USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 448 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 26 CYS SG : rot -52:sc= -59.8! USER MOD Set 1.2: A 29 CYS SG : rot -156:sc= -54.3! USER MOD Set 1.3: A 31 ASN : amide:sc= -6.8! C(o=-2.3e+02!,f=-4.3e+02!) USER MOD Set 1.4: A 33 TYR OH : rot 55:sc= -6.89! USER MOD Set 1.5: A 53 CYS SG : rot -148:sc= -51.6! USER MOD Set 1.6: A 56 CYS SG : rot 177:sc= -50! USER MOD Set 2.1: A 11 CYS SG : rot 165:sc= -39! USER MOD Set 2.2: A 13 CYS SG : rot -87:sc= -40! USER MOD Set 2.3: A 15 THR OG1 : rot -135:sc= -3.94! USER MOD Set 2.4: A 23 TYR OH : rot -165:sc= -0.119 USER MOD Set 2.5: A 34 HIS :FLIP no HE2:sc= -7.26! C(o=-1.3e+02!,f=-1.3e+02!) USER MOD Set 2.6: A 37 CYS SG : rot -129:sc= -38.3! USER MOD Set 3.1: A 7 THR OG1 : rot -130:sc= 0.786 USER MOD Set 3.2: A 10 TYR OH : rot -123:sc= 0.891 USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.141 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.518 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.182 (180deg=-0.907) USER MOD Single : A 17 TYR OH : rot 141:sc= 0.133 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -3.53! C(o=-12!,f=-3.5!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.232 F(o=-1.1!,f=-0.23) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -1.73! USER MOD Single : A 55 GLN :FLIP amide:sc= -3.99! C(o=-4.6!,f=-4!) USER MOD Single : A 57 GLN : amide:sc= -2.49! C(o=-2.5!,f=-3!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -20:sc= 0.336 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.960 -4.972 19.622 1.00 0.00 N ATOM 2 CA GLY A 1 2.378 -3.799 20.334 1.00 0.00 C ATOM 3 C GLY A 1 1.183 -3.270 19.550 1.00 0.00 C ATOM 4 O GLY A 1 0.956 -3.657 18.405 1.00 0.00 O ATOM 0 H1 GLY A 1 2.684 -5.847 20.112 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.606 -4.996 18.645 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.997 -4.893 19.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.069 -4.087 21.339 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.129 -3.017 20.444 1.00 0.00 H new ATOM 10 N PRO A 2 0.420 -2.394 20.149 1.00 0.00 N ATOM 11 CA PRO A 2 -0.780 -1.791 19.500 1.00 0.00 C ATOM 12 C PRO A 2 -0.408 -0.917 18.304 1.00 0.00 C ATOM 13 O PRO A 2 -1.203 -0.743 17.379 1.00 0.00 O ATOM 14 CB PRO A 2 -1.424 -0.956 20.617 1.00 0.00 C ATOM 15 CG PRO A 2 -0.324 -0.686 21.592 1.00 0.00 C ATOM 16 CD PRO A 2 0.625 -1.880 21.511 1.00 0.00 C ATOM 0 HA PRO A 2 -1.450 -2.550 19.096 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.839 -0.027 20.225 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.244 -1.497 21.089 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.195 0.240 21.346 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.719 -0.571 22.601 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.660 -1.581 21.675 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.388 -2.632 22.263 1.00 0.00 H new ATOM 24 N LEU A 3 0.804 -0.367 18.333 1.00 0.00 N ATOM 25 CA LEU A 3 1.274 0.493 17.249 1.00 0.00 C ATOM 26 C LEU A 3 0.143 1.388 16.746 1.00 0.00 C ATOM 27 O LEU A 3 0.170 1.862 15.610 1.00 0.00 O ATOM 28 CB LEU A 3 1.818 -0.361 16.096 1.00 0.00 C ATOM 29 CG LEU A 3 3.281 -0.734 16.366 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.357 -1.691 17.558 1.00 0.00 C ATOM 31 CD2 LEU A 3 3.868 -1.419 15.130 1.00 0.00 C ATOM 0 H LEU A 3 1.475 -0.500 19.090 1.00 0.00 H new ATOM 0 HA LEU A 3 2.075 1.126 17.632 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.218 -1.264 15.987 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.741 0.188 15.158 1.00 0.00 H new ATOM 0 HG LEU A 3 3.848 0.170 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.398 -1.954 17.747 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.939 -1.207 18.440 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.789 -2.594 17.336 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.908 -1.685 15.321 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.298 -2.321 14.909 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.817 -0.740 14.279 1.00 0.00 H new ATOM 43 N GLY A 4 -0.851 1.615 17.603 1.00 50.00 N ATOM 44 CA GLY A 4 -1.992 2.455 17.243 1.00 50.00 C ATOM 45 C GLY A 4 -1.971 3.768 18.018 1.00 50.00 C ATOM 46 O GLY A 4 -1.854 3.776 19.244 1.00 50.00 O ATOM 0 H GLY A 4 -0.890 1.231 18.547 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -1.973 2.660 16.173 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -2.920 1.922 17.449 1.00 50.00 H new ATOM 50 N SER A 5 -2.085 4.876 17.294 1.00 50.00 N ATOM 51 CA SER A 5 -2.079 6.195 17.916 1.00 50.00 C ATOM 52 C SER A 5 -2.475 7.258 16.900 1.00 50.00 C ATOM 53 O SER A 5 -3.247 6.990 15.979 1.00 50.00 O ATOM 54 CB SER A 5 -0.688 6.507 18.471 1.00 50.00 C ATOM 55 OG SER A 5 0.137 6.992 17.420 1.00 50.00 O ATOM 0 H SER A 5 -2.182 4.887 16.279 1.00 50.00 H new ATOM 0 HA SER A 5 -2.800 6.198 18.733 1.00 50.00 H new ATOM 0 HB2 SER A 5 -0.759 7.249 19.266 1.00 50.00 H new ATOM 0 HB3 SER A 5 -0.249 5.611 18.910 1.00 50.00 H new ATOM 0 HG SER A 5 1.029 7.195 17.771 1.00 50.00 H new ATOM 61 N ASP A 6 -1.939 8.463 17.064 1.00 50.00 N ATOM 62 CA ASP A 6 -2.244 9.549 16.142 1.00 50.00 C ATOM 63 C ASP A 6 -1.517 9.327 14.821 1.00 50.00 C ATOM 64 O ASP A 6 -0.302 9.501 14.734 1.00 50.00 O ATOM 65 CB ASP A 6 -1.810 10.887 16.745 1.00 50.00 C ATOM 66 CG ASP A 6 -2.216 12.031 15.824 1.00 50.00 C ATOM 67 OD1 ASP A 6 -2.871 11.763 14.830 1.00 50.00 O ATOM 68 OD2 ASP A 6 -1.865 13.161 16.125 1.00 50.00 O ATOM 0 H ASP A 6 -1.298 8.710 17.818 1.00 50.00 H new ATOM 0 HA ASP A 6 -3.319 9.568 15.964 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -2.268 11.019 17.725 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -0.730 10.895 16.894 1.00 50.00 H new ATOM 73 N THR A 7 -2.269 8.925 13.799 1.00 50.00 N ATOM 74 CA THR A 7 -1.687 8.664 12.486 1.00 50.00 C ATOM 75 C THR A 7 -2.423 9.430 11.393 1.00 50.00 C ATOM 76 O THR A 7 -3.525 9.938 11.601 1.00 50.00 O ATOM 77 CB THR A 7 -1.745 7.168 12.179 1.00 50.00 C ATOM 78 OG1 THR A 7 -3.099 6.774 12.006 1.00 50.00 O ATOM 79 CG2 THR A 7 -1.124 6.383 13.337 1.00 50.00 C ATOM 0 H THR A 7 -3.276 8.774 13.854 1.00 50.00 H new ATOM 0 HA THR A 7 -0.650 8.999 12.507 1.00 50.00 H new ATOM 0 HB THR A 7 -1.188 6.962 11.265 1.00 50.00 H new ATOM 0 HG1 THR A 7 -3.283 5.984 12.556 1.00 50.00 H new ATOM 0 HG21 THR A 7 -1.166 5.316 13.117 1.00 50.00 H new ATOM 0 HG22 THR A 7 -0.085 6.686 13.466 1.00 50.00 H new ATOM 0 HG23 THR A 7 -1.678 6.587 14.253 1.00 50.00 H new ATOM 87 N LYS A 8 -1.795 9.497 10.223 1.00 25.00 N ATOM 88 CA LYS A 8 -2.372 10.190 9.076 1.00 25.00 C ATOM 89 C LYS A 8 -2.909 9.181 8.066 1.00 25.00 C ATOM 90 O LYS A 8 -2.890 7.974 8.310 1.00 25.00 O ATOM 91 CB LYS A 8 -1.315 11.071 8.403 1.00 50.00 C ATOM 92 CG LYS A 8 -0.712 12.047 9.429 1.00 50.00 C ATOM 93 CD LYS A 8 -1.284 13.453 9.219 1.00 50.00 C ATOM 94 CE LYS A 8 -2.782 13.449 9.528 1.00 50.00 C ATOM 95 NZ LYS A 8 -3.256 14.850 9.710 1.00 50.00 N ATOM 0 H LYS A 8 -0.883 9.078 10.044 1.00 25.00 H new ATOM 0 HA LYS A 8 -3.191 10.817 9.428 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -0.529 10.448 7.976 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -1.764 11.627 7.580 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -0.931 11.704 10.440 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.373 12.069 9.328 1.00 50.00 H new ATOM 0 HD2 LYS A 8 -0.771 