USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 373 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -140:sc= -1.01 (180deg=-3.86!) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0758 (180deg=-0.448) USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= -0.532 (180deg=-3.58!) USER MOD Single : A 20 THR OG1 : rot -63:sc= 0.46 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00143 USER MOD Single : A 26 ASN : amide:sc= -0.224 K(o=-0.22,f=-1.6) USER MOD Single : A 27 CYS SG : rot 87:sc= 0.912 USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0578) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 74:sc= 0.038 USER MOD Single : A 34 CYS SG : rot 87:sc= -2.84 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-2.2!,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-3.3!) USER MOD Single : A 47 LYS NZ :NH3+ -138:sc= -1.3 (180deg=-3.76!) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.091 10.430 1.999 1.00 0.00 N ATOM 89 CA LYS A 10 6.784 10.754 2.559 1.00 0.00 C ATOM 90 C LYS A 10 5.796 11.123 1.458 1.00 0.00 C ATOM 91 O LYS A 10 4.726 10.526 1.347 1.00 0.00 O ATOM 92 CB LYS A 10 6.907 11.907 3.557 1.00 0.00 C ATOM 93 CG LYS A 10 5.717 12.031 4.493 1.00 0.00 C ATOM 94 CD LYS A 10 5.516 13.465 4.954 1.00 0.00 C ATOM 95 CE LYS A 10 4.125 13.676 5.531 1.00 0.00 C ATOM 96 NZ LYS A 10 3.967 13.011 6.854 1.00 0.00 N ATOM 0 HA LYS A 10 6.409 9.871 3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.812 11.769 4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.025 12.841 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.817 11.681 3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.866 11.387 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.265 13.715 5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.669 14.143 4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.933 14.744 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.381 13.285 4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.006 13.178 7.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.125 11.988 6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.660 13.402 7.524 1.00 0.00 H new ATOM 110 N GLU A 11 6.163 12.109 0.645 1.00 0.00 N ATOM 111 CA GLU A 11 5.308 12.556 -0.448 1.00 0.00 C ATOM 112 C GLU A 11 4.562 11.380 -1.071 1.00 0.00 C ATOM 113 O GLU A 11 3.347 11.432 -1.263 1.00 0.00 O ATOM 114 CB GLU A 11 6.139 13.271 -1.515 1.00 0.00 C ATOM 115 CG GLU A 11 5.308 14.105 -2.476 1.00 0.00 C ATOM 116 CD GLU A 11 5.070 15.515 -1.969 1.00 0.00 C ATOM 117 OE1 GLU A 11 5.061 15.709 -0.736 1.00 0.00 O ATOM 118 OE2 GLU A 11 4.894 16.424 -2.808 1.00 0.00 O ATOM 0 H GLU A 11 7.046 12.613 0.723 1.00 0.00 H new ATOM 0 HA GLU A 11 4.576 13.253 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.868 13.916 -1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.701 12.530 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.812 14.150 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.348 13.615 -2.640 1.00 0.00 H new ATOM 125 N LEU A 12 5.299 10.320 -1.386 1.00 0.00 N ATOM 126 CA LEU A 12 4.709 9.130 -1.989 1.00 0.00 C ATOM 127 C LEU A 12 3.774 8.429 -1.008 1.00 0.00 C ATOM 128 O LEU A 12 2.709 7.942 -1.389 1.00 0.00 O ATOM 129 CB LEU A 12 5.807 8.166 -2.441 1.00 0.00 C ATOM 130 CG LEU A 12 6.948 8.781 -3.253 1.00 0.00 C ATOM 131 CD1 LEU A 12 8.027 7.745 -3.526 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.421 9.362 -4.557 1.00 0.00 C ATOM 0 H LEU A 12 6.306 10.261 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 12 4.128 9.442 -2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.232 7.691 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.348 7.377 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 12 7.389 9.590 -2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.831 8.200 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.425 7.376 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.600 6.915 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.246 9.795 -5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.954 8.572 -5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.685 10.136 -4.339 1.00 0.00 H new ATOM 144 N LEU A 13 4.178 8.384 0.257 1.00 0.00 N ATOM 145 CA LEU A 13 3.375 7.746 1.294 1.00 0.00 C ATOM 146 C LEU A 13 2.014 8.422 1.423 1.00 0.00 C ATOM 147 O LEU A 13 0.991 7.756 1.579 1.00 0.00 O ATOM 148 CB LEU A 13 4.109 7.791 2.635 1.00 0.00 C ATOM 149 CG LEU A 13 3.247 7.574 3.880 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.885 6.105 4.028 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.968 8.076 5.122 1.00 0.00 C ATOM 0 H LEU A 13 5.057 8.782 0.589 1.00 0.00 H new ATOM 0 HA LEU A 13 3.217 6.706 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.892 7.033 2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.603 8.759 2.724 1.00 0.00 H new ATOM 0 HG LEU A 13 2.325 8.144 3.765 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.272 5.969 4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.328 5.777 3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.796 5.513 4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.340 7.914 5.998 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.906 7.534 5.242 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.175 9.141 5.017 1.00 0.00 H new ATOM 163 N MET A 14 2.010 9.749 1.354 1.00 0.00 N ATOM 164 CA MET A 14 0.773 10.516 1.460 1.00 0.00 C ATOM 165 C MET A 14 -0.082 10.343 0.209 1.00 0.00 C ATOM 166 O MET A 14 -1.303 10.212 0.292 1.00 0.00 O ATOM 167 CB MET A 14 1.084 11.998 1.679 1.00 0.00 C ATOM 168 CG MET A 