USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot -140:sc= -1.17 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.00262 USER MOD Set 2.1: A 16 TYR OH : rot 80:sc= -1.87 USER MOD Set 2.2: A 19 HIS : no HD1:sc= -3.48! C(o=-5.4!,f=-5.9!) USER MOD Single : A 9 MET CE :methyl 180:sc= -4.69! (180deg=-4.69!) USER MOD Single : A 14 HIS : no HD1:sc= -1.77 X(o=-1.8,f=-2.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.152 K(o=-0.15,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.253 -4.020 -4.468 1.00 0.00 N ATOM 81 CA MET A 9 5.069 -2.592 -4.699 1.00 0.00 C ATOM 82 C MET A 9 3.718 -2.317 -5.351 1.00 0.00 C ATOM 83 O MET A 9 3.363 -2.940 -6.352 1.00 0.00 O ATOM 84 CB MET A 9 6.195 -2.047 -5.580 1.00 0.00 C ATOM 85 CG MET A 9 7.486 -1.784 -4.822 1.00 0.00 C ATOM 86 SD MET A 9 7.588 -0.099 -4.188 1.00 0.00 S ATOM 87 CE MET A 9 5.904 0.157 -3.635 1.00 0.00 C ATOM 0 HA MET A 9 5.096 -2.086 -3.734 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.393 -2.757 -6.383 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.863 -1.120 -6.048 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.565 -2.486 -3.992 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.334 -1.972 -5.480 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.807 1.158 -3.216 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.223 0.050 -4.480 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.655 -0.581 -2.872 1.00 0.00 H new ATOM 97 N PHE A 10 2.969 -1.381 -4.778 1.00 0.00 N ATOM 98 CA PHE A 10 1.656 -1.025 -5.304 1.00 0.00 C ATOM 99 C PHE A 10 1.416 0.478 -5.195 1.00 0.00 C ATOM 100 O PHE A 10 1.446 1.046 -4.103 1.00 0.00 O ATOM 101 CB PHE A 10 0.559 -1.783 -4.553 1.00 0.00 C ATOM 102 CG PHE A 10 0.585 -3.266 -4.792 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.610 -4.045 -4.279 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.414 -3.880 -5.528 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.636 -5.410 -4.497 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.393 -5.244 -5.750 1.00 0.00 C ATOM 107 CZ PHE A 10 0.633 -6.010 -5.232 1.00 0.00 C ATOM 0 H PHE A 10 3.248 -0.855 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 10 1.626 -1.305 -6.357 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.663 -1.593 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.413 -1.391 -4.853 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.397 -3.581 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.220 -3.286 -5.934 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.440 -6.007 -4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.178 -5.710 -6.328 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.651 -7.076 -5.402 1.00 0.00 H new ATOM 117 N VAL A 11 1.180 1.118 -6.336 1.00 0.00 N ATOM 118 CA VAL A 11 0.934 2.555 -6.370 1.00 0.00 C ATOM 119 C VAL A 11 -0.549 2.863 -6.199 1.00 0.00 C ATOM 120 O VAL A 11 -1.386 1.962 -6.210 1.00 0.00 O ATOM 121 CB VAL A 11 1.427 3.177 -7.690 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.662 4.671 -7.522 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.693 2.481 -8.167 1.00 0.00 C ATOM 0 H VAL A 11 1.154 0.664 -7.249 1.00 0.00 H new ATOM 0 HA VAL A 11 1.491 2.991 -5.541 1.00 0.00 H new ATOM 0 HB VAL A 11 0.655 3.037 -8.447 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.010 5.093 -8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.730 5.155 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.414 4.837 -6.751 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.027 2.933 -9.101 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.473 2.587 -7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.487 1.423 -8.330 1.00 0.00 H new ATOM 133 N ALA A 12 -0.867 4.144 -6.041 1.00 0.00 N ATOM 134 CA ALA A 12 -2.250 4.572 -5.869 1.00 0.00 C ATOM 135 C ALA A 12 -2.794 5.195 -7.151 1.00 0.00 C ATOM 136 O ALA A 12 -3.888 4.853 -7.603 1.00 0.00 O ATOM 137 CB ALA A 12 -2.358 5.557 -4.715 1.00 0.00 C ATOM 0 H ALA A 12 -0.186 4.903 -6.029 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.851 3.692 -5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.396 5.868 -4.598 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.016 5.080 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.739 6.430 -4.922 1.00 0.00 H new ATOM 143 N LEU A 13 -2.026 6.110 -7.732 1.00 0.00 N ATOM 144 CA LEU A 13 -2.432 6.781 -8.962 1.00 0.00 C ATOM 145 C LEU A 13 -3.679 7.629 -8.733 1.00 0.00 C ATOM 146 O LEU A 13 -4.473 7.844 -9.649 1.00 0.00 O ATOM 147 CB LEU A 13 -2.696 5.753 -10.063 1.00 0.00 C ATOM 148 CG LEU A 13 -1.581 4.737 -10.315 1.00 0.00 C ATOM 149 CD1 LEU A 13 -0.235 5.437 -10.417 1.00 0.00 C ATOM 150 CD2 LEU A 13 -1.557 3.688 -9.213 1.00 0.00 C ATOM 0 H LEU A 13 -1.119 6.404 -7.371 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.620 7.438 -9.274 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.607 5.208 -9.813 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.890 6.288 -10.993 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.779 4.235 -11.262 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.546 4.699 -10.596 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.257 6.150 -11.242 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.028 5.965 -9.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.758 2.973 -9.408 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.383 4.173 -8.253 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.513 3.165 -9.188 1.00 0.00 H new ATOM 162 N HIS A 14 -3.844 8.111 -7.505 1.00 0.00 N ATOM 163 CA HIS A 14 -4.993 8.939 -7.156 1.00 0.00 C ATOM 164 C HIS A 14 -4.809 9.571 -5.780 1.00 0.00 C ATOM 165 O HIS A 14 -3.966 9.138 -4.993 1.00 0.00 O ATOM 166 CB HIS A 14 -6.274 8.106 -7.180 1.00 0.00 C ATOM 167 CG HIS A 14 -6.940 8.071 -8.521 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.004 9.164 -9.359 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.573 7.065 -9.170 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.648 8.833 -10.464 1.00 0.00 C ATOM 171 NE2 HIS A 14 -8.004 7.564 -10.374 1.00 0.00 N ATOM 0 H HIS A 14 -3.197 7.942 -6.735 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.073 9.736 -7.895 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.041 7.087 -6.873 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.973 8.508 -6.447 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.713 6.057 -8.808 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.849 