USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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 31 GLN : amide:sc= -0.0718 X(o=-0.19,f=-0.21) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.121 X(o=-0.19,f=-0.19) USER MOD Set 2.1: A 14 GLN :FLIP amide:sc= -0.255 F(o=-0.99,f=-0.29) USER MOD Set 2.2: A 34 GLN :FLIP amide:sc= -0.0366 F(o=-1.3,f=-0.29) 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= -0.345 X(o=-0.34,f=0) USER MOD Single : A 18 GLN : amide:sc= 0.557 K(o=0.56,f=-7!) USER MOD Single : A 19 SER OG : rot 85:sc= 1.32 USER MOD Single : A 21 GLN : amide:sc= -1.49! C(o=-1.5!,f=-3!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 24 GLN : amide:sc= 0.42 K(o=0.42,f=-0.78) USER MOD Single : A 27 GLN : amide:sc= -0.419 X(o=-0.42,f=0) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.185 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 1.709 0.655 -3.924 1.00 0.00 N ATOM 94 CA TYR A 7 1.902 -0.633 -4.549 1.00 0.00 C ATOM 95 C TYR A 7 2.986 -1.388 -3.807 1.00 0.00 C ATOM 96 O TYR A 7 2.962 -2.612 -3.724 1.00 0.00 O ATOM 97 CB TYR A 7 2.265 -0.469 -6.016 1.00 0.00 C ATOM 98 CG TYR A 7 2.195 -1.751 -6.812 1.00 0.00 C ATOM 99 CD1 TYR A 7 3.324 -2.510 -7.056 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.988 -2.195 -7.322 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.252 -3.675 -7.788 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.906 -3.355 -8.050 1.00 0.00 C ATOM 103 CZ TYR A 7 2.037 -4.091 -8.283 1.00 0.00 C ATOM 104 OH TYR A 7 1.955 -5.255 -9.011 1.00 0.00 O ATOM 0 HA TYR A 7 0.973 -1.201 -4.501 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.595 0.263 -6.466 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.274 -0.064 -6.087 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.278 -2.185 -6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.093 -1.617 -7.144 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.143 -4.258 -7.972 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.046 -3.686 -8.438 1.00 0.00 H new ATOM 0 HH TYR A 7 1.026 -5.405 -9.285 1.00 0.00 H new ATOM 114 N LYS A 8 3.944 -0.649 -3.273 1.00 0.00 N ATOM 115 CA LYS A 8 4.963 -1.233 -2.425 1.00 0.00 C ATOM 116 C LYS A 8 4.292 -1.831 -1.192 1.00 0.00 C ATOM 117 O LYS A 8 4.569 -2.964 -0.828 1.00 0.00 O ATOM 118 CB LYS A 8 6.014 -0.196 -2.021 1.00 0.00 C ATOM 119 CG LYS A 8 6.901 0.302 -3.157 1.00 0.00 C ATOM 120 CD LYS A 8 7.843 -0.790 -3.655 1.00 0.00 C ATOM 121 CE LYS A 8 8.751 -0.276 -4.758 1.00 0.00 C ATOM 122 NZ LYS A 8 9.760 -1.275 -5.163 1.00 0.00 N ATOM 0 H LYS A 8 4.035 0.357 -3.413 1.00 0.00 H new ATOM 0 HA LYS A 8 5.482 -2.016 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.506 0.659 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.649 -0.627 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.277 0.649 -3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.483 1.158 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.447 -1.158 -2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.261 -1.634 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.148 -0.000 -5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.255 0.629 -4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.356 -0.880 -5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.354 -1.520 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.282 -2.130 -5.512 1.00 0.00 H new ATOM 136 N ARG A 9 3.357 -1.063 -0.596 1.00 0.00 N ATOM 137 CA ARG A 9 2.545 -1.528 0.544 1.00 0.00 C ATOM 138 C ARG A 9 1.838 -2.827 0.195 1.00 0.00 C ATOM 139 O ARG A 9 1.784 -3.751 1.009 1.00 0.00 O ATOM 140 CB ARG A 9 1.480 -0.490 0.947 1.00 0.00 C ATOM 141 CG ARG A 9 2.016 0.810 1.513 1.00 0.00 C ATOM 142 CD ARG A 9 0.887 1.808 1.766 1.00 0.00 C ATOM 143 NE ARG A 9 -0.105 1.331 2.755 1.00 0.00 N ATOM 144 CZ ARG A 9 -1.347 1.858 2.932 1.00 0.00 C ATOM 145 NH1 ARG A 9 -1.767 2.884 2.193 1.00 0.00 N ATOM 146 NH2 ARG A 9 -2.158 1.362 3.859 1.00 0.00 N ATOM 0 H ARG A 9 3.146 -0.109 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 9 3.228 -1.679 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.871 -0.261 