USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=13 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 24 THR OG1 : rot 125:sc= -0.786 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot -84:sc= -2.09 USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.000833 USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.172) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.803 F(o=-2.9,f=-0.8) USER MOD Single : A 35 TYR OH : rot 21:sc= -3.79 USER MOD Single : A 36 GLN : amide:sc= -3.04! C(o=-3!,f=-3.6!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00586) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN :FLIP amide:sc= -2.58! F(o=-4,f=-2.6!) USER MOD Single : A 49 MET CE :methyl -124:sc= -4.58! (180deg=-5.94!) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0894 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.143! F(o=-0.77,f=-0.14!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.68 X(o=-0.68,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.645 -5.895 1.398 1.00 0.00 N ATOM 54 CA LEU A 4 -12.148 -4.961 2.397 1.00 0.00 C ATOM 55 C LEU A 4 -13.068 -4.930 3.610 1.00 0.00 C ATOM 56 O LEU A 4 -14.166 -4.374 3.558 1.00 0.00 O ATOM 57 CB LEU A 4 -12.011 -3.551 1.814 1.00 0.00 C ATOM 58 CG LEU A 4 -11.575 -2.477 2.813 1.00 0.00 C ATOM 59 CD1 LEU A 4 -10.358 -2.940 3.607 1.00 0.00 C ATOM 60 CD2 LEU A 4 -11.280 -1.171 2.092 1.00 0.00 C ATOM 0 HA LEU A 4 -11.162 -5.305 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.290 -3.580 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.968 -3.258 1.383 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.392 -2.307 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.065 -2.161 4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.605 -3.850 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.533 -3.141 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.971 -0.417 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.480 -1.328 1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.177 -0.831 1.574 1.00 0.00 H new ATOM 72 N ASP A 5 -12.611 -5.528 4.701 1.00 0.00 N ATOM 73 CA ASP A 5 -13.388 -5.570 5.934 1.00 0.00 C ATOM 74 C ASP A 5 -13.192 -4.288 6.739 1.00 0.00 C ATOM 75 O ASP A 5 -12.295 -3.497 6.448 1.00 0.00 O ATOM 76 CB ASP A 5 -12.983 -6.784 6.774 1.00 0.00 C ATOM 77 CG ASP A 5 -13.973 -7.927 6.653 1.00 0.00 C ATOM 78 OD1 ASP A 5 -14.646 -8.020 5.605 1.00 0.00 O ATOM 79 OD2 ASP A 5 -14.073 -8.727 7.606 1.00 0.00 O ATOM 0 H ASP A 5 -11.704 -5.992 4.758 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.442 -5.656 5.672 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.997 -7.126 6.461 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.900 -6.488 7.820 1.00 0.00 H new ATOM 84 N PRO A 6 -14.030 -4.064 7.765 1.00 0.00 N ATOM 85 CA PRO A 6 -13.939 -2.867 8.608 1.00 0.00 C ATOM 86 C PRO A 6 -12.702 -2.881 9.501 1.00 0.00 C ATOM 87 O PRO A 6 -12.807 -2.827 10.727 1.00 0.00 O ATOM 88 CB PRO A 6 -15.212 -2.931 9.453 1.00 0.00 C ATOM 89 CG PRO A 6 -15.562 -4.378 9.503 1.00 0.00 C ATOM 90 CD PRO A 6 -15.129 -4.955 8.183 1.00 0.00 C ATOM 0 HA PRO A 6 -13.851 -1.956 8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.044 -2.530 10.452 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -16.014 -2.345 9.005 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.055 -4.874 10.331 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.632 -4.515 9.657 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.793 -5.987 8.286 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.943 -4.956 7.458 1.00 0.00 H new ATOM 98 N VAL A 7 -11.529 -2.949 8.877 1.00 0.00 N ATOM 99 CA VAL A 7 -10.268 -2.966 9.607 1.00 0.00 C ATOM 100 C VAL A 7 -9.090 -3.096 8.649 1.00 0.00 C ATOM 101 O VAL A 7 -8.095 -2.382 8.772 1.00 0.00 O ATOM 102 CB VAL A 7 -10.220 -4.119 10.631 1.00 0.00 C ATOM 103 CG1 VAL A 7 -10.361 -5.463 9.933 1.00 0.00 C ATOM 104 CG2 VAL A 7 -8.933 -4.063 11.441 1.00 0.00 C ATOM 0 H VAL A 7 -11.427 -2.993 7.863 1.00 0.00 H new ATOM 0 HA VAL A 7 -10.197 -2.020 10.144 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.059 -4.003 11.317 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.325 -6.263 10.673 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.314 -5.500 9.405 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.546 -5.590 9.221 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.918 -4.884 12.158 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.077 -4.150 10.771 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.880 -3.114 11.975 1.00 0.00 H new ATOM 114 N GLN A 8 -9.211 -4.008 7.690 1.00 0.00 N ATOM 115 CA GLN A 8 -8.157 -4.225 6.708 1.00 0.00 C ATOM 116 C GLN A 8 -7.873 -2.945 5.924 1.00 0.00 C ATOM 117 O GLN A 8 -6.802 -2.789 5.340 1.00 0.00 O ATOM 118 CB GLN A 8 -8.550 -5.353 5.749 1.00 0.00 C ATOM 119 CG GLN A 8 -7.675 -6.589 5.875 1.00 0.00 C ATOM 120 CD GLN A 8 -8.341 -7.698 6.664 1.00 0.00 C ATOM 121 OE1 GLN A 8 -8.157 -7.811 7.876 1.00 0.00 O ATOM 122 NE2 GLN A 8 -9.123 -8.524 5.979 1.00 0.00 N ATOM 0 H GLN A 8 -10.028 -4.608 7.573 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.249 -4.511 7.240 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -9.587 -5.632 5.934 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.497 -4.983 4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.426 -6.956 4.879 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.737 -6.317 6.359 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.247 -8.394 4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.599 -9.289 6.457 1.00 0.00 H new ATOM 131 N LYS A 9 -8.838 -2.031 5.916 1.00 0.00 N ATOM 132 CA LYS A 9 -8.686 -0.770 5.204 1.00 0.00 C ATOM 133 C LYS A 9 -7.678 0.136 5.906 1.00 0.00 C ATOM 134 O LYS A 9 -7.049 0.986 5.275 1.00 0.00 O ATOM 135 CB LYS A 9 -10.035 -0.056 5.093 1.00 0.00 C ATOM 136 CG LYS A 9 -10.625 0.343 6.435 1.00 0.00 C ATOM 137 CD LYS A 9 -11.476 1.597 6.319 1.00 0.00 C ATOM 138 CE LYS A 9 -10.617 2.839 6.142 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.444 4.071 6.010 1.00 0.00 N ATOM 0 H LYS A 9 -9.732 -2.141 6.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.314 -0.992 4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.915 0.836 4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.739 -0.707 4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.231 -0.475 6.825 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.821 0.513 7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.156 1.500 5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.092 1.704 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.946 2.941 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.991 2.725 5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.822 4.896 5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.066 3.984 5.