0.57 H new ATOM 0 HD1 HIS A 22 13.600 -7.785 2.406 1.00 0.65 H new ATOM 0 HD2 HIS A 22 17.129 -5.829 1.287 1.00 0.74 H new ATOM 0 HE1 HIS A 22 14.602 -9.141 0.504 1.00 0.76 H new ATOM 368 N GLU A 23 14.218 -2.238 4.024 1.00 0.47 N ATOM 369 CA GLU A 23 13.993 -1.287 5.103 1.00 0.52 C ATOM 370 C GLU A 23 12.652 -0.584 4.928 1.00 0.40 C ATOM 371 O GLU A 23 12.101 -0.020 5.875 1.00 0.49 O ATOM 372 CB GLU A 23 15.126 -0.264 5.133 1.00 0.69 C ATOM 373 CG GLU A 23 16.503 -0.892 5.248 1.00 0.84 C ATOM 374 CD GLU A 23 16.656 -1.713 6.511 1.00 1.51 C ATOM 375 OE1 GLU A 23 16.778 -1.111 7.597 1.00 1.72 O ATOM 376 OE2 GLU A 23 16.662 -2.957 6.428 1.00 2.28 O ATOM 0 H GLU A 23 14.828 -1.894 3.282 1.00 0.47 H new ATOM 0 HA GLU A 23 13.974 -1.828 6.049 1.00 0.52 H new ATOM 0 HB2 GLU A 23 15.085 0.339 4.226 1.00 0.69 H new ATOM 0 HB3 GLU A 23 14.972 0.413 5.973 1.00 0.69 H new ATOM 0 HG2 GLU A 23 16.684 -1.527 4.381 1.00 0.84 H new ATOM 0 HG3 GLU A 23 17.260 -0.108 5.233 1.00 0.84 H new ATOM 383 N ALA A 24 12.144 -0.612 3.704 1.00 0.29 N ATOM 384 CA ALA A 24 10.833 -0.062 3.401 1.00 0.22 C ATOM 385 C ALA A 24 9.892 -1.182 3.002 1.00 0.17 C ATOM 386 O ALA A 24 10.223 -2.000 2.141 1.00 0.19 O ATOM 387 CB ALA A 24 10.913 0.978 2.293 1.00 0.26 C ATOM 0 H ALA A 24 12.626 -1.014 2.900 1.00 0.29 H new ATOM 0 HA ALA A 24 10.452 0.433 4.294 1.00 0.22 H new ATOM 0 HB1 ALA A 24 9.917 1.370 2.090 1.00 0.26 H new ATOM 0 HB2 ALA A 24 11.567 1.792 2.605 1.00 0.26 H new ATOM 0 HB3 ALA A 24 11.313 0.517 1.390 1.00 0.26 H new ATOM 393 N PHE A 25 8.728 -1.220 3.623 1.00 0.14 N ATOM 394 CA PHE A 25 7.781 -2.291 3.380 1.00 0.15 C ATOM 395 C PHE A 25 6.369 -1.868 3.733 1.00 0.15 C ATOM 396 O PHE A 25 6.157 -0.867 4.424 1.00 0.17 O ATOM 397 CB PHE A 25 8.148 -3.542 4.188 1.00 0.23 C ATOM 398 CG PHE A 25 8.231 -3.317 5.676 1.00 0.30 C ATOM 399 CD1 PHE A 25 9.392 -2.827 6.258 1.00 0.37 C ATOM 400 CD2 PHE A 25 7.146 -3.598 6.494 1.00 0.39 C ATOM 401 CE1 PHE A 25 9.468 -2.622 7.622 1.00 0.47 C ATOM 402 CE2 PHE A 25 7.219 -3.394 7.860 1.00 0.49 C ATOM 403 CZ PHE A 25 8.380 -2.904 8.424 1.00 0.52 C ATOM 0 H PHE A 25 8.416 -0.522 4.299 1.00 0.14 H new ATOM 0 HA PHE A 25 7.826 -2.523 2.316 1.00 0.15 H new ATOM 0 HB2 PHE A 25 7.408 -4.318 3.990 1.00 0.23 H new ATOM 0 HB3 PHE A 25 9.108 -3.919 3.835 1.00 0.23 H new ATOM 0 HD1 PHE A 25 10.247 -2.603 5.637 1.00 0.37 H new ATOM 0 HD2 PHE A 25 6.234 -3.980 6.059 1.00 0.39 H new ATOM 0 HE1 PHE A 25 10.378 -2.241 8.061 1.00 0.47 H new ATOM 0 HE2 PHE A 25 6.368 -3.618 8.486 1.00 0.49 H new ATOM 0 HZ PHE A 25 8.437 -2.742 9.490 1.00 0.52 H new ATOM 413 N ILE A 26 5.415 -2.644 3.252 1.00 0.20 N ATOM 414 CA ILE A 26 4.025 -2.464 3.602 1.00 0.23 C ATOM 415 C ILE A 26 3.408 -3.818 3.901 1.00 0.23 C ATOM 416 O ILE A 26 3.624 -4.776 3.158 1.00 0.26 O ATOM 417 CB ILE A 26 3.239 -1.730 2.481 1.00 0.31 C ATOM 418 CG1 ILE A 26 2.571 -0.500 3.077 1.00 0.41 C ATOM 419 CG2 ILE A 26 2.204 -2.628 1.795 1.00 0.39 C ATOM 420 CD1 ILE A 26 1.610 0.194 2.147 1.00 0.73 C ATOM 0 H ILE A 26 5.586 -3.416 2.608 1.00 0.20 H new ATOM 0 HA ILE A 26 3.968 -1.834 4.490 1.00 0.23 H new ATOM 0 HB ILE A 26 3.948 -1.439 1.706 1.00 0.31 H new ATOM 0 HG12 ILE A 26 2.037 -0.793 3.981 1.00 0.41 H new ATOM 0 HG13 ILE A 26 3.343 0.208 3.378 1.00 0.41 H new ATOM 0 HG21 ILE A 26 1.686 -2.061 1.021 1.00 0.39 H new ATOM 0 HG22 ILE A 26 2.707 -3.483 1.343 1.00 0.39 H new ATOM 0 HG23 ILE A 26 1.482 -2.979 2.532 1.00 0.39 H new ATOM 0 HD11 ILE A 26 1.178 1.060 2.650 1.00 0.73 H new ATOM 0 HD12 ILE A 26 2.141 0.521 1.253 1.00 0.73 H new ATOM 0 HD13 ILE A 26 0.815 -0.496 1.865 1.00 0.73 H new ATOM 432 N GLU A 27 2.684 -3.909 4.999 1.00 0.22 N ATOM 433 CA GLU A 27 2.044 -5.156 5.381 1.00 0.23 C ATOM 434 C GLU A 27 0.585 -5.121 4.953 1.00 0.22 C ATOM 435 O GLU A 27 0.041 -4.045 4.728 1.00 0.27 O ATOM 436 CB GLU A 27 2.160 -5.357 6.898 1.00 0.26 C ATOM 437 CG GLU A 27 1.582 -6.672 7.392 1.00 0.65 C ATOM 438 CD GLU A 27 1.636 -6.801 8.900 1.00 1.14 C ATOM 439 OE1 GLU A 27 2.670 -7.271 9.424 1.00 1.23 O ATOM 440 OE2 GLU A 27 0.645 -6.442 9.568 1.00 1.65 O ATOM 0 H GLU A 27 2.523 -3.135 5.644 1.00 0.22 H new ATOM 0 HA GLU A 27 2.538 -5.992 4.886 1.00 0.23 H new ATOM 0 HB2 GLU A 27 3.211 -5.304 7.182 1.00 0.26 H new ATOM 0 HB3 GLU A 27 1.652 -4.536 7.403 1.00 0.26 H new ATOM 0 HG2 GLU A 27 0.547 -6.757 7.060 1.00 0.65 H new ATOM 0 HG3 GLU A 27 2.131 -7.498 6.940 1.00 0.65 H new ATOM 447 N TYR A 28 -0.038 -6.280 4.792 1.00 0.23 N ATOM 448 CA TYR A 28 -1.469 -6.325 4.569 1.00 0.22 C ATOM 449 C TYR A 28 -1.999 -7.736 4.763 1.00 0.28 C ATOM 450 O TYR A 28 -1.296 -8.718 4.531 1.00 0.45 O ATOM 451 CB TYR A 28 -1.853 -5.774 3.180 1.00 0.29 C ATOM 452 CG TYR A 28 -1.426 -6.613 1.996 1.00 0.35 C ATOM 453 CD1 TYR A 28 -2.215 -7.667 1.545 1.00 0.44 C ATOM 454 CD2 TYR A 28 -0.249 -6.337 1.314 1.00 0.40 C ATOM 455 CE1 TYR A 28 -1.839 -8.422 0.452 1.00 0.56 C ATOM 456 CE2 TYR A 28 0.132 -7.089 0.221 1.00 0.50 C ATOM 457 CZ TYR A 28 -0.664 -8.130 -0.205 1.00 0.60 C ATOM 458 OH TYR A 28 -0.286 -8.876 -1.298 1.00 0.70 O ATOM 0 H TYR A 28 0.422 -7.190 4.812 1.00 0.23 H new ATOM 0 HA TYR A 28 -1.936 -5.677 5.311 1.00 0.22 H new ATOM 0 HB2 TYR A 28 -2.936 -5.654 3.144 1.00 0.29 H new ATOM 0 HB3 TYR A 28 -1.419 -4.780 3.072 1.00 0.29 H new ATOM 0 HD1 TYR A 28 -3.137 -7.898 2.058 1.00 0.44 H new ATOM 0 HD2 TYR A 28 0.378 -5.522 1.643 1.00 0.40 H new ATOM 0 HE1 TYR A 28 -2.462 -9.237 0.114 1.00 0.56 H new ATOM 0 HE2 TYR A 28 1.051 -6.862 -0.299 1.00 0.50 H new ATOM 0 HH TYR A 28 -0.986 -8.832 -1.982 1.00 0.70 H new ATOM 468 N LYS A 29 -3.237 -7.830 5.207 1.00 0.24 N ATOM 469 CA LYS A 29 -3.877 -9.110 5.423 1.00 0.32 C ATOM 470 C LYS A 29 -5.264 -9.084 4.814 1.00 0.25 C ATOM 471 O LYS A 29 -5.882 -8.028 4.720 1.00 0.31 O ATOM 472 CB LYS A 29 -3.969 -9.451 6.917 1.00 0.49 C ATOM 473 CG LYS A 29 -4.711 -8.419 7.751 1.00 0.58 C ATOM 474 CD LYS A 29 -3.776 -7.348 8.295 1.00 0.74 C ATOM 475 CE LYS A 29 -2.814 -7.920 9.328 1.00 1.09 C ATOM 476 NZ LYS A 29 -2.033 -6.863 10.026 1.00 1.52 N ATOM 0 H LYS A 29 -3.824 -7.025 5.427 1.00 0.24 H new ATOM 0 HA LYS A 29 -3.272 -9.880 4.945 1.00 0.32 H new ATOM 0 HB2 LYS A 29 -4.466 -10.415 7.027 1.00 0.49 H new ATOM 0 HB3 LYS A 29 -2.960 -9.565 7.314 1.00 0.49 H new ATOM 0 HG2 LYS A 29 -5.485 -7.950 7.143 1.00 0.58 H new ATOM 0 HG3 LYS A 29 -5.214 -8.916 8.580 1.00 0.58 H new ATOM 0 HD2 LYS A 29 -3.210 -6.906 7.475 1.00 0.74 H new ATOM 0 HD3 LYS A 29 -4.362 -6.547 8.746 1.00 0.74 H new ATOM 0 HE2 LYS A 29 -3.376 -8.497 10.063 1.00 1.09 H new ATOM 0 HE3 LYS A 29 -2.128 -8.610 8.838 1.00 1.09 H new ATOM 0 HZ1 LYS A 29 -1.604 -7.259 10.886 1.00 1.52 H new ATOM 0 HZ2 LYS A 29 -1.284 -6.512 9.396 1.00 1.52 H new ATOM 0 HZ3 LYS A 29 -2.665 -6.078 10.284 1.00 1.52 H new ATOM 490 N MET A 30 -5.752 -10.228 4.390 1.00 0.32 N ATOM 491 CA MET A 30 -7.067 -10.285 3.793 1.00 0.27 C ATOM 492 C MET A 30 -8.110 -10.598 4.868 1.00 0.30 C ATOM 493 O MET A 30 -8.043 -11.618 5.555 1.00 0.39 O ATOM 494 CB MET A 30 -7.093 -11.311 2.652 1.00 0.36 C ATOM 495 CG MET A 30 -6.927 -12.749 3.109 1.00 1.00 C ATOM 496 SD MET A 30 -7.020 -13.937 1.757 1.00 1.12 S ATOM 497 CE MET A 30 -6.880 -15.479 2.659 1.00 1.85 C ATOM 0 H MET A 30 -5.265 -11.122 4.446 1.00 0.32 H new ATOM 0 HA MET A 30 -7.313 -9.315 3.360 1.00 0.27 H new ATOM 0 HB2 MET A 30 -8.037 -11.218 2.115 1.00 0.36 H new ATOM 0 HB3 MET A 30 -6.299 -11.072 1.944 1.00 0.36 H new ATOM 0 HG2 MET A 30 -5.966 -12.855 3.612 1.00 1.00 H new ATOM 0 HG3 MET A 30 -7.699 -12.982 3.843 1.00 1.00 H new ATOM 0 HE1 MET A 30 -6.921 -16.314 1.960 1.00 1.85 H new ATOM 0 HE2 MET A 30 -5.932 -15.501 3.196 1.00 1.85 H new ATOM 0 HE3 MET A 30 -7.702 -15.561 3.370 1.00 1.85 H new ATOM 507 N ARG A 31 -9.042 -9.681 5.028 1.00 0.29 N ATOM 508 CA ARG A 31 -10.097 -9.784 6.014 1.00 0.39 C ATOM 509 C ARG A 31 -11.368 -10.290 5.361 1.00 0.42 C ATOM 510 O ARG A 31 -11.546 -10.150 4.148 1.00 0.38 O ATOM 511 CB ARG A 31 -10.357 -8.410 6.643 1.00 0.46 C ATOM 512 CG ARG A 31 -9.253 -7.918 7.568 1.00 0.67 C ATOM 513 CD ARG A 31 -9.362 -6.419 