USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 485 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 15 GLN : amide:sc= -0.231 K(o=0.049,f=-2.1!) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= 0.279 USER MOD Set 2.1: A 1 MET N :NH3+ -146:sc= 1.22 (180deg=-0.0915) USER MOD Set 2.2: A 4 GLN : amide:sc= 1.08 K(o=2.3,f=-7.1!) USER MOD Single : A 1 MET CE :methyl 137:sc= -0.164 (180deg=-0.732) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0172 (180deg=-0.243) USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 1.31 (180deg=1.22) USER MOD Single : A 13 GLN : amide:sc= -0.931 K(o=-0.93,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.533 K(o=-0.53,f=0) USER MOD Single : A 29 CYS SG : rot 90:sc= 1.29 USER MOD Single : A 32 GLN : amide:sc= 0.844 K(o=0.84,f=-1.2) USER MOD Single : A 33 GLN : amide:sc=-0.00294 K(o=-0.0029,f=-0.86) USER MOD Single : A 38 SER OG : rot 100:sc= 1.32 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -2.57! C(o=-2.6!,f=-2.9!) USER MOD Single : A 53 SER OG : rot 50:sc= 0.62 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00647) USER MOD Single : A 60 HIS : no HD1:sc= -0.0375 X(o=-0.037,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.292 -2.340 10.817 1.00 0.00 N ATOM 2 CA MET A 1 20.527 -3.177 9.615 1.00 0.00 C ATOM 3 C MET A 1 19.524 -2.842 8.524 1.00 0.00 C ATOM 4 O MET A 1 18.384 -2.482 8.812 1.00 0.00 O ATOM 5 CB MET A 1 20.408 -4.666 9.958 1.00 0.00 C ATOM 6 CG MET A 1 21.445 -5.156 10.954 1.00 0.00 C ATOM 7 SD MET A 1 21.275 -6.914 11.314 1.00 0.00 S ATOM 8 CE MET A 1 21.608 -7.617 9.699 1.00 0.00 C ATOM 0 H1 MET A 1 21.201 -2.128 11.276 1.00 0.00 H new ATOM 0 H2 MET A 1 19.831 -1.451 10.536 1.00 0.00 H new ATOM 0 H3 MET A 1 19.679 -2.853 11.483 1.00 0.00 H new ATOM 0 HA MET A 1 21.536 -2.967 9.259 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.413 -4.857 10.361 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.497 -5.248 9.041 1.00 0.00 H new ATOM 0 HG2 MET A 1 22.443 -4.963 10.560 1.00 0.00 H new ATOM 0 HG3 MET A 1 21.353 -4.588 11.880 1.00 0.00 H new ATOM 0 HE1 MET A 1 22.260 -8.484 9.807 1.00 0.00 H new ATOM 0 HE2 MET A 1 20.670 -7.923 9.235 1.00 0.00 H new ATOM 0 HE3 MET A 1 22.097 -6.872 9.072 1.00 0.00 H new ATOM 20 N LYS A 2 19.943 -2.981 7.270 1.00 0.00 N ATOM 21 CA LYS A 2 19.057 -2.752 6.132 1.00 0.00 C ATOM 22 C LYS A 2 18.002 -3.848 6.058 1.00 0.00 C ATOM 23 O LYS A 2 16.930 -3.656 5.494 1.00 0.00 O ATOM 24 CB LYS A 2 19.847 -2.711 4.820 1.00 0.00 C ATOM 25 CG LYS A 2 20.489 -4.043 4.464 1.00 0.00 C ATOM 26 CD LYS A 2 21.114 -4.017 3.081 1.00 0.00 C ATOM 27 CE LYS A 2 21.696 -5.374 2.715 1.00 0.00 C ATOM 28 NZ LYS A 2 20.649 -6.431 2.627 1.00 0.00 N ATOM 0 H LYS A 2 20.893 -3.252 7.015 1.00 0.00 H new ATOM 0 HA LYS A 2 18.569 -1.788 6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.181 -2.409 4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.623 -1.950 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.252 -4.287 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.738 -4.832 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 2 20.363 -3.730 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.898 -3.261 3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.215 -5.299 1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.438 -5.662 3.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 21.041 -7.269 2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 20.336 -6.690 3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 19.838 -6.072 2.083 1.00 0.00 H new ATOM 42 N ARG A 3 18.322 -4.997 6.642 1.00 0.00 N ATOM 43 CA ARG A 3 17.401 -6.130 6.684 1.00 0.00 C ATOM 44 C ARG A 3 16.131 -5.749 7.442 1.00 0.00 C ATOM 45 O ARG A 3 15.058 -6.313 7.215 1.00 0.00 O ATOM 46 CB ARG A 3 18.083 -7.318 7.363 1.00 0.00 C ATOM 47 CG ARG A 3 17.338 -8.633 7.223 1.00 0.00 C ATOM 48 CD ARG A 3 18.021 -9.724 8.023 1.00 0.00 C ATOM 49 NE ARG A 3 17.424 -11.040 7.806 1.00 0.00 N ATOM 50 CZ ARG A 3 17.628 -12.079 8.611 1.00 0.00 C ATOM 51 NH1 ARG A 3 18.365 -11.930 9.707 1.00 0.00 N ATOM 52 NH2 ARG A 3 17.109 -13.267 8.323 1.00 0.00 N ATOM 0 H ARG A 3 19.219 -5.170 7.096 1.00 0.00 H new ATOM 0 HA ARG A 3 17.127 -6.407 5.666 1.00 0.00 H new ATOM 0 HB2 ARG A 3 19.083 -7.435 6.945 1.00 0.00 H new ATOM 0 HB3 ARG A 3 18.205 -7.094 8.423 1.00 0.00 H new ATOM 0 HG2 ARG A 3 16.310 -8.513 7.566 1.00 0.00 H new ATOM 0 HG3 ARG A 3 17.292 -8.920 6.173 1.00 0.00 H new ATOM 0 HD2 ARG A 3 19.077 -9.760 7.754 1.00 0.00 H new ATOM 0 HD3 ARG A 3 17.971 -9.477 9.083 1.00 0.00 H new ATOM 0 HE ARG A 3 16.819 -11.169 6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 3 18.772 -11.021 9.928 1.00 0.00 H new ATOM 0 HH12 ARG A 3 18.524 -12.724 10.327 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.549 -13.388 7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.270 -14.059 8.946 1.00 0.00 H new ATOM 66 N GLN A 4 16.259 -4.763 8.321 1.00 0.00 N ATOM 67 CA GLN A 4 15.150 -4.298 9.136 1.00 0.00 C ATOM 68 C GLN A 4 14.178 -3.452 8.315 1.00 0.00 C ATOM 69 O GLN A 4 13.095 -3.101 8.784 1.00 0.00 O ATOM 70 CB GLN A 4 15.680 -3.517 10.338 1.00 0.00 C ATOM 71 CG GLN A 4 16.329 -4.410 11.384 1.00 0.00 C ATOM 72 CD GLN A 4 17.065 -3.631 12.454 1.00 0.00 C ATOM 73 OE1 GLN A 4 18.269 -3.394 12.346 1.00 0.00 O ATOM 74 NE2 GLN A 4 16.348 -3.220 13.486 1.00 0.00 N ATOM 0 H GLN A 4 17.134 -4.266 8.487 1.00 0.00 H new ATOM 0 HA GLN A 4 14.598 -5.165 9.499 1.00 0.00 H new ATOM 0 HB2 GLN A 4 16.407 -2.781 9.995 1.00 0.00 H new ATOM 0 HB3 GLN A 4 14.860 -2.965 10.797 1.00 0.00 H new ATOM 0 HG2 GLN A 4 15.562 -5.026 11.854 1.00 0.00 H new ATOM 0 HG3 GLN A 4 17.026 -5.089 10.892 1.00 0.00 H new ATOM 0 HE21 GLN A 4 15.353 -3.439 13.535 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.790 -2.684 14.233 1.00 0.00 H new ATOM 83 N LYS A 5 14.562 -3.134 7.082 1.00 0.00 N ATOM 84 CA LYS A 5 13.644 -2.493 6.150 1.00 0.00 C ATOM 85 C LYS A 5 12.481 -3.429 5.870 1.00 0.00 C ATOM 86 O LYS A 5 11.343 -2.995 5.724 1.00 0.00 O ATOM 87 CB LYS A 5 14.324 -2.144 4.824 1.00 0.00 C ATOM 88 CG LYS A 5 15.294 -0.976 4.882 1.00 0.00 C ATOM 89 CD LYS A 5 15.787 -0.632 3.485 1.00 0.00 C ATOM 90 CE LYS A 5 16.678 0.598 3.476 1.00 0.00 C ATOM 91 NZ LYS A 5 17.037 1.001 2.091 1.00 0.00 N ATOM 0 H LYS A 5 15.495 -3.308 6.709 1.00 0.00 H new ATOM 0 HA LYS A 5 13.299 -1.567 6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.860 -3.023 4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.553 -1.919 4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.805 -0.109 5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 5 16.140 -1.228 5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 5 16.337 -1.480 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.931 -0.463 2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.168 1.422 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.586 0.395 4.