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.022 4.194 6.866 1.00 0.00 H new ATOM 153 N LEU A 10 -7.535 -0.046 7.216 1.00 0.00 N ATOM 154 CA LEU A 10 -6.610 0.763 8.001 1.00 0.00 C ATOM 155 C LEU A 10 -5.157 0.446 7.652 1.00 0.00 C ATOM 156 O LEU A 10 -4.319 1.344 7.579 1.00 0.00 O ATOM 157 CB LEU A 10 -6.855 0.549 9.501 1.00 0.00 C ATOM 158 CG LEU A 10 -6.174 -0.679 10.114 1.00 0.00 C ATOM 159 CD1 LEU A 10 -4.736 -0.358 10.495 1.00 0.00 C ATOM 160 CD2 LEU A 10 -6.952 -1.168 11.326 1.00 0.00 C ATOM 0 H LEU A 10 -8.047 -0.745 7.754 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.792 1.809 7.757 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.516 1.436 10.037 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.929 0.468 9.668 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.161 -1.474 9.369 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.269 -1.242 10.929 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.183 -0.054 9.606 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.725 0.453 11.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.455 -2.041 11.750 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.995 -0.376 12.074 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.964 -1.438 11.024 1.00 0.00 H new ATOM 172 N PHE A 11 -4.860 -0.834 7.446 1.00 0.00 N ATOM 173 CA PHE A 11 -3.503 -1.251 7.114 1.00 0.00 C ATOM 174 C PHE A 11 -3.149 -0.865 5.682 1.00 0.00 C ATOM 175 O PHE A 11 -2.010 -0.506 5.393 1.00 0.00 O ATOM 176 CB PHE A 11 -3.333 -2.763 7.341 1.00 0.00 C ATOM 177 CG PHE A 11 -3.451 -3.606 6.098 1.00 0.00 C ATOM 178 CD1 PHE A 11 -2.393 -3.705 5.206 1.00 0.00 C ATOM 179 CD2 PHE A 11 -4.617 -4.303 5.828 1.00 0.00 C ATOM 180 CE1 PHE A 11 -2.500 -4.482 4.068 1.00 0.00 C ATOM 181 CE2 PHE A 11 -4.729 -5.081 4.692 1.00 0.00 C ATOM 182 CZ PHE A 11 -3.669 -5.171 3.810 1.00 0.00 C ATOM 0 H PHE A 11 -5.536 -1.595 7.503 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.812 -0.730 7.777 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.357 -2.941 7.792 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.082 -3.095 8.060 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.476 -3.169 5.403 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.449 -4.237 6.514 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.670 -4.550 3.381 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.644 -5.619 4.493 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.754 -5.779 2.921 1.00 0.00 H new ATOM 192 N VAL A 12 -4.131 -0.935 4.793 1.00 0.00 N ATOM 193 CA VAL A 12 -3.915 -0.586 3.396 1.00 0.00 C ATOM 194 C VAL A 12 -3.816 0.925 3.219 1.00 0.00 C ATOM 195 O VAL A 12 -3.241 1.407 2.244 1.00 0.00 O ATOM 196 CB VAL A 12 -5.043 -1.127 2.496 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.712 -0.897 1.029 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.283 -2.603 2.771 1.00 0.00 C ATOM 0 H VAL A 12 -5.082 -1.229 5.014 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.974 -1.048 3.097 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.960 -0.584 2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.520 -1.285 0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.595 0.171 0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.784 -1.412 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.083 -2.968 2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.370 -3.164 2.570 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.568 -2.737 3.814 1.00 0.00 H new ATOM 208 N ASP A 13 -4.380 1.671 4.167 1.00 0.00 N ATOM 209 CA ASP A 13 -4.347 3.127 4.104 1.00 0.00 C ATOM 210 C ASP A 13 -3.231 3.697 4.974 1.00 0.00 C ATOM 211 O ASP A 13 -3.098 4.913 5.103 1.00 0.00 O ATOM 212 CB ASP A 13 -5.695 3.712 4.525 1.00 0.00 C ATOM 213 CG ASP A 13 -5.761 5.214 4.326 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.830 5.655 3.159 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.744 5.948 5.335 1.00 0.00 O ATOM 0 H ASP A 13 -4.862 1.292 4.982 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.146 3.409 3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.490 3.237 3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.877 3.479 5.574 1.00 0.00 H new ATOM 220 N LYS A 14 -2.409 2.819 5.541 1.00 0.00 N ATOM 221 CA LYS A 14 -1.290 3.250 6.358 1.00 0.00 C ATOM 222 C LYS A 14 -0.008 2.805 5.694 1.00 0.00 C ATOM 223 O LYS A 14 1.031 3.452 5.817 1.00 0.00 O ATOM 224 CB LYS A 14 -1.395 2.701 7.786 1.00 0.00 C ATOM 225 CG LYS A 14 -1.110 1.212 7.902 1.00 0.00 C ATOM 226 CD LYS A 14 0.160 0.942 8.693 1.00 0.00 C ATOM 227 CE LYS A 14 1.375 1.565 8.027 1.00 0.00 C ATOM 228 NZ LYS A 14 2.640 1.201 8.724 1.00 0.00 N ATOM 0 H LYS A 14 -2.500 1.807 5.447 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.300 4.337 6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.698 3.244 8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.397 2.899 8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.952 0.717 8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.016 0.781 6.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.053 1.340 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.308 -0.134 8.789 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.426 1.239 6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.266 2.649 8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.445 1.646 8.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.602 1.534 9.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.758 0.168 8.713 1.00 0.00 H new ATOM 242 N ILE A 15 -0.105 1.715 4.946 1.00 0.00 N ATOM 243 CA ILE A 15 1.028 1.217 4.218 1.00 0.00 C ATOM 244 C ILE A 15 1.227 2.064 2.962 1.00 0.00 C ATOM 245 O ILE A 15 2.278 2.041 2.331 1.00 0.00 O ATOM 246 CB ILE A 15 0.847 -0.261 3.840 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.320 -0.422 2.875 1.00 0.00 C ATOM 248 CG2 ILE A 15 0.629 -1.104 5.088 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.431 -1.822 2.330 1.00 0.00 C ATOM 0 H ILE A 15 -0.959 1.168 4.835 1.00 0.00 H new ATOM 0 HA ILE A 15 1.910 1.286 4.855 1.00 0.00 H new ATOM 0 HB ILE A 15 1.754 -0.607 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.247 -0.160 3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.202 0.278 2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.502 -2.149 4.804 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.492 -1.009 5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.264 -0.759 5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.279 -1.881 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.484 -2.078 1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.578 -2.522 3.152 1.00 0.00 H new ATOM 261 N ARG A 16 0.217 2.849 2.613 1.00 0.00 N ATOM 262 CA ARG A 16 0.337 3.720 1.464 1.00 0.00 C ATOM 263 C ARG A 16 0.954 5.041 1.899 1.00 0.00 C ATOM 264 O ARG A 16 1.089 5.968 1.100 1.00 0.00 O ATOM 265 CB ARG A 16 -1.025 3.948 0.803 1.00 0.00 C ATOM 266 CG ARG A 16 -1.959 4.836 1.612 1.00 0.00 C ATOM 267 CD ARG A 16 -3.264 5.089 0.876 1.00 0.00 C ATOM 268 NE ARG A 16 -3.263 6.376 0.184 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.228 7.552 0.807 1.00 0.00 C ATOM 270 NH1 ARG A 16 -3.192 7.608 2.133 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.229 8.676 0.102 1.00 0.00 N ATOM 0 H ARG A 16 -0.677 2.898 3.102 1.00 0.00 H new ATOM 0 HA ARG A 16 0.983 3.247 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.872 4.397 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.506 2.983 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.167 4.366 2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.468 