USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=15 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 23 GLN : amide:sc= -3.71 K(o=-6.9,f=-8.3!) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= -3.21 USER MOD Single : A 8 GLN :FLIP amide:sc= -2.02! C(o=-5!,f=-2!) 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 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -134:sc= -0.101 (180deg=-0.523) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0555 USER MOD Single : A 25 SER OG : rot 180:sc= -0.932 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0833 F(o=-2,f=-0.083) 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.23) USER MOD Single : A 49 MET CE :methyl -153:sc= -3.85! (180deg=-5.91!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 139:sc= -0.284 (180deg=-1.03) USER MOD Single : A 55 MET CE :methyl -163:sc= -0.064 (180deg=-0.741) USER MOD Single : A 56 ASN :FLIP amide:sc= 0.955 F(o=-0.92,f=0.96) USER MOD Single : A 57 THR OG1 : rot 5:sc= 1.1 USER MOD Single : A 60 ASN :FLIP amide:sc= -2.92! C(o=-3.8!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -10.782 -9.198 2.434 1.00 0.00 N ATOM 54 CA LEU A 4 -10.647 -8.021 3.269 1.00 0.00 C ATOM 55 C LEU A 4 -11.417 -8.178 4.569 1.00 0.00 C ATOM 56 O LEU A 4 -12.644 -8.082 4.601 1.00 0.00 O ATOM 57 CB LEU A 4 -11.122 -6.779 2.525 1.00 0.00 C ATOM 58 CG LEU A 4 -10.708 -5.451 3.156 1.00 0.00 C ATOM 59 CD1 LEU A 4 -11.615 -5.109 4.328 1.00 0.00 C ATOM 60 CD2 LEU A 4 -9.250 -5.489 3.599 1.00 0.00 C ATOM 0 HA LEU A 4 -9.591 -7.905 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.738 -6.815 1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.209 -6.808 2.457 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.812 -4.671 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.304 -4.160 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.645 -5.028 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.547 -5.894 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.980 -4.532 4.045 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.113 -6.283 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.612 -5.680 2.736 1.00 0.00 H new ATOM 72 N ASP A 5 -10.678 -8.415 5.639 1.00 0.00 N ATOM 73 CA ASP A 5 -11.267 -8.584 6.961 1.00 0.00 C ATOM 74 C ASP A 5 -11.222 -7.268 7.735 1.00 0.00 C ATOM 75 O ASP A 5 -10.580 -6.311 7.304 1.00 0.00 O ATOM 76 CB ASP A 5 -10.530 -9.680 7.733 1.00 0.00 C ATOM 77 CG ASP A 5 -11.371 -10.930 7.907 1.00 0.00 C ATOM 78 OD1 ASP A 5 -12.612 -10.809 7.954 1.00 0.00 O ATOM 79 OD2 ASP A 5 -10.787 -12.031 7.995 1.00 0.00 O ATOM 0 H ASP A 5 -9.661 -8.496 5.620 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.309 -8.881 6.843 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.610 -9.935 7.207 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.242 -9.300 8.713 1.00 0.00 H new ATOM 84 N PRO A 6 -11.904 -7.198 8.892 1.00 0.00 N ATOM 85 CA PRO A 6 -11.929 -5.984 9.716 1.00 0.00 C ATOM 86 C PRO A 6 -10.577 -5.695 10.363 1.00 0.00 C ATOM 87 O PRO A 6 -10.460 -5.648 11.587 1.00 0.00 O ATOM 88 CB PRO A 6 -12.981 -6.298 10.783 1.00 0.00 C ATOM 89 CG PRO A 6 -13.001 -7.785 10.872 1.00 0.00 C ATOM 90 CD PRO A 6 -12.700 -8.288 9.487 1.00 0.00 C ATOM 0 HA PRO A 6 -12.156 -5.096 9.127 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.720 -5.848 11.741 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.958 -5.905 10.502 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.260 -8.143 11.587 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.972 -8.142 11.214 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.143 -9.225 9.512 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.612 -8.475 8.920 1.00 0.00 H new ATOM 98 N VAL A 7 -9.560 -5.498 9.528 1.00 0.00 N ATOM 99 CA VAL A 7 -8.211 -5.210 10.005 1.00 0.00 C ATOM 100 C VAL A 7 -7.244 -5.068 8.837 1.00 0.00 C ATOM 101 O VAL A 7 -6.518 -4.081 8.737 1.00 0.00 O ATOM 102 CB VAL A 7 -7.684 -6.302 10.964 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.900 -5.893 12.413 1.00 0.00 C ATOM 104 CG2 VAL A 7 -8.342 -7.646 10.678 1.00 0.00 C ATOM 0 H VAL A 7 -9.646 -5.533 8.512 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.271 -4.270 10.554 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.613 -6.411 10.795 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.522 -6.675 13.072 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.368 -4.963 12.612 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.965 -5.748 12.595 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.953 -8.396 11.367 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.421 -7.558 10.809 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.124 -7.947 9.653 1.00 0.00 H new ATOM 114 N GLN A 8 -7.241 -6.056 7.947 1.00 0.00 N ATOM 115 CA GLN A 8 -6.362 -6.026 6.784 1.00 0.00 C ATOM 116 C GLN A 8 -6.543 -4.726 6.005 1.00 0.00 C ATOM 117 O GLN A 8 -5.630 -4.266 5.321 1.00 0.00 O ATOM 118 CB GLN A 8 -6.636 -7.228 5.876 1.00 0.00 C ATOM 119 CG GLN A 8 -5.828 -8.463 6.238 1.00 0.00 C ATOM 120 CD GLN A 8 -5.984 -8.858 7.693 1.00 0.00 C ATOM 121 OE1 GLN A 8 -7.224 -9.055 8.123 1.00 0.00 O flip ATOM 122 NE2 GLN A 8 -5.000 -8.986 8.423 1.00 0.00 N flip ATOM 0 H GLN A 8 -7.835 -6.883 8.009 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.331 -6.079 7.134 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.697 -7.473 5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.417 -6.951 4.845 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.139 -9.294 5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.775 -8.278 6.027 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.064 -8.825 8.051 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.121 -9.253 9.400 1.00 0.00 H new ATOM 131 N LYS A 9 -7.726 -4.130 6.126 1.00 0.00 N ATOM 132 CA LYS A 9 -8.018 -2.875 5.445 1.00 0.00 C ATOM 133 C LYS A 9 -7.369 -1.706 6.183 1.00 0.00 C ATOM 134 O LYS A 9 -7.138 -0.644 5.606 1.00 0.00 O ATOM 135 CB LYS A 9 -9.529 -2.656 5.353 1.00 0.00 C ATOM 136 CG LYS A 9 -10.261 -2.889 6.665 1.00 0.00 C ATOM 137 CD LYS A 9 -11.494 -2.008 6.779 1.00 0.00 C ATOM 138 CE LYS A 9 -11.125 -0.581 7.153 1.00 0.00 C ATOM 139 NZ LYS A 9 -12.126 0.400 6.650 1.00 0.00 N ATOM 0 H LYS A 9 -8.495 -4.495 6.688 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.607 -2.929 4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.720 -1.637 5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.939 -3.324 4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.553 -3.937 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.589 -2.686 7.499 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.033 -2.009 5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.169 -2.419 7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.048 -0.498 8.237 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.144 -0.341 6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.839 1.361 6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.181 0.339 5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.058 0.186 7.060 1.00 0.00 H new ATOM 153 N LEU A 10 -7.082 -1.914 7.467 1.00 0.00 N ATOM 154 CA LEU A 10 -6.466 -0.887 8.295 1.00 0.00 C ATOM 155 C LEU A 10 -4.988 -0.718 7.951 1.00 0.00 C ATOM 