USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 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 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= -0.286 X(o=-0.29,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.455 K(o=-0.46,f=-3.1) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.117 K(o=0.12,f=-2.5!) USER MOD Single : A 27 GLN : amide:sc= -0.0555 K(o=-0.056,f=-2.1!) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 34 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.4!) USER MOD Single : A 35 GLN : amide:sc= -0.0476 X(o=-0.048,f=-0.048) USER MOD Single : A 37 TYR OH : rot 91:sc= 0.0446 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 1.047 0.456 -3.967 1.00 0.00 N ATOM 94 CA TYR A 7 1.299 -0.751 -4.737 1.00 0.00 C ATOM 95 C TYR A 7 2.461 -1.503 -4.117 1.00 0.00 C ATOM 96 O TYR A 7 2.513 -2.735 -4.133 1.00 0.00 O ATOM 97 CB TYR A 7 1.585 -0.426 -6.208 1.00 0.00 C ATOM 98 CG TYR A 7 1.709 -1.652 -7.086 1.00 0.00 C ATOM 99 CD1 TYR A 7 0.583 -2.346 -7.495 1.00 0.00 C ATOM 100 CD2 TYR A 7 2.945 -2.112 -7.505 1.00 0.00 C ATOM 101 CE1 TYR A 7 0.681 -3.461 -8.296 1.00 0.00 C ATOM 102 CE2 TYR A 7 3.053 -3.229 -8.310 1.00 0.00 C ATOM 103 CZ TYR A 7 1.917 -3.897 -8.702 1.00 0.00 C ATOM 104 OH TYR A 7 2.020 -5.013 -9.503 1.00 0.00 O ATOM 0 HA TYR A 7 0.407 -1.377 -4.713 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.786 0.207 -6.593 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.508 0.151 -6.271 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.392 -2.006 -7.179 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.839 -1.590 -7.198 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.209 -3.989 -8.603 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.024 -3.576 -8.630 1.00 0.00 H new ATOM 0 HH TYR A 7 2.964 -5.187 -9.702 1.00 0.00 H new ATOM 114 N LYS A 8 3.396 -0.755 -3.573 1.00 0.00 N ATOM 115 CA LYS A 8 4.510 -1.334 -2.858 1.00 0.00 C ATOM 116 C LYS A 8 3.992 -2.046 -1.615 1.00 0.00 C ATOM 117 O LYS A 8 4.302 -3.214 -1.386 1.00 0.00 O ATOM 118 CB LYS A 8 5.533 -0.260 -2.486 1.00 0.00 C ATOM 119 CG LYS A 8 6.281 0.335 -3.672 1.00 0.00 C ATOM 120 CD LYS A 8 7.232 -0.673 -4.318 1.00 0.00 C ATOM 121 CE LYS A 8 8.367 -1.063 -3.368 1.00 0.00 C ATOM 122 NZ LYS A 8 9.307 -2.019 -3.984 1.00 0.00 N ATOM 0 H LYS A 8 3.405 0.264 -3.614 1.00 0.00 H new ATOM 0 HA LYS A 8 5.013 -2.057 -3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.022 0.543 -1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.257 -0.690 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.563 0.683 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.847 1.207 -3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.676 -1.565 -4.608 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.650 -0.247 -5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.909 -0.167 -3.066 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.946 -1.502 -2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.058 -2.254 -3.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.797 -2.885 -4.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.730 -1.592 -4.833 1.00 0.00 H new ATOM 136 N ARG A 9 3.151 -1.345 -0.858 1.00 0.00 N ATOM 137 CA ARG A 9 2.510 -1.898 0.330 1.00 0.00 C ATOM 138 C ARG A 9 1.683 -3.125 -0.011 1.00 0.00 C ATOM 139 O ARG A 9 1.669 -4.081 0.733 1.00 0.00 O ATOM 140 CB ARG A 9 1.624 -0.862 1.013 1.00 0.00 C ATOM 141 CG ARG A 9 2.372 0.290 1.654 1.00 0.00 C ATOM 142 CD ARG A 9 1.402 1.282 2.272 1.00 0.00 C ATOM 143 NE ARG A 9 0.524 0.637 3.260 1.00 0.00 N ATOM 144 CZ ARG A 9 -0.806 0.813 3.341 1.00 0.00 C ATOM 145 NH1 ARG A 9 -1.428 1.667 2.518 1.00 0.00 N ATOM 146 NH2 ARG A 9 -1.505 0.145 4.248 1.00 0.00 N ATOM 0 H ARG A 9 2.895 -0.377 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 9 3.306 -2.189 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.926 -0.460 0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.029 -1.361 1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.048 -0.090 2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.986 0.792 