USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 461 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 41 THR OG1 : rot 180:sc= -0.252 USER MOD Set 1.2: A 44 GLN : amide:sc= -0.426 K(o=-0.68,f=-4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.544 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.2 X(o=-2.2,f=-2.1!) USER MOD Single : A 13 THR OG1 : rot -38:sc= 0.613 USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.462) USER MOD Single : A 21 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=0) USER MOD Single : A 23 ASN : amide:sc= 1.11 K(o=1.1,f=-0.042) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0705 X(o=-0.071,f=-0.056) USER MOD Single : A 39 CYS SG : rot 180:sc= -0.0145 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -1.06 K(o=-1.1,f=-2.9!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.634 -2.902 11.386 1.00 0.85 N ATOM 153 CA TYR A 8 -4.256 -2.964 10.071 1.00 0.88 C ATOM 154 C TYR A 8 -5.417 -3.949 10.109 1.00 0.83 C ATOM 155 O TYR A 8 -5.431 -4.842 10.955 1.00 0.92 O ATOM 156 CB TYR A 8 -3.236 -3.416 9.009 1.00 0.94 C ATOM 157 CG TYR A 8 -1.871 -2.761 9.119 1.00 1.20 C ATOM 158 CD1 TYR A 8 -1.715 -1.387 8.850 1.00 1.67 C ATOM 159 CD2 TYR A 8 -0.814 -3.471 9.719 1.00 2.55 C ATOM 160 CE1 TYR A 8 -0.554 -0.713 9.259 1.00 1.63 C ATOM 161 CE2 TYR A 8 0.351 -2.797 10.124 1.00 2.79 C ATOM 162 CZ TYR A 8 0.460 -1.410 9.931 1.00 1.61 C ATOM 163 OH TYR A 8 1.555 -0.737 10.390 1.00 1.84 O ATOM 0 HA TYR A 8 -4.618 -1.970 9.807 1.00 0.88 H new ATOM 0 HB2 TYR A 8 -3.112 -4.497 9.081 1.00 0.94 H new ATOM 0 HB3 TYR A 8 -3.645 -3.207 8.020 1.00 0.94 H new ATOM 0 HD1 TYR A 8 -2.492 -0.850 8.327 1.00 1.67 H new ATOM 0 HD2 TYR A 8 -0.898 -4.537 9.869 1.00 2.55 H new ATOM 0 HE1 TYR A 8 -0.442 0.342 9.056 1.00 1.63 H new ATOM 0 HE2 TYR A 8 1.161 -3.345 10.583 1.00 2.79 H new ATOM 0 HH TYR A 8 2.163 -1.365 10.833 1.00 1.84 H new ATOM 173 N THR A 9 -6.365 -3.819 9.176 1.00 0.93 N ATOM 174 CA THR A 9 -7.328 -4.879 8.921 1.00 0.95 C ATOM 175 C THR A 9 -6.729 -5.819 7.876 1.00 0.83 C ATOM 176 O THR A 9 -5.948 -5.411 7.011 1.00 0.78 O ATOM 177 CB THR A 9 -8.696 -4.320 8.491 1.00 1.12 C ATOM 178 OG1 THR A 9 -8.651 -3.768 7.194 1.00 1.18 O ATOM 179 CG2 THR A 9 -9.208 -3.264 9.475 1.00 1.44 C ATOM 0 H THR A 9 -6.481 -2.992 8.590 1.00 0.93 H new ATOM 0 HA THR A 9 -7.520 -5.434 9.839 1.00 0.95 H new ATOM 0 HB THR A 9 -9.386 -5.164 8.488 1.00 1.12 H new ATOM 0 HG1 THR A 9 -9.537 -3.425 6.954 1.00 1.18 H new ATOM 0 HG21 THR A 9 -10.176 -2.892 9.139 1.00 1.44 H new ATOM 0 HG22 THR A 9 -9.314 -3.709 10.464 1.00 1.44 H new ATOM 0 HG23 THR A 9 -8.499 -2.438 9.523 1.00 1.44 H new ATOM 187 N ARG A 10 -7.114 -7.094 7.935 1.00 0.83 N ATOM 188 CA ARG A 10 -6.787 -8.039 6.889 1.00 0.75 C ATOM 189 C ARG A 10 -7.226 -7.486 5.531 1.00 0.68 C ATOM 190 O ARG A 10 -6.446 -7.492 4.582 1.00 0.67 O ATOM 191 CB ARG A 10 -7.453 -9.374 7.233 1.00 0.83 C ATOM 192 CG ARG A 10 -7.315 -10.413 6.123 1.00 0.96 C ATOM 193 CD ARG A 10 -8.574 -10.494 5.253 1.00 2.40 C ATOM 194 NE ARG A 10 -8.934 -11.904 5.075 1.00 2.78 N ATOM 195 CZ ARG A 10 -10.163 -12.438 4.966 1.00 4.42 C ATOM 196 NH1 ARG A 10 -11.256 -11.686 5.146 1.00 5.60 N ATOM 197 NH2 ARG A 10 -10.294 -13.738 4.683 1.00 5.39 N ATOM 0 H ARG A 10 -7.655 -7.489 8.704 1.00 0.83 H new ATOM 0 HA ARG A 10 -5.711 -8.201 6.821 1.00 0.75 H new ATOM 0 HB2 ARG A 10 -7.013 -9.768 8.149 1.00 0.83 H new ATOM 0 HB3 ARG A 10 -8.511 -9.205 7.435 1.00 0.83 H new ATOM 0 HG2 ARG A 10 -6.458 -10.164 5.498 1.00 0.96 H new ATOM 0 HG3 ARG A 10 -7.115 -11.390 6.563 1.00 0.96 H new ATOM 0 HD2 ARG A 10 -9.394 -9.951 5.724 1.00 2.40 H new ATOM 0 HD3 ARG A 10 -8.395 -10.025 4.286 1.00 2.40 H new ATOM 0 HE ARG A 10 -8.155 -12.561 5.028 1.00 2.78 H new ATOM 0 HH11 ARG A 10 -11.162 -10.695 5.369 1.00 5.60 H new ATOM 0 HH12 ARG A 10 -12.182 -12.104 5.060 1.00 5.60 H new ATOM 0 HH21 ARG A 10 -9.465 -14.317 4.551 1.00 5.39 H new ATOM 0 HH22 ARG A 10 -11.223 -14.150 4.599 1.00 5.39 H new ATOM 211 N TYR A 11 -8.468 -6.993 5.440 1.00 0.69 N ATOM 212 CA TYR A 11 -8.997 -6.519 4.166 1.00 0.68 C ATOM 213 C TYR A 11 -8.155 -5.359 3.632 1.00 0.67 C ATOM 214 O TYR A 11 -7.787 -5.356 2.457 1.00 0.68 O ATOM 215 CB TYR A 11 -10.486 -6.160 4.254 1.00 0.79 C ATOM 216 CG TYR A 11 -11.134 -5.746 2.936 1.00 0.90 C ATOM 217 CD1 TYR A 11 -10.650 -6.216 1.694 1.00 2.15 C ATOM 218 CD2 TYR A 11 -12.256 -4.895 2.955 1.00 1.71 C ATOM 219 CE1 TYR A 11 -11.226 -5.775 0.494 1.00 2.21 C ATOM 220 CE2 TYR A 11 -12.860 -4.491 1.750 1.00 1.83 C ATOM 221 CZ TYR A 11 -12.329 -4.914 0.521 1.00 1.26 C ATOM 222 OH TYR A 11 -12.937 -4.564 -0.649 1.00 1.55 O ATOM 0 H TYR A 11 -9.114 -6.915 6.226 1.00 0.69 H new ATOM 0 HA TYR A 11 -8.926 -7.339 3.451 1.00 0.68 H new ATOM 0 HB2 TYR A 11 -11.027 -7.018 4.653 1.00 0.79 H new ATOM 0 HB3 TYR A 11 -10.606 -5.347 4.970 1.00 0.79 H new ATOM 0 HD1 TYR A 11 -9.831 -6.920 1.669 1.00 2.15 H new ATOM 0 HD2 TYR A 11 -12.654 -4.551 3.898 1.00 1.71 H new ATOM 0 HE1 TYR A 11 -10.818 -6.100 -0.452 1.00 2.21 H new ATOM 0 HE2 TYR A 11 -13.733 -3.855 1.771 1.00 1.83 H new ATOM 0 HH TYR A 11 -13.687 -3.962 -0.461 1.00 1.55 H new ATOM 232 N GLN A 12 -7.814 -4.404 4.502 1.00 0.71 N ATOM 233 CA GLN A 12 -6.911 -3.325 4.145 1.00 0.77 C ATOM 234 C GLN A 12 -5.652 -3.904 3.488 1.00 0.66 C ATOM 235 O GLN A 12 -5.299 -3.526 2.367 1.00 0.71 O ATOM 236 CB GLN A 12 -6.582 -2.511 5.402 1.00 0.92 C ATOM 237 CG GLN A 12 -5.580 -1.382 5.171 1.00 1.32 C ATOM 238 CD GLN A 12 -4.639 -1.279 6.352 1.00 2.43 C ATOM 239 OE1 GLN A 12 -3.443 -1.509 6.220 1.00 3.93 O ATOM 240 NE2 GLN A 12 -5.190 -0.951 7.518 1.00 2.21 N ATOM 0 H GLN A 12 -8.156 -4.363 5.462 1.00 0.71 H new ATOM 0 HA GLN A 12 -7.380 -2.656 3.423 1.00 0.77 H new ATOM 0 HB2 GLN A 12 -7.505 -2.088 5.799 1.00 0.92 H new ATOM 0 HB3 GLN A 12 -6.186 -3.183 6.163 1.00 0.92 H new ATOM 0 HG2 GLN A 12 -5.013 -1.568 4.259 1.00 1.32 H new ATOM 0 HG3 GLN A 12 -6.108 -0.438 5.032 1.00 1.32 H new ATOM 0 HE21 GLN A 12 -6.192 -0.769 7.575 1.00 2.21 H new ATOM 0 HE22 GLN A 12 -4.610 -0.882 8.354 1.00 2.21 H new ATOM 249 N THR A 13 -4.981 -4.828 4.186 1.00 0.56 N ATOM 250 CA THR A 13 -3.743 -5.390 3.662 1.00 0.50 C ATOM 251 C THR A 13 -4.009 -6.133 2.348 1.00 0.55 C ATOM 252 O THR A 13 -3.131 -6.128 1.499 1.00 0.59 O ATOM 253 CB THR A 13 -3.005 -6.232 4.727 1.00 0.50 C