156 O LEU A 10 -4.463 0.395 7.966 1.00 0.00 O ATOM 157 CB LEU A 10 -6.660 -1.236 9.784 1.00 0.00 C ATOM 158 CG LEU A 10 -5.386 -1.452 10.616 1.00 0.00 C ATOM 159 CD1 LEU A 10 -5.630 -1.063 12.067 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.922 -2.899 10.527 1.00 0.00 C ATOM 0 H LEU A 10 -7.269 -2.790 7.955 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.953 0.067 8.095 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.237 -0.436 10.248 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.263 -2.142 9.845 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.600 -0.815 10.210 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.719 -1.221 12.644 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.915 -0.012 12.119 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.431 -1.677 12.478 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.019 -3.029 11.123 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.705 -3.556 10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.710 -3.150 9.488 1.00 0.00 H new ATOM 172 N PHE A 11 -4.322 -1.824 7.640 1.00 0.00 N ATOM 173 CA PHE A 11 -2.909 -1.778 7.292 1.00 0.00 C ATOM 174 C PHE A 11 -2.719 -1.184 5.902 1.00 0.00 C ATOM 175 O PHE A 11 -1.661 -0.643 5.587 1.00 0.00 O ATOM 176 CB PHE A 11 -2.283 -3.180 7.388 1.00 0.00 C ATOM 177 CG PHE A 11 -2.412 -4.018 6.145 1.00 0.00 C ATOM 178 CD1 PHE A 11 -1.726 -3.694 4.982 1.00 0.00 C ATOM 179 CD2 PHE A 11 -3.219 -5.137 6.148 1.00 0.00 C ATOM 180 CE1 PHE A 11 -1.849 -4.475 3.850 1.00 0.00 C ATOM 181 CE2 PHE A 11 -3.348 -5.922 5.021 1.00 0.00 C ATOM 182 CZ PHE A 11 -2.664 -5.590 3.869 1.00 0.00 C ATOM 0 H PHE A 11 -4.735 -2.757 7.622 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.397 -1.132 8.005 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.225 -3.074 7.629 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.747 -3.713 8.218 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.089 -2.822 4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.758 -5.402 7.046 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.309 -4.215 2.952 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.983 -6.795 5.040 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.766 -6.201 2.984 1.00 0.00 H new ATOM 192 N VAL A 12 -3.755 -1.284 5.077 1.00 0.00 N ATOM 193 CA VAL A 12 -3.704 -0.752 3.724 1.00 0.00 C ATOM 194 C VAL A 12 -3.741 0.772 3.738 1.00 0.00 C ATOM 195 O VAL A 12 -3.276 1.421 2.800 1.00 0.00 O ATOM 196 CB VAL A 12 -4.869 -1.277 2.866 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.702 -0.850 1.416 1.00 0.00 C ATOM 198 CG2 VAL A 12 -4.976 -2.792 2.973 1.00 0.00 C ATOM 0 H VAL A 12 -4.639 -1.729 5.323 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.765 -1.089 3.285 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.795 -0.843 3.245 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.536 -1.231 0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.683 0.238 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.767 -1.251 1.024 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.806 -3.142 2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.049 -3.248 2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.150 -3.072 4.012 1.00 0.00 H new ATOM 208 N ASP A 13 -4.296 1.343 4.806 1.00 0.00 N ATOM 209 CA ASP A 13 -4.387 2.793 4.925 1.00 0.00 C ATOM 210 C ASP A 13 -3.220 3.364 5.725 1.00 0.00 C ATOM 211 O ASP A 13 -3.189 4.559 6.021 1.00 0.00 O ATOM 212 CB ASP A 13 -5.713 3.196 5.570 1.00 0.00 C ATOM 213 CG ASP A 13 -6.901 2.924 4.668 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.889 1.892 3.965 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.843 3.743 4.664 1.00 0.00 O ATOM 0 H ASP A 13 -4.686 0.826 5.594 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.340 3.208 3.918 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.839 2.652 6.506 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.685 4.257 5.819 1.00 0.00 H new ATOM 220 N LYS A 14 -2.243 2.521 6.041 1.00 0.00 N ATOM 221 CA LYS A 14 -1.064 2.964 6.767 1.00 0.00 C ATOM 222 C LYS A 14 0.149 2.726 5.900 1.00 0.00 C ATOM 223 O LYS A 14 1.101 3.506 5.906 1.00 0.00 O ATOM 224 CB LYS A 14 -0.932 2.247 8.116 1.00 0.00 C ATOM 225 CG LYS A 14 -0.418 0.819 8.013 1.00 0.00 C ATOM 226 CD LYS A 14 -0.159 0.219 9.386 1.00 0.00 C ATOM 227 CE LYS A 14 1.326 0.183 9.709 1.00 0.00 C ATOM 228 NZ LYS A 14 1.591 0.486 11.142 1.00 0.00 N ATOM 0 H LYS A 14 -2.246 1.529 5.805 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.154 4.027 6.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.259 2.819 8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.905 2.237 8.607 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.145 0.207 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.502 0.804 7.429 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.683 0.802 10.143 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.565 -0.792 9.425 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.726 -0.801 9.466 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.851 0.904 9.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.615 0.451 11.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.232 1.436 11.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.111 -0.217 11.740 1.00 0.00 H new ATOM 242 N ILE A 15 0.082 1.663 5.113 1.00 0.00 N ATOM 243 CA ILE A 15 1.146 1.351 4.199 1.00 0.00 C ATOM 244 C ILE A 15 1.072 2.306 3.008 1.00 0.00 C ATOM 245 O ILE A 15 2.026 2.467 2.250 1.00 0.00 O ATOM 246 CB ILE A 15 1.068 -0.105 3.723 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.207 -0.333 2.924 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.131 -1.054 4.910 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.279 -1.715 2.333 1.00 0.00 C ATOM 0 H ILE A 15 -0.701 1.009 5.096 1.00 0.00 H new ATOM 0 HA ILE A 15 2.099 1.473 4.714 1.00 0.00 H new ATOM 0 HB ILE A 15 1.921 -0.306 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.070 -0.173 3.570 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.267 0.404 2.123 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.075 -2.083 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.069 -0.905 5.445 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.295 -0.854 5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.208 -1.824 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.567 -1.869 1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.248 -2.455 3.133 1.00 0.00 H new ATOM 261 N ARG A 16 -0.060 2.982 2.862 1.00 0.00 N ATOM 262 CA ARG A 16 -0.197 3.947 1.794 1.00 0.00 C ATOM 263 C ARG A 16 0.294 5.301 2.285 1.00 0.00 C ATOM 264 O ARG A 16 0.179 6.306 1.586 1.00 0.00 O ATOM 265 CB ARG A 16 -1.648 4.038 1.316 1.00 0.00 C ATOM 266 CG ARG A 16 -1.785 4.507 -0.123 1.00 0.00 C ATOM 267 CD ARG A 16 -3.210 4.934 -0.435 1.00 0.00 C ATOM 268 NE ARG A 16 -3.638 6.061 0.391 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.288 7.324 0.159 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.506 7.627 -0.870 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.722 8.288 0.960 1.00 0.00 N ATOM 0 H ARG A 16 -0.879 2.879 3.461 1.00 0.00 H new ATOM 0 HA ARG A 16 0.405 3.627 0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.117 