USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 474 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 35 TYR OH : rot 60:sc= 0.359 USER MOD Set 1.2: A 36 GLN :FLIP amide:sc= -0.752 F(o=-2.1,f=-0.39) USER MOD Single : A 8 GLN : amide:sc= -1.32 X(o=-1.3,f=-0.93!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 144:sc= 1.09 (180deg=0.32) USER MOD Single : A 18 TYR OH : rot 180:sc= -2.56 USER MOD Single : A 20 THR OG1 : rot -30:sc= -2.45! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.0294 F(o=-0.94,f=-0.029) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.145 USER MOD Single : A 37 GLN : amide:sc= -0.0758 K(o=-0.076,f=-0.67) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= 1.75 (180deg=0.955) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.0085) USER MOD Single : A 49 MET CE :methyl -165:sc= -2.95! (180deg=-3.67!) USER MOD Single : A 50 TYR OH : rot 28:sc= 0.597 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 171:sc= -0.643 (180deg=-0.845) USER MOD Single : A 56 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.28) USER MOD Single : A 57 THR OG1 : rot -88:sc= 1.24 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.285 F(o=-0.85,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.605 -3.162 -0.846 1.00 0.00 N ATOM 54 CA LEU A 4 -12.048 -4.076 0.146 1.00 0.00 C ATOM 55 C LEU A 4 -12.981 -4.214 1.347 1.00 0.00 C ATOM 56 O LEU A 4 -13.716 -5.195 1.464 1.00 0.00 O ATOM 57 CB LEU A 4 -10.667 -3.594 0.606 1.00 0.00 C ATOM 58 CG LEU A 4 -10.456 -2.075 0.581 1.00 0.00 C ATOM 59 CD1 LEU A 4 -10.034 -1.567 1.953 1.00 0.00 C ATOM 60 CD2 LEU A 4 -9.421 -1.695 -0.468 1.00 0.00 C ATOM 0 HA LEU A 4 -11.942 -5.055 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.497 -3.950 1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.910 -4.059 -0.026 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.403 -1.605 0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.890 -0.487 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.809 -1.803 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.101 -2.047 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.285 -0.613 -0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.473 -2.179 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.763 -2.020 -1.451 1.00 0.00 H new ATOM 72 N ASP A 5 -12.944 -3.225 2.235 1.00 0.00 N ATOM 73 CA ASP A 5 -13.782 -3.229 3.430 1.00 0.00 C ATOM 74 C ASP A 5 -13.450 -2.031 4.315 1.00 0.00 C ATOM 75 O ASP A 5 -12.523 -1.276 4.024 1.00 0.00 O ATOM 76 CB ASP A 5 -13.589 -4.532 4.214 1.00 0.00 C ATOM 77 CG ASP A 5 -14.845 -5.379 4.244 1.00 0.00 C ATOM 78 OD1 ASP A 5 -15.643 -5.294 3.288 1.00 0.00 O ATOM 79 OD2 ASP A 5 -15.032 -6.128 5.227 1.00 0.00 O ATOM 0 H ASP A 5 -12.340 -2.407 2.149 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.825 -3.158 3.120 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.778 -5.106 3.766 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.288 -4.297 5.235 1.00 0.00 H new ATOM 84 N PRO A 6 -14.203 -1.836 5.410 1.00 0.00 N ATOM 85 CA PRO A 6 -13.979 -0.721 6.331 1.00 0.00 C ATOM 86 C PRO A 6 -12.859 -1.002 7.329 1.00 0.00 C ATOM 87 O PRO A 6 -13.014 -0.769 8.528 1.00 0.00 O ATOM 88 CB PRO A 6 -15.320 -0.606 7.050 1.00 0.00 C ATOM 89 CG PRO A 6 -15.849 -2.000 7.081 1.00 0.00 C ATOM 90 CD PRO A 6 -15.335 -2.682 5.837 1.00 0.00 C ATOM 0 HA PRO A 6 -13.668 0.187 5.814 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.197 -0.206 8.056 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.998 0.064 6.521 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.513 -2.522 7.977 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.939 -2.001 7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -15.015 -3.703 6.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.104 -2.740 5.066 1.00 0.00 H new ATOM 98 N VAL A 7 -11.732 -1.498 6.827 1.00 0.00 N ATOM 99 CA VAL A 7 -10.584 -1.806 7.673 1.00 0.00 C ATOM 100 C VAL A 7 -9.323 -1.999 6.840 1.00 0.00 C ATOM 101 O VAL A 7 -8.250 -1.519 7.204 1.00 0.00 O ATOM 102 CB VAL A 7 -10.821 -3.072 8.524 1.00 0.00 C ATOM 103 CG1 VAL A 7 -11.636 -2.742 9.764 1.00 0.00 C ATOM 104 CG2 VAL A 7 -11.500 -4.161 7.701 1.00 0.00 C ATOM 0 H VAL A 7 -11.589 -1.695 5.837 1.00 0.00 H new ATOM 0 HA VAL A 7 -10.453 -0.954 8.340 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.851 -3.450 8.847 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.791 -3.648 10.349 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.101 -2.008 10.367 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.601 -2.332 9.467 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.656 -5.043 8.323 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.462 -3.797 7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.868 -4.423 6.852 1.00 0.00 H new ATOM 114 N GLN A 8 -9.454 -2.705 5.722 1.00 0.00 N ATOM 115 CA GLN A 8 -8.319 -2.956 4.844 1.00 0.00 C ATOM 116 C GLN A 8 -7.704 -1.644 4.366 1.00 0.00 C ATOM 117 O GLN A 8 -6.505 -1.570 4.098 1.00 0.00 O ATOM 118 CB GLN A 8 -8.752 -3.803 3.645 1.00 0.00 C ATOM 119 CG GLN A 8 -8.206 -5.220 3.677 1.00 0.00 C ATOM 120 CD GLN A 8 -8.091 -5.832 2.294 1.00 0.00 C ATOM 121 OE1 GLN A 8 -6.991 -6.095 1.809 1.00 0.00 O ATOM 122 NE2 GLN A 8 -9.230 -6.063 1.653 1.00 0.00 N ATOM 0 H GLN A 8 -10.333 -3.112 5.404 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.565 -3.504 5.409 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -9.841 -3.842 3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.422 -3.315 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.225 -5.217 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.856 -5.842 4.293 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -10.120 -5.829 2.094 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.216 -6.475 0.720 1.00 0.00 H new ATOM 131 N LYS A 9 -8.529 -0.609 4.266 1.00 0.00 N ATOM 132 CA LYS A 9 -8.057 0.697 3.826 1.00 0.00 C ATOM 133 C LYS A 9 -7.144 1.330 4.874 1.00 0.00 C ATOM 134 O LYS A 9 -6.420 2.282 4.583 1.00 0.00 O ATOM 135 CB LYS A 9 -9.242 1.622 3.540 1.00 0.00 C ATOM 136 CG LYS A 9 -10.178 1.797 4.725 1.00 0.00 C ATOM 137 CD LYS A 9 -9.883 3.079 5.485 1.00 0.00 C ATOM 138 CE LYS A 9 -10.647 4.258 4.906 1.00 0.00 C ATOM 139 NZ LYS A 9 -10.897 5.314 5.926 1.00 0.00 N ATOM 0 H LYS A 9 -9.525 -0.649 4.483 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.484 0.557 2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.865 2.599 3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.807 1.224 2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.210 1.810 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.079 0.944 5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.150 2.951 6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.813 3.285 5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.084 4.682 4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.598 3.911 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.420 6.100 5.