7.822 1.00 0.66 C ATOM 514 NE ARG A 31 -10.724 -5.996 8.143 1.00 0.98 N ATOM 515 CZ ARG A 31 -11.125 -4.725 8.174 1.00 1.28 C ATOM 516 NH1 ARG A 31 -10.270 -3.729 7.965 1.00 1.41 N ATOM 517 NH2 ARG A 31 -12.395 -4.450 8.428 1.00 2.03 N ATOM 0 H ARG A 31 -9.088 -8.830 4.468 1.00 0.29 H new ATOM 0 HA ARG A 31 -9.788 -10.484 6.790 1.00 0.39 H new ATOM 0 HB2 ARG A 31 -10.497 -7.680 5.845 1.00 0.46 H new ATOM 0 HB3 ARG A 31 -11.291 -8.452 7.204 1.00 0.46 H new ATOM 0 HG2 ARG A 31 -9.306 -8.453 8.516 1.00 0.67 H new ATOM 0 HG3 ARG A 31 -8.281 -8.144 7.128 1.00 0.67 H new ATOM 0 HD2 ARG A 31 -8.699 -6.145 8.642 1.00 0.66 H new ATOM 0 HD3 ARG A 31 -9.017 -5.880 6.940 1.00 0.66 H new ATOM 0 HE ARG A 31 -11.411 -6.719 8.357 1.00 0.98 H new ATOM 0 HH11 ARG A 31 -9.288 -3.931 7.777 1.00 1.41 H new ATOM 0 HH12 ARG A 31 -10.596 -2.763 7.993 1.00 1.41 H new ATOM 0 HH21 ARG A 31 -13.057 -5.207 8.598 1.00 2.03 H new ATOM 0 HH22 ARG A 31 -12.712 -3.481 8.454 1.00 2.03 H new ATOM 531 N ASN A 32 -12.236 -10.884 6.168 1.00 0.55 N ATOM 532 CA ASN A 32 -13.548 -11.326 5.718 1.00 0.64 C ATOM 533 C ASN A 32 -13.437 -12.316 4.564 1.00 0.65 C ATOM 534 O ASN A 32 -13.803 -11.993 3.440 1.00 0.66 O ATOM 535 CB ASN A 32 -14.394 -10.127 5.277 1.00 0.64 C ATOM 536 CG ASN A 32 -15.862 -10.486 5.146 1.00 0.77 C ATOM 537 OD1 ASN A 32 -16.362 -11.365 5.851 1.00 1.15 O ATOM 538 ND2 ASN A 32 -16.559 -9.819 4.243 1.00 0.99 N ATOM 0 H ASN A 32 -12.050 -11.073 7.153 1.00 0.55 H new ATOM 0 HA ASN A 32 -14.030 -11.825 6.559 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -14.281 -9.318 5.999 1.00 0.64 H new ATOM 0 HB3 ASN A 32 -14.025 -9.755 4.321 1.00 0.64 H new ATOM 0 HD21 ASN A 32 -17.549 -10.024 4.109 1.00 0.99 H new ATOM 0 HD22 ASN A 32 -16.107 -9.099 3.680 1.00 0.99 H new ATOM 545 N ASN A 33 -12.898 -13.504 4.832 1.00 0.73 N ATOM 546 CA ASN A 33 -12.756 -14.548 3.805 1.00 0.83 C ATOM 547 C ASN A 33 -11.879 -14.080 2.646 1.00 0.78 C ATOM 548 O ASN A 33 -11.879 -14.680 1.569 1.00 1.04 O ATOM 549 CB ASN A 33 -14.125 -14.975 3.267 1.00 0.95 C ATOM 550 CG ASN A 33 -14.940 -15.754 4.279 1.00 1.62 C ATOM 551 OD1 ASN A 33 -14.833 -16.979 4.367 1.00 1.82 O ATOM 552 ND2 ASN A 33 -15.763 -15.055 5.045 1.00 2.33 N ATOM 0 H ASN A 33 -12.550 -13.773 5.752 1.00 0.73 H new ATOM 0 HA ASN A 33 -12.274 -15.401 4.282 1.00 0.83 H new ATOM 0 HB2 ASN A 33 -14.683 -14.089 2.964 1.00 0.95 H new ATOM 0 HB3 ASN A 33 -13.985 -15.585 2.374 1.00 0.95 H new ATOM 0 HD21 ASN A 33 -16.339 -15.529 5.740 1.00 2.33 H new ATOM 0 HD22 ASN A 33 -15.821 -14.042 4.940 1.00 2.33 H new ATOM 559 N GLY A 34 -11.139 -13.008 2.867 1.00 0.55 N ATOM 560 CA GLY A 34 -10.268 -12.486 1.841 1.00 0.52 C ATOM 561 C GLY A 34 -10.992 -11.581 0.867 1.00 0.48 C ATOM 562 O GLY A 34 -10.565 -11.420 -0.275 1.00 0.62 O ATOM 0 H GLY A 34 -11.127 -12.488 3.744 1.00 0.55 H new ATOM 0 HA2 GLY A 34 -9.453 -11.933 2.308 1.00 0.52 H new ATOM 0 HA3 GLY A 34 -9.818 -13.315 1.295 1.00 0.52 H new ATOM 566 N LYS A 35 -12.092 -10.985 1.316 1.00 0.40 N ATOM 567 CA LYS A 35 -12.840 -10.055 0.477 1.00 0.40 C ATOM 568 C LYS A 35 -12.263 -8.658 0.630 1.00 0.28 C ATOM 569 O LYS A 35 -12.395 -7.812 -0.256 1.00 0.28 O ATOM 570 CB LYS A 35 -14.329 -10.029 0.849 1.00 0.52 C ATOM 571 CG LYS A 35 -15.012 -11.391 0.860 1.00 0.67 C ATOM 572 CD LYS A 35 -14.922 -12.101 -0.478 1.00 0.85 C ATOM 573 CE LYS A 35 -15.681 -13.418 -0.446 1.00 1.14 C ATOM 574 NZ LYS A 35 -15.521 -14.188 -1.708 1.00 1.60 N ATOM 0 H LYS A 35 -12.483 -11.127 2.247 1.00 0.40 H new ATOM 0 HA LYS A 35 -12.753 -10.391 -0.556 1.00 0.40 H new ATOM 0 HB2 LYS A 35 -14.434 -9.578 1.836 1.00 0.52 H new ATOM 0 HB3 LYS A 35 -14.853 -9.382 0.146 1.00 0.52 H new ATOM 0 HG2 LYS A 35 -14.557 -12.015 1.629 1.00 0.67 H new ATOM 0 HG3 LYS A 35 -16.060 -11.265 1.130 1.00 0.67 H new ATOM 0 HD2 LYS A 35 -15.328 -11.461 -1.262 1.00 0.85 H new ATOM 0 HD3 LYS A 35 -13.877 -12.285 -0.727 1.00 0.85 H new ATOM 0 HE2 LYS A 35 -15.328 -14.019 0.392 1.00 1.14 H new ATOM 0 HE3 LYS A 35 -16.739 -13.222 -0.274 1.00 1.14 H new ATOM 0 HZ1 LYS A 35 -16.055 -15.078 -1.642 1.00 1.60 H new ATOM 0 HZ2 LYS A 35 -15.882 -13.626 -2.505 1.00 1.60 H new ATOM 0 HZ3 LYS A 35 -14.514 -14.399 -1.861 1.00 1.60 H new ATOM 588 N VAL A 36 -11.626 -8.428 1.768 1.00 0.25 N ATOM 589 CA VAL A 36 -11.049 -7.135 2.090 1.00 0.19 C ATOM 590 C VAL A 36 -9.550 -7.259 2.339 1.00 0.16 C ATOM 591 O VAL A 36 -9.122 -8.068 3.134 1.00 0.22 O ATOM 592 CB VAL A 36 -11.737 -6.525 3.338 1.00 0.24 C ATOM 593 CG1 VAL A 36 -10.967 -5.320 3.859 1.00 0.31 C ATOM 594 CG2 VAL A 36 -13.169 -6.133 3.017 1.00 0.30 C ATOM 0 H VAL A 36 -11.495 -9.133 2.493 1.00 0.25 H new ATOM 0 HA VAL A 36 -11.211 -6.475 1.238 1.00 0.19 H new ATOM 0 HB VAL A 36 -11.745 -7.285 4.119 1.00 0.24 H new ATOM 0 HG11 VAL A 36 -11.475 -4.915 4.734 1.00 0.31 H new ATOM 0 HG12 VAL A 36 -9.957 -5.625 4.134 1.00 0.31 H new ATOM 0 HG13 VAL A 36 -10.917 -4.557 3.083 1.00 0.31 H new ATOM 0 HG21 VAL A 36 -13.637 -5.707 3.904 1.00 0.30 H new ATOM 0 HG22 VAL A 36 -13.173 -5.395 2.214 1.00 0.30 H new ATOM 0 HG23 VAL A 36 -13.726 -7.015 2.702 1.00 0.30 H new ATOM 604 N MET A 37 -8.748 -6.481 1.640 1.00 0.15 N ATOM 605 CA MET A 37 -7.326 -6.422 1.925 1.00 0.18 C ATOM 606 C MET A 37 -7.035 -5.261 2.850 1.00 0.16 C ATOM 607 O MET A 37 -7.228 -4.102 2.493 1.00 0.17 O ATOM 608 CB MET A 37 -6.493 -6.299 0.650 1.00 0.24 C ATOM 609 CG MET A 37 -6.305 -7.612 -0.089 1.00 0.51 C ATOM 610 SD MET A 37 -5.074 -7.498 -1.403 1.00 1.03 S ATOM 611 CE MET A 37 -5.070 -9.182 -2.012 1.00 1.66 C ATOM 0 H MET A 37 -9.054 -5.882 0.873 1.00 0.15 H new ATOM 0 HA MET A 37 -7.046 -7.357 2.410 1.00 0.18 H new ATOM 0 HB2 MET A 37 -6.972 -5.583 -0.018 1.00 0.24 H new ATOM 0 HB3 MET A 37 -5.514 -5.893 0.905 1.00 0.24 H new ATOM 0 HG2 MET A 37 -6.004 -8.384 0.620 1.00 0.51 H new ATOM 0 HG3 MET A 37 -7.258 -7.925 -0.515 1.00 0.51 H new ATOM 0 HE1 MET A 37 -4.130 -9.664 -1.742 1.00 1.66 H new ATOM 0 HE2 MET A 37 -5.900 -9.731 -1.568 1.00 1.66 H new ATOM 0 HE3 MET A 37 -5.177 -9.177 -3.097 1.00 1.66 H new ATOM 621 N ASP A 38 -6.586 -5.578 4.043 1.00 0.17 N ATOM 622 CA ASP A 38 -6.274 -4.567 5.030 1.00 0.18 C ATOM 623 C ASP A 38 -4.814 -4.193 4.901 1.00 0.18 C ATOM 624 O ASP A 38 -3.934 -4.956 5.292 1.00 0.20 O ATOM 625 CB ASP A 38 -6.580 -5.123 6.423 1.00 0.24 C ATOM 626 CG ASP A 38 -6.606 -4.072 7.513 1.00 0.32 C ATOM 627 OD1 ASP A 38 -7.613 -3.345 7.608 1.00 0.81 O ATOM 628 OD2 ASP A 38 -5.652 -4.006 8.314 1.00 0.97 O ATOM 0 H ASP A 38 -6.427 -6.536 4.356 1.00 0.17 H new ATOM 0 HA ASP A 38 -6.877 -3.673 4.873 1.00 0.18 H new ATOM 0 HB2 ASP A 38 -7.545 -5.629 6.397 1.00 0.24 H new ATOM 0 HB3 ASP A 38 -5.832 -5.875 6.675 1.00 0.24 H new ATOM 633 N LEU A 39 -4.575 -3.020 4.337 1.00 0.18 N ATOM 634 CA LEU A 39 -3.224 -2.544 4.083 1.00 0.19 C ATOM 635 C LEU A 39 -2.682 -1.908 5.339 1.00 0.20 C ATOM 636 O LEU A 39 -3.151 -0.860 5.768 1.00 0.28 O ATOM 637 CB LEU A 39 -3.203 -1.543 2.918 1.00 0.20 C ATOM 638 CG LEU A 39 -3.216 -2.148 1.512 1.00 0.19 C ATOM 639 CD1 LEU A 39 -4.278 -3.224 1.365 1.00 0.18 C ATOM 640 CD2 LEU A 39 -3.426 -1.047 0.481 1.00 0.22 C ATOM 0 H LEU A 39 -5.308 -2.374 4.044 1.00 0.18 H new ATOM 0 HA LEU A 39 -2.595 -3.388 3.801 1.00 0.19 H new ATOM 0 HB2 LEU A 39 -4.065 -0.884 3.016 1.00 0.20 H new ATOM 0 HB3 LEU A 39 -2.313 -0.921 3.016 1.00 0.20 H new ATOM 0 HG LEU A 39 -2.251 -2.625 1.343 1.00 0.19 H new ATOM 0 HD11 LEU A 39 -4.251 -3.626 0.352 1.00 0.18 H new ATOM 0 HD12 LEU A 39 -4.085 -4.025 2.078 1.00 0.18 H new ATOM 0 HD13 LEU A 39 -5.261 -2.794 1.559 1.00 0.18 H new ATOM 0 HD21 LEU A 39 -3.435 -1.481 -0.519 1.00 0.22 H new ATOM 0 HD22 LEU A 39 -4.377 -0.549 0.669 1.00 0.22 H new ATOM 0 HD23 LEU A 39 -2.616 -0.321 0.554 1.00 0.22 H new ATOM 652 N VAL A 40 -1.700 -2.546 5.925 1.00 0.17 N ATOM 653 CA VAL A 40 -1.229 -2.173 7.238 1.00 0.20 C ATOM 654 C VAL A 40 0.199 -1.658 7.191 1.00 0.18 C ATOM 655 O VAL A 40 1.115 -2.385 6.818 1.00 0.23 O ATOM 656 CB VAL A 40 -1.274 -3.374 8.202 1.00 0.29 C ATOM 657 CG1 VAL A 40 -0.947 -2.942 9.620 1.00 0.84 C ATOM 658 CG2 VAL A 