5.786 1.822 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.434 4.290 0.154 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.091 5.059 1.585 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.291 6.373 -0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.191 6.747 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.165 8.512 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.257 8.639 -0.917 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.202 9.577 0.579 1.00 0.00 H new ATOM 285 N GLU A 17 1.322 5.120 3.182 1.00 0.00 N ATOM 286 CA GLU A 17 1.921 6.322 3.730 1.00 0.00 C ATOM 287 C GLU A 17 3.394 6.096 4.085 1.00 0.00 C ATOM 288 O GLU A 17 4.187 7.037 4.105 1.00 0.00 O ATOM 289 CB GLU A 17 1.117 6.775 4.954 1.00 0.00 C ATOM 290 CG GLU A 17 1.936 6.961 6.226 1.00 0.00 C ATOM 291 CD GLU A 17 2.831 8.184 6.171 1.00 0.00 C ATOM 292 OE1 GLU A 17 2.533 9.103 5.379 1.00 0.00 O ATOM 293 OE2 GLU A 17 3.828 8.223 6.921 1.00 0.00 O ATOM 0 H GLU A 17 1.212 4.360 3.854 1.00 0.00 H new ATOM 0 HA GLU A 17 1.893 7.109 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.622 7.717 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.333 6.042 5.147 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.262 7.047 7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.548 6.075 6.392 1.00 0.00 H new ATOM 300 N TYR A 18 3.751 4.850 4.347 1.00 0.00 N ATOM 301 CA TYR A 18 5.128 4.509 4.681 1.00 0.00 C ATOM 302 C TYR A 18 5.880 4.039 3.432 1.00 0.00 C ATOM 303 O TYR A 18 7.102 4.168 3.353 1.00 0.00 O ATOM 304 CB TYR A 18 5.163 3.416 5.761 1.00 0.00 C ATOM 305 CG TYR A 18 5.019 2.039 5.180 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.012 1.795 4.283 1.00 0.00 C ATOM 307 CD2 TYR A 18 5.889 1.004 5.490 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.846 0.581 3.702 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.738 -0.241 4.905 1.00 0.00 C ATOM 310 CZ TYR A 18 4.710 -0.448 4.005 1.00 0.00 C ATOM 311 OH TYR A 18 4.548 -1.681 3.417 1.00 0.00 O ATOM 0 H TYR A 18 3.109 4.057 4.336 1.00 0.00 H new ATOM 0 HA TYR A 18 5.619 5.401 5.070 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.102 3.480 6.310 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.362 3.591 6.479 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.330 2.594 4.031 1.00 0.00 H new ATOM 0 HD2 TYR A 18 6.691 1.171 6.194 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.038 0.421 3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.418 -1.044 5.150 1.00 0.00 H new ATOM 0 HH TYR A 18 3.885 -2.199 3.920 1.00 0.00 H new ATOM 321 N ARG A 19 5.145 3.508 2.448 1.00 0.00 N ATOM 322 CA ARG A 19 5.761 3.046 1.210 1.00 0.00 C ATOM 323 C ARG A 19 5.896 4.216 0.253 1.00 0.00 C ATOM 324 O ARG A 19 6.797 4.262 -0.585 1.00 0.00 O ATOM 325 CB ARG A 19 4.930 1.932 0.570 1.00 0.00 C ATOM 326 CG ARG A 19 5.397 0.533 0.937 1.00 0.00 C ATOM 327 CD ARG A 19 5.867 -0.240 -0.286 1.00 0.00 C ATOM 328 NE ARG A 19 6.831 0.520 -1.077 1.00 0.00 N ATOM 329 CZ ARG A 19 7.649 -0.026 -1.974 1.00 0.00 C ATOM 330 NH1 ARG A 19 7.621 -1.335 -2.198 1.00 0.00 N ATOM 331 NH2 ARG A 19 8.497 0.737 -2.651 1.00 0.00 N ATOM 0 H ARG A 19 4.133 3.390 2.489 1.00 0.00 H new ATOM 0 HA ARG A 19 6.748 2.641 1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.889 2.049 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.962 2.044 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.209 0.598 1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.583 -0.008 1.419 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.319 -1.180 0.031 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.008 -0.493 -0.907 1.00 0.00 H new ATOM 0 HE ARG A 19 6.880 1.529 -0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.970 -1.927 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.250 -1.748 -2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.523 1.743 -2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.123 0.318 -3.338 1.00 0.00 H new ATOM 345 N THR A 20 4.990 5.169 0.408 1.00 0.00 N ATOM 346 CA THR A 20 4.978 6.370 -0.406 1.00 0.00 C ATOM 347 C THR A 20 6.241 7.189 -0.157 1.00 0.00 C ATOM 348 O THR A 20 6.767 7.831 -1.066 1.00 0.00 O ATOM 349 CB THR A 20 3.749 7.196 -0.044 1.00 0.00 C ATOM 350 OG1 THR A 20 3.895 8.544 -0.450 1.00 0.00 O ATOM 351 CG2 THR A 20 3.480 7.179 1.434 1.00 0.00 C ATOM 0 H THR A 20 4.243 5.130 1.102 1.00 0.00 H new ATOM 0 HA THR A 20 4.945 6.095 -1.460 1.00 0.00 H new ATOM 0 HB THR A 20 2.912 6.738 -0.571 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.091 9.048 -0.206 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.596 7.779 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.311 6.153 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.338 7.592 1.965 1.00 0.00 H new ATOM 359 N LYS A 21 6.718 7.164 1.087 1.00 0.00 N ATOM 360 CA LYS A 21 7.915 7.910 1.461 1.00 0.00 C ATOM 361 C LYS A 21 9.172 7.264 0.886 1.00 0.00 C ATOM 362 O LYS A 21 10.100 7.958 0.467 1.00 0.00 O ATOM 363 CB LYS A 21 8.025 8.001 2.985 1.00 0.00 C ATOM 364 CG LYS A 21 7.484 9.301 3.557 1.00 0.00 C ATOM 365 CD LYS A 21 6.035 9.526 3.154 1.00 0.00 C ATOM 366 CE LYS A 21 5.327 10.461 4.121 1.00 0.00 C ATOM 367 NZ LYS A 21 6.153 11.657 4.445 1.00 0.00 N ATOM 0 H LYS A 21 6.294 6.636 1.850 1.00 0.00 H new ATOM 0 HA LYS A 21 7.829 8.914 1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.485 7.165 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.071 7.895 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.562 9.282 4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.094 10.135 3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.997 9.944 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.512 8.570 3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.379 10.781 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.092 9.923 5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.562 12.368 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.935 11.379 5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.539 12.060 3.568 1.00 0.00 H new ATOM 381 N ARG A 22 9.202 5.935 0.871 1.00 0.00 N ATOM 382 CA ARG A 22 10.353 5.207 0.350 1.00 0.00 C ATOM 383 C ARG A 22 10.368 5.213 -1.179 1.00 0.00 C ATOM 384 O ARG A 22 11.404 4.963 -1.795 1.00 0.00 O ATOM 385 CB ARG A 22 10.361 3.767 0.878 1.00 0.00 C ATOM 386 CG ARG A 22 9.342 2.856 0.212 1.00 0.00 C ATOM 387 CD ARG A 22 9.544 1.406 0.618 1.00 0.00 C ATOM 388 NE ARG A 22 10.914 0.956 0.382 1.00 0.00 N ATOM 389 CZ ARG A 22 11.409 -0.190 0.845 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.651 -1.005 1.568 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.665 -0.522 0.582 1.00 0.00 N ATOM 0 H ARG A 22 8.445 5.342 1.212 1.00 0.00 H new ATOM 0 HA ARG A 22 11.254 5.714 0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.356 3.345 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.171 3.784 1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.335 3.174 0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.424 2.947 -0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.301 1.288 1.674 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.854 0.774 0.059 1.00 0.00 H new ATOM 0 HE ARG A 22 11.527 1.555 -0.170 