3.059 1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.194 4.722 1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.107 5.341 -0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.488 3.705 -0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.284 5.207 -1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.884 4.092 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.240 5.869 1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.169 6.890 -1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.242 8.597 -1.042 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.323 8.061 1.752 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.455 9.256 0.784 1.00 0.00 H new ATOM 285 N GLU A 17 0.846 5.313 3.505 1.00 0.00 N ATOM 286 CA GLU A 17 1.361 6.531 4.100 1.00 0.00 C ATOM 287 C GLU A 17 2.886 6.476 4.235 1.00 0.00 C ATOM 288 O GLU A 17 3.557 7.507 4.233 1.00 0.00 O ATOM 289 CB GLU A 17 0.689 6.757 5.460 1.00 0.00 C ATOM 290 CG GLU A 17 1.653 6.942 6.626 1.00 0.00 C ATOM 291 CD GLU A 17 2.381 8.271 6.579 1.00 0.00 C ATOM 292 OE1 GLU A 17 1.721 9.300 6.326 1.00 0.00 O ATOM 293 OE2 GLU A 17 3.612 8.282 6.794 1.00 0.00 O ATOM 0 H GLU A 17 0.943 4.485 4.093 1.00 0.00 H new ATOM 0 HA GLU A 17 1.127 7.373 3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.050 7.637 5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.040 5.908 5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.101 6.868 7.563 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.383 6.132 6.621 1.00 0.00 H new ATOM 300 N TYR A 18 3.424 5.269 4.333 1.00 0.00 N ATOM 301 CA TYR A 18 4.865 5.081 4.446 1.00 0.00 C ATOM 302 C TYR A 18 5.478 4.818 3.068 1.00 0.00 C ATOM 303 O TYR A 18 6.648 5.116 2.834 1.00 0.00 O ATOM 304 CB TYR A 18 5.180 3.912 5.393 1.00 0.00 C ATOM 305 CG TYR A 18 5.120 2.582 4.692 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.023 2.277 3.928 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.153 1.658 4.758 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.924 1.105 3.245 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.072 0.461 4.068 1.00 0.00 C ATOM 310 CZ TYR A 18 4.951 0.189 3.307 1.00 0.00 C ATOM 311 OH TYR A 18 4.858 -0.998 2.618 1.00 0.00 O ATOM 0 H TYR A 18 2.884 4.403 4.337 1.00 0.00 H new ATOM 0 HA TYR A 18 5.300 5.992 4.856 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.173 4.051 5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.472 3.917 6.222 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.213 2.989 3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.028 1.875 5.353 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.044 0.893 2.656 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.879 -0.255 4.124 1.00 0.00 H new ATOM 0 HH TYR A 18 5.668 -1.528 2.769 1.00 0.00 H new ATOM 321 N ARG A 19 4.675 4.267 2.152 1.00 0.00 N ATOM 322 CA ARG A 19 5.146 3.983 0.803 1.00 0.00 C ATOM 323 C ARG A 19 4.994 5.227 -0.050 1.00 0.00 C ATOM 324 O ARG A 19 5.756 5.461 -0.989 1.00 0.00 O ATOM 325 CB ARG A 19 4.359 2.823 0.191 1.00 0.00 C ATOM 326 CG ARG A 19 5.129 2.063 -0.877 1.00 0.00 C ATOM 327 CD ARG A 19 5.709 0.767 -0.332 1.00 0.00 C ATOM 328 NE ARG A 19 6.328 -0.040 -1.381 1.00 0.00 N ATOM 329 CZ ARG A 19 7.478 0.270 -1.975 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.138 1.368 -1.625 1.00 0.00 N ATOM 331 NH2 ARG A 19 7.970 -0.519 -2.919 1.00 0.00 N ATOM 0 H ARG A 19 3.702 4.012 2.324 1.00 0.00 H new ATOM 0 HA ARG A 19 6.196 3.695 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.073 2.131 0.983 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.437 3.209 -0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.468 1.843 -1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.934 2.689 -1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.450 0.995 0.434 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.919 0.191 0.150 1.00 0.00 H new ATOM 0 HE ARG A 19 5.850 -0.892 -1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.764 1.978 -0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.019 1.601 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.467 -1.364 -3.191 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.851 -0.281 -3.374 1.00 0.00 H new ATOM 345 N THR A 20 4.005 6.032 0.309 1.00 0.00 N ATOM 346 CA THR A 20 3.728 7.278 -0.381 1.00 0.00 C ATOM 347 C THR A 20 4.901 8.238 -0.228 1.00 0.00 C ATOM 348 O THR A 20 5.181 9.038 -1.118 1.00 0.00 O ATOM 349 CB THR A 20 2.470 7.901 0.213 1.00 0.00 C ATOM 350 OG1 THR A 20 2.379 9.280 -0.100 1.00 0.00 O ATOM 351 CG2 THR A 20 2.431 7.755 1.706 1.00 0.00 C ATOM 0 H THR A 20 3.374 5.838 1.086 1.00 0.00 H new ATOM 0 HA THR A 20 3.579 7.080 -1.442 1.00 0.00 H new ATOM 0 HB THR A 20 1.628 7.366 -0.227 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.562 9.651 0.293 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.520 8.211 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.447 6.697 1.969 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.298 8.250 2.143 1.00 0.00 H new ATOM 359 N LYS A 21 5.582 8.156 0.914 1.00 0.00 N ATOM 360 CA LYS A 21 6.723 9.021 1.179 1.00 0.00 C ATOM 361 C LYS A 21 7.991 8.452 0.551 1.00 0.00 C ATOM 362 O LYS A 21 8.901 9.196 0.183 1.00 0.00 O ATOM 363 CB LYS A 21 6.919 9.198 2.686 1.00 0.00 C ATOM 364 CG LYS A 21 7.370 10.593 3.082 1.00 0.00 C ATOM 365 CD LYS A 21 6.808 10.997 4.436 1.00 0.00 C ATOM 366 CE LYS A 21 5.314 11.270 4.360 1.00 0.00 C ATOM 367 NZ LYS A 21 4.998 12.381 3.422 1.00 0.00 N ATOM 0 H LYS A 21 5.362 7.502 1.665 1.00 0.00 H new ATOM 0 HA LYS A 21 6.522 9.994 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.982 8.970 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.656 8.474 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.459 10.629 3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.049 11.309 2.325 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.998 10.205 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.324 11.888 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.796 10.366 4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.939 11.517 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.319 13.030 3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.870 12.898 3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.584 11.993 2.551 1.00 0.00 H new ATOM 381 N ARG A 22 8.041 7.131 0.426 1.00 0.00 N ATOM 382 CA ARG A 22 9.195 6.462 -0.162 1.00 0.00 C ATOM 383 C ARG A 22 9.007 6.249 -1.665 1.00 0.00 C ATOM 384 O ARG A 22 9.935 5.838 -2.361 1.00 0.00 O ATOM 385 CB ARG A 22 9.436 5.117 0.527 1.00 0.00 C ATOM 386 CG ARG A 22 10.399 5.201 1.700 1.00 0.00 C ATOM 387 CD ARG A 22 9.997 4.255 2.820 1.00 0.00 C ATOM 388 NE ARG A 22 9.062 4.879 3.754 1.00 0.00 N ATOM 389 CZ ARG A 22 9.384 5.882 4.567 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.616 6.377 4.566 1.00 0.00 N ATOM 391 NH2 ARG A 22 8.473 6.391 5.385 1.00 0.00 N ATOM 0 H ARG A 22 7.296 6.502 0.724 1.00 0.00 H new ATOM 0 HA ARG A 22 10.064 7.104 -0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.483 4.721 0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.826 4.408 -0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.407 4.959 1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.426 