14 1.225 12.379 3.143 1.00 0.00 C ATOM 169 SD MET A 14 1.318 14.163 3.391 1.00 0.00 S ATOM 170 CE MET A 14 2.910 14.524 2.655 1.00 0.00 C ATOM 0 H MET A 14 2.848 10.316 1.225 1.00 0.00 H new ATOM 0 HA MET A 14 0.213 10.140 2.316 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.007 12.248 1.156 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.292 12.597 1.231 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.377 11.982 3.701 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.121 11.912 3.551 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.432 15.263 3.262 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.503 13.611 2.605 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.765 14.918 1.649 1.00 0.00 H new ATOM 180 N LYS A 15 0.567 10.343 -0.951 1.00 0.00 N ATOM 181 CA LYS A 15 -0.133 10.186 -2.220 1.00 0.00 C ATOM 182 C LYS A 15 -0.796 8.815 -2.309 1.00 0.00 C ATOM 183 O LYS A 15 -1.918 8.687 -2.801 1.00 0.00 O ATOM 184 CB LYS A 15 0.837 10.372 -3.388 1.00 0.00 C ATOM 185 CG LYS A 15 1.121 11.828 -3.717 1.00 0.00 C ATOM 186 CD LYS A 15 2.161 11.959 -4.816 1.00 0.00 C ATOM 187 CE LYS A 15 1.565 11.670 -6.186 1.00 0.00 C ATOM 188 NZ LYS A 15 0.543 12.682 -6.571 1.00 0.00 N ATOM 0 H LYS A 15 1.578 10.450 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.909 10.950 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.776 9.872 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.427 9.882 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.198 12.318 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.470 12.343 -2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.579 12.966 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.984 11.270 -4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.360 11.655 -6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.111 10.679 -6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.433 12.688 -7.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.367 12.443 -6.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.848 13.623 -6.249 1.00 0.00 H new ATOM 202 N LEU A 16 -0.095 7.792 -1.830 1.00 0.00 N ATOM 203 CA LEU A 16 -0.616 6.430 -1.855 1.00 0.00 C ATOM 204 C LEU A 16 -1.896 6.321 -1.032 1.00 0.00 C ATOM 205 O LEU A 16 -2.810 5.576 -1.384 1.00 0.00 O ATOM 206 CB LEU A 16 0.432 5.453 -1.320 1.00 0.00 C ATOM 207 CG LEU A 16 0.007 3.986 -1.247 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.206 3.422 -2.643 1.00 0.00 C ATOM 209 CD2 LEU A 16 1.043 3.167 -0.491 1.00 0.00 C ATOM 0 H LEU A 16 0.835 7.880 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.848 6.175 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.319 5.523 -1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.724 5.776 -0.321 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.937 3.928 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.508 2.377 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.985 3.991 -3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.722 3.493 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.724 2.126 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.003 3.232 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.146 3.556 0.522 1.00 0.00 H new ATOM 221 N ARG A 17 -1.954 7.071 0.063 1.00 0.00 N ATOM 222 CA ARG A 17 -3.123 7.060 0.936 1.00 0.00 C ATOM 223 C ARG A 17 -4.372 7.498 0.177 1.00 0.00 C ATOM 224 O ARG A 17 -5.435 6.892 0.310 1.00 0.00 O ATOM 225 CB ARG A 17 -2.896 7.977 2.139 1.00 0.00 C ATOM 226 CG ARG A 17 -3.632 7.531 3.392 1.00 0.00 C ATOM 227 CD ARG A 17 -3.394 8.490 4.548 1.00 0.00 C ATOM 228 NE ARG A 17 -4.253 9.668 4.468 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.534 9.669 4.818 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.102 8.560 5.271 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.250 10.782 4.716 1.00 0.00 N ATOM 0 H ARG A 17 -1.206 7.694 0.367 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.273 6.040 1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.828 8.025 2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.215 8.987 1.881 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.700 7.467 3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.301 6.531 3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.574 7.973 5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.350 8.802 4.551 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.847 10.538 4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.555 7.703 5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.086 8.564 5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.816 11.637 4.369 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.234 10.782 4.985 1.00 0.00 H new ATOM 245 N ARG A 18 -4.235 8.554 -0.618 1.00 0.00 N ATOM 246 CA ARG A 18 -5.353 9.074 -1.397 1.00 0.00 C ATOM 247 C ARG A 18 -5.622 8.195 -2.615 1.00 0.00 C ATOM 248 O ARG A 18 -6.759 8.083 -3.075 1.00 0.00 O ATOM 249 CB ARG A 18 -5.068 10.509 -1.843 1.00 0.00 C ATOM 250 CG ARG A 18 -3.901 10.626 -2.810 1.00 0.00 C ATOM 251 CD ARG A 18 -3.984 11.902 -3.632 1.00 0.00 C ATOM 252 NE ARG A 18 -4.874 11.756 -4.781 1.00 0.00 N ATOM 253 CZ ARG A 18 -4.561 11.062 -5.870 1.00 0.00 C ATOM 254 NH1 ARG A 18 -3.385 10.455 -5.957 1.00 0.00 N ATOM 255 NH2 ARG A 18 -5.424 10.975 -6.874 1.00 0.00 N ATOM 0 H ARG A 18 -3.361 9.066 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.239 9.068 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.962 10.918 -2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.863 11.120 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.964 