ATOM 254 OG1 THR A 13 -1.880 -5.510 5.194 1.00 0.53 O ATOM 255 CG2 THR A 13 -2.459 -7.565 4.216 1.00 0.56 C ATOM 0 H THR A 13 -5.270 -5.192 5.094 1.00 0.56 H new ATOM 0 HA THR A 13 -3.056 -4.579 3.421 1.00 0.50 H new ATOM 0 HB THR A 13 -3.751 -6.434 5.495 1.00 0.50 H new ATOM 0 HG1 THR A 13 -1.467 -5.029 4.447 1.00 0.53 H new ATOM 0 HG21 THR A 13 -1.957 -8.089 5.030 1.00 0.56 H new ATOM 0 HG22 THR A 13 -3.281 -8.176 3.844 1.00 0.56 H new ATOM 0 HG23 THR A 13 -1.749 -7.382 3.410 1.00 0.56 H new ATOM 263 N LEU A 14 -5.183 -6.743 2.123 1.00 0.65 N ATOM 264 CA LEU A 14 -5.454 -7.351 0.816 1.00 0.80 C ATOM 265 C LEU A 14 -5.354 -6.323 -0.312 1.00 0.80 C ATOM 266 O LEU A 14 -4.795 -6.623 -1.365 1.00 0.81 O ATOM 267 CB LEU A 14 -6.831 -8.024 0.709 1.00 1.08 C ATOM 268 CG LEU A 14 -7.134 -9.139 1.715 1.00 1.29 C ATOM 269 CD1 LEU A 14 -8.357 -9.926 1.232 1.00 2.09 C ATOM 270 CD2 LEU A 14 -5.956 -10.097 1.921 1.00 2.38 C ATOM 0 H LEU A 14 -5.936 -6.827 2.806 1.00 0.65 H new ATOM 0 HA LEU A 14 -4.688 -8.120 0.717 1.00 0.80 H new ATOM 0 HB2 LEU A 14 -7.595 -7.254 0.815 1.00 1.08 H new ATOM 0 HB3 LEU A 14 -6.931 -8.436 -0.295 1.00 1.08 H new ATOM 0 HG LEU A 14 -7.328 -8.666 2.678 1.00 1.29 H new ATOM 0 HD11 LEU A 14 -8.581 -10.722 1.942 1.00 2.09 H new ATOM 0 HD12 LEU A 14 -9.214 -9.256 1.156 1.00 2.09 H new ATOM 0 HD13 LEU A 14 -8.148 -10.360 0.254 1.00 2.09 H new ATOM 0 HD21 LEU A 14 -6.233 -10.864 2.644 1.00 2.38 H new ATOM 0 HD22 LEU A 14 -5.700 -10.569 0.972 1.00 2.38 H new ATOM 0 HD23 LEU A 14 -5.096 -9.541 2.293 1.00 2.38 H new ATOM 282 N GLU A 15 -5.941 -5.140 -0.125 1.00 0.82 N ATOM 283 CA GLU A 15 -6.016 -4.147 -1.193 1.00 0.84 C ATOM 284 C GLU A 15 -4.648 -3.509 -1.436 1.00 0.81 C ATOM 285 O GLU A 15 -4.170 -3.439 -2.568 1.00 0.85 O ATOM 286 CB GLU A 15 -7.114 -3.143 -0.873 1.00 0.90 C ATOM 287 CG GLU A 15 -7.501 -2.299 -2.097 1.00 2.13 C ATOM 288 CD GLU A 15 -8.058 -3.161 -3.225 1.00 2.73 C ATOM 289 OE1 GLU A 15 -8.846 -4.081 -2.908 1.00 2.66 O ATOM 290 OE2 GLU A 15 -7.642 -2.934 -4.378 1.00 4.15 O ATOM 0 H GLU A 15 -6.370 -4.848 0.754 1.00 0.82 H new ATOM 0 HA GLU A 15 -6.286 -4.625 -2.135 1.00 0.84 H new ATOM 0 HB2 GLU A 15 -7.993 -3.673 -0.506 1.00 0.90 H new ATOM 0 HB3 GLU A 15 -6.780 -2.485 -0.071 1.00 0.90 H new ATOM 0 HG2 GLU A 15 -8.244 -1.556 -1.806 1.00 2.13 H new ATOM 0 HG3 GLU A 15 -6.627 -1.754 -2.454 1.00 2.13 H new ATOM 297 N LEU A 16 -3.933 -3.258 -0.341 1.00 0.72 N ATOM 298 CA LEU A 16 -2.505 -3.008 -0.385 1.00 0.66 C ATOM 299 C LEU A 16 -1.711 -4.118 -1.090 1.00 0.60 C ATOM 300 O LEU A 16 -0.897 -3.804 -1.958 1.00 0.65 O ATOM 301 CB LEU A 16 -2.003 -2.791 1.036 1.00 0.58 C ATOM 302 CG LEU A 16 -1.984 -1.364 1.563 1.00 0.54 C ATOM 303 CD1 LEU A 16 -2.961 -0.406 0.908 1.00 0.73 C ATOM 304 CD2 LEU A 16 -2.100 -1.382 3.079 1.00 0.46 C ATOM 0 H LEU A 16 -4.332 -3.224 0.597 1.00 0.72 H new ATOM 0 HA LEU A 16 -2.341 -2.113 -0.985 1.00 0.66 H new ATOM 0 HB2 LEU A 16 -2.621 -3.389 1.706 1.00 0.58 H new ATOM 0 HB3 LEU A 16 -0.989 -3.187 1.099 1.00 0.58 H new ATOM 0 HG LEU A 16 -1.020 -0.945 1.275 1.00 0.54 H new ATOM 0 HD11 LEU A 16 -2.862 0.581 1.360 1.00 0.73 H new ATOM 0 HD12 LEU A 16 -2.746 -0.340 -0.158 1.00 0.73 H new ATOM 0 HD13 LEU A 16 -3.979 -0.770 1.051 1.00 0.73 H new ATOM 0 HD21 LEU A 16 -2.086 -0.360 3.457 1.00 0.46 H new ATOM 0 HD22 LEU A 16 -3.035 -1.863 3.367 1.00 0.46 H new ATOM 0 HD23 LEU A 16 -1.262 -1.936 3.501 1.00 0.46 H new ATOM 316 N GLU A 17 -1.934 -5.399 -0.809 1.00 0.56 N ATOM 317 CA GLU A 17 -1.187 -6.459 -1.458 1.00 0.58 C ATOM 318 C GLU A 17 -1.508 -6.557 -2.950 1.00 0.76 C ATOM 319 O GLU A 17 -0.571 -6.688 -3.745 1.00 0.83 O ATOM 320 CB GLU A 17 -1.358 -7.787 -0.718 1.00 0.65 C ATOM 321 CG GLU A 17 -0.509 -7.951 0.544 1.00 0.80 C ATOM 322 CD GLU A 17 0.421 -9.152 0.482 1.00 1.25 C ATOM 323 OE1 GLU A 17 -0.096 -10.286 0.539 1.00 1.79 O ATOM 324 OE2 GLU A 17 1.635 -8.890 0.315 1.00 2.59 O ATOM 0 H GLU A 17 -2.628 -5.723 -0.135 1.00 0.56 H new ATOM 0 HA GLU A 17 -0.129 -6.205 -1.402 1.00 0.58 H new ATOM 0 HB2 GLU A 17 -2.408 -7.899 -0.446 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -1.118 -8.599 -1.404 1.00 0.65 H new ATOM 0 HG2 GLU A 17 0.082 -7.048 0.697 1.00 0.80 H new ATOM 0 HG3 GLU A 17 -1.167 -8.052 1.407 1.00 0.80 H new ATOM 331 N LYS A 18 -2.790 -6.507 -3.330 1.00 0.88 N ATOM 332 CA LYS A 18 -3.195 -6.622 -4.727 1.00 1.02 C ATOM 333 C LYS A 18 -2.672 -5.437 -5.539 1.00 1.01 C ATOM 334 O LYS A 18 -2.059 -5.627 -6.591 1.00 1.16 O ATOM 335 CB LYS A 18 -4.705 -6.914 -4.886 1.00 1.16 C ATOM 336 CG LYS A 18 -5.635 -5.693 -4.984 1.00 2.31 C ATOM 337 CD LYS A 18 -7.117 -6.048 -5.209 1.00 2.42 C ATOM 338 CE LYS A 18 -7.843 -6.641 -3.990 1.00 2.84 C ATOM 339 NZ LYS A 18 -7.740 -8.108 -3.909 1.00 3.59 N ATOM 0 H LYS A 18 -3.567 -6.387 -2.680 1.00 0.88 H new ATOM 0 HA LYS A 18 -2.721 -7.505 -5.156 1.00 1.02 H new ATOM 0 HB2 LYS A 18 -4.843 -7.520 -5.782 1.00 1.16 H new ATOM 0 HB3 LYS A 18 -5.026 -7.520 -4.039 1.00 1.16 H new ATOM 0 HG2 LYS A 18 -5.547 -5.109 -4.068 1.00 2.31 H new ATOM 0 HG3 LYS A 18 -5.297 -5.057 -5.802 1.00 2.31 H new ATOM 0 HD2 LYS A 18 -7.645 -5.148 -5.524 1.00 2.42 H new ATOM 0 HD3 LYS A 18 -7.182 -6.760 -6.032 1.00 2.42 H new ATOM 0 HE2 LYS A 18 -7.430 -6.204 -3.081 1.00 2.84 H new ATOM 0 HE3 LYS A 18 -8.895 -6.359 -4.029 1.00 2.84 H new ATOM 0 HZ1 LYS A 18 -8.587 -8.490 -3.443 1.00 3.59 H new ATOM 0 HZ2 LYS A 18 -7.664 -8.504 -4.868 1.00 3.59 H new ATOM 0 HZ3 LYS A 18 -6.896 -8.367 -3.359 1.00 3.59 H new ATOM 353 N GLU A 19 -2.856 -4.219 -5.024 1.00 0.89 N ATOM 354 CA GLU A 19 -2.346 -3.032 -5.695 1.00 0.89 C ATOM 355 C GLU A 19 -0.826 -2.987 -5.694 1.00 0.95 C ATOM 356 O GLU A 19 -0.241 -2.492 -6.647 1.00 1.20 O ATOM 357 CB GLU A 19 -2.950 -1.736 -5.151 1.00 0.93 C ATOM 358 CG GLU A 19 -4.299 -1.454 -5.830 1.00 1.60 C ATOM 359 CD GLU A 19 -4.144 -0.740 -7.172 1.00 2.34 C ATOM 360 OE1 GLU A 19 -3.249 -1.130 -7.953 1.00 3.28 O ATOM 361 OE2 GLU A 19 -4.899 0.232 -7.389 1.00 3.16 O ATOM 0 H GLU A 19 -3.351 -4.034 -4.151 1.00 0.89 H new ATOM 0 HA GLU A 19 -2.669 -3.110 -6.733 1.00 0.89 H new ATOM 0 HB2 GLU A 19 -3.087 -1.815 -4.072 1.00 0.93 H new ATOM 0 HB3 GLU A 19 -2.266 -0.906 -5.326 1.00 0.93 H new ATOM 0 HG2 GLU A 19 -4.828 -2.395 -5.982 1.00 1.60 H new ATOM 0 HG3 GLU A 19 -4.915 -0.845 -5.168 1.00 1.60 H new ATOM 368 N PHE A 20 -0.152 -3.524 -4.676 1.00 0.84 N ATOM 369 CA PHE A 20 1.292 -3.679 -4.794 1.00 0.93 C ATOM 370 C PHE A 20 1.634 -4.574 -5.987 1.00 0.93 C ATOM 371 O PHE A 20 2.535 -4.261 -6.764 1.00 0.96 O ATOM 372 CB PHE A 20 1.886 -4.240 -3.507 1.00 1.05 C ATOM 373 CG PHE A 20 3.401 -4.285 -3.520 1.00 1.26 C ATOM 374 CD1 PHE A 20 4.086 -5.380 -4.085 1.00 1.75 C ATOM 375 CD2 PHE A 20 4.129 -3.260 -2.889 1.00 2.59 C ATOM 376 CE1 PHE A 20 5.469 -5.520 -3.884 1.00 1.85 C ATOM 377 CE2 PHE A 20 5.503 -3.423 -2.651 1.00 2.58 C ATOM 378 CZ PHE A 20 6.165 -4.573 -3.112 1.00 1.39 C ATOM 0 H PHE A 20 -0.562 -3.845 -3.799 1.00 0.84 H new ATOM 0 HA PHE A 20 1.731 -2.696 -4.963 1.00 0.93 H new ATOM 0 HB2 PHE A 20 1.554 -3.632 -2.666 1.00 1.05 H new ATOM 0 HB3 PHE A 20 1.500 -5.246 -3.345 1.00 1.05 H new ATOM 0 HD1 PHE A 20 3.548 -6.110 -4.672 1.00 1.75 H new ATOM 0 HD2 PHE A 20 3.632 -2.350 -2.588 1.00 2.59 H new ATOM 0 HE1 PHE A 20 5.997 -6.354 -4.322 1.00 1.85 H new ATOM 0 HE2 PHE A 20 6.051 -2.664 -2.113 1.00 2.58 H new ATOM 0 HZ PHE A 20 7.207 -4.730 -2.874 1.00 1.39 H new ATOM 388 N HIS A 21 0.933 -5.707 -6.117 1.00 0.93 N ATOM 389 CA HIS A 21 1.185 -6.635 -7.210 1.00 0.99 C ATOM 390 C HIS A 21 0.936 -5.959 -8.566 1.00 1.00 C ATOM 391 O HIS A 21 1.746 -6.095 -9.480 1.00 1.22 O ATOM 392 CB HIS A 21 0.364 -7.926 -7.036 1.00 1.06 C ATOM 393 CG HIS A 21 1.149 -9.183 -7.328 1.00 1.82 C ATOM 394 ND1 HIS A 21 1.226 -10.291 -6.512 1.00 2.61 N ATOM 395 CD2 HIS A 21 1.992 -9.397 -8.389 1.00 2.97 C ATOM 396 CE1 HIS A 21 2.100 -11.147 -7.069 1.00 3.66 C ATOM 397 NE2 HIS A 21 2.596 -10.645 -8.211 1.00 3.89 N ATOM 0 H HIS A 21 0.192 -5.996 -5.479 1.00 0.93 H new ATOM 0 HA HIS A 21 2.236 -6.924 -7.187 1.00 0.99 H new ATOM 0 HB2 HIS A 21 -0.014 -7.972 -6.015 1.00 1.06 H new ATOM 0 HB3 HIS A 21 -0.503 -7.887 -7.695 1.00 1.06 H new ATOM 0 HD2 HIS A 21 2.159 -8.721 -9.215 1.00 2.97 H new ATOM 0 HE1 HIS A 21 2.367 -12.108 -6.654 1.00 3.66 H new ATOM 0 HE2 HIS A 21 3.279 -11.087 -8.827 1.00 3.89 H new ATOM 405 N PHE A 22 -0.179 -5.232 -8.694 1.00 0.80 N ATOM 406 CA PHE A 22 -0.537 -4.517 -9.910 1.00 0.77 C ATOM 407 C PHE A 22 0.425 -3.350 -10.186 1.00 0.79 C ATOM 408 O PHE A 22 1.041 -3.285 -11.248 1.00 1.01 O ATOM 409 CB PHE A 22 -1.990 -4.021 -9.789 1.00 0.76 C ATOM 410 CG PHE A 22 -3.041 -4.889 -10.460 1.00 0.94 C ATOM 411 CD1 PHE A 22 -3.144 -6.257 -10.140 1.00 1.68 C ATOM 412 CD2 PHE A 22 -3.960 -4.315 -11.360 1.00 2.20 C ATOM 413 CE1 PHE A 22 -4.128 -7.053 -10.752 1.00 1.78 C ATOM 414 CE2 PHE A 22 -4.950 -5.109 -11.964 1.00 2.31 C ATOM 415 CZ PHE A 22 -5.030 -6.480 -11.667 1.00 1.31 C ATOM 0 H PHE A 22 -0.862 -5.126 -7.944 1.00 0.80 H new ATOM 0 HA PHE A 22 -0.454 -5.197 -10.757 1.00 0.77 H new ATOM 0 HB2 PHE A 22 -2.238 -3.935 -8.731 1.00 0.76 H new ATOM 0 HB3 PHE A 22 -2.049 -3.019 -10.213 1.00 0.76 H new ATOM 0 HD1 PHE A 22 -2.466 -6.695 -9.423 1.00 1.68 H new ATOM 0 HD2 PHE A 22 -3.904 -3.261 -11.587 1.00 2.20 H new ATOM 0 HE1 PHE A 22 -4.192 -8.106 -10.519 1.00 1.78 H new ATOM 0 HE2 PHE A 22 -5.650 -4.665 -12.657 1.00 2.31 H new ATOM 0 HZ PHE A 22 -5.783 -7.093 -12.140 1.00 1.31 H new ATOM 425 N ASN A 23 0.493 -2.391 -9.260 1.00 0.91 N ATOM 426 CA ASN A 23 1.037 -1.051 -9.461 1.00 1.16 C ATOM 427 C ASN A 23 2.199 -0.805 -8.484 1.00 1.28 C ATOM 428 O ASN A 23 2.021 -0.266 -7.394 1.00 1.52 O ATOM 429 CB ASN A 23 -0.118 -0.035 -9.312 1.00 1.21 C ATOM 430 CG ASN A 23 -0.030 1.110 -10.315 1.00 2.01 C ATOM 431 OD1 ASN A 23 -0.758 1.146 -11.301 1.00 3.09 O ATOM 432 ND2 ASN A 23 0.849 2.079 -10.100 1.00 2.84 N ATOM 0 H ASN A 23 0.155 -2.536 -8.309 1.00 0.91 H new ATOM 0 HA ASN A 23 1.456 -0.936 -10.461 1.00 1.16 H new ATOM 0 HB2 ASN A 23 -1.069 -0.552 -9.440 1.00 1.21 H new ATOM 0 HB3 ASN A 23 -0.110 0.372 -8.301 1.00 1.21 H new ATOM 0 HD21 ASN A 23 0.921 2.857 -10.756 1.00 2.84 H new ATOM 0 HD22 ASN A 23 1.453 2.046 -9.279 1.00 2.84 H new ATOM 439 N ARG A 24 3.415 -1.207 -8.876 1.00 1.21 N ATOM 440 CA ARG A 24 4.578 -1.288 -7.985 1.00 1.18 C ATOM 441 C ARG A 24 5.022 0.074 -7.414 1.00 1.06 C ATOM 442 O ARG A 24 5.718 0.124 -6.393 1.00 1.18 O ATOM 443 CB ARG A 24 5.751 -1.970 -8.724 1.00 1.44 C ATOM 444 CG ARG A 24 6.680 -2.723 -7.754 1.00 1.54 C ATOM 445 CD ARG A 24 8.111 -2.927 -8.294 1.00 2.23 C ATOM 446 NE ARG A 24 8.265 -4.154 -9.083 1.00 2.46 N ATOM 447 CZ ARG A 24 8.571 -5.348 -8.599 1.00 3.31 C ATOM 448 NH1 ARG A 24 8.760 -5.489 -7.281 1.00 3.97 N ATOM 449 NH2 ARG A 24 8.710 -6.338 -9.488 1.00 4.72 N ATOM 0 H ARG A 24 3.621 -1.489 -9.834 1.00 1.21 H new ATOM 0 HA ARG A 24 4.272 -1.885 -7.126 1.00 1.18 H new ATOM 0 HB2 ARG A 24 5.358 -2.667 -9.465 1.00 1.44 H new ATOM 0 HB3 ARG A 24 6.325 -1.218 -9.266 1.00 1.44 H new ATOM 0 HG2 ARG A 24 6.731 -2.173 -6.814 1.00 1.54 H new ATOM 0 HG3 ARG A 24 6.244 -3.697 -7.530 1.00 1.54 H new ATOM 0 HD2 ARG A 24 8.385 -2.071 -8.910 1.00 2.23 H new ATOM 0 HD3 ARG A 24 8.808 -2.952 -7.456 1.00 2.23 H new ATOM 0 HE ARG A 24 8.124 -4.081 -10.091 1.00 2.46 H new ATOM 0 HH11 ARG A 24 8.668 -4.682 -6.663 1.00 3.97 H new ATOM 0 HH12 ARG A 24 8.996 -6.403 -6.895 1.00 3.97 H new ATOM 0 HH21 ARG A 24 8.581 -6.152 -10.483 1.00 4.72 H new ATOM 0 HH22 ARG A 24 8.945 -7.279 -9.171 1.00 4.72 H new ATOM 463 N TYR A 25 4.659 1.178 -8.072 1.00 1.08 N ATOM 464 CA TYR A 25 4.860 2.535 -7.578 1.00 0.97 C ATOM 465 C TYR A 25 3.485 3.143 -7.354 1.00 0.79 C ATOM 466 O TYR A 25 2.582 2.909 -8.153 1.00 0.89 O ATOM 467 CB TYR A 25 5.653 3.366 -8.593 1.00 1.22 C ATOM 468 CG TYR A 25 7.097 2.933 -8.727 1.00 1.53 C ATOM 469 CD1 TYR A 25 7.441 1.896 -9.611 1.00 1.92 C ATOM 470 CD2 TYR A 25 8.090 3.530 -7.927 1.00 2.86 C ATOM 471 CE1 TYR A 25 8.771 1.442 -9.681 1.00 1.99 C ATOM 472 CE2 TYR A 25 9.412 3.059 -7.981 1.00 3.23 C ATOM 473 CZ TYR A 25 9.756 2.026 -8.870 1.00 2.22 C ATOM 474 OH TYR A 25 11.030 1.539 -8.879 1.00 2.59 O ATOM 0 H TYR A 25 4.206 1.148 -8.985 1.00 1.08 H new ATOM 0 HA TYR A 25 5.431 2.523 -6.650 1.00 0.97 H new ATOM 0 HB2 TYR A 25 5.168 3.296 -9.567 1.00 1.22 H new ATOM 0 HB3 TYR A 25 5.622 4.414 -8.297 1.00 1.22 H new ATOM 0 HD1 TYR A 25 6.684 1.447 -10.237 1.00 1.92 H new ATOM 0 HD2 TYR A 25 7.835 4.350 -7.272 1.00 2.86 H new ATOM 0 HE1 TYR A 25 9.034 0.644 -10.359 1.00 1.99 H new ATOM 0 HE2 TYR A 25 10.165 3.491 -7.339 1.00 3.23 H new ATOM 0 HH TYR A 25 11.584 2.060 -8.261 1.00 2.59 H new ATOM 484 N