40 -2.626 -4.054 8.147 1.00 0.88 C ATOM 0 H VAL A 40 -1.206 -3.335 5.509 1.00 0.17 H new ATOM 0 HA VAL A 40 -1.890 -1.383 7.594 1.00 0.20 H new ATOM 0 HB VAL A 40 -0.518 -4.092 7.884 1.00 0.29 H new ATOM 0 HG11 VAL A 40 -0.985 -3.807 10.282 1.00 0.84 H new ATOM 0 HG12 VAL A 40 0.053 -2.508 9.647 1.00 0.84 H new ATOM 0 HG13 VAL A 40 -1.673 -2.200 9.951 1.00 0.84 H new ATOM 0 HG21 VAL A 40 -2.636 -4.899 8.835 1.00 0.88 H new ATOM 0 HG22 VAL A 40 -3.402 -3.344 8.433 1.00 0.88 H new ATOM 0 HG23 VAL A 40 -2.814 -4.409 7.134 1.00 0.88 H new ATOM 668 N HIS A 41 0.370 -0.396 7.545 1.00 0.16 N ATOM 669 CA HIS A 41 1.680 0.152 7.863 1.00 0.17 C ATOM 670 C HIS A 41 2.557 0.355 6.634 1.00 0.14 C ATOM 671 O HIS A 41 3.138 -0.588 6.102 1.00 0.17 O ATOM 672 CB HIS A 41 2.400 -0.747 8.873 1.00 0.22 C ATOM 673 CG HIS A 41 3.506 -0.063 9.604 1.00 0.42 C ATOM 674 ND1 HIS A 41 4.761 0.256 9.221 1.00 0.98 N flip ATOM 675 CD2 HIS A 41 3.385 0.360 10.904 1.00 0.56 C flip ATOM 676 CE1 HIS A 41 5.377 0.857 10.292 1.00 1.03 C flip ATOM 677 NE2 HIS A 41 4.517 0.909 11.292 1.00 0.67 N flip ATOM 0 H HIS A 41 -0.392 0.277 7.620 1.00 0.16 H new ATOM 0 HA HIS A 41 1.507 1.137 8.297 1.00 0.17 H new ATOM 0 HB2 HIS A 41 1.674 -1.119 9.596 1.00 0.22 H new ATOM 0 HB3 HIS A 41 2.804 -1.614 8.351 1.00 0.22 H new ATOM 0 HD2 HIS A 41 2.499 0.258 11.514 1.00 0.56 H new ATOM 0 HE1 HIS A 41 6.392 1.224 10.312 1.00 1.03 H new ATOM 0 HE2 HIS A 41 4.699 1.308 12.213 1.00 0.67 H new ATOM 686 N THR A 42 2.657 1.600 6.204 1.00 0.16 N ATOM 687 CA THR A 42 3.609 1.985 5.181 1.00 0.16 C ATOM 688 C THR A 42 4.848 2.568 5.854 1.00 0.20 C ATOM 689 O THR A 42 4.750 3.512 6.642 1.00 0.31 O ATOM 690 CB THR A 42 3.008 3.011 4.185 1.00 0.20 C ATOM 691 OG1 THR A 42 4.007 3.459 3.266 1.00 0.22 O ATOM 692 CG2 THR A 42 2.406 4.206 4.912 1.00 0.31 C ATOM 0 H THR A 42 2.083 2.368 6.553 1.00 0.16 H new ATOM 0 HA THR A 42 3.874 1.098 4.606 1.00 0.16 H new ATOM 0 HB THR A 42 2.212 2.508 3.636 1.00 0.20 H new ATOM 0 HG1 THR A 42 3.732 3.240 2.351 1.00 0.22 H new ATOM 0 HG21 THR A 42 1.994 4.905 4.184 1.00 0.31 H new ATOM 0 HG22 THR A 42 1.613 3.865 5.577 1.00 0.31 H new ATOM 0 HG23 THR A 42 3.180 4.704 5.496 1.00 0.31 H new ATOM 700 N TYR A 43 6.004 1.985 5.596 1.00 0.22 N ATOM 701 CA TYR A 43 7.222 2.478 6.211 1.00 0.29 C ATOM 702 C TYR A 43 8.361 2.495 5.213 1.00 0.27 C ATOM 703 O TYR A 43 8.477 1.600 4.378 1.00 0.37 O ATOM 704 CB TYR A 43 7.596 1.636 7.431 1.00 0.45 C ATOM 705 CG TYR A 43 8.222 2.455 8.532 1.00 0.74 C ATOM 706 CD1 TYR A 43 7.487 3.390 9.247 1.00 1.15 C ATOM 707 CD2 TYR A 43 9.559 2.279 8.859 1.00 0.94 C ATOM 708 CE1 TYR A 43 8.070 4.125 10.261 1.00 1.53 C ATOM 709 CE2 TYR A 43 10.148 3.008 9.868 1.00 1.34 C ATOM 710 CZ TYR A 43 9.349 3.995 10.549 1.00 1.58 C ATOM 711 OH TYR A 43 9.989 4.656 11.578 1.00 2.02 O ATOM 0 H TYR A 43 6.125 1.184 4.976 1.00 0.22 H new ATOM 0 HA TYR A 43 7.039 3.500 6.542 1.00 0.29 H new ATOM 0 HB2 TYR A 43 6.703 1.142 7.814 1.00 0.45 H new ATOM 0 HB3 TYR A 43 8.289 0.852 7.128 1.00 0.45 H new ATOM 0 HD1 TYR A 43 6.445 3.545 9.008 1.00 1.15 H new ATOM 0 HD2 TYR A 43 10.148 1.557 8.312 1.00 0.94 H new ATOM 0 HE1 TYR A 43 7.467 4.819 10.828 1.00 1.53 H new ATOM 0 HE2 TYR A 43 11.180 2.845 10.141 1.00 1.34 H new ATOM 0 HH TYR A 43 10.934 4.398 11.595 1.00 2.02 H new ATOM 721 N VAL A 44 9.196 3.516 5.312 1.00 0.25 N ATOM 722 CA VAL A 44 10.301 3.711 4.390 1.00 0.28 C ATOM 723 C VAL A 44 11.425 4.488 5.084 1.00 0.34 C ATOM 724 O VAL A 44 11.157 5.425 5.837 1.00 0.36 O ATOM 725 CB VAL A 44 9.821 4.458 3.116 1.00 0.33 C ATOM 726 CG1 VAL A 44 9.235 5.818 3.464 1.00 0.71 C ATOM 727 CG2 VAL A 44 10.946 4.601 2.105 1.00 0.60 C ATOM 0 H VAL A 44 9.126 4.233 6.034 1.00 0.25 H new ATOM 0 HA VAL A 44 10.685 2.737 4.085 1.00 0.28 H new ATOM 0 HB VAL A 44 9.034 3.857 2.661 1.00 0.33 H new ATOM 0 HG11 VAL A 44 8.908 6.317 2.552 1.00 0.71 H new ATOM 0 HG12 VAL A 44 8.383 5.687 4.132 1.00 0.71 H new ATOM 0 HG13 VAL A 44 9.993 6.425 3.958 1.00 0.71 H new ATOM 0 HG21 VAL A 44 10.579 5.128 1.224 1.00 0.60 H new ATOM 0 HG22 VAL A 44 11.766 5.165 2.550 1.00 0.60 H new ATOM 0 HG23 VAL A 44 11.302 3.613 1.814 1.00 0.60 H new ATOM 737 N PRO A 45 12.695 4.082 4.883 1.00 0.41 N ATOM 738 CA PRO A 45 13.847 4.771 5.476 1.00 0.48 C ATOM 739 C PRO A 45 14.012 6.195 4.953 1.00 0.51 C ATOM 740 O PRO A 45 13.448 6.556 3.915 1.00 0.50 O ATOM 741 CB PRO A 45 15.043 3.911 5.058 1.00 0.61 C ATOM 742 CG PRO A 45 14.575 3.157 3.865 1.00 0.79 C ATOM 743 CD PRO A 45 13.108 2.919 4.084 1.00 0.48 C ATOM 0 HA PRO A 45 13.737 4.875 6.555 1.00 0.48 H new ATOM 0 HB2 PRO A 45 15.909 4.528 4.820 1.00 0.61 H new ATOM 0 HB3 PRO A 45 15.343 3.236 5.859 1.00 0.61 H new ATOM 0 HG2 PRO A 45 14.747 3.725 2.951 1.00 0.79 H new ATOM 0 HG3 PRO A 45 15.113 2.215 3.761 1.00 0.79 H new ATOM 0 HD2 PRO A 45 12.564 2.864 3.141 1.00 0.48 H new ATOM 0 HD3 PRO A 45 12.926 1.983 4.612 1.00 0.48 H new ATOM 751 N SER A 46 14.820 6.975 5.668 1.00 0.63 N ATOM 752 CA SER A 46 15.049 8.390 5.375 1.00 0.77 C ATOM 753 C SER A 46 15.336 8.643 3.896 1.00 0.80 C ATOM 754 O SER A 46 14.839 9.610 3.315 1.00 0.94 O ATOM 755 CB SER A 46 16.224 8.885 6.215 1.00 0.91 C ATOM 756 OG SER A 46 17.356 8.055 6.022 1.00 1.39 O ATOM 0 H SER A 46 15.341 6.639 6.478 1.00 0.63 H new ATOM 0 HA SER A 46 14.137 8.933 5.623 1.00 0.77 H new ATOM 0 HB2 SER A 46 16.467 9.912 5.941 1.00 0.91 H new ATOM 0 HB3 SER A 46 15.947 8.893 7.269 1.00 0.91 H new ATOM 0 HG SER A 46 18.101 8.386 6.566 1.00 1.39 H new ATOM 762 N PHE A 47 16.119 7.752 3.300 1.00 0.75 N ATOM 763 CA PHE A 47 16.553 7.884 1.911 1.00 0.80 C ATOM 764 C PHE A 47 15.382 8.061 0.945 1.00 0.73 C ATOM 765 O PHE A 47 15.496 8.775 -0.051 1.00 0.82 O ATOM 766 CB PHE A 47 17.365 6.651 1.497 1.00 0.83 C ATOM 767 CG PHE A 47 18.602 6.427 2.320 1.00 1.39 C ATOM 768 CD1 PHE A 47 19.772 7.112 2.035 1.00 1.61 C ATOM 769 CD2 PHE A 47 18.595 5.529 3.377 1.00 2.13 C ATOM 770 CE1 PHE A 47 20.912 6.905 2.788 1.00 2.39 C ATOM 771 CE2 PHE A 47 19.733 5.317 4.132 1.00 3.04 C ATOM 772 CZ PHE A 47 20.893 6.006 3.837 1.00 3.12 C ATOM 0 H PHE A 47 16.472 6.916 3.765 1.00 0.75 H new ATOM 0 HA PHE A 47 17.168 8.782 1.855 1.00 0.80 H new ATOM 0 HB2 PHE A 47 16.729 5.769 1.569 1.00 0.83 H new ATOM 0 HB3 PHE A 47 17.651 6.752 0.450 1.00 0.83 H new ATOM 0 HD1 PHE A 47 19.793 7.815 1.216 1.00 1.61 H new ATOM 0 HD2 PHE A 47 17.690 4.989 3.613 1.00 2.13 H new ATOM 0 HE1 PHE A 47 21.818 7.446 2.557 1.00 2.39 H new ATOM 0 HE2 PHE A 47 19.715 4.614 4.951 1.00 3.04 H new ATOM 0 HZ PHE A 47 21.784 5.842 4.425 1.00 3.12 H new ATOM 782 N LYS A 48 14.253 7.433 1.243 1.00 0.61 N ATOM 783 CA LYS A 48 13.163 7.360 0.279 1.00 0.60 C ATOM 784 C LYS A 48 11.817 7.744 0.892 1.00 0.64 C ATOM 785 O LYS A 48 10.765 7.378 0.363 1.00 0.78 O ATOM 786 CB LYS A 48 13.106 5.940 -0.298 1.00 0.55 C ATOM 787 CG LYS A 48 14.347 5.573 -1.100 1.00 0.76 C ATOM 788 CD LYS A 48 14.530 4.070 -1.236 1.00 0.81 C ATOM 789 CE LYS A 48 14.813 3.410 0.106 1.00 0.97 C ATOM 790 NZ LYS A 48 15.554 2.135 -0.054 1.00 1.19 N ATOM 0 H LYS A 48 14.068 6.972 2.134 1.00 0.61 H new ATOM 0 HA LYS A 48 13.359 8.081 -0.514 1.00 0.60 H new ATOM 0 HB2 LYS A 48 12.983 5.227 0.517 1.00 0.55 H new ATOM 0 HB3 LYS A 48 12.227 5.848 -0.936 1.00 0.55 H new ATOM 0 HG2 LYS A 48 14.279 6.019 -2.092 1.00 0.76 H new ATOM 0 HG3 LYS A 48 15.226 6.001 -0.618 1.00 0.76 H new ATOM 0 HD2 LYS A 48 13.632 3.633 -1.674 1.00 0.81 H new ATOM 0 HD3 LYS A 48 15.352 3.865 -1.922 1.00 0.81 H new ATOM 0 HE2 LYS A 48 15.391 4.091 0.731 1.00 0.97 H new ATOM 0 HE3 LYS A 48 13.873 3.222 0.624 1.00 0.97 H new ATOM 0 HZ1 LYS A 48 15.758 1.732 0.883 1.00 1.19 H new ATOM 0 HZ2 LYS A 48 14.977 1.465 -0.601 1.00 1.19 H new ATOM 0 HZ3 LYS A 48 16.447 2.313 -0.556 1.00 1.19 H new ATOM 804 N ARG A 49 11.849 8.505 1.984 1.00 0.73 N ATOM 805 CA ARG A 49 10.617 8.918 2.662 1.00 0.84 C ATOM 806 C ARG A 49 9.745 9.770 1.746 1.00 0.91 C ATOM 807 O ARG A 49 8.624 9.389 1.409 1.00 1.75 O ATOM 808 CB ARG A 49 10.931 9.698 3.943 1.00 1.03 C ATOM 809 CG ARG A 49 11.683 8.885 4.980 1.00 1.35 