10.611 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.891 9.763 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.338 12.717 -3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.987 12.176 -3.978 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.786 12.212 -4.745 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.719 10.520 -5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.147 9.923 -6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.329 11.441 -6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.182 10.442 -7.709 1.00 0.00 H new ATOM 269 N LYS A 19 -4.569 7.574 -3.134 1.00 0.00 N ATOM 270 CA LYS A 19 -4.690 6.705 -4.299 1.00 0.00 C ATOM 271 C LYS A 19 -5.502 5.458 -3.965 1.00 0.00 C ATOM 272 O LYS A 19 -6.364 5.039 -4.738 1.00 0.00 O ATOM 273 CB LYS A 19 -3.303 6.302 -4.807 1.00 0.00 C ATOM 274 CG LYS A 19 -2.718 7.277 -5.814 1.00 0.00 C ATOM 275 CD LYS A 19 -1.794 6.576 -6.796 1.00 0.00 C ATOM 276 CE LYS A 19 -0.711 7.513 -7.308 1.00 0.00 C ATOM 277 NZ LYS A 19 0.074 6.901 -8.416 1.00 0.00 N ATOM 0 H LYS A 19 -3.621 7.656 -2.766 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.210 7.258 -5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.624 6.218 -3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.365 5.314 -5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.525 7.767 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.168 8.058 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.333 5.715 -6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.375 6.196 -7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.167 8.440 -7.655 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.041 7.775 -6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.090 7.025 -8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.145 5.886 -8.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.174 7.364 -9.314 1.00 0.00 H new ATOM 291 N THR A 20 -5.223 4.868 -2.806 1.00 0.00 N ATOM 292 CA THR A 20 -5.928 3.669 -2.369 1.00 0.00 C ATOM 293 C THR A 20 -6.923 3.990 -1.260 1.00 0.00 C ATOM 294 O THR A 20 -8.106 3.666 -1.362 1.00 0.00 O ATOM 295 CB THR A 20 -4.947 2.592 -1.868 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.188 3.097 -0.764 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.006 2.157 -2.981 1.00 0.00 C ATOM 0 H THR A 20 -4.514 5.201 -2.153 1.00 0.00 H new ATOM 0 HA THR A 20 -6.466 3.285 -3.236 1.00 0.00 H new ATOM 0 HB THR A 20 -5.526 1.727 -1.545 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.644 3.856 -1.061 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.323 1.396 -2.603 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.586 1.746 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.434 3.017 -3.331 1.00 0.00 H new ATOM 305 N GLY A 21 -6.437 4.630 -0.201 1.00 0.00 N ATOM 306 CA GLY A 21 -7.298 4.984 0.912 1.00 0.00 C ATOM 307 C GLY A 21 -6.790 4.442 2.233 1.00 0.00 C ATOM 308 O GLY A 21 -7.030 5.032 3.287 1.00 0.00 O ATOM 0 H GLY A 21 -5.462 4.910 -0.094 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.378 6.069 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.302 4.601 0.727 1.00 0.00 H new ATOM 312 N TYR A 22 -6.089 3.316 2.178 1.00 0.00 N ATOM 313 CA TYR A 22 -5.550 2.692 3.381 1.00 0.00 C ATOM 314 C TYR A 22 -4.882 3.727 4.279 1.00 0.00 C ATOM 315 O TYR A 22 -4.710 4.883 3.892 1.00 0.00 O ATOM 316 CB TYR A 22 -4.545 1.600 3.008 1.00 0.00 C ATOM 317 CG TYR A 22 -5.173 0.409 2.319 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.443 0.432 0.956 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.497 -0.739 3.032 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.017 -0.653 0.323 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.070 -1.830 2.407 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.328 -1.782 1.053 1.00 0.00 C ATOM 323 OH TYR A 22 -6.900 -2.866 0.427 1.00 0.00 O ATOM 0 H TYR A 22 -5.880 2.816 1.314 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.379 2.243 3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.783 2.027 2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.038 1.261 3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.200 1.314 0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.298 -0.779 4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.221 -0.618 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.314 -2.715 2.975 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.055 -3.578 1.082 1.00 0.00 H new ATOM 333 N SER A 23 -4.507 3.304 5.482 1.00 0.00 N ATOM 334 CA SER A 23 -3.860 4.194 6.439 1.00 0.00 C ATOM 335 C SER A 23 -2.384 4.378 6.099 1.00 0.00 C ATOM 336 O SER A 23 -1.874 3.777 5.153 1.00 0.00 O ATOM 337 CB SER A 23 -4.003 3.643 7.859 1.00 0.00 C ATOM 338 OG SER A 23 -3.907 4.679 8.821 1.00 0.00 O ATOM 0 H SER A 23 -4.640 2.350 5.817 1.00 0.00 H new ATOM 0 HA SER A 23 -4.352 5.165 6.383 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.963 3.136 7.961 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.228 2.899 8.043 1.00 0.00 H new ATOM 0 HG SER A 23 -4.003 4.301 9.720 1.00 0.00 H new ATOM 344 N PHE A 24 -1.703 5.211 6.878 1.00 0.00 N ATOM 345 CA PHE A 24 -0.285 5.476 6.660 1.00 0.00 C ATOM 346 C PHE A 24 0.553 4.241 6.977 1.00 0.00 C ATOM 347 O PHE A 24 1.343 3.784 6.151 1.00 0.00 O ATOM 348 CB PHE A 24 0.174 6.653 7.522 1.00 0.00 C ATOM 349 CG PHE A 24 -0.239 7.991 6.978 1.00 0.00 C ATOM 350 CD1 PHE A 24 0.438 8.559 5.911 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.304 8.681 7.535 1.00 0.00 C ATOM 352 CE1 PHE A 24 0.060 9.790 5.408 