14.165 9.865 1.00 50.00 H new ATOM 0 HD3 LYS A 8 -1.115 13.776 8.192 1.00 50.00 H new ATOM 0 HE2 LYS A 8 -3.330 12.971 8.716 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -2.977 12.868 10.430 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 -4.275 14.847 9.920 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 -2.741 15.291 10.499 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 -3.084 15.391 8.838 1.00 50.00 H new ATOM 109 N LEU A 9 -3.383 9.683 6.933 1.00 16.66 N ATOM 110 CA LEU A 9 -3.920 8.817 5.890 1.00 16.66 C ATOM 111 C LEU A 9 -2.829 7.876 5.400 1.00 16.66 C ATOM 112 O LEU A 9 -1.647 8.209 5.464 1.00 16.66 O ATOM 113 CB LEU A 9 -4.403 9.664 4.716 1.00 25.00 C ATOM 114 CG LEU A 9 -5.347 10.766 5.213 1.00 25.00 C ATOM 115 CD1 LEU A 9 -5.335 11.939 4.228 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.766 10.212 5.306 1.00 50.00 C ATOM 0 H LEU A 9 -3.407 10.679 6.713 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.752 8.243 6.297 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.550 10.109 4.204 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.917 9.034 3.990 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.015 11.108 6.194 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -6.007 12.720 4.584 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -4.324 12.338 4.150 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.666 11.595 3.248 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.439 10.993 5.659 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -7.089 9.872 4.322 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.785 9.375 6.003 1.00 50.00 H new ATOM 128 N TYR A 10 -3.217 6.691 4.931 1.00 25.00 N ATOM 129 CA TYR A 10 -2.236 5.728 4.469 1.00 25.00 C ATOM 130 C TYR A 10 -2.087 5.804 2.951 1.00 25.00 C ATOM 131 O TYR A 10 -1.057 6.251 2.447 1.00 25.00 O ATOM 132 CB TYR A 10 -2.694 4.354 4.944 1.00 25.00 C ATOM 133 CG TYR A 10 -3.204 4.524 6.354 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.490 5.035 6.573 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.381 4.211 7.440 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.952 5.232 7.879 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.845 4.402 8.746 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.130 4.914 8.966 1.00 25.00 C ATOM 139 OH TYR A 10 -4.584 5.108 10.255 1.00 25.00 O ATOM 0 H TYR A 10 -4.187 6.384 4.864 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.248 5.939 4.878 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.477 3.963 4.295 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.870 3.641 4.915 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.125 5.277 5.734 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.388 3.822 7.271 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.942 5.629 8.048 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.212 4.154 9.585 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.968 5.702 10.733 1.00 25.00 H new ATOM 149 N CYS A 11 -3.116 5.384 2.225 1.00 16.66 N ATOM 150 CA CYS A 11 -3.080 5.430 0.770 1.00 16.66 C ATOM 151 C CYS A 11 -2.457 6.726 0.278 1.00 16.66 C ATOM 152 O CYS A 11 -2.863 7.818 0.677 1.00 16.66 O ATOM 153 CB CYS A 11 -4.486 5.297 0.170 1.00 16.66 C ATOM 154 SG CYS A 11 -4.383 5.485 -1.655 1.00 16.66 S ATOM 0 H CYS A 11 -3.980 5.010 2.617 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.471 4.587 0.444 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.913 4.327 0.424 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.147 6.056 0.589 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.491 5.074 -2.197 1.00 16.66 H new ATOM 159 N ILE A 12 -1.488 6.591 -0.617 1.00 16.66 N ATOM 160 CA ILE A 12 -0.829 7.750 -1.195 1.00 16.66 C ATOM 161 C ILE A 12 -1.888 8.610 -1.869 1.00 16.66 C ATOM 162 O ILE A 12 -1.628 9.721 -2.331 1.00 16.66 O ATOM 163 CB ILE A 12 0.213 7.274 -2.217 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.486 6.819 -3.507 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.984 6.090 -1.626 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.556 6.298 -4.500 1.00 50.00 C ATOM 0 H ILE A 12 -1.143 5.693 -0.956 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.321 8.335 -0.428 1.00 16.66 H new ATOM 0 HB ILE A 12 0.894 8.094 -2.446 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.212 6.037 -3.283 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.038 7.650 -3.946 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.727 5.744 -2.345 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.484 6.403 -0.709 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.291 5.279 -1.403 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.058 5.976 -5.414 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.265 7.092 -4.734 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.088 5.455 -4.060 1.00 50.00 H new ATOM 178 N CYS A 13 -3.085 8.045 -1.918 1.00 16.66 N ATOM 179 CA CYS A 13 -4.237 8.686 -2.529 1.00 16.66 C ATOM 180 C CYS A 13 -4.896 9.671 -1.558 1.00 16.66 C ATOM 181 O CYS A 13 -5.870 10.336 -1.910 1.00 16.66 O ATOM 182 CB CYS A 13 -5.239 7.598 -2.946 1.00 16.66 C ATOM 183 SG CYS A 13 -4.594 5.956 -2.434 1.00 16.66 S ATOM 0 H CYS A 13 -3.284 7.122 -1.532 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.914 9.251 -3.403 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.208 7.782 -2.482 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.392 7.622 -4.025 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.813 5.488 -3.362 1.00 16.66 H new ATOM 188 N LYS A 14 -4.358 9.755 -0.340 1.00 16.66 N ATOM 189 CA LYS A 14 -4.891 10.661 0.678 1.00 16.66 C ATOM 190 C LYS A 14 -6.244 10.178 1.197 1.00 16.66 C ATOM 191 O LYS A 14 -7.234 10.908 1.147 1.00 16.66 O ATOM 192 CB LYS A 14 -5.036 12.078 0.115 1.00 25.00 C ATOM 193 CG LYS A 14 -3.678 12.571 -0.388 1.00 25.00 C ATOM 194 CD LYS A 14 -3.800 14.026 -0.842 1.00 25.00 C ATOM 195 CE LYS A 14 -2.490 14.471 -1.493 1.00 25.00 C ATOM 196 NZ LYS A 14 -1.340 13.914 -0.724 1.00 25.00 N ATOM 0 H LYS A 14 -3.554 9.207 -0.035 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.184 10.673 1.508 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.761 12.085 -0.699 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.416 12.749 0.885 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -2.933 12.487 0.403 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.337 11.948 -1.215 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.623 14.129 -1.549 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.030 14.665 0.010 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.450 14.128 -2.527 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -2.434 15.559 -1.515 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -0.483 14.464 -0.935 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.544 13.968 0.294 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.190 12.921 -0.995 1.00 25.00 H new ATOM 210 N THR A 15 -6.278 8.949 1.707 1.00 25.00 N ATOM 211 CA THR A 15 -7.514 8.382 2.244 1.00 25.00 C ATOM 212 C THR A 15 -7.220 7.564 3.504 1.00 25.00 C ATOM 213 O THR A 15 -6.155 6.956 3.616 1.00 25.00 O ATOM 214 CB THR A 15 -8.168 7.484 1.195 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.410 6.290 1.065 1.00 50.00 O ATOM 216 CG2 THR A 15 -8.210 8.216 -0.148 1.00 50.00 C ATOM 0 H THR A 15 -5.470 8.329 1.760 1.00 25.00 H new ATOM 0 HA THR A 15 -8.191 9.197 2.500 1.00 25.00 H new ATOM 0 HB THR A 15 -9.185 7.239 1.503 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.288 6.081 0.115 1.00 50.00 H new ATOM 0 HG21 THR A 15 -8.676 7.576 -0.897 1.00 50.00 H new ATOM 0 HG22 THR A 15 -8.789 9.134 -0.044 1.00 50.00 H new ATOM 0 HG23 THR A 15 -7.195 8.460 -0.461 1.00 50.00 H new ATOM 224 N PRO A 16 -8.134 7.527 4.445 1.00 50.00 N ATOM 225 CA PRO A 16 -7.951 6.752 5.709 1.00 50.00 C ATOM 226 C PRO A 16 -8.074 5.247 5.476 1.00 50.00 C ATOM 227 O PRO A 16 -8.787 4.811 4.572 1.00 50.00 O ATOM 228 CB PRO A 16 -9.079 7.265 6.609 1.00 50.00 C ATOM 229 CG PRO A 16 -10.152 7.708 5.670 1.00 50.00 C ATOM 230 CD PRO A 16 -9.440 8.213 4.412 1.00 50.00 C ATOM 0 HA PRO A 16 -6.960 6.890 6.142 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.438 6.482 7.277 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.739 8.089 7.237 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.825 6.884 5.432 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.759 8.496 6.116 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.999 7.965 3.510 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.323 9.297 4.427 1.00 50.00 H new ATOM 238 N TYR A 17 -7.384 4.457 6.294 1.00 25.00 N ATOM 239 CA TYR A 17 -7.440 3.013 6.152 1.00 25.00 C ATOM 240 C TYR A 17 -8.850 2.523 6.387 1.00 25.00 C ATOM 241 O TYR A 17 -9.548 2.999 7.283 1.00 25.00 O ATOM 242 CB TYR A 17 -6.528 2.332 7.162 1.00 25.00 C ATOM 243 CG TYR A 17 -6.356 0.881 6.781 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.369 -0.043 7.056 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.180 0.464 6.152 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.204 -1.386 6.699 1.00 50.00 C ATOM 247 CE2 TYR A 17 -5.012 -0.877 5.799 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.026 -1.803 6.072 1.00 50.00 C ATOM 249 OH TYR A 17 -5.860 -3.129 5.727 1.00 50.00 O ATOM 0 H TYR A 17 -6.788 4.791 7.052 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.115 2.768 5.141 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.559 2.830 7.188 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.953 2.409 8.163 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.277 0.279 7.543 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.400 1.180 5.938 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.987 -2.100 6.908 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.101 -1.199 5.316 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.408 -3.187 4.859 1.00 50.00 H new ATOM 259 N ASP A 18 -9.257 1.564 5.585 1.00 25.00 N ATOM 260 CA ASP A 18 -10.584 0.996 5.709 1.00 25.00 C ATOM 261 C ASP A 18 -10.539 -0.507 5.472 1.00 25.00 C ATOM 262 O ASP A 18 -10.139 -0.964 4.402 1.00 25.00 O ATOM 263 CB ASP A 18 -11.511 1.661 4.698 1.00 50.00 C ATOM 264 CG ASP A 18 -11.920 3.049 5.185 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.647 3.360 6.333 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.501 3.781 4.401 1.00 50.00 O ATOM 0 H ASP A 18 -8.689 1.160 4.840 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.960 1.173 6.717 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.011 1.740 3.733 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.398 1.045 4.548 1.00 50.00 H new ATOM 271 N GLU A 19 -10.958 -1.274 6.471 1.00 25.00 N ATOM 272 CA GLU A 19 -10.961 -2.723 6.347 1.00 25.00 C ATOM 273 C GLU A 19 -11.777 -3.128 5.127 1.00 25.00 C ATOM 274 O GLU A 19 -11.646 -4.240 4.616 1.00 25.00 O ATOM 275 CB GLU A 19 -11.547 -3.360 7.607 1.00 50.00 C ATOM 276 CG GLU A 19 -10.668 -3.011 8.810 1.00 50.00 C ATOM 277 CD GLU A 19 -11.200 -3.702 10.062 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.285 -4.255 9.993 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.513 -3.667 11.070 1.00 50.00 O ATOM 0 H GLU A 19 -11.296 -0.920 7.366 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.936 -3.074 6.226 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.564 -3.002 7.770 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.605 -4.442 7.487 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.640 -3.321 8.622 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.653 -1.931 8.959 1.00 50.00 H new ATOM 286 N SER A 20 -12.589 -2.194 4.645 1.00 50.00 N ATOM 287 CA SER A 20 -13.392 -2.435 3.452 1.00 50.00 C ATOM 288 C SER A 20 -12.443 -2.482 2.282 1.00 50.00 C ATOM 289 O SER A 20 -12.633 -3.205 1.303 1.00 50.00 O ATOM 290 CB SER A 20 -14.398 -1.301 3.249 1.00 50.00 C ATOM 291 OG SER A 20 -15.442 -1.746 2.392 1.00 50.00 O ATOM 0 H SER A 20 -12.708 -1.269 5.058 1.00 50.00 H new ATOM 0 HA SER A 20 -13.948 -3.367 3.549 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.809 -0.988 4.209 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.902 -0.433 2.816 1.00 50.00 H new ATOM 0 HG SER A 20 -16.089 -1.022 2.261 1.00 50.00 H new ATOM 297 N LYS A 21 -11.398 -1.693 2.440 1.00 16.66 N ATOM 298 CA LYS A 21 -10.340 -1.581 1.473 1.00 16.66 C ATOM 299 C LYS A 21 -9.225 -2.507 1.887 1.00 16.66 C ATOM 300 O LYS A 21 -9.040 -2.779 3.072 1.00 16.66 O ATOM 301 CB LYS A 21 -9.866 -0.135 1.451 1.00 16.66 C ATOM 302 CG LYS A 21 -9.680 0.297 0.011 1.00 16.66 C ATOM 303 CD LYS A 21 -11.032 0.674 -0.606 1.00 25.00 C ATOM 304 CE LYS A 21 -10.824 1.151 -2.045 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.993 1.971 -2.471 1.00 50.00 N ATOM 0 H LYS A 21 -11.264 -1.104 3.262 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.678 -1.857 0.474 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.593 0.508 1.947 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -8.929 -0.037 1.998 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.000 1.148 -0.036 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.222 -0.509 -0.562 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.703 -0.185 -0.590 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.506 1.459 -0.017 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.909 1.739 -2.116 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -10.705 0.295 -2.709 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.852 2.295 -3.449 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -12.858 1.396 -2.418 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.086 2.795 -1.843 1.00 50.00 H new ATOM 319 N PHE A 22 -8.494 -3.004 0.917 1.00 16.66 N ATOM 320 CA PHE A 22 -7.408 -3.908 1.210 1.00 16.66 C ATOM 321 C PHE A 22 -6.098 -3.234 0.915 1.00 16.66 C ATOM 322 O PHE A 22 -6.024 -2.352 0.066 1.00 16.66 O ATOM 323 CB PHE A 22 -7.547 -5.151 0.397 1.00 16.66 C ATOM 324 CG PHE A 22 -7.364 -4.767 -1.026 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.410 -4.163 -1.710 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.136 -4.969 -1.639 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.228 -3.750 -3.021 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.945 -4.572 -2.952 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.995 -3.954 -3.653 1.00 16.66 C ATOM 0 H PHE A 22 -8.630 -2.800 -0.073 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.437 -4.178 2.266 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.804 -5.891 0.695 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.527 -5.604 0.551 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.362 -4.015 -1.223 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.330 -5.435 -1.093 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.036 -3.272 -3.554 