LEU A 26 3.321 3.913 -6.279 1.00 0.70 N ATOM 485 CA LEU A 26 2.073 4.578 -5.977 1.00 0.63 C ATOM 486 C LEU A 26 2.163 6.060 -6.349 1.00 0.80 C ATOM 487 O LEU A 26 3.183 6.698 -6.096 1.00 1.08 O ATOM 488 CB LEU A 26 1.739 4.414 -4.505 1.00 0.73 C ATOM 489 CG LEU A 26 1.158 3.039 -4.149 1.00 0.80 C ATOM 490 CD1 LEU A 26 0.715 3.124 -2.692 1.00 0.95 C ATOM 491 CD2 LEU A 26 -0.090 2.650 -4.951 1.00 0.87 C ATOM 0 H LEU A 26 4.058 4.088 -5.596 1.00 0.70 H new ATOM 0 HA LEU A 26 1.276 4.123 -6.565 1.00 0.63 H new ATOM 0 HB2 LEU A 26 2.642 4.579 -3.917 1.00 0.73 H new ATOM 0 HB3 LEU A 26 1.025 5.185 -4.216 1.00 0.73 H new ATOM 0 HG LEU A 26 1.928 2.298 -4.362 1.00 0.80 H new ATOM 0 HD11 LEU A 26 0.291 2.168 -2.384 1.00 0.95 H new ATOM 0 HD12 LEU A 26 1.574 3.360 -2.064 1.00 0.95 H new ATOM 0 HD13 LEU A 26 -0.038 3.905 -2.586 1.00 0.95 H new ATOM 0 HD21 LEU A 26 -0.433 1.665 -4.635 1.00 0.87 H new ATOM 0 HD22 LEU A 26 -0.878 3.382 -4.776 1.00 0.87 H new ATOM 0 HD23 LEU A 26 0.153 2.626 -6.013 1.00 0.87 H new ATOM 503 N THR A 27 1.089 6.607 -6.923 1.00 0.81 N ATOM 504 CA THR A 27 0.989 8.002 -7.342 1.00 0.99 C ATOM 505 C THR A 27 0.044 8.768 -6.408 1.00 0.97 C ATOM 506 O THR A 27 -0.578 8.173 -5.528 1.00 0.78 O ATOM 507 CB THR A 27 0.514 8.061 -8.801 1.00 1.09 C ATOM 508 OG1 THR A 27 -0.733 7.409 -8.931 1.00 1.05 O ATOM 509 CG2 THR A 27 1.543 7.413 -9.736 1.00 1.14 C ATOM 0 H THR A 27 0.241 6.073 -7.114 1.00 0.81 H new ATOM 0 HA THR A 27 1.967 8.479 -7.280 1.00 0.99 H new ATOM 0 HB THR A 27 0.403 9.108 -9.083 1.00 1.09 H new ATOM 0 HG1 THR A 27 -1.029 7.453 -9.864 1.00 1.05 H new ATOM 0 HG21 THR A 27 1.185 7.467 -10.764 1.00 1.14 H new ATOM 0 HG22 THR A 27 2.493 7.942 -9.654 1.00 1.14 H new ATOM 0 HG23 THR A 27 1.684 6.369 -9.455 1.00 1.14 H new ATOM 517 N ARG A 28 -0.055 10.092 -6.588 1.00 1.27 N ATOM 518 CA ARG A 28 -0.911 10.959 -5.784 1.00 1.31 C ATOM 519 C ARG A 28 -2.365 10.475 -5.838 1.00 1.21 C ATOM 520 O ARG A 28 -2.959 10.144 -4.811 1.00 1.09 O ATOM 521 CB ARG A 28 -0.778 12.410 -6.283 1.00 1.61 C ATOM 522 CG ARG A 28 -1.404 13.453 -5.340 1.00 1.52 C ATOM 523 CD ARG A 28 -0.647 13.609 -4.012 1.00 1.68 C ATOM 524 NE ARG A 28 0.774 13.916 -4.241 1.00 2.30 N ATOM 525 CZ ARG A 28 1.752 13.813 -3.329 1.00 3.39 C ATOM 526 NH1 ARG A 28 1.464 13.537 -2.060 1.00 4.20 N ATOM 527 NH2 ARG A 28 3.029 13.954 -3.698 1.00 4.51 N ATOM 0 H ARG A 28 0.467 10.593 -7.307 1.00 1.27 H new ATOM 0 HA ARG A 28 -0.595 10.922 -4.741 1.00 1.31 H new ATOM 0 HB2 ARG A 28 0.278 12.643 -6.416 1.00 1.61 H new ATOM 0 HB3 ARG A 28 -1.248 12.492 -7.263 1.00 1.61 H new ATOM 0 HG2 ARG A 28 -1.435 14.417 -5.847 1.00 1.52 H new ATOM 0 HG3 ARG A 28 -2.435 13.169 -5.130 1.00 1.52 H new ATOM 0 HD2 ARG A 28 -1.103 14.404 -3.422 1.00 1.68 H new ATOM 0 HD3 ARG A 28 -0.734 12.691 -3.431 1.00 1.68 H new ATOM 0 HE ARG A 28 1.038 14.234 -5.173 1.00 2.30 H new ATOM 0 HH11 ARG A 28 0.494 13.402 -1.775 1.00 4.20 H new ATOM 0 HH12 ARG A 28 2.213 13.460 -1.372 1.00 4.20 H new ATOM 0 HH21 ARG A 28 3.260 14.140 -4.674 1.00 4.51 H new ATOM 0 HH22 ARG A 28 3.772 13.876 -3.004 1.00 4.51 H new ATOM 541 N ARG A 29 -2.930 10.429 -7.050 1.00 1.34 N ATOM 542 CA ARG A 29 -4.304 9.987 -7.252 1.00 1.36 C ATOM 543 C ARG A 29 -4.503 8.589 -6.670 1.00 1.16 C ATOM 544 O ARG A 29 -5.453 8.378 -5.922 1.00 1.21 O ATOM 545 CB ARG A 29 -4.764 10.096 -8.719 1.00 1.61 C ATOM 546 CG ARG A 29 -3.707 9.687 -9.756 1.00 2.15 C ATOM 547 CD ARG A 29 -4.276 9.442 -11.164 1.00 2.95 C ATOM 548 NE ARG A 29 -5.083 10.504 -11.811 1.00 3.37 N ATOM 549 CZ ARG A 29 -5.115 11.844 -11.678 1.00 3.69 C ATOM 550 NH1 ARG A 29 -4.276 12.501 -10.873 1.00 4.43 N ATOM 551 NH2 ARG A 29 -6.021 12.541 -12.375 1.00 4.50 N ATOM 0 H ARG A 29 -2.448 10.696 -7.908 1.00 1.34 H new ATOM 0 HA ARG A 29 -4.954 10.671 -6.706 1.00 1.36 H new ATOM 0 HB2 ARG A 29 -5.647 9.472 -8.856 1.00 1.61 H new ATOM 0 HB3 ARG A 29 -5.066 11.125 -8.915 1.00 1.61 H new ATOM 0 HG2 ARG A 29 -2.947 10.467 -9.813 1.00 2.15 H new ATOM 0 HG3 ARG A 29 -3.208 8.780 -9.414 1.00 2.15 H new ATOM 0 HD2 ARG A 29 -3.437 9.220 -11.823 1.00 2.95 H new ATOM 0 HD3 ARG A 29 -4.892 8.544 -11.118 1.00 2.95 H new ATOM 0 HE ARG A 29 -5.749 10.148 -12.496 1.00 3.37 H new ATOM 0 HH11 ARG A 29 -3.580 11.987 -10.332 1.00 4.43 H new ATOM 0 HH12 ARG A 29 -4.331 13.517 -10.799 1.00 4.43 H new ATOM 0 HH21 ARG A 29 -6.672 12.057 -12.993 1.00 4.50 H new ATOM 0 HH22 ARG A 29 -6.061 13.556 -12.288 1.00 4.50 H new ATOM 565 N ARG A 30 -3.603 7.648 -6.979 1.00 0.98 N ATOM 566 CA ARG A 30 -3.766 6.278 -6.516 1.00 0.85 C ATOM 567 C ARG A 30 -3.771 6.221 -4.987 1.00 0.77 C ATOM 568 O ARG A 30 -4.649 5.606 -4.386 1.00 0.78 O ATOM 569 CB ARG A 30 -2.750 5.338 -7.172 1.00 0.81 C ATOM 570 CG ARG A 30 -3.123 3.879 -6.868 1.00 1.46 C ATOM 571 CD ARG A 30 -2.690 2.902 -7.972 1.00 1.68 C ATOM 572 NE ARG A 30 -3.893 2.352 -8.614 1.00 1.77 N ATOM 573 CZ ARG A 30 -4.486 2.776 -9.733 1.00 2.93 C ATOM 574 NH1 ARG A 30 -3.753 3.278 -10.733 1.00 4.35 N ATOM 575 NH2 ARG A 30 -5.814 2.728 -9.831 1.00 3.75 N ATOM 0 H ARG A 30 -2.767 7.813 -7.540 1.00 0.98 H new ATOM 0 HA ARG A 30 -4.741 5.911 -6.835 1.00 0.85 H new ATOM 0 HB2 ARG A 30 -2.731 5.502 -8.249 1.00 0.81 H new ATOM 0 HB3 ARG A 30 -1.748 5.553 -6.800 1.00 0.81 H new ATOM 0 HG2 ARG A 30 -2.662 3.581 -5.926 1.00 1.46 H new ATOM 0 HG3 ARG A 30 -4.202 3.807 -6.731 1.00 1.46 H new ATOM 0 HD2 ARG A 30 -2.070 3.414 -8.708 1.00 1.68 H new ATOM 0 HD3 ARG A 30 -2.086 2.099 -7.550 1.00 1.68 H new ATOM 0 HE ARG A 30 -4.325 1.553 -8.150 1.00 1.77 H new ATOM 0 HH11 ARG A 30 -2.739 3.338 -10.642 1.00 4.35 H new ATOM 0 HH12 ARG A 30 -4.208 3.601 -11.587 1.00 4.35 H new ATOM 0 HH21 ARG A 30 -6.370 2.369 -9.055 1.00 3.75 H new ATOM 0 HH22 ARG A 30 -6.275 3.050 -10.682 1.00 3.75 H new ATOM 589 N ARG A 31 -2.831 6.914 -4.337 1.00 0.73 N ATOM 590 CA ARG A 31 -2.896 7.041 -2.894 1.00 0.72 C ATOM 591 C ARG A 31 -4.209 7.658 -2.422 1.00 0.76 C ATOM 592 O ARG A 31 -4.749 7.149 -1.451 1.00 0.74 O ATOM 593 CB ARG A 31 -1.629 7.654 -2.287 1.00 0.77 C ATOM 594 CG ARG A 31 -0.568 6.557 -2.420 1.00 1.10 C ATOM 595 CD ARG A 31 0.759 6.804 -1.715 1.00 1.22 C ATOM 596 NE ARG A 31 1.461 7.915 -2.355 1.00 2.12 N ATOM 597 CZ ARG A 31 1.793 9.040 -1.715 1.00 2.97 C ATOM 598 NH1 ARG A 31 2.010 9.032 -0.401 1.00 3.86 N ATOM 599 NH2 ARG A 31 1.875 10.201 -2.361 1.00 