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 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 44 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.34) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.633 USER MOD Single : A 11 TYR OH : rot -35:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= -2.24 X(o=-2.2,f=-2.2) USER MOD Single : A 13 THR OG1 : rot -66:sc= 0.632 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.375 X(o=-0.37,f=-0.011) USER MOD Single : A 23 ASN : amide:sc= -0.674 K(o=-0.67,f=-9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.939 USER MOD Single : A 36 HIS : no HE2:sc= -0.481 K(o=-0.48,f=-3.3) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.09 X(o=-1.1,f=-1.1) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) 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 -3.853 -3.269 11.403 1.00 0.68 N ATOM 153 CA TYR A 8 -4.594 -3.304 10.148 1.00 0.66 C ATOM 154 C TYR A 8 -5.581 -4.473 10.110 1.00 0.62 C ATOM 155 O TYR A 8 -5.368 -5.514 10.730 1.00 0.72 O ATOM 156 CB TYR A 8 -3.638 -3.299 8.946 1.00 0.69 C ATOM 157 CG TYR A 8 -2.487 -2.330 9.128 1.00 0.71 C ATOM 158 CD1 TYR A 8 -2.767 -0.996 9.484 1.00 1.74 C ATOM 159 CD2 TYR A 8 -1.179 -2.827 9.282 1.00 2.13 C ATOM 160 CE1 TYR A 8 -1.757 -0.169 9.990 1.00 1.87 C ATOM 161 CE2 TYR A 8 -0.180 -2.015 9.843 1.00 2.13 C ATOM 162 CZ TYR A 8 -0.476 -0.692 10.207 1.00 1.00 C ATOM 163 OH TYR A 8 0.526 0.142 10.600 1.00 1.18 O ATOM 0 HA TYR A 8 -5.193 -2.396 10.082 1.00 0.66 H new ATOM 0 HB2 TYR A 8 -3.243 -4.304 8.795 1.00 0.69 H new ATOM 0 HB3 TYR A 8 -4.192 -3.036 8.045 1.00 0.69 H new ATOM 0 HD1 TYR A 8 -3.768 -0.608 9.366 1.00 1.74 H new ATOM 0 HD2 TYR A 8 -0.944 -3.833 8.969 1.00 2.13 H new ATOM 0 HE1 TYR A 8 -1.965 0.867 10.212 1.00 1.87 H new ATOM 0 HE2 TYR A 8 0.815 -2.408 9.994 1.00 2.13 H new ATOM 0 HH TYR A 8 1.354 -0.371 10.710 1.00 1.18 H new ATOM 173 N THR A 9 -6.676 -4.321 9.362 1.00 0.60 N ATOM 174 CA THR A 9 -7.565 -5.446 9.142 1.00 0.61 C ATOM 175 C THR A 9 -6.879 -6.373 8.142 1.00 0.57 C ATOM 176 O THR A 9 -6.061 -5.929 7.328 1.00 0.57 O ATOM 177 CB THR A 9 -8.944 -4.973 8.656 1.00 0.75 C ATOM 178 OG1 THR A 9 -8.837 -4.299 7.421 1.00 0.94 O ATOM 179 CG2 THR A 9 -9.602 -4.045 9.681 1.00 0.86 C ATOM 0 H THR A 9 -6.957 -3.450 8.912 1.00 0.60 H new ATOM 0 HA THR A 9 -7.752 -5.985 10.071 1.00 0.61 H new ATOM 0 HB THR A 9 -9.565 -5.860 8.530 1.00 0.75 H new ATOM 0 HG1 THR A 9 -9.726 -4.008 7.129 1.00 0.94 H new ATOM 0 HG21 THR A 9 -10.576 -3.726 9.310 1.00 0.86 H new ATOM 0 HG22 THR A 9 -9.729 -4.576 10.624 1.00 0.86 H new ATOM 0 HG23 THR A 9 -8.970 -3.171 9.839 1.00 0.86 H new ATOM 187 N ARG A 10 -7.214 -7.668 8.176 1.00 0.61 N ATOM 188 CA ARG A 10 -6.750 -8.573 7.152 1.00 0.64 C ATOM 189 C ARG A 10 -7.068 -7.987 5.778 1.00 0.66 C ATOM 190 O ARG A 10 -6.193 -7.967 4.912 1.00 0.73 O ATOM 191 CB ARG A 10 -7.389 -9.953 7.329 1.00 0.73 C ATOM 192 CG ARG A 10 -6.997 -10.948 6.224 1.00 0.85 C ATOM 193 CD ARG A 10 -5.506 -11.305 6.238 1.00 2.25 C ATOM 194 NE ARG A 10 -4.637 -10.202 5.793 1.00 3.77 N ATOM 195 CZ ARG A 10 -3.350 -10.132 6.162 1.00 5.60 C ATOM 196 NH1 ARG A 10 -2.573 -11.212 6.041 1.00 6.45 N ATOM 197 NH2 ARG A 10 -2.866 -9.004 6.691 1.00 7.06 N ATOM 0 H ARG A 10 -7.797 -8.096 8.896 1.00 0.61 H new ATOM 0 HA ARG A 10 -5.670 -8.698 7.237 1.00 0.64 H new ATOM 0 HB2 ARG A 10 -7.096 -10.361 8.297 1.00 0.73 H new ATOM 0 HB3 ARG A 10 -8.474 -9.845 7.344 1.00 0.73 H new ATOM 0 HG2 ARG A 10 -7.584 -11.859 6.339 1.00 0.85 H new ATOM 0 HG3 ARG A 10 -7.254 -10.524 5.253 1.00 0.85 H new ATOM 0 HD2 ARG A 10 -5.220 -11.599 7.248 1.00 2.25 H new ATOM 0 HD3 ARG A 10 -5.341 -12.170 5.596 1.00 2.25 H new ATOM 0 HE ARG A 10 -5.023 -9.475 5.191 1.00 3.77 H new ATOM 0 HH11 ARG A 10 -2.960 -12.080 5.671 1.00 6.45 H new ATOM 0 HH12 ARG A 10 -1.593 -11.169 6.319 1.00 6.45 H new ATOM 0 HH21 ARG A 10 -3.476 -8.196 6.814 1.00 7.06 H new ATOM 0 HH22 ARG A 10 -1.887 -8.951 6.972 1.00 7.06 H new ATOM 211 N TYR A 11 -8.312 -7.517 5.630 1.00 0.66 N ATOM 212 CA TYR A 11 -8.857 -6.947 4.412 1.00 0.69 C ATOM 213 C TYR A 11 -8.017 -5.764 3.936 1.00 0.64 C ATOM 214 O TYR A 11 -7.562 -5.747 2.799 1.00 0.78 O ATOM 215 CB TYR A 11 -10.321 -6.549 4.640 1.00 0.76 C ATOM 216 CG TYR A 11 -11.024 -6.130 3.367 1.00 0.89 C ATOM 217 CD1 TYR A 11 -11.283 -7.097 2.377 1.00 2.35 C ATOM 218 CD2 TYR A 11 -11.288 -4.772 3.106 1.00 1.49 C ATOM 219 CE1 TYR A 11 -11.753 -6.703 1.116 1.00 2.60 C ATOM 220 CE2 TYR A 11 -11.777 -4.382 1.847 1.00 1.45 C ATOM 221 CZ TYR A 11 -11.937 -5.340 0.831 1.00 1.38 C ATOM 222 OH TYR A 11 -12.231 -4.948 -0.439 1.00 1.70 O ATOM 0 H TYR A 11 -8.988 -7.528 6.394 1.00 0.66 H new ATOM 0 HA TYR A 11 -8.824 -7.697 3.621 1.00 0.69 H new ATOM 0 HB2 TYR A 11 -10.855 -7.389 5.084 1.00 0.76 H new ATOM 0 HB3 TYR A 11 -10.362 -5.730 5.358 1.00 0.76 H new ATOM 0 HD1 TYR A 11 -11.120 -8.143 2.589 1.00 2.35 H new ATOM 0 HD2 TYR A 11 -11.115 -4.031 3.872 1.00 1.49 H new ATOM 0 HE1 TYR A 11 -11.973 -7.447 0.365 1.00 2.60 H new ATOM 0 HE2 TYR A 11 -12.029 -3.348 1.661 1.00 1.45 H new ATOM 0 HH TYR A 11 -11.764 -5.527 -1.077 1.00 1.70 H new ATOM 232 N GLN A 12 -7.762 -4.791 4.816 1.00 0.53 N ATOM 233 CA GLN A 12 -6.946 -3.633 4.482 1.00 0.55 C ATOM 234 C GLN A 12 -5.640 -4.070 3.812 1.00 0.49 C ATOM 235 O GLN A 12 -5.325 -3.608 2.714 1.00 0.52 O ATOM 236 CB GLN A 12 -6.690 -2.827 5.756 1.00 0.61 C ATOM 237 CG GLN A 12 -5.885 -1.551 5.509 1.00 0.99 C ATOM 238 CD GLN A 12 -5.390 -0.967 6.822 1.00 1.82 C ATOM 239 OE1 GLN A 12 -4.213 -0.654 6.953 1.00 3.25 O ATOM 240 NE2 GLN A 12 -6.271 -0.823 7.810 1.00 1.62 N ATOM 0 H GLN A 12 -8.116 -4.789 5.773 1.00 0.53 H new ATOM 0 HA GLN A 12 -7.471 -3.000 3.767 1.00 0.55 H new ATOM 0 HB2 GLN A 12 -7.645 -2.564 6.210 1.00 0.61 H new ATOM 0 HB3 GLN A 12 -6.157 -3.452 6.473 1.00 0.61 H new ATOM 0 HG2 GLN A 12 -5.037 -1.770 4.860 1.00 0.99 H new ATOM 0 HG3 GLN A 12 -6.504 -0.819 4.990 1.00 0.99 H new ATOM 0 HE21 GLN A 12 -7.244 -1.093 7.669 1.00 1.62 H new ATOM 0 HE22 GLN A 12 -5.973 -0.442 8.708 1.00 1.62 H new ATOM 249 N THR A 13 -4.890 -4.978 4.456 1.00 0.46 N ATOM 250 CA THR A 13 -3.651 -5.444 3.836 1.00 0.46 C ATOM 251 C THR A 13 -3.985 -6.206 2.560 1.00 0.46 C ATOM 252 O THR A 13 -3.215 -6.113 1.621 1.00 0.49 O ATOM 253 CB THR A 13 -2.743 -6.251 4.787 1.00 0.56 C ATOM 254 OG1 