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.456 4.916 6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.989 5.664 6.293 1.00 0.00 H new ATOM 153 N LEU A 10 -7.184 0.800 6.095 1.00 0.00 N ATOM 154 CA LEU A 10 -6.360 1.321 7.179 1.00 0.00 C ATOM 155 C LEU A 10 -4.925 0.813 7.058 1.00 0.00 C ATOM 156 O LEU A 10 -3.977 1.540 7.353 1.00 0.00 O ATOM 157 CB LEU A 10 -6.991 0.954 8.539 1.00 0.00 C ATOM 158 CG LEU A 10 -6.099 0.233 9.566 1.00 0.00 C ATOM 159 CD1 LEU A 10 -5.707 -1.155 9.075 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.863 1.063 9.890 1.00 0.00 C ATOM 0 H LEU A 10 -7.777 0.012 6.356 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.320 2.408 7.111 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.358 1.872 8.998 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.860 0.324 8.348 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.676 0.113 10.483 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.077 -1.640 9.821 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.605 -1.751 8.915 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.158 -1.068 8.138 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.249 0.532 10.618 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.286 1.228 8.980 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.168 2.024 10.305 1.00 0.00 H new ATOM 172 N PHE A 11 -4.770 -0.429 6.620 1.00 0.00 N ATOM 173 CA PHE A 11 -3.445 -1.009 6.462 1.00 0.00 C ATOM 174 C PHE A 11 -2.789 -0.472 5.200 1.00 0.00 C ATOM 175 O PHE A 11 -1.596 -0.176 5.185 1.00 0.00 O ATOM 176 CB PHE A 11 -3.528 -2.543 6.428 1.00 0.00 C ATOM 177 CG PHE A 11 -3.622 -3.132 5.047 1.00 0.00 C ATOM 178 CD1 PHE A 11 -2.509 -3.197 4.220 1.00 0.00 C ATOM 179 CD2 PHE A 11 -4.827 -3.621 4.577 1.00 0.00 C ATOM 180 CE1 PHE A 11 -2.602 -3.739 2.953 1.00 0.00 C ATOM 181 CE2 PHE A 11 -4.926 -4.163 3.312 1.00 0.00 C ATOM 182 CZ PHE A 11 -3.812 -4.223 2.498 1.00 0.00 C ATOM 0 H PHE A 11 -5.540 -1.050 6.370 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.832 -0.726 7.317 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.649 -2.953 6.925 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.397 -2.860 7.005 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.560 -2.820 4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.702 -3.578 5.208 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.729 -3.784 2.319 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.874 -4.540 2.959 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.887 -4.648 1.508 1.00 0.00 H new ATOM 192 N VAL A 12 -3.583 -0.347 4.147 1.00 0.00 N ATOM 193 CA VAL A 12 -3.088 0.159 2.880 1.00 0.00 C ATOM 194 C VAL A 12 -2.695 1.629 2.993 1.00 0.00 C ATOM 195 O VAL A 12 -1.930 2.138 2.173 1.00 0.00 O ATOM 196 CB VAL A 12 -4.136 -0.014 1.759 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.296 0.952 1.943 1.00 0.00 C ATOM 198 CG2 VAL A 12 -3.493 0.165 0.393 1.00 0.00 C ATOM 0 H VAL A 12 -4.574 -0.590 4.147 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.204 -0.424 2.623 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.533 -1.027 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.019 0.809 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.777 0.764 2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.924 1.976 1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.247 0.039 -0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.062 1.164 0.322 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.708 -0.579 0.260 1.00 0.00 H new ATOM 208 N ASP A 13 -3.219 2.311 4.012 1.00 0.00 N ATOM 209 CA ASP A 13 -2.908 3.719 4.210 1.00 0.00 C ATOM 210 C ASP A 13 -1.886 3.918 5.327 1.00 0.00 C ATOM 211 O ASP A 13 -1.617 5.046 5.736 1.00 0.00 O ATOM 212 CB ASP A 13 -4.181 4.513 4.514 1.00 0.00 C ATOM 213 CG ASP A 13 -4.937 4.895 3.258 1.00 0.00 C ATOM 214 OD1 ASP A 13 -4.845 4.150 2.259 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.621 5.940 3.271 1.00 0.00 O ATOM 0 H ASP A 13 -3.854 1.913 4.704 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.469 4.090 3.284 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.830 3.921 5.159 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.920 5.416 5.066 1.00 0.00 H new ATOM 220 N LYS A 14 -1.285 2.824 5.786 1.00 0.00 N ATOM 221 CA LYS A 14 -0.260 2.890 6.809 1.00 0.00 C ATOM 222 C LYS A 14 1.002 2.293 6.226 1.00 0.00 C ATOM 223 O LYS A 14 2.116 2.630 6.626 1.00 0.00 O ATOM 224 CB LYS A 14 -0.690 2.147 8.080 1.00 0.00 C ATOM 225 CG LYS A 14 -0.604 0.632 7.974 1.00 0.00 C ATOM 226 CD LYS A 14 0.505 0.067 8.848 1.00 0.00 C ATOM 227 CE LYS A 14 1.805 -0.086 8.074 1.00 0.00 C ATOM 228 NZ LYS A 14 2.807 0.944 8.463 1.00 0.00 N ATOM 0 H LYS A 14 -1.495 1.880 5.461 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.088 3.926 7.103 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.066 2.478 8.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.716 2.426 8.321 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.557 0.192 8.267 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.428 0.350 6.936 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.665 0.724 9.703 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.200 -0.902 9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.218 -1.079 8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.603 -0.010 7.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.759 0.526 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.765 1.739 7.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.598 1.287 9.422 1.00 0.00 H new ATOM 242 N ILE A 15 0.803 1.424 5.239 1.00 0.00 N ATOM 243 CA ILE A 15 1.893 0.799 4.550 1.00 0.00 C ATOM 244 C ILE A 15 2.429 1.753 3.494 1.00 0.00 C ATOM 245 O ILE A 15 3.626 1.948 3.365 1.00 0.00 O ATOM 246 CB ILE A 15 1.457 -0.527 3.896 1.00 0.00 C ATOM 247 CG1 ILE A 15 0.360 -0.290 2.864 1.00 0.00 C ATOM 248 CG2 ILE A 15 0.986 -1.509 4.957 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.035 -1.555 2.144 1.00 0.00 C ATOM 0 H ILE A 15 -0.120 1.144 4.906 1.00 0.00 H new ATOM 0 HA ILE A 15 2.676 0.569 5.273 1.00 0.00 H new ATOM 0 HB ILE A 15 2.318 -0.954 3.382 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.515 0.132 3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.702 0.447 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.681 -2.441 4.481 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.799 -1.708 5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.140 -1.084 5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.819 -1.332 1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.832 -1.964 1.625 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.404 -2.284 2.865 1.00 0.00 H new ATOM 261 N ARG A 16 1.541 2.396 2.757 1.00 0.00 N ATOM 262 CA ARG A 16 1.990 3.348 1.759 1.00 0.00 C ATOM 263 C ARG A 16 2.846 4.408 2.434 1.00 0.00 C ATOM 264 O ARG A 16 3.899 4.789 1.934 1.00 0.00 O ATOM 265 CB ARG A 16 0.792 3.992 1.047 1.00 0.00 C ATOM 266 CG ARG A 16 0.120 5.099 1.848 1.00 0.00 C ATOM 267 CD ARG A 16 -1.154 5.582 1.172 1.00 0.00 C ATOM 268 NE ARG A 16 -1.318 7.029 1.282 1.00 0.00 N ATOM 269 CZ ARG A 16 -1.627 7.656 2.415 1.00 0.00 C ATOM 270 NH1 ARG A 16 -1.806 6.966 3.536 1.00 0.00 N ATOM 271 NH2 ARG A 16 -1.756 8.975 2.429 1.00 0.00 N ATOM 0 H ARG A 16 0.530 2.281 2.827 1.00 0.00 H new ATOM 0 HA ARG A 16 2.584 2.829 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.125 4.399 