0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.819 -0.942 1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.547 0.613 2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.738 1.241 0.820 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.314 2.748 2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.379 2.018 0.825 1.00 0.00 H new ATOM 0 HE ARG A 9 0.163 0.547 3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.155 3.285 1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.701 3.268 2.337 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.851 0.583 4.442 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.088 1.760 3.989 1.00 0.00 H new ATOM 160 N LEU A 10 1.300 -2.888 -1.019 1.00 0.00 N ATOM 161 CA LEU A 10 0.622 -4.078 -1.512 1.00 0.00 C ATOM 162 C LEU A 10 1.563 -5.271 -1.540 1.00 0.00 C ATOM 163 O LEU A 10 1.226 -6.350 -1.042 1.00 0.00 O ATOM 164 CB LEU A 10 0.049 -3.843 -2.910 1.00 0.00 C ATOM 165 CG LEU A 10 -0.589 -5.057 -3.572 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.768 -5.549 -2.760 1.00 0.00 C ATOM 167 CD2 LEU A 10 -0.999 -4.743 -4.992 1.00 0.00 C ATOM 0 H LEU A 10 1.322 -2.116 -1.685 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.198 -4.293 -0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.697 -3.051 -2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.849 -3.478 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 10 0.152 -5.855 -3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.210 -6.417 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.431 -5.828 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.513 -4.757 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.452 -5.626 -5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.720 -3.926 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.121 -4.451 -5.568 1.00 0.00 H new ATOM 179 N GLN A 11 2.734 -5.067 -2.103 1.00 0.00 N ATOM 180 CA GLN A 11 3.733 -6.113 -2.201 1.00 0.00 C ATOM 181 C GLN A 11 4.153 -6.580 -0.825 1.00 0.00 C ATOM 182 O GLN A 11 4.184 -7.774 -0.567 1.00 0.00 O ATOM 183 CB GLN A 11 4.922 -5.646 -3.016 1.00 0.00 C ATOM 184 CG GLN A 11 4.556 -5.320 -4.448 1.00 0.00 C ATOM 185 CD GLN A 11 5.719 -4.808 -5.238 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.459 -5.582 -5.853 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.883 -3.514 -5.257 1.00 0.00 N ATOM 0 H GLN A 11 3.022 -4.175 -2.505 1.00 0.00 H new ATOM 0 HA GLN A 11 3.292 -6.964 -2.720 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.355 -4.763 -2.546 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.689 -6.420 -3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.160 -6.214 -4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.761 -4.575 -4.455 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.247 -2.912 -4.734 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.647 -3.105 -5.795 1.00 0.00 H new ATOM 196 N GLU A 12 4.416 -5.633 0.067 1.00 0.00 N ATOM 197 CA GLU A 12 4.746 -5.938 1.458 1.00 0.00 C ATOM 198 C GLU A 12 3.640 -6.787 2.084 1.00 0.00 C ATOM 199 O GLU A 12 3.904 -7.831 2.681 1.00 0.00 O ATOM 200 CB GLU A 12 4.897 -4.647 2.267 1.00 0.00 C ATOM 201 CG GLU A 12 6.044 -3.753 1.833 1.00 0.00 C ATOM 202 CD GLU A 12 7.383 -4.399 2.026 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.853 -4.481 3.170 1.00 0.00 O ATOM 204 OE2 GLU A 12 8.008 -4.823 1.045 1.00 0.00 O ATOM 0 H GLU A 12 4.407 -4.636 -0.149 1.00 0.00 H new ATOM 0 HA GLU A 12 5.687 -6.487 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.968 -4.081 2.198 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.035 -4.907 3.317 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.919 -3.492 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.009 -2.822 2.399 1.00 0.00 H new ATOM 211 N CYS A 13 2.407 -6.347 1.882 1.00 0.00 N ATOM 212 CA CYS A 13 1.222 -7.003 2.417 1.00 0.00 C ATOM 213 C CYS A 13 1.151 -8.450 1.935 1.00 0.00 C ATOM 214 O CYS A 13 1.155 -9.395 2.748 1.00 0.00 O ATOM 215 CB CYS A 13 -0.044 -6.225 1.983 1.00 0.00 C ATOM 216 SG CYS A 13 -1.606 -6.750 2.779 1.00 0.00 S ATOM 0 H CYS A 13 2.198 -5.512 