THR A 13 -1.633 -5.466 5.172 1.00 0.61 O ATOM 255 CG2 THR A 13 -2.139 -7.516 4.161 1.00 0.67 C ATOM 0 H THR A 13 -5.110 -5.386 5.365 1.00 0.46 H new ATOM 0 HA THR A 13 -3.055 -4.567 3.583 1.00 0.46 H new ATOM 0 HB THR A 13 -3.394 -6.532 5.615 1.00 0.56 H new ATOM 0 HG1 THR A 13 -1.068 -5.292 4.390 1.00 0.61 H new ATOM 0 HG21 THR A 13 -1.515 -8.023 4.896 1.00 0.67 H new ATOM 0 HG22 THR A 13 -2.940 -8.183 3.843 1.00 0.67 H new ATOM 0 HG23 THR A 13 -1.532 -7.241 3.298 1.00 0.67 H new ATOM 263 N LEU A 14 -5.089 -6.955 2.508 1.00 0.54 N ATOM 264 CA LEU A 14 -5.462 -7.717 1.326 1.00 0.61 C ATOM 265 C LEU A 14 -5.429 -6.794 0.104 1.00 0.62 C ATOM 266 O LEU A 14 -4.673 -7.052 -0.830 1.00 0.67 O ATOM 267 CB LEU A 14 -6.823 -8.406 1.544 1.00 0.73 C ATOM 268 CG LEU A 14 -7.029 -9.749 0.832 1.00 1.24 C ATOM 269 CD1 LEU A 14 -6.865 -9.634 -0.682 1.00 1.87 C ATOM 270 CD2 LEU A 14 -6.116 -10.846 1.395 1.00 2.33 C ATOM 0 H LEU A 14 -5.744 -7.047 3.284 1.00 0.54 H new ATOM 0 HA LEU A 14 -4.747 -8.519 1.142 1.00 0.61 H new ATOM 0 HB2 LEU A 14 -6.959 -8.562 2.614 1.00 0.73 H new ATOM 0 HB3 LEU A 14 -7.608 -7.723 1.219 1.00 0.73 H new ATOM 0 HG LEU A 14 -8.061 -10.040 1.030 1.00 1.24 H new ATOM 0 HD11 LEU A 14 -7.020 -10.611 -1.140 1.00 1.87 H new ATOM 0 HD12 LEU A 14 -7.597 -8.928 -1.075 1.00 1.87 H new ATOM 0 HD13 LEU A 14 -5.860 -9.281 -0.913 1.00 1.87 H new ATOM 0 HD21 LEU A 14 -6.296 -11.779 0.861 1.00 2.33 H new ATOM 0 HD22 LEU A 14 -5.074 -10.552 1.270 1.00 2.33 H new ATOM 0 HD23 LEU A 14 -6.328 -10.988 2.455 1.00 2.33 H new ATOM 282 N GLU A 15 -6.170 -5.684 0.130 1.00 0.64 N ATOM 283 CA GLU A 15 -6.161 -4.745 -0.981 1.00 0.69 C ATOM 284 C GLU A 15 -4.797 -4.060 -1.133 1.00 0.63 C ATOM 285 O GLU A 15 -4.322 -3.919 -2.248 1.00 0.65 O ATOM 286 CB GLU A 15 -7.318 -3.749 -0.881 1.00 0.79 C ATOM 287 CG GLU A 15 -8.596 -4.251 -1.577 1.00 1.78 C ATOM 288 CD GLU A 15 -9.249 -5.468 -0.937 1.00 2.76 C ATOM 289 OE1 GLU A 15 -8.894 -5.786 0.213 1.00 3.98 O ATOM 290 OE2 GLU A 15 -10.157 -6.026 -1.594 1.00 3.39 O ATOM 0 H GLU A 15 -6.778 -5.419 0.905 1.00 0.64 H new ATOM 0 HA GLU A 15 -6.320 -5.313 -1.898 1.00 0.69 H new ATOM 0 HB2 GLU A 15 -7.534 -3.554 0.169 1.00 0.79 H new ATOM 0 HB3 GLU A 15 -7.015 -2.801 -1.326 1.00 0.79 H new ATOM 0 HG2 GLU A 15 -9.322 -3.438 -1.598 1.00 1.78 H new ATOM 0 HG3 GLU A 15 -8.356 -4.490 -2.613 1.00 1.78 H new ATOM 297 N LEU A 16 -4.102 -3.710 -0.051 1.00 0.54 N ATOM 298 CA LEU A 16 -2.728 -3.186 -0.125 1.00 0.47 C ATOM 299 C LEU A 16 -1.738 -4.118 -0.866 1.00 0.55 C ATOM 300 O LEU A 16 -0.950 -3.655 -1.699 1.00 0.64 O ATOM 301 CB LEU A 16 -2.249 -2.875 1.296 1.00 0.43 C ATOM 302 CG LEU A 16 -1.994 -1.426 1.692 1.00 0.51 C ATOM 303 CD1 LEU A 16 -3.129 -0.479 1.304 1.00 0.61 C ATOM 304 CD2 LEU A 16 -1.839 -1.375 3.216 1.00 0.62 C ATOM 0 H LEU A 16 -4.468 -3.779 0.899 1.00 0.54 H new ATOM 0 HA LEU A 16 -2.751 -2.277 -0.727 1.00 0.47 H new ATOM 0 HB2 LEU A 16 -2.988 -3.279 1.988 1.00 0.43 H new ATOM 0 HB3 LEU A 16 -1.324 -3.428 1.459 1.00 0.43 H new ATOM 0 HG LEU A 16 -1.101 -1.097 1.161 1.00 0.51 H new ATOM 0 HD11 LEU A 16 -2.880 0.535 1.616 1.00 0.61 H new ATOM 0 HD12 LEU A 16 -3.268 -0.502 0.223 1.00 0.61 H new ATOM 0 HD13 LEU A 16 -4.050 -0.794 1.795 1.00 0.61 H new ATOM 0 HD21 LEU A 16 -1.655 -0.347 3.529 1.00 0.62 H new ATOM 0 HD22 LEU A 16 -2.752 -1.740 3.687 1.00 0.62 H new ATOM 0 HD23 LEU A 16 -1.000 -2.002 3.518 1.00 0.62 H new ATOM 316 N GLU A 17 -1.759 -5.422 -0.590 1.00 0.61 N ATOM 317 CA GLU A 17 -0.942 -6.453 -1.202 1.00 0.67 C ATOM 318 C GLU A 17 -1.429 -6.761 -2.627 1.00 0.69 C ATOM 319 O GLU A 17 -0.610 -6.836 -3.542 1.00 0.74 O ATOM 320 CB GLU A 17 -0.902 -7.666 -0.243 1.00 0.76 C ATOM 321 CG GLU A 17 0.488 -7.996 0.297 1.00 1.09 C ATOM 322 CD GLU A 17 0.580 -9.433 0.790 1.00 1.23 C ATOM 323 OE1 GLU A 17 -0.230 -9.777 1.678 1.00 1.67 O ATOM 324 OE2 GLU A 17 1.458 -10.152 0.268 1.00 2.33 O ATOM 0 H GLU A 17 -2.391 -5.804 0.114 1.00 0.61 H new ATOM 0 HA GLU A 17 0.088 -6.123 -1.340 1.00 0.67 H new ATOM 0 HB2 GLU A 17 -1.569 -7.472 0.597 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -1.293 -8.540 -0.765 1.00 0.76 H new ATOM 0 HG2 GLU A 17 1.229 -7.833 -0.485 1.00 1.09 H new ATOM 0 HG3 GLU A 17 0.731 -7.316 1.114 1.00 1.09 H new ATOM 331 N LYS A 18 -2.742 -6.850 -2.863 1.00 0.72 N ATOM 332 CA LYS A 18 -3.278 -6.891 -4.227 1.00 0.78 C ATOM 333 C LYS A 18 -2.771 -5.687 -5.025 1.00 0.79 C ATOM 334 O LYS A 18 -2.383 -5.797 -6.185 1.00 0.83 O ATOM 335 CB LYS A 18 -4.812 -6.899 -4.227 1.00 0.86 C ATOM 336 CG LYS A 18 -5.412 -8.180 -3.637 1.00 1.91 C ATOM 337 CD LYS A 18 -5.459 -9.325 -4.657 1.00 3.18 C ATOM 338 CE LYS A 18 -6.079 -10.563 -3.994 1.00 4.54 C ATOM 339 NZ LYS A 18 -6.181 -11.707 -4.922 1.00 5.89 N ATOM 0 H LYS A 18 -3.450 -6.895 -2.130 1.00 0.72 H new ATOM 0 HA LYS A 18 -2.932 -7.814 -4.693 1.00 0.78 H new ATOM 0 HB2 LYS A 18 -5.173 -6.042 -3.658 1.00 0.86 H new ATOM 0 HB3 LYS A 18 -5.169 -6.776 -5.250 1.00 0.86 H new ATOM 0 HG2 LYS A 18 -4.824 -8.490 -2.773 1.00 1.91 H new ATOM 0 HG3 LYS A 18 -6.421 -7.974 -3.278 1.00 1.91 H new ATOM 0 HD2 LYS A 18 -6.046 -9.030 -5.527 1.00 3.18 H new ATOM 0 HD3 LYS A 18 -4.454 -9.553 -5.013 1.00 3.18 H new ATOM 0 HE2 LYS A 18 -5.477 -10.850 -3.132 1.00 4.54 H new ATOM 0 HE3 LYS A 18 -7.072 -10.313 -3.620 1.00 4.54 H new ATOM 0 HZ1 LYS A 18 -6.605 -12.518 -4.428 1.00 5.89 H new ATOM 0 HZ2 LYS A 18 -6.778 -11.444 -5.732 1.00 5.89 H new ATOM 0 HZ3 LYS A 18 -5.232 -11.966 -5.260 1.00 5.89 H new ATOM 353 N GLU A 19 -2.746 -4.525 -4.384 1.00 0.79 N ATOM 354 CA GLU A 19 -2.266 -3.314 -5.002 1.00 0.78 C ATOM 355 C GLU A 19 -0.753 -3.364 -5.217 1.00 0.78 C ATOM 356 O GLU A 19 -0.302 -2.811 -6.220 1.00 1.00 O ATOM 357 CB GLU A 19 -2.793 -2.069 -4.267 1.00 0.78 C ATOM 358 CG GLU A 19 -4.295 -1.839 -4.549 1.00 1.62 C ATOM 359 CD GLU A 19 -4.552 -1.408 -5.985 1.00 1.99 C ATOM 360 OE1 GLU A 19 -4.392 -0.198 -6.260 1.00 2.40 O ATOM 361 OE2 GLU A 19 -4.635 -2.284 -6.869 1.00 3.21 O ATOM 0 H GLU A 19 -3.060 -4.405 -3.421 1.00 0.79 H new ATOM 0 HA GLU A 19 -2.679 -3.231 -6.007 1.00 0.78 H new ATOM 0 HB2 GLU A 19 -2.637 -2.185 -3.195 1.00 0.78 H new ATOM 0 HB3 GLU A 19 -2.225 -1.193 -4.579 1.00 0.78 H new ATOM 0 HG2 GLU A 19 -4.846 -2.757 -4.343 1.00 1.62 H new ATOM 0 HG3 GLU A 19 -4.678 -1.078 -3.869 1.00 1.62 H new ATOM 368 N PHE A 20 0.028 -4.052 -4.370 1.00 0.70 N ATOM 369 CA PHE A 20 1.416 -4.377 -4.719 1.00 0.72 C ATOM 370 C PHE A 20 1.469 -5.207 -6.004 1.00 0.64 C ATOM 371 O PHE A 20 2.217 -4.884 -6.923 1.00 0.73 O ATOM 372 CB PHE A 20 2.160 -5.142 -3.610 1.00 0.96 C ATOM 373 CG PHE A 20 3.666 -5.315 -3.827 1.00 1.20 C ATOM 374 CD1 PHE A 20 4.443 -4.299 -4.423 1.00 2.15 C ATOM 375 CD2 PHE A 20 4.334 -6.407 -3.234 1.00 2.07 C ATOM 376 CE1 PHE A 20 5.817 -4.204 -4.133 1.00 2.26 C ATOM 377 CE2 PHE A 20 5.705 -6.306 -2.925 1.00 2.01 C ATOM 378 CZ PHE A 20 6.417 -5.147 -3.285 1.00 1.33 C ATOM 0 H PHE A 20 -0.272 -4.388 -3.455 1.00 0.70 H new ATOM 0 HA PHE A 20 1.917 -3.419 -4.858 1.00 0.72 H new ATOM 0 HB2 PHE A 20 2.004 -4.621 -2.665 1.00 0.96 H new ATOM 0 HB3 PHE A 20 1.709 -6.129 -3.508 1.00 0.96 H new ATOM 0 HD1 PHE A 20 3.984 -3.595 -5.101 1.00 2.15 H new ATOM 0 HD2 PHE A 20 3.796 -7.318 -3.017 1.00 2.07 H new ATOM 0 HE1 PHE A 20 6.407 -3.408 -4.562 1.00 2.26 H new ATOM 0 HE2 PHE A 20 6.207 -7.114 -2.414 1.00 2.01 H new ATOM 0 HZ PHE A 20 7.417 -4.985 -2.912 1.00 1.33 H new ATOM 388 N HIS A 21 0.624 -6.239 -6.064 1.00 0.63 N ATOM 389 CA HIS A 21 0.441 -7.074 -7.241 1.00 0.84 C ATOM 390 C HIS A 21 0.057 -6.254 -8.486 1.00 0.93 C ATOM 391 O HIS A 21 0.575 -6.548 -9.560 1.00 1.17 O ATOM 392 CB HIS A 21 -0.483 -8.256 -6.898 1.00 0.97 C ATOM 393 CG HIS A 21 -1.027 -9.015 -8.077 1.00 2.29 C ATOM 394 ND1 HIS A 21 -0.691 -10.295 -8.455 1.00 3.02 N ATOM 395 CD2 HIS A 21 -2.061 -8.605 -8.869 1.00 4.13 C ATOM 396 CE1 HIS A 21 -1.504 -10.638 -9.470 1.00 4.49 C ATOM 397 NE2 HIS A 21 -2.362 -9.645 -9.753 1.00 5.23 N ATOM 0 H HIS A 21 0.039 -6.519 -5.277 1.00 0.63 H new ATOM 0 HA HIS A 21 1.392 -7.519 -7.534 1.00 0.84 H new ATOM 0 HB2 HIS A 21 0.066 -8.951 -6.262 1.00 0.97 H new ATOM 0 HB3 HIS A 21 -1.321 -7.881 -6.311 1.00 0.97 H new ATOM 0 HD2 HIS A 21 -2.558 -7.647 -8.821 1.00 4.13 H new ATOM 0 HE1 HIS A 21 -1.471 -11.585 -9.988 1.00 4.49 H new ATOM 0 HE2 HIS A 21 -3.088 -9.649 -10.469 1.00 5.23 H new ATOM 405 N PHE A 22 -0.768 -5.205 -8.381 1.00 0.85 N ATOM 406 CA PHE A 22 -1.171 -4.413 -9.526 1.00 0.94 C ATOM 407 C PHE A 22 -0.253 -3.227 -9.870 1.00 0.99 C ATOM 408 O PHE A 22 -0.141 -2.887 -11.045 1.00 1.52 O ATOM 409 CB PHE A 22 -2.620 -3.987 -9.299 1.00 0.96 C ATOM 410 CG PHE A 22 -3.646 -5.080 -9.548 1.00 1.10 C ATOM 411 CD1 PHE A 22 -3.668 -5.767 -10.777 1.00 1.60 C ATOM 412 CD2 PHE A 22 -4.589 -5.403 -8.553 1.00 2.56 C ATOM 413 CE1 PHE A 22 -4.557 -6.837 -10.972 1.00 1.67 C ATOM 414 CE2 PHE A 22 -5.503 -6.451 -8.764 1.00 2.84 C ATOM 415 CZ PHE A 22 -5.474 -7.182 -9.965 1.00 1.73 C ATOM 0 H PHE A 22 -1.169 -4.890 -7.497 1.00 0.85 H new ATOM 0 HA PHE A 22 -1.079 -5.038 -10.414 1.00 0.94 H new ATOM 0 HB2 PHE A 22 -2.725 -3.635 -8.273 1.00 0.96 H new ATOM 0 HB3 PHE A 22 -2.843 -3.142 -9.950 1.00 0.96 H new ATOM 0 HD1 PHE A 22 -3.000 -5.470 -11.572 1.00 1.60 H new ATOM 0 HD2 PHE A 22 -4.610 -4.846 -7.628 1.00 2.56 H new ATOM 0 HE1 PHE A 22 -4.536 -7.395 -11.897 1.00 1.67 H new ATOM 0 HE2 PHE A 22 -6.229 -6.695 -8.002 1.00 2.84 H new ATOM 0 HZ PHE A 22 -6.155 -8.007 -10.113 1.00 1.73 H new ATOM 425 N ASN A 23 0.391 -2.561 -8.904 1.00 0.73 N ATOM 426 CA ASN A 23 1.353 -1.493 -9.202 1.00 0.75 C ATOM 427 C ASN A 23 2.320 -1.293 -8.037 1.00 0.74 C ATOM 428 O ASN A 23 1.943 -1.347 -6.866 1.00 0.67 O ATOM 429 CB ASN A 23 0.689 -0.166 -9.632 1.00 1.12 C ATOM 430 CG ASN A 23 1.455 1.079 -9.152 1.00 2.16 C ATOM 431 OD1 ASN A 23 1.233 1.570 -8.048 1.00 3.30 O ATOM 432 ND2 ASN A 23 2.392 1.597 -9.934 1.00 3.37 N ATOM 0 H ASN A 23 0.263 -2.743 -7.909 1.00 0.73 H new ATOM 0 HA ASN A 23 1.923 -1.824 -10.070 1.00 0.75 H new ATOM 0 HB2 ASN A 23 0.613 -0.141 -10.719 1.00 1.12 H new ATOM 0 HB3 ASN A 23 -0.328 -0.132 -9.240 1.00 1.12 H new ATOM 0 HD21 ASN A 23 2.930 2.404 -9.619 1.00 3.37 H new ATOM 0 HD22 ASN A 23 2.575 1.188 -10.850 1.00 3.37 H new ATOM 439 N ARG A 24 3.574 -1.031 -8.393 1.00 1.12 N ATOM 440 CA ARG A 24 4.700 -0.975 -7.487 1.00 1.18 C ATOM 441 C ARG A 24 4.819 0.427 -6.877 1.00 1.20 C ATOM 442 O ARG A 24 4.816 0.553 -5.648 1.00 1.73 O ATOM 443 CB ARG A 24 5.942 -1.423 -8.294 1.00 1.61 C ATOM 444 CG ARG A 24 6.932 -2.344 -7.567 1.00 1.63 C ATOM 445 CD ARG A 24 7.949 -1.579 -6.718 1.00 2.90 C ATOM 446 NE ARG A 24 7.285 -0.812 -5.721 1.00 4.72 N ATOM 447 CZ ARG A 24 7.788 0.004 -4.793 1.00 6.37 C ATOM 448 NH1 ARG A 24 9.107 0.067 -4.607 1.00 7.00 N ATOM 449 NH2 ARG A 24 6.948 0.745 -4.066 1.00 7.93 N ATOM 0 H ARG A 24 3.836 -0.845 -9.361 1.00 1.12 H new ATOM 0 HA ARG A 24 4.584 -1.642 -6.633 1.00 1.18 H new ATOM 0 HB2 ARG A 24 5.599 -1.933 -9.194 1.00 1.61 H new ATOM 0 HB3 ARG A 24 6.479 -0.531 -8.618 1.00 1.61 H new ATOM 0 HG2 ARG A 24 6.378 -3.031 -6.928 1.00 1.63 H new ATOM 0 HG3 ARG A 24 7.463 -2.949 -8.302 1.00 1.63 H new ATOM 0 HD2 ARG A 24 8.640 -2.279 -6.248 1.00 2.90 H new ATOM 0 HD3 ARG A 24 8.544 -0.924 -7.354 1.00 2.90 H new ATOM 0 HE ARG A 24 6.269 -0.899 -5.715 1.00 4.72 H new ATOM 0 HH11 ARG A 24 9.730 -0.508 -5.174 1.00 7.00 H new ATOM 0 HH12 ARG A 24 9.493 0.690 -3.898 1.00 7.00 H new ATOM 0 HH21 ARG A 24 5.943 0.681 -4.225 1.00 7.93 H new ATOM 0 HH22 ARG A 24 7.312 1.375 -3.351 1.00 7.93 H new ATOM 463 N TYR A 25 4.998 1.451 -7.715 1.00 1.19 N ATOM 464 CA TYR A 25 5.316 2.813 -7.298 1.00 1.17 C ATOM 465 C TYR A 25 4.046 3.661 -7.255 1.00 1.27 C ATOM 466 O TYR A 25 3.288 3.670 -8.223 1.00 1.62 O ATOM 467 CB TYR A 25 6.325 3.428 -8.270 1.00 1.37 C ATOM 468 CG TYR A 25 7.600 2.628 -8.445 1.00 1.45 C ATOM 469 CD1 TYR A 25 8.556 2.597 -7.414 1.00 2.71 C ATOM 470 CD2 TYR A 25 7.849 1.943 -9.650 1.00 1.95 C ATOM 471 CE1 TYR A 25 9.768 1.908 -7.597 1.00 2.92 C ATOM 472 CE2 TYR A 25 9.070 1.273 -9.840 1.00 2.03 C ATOM 473 CZ TYR A 25 10.043 1.290 -8.828 1.00 1.90 C ATOM 474 OH TYR A 25 11.242 0.675 -9.018 1.00 2.18 O ATOM 0 H TYR A 25 4.923 1.350 -8.727 1.00 1.19 H new ATOM 0 HA TYR A 25 5.752 2.786 -6.299 1.00 1.17 H new ATOM 0 HB2 TYR A 25 5.848 3.544 -9.243 1.00 1.37 H new ATOM 0 HB3 TYR A 25 6.584 4.428 -7.921 1.00 1.37 H new ATOM 0 HD1 TYR A 25 8.359 3.103 -6.480 1.00 2.71 H new ATOM 0 HD2 TYR A 25 7.101 1.932 -10.429 1.00 1.95 H new ATOM 0 HE1 TYR A 25 10.486 1.854 -6.792 1.00 2.92 H new ATOM 0 HE2 TYR A 25 9.259 0.746 -10.763 1.00 2.03 H new ATOM 0 HH TYR A 25 11.276 0.296 -9.921 1.00 2.18 H new ATOM 484 N LEU A 26 