9.488 -11.299 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.516 7.040 -11.084 1.00 0.00 H new ATOM 180 N THR A 15 -5.602 10.599 -5.495 1.00 0.00 N ATOM 181 CA THR A 15 -5.526 11.293 -4.216 1.00 0.00 C ATOM 182 C THR A 15 -6.760 11.014 -3.365 1.00 0.00 C ATOM 183 O THR A 15 -7.814 11.616 -3.568 1.00 0.00 O ATOM 184 CB THR A 15 -5.382 12.814 -4.409 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.357 13.091 -5.369 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.048 13.497 -3.091 1.00 0.00 C ATOM 0 H THR A 15 -6.305 10.970 -6.134 1.00 0.00 H new ATOM 0 HA THR A 15 -4.641 10.915 -3.704 1.00 0.00 H new ATOM 0 HB THR A 15 -6.333 13.204 -4.771 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.273 14.060 -5.487 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.951 14.571 -3.252 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.845 13.308 -2.371 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.109 13.102 -2.704 1.00 0.00 H new ATOM 194 N TYR A 16 -6.621 10.099 -2.412 1.00 0.00 N ATOM 195 CA TYR A 16 -7.726 9.740 -1.531 1.00 0.00 C ATOM 196 C TYR A 16 -7.454 10.197 -0.101 1.00 0.00 C ATOM 197 O TYR A 16 -6.495 9.754 0.532 1.00 0.00 O ATOM 198 CB TYR A 16 -7.958 8.228 -1.560 1.00 0.00 C ATOM 199 CG TYR A 16 -9.152 7.783 -0.745 1.00 0.00 C ATOM 200 CD1 TYR A 16 -10.433 7.813 -1.280 1.00 0.00 C ATOM 201 CD2 TYR A 16 -8.997 7.334 0.561 1.00 0.00 C ATOM 202 CE1 TYR A 16 -11.527 7.408 -0.539 1.00 0.00 C ATOM 203 CE2 TYR A 16 -10.085 6.925 1.309 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.347 6.965 0.754 1.00 0.00 C ATOM 205 OH TYR A 16 -12.433 6.560 1.497 1.00 0.00 O ATOM 0 H TYR A 16 -5.754 9.593 -2.230 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.622 10.246 -1.890 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.095 7.910 -2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.066 7.725 -1.187 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.577 8.159 -2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.010 7.304 0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.517 7.438 -0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.948 6.576 2.322 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.681 5.646 1.243 1.00 0.00 H new ATOM 215 N SER A 17 -8.305 11.085 0.402 1.00 0.00 N ATOM 216 CA SER A 17 -8.156 11.605 1.756 1.00 0.00 C ATOM 217 C SER A 17 -8.934 10.753 2.754 1.00 0.00 C ATOM 218 O SER A 17 -10.152 10.879 2.876 1.00 0.00 O ATOM 219 CB SER A 17 -8.635 13.056 1.823 1.00 0.00 C ATOM 220 OG SER A 17 -8.051 13.835 0.793 1.00 0.00 O ATOM 0 H SER A 17 -9.105 11.460 -0.108 1.00 0.00 H new ATOM 0 HA SER A 17 -7.099 11.567 2.019 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.721 13.088 1.736 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.381 13.482 2.794 1.00 0.00 H new ATOM 0 HG SER A 17 -8.375 14.758 0.857 1.00 0.00 H new ATOM 226 N ALA A 18 -8.221 9.887 3.465 1.00 0.00 N ATOM 227 CA ALA A 18 -8.843 9.015 4.454 1.00 0.00 C ATOM 228 C ALA A 18 -9.954 9.742 5.206 1.00 0.00 C ATOM 229 O ALA A 18 -9.736 10.815 5.770 1.00 0.00 O ATOM 230 CB ALA A 18 -7.799 8.492 5.429 1.00 0.00 C ATOM 0 H ALA A 18 -7.212 9.770 3.375 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.288 8.170 3.928 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.278 7.842 6.161 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.042 7.928 4.884 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.327 9.330 5.941 1.00 0.00 H new ATOM 236 N HIS A 19 -11.145 9.152 5.209 1.00 0.00 N ATOM 237 CA HIS A 19 -12.290 9.744 5.891 1.00 0.00 C ATOM 238 C HIS A 19 -12.567 9.027 7.209 1.00 0.00 C ATOM 239 O HIS A 19 -13.171 9.594 8.120 1.00 0.00 O ATOM 240 CB HIS A 19 -13.528 9.689 4.996 1.00 0.00 C ATOM 241 CG HIS A 19 -13.297 10.228 3.619 1.00 0.00 C ATOM 242 ND1 HIS A 19 -12.561 11.368 3.371 1.00 0.00 N ATOM 243 CD2 HIS A 19 -13.707 9.777 2.410 1.00 0.00 C ATOM 244 CE1 HIS A 19 -12.530 11.595 2.070 1.00 0.00 C ATOM 245 NE2 HIS A 19 -13.218 10.644 1.464 1.00 0.00 N ATOM 0 H HIS A 19 -11.342 8.264 4.747 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.054 10.786 6.107 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.866 8.655 4.920 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.332 10.253 5.468 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -14.307 8.899 2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.027 12.418 1.584 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -13.363 10.566 0.457 1.00 0.00 H new ATOM 254 N ARG A 20 -12.123 7.778 7.303 1.00 0.00 N ATOM 255 CA ARG A 20 -12.325 6.984 8.508 1.00 0.00 C ATOM 256 C ARG A 20 -10.989 6.588 9.129 1.00 0.00 C ATOM 257 O ARG A 20 -9.941 6.623 8.483 1.00 0.00 O ATOM 258 CB ARG A 20 -13.142 5.731 8.188 1.00 0.00 C ATOM 259 CG ARG A 20 -14.643 5.930 8.324 1.00 0.00 C ATOM 260 CD ARG A 20 -15.394 4.614 8.197 1.00 0.00 C ATOM 261 NE ARG A 20 -15.465 4.156 6.813 1.00 0.00 N ATOM 262 CZ ARG A 20 -15.776 2.912 6.465 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.043 2.007 7.397 1.00 0.00 N ATOM 264 NH2 ARG A 20 -15.821 2.572 5.183 1.00 0.00 N ATOM 0 H ARG A 20 -11.621 7.294 6.559 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.873 7.593 9.226 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.917 5.411 7.170 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.830 4.925 8.852 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.865 6.385 9.289 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.990 6.623 7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.901 3.855 8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -16.403 4.733 8.592 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.265 4.828 6.072 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.010 2.265 8.383 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.282 1.053 7.128 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.617 3.266 4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -16.060 1.617 4.917 1.00 0.00 H new ATOM 278 N PRO A 21 -11.024 6.202 10.413 1.00 0.00 N ATOM 279 CA PRO A 21 -9.824 5.792 11.149 1.00 0.00 C ATOM 280 C PRO A 21 -9.273 4.457 10.661 1.00 0.00 C ATOM 281 O PRO A 21 -8.298 3.941 11.208 1.00 0.00 O ATOM 282 CB PRO A 21 -10.318 5.670 12.593 1.00 0.00 C ATOM 283 CG PRO A 21 -11.778 5.398 12.472 1.00 0.00 C ATOM 284 CD PRO A 21 -12.237 6.135 11.245 1.00 0.00 C ATOM 0 HA PRO A 21 -9.006 6.501 11.022 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.807 4.864 