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.993 -4.737 -3.435 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.851 -3.638 -4.676 1.00 16.66 H new ATOM 339 N TYR A 23 -5.082 -3.606 1.662 1.00 16.66 N ATOM 340 CA TYR A 23 -3.801 -2.962 1.509 1.00 16.66 C ATOM 341 C TYR A 23 -2.636 -3.886 1.321 1.00 16.66 C ATOM 342 O TYR A 23 -2.679 -5.095 1.550 1.00 16.66 O ATOM 343 CB TYR A 23 -3.524 -2.135 2.747 1.00 16.66 C ATOM 344 CG TYR A 23 -4.663 -1.185 2.920 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.918 -1.658 3.297 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.469 0.164 2.680 1.00 50.00 C ATOM 347 CE1 TYR A 23 -6.974 -0.767 3.441 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.514 1.058 2.819 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.778 0.597 3.202 1.00 50.00 C ATOM 350 OH TYR A 23 -7.827 1.483 3.341 1.00 50.00 O ATOM 0 H TYR A 23 -5.118 -4.339 2.370 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.883 -2.371 0.597 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.425 -2.777 3.622 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.585 -1.592 2.642 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.069 -2.712 3.476 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.494 0.521 2.382 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.948 -1.128 3.738 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.355 2.110 2.632 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.595 2.334 2.915 1.00 50.00 H new ATOM 360 N ILE A 24 -1.573 -3.207 0.979 1.00 16.66 N ATOM 361 CA ILE A 24 -0.259 -3.789 0.810 1.00 16.66 C ATOM 362 C ILE A 24 0.651 -2.918 1.649 1.00 16.66 C ATOM 363 O ILE A 24 0.707 -1.705 1.451 1.00 16.66 O ATOM 364 CB ILE A 24 0.192 -3.798 -0.661 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.090 -2.393 -1.275 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.646 -4.793 -1.480 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.301 -1.775 -1.039 1.00 16.66 C ATOM 0 H ILE A 24 -1.594 -2.202 0.804 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.244 -4.835 1.117 1.00 16.66 H new ATOM 0 HB ILE A 24 1.235 -4.113 -0.688 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.854 -1.748 -0.841 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.289 -2.447 -2.345 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.311 -4.784 -2.517 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.525 -5.795 -1.069 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.697 -4.507 -1.436 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.338 -0.782 -1.486 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.062 -2.407 -1.496 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.488 -1.698 0.032 1.00 16.66 H new ATOM 379 N GLY A 25 1.282 -3.499 2.649 1.00 16.66 N ATOM 380 CA GLY A 25 2.076 -2.697 3.558 1.00 16.66 C ATOM 381 C GLY A 25 3.516 -2.465 3.126 1.00 16.66 C ATOM 382 O GLY A 25 4.305 -3.394 2.952 1.00 16.66 O ATOM 0 H GLY A 25 1.263 -4.499 2.851 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.590 -1.729 3.683 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.080 -3.180 4.535 1.00 16.66 H new ATOM 386 N CYS A 26 3.839 -1.182 3.030 1.00 16.66 N ATOM 387 CA CYS A 26 5.162 -0.713 2.704 1.00 16.66 C ATOM 388 C CYS A 26 6.150 -1.361 3.675 1.00 16.66 C ATOM 389 O CYS A 26 6.193 -0.997 4.850 1.00 16.66 O ATOM 390 CB CYS A 26 5.130 0.811 2.922 1.00 16.66 C ATOM 391 SG CYS A 26 6.146 1.743 1.698 1.00 16.66 S ATOM 0 H CYS A 26 3.168 -0.429 3.181 1.00 16.66 H new ATOM 0 HA CYS A 26 5.460 -0.958 1.684 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.098 1.158 2.866 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.488 1.035 3.927 1.00 16.66 H new ATOM 0 HG CYS A 26 7.346 1.244 1.660 1.00 16.66 H new ATOM 396 N ASP A 27 6.935 -2.318 3.199 1.00 16.66 N ATOM 397 CA ASP A 27 7.893 -2.982 4.074 1.00 16.66 C ATOM 398 C ASP A 27 8.876 -1.963 4.608 1.00 16.66 C ATOM 399 O ASP A 27 9.346 -2.056 5.743 1.00 16.66 O ATOM 400 CB ASP A 27 8.651 -4.074 3.317 1.00 25.00 C ATOM 401 CG ASP A 27 7.712 -5.225 2.982 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.611 -5.239 3.509 1.00 25.00 O ATOM 403 OD2 ASP A 27 8.106 -6.077 2.203 1.00 25.00 O ATOM 0 H ASP A 27 6.930 -2.647 2.234 1.00 16.66 H new ATOM 0 HA ASP A 27 7.351 -3.443 4.899 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.078 -3.664 2.402 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.482 -4.437 3.922 1.00 25.00 H new ATOM 408 N ARG A 28 9.189 -0.996 3.763 1.00 16.66 N ATOM 409 CA ARG A 28 10.128 0.051 4.114 1.00 16.66 C ATOM 410 C ARG A 28 9.410 1.348 4.497 1.00 16.66 C ATOM 411 O ARG A 28 9.893 2.091 5.351 1.00 16.66 O ATOM 412 CB ARG A 28 11.075 0.275 2.924 1.00 16.66 C ATOM 413 CG ARG A 28 11.560 1.728 2.868 1.00 16.66 C ATOM 414 CD ARG A 28 12.519 1.986 4.023 1.00 50.00 C ATOM 415 NE ARG A 28 13.033 3.349 3.961 1.00 50.00 N ATOM 416 CZ ARG A 28 13.500 3.959 5.046 1.00 50.00 C ATOM 417 NH1 ARG A 28 13.502 3.338 6.193 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.954 5.180 4.962 1.00 50.00 N ATOM 0 H ARG A 28 8.802 -0.916 2.823 1.00 16.66 H new ATOM 0 HA ARG A 28 10.700 -0.258 4.989 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.931 -0.394 3.006 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.562 0.024 1.995 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.058 1.920 1.918 1.00 16.66 H new ATOM 0 HG3 ARG A 28 10.711 2.409 2.927 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.007 1.826 4.972 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.346 1.277 3.983 1.00 50.00 H new ATOM 0 HE ARG A 28 13.034 3.844 3.069 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.145 2.385 6.257 1.00 50.00 H new ATOM 0 HH12 ARG A 28 13.860 3.806 7.026 1.00 50.00 H new ATOM 0 HH21 ARG A 28 13.950 5.665 4.065 1.00 50.00 H new ATOM 0 HH22 ARG A 28 14.313 5.649 5.794 1.00 50.00 H new ATOM 432 N CYS A 29 8.277 1.648 3.860 1.00 16.66 N ATOM 433 CA CYS A 29 7.584 2.884 4.165 1.00 16.66 C ATOM 434 C CYS A 29 6.521 2.697 5.252 1.00 16.66 C ATOM 435 O CYS A 29 5.788 3.627 5.590 1.00 16.66 O ATOM 436 CB CYS A 29 6.979 3.446 2.887 1.00 16.66 C ATOM 437 SG CYS A 29 6.658 2.096 1.637 1.00 16.66 S ATOM 0 H CYS A 29 7.835 1.065 3.149 1.00 16.66 H new ATOM 0 HA CYS A 29 8.305 3.596 4.566 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.046 3.959 3.119 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.653 4.188 2.459 1.00 16.66 H new ATOM 0 HG CYS A 29 6.646 2.606 0.441 1.00 16.66 H new ATOM 442 N GLN A 30 6.482 1.498 5.819 1.00 16.66 N ATOM 443 CA GLN A 30 5.556 1.172 6.907 1.00 16.66 C ATOM 444 C GLN A 30 4.162 1.790 6.738 1.00 16.66 C ATOM 445 O GLN A 30 3.542 2.169 7.733 1.00 16.66 O ATOM 446 CB GLN A 30 6.134 1.648 8.256 1.00 16.66 C ATOM 447 CG GLN A 30 7.529 2.254 8.081 1.00 16.66 C ATOM 448 CD GLN A 30 8.575 1.149 7.965 1.00 16.66 C ATOM 449 OE1 GLN A 30 8.689 0.480 6.852 1.00 16.66 O flip ATOM 450 NE2 GLN A 30 9.308 0.888 8.920 1.00 16.66 N flip ATOM 0 H GLN A 30 7.086 0.724 5.543 1.00 16.66 H new ATOM 0 HA GLN A 30 5.442 0.088 6.882 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.467 2.387 8.699 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.184 0.808 8.949 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.552 2.881 7.189 1.00 16.66 H new ATOM 0 HG3 GLN A 30 7.762 2.898 8.929 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.218 1.412 9.790 