3.821 4.360 -6.137 1.00 1.08 N ATOM 485 CA LEU A 26 2.575 5.062 -5.879 1.00 0.98 C ATOM 486 C LEU A 26 2.549 6.486 -6.413 1.00 0.96 C ATOM 487 O LEU A 26 3.290 7.371 -5.969 1.00 1.52 O ATOM 488 CB LEU A 26 2.289 5.151 -4.396 1.00 1.23 C ATOM 489 CG LEU A 26 1.772 3.836 -3.831 1.00 1.41 C ATOM 490 CD1 LEU A 26 1.549 4.120 -2.362 1.00 1.69 C ATOM 491 CD2 LEU A 26 0.425 3.397 -4.424 1.00 1.31 C ATOM 0 H LEU A 26 4.506 4.450 -5.387 1.00 1.08 H new ATOM 0 HA LEU A 26 1.823 4.471 -6.401 1.00 0.98 H new ATOM 0 HB2 LEU A 26 3.199 5.438 -3.869 1.00 1.23 H new ATOM 0 HB3 LEU A 26 1.554 5.936 -4.216 1.00 1.23 H new ATOM 0 HG LEU A 26 2.483 3.040 -4.053 1.00 1.41 H new ATOM 0 HD11 LEU A 26 1.174 3.222 -1.871 1.00 1.69 H new ATOM 0 HD12 LEU A 26 2.491 4.419 -1.902 1.00 1.69 H new ATOM 0 HD13 LEU A 26 0.821 4.924 -2.253 1.00 1.69 H new ATOM 0 HD21 LEU A 26 0.120 2.452 -3.974 1.00 1.31 H new ATOM 0 HD22 LEU A 26 -0.328 4.157 -4.218 1.00 1.31 H new ATOM 0 HD23 LEU A 26 0.526 3.269 -5.502 1.00 1.31 H new ATOM 503 N THR A 27 1.556 6.730 -7.248 1.00 0.75 N ATOM 504 CA THR A 27 1.249 8.051 -7.754 1.00 0.97 C ATOM 505 C THR A 27 0.465 8.806 -6.679 1.00 0.80 C ATOM 506 O THR A 27 -0.104 8.196 -5.771 1.00 0.59 O ATOM 507 CB THR A 27 0.470 7.929 -9.073 1.00 1.18 C ATOM 508 OG1 THR A 27 -0.728 7.212 -8.864 1.00 1.08 O ATOM 509 CG2 THR A 27 1.294 7.195 -10.137 1.00 1.38 C ATOM 0 H THR A 27 0.932 6.003 -7.598 1.00 0.75 H new ATOM 0 HA THR A 27 2.158 8.612 -7.972 1.00 0.97 H new ATOM 0 HB THR A 27 0.252 8.939 -9.421 1.00 1.18 H new ATOM 0 HG1 THR A 27 -1.218 7.141 -9.709 1.00 1.08 H new ATOM 0 HG21 THR A 27 0.717 7.124 -11.059 1.00 1.38 H new ATOM 0 HG22 THR A 27 2.216 7.745 -10.327 1.00 1.38 H new ATOM 0 HG23 THR A 27 1.536 6.193 -9.782 1.00 1.38 H new ATOM 517 N ARG A 28 0.436 10.138 -6.769 1.00 1.05 N ATOM 518 CA ARG A 28 -0.437 10.956 -5.936 1.00 1.06 C ATOM 519 C ARG A 28 -1.878 10.467 -6.114 1.00 0.98 C ATOM 520 O ARG A 28 -2.593 10.252 -5.141 1.00 0.94 O ATOM 521 CB ARG A 28 -0.259 12.431 -6.324 1.00 1.30 C ATOM 522 CG ARG A 28 -1.089 13.391 -5.460 1.00 1.35 C ATOM 523 CD ARG A 28 -0.740 14.829 -5.877 1.00 2.49 C ATOM 524 NE ARG A 28 -1.491 15.945 -5.253 1.00 3.53 N ATOM 525 CZ ARG A 28 -2.552 15.985 -4.421 1.00 4.54 C ATOM 526 NH1 ARG A 28 -3.002 14.907 -3.774 1.00 4.72 N ATOM 527 NH2 ARG A 28 -3.174 17.156 -4.237 1.00 6.18 N ATOM 0 H ARG A 28 1.014 10.673 -7.417 1.00 1.05 H new ATOM 0 HA ARG A 28 -0.183 10.866 -4.880 1.00 1.06 H new ATOM 0 HB2 ARG A 28 0.795 12.697 -6.240 1.00 1.30 H new ATOM 0 HB3 ARG A 28 -0.538 12.561 -7.370 1.00 1.30 H new ATOM 0 HG2 ARG A 28 -2.154 13.203 -5.597 1.00 1.35 H new ATOM 0 HG3 ARG A 28 -0.871 13.237 -4.403 1.00 1.35 H new ATOM 0 HD2 ARG A 28 0.319 14.986 -5.673 1.00 2.49 H new ATOM 0 HD3 ARG A 28 -0.871 14.903 -6.957 1.00 2.49 H new ATOM 0 HE ARG A 28 -1.134 16.867 -5.503 1.00 3.53 H new ATOM 0 HH11 ARG A 28 -2.539 14.007 -3.900 1.00 4.72 H new ATOM 0 HH12 ARG A 28 -3.808 14.984 -3.154 1.00 4.72 H new ATOM 0 HH21 ARG A 28 -2.843 17.991 -4.721 1.00 6.18 H new ATOM 0 HH22 ARG A 28 -3.979 17.213 -3.613 1.00 6.18 H new ATOM 541 N ARG A 29 -2.273 10.253 -7.372 1.00 1.04 N ATOM 542 CA ARG A 29 -3.563 9.691 -7.737 1.00 1.16 C ATOM 543 C ARG A 29 -3.819 8.373 -6.996 1.00 0.98 C ATOM 544 O ARG A 29 -4.840 8.240 -6.322 1.00 1.06 O ATOM 545 CB ARG A 29 -3.613 9.557 -9.268 1.00 1.35 C ATOM 546 CG ARG A 29 -4.968 9.091 -9.815 1.00 2.71 C ATOM 547 CD ARG A 29 -5.037 7.563 -9.919 1.00 4.20 C ATOM 548 NE ARG A 29 -6.327 7.100 -10.437 1.00 5.59 N ATOM 549 CZ ARG A 29 -6.676 6.973 -11.720 1.00 6.43 C ATOM 550 NH1 ARG A 29 -5.878 7.469 -12.675 1.00 6.29 N ATOM 551 NH2 ARG A 29 -7.820 6.352 -12.028 1.00 7.83 N ATOM 0 H ARG A 29 -1.687 10.473 -8.178 1.00 1.04 H new ATOM 0 HA ARG A 29 -4.374 10.351 -7.429 1.00 1.16 H new ATOM 0 HB2 ARG A 29 -3.366 10.520 -9.714 1.00 1.35 H new ATOM 0 HB3 ARG A 29 -2.844 8.852 -9.585 1.00 1.35 H new ATOM 0 HG2 ARG A 29 -5.766 9.449 -9.165 1.00 2.71 H new ATOM 0 HG3 ARG A 29 -5.136 9.531 -10.798 1.00 2.71 H new ATOM 0 HD2 ARG A 29 -4.238 7.209 -10.570 1.00 4.20 H new ATOM 0 HD3 ARG A 29 -4.864 7.126 -8.936 1.00 4.20 H new ATOM 0 HE ARG A 29 -7.033 6.848 -9.745 1.00 5.59 H new ATOM 0 HH11 ARG A 29 -5.010 7.940 -12.420 1.00 6.29 H new ATOM 0 HH12 ARG A 29 -6.139 7.375 -13.657 1.00 6.29 H new ATOM 0 HH21 ARG A 29 -8.415 5.982 -11.287 1.00 7.83 H new ATOM 0 HH22 ARG A 29 -8.097 6.249 -13.004 1.00 7.83 H new ATOM 565 N ARG A 30 -2.909 7.398 -7.113 1.00 0.84 N ATOM 566 CA ARG A 30 -3.134 6.096 -6.498 1.00 0.81 C ATOM 567 C ARG A 30 -3.203 6.234 -4.979 1.00 0.60 C ATOM 568 O ARG A 30 -4.061 5.625 -4.349 1.00 0.62 O ATOM 569 CB ARG A 30 -2.134 5.034 -6.968 1.00 0.94 C ATOM 570 CG ARG A 30 -2.612 3.629 -6.552 1.00 1.79 C ATOM 571 CD ARG A 30 -1.836 2.556 -7.320 1.00 2.30 C ATOM 572 NE ARG A 30 -2.283 1.191 -6.986 1.00 2.52 N ATOM 573 CZ ARG A 30 -1.519 0.090 -6.915 1.00 3.75 C ATOM 574 NH1 ARG A 30 -0.248 0.137 -6.507 1.00 5.19 N ATOM 575 NH2 ARG A 30 -2.020 -1.080 -7.294 1.00 4.24 N ATOM 0 H ARG A 30 -2.028 7.488 -7.619 1.00 0.84 H new ATOM 0 HA ARG A 30 -4.102 5.726 -6.836 1.00 0.81 H new ATOM 0 HB2 ARG A 30 -2.024 5.082 -8.051 1.00 0.94 H new ATOM 0 HB3 ARG A 30 -1.152 5.234 -6.539 1.00 0.94 H new ATOM 0 HG2 ARG A 30 -2.471 3.492 -5.480 1.00 1.79 H new ATOM 0 HG3 ARG A 30 -3.679 3.527 -6.749 1.00 1.79 H new ATOM 0 HD2 ARG A 30 -1.955 2.722 -8.391 1.00 2.30 H new ATOM 0 HD3 ARG A 30 -0.773 2.652 -7.098 1.00 2.30 H new ATOM 0 HE ARG A 30 -3.276 1.071 -6.788 1.00 2.52 H new ATOM 0 HH11 ARG A 30 0.169 1.028 -6.238 1.00 5.19 H new ATOM 0 HH12 ARG A 30 0.306 -0.718 -6.464 1.00 5.19 H new ATOM 0 HH21 ARG A 30 -2.979 -1.137 -7.636 1.00 4.24 H new ATOM 0 HH22 ARG A 30 -1.446 -1.921 -7.243 1.00 4.24 H new ATOM 589 N ARG A 31 -2.372 7.108 -4.401 1.00 0.51 N ATOM 590 CA ARG A 31 -2.510 7.479 -3.000 1.00 0.55 C ATOM 591 C ARG A 31 -3.904 8.027 -2.677 1.00 0.61 C ATOM 592 O ARG A 31 -4.500 7.557 -1.713 1.00 0.62 O ATOM 593 CB ARG A 31 -1.403 8.441 -2.568 1.00 0.83 C ATOM 594 CG ARG A 31 -0.245 7.602 -2.023 1.00 0.97 C ATOM 595 CD ARG A 31 0.974 8.473 -1.759 1.00 1.53 C ATOM 596 NE ARG A 31 1.759 8.656 -2.983 1.00 2.73 N ATOM 597 CZ ARG A 31 2.239 9.814 -3.461 1.00 3.89 C ATOM 598 NH1 ARG A 31 2.034 10.977 -2.819 1.00 4.48 N ATOM 599 NH2 ARG A 31 2.941 9.783 -4.602 1.00 5.15 N ATOM 0 H