USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 285 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 13 THR OG1 : rot 142:sc= 1.08 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.0293 K(o=1.1,f=-3.8) USER MOD Single : A 11 SER OG : rot -130:sc= -0.0862 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.102) USER MOD Single : A 17 SER OG : rot 120:sc= -1.21 USER MOD Single : A 22 THR OG1 : rot -110:sc= -0.556 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.391 USER MOD Single : A 24 TYR OH : rot 0:sc= -0.39 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.14 K(o=-1.1,f=-10!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.537 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.57) USER MOD Single : A 32 SER OG : rot -170:sc= -0.454 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.16 USER MOD Single : A 36 LYS NZ :NH3+ 154:sc= 0.727 (180deg=0.155) USER MOD Single : B 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 10 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 10 3.554 -0.236 -1.040 1.00 43.12 C ATOM 4 O GLY A 10 4.143 0.270 -0.085 1.00 21.22 O ATOM 0 HA2 GLY A 10 1.671 -0.771 -1.904 1.00 45.03 H new ATOM 0 HA3 GLY A 10 1.926 0.956 -1.752 1.00 45.03 H new ATOM 8 N SER A 11 4.159 -1.009 -1.937 1.00 5.54 N ATOM 9 CA SER A 11 5.582 -1.316 -1.845 1.00 31.24 C ATOM 10 C SER A 11 6.178 -1.547 -3.230 1.00 24.33 C ATOM 11 O SER A 11 7.248 -2.142 -3.365 1.00 74.04 O ATOM 12 CB SER A 11 5.802 -2.551 -0.969 1.00 65.43 C ATOM 13 OG SER A 11 6.611 -2.243 0.153 1.00 60.30 O ATOM 0 H SER A 11 3.686 -1.434 -2.735 1.00 5.54 H new ATOM 0 HA SER A 11 6.085 -0.463 -1.390 1.00 31.24 H new ATOM 0 HB2 SER A 11 4.840 -2.938 -0.632 1.00 65.43 H new ATOM 0 HB3 SER A 11 6.274 -3.338 -1.557 1.00 65.43 H new ATOM 0 HG SER A 11 7.337 -2.898 0.223 1.00 60.30 H new ATOM 19 N TRP A 12 5.479 -1.073 -4.254 1.00 43.03 N ATOM 20 CA TRP A 12 5.939 -1.227 -5.630 1.00 31.51 C ATOM 21 C TRP A 12 6.942 -0.138 -5.994 1.00 75.24 C ATOM 22 O TRP A 12 7.135 0.819 -5.244 1.00 33.01 O ATOM 23 CB TRP A 12 4.752 -1.188 -6.593 1.00 73.34 C ATOM 24 CG TRP A 12 3.770 -2.299 -6.372 1.00 12.33 C ATOM 25 CD1 TRP A 12 2.966 -2.476 -5.282 1.00 74.22 C ATOM 26 CD2 TRP A 12 3.490 -3.386 -7.260 1.00 45.14 C ATOM 27 NE1 TRP A 12 2.203 -3.608 -5.440 1.00 61.32 N ATOM 28 CE2 TRP A 12 2.506 -4.184 -6.646 1.00 14.11 C ATOM 29 CE3 TRP A 12 3.975 -3.762 -8.516 1.00 54.22 C ATOM 30 CZ2 TRP A 12 1.999 -5.334 -7.245 1.00 63.02 C ATOM 31 CZ3 TRP A 12 3.471 -4.904 -9.110 1.00 3.24 C ATOM 32 CH2 