0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.960 2.087 2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.796 1.736 1.488 1.00 0.00 H new ATOM 0 HE ARG A 9 0.958 0.008 3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.892 2.189 1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.438 1.796 2.585 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.033 -0.500 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.514 0.276 4.312 1.00 0.00 H new ATOM 160 N LEU A 10 1.006 -3.082 -1.146 1.00 0.00 N ATOM 161 CA LEU A 10 0.208 -4.196 -1.630 1.00 0.00 C ATOM 162 C LEU A 10 1.078 -5.437 -1.818 1.00 0.00 C ATOM 163 O LEU A 10 0.737 -6.534 -1.326 1.00 0.00 O ATOM 164 CB LEU A 10 -0.517 -3.774 -2.934 1.00 0.00 C ATOM 165 CG LEU A 10 -1.405 -4.804 -3.674 1.00 0.00 C ATOM 166 CD1 LEU A 10 -0.606 -5.701 -4.580 1.00 0.00 C ATOM 167 CD2 LEU A 10 -2.205 -5.643 -2.698 1.00 0.00 C ATOM 0 H LEU A 10 0.994 -2.269 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.551 -4.460 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.142 -2.913 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.244 -3.433 -3.636 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.092 -4.227 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.274 -6.405 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.093 -5.098 -5.329 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.129 -6.251 -3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.818 -6.356 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.525 -6.182 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.849 -4.995 -2.103 1.00 0.00 H new ATOM 179 N GLN A 11 2.174 -5.264 -2.520 1.00 0.00 N ATOM 180 CA GLN A 11 3.131 -6.334 -2.744 1.00 0.00 C ATOM 181 C GLN A 11 3.661 -6.860 -1.423 1.00 0.00 C ATOM 182 O GLN A 11 3.595 -8.061 -1.161 1.00 0.00 O ATOM 183 CB GLN A 11 4.285 -5.854 -3.610 1.00 0.00 C ATOM 184 CG GLN A 11 3.893 -5.478 -5.019 1.00 0.00 C ATOM 185 CD GLN A 11 5.040 -4.864 -5.774 1.00 0.00 C ATOM 186 OE1 GLN A 11 5.825 -5.554 -6.426 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.151 -3.566 -5.698 1.00 0.00 N ATOM 0 H GLN A 11 2.432 -4.378 -2.954 1.00 0.00 H new ATOM 0 HA GLN A 11 2.617 -7.141 -3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.747 -4.991 -3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.041 -6.638 -3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.543 -6.365 -5.548 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.060 -4.775 -4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.481 -3.028 -5.148 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.907 -3.089 -6.189 1.00 0.00 H new ATOM 196 N GLU A 12 4.125 -5.957 -0.572 1.00 0.00 N ATOM 197 CA GLU A 12 4.690 -6.338 0.711 1.00 0.00 C ATOM 198 C GLU A 12 3.645 -7.001 1.617 1.00 0.00 C ATOM 199 O GLU A 12 3.964 -7.923 2.369 1.00 0.00 O ATOM 200 CB GLU A 12 5.354 -5.145 1.408 1.00 0.00 C ATOM 201 CG GLU A 12 6.495 -4.525 0.607 1.00 0.00 C ATOM 202 CD GLU A 12 7.269 -3.488 1.381 1.00 0.00 C ATOM 203 OE1 GLU A 12 8.198 -3.868 2.130 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.002 -2.275 1.241 1.00 0.00 O ATOM 0 H GLU A 12 4.121 -4.952 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 12 5.465 -7.078 0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.600 -4.382 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.735 -5.467 2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.176 -5.314 0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.090 -4.068 -0.296 1.00 0.00 H new ATOM 211 N CYS A 13 2.399 -6.559 1.509 1.00 0.00 N ATOM 212 CA CYS A 13 1.303 -7.114 2.292 1.00 0.00 C ATOM 213 C CYS A 13 1.096 -8.579 1.924 1.00 0.00 C ATOM 214 O CYS A 13 1.082 -9.453 2.795 1.00 0.00 O ATOM 215 CB CYS A 13 0.002 -6.307 2.076 1.00 0.00 C ATOM 216 SG CYS A 13 -1.336 -6.640 3.292 1.00 0.00 S ATOM 0 H CYS A 13 2.120 -5.808 0.878 1.00 0.00 H new ATOM 0 HA CYS A 13 1.562 -7.047 3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.243 -5.244 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.377 -6.519 1.076 1.00 0.00 H new ATOM 221 N