ARG A 31 -1.601 7.567 -4.885 1.00 0.51 H new ATOM 0 HA ARG A 31 -2.397 6.566 -2.415 1.00 0.55 H new ATOM 0 HB2 ARG A 31 -1.072 9.047 -3.411 1.00 0.83 H new ATOM 0 HB3 ARG A 31 -1.769 9.128 -1.806 1.00 0.83 H new ATOM 0 HG2 ARG A 31 -0.551 7.107 -1.101 1.00 0.97 H new ATOM 0 HG3 ARG A 31 0.010 6.818 -2.736 1.00 0.97 H new ATOM 0 HD2 ARG A 31 0.657 9.443 -1.377 1.00 1.53 H new ATOM 0 HD3 ARG A 31 1.594 8.014 -0.989 1.00 1.53 H new ATOM 0 HE ARG A 31 1.961 7.817 -3.527 1.00 2.73 H new ATOM 0 HH11 ARG A 31 1.503 10.992 -1.948 1.00 4.48 H new ATOM 0 HH12 ARG A 31 2.409 11.844 -3.203 1.00 4.48 H new ATOM 0 HH21 ARG A 31 3.097 8.896 -5.081 1.00 5.15 H new ATOM 0 HH22 ARG A 31 3.319 10.646 -4.992 1.00 5.15 H new ATOM 613 N ILE A 32 -4.452 8.967 -3.454 1.00 0.77 N ATOM 614 CA ILE A 32 -5.821 9.438 -3.225 1.00 0.96 C ATOM 615 C ILE A 32 -6.787 8.245 -3.201 1.00 0.84 C ATOM 616 O ILE A 32 -7.464 8.003 -2.198 1.00 0.80 O ATOM 617 CB ILE A 32 -6.244 10.502 -4.266 1.00 1.39 C ATOM 618 CG1 ILE A 32 -5.439 11.798 -4.077 1.00 1.73 C ATOM 619 CG2 ILE A 32 -7.741 10.828 -4.152 1.00 1.41 C ATOM 620 CD1 ILE A 32 -5.661 12.801 -5.217 1.00 3.53 C ATOM 0 H ILE A 32 -3.975 9.412 -4.238 1.00 0.77 H new ATOM 0 HA ILE A 32 -5.859 9.929 -2.253 1.00 0.96 H new ATOM 0 HB ILE A 32 -6.043 10.085 -5.253 1.00 1.39 H new ATOM 0 HG12 ILE A 32 -5.719 12.261 -3.131 1.00 1.73 H new ATOM 0 HG13 ILE A 32 -4.378 11.556 -4.012 1.00 1.73 H new ATOM 0 HG21 ILE A 32 -8.008 11.578 -4.896 1.00 1.41 H new ATOM 0 HG22 ILE A 32 -8.324 9.923 -4.324 1.00 1.41 H new ATOM 0 HG23 ILE A 32 -7.954 11.214 -3.155 1.00 1.41 H new ATOM 0 HD11 ILE A 32 -5.069 13.698 -5.033 1.00 3.53 H new ATOM 0 HD12 ILE A 32 -5.355 12.352 -6.162 1.00 3.53 H new ATOM 0 HD13 ILE A 32 -6.717 13.067 -5.267 1.00 3.53 H new ATOM 632 N GLU A 33 -6.876 7.512 -4.314 1.00 0.90 N ATOM 633 CA GLU A 33 -7.936 6.524 -4.462 1.00 0.95 C ATOM 634 C GLU A 33 -7.795 5.385 -3.446 1.00 0.87 C ATOM 635 O GLU A 33 -8.791 4.956 -2.870 1.00 0.96 O ATOM 636 CB GLU A 33 -8.086 6.081 -5.926 1.00 1.10 C ATOM 637 CG GLU A 33 -6.904 5.262 -6.446 1.00 1.93 C ATOM 638 CD GLU A 33 -6.821 5.210 -7.971 1.00 2.46 C ATOM 639 OE1 GLU A 33 -7.753 5.705 -8.649 1.00 2.49 O ATOM 640 OE2 GLU A 33 -5.775 4.746 -8.469 1.00 3.85 O ATOM 0 H GLU A 33 -6.239 7.584 -5.108 1.00 0.90 H new ATOM 0 HA GLU A 33 -8.889 6.990 -4.214 1.00 0.95 H new ATOM 0 HB2 GLU A 33 -8.997 5.491 -6.026 1.00 1.10 H new ATOM 0 HB3 GLU A 33 -8.208 6.964 -6.553 1.00 1.10 H new ATOM 0 HG2 GLU A 33 -5.979 5.685 -6.054 1.00 1.93 H new ATOM 0 HG3 GLU A 33 -6.979 4.246 -6.059 1.00 1.93 H new ATOM 647 N ILE A 34 -6.567 4.923 -3.182 1.00 0.76 N ATOM 648 CA ILE A 34 -6.327 3.825 -2.257 1.00 0.70 C ATOM 649 C ILE A 34 -6.638 4.290 -0.831 1.00 0.61 C ATOM 650 O ILE A 34 -7.345 3.602 -0.088 1.00 0.62 O ATOM 651 CB ILE A 34 -4.901 3.268 -2.459 1.00 0.71 C ATOM 652 CG1 ILE A 34 -4.775 1.817 -1.980 1.00 0.97 C ATOM 653 CG2 ILE A 34 -3.820 4.116 -1.780 1.00 1.01 C ATOM 654 CD1 ILE A 34 -3.434 1.219 -2.414 1.00 1.36 C ATOM 0 H ILE A 34 -5.720 5.302 -3.605 1.00 0.76 H new ATOM 0 HA ILE A 34 -6.995 2.987 -2.455 1.00 0.70 H new ATOM 0 HB ILE A 34 -4.736 3.307 -3.536 1.00 0.71 H new ATOM 0 HG12 ILE A 34 -4.862 1.778 -0.894 1.00 0.97 H new ATOM 0 HG13 ILE A 34 -5.593 1.222 -2.387 1.00 0.97 H new ATOM 0 HG21 ILE A 34 -2.842 3.671 -1.960 1.00 1.01 H new ATOM 0 HG22 ILE A 34 -3.840 5.126 -2.189 1.00 1.01 H new ATOM 0 HG23 ILE A 34 -4.009 4.155 -0.707 1.00 1.01 H new ATOM 0 HD11 ILE A 34 -3.365 0.189 -2.064 1.00 1.36 H new ATOM 0 HD12 ILE A 34 -3.362 1.238 -3.501 1.00 1.36 H new ATOM 0 HD13 ILE A 34 -2.619 1.803 -1.986 1.00 1.36 H new ATOM 666 N ALA A 35 -6.157 5.488 -0.468 1.00 0.57 N ATOM 667 CA ALA A 35 -6.413 6.098 0.825 1.00 0.57 C ATOM 668 C ALA A 35 -7.908 6.090 1.103 1.00 0.63 C ATOM 669 O ALA A 35 -8.339 5.551 2.122 1.00 0.75 O ATOM 670 CB ALA A 35 -5.868 7.528 0.853 1.00 0.59 C ATOM 0 H ALA A 35 -5.573 6.060 -1.079 1.00 0.57 H new ATOM 0 HA ALA A 35 -5.905 5.525 1.601 1.00 0.57 H new ATOM 0 HB1 ALA A 35 -6.066 7.974 1.828 1.00 0.59 H new ATOM 0 HB2 ALA A 35 -4.793 7.511 0.674 1.00 0.59 H new ATOM 0 HB3 ALA A 35 -6.356 8.119 0.078 1.00 0.59 H new ATOM 676 N HIS A 36 -8.699 6.639 0.173 1.00 0.61 N ATOM 677 CA HIS A 36 -10.132 6.780 0.384 1.00 0.67 C ATOM 678 C HIS A 36 -10.909 5.545 -0.081 1.00 0.86 C ATOM 679 O HIS A 36 -12.114 5.631 -0.309 1.00 1.65 O ATOM 680 CB HIS A 36 -10.649 8.094 -0.218 1.00 0.72 C ATOM 681 CG HIS A 36 -10.756 8.129 -1.720 1.00 1.65 C ATOM 682 ND1 HIS A 36 -11.475 7.254 -2.502 1.00 3.37 N ATOM 683 CD2 HIS A 36 -10.336 9.150 -2.527 1.00 2.16 C ATOM 684 CE1 HIS A 36 -11.458 7.725 -3.760 1.00 4.36 C ATOM 685 NE2 HIS A 36 -10.780 8.883 -3.825 1.00 3.62 N ATOM 0 H HIS A 36 -8.367 6.989 -0.726 1.00 0.61 H new ATOM 0 HA HIS A 36 -10.311 6.840 1.457 1.00 0.67 H new ATOM 0 HB2 HIS A 36 -11.633 8.302 0.203 1.00 0.72 H new ATOM 0 HB3 HIS A 36 -9.989 8.902 0.099 1.00 0.72 H new ATOM 0 HD1 HIS A 36 -11.937 6.402 -2.184 1.00 3.37 H new ATOM 0 HD2 HIS A 36 -9.762 10.011 -2.216 1.00 2.16 H new ATOM 0 HE1 HIS A 36 -11.925 7.239 -4.604 1.00 4.36 H new ATOM 693 N ALA A 37 -10.229 4.407 -0.237 1.00 0.84 N ATOM 694 CA ALA A 37 -10.849 3.114 -0.436 1.00 0.95 C ATOM 695 C ALA A 37 -10.683 2.309 0.847 1.00 0.98 C ATOM 696 O ALA A 37 -11.664 1.832 1.411 1.00 1.25 O ATOM 697 CB ALA A 37 -10.216 2.415 -1.641 1.00 0.96 C ATOM 0 H ALA A 37 -9.210 4.368 -0.227 1.00 0.84 H new ATOM 0 HA ALA A 37 -11.913 3.217 -0.651 1.00 0.95 H new ATOM 0 HB1 ALA A 37 -10.686 1.442 -1.786 1.00 0.96 H new ATOM 0 HB2 ALA A 37 -10.361 3.025 -2.533 1.00 0.96 H new ATOM 0 HB3 ALA A 37 -9.149 2.279 -1.464 1.00 0.96 H new ATOM 703 N LEU A 38 -9.439 2.173 1.316 1.00 0.83 N ATOM 704 CA LEU A 38 -9.131 1.367 2.491 1.00 1.06 C ATOM 705 C LEU A 38 -9.198 2.182 3.790 1.00 1.19 C ATOM 706 O LEU A 38 -9.098 1.590 4.863 1.00 2.08 O ATOM 707 CB LEU A 38 -7.760 0.698 2.319 1.00 1.21 C ATOM 708 CG LEU A 38 -7.666 -0.463 1.301 1.00 1.14 C ATOM 709 CD1 LEU A 38 -8.981 -0.879 0.626 1.00 2.17 C ATOM 710 CD2 LEU A 38 -6.628 -0.141 0.224 1.00 1.16 C ATOM 0 H LEU A 38 -8.625 2.617 0.892 1.00 0.83 H new ATOM 0 HA LEU A 38 -9.893 0.593 2.577 1.00 1.06 H new ATOM 0 HB2 LEU A 38 -7.044 1.465 2.025 1.00 1.21 H new ATOM 0 HB3 LEU A 38 -7.443 0.322 3.292 1.00 1.21 H new ATOM 0 HG LEU A 38 -7.369 -1.321 1.904 1.00 1.14 