6.223 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.541 3.361 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.888 3.933 3.359 1.00 0.00 H new ATOM 0 HE ARG A 22 8.106 4.525 3.784 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.321 5.988 3.940 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.857 7.146 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.525 6.014 5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.720 7.160 6.008 1.00 0.00 H new ATOM 405 N GLN A 23 7.802 6.529 -2.161 1.00 0.00 N ATOM 406 CA GLN A 23 7.501 6.364 -3.581 1.00 0.00 C ATOM 407 C GLN A 23 8.551 7.048 -4.454 1.00 0.00 C ATOM 408 O GLN A 23 8.954 6.517 -5.488 1.00 0.00 O ATOM 409 CB GLN A 23 6.113 6.928 -3.891 1.00 0.00 C ATOM 410 CG GLN A 23 6.055 8.449 -3.895 1.00 0.00 C ATOM 411 CD GLN A 23 4.675 8.977 -4.229 1.00 0.00 C ATOM 412 OE1 GLN A 23 3.822 8.245 -4.731 1.00 0.00 O ATOM 413 NE2 GLN A 23 4.447 10.254 -3.951 1.00 0.00 N ATOM 0 H GLN A 23 7.021 6.870 -1.601 1.00 0.00 H new ATOM 0 HA GLN A 23 7.517 5.298 -3.808 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.790 6.559 -4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.404 6.549 -3.155 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.356 8.823 -2.917 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.773 8.835 -4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.183 10.825 -3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.536 10.665 -4.153 1.00 0.00 H new ATOM 422 N THR A 24 8.988 8.230 -4.030 1.00 0.00 N ATOM 423 CA THR A 24 9.988 8.990 -4.773 1.00 0.00 C ATOM 424 C THR A 24 11.247 8.159 -5.006 1.00 0.00 C ATOM 425 O THR A 24 12.099 8.045 -4.125 1.00 0.00 O ATOM 426 CB THR A 24 10.343 10.275 -4.022 1.00 0.00 C ATOM 427 OG1 THR A 24 9.200 10.812 -3.381 1.00 0.00 O ATOM 428 CG2 THR A 24 10.916 11.351 -4.918 1.00 0.00 C ATOM 0 H THR A 24 8.665 8.683 -3.175 1.00 0.00 H new ATOM 0 HA THR A 24 9.563 9.248 -5.743 1.00 0.00 H new ATOM 0 HB THR A 24 11.103 9.987 -3.296 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.447 11.632 -2.905 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.146 12.235 -4.323 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.827 10.984 -5.390 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.188 11.610 -5.687 1.00 0.00 H new ATOM 436 N SER A 25 11.357 7.583 -6.199 1.00 0.00 N ATOM 437 CA SER A 25 12.513 6.765 -6.548 1.00 0.00 C ATOM 438 C SER A 25 13.050 7.137 -7.927 1.00 0.00 C ATOM 439 O SER A 25 13.625 6.303 -8.625 1.00 0.00 O ATOM 440 CB SER A 25 12.142 5.281 -6.515 1.00 0.00 C ATOM 441 OG SER A 25 11.511 4.885 -7.720 1.00 0.00 O ATOM 0 H SER A 25 10.661 7.667 -6.939 1.00 0.00 H new ATOM 0 HA SER A 25 13.295 6.954 -5.812 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.039 4.682 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.478 5.088 -5.673 1.00 0.00 H new ATOM 0 HG SER A 25 11.286 3.932 -7.674 1.00 0.00 H new ATOM 447 N GLY A 26 12.859 8.395 -8.313 1.00 0.00 N ATOM 448 CA GLY A 26 13.332 8.853 -9.607 1.00 0.00 C ATOM 449 C GLY A 26 12.207 9.052 -10.603 1.00 0.00 C ATOM 450 O GLY A 26 12.364 8.775 -11.792 1.00 0.00 O ATOM 0 H GLY A 26 12.386 9.105 -7.754 1.00 0.00 H new ATOM 0 HA2 GLY A 26 13.871 9.792 -9.481 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.042 8.129 -10.007 1.00 0.00 H new ATOM 454 N GLY A 27 11.066 9.535 -10.118 1.00 0.00 N ATOM 455 CA GLY A 27 9.928 9.765 -10.988 1.00 0.00 C ATOM 456 C GLY A 27 9.498 8.511 -11.729 1.00 0.00 C ATOM 457 O GLY A 27 9.361 8.527 -12.952 1.00 0.00 O ATOM 0 H GLY A 27 10.910 9.771 -9.138 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.092 10.138 -10.396 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.178 10.542 -11.710 1.00 0.00 H new ATOM 461 N PRO A 28 9.276 7.399 -11.007 1.00 0.00 N ATOM 462 CA PRO A 28 8.859 6.131 -11.615 1.00 0.00 C ATOM 463 C PRO A 28 7.391 6.141 -12.028 1.00 0.00 C ATOM 464 O PRO A 28 6.729 7.175 -11.973 1.00 0.00 O ATOM 465 CB PRO A 28 9.089 5.120 -10.494 1.00 0.00 C ATOM 466 CG PRO A 28 8.903 5.907 -9.243 1.00 0.00 C ATOM 467 CD PRO A 28 9.417 7.288 -9.543 1.00 0.00 C ATOM 0 HA PRO A 28 9.409 5.913 -12.530 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.381 4.293 -10.553 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.088 4.688 -10.547 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.853 5.936 -8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.451 5.458 -8.414 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.838 8.053 -9.025 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.454 7.407 -9.230 1.00 0.00 H new ATOM 475 N VAL A 29 6.894 4.976 -12.441 1.00 0.00 N ATOM 476 CA VAL A 29 5.502 4.824 -12.867 1.00 0.00 C ATOM 477 C VAL A 29 5.058 5.979 -13.771 1.00 0.00 C ATOM 478 O VAL A 29 5.885 6.767 -14.230 1.00 0.00 O ATOM 479 CB VAL A 29 4.557 4.682 -11.643 1.00 0.00 C ATOM 480 CG1 VAL A 29 4.009 6.027 -11.179 1.00 0.00 C ATOM 481 CG2 VAL A 29 3.422 3.717 -11.955 1.00 0.00 C ATOM 0 H VAL A 29 7.440 4.116 -12.490 1.00 0.00 H new ATOM 0 HA VAL A 29 5.439 3.907 -13.453 1.00 0.00 H new ATOM 0 HB VAL A 29 5.149 4.277 -10.822 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.354 5.876 -10.321 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.836 6.678 -10.894 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.445 6.489 -11.989 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.770 3.630 -11.086 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.849 4.092 -12.803 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.834 2.738 -12.200 1.00 0.00 H new ATOM 491 N ASP A 30 3.753 6.069 -14.031 1.00 0.00 N ATOM 492 CA ASP A 30 3.205 7.122 -14.887 1.00 0.00 C ATOM 493 C ASP A 30 3.841 8.473 -14.572 1.00 0.00 C ATOM 494 O ASP A 30 4.015 9.313 -15.454 1.00 0.00 O ATOM 495 CB ASP A 30 1.687 7.209 -14.717 1.00 0.00 C ATOM 496 CG ASP A 30 1.281 7.517 -13.289 1.00 0.00 C ATOM 497 OD1 ASP A 30 1.180 8.714 -12.946 1.00 0.00 O ATOM 498 OD2 ASP A 30 1.064 6.562 -12.515 1.00 0.00 O ATOM 0 H ASP A 30 3.055 5.424 -13.660 1.00 0.00 H new ATOM 0 HA ASP A 30 3.435 6.867 -15.921 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.294 7.981 -15.378 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.235 6.266 -15.025 1.00 0.00 H new ATOM 503 N ALA A 31 4.193 8.667 -13.306 1.00 0.00 N ATOM 504 CA ALA A 31 4.821 9.903 -12.865 1.00 0.00 C ATOM 505 C ALA A 31 3.915 11.109 -13.097 1.00 0.00 C ATOM 506 O ALA A 31 4.378 12.250 -13.104 1.00 0.00 O ATOM 507 CB ALA A 31 6.153 10.093 -13.573 1.00 0.00 C ATOM 0 H ALA A 31 4.053 7.980 -12.566 1.00 0.00 H new ATOM 0 HA ALA A 31 4.995 9.827 -11.792 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.615 11.021 -13.236 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.811 9.255 -13.342 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.989 10.139 -14.650 1.00 0.00 H new ATOM 513 N GLY A 32 2.621 10.855 -13.276 1.00 0.00 N ATOM 514 CA GLY A 32 1.680 11.939 -13.491 1.00 0.00 C ATOM 515 C GLY A 32 1.567 12.835 -12.272 1.00 0.00 C ATOM 516 O GLY A 32 2.577 13.157 -11.647 1.00 0.00 O ATOM 0 H GLY A 32 2.210 9.922 -13.276 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.997 12.531 -14.349 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.700 11.527 -13.732 1.00 0.00 H new ATOM 520 N