GLN A 14 1.012 -8.867 0.622 1.00 0.00 N ATOM 222 CA GLN A 14 0.822 -10.238 0.183 1.00 0.00 C ATOM 223 C GLN A 14 2.076 -11.087 0.415 1.00 0.00 C ATOM 224 O GLN A 14 1.972 -12.291 0.656 1.00 0.00 O ATOM 225 CB GLN A 14 0.290 -10.339 -1.255 1.00 0.00 C ATOM 226 CG GLN A 14 1.126 -9.657 -2.315 1.00 0.00 C ATOM 227 CD GLN A 14 0.521 -9.804 -3.687 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.807 -10.750 -4.408 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.321 -8.887 -4.049 1.00 0.00 N ATOM 0 H GLN A 14 1.072 -8.179 -0.128 1.00 0.00 H new ATOM 0 HA GLN A 14 0.037 -10.660 0.810 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.197 -11.393 -1.515 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.714 -9.915 -1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.226 -8.599 -2.074 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.130 -10.080 -2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.534 -8.113 -3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.770 -8.940 -4.963 1.00 0.00 H new ATOM 238 N ARG A 15 3.251 -10.448 0.375 1.00 0.00 N ATOM 239 CA ARG A 15 4.509 -11.109 0.731 1.00 0.00 C ATOM 240 C ARG A 15 4.459 -11.574 2.175 1.00 0.00 C ATOM 241 O ARG A 15 4.919 -12.672 2.504 1.00 0.00 O ATOM 242 CB ARG A 15 5.702 -10.175 0.538 1.00 0.00 C ATOM 243 CG ARG A 15 6.076 -9.905 -0.904 1.00 0.00 C ATOM 244 CD ARG A 15 6.598 -11.154 -1.589 1.00 0.00 C ATOM 245 NE ARG A 15 7.777 -11.713 -0.905 1.00 0.00 N ATOM 246 CZ ARG A 15 8.531 -12.717 -1.364 1.00 0.00 C ATOM 247 NH1 ARG A 15 8.288 -13.251 -2.558 1.00 0.00 N ATOM 248 NH2 ARG A 15 9.524 -13.180 -0.624 1.00 0.00 N ATOM 0 H ARG A 15 3.355 -9.472 0.099 1.00 0.00 H new ATOM 0 HA ARG A 15 4.634 -11.967 0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.483 -9.225 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.565 -10.603 1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.205 -9.531 -1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.835 -9.124 -0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.809 -11.905 -1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.857 -10.919 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 15 8.039 -11.301 -0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.522 -12.895 -3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.868 -14.017 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.711 -12.771 0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.103 -13.946 -0.969 1.00 0.00 H new ATOM 262 N ARG A 16 3.904 -10.738 3.029 1.00 0.00 N ATOM 263 CA ARG A 16 3.711 -11.085 4.421 1.00 0.00 C ATOM 264 C ARG A 16 2.720 -12.203 4.542 1.00 0.00 C ATOM 265 O ARG A 16 3.000 -13.209 5.176 1.00 0.00 O ATOM 266 CB ARG A 16 3.260 -9.886 5.251 1.00 0.00 C ATOM 267 CG ARG A 16 4.317 -8.822 5.465 1.00 0.00 C ATOM 268 CD ARG A 16 5.494 -9.363 6.258 1.00 0.00 C ATOM 269 NE ARG A 16 5.092 -9.894 7.577 1.00 0.00 N ATOM 270 CZ ARG A 16 5.885 -9.937 8.655 1.00 0.00 C ATOM 271 NH1 ARG A 16 7.158 -9.576 8.557 1.00 0.00 N ATOM 272 NH2 ARG A 16 5.412 -10.391 9.810 1.00 0.00 N ATOM 0 H ARG A 16 3.576 -9.805 2.779 1.00 0.00 H new ATOM 0 HA ARG A 16 4.673 -11.412 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.399 -9.429 4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.923 -10.243 6.224 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.665 -8.453 4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.880 -7.974 5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.982 -10.152 5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.229 -8.570 6.398 1.00 0.00 H new ATOM 0 HE ARG A 16 4.142 -10.254 7.673 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.533 -9.266 7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.762 -9.609 9.378 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.444 -10.707 9.876 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.016 -10.424 10.631 1.00 0.00 H new ATOM 286 N CYS A 17 1.595 -12.042 3.888 1.00 0.00 N ATOM 287 CA CYS A 17 0.539 -13.037 3.896 1.00 0.00 C ATOM 288 C CYS A 17 1.026 -14.421 3.509 1.00 0.00 C ATOM 289 O