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.005 0.148 8.840 1.00 16.66 H new ATOM 459 N ASN A 31 3.640 1.879 5.518 1.00 16.66 N ATOM 460 CA ASN A 31 2.307 2.438 5.340 1.00 16.66 C ATOM 461 C ASN A 31 1.475 1.549 4.425 1.00 16.66 C ATOM 462 O ASN A 31 2.002 0.621 3.811 1.00 16.66 O ATOM 463 CB ASN A 31 2.391 3.874 4.835 1.00 16.66 C ATOM 464 CG ASN A 31 3.569 4.055 3.892 1.00 16.66 C ATOM 465 OD1 ASN A 31 3.918 3.143 3.153 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.206 5.192 3.878 1.00 50.00 N ATOM 0 H ASN A 31 4.105 1.580 4.661 1.00 16.66 H new ATOM 0 HA ASN A 31 1.801 2.468 6.305 1.00 16.66 H new ATOM 0 HB2 ASN A 31 1.466 4.137 4.321 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.490 4.555 5.680 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.999 5.325 3.250 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.912 5.949 4.495 1.00 50.00 H new ATOM 473 N TRP A 32 0.164 1.787 4.388 1.00 16.66 N ATOM 474 CA TRP A 32 -0.728 0.935 3.600 1.00 16.66 C ATOM 475 C TRP A 32 -1.639 1.724 2.658 1.00 16.66 C ATOM 476 O TRP A 32 -2.214 2.737 3.036 1.00 16.66 O ATOM 477 CB TRP A 32 -1.590 0.128 4.578 1.00 16.66 C ATOM 478 CG TRP A 32 -1.088 0.418 5.915 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.617 1.249 6.815 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.092 -0.099 6.469 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.797 1.268 7.926 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.284 0.435 7.743 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.001 -0.990 5.960 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.381 0.082 8.490 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.103 -1.356 6.687 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.299 -0.819 7.954 1.00 16.66 C ATOM 0 H TRP A 32 -0.298 2.549 4.885 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.112 0.293 2.970 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.640 0.407 4.490 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.524 -0.939 4.363 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.531 1.811 6.695 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.968 1.822 8.765 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.847 -1.408 4.976 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.530 0.496 9.476 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.815 -2.058 6.278 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.169 -1.102 8.527 1.00 16.66 H new ATOM 497 N TYR A 33 -1.802 1.222 1.438 1.00 16.66 N ATOM 498 CA TYR A 33 -2.696 1.866 0.464 1.00 16.66 C ATOM 499 C TYR A 33 -3.596 0.833 -0.219 1.00 16.66 C ATOM 500 O TYR A 33 -3.186 -0.321 -0.394 1.00 16.66 O ATOM 501 CB TYR A 33 -1.878 2.545 -0.636 1.00 16.66 C ATOM 502 CG TYR A 33 -0.446 2.703 -0.198 1.00 16.66 C ATOM 503 CD1 TYR A 33 -0.077 3.714 0.698 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.519 1.829 -0.699 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.252 3.849 1.086 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.849 1.964 -0.312 1.00 16.66 C ATOM 507 CZ TYR A 33 2.216 2.980 0.585 1.00 50.00 C ATOM 508 OH TYR A 33 3.523 3.134 0.980 1.00 50.00 O ATOM 0 H TYR A 33 -1.336 0.381 1.097 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.298 2.592 1.010 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.923 1.953 -1.550 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.305 3.521 -0.867 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.824 4.389 1.088 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.234 1.047 -1.387 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.536 4.629 1.777 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.597 1.289 -0.701 1.00 16.66 H new ATOM 0 HH TYR A 33 3.574 3.107 1.958 1.00 50.00 H new ATOM 518 N HIS A 34 -4.799 1.250 -0.658 1.00 16.66 N ATOM 519 CA HIS A 34 -5.653 0.338 -1.385 1.00 16.66 C ATOM 520 C HIS A 34 -4.865 -0.120 -2.597 1.00 16.66 C ATOM 521 O HIS A 34 -4.147 0.674 -3.216 1.00 16.66 O ATOM 522 CB HIS A 34 -6.945 1.022 -1.864 1.00 16.66 C ATOM 523 CG HIS A 34 -7.206 2.274 -1.073 1.00 16.66 C ATOM 524 ND1 HIS A 34 -7.148 2.540 0.267 1.00 16.66 N flip ATOM 525 CD2 HIS A 34 -7.609 3.452 -1.674 1.00 16.66 C flip ATOM 526 CE1 HIS A 34 -7.509 3.862 0.503 1.00 16.66 C flip ATOM 527 NE2 HIS A 34 -7.777 4.364 -0.702 1.00 16.66 N flip ATOM 0 H HIS A 34 -5.179 2.187 -0.520 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.942 -0.488 -0.736 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.863 1.265 -2.923 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.786 0.337 -1.759 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.880 1.869 0.986 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -7.761 3.610 -2.731 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.561 4.370 1.454 1.00 16.66 H new ATOM 536 N GLY A 35 -4.973 -1.383 -2.935 1.00 16.66 N ATOM 537 CA GLY A 35 -4.232 -1.887 -4.069 1.00 16.66 C ATOM 538 C GLY A 35 -4.286 -0.916 -5.234 1.00 16.66 C ATOM 539 O GLY A 35 -3.252 -0.502 -5.759 1.00 16.66 O ATOM 0 H GLY A 35 -5.554 -2.069 -2.453 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.194 -2.058 -3.782 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.641 -2.850 -4.375 1.00 16.66 H new ATOM 543 N ARG A 36 -5.491 -0.549 -5.630 1.00 16.66 N ATOM 544 CA ARG A 36 -5.653 0.380 -6.729 1.00 16.66 C ATOM 545 C ARG A 36 -5.172 1.759 -6.327 1.00 16.66 C ATOM 546 O ARG A 36 -4.866 2.590 -7.182 1.00 16.66 O ATOM 547 CB ARG A 36 -7.116 0.434 -7.191 1.00 16.66 C ATOM 548 CG ARG A 36 -8.022 0.961 -6.064 1.00 16.66 C ATOM 549 CD ARG A 36 -8.408 -0.176 -5.109 1.00 50.00 C ATOM 550 NE ARG A 36 -8.759 -1.378 -5.857 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.988 -1.561 -6.331 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.906 -0.658 -6.127 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.274 -2.644 -7.001 1.00 50.00 N ATOM 0 H ARG A 36 -6.362 -0.876 -5.212 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.048 0.029 -7.565 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.203 1.078 -8.066 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.444 -0.560 -7.494 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.507 1.748 -5.513 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.921 1.407 -6.490 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.578 -0.390 -4.435 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -9.250 0.132 -4.490 1.00 50.00 H new ATOM 0 HE ARG A 36 -8.049 -2.092 -6.020 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.681 0.188 -5.604 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.849 -0.798 -6.490 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.555 -3.350 -7.161 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.217 -2.785 -7.365 1.00 50.00 H new ATOM 567 N CYS A 37 -5.098 2.006 -5.026 1.00 16.66 N ATOM 568 CA CYS A 37 -4.642 3.301 -4.567 1.00 16.66 C ATOM 569 C CYS A 37 -3.328 3.631 -5.250 1.00 16.66 C ATOM 570 O CYS A 37 -3.016 4.793 -5.506 1.00 16.66 O ATOM 571 CB CYS A 37 -4.444 3.316 -3.050 1.00 16.66 C ATOM 572 SG CYS A 37 -4.511 5.044 -2.435 1.00 16.66 S ATOM 0 H CYS A 37 -5.342 1.343 -4.290 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.400 4.044 -4.817 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.216 2.718 -2.567 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.485 2.866 -2.794 1.00 16.66 H new ATOM 0 HG CYS A 37 -3.471 5.281 -1.693 1.00 16.66 