USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= 0 K(o=-1.2,f=-3!) USER MOD Set 1.2: A 27 GLN : amide:sc= -1.22 K(o=-1.2,f=1.5) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.03 K(o=-1,f=-0.013) USER MOD Single : A 14 GLN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.638 K(o=-0.64,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0877 K(o=-0.088,f=-7.7!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.03 K(o=-1,f=-2.3!) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 35 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.25) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.734 0.413 -3.805 1.00 0.00 N ATOM 94 CA TYR A 7 1.129 -0.787 -4.500 1.00 0.00 C ATOM 95 C TYR A 7 2.289 -1.400 -3.739 1.00 0.00 C ATOM 96 O TYR A 7 2.430 -2.609 -3.671 1.00 0.00 O ATOM 97 CB TYR A 7 1.524 -0.469 -5.941 1.00 0.00 C ATOM 98 CG TYR A 7 1.703 -1.686 -6.819 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.940 -2.287 -6.971 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.623 -2.233 -7.497 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.100 -3.394 -7.769 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.776 -3.340 -8.298 1.00 0.00 C ATOM 103 CZ TYR A 7 2.018 -3.915 -8.429 1.00 0.00 C ATOM 104 OH TYR A 7 2.183 -5.014 -9.228 1.00 0.00 O ATOM 0 HA TYR A 7 0.299 -1.492 -4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.761 0.173 -6.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.454 0.099 -5.934 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.795 -1.879 -6.453 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.353 -1.782 -7.394 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.073 -3.851 -7.875 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.073 -3.755 -8.820 1.00 0.00 H new ATOM 0 HH TYR A 7 1.322 -5.262 -9.625 1.00 0.00 H new ATOM 114 N LYS A 8 3.112 -0.540 -3.165 1.00 0.00 N ATOM 115 CA LYS A 8 4.188 -0.949 -2.286 1.00 0.00 C ATOM 116 C LYS A 8 3.589 -1.664 -1.070 1.00 0.00 C ATOM 117 O LYS A 8 4.049 -2.739 -0.685 1.00 0.00 O ATOM 118 CB LYS A 8 4.981 0.281 -1.858 1.00 0.00 C ATOM 119 CG LYS A 8 6.101 0.017 -0.873 1.00 0.00 C ATOM 120 CD LYS A 8 6.809 1.306 -0.477 1.00 0.00 C ATOM 121 CE LYS A 8 5.870 2.296 0.211 1.00 0.00 C ATOM 122 NZ LYS A 8 6.582 3.506 0.671 1.00 0.00 N ATOM 0 H LYS A 8 3.050 0.469 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 8 4.863 -1.634 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.404 0.748 -2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.293 1.001 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.698 -0.467 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.820 -0.674 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.639 1.072 0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.236 1.771 -1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.077 2.583 -0.479 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.392 1.811 1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.909 4.151 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.323 3.236 1.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.017 3.984 -0.144 1.00 0.00 H new ATOM 136 N ARG A 9 2.529 -1.061 -0.509 1.00 0.00 N ATOM 137 CA ARG A 9 1.773 -1.645 0.605 1.00 0.00 C ATOM 138 C ARG A 9 1.274 -3.026 0.213 1.00 0.00 C ATOM 139 O ARG A 9 1.428 -3.984 0.957 1.00 0.00 O ATOM 140 CB ARG A 9 0.562 -0.774 0.965 1.00 0.00 C ATOM 141 CG ARG A 9 0.869 0.616 1.495 1.00 0.00 C ATOM 142 CD ARG A 9 1.613 0.570 2.810 1.00 0.00 C ATOM 143 NE ARG A 9 0.854 -0.111 3.865 1.00 0.00 N ATOM 144 CZ ARG A 9 1.314 -0.340 5.098 1.00 0.00 C ATOM 145 NH1 ARG A 9 2.524 0.099 5.452 1.00 0.00 N ATOM 146 NH2 ARG A 9 0.562 -0.996 5.978 1.00 0.00 N ATOM 0 H ARG A 9 2.174 -0.156 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 9 2.437 -1.708 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.062 -0.672 0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.030 -1.302 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.463 1.160 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.062 1.168 