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 8 GLN : amide:sc=-0.00314 K(o=0.8,f=-3.4) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -111:sc= 0.804 (180deg=-0.711) USER MOD Set 2.1: A 23 GLN : amide:sc= -1.43 K(o=-1.3,f=0.6) USER MOD Set 2.2: A 35 TYR OH : rot 180:sc= 0.123 USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0201) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= -1.16! (180deg=-1.2!) USER MOD Single : A 18 TYR OH : rot -15:sc= 0.013 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -46:sc= 0.795 USER MOD Single : A 25 SER OG : rot 18:sc= 0.023 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -4.88 K(o=-4.9,f=-3.4!) USER MOD Single : A 49 MET CE :methyl -117:sc= -5.65! (180deg=-6.44!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00285) USER MOD Single : A 55 MET CE :methyl -149:sc= -0.336 (180deg=-1.37!) USER MOD Single : A 56 ASN : amide:sc= -0.805 X(o=-0.8,f=-0.63) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.987 K(o=-0.99,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.196 -7.844 4.962 1.00 0.00 N ATOM 54 CA LEU A 4 -11.065 -8.747 5.144 1.00 0.00 C ATOM 55 C LEU A 4 -10.905 -9.124 6.614 1.00 0.00 C ATOM 56 O LEU A 4 -10.952 -10.301 6.974 1.00 0.00 O ATOM 57 CB LEU A 4 -9.765 -8.111 4.624 1.00 0.00 C ATOM 58 CG LEU A 4 -9.829 -6.610 4.310 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.527 -5.784 5.553 1.00 0.00 C ATOM 60 CD2 LEU A 4 -8.858 -6.262 3.191 1.00 0.00 C ATOM 0 HA LEU A 4 -11.266 -9.651 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.982 -8.274 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.462 -8.639 3.720 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.840 -6.372 3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.578 -4.723 5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.259 -6.012 6.328 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.528 -6.024 5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.914 -5.194 2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.844 -6.518 3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.120 -6.824 2.294 1.00 0.00 H new ATOM 72 N ASP A 5 -10.714 -8.113 7.456 1.00 0.00 N ATOM 73 CA ASP A 5 -10.542 -8.317 8.891 1.00 0.00 C ATOM 74 C ASP A 5 -10.045 -7.033 9.547 1.00 0.00 C ATOM 75 O ASP A 5 -9.665 -6.084 8.859 1.00 0.00 O ATOM 76 CB ASP A 5 -9.554 -9.457 9.162 1.00 0.00 C ATOM 77 CG ASP A 5 -10.247 -10.722 9.632 1.00 0.00 C ATOM 78 OD1 ASP A 5 -11.254 -10.610 10.364 1.00 0.00 O ATOM 79 OD2 ASP A 5 -9.785 -11.822 9.267 1.00 0.00 O ATOM 0 H ASP A 5 -10.674 -7.136 7.166 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.508 -8.587 9.317 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.991 -9.670 8.253 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.834 -9.139 9.916 1.00 0.00 H new ATOM 84 N PRO A 6 -10.039 -6.979 10.888 1.00 0.00 N ATOM 85 CA PRO A 6 -9.584 -5.797 11.623 1.00 0.00 C ATOM 86 C PRO A 6 -8.064 -5.654 11.609 1.00 0.00 C ATOM 87 O PRO A 6 -7.425 -5.612 12.660 1.00 0.00 O ATOM 88 CB PRO A 6 -10.086 -6.056 13.044 1.00 0.00 C ATOM 89 CG PRO A 6 -10.128 -7.540 13.162 1.00 0.00 C ATOM 90 CD PRO A 6 -10.475 -8.061 11.792 1.00 0.00 C ATOM 0 HA PRO A 6 -9.958 -4.872 11.185 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.419 -5.618 13.786 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -11.071 -5.618 13.203 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.167 -7.931 13.495 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -10.871 -7.851 13.896 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.958 -8.996 11.576 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.543 -8.257 11.696 1.00 0.00 H new ATOM 98 N VAL A 7 -7.491 -5.579 10.411 1.00 0.00 N ATOM 99 CA VAL A 7 -6.048 -5.436 10.263 1.00 0.00 C ATOM 100 C VAL A 7 -5.652 -5.331 8.794 1.00 0.00 C ATOM 101 O VAL A 7 -4.874 -4.455 8.416 1.00 0.00 O ATOM 102 CB VAL A 7 -5.292 -6.612 10.914 1.00 0.00 C ATOM 103 CG1 VAL A 7 -5.669 -7.929 10.251 1.00 0.00 C ATOM 104 CG2 VAL A 7 -3.789 -6.384 10.851 1.00 0.00 C ATOM 0 H VAL A 7 -8.004 -5.615 9.530 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.769 -4.515 10.774 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.584 -6.667 11.963 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.124 -8.745 10.726 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.741 -8.097 10.359 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.413 -7.890 9.192 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.274 -7.225 11.315 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.477 -6.298 9.810 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.538 -5.466 11.382 1.00 0.00 H new ATOM 114 N GLN A 8 -6.195 -6.219 7.966 1.00 0.00 N ATOM 115 CA GLN A 8 -5.893 -6.204 6.539 1.00 0.00 C ATOM 116 C GLN A 8 -6.193 -4.828 5.953 1.00 0.00 C ATOM 117 O GLN A 8 -5.526 -4.378 5.022 1.00 0.00 O ATOM 118 CB GLN A 8 -6.700 -7.281 5.809 1.00 0.00 C ATOM 119 CG GLN A 8 -5.855 -8.443 5.316 1.00 0.00 C ATOM 120 CD GLN A 8 -6.265 -8.919 3.935 1.00 0.00 C ATOM 121 OE1 GLN A 8 -5.730 -8.463 2.924 1.00 0.00 O ATOM 122 NE2 GLN A 8 -7.221 -9.839 3.887 1.00 0.00 N ATOM 0 H GLN A 8 -6.842 -6.953 8.256 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.833 -6.419 6.405 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.471 -7.662 6.478 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.211 -6.828 4.959 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.807 -8.143 5.296 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.936 -9.271 6.020 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.636 -10.189 4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.540 -10.196 2.987 1.00 0.00 H new ATOM 131 N LYS A 9 -7.190 -4.159 6.524 1.00 0.00 N ATOM 132 CA LYS A 9 -7.570 -2.827 6.079 1.00 0.00 C ATOM 133 C LYS A 9 -6.593 -1.802 6.637 1.00 0.00 C ATOM 134 O LYS A 9 -6.238 -0.831 5.968 1.00 0.00 O ATOM 135 CB LYS A 9 -8.997 -2.499 6.530 1.00 0.00 C ATOM 136 CG LYS A 9 -9.147 -2.369 8.038 1.00 0.00 C ATOM 137 CD LYS A 9 -8.908 -0.942 8.501 1.00 0.00 C ATOM 138 CE LYS A 9 -10.216 -0.209 8.749 1.00 0.00 C ATOM 139 NZ LYS A 9 -10.875 -0.659 10.007 1.00 0.00 N ATOM 0 H LYS A 9 -7.749 -4.520 7.297 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.538 -2.795 4.990 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.312 -1.567 6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.670 -3.279 6.173 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.147 -2.686 8.334 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.442 -3.036 8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.315 -0.950 9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.327 -0.407 7.749 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.027 0.863 8.802 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.889 -0.373 7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.904 -0.534 9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.661 -1.663 10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.521 -0.095 10.806 1.00 0.00 H new ATOM 153 N LEU A 10 -6.148 -2.043 7.865 1.00 0.00 N ATOM 154 CA LEU A 10 -5.193 -1.164 8.522 1.00 0.00 C ATOM 155 C LEU A 10 -3.875 -1.159 7.754 1.00 0.00 C ATOM 156 