13.119 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.131 6.586 13.154 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.969 4.329 12.379 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.314 5.742 13.357 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.044 5.606 10.737 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.612 7.129 11.490 1.00 0.00 H new ATOM 292 N GLU A 22 -9.902 3.903 9.630 1.00 0.00 N ATOM 293 CA GLU A 22 -9.473 2.627 9.069 1.00 0.00 C ATOM 294 C GLU A 22 -9.017 2.794 7.623 1.00 0.00 C ATOM 295 O GLU A 22 -8.235 1.993 7.111 1.00 0.00 O ATOM 296 CB GLU A 22 -10.609 1.605 9.142 1.00 0.00 C ATOM 297 CG GLU A 22 -11.707 1.841 8.119 1.00 0.00 C ATOM 298 CD GLU A 22 -12.852 0.856 8.254 1.00 0.00 C ATOM 299 OE1 GLU A 22 -13.261 0.576 9.400 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.338 0.364 7.214 1.00 0.00 O ATOM 0 H GLU A 22 -10.710 4.317 9.166 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.630 2.266 9.658 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.198 0.606 8.997 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.044 1.629 10.141 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.090 2.855 8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.286 1.768 7.116 1.00 0.00 H new ATOM 307 N GLU A 23 -9.512 3.841 6.969 1.00 0.00 N ATOM 308 CA GLU A 23 -9.156 4.112 5.581 1.00 0.00 C ATOM 309 C GLU A 23 -7.720 4.617 5.476 1.00 0.00 C ATOM 310 O GLU A 23 -7.173 5.171 6.432 1.00 0.00 O ATOM 311 CB GLU A 23 -10.115 5.140 4.978 1.00 0.00 C ATOM 312 CG GLU A 23 -11.510 4.595 4.723 1.00 0.00 C ATOM 313 CD GLU A 23 -12.429 5.619 4.085 1.00 0.00 C ATOM 314 OE1 GLU A 23 -12.205 6.829 4.292 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.373 5.208 3.377 1.00 0.00 O ATOM 0 H GLU A 23 -10.160 4.514 7.378 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.236 3.179 5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.186 5.996 5.649 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.699 5.505 4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.442 3.721 4.076 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.943 4.261 5.666 1.00 0.00 H new ATOM 322 N LEU A 24 -7.115 4.423 4.310 1.00 0.00 N ATOM 323 CA LEU A 24 -5.741 4.857 4.079 1.00 0.00 C ATOM 324 C LEU A 24 -5.697 6.019 3.092 1.00 0.00 C ATOM 325 O LEU A 24 -6.351 5.987 2.049 1.00 0.00 O ATOM 326 CB LEU A 24 -4.899 3.694 3.553 1.00 0.00 C ATOM 327 CG LEU A 24 -3.390 3.805 3.773 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.663 2.665 3.076 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.876 5.149 3.276 1.00 0.00 C ATOM 0 H LEU A 24 -7.554 3.968 3.509 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.328 5.195 5.029 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.248 2.776 4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.084 3.592 2.484 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.193 3.735 4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.590 2.761 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.009 1.713 3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.868 2.703 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.800 5.211 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.086 5.248 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.373 5.952 3.820 1.00 0.00 H new ATOM 341 N ASP A 25 -4.920 7.044 3.426 1.00 0.00 N ATOM 342 CA ASP A 25 -4.787 8.215 2.568 1.00 0.00 C ATOM 343 C ASP A 25 -3.845 7.930 1.402 1.00 0.00 C ATOM 344 O ASP A 25 -2.646 7.727 1.594 1.00 0.00 O ATOM 345 CB ASP A 25 -4.274 9.409 3.374 1.00 0.00 C ATOM 346 CG ASP A 25 -4.984 9.557 4.705 1.00 0.00 C ATOM 347 OD1 ASP A 25 -4.924 8.611 5.517 1.00 0.00 O ATOM 348 OD2 ASP A 25 -5.600 10.619 4.934 1.00 0.00 O ATOM 0 H ASP A 25 -4.373 7.087 4.286 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.772 8.454 2.166 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.204 9.294 3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.406 10.321 2.792 1.00 0.00 H new ATOM 353 N LEU A 26 -4.397 7.915 0.193 1.00 0.00 N ATOM 354 CA LEU A 26 -3.606 7.654 -1.005 1.00 0.00 C ATOM 355 C LEU A 26 -3.181 8.958 -1.672 1.00 0.00 C ATOM 356 O LEU A 26 -3.884 9.964 -1.593 1.00 0.00 O ATOM 357 CB LEU A 26 -4.406 6.801 -1.991 1.00 0.00 C ATOM 358 CG LEU A 26 -5.220 5.658 -1.384 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.094 5.003 -2.443 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.300 4.631 -0.739 1.00 0.00 C ATOM 0 H LEU A 26 -5.388 8.080 0.017 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.709 7.111 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.086 7.455 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.714 6.380 -2.721 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.869 6.071 -0.612 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.666 4.192 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.779 5.743 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.465 4.605 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.897 3.825 -0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.625 4.223 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.718 5.108 0.050 1.00 0.00 H new ATOM 372 N GLN A 27 -2.026 8.931 -2.330 1.00 0.00 N ATOM 373 CA GLN A 27 -1.508 10.111 -3.011 1.00 0.00 C ATOM 374 C GLN A 27 -1.051 9.766 -4.425 1.00 0.00 C ATOM 375 O GLN A 27 -0.139 8.960 -4.615 1.00 0.00 O ATOM 376 CB GLN A 27 -0.346 10.714 -2.220 1.00 0.00 C ATOM 377 CG GLN A 27 -0.753 11.252 -0.857 1.00 0.00 C ATOM 378 CD GLN A 27 0.170 12.349 -0.364 1.00 0.00 C ATOM 379 OE1 GLN A 27 0.977 12.886 -1.123 1.00 0.00 O ATOM 380 NE2 GLN A 27 0.056 12.687 0.915 1.00 0.00 N ATOM 0 H GLN A 27 -1.432 8.105 -2.406 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.312 10.844 -3.077 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.425 9.955 -2.087 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.099 11.521 -2.802 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.771 11.636 -0.912 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.759 10.435 -0.135 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.627 12.215 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.651 13.418 1.304 1.00 0.00 H new ATOM 389 N LYS A 28 -1.690 10.381 -5.414 1.00 0.00 N ATOM 390 CA LYS A 28 -1.349 10.141 -6.812 1.00 0.00 C ATOM 391 C LYS A 28 0.163 10.058 -6.996 1.00 0.00 C ATOM 392 O LYS A 28 0.852 11.077 -7.024 1.00 0.00 O ATOM 393 CB LYS A 28 -1.921 11.251 -7.696 1.00 0.00 C ATOM 394 CG LYS A 28 -2.163 10.821 -9.132 1.00 0.00 C ATOM 395 CD LYS A 28 -0.924 11.015 -9.989 1.00 0.00 C ATOM 396 CE LYS A 28 -0.868 10.006 -11.125 1.00 0.00 C ATOM 397 NZ LYS A 28 -1.802 10.361 -12.229 1.00 0.00 N ATOM 0 H LYS A 28 -2.447 11.050 -5.274 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.787 9.188 -7.108 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.861 11.598 -7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.235 12.098 -7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.461 9.773 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.989 11.396 -9.550 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.918 12.025 -10.398 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.033 10.916 -9.369 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.149 9.952 -11.513 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.116 9.016 -10.