C ATOM 810 CD ARG A 49 11.952 9.693 6.239 1.00 1.45 C ATOM 811 NE ARG A 49 10.743 9.900 7.036 1.00 1.92 N ATOM 812 CZ ARG A 49 10.549 10.948 7.836 1.00 2.48 C ATOM 813 NH1 ARG A 49 11.451 11.919 7.886 1.00 2.70 N ATOM 814 NH2 ARG A 49 9.449 11.020 8.575 1.00 3.23 N ATOM 0 H ARG A 49 12.706 8.847 2.418 1.00 0.73 H new ATOM 0 HA ARG A 49 10.071 8.012 2.924 1.00 0.84 H new ATOM 0 HB2 ARG A 49 11.520 10.579 3.687 1.00 1.03 H new ATOM 0 HB3 ARG A 49 9.998 10.054 4.379 1.00 1.03 H new ATOM 0 HG2 ARG A 49 11.106 7.996 5.234 1.00 1.35 H new ATOM 0 HG3 ARG A 49 12.628 8.542 4.559 1.00 1.35 H new ATOM 0 HD2 ARG A 49 12.700 9.180 6.844 1.00 1.45 H new ATOM 0 HD3 ARG A 49 12.373 10.660 5.964 1.00 1.45 H new ATOM 0 HE ARG A 49 10.004 9.200 6.976 1.00 1.92 H new ATOM 0 HH11 ARG A 49 12.293 11.863 7.312 1.00 2.70 H new ATOM 0 HH12 ARG A 49 11.303 12.721 8.498 1.00 2.70 H new ATOM 0 HH21 ARG A 49 8.755 10.274 8.530 1.00 3.23 H new ATOM 0 HH22 ARG A 49 9.298 11.821 9.188 1.00 3.23 H new ATOM 828 N GLY A 50 10.276 10.908 1.323 1.00 1.00 N ATOM 829 CA GLY A 50 9.522 11.804 0.469 1.00 1.07 C ATOM 830 C GLY A 50 9.760 11.528 -1.001 1.00 0.98 C ATOM 831 O GLY A 50 9.651 12.423 -1.836 1.00 1.12 O ATOM 0 H GLY A 50 11.216 11.228 1.556 1.00 1.00 H new ATOM 0 HA2 GLY A 50 8.459 11.704 0.688 1.00 1.07 H new ATOM 0 HA3 GLY A 50 9.798 12.835 0.693 1.00 1.07 H new ATOM 835 N LEU A 51 10.084 10.283 -1.317 1.00 0.81 N ATOM 836 CA LEU A 51 10.376 9.900 -2.690 1.00 0.81 C ATOM 837 C LEU A 51 9.132 9.357 -3.382 1.00 0.71 C ATOM 838 O LEU A 51 9.009 9.434 -4.603 1.00 0.88 O ATOM 839 CB LEU A 51 11.479 8.840 -2.725 1.00 0.82 C ATOM 840 CG LEU A 51 11.993 8.478 -4.122 1.00 1.11 C ATOM 841 CD1 LEU A 51 12.670 9.676 -4.773 1.00 1.46 C ATOM 842 CD2 LEU A 51 12.956 7.303 -4.040 1.00 1.95 C ATOM 0 H LEU A 51 10.151 9.521 -0.642 1.00 0.81 H new ATOM 0 HA LEU A 51 10.712 10.792 -3.219 1.00 0.81 H new ATOM 0 HB2 LEU A 51 12.319 9.193 -2.127 1.00 0.82 H new ATOM 0 HB3 LEU A 51 11.106 7.934 -2.247 1.00 0.82 H new ATOM 0 HG LEU A 51 11.142 8.190 -4.739 1.00 1.11 H new ATOM 0 HD11 LEU A 51 13.028 9.397 -5.764 1.00 1.46 H new ATOM 0 HD12 LEU A 51 11.955 10.494 -4.862 1.00 1.46 H new ATOM 0 HD13 LEU A 51 13.513 9.995 -4.160 1.00 1.46 H new ATOM 0 HD21 LEU A 51 13.314 7.056 -5.039 1.00 1.95 H new ATOM 0 HD22 LEU A 51 13.802 7.570 -3.407 1.00 1.95 H new ATOM 0 HD23 LEU A 51 12.442 6.441 -3.615 1.00 1.95 H new ATOM 854 N GLY A 52 8.208 8.806 -2.606 1.00 0.52 N ATOM 855 CA GLY A 52 7.053 8.181 -3.213 1.00 0.43 C ATOM 856 C GLY A 52 6.928 6.719 -2.837 1.00 0.32 C ATOM 857 O GLY A 52 5.847 6.143 -2.892 1.00 0.28 O ATOM 0 H GLY A 52 8.236 8.781 -1.587 1.00 0.52 H new ATOM 0 HA2 GLY A 52 6.152 8.711 -2.906 1.00 0.43 H new ATOM 0 HA3 GLY A 52 7.122 8.271 -4.297 1.00 0.43 H new ATOM 861 N LEU A 53 8.051 6.115 -2.480 1.00 0.31 N ATOM 862 CA LEU A 53 8.124 4.676 -2.245 1.00 0.27 C ATOM 863 C LEU A 53 7.051 4.206 -1.256 1.00 0.20 C ATOM 864 O LEU A 53 6.410 3.180 -1.480 1.00 0.20 O ATOM 865 CB LEU A 53 9.527 4.322 -1.731 1.00 0.29 C ATOM 866 CG LEU A 53 9.903 2.834 -1.751 1.00 0.33 C ATOM 867 CD1 LEU A 53 9.333 2.103 -0.548 1.00 0.55 C ATOM 868 CD2 LEU A 53 9.410 2.188 -3.032 1.00 0.67 C ATOM 0 H LEU A 53 8.936 6.604 -2.345 1.00 0.31 H new ATOM 0 HA LEU A 53 7.936 4.160 -3.187 1.00 0.27 H new ATOM 0 HB2 LEU A 53 10.258 4.868 -2.328 1.00 0.29 H new ATOM 0 HB3 LEU A 53 9.618 4.684 -0.707 1.00 0.29 H new ATOM 0 HG LEU A 53 10.990 2.762 -1.706 1.00 0.33 H new ATOM 0 HD11 LEU A 53 9.618 1.052 -0.593 1.00 0.55 H new ATOM 0 HD12 LEU A 53 9.726 2.547 0.367 1.00 0.55 H new ATOM 0 HD13 LEU A 53 8.246 2.185 -0.554 1.00 0.55 H new ATOM 0 HD21 LEU A 53 9.682 1.133 -3.035 1.00 0.67 H new ATOM 0 HD22 LEU A 53 8.326 2.283 -3.094 1.00 0.67 H new ATOM 0 HD23 LEU A 53 9.867 2.683 -3.889 1.00 0.67 H new ATOM 880 N ALA A 54 6.859 4.963 -0.182 1.00 0.19 N ATOM 881 CA ALA A 54 5.856 4.639 0.833 1.00 0.17 C ATOM 882 C ALA A 54 4.476 4.372 0.220 1.00 0.15 C ATOM 883 O ALA A 54 3.829 3.367 0.528 1.00 0.15 O ATOM 884 CB ALA A 54 5.770 5.763 1.852 1.00 0.24 C ATOM 0 H ALA A 54 7.388 5.813 0.012 1.00 0.19 H new ATOM 0 HA ALA A 54 6.173 3.720 1.327 1.00 0.17 H new ATOM 0 HB1 ALA A 54 5.021 5.515 2.605 1.00 0.24 H new ATOM 0 HB2 ALA A 54 6.739 5.893 2.333 1.00 0.24 H new ATOM 0 HB3 ALA A 54 5.487 6.688 1.350 1.00 0.24 H new ATOM 890 N SER A 55 4.021 5.274 -0.638 1.00 0.17 N ATOM 891 CA SER A 55 2.736 5.117 -1.302 1.00 0.21 C ATOM 892 C SER A 55 2.791 4.038 -2.372 1.00 0.21 C ATOM 893 O SER A 55 1.797 3.375 -2.628 1.00 0.25 O ATOM 894 CB SER A 55 2.292 6.433 -1.926 1.00 0.28 C ATOM 895 OG SER A 55 3.325 7.016 -2.697 1.00 1.08 O ATOM 0 H SER A 55 4.525 6.124 -0.891 1.00 0.17 H new ATOM 0 HA SER A 55 2.013 4.814 -0.545 1.00 0.21 H new ATOM 0 HB2 SER A 55 1.419 6.262 -2.556 1.00 0.28 H new ATOM 0 HB3 SER A 55 1.988 7.125 -1.141 1.00 0.28 H new ATOM 0 HG SER A 55 4.080 6.394 -2.756 1.00 1.08 H new ATOM 901 N HIS A 56 3.951 3.871 -2.999 1.00 0.21 N ATOM 902 CA HIS A 56 4.123 2.827 -4.005 1.00 0.23 C ATOM 903 C HIS A 56 3.881 1.458 -3.391 1.00 0.20 C ATOM 904 O HIS A 56 3.376 0.553 -4.049 1.00 0.23 O ATOM 905 CB HIS A 56 5.513 2.892 -4.643 1.00 0.29 C ATOM 906 CG HIS A 56 5.607 3.893 -5.755 1.00 0.45 C ATOM 907 ND1 HIS A 56 5.497 5.242 -5.747 1.00 0.79 N flip ATOM 908 CD2 HIS A 56 5.820 3.541 -7.068 1.00 0.70 C flip ATOM 909 CE1 HIS A 56 5.638 5.676 -7.041 1.00 0.99 C flip ATOM 910 NE2 HIS A 56 5.836 4.627 -7.819 1.00 0.93 N flip ATOM 0 H HIS A 56 4.781 4.440 -2.831 1.00 0.21 H new ATOM 0 HA HIS A 56 3.388 2.994 -4.793 1.00 0.23 H new ATOM 0 HB2 HIS A 56 6.246 3.141 -3.876 1.00 0.29 H new ATOM 0 HB3 HIS A 56 5.776 1.906 -5.027 1.00 0.29 H new ATOM 0 HD1 HIS A 56 5.338 5.829 -4.928 1.00 0.79 H new ATOM 0 HD2 HIS A 56 5.954 2.532 -7.429 1.00 0.70 H new ATOM 0 HE1 HIS A 56 5.594 6.704 -7.369 1.00 0.99 H new ATOM 919 N LEU A 57 4.228 1.328 -2.120 1.00 0.15 N ATOM 920 CA LEU A 57 3.931 0.120 -1.370 1.00 0.13 C ATOM 921 C LEU A 57 2.421 -0.041 -1.226 1.00 0.13 C ATOM 922 O LEU A 57 1.876 -1.129 -1.415 1.00 0.15 O ATOM 923 CB LEU A 57 4.587 0.178 0.010 1.00 0.14 C ATOM 924 CG LEU A 57 6.109 0.313 0.005 1.00 0.17 C ATOM 925 CD1 LEU A 57 6.607 0.688 1.390 1.00 0.19 C ATOM 926 CD2 LEU A 57 6.756 -0.983 -0.460 1.00 0.22 C ATOM 0 H LEU A 57 4.717 2.047 -1.586 1.00 0.15 H new ATOM 0 HA LEU A 57 4.331 -0.738 -1.910 1.00 0.13 H new ATOM 0 HB2 LEU A 57 4.166 1.020 0.559 1.00 0.14 H new ATOM 0 HB3 LEU A 57 4.321 -0.725 0.559 1.00 0.14 H new ATOM 0 HG LEU A 57 6.386 1.105 -0.691 1.00 0.17 H new ATOM 0 HD11 LEU A 57 7.693 0.781 1.373 1.00 0.19 H new ATOM 0 HD12 LEU A 57 6.166 1.638 1.690 1.00 0.19 H new ATOM 0 HD13 LEU A 57 6.320 -0.086 2.102 1.00 0.19 H new ATOM 0 HD21 LEU A 57 7.840 -0.870 -0.458 1.00 0.22 H new ATOM 0 HD22 LEU A 57 6.474 -1.792 0.214 1.00 0.22 H new ATOM 0 HD23 LEU A 57 6.418 -1.217 -1.469 1.00 0.22 H new ATOM 938 N CYS A 58 1.745 1.060 -0.902 1.00 0.16 N ATOM 939 CA CYS A 58 0.295 1.047 -0.738 1.00 0.19 C ATOM 940 C CYS A 58 -0.403 0.788 -2.070 1.00 0.19 C ATOM 941 O CYS A 58 -1.362 0.015 -2.144 1.00 0.20 O ATOM 942 CB CYS A 58 -0.187 2.368 -0.120 1.00 0.23 C ATOM 943 SG CYS A 58 -1.968 2.426 0.187 1.00 0.27 S ATOM 0 H CYS A 58 2.179 1.970 -0.748 1.00 0.16 H new ATOM 0 HA CYS A 58 0.036 0.234 -0.060 1.00 0.19 H new ATOM 0 HB2 CYS A 58 0.339 2.531 0.820 1.00 0.23 H new ATOM 0 HB3 CYS A 58 0.084 3.189 -0.784 1.00 0.23 H new ATOM 0 HG CYS A 58 -2.601 2.517 -0.945 1.00 0.27 H new ATOM 949 N VAL A 59 0.093 1.425 -3.119 1.00 0.19 N ATOM 950 CA VAL A 59 -0.450 1.254 -4.457 1.00 0.22 C ATOM 951 C VAL A 59 -0.270 -0.183 -4.935 1.00 0.20 C ATOM 952 O VAL A 59 -1.142 -0.733 -5.603 1.00 0.22 O ATOM 953 CB VAL A 59 0.213 2.234 -5.453 1.00 0.25 C ATOM 954 CG1 VAL A 59 -0.188 1.924 -6.890 1.00 0.29 C ATOM 955 CG2 VAL A 59 -0.148 3.671 -5.103 1.00 0.29 C ATOM 0 H VAL A 59 0.880 2.072 -3.067 1.00 0.19 H new ATOM 0 HA VAL A 59 -1.516 1.475 -4.414 1.00 0.22 H new ATOM 0 HB VAL A 59 1.293 2.110 -5.373 1.00 0.25 H new ATOM 0 HG11 VAL A 59 0.296 2.632 -7.563 1.00 0.29 H new ATOM 0 HG12 VAL A 59 0.123 