TRP A 12 2.491 -5.679 -8.475 1.00 4.43 C ATOM 0 H TRP A 12 4.592 -0.579 -4.159 1.00 43.03 H new ATOM 0 HA TRP A 12 6.435 -2.194 -5.715 1.00 31.51 H new ATOM 0 HB2 TRP A 12 4.238 -0.232 -6.487 1.00 73.34 H new ATOM 0 HB3 TRP A 12 5.122 -1.239 -7.617 1.00 73.34 H new ATOM 0 HD1 TRP A 12 2.935 -1.823 -4.423 1.00 74.22 H new ATOM 0 HE1 TRP A 12 1.522 -3.962 -4.769 1.00 61.32 H new ATOM 0 HE3 TRP A 12 4.730 -3.171 -9.013 1.00 54.22 H new ATOM 0 HZ2 TRP A 12 1.244 -5.933 -6.757 1.00 63.02 H new ATOM 0 HZ3 TRP A 12 3.839 -5.204 -10.080 1.00 3.24 H new ATOM 0 HH2 TRP A 12 2.117 -6.565 -8.965 1.00 4.43 H new ATOM 43 N THR A 13 7.578 -0.289 -7.152 1.00 3.13 N ATOM 44 CA THR A 13 8.562 0.682 -7.615 1.00 32.30 C ATOM 45 C THR A 13 8.378 0.986 -9.097 1.00 50.13 C ATOM 46 O THR A 13 8.503 0.100 -9.942 1.00 20.12 O ATOM 47 CB THR A 13 9.999 0.181 -7.380 1.00 23.22 C ATOM 48 OG1 THR A 13 10.168 -1.116 -7.964 1.00 0.32 O ATOM 49 CG2 THR A 13 10.314 0.118 -5.893 1.00 31.42 C ATOM 0 H THR A 13 7.429 -1.074 -7.786 1.00 3.13 H new ATOM 0 HA THR A 13 8.404 1.593 -7.037 1.00 32.30 H new ATOM 0 HB THR A 13 10.686 0.883 -7.851 1.00 23.22 H new ATOM 0 HG1 THR A 13 11.064 -1.185 -8.355 1.00 0.32 H new ATOM 0 HG21 THR A 13 11.334 -0.239 -5.752 1.00 31.42 H new ATOM 0 HG22 THR A 13 10.214 1.112 -5.457 1.00 31.42 H new ATOM 0 HG23 THR A 13 9.620 -0.565 -5.403 1.00 31.42 H new ATOM 57 N GLU A 14 8.081 2.245 -9.406 1.00 61.40 N ATOM 58 CA GLU A 14 7.880 2.664 -10.788 1.00 2.41 C ATOM 59 C GLU A 14 9.203 2.685 -11.548 1.00 42.21 C ATOM 60 O GLU A 14 10.079 3.506 -11.271 1.00 35.10 O ATOM 61 CB GLU A 14 7.231 4.049 -10.834 1.00 51.13 C ATOM 62 CG GLU A 14 6.958 4.547 -12.244 1.00 25.31 C ATOM 63 CD GLU A 14 6.814 6.055 -12.313 1.00 33.45 C ATOM 64 OE1 GLU A 14 7.852 6.748 -12.353 1.00 14.30 O ATOM 65 OE2 GLU A 14 5.664 6.541 -12.326 1.00 32.15 O ATOM 0 H GLU A 14 7.975 2.991 -8.719 1.00 61.40 H new ATOM 0 HA GLU A 14 7.217 1.943 -11.267 1.00 2.41 H new ATOM 0 HB2 GLU A 14 6.293 4.020 -10.280 1.00 51.13 H new ATOM 0 HB3 GLU A 14 7.880 4.762 -10.325 1.00 51.13 H new ATOM 0 HG2 GLU A 14 7.770 4.233 -12.900 1.00 25.31 H new ATOM 0 HG3 GLU A 14 6.047 4.081 -12.620 1.00 25.31 H new ATOM 72 N HIS A 15 9.342 1.776 -12.508 1.00 32.12 N ATOM 73 CA HIS A 15 10.558 1.689 -13.309 1.00 12.12 C ATOM 74 C HIS A 15 10.285 2.090 -14.755 1.00 42.04 C ATOM 75 O HIS A 15 9.149 2.389 -15.125 1.00 23.13 O ATOM 76 CB HIS A 15 11.126 0.271 -13.259 1.00 24.31 C ATOM 77 CG HIS A 15 11.717 -0.091 -11.931 1.00 63.31 C ATOM 78 ND1 HIS A 15 