H new ATOM 577 N VAL A 38 -2.558 2.583 -5.533 1.00 16.66 N ATOM 578 CA VAL A 38 -1.262 2.750 -6.181 1.00 16.66 C ATOM 579 C VAL A 38 -1.221 2.042 -7.533 1.00 16.66 C ATOM 580 O VAL A 38 -0.152 1.860 -8.119 1.00 16.66 O ATOM 581 CB VAL A 38 -0.174 2.229 -5.247 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.496 2.722 -3.847 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.153 0.702 -5.226 1.00 16.66 C ATOM 0 H VAL A 38 -2.808 1.616 -5.325 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.091 3.808 -6.378 1.00 16.66 H new ATOM 0 HB VAL A 38 0.797 2.585 -5.591 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.265 2.366 -3.152 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.513 3.812 -3.840 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.471 2.342 -3.543 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.632 0.358 -4.552 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.117 0.330 -4.880 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.041 0.327 -6.231 1.00 16.66 H new ATOM 593 N GLY A 39 -2.396 1.674 -8.040 1.00 16.66 N ATOM 594 CA GLY A 39 -2.488 1.019 -9.345 1.00 16.66 C ATOM 595 C GLY A 39 -1.954 -0.404 -9.308 1.00 16.66 C ATOM 596 O GLY A 39 -1.178 -0.803 -10.176 1.00 16.66 O ATOM 0 H GLY A 39 -3.291 1.816 -7.572 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.528 1.007 -9.672 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.929 1.597 -10.081 1.00 16.66 H new ATOM 600 N ILE A 40 -2.355 -1.162 -8.297 1.00 16.66 N ATOM 601 CA ILE A 40 -1.889 -2.535 -8.158 1.00 16.66 C ATOM 602 C ILE A 40 -3.048 -3.525 -8.223 1.00 16.66 C ATOM 603 O ILE A 40 -4.216 -3.144 -8.138 1.00 16.66 O ATOM 604 CB ILE A 40 -1.144 -2.684 -6.827 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.163 -3.443 -7.063 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.010 -3.441 -5.811 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.709 -3.952 -5.733 1.00 16.66 C ATOM 0 H ILE A 40 -2.996 -0.853 -7.567 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.216 -2.758 -8.986 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.926 -1.694 -6.427 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.008 -4.279 -7.741 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.893 -2.790 -7.541 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.467 -3.539 -4.871 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.935 -2.891 -5.640 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.244 -4.432 -6.199 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.640 -4.492 -5.905 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.896 -3.108 -5.070 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.019 -4.620 -5.273 1.00 16.66 H new ATOM 619 N LEU A 41 -2.709 -4.803 -8.360 1.00 16.66 N ATOM 620 CA LEU A 41 -3.716 -5.850 -8.418 1.00 16.66 C ATOM 621 C LEU A 41 -4.527 -5.883 -7.132 1.00 16.66 C ATOM 622 O LEU A 41 -4.152 -5.284 -6.125 1.00 16.66 O ATOM 623 CB LEU A 41 -3.091 -7.220 -8.681 1.00 25.00 C ATOM 624 CG LEU A 41 -2.618 -7.306 -10.135 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.396 -6.405 -10.339 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.243 -8.754 -10.460 1.00 50.00 C ATOM 0 H LEU A 41 -1.747 -5.135 -8.432 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.380 -5.619 -9.251 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.251 -7.382 -8.006 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.818 -8.006 -8.479 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.420 -6.976 -10.795 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.064 -6.471 -11.375 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.662 -5.374 -10.108 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.591 -6.729 -9.679 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.906 -8.819 -11.494 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.442 -9.080 -9.796 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.113 -9.395 -10.321 1.00 50.00 H new ATOM 638 N GLN A 42 -5.653 -6.565 -7.190 1.00 16.66 N ATOM 639 CA GLN A 42 -6.543 -6.666 -6.043 1.00 16.66 C ATOM 640 C GLN A 42 -6.013 -7.687 -5.051 1.00 16.66 C ATOM 641 O GLN A 42 -5.805 -7.384 -3.876 1.00 16.66 O ATOM 642 CB GLN A 42 -7.932 -7.072 -6.546 1.00 16.66 C ATOM 643 CG GLN A 42 -8.727 -7.805 -5.456 1.00 16.66 C ATOM 644 CD GLN A 42 -9.729 -8.746 -6.111 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.360 -9.435 -7.158 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.871 -8.857 -5.663 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.977 -7.060 -8.021 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.603 -5.706 -5.530 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.480 -6.185 -6.864 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.831 -7.715 -7.420 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.050 -8.367 -4.812 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.246 -7.086 -4.823 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.153 -8.316 -4.845 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.535 -9.490 -6.110 1.00 25.00 H new ATOM 655 N SER A 43 -5.791 -8.895 -5.539 1.00 16.66 N ATOM 656 CA SER A 43 -5.276 -9.960 -4.703 1.00 16.66 C ATOM 657 C SER A 43 -3.835 -9.661 -4.336 1.00 16.66 C ATOM 658 O SER A 43 -3.276 -10.269 -3.427 1.00 16.66 O ATOM 659 CB SER A 43 -5.364 -11.296 -5.439 1.00 50.00 C ATOM 660 OG SER A 43 -6.730 -11.657 -5.594 1.00 50.00 O ATOM 0 H SER A 43 -5.960 -9.161 -6.509 1.00 16.66 H new ATOM 0 HA SER A 43 -5.874 -10.024 -3.794 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.883 -11.220 -6.414 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.833 -12.067 -4.881 1.00 50.00 H new ATOM 0 HG SER A 43 -6.790 -12.513 -6.067 1.00 50.00 H new ATOM 666 N GLU A 44 -3.244 -8.722 -5.070 1.00 16.66 N ATOM 667 CA GLU A 44 -1.855 -8.346 -4.851 1.00 16.66 C ATOM 668 C GLU A 44 -1.547 -8.236 -3.376 1.00 16.66 C ATOM 669 O GLU A 44 -0.395 -8.268 -2.982 1.00 16.66 O ATOM 670 CB GLU A 44 -1.549 -7.012 -5.533 1.00 16.66 C ATOM 671 CG GLU A 44 -0.316 -7.158 -6.438 1.00 16.66 C ATOM 672 CD GLU A 44 0.954 -7.196 -5.595 1.00 25.00 C ATOM 673 OE1 GLU A 44 0.875 -6.869 -4.422 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.989 -7.550 -6.136 1.00 50.00 O ATOM 0 H GLU A 44 -3.707 -8.209 -5.820 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.229 -9.127 -5.283 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.407 -6.690 -6.122 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.371 -6.242 -4.782 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.396 -8.070 -7.030 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.270 -6.326 -7.140 1.00 16.66 H new ATOM 681 N ALA A 45 -2.571 -8.084 -2.569 1.00 16.66 N ATOM 682 CA ALA A 45 -2.368 -7.960 -1.141 1.00 16.66 C ATOM 683 C ALA A 45 -2.009 -9.310 -0.504 1.00 16.66 C ATOM 684 O ALA A 45 -1.109 -9.384 0.333 1.00 16.66 O ATOM 685 CB ALA A 45 -3.634 -7.384 -0.507 1.00 25.00 C ATOM 0 H ALA A 45 -3.544 -8.043 -2.871 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.529 -7.288 -0.962 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -3.490 -7.287 0.569 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -3.842 -6.403 -0.935 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.474 -8.050 -0.702 1.00 25.00 H new ATOM 691 N GLU A 46 -2.734 -10.366 -0.875 1.00 16.66 N ATOM 692 CA GLU A 46 -2.493 -11.692 -0.294 1.00 16.66 C ATOM 693 C GLU A 