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.683 -0.755 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.036 -1.882 1.920 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.251 0.100 0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.045 -1.400 0.936 1.00 0.00 H new ATOM 405 N GLN A 23 9.218 5.499 -1.787 1.00 0.00 N ATOM 406 CA GLN A 23 9.113 5.537 -3.242 1.00 0.00 C ATOM 407 C GLN A 23 10.210 6.410 -3.846 1.00 0.00 C ATOM 408 O GLN A 23 11.072 5.923 -4.575 1.00 0.00 O ATOM 409 CB GLN A 23 7.740 6.063 -3.663 1.00 0.00 C ATOM 410 CG GLN A 23 6.678 4.979 -3.764 1.00 0.00 C ATOM 411 CD GLN A 23 5.361 5.503 -4.303 1.00 0.00 C ATOM 412 OE1 GLN A 23 4.916 6.641 -3.781 1.00 0.00 O flip ATOM 413 NE2 GLN A 23 4.749 4.892 -5.179 1.00 0.00 N flip ATOM 0 H GLN A 23 8.349 5.707 -1.295 1.00 0.00 H new ATOM 0 HA GLN A 23 9.235 4.520 -3.615 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.413 6.815 -2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.831 6.562 -4.628 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.040 4.180 -4.412 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.515 4.542 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.127 4.021 -5.552 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.864 5.257 -5.532 1.00 0.00 H new ATOM 422 N THR A 24 10.167 7.703 -3.531 1.00 0.00 N ATOM 423 CA THR A 24 11.154 8.658 -4.032 1.00 0.00 C ATOM 424 C THR A 24 11.307 8.559 -5.552 1.00 0.00 C ATOM 425 O THR A 24 10.635 9.273 -6.297 1.00 0.00 O ATOM 426 CB THR A 24 12.505 8.443 -3.344 1.00 0.00 C ATOM 427 OG1 THR A 24 13.007 7.144 -3.612 1.00 0.00 O ATOM 428 CG2 THR A 24 12.445 8.616 -1.842 1.00 0.00 C ATOM 0 H THR A 24 9.455 8.115 -2.928 1.00 0.00 H new ATOM 0 HA THR A 24 10.795 9.660 -3.797 1.00 0.00 H new ATOM 0 HB THR A 24 13.163 9.209 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 24 13.906 7.213 -3.996 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.435 8.450 -1.417 1.00 0.00 H new ATOM 0 HG22 THR A 24 12.113 9.627 -1.605 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.744 7.896 -1.421 1.00 0.00 H new ATOM 436 N SER A 25 12.191 7.674 -6.008 1.00 0.00 N ATOM 437 CA SER A 25 12.422 7.492 -7.437 1.00 0.00 C ATOM 438 C SER A 25 11.400 6.531 -8.035 1.00 0.00 C ATOM 439 O SER A 25 10.869 6.771 -9.119 1.00 0.00 O ATOM 440 CB SER A 25 13.837 6.968 -7.682 1.00 0.00 C ATOM 441 OG SER A 25 14.063 5.759 -6.978 1.00 0.00 O ATOM 0 H SER A 25 12.757 7.073 -5.409 1.00 0.00 H new ATOM 0 HA SER A 25 12.311 8.461 -7.925 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.988 6.805 -8.749 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.565 7.716 -7.368 1.00 0.00 H new ATOM 0 HG SER A 25 14.974 5.444 -7.153 1.00 0.00 H new ATOM 447 N GLY A 26 11.130 5.443 -7.322 1.00 0.00 N ATOM 448 CA GLY A 26 10.172 4.462 -7.798 1.00 0.00 C ATOM 449 C GLY A 26 8.801 5.062 -8.047 1.00 0.00 C ATOM 450 O GLY A 26 8.034 4.554 -8.865 1.00 0.00 O ATOM 0 H GLY A 26 11.558 5.223 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.542 4.015 -8.721 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.086 3.658 -7.067 1.00 0.00 H new ATOM 454 N GLY A 27 8.493 6.144 -7.341 1.00 0.00 N ATOM 455 CA GLY A 27 7.207 6.796 -7.503 1.00 0.00 C ATOM 456 C GLY A 27 7.061 8.024 -6.624 1.00 0.00 C ATOM 457 O GLY A 27 6.398 7.971 -5.588 1.00 0.00 O ATOM 0 H GLY A 27 9.112 6.582 -6.658 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.078 7.083 -8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.412 6.088 -7.267 1.00 0.00 H new ATOM 461 N PRO A 28 7.674 9.155 -7.013 1.00 0.00 N ATOM 462 CA PRO A 28 7.598 10.399 -6.241 1.00 0.00 C ATOM 463 C PRO A 28 6.205 11.019 -6.279 1.00 0.00 C ATOM 464 O PRO A 28 5.791 11.577 -7.294 1.00 0.00 O ATOM 465 CB PRO A 28 8.609 11.313 -6.938 1.00 0.00 C ATOM 466 CG PRO A 28 8.689 10.796 -8.332 1.00 0.00 C ATOM 467 CD PRO A 28 8.484 9.309 -8.235 1.00 0.00 C ATOM 0 HA PRO A 28 7.809 10.236 -5.184 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.281 12.352 -6.920 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.581 11.276 -6.446 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.927 11.255 -8.963 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.655 11.028 -8.779 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.968 8.916 -9.111 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.432 8.777 -8.158 1.00 0.00 H new ATOM 475 N VAL A 29 5.486 10.913 -5.166 1.00 0.00 N ATOM 476 CA VAL A 29 4.138 11.463 -5.074 1.00 0.00 C ATOM 477 C VAL A 29 4.166 12.988 -5.085 1.00 0.00 C ATOM 478 O VAL A 29 4.080 13.628 -4.037 1.00 0.00 O ATOM 479 CB VAL A 29 3.418 10.978 -3.800 1.00 0.00 C ATOM 480 CG1 VAL A 29 1.967 11.436 -3.797 1.00 0.00 C ATOM 481 CG2 VAL A 29 3.504 9.464 -3.679 1.00 0.00 C ATOM 0 H VAL A 29 5.813 10.452 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 29 3.590 11.107 -5.946 1.00 0.00 H new ATOM 0 HB VAL A 29 3.917 11.418 -2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.476 11.084 -2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.929 12.525 -3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.455 11.028 -4.668 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.990 9.142 -2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.034 9.002 -4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.550 9.162 -3.629 1.00 0.00 H new ATOM 491 N ASP A 30 4.284 13.563 -6.277 1.00 0.00 N ATOM 492 CA ASP A 30 4.321 15.013 -6.427 1.00 0.00 C ATOM 493 C ASP A 30 4.392 15.407 -7.899 1.00 0.00 C ATOM 494 O ASP A 30 5.073 16.366 -8.263 1.00 0.00 O ATOM 495 CB ASP A 30 5.518 15.594 -5.673 1.00 0.00 C ATOM 496 CG ASP A 30 6.807 14.856 -5.976 1.00 0.00 C ATOM 497 OD1 ASP A 30 7.102 13.864 -5.275 1.00 0.00 O ATOM 498 OD2 ASP A 30 7.522 15.268 -6.914 1.00 0.00 O ATOM 0 H ASP A 30 4.356 13.047 -7.154 1.00 0.00 H new ATOM 0 HA ASP A 30 3.402 15.420 -6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.634 16.645 -5.937 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.323 15.554 -4.601 1.00 0.00 H new ATOM 503 N ALA A 31 3.684 14.662 -8.742 1.00 0.00 N ATOM 504 CA ALA A 31 3.667 14.934 -10.174 1.00 0.00 C ATOM 505 C ALA A 31 2.347 15.569 -10.595 1.00 0.00 C ATOM 506 O ALA A 31 2.310 16.718 -11.036 1.00 0.00 O ATOM 507 CB ALA A 31 3.913 13.655 -10.957 1.00 0.00 C ATOM 0 H ALA A 31 3.114 13.865 -8.458 1.00 0.00 H new ATOM 0 HA ALA A 31 4.467 15.641 -10.395 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.898 13.873 -12.025 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.885 13.243 -10.685 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.133 12.930 -10.724 1.00 0.00 H new ATOM 513 N GLY A 32 1.262 14.814 -10.453 1.00 0.00 N ATOM 514 CA GLY A 32 -0.048 15.319 -10.820 1.00 0.00 C ATOM 515 C GLY A 32 -1.041 15.233 -9.674 1.00 0.00 C ATOM 516 O GLY A 32 -0.970 16.025 -8.734 1.00 0.00 O ATOM 0 H GLY A 32 1.267 13.861 -10.090 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.042 16.356 -11.142 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.428 14.753 -11.670 1.00 0.00 H new ATOM 520 N PRO A 33 -1.988 14.278 -9.721 1.00 0.00 N ATOM 521 CA PRO A 33 -2.991 14.108 -8.676 1.00 0.00 C ATOM 522 C PRO A 33 -2.527 13.199 -7.555 1.00 0.00 C ATOM 523 O PRO A 33 -3.339 12.573 -6.874 1.00 0.00 O ATOM 524 CB PRO A 33 -4.151 13.477 -9.437 1.00 0.00 C ATOM 525 CG PRO A 33 -3.496 12.643 -10.491 1.00 0.00 C ATOM 526 CD PRO A 33 -2.164 13.289 -10.802 1.00 0.00 C ATOM 0 HA PRO A 33 -3.234 15.046 -8.178 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.773 12.870 -8.780 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.798 14.236 -9.876 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.356 11.620 -10.142 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.118 12.592 -11.385 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.357 12.557 -10.809 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.170 13.766 -11.782 1.00 0.00 H new ATOM 534 N GLU A 34 -1.216 13.117 -7.375 1.00 0.00 N ATOM 535 CA GLU A 34 -0.638 12.270 -6.348 1.00 0.00 C ATOM 536 C GLU A 34 -0.719 10.810 -6.768 1.00 0.00 C ATOM 537 O GLU A 34 0.020 9.973 -6.253 1.00 0.00 O ATOM 538 CB GLU A 34 -1.348 12.474 -5.006 1.00 0.00 C ATOM 539 CG GLU A 34 -1.641 13.932 -4.686 1.00 0.00 C ATOM 540 CD GLU A 34 -1.016 14.382 -3.382 1.00 0.00 C ATOM 541 OE1 GLU A 34 0.171 14.772 -3.395 1.00 0.00 O ATOM 542 OE2 GLU A 34 -1.712 14.346 -2.345 1.00 0.00 O ATOM 0 H GLU A 34 -0.532 13.630 -7.931 1.00 0.00 H new ATOM 0 HA GLU A 34 0.409 12.548 -6.225 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.285 11.917 -5.012 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.732 12.053 -4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.271 14.559 -5.497 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.720 14.079 -4.637 1.00 0.00 H new ATOM 549 N TYR A 35 -1.625 10.511 -7.715 1.00 0.00 N ATOM 550 CA TYR A 35 -1.804 9.150 -8.223 1.00 0.00 C ATOM 551 C TYR A 35 -1.788 8.136 -7.082 1.00 0.00 C ATOM 552 O TYR A 35 -1.489 6.967 -7.285 1.00 0.00 O ATOM 553 CB TYR A 35 -0.678 8.839 -9.196 1.00 0.00 C ATOM 554 CG TYR A 35 0.648 8.896 -8.507 1.00 0.00 C ATOM 555 CD1 TYR A 35 1.036 7.866 -7.673 1.00 0.00 C ATOM 556 CD2 TYR A 35 1.486 9.989 -8.648 1.00 0.00 C ATOM 557 CE1 TYR A 35 2.223 7.907 -6.997 1.00 0.00 C ATOM 558 CE2 TYR A 35 2.690 10.044 -7.971 1.00 0.00 C ATOM 559 CZ TYR A 35 3.055 8.998 -7.145 1.00 0.00 C ATOM 560 OH TYR A 35 4.252 9.046 -6.467 1.00 0.00 O ATOM 0 H TYR A 35 -2.244 11.200 -8.142 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.769 9.083 -8.725 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.827 7.849 -9.627 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.696 9.552 -10.020 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.388 7.010 -7.552 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.197 10.806 -9.293 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.508 7.090 -6.351 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.341 10.898 -8.087 1.00 0.00 H new ATOM 0 HH TYR A 35 4.518 8.139 -6.208 1.00 0.00 H new ATOM 570 N GLN A 36 -2.101 8.606 -5.883 1.00 0.00 N ATOM 571 CA GLN A 36 -2.119 7.767 -4.684 1.00 0.00 C ATOM 572 C GLN A 36 -2.707 6.389 -4.964 1.00 0.00 C ATOM 573 O GLN A 36 -2.375 5.409 -4.298 1.00 0.00 O ATOM 574 CB GLN A 36 -2.930 8.459 -3.594 1.00 0.00 C ATOM 575 CG GLN A 36 -4.160 9.165 -4.137 1.00 0.00 C ATOM 576 CD GLN A 36 -4.104 10.672 -3.963 1.00 0.00 C ATOM 577 OE1 GLN A 36 -4.520 11.424 -4.844 1.00 0.00 O ATOM 578 NE2 GLN A 36 -3.588 11.123 -2.825 1.00 0.00 N ATOM 0 H GLN A 36 -2.350 9.580 -5.709 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.089 7.627 -4.356 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.237 7.722 -2.852 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.297 9.183 -3.081 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.269 8.931 -5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.046 8.779 -3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.254 10.465 -2.120 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.525 12.127 -2.656 1.00 0.00 H new ATOM 587 N GLN A 37 -3.578 6.325 -5.961 1.00 0.00 N ATOM 588 CA GLN A 37 -4.213 5.067 -6.343 1.00 0.00 C ATOM 589 C GLN A 37 -3.221 4.171 -7.076 1.00 0.00 C ATOM 590 O GLN A 37 -3.300 2.945 -7.003 1.00 0.00 O ATOM 591 CB GLN A 37 -5.435 5.330 -7.225 1.00 0.00 C ATOM 592 CG GLN A 37 -6.470 6.232 -6.574 1.00 0.00 C ATOM 593 CD GLN A 37 -7.388 5.480 -5.630 1.00 0.00 C ATOM 594 OE1 GLN A 37 -7.308 5.635 -4.412 1.00 0.00 O ATOM 595 NE2 GLN A 37 -8.268 4.657 -6.191 1.00 0.00 N ATOM 0 H GLN A 37 -3.863 7.128 -6.521 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.540 4.559 -5.436 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.107 5.783 -8.161 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.902 4.378 -7.478 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.962 7.025 -6.026 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.067 6.712 -7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.300 4.559 -7.206 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.912 4.123 -5.607 1.00 0.00 H new ATOM 604 N ASP A 38 -2.278 4.798 -7.767 1.00 0.00 N ATOM 605 CA ASP A 38 -1.253 4.078 -8.500 1.00 0.00 C ATOM 606 C ASP A 38 -0.183 3.582 -7.539 1.00 0.00 C ATOM 607 O ASP A 38 0.385 2.507 -7.723 1.00 0.00 O ATOM 608 CB ASP A 38 -0.637 4.986 -9.568 1.00 0.00 C ATOM 609 CG ASP A 38 -0.706 4.378 -10.955 1.00 0.00 C ATOM 610 OD1 ASP A 38 -0.152 3.276 -11.148 1.00 0.00 O ATOM 611 OD2 ASP A 38 -1.315 5.004 -11.847 1.00 0.00 O ATOM 0 H ASP A 38 -2.205 5.813 -7.833 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.703 3.218 -8.995 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.156 5.945 -9.569 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.404 5.187 -9.314 1.00 0.00 H new ATOM 616 N LEU A 39 0.073 4.371 -6.499 1.00 0.00 N ATOM 617 CA LEU A 39 1.060 4.005 -5.493 1.00 0.00 C ATOM 618 C LEU A 39 0.631 2.726 -4.782 1.00 0.00 C ATOM 619 O LEU A 39 1.466 1.941 -4.331 1.00 0.00 O ATOM 620 CB LEU A 39 1.247 5.154 -4.487 1.00 0.00 C ATOM 621 CG LEU A 39 0.443 5.039 -3.187 1.00 0.00 C ATOM 622 CD1 LEU A 39 1.181 4.171 -2.179 1.00 0.00 C ATOM 623 CD2 LEU A 39 0.168 6.420 -2.606 1.00 0.00 C ATOM 0 H LEU A 39 -0.389 5.265 -6.333 1.00 0.00 H new ATOM 0 HA LEU A 39 2.016 3.823 -5.983 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.305 5.221 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.977 6.089 -4.978 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.512 4.565 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.596 4.100 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.326 3.174 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.151 4.616 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.404 6.319 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.113 6.921 -2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.402 7.010 -3.324 1.00 0.00 H new ATOM 635 N ASP A 40 -0.681 2.521 -4.694 1.00 0.00 N ATOM 636 CA ASP A 40 -1.226 1.336 -4.048 1.00 0.00 C ATOM 637 C ASP A 40 -0.757 0.068 -4.757 1.00 0.00 C ATOM 638 O ASP A 40 -0.697 -1.004 -4.156 1.00 0.00 O ATOM 639 CB ASP A 40 -2.755 1.391 -4.034 1.00 0.00 C ATOM 640 CG ASP A 40 -3.282 2.609 -3.302 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.536 3.173 -2.473 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.441 3.000 -3.557 1.00 0.00 O ATOM 0 H ASP A 40 -1.384 3.162 -5.063 