O LEU A 10 -3.137 -0.173 7.768 1.00 0.00 O ATOM 157 CB LEU A 10 -4.968 -1.621 9.968 1.00 0.00 C ATOM 158 CG LEU A 10 -3.742 -1.023 10.663 1.00 0.00 C ATOM 159 CD1 LEU A 10 -3.955 -0.972 12.167 1.00 0.00 C ATOM 160 CD2 LEU A 10 -2.494 -1.827 10.325 1.00 0.00 C ATOM 0 H LEU A 10 -6.436 -2.844 8.426 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.593 -0.150 8.535 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.854 -1.371 10.552 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.876 -2.707 9.978 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.602 -0.004 10.302 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.074 -0.544 12.645 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.825 -0.354 12.391 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.119 -1.981 12.546 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.632 -1.388 10.827 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.623 -2.857 10.658 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.333 -1.812 9.247 1.00 0.00 H new ATOM 172 N PHE A 11 -3.590 -2.272 7.083 1.00 0.00 N ATOM 173 CA PHE A 11 -2.368 -2.407 6.304 1.00 0.00 C ATOM 174 C PHE A 11 -2.360 -1.436 5.136 1.00 0.00 C ATOM 175 O PHE A 11 -1.443 -0.629 4.998 1.00 0.00 O ATOM 176 CB PHE A 11 -2.223 -3.842 5.797 1.00 0.00 C ATOM 177 CG PHE A 11 -0.811 -4.345 5.819 1.00 0.00 C ATOM 178 CD1 PHE A 11 0.223 -3.548 5.362 1.00 0.00 C ATOM 179 CD2 PHE A 11 -0.520 -5.611 6.297 1.00 0.00 C ATOM 180 CE1 PHE A 11 1.527 -4.005 5.380 1.00 0.00 C ATOM 181 CE2 PHE A 11 0.782 -6.075 6.319 1.00 0.00 C ATOM 182 CZ PHE A 11 1.807 -5.270 5.860 1.00 0.00 C ATOM 0 H PHE A 11 -4.193 -3.095 7.065 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.523 -2.171 6.950 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.844 -4.499 6.407 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.605 -3.899 4.778 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.009 -2.558 4.987 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.319 -6.243 6.657 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.326 -3.374 5.019 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.998 -7.065 6.694 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.825 -5.629 5.876 1.00 0.00 H new ATOM 192 N VAL A 12 -3.391 -1.505 4.301 1.00 0.00 N ATOM 193 CA VAL A 12 -3.492 -0.611 3.155 1.00 0.00 C ATOM 194 C VAL A 12 -3.386 0.841 3.607 1.00 0.00 C ATOM 195 O VAL A 12 -2.975 1.713 2.843 1.00 0.00 O ATOM 196 CB VAL A 12 -4.816 -0.820 2.398 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.912 0.121 1.204 1.00 0.00 C ATOM 198 CG2 VAL A 12 -4.952 -2.269 1.953 1.00 0.00 C ATOM 0 H VAL A 12 -4.163 -2.165 4.395 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.668 -0.843 2.480 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.637 -0.589 3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.856 -0.045 0.685 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.865 1.154 1.550 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.084 -0.071 0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.894 -2.399 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.123 -2.527 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.937 -2.921 2.827 1.00 0.00 H new ATOM 208 N ASP A 13 -3.741 1.086 4.865 1.00 0.00 N ATOM 209 CA ASP A 13 -3.668 2.423 5.431 1.00 0.00 C ATOM 210 C ASP A 13 -2.337 2.629 6.150 1.00 0.00 C ATOM 211 O ASP A 13 -2.175 3.588 6.903 1.00 0.00 O ATOM 212 CB ASP A 13 -4.830 2.658 6.398 1.00 0.00 C ATOM 213 CG ASP A 13 -4.901 4.094 6.878 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.500 4.929 6.168 1.00 0.00 O ATOM 215 OD2 ASP A 13 -4.355 4.385 7.963 1.00 0.00 O ATOM 0 H ASP A 13 -4.082 0.373 5.510 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.739 3.144 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.767 2.395 5.907 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.724 1.995 7.257 1.00 0.00 H new ATOM 220 N LYS A 14 -1.380 1.736 5.896 1.00 0.00 N ATOM 221 CA LYS A 14 -0.064 1.837 6.499 1.00 0.00 C ATOM 222 C LYS A 14 0.950 2.091 5.407 1.00 0.00 C ATOM 223 O LYS A 14 1.879 2.881 5.576 1.00 0.00 O ATOM 224 CB LYS A 14 0.282 0.563 7.269 1.00 0.00 C ATOM 225 CG LYS A 14 1.276 0.785 8.398 1.00 0.00 C ATOM 226 CD LYS A 14 1.724 -0.531 9.011 1.00 0.00 C ATOM 227 CE LYS A 14 2.643 -1.298 8.074 1.00 0.00 C ATOM 228 NZ LYS A 14 4.080 -1.054 8.381 1.00 0.00 N ATOM 0 H LYS A 14 -1.498 0.936 5.275 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.053 2.662 7.211 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.633 0.137 7.680 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.691 -0.171 6.575 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.144 1.325 8.020 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.822 1.410 9.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.240 -0.338 9.952 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.851 -1.140 9.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.432 -2.365 8.151 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.437 -1.006 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.673 -1.568 7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.281 -0.036 8.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.291 -1.388 9.343 1.00 0.00 H new ATOM 242 N ILE A 15 0.739 1.448 4.265 1.00 0.00 N ATOM 243 CA ILE A 15 1.624 1.653 3.137 1.00 0.00 C ATOM 244 C ILE A 15 1.356 3.029 2.530 1.00 0.00 C ATOM 245 O ILE A 15 2.167 3.569 1.780 1.00 0.00 O ATOM 246 CB ILE A 15 1.489 0.570 2.037 1.00 0.00 C ATOM 247 CG1 ILE A 15 0.087 -0.055 2.033 1.00 0.00 C ATOM 248 CG2 ILE A 15 2.566 -0.496 2.211 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.006 -1.355 2.801 1.00 0.00 C ATOM 0 H ILE A 15 -0.025 0.792 4.101 1.00 0.00 H new ATOM 0 HA ILE A 15 2.642 1.583 3.520 1.00 0.00 H new ATOM 0 HB ILE A 15 1.631 1.050 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.619 0.658 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.219 -0.231 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.460 -1.251 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.550 -0.034 2.137 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.458 -0.966 3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.027 -1.734 2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.674 -2.086 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.267 -1.183 3.842 1.00 0.00 H new ATOM 261 N ARG A 16 0.226 3.620 2.880 1.00 0.00 N ATOM 262 CA ARG A 16 -0.093 4.942 2.389 1.00 0.00 C ATOM 263 C ARG A 16 0.434 5.985 3.365 1.00 0.00 C ATOM 264 O ARG A 16 0.187 7.180 3.205 1.00 0.00 O ATOM 265 CB ARG A 16 -1.601 5.105 2.190 1.00 0.00 C ATOM 266 CG ARG A 16 -1.972 6.264 1.280 1.00 0.00 C ATOM 267 CD ARG A 16 -3.480 6.395 1.133 1.00 0.00 C ATOM 268 NE ARG A 16 -4.135 6.652 2.413 1.00 0.00 N ATOM 269 CZ ARG A 16 -5.436 6.468 2.630 1.00 0.00 C ATOM 270 NH1 ARG A 16 -6.222 6.027 1.657 1.00 0.00 N ATOM 271 NH2 ARG A 16 -5.951 6.727 3.825 1.00 0.00 N ATOM 0 H ARG A 16 -0.476 3.208 3.495 1.00 0.00 H new ATOM 0 HA ARG A 16 0.385 5.082 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.006 4.183 1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.074 5.251 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.563 