CYS A 17 0.625 -15.387 4.101 1.00 0.00 O ATOM 290 CB CYS A 17 -0.597 -12.633 2.975 1.00 0.00 C ATOM 291 SG CYS A 17 -1.520 -11.167 3.508 1.00 0.00 S ATOM 0 H CYS A 17 1.381 -11.215 3.331 1.00 0.00 H new ATOM 0 HA CYS A 17 0.183 -13.084 4.925 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.192 -12.448 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.290 -13.470 2.887 1.00 0.00 H new ATOM 296 N GLN A 18 1.915 -14.515 2.545 1.00 0.00 N ATOM 297 CA GLN A 18 2.355 -15.830 2.084 1.00 0.00 C ATOM 298 C GLN A 18 3.442 -16.404 2.964 1.00 0.00 C ATOM 299 O GLN A 18 3.759 -17.580 2.887 1.00 0.00 O ATOM 300 CB GLN A 18 2.783 -15.814 0.618 1.00 0.00 C ATOM 301 CG GLN A 18 3.964 -14.930 0.327 1.00 0.00 C ATOM 302 CD GLN A 18 4.385 -14.976 -1.120 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.568 -15.193 -2.015 1.00 0.00 O ATOM 304 NE2 GLN A 18 5.649 -14.795 -1.363 1.00 0.00 N ATOM 0 H GLN A 18 2.344 -13.722 2.069 1.00 0.00 H new ATOM 0 HA GLN A 18 1.489 -16.488 2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.022 -16.832 0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.940 -15.486 0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.719 -13.903 0.597 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.802 -15.233 0.954 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.296 -14.617 -0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.994 -14.830 -2.322 1.00 0.00 H new ATOM 313 N SER A 19 4.007 -15.582 3.795 1.00 0.00 N ATOM 314 CA SER A 19 5.029 -16.028 4.676 1.00 0.00 C ATOM 315 C SER A 19 4.395 -16.409 6.025 1.00 0.00 C ATOM 316 O SER A 19 4.804 -17.380 6.675 1.00 0.00 O ATOM 317 CB SER A 19 6.080 -14.911 4.833 1.00 0.00 C ATOM 318 OG SER A 19 7.244 -15.360 5.510 1.00 0.00 O ATOM 0 H SER A 19 3.772 -14.593 3.877 1.00 0.00 H new ATOM 0 HA SER A 19 5.530 -16.909 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.357 -14.535 3.848 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.642 -14.077 5.381 1.00 0.00 H new ATOM 0 HG SER A 19 7.884 -14.621 5.586 1.00 0.00 H new ATOM 324 N GLU A 20 3.379 -15.659 6.425 1.00 0.00 N ATOM 325 CA GLU A 20 2.713 -15.860 7.695 1.00 0.00 C ATOM 326 C GLU A 20 1.485 -16.778 7.589 1.00 0.00 C ATOM 327 O GLU A 20 1.105 -17.411 8.564 1.00 0.00 O ATOM 328 CB GLU A 20 2.293 -14.504 8.239 1.00 0.00 C ATOM 329 CG GLU A 20 3.441 -13.523 8.336 1.00 0.00 C ATOM 330 CD GLU A 20 3.028 -12.181 8.873 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.092 -11.955 10.098 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.678 -11.296 8.076 1.00 0.00 O ATOM 0 H GLU A 20 2.995 -14.892 5.873 1.00 0.00 H new ATOM 0 HA GLU A 20 3.415 -16.355 8.366 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.518 -14.085 7.597 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.851 -14.636 9.227 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.215 -13.942 8.979 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.883 -13.392 7.348 1.00 0.00 H new ATOM 339 N GLN A 21 0.878 -16.848 6.423 1.00 0.00 N ATOM 340 CA GLN A 21 -0.330 -17.649 6.223 1.00 0.00 C ATOM 341 C GLN A 21 -0.143 -18.622 5.061 1.00 0.00 C ATOM 342 O GLN A 21 0.795 -18.482 4.264 1.00 0.00 O ATOM 343 CB GLN A 21 -1.532 -16.738 5.915 1.00 0.00 C ATOM 344 CG GLN A 21 -1.887 -15.745 7.012 1.00 0.00 C ATOM 345 CD GLN A 21 -2.333 -16.421 8.295 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.891 -17.509 8.277 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.101 -15.789 9.406 1.00 0.00 N ATOM 0 H GLN A 21 1.198 -16.358 5.587 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.516 -18.208 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.324 -16.185 4.999 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.402 -17.365 5.718 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.022 -15.116 7.220 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.681 -15.088 6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.633 -14.883 9.389 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.386 -16.199 10.295 1.00 0.00 H new ATOM 356 N GLN A 22 -1.040 -19.587 4.957 1.00 0.00 