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.863 1.314 -3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.125 1.398 -5.059 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.144 0.489 -3.561 1.00 0.00 H new ATOM 647 N ARG A 41 -0.421 0.194 -6.038 1.00 0.00 N ATOM 648 CA ARG A 41 0.046 -0.950 -6.812 1.00 0.00 C ATOM 649 C ARG A 41 1.337 -1.506 -6.219 1.00 0.00 C ATOM 650 O ARG A 41 1.589 -2.710 -6.271 1.00 0.00 O ATOM 651 CB ARG A 41 0.257 -0.558 -8.280 1.00 0.00 C ATOM 652 CG ARG A 41 1.562 0.179 -8.544 1.00 0.00 C ATOM 653 CD ARG A 41 1.464 1.061 -9.778 1.00 0.00 C ATOM 654 NE ARG A 41 2.349 2.221 -9.693 1.00 0.00 N ATOM 655 CZ ARG A 41 3.662 2.170 -9.903 1.00 0.00 C ATOM 656 NH1 ARG A 41 4.247 1.019 -10.211 1.00 0.00 N ATOM 657 NH2 ARG A 41 4.393 3.271 -9.807 1.00 0.00 N ATOM 0 H ARG A 41 -0.463 1.070 -6.558 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.717 -1.727 -6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.230 -1.459 -8.893 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.574 0.070 -8.600 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.818 0.790 -7.678 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.369 -0.542 -8.674 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.716 0.476 -10.663 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.435 1.398 -9.902 1.00 0.00 H new ATOM 0 HE ARG A 41 1.936 3.124 -9.459 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.690 0.168 -10.288 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.254 0.985 -10.371 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.949 4.159 -9.572 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.399 3.231 -9.968 1.00 0.00 H new ATOM 671 N GLU A 42 2.151 -0.619 -5.652 1.00 0.00 N ATOM 672 CA GLU A 42 3.414 -1.021 -5.045 1.00 0.00 C ATOM 673 C GLU A 42 3.178 -1.668 -3.687 1.00 0.00 C ATOM 674 O GLU A 42 3.757 -2.709 -3.377 1.00 0.00 O ATOM 675 CB GLU A 42 4.341 0.187 -4.897 1.00 0.00 C ATOM 676 CG GLU A 42 5.806 -0.187 -4.741 1.00 0.00 C ATOM 677 CD GLU A 42 6.729 1.008 -4.869 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.490 2.020 -4.175 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.693 0.933 -5.660 1.00 0.00 O ATOM 0 H GLU A 42 1.958 0.381 -5.601 1.00 0.00 H new ATOM 0 HA GLU A 42 3.889 -1.753 -5.699 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.229 0.829 -5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.029 0.770 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.956 -0.655 -3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.070 -0.928 -5.495 1.00 0.00 H new ATOM 686 N LEU A 43 2.313 -1.056 -2.885 1.00 0.00 N ATOM 687 CA LEU A 43 1.994 -1.591 -1.568 1.00 0.00 C ATOM 688 C LEU A 43 1.116 -2.827 -1.707 1.00 0.00 C ATOM 689 O LEU A 43 1.088 -3.687 -0.827 1.00 0.00 O ATOM 690 CB LEU A 43 1.296 -0.532 -0.709 1.00 0.00 C ATOM 691 CG LEU A 43 -0.145 -0.206 -1.109 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.114 -1.226 -0.528 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.511 1.199 -0.656 1.00 0.00 C ATOM 0 H LEU A 43 1.823 -0.194 -3.123 1.00 0.00 H new ATOM 0 HA LEU A 43 2.923 -1.873 -1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.300 -0.869 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.882 0.386 -0.747 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.219 -0.253 -2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.131 -0.973 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.863 -2.219 -0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.042 -1.218 0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.538 1.419 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.418 1.268 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.160 1.919 -1.124 1.00 0.00 H new ATOM 705 N PHE A 44 0.410 -2.914 -2.829 1.00 0.00 N ATOM 706 CA PHE A 44 -0.456 -4.048 -3.100 1.00 0.00 C ATOM 707 C PHE A 44 0.383 -5.297 -3.358 1.00 0.00 C ATOM 708 O PHE A 44 -0.045 -6.415 -3.069 1.00 0.00 O ATOM 709 CB PHE A 44 -1.354 -3.740 -4.304 1.00 0.00 C ATOM 710 CG PHE A 44 -1.975 -4.953 -4.933 1.00 0.00 C ATOM 711 CD1 PHE A 44 -2.547 -5.942 -4.150 1.00 0.00 C ATOM 712 CD2 PHE A 44 -1.984 -5.102 -6.309 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.118 -7.059 -4.729 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.554 -6.216 -6.896 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.122 -7.196 -6.105 1.00 0.00 C ATOM 0 H PHE A 44 0.423 -2.209 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.089 -4.233 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.147 -3.062 -3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.766 -3.215 -5.057 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.547 -5.839 -3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.540 -4.339 -6.931 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.560 -7.824 -4.108 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.555 -6.320 -7.971 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.568 -8.068 -6.561 1.00 0.00 H new ATOM 725 N LYS A 45 1.583 -5.096 -3.897 1.00 0.00 N ATOM 726 CA LYS A 45 2.483 -6.205 -4.184 1.00 0.00 C ATOM 727 C LYS A 45 2.838 -6.957 -2.904 1.00 0.00 C ATOM 728 O LYS A 45 3.122 -8.154 -2.936 1.00 0.00 O ATOM 729 CB LYS A 45 3.757 -5.695 -4.859 1.00 0.00 C ATOM 730 CG LYS A 45 3.527 -5.160 -6.264 1.00 0.00 C ATOM 731 CD LYS A 45 4.708 -5.460 -7.175 1.00 0.00 C ATOM 732 CE LYS A 45 5.607 -4.245 -7.340 1.00 0.00 C ATOM 733 NZ LYS A 45 5.007 -3.230 -8.248 1.00 0.00 N ATOM 0 H LYS A 45 1.952 -4.177 -4.143 1.00 0.00 H new ATOM 0 HA LYS A 45 1.973 -6.891 -4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.193 -4.907 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.485 -6.505 -4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.623 -5.604 -6.680 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.363 -4.083 -6.222 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.285 -6.288 -6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.344 -5.780 -8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.792 -3.795 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.573 -4.559 -7.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.692 -2.465 -8.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.760 -3.677 -9.