7.190 1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.521 6.117 0.299 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.708 7.205 0.440 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.882 5.481 0.697 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.563 6.992 3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.831 5.827 0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.218 5.888 1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.351 7.067 4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.947 6.586 3.992 1.00 0.00 H new ATOM 285 N GLU A 17 1.166 5.518 4.381 1.00 0.00 N ATOM 286 CA GLU A 17 1.732 6.406 5.382 1.00 0.00 C ATOM 287 C GLU A 17 3.257 6.433 5.304 1.00 0.00 C ATOM 288 O GLU A 17 3.894 7.386 5.752 1.00 0.00 O ATOM 289 CB GLU A 17 1.292 5.975 6.778 1.00 0.00 C ATOM 290 CG GLU A 17 -0.150 5.499 6.842 1.00 0.00 C ATOM 291 CD GLU A 17 -0.676 5.423 8.262 1.00 0.00 C ATOM 292 OE1 GLU A 17 -0.524 4.357 8.895 1.00 0.00 O ATOM 293 OE2 GLU A 17 -1.241 6.429 8.741 1.00 0.00 O ATOM 0 H GLU A 17 1.376 4.530 4.526 1.00 0.00 H new ATOM 0 HA GLU A 17 1.364 7.412 5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.946 5.175 7.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.420 6.812 7.465 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.778 6.175 6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.225 4.516 6.377 1.00 0.00 H new ATOM 300 N TYR A 18 3.831 5.396 4.716 1.00 0.00 N ATOM 301 CA TYR A 18 5.275 5.310 4.557 1.00 0.00 C ATOM 302 C TYR A 18 5.672 5.715 3.137 1.00 0.00 C ATOM 303 O TYR A 18 6.770 6.221 2.911 1.00 0.00 O ATOM 304 CB TYR A 18 5.757 3.882 4.855 1.00 0.00 C ATOM 305 CG TYR A 18 5.636 2.987 3.659 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.427 2.894 3.025 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.708 2.269 3.151 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.254 2.119 1.922 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.552 1.477 2.027 1.00 0.00 C ATOM 310 CZ TYR A 18 5.318 1.405 1.411 1.00 0.00 C ATOM 311 OH TYR A 18 5.152 0.618 0.293 1.00 0.00 O ATOM 0 H TYR A 18 3.318 4.599 4.339 1.00 0.00 H new ATOM 0 HA TYR A 18 5.748 5.993 5.263 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.796 3.911 5.182 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.175 3.467 5.678 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.587 3.452 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.671 2.328 3.636 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.286 2.062 1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.389 0.919 1.634 1.00 0.00 H new ATOM 0 HH TYR A 18 4.196 0.482 0.128 1.00 0.00 H new ATOM 321 N ARG A 19 4.759 5.507 2.184 1.00 0.00 N ATOM 322 CA ARG A 19 5.016 5.872 0.799 1.00 0.00 C ATOM 323 C ARG A 19 4.694 7.341 0.606 1.00 0.00 C ATOM 324 O ARG A 19 5.290 8.026 -0.224 1.00 0.00 O ATOM 325 CB ARG A 19 4.180 5.013 -0.150 1.00 0.00 C ATOM 326 CG ARG A 19 4.940 4.563 -1.388 1.00 0.00 C ATOM 327 CD ARG A 19 5.270 3.079 -1.335 1.00 0.00 C ATOM 328 NE ARG A 19 5.778 2.587 -2.614 1.00 0.00 N ATOM 329 CZ ARG A 19 6.504 1.478 -2.748 1.00 0.00 C ATOM 330 NH1 ARG A 19 6.807 0.742 -1.686 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.927 1.105 -3.948 1.00 0.00 N ATOM 0 H ARG A 19 3.843 5.090 2.350 1.00 0.00 H new ATOM 0 HA ARG A 19 6.067 5.697 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.823 4.134 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.300 5.577 -0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.345 4.772 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.862 5.138 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.012 2.900 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.377 2.518 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 19 5.564 3.125 -3.454 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.484 1.024 -0.761 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.363 -0.106 -1.795 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.697 1.667 -4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.483 0.256 -4.052 1.00 0.00 H new ATOM 345 N THR A 20 3.753 7.819 1.411 1.00 0.00 N ATOM 346 CA THR A 20 3.342 9.210 1.381 1.00 0.00 C ATOM 347 C THR A 20 4.529 10.110 1.705 1.00 0.00 C ATOM 348 O THR A 20 4.672 11.197 1.143 1.00 0.00 O ATOM 349 CB THR A 20 2.234 9.422 2.408 1.00 0.00 C ATOM 350 OG1 THR A 20 2.134 10.784 2.786 1.00 0.00 O ATOM 351 CG2 THR A 20 2.459 8.606 3.650 1.00 0.00 C ATOM 0 H THR A 20 3.257 7.253 2.099 1.00 0.00 H new ATOM 0 HA THR A 20 2.974 9.462 0.386 1.00 0.00 H new ATOM 0 HB THR A 20 1.310 9.102 1.926 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.415 10.889 3.443 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.648 8.786 4.355 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.486 7.548 3.390 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.407 8.892 4.106 1.00 0.00 H new ATOM 359 N LYS A 21 5.382 9.645 2.620 1.00 0.00 N ATOM 360 CA LYS A 21 6.560 10.406 3.024 1.00 0.00 C ATOM 361 C LYS A 21 7.440 10.732 1.821 1.00 0.00 C ATOM 362 O LYS A 21 8.138 11.746 1.807 1.00 0.00 O ATOM 363 CB LYS A 21 7.366 9.623 4.063 1.00 0.00 C ATOM 364 CG LYS A 21 6.656 9.475 5.398 1.00 0.00 C ATOM 365 CD LYS A 21 6.549 10.807 6.122 1.00 0.00 C ATOM 366 CE LYS A 21 5.217 10.945 6.842 1.00 0.00 C ATOM 367 NZ LYS A 21 4.239 11.745 6.053 1.00 0.00 N ATOM 0 H LYS A 21 5.277 8.747 3.093 1.00 0.00 H new ATOM 0 HA LYS A 21 6.221 11.343 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.588 8.632 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.321 10.124 4.222 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.659 9.066 5.238 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.196 8.763 6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.363 10.898 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.663 11.621 5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.804 9.955 7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.375 11.418 7.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.344 11.816 6.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.621 12.698 5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.068 11.280 5.139 1.00 0.00 H new ATOM 381 N ARG A 22 7.402 9.866 0.813 1.00 0.00 N ATOM 382 CA ARG A 22 8.194 10.064 -0.395 1.00 0.00 C ATOM 383 C ARG A 22 7.677 11.254 -1.199 1.00 0.00 C ATOM 384 O ARG A 22 8.424 11.877 -1.954 1.00 0.00 O ATOM 385 CB ARG A 22 8.172 8.801 -1.258 1.00 0.00 C ATOM 386 CG ARG A 22 8.964 7.646 -0.667 1.00 0.00 C ATOM 387 CD ARG A 22 8.499 6.311 -1.225 1.00 0.00 C ATOM 388 NE ARG A 22 9.603 5.367 -1.378 1.00 0.00 N ATOM 389 CZ ARG A 22 10.611 5.537 -2.232 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.656 6.611 -3.009 1.00 0.00 N ATOM 391 NH2 ARG A 22 11.575 4.630 -2.307 1.00 0.00 N ATOM 0 H ARG A 22 6.831 9.021 0.809 1.00 0.00 H new ATOM 0 HA ARG A 22 9.221 10.272 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.138 8.486 -1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.572 9.038 -2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.024 7.782 -0.882 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.856 7.646 0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.746 