1.334 1.00 0.00 H new ATOM 0 HA CYS A 13 1.279 -7.009 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.112 -5.167 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.157 -6.323 0.903 1.00 0.00 H new ATOM 221 N GLN A 14 1.173 -8.617 0.618 1.00 0.00 N ATOM 222 CA GLN A 14 1.039 -9.914 -0.023 1.00 0.00 C ATOM 223 C GLN A 14 2.191 -10.855 0.315 1.00 0.00 C ATOM 224 O GLN A 14 1.968 -12.038 0.603 1.00 0.00 O ATOM 225 CB GLN A 14 0.843 -9.744 -1.538 1.00 0.00 C ATOM 226 CG GLN A 14 -0.509 -9.113 -1.881 1.00 0.00 C ATOM 227 CD GLN A 14 -0.724 -8.796 -3.359 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.307 -8.363 -4.045 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -1.855 -8.857 -3.854 1.00 0.00 N flip ATOM 0 H GLN A 14 1.286 -7.846 -0.040 1.00 0.00 H new ATOM 0 HA GLN A 14 0.146 -10.393 0.378 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.644 -9.122 -1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.921 -10.717 -2.024 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.300 -9.787 -1.552 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.617 -8.191 -1.309 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.638 -9.198 -3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.005 -8.566 -4.820 1.00 0.00 H new ATOM 238 N ARG A 15 3.410 -10.330 0.341 1.00 0.00 N ATOM 239 CA ARG A 15 4.571 -11.141 0.672 1.00 0.00 C ATOM 240 C ARG A 15 4.528 -11.608 2.130 1.00 0.00 C ATOM 241 O ARG A 15 4.909 -12.736 2.441 1.00 0.00 O ATOM 242 CB ARG A 15 5.877 -10.411 0.348 1.00 0.00 C ATOM 243 CG ARG A 15 6.042 -10.077 -1.120 1.00 0.00 C ATOM 244 CD ARG A 15 5.952 -11.307 -2.003 1.00 0.00 C ATOM 245 NE ARG A 15 6.180 -10.966 -3.402 1.00 0.00 N ATOM 246 CZ ARG A 15 5.846 -11.729 -4.458 1.00 0.00 C ATOM 247 NH1 ARG A 15 5.119 -12.838 -4.288 1.00 0.00 N ATOM 248 NH2 ARG A 15 6.216 -11.359 -5.681 1.00 0.00 N ATOM 0 H ARG A 15 3.618 -9.352 0.138 1.00 0.00 H new ATOM 0 HA ARG A 15 4.538 -12.032 0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.921 -9.489 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.717 -11.029 0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.274 -9.362 -1.416 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.006 -9.591 -1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.687 -12.045 -1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.970 -11.767 -1.893 1.00 0.00 H new ATOM 0 HE ARG A 15 6.631 -10.072 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.814 -13.110 -3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.869 -13.412 -5.093 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.750 -10.500 -5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.965 -11.934 -6.485 1.00 0.00 H new ATOM 262 N ARG A 16 4.025 -10.768 3.013 1.00 0.00 N ATOM 263 CA ARG A 16 3.883 -11.164 4.414 1.00 0.00 C ATOM 264 C ARG A 16 2.816 -12.214 4.559 1.00 0.00 C ATOM 265 O ARG A 16 2.999 -13.209 5.270 1.00 0.00 O ATOM 266 CB ARG A 16 3.585 -9.978 5.310 1.00 0.00 C ATOM 267 CG ARG A 16 4.735 -9.018 5.445 1.00 0.00 C ATOM 268 CD ARG A 16 4.348 -7.814 6.274 1.00 0.00 C ATOM 269 NE ARG A 16 3.913 -8.165 7.639 1.00 0.00 N ATOM 270 CZ ARG A 16 2.978 -7.477 8.330 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.249 -6.544 7.719 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.742 -7.751 9.609 1.00 0.00 N ATOM 0 H ARG A 16 3.711 -9.822 2.798 1.00 0.00 H new ATOM 0 HA ARG A 16 4.837 -11.583 4.733 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.721 -9.443 4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.309 -10.342 6.300 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.582 -9.524 5.908 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.059 -8.693 4.456 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.198 -7.134 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.544 -7.277 5.770 1.00 0.00 H new ATOM 0 HE ARG A 16 4.343 -8.974 8.087 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.397 -6.349 6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.543 -6.025 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.269 -8.487 10.079 