H new ATOM 0 HD11 LEU A 38 -8.791 -1.700 -0.065 1.00 2.17 H new ATOM 0 HD12 LEU A 38 -9.694 -1.201 1.385 1.00 2.17 H new ATOM 0 HD13 LEU A 38 -9.393 -0.031 0.078 1.00 2.17 H new ATOM 0 HD21 LEU A 38 -6.572 -0.966 -0.486 1.00 1.16 H new ATOM 0 HD22 LEU A 38 -6.918 0.769 -0.300 1.00 1.16 H new ATOM 0 HD23 LEU A 38 -5.653 0.004 0.690 1.00 1.16 H new ATOM 722 N CYS A 39 -9.363 3.510 3.708 1.00 0.77 N ATOM 723 CA CYS A 39 -9.553 4.434 4.833 1.00 0.73 C ATOM 724 C CYS A 39 -8.216 4.769 5.493 1.00 0.70 C ATOM 725 O CYS A 39 -8.114 4.821 6.718 1.00 0.88 O ATOM 726 CB CYS A 39 -10.585 3.936 5.866 1.00 0.97 C ATOM 727 SG CYS A 39 -12.178 3.564 5.093 1.00 2.58 S ATOM 0 H CYS A 39 -9.368 3.992 2.809 1.00 0.77 H new ATOM 0 HA CYS A 39 -9.972 5.349 4.414 1.00 0.73 H new ATOM 0 HB2 CYS A 39 -10.203 3.043 6.361 1.00 0.97 H new ATOM 0 HB3 CYS A 39 -10.723 4.694 6.637 1.00 0.97 H new ATOM 0 HG CYS A 39 -13.013 3.147 5.998 1.00 2.58 H new ATOM 733 N LEU A 40 -7.183 4.990 4.674 1.00 0.60 N ATOM 734 CA LEU A 40 -5.805 5.223 5.095 1.00 0.62 C ATOM 735 C LEU A 40 -5.368 6.636 4.691 1.00 0.62 C ATOM 736 O LEU A 40 -6.151 7.390 4.120 1.00 0.62 O ATOM 737 CB LEU A 40 -4.932 4.121 4.467 1.00 0.68 C ATOM 738 CG LEU A 40 -4.788 2.840 5.314 1.00 0.70 C ATOM 739 CD1 LEU A 40 -5.957 2.491 6.236 1.00 1.02 C ATOM 740 CD2 LEU A 40 -4.498 1.653 4.393 1.00 0.84 C ATOM 0 H LEU A 40 -7.292 5.012 3.660 1.00 0.60 H new ATOM 0 HA LEU A 40 -5.701 5.171 6.179 1.00 0.62 H new ATOM 0 HB2 LEU A 40 -5.354 3.852 3.498 1.00 0.68 H new ATOM 0 HB3 LEU A 40 -3.938 4.528 4.280 1.00 0.68 H new ATOM 0 HG LEU A 40 -3.962 3.054 5.992 1.00 0.70 H new ATOM 0 HD11 LEU A 40 -5.733 1.571 6.775 1.00 1.02 H new ATOM 0 HD12 LEU A 40 -6.112 3.301 6.949 1.00 1.02 H new ATOM 0 HD13 LEU A 40 -6.860 2.352 5.642 1.00 1.02 H new ATOM 0 HD21 LEU A 40 -4.396 0.746 4.989 1.00 0.84 H new ATOM 0 HD22 LEU A 40 -5.319 1.532 3.686 1.00 0.84 H new ATOM 0 HD23 LEU A 40 -3.572 1.834 3.847 1.00 0.84 H new ATOM 752 N THR A 41 -4.122 7.009 5.008 1.00 0.73 N ATOM 753 CA THR A 41 -3.516 8.285 4.639 1.00 0.77 C ATOM 754 C THR A 41 -2.147 7.997 4.025 1.00 0.67 C ATOM 755 O THR A 41 -1.564 6.947 4.297 1.00 0.76 O ATOM 756 CB THR A 41 -3.381 9.186 5.875 1.00 0.98 C ATOM 757 OG1 THR A 41 -2.760 8.481 6.931 1.00 1.16 O ATOM 758 CG2 THR A 41 -4.743 9.696 6.345 1.00 1.22 C ATOM 0 H THR A 41 -3.493 6.411 5.544 1.00 0.73 H new ATOM 0 HA THR A 41 -4.142 8.809 3.917 1.00 0.77 H new ATOM 0 HB THR A 41 -2.767 10.041 5.591 1.00 0.98 H new ATOM 0 HG1 THR A 41 -2.678 9.067 7.712 1.00 1.16 H new ATOM 0 HG21 THR A 41 -4.611 10.331 7.221 1.00 1.22 H new ATOM 0 HG22 THR A 41 -5.211 10.272 5.547 1.00 1.22 H new ATOM 0 HG23 THR A 41 -5.379 8.849 6.602 1.00 1.22 H new ATOM 766 N GLU A 42 -1.625 8.908 3.198 1.00 0.67 N ATOM 767 CA GLU A 42 -0.457 8.619 2.378 1.00 0.65 C ATOM 768 C GLU A 42 0.779 8.338 3.225 1.00 0.60 C ATOM 769 O GLU A 42 1.614 7.529 2.836 1.00 0.67 O ATOM 770 CB GLU A 42 -0.199 9.670 1.294 1.00 1.12 C ATOM 771 CG GLU A 42 -0.046 11.128 1.740 1.00 1.65 C ATOM 772 CD GLU A 42 0.436 12.025 0.593 1.00 2.64 C ATOM 773 OE1 GLU A 42 0.936 11.486 -0.427 1.00 3.47 O ATOM 774 OE2 GLU A 42 0.305 13.253 0.754 1.00 3.51 O ATOM 0 H GLU A 42 -1.997 9.851 3.083 1.00 0.67 H new ATOM 0 HA GLU A 42 -0.689 7.701 1.839 1.00 0.65 H new ATOM 0 HB2 GLU A 42 0.707 9.386 0.760 1.00 1.12 H new ATOM 0 HB3 GLU A 42 -1.019 9.622 0.578 1.00 1.12 H new ATOM 0 HG2 GLU A 42 -1.002 11.496 2.113 1.00 1.65 H new ATOM 0 HG3 GLU A 42 0.662 11.183 2.567 1.00 1.65 H new ATOM 781 N ARG A 43 0.877 8.966 4.399 1.00 0.60 N ATOM 782 CA ARG A 43 1.900 8.629 5.380 1.00 0.60 C ATOM 783 C ARG A 43 1.843 7.137 5.730 1.00 0.55 C ATOM 784 O ARG A 43 2.867 6.455 5.752 1.00 0.60 O ATOM 785 CB ARG A 43 1.776 9.537 6.619 1.00 0.71 C ATOM 786 CG ARG A 43 0.393 9.513 7.294 1.00 2.19 C ATOM 787 CD ARG A 43 0.272 10.585 8.383 1.00 2.88 C ATOM 788 NE ARG A 43 1.115 10.276 9.550 1.00 3.16 N ATOM 789 CZ ARG A 43 1.193 11.035 10.657 1.00 3.67 C ATOM 790 NH1 ARG A 43 0.513 12.185 10.725 1.00 4.18 N ATOM 791 NH2 ARG A 43 1.945 10.639 11.691 1.00 4.25 N ATOM 0 H ARG A 43 0.252 9.717 4.691 1.00 0.60 H new ATOM 0 HA ARG A 43 2.884 8.812 4.949 1.00 0.60 H new ATOM 0 HB2 ARG A 43 2.528 9.238 7.349 1.00 0.71 H new ATOM 0 HB3 ARG A 43 2.006 10.562 6.327 1.00 0.71 H new ATOM 0 HG2 ARG A 43 -0.381 9.669 6.543 1.00 2.19 H new ATOM 0 HG3 ARG A 43 0.219 8.530 7.731 1.00 2.19 H new ATOM 0 HD2 ARG A 43 0.559 11.553 7.973 1.00 2.88 H new ATOM 0 HD3 ARG A 43 -0.768 10.668 8.698 1.00 2.88 H new ATOM 0 HE ARG A 43 1.679 9.427 9.516 1.00 3.16 H new ATOM 0 HH11 ARG A 43 -0.063 12.484 9.938 1.00 4.18 H new ATOM 0 HH12 ARG A 43 0.570 12.763 11.564 1.00 4.18 H new ATOM 0 HH21 ARG A 43 2.460 9.760 11.640 1.00 4.25 H new ATOM 0 HH22 ARG A 43 2.003 11.216 12.530 1.00 4.25 H new ATOM 805 N GLN A 44 0.638 6.623 5.986 1.00 0.53 N ATOM 806 CA GLN A 44 0.455 5.250 6.438 1.00 0.53 C ATOM 807 C GLN A 44 0.663 4.305 5.252 1.00 0.48 C ATOM 808 O GLN A 44 1.319 3.270 5.378 1.00 0.48 O ATOM 809 CB GLN A 44 -0.900 5.125 7.159 1.00 0.75 C ATOM 810 CG GLN A 44 -1.668 3.820 6.926 1.00 1.11 C ATOM 811 CD GLN A 44 -0.971 2.548 7.418 1.00 2.44 C ATOM 812 OE1 GLN A 44 -0.238 2.557 8.404 1.00 3.60 O ATOM 813 NE2 GLN A 44 -1.219 1.431 6.740 1.00 3.62 N ATOM 0 H GLN A 44 -0.231 7.147 5.885 1.00 0.53 H new ATOM 0 HA GLN A 44 1.198 4.957 7.179 1.00 0.53 H new ATOM 0 HB2 GLN A 44 -0.731 5.237 8.230 1.00 0.75 H new ATOM 0 HB3 GLN A 44 -1.533 5.956 6.847 1.00 0.75 H new ATOM 0 HG2 GLN A 44 -2.637 3.896 7.419 1.00 1.11 H new ATOM 0 HG3 GLN A 44 -1.861 3.718 5.858 1.00 1.11 H new ATOM 0 HE21 GLN A 44 -1.832 1.455 5.925 1.00 3.62 H new ATOM 0 HE22 GLN A 44 -0.796 0.551 7.035 1.00 3.62 H new ATOM 822 N ILE A 45 0.147 4.696 4.084 1.00 0.47 N ATOM 823 CA ILE A 45 0.369 3.960 2.851 1.00 0.47 C ATOM 824 C ILE A 45 1.873 3.850 2.611 1.00 0.44 C ATOM 825 O ILE A 45 2.362 2.767 2.308 1.00 0.50 O ATOM 826 CB ILE A 45 -0.349 4.640 1.671 1.00 0.62 C ATOM 827 CG1 ILE A 45 -1.883 4.617 1.763 1.00 0.93 C ATOM 828 CG2 ILE A 45 0.088 4.034 0.340 1.00 0.65 C ATOM 829 CD1 ILE A 45 -2.511 3.230 1.639 1.00 1.15 C ATOM 0 H ILE A 45 -0.433 5.528 3.973 1.00 0.47 H new ATOM 0 HA ILE A 45 -0.050 2.957 2.937 1.00 0.47 H new ATOM 0 HB ILE A 45 -0.048 5.686 1.727 1.00 0.62 H new ATOM 0 HG12 ILE A 45 -2.182 5.052 2.716 1.00 0.93 H