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.566 0.060 2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.841 1.587 3.130 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.088 -0.431 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.098 0.610 4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.875 -0.076 6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.366 -1.324 5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.914 -1.171 6.919 1.00 0.00 H new ATOM 160 N LEU A 10 0.692 -3.106 -0.973 1.00 0.00 N ATOM 161 CA LEU A 10 0.190 -4.352 -1.525 1.00 0.00 C ATOM 162 C LEU A 10 1.289 -5.403 -1.628 1.00 0.00 C ATOM 163 O LEU A 10 1.093 -6.538 -1.205 1.00 0.00 O ATOM 164 CB LEU A 10 -0.476 -4.101 -2.889 1.00 0.00 C ATOM 165 CG LEU A 10 -0.862 -5.332 -3.724 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.721 -6.310 -2.930 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.576 -4.900 -4.990 1.00 0.00 C ATOM 0 H LEU A 10 0.554 -2.301 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.563 -4.746 -0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.378 -3.512 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.199 -3.487 -3.486 1.00 0.00 H new ATOM 0 HG LEU A 10 0.057 -5.853 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.972 -7.166 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.169 -6.651 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.637 -5.813 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.845 -5.780 -5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.479 -4.348 -4.728 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.918 -4.261 -5.579 1.00 0.00 H new ATOM 179 N GLN A 11 2.433 -5.012 -2.174 1.00 0.00 N ATOM 180 CA GLN A 11 3.581 -5.901 -2.319 1.00 0.00 C ATOM 181 C GLN A 11 4.003 -6.477 -0.978 1.00 0.00 C ATOM 182 O GLN A 11 4.103 -7.696 -0.827 1.00 0.00 O ATOM 183 CB GLN A 11 4.751 -5.174 -2.972 1.00 0.00 C ATOM 184 CG GLN A 11 4.529 -4.808 -4.423 1.00 0.00 C ATOM 185 CD GLN A 11 5.697 -4.049 -5.002 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.640 -4.647 -5.537 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.639 -2.745 -4.937 1.00 0.00 N ATOM 0 H GLN A 11 2.593 -4.069 -2.529 1.00 0.00 H new ATOM 0 HA GLN A 11 3.279 -6.726 -2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.958 -4.264 -2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.639 -5.802 -2.900 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.363 -5.715 -5.004 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.626 -4.204 -4.510 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.844 -2.292 -4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.389 -2.181 -5.336 1.00 0.00 H new ATOM 196 N GLU A 12 4.205 -5.608 -0.011 1.00 0.00 N ATOM 197 CA GLU A 12 4.589 -6.016 1.327 1.00 0.00 C ATOM 198 C GLU A 12 3.527 -6.891 1.960 1.00 0.00 C ATOM 199 O GLU A 12 3.840 -7.929 2.551 1.00 0.00 O ATOM 200 CB GLU A 12 4.867 -4.794 2.183 1.00 0.00 C ATOM 201 CG GLU A 12 6.137 -4.071 1.790 1.00 0.00 C ATOM 202 CD GLU A 12 7.370 -4.855 2.164 1.00 0.00 C ATOM 203 OE1 GLU A 12 8.098 -4.415 3.077 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.622 -5.937 1.591 1.00 0.00 O ATOM 0 H GLU A 12 4.108 -4.599 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 12 5.501 -6.609 1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.026 -4.105 2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.937 -5.098 3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.134 -3.890 0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.165 -3.096 2.277 1.00 0.00 H new ATOM 211 N CYS A 13 2.280 -6.494 1.793 1.00 0.00 N ATOM 212 CA CYS A 13 1.155 -7.226 2.329 1.00 0.00 C ATOM 213 C CYS A 13 1.130 -8.655 1.788 1.00 0.00 C ATOM 214 O CYS A 13 1.134 -9.618 2.566 1.00 0.00 O ATOM 215 CB CYS A 13 -0.163 -6.511 2.021 1.00 0.00 C ATOM 216 SG CYS A 13 -1.618 -7.239 2.848 1.00 0.00 S ATOM 0 H CYS A 13 2.021 -5.652 1.280 1.00 0.00 H new ATOM 0 HA CYS A 13 1.271 -7.271 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.075 -5.466 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.327 -6.523 0.944 1.00 0.00 H new ATOM 221 N GLN A 14 1.178 -8.805 0.462 1.00 0.00 N ATOM 222 CA GLN A 14 1.140 -10.124 -0.136 1.00 0.00 C ATOM 223 C GLN A 14 2.374 -10.947 0.214 1.00 0.00 C ATOM 224 O GLN A 14 2.260 -12.141 0.440 1.00 0.00 O ATOM 225 CB GLN A 14 0.861 -10.102 -1.649 1.00 0.00 C ATOM 226 CG GLN A 14 1.788 -9.234 -2.463 1.00 0.00 C ATOM 227 CD GLN A 14 1.552 -9.366 -3.939 1.00 0.00 C ATOM 228 OE1 GLN A 14 2.159 -10.205 -4.604 1.00 0.00 O ATOM 229 NE2 GLN A 14 0.676 -8.557 -4.462 1.00 0.00 N ATOM 0 H GLN A 14 1.242 -8.035 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 14 0.283 -10.628 0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.920 -11.123 -2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.162 -9.761 -1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.657 -8.193 -2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.821 -9.501 -2.238 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.196 -7.876 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.470 -8.604 -5.460 1.00 0.00 H new ATOM 238 N ARG A 15 3.554 -10.315 0.289 1.00 0.00 N ATOM 239 CA ARG A 15 4.758 -11.027 0.718 1.00 0.00 C ATOM 240 C ARG A 15 4.578 -11.584 2.117 1.00 0.00 C ATOM 241 O ARG A 15 4.891 -12.760 2.370 1.00 0.00 O ATOM 242 CB ARG A 15 5.998 -10.141 0.666 1.00 0.00 C ATOM 243 CG ARG A 15 6.446 -9.771 -0.731 1.00 0.00 C ATOM 244 CD ARG A 15 6.770 -11.006 -1.563 1.00 0.00 C ATOM 245 NE ARG A 15 7.736 -11.899 -0.905 1.00 0.00 N ATOM 246 CZ ARG A 15 7.896 -13.205 -1.182 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.209 -13.777 -2.175 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.765 -13.924 -0.484 1.00 0.00 N ATOM 0 H ARG A 15 3.696 -9.331 0.062 1.00 0.00 H new ATOM 0 HA ARG A 15 4.909 -11.850 0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.799 -9.226 1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.816 -10.653 1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.663 -9.195 -1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.325 -9.130 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.850 -11.556 -1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.169 -10.694 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 15 8.331 -11.496 -0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.557 -13.222 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.336 -14.768 -2.378 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.309 -13.486 0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.890 -14.915 -0.691 1.00 0.00 H new ATOM 262 N ARG A 16 4.035 -10.758 3.005 1.00 0.00 N ATOM 263 CA ARG A 16 3.769 -11.171 4.367 1.00 0.00 C ATOM 264 C ARG A 16 2.795 -12.309 4.402 1.00 0.00 C ATOM 265 O ARG A 16 3.049 -13.314 5.047 1.00 0.00 O ATOM 266 CB ARG A 16 3.258 -10.031 5.238 1.00 0.00 C ATOM 267 CG ARG A 16 4.272 -8.951 5.552 1.00 0.00 C ATOM 268 CD ARG A 16 3.676 -7.938 6.516 1.00 0.00 C ATOM 269 NE ARG A 16 3.185 -8.601 7.738 1.00 0.00 N ATOM 270 CZ ARG A 16 2.453 -8.040 8.703 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.212 -6.732 8.692 1.00 0.00 N ATOM 272 NH2 ARG A 16 1.998 -8.797 9.706 1.00 0.00 N ATOM 0 H ARG A 16 3.771 -9.795 2.799 1.00 0.00 H new ATOM 0 HA ARG A 16 4.724 -11.498 4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.404 -9.571 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.894 -10.448 6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.166 -9.397 5.988 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.580 -8.452 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.428 -7.194 6.778 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.857 -7.407 6.031 1.00 0.00 H new ATOM 0 HE ARG A 16 3.428 -9.584 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.587 -6.151 7.943 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.652 -6.310 9.433 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.211 -9.794 9.729 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.438 -8.377 10.448 1.00 0.00 H new ATOM 286 N CYS A 17 1.708 -12.164 3.689 1.00 0.00 N ATOM 287 CA CYS A 17 0.688 -13.200 3.609 1.00 0.00 C ATOM 288 C CYS A 17 1.263 -14.544 3.177 1.00 0.00 C ATOM 289 O CYS A 17 0.886 -15.570 3.703 1.00 0.00 O ATOM 290 CB CYS A 17 -0.435 -12.782 2.677 1.00 0.00 C ATOM 291 SG CYS A 17 -1.392 -11.347 3.255 1.00 0.00 S ATOM 0 H CYS A 17 1.497 -11.328 3.144 1.00 0.00 H new ATOM 0 HA CYS A 17 0.285 -13.325 4.614 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.013 -12.552 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.112 -13.625 2.542 1.00 0.00 H new ATOM 296 N GLN A 18 2.208 -14.523 2.258 1.00 0.00 N ATOM 297 CA GLN A 18 2.842 -15.741 1.750 1.00 0.00 C ATOM 298 C GLN A 18 3.739 -16.424 2.789 1.00 0.00 C ATOM 299 O GLN A 18 4.100 -17.597 2.634 1.00 0.00 O ATOM 300 CB GLN A 18 3.633 -15.417 0.494 1.00 0.00 C ATOM 301 CG GLN A 18 2.762 -14.914 -0.616 1.00 0.00 C ATOM 302 CD GLN A 18 3.531 -14.522 -1.858 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.791 -15.334 -2.732 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.860 -13.261 -1.961 1.00 0.00 N ATOM 0 H GLN A 18 2.564 -13.665 1.837 1.00 0.00 H new ATOM 0 HA GLN A 18 2.047 -16.449 1.516 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.389 -14.667 0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.162 -16.310 0.161 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.037 -15.685 -0.876 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.197 -14.052 -0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.627 -12.610 -1.211 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.350 -12.928 -2.791 1.00 0.00 H new ATOM 313 N SER A 19 4.090 -15.711 3.828 1.00 0.00 N ATOM 314 CA SER A 19 4.959 -16.248 4.846 1.00 0.00 C ATOM 315 C SER A 19 4.188 -16.483 6.164 1.00 0.00 C ATOM 316 O SER A 19 4.466 -17.429 6.908 1.00 0.00 O ATOM 317 CB SER A 19 6.132 -15.276 5.069 1.00 0.00 C ATOM 318 OG SER A 19 7.105 -15.813 5.943 1.00 0.00 O ATOM 0 H SER A 19 3.786 -14.751 3.993 1.00 0.00 H new ATOM 0 HA SER A 19 5.344 -17.213 4.515 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.595 -15.041 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.754 -14.339 5.479 1.00 0.00 H new ATOM 0 HG SER A 19 7.833 -15.167 6.058 1.00 0.00 H new ATOM 324 N GLU A 20 3.248 -15.613 6.454 1.00 0.00 N ATOM 325 CA GLU A 20 2.491 -15.667 7.684 1.00 0.00 C ATOM 326 C GLU A 20 1.203 -16.461 7.542 1.00 0.00 C ATOM 327 O GLU A 20 0.666 -16.956 8.524 1.00 0.00 O ATOM 328 CB GLU A 20 2.184 -14.249 8.134 1.00 0.00 C ATOM 329 CG GLU A 20 3.431 -13.407 8.271 1.00 0.00 C ATOM 330 CD GLU A 20 3.175 -11.992 8.721 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.897 -11.091 8.275 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.243 -11.746 9.528 1.00 0.00 O ATOM 0 H GLU A 20 2.985 -14.843 5.839 1.00 0.00 H new ATOM 0 HA GLU A 20 3.096 -16.183 8.430 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.509 -13.781 7.417 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.662 -14.279 9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.103 -13.887 8.983 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.947 -13.383 7.311 1.00 0.00 H new ATOM 339 N GLN A 21 0.703 -16.578 6.336 1.00 0.00 N ATOM 340 CA GLN A 21 -0.545 -17.269 6.105 1.00 0.00 C ATOM 341 C GLN A 21 -0.343 -18.360 5.070 1.00 0.00 C ATOM 342 O GLN A 21 0.684 -18.384 4.373 1.00 0.00 O ATOM 343 CB GLN A 21 -1.630 -16.282 5.640 1.00 0.00 C ATOM 344 CG GLN A 21 -1.859 -15.121 6.599 1.00 0.00 C ATOM 345 CD GLN A 21 -2.287 -15.569 7.985 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.961 -16.581 8.150 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.893 -14.836 8.982 1.00 0.00 N ATOM 0 H GLN A 21 1.142 -16.203 5.495 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.875 -17.723 7.039 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.352 -15.885 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.567 -16.823 5.509 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.942 -14.538 6.679 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.621 -14.461 6.185 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.334 -14.000 8.811 