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.034 -7.225 10.121 1.00 0.00 H new ATOM 286 N CYS A 17 1.729 -12.014 3.850 1.00 0.00 N ATOM 287 CA CYS A 17 0.625 -12.958 3.847 1.00 0.00 C ATOM 288 C CYS A 17 1.067 -14.346 3.417 1.00 0.00 C ATOM 289 O CYS A 17 0.671 -15.322 4.008 1.00 0.00 O ATOM 290 CB CYS A 17 -0.525 -12.482 2.957 1.00 0.00 C ATOM 291 SG CYS A 17 -1.425 -11.027 3.577 1.00 0.00 S ATOM 0 H CYS A 17 1.581 -11.196 3.259 1.00 0.00 H new ATOM 0 HA CYS A 17 0.268 -13.014 4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.128 -12.251 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.232 -13.302 2.833 1.00 0.00 H new ATOM 296 N GLN A 18 1.928 -14.431 2.424 1.00 0.00 N ATOM 297 CA GLN A 18 2.348 -15.739 1.911 1.00 0.00 C ATOM 298 C GLN A 18 3.416 -16.379 2.782 1.00 0.00 C ATOM 299 O GLN A 18 3.709 -17.572 2.649 1.00 0.00 O ATOM 300 CB GLN A 18 2.779 -15.663 0.445 1.00 0.00 C ATOM 301 CG GLN A 18 3.912 -14.719 0.202 1.00 0.00 C ATOM 302 CD GLN A 18 4.327 -14.645 -1.242 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.806 -13.833 -2.014 1.00 0.00 O ATOM 304 NE2 GLN A 18 5.285 -15.438 -1.611 1.00 0.00 N ATOM 0 H GLN A 18 2.351 -13.630 1.956 1.00 0.00 H new ATOM 0 HA GLN A 18 1.475 -16.390 1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.068 -16.658 0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.926 -15.357 -0.160 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.625 -13.724 0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.767 -15.027 0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.689 -16.095 -0.943 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.634 -15.405 -2.569 1.00 0.00 H new ATOM 313 N SER A 19 3.982 -15.600 3.667 1.00 0.00 N ATOM 314 CA SER A 19 4.968 -16.101 4.582 1.00 0.00 C ATOM 315 C SER A 19 4.281 -16.622 5.862 1.00 0.00 C ATOM 316 O SER A 19 4.543 -17.737 6.315 1.00 0.00 O ATOM 317 CB SER A 19 5.972 -14.990 4.912 1.00 0.00 C ATOM 318 OG SER A 19 6.553 -14.460 3.719 1.00 0.00 O ATOM 0 H SER A 19 3.773 -14.607 3.772 1.00 0.00 H new ATOM 0 HA SER A 19 5.506 -16.931 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.472 -14.194 5.463 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.756 -15.383 5.560 1.00 0.00 H new ATOM 0 HG SER A 19 5.970 -13.763 3.353 1.00 0.00 H new ATOM 324 N GLU A 20 3.370 -15.827 6.402 1.00 0.00 N ATOM 325 CA GLU A 20 2.699 -16.159 7.652 1.00 0.00 C ATOM 326 C GLU A 20 1.441 -17.002 7.451 1.00 0.00 C ATOM 327 O GLU A 20 1.017 -17.722 8.349 1.00 0.00 O ATOM 328 CB GLU A 20 2.325 -14.882 8.386 1.00 0.00 C ATOM 329 CG GLU A 20 3.503 -13.978 8.654 1.00 0.00 C ATOM 330 CD GLU A 20 3.133 -12.792 9.494 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.053 -11.662 8.962 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.925 -12.950 10.715 1.00 0.00 O ATOM 0 H GLU A 20 3.076 -14.941 5.991 1.00 0.00 H new ATOM 0 HA GLU A 20 3.401 -16.754 8.236 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.585 -14.338 7.799 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.853 -15.141 9.333 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.286 -14.546 9.156 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.917 -13.634 7.706 1.00 0.00 H new ATOM 339 N GLN A 21 0.838 -16.908 6.301 1.00 0.00 N ATOM 340 CA GLN A 21 -0.405 -17.606 6.038 1.00 0.00 C ATOM 341 C GLN A 21 -0.228 -18.586 4.898 1.00 0.00 C ATOM 342 O GLN A 21 0.732 -18.489 4.122 1.00 0.00 O ATOM 343 CB GLN A 21 -1.515 -16.596 5.711 1.00 0.00 C ATOM 344 CG GLN A 21 -1.822 -15.618 6.836 1.00 0.00 C ATOM 345 CD GLN A 21 -2.544 -16.261 7.987 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.765 -16.275 8.022 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.828 -16.817 8.909 1.00 0.00 N ATOM 0 H GLN A 21 1.184 -16.352 5.519 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.691 -18.165 6.929 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.227 -16.032 4.823 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.425 -17.142 5.461 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.890 -15.181 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.427 -14.800 