13.002 0.247 -11.562 1.00 12.55 N ATOM 79 CD2 HIS A 15 11.191 -0.765 -10.882 1.00 31.31 C ATOM 80 CE1 HIS A 15 13.241 -0.204 -10.343 1.00 54.11 C ATOM 81 NE2 HIS A 15 12.157 -0.822 -9.908 1.00 43.10 N ATOM 0 H HIS A 15 8.628 1.089 -12.750 1.00 32.12 H new ATOM 0 HA HIS A 15 11.290 2.380 -12.891 1.00 12.12 H new ATOM 0 HB2 HIS A 15 10.334 -0.438 -13.500 1.00 24.31 H new ATOM 0 HB3 HIS A 15 11.891 0.168 -14.028 1.00 24.31 H new ATOM 0 HD1 HIS A 15 13.665 0.764 -12.140 1.00 12.55 H new ATOM 0 HD2 HIS A 15 10.196 -1.181 -10.822 1.00 31.31 H new ATOM 0 HE1 HIS A 15 14.165 -0.087 -9.796 1.00 54.11 H new ATOM 89 N LYS A 16 11.334 2.095 -15.571 1.00 5.14 N ATOM 90 CA LYS A 16 11.210 2.459 -16.977 1.00 75.41 C ATOM 91 C LYS A 16 11.702 1.330 -17.877 1.00 22.43 C ATOM 92 O LYS A 16 12.838 0.872 -17.748 1.00 74.45 O ATOM 93 CB LYS A 16 11.999 3.737 -17.267 1.00 10.33 C ATOM 94 CG LYS A 16 11.406 4.578 -18.384 1.00 1.20 C ATOM 95 CD LYS A 16 10.247 5.426 -17.889 1.00 14.14 C ATOM 96 CE LYS A 16 9.739 6.365 -18.973 1.00 23.43 C ATOM 97 NZ LYS A 16 10.714 7.452 -19.265 1.00 54.14 N ATOM 0 H LYS A 16 12.281 1.851 -15.282 1.00 5.14 H new ATOM 0 HA LYS A 16 10.155 2.635 -17.188 1.00 75.41 H new ATOM 0 HB2 LYS A 16 12.048 4.337 -16.359 1.00 10.33 H new ATOM 0 HB3 LYS A 16 13.023 3.470 -17.529 1.00 10.33 H new ATOM 0 HG2 LYS A 16 12.178 5.224 -18.803 1.00 1.20 H new ATOM 0 HG3 LYS A 16 11.064 3.927 -19.188 1.00 1.20 H new ATOM 0 HD2 LYS A 16 9.436 4.777 -17.559 1.00 14.14 H new ATOM 0 HD3 LYS A 16 10.564 6.007 -17.023 1.00 14.14 H new ATOM 0 HE2 LYS A 16 9.544 5.798 -19.883 1.00 23.43 H new ATOM 0 HE3 LYS A 16 8.791 6.802 -18.660 1.00 23.43 H new ATOM 0 HZ1 LYS A 16 10.257 8.180 -19.851 1.00 54.14 H new ATOM 0 HZ2 LYS A 16 11.036 7.878 -18.373 1.00 54.14 H new ATOM 0 HZ3 LYS A 16 11.530 7.058 -19.775 1.00 54.14 H new ATOM 111 N SER A 17 10.842 0.886 -18.788 1.00 13.54 N ATOM 112 CA SER A 17 11.189 -0.191 -19.707 1.00 41.42 C ATOM 113 C SER A 17 12.260 0.263 -20.695 1.00 73.31 C ATOM 114 O SER A 17 12.459 1.455 -20.930 1.00 25.32 O ATOM 115 CB SER A 17 9.947 -0.663 -20.465 1.00 70.21 C ATOM 116 OG SER A 17 9.223 0.435 -20.993 1.00 20.23 O ATOM 0 H SER A 17 9.899 1.256 -18.909 1.00 13.54 H new ATOM 0 HA SER A 17 11.586 -1.021 -19.123 1.00 41.42 H new ATOM 0 HB2 SER A 17 10.243 -1.330 -21.274 1.00 70.21 H new ATOM 0 HB3 SER A 17 9.306 -1.238 -19.797 1.00 70.21 H new ATOM 0 HG SER A 17 9.174 0.356 -21.969 1.00 20.23 H new ATOM 122 N PRO A 18 12.966 -0.711 -21.289 1.00 10.22 N ATOM 123 CA PRO A 18 14.028 -0.438 -22.262 1.00 1.45 C ATOM 124 C PRO A 18 13.483 0.104 -23.578 1.00 51.44 C ATOM 125 O PRO A 18 14.245 0.490 -24.465 1.00 61.41 O ATOM 126 CB PRO A 18 14.675 -1.808 -22.474 1.00 62.45 C ATOM 127 CG PRO A 18 13.603 -2.789 -22.144 1.00 42.20 C ATOM 128 CD PRO A 18 12.782 -2.153 -21.057 1.00 33.23 C ATOM 0 HA PRO A 18 14.721 0.325 -21.906 1.00 1.45 H new ATOM 0 HB2 PRO A 18 15.019 -1.928 -23.501 1.00 62.45 H new ATOM 0 HB3 PRO A 18 15.544 -1.939 -21.829 1.00 62.45 H new ATOM 0 HG2 PRO A 18 12.991 -3.007 -23.019 1.00 42.20 H new ATOM 0 HG3 PRO A 18 14.029 -3.735 -21.809 1.00 42.20 H new ATOM 0 HD2 PRO A 18 11.733 -2.440 -21.126 1.00 33.23 H new ATOM 0 HD3 PRO A 18 13.129 -2.448 -20.067 1.00 33.23 H new ATOM 136 N ASP A 19 12.160 0.132 -23.699 1.00 62.31 N ATOM 137 CA ASP A 19 11.513 0.628 -24.908 1.00 12.33 C ATOM 138 C ASP A 19 11.150 2.103 -24.763 1.00 42.02 C ATOM 139 O ASP A 19 11.108 2.842 -25.746 1.00 71.41 O ATOM 140 CB ASP A 19 10.258 -0.191 -25.213 1.00 52.20 C ATOM 141 CG ASP A 19 9.865 -0.125 -26.676 1.00 24.40 C ATOM 142 OD1 ASP A 19 10.433 -0.897 -27.478 1.00 12.12 O ATOM 143 OD2 ASP A 19 8.990 0.697 -27.019 1.00 24.41 O ATOM 0 H ASP A 19 11.515 -0.183 -22.974 1.00 62.31 H new ATOM 0 HA ASP A 19 12.215 0.524 -25.735 1.00 12.33 H new ATOM 0 HB2 ASP A 19 10.429 -1.230 -24.932 1.00 52.20 H new ATOM 0 HB3 ASP A 19 9.433 0.173 -24.601 1.00 52.20 H new ATOM 148 N GLY A 20 10.888 2.525 -23.530 1.00 31.23 N ATOM 149 CA GLY A 20 10.531 3.909 -23.279 1.00 71.12 C ATOM 150 C GLY A 20 9.240 4.042 -22.496 1.00 1.12 C ATOM 151 O GLY A 20 8.713 5.143 -22.337 1.00 4.40 O ATOM 0 H GLY A 20 10.917 1.933 -22.700 1.00 31.23 H new ATOM 0 HA2 GLY A 20 11.337 4.395 -22.730 1.00 71.12 H new ATOM 0 HA3 GLY A 20 10.432 4.433 -24.229 1.00 71.12 H new ATOM 155 N ARG A 21 8.728 2.918 -22.006 1.00 62.41 N ATOM 156 CA ARG A 21 7.489 2.913 -21.238 1.00 3.24 C ATOM 157 C ARG A 21 7.778 2.959 -19.740 1.00 43.01 C ATOM 158 O ARG A 21 8.878 3.319 -19.319 1.00 43.01 O ATOM 159 CB ARG A 21 6.662 1.670 -21.570 1.00 41.25 C ATOM 160 CG ARG A 21 6.767 1.240 -23.025 1.00 10.24 C ATOM 161 CD ARG A 21 6.019 -0.059 -23.277 1.00 34.44 C ATOM 162 NE ARG A 21 5.188 0.011 -24.476 1.00 11.14 N ATOM 163 CZ ARG A 21 4.012 0.627 -24.520 1.00 10.42 C ATOM 164 NH1 ARG A 21 3.531 1.224 -23.438 1.00 22.24 N ATOM 165 NH2 ARG A 21 3.315 0.648 -25.649 1.00 14.55 N ATOM 0 H ARG A 21 9.152 1.998 -22.127 1.00 62.41 H new ATOM 0 HA ARG A 21 6.920 3.802 -21.509 1.00 3.24 H new ATOM 0 HB2 ARG A 21 6.986 0.847 -20.932 1.00 41.25 