46 -1.435 -12.518 -1.030 1.00 16.66 C ATOM 694 O GLU A 46 -0.597 -13.163 -0.401 1.00 16.66 O ATOM 695 CB GLU A 46 -3.805 -12.478 -0.255 1.00 25.00 C ATOM 696 CG GLU A 46 -4.808 -11.769 0.657 1.00 25.00 C ATOM 697 CD GLU A 46 -4.300 -11.762 2.095 1.00 25.00 C ATOM 698 OE1 GLU A 46 -3.419 -12.551 2.396 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.800 -10.968 2.875 1.00 50.00 O ATOM 0 H GLU A 46 -3.484 -10.333 -1.566 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.104 -11.516 0.709 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.215 -12.568 -1.261 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.623 -13.490 0.107 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -4.963 -10.746 0.313 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.774 -12.272 0.607 1.00 25.00 H new ATOM 706 N LEU A 47 -1.512 -12.542 -2.347 1.00 16.66 N ATOM 707 CA LEU A 47 -0.593 -13.349 -3.152 1.00 16.66 C ATOM 708 C LEU A 47 0.872 -13.032 -2.882 1.00 16.66 C ATOM 709 O LEU A 47 1.725 -13.912 -2.991 1.00 16.66 O ATOM 710 CB LEU A 47 -0.909 -13.155 -4.634 1.00 16.66 C ATOM 711 CG LEU A 47 -1.134 -11.662 -4.909 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.216 -10.947 -5.071 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.988 -11.497 -6.172 1.00 16.66 C ATOM 0 H LEU A 47 -2.198 -12.016 -2.888 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.743 -14.390 -2.866 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.089 -13.530 -5.246 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.797 -13.725 -4.907 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.660 -11.213 -4.067 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.046 -9.888 -5.266 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.799 -11.059 -4.157 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.763 -11.386 -5.906 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.148 -10.437 -6.367 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.474 -11.949 -7.020 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.950 -11.988 -6.027 1.00 16.66 H new ATOM 725 N ILE A 48 1.172 -11.798 -2.528 1.00 16.66 N ATOM 726 CA ILE A 48 2.556 -11.438 -2.248 1.00 16.66 C ATOM 727 C ILE A 48 2.892 -11.734 -0.807 1.00 16.66 C ATOM 728 O ILE A 48 2.032 -12.105 -0.008 1.00 16.66 O ATOM 729 CB ILE A 48 2.824 -9.958 -2.508 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.672 -9.139 -1.944 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.973 -9.689 -4.010 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.802 -9.012 -0.437 1.00 25.00 C ATOM 0 H ILE A 48 0.497 -11.040 -2.428 1.00 16.66 H new ATOM 0 HA ILE A 48 3.179 -12.032 -2.917 1.00 16.66 H new ATOM 0 HB ILE A 48 3.755 -9.673 -2.019 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.664 -8.149 -2.400 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.723 -9.613 -2.195 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.163 -8.628 -4.173 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.806 -10.272 -4.403 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.055 -9.976 -4.524 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.971 -8.424 -0.048 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.787 -10.004 0.014 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.742 -8.517 -0.193 1.00 25.00 H new ATOM 744 N ASP A 49 4.160 -11.590 -0.500 1.00 25.00 N ATOM 745 CA ASP A 49 4.647 -11.860 0.830 1.00 25.00 C ATOM 746 C ASP A 49 5.988 -11.170 1.041 1.00 25.00 C ATOM 747 O ASP A 49 6.824 -11.614 1.827 1.00 25.00 O ATOM 748 CB ASP A 49 4.777 -13.359 0.968 1.00 25.00 C ATOM 749 CG ASP A 49 5.314 -13.729 2.346 1.00 25.00 C ATOM 750 OD1 ASP A 49 4.518 -13.809 3.268 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.512 -13.926 2.461 1.00 50.00 O ATOM 0 H ASP A 49 4.876 -11.285 -1.159 1.00 25.00 H new ATOM 0 HA ASP A 49 3.961 -11.476 1.585 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.806 -13.829 0.812 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.444 -13.744 0.197 1.00 25.00 H new ATOM 756 N GLU A 50 6.162 -10.071 0.321 1.00 16.66 N ATOM 757 CA GLU A 50 7.365 -9.273 0.385 1.00 16.66 C ATOM 758 C GLU A 50 7.072 -7.965 -0.321 1.00 16.66 C ATOM 759 O GLU A 50 7.953 -7.345 -0.917 1.00 16.66 O ATOM 760 CB GLU A 50 8.529 -9.998 -0.296 1.00 50.00 C ATOM 761 CG GLU A 50 8.210 -10.210 -1.777 1.00 50.00 C ATOM 762 CD GLU A 50 9.303 -11.049 -2.431 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.296 -11.308 -1.771 1.00 50.00 O ATOM 764 OE2 GLU A 50 9.131 -11.419 -3.580 1.00 50.00 O ATOM 0 H GLU A 50 5.463 -9.710 -0.328 1.00 16.66 H new ATOM 0 HA GLU A 50 7.653 -9.097 1.421 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.444 -9.415 -0.191 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.705 -10.958 0.189 1.00 50.00 H new ATOM 0 HG2 GLU A 50 7.246 -10.708 -1.882 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.128 -9.247 -2.281 1.00 50.00 H new ATOM 771 N TYR A 51 5.804 -7.565 -0.252 1.00 16.66 N ATOM 772 CA TYR A 51 5.361 -6.346 -0.888 1.00 16.66 C ATOM 773 C TYR A 51 5.976 -5.140 -0.235 1.00 16.66 C ATOM 774 O TYR A 51 6.162 -5.082 0.979 1.00 16.66 O ATOM 775 CB TYR A 51 3.849 -6.197 -0.799 1.00 16.66 C ATOM 776 CG TYR A 51 3.509 -4.790 -1.223 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.557 -3.752 -0.282 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.175 -4.516 -2.552 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.267 -2.441 -0.669 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.883 -3.203 -2.940 1.00 16.66 C ATOM 781 CZ TYR A 51 2.929 -2.167 -2.001 1.00 16.66 C ATOM 782 OH TYR A 51 2.633 -0.877 -2.390 1.00 16.66 O ATOM 0 H TYR A 51 5.071 -8.075 0.241 1.00 16.66 H new ATOM 0 HA TYR A 51 5.671 -6.409 -1.931 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.353 -6.923 -1.444 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.504 -6.386 0.218 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.819 -3.966 0.744 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.142 -5.315 -3.278 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.303 -1.641 0.056 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.622 -2.989 -3.966 1.00 16.66 H new ATOM 0 HH TYR A 51 2.421 -0.864 -3.347 1.00 16.66 H new ATOM 792 N VAL A 52 6.234 -4.162 -1.066 1.00 16.66 N ATOM 793 CA VAL A 52 6.776 -2.906 -0.613 1.00 16.66 C ATOM 794 C VAL A 52 5.994 -1.788 -1.251 1.00 16.66 C ATOM 795 O VAL A 52 5.407 -1.957 -2.319 1.00 16.66 O ATOM 796 CB VAL A 52 8.248 -2.772 -0.948 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.769 -1.498 -0.264 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.989 -4.022 -0.438 1.00 50.00 C ATOM 0 H VAL A 52 6.075 -4.213 -2.072 1.00 16.66 H new ATOM 0 HA VAL A 52 6.690 -2.860 0.473 1.00 16.66 H new ATOM 0 HB VAL A 52 8.411 -2.695 -2.023 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.829 -1.373 -0.486 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.216 -0.634 -0.634 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.632 -1.582 0.814 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.050 -3.937 -0.673 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.862 -4.105 0.641 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.580 -4.910 -0.921 1.00 50.00 H new ATOM 808 N CYS A 53 5.975 -0.654 -0.594 1.00 16.66 N ATOM 809 CA CYS A 53 5.260 0.461 -1.080 1.00 16.66 C ATOM 810 C CYS A 53 6.052 1.153 -2.142 1.00 16.66 C ATOM 