6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.810 -16.788 8.851 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.281 -17.284 9.694 1.00 0.00 H new ATOM 356 N GLN A 22 -1.127 -19.525 4.812 1.00 0.00 N ATOM 357 CA GLN A 22 -1.130 -20.536 3.776 1.00 0.00 C ATOM 358 C GLN A 22 -2.555 -20.963 3.525 1.00 0.00 C ATOM 359 O GLN A 22 -3.457 -20.528 4.248 1.00 0.00 O ATOM 360 CB GLN A 22 -0.277 -21.735 4.193 1.00 0.00 C ATOM 361 CG GLN A 22 -0.680 -22.339 5.527 1.00 0.00 C ATOM 362 CD GLN A 22 0.230 -23.449 5.981 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.812 -24.175 5.170 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.372 -23.586 7.271 1.00 0.00 N ATOM 0 H GLN A 22 -1.899 -19.617 5.472 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.702 -20.126 2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.344 -22.503 3.422 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.767 -21.426 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.690 -21.555 6.284 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.698 -22.722 5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.127 -22.965 7.908 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.982 -24.314 7.642 1.00 0.00 H new ATOM 373 N GLY A 23 -2.753 -21.760 2.500 1.00 0.00 N ATOM 374 CA GLY A 23 -4.061 -22.283 2.158 1.00 0.00 C ATOM 375 C GLY A 23 -5.084 -21.196 1.918 1.00 0.00 C ATOM 376 O GLY A 23 -4.817 -20.212 1.188 1.00 0.00 O ATOM 0 H GLY A 23 -2.008 -22.067 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.978 -22.900 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.409 -22.932 2.962 1.00 0.00 H new ATOM 380 N GLN A 24 -6.227 -21.326 2.555 1.00 0.00 N ATOM 381 CA GLN A 24 -7.295 -20.369 2.402 1.00 0.00 C ATOM 382 C GLN A 24 -6.952 -19.100 3.152 1.00 0.00 C ATOM 383 O GLN A 24 -7.330 -18.012 2.742 1.00 0.00 O ATOM 384 CB GLN A 24 -8.622 -20.934 2.912 1.00 0.00 C ATOM 385 CG GLN A 24 -9.819 -20.029 2.626 1.00 0.00 C ATOM 386 CD GLN A 24 -10.036 -19.824 1.135 1.00 0.00 C ATOM 387 OE1 GLN A 24 -9.738 -20.705 0.319 1.00 0.00 O ATOM 388 NE2 GLN A 24 -10.527 -18.671 0.758 1.00 0.00 N ATOM 0 H GLN A 24 -6.440 -22.095 3.190 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.408 -20.148 1.341 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.794 -21.907 2.452 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.549 -21.098 3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.716 -20.465 3.066 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.665 -19.063 3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.763 -17.965 1.455 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.674 -18.479 -0.233 1.00 0.00 H new ATOM 397 N ARG A 25 -6.187 -19.242 4.221 1.00 0.00 N ATOM 398 CA ARG A 25 -5.799 -18.108 5.046 1.00 0.00 C ATOM 399 C ARG A 25 -4.960 -17.135 4.219 1.00 0.00 C ATOM 400 O ARG A 25 -5.129 -15.922 4.311 1.00 0.00 O ATOM 401 CB ARG A 25 -5.015 -18.580 6.253 1.00 0.00 C ATOM 402 CG ARG A 25 -5.695 -19.676 7.054 1.00 0.00 C ATOM 403 CD ARG A 25 -7.019 -19.256 7.663 1.00 0.00 C ATOM 404 NE ARG A 25 -7.588 -20.351 8.466 1.00 0.00 N ATOM 405 CZ ARG A 25 -8.859 -20.433 8.898 1.00 0.00 C ATOM 406 NH1 ARG A 25 -9.742 -19.492 8.571 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.241 -21.460 9.653 1.00 0.00 N ATOM 0 H ARG A 25 -5.819 -20.138 4.541 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.697 -17.598 5.395 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.042 -18.941 5.920 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.832 -17.728 6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.860 -20.537 6.407 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.025 -20.000 7.851 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.875 -18.375 8.289 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.716 -18.976 6.874 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.962 -21.116 8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.456 -18.704 7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.705 -19.559 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.570 -22.186 9.904 