5.884 -0.563 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.021 6.469 -2.192 1.00 0.00 H new ATOM 0 HE ARG A 22 9.602 4.529 -0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.917 7.311 -2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.430 6.736 -3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.544 3.803 -1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.347 4.759 -2.961 1.00 0.00 H new ATOM 405 N GLN A 23 6.394 11.564 -1.034 1.00 0.00 N ATOM 406 CA GLN A 23 5.779 12.679 -1.746 1.00 0.00 C ATOM 407 C GLN A 23 5.910 13.974 -0.949 1.00 0.00 C ATOM 408 O GLN A 23 4.926 14.676 -0.717 1.00 0.00 O ATOM 409 CB GLN A 23 4.305 12.381 -2.023 1.00 0.00 C ATOM 410 CG GLN A 23 4.074 11.058 -2.734 1.00 0.00 C ATOM 411 CD GLN A 23 2.901 10.286 -2.164 1.00 0.00 C ATOM 412 OE1 GLN A 23 1.820 10.838 -1.957 1.00 0.00 O ATOM 413 NE2 GLN A 23 3.108 9.000 -1.906 1.00 0.00 N ATOM 0 H GLN A 23 5.761 11.059 -0.414 1.00 0.00 H new ATOM 0 HA GLN A 23 6.301 12.806 -2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.760 12.376 -1.079 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.888 13.186 -2.628 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.900 11.245 -3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.975 10.449 -2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.020 8.583 -2.093 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.355 8.429 -1.521 1.00 0.00 H new ATOM 422 N THR A 24 7.134 14.286 -0.534 1.00 0.00 N ATOM 423 CA THR A 24 7.393 15.498 0.235 1.00 0.00 C ATOM 424 C THR A 24 8.892 15.746 0.370 1.00 0.00 C ATOM 425 O THR A 24 9.366 16.196 1.413 1.00 0.00 O ATOM 426 CB THR A 24 6.754 15.394 1.621 1.00 0.00 C ATOM 427 OG1 THR A 24 6.913 16.606 2.338 1.00 0.00 O ATOM 428 CG2 THR A 24 7.334 14.282 2.467 1.00 0.00 C ATOM 0 H THR A 24 7.961 13.717 -0.717 1.00 0.00 H new ATOM 0 HA THR A 24 6.950 16.339 -0.299 1.00 0.00 H new ATOM 0 HB THR A 24 5.702 15.177 1.438 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.840 16.913 2.260 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.836 14.265 3.436 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.184 13.326 1.965 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.401 14.453 2.610 1.00 0.00 H new ATOM 436 N SER A 25 9.635 15.449 -0.692 1.00 0.00 N ATOM 437 CA SER A 25 11.080 15.641 -0.693 1.00 0.00 C ATOM 438 C SER A 25 11.560 16.153 -2.048 1.00 0.00 C ATOM 439 O SER A 25 11.922 17.320 -2.187 1.00 0.00 O ATOM 440 CB SER A 25 11.789 14.330 -0.350 1.00 0.00 C ATOM 441 OG SER A 25 11.784 14.098 1.048 1.00 0.00 O ATOM 0 H SER A 25 9.259 15.074 -1.563 1.00 0.00 H new ATOM 0 HA SER A 25 11.323 16.387 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.297 13.502 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.816 14.363 -0.713 1.00 0.00 H new ATOM 0 HG SER A 25 11.101 14.660 1.470 1.00 0.00 H new ATOM 447 N GLY A 26 11.560 15.270 -3.042 1.00 0.00 N ATOM 448 CA GLY A 26 11.998 15.652 -4.372 1.00 0.00 C ATOM 449 C GLY A 26 11.715 14.581 -5.405 1.00 0.00 C ATOM 450 O GLY A 26 12.585 13.767 -5.719 1.00 0.00 O ATOM 0 H GLY A 26 11.265 14.298 -2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.498 16.576 -4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.068 15.861 -4.353 1.00 0.00 H new ATOM 454 N GLY A 27 10.497 14.579 -5.936 1.00 0.00 N ATOM 455 CA GLY A 27 10.124 13.594 -6.934 1.00 0.00 C ATOM 456 C GLY A 27 9.602 12.311 -6.316 1.00 0.00 C ATOM 457 O GLY A 27 10.377 11.398 -6.031 1.00 0.00 O ATOM 0 H GLY A 27 9.761 15.242 -5.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.361 14.015 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.989 13.368 -7.558 1.00 0.00 H new ATOM 461 N PRO A 28 8.280 12.209 -6.096 1.00 0.00 N ATOM 462 CA PRO A 28 7.666 11.015 -5.504 1.00 0.00 C ATOM 463 C PRO A 28 7.952 9.757 -6.318 1.00 0.00 C ATOM 464 O PRO A 28 7.296 9.498 -7.326 1.00 0.00 O ATOM 465 CB PRO A 28 6.166 11.328 -5.521 1.00 0.00 C ATOM 466 CG PRO A 28 6.082 12.814 -5.612 1.00 0.00 C ATOM 467 CD PRO A 28 7.282 13.247 -6.405 1.00 0.00 C ATOM 0 HA PRO A 28 8.058 10.812 -4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.673 10.852 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.676 10.960 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.158 13.124 -6.101 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.085 13.267 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.065 13.292 -7.472 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.626 14.238 -6.107 1.00 0.00 H new ATOM 475 N VAL A 29 8.936 8.980 -5.869 1.00 0.00 N ATOM 476 CA VAL A 29 9.318 7.743 -6.549 1.00 0.00 C ATOM 477 C VAL A 29 9.418 7.937 -8.061 1.00 0.00 C ATOM 478 O VAL A 29 9.201 7.000 -8.830 1.00 0.00 O ATOM 479 CB VAL A 29 8.320 6.602 -6.246 1.00 0.00 C ATOM 480 CG1 VAL A 29 8.134 6.439 -4.746 1.00 0.00 C ATOM 481 CG2 VAL A 29 6.979 6.846 -6.927 1.00 0.00 C ATOM 0 H VAL A 29 9.485 9.186 -5.034 1.00 0.00 H new ATOM 0 HA VAL A 29 10.301 7.469 -6.165 1.00 0.00 H new ATOM 0 HB VAL A 29 8.737 5.678 -6.647 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.428 5.631 -4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.092 6.202 -4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.748 7.367 -4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.299 6.027 -6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.554 7.783 -6.568 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.124 6.903 -8.006 1.00 0.00 H new ATOM 491 N ASP A 30 9.739 9.157 -8.482 1.00 0.00 N ATOM 492 CA ASP A 30 9.855 9.465 -9.903 1.00 0.00 C ATOM 493 C ASP A 30 8.570 9.101 -10.644 1.00 0.00 C ATOM 494 O ASP A 30 8.588 8.831 -11.845 1.00 0.00 O ATOM 495 CB ASP A 30 11.040 8.714 -10.515 1.00 0.00 C ATOM 496 CG ASP A 30 12.330 8.953 -9.755 1.00 0.00 C ATOM 497 OD1 ASP A 30 12.748 10.125 -9.648 1.00 0.00 O ATOM 498 OD2 ASP A 30 12.922 7.968 -9.266 1.00 0.00 O ATOM 0 H ASP A 30 9.923 9.946 -7.862 1.00 0.00 H new ATOM 0 HA ASP A 30 10.022 10.537 -10.005 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.822 7.646 -10.529 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.169 9.026 -11.551 1.00 0.00 H new ATOM 503 N ALA A 31 7.456 9.093 -9.915 1.00 0.00 N ATOM 504 CA ALA A 31 6.162 8.759 -10.495 1.00 0.00 C ATOM 505 C ALA A 31 5.270 9.992 -10.596 1.00 0.00 C ATOM 506 O ALA A 31 4.428 10.091 -11.489 1.00 0.00 O ATOM 507 CB ALA A 31 5.479 7.683 -9.667 1.00 0.00 C ATOM 0 H ALA A 31 7.426 9.315 -8.920 1.00 0.00 H new ATOM 0 HA ALA A 31 6.330 8.380 -11.503 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.513 7.442 -10.110 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.102 6.789 -9.647 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.331 8.046 -8.650 1.00 0.00 H new ATOM 513 N GLY A 32 5.457 10.927 -9.671 1.00 0.00 N ATOM 514 CA GLY A 32 4.661 12.139 -9.665 1.00 0.00 C ATOM 515 C GLY A 32 3.952 12.352 -8.341 1.00 0.00 C ATOM 516 O GLY A 32 3.891 11.440 -7.518 1.00 0.00 O ATOM 0 H GLY A 32 6.148 10.866 -8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.303 12.995 -9.873 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.924 12.092 -10.467 1.00 0.00 H new ATOM 520 N PRO A 33 3.404 13.556 -8.101 1.00 0.00 N ATOM 521 CA PRO A 33 2.704 13.868 -6.856 