0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.056 3.220 0.825 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.113 4.735 2.849 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.810 5.935 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.136 5.298 0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.014 5.085 1.621 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.188 7.592 0.442 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.707 5.951 3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.043 7.451 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.619 9.510 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.993 9.455 3.297 1.00 0.00 H new ATOM 285 N GLU A 17 2.380 4.853 3.593 1.00 0.00 N ATOM 286 CA GLU A 17 3.063 5.864 4.383 1.00 0.00 C ATOM 287 C GLU A 17 4.539 5.538 4.573 1.00 0.00 C ATOM 288 O GLU A 17 5.397 6.405 4.418 1.00 0.00 O ATOM 289 CB GLU A 17 2.367 5.979 5.745 1.00 0.00 C ATOM 290 CG GLU A 17 3.315 6.030 6.936 1.00 0.00 C ATOM 291 CD GLU A 17 2.624 6.462 8.215 1.00 0.00 C ATOM 292 OE1 GLU A 17 1.992 5.603 8.867 1.00 0.00 O ATOM 293 OE2 GLU A 17 2.714 7.657 8.565 1.00 0.00 O ATOM 0 H GLU A 17 1.512 4.520 4.013 1.00 0.00 H new ATOM 0 HA GLU A 17 3.012 6.813 3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.750 6.878 5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.694 5.130 5.868 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.761 5.046 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.130 6.720 6.717 1.00 0.00 H new ATOM 300 N TYR A 18 4.828 4.297 4.936 1.00 0.00 N ATOM 301 CA TYR A 18 6.213 3.892 5.172 1.00 0.00 C ATOM 302 C TYR A 18 7.090 4.193 3.961 1.00 0.00 C ATOM 303 O TYR A 18 8.288 4.443 4.100 1.00 0.00 O ATOM 304 CB TYR A 18 6.303 2.405 5.570 1.00 0.00 C ATOM 305 CG TYR A 18 5.805 1.433 4.522 1.00 0.00 C ATOM 306 CD1 TYR A 18 6.210 1.528 3.197 1.00 0.00 C ATOM 307 CD2 TYR A 18 4.901 0.432 4.853 1.00 0.00 C ATOM 308 CE1 TYR A 18 5.743 0.662 2.240 1.00 0.00 C ATOM 309 CE2 TYR A 18 4.433 -0.442 3.902 1.00 0.00 C ATOM 310 CZ TYR A 18 4.855 -0.329 2.595 1.00 0.00 C ATOM 311 OH TYR A 18 4.384 -1.204 1.644 1.00 0.00 O ATOM 0 H TYR A 18 4.136 3.560 5.073 1.00 0.00 H new ATOM 0 HA TYR A 18 6.590 4.480 6.009 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.342 2.168 5.800 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.731 2.254 6.486 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.909 2.301 2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.561 0.339 5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.070 0.757 1.215 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.734 -1.218 4.179 1.00 0.00 H new ATOM 0 HH TYR A 18 3.768 -1.841 2.062 1.00 0.00 H new ATOM 321 N ARG A 19 6.490 4.178 2.773 1.00 0.00 N ATOM 322 CA ARG A 19 7.225 4.461 1.545 1.00 0.00 C ATOM 323 C ARG A 19 7.095 5.938 1.197 1.00 0.00 C ATOM 324 O ARG A 19 7.892 6.490 0.439 1.00 0.00 O ATOM 325 CB ARG A 19 6.705 3.580 0.397 1.00 0.00 C ATOM 326 CG ARG A 19 5.767 4.294 -0.569 1.00 0.00 C ATOM 327 CD ARG A 19 5.161 3.331 -1.576 1.00 0.00 C ATOM 328 NE ARG A 19 4.965 3.959 -2.880 1.00 0.00 N ATOM 329 CZ ARG A 19 4.789 3.280 -4.011 1.00 0.00 C ATOM 330 NH1 ARG A 19 4.783 1.953 -4.004 1.00 0.00 N ATOM 331 NH2 ARG A 19 4.617 3.930 -5.155 1.00 0.00 N ATOM 0 H ARG A 19 5.500 3.974 2.636 1.00 0.00 H new ATOM 0 HA ARG A 19 8.279 4.230 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.557 3.193 -0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.185 2.721 0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.971 4.784 -0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.313 5.076 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.811 2.463 -1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.204 2.967 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 19 4.963 4.978 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.914 1.447 -3.128 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.648 1.439 -4.875 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.620 4.950 -5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.482 3.410 -6.022 1.00 0.00 H new ATOM 345 N THR A 20 6.075 6.561 1.768 1.00 0.00 N ATOM 346 CA THR A 20 5.801 7.967 1.548 1.00 0.00 C ATOM 347 C THR A 20 6.631 8.825 2.495 1.00 0.00 C ATOM 348 O THR A 20 6.977 9.963 2.177 1.00 0.00 O ATOM 349 CB THR A 20 4.308 8.224 1.757 1.00 0.00 C ATOM 350 OG1 THR A 20 4.000 8.322 3.135 1.00 0.00 O ATOM 351 CG2 THR A 20 3.435 7.140 1.153 1.00 0.00 C ATOM 0 H THR A 20 5.415 6.103 2.397 1.00 0.00 H new ATOM 0 HA THR A 20 6.073 8.235 0.527 1.00 0.00 H new ATOM 0 HB THR A 20 4.096 9.165 1.249 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.617 7.760 3.649 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.386 7.376 1.332 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.616 7.083 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.675 6.181 1.613 1.00 0.00 H new ATOM 359 N LYS A 21 6.962 8.265 3.658 1.00 0.00 N ATOM 360 CA LYS A 21 7.768 8.975 4.641 1.00 0.00 C ATOM 361 C LYS A 21 9.243 8.919 4.257 1.00 0.00 C ATOM 362 O LYS A 21 10.022 9.803 4.611 1.00 0.00 O ATOM 363 CB LYS A 21 7.564 8.371 6.030 1.00 0.00 C ATOM 364 CG LYS A 21 8.241 9.157 7.141 1.00 0.00 C ATOM 365 CD LYS A 21 7.540 10.482 7.393 1.00 0.00 C ATOM 366 CE LYS A 21 6.198 10.280 8.079 1.00 0.00 C ATOM 367 NZ LYS A 21 6.289 10.490 9.550 1.00 0.00 N ATOM 0 H LYS A 21 6.684 7.325 3.939 1.00 0.00 H new ATOM 0 HA LYS A 21 7.450 10.018 4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.496 8.311 6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.947 7.350 6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.244 8.566 8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.282 9.340 6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.174 11.118 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.392 11.002 6.447 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.468 10.971 7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.836 9.272 7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.354 10.343 9.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.967 9.814 9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.610 11.460 9.743 1.00 0.00 H new ATOM 381 N ARG A 22 9.615 7.873 3.524 1.00 0.00 N ATOM 382 CA ARG A 22 10.991 7.696 3.082 1.00 0.00 C ATOM 383 C ARG A 22 11.246 8.475 1.794 1.00 0.00 C ATOM 384 O ARG A 22 12.263 9.155 1.657 1.00 0.00 O ATOM 385 CB ARG A 22 11.290 6.208 2.866 1.00 0.00 C ATOM 386 CG ARG A 22 10.599 5.613 1.650 1.00 0.00 C ATOM 387 CD ARG A 22 10.877 4.124 1.524 1.00 0.00 C ATOM 388 NE ARG A 22 12.306 3.825 1.601 1.00 0.00 N ATOM 389 CZ ARG A 22 12.798 2.608 1.817 1.00 0.00 C ATOM 390 NH1 ARG A 22 11.981 1.573 1.979 1.00 0.00 N ATOM 391 NH2 ARG A 22 14.109 2.423 1.873 1.00 0.00 N ATOM 0 H ARG A 22 8.979 7.134 3.224 1.00 0.00 H new ATOM 0 HA ARG A 22 11.654 8.081 3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 22 12.367 6.075 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.985 5.653 3.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.524 5.778 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.939 6.125 0.