0.911 -7.144 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -1.270 2.008 -6.992 1.00 0.29 H new ATOM 0 HG21 VAL A 59 0.326 4.349 -5.813 1.00 0.29 H new ATOM 0 HG22 VAL A 59 -1.230 3.796 -5.149 1.00 0.29 H new ATOM 0 HG23 VAL A 59 0.201 3.899 -4.096 1.00 0.29 H new ATOM 965 N ALA A 60 0.847 -0.801 -4.568 1.00 0.18 N ATOM 966 CA ALA A 60 1.117 -2.180 -4.957 1.00 0.21 C ATOM 967 C ALA A 60 0.088 -3.138 -4.368 1.00 0.17 C ATOM 968 O ALA A 60 -0.265 -4.134 -5.006 1.00 0.17 O ATOM 969 CB ALA A 60 2.530 -2.586 -4.551 1.00 0.28 C ATOM 0 H ALA A 60 1.579 -0.370 -4.003 1.00 0.18 H new ATOM 0 HA ALA A 60 1.039 -2.240 -6.043 1.00 0.21 H new ATOM 0 HB1 ALA A 60 2.712 -3.618 -4.850 1.00 0.28 H new ATOM 0 HB2 ALA A 60 3.251 -1.933 -5.042 1.00 0.28 H new ATOM 0 HB3 ALA A 60 2.638 -2.497 -3.470 1.00 0.28 H new ATOM 975 N ALA A 61 -0.412 -2.842 -3.169 1.00 0.16 N ATOM 976 CA ALA A 61 -1.452 -3.661 -2.590 1.00 0.16 C ATOM 977 C ALA A 61 -2.769 -3.396 -3.308 1.00 0.14 C ATOM 978 O ALA A 61 -3.587 -4.301 -3.484 1.00 0.15 O ATOM 979 CB ALA A 61 -1.570 -3.395 -1.103 1.00 0.20 C ATOM 0 H ALA A 61 -0.114 -2.053 -2.595 1.00 0.16 H new ATOM 0 HA ALA A 61 -1.196 -4.713 -2.715 1.00 0.16 H new ATOM 0 HB1 ALA A 61 -2.358 -4.020 -0.683 1.00 0.20 H new ATOM 0 HB2 ALA A 61 -0.623 -3.628 -0.615 1.00 0.20 H new ATOM 0 HB3 ALA A 61 -1.814 -2.345 -0.939 1.00 0.20 H new ATOM 985 N PHE A 62 -2.949 -2.147 -3.744 1.00 0.14 N ATOM 986 CA PHE A 62 -4.104 -1.772 -4.552 1.00 0.15 C ATOM 987 C PHE A 62 -4.140 -2.574 -5.843 1.00 0.15 C ATOM 988 O PHE A 62 -5.168 -3.159 -6.187 1.00 0.16 O ATOM 989 CB PHE A 62 -4.084 -0.281 -4.905 1.00 0.17 C ATOM 990 CG PHE A 62 -4.475 0.647 -3.787 1.00 0.19 C ATOM 991 CD1 PHE A 62 -5.598 0.390 -3.022 1.00 0.21 C ATOM 992 CD2 PHE A 62 -3.738 1.798 -3.527 1.00 0.20 C ATOM 993 CE1 PHE A 62 -5.980 1.255 -2.016 1.00 0.23 C ATOM 994 CE2 PHE A 62 -4.115 2.667 -2.517 1.00 0.23 C ATOM 995 CZ PHE A 62 -5.238 2.394 -1.764 1.00 0.24 C ATOM 0 H PHE A 62 -2.306 -1.379 -3.549 1.00 0.14 H new ATOM 0 HA PHE A 62 -4.991 -1.986 -3.955 1.00 0.15 H new ATOM 0 HB2 PHE A 62 -3.081 -0.017 -5.241 1.00 0.17 H new ATOM 0 HB3 PHE A 62 -4.757 -0.114 -5.746 1.00 0.17 H new ATOM 0 HD1 PHE A 62 -6.183 -0.497 -3.214 1.00 0.21 H new ATOM 0 HD2 PHE A 62 -2.862 2.016 -4.120 1.00 0.20 H new ATOM 0 HE1 PHE A 62 -6.859 1.042 -1.426 1.00 0.23 H new ATOM 0 HE2 PHE A 62 -3.532 3.555 -2.320 1.00 0.23 H new ATOM 0 HZ PHE A 62 -5.538 3.070 -0.977 1.00 0.24 H new ATOM 1005 N GLU A 63 -3.010 -2.594 -6.551 1.00 0.16 N ATOM 1006 CA GLU A 63 -2.893 -3.329 -7.812 1.00 0.19 C ATOM 1007 C GLU A 63 -3.303 -4.779 -7.614 1.00 0.19 C ATOM 1008 O GLU A 63 -3.998 -5.369 -8.443 1.00 0.24 O ATOM 1009 CB GLU A 63 -1.452 -3.307 -8.329 1.00 0.22 C ATOM 1010 CG GLU A 63 -0.799 -1.940 -8.348 1.00 0.29 C ATOM 1011 CD GLU A 63 0.599 -1.986 -8.932 1.00 1.16 C ATOM 1012 OE1 GLU A 63 1.561 -2.219 -8.173 1.00 1.98 O ATOM 1013 OE2 GLU A 63 0.739 -1.811 -10.161 1.00 1.58 O ATOM 0 H GLU A 63 -2.159 -2.107 -6.271 1.00 0.16 H new ATOM 0 HA GLU A 63 -3.548 -2.844 -8.536 1.00 0.19 H new ATOM 0 HB2 GLU A 63 -0.850 -3.972 -7.710 1.00 0.22 H new ATOM 0 HB3 GLU A 63 -1.439 -3.713 -9.340 1.00 0.22 H new ATOM 0 HG2 GLU A 63 -1.413 -1.253 -8.931 1.00 0.29 H new ATOM 0 HG3 GLU A 63 -0.755 -1.545 -7.333 1.00 0.29 H new ATOM 1020 N HIS A 64 -2.881 -5.333 -6.489 1.00 0.17 N ATOM 1021 CA HIS A 64 -3.064 -6.746 -6.213 1.00 0.19 C ATOM 1022 C HIS A 64 -4.536 -7.053 -5.952 1.00 0.19 C ATOM 1023 O HIS A 64 -5.091 -8.003 -6.508 1.00 0.24 O ATOM 1024 CB HIS A 64 -2.209 -7.154 -5.009 1.00 0.20 C ATOM 1025 CG HIS A 64 -2.063 -8.638 -4.843 1.00 0.58 C ATOM 1026 ND1 HIS A 64 -1.740 -9.238 -3.643 1.00 1.50 N ATOM 1027 CD2 HIS A 64 -2.164 -9.643 -5.744 1.00 1.13 C ATOM 1028 CE1 HIS A 64 -1.652 -10.544 -3.818 1.00 1.68 C ATOM 1029 NE2 HIS A 64 -1.904 -10.817 -5.083 1.00 1.33 N ATOM 0 H HIS A 64 -2.405 -4.819 -5.747 1.00 0.17 H new ATOM 0 HA HIS A 64 -2.746 -7.320 -7.083 1.00 0.19 H new ATOM 0 HB2 HIS A 64 -1.219 -6.710 -5.112 1.00 0.20 H new ATOM 0 HB3 HIS A 64 -2.652 -6.739 -4.104 1.00 0.20 H new ATOM 0 HD2 HIS A 64 -2.405 -9.540 -6.792 1.00 1.13 H new ATOM 0 HE1 HIS A 64 -1.413 -11.268 -3.053 1.00 1.68 H new ATOM 0 HE2 HIS A 64 -1.905 -11.747 -5.501 1.00 1.33 H new ATOM 1038 N ALA A 65 -5.166 -6.240 -5.116 1.00 0.15 N ATOM 1039 CA ALA A 65 -6.568 -6.431 -4.792 1.00 0.16 C ATOM 1040 C ALA A 65 -7.451 -6.096 -5.982 1.00 0.15 C ATOM 1041 O ALA A 65 -8.325 -6.880 -6.338 1.00 0.17 O ATOM 1042 CB ALA A 65 -6.961 -5.597 -3.592 1.00 0.20 C ATOM 0 H ALA A 65 -4.728 -5.444 -4.652 1.00 0.15 H new ATOM 0 HA ALA A 65 -6.713 -7.482 -4.543 1.00 0.16 H new ATOM 0 HB1 ALA A 65 -8.016 -5.756 -3.368 1.00 0.20 H new ATOM 0 HB2 ALA A 65 -6.359 -5.890 -2.732 1.00 0.20 H new ATOM 0 HB3 ALA A 65 -6.792 -4.543 -3.811 1.00 0.20 H new ATOM 1048 N SER A 66 -7.217 -4.939 -6.597 1.00 0.16 N ATOM 1049 CA SER A 66 -7.978 -4.531 -7.775 1.00 0.20 C ATOM 1050 C SER A 66 -7.984 -5.628 -8.844 1.00 0.24 C ATOM 1051 O SER A 66 -9.026 -5.921 -9.431 1.00 0.31 O ATOM 1052 CB SER A 66 -7.401 -3.237 -8.360 1.00 0.24 C ATOM 1053 OG SER A 66 -8.222 -2.722 -9.399 1.00 1.21 O ATOM 0 H SER A 66 -6.508 -4.269 -6.300 1.00 0.16 H new ATOM 0 HA SER A 66 -9.007 -4.357 -7.461 1.00 0.20 H new ATOM 0 HB2 SER A 66 -7.302 -2.492 -7.570 1.00 0.24 H new ATOM 0 HB3 SER A 66 -6.400 -3.426 -8.747 1.00 0.24 H new ATOM 0 HG SER A 66 -7.827 -1.896 -9.749 1.00 1.21 H new ATOM 1059 N SER A 67 -6.828 -6.246 -9.084 1.00 0.25 N ATOM 1060 CA SER A 67 -6.716 -7.292 -10.098 1.00 0.33 C ATOM 1061 C SER A 67 -7.540 -8.525 -9.717 1.00 0.34 C ATOM 1062 O SER A 67 -8.033 -9.252 -10.586 1.00 0.44 O ATOM 1063 CB SER A 67 -5.247 -7.681 -10.301 1.00 0.39 C ATOM 1064 OG SER A 67 -5.098 -8.597 -11.377 1.00 1.20 O ATOM 0 H SER A 67 -5.959 -6.041 -8.591 1.00 0.25 H new ATOM 0 HA SER A 67 -7.112 -6.896 -11.033 1.00 0.33 H new ATOM 0 HB2 SER A 67 -4.656 -6.787 -10.498 1.00 0.39 H new ATOM 0 HB3 SER A 67 -4.857 -8.126 -9.386 1.00 0.39 H new ATOM 0 HG SER A 67 -4.151 -8.825 -11.483 1.00 1.20 H new ATOM 1070 N HIS A 68 -7.697 -8.758 -8.417 1.00 0.29 N ATOM 1071 CA HIS A 68 -8.443 -9.917 -7.934 1.00 0.35 C ATOM 1072 C HIS A 68 -9.859 -9.507 -7.511 1.00 0.37 C ATOM 1073 O HIS A 68 -10.579 -10.286 -6.890 1.00 0.44 O ATOM 1074 CB HIS A 68 -7.699 -10.566 -6.757 1.00 0.37 C ATOM 1075 CG HIS A 68 -8.120 -11.978 -6.463 1.00 0.48 C ATOM 1076 ND1 HIS A 68 -9.161 -12.301 -5.616 1.00 1.25 N ATOM 1077 CD2 HIS A 68 -7.619 -13.157 -6.899 1.00 1.16 C ATOM 1078 CE1 HIS A 68 -9.278 -13.612 -5.544 1.00 1.03 C ATOM 1079 NE2 HIS A 68 -8.357 -14.153 -6.314 1.00 0.82 N ATOM 0 H HIS A 68 -7.319 -8.162 -7.681 1.00 0.29 H new ATOM 0 HA HIS A 68 -8.525 -10.643 -8.743 1.00 0.35 H new ATOM 0 HB2 HIS A 68 -6.630 -10.554 -6.967 1.00 0.37 H new ATOM 0 HB3 HIS A 68 -7.855 -9.959 -5.865 1.00 0.37 H new ATOM 0 HD2 HIS A 68 -6.792 -13.289 -7.581 1.00 1.16 H new ATOM 0 HE1 HIS A 68 -10.005 -14.150 -4.954 1.00 1.03 H new ATOM 0 HE2 HIS A 68 -8.215 -15.154 -6.453 1.00 0.82 H new ATOM 1088 N SER A 69 -10.244 -8.276 -7.855 1.00 0.33 N ATOM 1089 CA SER A 69 -11.573 -7.747 -7.537 1.00 0.37 C ATOM 1090 C SER A 69 -11.815 -7.722 -6.025 1.00 0.34 C ATOM 1091 O SER A 69 -12.939 -7.905 -5.557 1.00 0.54 O ATOM 1092 CB SER A 69 -12.650 -8.575 -8.241 1.00 0.47 C ATOM 1093 OG SER A 69 -12.465 -8.548 -9.649 1.00 1.12 O ATOM 0 H SER A 69 -9.647 -7.620 -8.359 1.00 0.33 H new ATOM 0 HA SER A 69 -11.625 -6.719 -7.897 1.00 0.37 H new ATOM 0 HB2 SER A 69 -12.615 -9.604 -7.884 1.00 0.47 H new ATOM 0 HB3 SER A 69 -13.637 -8.185 -7.991 1.00 0.47 H new ATOM 0 HG SER A 69 -13.162 -9.084 -10.081 1.00 1.12 H new ATOM 1099 N ILE A 70 -10.755 -7.465 -5.276 1.00 0.22 N ATOM 1100 CA ILE A 70 -10.819 -7.433 -3.824 1.00 0.21 C ATOM 1101 C ILE A 70 -10.945 -5.993 -3.330 1.00 0.19 C ATOM 1102 O ILE A 70 -10.390 -5.074 -3.934 1.00 0.20 O ATOM 1103 CB ILE A 70 -9.562 -8.101 -3.206 1.00 0.23 C ATOM 1104 CG1 ILE A 70 -9.481 -9.567 -3.641 1.00 0.30 C ATOM 1105 CG2 ILE A 70 -9.573 -8.006 -1.687 1.00 0.27 C ATOM 1106 CD1 ILE A 70 -8.297 -10.311 -3.058 1.00 