3.92 N ATOM 0 H ARG A 31 -2.040 7.381 -4.780 1.00 0.73 H new ATOM 0 HA ARG A 31 -2.911 6.031 -2.486 1.00 0.72 H new ATOM 0 HB2 ARG A 31 -1.333 8.559 -2.818 1.00 0.77 H new ATOM 0 HB3 ARG A 31 -1.783 7.932 -1.244 1.00 0.77 H new ATOM 0 HG2 ARG A 31 -0.989 5.627 -2.038 1.00 1.10 H new ATOM 0 HG3 ARG A 31 -0.367 6.404 -3.480 1.00 1.10 H new ATOM 0 HD2 ARG A 31 0.586 7.029 -0.663 1.00 1.22 H new ATOM 0 HD3 ARG A 31 1.373 5.904 -1.751 1.00 1.22 H new ATOM 0 HE ARG A 31 1.710 7.827 -3.340 1.00 2.12 H new ATOM 0 HH11 ARG A 31 1.923 8.162 0.125 1.00 3.86 H new ATOM 0 HH12 ARG A 31 2.263 9.895 0.079 1.00 3.86 H new ATOM 0 HH21 ARG A 31 1.683 10.242 -3.362 1.00 3.92 H new ATOM 0 HH22 ARG A 31 2.130 11.049 -1.855 1.00 3.92 H new ATOM 613 N ILE A 32 -4.783 8.655 -3.100 1.00 0.93 N ATOM 614 CA ILE A 32 -6.134 9.109 -2.748 1.00 1.09 C ATOM 615 C ILE A 32 -7.172 7.976 -2.845 1.00 1.10 C ATOM 616 O ILE A 32 -7.832 7.664 -1.850 1.00 1.09 O ATOM 617 CB ILE A 32 -6.527 10.387 -3.527 1.00 1.31 C ATOM 618 CG1 ILE A 32 -6.140 11.652 -2.738 1.00 1.66 C ATOM 619 CG2 ILE A 32 -8.009 10.458 -3.927 1.00 1.64 C ATOM 620 CD1 ILE A 32 -7.044 11.962 -1.535 1.00 3.36 C ATOM 0 H ILE A 32 -4.349 9.154 -3.877 1.00 0.93 H new ATOM 0 HA ILE A 32 -6.124 9.395 -1.696 1.00 1.09 H new ATOM 0 HB ILE A 32 -5.961 10.336 -4.457 1.00 1.31 H new ATOM 0 HG12 ILE A 32 -5.114 11.544 -2.386 1.00 1.66 H new ATOM 0 HG13 ILE A 32 -6.156 12.505 -3.416 1.00 1.66 H new ATOM 0 HG21 ILE A 32 -8.196 11.386 -4.468 1.00 1.64 H new ATOM 0 HG22 ILE A 32 -8.255 9.609 -4.566 1.00 1.64 H new ATOM 0 HG23 ILE A 32 -8.629 10.429 -3.031 1.00 1.64 H new ATOM 0 HD11 ILE A 32 -6.695 12.869 -1.042 1.00 3.36 H new ATOM 0 HD12 ILE A 32 -8.069 12.107 -1.878 1.00 3.36 H new ATOM 0 HD13 ILE A 32 -7.011 11.130 -0.831 1.00 3.36 H new ATOM 632 N GLU A 33 -7.346 7.362 -4.023 1.00 1.16 N ATOM 633 CA GLU A 33 -8.424 6.387 -4.214 1.00 1.23 C ATOM 634 C GLU A 33 -8.267 5.177 -3.284 1.00 1.16 C ATOM 635 O GLU A 33 -9.254 4.613 -2.818 1.00 1.32 O ATOM 636 CB GLU A 33 -8.599 5.965 -5.684 1.00 1.40 C ATOM 637 CG GLU A 33 -7.285 5.611 -6.379 1.00 1.68 C ATOM 638 CD GLU A 33 -7.471 4.825 -7.668 1.00 2.57 C ATOM 639 OE1 GLU A 33 -8.053 5.400 -8.611 1.00 2.99 O ATOM 640 OE2 GLU A 33 -6.965 3.683 -7.722 1.00 3.68 O ATOM 0 H GLU A 33 -6.764 7.520 -4.845 1.00 1.16 H new ATOM 0 HA GLU A 33 -9.348 6.894 -3.935 1.00 1.23 H new ATOM 0 HB2 GLU A 33 -9.268 5.105 -5.729 1.00 1.40 H new ATOM 0 HB3 GLU A 33 -9.083 6.774 -6.231 1.00 1.40 H new ATOM 0 HG2 GLU A 33 -6.741 6.530 -6.599 1.00 1.68 H new ATOM 0 HG3 GLU A 33 -6.667 5.030 -5.695 1.00 1.68 H new ATOM 647 N ILE A 34 -7.030 4.779 -2.987 1.00 0.98 N ATOM 648 CA ILE A 34 -6.767 3.620 -2.154 1.00 0.90 C ATOM 649 C ILE A 34 -6.897 4.036 -0.678 1.00 0.77 C ATOM 650 O ILE A 34 -7.514 3.330 0.119 1.00 0.78 O ATOM 651 CB ILE A 34 -5.420 3.001 -2.588 1.00 0.95 C ATOM 652 CG1 ILE A 34 -5.412 1.476 -2.460 1.00 1.03 C ATOM 653 CG2 ILE A 34 -4.241 3.582 -1.817 1.00 1.01 C ATOM 654 CD1 ILE A 34 -4.148 0.869 -3.064 1.00 1.41 C ATOM 0 H ILE A 34 -6.190 5.253 -3.318 1.00 0.98 H new ATOM 0 HA ILE A 34 -7.495 2.818 -2.279 1.00 0.90 H new ATOM 0 HB ILE A 34 -5.307 3.260 -3.641 1.00 0.95 H new ATOM 0 HG12 ILE A 34 -5.483 1.198 -1.408 1.00 1.03 H new ATOM 0 HG13 ILE A 34 -6.289 1.064 -2.959 1.00 1.03 H new ATOM 0 HG21 ILE A 34 -3.317 3.115 -2.158 1.00 1.01 H new ATOM 0 HG22 ILE A 34 -4.189 4.657 -1.988 1.00 1.01 H new ATOM 0 HG23 ILE A 34 -4.373 3.390 -0.752 1.00 1.01 H new ATOM 0 HD11 ILE A 34 -4.177 -0.215 -2.955 1.00 1.41 H new ATOM 0 HD12 ILE A 34 -4.091 1.126 -4.122 1.00 1.41 H new ATOM 0 HD13 ILE A 34 -3.273 1.262 -2.547 1.00 1.41 H new ATOM 666 N ALA A 35 -6.386 5.224 -0.321 1.00 0.72 N ATOM 667 CA ALA A 35 -6.505 5.804 1.009 1.00 0.68 C ATOM 668 C ALA A 35 -7.949 5.761 1.469 1.00 0.80 C ATOM 669 O ALA A 35 -8.256 5.146 2.491 1.00 0.99 O ATOM 670 CB ALA A 35 -6.010 7.259 1.013 1.00 0.68 C ATOM 0 H ALA A 35 -5.868 5.816 -0.971 1.00 0.72 H new ATOM 0 HA ALA A 35 -5.888 5.220 1.692 1.00 0.68 H new ATOM 0 HB1 ALA A 35 -6.108 7.674 2.016 1.00 0.68 H new ATOM 0 HB2 ALA A 35 -4.964 7.288 0.708 1.00 0.68 H new ATOM 0 HB3 ALA A 35 -6.607 7.848 0.317 1.00 0.68 H new ATOM 676 N HIS A 36 -8.839 6.415 0.716 1.00 0.81 N ATOM 677 CA HIS A 36 -10.191 6.590 1.237 1.00 1.03 C ATOM 678 C HIS A 36 -11.011 5.304 1.117 1.00 1.17 C ATOM 679 O HIS A 36 -11.982 5.129 1.849 1.00 1.48 O ATOM 680 CB HIS A 36 -10.885 7.866 0.735 1.00 1.33 C ATOM 681 CG HIS A 36 -11.517 7.815 -0.630 1.00 1.91 C ATOM 682 ND1 HIS A 36 -12.610 8.547 -1.035 1.00 2.71 N ATOM 683 CD2 HIS A 36 -11.037 7.156 -1.723 1.00 3.18 C ATOM 684 CE1 HIS A 36 -12.777 8.326 -2.350 1.00 3.96 C ATOM 685 NE2 HIS A 36 -11.841 7.485 -2.816 1.00 4.30 N ATOM 0 H HIS A 36 -8.660 6.812 -0.207 1.00 0.81 H new ATOM 0 HA HIS A 36 -10.105 6.773 2.308 1.00 1.03 H new ATOM 0 HB2 HIS A 36 -11.658 8.136 1.455 1.00 1.33 H new ATOM 0 HB3 HIS A 36 -10.152 8.672 0.738 1.00 1.33 H new ATOM 0 HD2 HIS A 36 -10.183 6.495 -1.740 1.00 3.18 H new ATOM 0 HE1 HIS A 36 -13.559 8.766 -2.951 1.00 3.96 H new ATOM 0 HE2 HIS A 36 -11.738 7.153 -3.775 1.00 4.30 H new ATOM 693 N ALA A 37 -10.589 4.378 0.248 1.00 1.13 N ATOM 694 CA ALA A 37 -11.147 3.039 0.206 1.00 1.37 C ATOM 695 C ALA A 37 -10.824 2.290 1.502 1.00 1.36 C ATOM 696 O ALA A 37 -11.735 1.816 2.179 1.00 1.72 O ATOM 697 CB ALA A 37 -10.619 2.293 -1.022 1.00 1.39 C ATOM 0 H ALA A 37 -9.854 4.544 -0.439 1.00 1.13 H new ATOM 0 HA ALA A 37 -12.232 3.101 0.122 1.00 1.37 H new ATOM 0 HB1 ALA A 37 -11.042 1.289 -1.047 1.00 1.39 H new ATOM 0 HB2 ALA A 37 -10.906 2.831 -1.926 1.00 1.39 H new ATOM 0 HB3 ALA A 37 -9.532 2.228 -0.969 1.00 1.39 H new ATOM 703 N LEU A 38 -9.538 2.169 1.856 1.00 1.07 N ATOM 704 CA LEU A 38 -9.153 1.369 3.018 1.00 1.25 C ATOM 705 C LEU A 38 -9.239 2.147 4.336 1.00 1.40 C ATOM 706 O LEU A 38 -9.081 1.550 5.399 1.00 2.31 O ATOM 707 CB LEU A 38 -7.747 0.773 2.862 1.00 1.31 C ATOM 708 CG LEU A 38 -7.506 -0.250 1.736 1.00 0.96 C ATOM 709 CD1 LEU A 38 -8.813 -0.849 1.188 1.00 1.90 C ATOM 710 CD2 LEU A 38 -6.581 0.310 0.653 1.00 1.01 C ATOM 0 H LEU A 38 -8.761 2.608 1.362 1.00 1.07 H new ATOM 0 HA LEU A 38 -9.879 0.558 3.062 1.00 1.25 H new ATOM 0 HB2 LEU A 38 -7.051 1.599 2.715 1.00 1.31 H new ATOM 0 HB3 LEU A 38 -7.482 0.297 3.806 1.00 1.31 H new ATOM 0 HG LEU A 38 -6.976 -1.095 2.175 1.00 