PRO A 33 0.346 13.252 -11.896 1.00 0.00 N ATOM 521 CA PRO A 33 0.144 14.110 -10.726 1.00 0.00 C ATOM 522 C PRO A 33 0.435 13.373 -9.433 1.00 0.00 C ATOM 523 O PRO A 33 -0.472 13.048 -8.667 1.00 0.00 O ATOM 524 CB PRO A 33 -1.333 14.500 -10.815 1.00 0.00 C ATOM 525 CG PRO A 33 -1.969 13.401 -11.594 1.00 0.00 C ATOM 526 CD PRO A 33 -0.925 12.919 -12.565 1.00 0.00 C ATOM 0 HA PRO A 33 0.813 14.970 -10.722 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.778 14.592 -9.824 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.459 15.462 -11.312 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.292 12.594 -10.937 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.855 13.758 -12.120 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.013 11.848 -12.750 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.013 13.418 -13.530 1.00 0.00 H new ATOM 534 N GLU A 34 1.716 13.098 -9.210 1.00 0.00 N ATOM 535 CA GLU A 34 2.157 12.380 -8.023 1.00 0.00 C ATOM 536 C GLU A 34 1.874 10.886 -8.159 1.00 0.00 C ATOM 537 O GLU A 34 2.410 10.081 -7.398 1.00 0.00 O ATOM 538 CB GLU A 34 1.472 12.932 -6.769 1.00 0.00 C ATOM 539 CG GLU A 34 2.216 12.619 -5.482 1.00 0.00 C ATOM 540 CD GLU A 34 3.612 13.212 -5.455 1.00 0.00 C ATOM 541 OE1 GLU A 34 3.881 14.132 -6.256 1.00 0.00 O ATOM 542 OE2 GLU A 34 4.435 12.756 -4.633 1.00 0.00 O ATOM 0 H GLU A 34 2.471 13.365 -9.842 1.00 0.00 H new ATOM 0 HA GLU A 34 3.233 12.524 -7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.371 14.013 -6.867 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.464 12.522 -6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.646 13.002 -4.635 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.282 11.538 -5.359 1.00 0.00 H new ATOM 549 N TYR A 35 1.023 10.520 -9.129 1.00 0.00 N ATOM 550 CA TYR A 35 0.665 9.123 -9.368 1.00 0.00 C ATOM 551 C TYR A 35 0.320 8.407 -8.062 1.00 0.00 C ATOM 552 O TYR A 35 0.323 7.184 -7.999 1.00 0.00 O ATOM 553 CB TYR A 35 1.826 8.412 -10.053 1.00 0.00 C ATOM 554 CG TYR A 35 3.018 8.288 -9.149 1.00 0.00 C ATOM 555 CD1 TYR A 35 3.020 7.358 -8.126 1.00 0.00 C ATOM 556 CD2 TYR A 35 4.120 9.112 -9.294 1.00 0.00 C ATOM 557 CE1 TYR A 35 4.083 7.243 -7.270 1.00 0.00 C ATOM 558 CE2 TYR A 35 5.200 9.007 -8.440 1.00 0.00 C ATOM 559 CZ TYR A 35 5.177 8.069 -7.426 1.00 0.00 C ATOM 560 OH TYR A 35 6.249 7.956 -6.573 1.00 0.00 O ATOM 0 H TYR A 35 0.570 11.180 -9.761 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.216 9.100 -10.009 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.507 7.420 -10.371 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.108 8.960 -10.952 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.166 6.709 -7.999 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.136 9.847 -10.085 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.065 6.510 -6.477 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.056 9.653 -8.564 1.00 0.00 H new ATOM 0 HH TYR A 35 6.935 8.610 -6.821 1.00 0.00 H new ATOM 570 N GLN A 36 0.034 9.181 -7.023 1.00 0.00 N ATOM 571 CA GLN A 36 -0.302 8.634 -5.706 1.00 0.00 C ATOM 572 C GLN A 36 -1.239 7.434 -5.813 1.00 0.00 C ATOM 573 O GLN A 36 -1.268 6.575 -4.933 1.00 0.00 O ATOM 574 CB GLN A 36 -0.946 9.712 -4.836 1.00 0.00 C ATOM 575 CG GLN A 36 -1.940 10.580 -5.587 1.00 0.00 C ATOM 576 CD GLN A 36 -2.132 11.939 -4.944 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.027 12.621 -4.662 1.00 0.00 O flip ATOM 578 NE2 GLN A 36 -3.259 12.373 -4.704 1.00 0.00 N flip ATOM 0 H GLN A 36 0.027 10.200 -7.064 1.00 0.00 H new ATOM 0 HA GLN A 36 0.627 8.297 -5.246 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.453 9.236 -3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.164 10.346 -4.418 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.597 10.713 -6.613 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.900 10.067 -5.636 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.081 11.815 -4.937 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.371 13.290 -4.272 1.00 0.00 H new ATOM 587 N GLN A 37 -2.000 7.383 -6.896 1.00 0.00 N ATOM 588 CA GLN A 37 -2.936 6.287 -7.122 1.00 0.00 C ATOM 589 C GLN A 37 -2.195 5.022 -7.541 1.00 0.00 C ATOM 590 O GLN A 37 -2.657 3.908 -7.296 1.00 0.00 O ATOM 591 CB GLN A 37 -3.964 6.671 -8.187 1.00 0.00 C ATOM 592 CG GLN A 37 -4.994 5.587 -8.457 1.00 0.00 C ATOM 593 CD GLN A 37 -6.192 6.100 -9.233 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.149 6.217 -10.458 1.00 0.00 O ATOM 595 NE2 GLN A 37 -7.269 6.412 -8.522 1.00 0.00 N ATOM 0 H GLN A 37 -1.989 8.087 -7.634 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.458 6.089 -6.186 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.478 7.579 -7.873 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.443 6.905 -9.115 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.525 4.776 -9.014 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.332 5.168 -7.509 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.261 6.299 -7.508 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.104 6.764 -8.990 1.00 0.00 H new ATOM 604 N ASP A 38 -1.037 5.207 -8.162 1.00 0.00 N ATOM 605 CA ASP A 38 -0.217 4.092 -8.604 1.00 0.00 C ATOM 606 C ASP A 38 0.600 3.542 -7.440 1.00 0.00 C ATOM 607 O ASP A 38 1.008 2.382 -7.446 1.00 0.00 O ATOM 608 CB ASP A 38 0.706 4.536 -9.742 1.00 0.00 C ATOM 609 CG ASP A 38 0.300 3.945 -11.077 1.00 0.00 C ATOM 610 OD1 ASP A 38 -0.572 4.536 -11.748 1.00 0.00 O ATOM 611 OD2 ASP A 38 0.855 2.892 -11.454 1.00 0.00 O ATOM 0 H ASP A 38 -0.645 6.125 -8.371 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.869 3.300 -8.972 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.696 5.624 -9.811 1.00 0.00 H new ATOM 0 HB3 ASP A 38 1.730 4.240 -9.513 1.00 0.00 H new ATOM 616 N LEU A 39 0.825 4.383 -6.433 1.00 0.00 N ATOM 617 CA LEU A 39 1.580 3.977 -5.257 1.00 0.00 C ATOM 618 C LEU A 39 0.750 3.026 -4.397 1.00 0.00 C ATOM 619 O LEU A 39 1.294 2.184 -3.683 1.00 0.00 O ATOM 620 CB LEU A 39 2.008 5.209 -4.446 1.00 0.00 C ATOM 621 CG LEU A 39 1.040 5.647 -3.340 1.00 0.00 C ATOM 622 CD1 LEU A 39 1.388 4.964 -2.027 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.059 7.162 -3.181 1.00 0.00 C ATOM 0 H LEU A 39 0.495 5.348 -6.411 1.00 0.00 H new ATOM 0 HA LEU A 39 2.478 3.451 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.978 5.004 -3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.146 6.043 -5.134 1.00 0.00 H new ATOM 0 HG LEU A 39 0.032 5.347 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.691 5.286 -1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.319 3.883 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.403 5.232 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.366 7.454 -2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.066 7.488 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.759 7.630 -4.119 1.00 0.00 H new ATOM 635 N ASP A 40 -0.573 3.165 -4.476 1.00 0.00 N ATOM 636 CA ASP A 40 -1.476 2.316 -3.710 1.00 0.00 C ATOM 637 C ASP A 40 -1.720 0.981 -4.418 1.00 0.00 C ATOM 638 O ASP A 40 -2.440 0.124 -3.906 1.00 0.00 O ATOM 639 CB ASP A 40 -2.807 3.031 -3.476 1.00 0.00 C ATOM 640 CG ASP A 40 -3.738 2.243 -2.576 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.414 2.085 -1.380 