0.36 C ATOM 0 H ILE A 70 -9.828 -7.273 -5.656 1.00 0.22 H new ATOM 0 HA ILE A 70 -11.699 -7.992 -3.508 1.00 0.21 H new ATOM 0 HB ILE A 70 -8.684 -7.567 -3.569 1.00 0.23 H new ATOM 0 HG12 ILE A 70 -10.399 -10.075 -3.346 1.00 0.30 H new ATOM 0 HG13 ILE A 70 -9.427 -9.612 -4.729 1.00 0.30 H new ATOM 0 HG21 ILE A 70 -8.679 -8.483 -1.286 1.00 0.27 H new ATOM 0 HG22 ILE A 70 -9.590 -6.958 -1.388 1.00 0.27 H new ATOM 0 HG23 ILE A 70 -10.458 -8.509 -1.297 1.00 0.27 H new ATOM 0 HD11 ILE A 70 -8.306 -11.342 -3.410 1.00 0.36 H new ATOM 0 HD12 ILE A 70 -7.372 -9.828 -3.374 1.00 0.36 H new ATOM 0 HD13 ILE A 70 -8.360 -10.299 -1.970 1.00 0.36 H new ATOM 1118 N SER A 71 -11.676 -5.797 -2.240 1.00 0.19 N ATOM 1119 CA SER A 71 -11.803 -4.480 -1.642 1.00 0.19 C ATOM 1120 C SER A 71 -10.707 -4.310 -0.596 1.00 0.17 C ATOM 1121 O SER A 71 -10.115 -5.289 -0.173 1.00 0.19 O ATOM 1122 CB SER A 71 -13.200 -4.294 -1.029 1.00 0.23 C ATOM 1123 OG SER A 71 -13.555 -5.375 -0.179 1.00 1.01 O ATOM 0 H SER A 71 -12.188 -6.534 -1.755 1.00 0.19 H new ATOM 0 HA SER A 71 -11.686 -3.713 -2.408 1.00 0.19 H new ATOM 0 HB2 SER A 71 -13.227 -3.363 -0.462 1.00 0.23 H new ATOM 0 HB3 SER A 71 -13.937 -4.203 -1.827 1.00 0.23 H new ATOM 0 HG SER A 71 -12.901 -6.098 -0.279 1.00 1.01 H new ATOM 1129 N ILE A 72 -10.429 -3.082 -0.195 1.00 0.15 N ATOM 1130 CA ILE A 72 -9.258 -2.798 0.627 1.00 0.14 C ATOM 1131 C ILE A 72 -9.595 -1.834 1.772 1.00 0.14 C ATOM 1132 O ILE A 72 -10.521 -1.034 1.673 1.00 0.16 O ATOM 1133 CB ILE A 72 -8.123 -2.198 -0.259 1.00 0.14 C ATOM 1134 CG1 ILE A 72 -7.553 -3.264 -1.195 1.00 0.16 C ATOM 1135 CG2 ILE A 72 -7.005 -1.570 0.562 1.00 0.14 C ATOM 1136 CD1 ILE A 72 -6.280 -2.836 -1.891 1.00 0.20 C ATOM 0 H ILE A 72 -10.995 -2.264 -0.423 1.00 0.15 H new ATOM 0 HA ILE A 72 -8.920 -3.736 1.068 1.00 0.14 H new ATOM 0 HB ILE A 72 -8.575 -1.400 -0.849 1.00 0.14 H new ATOM 0 HG12 ILE A 72 -7.358 -4.172 -0.624 1.00 0.16 H new ATOM 0 HG13 ILE A 72 -8.302 -3.515 -1.946 1.00 0.16 H new ATOM 0 HG21 ILE A 72 -6.243 -1.169 -0.107 1.00 0.14 H new ATOM 0 HG22 ILE A 72 -7.411 -0.764 1.174 1.00 0.14 H new ATOM 0 HG23 ILE A 72 -6.559 -2.326 1.208 1.00 0.14 H new ATOM 0 HD11 ILE A 72 -5.932 -3.640 -2.539 1.00 0.20 H new ATOM 0 HD12 ILE A 72 -6.474 -1.946 -2.490 1.00 0.20 H new ATOM 0 HD13 ILE A 72 -5.516 -2.613 -1.147 1.00 0.20 H new ATOM 1148 N ILE A 73 -8.847 -1.948 2.862 1.00 0.13 N ATOM 1149 CA ILE A 73 -8.915 -1.018 3.980 1.00 0.13 C ATOM 1150 C ILE A 73 -7.495 -0.622 4.372 1.00 0.13 C ATOM 1151 O ILE A 73 -6.732 -1.443 4.873 1.00 0.13 O ATOM 1152 CB ILE A 73 -9.634 -1.633 5.205 1.00 0.14 C ATOM 1153 CG1 ILE A 73 -11.130 -1.821 4.914 1.00 0.19 C ATOM 1154 CG2 ILE A 73 -9.423 -0.771 6.447 1.00 0.15 C ATOM 1155 CD1 ILE A 73 -11.867 -0.531 4.609 1.00 0.24 C ATOM 0 H ILE A 73 -8.168 -2.698 2.995 1.00 0.13 H new ATOM 0 HA ILE A 73 -9.490 -0.147 3.666 1.00 0.13 H new ATOM 0 HB ILE A 73 -9.200 -2.614 5.400 1.00 0.14 H new ATOM 0 HG12 ILE A 73 -11.242 -2.500 4.069 1.00 0.19 H new ATOM 0 HG13 ILE A 73 -11.599 -2.301 5.773 1.00 0.19 H new ATOM 0 HG21 ILE A 73 -9.937 -1.223 7.295 1.00 0.15 H new ATOM 0 HG22 ILE A 73 -8.357 -0.701 6.664 1.00 0.15 H new ATOM 0 HG23 ILE A 73 -9.824 0.227 6.270 1.00 0.15 H new ATOM 0 HD11 ILE A 73 -12.917 -0.749 4.415 1.00 0.24 H new ATOM 0 HD12 ILE A 73 -11.788 0.143 5.462 1.00 0.24 H new ATOM 0 HD13 ILE A 73 -11.426 -0.059 3.731 1.00 0.24 H new ATOM 1167 N PRO A 74 -7.104 0.627 4.113 1.00 0.17 N ATOM 1168 CA PRO A 74 -5.744 1.080 4.320 1.00 0.18 C ATOM 1169 C PRO A 74 -5.492 1.702 5.696 1.00 0.17 C ATOM 1170 O PRO A 74 -5.912 2.826 5.963 1.00 0.19 O ATOM 1171 CB PRO A 74 -5.572 2.132 3.214 1.00 0.23 C ATOM 1172 CG PRO A 74 -6.958 2.512 2.770 1.00 0.31 C ATOM 1173 CD PRO A 74 -7.938 1.697 3.577 1.00 0.23 C ATOM 0 HA PRO A 74 -5.038 0.250 4.282 1.00 0.18 H new ATOM 0 HB2 PRO A 74 -5.031 3.002 3.586 1.00 0.23 H new ATOM 0 HB3 PRO A 74 -4.994 1.730 2.382 1.00 0.23 H new ATOM 0 HG2 PRO A 74 -7.130 3.578 2.923 1.00 0.31 H new ATOM 0 HG3 PRO A 74 -7.085 2.318 1.705 1.00 0.31 H new ATOM 0 HD2 PRO A 74 -8.398 2.287 4.370 1.00 0.23 H new ATOM 0 HD3 PRO A 74 -8.747 1.308 2.958 1.00 0.23 H new ATOM 1181 N SER A 75 -4.813 0.951 6.562 1.00 0.16 N ATOM 1182 CA SER A 75 -4.243 1.493 7.799 1.00 0.17 C ATOM 1183 C SER A 75 -3.036 2.362 7.438 1.00 0.16 C ATOM 1184 O SER A 75 -2.584 3.206 8.210 1.00 0.20 O ATOM 1185 CB SER A 75 -3.826 0.354 8.738 1.00 0.20 C ATOM 1186 OG SER A 75 -3.267 0.851 9.944 1.00 1.19 O ATOM 0 H SER A 75 -4.642 -0.046 6.429 1.00 0.16 H new ATOM 0 HA SER A 75 -4.988 2.097 8.317 1.00 0.17 H new ATOM 0 HB2 SER A 75 -4.693 -0.266 8.966 1.00 0.20 H new ATOM 0 HB3 SER A 75 -3.100 -0.285 8.236 1.00 0.20 H new ATOM 0 HG SER A 75 -3.013 0.100 10.521 1.00 1.19 H new ATOM 1192 N CYS A 76 -2.541 2.117 6.229 1.00 0.17 N ATOM 1193 CA CYS A 76 -1.566 2.957 5.523 1.00 0.17 C ATOM 1194 C CYS A 76 -2.105 4.377 5.274 1.00 0.16 C ATOM 1195 O CYS A 76 -1.630 5.070 4.377 1.00 0.20 O ATOM 1196 CB CYS A 76 -1.132 2.300 4.211 1.00 0.25 C ATOM 1197 SG CYS A 76 -0.752 0.546 4.378 1.00 0.90 S ATOM 0 H CYS A 76 -2.816 1.297 5.689 1.00 0.17 H new ATOM 0 HA CYS A 76 -0.692 3.052 6.167 1.00 0.17 H new ATOM 0 HB2 CYS A 76 -1.924 2.424 3.472 1.00 0.25 H new ATOM 0 HB3 CYS A 76 -0.254 2.819 3.827 1.00 0.25 H new ATOM 0 HG CYS A 76 0.444 0.406 4.868 1.00 0.90 H new ATOM 1203 N SER A 77 -3.170 4.740 5.995 1.00 0.20 N ATOM 1204 CA SER A 77 -4.003 5.916 5.737 1.00 0.25 C ATOM 1205 C SER A 77 -3.222 7.218 5.495 1.00 0.24 C ATOM 1206 O SER A 77 -3.802 8.190 5.017 1.00 0.26 O ATOM 1207 CB SER A 77 -4.923 6.134 6.936 1.00 0.34 C ATOM 1208 OG SER A 77 -5.482 4.913 7.397 1.00 0.71 O ATOM 0 H SER A 77 -3.486 4.203 6.803 1.00 0.20 H new ATOM 0 HA SER A 77 -4.546 5.703 4.816 1.00 0.25 H new ATOM 0 HB2 SER A 77 -4.363 6.606 7.743 1.00 0.34 H new ATOM 0 HB3 SER A 77 -5.724 6.820 6.660 1.00 0.34 H new ATOM 0 HG SER A 77 -5.674 4.332 6.632 1.00 0.71 H new ATOM 1214 N TYR A 78 -1.932 7.254 5.812 1.00 0.23 N ATOM 1215 CA TYR A 78 -1.094 8.363 5.369 1.00 0.24 C ATOM 1216 C TYR A 78 -1.173 8.457 3.844 1.00 0.20 C ATOM 1217 O TYR A 78 -1.374 9.532 3.279 1.00 0.21 O ATOM 1218 CB TYR A 78 0.361 8.164 5.830 1.00 0.27 C ATOM 1219 CG TYR A 78 1.404 8.514 4.782 1.00 0.24 C ATOM 1220 CD1 TYR A 78 1.756 9.838 4.552 1.00 0.24 C ATOM 1221 CD2 TYR A 78 2.041 7.529 4.036 1.00 0.26 C ATOM 1222 CE1 TYR A 78 2.709 10.175 3.612 1.00 0.25 C ATOM 1223 CE2 TYR A 78 2.996 7.857 3.092 1.00 0.27 C ATOM 1224 CZ TYR A 78 3.299 9.128 2.840 1.00 0.25 C ATOM 1225 OH TYR A 78 4.274 9.509 1.941 1.00 0.30 O ATOM 0 H TYR A 78 -1.451 6.543 6.363 1.00 0.23 H new ATOM 0 HA TYR A 78 -1.452 9.293 5.811 1.00 0.24 H new ATOM 0 HB2 TYR A 78 0.535 8.774 6.716 1.00 0.27 H new ATOM 0 HB3 TYR A 78 0.496 7.124 6.127 1.00 0.27 H new ATOM 0 HD1 TYR A 78 1.274 10.620 5.120 1.00 0.24 H new ATOM 0 HD2 TYR A 78 1.786 6.492 4.196 1.00 0.26 H new ATOM 0 HE1 TYR A 78 3.001 11.204 3.464 1.00 0.25 H new ATOM 0 HE2 TYR A 78 3.503 7.071 2.552 1.00 0.27 H new ATOM 0 HH TYR A 78 3.951 9.365 1.027 1.00 0.30 H new ATOM 1235 N VAL A 79 -1.057 7.304 3.196 1.00 0.18 N ATOM 1236 CA VAL A 79 -1.172 7.210 1.756 1.00 0.17 C ATOM 1237 C VAL A 79 -2.582 7.546 1.310 1.00 0.18 C ATOM 1238 O VAL A 79 -2.779 8.366 0.423 1.00 0.19 O ATOM 1239 CB VAL A 79 -0.827 5.797 1.246 1.00 0.18 C ATOM 1240 CG1 VAL A 79 -0.997 5.711 -0.265 1.00 0.20 C ATOM 1241 CG2 VAL A 79 0.586 5.405 1.649 1.00 0.18 C ATOM 0 H VAL A 79 -0.881 6.412 3.658 1.00 0.18 H new ATOM 0 HA VAL A 79 -0.463 7.924 1.337 1.00 0.17 H new ATOM 0 HB VAL A 79 -1.520 5.094 1.708 1.00 0.18 H new ATOM 0 HG11 VAL A 79 -0.748 4.705 -0.602 1.00 0.20 H new ATOM 0 HG12 VAL A 79 -2.030 5.937 -0.528 1.00 0.20 H new ATOM 0 HG13 VAL A 79 -0.334 6.430 -0.747 1.00 0.20 H new ATOM 0 HG21 VAL A 79 0.806 4.404 1.278 1.00 0.18 H new ATOM 0 HG22 VAL A 79 1.296 6.114 1.223 1.00 0.18 H new ATOM 0 HG23 VAL A 79 0.671 5.415 2.736 1.00 0.18 H new ATOM 1251 N SER A 80 -3.563 6.928 1.946 1.00 0.20 N ATOM 1252 CA SER A 80 -4.944 7.062 1.494 1.00 0.25 C ATOM 1253 C SER A 80 -5.424 8.508 1.608 1.00 