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.205 -21.522 9.980 1.00 0.00 H new ATOM 421 N LEU A 26 -4.069 -17.678 3.383 1.00 0.00 N ATOM 422 CA LEU A 26 -3.291 -16.851 2.472 1.00 0.00 C ATOM 423 C LEU A 26 -4.198 -16.183 1.476 1.00 0.00 C ATOM 424 O LEU A 26 -4.100 -14.978 1.273 1.00 0.00 O ATOM 425 CB LEU A 26 -2.171 -17.644 1.767 1.00 0.00 C ATOM 426 CG LEU A 26 -1.465 -16.963 0.562 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.969 -15.575 0.916 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.301 -17.809 0.077 1.00 0.00 C ATOM 0 H LEU A 26 -3.874 -18.677 3.323 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.795 -16.083 3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.411 -17.887 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.592 -18.588 1.421 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.203 -16.871 -0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.481 -15.131 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.812 -14.953 1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.257 -15.642 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.181 -17.315 -0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.420 -17.933 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.667 -18.787 -0.235 1.00 0.00 H new ATOM 440 N GLN A 27 -5.106 -16.954 0.907 1.00 0.00 N ATOM 441 CA GLN A 27 -6.060 -16.432 -0.060 1.00 0.00 C ATOM 442 C GLN A 27 -6.869 -15.270 0.524 1.00 0.00 C ATOM 443 O GLN A 27 -7.029 -14.242 -0.122 1.00 0.00 O ATOM 444 CB GLN A 27 -6.957 -17.548 -0.589 1.00 0.00 C ATOM 445 CG GLN A 27 -6.196 -18.566 -1.423 1.00 0.00 C ATOM 446 CD GLN A 27 -7.056 -19.712 -1.896 1.00 0.00 C ATOM 447 OE1 GLN A 27 -7.680 -19.642 -2.955 1.00 0.00 O ATOM 448 NE2 GLN A 27 -7.062 -20.781 -1.153 1.00 0.00 N ATOM 0 H GLN A 27 -5.205 -17.951 1.098 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.503 -16.031 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.433 -18.055 0.250 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.754 -17.113 -1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.762 -18.065 -2.288 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.368 -18.961 -0.835 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.532 -20.800 -0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.597 -21.600 -1.442 1.00 0.00 H new ATOM 457 N GLU A 28 -7.333 -15.420 1.749 1.00 0.00 N ATOM 458 CA GLU A 28 -8.057 -14.364 2.431 1.00 0.00 C ATOM 459 C GLU A 28 -7.169 -13.160 2.748 1.00 0.00 C ATOM 460 O GLU A 28 -7.605 -12.008 2.619 1.00 0.00 O ATOM 461 CB GLU A 28 -8.667 -14.897 3.706 1.00 0.00 C ATOM 462 CG GLU A 28 -9.727 -15.940 3.474 1.00 0.00 C ATOM 463 CD GLU A 28 -10.865 -15.408 2.651 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.216 -16.031 1.639 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.408 -14.323 2.984 1.00 0.00 O ATOM 0 H GLU A 28 -7.220 -16.272 2.298 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.842 -14.023 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.878 -15.323 4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.100 -14.068 4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.286 -16.800 2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.106 -16.292 4.433 1.00 0.00 H new ATOM 472 N CYS A 29 -5.941 -13.424 3.152 1.00 0.00 N ATOM 473 CA CYS A 29 -5.007 -12.369 3.514 1.00 0.00 C ATOM 474 C CYS A 29 -4.637 -11.549 2.273 1.00 0.00 C ATOM 475 O CYS A 29 -4.727 -10.316 2.281 1.00 0.00 O ATOM 476 CB CYS A 29 -3.752 -12.967 4.180 1.00 0.00 C ATOM 477 SG CYS A 29 -2.652 -11.759 5.026 1.00 0.00 S ATOM 0 H CYS A 29 -5.563 -14.367 3.239 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.483 -11.704 4.235 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.069 -13.714 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.172 -13.489 3.419 1.00 0.00 H new ATOM 482 N GLN A 30 -4.274 -12.234 1.184 1.00 0.00 N ATOM 483 CA GLN A 30 -3.922 -11.538 -0.055 1.00 0.00 C ATOM 484 C GLN A 30 -5.146 -10.851 -0.667 1.00 0.00 C ATOM 485 O GLN A 30 -5.015 -9.818 -1.332 1.00 0.00 O ATOM 486 CB GLN A 30 -3.242 -12.461 -1.067 1.00 0.00 C ATOM 487 CG GLN A 