0.96 H new ATOM 0 HD11 LEU A 38 -8.583 -1.563 0.397 1.00 1.90 H new ATOM 0 HD12 LEU A 38 -9.345 -1.357 1.992 1.00 1.90 H new ATOM 0 HD13 LEU A 38 -9.438 -0.052 0.786 1.00 1.90 H new ATOM 0 HD21 LEU A 38 -6.435 -0.440 -0.124 1.00 1.01 H new ATOM 0 HD22 LEU A 38 -7.030 1.202 0.216 1.00 1.01 H new ATOM 0 HD23 LEU A 38 -5.618 0.568 1.094 1.00 1.01 H new ATOM 722 N CYS A 39 -9.451 3.465 4.280 1.00 0.91 N ATOM 723 CA CYS A 39 -9.422 4.362 5.433 1.00 0.97 C ATOM 724 C CYS A 39 -7.995 4.456 5.982 1.00 0.90 C ATOM 725 O CYS A 39 -7.745 4.388 7.183 1.00 1.14 O ATOM 726 CB CYS A 39 -10.474 3.973 6.479 1.00 1.20 C ATOM 727 SG CYS A 39 -10.724 5.374 7.595 1.00 2.76 S ATOM 0 H CYS A 39 -9.653 3.949 3.405 1.00 0.91 H new ATOM 0 HA CYS A 39 -9.704 5.367 5.120 1.00 0.97 H new ATOM 0 HB2 CYS A 39 -11.412 3.706 5.991 1.00 1.20 H new ATOM 0 HB3 CYS A 39 -10.145 3.097 7.039 1.00 1.20 H new ATOM 0 HG CYS A 39 -11.615 5.063 8.489 1.00 2.76 H new ATOM 733 N LEU A 40 -7.067 4.618 5.039 1.00 0.64 N ATOM 734 CA LEU A 40 -5.631 4.827 5.164 1.00 0.60 C ATOM 735 C LEU A 40 -5.251 6.134 4.440 1.00 0.68 C ATOM 736 O LEU A 40 -6.128 6.820 3.932 1.00 0.68 O ATOM 737 CB LEU A 40 -4.906 3.613 4.563 1.00 0.59 C ATOM 738 CG LEU A 40 -4.319 2.665 5.616 1.00 0.90 C ATOM 739 CD1 LEU A 40 -5.314 2.139 6.649 1.00 1.34 C ATOM 740 CD2 LEU A 40 -3.562 1.542 4.905 1.00 1.02 C ATOM 0 H LEU A 40 -7.340 4.604 4.056 1.00 0.64 H new ATOM 0 HA LEU A 40 -5.336 4.922 6.209 1.00 0.60 H new ATOM 0 HB2 LEU A 40 -5.603 3.058 3.935 1.00 0.59 H new ATOM 0 HB3 LEU A 40 -4.103 3.964 3.915 1.00 0.59 H new ATOM 0 HG LEU A 40 -3.630 3.253 6.223 1.00 0.90 H new ATOM 0 HD11 LEU A 40 -4.799 1.478 7.347 1.00 1.34 H new ATOM 0 HD12 LEU A 40 -5.748 2.976 7.195 1.00 1.34 H new ATOM 0 HD13 LEU A 40 -6.106 1.586 6.143 1.00 1.34 H new ATOM 0 HD21 LEU A 40 -3.140 0.862 5.645 1.00 1.02 H new ATOM 0 HD22 LEU A 40 -4.247 0.994 4.258 1.00 1.02 H new ATOM 0 HD23 LEU A 40 -2.758 1.968 4.305 1.00 1.02 H new ATOM 752 N THR A 41 -3.979 6.542 4.513 1.00 0.91 N ATOM 753 CA THR A 41 -3.478 7.866 4.122 1.00 0.98 C ATOM 754 C THR A 41 -2.068 7.712 3.535 1.00 0.83 C ATOM 755 O THR A 41 -1.508 6.621 3.534 1.00 0.91 O ATOM 756 CB THR A 41 -3.506 8.842 5.334 1.00 1.17 C ATOM 757 OG1 THR A 41 -4.058 8.239 6.488 1.00 1.71 O ATOM 758 CG2 THR A 41 -4.311 10.110 5.033 1.00 2.21 C ATOM 0 H THR A 41 -3.238 5.933 4.861 1.00 0.91 H new ATOM 0 HA THR A 41 -4.123 8.298 3.357 1.00 0.98 H new ATOM 0 HB THR A 41 -2.464 9.104 5.519 1.00 1.17 H new ATOM 0 HG1 THR A 41 -4.056 8.883 7.226 1.00 1.71 H new ATOM 0 HG21 THR A 41 -4.303 10.762 5.907 1.00 2.21 H new ATOM 0 HG22 THR A 41 -3.864 10.632 4.187 1.00 2.21 H new ATOM 0 HG23 THR A 41 -5.339 9.840 4.791 1.00 2.21 H new ATOM 766 N GLU A 42 -1.416 8.825 3.195 1.00 0.74 N ATOM 767 CA GLU A 42 -0.082 8.843 2.601 1.00 0.87 C ATOM 768 C GLU A 42 1.015 8.277 3.513 1.00 0.73 C ATOM 769 O GLU A 42 1.749 7.385 3.094 1.00 0.76 O ATOM 770 CB GLU A 42 0.289 10.259 2.125 1.00 1.14 C ATOM 771 CG GLU A 42 -0.486 10.656 0.856 1.00 1.48 C ATOM 772 CD GLU A 42 0.237 11.674 -0.019 1.00 2.63 C ATOM 773 OE1 GLU A 42 1.483 11.567 -0.149 1.00 3.60 O ATOM 774 OE2 GLU A 42 -0.451 12.476 -0.682 1.00 3.40 O ATOM 0 H GLU A 42 -1.810 9.756 3.328 1.00 0.74 H new ATOM 0 HA GLU A 42 -0.135 8.174 1.742 1.00 0.87 H new ATOM 0 HB2 GLU A 42 0.079 10.976 2.919 1.00 1.14 H new ATOM 0 HB3 GLU A 42 1.360 10.307 1.927 1.00 1.14 H new ATOM 0 HG2 GLU A 42 -0.682 9.760 0.267 1.00 1.48 H new ATOM 0 HG3 GLU A 42 -1.454 11.064 1.147 1.00 1.48 H new ATOM 781 N ARG A 43 1.181 8.818 4.724 1.00 0.70 N ATOM 782 CA ARG A 43 2.225 8.381 5.659 1.00 0.69 C ATOM 783 C ARG A 43 2.062 6.891 5.973 1.00 0.60 C ATOM 784 O ARG A 43 3.019 6.115 5.941 1.00 0.64 O ATOM 785 CB ARG A 43 2.169 9.260 6.922 1.00 0.73 C ATOM 786 CG ARG A 43 3.123 8.835 8.055 1.00 2.41 C ATOM 787 CD ARG A 43 2.415 7.968 9.112 1.00 3.09 C ATOM 788 NE ARG A 43 3.297 7.633 10.244 1.00 4.11 N ATOM 789 CZ ARG A 43 3.571 8.423 11.296 1.00 4.41 C ATOM 790 NH1 ARG A 43 3.086 9.666 11.343 1.00 4.33 N ATOM 791 NH2 ARG A 43 4.330 7.962 12.297 1.00 5.30 N ATOM 0 H ARG A 43 0.596 9.571 5.085 1.00 0.70 H new ATOM 0 HA ARG A 43 3.211 8.502 5.211 1.00 0.69 H new ATOM 0 HB2 ARG A 43 2.398 10.288 6.641 1.00 0.73 H new ATOM 0 HB3 ARG A 43 1.149 9.254 7.305 1.00 0.73 H new ATOM 0 HG2 ARG A 43 3.961 8.280 7.634 1.00 2.41 H new ATOM 0 HG3 ARG A 43 3.536 9.723 8.533 1.00 2.41 H new ATOM 0 HD2 ARG A 43 1.537 8.496 9.483 1.00 3.09 H new ATOM 0 HD3 ARG A 43 2.061 7.048 8.646 1.00 3.09 H new ATOM 0 HE ARG A 43 3.741 6.715 10.227 1.00 4.11 H new ATOM 0 HH11 ARG A 43 2.507 10.017 10.580 1.00 4.33 H new ATOM 0 HH12 ARG A 43 3.294 10.265 12.142 1.00 4.33 H new ATOM 0 HH21 ARG A 43 4.700 7.012 12.261 1.00 5.30 H new ATOM 0 HH22 ARG A 43 4.539 8.561 13.096 1.00 5.30 H new ATOM 805 N GLN A 44 0.817 6.503 6.243 1.00 0.55 N ATOM 806 CA GLN A 44 0.430 5.119 6.483 1.00 0.48 C ATOM 807 C GLN A 44 0.805 4.222 5.299 1.00 0.44 C ATOM 808 O GLN A 44 1.488 3.208 5.456 1.00 0.47 O ATOM 809 CB GLN A 44 -1.079 5.038 6.771 1.00 0.90 C ATOM 810 CG GLN A 44 -1.667 6.343 7.330 1.00 2.41 C ATOM 811 CD GLN A 44 -2.904 6.072 8.184 1.00 3.00 C ATOM 812 OE1 GLN A 44 -3.661 5.151 7.909 1.00 3.14 O ATOM 813 NE2 GLN A 44 -3.093 6.830 9.262 1.00 4.21 N ATOM 0 H GLN A 44 0.036 7.156 6.302 1.00 0.55 H new ATOM 0 HA GLN A 44 0.976 4.757 7.354 1.00 0.48 H new ATOM 0 HB2 GLN A 44 -1.603 4.777 5.851 1.00 0.90 H new ATOM 0 HB3 GLN A 44 -1.263 4.232 7.482 1.00 0.90 H new ATOM 0 HG2 GLN A 44 -0.915 6.857 7.928 1.00 2.41 H new ATOM 0 HG3 GLN A 44 -1.929 7.008 6.507 1.00 2.41 H new ATOM 0 HE21 GLN A 44 -2.447 7.592 9.469 1.00 4.21 H new ATOM 0 HE22 GLN A 44 -3.883 6.649 9.881 1.00 4.21 H new ATOM 822 N ILE A 45 0.354 4.596 4.103 1.00 0.46 N ATOM 823 CA ILE A 45 0.556 3.792 2.915 1.00 0.45 C ATOM 824 C ILE A 45 2.036 3.710 2.585 1.00 0.45 C ATOM 825 O ILE A 45 2.509 2.636 2.221 1.00 0.48 O ATOM 826 CB ILE A 45 -0.304 4.341 1.770 1.00 0.50 C ATOM 827 CG1 ILE A 45 -1.748 3.916 2.085 1.00 0.64 C ATOM 828 CG2 ILE A 45 0.151 3.816 0.403 1.00 0.61 C ATOM 829 CD1 ILE A 45 -2.762 4.458 1.089 1.00 1.58 C ATOM 0 H ILE A 45 -0.159 5.462 3.938 1.00 0.46 H new ATOM 0 HA ILE A 45 0.228 2.767 3.087 1.00 0.45 H new ATOM 0 HB ILE A 45 -0.214 5.425 1.703 1.00 0.50 H new ATOM 0 HG12 ILE A 45 -1.805 2.828 2.096 1.00 0.64 H new ATOM 