0.23 C ATOM 1254 O SER A 80 -6.160 8.995 0.755 1.00 0.23 O ATOM 1255 CB SER A 80 -5.865 6.128 2.282 1.00 0.36 C ATOM 1256 OG SER A 80 -5.885 6.457 3.655 1.00 0.99 O ATOM 0 H SER A 80 -3.436 6.335 2.766 1.00 0.20 H new ATOM 0 HA SER A 80 -4.979 6.776 0.443 1.00 0.25 H new ATOM 0 HB2 SER A 80 -6.876 6.186 1.878 1.00 0.36 H new ATOM 0 HB3 SER A 80 -5.532 5.098 2.159 1.00 0.36 H new ATOM 0 HG SER A 80 -6.483 5.843 4.130 1.00 0.99 H new ATOM 1262 N ASP A 81 -4.973 9.189 2.648 1.00 0.24 N ATOM 1263 CA ASP A 81 -5.399 10.556 2.923 1.00 0.25 C ATOM 1264 C ASP A 81 -4.945 11.513 1.823 1.00 0.25 C ATOM 1265 O ASP A 81 -5.749 12.250 1.267 1.00 0.27 O ATOM 1266 CB ASP A 81 -4.836 11.021 4.270 1.00 0.31 C ATOM 1267 CG ASP A 81 -4.924 12.525 4.475 1.00 0.38 C ATOM 1268 OD1 ASP A 81 -6.004 13.026 4.853 1.00 0.48 O ATOM 1269 OD2 ASP A 81 -3.893 13.211 4.302 1.00 0.47 O ATOM 0 H ASP A 81 -4.306 8.815 3.323 1.00 0.24 H new ATOM 0 HA ASP A 81 -6.488 10.564 2.957 1.00 0.25 H new ATOM 0 HB2 ASP A 81 -5.376 10.520 5.073 1.00 0.31 H new ATOM 0 HB3 ASP A 81 -3.793 10.712 4.346 1.00 0.31 H new ATOM 1274 N THR A 82 -3.652 11.524 1.534 1.00 0.23 N ATOM 1275 CA THR A 82 -3.118 12.431 0.523 1.00 0.25 C ATOM 1276 C THR A 82 -3.183 11.833 -0.888 1.00 0.22 C ATOM 1277 O THR A 82 -3.692 12.459 -1.820 1.00 0.23 O ATOM 1278 CB THR A 82 -1.670 12.883 0.852 1.00 0.28 C ATOM 1279 OG1 THR A 82 -1.135 13.672 -0.221 1.00 0.31 O ATOM 1280 CG2 THR A 82 -0.753 11.698 1.120 1.00 0.26 C ATOM 0 H THR A 82 -2.958 10.923 1.978 1.00 0.23 H new ATOM 0 HA THR A 82 -3.760 13.312 0.542 1.00 0.25 H new ATOM 0 HB THR A 82 -1.719 13.485 1.759 1.00 0.28 H new ATOM 0 HG1 THR A 82 -0.222 13.951 0.002 1.00 0.31 H new ATOM 0 HG21 THR A 82 0.251 12.058 1.346 1.00 0.26 H new ATOM 0 HG22 THR A 82 -1.133 11.128 1.968 1.00 0.26 H new ATOM 0 HG23 THR A 82 -0.719 11.058 0.238 1.00 0.26 H new ATOM 1288 N PHE A 83 -2.678 10.617 -1.036 1.00 0.19 N ATOM 1289 CA PHE A 83 -2.464 10.021 -2.351 1.00 0.19 C ATOM 1290 C PHE A 83 -3.740 9.575 -3.046 1.00 0.19 C ATOM 1291 O PHE A 83 -3.833 9.654 -4.266 1.00 0.21 O ATOM 1292 CB PHE A 83 -1.514 8.847 -2.230 1.00 0.18 C ATOM 1293 CG PHE A 83 -0.166 9.267 -1.717 1.00 0.80 C ATOM 1294 CD1 PHE A 83 0.519 10.323 -2.289 1.00 0.81 C ATOM 1295 CD2 PHE A 83 0.429 8.578 -0.668 1.00 1.54 C ATOM 1296 CE1 PHE A 83 1.768 10.688 -1.824 1.00 1.50 C ATOM 1297 CE2 PHE A 83 1.677 8.937 -0.202 1.00 2.25 C ATOM 1298 CZ PHE A 83 2.306 10.097 -0.755 1.00 2.24 C ATOM 0 H PHE A 83 -2.406 10.018 -0.256 1.00 0.19 H new ATOM 0 HA PHE A 83 -2.037 10.807 -2.974 1.00 0.19 H new ATOM 0 HB2 PHE A 83 -1.942 8.102 -1.559 1.00 0.18 H new ATOM 0 HB3 PHE A 83 -1.400 8.371 -3.204 1.00 0.18 H new ATOM 0 HD1 PHE A 83 0.073 10.868 -3.108 1.00 0.81 H new ATOM 0 HD2 PHE A 83 -0.092 7.750 -0.211 1.00 1.54 H new ATOM 0 HE1 PHE A 83 2.318 11.465 -2.334 1.00 1.50 H new ATOM 0 HE2 PHE A 83 2.168 8.355 0.564 1.00 2.25 H new ATOM 0 HZ PHE A 83 3.208 10.491 -0.311 1.00 2.24 H new ATOM 1308 N LEU A 84 -4.704 9.088 -2.293 1.00 0.18 N ATOM 1309 CA LEU A 84 -5.939 8.583 -2.890 1.00 0.19 C ATOM 1310 C LEU A 84 -6.778 9.689 -3.541 1.00 0.22 C ATOM 1311 O LEU A 84 -7.310 9.490 -4.629 1.00 0.26 O ATOM 1312 CB LEU A 84 -6.741 7.786 -1.867 1.00 0.20 C ATOM 1313 CG LEU A 84 -6.262 6.343 -1.717 1.00 0.25 C ATOM 1314 CD1 LEU A 84 -7.174 5.550 -0.812 1.00 0.35 C ATOM 1315 CD2 LEU A 84 -6.170 5.675 -3.072 1.00 0.34 C ATOM 0 H LEU A 84 -4.665 9.028 -1.276 1.00 0.18 H new ATOM 0 HA LEU A 84 -5.657 7.910 -3.700 1.00 0.19 H new ATOM 0 HB2 LEU A 84 -6.680 8.284 -0.900 1.00 0.20 H new ATOM 0 HB3 LEU A 84 -7.791 7.785 -2.160 1.00 0.20 H new ATOM 0 HG LEU A 84 -5.272 6.369 -1.262 1.00 0.25 H new ATOM 0 HD11 LEU A 84 -6.804 4.528 -0.727 1.00 0.35 H new ATOM 0 HD12 LEU A 84 -7.197 6.011 0.176 1.00 0.35 H new ATOM 0 HD13 LEU A 84 -8.181 5.538 -1.230 1.00 0.35 H new ATOM 0 HD21 LEU A 84 -5.827 4.648 -2.949 1.00 0.34 H new ATOM 0 HD22 LEU A 84 -7.152 5.676 -3.545 1.00 0.34 H new ATOM 0 HD23 LEU A 84 -5.464 6.220 -3.699 1.00 0.34 H new ATOM 1327 N PRO A 85 -6.929 10.859 -2.901 1.00 0.22 N ATOM 1328 CA PRO A 85 -7.536 12.022 -3.553 1.00 0.26 C ATOM 1329 C PRO A 85 -6.680 12.526 -4.710 1.00 0.28 C ATOM 1330 O PRO A 85 -7.176 13.163 -5.639 1.00 0.33 O ATOM 1331 CB PRO A 85 -7.601 13.080 -2.451 1.00 0.28 C ATOM 1332 CG PRO A 85 -7.436 12.332 -1.177 1.00 0.30 C ATOM 1333 CD PRO A 85 -6.596 11.130 -1.497 1.00 0.22 C ATOM 0 HA PRO A 85 -8.511 11.783 -3.978 1.00 0.26 H new ATOM 0 HB2 PRO A 85 -6.815 13.825 -2.574 1.00 0.28 H new ATOM 0 HB3 PRO A 85 -8.551 13.613 -2.474 1.00 0.28 H new ATOM 0 HG2 PRO A 85 -6.954 12.953 -0.422 1.00 0.30 H new ATOM 0 HG3 PRO A 85 -8.404 12.033 -0.774 1.00 0.30 H new ATOM 0 HD2 PRO A 85 -5.533 11.334 -1.366 1.00 0.22 H new ATOM 0 HD3 PRO A 85 -6.840 10.284 -0.854 1.00 0.22 H new ATOM 1341 N ARG A 86 -5.388 12.250 -4.626 1.00 0.27 N ATOM 1342 CA ARG A 86 -4.443 12.612 -5.674 1.00 0.31 C ATOM 1343 C ARG A 86 -4.635 11.703 -6.889 1.00 0.35 C ATOM 1344 O ARG A 86 -4.709 12.172 -8.026 1.00 0.48 O ATOM 1345 CB ARG A 86 -3.020 12.508 -5.122 1.00 0.33 C ATOM 1346 CG ARG A 86 -1.919 12.814 -6.121 1.00 0.75 C ATOM 1347 CD ARG A 86 -0.565 12.786 -5.433 1.00 0.72 C ATOM 1348 NE ARG A 86 0.550 12.945 -6.361 1.00 1.43 N ATOM 1349 CZ ARG A 86 1.652 13.641 -6.078 1.00 1.69 C ATOM 1350 NH1 ARG A 86 1.721 14.354 -4.959 1.00 1.44 N ATOM 1351 NH2 ARG A 86 2.674 13.644 -6.925 1.00 2.56 N ATOM 0 H ARG A 86 -4.964 11.770 -3.832 1.00 0.27 H new ATOM 0 HA ARG A 86 -4.619 13.638 -5.996 1.00 0.31 H new ATOM 0 HB2 ARG A 86 -2.923 13.191 -4.278 1.00 0.33 H new ATOM 0 HB3 ARG A 86 -2.869 11.500 -4.736 1.00 0.33 H new ATOM 0 HG2 ARG A 86 -1.939 12.084 -6.930 1.00 0.75 H new ATOM 0 HG3 ARG A 86 -2.087 13.793 -6.570 1.00 0.75 H new ATOM 0 HD2 ARG A 86 -0.526 13.580 -4.688 1.00 0.72 H new ATOM 0 HD3 ARG A 86 -0.454 11.842 -4.899 1.00 0.72 H new ATOM 0 HE ARG A 86 0.483 12.499 -7.276 1.00 1.43 H new ATOM 0 HH11 ARG A 86 0.930 14.370 -4.315 1.00 1.44 H new ATOM 0 HH12 ARG A 86 2.565 14.886 -4.744 1.00 1.44 H new ATOM 0 HH21 ARG A 86 2.618 13.113 -7.794 1.00 2.56 H new ATOM 0 HH22 ARG A 86 3.516 14.177 -6.707 1.00 2.56 H new ATOM 1365 N ASN A 87 -4.729 10.405 -6.630 1.00 0.30 N ATOM 1366 CA ASN A 87 -4.978 9.413 -7.670 1.00 0.37 C ATOM 1367 C ASN A 87 -6.241 8.631 -7.344 1.00 0.34 C ATOM 1368 O ASN A 87 -6.176 7.550 -6.754 1.00 0.35 O ATOM 1369 CB ASN A 87 -3.802 8.440 -7.812 1.00 0.50 C ATOM 1370 CG ASN A 87 -2.545 9.100 -8.334 1.00 0.95 C ATOM 1371 OD1 ASN A 87 -2.333 9.193 -9.544 1.00 1.78 O ATOM 1372 ND2 ASN A 87 -1.690 9.540 -7.425 1.00 1.22 N ATOM 0 H ASN A 87 -4.635 10.010 -5.694 1.00 0.30 H new ATOM 0 HA ASN A 87 -5.100 9.943 -8.614 1.00 0.37 H new ATOM 0 HB2 ASN A 87 -3.592 7.989 -6.842 1.00 0.50 H new ATOM 0 HB3 ASN A 87 -4.087 7.631 -8.485 1.00 0.50 H new ATOM 0 HD21 ASN A 87 -0.815 9.976 -7.717 1.00 1.22 H new ATOM 0 HD22 ASN A 87 -1.906 9.443 -6.433 1.00 1.22 H new ATOM 1379 N PRO A 88 -7.411 9.176 -7.699 1.00 0.38 N ATOM 1380 CA PRO A 88 -8.699 8.558 -7.395 1.00 0.42 C ATOM 1381 C PRO A 88 -8.993 7.370 -8.300 1.00 0.49 C ATOM 1382 O PRO A 88 -9.860 7.436 -9.173 1.00 0.89 O ATOM 1383 CB PRO A 88 -9.717 9.686 -7.643 1.00 0.53 C ATOM 1384 CG PRO A 88 -8.909 10.916 -7.903 1.00 0.51 C ATOM 1385 CD PRO A 88 -7.586 10.439 -8.419 1.00 0.46 C ATOM 0 HA PRO A 88 -8.728 8.163 -6.380 1.00 0.42 H new ATOM 0 HB2 PRO A 88 -10.359 9.453 -8.493 1.00 0.53 H new ATOM 0 HB3 PRO A 88 -10.368 9.822 -6.779 1.00 0.53 H new ATOM 0 HG2 PRO A 88 -9.402 11.560 -8.631 1.00 0.51 H new ATOM 0 HG3 PRO A 88 -8.785 11.501 -6.992 1.00 0.51 H new ATOM 0 HD2 PRO A 88 -7.599 10.294 -9.499 1.00 0.46 H new ATOM 0 HD3 PRO A 88 -6.785 11.146 -8.202 1.00 0.46 H new ATOM 1393 N SER A 89 -8.258 6.286 -8.103 1.00 0.30 N ATOM 1394 CA SER A 89 -8.445 5.094 -8.909 1.00 0.36 C ATOM 1395 C SER A 89 -8.537 3.853 -8.027 1.00 0.34 C ATOM 1396 O SER A 89 -8.589 2.729 -8.525 1.00 0.42 O ATOM 1397 CB SER A 89 -7.293 4.954 -9.912 1.00 0.44 C ATOM 1398 OG SER A 89 -7.514 3.871 -10.800 1.00 1.37 O ATOM 0 H SER A 89 -7.529 6.209 -7.394 1.00 0.30 H new