811 O CYS A 53 7.258 0.945 -2.279 1.00 16.66 O ATOM 812 CB CYS A 53 4.946 1.410 0.057 1.00 16.66 C ATOM 813 SG CYS A 53 6.441 1.744 1.109 1.00 16.66 S ATOM 0 H CYS A 53 6.459 -0.496 0.290 1.00 16.66 H new ATOM 0 HA CYS A 53 4.320 0.122 -1.516 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.569 2.349 -0.347 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.154 0.988 0.675 1.00 16.66 H new ATOM 0 HG CYS A 53 6.071 1.936 2.340 1.00 16.66 H new ATOM 818 N PRO A 54 5.399 1.944 -2.908 1.00 16.66 N ATOM 819 CA PRO A 54 6.041 2.663 -4.008 1.00 16.66 C ATOM 820 C PRO A 54 6.727 3.931 -3.524 1.00 16.66 C ATOM 821 O PRO A 54 7.725 4.371 -4.094 1.00 16.66 O ATOM 822 CB PRO A 54 4.855 2.917 -4.899 1.00 16.66 C ATOM 823 CG PRO A 54 3.752 3.232 -3.969 1.00 16.66 C ATOM 824 CD PRO A 54 3.954 2.271 -2.814 1.00 16.66 C ATOM 0 HA PRO A 54 6.850 2.130 -4.507 1.00 16.66 H new ATOM 0 HB2 PRO A 54 5.044 3.743 -5.585 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.623 2.044 -5.508 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.795 4.269 -3.636 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.780 3.089 -4.441 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.704 2.730 -1.857 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.331 1.382 -2.913 1.00 16.66 H new ATOM 832 N GLN A 55 6.208 4.483 -2.433 1.00 16.66 N ATOM 833 CA GLN A 55 6.806 5.668 -1.840 1.00 16.66 C ATOM 834 C GLN A 55 8.082 5.249 -1.135 1.00 16.66 C ATOM 835 O GLN A 55 9.045 6.010 -1.034 1.00 16.66 O ATOM 836 CB GLN A 55 5.848 6.311 -0.836 1.00 16.66 C ATOM 837 CG GLN A 55 4.618 6.848 -1.569 1.00 16.66 C ATOM 838 CD GLN A 55 3.648 7.466 -0.568 1.00 50.00 C ATOM 839 OE1 GLN A 55 2.759 8.328 -0.980 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 3.704 7.159 0.623 1.00 50.00 N flip ATOM 0 H GLN A 55 5.383 4.132 -1.947 1.00 16.66 H new ATOM 0 HA GLN A 55 7.020 6.400 -2.618 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.546 5.579 -0.087 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.350 7.121 -0.307 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.919 7.593 -2.305 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.127 6.042 -2.114 1.00 16.66 H new ATOM 0 HE21 GLN A 55 4.399 6.485 0.944 1.00 50.00 H new ATOM 0 HE22 GLN A 55 3.055 7.579 1.289 1.00 50.00 H new ATOM 849 N CYS A 56 8.063 4.012 -0.655 1.00 16.66 N ATOM 850 CA CYS A 56 9.200 3.441 0.046 1.00 16.66 C ATOM 851 C CYS A 56 10.416 3.378 -0.865 1.00 16.66 C ATOM 852 O CYS A 56 11.532 3.684 -0.451 1.00 16.66 O ATOM 853 CB CYS A 56 8.872 2.018 0.482 1.00 16.66 C ATOM 854 SG CYS A 56 7.150 1.905 1.128 1.00 16.66 S ATOM 0 H CYS A 56 7.265 3.383 -0.741 1.00 16.66 H new ATOM 0 HA CYS A 56 9.415 4.072 0.908 1.00 16.66 H new ATOM 0 HB2 CYS A 56 8.993 1.338 -0.362 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.575 1.699 1.252 1.00 16.66 H new ATOM 0 HG CYS A 56 6.880 0.670 1.431 1.00 16.66 H new ATOM 859 N GLN A 57 10.190 2.955 -2.102 1.00 16.66 N ATOM 860 CA GLN A 57 11.273 2.822 -3.063 1.00 16.66 C ATOM 861 C GLN A 57 12.065 4.120 -3.166 1.00 16.66 C ATOM 862 O GLN A 57 13.286 4.101 -3.323 1.00 16.66 O ATOM 863 CB GLN A 57 10.706 2.446 -4.431 1.00 25.00 C ATOM 864 CG GLN A 57 10.022 1.080 -4.342 1.00 25.00 C ATOM 865 CD GLN A 57 11.064 -0.010 -4.116 1.00 50.00 C ATOM 866 OE1 GLN A 57 10.882 -0.872 -3.256 1.00 50.00 O ATOM 867 NE2 GLN A 57 12.150 -0.023 -4.838 1.00 50.00 N ATOM 0 H GLN A 57 9.270 2.699 -2.461 1.00 16.66 H new ATOM 0 HA GLN A 57 11.946 2.035 -2.722 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.992 3.201 -4.761 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.505 2.417 -5.172 1.00 25.00 H new ATOM 0 HG2 GLN A 57 9.299 1.078 -3.526 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.468 0.881 -5.259 1.00 25.00 H new ATOM 0 HE21 GLN A 57 12.298 0.693 -5.550 1.00 50.00 H new ATOM 0 HE22 GLN A 57 12.851 -0.749 -4.691 1.00 50.00 H new ATOM 876 N SER A 58 11.368 5.246 -3.069 1.00 25.00 N ATOM 877 CA SER A 58 12.031 6.541 -3.144 1.00 25.00 C ATOM 878 C SER A 58 13.029 6.697 -1.998 1.00 25.00 C ATOM 879 O SER A 58 14.111 7.255 -2.178 1.00 25.00 O ATOM 880 CB SER A 58 10.996 7.664 -3.076 1.00 50.00 C ATOM 881 OG SER A 58 10.016 7.459 -4.085 1.00 50.00 O ATOM 0 H SER A 58 10.357 5.289 -2.940 1.00 25.00 H new ATOM 0 HA SER A 58 12.567 6.599 -4.091 1.00 25.00 H new ATOM 0 HB2 SER A 58 10.525 7.681 -2.093 1.00 50.00 H new ATOM 0 HB3 SER A 58 11.481 8.630 -3.214 1.00 50.00 H new ATOM 0 HG SER A 58 9.349 8.176 -4.044 1.00 50.00 H new ATOM 887 N THR A 59 12.654 6.205 -0.818 1.00 50.00 N ATOM 888 CA THR A 59 13.521 6.302 0.355 1.00 50.00 C ATOM 889 C THR A 59 14.285 4.999 0.592 1.00 50.00 C ATOM 890 O THR A 59 15.327 4.996 1.248 1.00 50.00 O ATOM 891 CB THR A 59 12.684 6.631 1.593 1.00 50.00 C ATOM 892 OG1 THR A 59 11.820 5.541 1.880 1.00 50.00 O ATOM 893 CG2 THR A 59 11.854 7.887 1.330 1.00 50.00 C ATOM 0 H THR A 59 11.763 5.739 -0.649 1.00 50.00 H new ATOM 0 HA THR A 59 14.244 7.097 0.172 1.00 50.00 H new ATOM 0 HB THR A 59 13.343 6.806 2.443 1.00 50.00 H new ATOM 0 HG1 THR A 59 11.715 4.987 1.078 1.00 50.00 H new ATOM 0 HG21 THR A 59 11.258 8.121 2.212 1.00 50.00 H new ATOM 0 HG22 THR A 59 12.518 8.722 1.109 1.00 50.00 H new ATOM 0 HG23 THR A 59 11.193 7.715 0.481 1.00 50.00 H new ATOM 901 N GLU A 60 13.762 3.894 0.068 1.00 50.00 N ATOM 902 CA GLU A 60 14.411 2.601 0.249 1.00 50.00 C ATOM 903 C GLU A 60 15.848 2.649 -0.264 1.00 50.00 C ATOM 904 O GLU A 60 16.734 1.996 0.286 1.00 50.00 O ATOM 905 CB GLU A 60 13.641 1.518 -0.508 1.00 50.00 C ATOM 906 CG GLU A 60 14.142 0.142 -0.073 1.00 50.00 C ATOM 907 CD GLU A 60 13.468 -0.946 -0.902 1.00 50.00 C ATOM 908 OE1 GLU A 60 12.677 -0.600 -1.764 1.00 50.00 O ATOM 909 OE2 GLU A 60 13.751 -2.107 -0.662 1.00 50.00 O ATOM 0 H GLU A 60 12.901 3.868 -0.479 1.00 50.00 H new ATOM 0 HA GLU A 60 14.419 2.367 1.314 1.00 50.00 H new ATOM 0 HB2 GLU A 60 12.573 1.608 -0.308 1.00 50.00 H new ATOM 0 HB3 GLU A 60 13.776 1.644 -1.582 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.224 0.085 -0.194 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.931 -0.013 0.985 1.00 50.00 H new ATOM 916 N ASP A 61 16.067 3.425 -1.319 1.00 50.00 N ATOM 917 CA ASP A 61 17.397 3.550 -1.902 1.00 50.00 C ATOM 918 C ASP A 61 18.294 4.410 -1.018 1.00 50.00 C ATOM 919 O ASP A 61 17.847 4.957 -0.010 1.00 50.00 O ATOM 920 CB ASP A 61 17.301 4.171 -3.297 1.00 50.00 C ATOM 921 CG ASP A 61 16.737 5.586 -3.204 1.00 50.00 C ATOM 922 OD1 ASP A 61 16.672 6.107 -2.102 1.00 50.00 O ATOM 923 OD2 ASP A 61 16.377 6.127 -4.235 1.00 50.00 O ATOM 0 H ASP A 61 15.345 3.974 -1.786 1.00 50.00 H new ATOM 0 HA ASP A 61 17.833 2.554 -1.978 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.287 4.194 -3.762 1.00 50.00 H new ATOM 0 HB3 ASP A 61 16.663 3.558 -3.933 1.00 50.00 H new ATOM 928 N ALA A 62 19.563 4.524 -1.403 1.00 50.00 N ATOM 929 CA ALA A 62 20.519 5.321 -0.640 1.00 50.00 C ATOM 930 C ALA A 62 21.453 6.077 -1.579 1.00 50.00 C ATOM 931 O ALA A 62 22.135 5.428 -2.355 1.00 0.00 O ATOM 932 CB ALA A 62 21.342 4.411 0.274 1.00 50.00 C ATOM 933 OXT ALA A 62 21.472 7.296 -1.509 1.00 0.00 O ATOM 0 H ALA A 62 19.951 4.077 -2.234 1.00 50.00 H new ATOM 0 HA ALA A 62 19.966 6.041 -0.036 1.00 50.00 H new ATOM 0 HB1 ALA A 62 22.053 5.012 0.841 1.00 50.00 H new ATOM 0 HB2 ALA A 62 20.677 3.890 0.963 1.00 50.00 H new ATOM 0 HB3 ALA A 62 21.883 3.682 -0.330 1.00 50.00 H new TER 939 ALA A 62