N ATOM 357 CA GLN A 22 -1.049 -20.532 3.852 1.00 0.00 C ATOM 358 C GLN A 22 -2.476 -20.892 3.510 1.00 0.00 C ATOM 359 O GLN A 22 -3.404 -20.524 4.240 1.00 0.00 O ATOM 360 CB GLN A 22 -0.281 -21.829 4.169 1.00 0.00 C ATOM 361 CG GLN A 22 -0.872 -22.660 5.299 1.00 0.00 C ATOM 362 CD GLN A 22 -0.207 -24.008 5.442 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.759 -24.164 6.173 1.00 0.00 O ATOM 364 NE2 GLN A 22 -0.715 -24.989 4.753 1.00 0.00 N ATOM 0 H GLN A 22 -1.785 -19.738 5.637 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.551 -20.044 3.014 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.242 -22.441 3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.747 -21.573 4.424 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.776 -22.111 6.236 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.938 -22.803 5.120 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.522 -24.825 4.152 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.306 -25.921 4.815 1.00 0.00 H new ATOM 373 N GLY A 23 -2.641 -21.580 2.405 1.00 0.00 N ATOM 374 CA GLY A 23 -3.931 -22.087 1.984 1.00 0.00 C ATOM 375 C GLY A 23 -4.978 -21.012 1.829 1.00 0.00 C ATOM 376 O GLY A 23 -4.710 -19.941 1.264 1.00 0.00 O ATOM 0 H GLY A 23 -1.879 -21.807 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.815 -22.610 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.279 -22.820 2.711 1.00 0.00 H new ATOM 380 N GLN A 24 -6.155 -21.266 2.380 1.00 0.00 N ATOM 381 CA GLN A 24 -7.259 -20.328 2.293 1.00 0.00 C ATOM 382 C GLN A 24 -6.942 -19.073 3.092 1.00 0.00 C ATOM 383 O GLN A 24 -7.397 -17.975 2.756 1.00 0.00 O ATOM 384 CB GLN A 24 -8.550 -20.937 2.819 1.00 0.00 C ATOM 385 CG GLN A 24 -9.766 -20.070 2.531 1.00 0.00 C ATOM 386 CD GLN A 24 -10.995 -20.491 3.281 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.908 -21.007 4.390 1.00 0.00 O ATOM 388 NE2 GLN A 24 -12.136 -20.251 2.712 1.00 0.00 N ATOM 0 H GLN A 24 -6.369 -22.120 2.895 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.395 -20.078 1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.694 -21.919 2.369 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.464 -21.089 3.895 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.533 -19.036 2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.976 -20.097 1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.164 -19.820 1.788 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.005 -20.493 3.189 1.00 0.00 H new ATOM 397 N ARG A 25 -6.147 -19.233 4.153 1.00 0.00 N ATOM 398 CA ARG A 25 -5.754 -18.114 4.976 1.00 0.00 C ATOM 399 C ARG A 25 -4.943 -17.143 4.157 1.00 0.00 C ATOM 400 O ARG A 25 -5.124 -15.930 4.259 1.00 0.00 O ATOM 401 CB ARG A 25 -4.946 -18.583 6.161 1.00 0.00 C ATOM 402 CG ARG A 25 -5.642 -19.583 7.068 1.00 0.00 C ATOM 403 CD ARG A 25 -6.915 -19.031 7.702 1.00 0.00 C ATOM 404 NE ARG A 25 -8.075 -19.118 6.791 1.00 0.00 N ATOM 405 CZ ARG A 25 -8.855 -18.101 6.404 1.00 0.00 C ATOM 406 NH1 ARG A 25 -8.571 -16.860 6.765 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.918 -18.341 5.642 1.00 0.00 N ATOM 0 H ARG A 25 -5.769 -20.132 4.453 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.653 -17.619 5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.022 -19.031 5.795 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.665 -17.713 6.755 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.887 -20.476 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.954 -19.890 7.856 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.132 -19.582 8.617 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.756 -17.991 7.986 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.303 -20.041 6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.752 -16.672 7.343 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.171 -16.092 6.465 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.135 -19.296 5.356 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.516 -17.571 5.344 1.00 0.00 H new ATOM 421 N LEU A 26 -4.075 -17.684 3.318 1.00 0.00 N ATOM 422 CA LEU A 26 -3.298 -16.873 2.420 