30 -4.090 -13.636 -1.517 1.00 0.00 C ATOM 488 CD GLN A 30 -3.412 -14.515 -2.543 1.00 0.00 C ATOM 489 OE1 GLN A 30 -2.112 -14.574 -2.511 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -4.065 -15.132 -3.365 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.217 -13.251 1.135 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.196 -10.769 0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.962 -11.875 -1.942 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.319 -12.842 -0.629 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.349 -14.240 -0.648 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.024 -13.260 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.083 -15.064 -3.363 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.594 -15.717 -4.056 1.00 0.00 H new ATOM 499 N GLN A 31 -6.334 -11.420 -0.417 1.00 0.00 N ATOM 500 CA GLN A 31 -7.588 -10.822 -0.851 1.00 0.00 C ATOM 501 C GLN A 31 -7.720 -9.459 -0.204 1.00 0.00 C ATOM 502 O GLN A 31 -8.023 -8.474 -0.879 1.00 0.00 O ATOM 503 CB GLN A 31 -8.777 -11.704 -0.454 1.00 0.00 C ATOM 504 CG GLN A 31 -10.132 -11.212 -0.946 1.00 0.00 C ATOM 505 CD GLN A 31 -10.232 -11.181 -2.455 1.00 0.00 C ATOM 506 OE1 GLN A 31 -9.929 -10.174 -3.102 1.00 0.00 O ATOM 507 NE2 GLN A 31 -10.633 -12.275 -3.033 1.00 0.00 N ATOM 0 H GLN A 31 -6.444 -12.300 0.088 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.587 -10.727 -1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.610 -12.710 -0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.807 -11.781 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.914 -11.858 -0.548 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.314 -10.212 -0.554 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.876 -13.090 -2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.704 -12.318 -4.050 1.00 0.00 H new ATOM 516 N ARG A 32 -7.446 -9.403 1.112 1.00 0.00 N ATOM 517 CA ARG A 32 -7.453 -8.138 1.844 1.00 0.00 C ATOM 518 C ARG A 32 -6.506 -7.169 1.222 1.00 0.00 C ATOM 519 O ARG A 32 -6.885 -6.045 0.927 1.00 0.00 O ATOM 520 CB ARG A 32 -7.061 -8.283 3.303 1.00 0.00 C ATOM 521 CG ARG A 32 -8.094 -8.882 4.209 1.00 0.00 C ATOM 522 CD ARG A 32 -7.691 -8.660 5.658 1.00 0.00 C ATOM 523 NE ARG A 32 -7.590 -7.220 5.991 1.00 0.00 N ATOM 524 CZ ARG A 32 -7.802 -6.693 7.207 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.998 -7.486 8.257 1.00 0.00 N ATOM 526 NH2 ARG A 32 -7.776 -5.373 7.370 1.00 0.00 N ATOM 0 H ARG A 32 -7.219 -10.218 1.682 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.482 -7.782 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.161 -8.896 3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.799 -7.297 3.687 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.067 -8.429 4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.194 -9.949 4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.421 -9.134 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.733 -9.144 5.846 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.340 -6.579 5.238 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.988 -8.499 8.140 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.159 -7.081 9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.595 -4.764 6.572 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.937 -4.970 8.293 1.00 0.00 H new ATOM 540 N CYS A 33 -5.276 -7.621 1.003 1.00 0.00 N ATOM 541 CA CYS A 33 -4.251 -6.799 0.394 1.00 0.00 C ATOM 542 C CYS A 33 -4.751 -6.206 -0.917 1.00 0.00 C ATOM 543 O CYS A 33 -4.620 -5.013 -1.136 1.00 0.00 O ATOM 544 CB CYS A 33 -2.970 -7.597 0.174 1.00 0.00 C ATOM 545 SG CYS A 33 -2.269 -8.330 1.686 1.00 0.00 S ATOM 0 H CYS A 33 -4.968 -8.563 1.243 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.022 -5.980 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.172 -8.394 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.223 -6.944 -0.278 1.00 0.00 H new ATOM 550 N GLN A 34 -5.375 -7.040 -1.755 1.00 0.00 N ATOM 551 CA GLN A 34 -5.964 -6.588 -3.011 1.00 0.00 C ATOM 552 C GLN A 34 -7.055 -5.539 -2.789 1.00 0.00 C ATOM 553 O GLN A 34 -7.042 -4.489 -3.415 1.00 