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.352 3.589 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.481 3.760 0.576 1.00 0.00 H new ATOM 0 HE ARG A 22 12.965 4.595 1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.971 1.709 1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.364 0.642 2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 22 14.741 3.214 1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.486 1.490 2.039 1.00 0.00 H new ATOM 405 N GLN A 23 10.310 8.370 0.851 1.00 0.00 N ATOM 406 CA GLN A 23 10.425 9.063 -0.429 1.00 0.00 C ATOM 407 C GLN A 23 11.797 8.835 -1.059 1.00 0.00 C ATOM 408 O GLN A 23 12.522 9.784 -1.361 1.00 0.00 O ATOM 409 CB GLN A 23 10.167 10.562 -0.242 1.00 0.00 C ATOM 410 CG GLN A 23 9.189 11.139 -1.252 1.00 0.00 C ATOM 411 CD GLN A 23 7.743 10.928 -0.849 1.00 0.00 C ATOM 412 OE1 GLN A 23 7.215 9.743 -1.134 1.00 0.00 O flip ATOM 413 NE2 GLN A 23 7.106 11.820 -0.288 1.00 0.00 N flip ATOM 0 H GLN A 23 9.463 7.810 0.951 1.00 0.00 H new ATOM 0 HA GLN A 23 9.674 8.655 -1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.783 10.734 0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.113 11.098 -0.317 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.378 12.206 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.362 10.678 -2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.551 12.716 -0.088 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.133 11.663 -0.023 1.00 0.00 H new ATOM 422 N THR A 24 12.148 7.568 -1.257 1.00 0.00 N ATOM 423 CA THR A 24 13.431 7.212 -1.852 1.00 0.00 C ATOM 424 C THR A 24 13.578 7.829 -3.240 1.00 0.00 C ATOM 425 O THR A 24 14.685 8.152 -3.671 1.00 0.00 O ATOM 426 CB THR A 24 13.571 5.692 -1.941 1.00 0.00 C ATOM 427 OG1 THR A 24 14.806 5.336 -2.537 1.00 0.00 O ATOM 428 CG2 THR A 24 12.469 5.034 -2.741 1.00 0.00 C ATOM 0 H THR A 24 11.561 6.770 -1.014 1.00 0.00 H new ATOM 0 HA THR A 24 14.221 7.607 -1.213 1.00 0.00 H new ATOM 0 HB THR A 24 13.512 5.337 -0.912 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.877 4.360 -2.584 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.630 3.956 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.506 5.247 -2.278 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.476 5.424 -3.759 1.00 0.00 H new ATOM 436 N SER A 25 12.457 7.991 -3.933 1.00 0.00 N ATOM 437 CA SER A 25 12.461 8.570 -5.271 1.00 0.00 C ATOM 438 C SER A 25 12.035 10.033 -5.232 1.00 0.00 C ATOM 439 O SER A 25 11.832 10.603 -4.159 1.00 0.00 O ATOM 440 CB SER A 25 11.530 7.781 -6.194 1.00 0.00 C ATOM 441 OG SER A 25 11.813 8.052 -7.556 1.00 0.00 O ATOM 0 H SER A 25 11.533 7.729 -3.590 1.00 0.00 H new ATOM 0 HA SER A 25 13.478 8.516 -5.659 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.641 6.714 -6.002 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.493 8.038 -5.976 1.00 0.00 H new ATOM 0 HG SER A 25 11.206 7.535 -8.125 1.00 0.00 H new ATOM 447 N GLY A 26 11.903 10.638 -6.408 1.00 0.00 N ATOM 448 CA GLY A 26 11.502 12.031 -6.485 1.00 0.00 C ATOM 449 C GLY A 26 10.047 12.195 -6.876 1.00 0.00 C ATOM 450 O GLY A 26 9.409 13.184 -6.517 1.00 0.00 O ATOM 0 H GLY A 26 12.066 10.189 -7.309 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.672 12.508 -5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.130 12.547 -7.211 1.00 0.00 H new ATOM 454 N GLY A 27 9.522 11.224 -7.615 1.00 0.00 N ATOM 455 CA GLY A 27 8.137 11.284 -8.044 1.00 0.00 C ATOM 456 C GLY A 27 7.471 9.920 -8.048 1.00 0.00 C ATOM 457 O GLY A 27 7.563 9.186 -9.033 1.00 0.00 O ATOM 0 H GLY A 27 10.031 10.396 -7.925 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.584 11.953 -7.384 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.088 11.712 -9.045 1.00 0.00 H new ATOM 461 N PRO A 28 6.786 9.548 -6.952 1.00 0.00 N ATOM 462 CA PRO A 28 6.103 8.254 -6.850 1.00 0.00 C ATOM 463 C PRO A 28 5.191 7.984 -8.041 1.00 0.00 C ATOM 464 O PRO A 28 4.296 8.776 -8.337 1.00 0.00 O ATOM 465 CB PRO A 28 5.281 8.386 -5.567 1.00 0.00 C ATOM 466 CG PRO A 28 6.011 9.396 -4.751 1.00 0.00 C ATOM 467 CD PRO A 28 6.622 10.359 -5.731 1.00 0.00 C ATOM 0 HA PRO A 28 6.807 7.422 -6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.263 8.711 -5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.208 7.433 -5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.333 9.910 -4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.779 8.922 -4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.976 11.220 -5.904 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.577 10.744 -5.373 1.00 0.00 H new ATOM 475 N VAL A 29 5.430 6.860 -8.719 1.00 0.00 N ATOM 476 CA VAL A 29 4.639 6.463 -9.885 1.00 0.00 C ATOM 477 C VAL A 29 4.281 7.667 -10.763 1.00 0.00 C ATOM 478 O VAL A 29 4.954 8.697 -10.711 1.00 0.00 O ATOM 479 CB VAL A 29 3.358 5.703 -9.463 1.00 0.00 C ATOM 480 CG1 VAL A 29 3.695 4.623 -8.445 1.00 0.00 C ATOM 481 CG2 VAL A 29 2.303 6.650 -8.904 1.00 0.00 C ATOM 0 H VAL A 29 6.172 6.203 -8.477 1.00 0.00 H new ATOM 0 HA VAL A 29 5.259 5.789 -10.476 1.00 0.00 H new ATOM 0 HB VAL A 29 2.942 5.233 -10.354 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.785 4.097 -8.158 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.399 3.916 -8.884 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.143 5.081 -7.563 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.418 6.081 -8.618 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.702 7.164 -8.029 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.033 7.383 -9.664 1.00 0.00 H new ATOM 491 N ASP A 30 3.226 7.535 -11.568 1.00 0.00 N ATOM 492 CA ASP A 30 2.793 8.619 -12.449 1.00 0.00 C ATOM 493 C ASP A 30 2.779 9.954 -11.710 1.00 0.00 C ATOM 494 O ASP A 30 2.978 11.011 -12.310 1.00 0.00 O ATOM 495 CB ASP A 30 1.402 8.321 -13.011 1.00 0.00 C ATOM 496 CG ASP A 30 1.143 9.036 -14.323 1.00 0.00 C ATOM 497 OD1 ASP A 30 1.946 8.859 -15.264 1.00 0.00 O ATOM 498 OD2 ASP A 30 0.137 9.772 -14.409 1.00 0.00 O ATOM 0 H ASP A 30 2.657 6.690 -11.628 1.00 0.00 H new ATOM 0 HA ASP A 30 3.505 8.689 -13.271 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.295 7.246 -13.159 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.648 8.619 -12.283 1.00 0.00 H new ATOM 503 N ALA A 31 2.550 9.897 -10.402 1.00 0.00 N ATOM 504 CA ALA A 31 2.518 11.094 -9.575 1.00 0.00 C ATOM 505 C ALA A 31 1.411 12.044 -10.020 1.00 0.00 C ATOM 506 O ALA A 31 1.484 13.251 -9.784 1.00 0.00 O ATOM 507 CB ALA A 31 3.869 11.791 -9.611 1.00 0.00 C ATOM 0 H ALA A 31 2.383 9.030 -9.892 1.00 0.00 H new ATOM 0 HA ALA A 31 2.304 10.794 -8.549 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.834 12.685 -8.989 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.637 11.116 -9.233 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.106 12.072 -10.637 1.00 0.00 H new ATOM 513 N GLY A 32 0.383 11.492 -10.657 1.00 0.00 N ATOM 514 CA GLY A 32 -0.725 12.308 -11.114 1.00 0.00 C ATOM 515 C GLY A 32 -1.578 12.805 -9.964 1.00 0.00 C ATOM 516 O GLY A 32 -1.214 12.630 -8.801 1.00 0.00 O ATOM 0 H GLY A 32 0.298 10.497 -10.864 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.340 13.160 -11.674 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.343 11.728 -11.800 1.00 0.00 H new ATOM 520 N PRO A 33 -2.728 13.435 -10.252 1.00 0.00 N ATOM 521 CA PRO A 33 -3.619 13.953 -9.216 1.00 0.00 C ATOM 522 C PRO A 33 -4.492 12.872 -8.592 1.00 0.00 C ATOM 523 O PRO A 33 -5.298 13.153 -7.703 1.00 0.00 O ATOM 524 CB PRO A 33 -4.473 14.965 -9.976 1.00 0.00 C ATOM 525 CG PRO A 33 -4.549 14.421 -11.362 1.00 0.00 C ATOM 526 CD PRO A 33 -3.247 13.697 -11.609 1.00 0.00 C ATOM 0 HA PRO A 33 -3.068 14.376 -8.376 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.464 15.061 -9.532 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.020 15.956 -9.963 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.396 13.743 -11.467 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.691 15.223 -12.087 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.403 12.772 -12.164 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.555 14.305 -12.192 1.00 0.00 H new ATOM 534 N GLU A 34 -4.323 11.636 -9.044 1.00 0.00 N ATOM 535 CA GLU A 34 -5.093 10.526 -8.505 1.00 0.00 C ATOM 536 C GLU A 34 -4.319 9.223 -8.625 1.00 0.00 C ATOM 537 O GLU A 34 -4.897 8.138 -8.671 1.00 0.00 O ATOM 538 CB GLU A 34 -6.446 10.411 -9.210 1.00 0.00 C ATOM 539 CG GLU A 34 -7.568 9.943 -8.297 1.00 0.00 C ATOM 540 CD GLU A 34 -7.884 10.944 -7.203 1.00 0.00 C ATOM 541 OE1 GLU A 34 -8.045 12.141 -7.520 1.00 0.00 O ATOM 542 OE2 GLU A 34 -7.971 10.529 -6.027 1.00 0.00 O ATOM 0 H GLU A 34 -3.663 11.379 -9.778 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.272 10.722 -7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.711 11.381 -9.630 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.354 9.716 -10.045 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.464 9.764 -8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.290 8.991 -7.844 1.00 0.00 H new ATOM 549 N TYR A 35 -3.000 9.349 -8.640 1.00 0.00 N ATOM 550 CA TYR A 35 -2.110 8.200 -8.711 1.00 0.00 C ATOM 551 C TYR A 35 -2.302 7.304 -7.489 1.00 0.00 C ATOM 552 O TYR A 35 -1.743 6.216 -7.427 1.00 0.00 O ATOM 553 CB TYR A 35 -0.669 8.687 -8.719 1.00 0.00 C ATOM 554 CG TYR A 35 -0.246 9.063 -7.329 1.00 0.00 C ATOM 555 CD1 TYR A 35 -0.669 10.254 -6.765 1.00 0.00 C ATOM 556 CD2 TYR A 35 0.506 8.196 -6.557 1.00 0.00 C ATOM 557 CE1 TYR A 35 -0.344 10.582 -5.472 1.00 0.00 C ATOM 558 CE2 TYR A 35 0.832 8.507 -5.257 1.00 0.00 C ATOM 559 CZ TYR A 35 0.407 9.705 -4.714 1.00 0.00 C ATOM 560 OH TYR A 35 0.731 10.022 -3.414 1.00 0.00 O ATOM 0 H TYR A 35 -2.518 10.247 -8.603 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.336 7.638 -9.617 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.015 7.907 -9.108 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.571 9.546 -9.383 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.265 10.937 -7.352 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.842 7.261 -6.981 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.674 11.520 -5.050 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.417 7.819 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.090 10.140 -2.892 1.00 0.00 H new ATOM 570 N GLN A 36 -3.066 7.783 -6.503 1.00 0.00 N ATOM 571 CA GLN A 36 -3.304 7.030 -5.271 1.00 0.00 C ATOM 572 C GLN A 36 -3.564 5.558 -5.564 1.00 0.00 C ATOM 573 O GLN A 36 -3.285 4.688 -4.738 1.00 0.00 O ATOM 574 CB GLN A 36 -4.487 7.625 -4.506 1.00 0.00 C ATOM 575 CG GLN A 36 -4.203 8.999 -3.920 1.00 0.00 C ATOM 576 CD GLN A 36 -2.965 9.016 -3.046 1.00 0.00 C ATOM 577 OE1 GLN A 36 -2.136 10.040 -3.214 1.00 0.00 O flip ATOM 578 NE2 GLN A 36 -2.757 8.120 -2.228 1.00 0.00 N flip ATOM 0 H GLN A 36 -3.530 8.691 -6.535 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.406 7.102 -4.657 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.344 7.695 -5.176 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.767 6.946 -3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.081 9.717 -4.731 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.062 9.324 -3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.422 7.352 -2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.920 8.146 -1.645 1.00 0.00 H new ATOM 587 N GLN A 37 -4.098 5.286 -6.746 1.00 0.00 N ATOM 588 CA GLN A 37 -4.391 3.918 -7.151 1.00 0.00 C ATOM 589 C GLN A 37 -3.153 3.224 -7.719 1.00 0.00 C ATOM 590 O GLN A 37 -3.221 2.066 -8.128 1.00 0.00 O ATOM 591 CB GLN A 37 -5.520 3.900 -8.184 1.00 0.00 C ATOM 592 CG GLN A 37 -6.413 2.675 -8.087 1.00 0.00 C ATOM 593 CD GLN A 37 -7.582 2.880 -7.143 1.00 0.00 C ATOM 594 OE1 GLN A 37 -8.224 3.930 -7.150 1.00 0.00 O ATOM 595 NE2 GLN A 37 -7.865 1.874 -6.324 1.00 0.00 N ATOM 0 H GLN A 37 -4.337 5.993 -7.441 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.707 3.371 -6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.130 4.795 -8.059 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.088 3.946 -9.183 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.791 2.426 -9.079 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.822 1.824 -7.748 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.306 1.021 -6.352 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.641 1.954 -5.667 1.00 0.00 H new ATOM 604 N ASP A 38 -2.018 3.926 -7.739 1.00 0.00 N ATOM 605 CA ASP A 38 -0.783 3.351 -8.252 1.00 0.00 C ATOM 606 C ASP A 38 0.146 2.983 -7.103 1.00 0.00 C ATOM 607 O ASP A 38 0.932 2.041 -7.201 1.00 0.00 O ATOM 608 CB ASP A 38 -0.088 4.330 -9.200 1.00 0.00 C ATOM 609 CG ASP A 38 -0.594 4.213 -10.624 1.00 0.00 C ATOM 610 OD1 ASP A 38 -0.576 3.091 -11.171 1.00 0.00 O ATOM 611 OD2 ASP A 38 -1.009 5.246 -11.193 1.00 0.00 O ATOM 0 H ASP A 38 -1.933 4.887 -7.407 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.029 2.446 -8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.244 5.349 -8.844 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.986 4.147 -9.183 1.00 0.00 H new ATOM 616 N LEU A 39 0.041 3.728 -6.008 1.00 0.00 N ATOM 617 CA LEU A 39 0.862 3.473 -4.834 1.00 0.00 C ATOM 618 C LEU A 39 0.215 2.397 -3.964 1.00 0.00 C ATOM 619 O LEU A 39 0.899 1.695 -3.220 1.00 0.00 O ATOM 620 CB LEU A 39 1.081 4.773 -4.043 1.00 0.00 C ATOM 621 CG LEU A 39 0.285 4.918 -2.740 1.00 0.00 C ATOM 622 CD1 LEU A 39 0.831 6.071 -1.909 1.00 0.00 C ATOM 623 CD2 LEU A 39 -1.192 5.128 -3.037 1.00 0.00 C ATOM 0 H LEU A 39 -0.604 4.512 -5.911 1.00 0.00 H new ATOM 0 HA LEU A 39 1.838 3.108 -5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.142 4.855 -3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.833 5.614 -4.691 1.00 0.00 H new ATOM 0 HG LEU A 39 0.392 3.997 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.255 6.160 -0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.877 5.881 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.753 6.998 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.741 5.229 -2.101 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.319 6.033 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.577 4.273 -3.593 1.00 0.00 H new ATOM 635 N ASP A 40 -1.107 2.271 -4.068 1.00 0.00 N ATOM 636 CA ASP A 40 -1.840 1.276 -3.296 1.00 0.00 C ATOM 637 C ASP A 40 -1.738 -0.097 -3.949 1.00 0.00 C ATOM 638 O ASP A 40 -1.776 -1.123 -3.270 1.00 0.00 O ATOM 639 CB ASP A 40 -3.308 1.686 -3.161 1.00 0.00 C ATOM 640 CG ASP A 40 -3.581 2.447 -1.878 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.614 2.951 -1.269 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.762 