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.734 9.649 -12.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.776 10.388 -11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.550 11.295 -12.610 1.00 0.00 H new ATOM 411 N GLY A 29 0.673 8.836 -7.124 1.00 0.00 N ATOM 412 CA GLY A 29 2.100 8.644 -7.306 1.00 0.00 C ATOM 413 C GLY A 29 2.811 8.315 -6.009 1.00 0.00 C ATOM 414 O GLY A 29 3.912 8.803 -5.756 1.00 0.00 O ATOM 0 H GLY A 29 0.124 7.977 -7.105 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.267 7.839 -8.022 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.533 9.548 -7.735 1.00 0.00 H new ATOM 418 N GLU A 30 2.179 7.485 -5.183 1.00 0.00 N ATOM 419 CA GLU A 30 2.759 7.094 -3.903 1.00 0.00 C ATOM 420 C GLU A 30 2.961 5.583 -3.837 1.00 0.00 C ATOM 421 O GLU A 30 2.066 4.811 -4.174 1.00 0.00 O ATOM 422 CB GLU A 30 1.861 7.551 -2.751 1.00 0.00 C ATOM 423 CG GLU A 30 0.815 6.524 -2.351 1.00 0.00 C ATOM 424 CD GLU A 30 0.009 6.953 -1.141 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.106 8.137 -0.753 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.719 6.107 -0.581 1.00 0.00 O ATOM 0 H GLU A 30 1.267 7.071 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 30 3.731 7.577 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.483 7.780 -1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.360 8.476 -3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.140 6.352 -3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.306 5.575 -2.138 1.00 0.00 H new ATOM 433 N GLY A 31 4.147 5.170 -3.399 1.00 0.00 N ATOM 434 CA GLY A 31 4.447 3.754 -3.297 1.00 0.00 C ATOM 435 C GLY A 31 3.867 3.127 -2.044 1.00 0.00 C ATOM 436 O GLY A 31 4.311 3.420 -0.934 1.00 0.00 O ATOM 0 H GLY A 31 4.904 5.791 -3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.054 3.238 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.528 3.613 -3.303 1.00 0.00 H new ATOM 440 N ILE A 32 2.872 2.265 -2.222 1.00 0.00 N ATOM 441 CA ILE A 32 2.231 1.596 -1.096 1.00 0.00 C ATOM 442 C ILE A 32 2.687 0.146 -0.986 1.00 0.00 C ATOM 443 O ILE A 32 2.942 -0.514 -1.994 1.00 0.00 O ATOM 444 CB ILE A 32 0.696 1.632 -1.220 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.211 3.073 -1.395 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.051 0.995 0.001 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.159 3.176 -2.029 1.00 0.00 C ATOM 0 H ILE A 32 2.492 2.013 -3.135 1.00 0.00 H new ATOM 0 HA ILE A 32 2.528 2.136 -0.197 1.00 0.00 H new ATOM 0 HB ILE A 32 0.403 1.060 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.189 3.562 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.929 3.617 -2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.034 1.028 -0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.376 -0.042 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.348 1.542 0.896 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.439 4.225 -2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.138 2.717 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.889 2.660 -1.405 1.00 0.00 H new ATOM 459 N ARG A 33 2.786 -0.346 0.245 1.00 0.00 N ATOM 460 CA ARG A 33 3.211 -1.720 0.487 1.00 0.00 C ATOM 461 C ARG A 33 2.061 -2.554 1.044 1.00 0.00 C ATOM 462 O ARG A 33 1.783 -2.524 2.243 1.00 0.00 O ATOM 463 CB ARG A 33 4.393 -1.747 1.458 1.00 0.00 C ATOM 464 CG ARG A 33 5.307 -2.946 1.270 1.00 0.00 C ATOM 465 CD ARG A 33 6.444 -2.943 2.281 1.00 0.00 C ATOM 466 NE ARG A 33 7.478 -3.918 1.944 1.00 0.00 N ATOM 467 CZ ARG A 33 8.384 -4.357 2.811 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.384 -3.910 4.059 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.294 -5.244 2.429 1.00 0.00 N ATOM 0 H ARG A 33 2.578 0.186 1.090 1.00 0.00 H new ATOM 0 HA ARG A 33 3.522 -2.151 -0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.975 -0.834 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.013 -1.747 2.480 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.730 -3.865 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.717 -2.938 0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.886 -1.948 2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.048 -3.162 3.273 1.00 0.00 H new ATOM 0 HE ARG A 33 7.506 -4.282 0.991 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.687 -3.227 4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.081 -4.249 4.722 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.298 -5.589 1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.989 -5.581 3.095 1.00 0.00 H new ATOM 483 N VAL A 34 1.396 -3.297 0.166 1.00 0.00 N ATOM 484 CA VAL A 34 0.277 -4.140 0.570 1.00 0.00 C ATOM 485 C VAL A 34 0.716 -5.186 1.589 1.00 0.00 C ATOM 486 O VAL A 34 1.575 -6.022 1.305 1.00 0.00 O ATOM 487 CB VAL A 34 -0.355 -4.852 -0.640 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.205 -6.029 -0.184 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.181 -3.874 -1.462 1.00 0.00 C ATOM 0 H VAL A 34 1.613 -3.333 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.465 -3.484 1.024 1.00 0.00 H new ATOM 0 HB VAL A 34 0.446 -5.237 -1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.643 -6.520 -1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.581 -6.740 0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.000 -5.672 0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.620 -4.394 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.975 -3.458 -0.842 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.540 -3.068 -1.821 1.00 0.00 H new ATOM 499 