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.143 -15.096 9.936 1.00 0.00 H new ATOM 356 N GLN A 22 -1.276 -19.271 4.997 1.00 0.00 N ATOM 357 CA GLN A 22 -1.251 -20.348 4.026 1.00 0.00 C ATOM 358 C GLN A 22 -2.647 -20.864 3.800 1.00 0.00 C ATOM 359 O GLN A 22 -3.548 -20.535 4.571 1.00 0.00 O ATOM 360 CB GLN A 22 -0.317 -21.476 4.465 1.00 0.00 C ATOM 361 CG GLN A 22 -0.572 -22.013 5.856 1.00 0.00 C ATOM 362 CD GLN A 22 0.434 -23.064 6.232 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.230 -24.257 5.999 1.00 0.00 O ATOM 364 NE2 GLN A 22 1.537 -22.643 6.788 1.00 0.00 N ATOM 0 H GLN A 22 -2.087 -19.292 5.615 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.862 -19.954 3.087 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.404 -22.297 3.753 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.711 -21.117 4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.532 -21.196 6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.576 -22.434 5.907 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.671 -21.648 6.966 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.265 -23.309 7.045 1.00 0.00 H new ATOM 373 N GLY A 23 -2.831 -21.618 2.735 1.00 0.00 N ATOM 374 CA GLY A 23 -4.128 -22.202 2.412 1.00 0.00 C ATOM 375 C GLY A 23 -5.200 -21.159 2.174 1.00 0.00 C ATOM 376 O GLY A 23 -4.984 -20.180 1.421 1.00 0.00 O ATOM 0 H GLY A 23 -2.093 -21.846 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.029 -22.824 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.439 -22.857 3.226 1.00 0.00 H new ATOM 380 N GLN A 24 -6.331 -21.344 2.840 1.00 0.00 N ATOM 381 CA GLN A 24 -7.465 -20.432 2.781 1.00 0.00 C ATOM 382 C GLN A 24 -7.031 -19.075 3.300 1.00 0.00 C ATOM 383 O GLN A 24 -7.288 -18.044 2.683 1.00 0.00 O ATOM 384 CB GLN A 24 -8.615 -20.983 3.648 1.00 0.00 C ATOM 385 CG GLN A 24 -9.865 -20.109 3.702 1.00 0.00 C ATOM 386 CD GLN A 24 -10.571 -19.978 2.368 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.285 -19.089 1.580 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.506 -20.846 2.122 1.00 0.00 N ATOM 0 H GLN A 24 -6.489 -22.147 3.448 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.812 -20.336 1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.895 -21.966 3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.247 -21.125 4.664 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.559 -20.527 4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.589 -19.116 4.057 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.717 -21.575 2.804 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.029 -20.799 1.247 1.00 0.00 H new ATOM 397 N ARG A 25 -6.305 -19.101 4.399 1.00 0.00 N ATOM 398 CA ARG A 25 -5.793 -17.912 5.033 1.00 0.00 C ATOM 399 C ARG A 25 -4.925 -17.101 4.096 1.00 0.00 C ATOM 400 O ARG A 25 -4.957 -15.892 4.137 1.00 0.00 O ATOM 401 CB ARG A 25 -5.029 -18.291 6.279 1.00 0.00 C ATOM 402 CG ARG A 25 -5.917 -18.782 7.398 1.00 0.00 C ATOM 403 CD ARG A 25 -6.651 -17.628 8.048 1.00 0.00 C ATOM 404 NE ARG A 25 -5.710 -16.678 8.659 1.00 0.00 N ATOM 405 CZ ARG A 25 -6.045 -15.577 9.335 1.00 0.00 C ATOM 406 NH1 ARG A 25 -7.319 -15.229 9.473 1.00 0.00 N ATOM 407 NH2 ARG A 25 -5.094 -14.823 9.874 1.00 0.00 N ATOM 0 H ARG A 25 -6.053 -19.964 4.881 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.639 -17.282 5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.306 -19.068 6.031 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.463 -17.427 6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.636 -19.503 7.008 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.316 -19.303 8.143 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.259 -17.114 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.333 -18.009 8.808 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.715 -16.878 8.558 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.053 -15.805 9.060 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.564 -14.386 9.992 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.114 -15.086 9.770 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.343 -13.980 10.392 1.00 0.00 H new ATOM 421 N LEU A 26 -4.175 -17.763 3.238 1.00 0.00 N ATOM 422 CA LEU A 26 -3.338 -17.057 2.277 1.00 0.00 C ATOM 423 C LEU A 26 -4.160 -16.346 1.233 1.00 0.00 C ATOM 424 O LEU A 26 -3.965 -15.143 1.000 1.00 0.00 O ATOM 425 CB LEU A 26 -2.342 -17.979 1.597 1.00 0.00 C ATOM 426 CG LEU A 26 -1.581 -17.386 0.410 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.711 -16.233 0.848 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.764 -18.442 -0.297 1.00 0.00 C ATOM 0 H LEU A 26 -4.125 -18.780 3.183 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.783 -16.316 2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.616 -18.309 2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.874 -18.867 1.255 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.315 -17.004 -0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.181 -15.829 -0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.334 -15.454 1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.011 -16.582 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.234 -17.991 -1.136 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.043 -18.871 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.424 -19.227 -0.665 1.00 0.00 H new ATOM 440 N GLN A 27 -5.082 -17.068 0.621 1.00 0.00 N ATOM 441 CA GLN A 27 -5.880 -16.505 -0.440 1.00 0.00 C ATOM 442 C GLN A 27 -6.757 -15.380 0.062 1.00 0.00 C ATOM 443 O GLN A 27 -6.940 -14.380 -0.632 1.00 0.00 O ATOM 444 CB GLN A 27 -6.648 -17.576 -1.232 1.00 0.00 C ATOM 445 CG GLN A 27 -7.566 -18.466 -0.408 1.00 0.00 C ATOM 446 CD GLN A 27 -8.180 -19.604 -1.211 1.00 0.00 C ATOM 447 OE1 GLN A 27 -9.298 -20.046 -0.940 1.00 0.00 O ATOM 448 NE2 GLN A 27 -7.454 -20.119 -2.164 1.00 0.00 N ATOM 0 H GLN A 27 -5.292 -18.041 0.843 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.195 -16.058 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.244 -17.079 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.926 -18.208 -1.749 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.003 -18.882 0.427 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.365 -17.858 0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.532 -19.734 -2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.808 -20.907 -2.706 1.00 0.00 H new ATOM 457 N GLU A 28 -7.243 -15.510 1.284 1.00 0.00 N ATOM 458 CA GLU A 28 -8.016 -14.452 1.886 1.00 0.00 C ATOM 459 C GLU A 28 -7.114 -13.291 2.281 1.00 0.00 C ATOM 460 O GLU A 28 -7.457 -12.147 2.054 1.00 0.00 O ATOM 461 CB GLU A 28 -8.795 -14.934 3.096 1.00 0.00 C ATOM 462 CG GLU A 28 -9.738 -16.073 2.809 1.00 0.00 C ATOM 463 CD GLU A 28 -10.650 -16.376 3.963 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.885 -16.245 3.800 1.00 0.00 O ATOM 465 OE2 GLU A 28 -10.169 -16.709 5.068 1.00 0.00 O ATOM 0 H GLU A 28 -7.114 -16.334 1.871 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.735 -14.115 1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.091 -15.246 3.867 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.365 -14.099 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.338 -15.830 1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.160 -16.964 2.564 1.00 0.00 H new ATOM 472 N CYS A 29 -5.936 -13.601 2.829 1.00 0.00 N ATOM 473 CA CYS A 29 -4.985 -12.578 3.274 1.00 0.00 C ATOM 474 C CYS A 29 -4.600 -11.693 2.103 1.00 0.00 C ATOM 475 O CYS A 29 -4.781 -10.477 2.157 1.00 0.00 O ATOM 476 CB CYS A 29 -3.733 -13.222 3.887 1.00 0.00 C ATOM 477 SG CYS A 29 -2.588 -12.076 4.729 1.00 0.00 S ATOM 0 H CYS A 29 -5.616 -14.558 2.976 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.463 -11.971 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.050 -13.981 4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.187 -13.737 3.096 1.00 0.00 H new ATOM 482 N GLN A 30 -4.138 -12.313 1.017 1.00 0.00 N ATOM 483 CA GLN A 30 -3.766 -11.563 -0.183 1.00 0.00 C ATOM 484 C GLN A 30 -4.951 -10.841 -0.809 1.00 0.00 C ATOM 485 O GLN A 30 -4.794 -9.777 -1.412 1.00 0.00 O ATOM 486 CB GLN A 30 -3.046 -12.437 -1.199 1.00 0.00 C ATOM 487 CG GLN A 30 -1.618 -12.737 -0.801 1.00 0.00 C ATOM 488 CD GLN A 30 -0.869 -13.589 -1.802 1.00 0.00 C ATOM 489 OE1 GLN A 30 0.333 -13.431 -1.983 1.00 0.00 O ATOM 490 NE2 GLN A 30 -1.536 -14.526 -2.405 1.00 0.00 N ATOM 0 H GLN A 30 -4.013 -13.323 0.943 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.064 -10.795 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.591 -13.374 -1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.052 -11.940 -2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.083 -11.797 -0.667 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.619 -13.244 0.164 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.536 -14.632 -2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.060 -15.156 -3.050 1.00 0.00 H new ATOM 499 N GLN A 31 -6.132 -11.390 -0.631 1.00 0.00 N ATOM 500 CA GLN A 31 -7.337 -10.769 -1.134 1.00 0.00 C ATOM 501 C GLN A 31 -7.627 -9.503 -0.334 1.00 0.00 C ATOM 502 O GLN A 31 -8.017 -8.482 -0.901 1.00 0.00 O ATOM 503 CB GLN A 31 -8.502 -11.734 -1.060 1.00 0.00 C ATOM 504 CG GLN A 31 -9.770 -11.249 -1.719 1.00 0.00 C ATOM 505 CD GLN A 31 -10.831 -12.313 -1.710 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.900 -13.140 -0.792 1.00 0.00 O ATOM 507 NE2 GLN A 31 -11.629 -12.348 -2.735 1.00 0.00 N ATOM 0 H GLN A 31 -6.284 -12.270 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.194 -10.500 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.206 -12.675 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.713 -11.947 -0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.136 -10.363 -1.200 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.558 -10.952 -2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.542 -11.649 -3.473 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.342 -13.074 -2.802 1.00 0.00 H new ATOM 516 N ARG A 32 -7.395 -9.571 0.977 1.00 0.00 N ATOM 517 CA ARG A 32 -7.554 -8.418 1.856 1.00 0.00 C ATOM 518 C ARG A 32 -6.562 -7.336 1.464 1.00 0.00 C ATOM 519 O ARG A 32 -6.893 -6.165 1.485 1.00 0.00 O ATOM 520 CB ARG A 32 -7.379 -8.780 3.341 1.00 0.00 C ATOM 521 CG ARG A 32 -8.375 -9.800 3.867 1.00 0.00 C ATOM 522 CD ARG A 32 -8.223 -10.022 5.370 1.00 0.00 C ATOM 523 NE ARG A 32 -6.861 -10.427 5.764 1.00 0.00 N ATOM 524 CZ ARG A 32 -6.553 -11.111 6.885 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.512 -11.528 7.711 1.00 0.00 N ATOM 526 NH2 ARG A 32 -5.284 -11.365 7.174 1.00 0.00 N ATOM 0 H ARG A 32 -7.094 -10.421 1.454 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.574 -8.053 1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.371 -9.166 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.463 -7.870 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.389 -9.463 3.651 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.236 -10.746 3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.488 -9.104 5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.930 -10.788 5.691 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.094 -10.171 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.490 -11.331 7.498 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.268 -12.045 8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.544 -11.043 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.047 -11.882 8.021 1.00 0.00 H new ATOM 540 N CYS A 33 -5.355 -7.744 1.075 1.00 0.00 N ATOM 541 CA CYS A 33 -4.336 -6.806 0.584 1.00 0.00 C ATOM 542 C CYS A 33 -4.867 -6.072 -0.642 1.00 0.00 C ATOM 543 O CYS A 33 -4.733 -4.861 -0.765 1.00 0.00 O ATOM 544 CB CYS A 33 -3.055 -7.549 0.201 1.00 0.00 C ATOM 545 SG CYS A 33 -2.349 -8.574 1.517 1.00 0.00 S ATOM 0 H CYS A 33 -5.055 -8.719 1.089 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.110 -6.096 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.263 -8.182 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.308 -6.819 -0.112 1.00 0.00 H new ATOM 550 N GLN A 34 -5.508 -6.829 -1.527 1.00 0.00 N ATOM 551 CA GLN A 34 -6.110 -6.286 -2.737 1.00 0.00 C ATOM 552 C GLN A 34 -7.248 -5.337 -2.382 1.00 0.00 C ATOM 553 O GLN A 34 -7.457 -4.326 -3.044 1.00 0.00 O ATOM 554 