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.149 -2.837 -7.811 1.00 0.00 H new ATOM 747 N LEU A 46 2.813 -6.247 -1.778 1.00 0.00 N ATOM 748 CA LEU A 46 3.127 -6.848 -0.488 1.00 0.00 C ATOM 749 C LEU A 46 2.186 -8.010 -0.189 1.00 0.00 C ATOM 750 O LEU A 46 2.619 -9.080 0.239 1.00 0.00 O ATOM 751 CB LEU A 46 3.028 -5.800 0.623 1.00 0.00 C ATOM 752 CG LEU A 46 4.323 -5.042 0.920 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.070 -3.936 1.934 1.00 0.00 C ATOM 754 CD2 LEU A 46 5.398 -5.995 1.424 1.00 0.00 C ATOM 0 H LEU A 46 2.578 -5.255 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 46 4.147 -7.229 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.257 -5.078 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.696 -6.293 1.537 1.00 0.00 H new ATOM 0 HG LEU A 46 4.676 -4.587 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.001 -3.406 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.334 -3.238 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.693 -4.371 2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.311 -5.437 1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 46 5.055 -6.480 2.338 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.598 -6.752 0.665 1.00 0.00 H new ATOM 766 N LYS A 47 0.895 -7.790 -0.417 1.00 0.00 N ATOM 767 CA LYS A 47 -0.112 -8.816 -0.172 1.00 0.00 C ATOM 768 C LYS A 47 0.205 -10.092 -0.947 1.00 0.00 C ATOM 769 O LYS A 47 -0.127 -11.194 -0.509 1.00 0.00 O ATOM 770 CB LYS A 47 -1.499 -8.301 -0.559 1.00 0.00 C ATOM 771 CG LYS A 47 -2.623 -9.271 -0.233 1.00 0.00 C ATOM 772 CD LYS A 47 -3.985 -8.669 -0.533 1.00 0.00 C ATOM 773 CE LYS A 47 -4.467 -7.786 0.607 1.00 0.00 C ATOM 774 NZ LYS A 47 -5.404 -8.509 1.511 1.00 0.00 N ATOM 0 H LYS A 47 0.522 -6.909 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.102 -9.050 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.684 -7.358 -0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.513 -8.088 -1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.494 -10.186 -0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.571 -9.549 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.931 -8.083 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.707 -9.467 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.610 -7.433 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.963 -6.905 0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.710 -7.873 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.234 -8.824 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.923 -9.335 1.920 1.00 0.00 H new ATOM 788 N GLN A 48 0.850 -9.935 -2.098 1.00 0.00 N ATOM 789 CA GLN A 48 1.212 -11.076 -2.932 1.00 0.00 C ATOM 790 C GLN A 48 2.402 -11.823 -2.340 1.00 0.00 C ATOM 791 O GLN A 48 2.490 -13.047 -2.438 1.00 0.00 O ATOM 792 CB GLN A 48 1.538 -10.615 -4.353 1.00 0.00 C ATOM 793 CG GLN A 48 0.306 -10.337 -5.199 1.00 0.00 C ATOM 794 CD GLN A 48 -0.642 -9.353 -4.543 1.00 0.00 C ATOM 795 OE1 GLN A 48 -1.528 -9.863 -3.695 1.00 0.00 O flip ATOM 796 NE2 GLN A 48 -0.579 -8.150 -4.793 1.00 0.00 N flip ATOM 0 H GLN A 48 1.133 -9.030 -2.475 1.00 0.00 H new ATOM 0 HA GLN A 48 0.360 -11.755 -2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.146 -9.711 -4.303 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.142 -11.378 -4.844 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.616 -9.946 -6.168 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.220 -11.273 -5.386 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.118 -7.802 -5.451 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.224 -7.501 -4.342 1.00 0.00 H new ATOM 805 N MET A 49 3.311 -11.081 -1.718 1.00 0.00 N ATOM 806 CA MET A 49 4.491 -11.680 -1.100 1.00 0.00 C ATOM 807 C MET A 49 4.135 -12.244 0.268 1.00 0.00 C ATOM 808 O MET A 49 4.686 -13.257 0.698 1.00 0.00 O ATOM 809 CB MET A 49 5.625 -10.654 -0.961 1.00 0.00 C ATOM 810 CG MET A 49 5.493 -9.449 -1.880 1.00 0.00 C ATOM 811 SD MET A 49 7.004 -8.467 -1.963 1.00 0.00 S ATOM 812 CE MET A 49 6.330 -6.810 -1.903 1.00 0.00 C ATOM 0 H MET A 49 3.255 -10.067 -1.628 1.00 0.00 H new ATOM 0 HA MET A 49 4.837 -12.487 -1.746 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.661 -10.307 0.072 1.00 0.00 H new ATOM 0 HB3 MET A 49 6.575 -11.149 -1.164 1.00 0.00 H new ATOM 0 HG2 MET A 49 5.230 -9.789 -2.882 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.674 -8.819 -1.531 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.671 -6.247 -2.772 1.00 0.00 H new ATOM 0 HE2 MET A 49 5.241 -6.860 -1.908 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.667 -6.313 -0.993 1.00 0.00 H new ATOM 822 N TYR A 50 3.202 -11.582 0.941 1.00 0.00 N ATOM 823 CA TYR A 50 2.758 -12.013 2.258 1.00 0.00 C ATOM 824 C TYR A 50 1.848 -13.232 2.146 1.00 0.00 C ATOM 825 O TYR A 50 1.756 -14.038 3.072 1.00 0.00 O ATOM 826 CB TYR A 50 2.028 -10.872 2.968 1.00 0.00 C ATOM 827 CG TYR A 50 2.960 -9.809 3.506 1.00 0.00 C ATOM 828 CD1 TYR A 50 3.896 -10.115 4.485 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.903 -8.503 3.035 1.00 0.00 C ATOM 830 CE1 TYR A 50 4.750 -9.150 4.980 1.00 0.00 C ATOM 831 CE2 TYR A 50 3.756 -7.533 3.525 1.00 0.00 C ATOM 832 CZ TYR A 50 4.677 -7.861 4.498 1.00 0.00 C ATOM 833 OH TYR A 50 5.527 -6.897 4.989 1.00 0.00 O ATOM 0 H TYR A 50 2.738 -10.743 0.594 1.00 0.00 H new ATOM 0 HA TYR A 50 3.634 -12.290 2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.325 -10.412 2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.441 -11.281 3.791 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.957 -11.124 4.865 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.181 -8.242 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.472 -9.404 5.742 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.702 -6.522 3.148 1.00 0.00 H new ATOM 0 HH TYR A 50 5.346 -6.043 4.543 1.00 0.00 H new ATOM 843 N GLY A 51 1.181 -13.364 1.001 1.00 0.00 N ATOM 844 CA GLY A 51 0.295 -14.492 0.788 1.00 0.00 C ATOM 845 C GLY A 51 1.055 -15.778 0.532 1.00 0.00 C ATOM 846 O GLY A 51 0.554 -16.868 0.810 1.00 0.00 O ATOM 0 H GLY A 51 1.240 -12.710 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.345 -14.618 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.358 -14.283 -0.059 1.00 0.00 H new ATOM 850 N LYS A 52 2.268 -15.652 0.002 1.00 0.00 N ATOM 851 CA LYS A 52 3.099 -16.814 -0.290 1.00 0.00 C ATOM 852 C LYS A 52 3.692 -17.395 0.990 1.00 0.00 C ATOM 853 O LYS A 52 3.836 -18.610 1.124 1.00 0.00 O ATOM 854 CB LYS A 52 4.221 -16.434 -1.259 1.00 0.00 C ATOM 855 CG LYS A 52 3.766 -16.333 -2.705 1.00 0.00 C ATOM 856 CD LYS A 52 3.523 -17.706 -3.311 1.00 0.00 C ATOM 857 CE LYS A 52 4.803 -18.302 -3.873 1.00 0.00 C ATOM 858 NZ LYS A 52 4.585 -19.665 -4.430 1.00 0.00 N ATOM 0 H LYS A 52 2.697 -14.757 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 52 2.469 -17.573 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.646 -15.478 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.018 -17.175 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.851 -15.743 -2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.520 -15.805 -3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.113 -18.372 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.778 -17.628 -4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.195 -17.650 -4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.557 -18.348 -3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.482 -20.035 -4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.236 -20.295 -3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.884 -19.619 -5.197 1.00 0.00 H new ATOM 872 N ALA A 53 4.033 -16.518 1.930 1.00 0.00 N ATOM 873 CA ALA A 53 4.609 -16.944 3.200 1.00 0.00 C ATOM 874 C ALA A 53 3.534 -17.069 4.275 1.00 0.00 C ATOM 875 O ALA A 53 3.046 -18.165 4.553 1.00 0.00 O ATOM 876 CB ALA A 53 5.695 -15.974 3.639 1.00 0.00 C ATOM 0 H ALA A 53 3.920 -15.509 1.836 1.00 0.00 H new ATOM 0 HA ALA A 53 5.056 -17.928 3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.116 -16.305 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.481 -15.942 2.885 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.267 -14.979 3.759 1.00 0.00 H new ATOM 882 N