N LEU A 35 0.122 -5.134 2.776 1.00 0.00 N ATOM 500 CA LEU A 35 0.451 -6.078 3.838 1.00 0.00 C ATOM 501 C LEU A 35 -0.620 -7.157 3.959 1.00 0.00 C ATOM 502 O LEU A 35 -0.385 -8.319 3.630 1.00 0.00 O ATOM 503 CB LEU A 35 0.604 -5.343 5.171 1.00 0.00 C ATOM 504 CG LEU A 35 1.176 -3.927 5.095 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.626 -3.068 6.223 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.696 -3.962 5.141 1.00 0.00 C ATOM 0 H LEU A 35 -0.590 -4.448 3.027 1.00 0.00 H new ATOM 0 HA LEU A 35 1.396 -6.558 3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.374 -5.293 5.650 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.246 -5.938 5.820 1.00 0.00 H new ATOM 0 HG LEU A 35 0.872 -3.484 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.044 -2.064 6.153 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.460 -3.015 6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.899 -3.508 7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.085 -2.945 5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.021 -4.425 6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.072 -4.541 4.298 1.00 0.00 H new ATOM 518 N GLY A 36 -1.799 -6.763 4.432 1.00 0.00 N ATOM 519 CA GLY A 36 -2.889 -7.708 4.586 1.00 0.00 C ATOM 520 C GLY A 36 -3.951 -7.547 3.517 1.00 0.00 C ATOM 521 O GLY A 36 -3.915 -6.599 2.732 1.00 0.00 O ATOM 0 H GLY A 36 -2.018 -5.807 4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.493 -8.723 4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.343 -7.577 5.568 1.00 0.00 H new ATOM 525 N LYS A 37 -4.900 -8.477 3.482 1.00 0.00 N ATOM 526 CA LYS A 37 -5.977 -8.436 2.501 1.00 0.00 C ATOM 527 C LYS A 37 -7.338 -8.398 3.188 1.00 0.00 C ATOM 528 O LYS A 37 -7.794 -9.400 3.740 1.00 0.00 O ATOM 529 CB LYS A 37 -5.896 -9.650 1.573 1.00 0.00 C ATOM 530 CG LYS A 37 -7.054 -9.746 0.594 1.00 0.00 C ATOM 531 CD LYS A 37 -7.112 -11.112 -0.069 1.00 0.00 C ATOM 532 CE LYS A 37 -8.217 -11.179 -1.112 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.298 -12.522 -1.749 1.00 0.00 N ATOM 0 H LYS A 37 -4.944 -9.269 4.123 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.862 -7.527 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.961 -9.608 1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.866 -10.557 2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.991 -9.554 1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.952 -8.974 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.153 -11.331 -0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.278 -11.878 0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.172 -10.941 -0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.040 -10.424 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.063 -12.526 -2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.395 -12.739 -2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.493 -13.240 -1.022 1.00 0.00 H new ATOM 547 N TYR A 38 -7.982 -7.237 3.150 1.00 0.00 N ATOM 548 CA TYR A 38 -9.291 -7.068 3.771 1.00 0.00 C ATOM 549 C TYR A 38 -10.314 -8.016 3.151 1.00 0.00 C ATOM 550 O TYR A 38 -10.798 -8.938 3.806 1.00 0.00 O ATOM 551 CB TYR A 38 -9.766 -5.622 3.624 1.00 0.00 C ATOM 552 CG TYR A 38 -10.729 -5.188 4.706 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.352 -5.197 6.044 1.00 0.00 C ATOM 554 CD2 TYR A 38 -12.016 -4.770 4.392 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.228 -4.803 7.036 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.899 -4.373 5.377 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.500 -4.391 6.697 1.00 0.00 C ATOM 558 OH TYR A 38 -13.377 -3.997 7.682 1.00 0.00 O ATOM 0 H TYR A 38 -7.619 -6.399 2.696 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.196 -7.306 4.830 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.899 -4.961 3.634 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.246 -5.503 2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.356 -5.518 6.312 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.332 -4.755 3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.919 -4.817 8.071 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.896 -4.050 5.115 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.230 -3.736 7.276 1.00 0.00 H new ATOM 568 N GLN A 39 -10.637 -7.781 1.883 1.00 0.00 N ATOM 569 CA GLN A 39 -11.602 -8.613 1.174 1.00 0.00 C ATOM 570 C GLN A 39 -11.611 -8.286 -0.316 1.00 0.00 C ATOM 571 O GLN A 39 -10.894 -7.394 -0.770 1.00 0.00 O ATOM 572 CB GLN A 39 -13.002 -8.419 1.759 1.00 0.00 C ATOM 573 CG GLN A 39 -13.503 -6.986 1.675 1.00 0.00 C ATOM 574 CD GLN A 39 -14.996 -6.876 1.916 1.00 0.00 C ATOM 575 OE1 GLN A 39 -15.443 -6.713 3.052 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.777 -6.963 0.845 1.00 0.00 N ATOM 0 H GLN A 39 -10.245 -7.022 1.326 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.306 -9.655 1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.700 -9.071 1.233 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.997 -8.733 2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -12.974 -6.377 2.408 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.266 -6.579 0.692 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.364 -7.098 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.790 -6.895 0.945 1.00 0.00 H new ATOM 585 N ASP A 40 -12.427 -9.014 -1.071 1.00 0.00 N ATOM 586 CA ASP A 40 -12.530 -8.801 -2.510 1.00 0.00 C ATOM 587 C ASP A 40 -12.883 -7.350 -2.821 1.00 0.00 C ATOM 588 O ASP A 40 -14.035 -6.939 -2.691 1.00 0.00 O ATOM 589 CB ASP A 40 -13.582 -9.735 -3.110 1.00 0.00 C ATOM 590 CG ASP A 40 -13.041 -11.128 -3.365 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.869 -11.243 -3.780 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.790 -12.103 -3.150 1.00 0.00 O ATOM 0 H ASP A 40 -13.026 -9.756 -0.710 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.561 -9.023 -2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.435 -9.798 -2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.947 -9.313 -4.046 1.00 0.00 H new ATOM 597 N GLY A 41 -11.881 -6.577 -3.230 1.00 0.00 N ATOM 598 CA GLY A 41 -12.106 -5.180 -3.552 1.00 0.00 C ATOM 599 C GLY A 41 -11.386 -4.243 -2.602 1.00 0.00 C ATOM 600 O GLY A 41 -11.147 -3.081 -2.929 1.00 0.00 O ATOM 0 H GLY A 41 -10.918 -6.893 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.771 -4.987 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.175 -4.971 -3.523 1.00 0.00 H new ATOM 604 