0.00 O ATOM 554 CB GLN A 34 -6.546 -7.765 -3.802 1.00 0.00 C ATOM 555 CG GLN A 34 -5.536 -8.601 -4.576 1.00 0.00 C ATOM 556 CD GLN A 34 -4.878 -7.802 -5.683 1.00 0.00 C ATOM 557 OE1 GLN A 34 -3.714 -7.273 -5.429 1.00 0.00 O flip ATOM 558 NE2 GLN A 34 -5.401 -7.722 -6.791 1.00 0.00 N flip ATOM 0 H GLN A 34 -5.483 -8.039 -1.580 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.158 -6.130 -3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.077 -8.418 -3.109 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.284 -7.378 -4.504 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.773 -8.974 -3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.035 -9.471 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.313 -8.147 -6.956 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.923 -7.230 -7.546 1.00 0.00 H new ATOM 567 N GLN A 35 -7.985 -5.824 -1.894 1.00 0.00 N ATOM 568 CA GLN A 35 -9.122 -4.927 -1.647 1.00 0.00 C ATOM 569 C GLN A 35 -8.660 -3.598 -1.065 1.00 0.00 C ATOM 570 O GLN A 35 -8.962 -2.532 -1.592 1.00 0.00 O ATOM 571 CB GLN A 35 -10.145 -5.567 -0.694 1.00 0.00 C ATOM 572 CG GLN A 35 -10.729 -6.897 -1.156 1.00 0.00 C ATOM 573 CD GLN A 35 -11.260 -6.847 -2.567 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.411 -6.494 -2.799 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.449 -7.244 -3.510 1.00 0.00 N ATOM 0 H GLN A 35 -7.983 -6.668 -1.321 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.598 -4.749 -2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.669 -5.716 0.275 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.964 -4.864 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.961 -7.668 -1.089 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.533 -7.189 -0.481 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.498 -7.530 -3.278 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.766 -7.268 -4.479 1.00 0.00 H new ATOM 584 N GLU A 36 -7.886 -3.689 -0.019 1.00 0.00 N ATOM 585 CA GLU A 36 -7.405 -2.548 0.722 1.00 0.00 C ATOM 586 C GLU A 36 -6.487 -1.664 -0.105 1.00 0.00 C ATOM 587 O GLU A 36 -6.547 -0.436 -0.017 1.00 0.00 O ATOM 588 CB GLU A 36 -6.763 -3.030 1.998 1.00 0.00 C ATOM 589 CG GLU A 36 -7.798 -3.634 2.952 1.00 0.00 C ATOM 590 CD GLU A 36 -7.229 -4.214 4.220 1.00 0.00 C ATOM 591 OE1 GLU A 36 -6.643 -5.288 4.185 1.00 0.00 O ATOM 592 OE2 GLU A 36 -7.422 -3.617 5.301 1.00 0.00 O ATOM 0 H GLU A 36 -7.562 -4.581 0.354 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.249 -1.908 0.978 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.002 -3.775 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.256 -2.199 2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.522 -2.863 3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.344 -4.416 2.425 1.00 0.00 H new ATOM 599 N TYR A 37 -5.646 -2.281 -0.891 1.00 0.00 N ATOM 600 CA TYR A 37 -4.816 -1.561 -1.860 1.00 0.00 C ATOM 601 C TYR A 37 -5.674 -0.746 -2.825 1.00 0.00 C ATOM 602 O TYR A 37 -5.345 0.367 -3.135 1.00 0.00 O ATOM 603 CB TYR A 37 -3.898 -2.511 -2.645 1.00 0.00 C ATOM 604 CG TYR A 37 -3.235 -1.868 -3.846 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.214 -0.945 -3.698 1.00 0.00 C ATOM 606 CD2 TYR A 37 -3.661 -2.170 -5.134 1.00 0.00 C ATOM 607 CE1 TYR A 37 -1.640 -0.341 -4.794 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.086 -1.577 -6.231 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.079 -0.661 -6.056 1.00 0.00 C ATOM 610 OH TYR A 37 -1.517 -0.057 -7.151 1.00 0.00 O ATOM 0 H TYR A 37 -5.506 -3.291 -0.890 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.186 -0.878 -1.289 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.126 -2.891 -1.976 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.480 -3.370 -2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.862 -0.695 -2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.459 -2.884 -5.275 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.848 0.381 -4.662 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.424 -1.830 -7.225 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.942 -0.397 -7.966 1.00 0.00 H new