new ATOM 0 HG13 ILE A 45 -2.290 5.256 0.979 1.00 0.93 H new ATOM 0 HG21 ILE A 45 -0.435 4.533 -0.476 1.00 0.65 H new ATOM 0 HG22 ILE A 45 1.163 4.165 0.216 1.00 0.65 H new ATOM 0 HG23 ILE A 45 -0.152 2.971 0.328 1.00 0.65 H new ATOM 0 HD11 ILE A 45 -3.595 3.313 1.716 1.00 1.15 H new ATOM 0 HD12 ILE A 45 -2.248 2.796 0.674 1.00 1.15 H new ATOM 0 HD13 ILE A 45 -2.139 2.589 2.438 1.00 1.15 H new ATOM 841 N LYS A 46 2.613 4.949 2.763 1.00 0.46 N ATOM 842 CA LYS A 46 4.059 4.943 2.649 1.00 0.55 C ATOM 843 C LYS A 46 4.675 3.950 3.629 1.00 0.57 C ATOM 844 O LYS A 46 5.382 3.052 3.189 1.00 0.66 O ATOM 845 CB LYS A 46 4.619 6.360 2.820 1.00 0.66 C ATOM 846 CG LYS A 46 4.541 7.080 1.462 1.00 1.48 C ATOM 847 CD LYS A 46 4.930 8.563 1.515 1.00 2.62 C ATOM 848 CE LYS A 46 6.415 8.762 1.857 1.00 2.52 C ATOM 849 NZ LYS A 46 6.832 10.173 1.720 1.00 3.77 N ATOM 0 H LYS A 46 2.219 5.867 2.969 1.00 0.46 H new ATOM 0 HA LYS A 46 4.333 4.610 1.648 1.00 0.55 H new ATOM 0 HB2 LYS A 46 4.048 6.905 3.572 1.00 0.66 H new ATOM 0 HB3 LYS A 46 5.651 6.321 3.170 1.00 0.66 H new ATOM 0 HG2 LYS A 46 5.194 6.569 0.754 1.00 1.48 H new ATOM 0 HG3 LYS A 46 3.525 6.996 1.076 1.00 1.48 H new ATOM 0 HD2 LYS A 46 4.715 9.028 0.553 1.00 2.62 H new ATOM 0 HD3 LYS A 46 4.316 9.071 2.259 1.00 2.62 H new ATOM 0 HE2 LYS A 46 6.600 8.427 2.878 1.00 2.52 H new ATOM 0 HE3 LYS A 46 7.024 8.139 1.202 1.00 2.52 H new ATOM 0 HZ1 LYS A 46 7.840 10.262 1.960 1.00 3.77 H new ATOM 0 HZ2 LYS A 46 6.681 10.486 0.740 1.00 3.77 H new ATOM 0 HZ3 LYS A 46 6.269 10.765 2.364 1.00 3.77 H new ATOM 863 N ILE A 47 4.414 4.093 4.932 1.00 0.59 N ATOM 864 CA ILE A 47 4.865 3.125 5.940 1.00 0.66 C ATOM 865 C ILE A 47 4.666 1.673 5.466 1.00 0.59 C ATOM 866 O ILE A 47 5.629 0.899 5.431 1.00 0.70 O ATOM 867 CB ILE A 47 4.233 3.418 7.325 1.00 0.70 C ATOM 868 CG1 ILE A 47 5.154 4.306 8.185 1.00 0.92 C ATOM 869 CG2 ILE A 47 3.955 2.150 8.154 1.00 1.04 C ATOM 870 CD1 ILE A 47 5.316 5.733 7.663 1.00 1.43 C ATOM 0 H ILE A 47 3.888 4.877 5.317 1.00 0.59 H new ATOM 0 HA ILE A 47 5.941 3.245 6.068 1.00 0.66 H new ATOM 0 HB ILE A 47 3.291 3.916 7.094 1.00 0.70 H new ATOM 0 HG12 ILE A 47 4.758 4.345 9.200 1.00 0.92 H new ATOM 0 HG13 ILE A 47 6.137 3.839 8.245 1.00 0.92 H new ATOM 0 HG21 ILE A 47 3.513 2.430 9.110 1.00 1.04 H new ATOM 0 HG22 ILE A 47 3.265 1.504 7.611 1.00 1.04 H new ATOM 0 HG23 ILE A 47 4.890 1.617 8.328 1.00 1.04 H new ATOM 0 HD11 ILE A 47 5.979 6.290 8.326 1.00 1.43 H new ATOM 0 HD12 ILE A 47 5.743 5.707 6.660 1.00 1.43 H new ATOM 0 HD13 ILE A 47 4.342 6.221 7.630 1.00 1.43 H new ATOM 882 N TRP A 48 3.442 1.289 5.082 1.00 0.44 N ATOM 883 CA TRP A 48 3.197 -0.095 4.688 1.00 0.41 C ATOM 884 C TRP A 48 3.946 -0.425 3.388 1.00 0.49 C ATOM 885 O TRP A 48 4.698 -1.395 3.359 1.00 0.57 O ATOM 886 CB TRP A 48 1.697 -0.422 4.647 1.00 0.33 C ATOM 887 CG TRP A 48 1.356 -1.885 4.516 1.00 0.36 C ATOM 888 CD1 TRP A 48 1.093 -2.744 5.530 1.00 0.45 C ATOM 889 CD2 TRP A 48 1.219 -2.675 3.299 1.00 0.38 C ATOM 890 NE1 TRP A 48 0.798 -3.995 5.019 1.00 0.54 N ATOM 891 CE2 TRP A 48 0.873 -4.023 3.643 1.00 0.49 C ATOM 892 CE3 TRP A 48 1.237 -2.354 1.928 1.00 0.40 C ATOM 893 CZ2 TRP A 48 0.622 -5.008 2.668 1.00 0.56 C ATOM 894 CZ3 TRP A 48 1.061 -3.347 0.960 1.00 0.46 C ATOM 895 CH2 TRP A 48 0.801 -4.660 1.332 1.00 0.52 C ATOM 0 H TRP A 48 2.628 1.902 5.037 1.00 0.44 H new ATOM 0 HA TRP A 48 3.605 -0.755 5.453 1.00 0.41 H new ATOM 0 HB2 TRP A 48 1.234 -0.039 5.556 1.00 0.33 H new ATOM 0 HB3 TRP A 48 1.249 0.114 3.811 1.00 0.33 H new ATOM 0 HD1 TRP A 48 1.111 -2.490 6.580 1.00 0.45 H new ATOM 0 HE1 TRP A 48 0.554 -4.802 5.593 1.00 0.54 H new ATOM 0 HE3 TRP A 48 1.388 -1.330 1.621 1.00 0.40 H new ATOM 0 HZ2 TRP A 48 0.301 -6.001 2.948 1.00 0.56 H new ATOM 0 HZ3 TRP A 48 1.128 -3.091 -0.087 1.00 0.46 H new ATOM 0 HH2 TRP A 48 0.737 -5.424 0.571 1.00 0.52 H new ATOM 906 N PHE A 49 3.821 0.405 2.342 1.00 0.49 N ATOM 907 CA PHE A 49 4.555 0.247 1.083 1.00 0.56 C ATOM 908 C PHE A 49 6.081 0.231 1.304 1.00 0.63 C ATOM 909 O PHE A 49 6.788 -0.313 0.460 1.00 0.81 O ATOM 910 CB PHE A 49 4.148 1.282 0.000 1.00 0.55 C ATOM 911 CG PHE A 49 2.904 0.966 -0.841 1.00 0.59 C ATOM 912 CD1 PHE A 49 1.681 0.717 -0.187 1.00 0.58 C ATOM 913 CD2 PHE A 49 2.938 0.970 -2.249 1.00 0.81 C ATOM 914 CE1 PHE A 49 0.525 0.395 -0.920 1.00 0.72 C ATOM 915 CE2 PHE A 49 1.776 0.659 -2.985 1.00 0.98 C ATOM 916 CZ PHE A 49 0.580 0.324 -2.320 1.00 0.90 C ATOM 0 H PHE A 49 3.199 1.214 2.349 1.00 0.49 H new ATOM 0 HA PHE A 49 4.265 -0.729 0.694 1.00 0.56 H new ATOM 0 HB2 PHE A 49 3.988 2.241 0.493 1.00 0.55 H new ATOM 0 HB3 PHE A 49 4.991 1.409 -0.679 1.00 0.55 H new ATOM 0 HD1 PHE A 49 1.631 0.774 0.890 1.00 0.58 H new ATOM 0 HD2 PHE A 49 3.855 1.212 -2.766 1.00 0.81 H new ATOM 0 HE1 PHE A 49 -0.405 0.202 -0.405 1.00 0.72 H new ATOM 0 HE2 PHE A 49 1.803 0.678 -4.064 1.00 0.98 H new ATOM 0 HZ PHE A 49 -0.288 0.015 -2.884 1.00 0.90 H new ATOM 926 N GLN A 50 6.602 0.807 2.396 1.00 0.65 N ATOM 927 CA GLN A 50 8.020 0.818 2.744 1.00 0.73 C ATOM 928 C GLN A 50 8.445 -0.544 3.296 1.00 0.76 C ATOM 929 O GLN A 50 9.335 -1.173 2.725 1.00 0.80 O ATOM 930 CB GLN A 50 8.327 1.978 3.710 1.00 0.79 C ATOM 931 CG GLN A 50 9.820 2.147 4.038 1.00 0.91 C ATOM 932 CD GLN A 50 10.342 1.131 5.052 1.00 2.53 C ATOM 933 OE1 GLN A 50 11.166 0.283 4.714 1.00 3.94 O ATOM 934 NE2 GLN A 50 9.861 1.211 6.291 1.00 3.21 N ATOM 0 H GLN A 50 6.024 1.293 3.081 1.00 0.65 H new ATOM 0 HA GLN A 50 8.612 0.992 1.846 1.00 0.73 H new ATOM 0 HB2 GLN A 50 7.955 2.906 3.276 1.00 0.79 H new ATOM 0 HB3 GLN A 50 7.778 1.818 4.638 1.00 0.79 H new ATOM 0 HG2 GLN A 50 10.398 2.059 3.118 1.00 0.91 H new ATOM 0 HG3 GLN A 50 9.987 3.152 4.425 1.00 0.91 H new ATOM 0 HE21 GLN A 50 9.178 1.931 6.528 1.00 3.21 H new ATOM 0 HE22 GLN A 50 10.175 0.552 7.004 1.00 3.21 H new ATOM 943 N ASN A 51 7.820 -1.016 4.380 1.00 0.79 N ATOM 944 CA ASN A 51 8.127 -2.346 4.921 1.00 0.80 C ATOM 945 C ASN A 51 7.892 -3.401 3.848 1.00 0.79 C ATOM 946 O ASN A 51 8.768 -4.216 3.574 1.00 0.84 O ATOM 947 CB ASN A 51 7.284 -2.651 6.168 1.00 0.79 C ATOM 948 CG ASN A 51 8.083 -2.434 7.448 1.00 1.90 C ATOM 949 OD1 ASN A 51 9.012 -3.181 7.731 1.00 2.99 O ATOM 950 ND2 ASN A 51 7.738 -1.418 8.232 1.00 2.72 N ATOM 0 H ASN A 51 7.105 -0.503 4.896 1.00 0.79 H new ATOM 0 HA ASN A 51 9.175 -2.363 5.221 1.00 0.80 