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.530 1.916 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.660 0.282 1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.172 1.087 1.519 1.00 0.00 H new ATOM 105 N ARG A 6 12.786 -4.722 5.826 1.00 0.00 N ATOM 106 CA ARG A 6 11.798 -5.744 5.514 1.00 0.00 C ATOM 107 C ARG A 6 10.641 -5.704 6.504 1.00 0.00 C ATOM 108 O ARG A 6 9.504 -6.003 6.148 1.00 0.00 O ATOM 109 CB ARG A 6 12.448 -7.127 5.517 1.00 0.00 C ATOM 110 CG ARG A 6 11.507 -8.235 5.087 1.00 0.00 C ATOM 111 CD ARG A 6 12.157 -9.599 5.206 1.00 0.00 C ATOM 112 NE ARG A 6 11.217 -10.673 4.898 1.00 0.00 N ATOM 113 CZ ARG A 6 11.270 -11.886 5.436 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.239 -12.195 6.288 1.00 0.00 N ATOM 115 NH2 ARG A 6 10.349 -12.785 5.113 1.00 0.00 N ATOM 0 H ARG A 6 13.721 -5.088 6.005 1.00 0.00 H new ATOM 0 HA ARG A 6 11.402 -5.541 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.312 -7.116 4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.819 -7.344 6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.606 -8.206 5.700 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.196 -8.069 4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.010 -9.656 4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.543 -9.732 6.217 1.00 0.00 H new ATOM 0 HE ARG A 6 10.473 -10.479 4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.945 -11.500 6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.278 -13.127 6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.608 -12.542 4.456 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.383 -13.719 5.522 1.00 0.00 H new ATOM 129 N ASP A 7 10.932 -5.330 7.746 1.00 0.00 N ATOM 130 CA ASP A 7 9.893 -5.155 8.758 1.00 0.00 C ATOM 131 C ASP A 7 8.904 -4.086 8.332 1.00 0.00 C ATOM 132 O ASP A 7 7.702 -4.331 8.210 1.00 0.00 O ATOM 133 CB ASP A 7 10.508 -4.737 10.095 1.00 0.00 C ATOM 134 CG ASP A 7 9.467 -4.185 11.054 1.00 0.00 C ATOM 135 OD1 ASP A 7 8.641 -4.970 11.565 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.468 -2.957 11.289 1.00 0.00 O ATOM 0 H ASP A 7 11.878 -5.142 8.077 1.00 0.00 H new ATOM 0 HA ASP A 7 9.379 -6.110 8.869 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.002 -5.595 10.551 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.276 -3.983 9.921 1.00 0.00 H new ATOM 141 N ARG A 8 9.434 -2.902 8.086 1.00 0.00 N ATOM 142 CA ARG A 8 8.616 -1.740 7.808 1.00 0.00 C ATOM 143 C ARG A 8 8.021 -1.822 6.405 1.00 0.00 C ATOM 144 O ARG A 8 7.050 -1.140 6.096 1.00 0.00 O ATOM 145 CB ARG A 8 9.455 -0.473 8.000 1.00 0.00 C ATOM 146 CG ARG A 8 10.396 -0.158 6.844 1.00 0.00 C ATOM 147 CD ARG A 8 11.556 0.728 7.283 1.00 0.00 C ATOM 148 NE ARG A 8 11.122 1.880 8.078 1.00 0.00 N ATOM 149 CZ ARG A 8 11.690 3.088 8.018 1.00 0.00 C ATOM 150 NH1 ARG A 8 12.651 3.339 7.136 1.00 0.00 N ATOM 151 NH2 ARG A 8 11.287 4.048 8.841 1.00 0.00 N ATOM 0 H ARG A 8 10.438 -2.721 8.074 1.00 0.00 H new ATOM 0 HA ARG A 8 7.779 -1.706 8.505 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.784 0.373 8.147 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.042 -0.576 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.786 -1.088 6.429 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.841 0.338 6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.260 0.134 7.866 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.091 1.082 6.402 1.00 0.00 H new ATOM 0 HE ARG A 8 10.337 1.752 8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.961 2.607 6.497 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.079 4.264 7.097 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.546 3.863 9.517 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.719 4.971 8.798 1.00 0.00 H new ATOM 165 N LEU A 9 8.602 -2.679 5.570 1.00 0.00 N ATOM 166 CA LEU A 9 8.088 -2.914 4.223 1.00 0.00 C ATOM 167 C LEU A 9 7.002 -3.980 4.231 1.00 0.00 C ATOM 168 O LEU A 9 6.050 -3.910 3.460 1.00 0.00 O ATOM 169 CB LEU A 9 9.218 -3.323 3.279 1.00 0.00 C ATOM 170 CG LEU A 9 10.232 -2.221 2.979 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.341 -2.748 2.081 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.541 -1.033 2.338 1.00 0.00 C ATOM 0 H LEU A 9 9.432 -3.224 5.803 1.00 0.00 H new ATOM 0 HA LEU A 9 7.652 -1.981 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.744 -4.174 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.783 -3.662 2.339 1.00 0.00 H new ATOM 0 HG LEU A 9 10.681 -1.894 3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.055 -1.950 1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.851 -3.573 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.913 -3.100 1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.275 -0.254 2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.069 -1.346 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.782 -0.644 3.017 1.00 0.00 H new ATOM 184 N GLU A 10 7.145 -4.969 5.106 1.00 0.00 N ATOM 185 CA GLU A 10 6.113 -5.986 5.280 1.00 0.00 C ATOM 186 C GLU A 10 4.848 -5.316 5.795 1.00 0.00 C ATOM 187 O GLU A 10 3.728 -5.639 5.389 1.00 0.00 O ATOM 188 CB GLU A 10 6.569 -7.045 6.281 1.00 0.00 C ATOM 189 CG GLU A 10 5.762 -8.329 6.225 1.00 0.00 C ATOM 190 CD GLU A 10 6.110 -9.168 5.016 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.043 -9.995 5.119 1.00 0.00 O ATOM 192 OE2 GLU A 10 5.464 -9.009 3.961 1.00 0.00 O ATOM 0 H GLU A 10 7.962 -5.089 5.704 1.00 0.00 H new ATOM 0 HA GLU A 10 5.922 -6.471 4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.618 -7.278 6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.506 -6.631 7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.940 -8.908 7.131 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.699 -8.088 6.205 1.00 0.00 H new ATOM 199 N ARG A 11 5.054 -4.346 6.672 1.00 0.00 N ATOM 200 CA ARG A 11 3.966 -3.590 7.257 1.00 0.00 C ATOM 201 C ARG A 11 3.448 -2.590 6.245 1.00 0.00 C ATOM 202 O ARG A 11 2.255 -2.328 6.189 1.00 0.00 O ATOM 203 CB ARG A 11 4.411 -2.875 8.539 1.00 0.00 C ATOM 204 CG ARG A 11 4.605 -3.815 9.718 1.00 0.00 C ATOM 205 CD ARG A 11 4.880 -3.054 11.005 1.00 0.00 C ATOM 206 NE ARG A 11 6.244 -2.536 11.069 1.00 0.00 N ATOM 207 CZ ARG A 11 6.546 -1.279 11.380 1.00 0.00 C ATOM 208 NH1 ARG A 11 5.585 -0.378 11.558 1.00 0.00 N ATOM 209 NH2 ARG A 11 7.811 -0.923 11.509 1.00 0.00 N ATOM 0 H ARG A 11 5.979 -4.064 6.996 1.00 0.00 H new ATOM 0 HA ARG A 11 3.167 -4.281 7.527 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.345 -2.348 8.347 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.668 -2.122 8.803 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.714 -4.431 9.843 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.434 -4.492 9.511 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.176 -2.226 11.091 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.704 -3.711 11.856 1.00 0.00 H new ATOM 0 HE ARG A 11 7.011 -3.177 10.863 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.607 -0.649 11.456 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.826 0.584 11.796 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.551 -1.611 11.