1.00 0.00 C ATOM 423 C LEU A 26 -4.201 -16.222 1.410 1.00 0.00 C ATOM 424 O LEU A 26 -4.077 -15.021 1.170 1.00 0.00 O ATOM 425 CB LEU A 26 -2.186 -17.678 1.733 1.00 0.00 C ATOM 426 CG LEU A 26 -1.442 -16.983 0.576 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.923 -15.631 0.999 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.295 -17.844 0.089 1.00 0.00 C ATOM 0 H LEU A 26 -3.897 -18.686 3.247 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.805 -16.097 3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.453 -17.959 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.621 -18.602 1.352 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.152 -16.841 -0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.402 -15.163 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.758 -15.000 1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.233 -15.751 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.219 -17.337 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.405 -18.015 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.682 -18.800 -0.263 1.00 0.00 H new ATOM 440 N GLN A 27 -5.128 -17.002 0.860 1.00 0.00 N ATOM 441 CA GLN A 27 -6.080 -16.506 -0.126 1.00 0.00 C ATOM 442 C GLN A 27 -6.810 -15.281 0.386 1.00 0.00 C ATOM 443 O GLN A 27 -6.799 -14.241 -0.265 1.00 0.00 O ATOM 444 CB GLN A 27 -7.089 -17.573 -0.534 1.00 0.00 C ATOM 445 CG GLN A 27 -6.501 -18.757 -1.270 1.00 0.00 C ATOM 446 CD GLN A 27 -7.582 -19.670 -1.786 1.00 0.00 C ATOM 447 OE1 GLN A 27 -8.001 -20.620 -1.114 1.00 0.00 O ATOM 448 NE2 GLN A 27 -8.078 -19.374 -2.959 1.00 0.00 N ATOM 0 H GLN A 27 -5.239 -17.991 1.085 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.501 -16.232 -1.008 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.595 -17.935 0.361 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.848 -17.112 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.891 -18.405 -2.102 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.841 -19.312 -0.603 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.707 -18.583 -3.485 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.836 -19.934 -3.348 1.00 0.00 H new ATOM 457 N GLU A 28 -7.396 -15.384 1.567 1.00 0.00 N ATOM 458 CA GLU A 28 -8.096 -14.255 2.133 1.00 0.00 C ATOM 459 C GLU A 28 -7.163 -13.123 2.513 1.00 0.00 C ATOM 460 O GLU A 28 -7.466 -11.974 2.241 1.00 0.00 O ATOM 461 CB GLU A 28 -9.009 -14.623 3.298 1.00 0.00 C ATOM 462 CG GLU A 28 -10.214 -15.440 2.891 1.00 0.00 C ATOM 463 CD GLU A 28 -11.293 -15.430 3.939 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.548 -16.487 4.582 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.926 -14.360 4.134 1.00 0.00 O ATOM 0 H GLU A 28 -7.399 -16.227 2.142 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.743 -13.899 1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.434 -15.183 4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.349 -13.709 3.785 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.616 -15.049 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.905 -16.468 2.701 1.00 0.00 H new ATOM 472 N CYS A 29 -6.017 -13.446 3.099 1.00 0.00 N ATOM 473 CA CYS A 29 -5.067 -12.424 3.524 1.00 0.00 C ATOM 474 C CYS A 29 -4.625 -11.576 2.330 1.00 0.00 C ATOM 475 O CYS A 29 -4.726 -10.337 2.367 1.00 0.00 O ATOM 476 CB CYS A 29 -3.849 -13.050 4.217 1.00 0.00 C ATOM 477 SG CYS A 29 -2.710 -11.846 5.010 1.00 0.00 S ATOM 0 H CYS A 29 -5.723 -14.404 3.291 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.569 -11.779 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.200 -13.750 4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.289 -13.629 3.483 1.00 0.00 H new ATOM 482 N GLN A 30 -4.187 -12.237 1.251 1.00 0.00 N ATOM 483 CA GLN A 30 -3.743 -11.516 0.061 1.00 0.00 C ATOM 484 C GLN A 30 -4.905 -10.754 -0.576 1.00 0.00 C ATOM 485 O GLN A 30 -4.736 -9.611 -0.993 1.00 0.00 O ATOM 486 CB GLN A 30 -3.051 -12.435 -0.971 1.00 0.00 C ATOM 487 CG GLN A 30 -3.929 -13.548 -1.524 1.00 0.00 C ATOM 488 CD GLN A 30 -3.266 -14.379 -2.601 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.963 -14.508 -2.555 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.944 -14.905 -3.492 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.132 -13.253 1.181 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.992 -10.797 0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.697 -11.824 -1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.172 -12.882 -0.507 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.226 -14.203 -0.705 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.842 -13.110 -1.928 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.957 -14.786 -3.500 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.490 -15.458 -4.219 1.00 0.00 H new ATOM 499 N GLN A 31 -6.089 -11.379 -0.598 1.00 0.00 N ATOM 500 CA GLN A 31 -7.302 -10.771 -1.145 1.00 0.00 C ATOM 501 C GLN A 31 -7.615 -9.471 -0.428 1.00 0.00 C ATOM 502 O GLN A 31 -7.903 -8.453 -1.057 1.00 0.00 O ATOM 503 CB GLN A 31 -8.485 -11.735 -1.001 1.00 0.00 C ATOM 504 CG GLN A 31 -9.826 -11.162 -1.425 1.00 0.00 C ATOM 505 CD GLN A 31 -10.969 -12.120 -1.193 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.936 -12.959 -0.280 1.00 0.00 O ATOM 507 NE2 GLN A 31 -11.991 -12.001 -1.986 1.00 0.00 N ATOM 0 H GLN A 31 -6.230 -12.322 -0.236 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.135 -10.560 -2.201 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.283 -12.627 -1.593 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.553 -12.052 0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.013 -10.240 -0.874 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.786 -10.900 -2.482 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.983 -11.299 -2.726 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.801 -12.609 -1.868 1.00 0.00 H new ATOM 516 N ARG A 32 -7.519 -9.505 0.883 1.00 0.00 N ATOM 517 CA ARG A 32 -7.804 -8.355 1.716 1.00 0.00 C ATOM 518 C ARG A 32 -6.797 -7.244 1.489 1.00 0.00 C ATOM 519 O ARG A 32 -7.168 -6.061 1.464 1.00 0.00 O ATOM 520 CB ARG A 32 -7.901 -8.762 3.181 1.00 0.00 C ATOM 521 CG ARG A 32 -9.048 -9.715 3.431 1.00 0.00 C ATOM 522 CD ARG A 32 -9.134 -10.182 4.862 1.00 0.00 C ATOM 523 NE ARG A 32 -10.202 -11.180 5.011 1.00 0.00 N ATOM 524 CZ ARG A 32 -10.999 -11.314 6.073 1.00 0.00 C ATOM 525 NH1 ARG A 32 -10.842 -10.515 7.124 1.00 0.00 N ATOM 526 NH2 ARG A 32 -11.935 -12.270 6.088 1.00 0.00 N ATOM 0 H ARG A 32 -7.240 -10.336 1.405 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.776 -7.954 1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.967 -9.231 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.029 -7.872 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.983 -9.226 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.940 -10.582 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.180 -10.612 5.169 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.327 -9.333 5.518 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.347 -11.826 4.235 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.113 -9.801 7.118 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.450 -10.616 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.039 -12.895 5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.545 -12.374 6.899 1.00 0.00 H new ATOM 540 N CYS A 33 -5.538 -7.614 1.263 1.00 0.00 N ATOM 541 CA CYS A 33 -4.511 -6.633 0.922 1.00 0.00 C ATOM 542 C CYS A 33 -4.839 -6.009 -0.435 1.00 0.00 C ATOM 543 O CYS A 33 -4.666 -4.799 -0.638 1.00 0.00 O ATOM 544 CB CYS A 33 -3.108 -7.267 0.873 1.00 0.00 C ATOM 545 SG CYS A 33 -2.543 -8.031 2.430 1.00 0.00 S ATOM 0 H CYS A 33 -5.207 -8.578 1.309 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.503 -5.868 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.097 -8.026 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.390 -6.500 0.583 1.00 0.00 H new ATOM 550 N GLN A 34 -5.340 -6.838 -1.363 1.00 0.00 N ATOM 551 CA GLN A 34 -5.726 -6.376 -2.694 1.00 0.00 C ATOM 552 C GLN A 34 -6.901 -5.432 -2.609 1.00 0.00 C ATOM 553 O GLN A 34 -6.964 -4.460 -3.358 1.00 0.00 O ATOM 554 CB GLN A 34 -6.088 -7.532 -3.612 