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.686 9.912 7.036 1.00 0.00 C ATOM 354 CZ PHE A 24 -1.003 10.468 5.972 1.00 0.00 C ATOM 0 H PHE A 24 -2.110 5.715 7.666 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.145 5.729 5.609 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.232 6.537 8.527 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.260 6.626 7.612 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.271 8.034 5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.841 8.252 8.368 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.595 10.221 4.575 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.519 10.439 7.478 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.299 11.431 5.582 1.00 0.00 H new ATOM 364 N VAL A 25 0.376 3.706 8.181 1.00 0.00 N ATOM 365 CA VAL A 25 1.115 2.524 8.609 1.00 0.00 C ATOM 366 C VAL A 25 1.159 1.474 7.505 1.00 0.00 C ATOM 367 O VAL A 25 2.228 0.990 7.137 1.00 0.00 O ATOM 368 CB VAL A 25 0.493 1.900 9.872 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.259 0.653 10.284 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.458 2.914 11.005 1.00 0.00 C ATOM 0 H VAL A 25 -0.273 4.073 8.877 1.00 0.00 H new ATOM 0 HA VAL A 25 2.130 2.850 8.836 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.532 1.608 9.645 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.805 0.226 11.178 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.226 -0.078 9.476 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.296 0.916 10.494 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.015 2.456 11.890 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.473 3.239 11.234 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.139 3.775 10.705 1.00 0.00 H new ATOM 380 N ASN A 26 -0.012 1.126 6.979 1.00 0.00 N ATOM 381 CA ASN A 26 -0.107 0.133 5.916 1.00 0.00 C ATOM 382 C ASN A 26 0.648 0.592 4.672 1.00 0.00 C ATOM 383 O ASN A 26 1.572 -0.079 4.212 1.00 0.00 O ATOM 384 CB ASN A 26 -1.574 -0.132 5.567 1.00 0.00 C ATOM 385 CG ASN A 26 -2.451 -0.235 6.800 1.00 0.00 C ATOM 386 OD1 ASN A 26 -3.319 0.607 7.030 1.00 0.00 O ATOM 387 ND2 ASN A 26 -2.229 -1.273 7.599 1.00 0.00 N ATOM 0 H ASN A 26 -0.907 1.517 7.272 1.00 0.00 H new ATOM 0 HA ASN A 26 0.348 -0.791 6.275 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.943 0.670 4.928 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.647 -1.056 4.994 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.789 -1.396 8.442 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.498 -1.947 7.369 1.00 0.00 H new ATOM 394 N CYS A 27 0.248 1.739 4.135 1.00 0.00 N ATOM 395 CA CYS A 27 0.887 2.289 2.944 1.00 0.00 C ATOM 396 C CYS A 27 2.406 2.198 3.051 1.00 0.00 C ATOM 397 O CYS A 27 3.064 1.599 2.200 1.00 0.00 O ATOM 398 CB CYS A 27 0.464 3.745 2.739 1.00 0.00 C ATOM 399 SG CYS A 27 -1.302 3.962 2.419 1.00 0.00 S ATOM 0 H CYS A 27 -0.515 2.306 4.505 1.00 0.00 H new ATOM 0 HA CYS A 27 0.566 1.701 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.735 4.319 3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.028 4.162 1.904 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.939 4.055 3.548 1.00 0.00 H new ATOM 405 N LYS A 28 2.957 2.798 4.100 1.00 0.00 N ATOM 406 CA LYS A 28 4.398 2.786 4.319 1.00 0.00 C ATOM 407 C LYS A 28 4.973 1.393 4.085 1.00 0.00 C ATOM 408 O LYS A 28 6.048 1.243 3.504 1.00 0.00 O ATOM 409 CB LYS A 28 4.723 3.251 5.741 1.00 0.00 C ATOM 410 CG LYS A 28 6.170 3.674 5.928 1.00 0.00 C ATOM 411 CD LYS A 28 6.512 3.858 7.397 1.00 0.00 C ATOM 412 CE LYS A 28 6.242 5.282 7.857 1.00 0.00 C ATOM 413 NZ LYS A 28 7.275 6.232 7.357 1.00 0.00 N ATOM 0 H LYS A 28 2.427 3.299 4.813 1.00 0.00 H new ATOM 0 HA LYS A 28 4.854 3.472 3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.073 4.087 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.496 2.445 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.829 2.923 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.350 4.606 5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.926 3.163 7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.562 3.614 7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.259 5.597 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.217 5.313 8.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.177 7.143 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.222 5.841 7.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.148 6.376 6.335 1.00 0.00 H new ATOM 427 N LYS A 29 4.249 0.376 4.540 1.00 0.00 N ATOM 428 CA LYS A 29 4.685 -1.006 4.377 1.00 0.00 C ATOM 429 C LYS A 29 4.673 -1.412 2.907 1.00 0.00 C ATOM 430 O LYS A 29 5.656 -1.943 2.392 1.00 0.00 O ATOM 431 CB LYS A 29 3.783 -1.945 5.183 1.00 0.00 C ATOM 432 CG LYS A 29 4.493 -3.193 5.679 1.00 0.00 C ATOM 433 CD LYS A 29 3.534 -4.136 6.386 1.00 0.00 C ATOM 434 CE LYS A 29 4.280 -5.178 7.205 1.00 0.00 C ATOM 435 NZ LYS A 29 4.870 -6.241 6.345 1.00 0.00 N ATOM 0 H LYS A 29 3.358 0.483 5.024 1.00 0.00 H new ATOM 0 HA LYS A 29 5.707 -1.084 4.749 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.380 -1.403 6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.936 -2.241 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.957 -3.708 4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.295 -2.910 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.874 -3.564 7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.903 -4.634 5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.071 -4.693 7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.598 -5.630 7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.370 -6.932 6.