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.048 0.040 11.747 1.00 0.00 H new ATOM 223 N ALA A 12 4.360 -2.059 5.435 1.00 0.00 N ATOM 224 CA ALA A 12 3.997 -1.162 4.345 1.00 0.00 C ATOM 225 C ALA A 12 3.157 -1.888 3.310 1.00 0.00 C ATOM 226 O ALA A 12 2.302 -1.289 2.665 1.00 0.00 O ATOM 227 CB ALA A 12 5.237 -0.578 3.681 1.00 0.00 C ATOM 0 H ALA A 12 5.361 -2.237 5.515 1.00 0.00 H new ATOM 0 HA ALA A 12 3.412 -0.347 4.770 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.937 0.087 2.871 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.814 -0.017 4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.849 -1.385 3.279 1.00 0.00 H new ATOM 233 N GLN A 13 3.395 -3.184 3.161 1.00 0.00 N ATOM 234 CA GLN A 13 2.651 -3.974 2.188 1.00 0.00 C ATOM 235 C GLN A 13 1.186 -4.054 2.600 1.00 0.00 C ATOM 236 O GLN A 13 0.284 -3.763 1.812 1.00 0.00 O ATOM 237 CB GLN A 13 3.234 -5.382 2.054 1.00 0.00 C ATOM 238 CG GLN A 13 2.585 -6.195 0.943 1.00 0.00 C ATOM 239 CD GLN A 13 3.100 -7.620 0.864 1.00 0.00 C ATOM 240 OE1 GLN A 13 2.382 -8.526 0.437 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.340 -7.827 1.277 1.00 0.00 N ATOM 0 H GLN A 13 4.089 -3.707 3.695 1.00 0.00 H new ATOM 0 HA GLN A 13 2.731 -3.483 1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.305 -5.309 1.864 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.114 -5.910 3.000 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.506 -6.214 1.098 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.761 -5.699 -0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.899 -7.047 1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.737 -8.766 1.249 1.00 0.00 H new ATOM 250 N SER A 14 0.964 -4.432 3.849 1.00 0.00 N ATOM 251 CA SER A 14 -0.378 -4.509 4.400 1.00 0.00 C ATOM 252 C SER A 14 -0.956 -3.104 4.568 1.00 0.00 C ATOM 253 O SER A 14 -2.159 -2.886 4.395 1.00 0.00 O ATOM 254 CB SER A 14 -0.349 -5.246 5.744 1.00 0.00 C ATOM 255 OG SER A 14 -1.653 -5.430 6.267 1.00 0.00 O ATOM 0 H SER A 14 1.702 -4.692 4.503 1.00 0.00 H new ATOM 0 HA SER A 14 -1.016 -5.065 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.133 -6.215 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.253 -4.681 6.456 1.00 0.00 H new ATOM 0 HG SER A 14 -1.598 -5.904 7.123 1.00 0.00 H new ATOM 261 N GLN A 15 -0.085 -2.152 4.890 1.00 0.00 N ATOM 262 CA GLN A 15 -0.493 -0.770 5.093 1.00 0.00 C ATOM 263 C GLN A 15 -0.966 -0.153 3.789 1.00 0.00 C ATOM 264 O GLN A 15 -1.925 0.594 3.786 1.00 0.00 O ATOM 265 CB GLN A 15 0.657 0.060 5.658 1.00 0.00 C ATOM 266 CG GLN A 15 0.254 1.472 6.050 1.00 0.00 C ATOM 267 CD GLN A 15 -0.734 1.493 7.196 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.948 1.475 6.993 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.219 1.529 8.412 1.00 0.00 N ATOM 0 H GLN A 15 0.914 -2.317 5.016 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.315 -0.770 5.809 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.065 -0.448 6.532 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.455 0.111 4.917 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.144 2.036 6.330 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.184 1.975 5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.793 1.543 8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.834 1.543 9.226 1.00 0.00 H new ATOM 278 N GLY A 16 -0.285 -0.462 2.691 1.00 0.00 N ATOM 279 CA GLY A 16 -0.696 0.047 1.394 1.00 0.00 C ATOM 280 C GLY A 16 -2.098 -0.395 1.038 1.00 0.00 C ATOM 281 O GLY A 16 -2.908 0.392 0.543 1.00 0.00 O ATOM 0 H GLY A 16 0.544 -1.056 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.648 1.136 1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.000 -0.300 0.630 1.00 0.00 H new ATOM 285 N TYR A 17 -2.392 -1.658 1.319 1.00 0.00 N ATOM 286 CA TYR A 17 -3.721 -2.207 1.089 1.00 0.00 C ATOM 287 C TYR A 17 -4.738 -1.453 1.940 1.00 0.00 C ATOM 288 O TYR A 17 -5.768 -0.995 1.449 1.00 0.00 O ATOM 289 CB TYR A 17 -3.730 -3.697 1.447 1.00 0.00 C ATOM 290 CG TYR A 17 -4.848 -4.485 0.806 1.00 0.00 C ATOM 291 CD1 TYR A 17 -6.137 -4.466 1.328 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.605 -5.261 -0.319 1.00 0.00 C ATOM 293 CE1 TYR A 17 -7.151 -5.200 0.742 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.611 -6.000 -0.907 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.883 -5.967 -0.373 1.00 0.00 C ATOM 296 OH TYR A 17 -7.884 -6.713 -0.950 1.00 0.00 O ATOM 0 H TYR A 17 -1.724 -2.324 1.708 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.987 -2.095 0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.777 -4.135 1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.805 -3.798 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.348 -3.870 2.203 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.611 -5.287 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.149 -5.173 1.155 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.404 -6.601 -1.780 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.746 -6.271 -0.805 1.00 0.00 H new ATOM 306 N LYS A 18 -4.405 -1.305 3.214 1.00 0.00 N ATOM 307 CA LYS A 18 -5.236 -0.581 4.170 1.00 0.00 C ATOM 308 C LYS A 18 -5.343 0.891 3.791 1.00 0.00 C ATOM 309 O LYS A 18 -6.395 1.504 3.946 1.00 0.00 O ATOM 310 CB LYS A 18 -4.626 -0.737 5.564 1.00 0.00 C ATOM 311 CG LYS A 18 -5.329 0.031 6.667 1.00 0.00 C ATOM 312 CD LYS A 18 -4.631 -0.196 7.998 1.00 0.00 C ATOM 313 CE LYS A 18 -5.268 0.603 9.117 1.00 0.00 C ATOM 314 NZ LYS A 18 -4.612 0.326 10.422 1.00 0.00 N ATOM 0 H LYS A 18 -3.548 -1.684 3.617 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.245 -0.994 4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.623 -1.795 5.825 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.585 -0.415 5.526 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.337 1.095 6.430 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.369 -0.288 6.735 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.662 -1.257 8.247 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.580 0.080 7.908 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.198 1.667 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.328 0.360 9.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.071 0.888 11.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.700 -0.685 10.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.605 0.582 10.366 1.00 0.00 H new ATOM 328 N ALA A 19 -4.253 1.445 3.273 1.00 0.00 N ATOM 329 CA ALA A 19 -4.214 2.839 2.857 1.00 0.00 C ATOM 330 C ALA A 19 -5.114 3.072 1.655 1.00 0.00 C ATOM 331 O ALA A 19 -5.481 4.201 1.354 1.00 0.00 O ATOM 332 CB ALA A 19 -2.793 3.262 2.538 1.00 0.00 C ATOM 0 H ALA A 19 -3.377 0.943 3.131 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.581 3.447 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.785 4.307 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.170 3.141 3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.401 2.642 1.731 1.00 0.00 H new ATOM 338 N GLY A 20 -5.453 2.002 0.964 1.00 0.00 N ATOM 339 CA GLY A 20 -6.425 2.092 -0.097 1.00 0.00 C ATOM 340 C GLY A 20 -7.803 2.420 0.436 1.00 0.00 C ATOM 341 O GLY A 20 -8.606 3.065 -0.237 1.00 0.00 O ATOM 0 H GLY A 20 -5.071 1.069 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.118 2.858 -0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.460 1.148 -0.640 1.00 0.00 H new ATOM 345 N LEU A 21 -8.073 1.973 1.652 1.00 0.00 N ATOM 346 CA LEU A 21 -9.348 2.234 2.296 1.00 0.00 C ATOM 347 C LEU A 21 -9.232 3.444 3.216 1.00 0.00 C ATOM 348 O LEU A 21 -10.013 4.395 3.129 1.00 0.00 O ATOM 349 CB LEU A 21 -9.810 1.018 3.119 1.00 0.00 C ATOM 350 CG LEU A 21 -10.080 -0.280 2.342 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.805 0.003 1.037 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.792 -1.043 2.084 1.00 0.00 C ATOM 0 H LEU A 21 -7.422 1.425 2.214 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.083 2.432 1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.052 0.811 3.874 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.722 1.293 3.649 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.725 -0.904 2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.983 -0.934 0.509 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.759 0.487 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.195 0.659 0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.015 -1.957 1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.113 -0.423 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.323 -1.298 3.035 1.00 0.00 H new ATOM 364 N ASN A 22 -8.228 