1.00 0.00 C ATOM 522 C PRO A 33 1.253 13.405 -6.855 1.00 0.00 C ATOM 523 O PRO A 33 0.477 13.780 -5.975 1.00 0.00 O ATOM 524 CB PRO A 33 2.786 15.390 -6.800 1.00 0.00 C ATOM 525 CG PRO A 33 2.770 15.817 -8.230 1.00 0.00 C ATOM 526 CD PRO A 33 3.433 14.711 -9.018 1.00 0.00 C ATOM 0 HA PRO A 33 3.147 13.362 -5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.945 15.813 -6.250 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.695 15.720 -6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.749 15.980 -8.574 1.00 0.00 H new ATOM 0 HG3 PRO A 33 3.304 16.759 -8.359 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.895 14.501 -9.942 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.453 14.975 -9.296 1.00 0.00 H new ATOM 534 N GLU A 34 0.892 12.575 -7.824 1.00 0.00 N ATOM 535 CA GLU A 34 -0.465 12.053 -7.902 1.00 0.00 C ATOM 536 C GLU A 34 -0.467 10.657 -8.507 1.00 0.00 C ATOM 537 O GLU A 34 -1.472 10.189 -9.043 1.00 0.00 O ATOM 538 CB GLU A 34 -1.367 12.991 -8.706 1.00 0.00 C ATOM 539 CG GLU A 34 -1.499 14.377 -8.099 1.00 0.00 C ATOM 540 CD GLU A 34 -2.467 15.259 -8.863 1.00 0.00 C ATOM 541 OE1 GLU A 34 -3.625 14.836 -9.063 1.00 0.00 O ATOM 542 OE2 GLU A 34 -2.066 16.373 -9.262 1.00 0.00 O ATOM 0 H GLU A 34 1.516 12.250 -8.563 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.862 11.990 -6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.972 13.083 -9.718 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.358 12.545 -8.790 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.834 14.287 -7.066 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -0.519 14.854 -8.076 1.00 0.00 H new ATOM 549 N TYR A 35 0.671 9.997 -8.380 1.00 0.00 N ATOM 550 CA TYR A 35 0.862 8.640 -8.863 1.00 0.00 C ATOM 551 C TYR A 35 0.292 7.635 -7.857 1.00 0.00 C ATOM 552 O TYR A 35 0.688 6.474 -7.852 1.00 0.00 O ATOM 553 CB TYR A 35 2.355 8.369 -9.007 1.00 0.00 C ATOM 554 CG TYR A 35 2.980 8.117 -7.661 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.846 9.052 -6.648 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.640 6.935 -7.380 1.00 0.00 C ATOM 557 CE1 TYR A 35 3.353 8.829 -5.397 1.00 0.00 C ATOM 558 CE2 TYR A 35 4.163 6.699 -6.127 1.00 0.00 C ATOM 559 CZ TYR A 35 4.017 7.649 -5.134 1.00 0.00 C ATOM 560 OH TYR A 35 4.530 7.414 -3.878 1.00 0.00 O ATOM 0 H TYR A 35 1.498 10.393 -7.933 1.00 0.00 H new ATOM 0 HA TYR A 35 0.352 8.533 -9.821 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.513 7.506 -9.654 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.840 9.220 -9.486 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.329 9.979 -6.850 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.747 6.187 -8.152 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.234 9.571 -4.621 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.685 5.776 -5.922 1.00 0.00 H new ATOM 0 HH TYR A 35 4.966 6.536 -3.862 1.00 0.00 H new ATOM 570 N GLN A 36 -0.606 8.094 -6.987 1.00 0.00 N ATOM 571 CA GLN A 36 -1.202 7.237 -5.959 1.00 0.00 C ATOM 572 C GLN A 36 -1.582 5.864 -6.511 1.00 0.00 C ATOM 573 O GLN A 36 -1.708 4.895 -5.763 1.00 0.00 O ATOM 574 CB GLN A 36 -2.437 7.913 -5.360 1.00 0.00 C ATOM 575 CG GLN A 36 -2.185 9.339 -4.896 1.00 0.00 C ATOM 576 CD GLN A 36 -2.947 9.683 -3.632 1.00 0.00 C ATOM 577 OE1 GLN A 36 -4.123 9.347 -3.492 1.00 0.00 O ATOM 578 NE2 GLN A 36 -2.279 10.358 -2.703 1.00 0.00 N ATOM 0 H GLN A 36 -0.939 9.058 -6.972 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.451 7.089 -5.183 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.235 7.917 -6.103 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.791 7.322 -4.515 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.118 9.477 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.471 10.031 -5.688 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.305 10.616 -2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.740 10.618 -1.831 1.00 0.00 H new ATOM 587 N GLN A 37 -1.763 5.791 -7.823 1.00 0.00 N ATOM 588 CA GLN A 37 -2.129 4.538 -8.477 1.00 0.00 C ATOM 589 C GLN A 37 -0.905 3.657 -8.720 1.00 0.00 C ATOM 590 O GLN A 37 -1.021 2.435 -8.814 1.00 0.00 O ATOM 591 CB GLN A 37 -2.840 4.820 -9.802 1.00 0.00 C ATOM 592 CG GLN A 37 -1.962 5.525 -10.825 1.00 0.00 C ATOM 593 CD GLN A 37 -2.287 5.121 -12.249 1.00 0.00 C ATOM 594 OE1 GLN A 37 -2.023 3.991 -12.661 1.00 0.00 O ATOM 595 NE2 GLN A 37 -2.863 6.044 -13.010 1.00 0.00 N ATOM 0 H GLN A 37 -1.663 6.584 -8.457 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.806 4.001 -7.812 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.191 3.878 -10.224 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.722 5.431 -9.609 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -2.083 6.603 -10.721 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.916 5.300 -10.617 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.064 6.968 -12.627 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.105 5.829 -13.977 1.00 0.00 H new ATOM 604 N ASP A 38 0.266 4.280 -8.820 1.00 0.00 N ATOM 605 CA ASP A 38 1.505 3.547 -9.050 1.00 0.00 C ATOM 606 C ASP A 38 2.062 3.007 -7.738 1.00 0.00 C ATOM 607 O ASP A 38 2.613 1.907 -7.691 1.00 0.00 O ATOM 608 CB ASP A 38 2.538 4.453 -9.727 1.00 0.00 C ATOM 609 CG ASP A 38 2.739 4.107 -11.188 1.00 0.00 C ATOM 610 OD1 ASP A 38 1.795 4.308 -11.982 1.00 0.00 O ATOM 611 OD2 ASP A 38 3.840 3.635 -11.541 1.00 0.00 O ATOM 0 H ASP A 38 0.382 5.291 -8.745 1.00 0.00 H new ATOM 0 HA ASP A 38 1.289 2.704 -9.707 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.217 5.491 -9.643 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.490 4.370 -9.202 1.00 0.00 H new ATOM 616 N LEU A 39 1.908 3.781 -6.670 1.00 0.00 N ATOM 617 CA LEU A 39 2.388 3.372 -5.356 1.00 0.00 C ATOM 618 C LEU A 39 1.452 2.330 -4.751 1.00 0.00 C ATOM 619 O LEU A 39 1.866 1.505 -3.937 1.00 0.00 O ATOM 620 CB LEU A 39 2.525 4.596 -4.434 1.00 0.00 C ATOM 621 CG LEU A 39 1.605 4.624 -3.207 1.00 0.00 C ATOM 622 CD1 LEU A 39 2.073 3.623 -2.161 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.549 6.026 -2.617 1.00 0.00 C ATOM 0 H LEU A 39 1.455 4.695 -6.688 1.00 0.00 H new ATOM 0 HA LEU A 39 3.373 2.918 -5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.558 4.652 -4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.337 5.493 -5.024 1.00 0.00 H new ATOM 0 HG LEU A 39 0.601 4.342 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.407 3.659 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.062 2.620 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.087 3.872 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.892 6.029 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.550 6.335 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.164 6.720 -3.364 1.00 0.00 H new ATOM 635 N ASP A 40 0.187 2.376 -5.156 1.00 0.00 N ATOM 636 CA ASP A 40 -0.809 1.436 -4.656 1.00 0.00 C ATOM 637 C ASP A 40 -0.622 0.060 -5.289 1.00 0.00 C ATOM 638 O ASP A 40 -0.847 -0.964 -4.643 1.00 0.00 O ATOM 639 CB ASP A 40 -2.220 1.954 -4.937 1.00 0.00 C ATOM 640 CG ASP A 40 -3.289 1.120 -4.257 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.435 -0.065 -4.619 1.00 0.00 O ATOM 642 OD2 ASP A 40 -3.978 1.653 -3.363 1.00 0.00 O ATOM 0 H ASP A 40 -0.172 3.054 -5.828 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.675 1.342 -3.578 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.299 2.987 -4.598 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.395 1.957 -6.013 1.00 0.00 H new ATOM 647 N ARG A 41 -0.205 0.042 -6.550 1.00 0.00 N ATOM 648 CA ARG A 41 0.014 -1.216 -7.254 1.00 0.00 C ATOM 649 C ARG A 41 1.170 -1.986 -6.623 1.00 0.00 C ATOM 650 O ARG A 41 1.215 -3.214 -6.683 1.00 0.00 O ATOM 651 CB ARG A 41 0.291 -0.962 -8.739 1.00 0.00 C ATOM 652 CG ARG A 41 1.605 -0.245 -9.006 1.00 0.00 C ATOM 653 CD ARG A 41 2.344 -0.853 -10.187 1.00 0.00 C ATOM 654 NE ARG A 41 1.466 -1.051 -11.339 1.00 0.00 N ATOM 655 CZ ARG A 41 1.020 -0.061 -12.109 1.00 0.00 C ATOM 656 NH1 ARG A 41 1.366 1.195 -11.855 1.00 0.00 N ATOM 657 NH2 ARG A 41 0.225 -0.329 -13.137 1.00 0.00 N ATOM 0 H ARG A 41 -0.013 0.878 -7.102 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.891 -1.817 -7.170 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.295 -1.916 -9.266 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.525 -0.371 -9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.412 0.810 -9.201 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.234 -0.295 -8.117 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.172 -0.203 -10.470 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.776 -1.809 -9.891 1.00 0.00 H new ATOM 0 HE ARG A 41 1.178 -2.003 -11.566 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.977 1.406 -11.066 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.021 1.949 -12.449 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.044 -1.293 -13.336 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.118 0.429 -13.728 1.00 0.00 H new ATOM 671 N GLU A 42 2.099 -1.255 -6.010 1.00 0.00 N ATOM 672 CA GLU A 42 3.246 -1.874 -5.360 1.00 0.00 C ATOM 673 C GLU A 42 2.855 -2.402 -3.986 1.00 0.00 C ATOM 674 O GLU A 42 3.214 -3.520 -3.616 1.00 0.00 O ATOM 675 CB GLU A 42 4.395 -0.871 -5.232 1.00 0.00 C ATOM 676 CG GLU A 42 5.769 -1.494 -5.412 1.00 0.00 C ATOM 677 CD GLU A 42 6.696 -0.633 -6.246 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.202 0.050 -7.168 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.916 -0.639 -5.977 1.00 0.00 O ATOM 0 H GLU A 42 2.078 -0.237 -5.951 1.00 0.00 H new ATOM 0 HA GLU A 42 3.580 -2.710 -5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.263 -0.083 -5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.345 -0.398 -4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.218 -1.662 -4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.662 -2.470 -5.886 1.00 0.00 H new ATOM 686 N LEU A 43 2.104 -1.600 -3.240 1.00 0.00 N ATOM 687 CA LEU A 43 1.652 -2.004 -1.916 1.00 0.00 C ATOM 688 C LEU A 43 0.576 -3.074 -2.043 1.00 0.00 C ATOM 689 O LEU A 43 0.438 -3.940 -1.180 1.00 0.00 O ATOM 690 CB LEU A 43 1.125 -0.796 -1.127 1.00 0.00 C ATOM 691 CG LEU A 43 -0.279 -0.307 -1.508 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.348 -1.221 -0.928 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.486 1.125 -1.029 1.00 0.00 C ATOM 0 H LEU A 43 1.797 -0.671 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 43 2.498 -2.418 -1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.125 -1.051 -0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.824 0.030 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.367 -0.330 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.334 -0.853 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.212 -2.231 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.265 -1.234 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.486 1.460 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.376 1.166 0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.256 1.775 -1.493 1.00 0.00 H new ATOM 705 N PHE A 44 -0.175 -3.009 -3.138 1.00 0.00 N ATOM 706 CA PHE A 44 -1.232 -3.972 -3.400 1.00 0.00 C ATOM 707 C PHE A 44 -0.641 -5.362 -3.615 1.00 0.00 C ATOM 708 O PHE A 44 -1.280 -6.373 -3.323 1.00 0.00 O ATOM 709 CB PHE A 44 -2.043 -3.532 -4.625 1.00 0.00 C ATOM 710 CG PHE A 44 -2.876 -4.622 -5.240 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.716 -5.398 -4.457 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.815 -4.868 -6.601 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.482 -6.399 -5.023 1.00 0.00 C ATOM 714 CE2 PHE A 44 -3.577 -5.868 -7.172 1.00 0.00 C ATOM 715 CZ PHE A 44 -4.412 -6.635 -6.383 1.00 0.00 C ATOM 0 H PHE A 44 -0.068 -2.295 -3.859 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.897 -4.015 -2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.698 -2.710 -4.336 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.358 -3.145 -5.379 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.772 -5.218 -3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.164 -4.271 -7.223 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.135 -6.996 -4.403 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.520 -6.050 -8.235 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.009 -7.417 -6.828 1.00 0.00 H new ATOM 725 N LYS A 45 0.588 -5.405 -4.125 1.00 0.00 N ATOM 726 CA LYS A 45 1.266 -6.671 -4.372 1.00 0.00 C ATOM 727 C LYS A 45 1.467 -7.439 -3.071 1.00 0.00 C ATOM 728 O LYS A 45 1.451 -8.670 -3.057 1.00 0.00 O ATOM 729 CB LYS A 45 2.616 -6.430 -5.051 1.00 0.00 C ATOM 730 CG LYS A 45 2.520 -5.602 -6.322 1.00 0.00 C ATOM 731 CD LYS A 45 3.349 -6.203 -7.445 1.00 0.00 C ATOM 732 CE LYS A 45 4.794 -5.733 -7.383 1.00 0.00 C ATOM 733 NZ LYS A 45 5.380 -5.557 -8.740 1.00 0.00 N ATOM 0 H LYS A 45 1.132 -4.579 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 45 0.639 -7.268 -5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.281 -5.927 -4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.071 -7.392 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.478 -5.534 -6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.860 -4.586 -6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.316 -7.291 -7.381 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.916 -5.927 -8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.846 -4.789 -6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.387 -6.456 -6.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.365 -5.236 -8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.354 -6.463 -9.