ATOM 0 HA SER A 89 -9.382 5.189 -9.458 1.00 0.36 H new ATOM 0 HB2 SER A 89 -7.188 5.878 -10.481 1.00 0.44 H new ATOM 0 HB3 SER A 89 -6.357 4.802 -9.375 1.00 0.44 H new ATOM 0 HG SER A 89 -7.947 3.136 -10.318 1.00 1.37 H new ATOM 1404 N TRP A 90 -8.581 4.056 -6.714 1.00 0.30 N ATOM 1405 CA TRP A 90 -8.559 2.935 -5.788 1.00 0.28 C ATOM 1406 C TRP A 90 -9.739 3.031 -4.835 1.00 0.32 C ATOM 1407 O TRP A 90 -9.842 2.291 -3.855 1.00 0.33 O ATOM 1408 CB TRP A 90 -7.243 2.914 -5.015 1.00 0.29 C ATOM 1409 CG TRP A 90 -6.043 3.182 -5.879 1.00 0.30 C ATOM 1410 CD1 TRP A 90 -5.247 4.286 -5.836 1.00 0.35 C ATOM 1411 CD2 TRP A 90 -5.515 2.348 -6.920 1.00 0.30 C ATOM 1412 NE1 TRP A 90 -4.251 4.190 -6.768 1.00 0.38 N ATOM 1413 CE2 TRP A 90 -4.390 3.009 -7.449 1.00 0.35 C ATOM 1414 CE3 TRP A 90 -5.875 1.106 -7.449 1.00 0.29 C ATOM 1415 CZ2 TRP A 90 -3.629 2.473 -8.486 1.00 0.39 C ATOM 1416 CZ3 TRP A 90 -5.118 0.575 -8.477 1.00 0.34 C ATOM 1417 CH2 TRP A 90 -4.005 1.256 -8.983 1.00 0.38 C ATOM 0 H TRP A 90 -8.631 4.975 -6.274 1.00 0.30 H new ATOM 0 HA TRP A 90 -8.639 2.005 -6.351 1.00 0.28 H new ATOM 0 HB2 TRP A 90 -7.284 3.659 -4.221 1.00 0.29 H new ATOM 0 HB3 TRP A 90 -7.127 1.942 -4.535 1.00 0.29 H new ATOM 0 HD1 TRP A 90 -5.383 5.119 -5.162 1.00 0.35 H new ATOM 0 HE1 TRP A 90 -3.522 4.885 -6.930 1.00 0.38 H new ATOM 0 HE3 TRP A 90 -6.729 0.570 -7.062 1.00 0.29 H new ATOM 0 HZ2 TRP A 90 -2.774 3.000 -8.883 1.00 0.39 H new ATOM 0 HZ3 TRP A 90 -5.390 -0.382 -8.897 1.00 0.34 H new ATOM 0 HH2 TRP A 90 -3.431 0.811 -9.783 1.00 0.38 H new ATOM 1428 N LYS A 91 -10.634 3.951 -5.153 1.00 0.37 N ATOM 1429 CA LYS A 91 -11.861 4.134 -4.399 1.00 0.43 C ATOM 1430 C LYS A 91 -12.765 2.896 -4.490 1.00 0.41 C ATOM 1431 O LYS A 91 -13.343 2.500 -3.487 1.00 0.42 O ATOM 1432 CB LYS A 91 -12.597 5.383 -4.885 1.00 0.55 C ATOM 1433 CG LYS A 91 -11.807 6.665 -4.672 1.00 1.20 C ATOM 1434 CD LYS A 91 -12.454 7.848 -5.374 1.00 1.38 C ATOM 1435 CE LYS A 91 -13.857 8.124 -4.857 1.00 1.83 C ATOM 1436 NZ LYS A 91 -14.505 9.239 -5.596 1.00 2.61 N ATOM 0 H LYS A 91 -10.530 4.591 -5.940 1.00 0.37 H new ATOM 0 HA LYS A 91 -11.598 4.269 -3.350 1.00 0.43 H new ATOM 0 HB2 LYS A 91 -12.822 5.275 -5.946 1.00 0.55 H new ATOM 0 HB3 LYS A 91 -13.551 5.461 -4.363 1.00 0.55 H new ATOM 0 HG2 LYS A 91 -11.731 6.872 -3.605 1.00 1.20 H new ATOM 0 HG3 LYS A 91 -10.791 6.532 -5.044 1.00 1.20 H new ATOM 0 HD2 LYS A 91 -11.836 8.735 -5.233 1.00 1.38 H new ATOM 0 HD3 LYS A 91 -12.495 7.655 -6.446 1.00 1.38 H new ATOM 0 HE2 LYS A 91 -14.464 7.223 -4.952 1.00 1.83 H new ATOM 0 HE3 LYS A 91 -13.812 8.368 -3.796 1.00 1.83 H new ATOM 0 HZ1 LYS A 91 -15.460 9.399 -5.216 1.00 2.61 H new ATOM 0 HZ2 LYS A 91 -13.939 10.104 -5.485 1.00 2.61 H new ATOM 0 HZ3 LYS A 91 -14.570 8.995 -6.605 1.00 2.61 H new ATOM 1450 N PRO A 92 -12.908 2.255 -5.684 1.00 0.41 N ATOM 1451 CA PRO A 92 -13.683 1.008 -5.819 1.00 0.42 C ATOM 1452 C PRO A 92 -13.126 -0.142 -4.987 1.00 0.38 C ATOM 1453 O PRO A 92 -13.743 -1.203 -4.882 1.00 0.48 O ATOM 1454 CB PRO A 92 -13.588 0.670 -7.309 1.00 0.46 C ATOM 1455 CG PRO A 92 -13.255 1.957 -7.970 1.00 0.69 C ATOM 1456 CD PRO A 92 -12.395 2.701 -6.995 1.00 0.43 C ATOM 0 HA PRO A 92 -14.703 1.146 -5.459 1.00 0.42 H new ATOM 0 HB2 PRO A 92 -12.820 -0.081 -7.496 1.00 0.46 H new ATOM 0 HB3 PRO A 92 -14.528 0.265 -7.683 1.00 0.46 H new ATOM 0 HG2 PRO A 92 -12.728 1.790 -8.909 1.00 0.69 H new ATOM 0 HG3 PRO A 92 -14.157 2.521 -8.206 1.00 0.69 H new ATOM 0 HD2 PRO A 92 -11.340 2.456 -7.119 1.00 0.43 H new ATOM 0 HD3 PRO A 92 -12.488 3.780 -7.118 1.00 0.43 H new ATOM 1464 N LEU A 93 -11.962 0.064 -4.405 1.00 0.30 N ATOM 1465 CA LEU A 93 -11.346 -0.944 -3.568 1.00 0.26 C ATOM 1466 C LEU A 93 -11.629 -0.641 -2.112 1.00 0.22 C ATOM 1467 O LEU A 93 -12.243 -1.437 -1.409 1.00 0.21 O ATOM 1468 CB LEU A 93 -9.844 -0.979 -3.820 1.00 0.25 C ATOM 1469 CG LEU A 93 -9.461 -1.020 -5.292 1.00 0.25 C ATOM 1470 CD1 LEU A 93 -7.956 -0.909 -5.450 1.00 0.26 C ATOM 1471 CD2 LEU A 93 -9.977 -2.295 -5.941 1.00 0.26 C ATOM 0 H LEU A 93 -11.422 0.924 -4.497 1.00 0.30 H new ATOM 0 HA LEU A 93 -11.764 -1.921 -3.812 1.00 0.26 H new ATOM 0 HB2 LEU A 93 -9.389 -0.101 -3.362 1.00 0.25 H new ATOM 0 HB3 LEU A 93 -9.423 -1.852 -3.322 1.00 0.25 H new ATOM 0 HG LEU A 93 -9.923 -0.170 -5.795 1.00 0.25 H new ATOM 0 HD11 LEU A 93 -7.698 -0.940 -6.509 1.00 0.26 H new ATOM 0 HD12 LEU A 93 -7.613 0.032 -5.020 1.00 0.26 H new ATOM 0 HD13 LEU A 93 -7.474 -1.740 -4.935 1.00 0.26 H new ATOM 0 HD21 LEU A 93 -9.694 -2.308 -6.994 1.00 0.26 H new ATOM 0 HD22 LEU A 93 -9.544 -3.160 -5.438 1.00 0.26 H new ATOM 0 HD23 LEU A 93 -11.063 -2.332 -5.857 1.00 0.26 H new ATOM 1483 N ILE A 94 -11.199 0.524 -1.663 1.00 0.27 N ATOM 1484 CA ILE A 94 -11.417 0.909 -0.285 1.00 0.22 C ATOM 1485 C ILE A 94 -12.730 1.671 -0.160 1.00 0.27 C ATOM 1486 O ILE A 94 -13.641 1.484 -0.963 1.00 0.36 O ATOM 1487 CB ILE A 94 -10.249 1.760 0.274 1.00 0.25 C ATOM 1488 CG1 ILE A 94 -10.275 3.194 -0.245 1.00 0.39 C ATOM 1489 CG2 ILE A 94 -8.918 1.127 -0.082 1.00 0.27 C ATOM 1490 CD1 ILE A 94 -9.638 4.157 0.726 1.00 0.75 C ATOM 0 H ILE A 94 -10.702 1.213 -2.228 1.00 0.27 H new ATOM 0 HA ILE A 94 -11.466 -0.004 0.308 1.00 0.22 H new ATOM 0 HB ILE A 94 -10.373 1.791 1.357 1.00 0.25 H new ATOM 0 HG12 ILE A 94 -9.753 3.244 -1.200 1.00 0.39 H new ATOM 0 HG13 ILE A 94 -11.306 3.494 -0.430 1.00 0.39 H new ATOM 0 HG21 ILE A 94 -8.107 1.736 0.317 1.00 0.27 H new ATOM 0 HG22 ILE A 94 -8.865 0.126 0.346 1.00 0.27 H new ATOM 0 HG23 ILE A 94 -8.824 1.063 -1.166 1.00 0.27 H new ATOM 0 HD11 ILE A 94 -9.678 5.166 0.317 1.00 0.75 H new ATOM 0 HD12 ILE A 94 -10.176 4.128 1.673 1.00 0.75 H new ATOM 0 HD13 ILE A 94 -8.599 3.873 0.891 1.00 0.75 H new ATOM 1502 N HIS A 95 -12.846 2.494 0.865 1.00 0.31 N ATOM 1503 CA HIS A 95 -13.989 3.372 0.984 1.00 0.43 C ATOM 1504 C HIS A 95 -13.815 4.581 0.054 1.00 0.39 C ATOM 1505 O HIS A 95 -14.527 4.689 -0.942 1.00 0.55 O ATOM 1506 CB HIS A 95 -14.210 3.755 2.450 1.00 0.64 C ATOM 1507 CG HIS A 95 -14.793 2.617 3.247 1.00 1.05 C ATOM 1508 ND1 HIS A 95 -14.920 2.617 4.625 1.00 2.01 N ATOM 1509 CD2 HIS A 95 -15.282 1.421 2.833 1.00 1.22 C ATOM 1510 CE1 HIS A 95 -15.461 1.473 5.013 1.00 2.24 C ATOM 1511 NE2 HIS A 95 -15.689 0.736 3.948 1.00 1.70 N ATOM 0 H HIS A 95 -12.166 2.571 1.622 1.00 0.31 H new ATOM 0 HA HIS A 95 -14.895 2.858 0.663 1.00 0.43 H new ATOM 0 HB2 HIS A 95 -13.262 4.059 2.892 1.00 0.64 H new ATOM 0 HB3 HIS A 95 -14.877 4.615 2.504 1.00 0.64 H new ATOM 0 HD2 HIS A 95 -15.340 1.073 1.812 1.00 1.22 H new ATOM 0 HE1 HIS A 95 -15.679 1.192 6.033 1.00 2.24 H new ATOM 0 HE2 HIS A 95 -16.103 -0.196 3.951 1.00 1.70 H new ATOM 1520 N SER A 96 -12.864 5.475 0.354 1.00 0.41 N ATOM 1521 CA SER A 96 -12.463 6.521 -0.600 1.00 0.49 C ATOM 1522 C SER A 96 -11.097 7.095 -0.232 1.00 0.67 C ATOM 1523 O SER A 96 -10.173 7.095 -1.041 1.00 1.53 O ATOM 1524 CB SER A 96 -13.482 7.666 -0.644 1.00 0.51 C ATOM 1525 OG SER A 96 -14.771 7.224 -1.031 1.00 1.43 O ATOM 0 H SER A 96 -12.361 5.497 1.241 1.00 0.41 H new ATOM 0 HA SER A 96 -12.415 6.051 -1.582 1.00 0.49 H new ATOM 0 HB2 SER A 96 -13.541 8.135 0.338 1.00 0.51 H new ATOM 0 HB3 SER A 96 -13.137 8.429 -1.342 1.00 0.51 H new ATOM 0 HG SER A 96 -14.709 6.319 -1.401 1.00 1.43 H new ATOM 1531 N GLU A 97 -10.986 7.577 0.997 1.00 0.58 N ATOM 1532 CA GLU A 97 -9.789 8.224 1.480 1.00 0.52 C ATOM 1533 C GLU A 97 -9.594 7.795 2.944 1.00 0.61 C ATOM 1534 O GLU A 97 -10.098 6.739 3.332 1.00 0.83 O ATOM 1535 CB GLU A 97 -9.968 9.739 1.306 1.00 0.47 C ATOM 1536 CG GLU A 97 -8.789 10.597 1.730 1.00 1.09 C ATOM 1537 CD GLU A 97 -9.237 11.906 2.338 1.00 1.52 C ATOM 1538 OE1 GLU A 97 -9.538 11.940 3.549 1.00 1.79 O ATOM 1539 OE2 GLU A 97 -9.259 12.914 1.605 1.00 1.89 O ATOM 0 H GLU A 97 -11.734 7.526 1.688 1.00 0.58 H new ATOM 0 HA GLU A 97 -8.893 7.940 0.928 1.00 0.52 H new ATOM 0 HB2 GLU A 97 -10.182 9.942 0.257 1.00 0.47 H new ATOM 0 HB3 GLU A 97 -10.843 10.050 1.876 1.00 0.47 H new ATOM 0 HG2 GLU A 97 -8.182 10.050 2.452 1.00 1.09 H new ATOM 0 HG3 GLU A 97 -8.155 10.796 0.866 1.00 1.09 H new