0 HG13 ILE A 45 -2.011 4.260 3.085 1.00 0.64 H new ATOM 0 HG21 ILE A 45 -0.487 4.231 -0.377 1.00 0.61 H new ATOM 0 HG22 ILE A 45 1.184 4.114 0.224 1.00 0.61 H new ATOM 0 HG23 ILE A 45 0.080 2.728 0.389 1.00 0.61 H new ATOM 0 HD11 ILE A 45 -3.761 4.122 1.367 1.00 1.58 H new ATOM 0 HD12 ILE A 45 -2.731 5.548 1.094 1.00 1.58 H new ATOM 0 HD13 ILE A 45 -2.522 4.093 0.090 1.00 1.58 H new ATOM 841 N LYS A 46 2.779 4.815 2.710 1.00 0.49 N ATOM 842 CA LYS A 46 4.212 4.757 2.500 1.00 0.54 C ATOM 843 C LYS A 46 4.822 3.744 3.463 1.00 0.50 C ATOM 844 O LYS A 46 5.579 2.898 3.010 1.00 0.59 O ATOM 845 CB LYS A 46 4.884 6.137 2.579 1.00 0.68 C ATOM 846 CG LYS A 46 6.338 5.991 2.088 1.00 1.40 C ATOM 847 CD LYS A 46 7.141 7.295 2.004 1.00 1.68 C ATOM 848 CE LYS A 46 6.594 8.274 0.951 1.00 2.33 C ATOM 849 NZ LYS A 46 5.924 9.435 1.568 1.00 3.48 N ATOM 0 H LYS A 46 2.414 5.736 2.950 1.00 0.49 H new ATOM 0 HA LYS A 46 4.399 4.420 1.480 1.00 0.54 H new ATOM 0 HB2 LYS A 46 4.345 6.858 1.964 1.00 0.68 H new ATOM 0 HB3 LYS A 46 4.864 6.512 3.602 1.00 0.68 H new ATOM 0 HG2 LYS A 46 6.861 5.305 2.755 1.00 1.40 H new ATOM 0 HG3 LYS A 46 6.325 5.529 1.101 1.00 1.40 H new ATOM 0 HD2 LYS A 46 7.137 7.781 2.980 1.00 1.68 H new ATOM 0 HD3 LYS A 46 8.179 7.061 1.769 1.00 1.68 H new ATOM 0 HE2 LYS A 46 7.412 8.621 0.320 1.00 2.33 H new ATOM 0 HE3 LYS A 46 5.890 7.752 0.302 1.00 2.33 H new ATOM 0 HZ1 LYS A 46 5.571 10.068 0.823 1.00 3.48 H new ATOM 0 HZ2 LYS A 46 5.127 9.107 2.150 1.00 3.48 H new ATOM 0 HZ3 LYS A 46 6.601 9.949 2.167 1.00 3.48 H new ATOM 863 N ILE A 47 4.491 3.792 4.759 1.00 0.45 N ATOM 864 CA ILE A 47 4.988 2.792 5.703 1.00 0.47 C ATOM 865 C ILE A 47 4.689 1.373 5.203 1.00 0.40 C ATOM 866 O ILE A 47 5.609 0.560 5.081 1.00 0.47 O ATOM 867 CB ILE A 47 4.463 3.072 7.125 1.00 0.50 C ATOM 868 CG1 ILE A 47 5.276 4.244 7.703 1.00 0.62 C ATOM 869 CG2 ILE A 47 4.573 1.837 8.038 1.00 0.63 C ATOM 870 CD1 ILE A 47 4.699 4.793 9.008 1.00 2.17 C ATOM 0 H ILE A 47 3.889 4.504 5.171 1.00 0.45 H new ATOM 0 HA ILE A 47 6.074 2.866 5.764 1.00 0.47 H new ATOM 0 HB ILE A 47 3.403 3.322 7.073 1.00 0.50 H new ATOM 0 HG12 ILE A 47 6.301 3.916 7.876 1.00 0.62 H new ATOM 0 HG13 ILE A 47 5.318 5.046 6.966 1.00 0.62 H new ATOM 0 HG21 ILE A 47 4.191 2.082 9.029 1.00 0.63 H new ATOM 0 HG22 ILE A 47 3.989 1.019 7.616 1.00 0.63 H new ATOM 0 HG23 ILE A 47 5.617 1.534 8.116 1.00 0.63 H new ATOM 0 HD11 ILE A 47 5.319 5.617 9.362 1.00 2.17 H new ATOM 0 HD12 ILE A 47 3.684 5.151 8.835 1.00 2.17 H new ATOM 0 HD13 ILE A 47 4.682 4.003 9.759 1.00 2.17 H new ATOM 882 N TRP A 48 3.422 1.056 4.912 1.00 0.32 N ATOM 883 CA TRP A 48 3.109 -0.313 4.510 1.00 0.31 C ATOM 884 C TRP A 48 3.810 -0.699 3.188 1.00 0.32 C ATOM 885 O TRP A 48 4.497 -1.718 3.151 1.00 0.35 O ATOM 886 CB TRP A 48 1.606 -0.611 4.587 1.00 0.30 C ATOM 887 CG TRP A 48 1.236 -2.059 4.404 1.00 0.32 C ATOM 888 CD1 TRP A 48 0.804 -2.934 5.342 1.00 0.40 C ATOM 889 CD2 TRP A 48 1.232 -2.800 3.158 1.00 0.38 C ATOM 890 NE1 TRP A 48 0.492 -4.143 4.740 1.00 0.45 N ATOM 891 CE2 TRP A 48 0.746 -4.124 3.385 1.00 0.43 C ATOM 892 CE3 TRP A 48 1.500 -2.426 1.834 1.00 0.51 C ATOM 893 CZ2 TRP A 48 0.541 -5.029 2.325 1.00 0.52 C ATOM 894 CZ3 TRP A 48 1.418 -3.349 0.796 1.00 0.63 C ATOM 895 CH2 TRP A 48 0.880 -4.612 1.037 1.00 0.56 C ATOM 0 H TRP A 48 2.631 1.699 4.945 1.00 0.32 H new ATOM 0 HA TRP A 48 3.540 -0.995 5.243 1.00 0.31 H new ATOM 0 HB2 TRP A 48 1.233 -0.275 5.555 1.00 0.30 H new ATOM 0 HB3 TRP A 48 1.094 -0.021 3.826 1.00 0.30 H new ATOM 0 HD1 TRP A 48 0.716 -2.723 6.397 1.00 0.40 H new ATOM 0 HE1 TRP A 48 0.119 -4.950 5.240 1.00 0.45 H new ATOM 0 HE3 TRP A 48 1.775 -1.405 1.616 1.00 0.51 H new ATOM 0 HZ2 TRP A 48 0.135 -6.014 2.503 1.00 0.52 H new ATOM 0 HZ3 TRP A 48 1.769 -3.088 -0.191 1.00 0.63 H new ATOM 0 HH2 TRP A 48 0.722 -5.284 0.207 1.00 0.56 H new ATOM 906 N PHE A 49 3.721 0.119 2.125 1.00 0.33 N ATOM 907 CA PHE A 49 4.424 -0.140 0.857 1.00 0.38 C ATOM 908 C PHE A 49 5.938 -0.268 1.087 1.00 0.47 C ATOM 909 O PHE A 49 6.594 -1.094 0.451 1.00 0.73 O ATOM 910 CB PHE A 49 4.115 0.920 -0.234 1.00 0.42 C ATOM 911 CG PHE A 49 2.984 0.569 -1.202 1.00 0.49 C ATOM 912 CD1 PHE A 49 1.709 0.286 -0.678 1.00 0.53 C ATOM 913 CD2 PHE A 49 3.241 0.321 -2.566 1.00 0.63 C ATOM 914 CE1 PHE A 49 0.733 -0.334 -1.478 1.00 0.69 C ATOM 915 CE2 PHE A 49 2.240 -0.238 -3.384 1.00 0.77 C ATOM 916 CZ PHE A 49 0.992 -0.585 -2.836 1.00 0.79 C ATOM 0 H PHE A 49 3.163 0.973 2.120 1.00 0.33 H new ATOM 0 HA PHE A 49 4.046 -1.090 0.480 1.00 0.38 H new ATOM 0 HB2 PHE A 49 3.867 1.860 0.259 1.00 0.42 H new ATOM 0 HB3 PHE A 49 5.022 1.093 -0.813 1.00 0.42 H new ATOM 0 HD1 PHE A 49 1.479 0.547 0.345 1.00 0.53 H new ATOM 0 HD2 PHE A 49 4.207 0.560 -2.984 1.00 0.63 H new ATOM 0 HE1 PHE A 49 -0.216 -0.618 -1.048 1.00 0.69 H new ATOM 0 HE2 PHE A 49 2.431 -0.401 -4.434 1.00 0.77 H new ATOM 0 HZ PHE A 49 0.236 -1.043 -3.457 1.00 0.79 H new ATOM 926 N GLN A 50 6.503 0.546 1.982 1.00 0.45 N ATOM 927 CA GLN A 50 7.918 0.516 2.319 1.00 0.50 C ATOM 928 C GLN A 50 8.283 -0.831 2.940 1.00 0.49 C ATOM 929 O GLN A 50 9.237 -1.458 2.488 1.00 0.60 O ATOM 930 CB GLN A 50 8.280 1.710 3.214 1.00 0.59 C ATOM 931 CG GLN A 50 9.778 1.826 3.509 1.00 0.63 C ATOM 932 CD GLN A 50 10.082 3.181 4.142 1.00 1.48 C ATOM 933 OE1 GLN A 50 10.421 4.131 3.446 1.00 2.65 O ATOM 934 NE2 GLN A 50 9.938 3.297 5.459 1.00 1.93 N ATOM 0 H GLN A 50 5.978 1.253 2.497 1.00 0.45 H new ATOM 0 HA GLN A 50 8.514 0.616 1.412 1.00 0.50 H new ATOM 0 HB2 GLN A 50 7.941 2.628 2.734 1.00 0.59 H new ATOM 0 HB3 GLN A 50 7.739 1.624 4.156 1.00 0.59 H new ATOM 0 HG2 GLN A 50 10.088 1.024 4.179 1.00 0.63 H new ATOM 0 HG3 GLN A 50 10.349 1.710 2.588 1.00 0.63 H new ATOM 0 HE21 GLN A 50 9.655 2.490 6.014 1.00 1.93 H new ATOM 0 HE22 GLN A 50 10.111 4.193 5.914 1.00 1.93 H new ATOM 943 N ASN A 51 7.527 -1.306 3.938 1.00 0.48 N ATOM 944 CA ASN A 51 7.795 -2.647 4.455 1.00 0.52 C ATOM 945 C ASN A 51 7.624 -3.690 3.344 1.00 0.48 C ATOM 946 O ASN A 51 8.497 -4.533 3.158 1.00 0.58 O ATOM 947 CB ASN A 51 7.055 -2.961 5.769 1.00 0.59 C ATOM 948 CG ASN A 51 5.621 -3.478 5.639 1.00 2.27 C ATOM 949 OD1 ASN A 51 5.351 -4.457 4.954 1.00 3.77 O ATOM 950 ND2 ASN A 51 4.687 -2.875 6.368 1.00 3.00 N ATOM 0 H ASN A 51 6.759 -0.806 4.385 1.00 0.48 H new ATOM 0 HA ASN A 51 8.841 -2.692 4.759 1.00 0.52 H new