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.113 -6.722 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.540 -5.813 5.675 1.00 0.00 H new ATOM 449 N ALA A 30 3.554 -1.156 2.236 1.00 0.00 N ATOM 450 CA ALA A 30 3.416 -1.491 0.824 1.00 0.00 C ATOM 451 C ALA A 30 4.522 -0.845 -0.004 1.00 0.00 C ATOM 452 O ALA A 30 5.237 -1.525 -0.741 1.00 0.00 O ATOM 453 CB ALA A 30 2.050 -1.061 0.311 1.00 0.00 C ATOM 0 H ALA A 30 2.730 -0.718 2.648 1.00 0.00 H new ATOM 0 HA ALA A 30 3.506 -2.572 0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.961 -1.317 -0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.271 -1.573 0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.938 0.016 0.434 1.00 0.00 H new ATOM 459 N LEU A 31 4.657 0.470 0.122 1.00 0.00 N ATOM 460 CA LEU A 31 5.676 1.208 -0.616 1.00 0.00 C ATOM 461 C LEU A 31 7.060 0.614 -0.375 1.00 0.00 C ATOM 462 O LEU A 31 7.901 0.590 -1.273 1.00 0.00 O ATOM 463 CB LEU A 31 5.663 2.682 -0.206 1.00 0.00 C ATOM 464 CG LEU A 31 4.691 3.582 -0.971 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.538 4.921 -0.267 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.164 3.782 -2.403 1.00 0.00 C ATOM 0 H LEU A 31 4.074 1.047 0.728 1.00 0.00 H new ATOM 0 HA LEU A 31 5.448 1.130 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.423 2.741 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.670 3.082 -0.328 1.00 0.00 H new ATOM 0 HG LEU A 31 3.717 3.094 -0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.843 5.548 -0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.153 4.761 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.508 5.415 -0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.460 4.425 -2.932 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.149 4.248 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.222 2.816 -2.905 1.00 0.00 H new ATOM 478 N GLU A 32 7.289 0.134 0.844 1.00 0.00 N ATOM 479 CA GLU A 32 8.571 -0.461 1.202 1.00 0.00 C ATOM 480 C GLU A 32 8.741 -1.825 0.540 1.00 0.00 C ATOM 481 O GLU A 32 9.696 -2.053 -0.204 1.00 0.00 O ATOM 482 CB GLU A 32 8.687 -0.601 2.721 1.00 0.00 C ATOM 483 CG GLU A 32 9.037 0.698 3.428 1.00 0.00 C ATOM 484 CD GLU A 32 8.957 0.580 4.937 1.00 0.00 C ATOM 485 OE1 GLU A 32 8.116 -0.202 5.427 1.00 0.00 O ATOM 486 OE2 GLU A 32 9.735 1.271 5.628 1.00 0.00 O ATOM 0 H GLU A 32 6.604 0.146 1.599 1.00 0.00 H new ATOM 0 HA GLU A 32 9.361 0.199 0.844 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.743 -0.977 3.116 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.448 -1.347 2.951 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.044 1.002 3.144 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.360 1.484 3.092 1.00 0.00 H new ATOM 493 N THR A 33 7.808 -2.731 0.816 1.00 0.00 N ATOM 494 CA THR A 33 7.855 -4.073 0.249 1.00 0.00 C ATOM 495 C THR A 33 7.875 -4.026 -1.274 1.00 0.00 C ATOM 496 O THR A 33 8.496 -4.870 -1.922 1.00 0.00 O ATOM 497 CB THR A 33 6.652 -4.919 0.709 1.00 0.00 C ATOM 498 OG1 THR A 33 6.623 -4.992 2.139 1.00 0.00 O ATOM 499 CG2 THR A 33 6.723 -6.322 0.126 1.00 0.00 C ATOM 0 H THR A 33 7.011 -2.560 1.429 1.00 0.00 H new ATOM 0 HA THR A 33 8.774 -4.536 0.608 1.00 0.00 H new ATOM 0 HB THR A 33 5.741 -4.440 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.325 -4.133 2.504 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.864 -6.901 0.465 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.716 -6.265 -0.962 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.641 -6.808 0.458 1.00 0.00 H new ATOM 507 N CYS A 34 7.195 -3.036 -1.840 1.00 0.00 N ATOM 508 CA CYS A 34 7.135 -2.880 -3.289 1.00 0.00 C ATOM 509 C CYS A 34 8.401 -2.212 -3.817 1.00 0.00 C ATOM 510 O CYS A 34 9.101 -2.766 -4.663 1.00 0.00 O ATOM 511 CB CYS A 34 5.908 -2.057 -3.684 1.00 0.00 C ATOM 512 SG CYS A 34 4.344 -2.954 -3.550 1.00 0.00 S ATOM 0 H CYS A 34 6.677 -2.329 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 34 7.057 -3.872 -3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.861 -1.169 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.030 -1.712 -4.711 1.00 0.00 H new ATOM 0 HG CYS A 34 3.885 -2.847 -2.338 1.00 0.00 H new ATOM 518 N GLY A 35 8.688 -1.016 -3.311 1.00 0.00 N ATOM 519 CA GLY A 35 9.868 -0.291 -3.744 1.00 0.00 C ATOM 520 C GLY A 35 9.538 1.087 -4.281 1.00 0.00 C ATOM 521 O GLY A 35 9.849 1.406 -5.428 1.00 0.00 O ATOM 0 H GLY A 35 8.124 -0.537 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.559 -0.195 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.380 -0.865 -4.516 1.00 0.00 H new ATOM 525 N GLY A 36 8.902 1.908 -3.450 1.00 0.00 N ATOM 526 CA GLY A 36 8.538 3.250 -3.866 1.00 0.00 C ATOM 527 C GLY A 36 7.744 3.260 -5.158 1.00 0.00 C ATOM 528 O GLY A 36 7.954 4.118 -6.016 1.00 0.00 O ATOM 0 H GLY A 36 8.632 1.667 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.952 3.725 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.442 3.845 -3.994 1.00 0.00 H new ATOM 532 N ASP A 37 6.832 2.305 -5.297 1.00 0.00 N ATOM 533 CA ASP A 37 6.004 2.207 -6.494 1.00 0.00 C ATOM 534 C ASP A 37 4.525 2.331 -6.143 1.00 0.00 C ATOM 535 O ASP A 37 3.943 1.433 -5.533 1.00 0.00 O ATOM 536 CB ASP A 37 6.262 0.881 -7.211 1.00 0.00 C ATOM 537 CG ASP A 37 7.440 0.956 -8.162 1.00 0.00 C ATOM 538 OD1 ASP A 37 8.592 0.894 -7.685 1.00 0.00 O ATOM 539 OD2 ASP A 37 7.210 1.078 -9.384 1.00 0.00 O ATOM 0 H ASP A 37 6.647 1.587 -4.596 1.00 0.00 H new ATOM 0 HA ASP A 37 6.271 3.028 -7.159 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.445 0.101 -6.472 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.369 0.591 -7.765 1.00 0.00 H new ATOM 544 N LEU A 38 3.922 3.449 -6.531 1.00 0.00 N ATOM 545 CA LEU A 38 2.510 3.692 -6.257 1.00 0.00 C ATOM 546 C LEU A 38 1.638 2.623 -6.907 1.00 0.00 C ATOM 547 O LEU A 38 0.672 2.147 -6.311 1.00 0.00 O ATOM 548 CB LEU A 38 2.103 5.077 -6.763 1.00 0.00 C ATOM 549 CG LEU A 38 2.250 6.226 -5.765 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.229 6.095 -4.645 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.662 6.264 -5.200 1.00 0.00 C ATOM 0 H LEU A 38 4.389 4.202 -7.037 1.00 0.00 H new ATOM 0 HA LEU A 38 2.361 3.649 -5.178 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.700 5.310 -7.645 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.063 5.033 -7.085 1.00 0.00 H new ATOM 0 HG LEU A 38 2.065 7.163 -6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.349 6.922 -3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.223 6.118 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.382 5.151 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.748 7.088 -4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.876 5.324 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.375 6.407 -6.012 1.00 0.00 H new ATOM 563 N LYS A 39 1.985 2.249 -8.134 1.00 0.00 N ATOM 564 CA LYS A 39 1.237 1.234 -8.866 1.00 0.00 C ATOM 565 C LYS A 39 1.232 -0.090 -8.108 1.00 0.00 C ATOM 566 O LYS A 39 0.175 -0.587 -7.718 1.00 0.00 O ATOM 567 CB LYS A 39 1.837 1.034 -10.259 1.00 0.00 C ATOM 568 CG LYS A 39 1.116 -0.016 -11.087 1.00 0.00 C ATOM 569 CD LYS A 39 1.496 0.075 -12.555 1.00 0.00 C ATOM 570 CE LYS A 39 1.413 -1.282 -13.237 1.00 0.00 C ATOM 571 NZ LYS A 39 1.275 -1.153 -14.714 1.00 0.00 N ATOM 0 H LYS A 39 2.781 2.634 -8.643 1.00 0.00 H new ATOM 0 HA LYS A 39 0.208 1.579 -8.967 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.817 1.983 -10.794 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.884 0.748 -10.157 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.358 -1.009 -10.708 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.039 0.112 -10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.834 0.779 -13.060 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.509 0.468 -12.646 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.307 -1.860 -13.005 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.563 -1.837 -12.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.222 -2.099 -15.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.408 -0.623 -14.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.099 -0.646 -15.097 1.00 0.00 H new ATOM 585 N GLN A 40 2.418 -0.653 -7.902 1.00 0.00 N ATOM 586 CA GLN A 40 2.548 -1.919 -7.189 1.00 0.00 C ATOM 587 C GLN A 40 1.996 -1.805 -5.772 1.00 0.00 C ATOM 588 O GLN A 40 1.219 -2.650 -5.329 1.00 0.00 O ATOM 589 CB GLN A 40 4.013 -2.355 -7.146 1.00 0.00 C ATOM 590 CG GLN A 40 4.434 -3.194 -8.341 1.00 0.00 C ATOM 591 CD GLN A 40 4.144 -4.670 -8.149 1.00 0.00 C ATOM 592 OE1 GLN A 40 2.948 -5.094 -8.539 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 4.986 -5.421 -7.655 1.00 0.00 N flip ATOM 0 H GLN A 40 3.302 -0.254 -8.218 1.00 0.00 H new ATOM 0 HA GLN A 40 1.968 -2.671 -7.725 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.646 -1.469 -7.094 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.187 -2.925 -6.233 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.915 -2.838 -9.231 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.501 -3.057 -8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.893 -5.052 -7.369 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.776 -6.412 -7.532 1.00 0.00 H new ATOM 602 N ALA A 41 2.404 -0.756 -5.066 1.00 0.00 N ATOM 603 CA ALA A 41 1.950 -0.531 -3.700 1.00 0.00 C ATOM 604 C ALA A 41 0.508 -0.992 -3.518 1.00 0.00 C ATOM 605 O ALA A 41 0.194 -1.723 -2.578 1.00 0.00 O ATOM 606 CB ALA A 41 2.086 0.939 -3.333 1.00 0.00 C ATOM 0 H ALA A 41 3.049 -0.048 -5.418 1.00 0.00 H new ATOM 0 HA ALA A 41 2.580 -1.120 -3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.743 1.092 -2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.131 1.239 -3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.482 1.541 -4.012 1.00 0.00 H new ATOM 612 N GLU A 42 -0.365 -0.561 -4.423 1.00 0.00 N ATOM 613 CA GLU A 42 -1.775 -0.929 -4.360 1.00 0.00 C ATOM 614 C GLU A 42 -1.948 -2.440 -4.488 1.00 0.00 C ATOM 615 O GLU A 42 -2.452 -3.097 -3.576 1.00 0.00 O ATOM 616 CB GLU A 42 -2.560 -0.219 -5.464 1.00 0.00 C ATOM 617 CG GLU A 42 -3.923 -0.835 -5.735 1.00 0.00 C ATOM 618 CD GLU A 42 -4.927 0.175 -6.256 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.939 0.423 -7.479 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.701 0.717 -5.439 1.00 0.00 O ATOM 0 H GLU A 42 -0.121 0.043 -5.208 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.163 -0.617 -3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.692 0.827 -5.189 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.974 -0.236 -6.383 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.815 -1.642 -6.460 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.305 -1.281 -4.817 1.00 0.00 H new ATOM 627 N ILE A 43 -1.528 -2.984 -5.625 1.00 0.00 N ATOM 628 CA ILE A 43 -1.637 -4.416 -5.873 1.00 0.00 C ATOM 629 C ILE A 43 -1.245 -5.218 -4.636 1.00 0.00 C ATOM 630 O ILE A 43 -1.871 -6.228 -4.316 1.00 0.00 O ATOM 631 CB ILE A 43 -0.751 -4.851 -7.055 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.162 -4.109 -8.329 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.843 -6.356 -7.259 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.148 -4.218 -9.445 1.00 0.00 C ATOM 