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.830 -4.848 -9.266 1.00 0.00 H new ATOM 747 N LEU A 46 1.650 -6.706 -1.977 1.00 0.00 N ATOM 748 CA LEU A 46 1.847 -7.318 -0.671 1.00 0.00 C ATOM 749 C LEU A 46 0.632 -8.151 -0.284 1.00 0.00 C ATOM 750 O LEU A 46 0.760 -9.311 0.109 1.00 0.00 O ATOM 751 CB LEU A 46 2.104 -6.244 0.386 1.00 0.00 C ATOM 752 CG LEU A 46 3.560 -5.791 0.508 1.00 0.00 C ATOM 753 CD1 LEU A 46 3.650 -4.488 1.286 1.00 0.00 C ATOM 754 CD2 LEU A 46 4.400 -6.871 1.176 1.00 0.00 C ATOM 0 H LEU A 46 1.666 -5.686 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 46 2.717 -7.973 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.487 -5.375 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.775 -6.622 1.354 1.00 0.00 H new ATOM 0 HG LEU A 46 3.952 -5.620 -0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.693 -4.181 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.082 -3.715 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.240 -4.632 2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.433 -6.532 1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.007 -7.073 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.362 -7.783 0.580 1.00 0.00 H new ATOM 766 N LYS A 47 -0.550 -7.551 -0.400 1.00 0.00 N ATOM 767 CA LYS A 47 -1.794 -8.237 -0.066 1.00 0.00 C ATOM 768 C LYS A 47 -1.856 -9.607 -0.735 1.00 0.00 C ATOM 769 O LYS A 47 -2.428 -10.551 -0.187 1.00 0.00 O ATOM 770 CB LYS A 47 -2.997 -7.393 -0.491 1.00 0.00 C ATOM 771 CG LYS A 47 -4.316 -7.878 0.088 1.00 0.00 C ATOM 772 CD LYS A 47 -5.472 -6.985 -0.333 1.00 0.00 C ATOM 773 CE LYS A 47 -5.422 -5.640 0.373 1.00 0.00 C ATOM 774 NZ LYS A 47 -5.747 -5.761 1.821 1.00 0.00 N ATOM 0 H LYS A 47 -0.672 -6.591 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.823 -8.379 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.833 -6.360 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.065 -7.394 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.505 -8.900 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.250 -7.901 1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.441 -6.832 -1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.417 -7.480 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.428 -5.207 0.259 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.125 -4.955 -0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.666 -5.311 2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.793 -6.766 2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.009 -5.290 2.383 1.00 0.00 H new ATOM 788 N GLN A 48 -1.259 -9.710 -1.919 1.00 0.00 N ATOM 789 CA GLN A 48 -1.242 -10.967 -2.656 1.00 0.00 C ATOM 790 C GLN A 48 -0.301 -11.964 -1.990 1.00 0.00 C ATOM 791 O GLN A 48 -0.542 -13.172 -2.009 1.00 0.00 O ATOM 792 CB GLN A 48 -0.813 -10.729 -4.105 1.00 0.00 C ATOM 793 CG GLN A 48 -1.952 -10.287 -5.010 1.00 0.00 C ATOM 794 CD GLN A 48 -2.531 -8.946 -4.605 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.194 -7.911 -5.181 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.409 -8.957 -3.610 1.00 0.00 N ATOM 0 H GLN A 48 -0.782 -8.939 -2.387 1.00 0.00 H new ATOM 0 HA GLN A 48 -2.250 -11.381 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.030 -9.971 -4.124 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.379 -11.646 -4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.593 -10.228 -6.037 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.740 -11.040 -4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.660 -9.838 -3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.833 -8.085 -3.295 1.00 0.00 H new ATOM 805 N MET A 49 0.770 -11.449 -1.395 1.00 0.00 N ATOM 806 CA MET A 49 1.745 -12.292 -0.712 1.00 0.00 C ATOM 807 C MET A 49 1.247 -12.648 0.683 1.00 0.00 C ATOM 808 O MET A 49 1.524 -13.733 1.196 1.00 0.00 O ATOM 809 CB MET A 49 3.104 -11.587 -0.614 1.00 0.00 C ATOM 810 CG MET A 49 3.363 -10.582 -1.727 1.00 0.00 C ATOM 811 SD MET A 49 5.071 -10.005 -1.760 1.00 0.00 S ATOM 812 CE MET A 49 4.829 -8.251 -2.029 1.00 0.00 C ATOM 0 H MET A 49 0.985 -10.452 -1.372 1.00 0.00 H new ATOM 0 HA MET A 49 1.869 -13.206 -1.293 1.00 0.00 H new ATOM 0 HB2 MET A 49 3.167 -11.075 0.346 1.00 0.00 H new ATOM 0 HB3 MET A 49 3.893 -12.339 -0.627 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.119 -11.038 -2.687 1.00 0.00 H new ATOM 0 HG3 MET A 49 2.698 -9.728 -1.602 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.270 -7.965 -2.984 1.00 0.00 H new ATOM 0 HE2 MET A 49 3.762 -8.029 -2.041 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.308 -7.690 -1.226 1.00 0.00 H new ATOM 822 N TYR A 50 0.509 -11.724 1.289 1.00 0.00 N ATOM 823 CA TYR A 50 -0.037 -11.933 2.623 1.00 0.00 C ATOM 824 C TYR A 50 -1.259 -12.845 2.572 1.00 0.00 C ATOM 825 O TYR A 50 -1.553 -13.559 3.531 1.00 0.00 O ATOM 826 CB TYR A 50 -0.410 -10.591 3.256 1.00 0.00 C ATOM 827 CG TYR A 50 0.781 -9.811 3.766 1.00 0.00 C ATOM 828 CD1 TYR A 50 1.421 -10.177 4.944 1.00 0.00 C ATOM 829 CD2 TYR A 50 1.266 -8.709 3.071 1.00 0.00 C ATOM 830 CE1 TYR A 50 2.510 -9.468 5.414 1.00 0.00 C ATOM 831 CE2 TYR A 50 2.355 -7.996 3.535 1.00 0.00 C ATOM 832 CZ TYR A 50 2.972 -8.379 4.706 1.00 0.00 C ATOM 833 OH TYR A 50 4.057 -7.671 5.172 1.00 0.00 O ATOM 0 H TYR A 50 0.275 -10.821 0.875 1.00 0.00 H new ATOM 0 HA TYR A 50 0.727 -12.415 3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.942 -9.987 2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -1.099 -10.767 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.061 -11.029 5.501 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.784 -8.405 2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.997 -9.765 6.331 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.721 -7.143 2.983 1.00 0.00 H new ATOM 0 HH TYR A 50 4.256 -6.934 4.557 1.00 0.00 H new ATOM 843 N GLY A 51 -1.968 -12.816 1.447 1.00 0.00 N ATOM 844 CA GLY A 51 -3.148 -13.646 1.293 1.00 0.00 C ATOM 845 C GLY A 51 -2.804 -15.080 0.942 1.00 0.00 C ATOM 846 O GLY A 51 -3.555 -16.001 1.263 1.00 0.00 O ATOM 0 H GLY A 51 -1.746 -12.233 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -3.724 -13.629 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.785 -13.227 0.514 1.00 0.00 H new ATOM 850 N LYS A 52 -1.666 -15.269 0.282 1.00 0.00 N ATOM 851 CA LYS A 52 -1.224 -16.602 -0.112 1.00 0.00 C ATOM 852 C LYS A 52 -0.258 -17.180 0.917 1.00 0.00 C ATOM 853 O LYS A 52 -0.208 -18.392 1.123 1.00 0.00 O ATOM 854 CB LYS A 52 -0.554 -16.553 -1.487 1.00 0.00 C ATOM 855 CG LYS A 52 -0.096 -17.913 -1.988 1.00 0.00 C ATOM 856 CD LYS A 52 1.017 -17.781 -3.015 1.00 0.00 C ATOM 857 CE LYS A 52 2.052 -18.884 -2.858 1.00 0.00 C ATOM 858 NZ LYS A 52 1.481 -20.228 -3.149 1.00 0.00 N ATOM 0 H LYS A 52 -1.034 -14.517 0.009 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.100 -17.249 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.252 -16.126 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.305 -15.884 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.252 -18.513 -1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.940 -18.442 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.594 -17.818 -4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.500 -16.810 -2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.890 -18.693 -3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.446 -18.870 -1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.227 -20.948 -3.