2.539 -1.482 1.00 0.00 O ATOM 0 H ASP A 40 -1.689 2.845 -4.678 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.395 1.219 -2.302 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.589 2.304 -4.014 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.935 0.795 -3.192 1.00 0.00 H new ATOM 647 N ARG A 41 -1.604 -0.110 -5.273 1.00 0.00 N ATOM 648 CA ARG A 41 -1.494 -1.361 -6.012 1.00 0.00 C ATOM 649 C ARG A 41 -0.127 -2.000 -5.786 1.00 0.00 C ATOM 650 O ARG A 41 -0.002 -3.224 -5.753 1.00 0.00 O ATOM 651 CB ARG A 41 -1.723 -1.120 -7.506 1.00 0.00 C ATOM 652 CG ARG A 41 -0.623 -0.310 -8.173 1.00 0.00 C ATOM 653 CD ARG A 41 -0.704 -0.400 -9.688 1.00 0.00 C ATOM 654 NE ARG A 41 -0.003 0.702 -10.342 1.00 0.00 N ATOM 655 CZ ARG A 41 1.321 0.768 -10.467 1.00 0.00 C ATOM 656 NH1 ARG A 41 2.089 -0.202 -9.986 1.00 0.00 N ATOM 657 NH2 ARG A 41 1.878 1.806 -11.075 1.00 0.00 N ATOM 0 H ARG A 41 -1.569 0.729 -5.852 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.261 -2.044 -5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.809 -2.082 -8.011 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.674 -0.603 -7.640 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.700 0.733 -7.865 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.350 -0.670 -7.838 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.277 -1.347 -10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.750 -0.397 -9.996 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.560 1.466 -10.725 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.665 -1.003 -9.518 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.103 -0.146 -10.085 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.292 2.554 -11.447 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.892 1.857 -11.171 1.00 0.00 H new ATOM 671 N GLU A 42 0.894 -1.164 -5.626 1.00 0.00 N ATOM 672 CA GLU A 42 2.248 -1.655 -5.397 1.00 0.00 C ATOM 673 C GLU A 42 2.353 -2.303 -4.025 1.00 0.00 C ATOM 674 O GLU A 42 2.922 -3.386 -3.883 1.00 0.00 O ATOM 675 CB GLU A 42 3.262 -0.517 -5.522 1.00 0.00 C ATOM 676 CG GLU A 42 4.706 -0.976 -5.402 1.00 0.00 C ATOM 677 CD GLU A 42 5.623 -0.276 -6.386 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.309 -0.278 -7.595 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.655 0.273 -5.948 1.00 0.00 O ATOM 0 H GLU A 42 0.810 -0.148 -5.651 1.00 0.00 H new ATOM 0 HA GLU A 42 2.473 -2.404 -6.156 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.125 -0.023 -6.484 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.060 0.226 -4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.059 -0.792 -4.387 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.756 -2.052 -5.566 1.00 0.00 H new ATOM 686 N LEU A 43 1.785 -1.649 -3.019 1.00 0.00 N ATOM 687 CA LEU A 43 1.805 -2.187 -1.667 1.00 0.00 C ATOM 688 C LEU A 43 0.905 -3.406 -1.601 1.00 0.00 C ATOM 689 O LEU A 43 1.281 -4.443 -1.061 1.00 0.00 O ATOM 690 CB LEU A 43 1.336 -1.143 -0.653 1.00 0.00 C ATOM 691 CG LEU A 43 1.880 0.270 -0.863 1.00 0.00 C ATOM 692 CD1 LEU A 43 0.819 1.302 -0.520 1.00 0.00 C ATOM 693 CD2 LEU A 43 3.124 0.489 -0.019 1.00 0.00 C ATOM 0 H LEU A 43 1.309 -0.752 -3.114 1.00 0.00 H new ATOM 0 HA LEU A 43 2.829 -2.466 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.247 -1.102 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.620 -1.478 0.345 1.00 0.00 H new ATOM 0 HG LEU A 43 2.149 0.385 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.222 2.303 -0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.050 1.157 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.523 1.187 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.499 1.500 -0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.877 0.357 1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.890 -0.232 -0.305 1.00 0.00 H new ATOM 705 N PHE A 44 -0.284 -3.277 -2.173 1.00 0.00 N ATOM 706 CA PHE A 44 -1.241 -4.370 -2.201 1.00 0.00 C ATOM 707 C PHE A 44 -0.622 -5.598 -2.866 1.00 0.00 C ATOM 708 O PHE A 44 -1.043 -6.728 -2.619 1.00 0.00 O ATOM 709 CB PHE A 44 -2.508 -3.931 -2.940 1.00 0.00 C ATOM 710 CG PHE A 44 -3.407 -5.064 -3.343 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.946 -5.912 -2.391 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.711 -5.277 -4.676 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.773 -6.955 -2.762 1.00 0.00 C ATOM 714 CE2 PHE A 44 -4.536 -6.316 -5.055 1.00 0.00 C ATOM 715 CZ PHE A 44 -5.070 -7.157 -4.097 1.00 0.00 C ATOM 0 H PHE A 44 -0.608 -2.422 -2.625 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.510 -4.637 -1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.068 -3.246 -2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.221 -3.374 -3.832 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.718 -5.757 -1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.298 -4.622 -5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.187 -7.611 -2.010 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.764 -6.472 -6.099 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.718 -7.970 -4.391 1.00 0.00 H new ATOM 725 N LYS A 45 0.386 -5.369 -3.705 1.00 0.00 N ATOM 726 CA LYS A 45 1.064 -6.458 -4.393 1.00 0.00 C ATOM 727 C LYS A 45 1.979 -7.224 -3.439 1.00 0.00 C ATOM 728 O LYS A 45 2.453 -8.312 -3.765 1.00 0.00 O ATOM 729 CB LYS A 45 1.875 -5.918 -5.573 1.00 0.00 C ATOM 730 CG LYS A 45 1.110 -5.915 -6.886 1.00 0.00 C ATOM 731 CD LYS A 45 2.020 -6.230 -8.062 1.00 0.00 C ATOM 732 CE LYS A 45 3.123 -5.194 -8.206 1.00 0.00 C ATOM 733 NZ LYS A 45 3.442 -4.919 -9.635 1.00 0.00 N ATOM 0 H LYS A 45 0.748 -4.441 -3.922 1.00 0.00 H new ATOM 0 HA LYS A 45 0.304 -7.145 -4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.197 -4.901 -5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.777 -6.519 -5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.305 -6.649 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.645 -4.940 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.462 -7.217 -7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.432 -6.267 -8.979 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.818 -4.269 -7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.020 -5.544 -7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.199 -4.208 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.757 -5.797 -10.