0 H ILE A 43 -1.109 -2.454 -6.389 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.680 -4.616 -6.118 1.00 0.00 H new ATOM 0 HB ILE A 43 0.284 -4.597 -6.827 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.117 -4.503 -8.677 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.318 -3.057 -8.092 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.212 -6.649 -8.098 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.507 -6.867 -6.356 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.876 -6.632 -7.469 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.505 -3.669 -10.316 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.802 -3.798 -9.116 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.009 -5.266 -9.709 1.00 0.00 H new ATOM 646 N TRP A 44 -0.207 -4.761 -3.946 1.00 0.00 N ATOM 647 CA TRP A 44 0.267 -5.436 -2.743 1.00 0.00 C ATOM 648 C TRP A 44 -0.825 -5.486 -1.681 1.00 0.00 C ATOM 649 O TRP A 44 -1.310 -6.561 -1.325 1.00 0.00 O ATOM 650 CB TRP A 44 1.503 -4.725 -2.188 1.00 0.00 C ATOM 651 CG TRP A 44 2.187 -5.489 -1.095 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.138 -6.458 -1.243 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.971 -5.349 0.313 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.526 -6.928 -0.012 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.826 -6.263 0.959 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.140 -4.538 1.092 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.871 -6.388 2.345 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.186 -4.664 2.467 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.046 -5.582 3.082 1.00 0.00 C ATOM 0 H TRP A 44 0.323 -3.927 -4.198 1.00 0.00 H new ATOM 0 HA TRP A 44 0.534 -6.458 -3.011 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.210 -4.554 -3.000 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.210 -3.746 -1.809 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.528 -6.804 -2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.223 -7.655 0.152 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.474 -3.826 0.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.533 -7.096 2.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.547 -4.044 3.078 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.059 -5.656 4.159 1.00 0.00 H new ATOM 670 N LEU A 45 -1.208 -4.319 -1.176 1.00 0.00 N ATOM 671 CA LEU A 45 -2.245 -4.230 -0.154 1.00 0.00 C ATOM 672 C LEU A 45 -3.464 -5.061 -0.541 1.00 0.00 C ATOM 673 O LEU A 45 -3.927 -5.901 0.232 1.00 0.00 O ATOM 674 CB LEU A 45 -2.655 -2.772 0.060 1.00 0.00 C ATOM 675 CG LEU A 45 -1.628 -1.882 0.760 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.849 -0.422 0.395 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.696 -2.073 2.268 1.00 0.00 C ATOM 0 H LEU A 45 -0.816 -3.421 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.838 -4.627 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.884 -2.334 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.576 -2.756 0.642 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.634 -2.173 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.109 0.196 0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.748 -0.297 -0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.849 -0.117 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.958 -1.432 2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.692 -1.810 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.487 -3.114 2.513 1.00 0.00 H new ATOM 689 N HIS A 46 -3.979 -4.823 -1.743 1.00 0.00 N ATOM 690 CA HIS A 46 -5.143 -5.552 -2.234 1.00 0.00 C ATOM 691 C HIS A 46 -4.874 -7.054 -2.254 1.00 0.00 C ATOM 692 O HIS A 46 -5.714 -7.852 -1.837 1.00 0.00 O ATOM 693 CB HIS A 46 -5.519 -5.070 -3.635 1.00 0.00 C ATOM 694 CG HIS A 46 -5.955 -3.638 -3.679 1.00 0.00 C ATOM 695 ND1 HIS A 46 -7.107 -3.222 -4.312 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.388 -2.524 -3.162 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.229 -1.913 -4.184 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.199 -1.465 -3.489 1.00 0.00 N ATOM 0 H HIS A 46 -3.609 -4.131 -2.395 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.975 -5.359 -1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.663 -5.201 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.321 -5.698 -4.023 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.469 -2.476 -2.597 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.034 -1.312 -4.580 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.033 -0.491 -3.236 1.00 0.00 H new ATOM 707 N LYS A 47 -3.699 -7.433 -2.744 1.00 0.00 N ATOM 708 CA LYS A 47 -3.318 -8.839 -2.820 1.00 0.00 C ATOM 709 C LYS A 47 -3.331 -9.481 -1.436 1.00 0.00 C ATOM 710 O LYS A 47 -3.938 -10.532 -1.235 1.00 0.00 O ATOM 711 CB LYS A 47 -1.929 -8.980 -3.446 1.00 0.00 C ATOM 712 CG LYS A 47 -1.951 -9.058 -4.963 1.00 0.00 C ATOM 713 CD LYS A 47 -0.568 -9.334 -5.527 1.00 0.00 C ATOM 714 CE LYS A 47 -0.163 -10.786 -5.322 1.00 0.00 C ATOM 715 NZ LYS A 47 0.373 -11.024 -3.954 1.00 0.00 N ATOM 0 H LYS A 47 -2.993 -6.786 -3.095 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.046 -9.353 -3.447 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.315 -8.132 -3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.451 -9.877 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.637 -9.844 -5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.331 -8.121 -5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.554 -9.098 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.160 -8.681 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.025 -11.431 -5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.591 -11.061 -6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.207 -11.643 -4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.644 -10.116 -3.