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.790 1.783 -3.067 1.00 0.00 O ATOM 0 H ASP A 40 -1.040 3.857 -5.062 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.004 2.111 -2.749 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.618 4.008 -3.031 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.295 3.206 -4.435 1.00 0.00 H new ATOM 647 N ARG A 41 -1.114 0.802 -5.590 1.00 0.00 N ATOM 648 CA ARG A 41 -1.270 -0.438 -6.342 1.00 0.00 C ATOM 649 C ARG A 41 -0.077 -1.358 -6.098 1.00 0.00 C ATOM 650 O ARG A 41 -0.207 -2.583 -6.123 1.00 0.00 O ATOM 651 CB ARG A 41 -1.435 -0.147 -7.840 1.00 0.00 C ATOM 652 CG ARG A 41 -0.122 -0.021 -8.602 1.00 0.00 C ATOM 653 CD ARG A 41 -0.213 1.020 -9.707 1.00 0.00 C ATOM 654 NE ARG A 41 -0.016 0.432 -11.030 1.00 0.00 N ATOM 655 CZ ARG A 41 -0.950 -0.258 -11.681 1.00 0.00 C ATOM 656 NH1 ARG A 41 -2.146 -0.448 -11.136 1.00 0.00 N ATOM 657 NH2 ARG A 41 -0.689 -0.759 -12.881 1.00 0.00 N ATOM 0 H ARG A 41 -0.514 1.496 -6.036 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.172 -0.942 -5.995 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.028 -0.943 -8.290 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.001 0.777 -7.959 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.676 0.250 -7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.144 -0.987 -9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.188 1.506 -9.668 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.536 1.794 -9.539 1.00 0.00 H new ATOM 0 HE ARG A 41 0.890 0.558 -11.481 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.353 -0.064 -10.214 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.858 -0.978 -11.640 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.227 -0.616 -13.305 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.405 -1.288 -13.380 1.00 0.00 H new ATOM 671 N GLU A 42 1.083 -0.756 -5.852 1.00 0.00 N ATOM 672 CA GLU A 42 2.298 -1.517 -5.591 1.00 0.00 C ATOM 673 C GLU A 42 2.316 -2.009 -4.149 1.00 0.00 C ATOM 674 O GLU A 42 2.819 -3.094 -3.857 1.00 0.00 O ATOM 675 CB GLU A 42 3.534 -0.657 -5.867 1.00 0.00 C ATOM 676 CG GLU A 42 4.846 -1.407 -5.698 1.00 0.00 C ATOM 677 CD GLU A 42 6.004 -0.719 -6.394 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.588 0.210 -5.798 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.326 -1.110 -7.536 1.00 0.00 O ATOM 0 H GLU A 42 1.206 0.256 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 42 2.315 -2.380 -6.257 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.476 -0.267 -6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.527 0.202 -5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.071 -1.504 -4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.737 -2.417 -6.094 1.00 0.00 H new ATOM 686 N LEU A 43 1.752 -1.205 -3.251 1.00 0.00 N ATOM 687 CA LEU A 43 1.692 -1.559 -1.838 1.00 0.00 C ATOM 688 C LEU A 43 0.587 -2.581 -1.581 1.00 0.00 C ATOM 689 O LEU A 43 0.526 -3.192 -0.516 1.00 0.00 O ATOM 690 CB LEU A 43 1.490 -0.294 -0.986 1.00 0.00 C ATOM 691 CG LEU A 43 0.047 0.031 -0.567 1.00 0.00 C ATOM 692 CD1 LEU A 43 -0.038 1.447 -0.024 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.920 -0.146 -1.728 1.00 0.00 C ATOM 0 H LEU A 43 1.330 -0.304 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 43 2.638 -2.019 -1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.093 -0.391 -0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.883 0.557 -1.542 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.239 -0.669 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.065 1.663 0.269 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.615 1.544 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.276 2.152 -0.794 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.931 0.092 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.637 0.522 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.885 -1.178 -2.077 1.00 0.00 H new ATOM 705 N PHE A 44 -0.281 -2.770 -2.569 1.00 0.00 N ATOM 706 CA PHE A 44 -1.371 -3.726 -2.456 1.00 0.00 C ATOM 707 C PHE A 44 -0.913 -5.091 -2.964 1.00 0.00 C ATOM 708 O PHE A 44 -1.493 -6.121 -2.622 1.00 0.00 O ATOM 709 CB PHE A 44 -2.593 -3.221 -3.237 1.00 0.00 C ATOM 710 CG PHE A 44 -3.431 -4.305 -3.860 1.00 0.00 C ATOM 711 CD1 PHE A 44 -4.051 -5.261 -3.074 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.595 -4.360 -5.234 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.820 -6.256 -3.648 1.00 0.00 C ATOM 714 CE2 PHE A 44 -4.363 -5.351 -5.814 1.00 0.00 C ATOM 715 CZ PHE A 44 -4.976 -6.301 -5.020 1.00 0.00 C ATOM 0 H PHE A 44 -0.249 -2.271 -3.458 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.660 -3.831 -1.410 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.221 -2.636 -2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.252 -2.547 -4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.933 -5.229 -2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.117 -3.620 -5.859 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.298 -6.997 -3.025 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.484 -5.383 -6.887 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.576 -7.077 -5.471 1.00 0.00 H new ATOM 725 N LYS A 45 0.143 -5.086 -3.774 1.00 0.00 N ATOM 726 CA LYS A 45 0.695 -6.316 -4.319 1.00 0.00 C ATOM 727 C LYS A 45 1.467 -7.076 -3.247 1.00 0.00 C ATOM 728 O LYS A 45 1.619 -8.294 -3.330 1.00 0.00 O ATOM 729 CB LYS A 45 1.610 -6.007 -5.506 1.00 0.00 C ATOM 730 CG LYS A 45 1.466 -6.988 -6.657 1.00 0.00 C ATOM 731 CD LYS A 45 1.726 -6.317 -7.997 1.00 0.00 C ATOM 732 CE LYS A 45 3.129 -5.735 -8.067 1.00 0.00 C ATOM 733 NZ LYS A 45 4.145 -6.775 -8.391 1.00 0.00 N ATOM 0 H LYS A 45 0.632 -4.240 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.129 -6.941 -4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.395 -5.002 -5.868 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.646 -6.009 -5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.163 -7.815 -6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.462 -7.413 -6.651 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.591 -7.042 -8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.994 -5.525 -8.156 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.159 -4.950 -8.822 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.377 -5.269 -7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.088 -6.339 -8.