H new ATOM 0 HB3 ARG A 21 5.616 1.865 -21.332 1.00 41.25 H new ATOM 0 HG2 ARG A 21 6.364 2.023 -23.667 1.00 10.24 H new ATOM 0 HG3 ARG A 21 7.816 1.115 -23.294 1.00 10.24 H new ATOM 0 HD2 ARG A 21 6.734 -0.875 -23.379 1.00 34.44 H new ATOM 0 HD3 ARG A 21 5.393 -0.290 -22.415 1.00 34.44 H new ATOM 0 HE ARG A 21 5.529 -0.438 -25.326 1.00 11.14 H new ATOM 0 HH11 ARG A 21 4.064 1.211 -22.569 1.00 22.24 H new ATOM 0 HH12 ARG A 21 2.628 1.696 -23.475 1.00 22.24 H new ATOM 0 HH21 ARG A 21 3.682 0.191 -26.484 1.00 14.55 H new ATOM 0 HH22 ARG A 21 2.412 1.121 -25.682 1.00 14.55 H new ATOM 179 N THR A 22 6.783 2.592 -18.939 1.00 12.21 N ATOM 180 CA THR A 22 6.929 2.593 -17.489 1.00 32.12 C ATOM 181 C THR A 22 6.220 1.397 -16.864 1.00 74.22 C ATOM 182 O THR A 22 5.041 1.155 -17.127 1.00 64.31 O ATOM 183 CB THR A 22 6.371 3.888 -16.869 1.00 34.34 C ATOM 184 OG1 THR A 22 7.140 5.013 -17.307 1.00 64.42 O ATOM 185 CG2 THR A 22 6.393 3.813 -15.349 1.00 54.13 C ATOM 0 H THR A 22 5.867 2.290 -19.270 1.00 12.21 H new ATOM 0 HA THR A 22 7.997 2.529 -17.279 1.00 32.12 H new ATOM 0 HB THR A 22 5.338 4.006 -17.197 1.00 34.34 H new ATOM 0 HG1 THR A 22 7.661 5.366 -16.556 1.00 64.42 H new ATOM 0 HG21 THR A 22 5.994 4.738 -14.933 1.00 54.13 H new ATOM 0 HG22 THR A 22 5.782 2.973 -15.017 1.00 54.13 H new ATOM 0 HG23 THR A 22 7.418 3.673 -15.006 1.00 54.13 H new ATOM 193 N TYR A 23 6.944 0.652 -16.036 1.00 15.31 N ATOM 194 CA TYR A 23 6.383 -0.520 -15.375 1.00 24.42 C ATOM 195 C TYR A 23 6.768 -0.549 -13.899 1.00 22.42 C ATOM 196 O TYR A 23 7.913 -0.274 -13.538 1.00 51.13 O ATOM 197 CB TYR A 23 6.864 -1.799 -16.064 1.00 1.41 C ATOM 198 CG TYR A 23 8.293 -2.165 -15.732 1.00 10.13 C ATOM 199 CD1 TYR A 23 9.352 -1.646 -16.466 1.00 24.00 C ATOM 200 CD2 TYR A 23 8.584 -3.030 -14.685 1.00 33.55 C ATOM 201 CE1 TYR A 23 10.660 -1.978 -16.167 1.00 35.43 C ATOM 202 CE2 TYR A 23 9.888 -3.367 -14.377 1.00 73.21 C ATOM 203 CZ TYR A 23 10.922 -2.839 -15.121 1.00 40.21 C ATOM 204 OH TYR A 23 12.222 -3.173 -14.819 1.00 43.10 O ATOM 0 H TYR A 23 7.920 0.839 -15.807 1.00 15.31 H new ATOM 0 HA TYR A 23 5.297 -0.462 -15.448 1.00 24.42 H new ATOM 0 HB2 TYR A 23 6.211 -2.623 -15.778 1.00 1.41 H new ATOM 0 HB3 TYR A 23 6.770 -1.678 -17.143 1.00 1.41 H new ATOM 0 HD1 TYR A 23 9.150 -0.971 -17.285 1.00 24.00 H new ATOM 0 HD2 TYR A 23 7.777 -3.447 -14.101 1.00 33.55 H new ATOM 0 HE1 TYR A 23 11.472 -1.566 -16.748 1.00 35.43 H new ATOM 0 HE2 TYR A 23 10.096 -4.040 -13.558 1.00 73.21 H new ATOM 0 HH TYR A 23 12.348 -4.137 -14.939 1.00 