1.00 0.00 C ATOM 555 CG GLN A 34 -4.965 -8.499 -3.892 1.00 0.00 C ATOM 556 CD GLN A 34 -5.418 -9.609 -4.796 1.00 0.00 C ATOM 557 OE1 GLN A 34 -5.914 -10.636 -4.336 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.257 -9.431 -6.071 1.00 0.00 N ATOM 0 H GLN A 34 -5.486 -7.836 -1.210 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.863 -5.858 -3.111 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.919 -8.082 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.443 -7.127 -4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.131 -7.969 -4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.599 -8.917 -2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.842 -8.566 -6.417 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.546 -10.156 -6.728 1.00 0.00 H new ATOM 567 N GLN A 35 -7.837 -5.727 -1.695 1.00 0.00 N ATOM 568 CA GLN A 35 -8.996 -4.860 -1.465 1.00 0.00 C ATOM 569 C GLN A 35 -8.498 -3.490 -1.057 1.00 0.00 C ATOM 570 O GLN A 35 -8.903 -2.481 -1.613 1.00 0.00 O ATOM 571 CB GLN A 35 -9.917 -5.401 -0.355 1.00 0.00 C ATOM 572 CG GLN A 35 -10.517 -6.789 -0.578 1.00 0.00 C ATOM 573 CD GLN A 35 -11.258 -6.927 -1.884 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.451 -6.612 -1.975 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.608 -7.471 -2.872 1.00 0.00 N ATOM 0 H GLN A 35 -7.812 -6.559 -1.105 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.574 -4.818 -2.388 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.352 -5.420 0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.735 -4.694 -0.217 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.718 -7.530 -0.544 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.198 -7.016 0.242 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.625 -7.718 -2.761 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.082 -7.650 -3.757 1.00 0.00 H new ATOM 584 N GLU A 36 -7.578 -3.485 -0.106 1.00 0.00 N ATOM 585 CA GLU A 36 -6.941 -2.275 0.380 1.00 0.00 C ATOM 586 C GLU A 36 -6.261 -1.511 -0.742 1.00 0.00 C ATOM 587 O GLU A 36 -6.337 -0.284 -0.805 1.00 0.00 O ATOM 588 CB GLU A 36 -5.947 -2.618 1.465 1.00 0.00 C ATOM 589 CG GLU A 36 -6.590 -2.987 2.790 1.00 0.00 C ATOM 590 CD GLU A 36 -7.341 -1.826 3.408 1.00 0.00 C ATOM 591 OE1 GLU A 36 -8.564 -1.727 3.246 1.00 0.00 O ATOM 592 OE2 GLU A 36 -6.704 -0.975 4.063 1.00 0.00 O ATOM 0 H GLU A 36 -7.249 -4.333 0.355 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.715 -1.628 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.328 -3.449 1.128 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.283 -1.768 1.618 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.275 -3.821 2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.820 -3.329 3.482 1.00 0.00 H new ATOM 599 N TYR A 37 -5.581 -2.227 -1.615 1.00 0.00 N ATOM 600 CA TYR A 37 -4.975 -1.600 -2.772 1.00 0.00 C ATOM 601 C TYR A 37 -6.023 -1.005 -3.707 1.00 0.00 C ATOM 602 O TYR A 37 -5.837 0.076 -4.200 1.00 0.00 O ATOM 603 CB TYR A 37 -4.036 -2.536 -3.530 1.00 0.00 C ATOM 604 CG TYR A 37 -3.437 -1.880 -4.759 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.592 -0.785 -4.637 1.00 0.00 C ATOM 606 CD2 TYR A 37 -3.738 -2.334 -6.033 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.071 -0.162 -5.746 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.213 -1.719 -7.150 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.383 -0.631 -6.999 1.00 0.00 C ATOM 610 OH TYR A 37 -1.864 -0.006 -8.106 1.00 0.00 O ATOM 0 H TYR A 37 -5.435 -3.234 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.364 -0.784 -2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.234 -2.858 -2.866 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.582 -3.431 -3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.340 -0.416 -3.654 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.394 -3.183 -6.153 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.420 0.692 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.451 -2.088 -8.137 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.014 -0.427 -8.351 1.00 0.00 H new