N TRP A 42 -11.042 -4.749 -1.423 1.00 0.00 N ATOM 605 CA TRP A 42 -10.347 -3.948 -0.422 1.00 0.00 C ATOM 606 C TRP A 42 -9.093 -4.662 0.071 1.00 0.00 C ATOM 607 O TRP A 42 -9.102 -5.873 0.292 1.00 0.00 O ATOM 608 CB TRP A 42 -11.275 -3.650 0.757 1.00 0.00 C ATOM 609 CG TRP A 42 -12.413 -2.740 0.402 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.670 -3.111 0.018 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.395 -1.309 0.395 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.435 -1.996 -0.226 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.676 -0.878 -0.001 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.422 -0.349 0.688 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -14.007 0.470 -0.113 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.752 0.989 0.577 1.00 0.00 C ATOM 617 CH2 TRP A 42 -13.035 1.388 0.180 1.00 0.00 C ATOM 0 H TRP A 42 -11.233 -5.709 -1.137 1.00 0.00 H new ATOM 0 HA TRP A 42 -10.049 -3.009 -0.887 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.676 -4.588 1.141 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.695 -3.198 1.562 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.012 -4.131 -0.080 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.410 -2.000 -0.526 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.431 -0.647 0.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.995 0.780 -0.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -11.008 1.739 0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.262 2.441 0.104 1.00 0.00 H new ATOM 628 N LEU A 43 -8.015 -3.904 0.241 1.00 0.00 N ATOM 629 CA LEU A 43 -6.752 -4.465 0.708 1.00 0.00 C ATOM 630 C LEU A 43 -6.108 -3.559 1.753 1.00 0.00 C ATOM 631 O LEU A 43 -6.417 -2.370 1.836 1.00 0.00 O ATOM 632 CB LEU A 43 -5.795 -4.667 -0.467 1.00 0.00 C ATOM 633 CG LEU A 43 -6.412 -5.240 -1.744 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.467 -5.057 -2.922 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.756 -6.710 -1.557 1.00 0.00 C ATOM 0 H LEU A 43 -7.990 -2.900 0.063 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.960 -5.431 1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.338 -3.707 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.992 -5.330 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.333 -4.696 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.923 -5.471 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.271 -3.995 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.529 -5.574 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.194 -7.101 -2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.850 -7.268 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.471 -6.815 -0.741 1.00 0.00 H new ATOM 647 N LYS A 44 -5.208 -4.128 2.548 1.00 0.00 N ATOM 648 CA LYS A 44 -4.517 -3.373 3.586 1.00 0.00 C ATOM 649 C LYS A 44 -3.041 -3.202 3.242 1.00 0.00 C ATOM 650 O LYS A 44 -2.333 -4.178 2.995 1.00 0.00 O ATOM 651 CB LYS A 44 -4.658 -4.077 4.938 1.00 0.00 C ATOM 652 CG LYS A 44 -3.788 -3.477 6.029 1.00 0.00 C ATOM 653 CD LYS A 44 -4.172 -4.006 7.401 1.00 0.00 C ATOM 654 CE LYS A 44 -3.746 -3.051 8.506 1.00 0.00 C ATOM 655 NZ LYS A 44 -3.945 -3.643 9.858 1.00 0.00 N ATOM 0 H LYS A 44 -4.940 -5.111 2.493 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.975 -2.386 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.701 -4.036 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.402 -5.130 4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.741 -3.707 5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.884 -2.391 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.251 -4.157 7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.707 -4.979 7.560 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.696 -2.789 8.375 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.317 -2.126 8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.643 -2.962 10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.951 -3.869 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.380 -4.512 9.943 1.00 0.00 H new ATOM 669 N GLY A 45 -2.582 -1.954 3.228 1.00 0.00 N ATOM 670 CA GLY A 45 -1.192 -1.678 2.915 1.00 0.00 C ATOM 671 C GLY A 45 -0.664 -0.458 3.644 1.00 0.00 C ATOM 672 O GLY A 45 -1.437 0.343 4.170 1.00 0.00 O ATOM 0 H GLY A 45 -3.148 -1.129 3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.585 -2.545 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.088 -1.529 1.840 1.00 0.00 H new ATOM 676 N LEU A 46 0.657 -0.317 3.678 1.00 0.00 N ATOM 677 CA LEU A 46 1.288 0.813 4.350 1.00 0.00 C ATOM 678 C LEU A 46 1.950 1.746 3.341 1.00 0.00 C ATOM 679 O LEU A 46 2.971 1.406 2.744 1.00 0.00 O ATOM 680 CB LEU A 46 2.325 0.317 5.360 1.00 0.00 C ATOM 681 CG LEU A 46 3.257 1.380 5.942 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.398 1.673 4.980 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.484 2.652 6.259 1.00 0.00 C ATOM 0 H LEU A 46 1.311 -0.971 3.248 1.00 0.00 H new ATOM 0 HA LEU A 46 0.513 1.369 4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.799 -0.166 6.183 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.935 -0.448 4.879 1.00 0.00 H new ATOM 0 HG LEU A 46 3.681 0.996 6.870 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.051 2.432 5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.968 0.761 4.803 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.993 2.036 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.164 3.397 6.672 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.032 3.040 5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.702 2.431 6.986 1.00 0.00 H new ATOM 695 N SER A 47 1.362 2.924 3.158 1.00 0.00 N ATOM 696 CA SER A 47 1.894 3.906 2.220 1.00 0.00 C ATOM 697 C SER A 47 3.336 4.264 2.568 1.00 0.00 C ATOM 698 O SER A 47 3.598 4.933 3.569 1.00 0.00 O ATOM 699 CB SER A 47 1.029 5.167 2.224 1.00 0.00 C ATOM 700 OG SER A 47 1.333 5.999 1.118 1.00 0.00 O ATOM 0 H SER A 47 0.518 3.222 3.647 1.00 0.00 H new ATOM 0 HA SER A 47 1.877 3.466 1.223 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.025 4.889 2.195 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.188 5.717 3.151 1.00 0.00 H new ATOM 0 HG SER A 47 1.328 6.937 1.403 1.00 0.00 H new ATOM 706 N LEU A 48 4.268 3.814 1.735 1.00 0.00 N ATOM 707 CA LEU A 48 5.684 4.086 1.953 1.00 0.00 C ATOM 708 C LEU A 48 5.977 5.578 1.838 1.00 0.00 C ATOM 709 O LEU A 48 7.038 6.048 2.250 1.00 0.00 O ATOM 710 CB LEU A 48 6.534 