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.134 -7.512 -7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.923 -7.202 -9.313 1.00 0.00 H new ATOM 747 N LEU A 46 1.949 -6.357 -2.234 1.00 0.00 N ATOM 748 CA LEU A 46 2.690 -6.986 -1.157 1.00 0.00 C ATOM 749 C LEU A 46 1.789 -7.947 -0.398 1.00 0.00 C ATOM 750 O LEU A 46 2.202 -9.041 -0.019 1.00 0.00 O ATOM 751 CB LEU A 46 3.272 -5.935 -0.206 1.00 0.00 C ATOM 752 CG LEU A 46 2.252 -5.171 0.642 1.00 0.00 C ATOM 753 CD1 LEU A 46 1.999 -5.885 1.962 1.00 0.00 C ATOM 754 CD2 LEU A 46 2.736 -3.752 0.896 1.00 0.00 C ATOM 0 H LEU A 46 1.838 -5.347 -2.142 1.00 0.00 H new ATOM 0 HA LEU A 46 3.520 -7.545 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.977 -6.428 0.463 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.841 -5.215 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 46 1.313 -5.131 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.271 -5.322 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.612 -6.885 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.932 -5.960 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.001 -3.220 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.688 -3.782 1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.866 -3.236 -0.055 1.00 0.00 H new ATOM 766 N LYS A 47 0.542 -7.537 -0.193 1.00 0.00 N ATOM 767 CA LYS A 47 -0.420 -8.372 0.512 1.00 0.00 C ATOM 768 C LYS A 47 -0.445 -9.777 -0.086 1.00 0.00 C ATOM 769 O LYS A 47 -0.745 -10.752 0.604 1.00 0.00 O ATOM 770 CB LYS A 47 -1.814 -7.746 0.446 1.00 0.00 C ATOM 771 CG LYS A 47 -2.827 -8.405 1.368 1.00 0.00 C ATOM 772 CD LYS A 47 -4.252 -8.028 0.993 1.00 0.00 C ATOM 773 CE LYS A 47 -4.464 -6.522 1.045 1.00 0.00 C ATOM 774 NZ LYS A 47 -5.711 -6.113 0.342 1.00 0.00 N ATOM 0 H LYS A 47 0.176 -6.637 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.117 -8.443 1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.740 -6.689 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.179 -7.803 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.712 -9.488 1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.630 -8.108 2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.474 -8.393 -0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.950 -8.518 1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.510 -6.197 2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.610 -6.019 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.819 -5.080 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.657 -6.400 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.529 -6.573 0.790 1.00 0.00 H new ATOM 788 N GLN A 48 -0.117 -9.872 -1.373 1.00 0.00 N ATOM 789 CA GLN A 48 -0.089 -11.155 -2.062 1.00 0.00 C ATOM 790 C GLN A 48 1.124 -11.969 -1.628 1.00 0.00 C ATOM 791 O GLN A 48 1.004 -13.143 -1.278 1.00 0.00 O ATOM 792 CB GLN A 48 -0.066 -10.946 -3.577 1.00 0.00 C ATOM 793 CG GLN A 48 -1.344 -10.333 -4.128 1.00 0.00 C ATOM 794 CD GLN A 48 -2.581 -11.117 -3.736 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.760 -12.262 -4.149 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.443 -10.501 -2.936 1.00 0.00 N ATOM 0 H GLN A 48 0.133 -9.074 -1.957 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.991 -11.706 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.775 -10.302 -3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.106 -11.905 -4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.437 -9.309 -3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.279 -10.282 -5.215 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.254 -9.551 -2.618 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.294 -10.978 -2.640 1.00 0.00 H new ATOM 805 N MET A 49 2.296 -11.336 -1.645 1.00 0.00 N ATOM 806 CA MET A 49 3.528 -12.006 -1.243 1.00 0.00 C ATOM 807 C MET A 49 3.464 -12.404 0.226 1.00 0.00 C ATOM 808 O MET A 49 4.075 -13.388 0.641 1.00 0.00 O ATOM 809 CB MET A 49 4.742 -11.102 -1.492 1.00 0.00 C ATOM 810 CG MET A 49 4.733 -9.821 -0.676 1.00 0.00 C ATOM 811 SD MET A 49 6.342 -9.008 -0.639 1.00 0.00 S ATOM 812 CE MET A 49 5.975 -7.470 -1.484 1.00 0.00 C ATOM 0 H MET A 49 2.417 -10.365 -1.932 1.00 0.00 H new ATOM 0 HA MET A 49 3.637 -12.908 -1.846 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.651 -11.660 -1.265 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.781 -10.846 -2.551 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.994 -9.136 -1.091 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.421 -10.047 0.344 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.880 -7.091 -1.959 1.00 0.00 H new ATOM 0 HE2 MET A 49 5.213 -7.645 -2.243 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.609 -6.738 -0.764 1.00 0.00 H new ATOM 822 N TYR A 50 2.711 -11.636 1.005 1.00 0.00 N ATOM 823 CA TYR A 50 2.556 -11.913 2.426 1.00 0.00 C ATOM 824 C TYR A 50 1.455 -12.943 2.658 1.00 0.00 C ATOM 825 O TYR A 50 1.426 -13.614 3.690 1.00 0.00 O ATOM 826 CB TYR A 50 2.251 -10.622 3.183 1.00 0.00 C ATOM 827 CG TYR A 50 3.455 -9.719 3.314 1.00 0.00 C ATOM 828 CD1 TYR A 50 4.479 -10.028 4.201 1.00 0.00 C ATOM 829 CD2 TYR A 50 3.577 -8.568 2.544 1.00 0.00 C ATOM 830 CE1 TYR A 50 5.588 -9.215 4.320 1.00 0.00 C ATOM 831 CE2 TYR A 50 4.684 -7.754 2.657 1.00 0.00 C ATOM 832 CZ TYR A 50 5.687 -8.079 3.546 1.00 0.00 C ATOM 833 OH TYR A 50 6.791 -7.267 3.659 1.00 0.00 O ATOM 0 H TYR A 50 2.199 -10.817 0.676 1.00 0.00 H new ATOM 0 HA TYR A 50 3.491 -12.327 2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.454 -10.085 2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.878 -10.869 4.177 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.406 -10.919 4.807 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.794 -8.308 1.848 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.374 -9.468 5.016 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.766 -6.864 2.051 1.00 0.00 H new ATOM 0 HH TYR A 50 6.705 -6.510 3.043 1.00 0.00 H new ATOM 843 N GLY A 51 0.557 -13.072 1.685 1.00 0.00 N ATOM 844 CA GLY A 51 -0.523 -14.032 1.796 1.00 0.00 C ATOM 845 C GLY A 51 -0.092 -15.423 1.374 1.00 0.00 C ATOM 846 O GLY A 51 -0.658 -16.418 1.825 1.00 0.00 O ATOM 0 H GLY A 51 0.560 -12.528 0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.879 -14.060 2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.360 -13.709 1.178 1.00 0.00 H new ATOM 850 N LYS A 52 0.916 -15.491 0.507 1.00 0.00 N ATOM 851 CA LYS A 52 1.426 -16.770 0.028 1.00 0.00 C ATOM 852 C LYS A 52 2.695 -17.162 0.778 1.00 0.00 C ATOM 853 O LYS A 52 2.970 -18.345 0.979 1.00 0.00 O ATOM 854 CB LYS A 52 1.708 -16.700 -1.474 1.00 0.00 C ATOM 855 CG LYS A 52 1.986 -18.055 -2.104 1.00 0.00 C ATOM 856 CD LYS A 52 0.714 -18.875 -2.247 1.00 0.00 C ATOM 857 CE LYS A 52 -0.062 -18.487 -3.494 1.00 0.00 C ATOM 858 NZ LYS A 52 0.771 -18.595 -4.723 1.00 0.00 N ATOM 0 H LYS A 52 1.394 -14.676 0.123 1.00 0.00 H new ATOM 0 HA LYS A 52 0.666 -17.529 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.854 -16.244 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.564 -16.047 -1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.442 -17.915 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.705 -18.601 -1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.966 -19.935 -2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.087 -18.731 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.937 -19.129 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.426 -17.465 -3.