CB GLN A 34 -6.627 -7.419 -3.615 1.00 0.00 C ATOM 555 CG GLN A 34 -5.541 -8.317 -4.171 1.00 0.00 C ATOM 556 CD GLN A 34 -6.084 -9.562 -4.845 1.00 0.00 C ATOM 557 OE1 GLN A 34 -7.208 -9.581 -5.383 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.301 -10.599 -4.838 1.00 0.00 N ATOM 0 H GLN A 34 -5.624 -7.837 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.351 -5.729 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.323 -8.025 -3.035 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.191 -6.993 -4.445 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.944 -7.754 -4.889 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.872 -8.612 -3.362 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.388 -10.545 -4.387 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.600 -11.467 -5.283 1.00 0.00 H new ATOM 567 N GLN A 35 -7.979 -5.670 -1.328 1.00 0.00 N ATOM 568 CA GLN A 35 -9.065 -4.830 -0.860 1.00 0.00 C ATOM 569 C GLN A 35 -8.520 -3.554 -0.261 1.00 0.00 C ATOM 570 O GLN A 35 -9.025 -2.476 -0.539 1.00 0.00 O ATOM 571 CB GLN A 35 -9.970 -5.543 0.153 1.00 0.00 C ATOM 572 CG GLN A 35 -10.679 -6.782 -0.380 1.00 0.00 C ATOM 573 CD GLN A 35 -11.364 -6.534 -1.705 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.509 -6.094 -1.760 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.688 -6.845 -2.779 1.00 0.00 N ATOM 0 H GLN A 35 -7.837 -6.519 -0.781 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.680 -4.594 -1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.369 -5.829 1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.721 -4.837 0.507 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.956 -7.589 -0.494 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.417 -7.116 0.349 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.738 -7.208 -2.697 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.110 -6.725 -3.700 1.00 0.00 H new ATOM 584 N GLU A 36 -7.482 -3.679 0.550 1.00 0.00 N ATOM 585 CA GLU A 36 -6.822 -2.531 1.147 1.00 0.00 C ATOM 586 C GLU A 36 -6.261 -1.610 0.095 1.00 0.00 C ATOM 587 O GLU A 36 -6.416 -0.417 0.192 1.00 0.00 O ATOM 588 CB GLU A 36 -5.745 -2.937 2.133 1.00 0.00 C ATOM 589 CG GLU A 36 -6.293 -3.444 3.453 1.00 0.00 C ATOM 590 CD GLU A 36 -5.215 -3.693 4.467 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.723 -2.725 5.080 1.00 0.00 O ATOM 592 OE2 GLU A 36 -4.844 -4.868 4.698 1.00 0.00 O ATOM 0 H GLU A 36 -7.075 -4.577 0.812 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.586 -1.988 1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.126 -3.713 1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.096 -2.082 2.323 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.001 -2.717 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.846 -4.367 3.282 1.00 0.00 H new ATOM 599 N TYR A 37 -5.643 -2.184 -0.909 1.00 0.00 N ATOM 600 CA TYR A 37 -5.128 -1.445 -2.067 1.00 0.00 C ATOM 601 C TYR A 37 -6.239 -0.569 -2.701 1.00 0.00 C ATOM 602 O TYR A 37 -6.013 0.599 -3.054 1.00 0.00 O ATOM 603 CB TYR A 37 -4.531 -2.441 -3.092 1.00 0.00 C ATOM 604 CG TYR A 37 -4.032 -1.816 -4.375 1.00 0.00 C ATOM 605 CD1 TYR A 37 -4.759 -1.941 -5.542 1.00 0.00 C ATOM 606 CD2 TYR A 37 -2.851 -1.088 -4.413 1.00 0.00 C ATOM 607 CE1 TYR A 37 -4.335 -1.358 -6.710 1.00 0.00 C ATOM 608 CE2 TYR A 37 -2.414 -0.502 -5.588 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.166 -0.640 -6.732 1.00 0.00 C ATOM 610 OH TYR A 37 -2.771 -0.030 -7.909 1.00 0.00 O ATOM 0 H TYR A 37 -5.475 -3.189 -0.958 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.337 -0.770 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.705 -2.973 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.290 -3.184 -3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.678 -2.508 -5.536 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.265 -0.977 -3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.921 -1.464 -7.611 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.491 0.059 -5.607 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.924 0.441 -7.765 1.00 0.00 H new