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.357 -11.479 -3.369 1.00 0.00 H new ATOM 729 N GLU A 48 -2.657 -8.841 -0.485 1.00 0.00 N ATOM 730 CA GLU A 48 -2.592 -9.350 0.879 1.00 0.00 C ATOM 731 C GLU A 48 -3.990 -9.476 1.480 1.00 0.00 C ATOM 732 O GLU A 48 -4.308 -10.467 2.136 1.00 0.00 O ATOM 733 CB GLU A 48 -1.731 -8.433 1.750 1.00 0.00 C ATOM 734 CG GLU A 48 -0.238 -8.653 1.575 1.00 0.00 C ATOM 735 CD GLU A 48 0.140 -10.121 1.580 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.307 -10.845 2.494 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.882 -10.546 0.670 1.00 0.00 O ATOM 0 H GLU A 48 -2.149 -7.969 -0.635 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.138 -10.340 0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.967 -7.395 1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.993 -8.589 2.797 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.084 -8.202 0.637 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.297 -8.141 2.375 1.00 0.00 H new ATOM 744 N ALA A 49 -4.819 -8.463 1.251 1.00 0.00 N ATOM 745 CA ALA A 49 -6.182 -8.460 1.768 1.00 0.00 C ATOM 746 C ALA A 49 -6.954 -9.683 1.288 1.00 0.00 C ATOM 747 O ALA A 49 -7.612 -10.362 2.076 1.00 0.00 O ATOM 748 CB ALA A 49 -6.900 -7.184 1.354 1.00 0.00 C ATOM 0 H ALA A 49 -4.571 -7.634 0.711 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.132 -8.499 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.917 -7.195 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.366 -6.321 1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.932 -7.121 0.266 1.00 0.00 H new ATOM 754 N GLN A 50 -6.869 -9.959 -0.010 1.00 0.00 N ATOM 755 CA GLN A 50 -7.562 -11.101 -0.595 1.00 0.00 C ATOM 756 C GLN A 50 -7.236 -12.383 0.165 1.00 0.00 C ATOM 757 O GLN A 50 -8.119 -13.195 0.442 1.00 0.00 O ATOM 758 CB GLN A 50 -7.181 -11.256 -2.068 1.00 0.00 C ATOM 759 CG GLN A 50 -8.283 -11.865 -2.920 1.00 0.00 C ATOM 760 CD GLN A 50 -7.741 -12.660 -4.092 1.00 0.00 C ATOM 761 OE1 GLN A 50 -7.498 -12.114 -5.169 1.00 0.00 O ATOM 762 NE2 GLN A 50 -7.549 -13.958 -3.889 1.00 0.00 N ATOM 0 H GLN A 50 -6.327 -9.408 -0.676 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.634 -10.920 -0.522 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.919 -10.278 -2.472 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.290 -11.880 -2.141 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.900 -12.515 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.930 -11.071 -3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.764 -14.369 -2.981 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.187 -14.544 -4.641 1.00 0.00 H new ATOM 771 N LYS A 51 -5.962 -12.559 0.498 1.00 0.00 N ATOM 772 CA LYS A 51 -5.517 -13.741 1.226 1.00 0.00 C ATOM 773 C LYS A 51 -5.894 -13.646 2.701 1.00 0.00 C ATOM 774 O LYS A 51 -6.697 -14.435 3.198 1.00 0.00 O ATOM 775 CB LYS A 51 -4.003 -13.913 1.086 1.00 0.00 C ATOM 776 CG LYS A 51 -3.556 -14.243 -0.327 1.00 0.00 C ATOM 777 CD LYS A 51 -2.163 -13.708 -0.611 1.00 0.00 C ATOM 778 CE LYS A 51 -1.094 -14.548 0.071 1.00 0.00 C ATOM 779 NZ LYS A 51 0.260 -13.945 -0.072 1.00 0.00 N ATOM 0 H LYS A 51 -5.219 -11.897 0.275 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.016 -14.610 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.510 -12.996 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.672 -14.706 1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.568 -15.323 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.262 -13.819 -1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.988 -13.698 -1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.091 -12.676 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.335 -14.653 1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.092 -15.551 -0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.960 -14.547 0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.501 -13.868 -1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.266 -12.998 0.359 1.00 0.00 H new ATOM 793 N GLU A 52 -5.311 -12.673 3.395 1.00 0.00 N ATOM 794 CA GLU A 52 -5.588 -12.475 4.813 1.00 0.00 C ATOM 795 C GLU A 52 -7.090 -12.377 5.066 1.00 0.00 C ATOM 796 O GLU A 52 -7.666 -13.203 5.771 1.00 0.00 O ATOM 797 CB GLU A 52 -4.891 -11.211 5.320 1.00 0.00 C ATOM 798 CG GLU A 52 -3.377 -11.262 5.203 1.00 0.00 C ATOM 799 CD GLU A 52 -2.745 -12.203 6.210 1.00 0.00 C ATOM 800 OE1 GLU A 52 -3.309 -12.357 7.314 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.687 -12.787 5.894 1.00 0.00 O ATOM 0 H GLU A 52 -4.645 -12.010 2.999 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.201 -13.337 5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.262 -10.352 4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -5.161 -11.051 6.364 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.105 -11.578 4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.972 -10.260 5.344 1.00 0.00 H new ATOM 808 N GLY A 53 -7.717 -11.359 4.484 1.00 0.00 N ATOM 809 CA GLY A 53 -9.145 -11.171 4.658 1.00 0.00 C ATOM 810 C GLY A 53 -9.469 -9.998 5.562 1.00 0.00 C ATOM 811 O GLY A 53 -10.270 -10.123 6.489 1.00 0.00 O ATOM 0 H GLY A 53 -7.261 -10.662 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.609 -11.014 3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.580 -12.079 5.076 1.00 0.00 H new