3.402 4.077 1.00 0.00 N ATOM 365 CA ASN A 22 -8.069 4.376 5.142 1.00 0.00 C ATOM 366 C ASN A 22 -7.114 5.503 4.780 1.00 0.00 C ATOM 367 O ASN A 22 -7.310 6.644 5.200 1.00 0.00 O ATOM 368 CB ASN A 22 -7.546 3.680 6.390 1.00 0.00 C ATOM 369 CG ASN A 22 -8.610 2.869 7.101 1.00 0.00 C ATOM 370 OD1 ASN A 22 -8.827 1.701 6.784 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.273 3.471 8.075 1.00 0.00 N ATOM 0 H ASN A 22 -7.499 2.689 4.056 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.051 4.817 5.314 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.720 3.025 6.115 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.146 4.427 7.076 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.992 2.964 8.591 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.065 4.442 8.309 1.00 0.00 H new ATOM 378 N GLY A 23 -6.089 5.192 4.003 1.00 0.00 N ATOM 379 CA GLY A 23 -5.031 6.163 3.771 1.00 0.00 C ATOM 380 C GLY A 23 -5.393 7.122 2.667 1.00 0.00 C ATOM 381 O GLY A 23 -4.829 8.214 2.560 1.00 0.00 O ATOM 0 H GLY A 23 -5.967 4.296 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.839 6.719 4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.108 5.643 3.514 1.00 0.00 H new ATOM 385 N ARG A 24 -6.365 6.701 1.873 1.00 0.00 N ATOM 386 CA ARG A 24 -6.835 7.436 0.702 1.00 0.00 C ATOM 387 C ARG A 24 -5.735 7.632 -0.346 1.00 0.00 C ATOM 388 O ARG A 24 -5.676 6.905 -1.342 1.00 0.00 O ATOM 389 CB ARG A 24 -7.434 8.786 1.104 1.00 0.00 C ATOM 390 CG ARG A 24 -8.014 9.551 -0.070 1.00 0.00 C ATOM 391 CD ARG A 24 -8.617 10.875 0.357 1.00 0.00 C ATOM 392 NE ARG A 24 -9.251 11.550 -0.769 1.00 0.00 N ATOM 393 CZ ARG A 24 -10.036 12.614 -0.650 1.00 0.00 C ATOM 394 NH1 ARG A 24 -10.247 13.153 0.543 1.00 0.00 N ATOM 395 NH2 ARG A 24 -10.611 13.140 -1.726 1.00 0.00 N ATOM 0 H ARG A 24 -6.861 5.823 2.025 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.615 6.827 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.215 8.624 1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.663 9.392 1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.232 9.730 -0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.778 8.944 -0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.352 10.707 1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.840 11.513 0.777 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.081 11.182 -1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.806 12.750 1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.850 13.970 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.449 12.726 -2.644 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.214 13.957 -1.634 1.00 0.00 H new ATOM 409 N SER A 25 -4.866 8.604 -0.117 1.00 0.00 N ATOM 410 CA SER A 25 -3.874 8.998 -1.107 1.00 0.00 C ATOM 411 C SER A 25 -2.580 8.202 -0.947 1.00 0.00 C ATOM 412 O SER A 25 -2.353 7.550 0.072 1.00 0.00 O ATOM 413 CB SER A 25 -3.575 10.490 -0.976 1.00 0.00 C ATOM 414 OG SER A 25 -4.772 11.255 -0.933 1.00 0.00 O ATOM 0 H SER A 25 -4.827 9.138 0.751 1.00 0.00 H new ATOM 0 HA SER A 25 -4.284 8.788 -2.095 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.994 10.669 -0.071 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.963 10.816 -1.817 1.00 0.00 H new ATOM 0 HG SER A 25 -4.550 12.206 -0.847 1.00 0.00 H new ATOM 420 N GLN A 26 -1.728 8.288 -1.960 1.00 0.00 N ATOM 421 CA GLN A 26 -0.429 7.627 -1.946 1.00 0.00 C ATOM 422 C GLN A 26 0.567 8.486 -1.188 1.00 0.00 C ATOM 423 O GLN A 26 1.668 8.051 -0.847 1.00 0.00 O ATOM 424 CB GLN A 26 0.061 7.423 -3.375 1.00 0.00 C ATOM 425 CG GLN A 26 -1.016 6.896 -4.306 1.00 0.00 C ATOM 426 CD GLN A 26 -0.629 6.963 -5.771 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.485 7.100 -6.642 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.661 6.869 -6.056 1.00 0.00 N ATOM 0 H GLN A 26 -1.917 8.816 -2.812 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.523 6.658 -1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.436 8.370 -3.763 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.900 6.727 -3.369 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.239 5.862 -4.043 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.931 7.468 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.342 6.756 -5.305 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.973 6.910 -7.026 1.00 0.00 H new ATOM 437 N GLU A 27 0.162 9.721 -0.939 1.00 0.00 N ATOM 438 CA GLU A 27 0.972 10.679 -0.205 1.00 0.00 C ATOM 439 C GLU A 27 1.001 10.317 1.282 1.00 0.00 C ATOM 440 O GLU A 27 1.743 10.897 2.069 1.00 0.00 O ATOM 441 CB GLU A 27 0.400 12.083 -0.435 1.00 0.00 C ATOM 442 CG GLU A 27 1.319 13.225 -0.032 1.00 0.00 C ATOM 443 CD GLU A 27 0.932 13.851 1.291 1.00 0.00 C ATOM 444 OE1 GLU A 27 -0.197 14.380 1.394 1.00 0.00 O ATOM 445 OE2 GLU A 27 1.750 13.831 2.232 1.00 0.00 O ATOM 0 H GLU A 27 -0.740 10.088 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 27 2.001 10.656 -0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.154 12.190 -1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.533 12.174 0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.343 12.856 0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.303 13.989 -0.809 1.00 0.00 H new ATOM 452 N ALA A 28 0.202 9.322 1.651 1.00 0.00 N ATOM 453 CA ALA A 28 0.151 8.836 3.021 1.00 0.00 C ATOM 454 C ALA A 28 1.167 7.724 3.237 1.00 0.00 C ATOM 455 O ALA A 28 0.998 6.882 4.119 1.00 0.00 O ATOM 456 CB ALA A 28 -1.242 8.331 3.350 1.00 0.00 C ATOM 0 H ALA A 28 -0.425 8.833 1.011 1.00 0.00 H new ATOM 0 HA ALA A 28 0.396 9.666 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.265 7.970 4.378 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.960 9.143 3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.503 7.517 2.674 1.00 0.00 H new ATOM 462 N CYS A 29 2.216 7.718 2.428 1.00 0.00 N ATOM 463 CA CYS A 29 3.274 6.726 2.550 1.00 0.00 C ATOM 464 C CYS A 29 4.487 7.327 3.273 1.00 0.00 C ATOM 465 O CYS A 29 5.331 7.969 2.646 1.00 0.00 O ATOM 466 CB CYS A 29 3.677 6.217 1.160 1.00 0.00 C ATOM 467 SG CYS A 29 4.957 4.939 1.171 1.00 0.00 S ATOM 0 H CYS A 29 2.358 8.393 1.676 1.00 0.00 H new ATOM 0 HA CYS A 29 2.904 5.886 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.792 5.823 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.029 7.061 0.566 1.00 0.00 H new ATOM 0 HG CYS A 29 4.399 3.767 1.245 1.00 0.00 H new ATOM 473 N PRO A 30 4.559 7.165 4.611 1.00 0.00 N ATOM 474 CA PRO A 30 5.617 7.760 5.444 1.00 0.00 C ATOM 475 C PRO A 30 6.818 6.847 5.732 1.00 0.00 C ATOM 476 O PRO A 30 7.823 7.299 6.285 1.00 0.00 O ATOM 477 CB PRO A 30 4.862 8.017 6.739 1.00 0.00 C ATOM 478 CG PRO A 30 3.932 6.853 6.854 1.00 0.00 C ATOM 479 CD PRO A 30 3.566 6.454 5.442 1.00 0.00 C ATOM 0 HA PRO A 30 6.067 8.622 4.952 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.539 8.072 7.591 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.318 8.961 6.703 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.409 6.026 7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.043 7.122 7.424 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.626 5.375 5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.548 6.752 5.193 1.00 0.00 H new ATOM 487 N TYR A 31 6.715 5.572 5.374 1.00 0.00 N ATOM 488 CA TYR A 31 7.728 4.582 5.753 1.00 0.00 C ATOM 489 C TYR A 31 9.090 4.876 5.122 1.00 0.00 C ATOM 490 O TYR A 31 10.107 4.948 5.813 1.00 0.00 O ATOM 491 CB TYR A 31 7.275 3.168 5.358 1.00 0.00 C ATOM 492 CG TYR A 31 6.097 2.657 6.157 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.278 