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.720 -20.436 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.097 -20.240 -4.115 1.00 0.00 H new ATOM 872 N ALA A 53 0.506 -16.304 1.561 1.00 0.00 N ATOM 873 CA ALA A 53 1.470 -16.728 2.570 1.00 0.00 C ATOM 874 C ALA A 53 0.838 -16.755 3.958 1.00 0.00 C ATOM 875 O ALA A 53 1.254 -17.523 4.824 1.00 0.00 O ATOM 876 CB ALA A 53 2.683 -15.809 2.559 1.00 0.00 C ATOM 0 H ALA A 53 0.476 -15.297 1.402 1.00 0.00 H new ATOM 0 HA ALA A 53 1.791 -17.741 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.395 -16.137 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.156 -15.843 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.368 -14.788 2.775 1.00 0.00 H new ATOM 882 N ASP A 54 -0.169 -15.911 4.163 1.00 0.00 N ATOM 883 CA ASP A 54 -0.857 -15.839 5.447 1.00 0.00 C ATOM 884 C ASP A 54 0.102 -15.411 6.553 1.00 0.00 C ATOM 885 O ASP A 54 0.213 -16.072 7.587 1.00 0.00 O ATOM 886 CB ASP A 54 -1.483 -17.193 5.790 1.00 0.00 C ATOM 887 CG ASP A 54 -2.556 -17.081 6.855 1.00 0.00 C ATOM 888 OD1 ASP A 54 -2.475 -16.149 7.684 1.00 0.00 O ATOM 889 OD2 ASP A 54 -3.478 -17.923 6.862 1.00 0.00 O ATOM 0 H ASP A 54 -0.526 -15.268 3.457 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.647 -15.092 5.368 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.914 -17.630 4.889 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.704 -17.874 6.133 1.00 0.00 H new ATOM 894 N MET A 55 0.797 -14.300 6.328 1.00 0.00 N ATOM 895 CA MET A 55 1.748 -13.781 7.303 1.00 0.00 C ATOM 896 C MET A 55 2.853 -14.796 7.579 1.00 0.00 C ATOM 897 O MET A 55 3.426 -14.826 8.668 1.00 0.00 O ATOM 898 CB MET A 55 1.031 -13.426 8.607 1.00 0.00 C ATOM 899 CG MET A 55 0.402 -12.042 8.597 1.00 0.00 C ATOM 900 SD MET A 55 -0.913 -11.868 9.819 1.00 0.00 S ATOM 901 CE MET A 55 -2.080 -13.095 9.237 1.00 0.00 C ATOM 0 H MET A 55 0.719 -13.742 5.478 1.00 0.00 H new ATOM 0 HA MET A 55 2.201 -12.881 6.887 1.00 0.00 H new ATOM 0 HB2 MET A 55 0.255 -14.167 8.799 1.00 0.00 H new ATOM 0 HB3 MET A 55 1.742 -13.487 9.431 1.00 0.00 H new ATOM 0 HG2 MET A 55 1.173 -11.296 8.789 1.00 0.00 H new ATOM 0 HG3 MET A 55 0.000 -11.837 7.605 1.00 0.00 H new ATOM 0 HE1 MET A 55 -3.094 -12.776 9.478 1.00 0.00 H new ATOM 0 HE2 MET A 55 -1.982 -13.207 8.157 1.00 0.00 H new ATOM 0 HE3 MET A 55 -1.875 -14.050 9.721 1.00 0.00 H new ATOM 911 N ASN A 56 3.150 -15.627 6.583 1.00 0.00 N ATOM 912 CA ASN A 56 4.188 -16.642 6.717 1.00 0.00 C ATOM 913 C ASN A 56 5.374 -16.328 5.812 1.00 0.00 C ATOM 914 O ASN A 56 6.056 -17.232 5.329 1.00 0.00 O ATOM 915 CB ASN A 56 3.626 -18.024 6.380 1.00 0.00 C ATOM 916 CG ASN A 56 4.610 -19.138 6.680 1.00 0.00 C ATOM 917 OD1 ASN A 56 4.902 -19.972 5.823 1.00 0.00 O ATOM 918 ND2 ASN A 56 5.131 -19.155 7.902 1.00 0.00 N ATOM 0 H ASN A 56 2.686 -15.616 5.675 1.00 0.00 H new ATOM 0 HA ASN A 56 4.532 -16.640 7.751 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.710 -18.189 6.948 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.356 -18.056 5.324 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.801 -19.879 8.161 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.861 -18.444 8.582 1.00 0.00 H new ATOM 925 N THR A 57 5.613 -15.040 5.586 1.00 0.00 N ATOM 926 CA THR A 57 6.717 -14.605 4.737 1.00 0.00 C ATOM 927 C THR A 57 7.322 -13.305 5.258 1.00 0.00 C ATOM 928 O THR A 57 8.541 -13.173 5.361 1.00 0.00 O ATOM 929 CB THR A 57 6.236 -14.418 3.298 1.00 0.00 C ATOM 930 OG1 THR A 57 7.324 -14.123 2.440 1.00 0.00 O ATOM 931 CG2 THR A 57 5.218 -13.308 3.145 1.00 0.00 C ATOM 0 H THR A 57 5.058 -14.280 5.978 1.00 0.00 H new ATOM 0 HA THR A 57 7.487 -15.377 4.757 1.00 0.00 H new ATOM 0 HB THR A 57 5.763 -15.362 3.028 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.996 -14.008 1.524 1.00 0.00 H new ATOM 0 HG21 THR A 57 4.920 -13.230 2.100 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.343 -13.530 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.657 -12.364 3.469 1.00 0.00 H new ATOM 939 N PHE A 58 6.460 -12.345 5.582 1.00 0.00 N ATOM 940 CA PHE A 58 6.909 -11.055 6.090 1.00 0.00 C ATOM 941 C PHE A 58 6.652 -10.946 7.591 1.00 0.00 C ATOM 942 O PHE A 58 5.545 -11.212 8.058 1.00 0.00 O ATOM 943 CB PHE A 58 6.194 -9.918 5.357 1.00 0.00 C ATOM 944 CG PHE A 58 6.451 -9.903 3.878 1.00 0.00 C ATOM 945 CD1 PHE A 58 7.746 -9.863 3.387 1.00 0.00 C ATOM 946 CD2 PHE A 58 5.398 -9.929 2.978 1.00 0.00 C ATOM 947 CE1 PHE A 58 7.986 -9.848 2.026 1.00 0.00 C ATOM 948 CE2 PHE A 58 5.631 -9.914 1.616 1.00 0.00 C ATOM 949 CZ PHE A 58 6.927 -9.873 1.139 1.00 0.00 C ATOM 0 H PHE A 58 5.447 -12.437 5.501 1.00 0.00 H new ATOM 0 HA PHE A 58 7.982 -10.975 5.913 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.121 -10.003 5.530 1.00 0.00 H new ATOM 0 HB3 PHE A 58 6.511 -8.966 5.782 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.578 -9.843 4.076 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.383 -9.961 3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.000 -9.817 1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 58 4.801 -9.934 0.925 1.00 0.00 H new ATOM 0 HZ PHE A 58 7.112 -9.861 0.075 1.00 0.00 H new ATOM 959 N PRO A 59 7.673 -10.548 8.373 1.00 0.00 N ATOM 960 CA PRO A 59 7.539 -10.406 9.826 1.00 0.00 C ATOM 961 C PRO A 59 6.366 -9.513 10.210 1.00 0.00 C ATOM 962 O PRO A 59 5.707 -9.739 11.225 1.00 0.00 O ATOM 963 CB PRO A 59 8.861 -9.762 10.248 1.00 0.00 C ATOM 964 CG PRO A 59 9.827 -10.140 9.179 1.00 0.00 C ATOM 965 CD PRO A 59 9.030 -10.207 7.907 1.00 0.00 C ATOM 0 HA PRO A 59 7.344 -11.362 10.312 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.765 -8.679 10.330 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.186 -10.128 11.222 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.628 -9.405 9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.295 -11.100 9.397 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.045 -9.257 7.373 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.423 -10.962 7.226 1.00 0.00 H new ATOM 973 N ASN A 60 6.117 -8.499 9.387 1.00 0.00 N ATOM 974 CA ASN A 60 5.030 -7.549 9.618 1.00 0.00 C ATOM 975 C ASN A 60 5.229 -6.304 8.763 1.00 0.00 C ATOM 976 O ASN A 60 4.266 -5.660 8.344 1.00 0.00 O ATOM 977 CB ASN A 60 4.955 -7.146 11.095 1.00 0.00 C ATOM 978 CG ASN A 60 6.318 -6.816 11.673 1.00 0.00 C ATOM 979 OD1 ASN A 60 6.846 -5.723 11.466 1.00 0.00 O ATOM 980 ND2 ASN A 60 6.898 -7.763 12.402 1.00 0.00 N ATOM 0 H ASN A 60 6.660 -8.312 8.544 1.00 0.00 H new ATOM 0 HA ASN A 60 4.095 -8.037 9.341 1.00 0.00 H new ATOM 0 HB2 ASN A 60 4.299 -6.282 11.200 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.507 -7.958 11.668 1.00 0.00 H new ATOM 0 HD21 ASN A 60 7.816 -7.598 12.815 1.00 0.00 H new ATOM 0 HD22 ASN A 60 6.425 -8.655 12.549 1.00 0.00 H new ATOM 987 N PHE A 61 6.491 -5.974 8.509 1.00 0.00 N ATOM 988 CA PHE A 61 6.835 -4.808 7.705 1.00 0.00 C ATOM 989 C PHE A 61 8.348 -4.687 7.553 1.00 0.00 C ATOM 990 O PHE A 61 8.999 -3.941 8.285 1.00 0.00 O ATOM 991 CB PHE A 61 6.264 -3.534 8.340 1.00 0.00 C ATOM 992 CG PHE A 61 6.773 -2.259 7.722 1.00 0.00 C ATOM 993 CD1 PHE A 61 7.108 -2.205 6.377 1.00 0.00 C ATOM 994 CD2 PHE A 61 6.916 -1.113 8.490 1.00 0.00 C ATOM 995 CE1 PHE A 61 7.576 -1.034 5.811 1.00 0.00 C ATOM 996 CE2 PHE A 61 7.384 0.060 7.928 1.00 0.00 C ATOM 997 CZ PHE A 61 7.714 0.099 6.588 1.00 0.00 C ATOM 0 H PHE A 61 7.295 -6.500 8.850 1.00 0.00 H new ATOM 0 HA PHE A 61 6.397 -4.934 6.715 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.177 -3.556 8.259 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.504 -3.531 9.403 1.00 0.00 H new ATOM 0 HD1 PHE A 61 7.002 -3.088 5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.659 -1.137 9.539 1.00 0.00 H new ATOM 0 HE1 PHE A 61 7.833 -1.005 4.763 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.491 0.946 8.537 1.00 0.00 H new ATOM 0 HZ PHE A 61 8.080 1.015 6.148 1.00 0.00 H new