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.593 -4.560 -10.117 1.00 0.00 H new ATOM 747 N LEU A 46 2.223 -6.659 -2.255 1.00 0.00 N ATOM 748 CA LEU A 46 3.075 -7.307 -1.272 1.00 0.00 C ATOM 749 C LEU A 46 2.319 -8.429 -0.573 1.00 0.00 C ATOM 750 O LEU A 46 2.854 -9.517 -0.367 1.00 0.00 O ATOM 751 CB LEU A 46 3.591 -6.286 -0.249 1.00 0.00 C ATOM 752 CG LEU A 46 2.590 -5.853 0.829 1.00 0.00 C ATOM 753 CD1 LEU A 46 2.703 -6.739 2.059 1.00 0.00 C ATOM 754 CD2 LEU A 46 2.810 -4.395 1.204 1.00 0.00 C ATOM 0 H LEU A 46 1.843 -5.760 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 46 3.933 -7.737 -1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 46 4.467 -6.706 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.923 -5.398 -0.787 1.00 0.00 H new ATOM 0 HG LEU A 46 1.584 -5.960 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.983 -6.413 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.496 -7.773 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.711 -6.668 2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.091 -4.104 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.822 -4.267 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.675 -3.768 0.323 1.00 0.00 H new ATOM 766 N LYS A 47 1.064 -8.167 -0.225 1.00 0.00 N ATOM 767 CA LYS A 47 0.242 -9.170 0.436 1.00 0.00 C ATOM 768 C LYS A 47 0.173 -10.442 -0.403 1.00 0.00 C ATOM 769 O LYS A 47 -0.007 -11.539 0.126 1.00 0.00 O ATOM 770 CB LYS A 47 -1.167 -8.627 0.687 1.00 0.00 C ATOM 771 CG LYS A 47 -1.332 -7.968 2.048 1.00 0.00 C ATOM 772 CD LYS A 47 -1.142 -6.463 1.963 1.00 0.00 C ATOM 773 CE LYS A 47 -0.505 -5.910 3.228 1.00 0.00 C ATOM 774 NZ LYS A 47 -1.426 -5.992 4.395 1.00 0.00 N ATOM 0 H LYS A 47 0.598 -7.275 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 47 0.700 -9.410 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.412 -7.903 -0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.883 -9.444 0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.324 -8.189 2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.609 -8.388 2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.516 -6.222 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.106 -5.982 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.408 -6.464 3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.217 -4.871 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.893 -5.816 5.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.176 -5.278 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.853 -6.939 4.434 1.00 0.00 H new ATOM 788 N GLN A 48 0.328 -10.286 -1.717 1.00 0.00 N ATOM 789 CA GLN A 48 0.294 -11.420 -2.630 1.00 0.00 C ATOM 790 C GLN A 48 1.570 -12.246 -2.505 1.00 0.00 C ATOM 791 O GLN A 48 1.520 -13.467 -2.363 1.00 0.00 O ATOM 792 CB GLN A 48 0.121 -10.938 -4.072 1.00 0.00 C ATOM 793 CG GLN A 48 -1.220 -10.273 -4.334 1.00 0.00 C ATOM 794 CD GLN A 48 -1.634 -10.351 -5.790 1.00 0.00 C ATOM 795 OE1 GLN A 48 -1.917 -11.431 -6.310 1.00 0.00 O ATOM 796 NE2 GLN A 48 -1.672 -9.203 -6.457 1.00 0.00 N ATOM 0 H GLN A 48 0.478 -9.384 -2.170 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.556 -12.048 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.919 -10.234 -4.309 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.234 -11.787 -4.746 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.983 -10.747 -3.717 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.169 -9.227 -4.030 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.429 -8.331 -5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.944 -9.193 -7.440 1.00 0.00 H new ATOM 805 N MET A 49 2.714 -11.568 -2.552 1.00 0.00 N ATOM 806 CA MET A 49 4.002 -12.241 -2.436 1.00 0.00 C ATOM 807 C MET A 49 4.140 -12.891 -1.065 1.00 0.00 C ATOM 808 O MET A 49 4.769 -13.940 -0.922 1.00 0.00 O ATOM 809 CB MET A 49 5.150 -11.250 -2.669 1.00 0.00 C ATOM 810 CG MET A 49 5.311 -10.218 -1.564 1.00 0.00 C ATOM 811 SD MET A 49 6.909 -9.383 -1.618 1.00 0.00 S ATOM 812 CE MET A 49 6.397 -7.683 -1.853 1.00 0.00 C ATOM 0 H MET A 49 2.774 -10.557 -2.669 1.00 0.00 H new ATOM 0 HA MET A 49 4.053 -13.018 -3.199 1.00 0.00 H new ATOM 0 HB2 MET A 49 6.082 -11.807 -2.771 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.983 -10.732 -3.614 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.516 -9.477 -1.646 1.00 0.00 H new ATOM 0 HG3 MET A 49 5.193 -10.706 -0.597 1.00 0.00 H new ATOM 0 HE1 MET A 49 7.252 -7.086 -2.170 1.00 0.00 H new ATOM 0 HE2 MET A 49 5.621 -7.639 -2.617 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.006 -7.288 -0.915 1.00 0.00 H new ATOM 822 N TYR A 50 3.540 -12.262 -0.063 1.00 0.00 N ATOM 823 CA TYR A 50 3.583 -12.776 1.298 1.00 0.00 C ATOM 824 C TYR A 50 2.506 -13.835 1.511 1.00 0.00 C ATOM 825 O TYR A 50 2.607 -14.664 2.416 1.00 0.00 O ATOM 826 CB TYR A 50 3.414 -11.631 2.297 1.00 0.00 C ATOM 827 CG TYR A 50 4.599 -10.696 2.326 1.00 0.00 C ATOM 828 CD1 TYR A 50 5.834 -11.132 2.788 1.00 0.00 C ATOM 829 CD2 TYR A 50 4.492 -9.382 1.883 1.00 0.00 C ATOM 830 CE1 TYR A 50 6.927 -10.288 2.811 1.00 0.00 C ATOM 831 CE2 TYR A 50 5.579 -8.534 1.902 1.00 0.00 C ATOM 832 CZ TYR A 50 6.795 -8.990 2.367 1.00 0.00 C ATOM 833 OH TYR A 50 7.881 -8.146 2.387 1.00 0.00 O ATOM 0 H TYR A 50 3.017 -11.393 -0.168 1.00 0.00 H new ATOM 0 HA TYR A 50 4.554 -13.244 1.461 1.00 0.00 H new ATOM 0 HB2 TYR A 50 2.517 -11.065 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 50 3.260 -12.045 3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.942 -12.149 3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 50 3.542 -9.020 1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.880 -10.643 3.175 1.00 0.00 H new ATOM 0 HE2 TYR A 50 5.479 -7.516 1.554 1.00 0.00 H new ATOM 0 HH TYR A 50 8.705 -8.671 2.305 1.00 0.00 H new ATOM 843 N GLY A 51 1.481 -13.808 0.664 1.00 0.00 N ATOM 844 CA GLY A 51 0.409 -14.778 0.767 1.00 0.00 C ATOM 845 C GLY A 51 0.719 -16.054 0.009 1.00 0.00 C ATOM 846 O GLY A 51 0.193 -17.119 0.332 1.00 0.00 O ATOM 0 H GLY A 51 1.375 -13.131 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.234 -15.014 1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.512 -14.342 0.380 1.00 0.00 H new ATOM 850 N LYS A 52 1.580 -15.948 -1.001 1.00 0.00 N ATOM 851 CA LYS A 52 1.962 -17.102 -1.804 1.00 0.00 C ATOM 852 C LYS A 52 3.298 -17.669 -1.335 1.00 0.00 C ATOM 853 O LYS A 52 3.538 -18.873 -1.424 1.00 0.00 O ATOM 854 CB LYS A 52 2.049 -16.716 -3.283 1.00 0.00 C ATOM 855 CG LYS A 52 0.757 -16.949 -4.049 1.00 0.00 C ATOM 856 CD LYS A 52 0.497 -18.431 -4.264 1.00 0.00 C ATOM 857 CE LYS A 52 -0.540 -18.964 -3.289 1.00 0.00 C ATOM 858 NZ LYS A 52 -1.887 -19.069 -3.913 1.00 0.00 N ATOM 0 H LYS A 52 2.025 -15.074 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 52 1.197 -17.869 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.323 -15.664 -3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.849 -17.288 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.076 -16.508 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.808 -16.444 -5.013 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.156 -18.597 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.428 -18.985 -4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.229 -19.945 -2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.593 -18.308 -2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.565 -19.436 -3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.195 -18.129 -4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.843 -19.715 -4.727 1.00 0.00 H new ATOM 872 N ALA A 53 4.163 -16.793 -0.834 1.00 0.00 N ATOM 873 CA ALA A 53 5.475 -17.206 -0.349 1.00 0.00 C ATOM 874 C ALA A 53 5.390 -17.748 1.075 1.00 0.00 C ATOM 875 O ALA A 53 6.217 -18.561 1.490 1.00 0.00 O ATOM 876 CB ALA A 53 6.452 -16.041 -0.414 1.00 0.00 C ATOM 0 H ALA A 53 3.979 -15.793 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 53 5.837 -18.007 -0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.427 -16.363 -0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.545 -15.701 -1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.085 -15.223 0.206 1.00 0.00 H new ATOM 882 N ASP A 54 4.387 -17.293 1.820 1.00 0.00 N ATOM 883 CA ASP A 54 4.195 -17.732 3.198 1.00 0.00 C ATOM 884 C ASP A 54 5.357 -17.283 4.080 1.00 0.00 C ATOM 885 O ASP A 54 5.888 -18.064 4.870 1.00 0.00 O ATOM 886 CB ASP A 54 4.051 -19.256 3.257 1.00 0.00 C ATOM 887 CG ASP A 54 3.566 -19.739 4.609 1.00 0.00 C ATOM 888 OD1 ASP A 54 2.360 -19.591 4.896 1.00 0.00 O ATOM 889 OD2 ASP A 54 4.394 -20.265 5.383 1.00 0.00 O ATOM 0 H ASP A 54 3.694 -16.620 1.492 1.00 0.00 H new ATOM 0 HA ASP A 54 3.280 -17.274 3.574 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.353 -19.582 2.486 1.00 0.00 H new ATOM 0 HB3 ASP A 54 5.012 -19.718 3.033 1.00 0.00 H new ATOM 894 N MET A 55 5.744 -16.020 3.939 1.00 0.00 N ATOM 895 CA MET A 55 6.842 -15.466 4.723 1.00 0.00 C ATOM 896 C MET A 55 8.136 -16.235 4.468 1.00 0.00 C ATOM 897 O MET A 55 8.930 -16.453 5.383 1.00 0.00 O ATOM 898 CB MET A 55 6.500 -15.499 6.213 1.00 0.00 C ATOM 899 CG MET A 55 5.087 -15.033 6.524 1.00 0.00 C ATOM 900 SD MET A 55 4.746 -13.380 5.891 1.00 0.00 S ATOM 901 CE MET A 55 2.987 -13.495 5.574 1.00 0.00 C ATOM 0 H MET A 55 5.314 -15.361 3.290 1.00 0.00 H new ATOM 0 HA MET A 55 6.989 -14.431 4.414 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.628 -16.516 6.584 1.00 0.00 H new ATOM 0 HB3 MET A 55 7.208 -14.871 6.754 1.00 0.00 H new ATOM 0 HG2 MET A 55 4.374 -15.737 6.095 1.00 0.00 H new ATOM 0 HG3 MET A 55 4.934 -15.043 7.603 1.00 0.00 H new ATOM 0 HE1 MET A 55 2.596 -12.507 5.331 1.00 0.00 H new ATOM 0 HE2 MET A 55 2.812 -14.171 4.737 1.00 0.00 H new ATOM 0 HE3 MET A 55 2.482 -13.877 6.461 1.00 0.00 H new ATOM 911 N ASN A 56 8.339 -16.643 3.220 1.00 0.00 N ATOM 912 CA ASN A 56 9.536 -17.387 2.846 1.00 0.00 C ATOM 913 C ASN A 56 10.509 -16.501 2.074 1.00 0.00 C ATOM 914 O ASN A 56 11.032 -16.895 1.032 1.00 0.00 O ATOM 915 CB ASN A 56 9.158 -18.608 2.003 1.00 0.00 C ATOM 916 CG ASN A 56 10.320 -19.563 1.817 1.00 0.00 C ATOM 917 OD1 ASN A 56 10.666 -19.927 0.693 1.00 0.00 O ATOM 918 ND2 ASN A 56 10.932 -19.974 2.922 1.00 0.00 N ATOM 0 H ASN A 56 7.691 -16.471 2.451 1.00 0.00 H new ATOM 0 HA ASN A 56 10.027 -17.722 3.760 1.00 0.00 H new ATOM 0 HB2 ASN A 56 8.331 -19.134 2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 56 8.803 -18.277 1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 56 11.722 -20.616 2.859 1.00 0.00 H new ATOM 0 HD22 ASN A 56 10.612 -19.647 3.834 1.00 0.00 H new ATOM 925 N THR A 57 10.747 -15.301 2.593 1.00 0.00 N ATOM 926 CA THR A 57 11.658 -14.359 1.953 1.00 0.00 C ATOM 927 C THR A 57 12.041 -13.230 2.908 1.00 0.00 C ATOM 928 O THR A 57 13.200 -12.819 2.963 1.00 0.00 O ATOM 929 CB THR A 57 11.027 -13.784 0.681 1.00 0.00 C ATOM 930 OG1 THR A 57 11.669 -12.579 0.300 1.00 0.00 O ATOM 931 CG2 THR A 57 9.548 -13.489 0.819 1.00 0.00 C ATOM 0 H THR A 57 10.322 -14.958 3.454 1.00 0.00 H new ATOM 0 HA THR A 57 12.565 -14.900 1.683 1.00 0.00 H new ATOM 0 HB THR A 57 11.156 -14.559 -0.074 1.00 0.00 H new ATOM 0 HG1 THR A 57 11.236 -11.822 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 57 9.169 -13.085 -0.119 1.00 0.00 H new ATOM 0 HG22 THR A 57 9.015 -14.408 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 57 9.395 -12.761 1.616 1.00 0.00 H new ATOM 939 N PHE A 58 11.062 -12.734 3.659 1.00 0.00 N ATOM 940 CA PHE A 58 11.303 -11.655 4.611 1.00 0.00 C ATOM 941 C PHE A 58 10.889 -12.068 6.020 1.00 0.00 C ATOM 942 O PHE A 58 10.186 -13.063 6.204 1.00 0.00 O ATOM 943 CB PHE A 58 10.541 -10.397 4.193 1.00 0.00 C ATOM 944 CG PHE A 58 10.797 -9.987 2.771 1.00 0.00 C ATOM 945 CD1 PHE A 58 10.070 -10.546 1.733 1.00 0.00 C ATOM 946 CD2 PHE A 58 11.764 -9.042 2.474 1.00 0.00 C ATOM 947 CE1 PHE A 58 10.303 -10.171 0.425 1.00 0.00 C ATOM 948 CE2 PHE A 58 12.003 -8.663 1.167 1.00 0.00 C ATOM 949 CZ PHE A 58 11.272 -9.229 0.140 1.00 0.00 C ATOM 0 H PHE A 58 10.096 -13.061 3.627 1.00 0.00 H new ATOM 0 HA PHE A 58 12.372 -11.441 4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.473 -10.567 4.327 1.00 0.00 H new ATOM 0 HB3 PHE A 58 10.819 -9.577 4.855 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.312 -11.284 1.949 1.00 0.00 H new ATOM 0 HD2 PHE A 58 12.338 -8.596 3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.728 -10.614 -0.375 1.00 0.00 H new ATOM 0 HE2 PHE A 58 12.761 -7.925 0.948 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.458 -8.936 -0.883 1.00 0.00 H new ATOM 959 N PRO A 59 11.325 -11.308 7.039 1.00 0.00 N ATOM 960 CA PRO A 59 11.004 -11.596 8.441 1.00 0.00 C ATOM 961 C PRO A 59 9.527 -11.372 8.760 1.00 0.00 C ATOM 962 O PRO A 59 9.181 -10.563 9.622 1.00 0.00 O ATOM 963 CB PRO A 59 11.879 -10.607 9.231 1.00 0.00 C ATOM 964 CG PRO A 59 12.853 -10.054 8.244 1.00 0.00 C ATOM 965 CD PRO A 59 12.170 -10.114 6.911 1.00 0.00 C ATOM 0 HA PRO A 59 11.194 -12.640 8.688 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.274 -9.814 9.671 1.00 0.00 H new ATOM 0 HB3 PRO A 59 12.394 -11.108 10.051 1.00 0.00 H new ATOM 0 HG2 PRO A 59 13.125 -9.029 8.497 1.00 0.00 H new ATOM 0 HG3 PRO A 59 13.774 -10.636 8.237 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.580 -9.218 6.717 1.00 0.00 H new ATOM 0 HD3 PRO A 59 12.884 -10.208 6.093 1.00 0.00 H new ATOM 973 N ASN A 60 8.655 -12.097 8.062 1.00 0.00 N ATOM 974 CA ASN A 60 7.215 -11.980 8.274 1.00 0.00 C ATOM 975 C ASN A 60 6.761 -10.526 8.175 1.00 0.00 C ATOM 976 O ASN A 60 5.913 -10.075 8.947 1.00 0.00 O ATOM 977 CB ASN A 60 6.833 -12.554 9.640 1.00 0.00 C ATOM 978 CG ASN A 60 7.204 -14.018 9.775 1.00 0.00 C ATOM 979 OD1 ASN A 60 8.495 -14.289 9.930 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 6.341 -14.895 9.742 1.00 0.00 N flip ATOM 0 H ASN A 60 8.921 -12.772 7.345 1.00 0.00 H new ATOM 0 HA ASN A 60 6.712 -12.549 7.492 1.00 0.00 H new ATOM 0 HB2 ASN A 60 7.330 -11.982 10.423 1.00 0.00 H new ATOM 0 HB3 ASN A 60 5.760 -12.438 9.793 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.360 -14.641 9.621 1.00 0.00 H new ATOM 0 HD22 ASN A 60 6.606 -15.875 9.836 1.00 0.00 H new ATOM 987 N PHE A 61 7.330 -9.795 7.221 1.00 0.00 N ATOM 988 CA PHE A 61 6.984 -8.393 7.022 1.00 0.00 C ATOM 989 C PHE A 61 7.365 -7.562 8.241 1.00 0.00 C ATOM 990 O PHE A 61 6.656 -7.555 9.248 1.00 0.00 O ATOM 991 CB PHE A 61 5.486 -8.246 6.740 1.00 0.00 C ATOM 992 CG PHE A 61 5.092 -6.864 6.300 1.00 0.00 C ATOM 993 CD1 PHE A 61 5.167 -5.794 7.179 1.00 0.00 C ATOM 994 CD2 PHE A 61 4.648 -6.636 5.008 1.00 0.00 C ATOM 995 CE1 PHE A 61 4.805 -4.522 6.775 1.00 0.00 C ATOM 996 CE2 PHE A 61 4.284 -5.366 4.600 1.00 0.00 C ATOM 997 CZ PHE A 61 4.363 -4.309 5.484 1.00 0.00 C ATOM 0 H PHE A 61 8.033 -10.151 6.574 1.00 0.00 H new ATOM 0 HA PHE A 61 7.545 -8.027 6.162 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.198 -8.960 5.969 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.928 -8.505 7.640 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.512 -5.956 8.190 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.585 -7.459 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.868 -3.696 7.468 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.938 -5.201 3.590 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.079 -3.316 5.167 1.00 0.00 H new