2.123 7.425 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.808 2.707 5.644 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.208 1.651 8.162 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.732 2.238 6.374 1.00 0.00 C ATOM 497 CZ TYR A 31 3.936 1.711 7.633 1.00 0.00 C ATOM 498 OH TYR A 31 2.866 1.242 8.363 1.00 0.00 O ATOM 0 H TYR A 31 5.944 5.196 4.823 1.00 0.00 H new ATOM 0 HA TYR A 31 7.839 4.644 6.836 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.013 3.163 4.300 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.112 2.481 5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.272 2.075 7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.643 3.119 4.659 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.367 1.237 9.147 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.735 2.284 5.961 1.00 0.00 H new ATOM 0 HH TYR A 31 3.049 1.352 9.319 1.00 0.00 H new ATOM 508 N GLN A 32 9.091 5.057 3.815 1.00 0.00 N ATOM 509 CA GLN A 32 10.314 5.199 3.032 1.00 0.00 C ATOM 510 C GLN A 32 9.901 5.731 1.665 1.00 0.00 C ATOM 511 O GLN A 32 8.702 5.900 1.422 1.00 0.00 O ATOM 512 CB GLN A 32 10.992 3.819 2.907 1.00 0.00 C ATOM 513 CG GLN A 32 12.395 3.822 2.315 1.00 0.00 C ATOM 514 CD GLN A 32 13.482 4.075 3.339 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.273 4.754 4.343 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.651 3.509 3.091 1.00 0.00 N ATOM 0 H GLN A 32 8.238 5.111 3.258 1.00 0.00 H new ATOM 0 HA GLN A 32 11.024 5.881 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.037 3.366 3.897 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.360 3.179 2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.579 2.863 1.831 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.452 4.586 1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.780 2.954 2.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.424 3.628 3.746 1.00 0.00 H new ATOM 525 N GLN A 33 10.834 6.018 0.778 1.00 0.00 N ATOM 526 CA GLN A 33 10.446 6.351 -0.572 1.00 0.00 C ATOM 527 C GLN A 33 10.560 5.154 -1.514 1.00 0.00 C ATOM 528 O GLN A 33 9.556 4.529 -1.836 1.00 0.00 O ATOM 529 CB GLN A 33 11.212 7.561 -1.101 1.00 0.00 C ATOM 530 CG GLN A 33 12.705 7.563 -0.816 1.00 0.00 C ATOM 531 CD GLN A 33 13.373 8.860 -1.224 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.766 9.930 -1.173 1.00 0.00 O ATOM 533 NE2 GLN A 33 14.626 8.775 -1.641 1.00 0.00 N ATOM 0 H GLN A 33 11.837 6.027 0.962 1.00 0.00 H new ATOM 0 HA GLN A 33 9.392 6.627 -0.537 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.065 7.620 -2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.776 8.462 -0.670 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.868 7.393 0.248 1.00 0.00 H new ATOM 0 HG3 GLN A 33 13.174 6.734 -1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 33 15.094 7.869 -1.668 1.00 0.00 H new ATOM 0 HE22 GLN A 33 15.124 9.615 -1.935 1.00 0.00 H new ATOM 542 N VAL A 34 11.761 4.790 -1.916 1.00 0.00 N ATOM 543 CA VAL A 34 11.916 3.793 -2.962 1.00 0.00 C ATOM 544 C VAL A 34 11.487 2.423 -2.468 1.00 0.00 C ATOM 545 O VAL A 34 10.659 1.750 -3.093 1.00 0.00 O ATOM 546 CB VAL A 34 13.364 3.731 -3.474 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.495 2.686 -4.567 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.801 5.099 -3.977 1.00 0.00 C ATOM 0 H VAL A 34 12.634 5.162 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 34 11.273 4.092 -3.790 1.00 0.00 H new ATOM 0 HB VAL A 34 14.017 3.443 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.526 2.655 -4.919 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.217 1.709 -4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.836 2.943 -5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.828 5.043 -4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.148 5.413 -4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.741 5.822 -3.164 1.00 0.00 H new ATOM 558 N ASP A 35 12.014 2.036 -1.316 1.00 0.00 N ATOM 559 CA ASP A 35 11.695 0.737 -0.738 1.00 0.00 C ATOM 560 C ASP A 35 10.200 0.666 -0.468 1.00 0.00 C ATOM 561 O ASP A 35 9.505 -0.279 -0.873 1.00 0.00 O ATOM 562 CB ASP A 35 12.461 0.508 0.575 1.00 0.00 C ATOM 563 CG ASP A 35 13.969 0.601 0.431 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.566 -0.271 -0.232 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.575 1.537 1.007 1.00 0.00 O ATOM 0 H ASP A 35 12.661 2.599 -0.764 1.00 0.00 H new ATOM 0 HA ASP A 35 11.991 -0.038 -1.445 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.130 1.242 1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.203 -0.476 0.968 1.00 0.00 H new ATOM 570 N ALA A 36 9.707 1.711 0.182 1.00 0.00 N ATOM 571 CA ALA A 36 8.322 1.766 0.596 1.00 0.00 C ATOM 572 C ALA A 36 7.381 1.702 -0.581 1.00 0.00 C ATOM 573 O ALA A 36 6.545 0.829 -0.628 1.00 0.00 O ATOM 574 CB ALA A 36 8.054 3.010 1.403 1.00 0.00 C ATOM 0 H ALA A 36 10.254 2.535 0.433 1.00 0.00 H new ATOM 0 HA ALA A 36 8.139 0.891 1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.006 3.030 1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.686 3.011 2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.275 3.890 0.799 1.00 0.00 H new ATOM 580 N ARG A 37 7.526 2.596 -1.556 1.00 0.00 N ATOM 581 CA ARG A 37 6.553 2.655 -2.642 1.00 0.00 C ATOM 582 C ARG A 37 6.574 1.380 -3.477 1.00 0.00 C ATOM 583 O ARG A 37 5.579 1.047 -4.115 1.00 0.00 O ATOM 584 CB ARG A 37 6.740 3.895 -3.526 1.00 0.00 C ATOM 585 CG ARG A 37 6.117 5.157 -2.936 1.00 0.00 C ATOM 586 CD ARG A 37 7.072 5.844 -1.981 1.00 0.00 C ATOM 587 NE ARG A 37 6.415 6.757 -1.048 1.00 0.00 N ATOM 588 CZ ARG A 37 6.682 8.061 -0.976 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.418 8.645 -1.917 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.191 8.786 0.025 1.00 0.00 N ATOM 0 H ARG A 37 8.287 3.273 -1.617 1.00 0.00 H new ATOM 0 HA ARG A 37 5.571 2.739 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.805 4.063 -3.683 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.300 3.704 -4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.846 5.842 -3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.196 4.901 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.612 5.086 -1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.812 6.399 -2.558 1.00 0.00 H new ATOM 0 HE ARG A 37 5.712 6.375 -0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.780 8.095 -2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.621 9.643 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.610 8.344 0.738 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.395 9.784 0.080 1.00 0.00 H new ATOM 604 N SER A 38 7.680 0.645 -3.438 1.00 0.00 N ATOM 605 CA SER A 38 7.764 -0.623 -4.141 1.00 0.00 C ATOM 606 C SER A 38 6.836 -1.643 -3.483 1.00 0.00 C ATOM 607 O SER A 38 6.187 -2.440 -4.162 1.00 0.00 O ATOM 608 CB SER A 38 9.207 -1.136 -4.148 1.00 0.00 C ATOM 609 OG SER A 38 10.084 -0.194 -4.753 1.00 0.00 O ATOM 0 H SER A 38 8.525 0.906 -2.929 1.00 0.00 H new ATOM 0 HA SER A 38 7.450 -0.476 -5.174 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.530 -1.334 -3.126 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.257 -2.082 -4.687 1.00 0.00 H new ATOM 0 HG SER A 38 10.556 0.308 -4.056 1.00 0.00 H new ATOM 615 N TYR A 39 6.770 -1.605 -2.153 1.00 0.00 N ATOM 616 CA TYR A 39 5.885 -2.500 -1.411 1.00 0.00 C ATOM 617 C TYR A 39 4.511 -1.879 -1.155 1.00 0.00 C ATOM 618 O TYR A 39 3.475 -2.471 -1.464 1.00 0.00 O ATOM 619 CB TYR A 39 6.527 -2.897 -0.081 1.00 0.00 C ATOM 620 CG TYR A 39 7.442 -4.097 -0.184 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.712 -3.991 -0.742 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.028 -5.339 0.277 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.541 -5.093 -0.837 1.00 0.00 C ATOM 624 CE2 TYR A 39 7.851 -6.444 0.184 1.00 0.00 C ATOM 625 CZ TYR A 39 9.104 -6.316 -0.372 1.00 0.00 C ATOM 626 OH TYR A 39 9.921 -7.419 -0.465 1.00 0.00 O ATOM 0 H TYR A 39 7.315 -0.969 -1.571 1.00 0.00 H new ATOM 0 HA TYR A 39 5.737 -3.386 -2.029 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.094 -2.050 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.741 -3.111 0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.055 -3.034 -1.106 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.046 -5.443 0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.525 -4.997 -1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.513 -7.404 0.546 1.00 0.00 H new ATOM 0 HH TYR A 39 9.461 -8.199 -0.091 1.00 0.00 H new ATOM 636 N TRP A 40 4.534 -0.681 -0.601 1.00 0.00 N ATOM 637 CA TRP A 40 3.346 0.038 -0.163 1.00 0.00 C ATOM 638 C TRP A 40 2.405 0.323 -1.331 1.00 0.00 C ATOM 639 O TRP A 40 1.212 0.027 -1.256 1.00 0.00 O ATOM 640 CB TRP A 40 3.802 1.342 0.503 1.00 0.00 C ATOM 641 CG TRP A 40 2.745 2.093 1.252 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.456 1.989 2.581 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.867 3.094 0.729 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.454 2.861 2.915 1.00 0.00 N ATOM 645 CE2 TRP A 40 1.073 3.549 1.797 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.673 3.648 -0.537 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.104 4.531 1.638 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.708 4.623 -0.695 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.065 5.058 0.389 1.00 0.00 C ATOM 0 H TRP A 40 5.399 -0.166 -0.438 1.00 0.00 H new ATOM 0 HA TRP A 40 2.788 -0.572 0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.615 1.112 1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.211 1.997 -0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.946 1.317 3.270 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.056 2.978 3.847 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.267 3.320 -1.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.495 4.866 2.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.547 5.057 -1.671 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.809 5.825 0.234 1.00 0.00 H new ATOM 660 N LEU A 41 2.938 0.874 -2.422 1.00 0.00 N ATOM 661 CA LEU A 41 2.104 1.221 -3.570 1.00 0.00 C ATOM 662 C LEU A 41 1.649 -0.026 -4.309 1.00 0.00 C ATOM 663 O LEU A 41 0.613 -0.019 -4.981 1.00 0.00 O ATOM 664 CB LEU A 41 2.832 2.172 -4.525 1.00 0.00 C ATOM 665 CG LEU A 41 2.632 3.656 -4.234 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.380 4.502 -5.248 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.150 3.993 -4.252 1.00 0.00 C ATOM 0 H LEU A 41 3.929 1.087 -2.534 1.00 0.00 H new ATOM 0 HA LEU A 41 1.223 1.737 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.899 1.951 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.497 1.968 -5.542 1.00 0.00 H new ATOM 0 HG LEU A 41 3.031 3.876 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.226 5.558 -5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.444 4.272 -5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.007 4.284 -6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.016 5.054 -4.043 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.736 3.761 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.634 3.406 -3.492 1.00 0.00 H new ATOM 679 N GLY A 42 2.413 -1.098 -4.167 1.00 0.00 N ATOM 680 CA GLY A 42 2.037 -2.359 -4.766 1.00 0.00 C ATOM 681 C GLY A 42 0.768 -2.912 -4.152 1.00 0.00 C ATOM 682 O GLY A 42 -0.134 -3.353 -4.864 1.00 0.00 O ATOM 0 H GLY A 42 3.289 -1.116 -3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.894 -2.225 -5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.846 -3.078 -4.640 1.00 0.00 H new ATOM 686 N GLY A 43 0.693 -2.870 -2.826 1.00 0.00 N ATOM 687 CA GLY A 43 -0.498 -3.324 -2.133 1.00 0.00 C ATOM 688 C GLY A 43 -1.640 -2.334 -2.262 1.00 0.00 C ATOM 689 O GLY A 43 -2.811 -2.706 -2.211 1.00 0.00 O ATOM 0 H GLY A 43 1.438 -2.529 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.807 -4.289 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.268 -3.478 -1.079 1.00 0.00 H new ATOM 693 N TRP A 44 -1.283 -1.067 -2.437 1.00 0.00 N ATOM 694 CA TRP A 44 -2.262 -0.001 -2.616 1.00 0.00 C ATOM 695 C TRP A 44 -3.053 -0.221 -3.904 1.00 0.00 C ATOM 696 O TRP A 44 -4.289 -0.249 -3.896 1.00 0.00 O ATOM 697 CB TRP A 44 -1.543 1.353 -2.650 1.00 0.00 C ATOM 698 CG TRP A 44 -2.451 2.538 -2.560 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.970 3.086 -1.422 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.936 3.334 -3.645 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.750 4.173 -1.734 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.745 4.345 -3.092 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.770 3.290 -5.031 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.378 5.304 -3.876 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.398 4.244 -5.807 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.196 5.237 -5.228 1.00 0.00 C ATOM 0 H TRP A 44 -0.313 -0.751 -2.459 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.962 -0.010 -1.781 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.831 1.393 -1.826 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.967 1.421 -3.573 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.793 2.718 -0.422 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.251 4.756 -1.064 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.161 2.524 -5.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.991 6.074 -3.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.271 4.223 -6.879 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.678 5.965 -5.863 1.00 0.00 H new ATOM 717 N ARG A 45 -2.338 -0.396 -5.012 1.00 0.00 N ATOM 718 CA ARG A 45 -2.982 -0.654 -6.295 1.00 0.00 C ATOM 719 C ARG A 45 -3.680 -2.002 -6.277 1.00 0.00 C ATOM 720 O ARG A 45 -4.741 -2.165 -6.874 1.00 0.00 O ATOM 721 CB ARG A 45 -1.973 -0.623 -7.440 1.00 0.00 C ATOM 722 CG ARG A 45 -1.290 0.717 -7.625 1.00 0.00 C ATOM 723 CD ARG A 45 -0.534 0.763 -8.938 1.00 0.00 C ATOM 724 NE ARG A 45 0.207 2.009 -9.102 1.00 0.00 N ATOM 725 CZ ARG A 45 0.012 2.870 -10.098 1.00 0.00 C ATOM 726 NH1 ARG A 45 -0.945 2.654 -10.994 1.00 0.00 N ATOM 727 NH2 ARG A 45 0.773 3.952 -10.187 1.00 0.00 N ATOM 0 H ARG A 45 -1.319 -0.364 -5.047 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.716 0.135 -6.457 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.214 -1.384 -7.262 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.482 -0.891 -8.366 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.033 1.514 -7.600 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.602 0.896 -6.799 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.157 -0.078 -8.987 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.236 0.648 -9.764 1.00 0.00 H new ATOM 0 HE ARG A 45 0.920 2.235 -8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.535 1.825 -10.921 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.090 3.317 -11.755 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.503 4.121 -9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.629 4.616 -10.948 1.00 0.00 H new ATOM 741 N ASP A 46 -3.070 -2.957 -5.584 1.00 0.00 N ATOM 742 CA ASP A 46 -3.636 -4.293 -5.436 1.00 0.00 C ATOM 743 C ASP A 46 -5.034 -4.208 -4.840 1.00 0.00 C ATOM 744 O ASP A 46 -5.982 -4.750 -5.392 1.00 0.00 O ATOM 745 CB ASP A 46 -2.729 -5.154 -4.554 1.00 0.00 C ATOM 746 CG ASP A 46 -3.177 -6.597 -4.460 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.415 -7.225 -5.511 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.262 -7.122 -3.330 1.00 0.00 O ATOM 0 H ASP A 46 -2.175 -2.829 -5.112 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.707 -4.758 -6.420 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.713 -5.121 -4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.696 -4.726 -3.552 1.00 0.00 H new ATOM 753 N ALA A 47 -5.153 -3.481 -3.735 1.00 0.00 N ATOM 754 CA ALA A 47 -6.437 -3.293 -3.070 1.00 0.00 C ATOM 755 C ALA A 47 -7.465 -2.671 -4.009 1.00 0.00 C ATOM 756 O ALA A 47 -8.637 -3.061 -4.009 1.00 0.00 O ATOM 757 CB ALA A 47 -6.267 -2.420 -1.839 1.00 0.00 C ATOM 0 H ALA A 47 -4.372 -3.010 -3.279 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.803 -4.275 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.233 -2.287 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.574 -2.898 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.873 -1.448 -2.134 1.00 0.00 H new ATOM 763 N ARG A 48 -7.010 -1.718 -4.818 1.00 0.00 N ATOM 764 CA ARG A 48 -7.887 -0.984 -5.721 1.00 0.00 C ATOM 765 C ARG A 48 -8.621 -1.922 -6.668 1.00 0.00 C ATOM 766 O ARG A 48 -9.853 -1.946 -6.702 1.00 0.00 O ATOM 767 CB ARG A 48 -7.084 0.043 -6.530 1.00 0.00 C ATOM 768 CG ARG A 48 -6.500 1.161 -5.684 1.00 0.00 C ATOM 769 CD ARG A 48 -7.592 1.979 -5.017 1.00 0.00 C ATOM 770 NE ARG A 48 -7.049 2.988 -4.110 1.00 0.00 N ATOM 771 CZ ARG A 48 -7.803 3.747 -3.314 1.00 0.00 C ATOM 772 NH1 ARG A 48 -9.127 3.657 -3.367 1.00 0.00 N ATOM 773 NH2 ARG A 48 -7.234 4.613 -2.485 1.00 0.00 N ATOM 0 H ARG A 48 -6.031 -1.436 -4.865 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.627 -0.465 -5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.274 -0.469 -7.050 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -7.729 0.476 -7.294 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.843 0.739 -4.923 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -5.887 1.810 -6.309 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -8.196 2.467 -5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -8.255 1.314 -4.463 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.038 3.119 -4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -9.568 3.007 -4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -9.702 4.238 -2.758 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.218 4.699 -2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.813 5.193 -1.877 1.00 0.00 H new ATOM 787 N ASP A 49 -7.876 -2.718 -7.417 1.00 0.00 N ATOM 788 CA ASP A 49 -8.482 -3.516 -8.466 1.00 0.00 C ATOM 789 C ASP A 49 -8.846 -4.913 -7.966 1.00 0.00 C ATOM 790 O ASP A 49 -9.415 -5.724 -8.698 1.00 0.00 O ATOM 791 CB ASP A 49 -7.581 -3.564 -9.704 1.00 0.00 C ATOM 792 CG ASP A 49 -6.445 -4.553 -9.603 1.00 0.00 C ATOM 793 OD1 ASP A 49 -5.741 -4.564 -8.577 1.00 0.00 O ATOM 794 OD2 ASP A 49 -6.229 -5.298 -10.580 1.00 0.00 O ATOM 0 H ASP A 49 -6.867 -2.827 -7.320 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.415 -3.035 -8.760 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.189 -3.814 -10.573 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.169 -2.570 -9.878 1.00 0.00 H new ATOM 799 N GLU A 50 -8.579 -5.156 -6.688 1.00 0.00 N ATOM 800 CA GLU A 50 -8.945 -6.414 -6.045 1.00 0.00 C ATOM 801 C GLU A 50 -10.385 -6.316 -5.598 1.00 0.00 C ATOM 802 O GLU A 50 -11.138 -7.289 -5.619 1.00 0.00 O ATOM 803 CB GLU A 50 -8.042 -6.701 -4.839 1.00 0.00 C ATOM 804 CG GLU A 50 -8.296 -8.043 -4.168 1.00 0.00 C ATOM 805 CD GLU A 50 -7.996 -9.219 -5.075 1.00 0.00 C ATOM 806 OE1 GLU A 50 -6.827 -9.390 -5.466 1.00 0.00 O ATOM 807 OE2 GLU A 50 -8.927 -9.984 -5.396 1.00 0.00 O ATOM 0 H GLU A 50 -8.107 -4.494 -6.072 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.820 -7.232 -6.754 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -7.002 -6.661 -5.162 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.178 -5.909 -4.103 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.683 -8.117 -3.270 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.337 -8.093 -3.848 1.00 0.00 H new ATOM 814 N LYS A 51 -10.774 -5.108 -5.224 1.00 0.00 N ATOM 815 CA LYS A 51 -12.149 -4.840 -4.872 1.00 0.00 C ATOM 816 C LYS A 51 -12.883 -4.460 -6.136 1.00 0.00 C ATOM 817 O LYS A 51 -14.100 -4.595 -6.245 1.00 0.00 O ATOM 818 CB LYS A 51 -12.245 -3.719 -3.841 1.00 0.00 C ATOM 819 CG LYS A 51 -11.589 -4.052 -2.509 1.00 0.00 C ATOM 820 CD LYS A 51 -11.865 -2.972 -1.475 1.00 0.00 C ATOM 821 CE LYS A 51 -13.355 -2.819 -1.232 1.00 0.00 C ATOM 822 NZ LYS A 51 -13.649 -1.708 -0.296 1.00 0.00 N ATOM 0 H LYS A 51 -10.153 -4.301 -5.158 1.00 0.00 H new ATOM 0 HA LYS A 51 -12.596 -5.727 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -11.781 -2.821 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -13.296 -3.485 -3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -11.962 -5.010 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.513 -4.160 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.364 -3.223 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.449 -2.023 -1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.861 -2.639 -2.180 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -13.755 -3.749 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.677 -1.635 -0.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.187 -1.892 0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.290 -0.816 -0.692 1.00 0.00 H new ATOM 836 N GLN A 52 -12.104 -4.008 -7.107 1.00 0.00 N ATOM 837 CA GLN A 52 -12.633 -3.658 -8.408 1.00 0.00 C ATOM 838 C GLN A 52 -12.961 -4.929 -9.188 1.00 0.00 C ATOM 839 O GLN A 52 -13.721 -4.902 -10.160 1.00 0.00 O ATOM 840 CB GLN A 52 -11.615 -2.806 -9.146 1.00 0.00 C ATOM 841 CG GLN A 52 -12.210 -1.888 -10.200 1.00 0.00 C ATOM 842 CD GLN A 52 -11.211 -0.869 -10.709 1.00 0.00 C ATOM 843 OE1 GLN A 52 -11.273 -0.439 -11.860 1.00 0.00 O ATOM 844 NE2 GLN A 52 -10.286 -0.466 -9.848 1.00 0.00 N ATOM 0 H GLN A 52 -11.097 -3.876 -7.013 1.00 0.00 H new ATOM 0 HA GLN A 52 -13.553 -3.083 -8.298 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -11.071 -2.201 -8.420 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.887 -3.463 -9.623 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -12.573 -2.486 -11.036 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -13.072 -1.369 -9.781 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.269 -0.847 -8.902 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.592 0.225 -10.132 1.00 0.00 H new ATOM 853 N SER A 53 -12.383 -6.045 -8.749 1.00 0.00 N ATOM 854 CA SER A 53 -12.766 -7.360 -9.252 1.00 0.00 C ATOM 855 C SER A 53 -14.243 -7.626 -8.960 1.00 0.00 C ATOM 856 O SER A 53 -14.891 -8.416 -9.642 1.00 0.00 O ATOM 857 CB SER A 53 -11.906 -8.452 -8.610 1.00 0.00 C ATOM 858 OG SER A 53 -10.530 -8.256 -8.891 1.00 0.00 O ATOM 0 H SER A 53 -11.646 -6.063 -8.044 1.00 0.00 H new ATOM 0 HA SER A 53 -12.606 -7.376 -10.330 1.00 0.00 H new ATOM 0 HB2 SER A 53 -12.062 -8.454 -7.531 1.00 0.00 H new ATOM 0 HB3 SER A 53 -12.219 -9.429 -8.979 1.00 0.00 H new ATOM 0 HG SER A 53 -10.283 -7.330 -8.685 1.00 0.00 H new ATOM 864 N GLY A 54 -14.773 -6.939 -7.951 1.00 0.00 N ATOM 865 CA GLY A 54 -16.172 -7.080 -7.603 1.00 0.00 C ATOM 866 C GLY A 54 -17.085 -6.438 -8.622 1.00 0.00 C ATOM 867 O GLY A 54 -18.297 -6.652 -8.605 1.00 0.00 O ATOM 0 H GLY A 54 -14.253 -6.284 -7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -16.417 -8.138 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -16.348 -6.630 -6.626 1.00 0.00 H new ATOM 871 N LEU A 55 -16.510 -5.644 -9.507 1.00 0.00 N ATOM 872 CA LEU A 55 -17.279 -5.010 -10.556 1.00 0.00 C ATOM 873 C LEU A 55 -17.271 -5.883 -11.805 1.00 0.00 C ATOM 874 O LEU A 55 -18.245 -6.580 -12.096 1.00 0.00 O ATOM 875 CB LEU A 55 -16.716 -3.621 -10.868 1.00 0.00 C ATOM 876 CG LEU A 55 -17.544 -2.793 -11.849 1.00 0.00 C ATOM 877 CD1 LEU A 55 -18.925 -2.514 -11.273 1.00 0.00 C ATOM 878 CD2 LEU A 55 -16.827 -1.496 -12.190 1.00 0.00 C ATOM 0 H LEU A 55 -15.514 -5.425 -9.518 1.00 0.00 H new ATOM 0 HA LEU A 55 -18.308 -4.892 -10.216 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -16.623 -3.065 -9.935 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -15.710 -3.736 -11.272 1.00 0.00 H new ATOM 0 HG LEU A 55 -17.667 -3.364 -12.769 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -19.503 -1.923 -11.984 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -19.438 -3.457 -11.084 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.825 -1.962 -10.339 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -17.432 -0.919 -12.890 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -16.672 -0.916 -11.280 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -15.862 -1.722 -12.645 1.00 0.00 H new ATOM 890 N TYR A 56 -16.151 -5.867 -12.517 1.00 0.00 N ATOM 891 CA TYR A 56 -16.023 -6.610 -13.768 1.00 0.00 C ATOM 892 C TYR A 56 -14.562 -6.622 -14.220 1.00 0.00 C ATOM 893 O TYR A 56 -14.257 -6.789 -15.400 1.00 0.00 O ATOM 894 CB TYR A 56 -16.917 -5.967 -14.837 1.00 0.00 C ATOM 895 CG TYR A 56 -17.295 -6.888 -15.981 1.00 0.00 C ATOM 896 CD1 TYR A 56 -18.081 -8.012 -15.757 1.00 0.00 C ATOM 897 CD2 TYR A 56 -16.891 -6.620 -17.283 1.00 0.00 C ATOM 898 CE1 TYR A 56 -18.452 -8.844 -16.799 1.00 0.00 C ATOM 899 CE2 TYR A 56 -17.253 -7.449 -18.328 1.00 0.00 C ATOM 900 CZ TYR A 56 -18.036 -8.557 -18.083 1.00 0.00 C ATOM 901 OH TYR A 56 -18.407 -9.381 -19.124 1.00 0.00 O ATOM 0 H TYR A 56 -15.315 -5.347 -12.250 1.00 0.00 H new ATOM 0 HA TYR A 56 -16.343 -7.641 -13.616 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -17.829 -5.607 -14.361 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -16.405 -5.095 -15.244 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -18.408 -8.240 -14.753 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -16.284 -5.749 -17.482 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -19.064 -9.713 -16.608 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -16.924 -7.230 -19.333 1.00 0.00 H new ATOM 0 HH TYR A 56 -18.033 -9.038 -19.962 1.00 0.00 H new ATOM 911 N LYS A 57 -13.660 -6.476 -13.258 1.00 0.00 N ATOM 912 CA LYS A 57 -12.232 -6.389 -13.536 1.00 0.00 C ATOM 913 C LYS A 57 -11.469 -7.344 -12.632 1.00 0.00 C ATOM 914 O LYS A 57 -10.650 -6.927 -11.809 1.00 0.00 O ATOM 915 CB LYS A 57 -11.717 -4.957 -13.338 1.00 0.00 C ATOM 916 CG LYS A 57 -12.237 -3.956 -14.358 1.00 0.00 C ATOM 917 CD LYS A 57 -11.594 -2.594 -14.160 1.00 0.00 C ATOM 918 CE LYS A 57 -11.981 -1.614 -15.258 1.00 0.00 C ATOM 919 NZ LYS A 57 -13.436 -1.304 -15.263 1.00 0.00 N ATOM 0 H LYS A 57 -13.896 -6.415 -12.268 1.00 0.00 H new ATOM 0 HA LYS A 57 -12.070 -6.668 -14.577 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -11.995 -4.618 -12.340 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.628 -4.967 -13.379 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -12.030 -4.317 -15.365 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -13.320 -3.868 -14.267 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -11.892 -2.190 -13.192 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -10.510 -2.705 -14.139 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -11.417 -0.690 -15.130 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -11.699 -2.029 -16.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -13.640 -0.607 -16.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -13.976 -2.174 -15.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -13.711 -0.914 -14.339 1.00 0.00 H new ATOM 933 N LEU A 58 -11.781 -8.624 -12.758 1.00 0.00 N ATOM 934 CA LEU A 58 -11.123 -9.653 -11.970 1.00 0.00 C ATOM 935 C LEU A 58 -9.761 -10.011 -12.566 1.00 0.00 C ATOM 936 O LEU A 58 -8.748 -9.394 -12.225 1.00 0.00 O ATOM 937 CB LEU A 58 -11.999 -10.910 -11.876 1.00 0.00 C ATOM 938 CG LEU A 58 -13.369 -10.726 -11.216 1.00 0.00 C ATOM 939 CD1 LEU A 58 -14.393 -10.204 -12.216 1.00 0.00 C ATOM 940 CD2 LEU A 58 -13.842 -12.030 -10.593 1.00 0.00 C ATOM 0 H LEU A 58 -12.489 -8.976 -13.402 1.00 0.00 H new ATOM 0 HA LEU A 58 -10.970 -9.255 -10.967 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -12.152 -11.298 -12.883 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -11.450 -11.671 -11.321 1.00 0.00 H new ATOM 0 HG LEU A 58 -13.265 -9.984 -10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -15.356 -10.083 -11.721 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -14.062 -9.242 -12.607 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -14.494 -10.914 -13.037 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -14.817 -11.879 -10.129 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -13.922 -12.794 -11.366 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.126 -12.353 -9.837 1.00 0.00 H new ATOM 952 N GLU A 59 -9.759 -10.996 -13.470 1.00 0.00 N ATOM 953 CA GLU A 59 -8.538 -11.478 -14.116 1.00 0.00 C ATOM 954 C GLU A 59 -7.437 -11.763 -13.089 1.00 0.00 C ATOM 955 O GLU A 59 -7.653 -12.506 -12.128 1.00 0.00 O ATOM 956 CB GLU A 59 -8.045 -10.480 -15.174 1.00 0.00 C ATOM 957 CG GLU A 59 -9.053 -10.219 -16.282 1.00 0.00 C ATOM 958 CD GLU A 59 -8.439 -9.483 -17.454 1.00 0.00 C ATOM 959 OE1 GLU A 59 -7.927 -10.154 -18.374 1.00 0.00 O ATOM 960 OE2 GLU A 59 -8.453 -8.235 -17.461 1.00 0.00 O ATOM 0 H GLU A 59 -10.604 -11.480 -13.773 1.00 0.00 H new ATOM 0 HA GLU A 59 -8.780 -12.416 -14.616 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.802 -9.536 -14.686 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.122 -10.857 -15.615 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.465 -11.168 -16.627 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.884 -9.636 -15.885 1.00 0.00 H new ATOM 967 N HIS A 60 -6.263 -11.182 -13.297 1.00 0.00 N ATOM 968 CA HIS A 60 -5.139 -11.338 -12.380 1.00 0.00 C ATOM 969 C HIS A 60 -4.395 -10.015 -12.274 1.00 0.00 C ATOM 970 O HIS A 60 -4.400 -9.229 -13.220 1.00 0.00 O ATOM 971 CB HIS A 60 -4.178 -12.428 -12.868 1.00 0.00 C ATOM 972 CG HIS A 60 -4.785 -13.795 -12.953 1.00 0.00 C ATOM 973 ND1 HIS A 60 -5.288 -14.328 -14.122 1.00 0.00 N ATOM 974 CD2 HIS A 60 -4.969 -14.741 -12.003 1.00 0.00 C ATOM 975 CE1 HIS A 60 -5.755 -15.538 -13.884 1.00 0.00 C ATOM 976 NE2 HIS A 60 -5.574 -15.812 -12.608 1.00 0.00 N ATOM 0 H HIS A 60 -6.062 -10.591 -14.103 1.00 0.00 H new ATOM 0 HA HIS A 60 -5.523 -11.633 -11.404 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.801 -12.149 -13.852 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.320 -12.466 -12.197 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.691 -14.666 -10.962 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.209 -16.194 -14.612 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.841 -16.681 -12.145 1.00 0.00 H new TER 985 HIS A 60