ASP A 54 3.165 -15.941 4.878 1.00 0.00 N ATOM 883 CA ASP A 54 2.145 -15.930 5.921 1.00 0.00 C ATOM 884 C ASP A 54 1.878 -14.504 6.406 1.00 0.00 C ATOM 885 O ASP A 54 0.951 -13.846 5.934 1.00 0.00 O ATOM 886 CB ASP A 54 2.568 -16.826 7.089 1.00 0.00 C ATOM 887 CG ASP A 54 1.567 -16.811 8.228 1.00 0.00 C ATOM 888 OD1 ASP A 54 0.362 -16.624 7.957 1.00 0.00 O ATOM 889 OD2 ASP A 54 1.987 -16.986 9.391 1.00 0.00 O ATOM 0 H ASP A 54 3.557 -15.025 4.662 1.00 0.00 H new ATOM 0 HA ASP A 54 1.220 -16.323 5.500 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.691 -17.848 6.732 1.00 0.00 H new ATOM 0 HB3 ASP A 54 3.539 -16.499 7.460 1.00 0.00 H new ATOM 894 N MET A 55 2.694 -14.030 7.348 1.00 0.00 N ATOM 895 CA MET A 55 2.542 -12.680 7.893 1.00 0.00 C ATOM 896 C MET A 55 3.418 -12.490 9.128 1.00 0.00 C ATOM 897 O MET A 55 3.905 -11.391 9.391 1.00 0.00 O ATOM 898 CB MET A 55 1.080 -12.397 8.252 1.00 0.00 C ATOM 899 CG MET A 55 0.400 -13.538 8.993 1.00 0.00 C ATOM 900 SD MET A 55 0.572 -13.403 10.783 1.00 0.00 S ATOM 901 CE MET A 55 -0.377 -14.822 11.322 1.00 0.00 C ATOM 0 H MET A 55 3.467 -14.561 7.750 1.00 0.00 H new ATOM 0 HA MET A 55 2.859 -11.977 7.123 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.034 -11.498 8.866 1.00 0.00 H new ATOM 0 HB3 MET A 55 0.525 -12.187 7.338 1.00 0.00 H new ATOM 0 HG2 MET A 55 -0.659 -13.555 8.734 1.00 0.00 H new ATOM 0 HG3 MET A 55 0.824 -14.486 8.661 1.00 0.00 H new ATOM 0 HE1 MET A 55 -0.365 -14.875 12.411 1.00 0.00 H new ATOM 0 HE2 MET A 55 -1.406 -14.725 10.974 1.00 0.00 H new ATOM 0 HE3 MET A 55 0.061 -15.731 10.909 1.00 0.00 H new ATOM 911 N ASN A 56 3.613 -13.567 9.884 1.00 0.00 N ATOM 912 CA ASN A 56 4.428 -13.517 11.092 1.00 0.00 C ATOM 913 C ASN A 56 5.912 -13.625 10.753 1.00 0.00 C ATOM 914 O ASN A 56 6.609 -14.513 11.242 1.00 0.00 O ATOM 915 CB ASN A 56 4.025 -14.640 12.051 1.00 0.00 C ATOM 916 CG ASN A 56 4.579 -14.435 13.446 1.00 0.00 C ATOM 917 OD1 ASN A 56 3.704 -14.482 14.443 1.00 0.00 O flip ATOM 918 ND2 ASN A 56 5.781 -14.237 13.627 1.00 0.00 N flip ATOM 0 H ASN A 56 3.217 -14.485 9.680 1.00 0.00 H new ATOM 0 HA ASN A 56 4.256 -12.557 11.578 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.938 -14.699 12.100 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.379 -15.593 11.659 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.419 -14.209 12.831 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.139 -14.101 14.572 1.00 0.00 H new ATOM 925 N THR A 57 6.387 -12.712 9.914 1.00 0.00 N ATOM 926 CA THR A 57 7.788 -12.701 9.508 1.00 0.00 C ATOM 927 C THR A 57 8.332 -11.276 9.471 1.00 0.00 C ATOM 928 O THR A 57 9.424 -11.005 9.971 1.00 0.00 O ATOM 929 CB THR A 57 7.949 -13.356 8.136 1.00 0.00 C ATOM 930 OG1 THR A 57 9.267 -13.183 7.648 1.00 0.00 O ATOM 931 CG2 THR A 57 6.999 -12.804 7.094 1.00 0.00 C ATOM 0 H THR A 57 5.823 -11.969 9.501 1.00 0.00 H new ATOM 0 HA THR A 57 8.358 -13.270 10.243 1.00 0.00 H new ATOM 0 HB THR A 57 7.721 -14.410 8.292 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.350 -13.611 6.770 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.166 -13.312 6.144 1.00 0.00 H new ATOM 0 HG22 THR A 57 5.971 -12.967 7.417 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.176 -11.736 6.970 1.00 0.00 H new ATOM 939 N PHE A 58 7.564 -10.369 8.874 1.00 0.00 N ATOM 940 CA PHE A 58 7.971 -8.973 8.772 1.00 0.00 C ATOM 941 C PHE A 58 7.096 -8.083 9.654 1.00 0.00 C ATOM 942 O PHE A 58 5.882 -8.273 9.729 1.00 0.00 O ATOM 943 CB PHE A 58 7.890 -8.504 7.318 1.00 0.00 C ATOM 944 CG PHE A 58 9.046 -8.962 6.475 1.00 0.00 C ATOM 945 CD1 PHE A 58 10.300 -8.395 6.628 1.00 0.00 C ATOM 946 CD2 PHE A 58 8.876 -9.961 5.529 1.00 0.00 C ATOM 947 CE1 PHE A 58 11.365 -8.814 5.853 1.00 0.00 C ATOM 948 CE2 PHE A 58 9.938 -10.385 4.751 1.00 0.00 C ATOM 949 CZ PHE A 58 11.183 -9.811 4.914 1.00 0.00 C ATOM 0 H PHE A 58 6.658 -10.576 8.454 1.00 0.00 H new ATOM 0 HA PHE A 58 9.002 -8.895 9.118 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.962 -8.870 6.878 1.00 0.00 H new ATOM 0 HB3 PHE A 58 7.845 -7.415 7.298 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.448 -7.616 7.362 1.00 0.00 H new ATOM 0 HD2 PHE A 58 7.904 -10.413 5.398 1.00 0.00 H new ATOM 0 HE1 PHE A 58 12.338 -8.363 5.981 1.00 0.00 H new ATOM 0 HE2 PHE A 58 9.794 -11.164 4.017 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.014 -10.141 4.308 1.00 0.00 H new ATOM 959 N PRO A 59 7.704 -7.097 10.340 1.00 0.00 N ATOM 960 CA PRO A 59 6.980 -6.181 11.219 1.00 0.00 C ATOM 961 C PRO A 59 6.370 -4.996 10.473 1.00 0.00 C ATOM 962 O PRO A 59 5.892 -4.045 11.092 1.00 0.00 O ATOM 963 CB PRO A 59 8.072 -5.706 12.171 1.00 0.00 C ATOM 964 CG PRO A 59 9.311 -5.701 11.341 1.00 0.00 C ATOM 965 CD PRO A 59 9.150 -6.799 10.317 1.00 0.00 C ATOM 0 HA PRO A 59 6.131 -6.662 11.705 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.853 -4.713 12.564 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.170 -6.373 13.028 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.448 -4.735 10.855 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.192 -5.874 11.959 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.475 -6.474 9.329 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.743 -7.676 10.575 1.00 0.00 H new ATOM 973 N ASN A 60 6.386 -5.054 9.144 1.00 0.00 N ATOM 974 CA ASN A 60 5.831 -3.979 8.329 1.00 0.00 C ATOM 975 C ASN A 60 4.314 -3.933 8.462 1.00 0.00 C ATOM 976 O ASN A 60 3.752 -2.952 8.950 1.00 0.00 O ATOM 977 CB ASN A 60 6.221 -4.169 6.861 1.00 0.00 C ATOM 978 CG ASN A 60 7.530 -3.486 6.517 1.00 0.00 C ATOM 979 OD1 ASN A 60 7.666 -2.877 5.456 1.00 0.00 O ATOM 980 ND2 ASN A 60 8.503 -3.583 7.416 1.00 0.00 N ATOM 0 H ASN A 60 6.776 -5.831 8.611 1.00 0.00 H new ATOM 0 HA ASN A 60 6.241 -3.034 8.685 1.00 0.00 H new ATOM 0 HB2 ASN A 60 6.302 -5.234 6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 60 5.430 -3.774 6.224 1.00 0.00 H new ATOM 0 HD21 ASN A 60 9.406 -3.143 7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 60 8.347 -4.098 8.283 1.00 0.00 H new ATOM 987 N PHE A 61 3.658 -5.004 8.029 1.00 0.00 N ATOM 988 CA PHE A 61 2.204 -5.090 8.104 1.00 0.00 C ATOM 989 C PHE A 61 1.775 -5.995 9.260 1.00 0.00 C ATOM 990 O PHE A 61 0.835 -6.779 9.137 1.00 0.00 O ATOM 991 CB PHE A 61 1.628 -5.587 6.768 1.00 0.00 C ATOM 992 CG PHE A 61 1.597 -7.087 6.603 1.00 0.00 C ATOM 993 CD1 PHE A 61 2.580 -7.890 7.164 1.00 0.00 C ATOM 994 CD2 PHE A 61 0.579 -7.689 5.883 1.00 0.00 C ATOM 995 CE1 PHE A 61 2.545 -9.262 7.009 1.00 0.00 C ATOM 996 CE2 PHE A 61 0.539 -9.061 5.725 1.00 0.00 C ATOM 997 CZ PHE A 61 1.523 -9.849 6.288 1.00 0.00 C ATOM 0 H PHE A 61 4.109 -5.824 7.623 1.00 0.00 H new ATOM 0 HA PHE A 61 1.806 -4.093 8.296 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.613 -5.204 6.663 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.215 -5.160 5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.382 -7.437 7.728 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.193 -7.078 5.439 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.316 -9.876 7.451 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -0.262 -9.517 5.161 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.494 -10.922 6.165 1.00 0.00 H new