3.309 0.945 1.00 0.00 C ATOM 711 CG LEU A 48 6.185 1.830 0.772 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.507 1.368 -0.641 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.928 0.984 1.794 1.00 0.00 C ATOM 0 H LEU A 48 4.068 3.259 0.903 1.00 0.00 H new ATOM 0 HA LEU A 48 5.939 3.761 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.448 3.798 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.579 3.382 1.248 1.00 0.00 H new ATOM 0 HG LEU A 48 5.115 1.707 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.252 0.313 -0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.929 1.954 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.571 1.505 -0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.668 -0.065 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.002 1.112 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.648 1.298 2.799 1.00 0.00 H new ATOM 725 N LEU A 49 5.028 6.320 1.277 1.00 0.00 N ATOM 726 CA LEU A 49 5.181 7.761 1.110 1.00 0.00 C ATOM 727 C LEU A 49 4.852 8.498 2.404 1.00 0.00 C ATOM 728 O LEU A 49 5.740 9.021 3.077 1.00 0.00 O ATOM 729 CB LEU A 49 4.280 8.262 -0.020 1.00 0.00 C ATOM 730 CG LEU A 49 4.247 9.776 -0.230 1.00 0.00 C ATOM 731 CD1 LEU A 49 3.880 10.107 -1.669 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.267 10.428 0.735 1.00 0.00 C ATOM 0 H LEU A 49 4.144 5.947 0.930 1.00 0.00 H new ATOM 0 HA LEU A 49 6.221 7.963 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.602 7.793 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.263 7.920 0.174 1.00 0.00 H new ATOM 0 HG LEU A 49 5.242 10.173 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.861 11.189 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.619 9.673 -2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.896 9.697 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.257 11.506 0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.268 10.026 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.573 10.220 1.760 1.00 0.00 H new ATOM 744 N THR A 50 3.568 8.533 2.749 1.00 0.00 N ATOM 745 CA THR A 50 3.121 9.204 3.963 1.00 0.00 C ATOM 746 C THR A 50 3.506 8.408 5.204 1.00 0.00 C ATOM 747 O THR A 50 3.978 8.970 6.192 1.00 0.00 O ATOM 748 CB THR A 50 1.596 9.418 3.957 1.00 0.00 C ATOM 749 OG1 THR A 50 0.935 8.225 3.522 1.00 0.00 O ATOM 750 CG2 THR A 50 1.215 10.575 3.045 1.00 0.00 C ATOM 0 H THR A 50 2.820 8.104 2.204 1.00 0.00 H new ATOM 0 HA THR A 50 3.617 10.174 3.989 1.00 0.00 H new ATOM 0 HB THR A 50 1.282 9.657 4.973 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.034 8.369 3.523 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.133 10.707 3.057 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.696 11.488 3.396 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.543 10.360 2.028 1.00 0.00 H new ATOM 758 N GLY A 51 3.302 7.096 5.148 1.00 0.00 N ATOM 759 CA GLY A 51 3.634 6.244 6.275 1.00 0.00 C ATOM 760 C GLY A 51 2.414 5.850 7.083 1.00 0.00 C ATOM 761 O GLY A 51 2.516 5.576 8.279 1.00 0.00 O ATOM 0 H GLY A 51 2.912 6.607 4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.132 5.345 5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.343 6.762 6.922 1.00 0.00 H new ATOM 765 N ARG A 52 1.257 5.825 6.431 1.00 0.00 N ATOM 766 CA ARG A 52 0.011 5.465 7.098 1.00 0.00 C ATOM 767 C ARG A 52 -0.465 4.085 6.654 1.00 0.00 C ATOM 768 O ARG A 52 -0.190 3.651 5.534 1.00 0.00 O ATOM 769 CB ARG A 52 -1.069 6.507 6.804 1.00 0.00 C ATOM 770 CG ARG A 52 -0.613 7.939 7.034 1.00 0.00 C ATOM 771 CD ARG A 52 -0.171 8.159 8.472 1.00 0.00 C ATOM 772 NE ARG A 52 -1.298 8.133 9.401 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.225 8.558 10.657 1.00 0.00 C ATOM 774 NH1 ARG A 52 -0.085 9.039 11.132 1.00 0.00 N ATOM 775 NH2 ARG A 52 -2.295 8.502 11.441 1.00 0.00 N ATOM 0 H ARG A 52 1.156 6.050 5.441 1.00 0.00 H new ATOM 0 HA ARG A 52 0.198 5.438 8.171 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.393 6.400 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.937 6.306 7.432 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.211 8.172 6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.426 8.624 6.793 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.548 7.389 8.752 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.342 9.118 8.551 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.190 7.768 9.067 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.739 9.083 10.532 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.032 9.365 12.097 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.174 8.132 11.079 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.238 8.829 12.406 1.00 0.00 H new ATOM 789 N THR A 53 -1.180 3.398 7.539 1.00 0.00 N ATOM 790 CA THR A 53 -1.693 2.067 7.239 1.00 0.00 C ATOM 791 C THR A 53 -3.215 2.033 7.316 1.00 0.00 C ATOM 792 O THR A 53 -3.800 2.344 8.353 1.00 0.00 O ATOM 793 CB THR A 53 -1.118 1.013 8.205 1.00 0.00 C ATOM 794 OG1 THR A 53 0.281 1.243 8.405 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.334 -0.392 7.664 1.00 0.00 C ATOM 0 H THR A 53 -1.417 3.741 8.470 1.00 0.00 H new ATOM 0 HA THR A 53 -1.378 1.829 6.223 1.00 0.00 H new ATOM 0 HB THR A 53 -1.640 1.102 9.158 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.638 0.570 9.021 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.920 -1.119 8.363 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.402 -0.574 7.541 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.836 -0.491 6.700 1.00 0.00 H new ATOM 803 N GLY A 54 -3.850 1.654 6.212 1.00 0.00 N ATOM 804 CA GLY A 54 -5.300 1.587 6.176 1.00 0.00 C ATOM 805 C GLY A 54 -5.810 0.656 5.094 1.00 0.00 C ATOM 806 O GLY A 54 -5.040 -0.100 4.502 1.00 0.00 O ATOM 0 H GLY A 54 -3.387 1.392 5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.669 1.250 7.145 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.703 2.586 6.011 1.00 0.00 H new ATOM 810 N ILE A 55 -7.113 0.710 4.836 1.00 0.00 N ATOM 811 CA ILE A 55 -7.725 -0.135 3.819 1.00 0.00 C ATOM 812 C ILE A 55 -8.081 0.672 2.575 1.00 0.00 C ATOM 813 O ILE A 55 -8.831 1.646 2.648 1.00 0.00 O ATOM 814 CB ILE A 55 -8.995 -0.826 4.350 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.912 0.195 5.026 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.627 -1.939 5.319 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.242 -0.381 5.459 1.00 0.00 C ATOM 0 H ILE A 55 -7.764 1.330 5.317 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.990 -0.896 3.557 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.530 -1.266 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.403 0.608 5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.090 1.022 4.339 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.535 -2.418 5.685 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.009 -2.677 4.808 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.073 -1.521 6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.840 0.399 5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.772 -0.768 4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.074 -1.189 6.171 1.00 0.00 H new ATOM 829 N PHE A 56 -7.540 0.260 1.434 1.00 0.00 N ATOM 830 CA PHE A 56 -7.801 0.944 0.173 1.00 0.00 C ATOM 831 C PHE A 56 -8.347 -0.027 -0.870 1.00 0.00 C ATOM 832 O PHE A 56 -8.128 -1.237 -0.804 1.00 0.00 O ATOM 833 CB PHE A 56 -6.523 1.604 -0.348 1.00 0.00 C ATOM 834 CG PHE A 56 -5.306 0.732 -0.228 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.070 -0.280 -1.145 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.399 0.923 0.802 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.951 -1.084 -1.038 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.278 0.122 0.914 1.00 0.00 C ATOM 839 CZ PHE A 56 -3.054 -0.883 -0.006 1.00 0.00 C ATOM 0 H PHE A 56 -6.918 -0.545 1.356 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.551 1.714 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.664 1.875 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.352 2.530 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.769 -0.442 -1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.570 1.706 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.778 -1.868 -1.760 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.578 0.282 1.721 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.180 -1.511 0.081 1.00 0.00 H new ATOM 849 N PRO A 57 -9.075 0.514 -1.858 1.00 0.00 N ATOM 850 CA PRO A 57 -9.668 -0.285 -2.934 1.00 0.00 C ATOM 851 C PRO A 57 -8.617 -0.847 -3.885 1.00 0.00 C ATOM 852 O PRO A 57 -7.765 -0.114 -4.387 1.00 0.00 O ATOM 853 CB PRO A 57 -10.569 0.714 -3.664 1.00 0.00 C ATOM 854 CG PRO A 57 -9.965 2.046 -3.381 1.00 0.00 C ATOM 855 CD PRO A 57 -9.377 1.949 -2.000 1.00 0.00 C ATOM 0 HA PRO A 57 -10.199 -1.156 -2.549 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.598 0.512 -4.735 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.595 0.660 -3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.198 2.291 -4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.717 2.834 -3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.480 2.560 -1.901 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.080 2.289 -1.239 1.00 0.00 H new ATOM 863 N SER A 58 -8.683 -2.152 -4.129 1.00 0.00 N ATOM 864 CA SER A 58 -7.734 -2.813 -5.017 1.00 0.00 C ATOM 865 C SER A 58 -7.715 -2.142 -6.388 1.00 0.00 C ATOM 866 O SER A 58 -6.688 -2.117 -7.065 1.00 0.00 O ATOM 867 CB SER A 58 -8.088 -4.293 -5.167 1.00 0.00 C ATOM 868 OG SER A 58 -7.462 -4.855 -6.307 1.00 0.00 O ATOM 0 H SER A 58 -9.384 -2.773 -3.724 1.00 0.00 H new ATOM 0 HA SER A 58 -6.741 -2.727 -4.575 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.779 -4.836 -4.274 1.00 0.00 H new ATOM 0 HB3 SER A 58 -9.169 -4.405 -5.250 1.00 0.00 H new ATOM 0 HG SER A 58 -7.703 -5.802 -6.379 1.00 0.00 H new ATOM 874 N ASP A 59 -8.860 -1.599 -6.789 1.00 0.00 N ATOM 875 CA ASP A 59 -8.977 -0.927 -8.078 1.00 0.00 C ATOM 876 C ASP A 59 -8.044 0.278 -8.149 1.00 0.00 C ATOM 877 O ASP A 59 -7.643 0.703 -9.233 1.00 0.00 O ATOM 878 CB ASP A 59 -10.421 -0.484 -8.317 1.00 0.00 C ATOM 879 CG ASP A 59 -11.310 -1.627 -8.766 1.00 0.00 C ATOM 880 OD1 ASP A 59 -10.989 -2.261 -9.793 1.00 0.00 O ATOM 881 OD2 ASP A 59 -12.326 -1.889 -8.089 1.00 0.00 O ATOM 0 H ASP A 59 -9.720 -1.611 -6.240 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.689 -1.634 -8.856 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.823 -0.054 -7.400 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.437 0.303 -9.071 1.00 0.00 H new ATOM 886 N TYR A 60 -7.702 0.824 -6.987 1.00 0.00 N ATOM 887 CA TYR A 60 -6.820 1.983 -6.918 1.00 0.00 C ATOM 888 C TYR A 60 -5.356 1.554 -6.935 1.00 0.00 C ATOM 889 O TYR A 60 -4.474 2.328 -7.307 1.00 0.00 O ATOM 890 CB TYR A 60 -7.109 2.796 -5.655 1.00 0.00 C ATOM 891 CG TYR A 60 -8.271 3.752 -5.804 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.517 3.304 -6.224 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.122 5.105 -5.524 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.580 4.175 -6.362 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.180 5.983 -5.658 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.407 5.513 -6.077 1.00 0.00 C ATOM 897 OH TYR A 60 -11.464 6.384 -6.213 1.00 0.00 O ATOM 0 H TYR A 60 -8.022 0.483 -6.081 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.009 2.604 -7.793 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.315 2.112 -4.832 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.217 3.361 -5.384 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.657 2.256 -6.446 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.162 5.476 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.542 3.810 -6.691 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.047 7.032 -5.436 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.175 7.289 -5.972 1.00 0.00 H new ATOM 907 N VAL A 61 -5.104 0.313 -6.530 1.00 0.00 N ATOM 908 CA VAL A 61 -3.748 -0.222 -6.500 1.00 0.00 C ATOM 909 C VAL A 61 -3.558 -1.297 -7.565 1.00 0.00 C ATOM 910 O VAL A 61 -4.528 -1.852 -8.081 1.00 0.00 O ATOM 911 CB VAL A 61 -3.410 -0.816 -5.120 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.081 0.290 -4.129 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.559 -1.674 -4.613 1.00 0.00 C ATOM 0 H VAL A 61 -5.822 -0.341 -6.218 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.074 0.610 -6.704 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.531 -1.452 -5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.845 -0.149 -3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.223 0.858 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.939 0.954 -4.027 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.303 -2.086 -3.637 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.458 -1.063 -4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.741 -2.489 -5.314 1.00 0.00 H new