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.204 -19.006 -5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.101 -17.649 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.591 -19.206 -4.534 1.00 0.00 H new ATOM 872 N ALA A 53 3.463 -16.159 1.193 1.00 0.00 N ATOM 873 CA ALA A 53 4.703 -16.396 1.924 1.00 0.00 C ATOM 874 C ALA A 53 4.469 -16.368 3.431 1.00 0.00 C ATOM 875 O ALA A 53 5.244 -16.939 4.198 1.00 0.00 O ATOM 876 CB ALA A 53 5.750 -15.365 1.531 1.00 0.00 C ATOM 0 H ALA A 53 3.248 -15.174 1.035 1.00 0.00 H new ATOM 0 HA ALA A 53 5.067 -17.389 1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.671 -15.553 2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.948 -15.437 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.383 -14.366 1.766 1.00 0.00 H new ATOM 882 N ASP A 54 3.397 -15.700 3.850 1.00 0.00 N ATOM 883 CA ASP A 54 3.061 -15.599 5.266 1.00 0.00 C ATOM 884 C ASP A 54 4.139 -14.836 6.031 1.00 0.00 C ATOM 885 O ASP A 54 4.508 -15.210 7.145 1.00 0.00 O ATOM 886 CB ASP A 54 2.875 -16.994 5.871 1.00 0.00 C ATOM 887 CG ASP A 54 1.435 -17.465 5.807 1.00 0.00 C ATOM 888 OD1 ASP A 54 1.022 -17.967 4.740 1.00 0.00 O ATOM 889 OD2 ASP A 54 0.721 -17.331 6.823 1.00 0.00 O ATOM 0 H ASP A 54 2.746 -15.221 3.228 1.00 0.00 H new ATOM 0 HA ASP A 54 2.125 -15.048 5.352 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.510 -17.704 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 54 3.205 -16.983 6.910 1.00 0.00 H new ATOM 894 N MET A 55 4.638 -13.762 5.427 1.00 0.00 N ATOM 895 CA MET A 55 5.671 -12.943 6.051 1.00 0.00 C ATOM 896 C MET A 55 6.903 -13.779 6.387 1.00 0.00 C ATOM 897 O MET A 55 7.503 -13.622 7.450 1.00 0.00 O ATOM 898 CB MET A 55 5.128 -12.282 7.320 1.00 0.00 C ATOM 899 CG MET A 55 3.783 -11.602 7.125 1.00 0.00 C ATOM 900 SD MET A 55 2.749 -11.670 8.602 1.00 0.00 S ATOM 901 CE MET A 55 2.305 -13.404 8.623 1.00 0.00 C ATOM 0 H MET A 55 4.343 -13.439 4.506 1.00 0.00 H new ATOM 0 HA MET A 55 5.963 -12.169 5.341 1.00 0.00 H new ATOM 0 HB2 MET A 55 5.034 -13.037 8.101 1.00 0.00 H new ATOM 0 HB3 MET A 55 5.850 -11.546 7.673 1.00 0.00 H new ATOM 0 HG2 MET A 55 3.944 -10.561 6.847 1.00 0.00 H new ATOM 0 HG3 MET A 55 3.257 -12.076 6.296 1.00 0.00 H new ATOM 0 HE1 MET A 55 1.446 -13.552 9.277 1.00 0.00 H new ATOM 0 HE2 MET A 55 2.052 -13.727 7.613 1.00 0.00 H new ATOM 0 HE3 MET A 55 3.146 -13.991 8.992 1.00 0.00 H new ATOM 911 N ASN A 56 7.274 -14.669 5.472 1.00 0.00 N ATOM 912 CA ASN A 56 8.434 -15.530 5.670 1.00 0.00 C ATOM 913 C ASN A 56 9.676 -14.945 5.000 1.00 0.00 C ATOM 914 O ASN A 56 10.803 -15.273 5.372 1.00 0.00 O ATOM 915 CB ASN A 56 8.155 -16.929 5.118 1.00 0.00 C ATOM 916 CG ASN A 56 7.525 -17.843 6.151 1.00 0.00 C ATOM 917 OD1 ASN A 56 8.327 -18.294 7.109 1.00 0.00 O flip ATOM 918 ND2 ASN A 56 6.333 -18.141 6.089 1.00 0.00 N flip ATOM 0 H ASN A 56 6.788 -14.813 4.587 1.00 0.00 H new ATOM 0 HA ASN A 56 8.623 -15.597 6.741 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.494 -16.851 4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 56 9.088 -17.371 4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.753 -17.771 5.335 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.924 -18.758 6.791 1.00 0.00 H new ATOM 925 N THR A 57 9.464 -14.081 4.012 1.00 0.00 N ATOM 926 CA THR A 57 10.570 -13.457 3.294 1.00 0.00 C ATOM 927 C THR A 57 10.705 -11.977 3.655 1.00 0.00 C ATOM 928 O THR A 57 11.468 -11.246 3.023 1.00 0.00 O ATOM 929 CB THR A 57 10.371 -13.608 1.784 1.00 0.00 C ATOM 930 OG1 THR A 57 11.259 -12.764 1.074 1.00 0.00 O ATOM 931 CG2 THR A 57 8.965 -13.283 1.330 1.00 0.00 C ATOM 0 H THR A 57 8.538 -13.797 3.691 1.00 0.00 H new ATOM 0 HA THR A 57 11.488 -13.964 3.591 1.00 0.00 H new ATOM 0 HB THR A 57 10.570 -14.658 1.570 1.00 0.00 H new ATOM 0 HG1 THR A 57 11.867 -12.325 1.704 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.893 -13.410 0.250 1.00 0.00 H new ATOM 0 HG22 THR A 57 8.260 -13.953 1.822 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.728 -12.251 1.590 1.00 0.00 H new ATOM 939 N PHE A 58 9.966 -11.540 4.671 1.00 0.00 N ATOM 940 CA PHE A 58 10.012 -10.149 5.107 1.00 0.00 C ATOM 941 C PHE A 58 9.539 -10.016 6.552 1.00 0.00 C ATOM 942 O PHE A 58 8.967 -10.950 7.115 1.00 0.00 O ATOM 943 CB PHE A 58 9.149 -9.278 4.191 1.00 0.00 C ATOM 944 CG PHE A 58 9.652 -9.213 2.778 1.00 0.00 C ATOM 945 CD1 PHE A 58 10.872 -8.623 2.489 1.00 0.00 C ATOM 946 CD2 PHE A 58 8.905 -9.742 1.737 1.00 0.00 C ATOM 947 CE1 PHE A 58 11.339 -8.563 1.189 1.00 0.00 C ATOM 948 CE2 PHE A 58 9.365 -9.684 0.435 1.00 0.00 C ATOM 949 CZ PHE A 58 10.584 -9.094 0.162 1.00 0.00 C ATOM 0 H PHE A 58 9.329 -12.129 5.207 1.00 0.00 H new ATOM 0 HA PHE A 58 11.046 -9.809 5.051 1.00 0.00 H new ATOM 0 HB2 PHE A 58 8.130 -9.666 4.188 1.00 0.00 H new ATOM 0 HB3 PHE A 58 9.104 -8.268 4.599 1.00 0.00 H new ATOM 0 HD1 PHE A 58 11.465 -8.205 3.289 1.00 0.00 H new ATOM 0 HD2 PHE A 58 7.952 -10.205 1.946 1.00 0.00 H new ATOM 0 HE1 PHE A 58 12.292 -8.102 0.977 1.00 0.00 H new ATOM 0 HE2 PHE A 58 8.773 -10.099 -0.367 1.00 0.00 H new ATOM 0 HZ PHE A 58 10.946 -9.048 -0.854 1.00 0.00 H new ATOM 959 N PRO A 59 9.780 -8.850 7.180 1.00 0.00 N ATOM 960 CA PRO A 59 9.392 -8.592 8.563 1.00 0.00 C ATOM 961 C PRO A 59 7.951 -8.099 8.692 1.00 0.00 C ATOM 962 O PRO A 59 7.651 -7.272 9.553 1.00 0.00 O ATOM 963 CB PRO A 59 10.373 -7.493 9.012 1.00 0.00 C ATOM 964 CG PRO A 59 11.175 -7.118 7.798 1.00 0.00 C ATOM 965 CD PRO A 59 10.463 -7.692 6.606 1.00 0.00 C ATOM 0 HA PRO A 59 9.434 -9.499 9.166 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.836 -6.630 9.404 1.00 0.00 H new ATOM 0 HB3 PRO A 59 11.022 -7.854 9.810 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.260 -6.035 7.712 1.00 0.00 H new ATOM 0 HG3 PRO A 59 12.189 -7.513 7.869 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.761 -6.981 6.170 1.00 0.00 H new ATOM 0 HD3 PRO A 59 11.158 -7.979 5.817 1.00 0.00 H new ATOM 973 N ASN A 60 7.065 -8.607 7.834 1.00 0.00 N ATOM 974 CA ASN A 60 5.651 -8.223 7.847 1.00 0.00 C ATOM 975 C ASN A 60 5.485 -6.717 8.011 1.00 0.00 C ATOM 976 O ASN A 60 4.487 -6.251 8.558 1.00 0.00 O ATOM 977 CB ASN A 60 4.904 -8.955 8.966 1.00 0.00 C ATOM 978 CG ASN A 60 5.579 -8.810 10.317 1.00 0.00 C ATOM 979 OD1 ASN A 60 5.524 -7.608 10.883 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 6.143 -9.766 10.848 1.00 0.00 N flip ATOM 0 H ASN A 60 7.304 -9.291 7.116 1.00 0.00 H new ATOM 0 HA ASN A 60 5.224 -8.511 6.886 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.887 -8.569 9.030 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.828 -10.013 8.714 1.00 0.00 H new ATOM 0 HD21 ASN A 60 6.162 -10.672 10.379 1.00 0.00 H new ATOM 0 HD22 ASN A 60 6.592 -9.653 11.757 1.00 0.00 H new ATOM 987 N PHE A 61 6.475 -5.967 7.533 1.00 0.00 N ATOM 988 CA PHE A 61 6.468 -4.509 7.616 1.00 0.00 C ATOM 989 C PHE A 61 7.872 -3.975 7.370 1.00 0.00 C ATOM 990 O PHE A 61 8.776 -4.189 8.177 1.00 0.00 O ATOM 991 CB PHE A 61 5.963 -4.031 8.986 1.00 0.00 C ATOM 992 CG PHE A 61 6.104 -2.550 9.200 1.00 0.00 C ATOM 993 CD1 PHE A 61 5.364 -1.655 8.444 1.00 0.00 C ATOM 994 CD2 PHE A 61 6.974 -2.055 10.158 1.00 0.00 C ATOM 995 CE1 PHE A 61 5.492 -0.292 8.639 1.00 0.00 C ATOM 996 CE2 PHE A 61 7.106 -0.693 10.356 1.00 0.00 C ATOM 997 CZ PHE A 61 6.363 0.189 9.596 1.00 0.00 C ATOM 0 H PHE A 61 7.303 -6.352 7.078 1.00 0.00 H new ATOM 0 HA PHE A 61 5.790 -4.128 6.853 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.914 -4.306 9.092 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.511 -4.556 9.768 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.680 -2.026 7.695 1.00 0.00 H new ATOM 0 HD2 PHE A 61 7.555 -2.741 10.757 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.911 0.396 8.043 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.789 -0.319 11.104 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.463 1.253 9.750 1.00 0.00 H new