H new ATOM 0 HB2 ASN A 51 6.401 -2.013 6.176 1.00 0.79 H new ATOM 0 HB3 ASN A 51 6.932 -3.682 6.128 1.00 0.79 H new ATOM 0 HD21 ASN A 51 8.251 -1.243 9.096 1.00 2.72 H new ATOM 0 HD22 ASN A 51 6.960 -0.813 7.970 1.00 2.72 H new ATOM 957 N ARG A 52 6.741 -3.338 3.182 1.00 0.77 N ATOM 958 CA ARG A 52 6.403 -4.145 2.037 1.00 0.77 C ATOM 959 C ARG A 52 7.441 -4.054 0.902 1.00 0.95 C ATOM 960 O ARG A 52 7.512 -4.944 0.057 1.00 1.38 O ATOM 961 CB ARG A 52 5.010 -3.696 1.643 1.00 0.87 C ATOM 962 CG ARG A 52 4.384 -4.666 0.670 1.00 0.91 C ATOM 963 CD ARG A 52 4.469 -4.103 -0.735 1.00 2.36 C ATOM 964 NE ARG A 52 3.598 -2.947 -0.820 1.00 3.65 N ATOM 965 CZ ARG A 52 3.296 -2.314 -1.958 1.00 5.28 C ATOM 966 NH1 ARG A 52 4.292 -1.832 -2.704 1.00 6.60 N ATOM 967 NH2 ARG A 52 2.029 -2.195 -2.361 1.00 6.14 N ATOM 0 H ARG A 52 5.996 -2.693 3.445 1.00 0.77 H new ATOM 0 HA ARG A 52 6.416 -5.209 2.272 1.00 0.77 H new ATOM 0 HB2 ARG A 52 4.385 -3.614 2.532 1.00 0.87 H new ATOM 0 HB3 ARG A 52 5.057 -2.704 1.194 1.00 0.87 H new ATOM 0 HG2 ARG A 52 4.896 -5.627 0.719 1.00 0.91 H new ATOM 0 HG3 ARG A 52 3.343 -4.845 0.938 1.00 0.91 H new ATOM 0 HD2 ARG A 52 5.496 -3.822 -0.969 1.00 2.36 H new ATOM 0 HD3 ARG A 52 4.171 -4.857 -1.464 1.00 2.36 H new ATOM 0 HE ARG A 52 3.189 -2.594 0.045 1.00 3.65 H new ATOM 0 HH11 ARG A 52 5.259 -1.950 -2.402 1.00 6.60 H new ATOM 0 HH12 ARG A 52 4.086 -1.345 -3.576 1.00 6.60 H new ATOM 0 HH21 ARG A 52 1.276 -2.590 -1.798 1.00 6.14 H new ATOM 0 HH22 ARG A 52 1.814 -1.709 -3.232 1.00 6.14 H new ATOM 981 N ARG A 53 8.257 -2.992 0.859 1.00 1.17 N ATOM 982 CA ARG A 53 9.348 -2.885 -0.096 1.00 1.29 C ATOM 983 C ARG A 53 10.478 -3.858 0.263 1.00 0.91 C ATOM 984 O ARG A 53 11.193 -4.325 -0.618 1.00 0.88 O ATOM 985 CB ARG A 53 9.878 -1.440 -0.184 1.00 1.92 C ATOM 986 CG ARG A 53 10.214 -1.072 -1.635 1.00 2.22 C ATOM 987 CD ARG A 53 11.123 0.164 -1.760 1.00 3.10 C ATOM 988 NE ARG A 53 10.534 1.369 -1.136 1.00 3.44 N ATOM 989 CZ ARG A 53 10.635 2.645 -1.564 1.00 4.07 C ATOM 990 NH1 ARG A 53 11.202 2.936 -2.743 1.00 4.55 N ATOM 991 NH2 ARG A 53 10.156 3.640 -0.808 1.00 5.07 N ATOM 0 H ARG A 53 8.173 -2.191 1.485 1.00 1.17 H new ATOM 0 HA ARG A 53 8.959 -3.155 -1.078 1.00 1.29 H new ATOM 0 HB2 ARG A 53 9.131 -0.749 0.208 1.00 1.92 H new ATOM 0 HB3 ARG A 53 10.767 -1.335 0.438 1.00 1.92 H new ATOM 0 HG2 ARG A 53 10.701 -1.922 -2.113 1.00 2.22 H new ATOM 0 HG3 ARG A 53 9.287 -0.888 -2.179 1.00 2.22 H new ATOM 0 HD2 ARG A 53 12.085 -0.049 -1.294 1.00 3.10 H new ATOM 0 HD3 ARG A 53 11.317 0.363 -2.814 1.00 3.10 H new ATOM 0 HE ARG A 53 9.990 1.219 -0.286 1.00 3.44 H new ATOM 0 HH11 ARG A 53 11.566 2.187 -3.333 1.00 4.55 H new ATOM 0 HH12 ARG A 53 11.270 3.906 -3.051 1.00 4.55 H new ATOM 0 HH21 ARG A 53 9.716 3.433 0.089 1.00 5.07 H new ATOM 0 HH22 ARG A 53 10.231 4.605 -1.129 1.00 5.07 H new ATOM 1005 N MET A 54 10.723 -4.137 1.546 1.00 0.93 N ATOM 1006 CA MET A 54 11.663 -5.162 1.929 1.00 1.01 C ATOM 1007 C MET A 54 11.005 -6.515 1.599 1.00 1.02 C ATOM 1008 O MET A 54 9.786 -6.647 1.648 1.00 1.06 O ATOM 1009 CB MET A 54 12.049 -4.913 3.398 1.00 1.20 C ATOM 1010 CG MET A 54 12.221 -6.197 4.194 1.00 1.31 C ATOM 1011 SD MET A 54 13.369 -6.109 5.592 1.00 1.77 S ATOM 1012 CE MET A 54 13.328 -7.841 6.104 1.00 3.75 C ATOM 0 H MET A 54 10.276 -3.660 2.329 1.00 0.93 H new ATOM 0 HA MET A 54 12.609 -5.155 1.387 1.00 1.01 H new ATOM 0 HB2 MET A 54 12.978 -4.344 3.432 1.00 1.20 H new ATOM 0 HB3 MET A 54 11.282 -4.299 3.870 1.00 1.20 H new ATOM 0 HG2 MET A 54 11.244 -6.504 4.569 1.00 1.31 H new ATOM 0 HG3 MET A 54 12.562 -6.980 3.516 1.00 1.31 H new ATOM 0 HE1 MET A 54 13.983 -7.982 6.964 1.00 3.75 H new ATOM 0 HE2 MET A 54 12.309 -8.116 6.375 1.00 3.75 H new ATOM 0 HE3 MET A 54 13.667 -8.471 5.282 1.00 3.75 H new ATOM 1022 N LYS A 55 11.820 -7.481 1.164 1.00 1.28 N ATOM 1023 CA LYS A 55 11.403 -8.721 0.511 1.00 1.53 C ATOM 1024 C LYS A 55 11.081 -8.491 -0.976 1.00 1.47 C ATOM 1025 O LYS A 55 10.850 -9.445 -1.713 1.00 1.90 O ATOM 1026 CB LYS A 55 10.391 -9.544 1.347 1.00 1.74 C ATOM 1027 CG LYS A 55 8.927 -9.537 0.873 1.00 2.91 C ATOM 1028 CD LYS A 55 8.593 -10.687 -0.101 1.00 3.64 C ATOM 1029 CE LYS A 55 7.978 -11.932 0.556 1.00 4.28 C ATOM 1030 NZ LYS A 55 8.905 -12.597 1.494 1.00 4.25 N ATOM 0 H LYS A 55 12.833 -7.415 1.263 1.00 1.28 H new ATOM 0 HA LYS A 55 12.251 -9.406 0.482 1.00 1.53 H new ATOM 0 HB2 LYS A 55 10.734 -10.578 1.373 1.00 1.74 H new ATOM 0 HB3 LYS A 55 10.417 -9.174 2.372 1.00 1.74 H new ATOM 0 HG2 LYS A 55 8.271 -9.604 1.741 1.00 2.91 H new ATOM 0 HG3 LYS A 55 8.715 -8.585 0.386 1.00 2.91 H new ATOM 0 HD2 LYS A 55 7.902 -10.314 -0.857 1.00 3.64 H new ATOM 0 HD3 LYS A 55 9.505 -10.981 -0.620 1.00 3.64 H new ATOM 0 HE2 LYS A 55 7.071 -11.646 1.089 1.00 4.28 H new ATOM 0 HE3 LYS A 55 7.683 -12.639 -0.219 1.00 4.28 H new ATOM 0 HZ1 LYS A 55 8.441 -13.430 1.909 1.00 4.25 H new ATOM 0 HZ2 LYS A 55 9.760 -12.896 0.983 1.00 4.25 H new ATOM 0 HZ3 LYS A 55 9.168 -11.934 2.251 1.00 4.25 H new ATOM 1044 N TRP A 56 11.127 -7.238 -1.446 1.00 1.19 N ATOM 1045 CA TRP A 56 11.172 -6.906 -2.860 1.00 1.26 C ATOM 1046 C TRP A 56 12.569 -6.361 -3.168 1.00 1.14 C ATOM 1047 O TRP A 56 13.258 -6.887 -4.038 1.00 1.37 O ATOM 1048 CB TRP A 56 10.023 -5.942 -3.178 1.00 1.45 C ATOM 1049 CG TRP A 56 9.848 -5.473 -4.587 1.00 1.98 C ATOM 1050 CD1 TRP A 56 8.837 -5.828 -5.410 1.00 2.66 C ATOM 1051 CD2 TRP A 56 10.528 -4.376 -5.262 1.00 2.39 C ATOM 1052 NE1 TRP A 56 8.883 -5.070 -6.559 1.00 3.27 N ATOM 1053 CE2 TRP A 56 9.944 -4.199 -6.548 1.00 3.08 C ATOM 1054 CE3 TRP A 56 11.485 -3.425 -4.863 1.00 2.58 C ATOM 1055 CZ2 TRP A 56 10.296 -3.139 -7.391 1.00 3.75 C ATOM 1056 CZ3 TRP A 56 11.708 -2.262 -5.622 1.00 3.42 C ATOM 1057 CH2 TRP A 56 11.013 -2.075 -6.827 1.00 4.00 C ATOM 0 H TRP A 56 11.134 -6.419 -0.838 1.00 1.19 H new ATOM 0 HA TRP A 56 11.021 -7.771 -3.506 1.00 1.26 H new ATOM 0 HB2 TRP A 56 9.094 -6.423 -2.872 1.00 1.45 H new ATOM 0 HB3 TRP A 56 10.148 -5.060 -2.549 1.00 1.45 H new ATOM 0 HD1 TRP A 56 8.103 -6.592 -5.199 1.00 2.66 H new ATOM 0 HE1 TRP A 56 8.212 -5.146 -7.323 1.00 3.27 H new ATOM 0 HE3 TRP A 56 12.056 -3.590 -3.961 1.00 2.58 H new ATOM 0 HZ2 TRP A 56 10.025 -3.141 -8.437 1.00 3.75 H new ATOM 0 HZ3 TRP A 56 12.410 -1.517 -5.279 1.00 3.42 H new ATOM 0 HH2 TRP A 56 11.031 -1.113 -7.318 1.00 4.00 H new