ATOM 0 HB2 ASN A 51 7.636 -3.701 6.319 1.00 0.59 H new ATOM 0 HB3 ASN A 51 7.037 -2.055 6.375 1.00 0.59 H new ATOM 0 HD21 ASN A 51 3.730 -3.227 6.362 1.00 3.00 H new ATOM 0 HD22 ASN A 51 4.928 -2.061 6.933 1.00 3.00 H new ATOM 957 N ARG A 52 6.555 -3.581 2.548 1.00 0.43 N ATOM 958 CA ARG A 52 6.233 -4.534 1.499 1.00 0.47 C ATOM 959 C ARG A 52 7.336 -4.604 0.420 1.00 0.67 C ATOM 960 O ARG A 52 7.487 -5.627 -0.246 1.00 1.42 O ATOM 961 CB ARG A 52 4.840 -4.210 0.929 1.00 0.62 C ATOM 962 CG ARG A 52 4.039 -5.477 0.648 1.00 0.67 C ATOM 963 CD ARG A 52 3.521 -5.543 -0.770 1.00 1.58 C ATOM 964 NE ARG A 52 2.639 -6.693 -0.939 1.00 2.51 N ATOM 965 CZ ARG A 52 2.808 -7.632 -1.879 1.00 3.80 C ATOM 966 NH1 ARG A 52 3.991 -8.250 -1.965 1.00 4.68 N ATOM 967 NH2 ARG A 52 1.822 -7.932 -2.734 1.00 4.99 N ATOM 0 H ARG A 52 5.885 -2.816 2.621 1.00 0.43 H new ATOM 0 HA ARG A 52 6.195 -5.537 1.923 1.00 0.47 H new ATOM 0 HB2 ARG A 52 4.295 -3.583 1.634 1.00 0.62 H new ATOM 0 HB3 ARG A 52 4.947 -3.635 0.009 1.00 0.62 H new ATOM 0 HG2 ARG A 52 4.666 -6.347 0.841 1.00 0.67 H new ATOM 0 HG3 ARG A 52 3.198 -5.530 1.339 1.00 0.67 H new ATOM 0 HD2 ARG A 52 2.983 -4.626 -1.010 1.00 1.58 H new ATOM 0 HD3 ARG A 52 4.357 -5.613 -1.466 1.00 1.58 H new ATOM 0 HE ARG A 52 1.847 -6.787 -0.304 1.00 2.51 H new ATOM 0 HH11 ARG A 52 4.743 -8.003 -1.322 1.00 4.68 H new ATOM 0 HH12 ARG A 52 4.141 -8.968 -2.674 1.00 4.68 H new ATOM 0 HH21 ARG A 52 0.929 -7.443 -2.674 1.00 4.99 H new ATOM 0 HH22 ARG A 52 1.964 -8.649 -3.445 1.00 4.99 H new ATOM 981 N ARG A 53 8.109 -3.525 0.232 1.00 0.64 N ATOM 982 CA ARG A 53 9.287 -3.494 -0.641 1.00 0.78 C ATOM 983 C ARG A 53 10.454 -4.352 -0.115 1.00 0.70 C ATOM 984 O ARG A 53 11.204 -4.926 -0.916 1.00 0.79 O ATOM 985 CB ARG A 53 9.741 -2.038 -0.858 1.00 1.32 C ATOM 986 CG ARG A 53 8.916 -1.335 -1.947 1.00 1.43 C ATOM 987 CD ARG A 53 8.986 0.197 -1.817 1.00 2.28 C ATOM 988 NE ARG A 53 9.219 0.897 -3.094 1.00 2.52 N ATOM 989 CZ ARG A 53 8.385 0.951 -4.149 1.00 3.21 C ATOM 990 NH1 ARG A 53 7.270 0.218 -4.165 1.00 4.27 N ATOM 991 NH2 ARG A 53 8.678 1.734 -5.193 1.00 4.08 N ATOM 0 H ARG A 53 7.928 -2.633 0.692 1.00 0.64 H new ATOM 0 HA ARG A 53 8.989 -3.933 -1.593 1.00 0.78 H new ATOM 0 HB2 ARG A 53 9.651 -1.487 0.078 1.00 1.32 H new ATOM 0 HB3 ARG A 53 10.795 -2.024 -1.136 1.00 1.32 H new ATOM 0 HG2 ARG A 53 9.282 -1.634 -2.930 1.00 1.43 H new ATOM 0 HG3 ARG A 53 7.877 -1.658 -1.882 1.00 1.43 H new ATOM 0 HD2 ARG A 53 8.054 0.557 -1.382 1.00 2.28 H new ATOM 0 HD3 ARG A 53 9.784 0.456 -1.121 1.00 2.28 H new ATOM 0 HE ARG A 53 10.106 1.392 -3.188 1.00 2.52 H new ATOM 0 HH11 ARG A 53 7.046 -0.387 -3.375 1.00 4.27 H new ATOM 0 HH12 ARG A 53 6.642 0.263 -4.967 1.00 4.27 H new ATOM 0 HH21 ARG A 53 9.533 2.290 -5.189 1.00 4.08 H new ATOM 0 HH22 ARG A 53 8.046 1.775 -5.993 1.00 4.08 H new ATOM 1005 N MET A 54 10.646 -4.431 1.208 1.00 0.83 N ATOM 1006 CA MET A 54 11.595 -5.351 1.792 1.00 1.07 C ATOM 1007 C MET A 54 11.028 -6.752 1.524 1.00 1.11 C ATOM 1008 O MET A 54 9.835 -6.964 1.714 1.00 1.16 O ATOM 1009 CB MET A 54 11.788 -4.983 3.277 1.00 1.22 C ATOM 1010 CG MET A 54 11.819 -6.210 4.183 1.00 1.41 C ATOM 1011 SD MET A 54 12.401 -5.953 5.880 1.00 1.82 S ATOM 1012 CE MET A 54 11.050 -4.955 6.548 1.00 3.30 C ATOM 0 H MET A 54 10.146 -3.858 1.888 1.00 0.83 H new ATOM 0 HA MET A 54 12.597 -5.309 1.365 1.00 1.07 H new ATOM 0 HB2 MET A 54 12.718 -4.427 3.392 1.00 1.22 H new ATOM 0 HB3 MET A 54 10.980 -4.323 3.592 1.00 1.22 H new ATOM 0 HG2 MET A 54 10.812 -6.626 4.228 1.00 1.41 H new ATOM 0 HG3 MET A 54 12.454 -6.962 3.716 1.00 1.41 H new ATOM 0 HE1 MET A 54 11.258 -4.712 7.590 1.00 3.30 H new ATOM 0 HE2 MET A 54 10.959 -4.034 5.972 1.00 3.30 H new ATOM 0 HE3 MET A 54 10.118 -5.516 6.485 1.00 3.30 H new ATOM 1022 N LYS A 55 11.882 -7.657 1.028 1.00 1.32 N ATOM 1023 CA LYS A 55 11.600 -8.964 0.432 1.00 1.50 C ATOM 1024 C LYS A 55 11.725 -8.906 -1.097 1.00 1.18 C ATOM 1025 O LYS A 55 11.815 -9.953 -1.732 1.00 1.44 O ATOM 1026 CB LYS A 55 10.282 -9.598 0.915 1.00 1.88 C ATOM 1027 CG LYS A 55 9.958 -10.990 0.346 1.00 2.44 C ATOM 1028 CD LYS A 55 11.019 -12.071 0.605 1.00 2.68 C ATOM 1029 CE LYS A 55 10.657 -13.349 -0.166 1.00 3.98 C ATOM 1030 NZ LYS A 55 11.551 -14.473 0.176 1.00 4.73 N ATOM 0 H LYS A 55 12.885 -7.471 1.036 1.00 1.32 H new ATOM 0 HA LYS A 55 12.367 -9.648 0.795 1.00 1.50 H new ATOM 0 HB2 LYS A 55 10.313 -9.669 2.002 1.00 1.88 H new ATOM 0 HB3 LYS A 55 9.463 -8.924 0.663 1.00 1.88 H new ATOM 0 HG2 LYS A 55 9.011 -11.325 0.769 1.00 2.44 H new ATOM 0 HG3 LYS A 55 9.812 -10.899 -0.730 1.00 2.44 H new ATOM 0 HD2 LYS A 55 12.000 -11.713 0.294 1.00 2.68 H new ATOM 0 HD3 LYS A 55 11.082 -12.284 1.672 1.00 2.68 H new ATOM 0 HE2 LYS A 55 9.626 -13.626 0.055 1.00 3.98 H new ATOM 0 HE3 LYS A 55 10.713 -13.154 -1.237 1.00 3.98 H new ATOM 0 HZ1 LYS A 55 11.272 -15.316 -0.366 1.00 4.73 H new ATOM 0 HZ2 LYS A 55 12.532 -14.220 -0.058 1.00 4.73 H new ATOM 0 HZ3 LYS A 55 11.479 -14.677 1.193 1.00 4.73 H new ATOM 1044 N TRP A 56 11.792 -7.712 -1.706 1.00 0.87 N ATOM 1045 CA TRP A 56 12.219 -7.590 -3.096 1.00 0.87 C ATOM 1046 C TRP A 56 13.571 -6.889 -3.144 1.00 1.07 C ATOM 1047 O TRP A 56 14.563 -7.500 -3.540 1.00 1.33 O ATOM 1048 CB TRP A 56 11.154 -6.886 -3.940 1.00 0.94 C ATOM 1049 CG TRP A 56 11.173 -7.182 -5.410 1.00 1.24 C ATOM 1050 CD1 TRP A 56 10.326 -8.023 -6.046 1.00 1.36 C ATOM 1051 CD2 TRP A 56 11.942 -6.525 -6.462 1.00 1.63 C ATOM 1052 NE1 TRP A 56 10.425 -7.813 -7.406 1.00 1.61 N ATOM 1053 CE2 TRP A 56 11.452 -6.960 -7.725 1.00 1.78 C ATOM 1054 CE3 TRP A 56 12.928 -5.524 -6.475 1.00 1.99 C ATOM 1055 CZ2 TRP A 56 11.886 -6.410 -8.936 1.00 2.13 C ATOM 1056 CZ3 TRP A 56 13.302 -4.890 -7.678 1.00 2.30 C ATOM 1057 CH2 TRP A 56 12.759 -5.315 -8.904 1.00 2.34 C ATOM 0 H TRP A 56 11.557 -6.827 -1.256 1.00 0.87 H new ATOM 0 HA TRP A 56 12.339 -8.581 -3.534 1.00 0.87 H new ATOM 0 HB2 TRP A 56 10.173 -7.156 -3.549 1.00 0.94 H new ATOM 0 HB3 TRP A 56 11.266 -5.810 -3.806 1.00 0.94 H new ATOM 0 HD1 TRP A 56 9.678 -8.742 -5.567 1.00 1.36 H new ATOM 0 HE1 TRP A 56 9.807 -8.242 -8.095 1.00 1.61 H new ATOM 0 HE3 TRP A 56 13.406 -5.236 -5.551 1.00 1.99 H new ATOM 0 HZ2 TRP A 56 11.554 -6.822 -9.878 1.00 2.13 H new ATOM 0 HZ3 TRP A 56 14.009 -4.074 -7.658 1.00 2.30 H new ATOM 0 HH2 TRP A 56 13.014 -4.799 -9.818 1.00 2.34 H new