43.10 H new ATOM 214 N TYR A 24 5.804 -0.886 -13.050 1.00 12.35 N ATOM 215 CA TYR A 24 6.039 -0.950 -11.612 1.00 43.30 C ATOM 216 C TYR A 24 6.511 -2.340 -11.199 1.00 32.55 C ATOM 217 O TYR A 24 6.313 -3.316 -11.923 1.00 30.32 O ATOM 218 CB TYR A 24 4.766 -0.583 -10.849 1.00 13.25 C ATOM 219 CG TYR A 24 4.233 0.791 -11.185 1.00 55.52 C ATOM 220 CD1 TYR A 24 3.609 1.038 -12.402 1.00 64.22 C ATOM 221 CD2 TYR A 24 4.351 1.844 -10.285 1.00 62.42 C ATOM 222 CE1 TYR A 24 3.122 2.292 -12.714 1.00 74.01 C ATOM 223 CE2 TYR A 24 3.865 3.101 -10.588 1.00 60.20 C ATOM 224 CZ TYR A 24 3.252 3.320 -11.804 1.00 14.12 C ATOM 225 OH TYR A 24 2.766 4.571 -12.110 1.00 73.51 O ATOM 0 H TYR A 24 4.852 -1.119 -13.332 1.00 12.35 H new ATOM 0 HA TYR A 24 6.821 -0.232 -11.365 1.00 43.30 H new ATOM 0 HB2 TYR A 24 3.997 -1.325 -11.065 1.00 13.25 H new ATOM 0 HB3 TYR A 24 4.967 -0.634 -9.779 1.00 13.25 H new ATOM 0 HD1 TYR A 24 3.503 0.235 -13.116 1.00 64.22 H new ATOM 0 HD2 TYR A 24 4.831 1.676 -9.332 1.00 62.42 H new ATOM 0 HE1 TYR A 24 2.642 2.467 -13.666 1.00 74.01 H new ATOM 0 HE2 TYR A 24 3.964 3.908 -9.877 1.00 60.20 H new ATOM 0 HH TYR A 24 2.363 4.556 -13.003 1.00 73.51 H new ATOM 235 N TYR A 25 7.135 -2.423 -10.029 1.00 12.32 N ATOM 236 CA TYR A 25 7.637 -3.693 -9.518 1.00 13.20 C ATOM 237 C TYR A 25 7.417 -3.799 -8.012 1.00 23.11 C ATOM 238 O TYR A 25 7.899 -2.968 -7.243 1.00 62.42 O ATOM 239 CB TYR A 25 9.124 -3.844 -9.840 1.00 4.22 C ATOM 240 CG TYR A 25 9.690 -5.196 -9.469 1.00 70.11 C ATOM 241 CD1 TYR A 25 9.953 -5.522 -8.144 1.00 51.13 C ATOM 242 CD2 TYR A 25 9.960 -6.149 -10.444 1.00 4.30 C ATOM 243 CE1 TYR A 25 10.470 -6.756 -7.801 1.00 43.04 C ATOM 244 CE2 TYR A 25 10.476 -7.386 -10.110 1.00 44.11 C ATOM 245 CZ TYR A 25 10.730 -7.685 -8.788 1.00 1.44 C ATOM 246 OH TYR A 25 11.244 -8.916 -8.450 1.00 2.51 O ATOM 0 H TYR A 25 7.305 -1.625 -9.416 1.00 12.32 H new ATOM 0 HA TYR A 25 7.084 -4.496 -10.005 1.00 13.20 H new ATOM 0 HB2 TYR A 25 9.275 -3.677 -10.906 1.00 4.22 H new ATOM 0 HB3 TYR A 25 9.682 -3.069 -9.314 1.00 4.22 H new ATOM 0 HD1 TYR A 25 9.750 -4.798 -7.369 1.00 51.13 H new ATOM 0 HD2 TYR A 25 9.763 -5.918 -11.481 1.00 4.30 H new ATOM 0 HE1 TYR A 25 10.670 -6.993 -6.766 1.00 43.04 H new ATOM 0 HE2 TYR A 25 10.679 -8.115 -10.880 1.00 44.11 H new ATOM 0 HH TYR A 25 11.368 -9.452 -9.261 1.00 2.51 H new ATOM 256 N ASN A 26 6.686 -4.829 -7.598 1.00 63.24 N ATOM 257 CA ASN A 26 6.402 -5.046 -6.184 1.00 61.05 C ATOM 258 C ASN A 26 7.642 -5.549 -5.451 1.00 72.13 C ATOM 259 O ASN A 26 8.100 -6.670 -5.678 1.00 52.43 O ATOM 260 CB ASN A 26 5.257 -6.048 -6.021 1.00 4.12 C ATOM 261 CG ASN A 26 4.632 -5.991 -4.640 1.00 63.13 C ATOM 262 OD1 ASN A 26 5.272 -5.576 -3.674 1.00 30.44 O ATOM 263 ND2 ASN A 26 3.376 -6.409 -4.542 1.00 73.23 N ATOM 0 H ASN A 26 6.280 -5.526 -8.222 1.00 63.24 H new ATOM 0 HA ASN A 26 6.106 -4.092 -5.747 1.00 61.05 H new ATOM 0 HB2 ASN A 26 4.492 -5.847 -6.772 1.00 4.12 H new ATOM 0 HB3 ASN A 26 5.630 -7.055 -6.207 1.00 4.12 H new ATOM 0 HD21 ASN A 26 2.903 -6.394 -3.639 1.00 73.23 H new ATOM 0 HD22 ASN A 26 2.884 -6.745 -5.370 1.00 73.23 H new ATOM 270 N THR A 27 8.181 -4.713 -4.570 1.00 23.15 N ATOM 271 CA THR A 27 9.368 -5.072 -3.803 1.00 51.30 C ATOM 272 C THR A 27 8.995 -5.833 -2.536 1.00 73.12 C ATOM 273 O THR A 27 9.849 -6.113 -1.696 1.00 32.21 O ATOM 274 CB THR A 27 10.185 -3.825 -3.417 1.00 4.31 C ATOM 275 OG1 THR A 27 9.688 -3.273 -2.193 1.00 0.42 O ATOM 276 CG2 THR A 27 10.122 -2.774 -4.516 1.00 31.45 C ATOM 0 H THR A 27 7.815 -3.782 -4.369 1.00 23.15 H new ATOM 0 HA THR A 27 9.976 -5.712 -4.442 1.00 51.30 H new ATOM 0 HB THR A 27 11.224 -4.126 -3.284 1.00 4.31 H new ATOM 0 HG1 THR A 27 8.834 -2.822 -2.360 1.00 0.42 H new ATOM 0 HG21 THR A 27 10.707 -1.903 -4.220 1.00 31.45 H new ATOM 0 HG22 THR A 27 10.529 -3.188 -5.439 1.00 31.45 H new ATOM 0 HG23 THR A 27 9.085 -2.478 -4.677 1.00 31.45 H new ATOM 284 N GLU A 28 7.714 -6.166 -2.407 1.00 1.44 N ATOM 285 CA GLU A 28 7.229 -6.895 -1.241 1.00 23.12 C ATOM 286 C GLU A 28 6.804 -8.310 -1.622 1.00 64.24 C ATOM 287 O GLU A 28 6.934 -9.245 -0.831 1.00 61.03 O ATOM 288 CB GLU A 28 6.054 -6.153 -0.600 1.00 24.53 C ATOM 289 CG GLU A 28 6.384 -5.546 0.753 1.00 14.34 C ATOM 290 CD GLU A 28 5.839 -6.364 1.908 1.00 4.13 C ATOM 291 OE1 GLU A 28 4.669 -6.794 1.831 1.00 44.25 O ATOM 292 OE2 GLU A 28 6.583 -6.574 2.889 1.00 13.04 O ATOM 0 H GLU A 28 6.995 -5.943 -3.095 1.00 1.44 H new ATOM 0 HA GLU A 28 8.044 -6.961 -0.521 1.00 23.12 H new ATOM 0 HB2 GLU A 28 5.724 -5.362 -1.273 1.00 24.53 H new ATOM 0 HB3 GLU A 28 5.218 -6.843 -0.485 1.00 24.53 H new ATOM 0 HG2 GLU A 28 7.466 -5.458 0.853 1.00 14.34 H new ATOM 0 HG3 GLU A 28 5.976 -4.536 0.803 1.00 14.34 H new ATOM 299 N THR A 29 6.295 -8.460 -2.841 1.00 62.53 N ATOM 300 CA THR A 29 5.849 -9.760 -3.328 1.00 43.45 C ATOM 301 C THR A 29 6.612 -10.167 -4.584 1.00 32.42 C ATOM 302 O THR A 29 6.389 -11.245 -5.136 1.00 72.00 O ATOM 303 CB THR A 29 4.340 -9.756 -3.637 1.00 21.33 C ATOM 304 OG1 THR A 29 3.780 -11.044 -3.356 1.00 12.33 O ATOM 305 CG2 THR A 29 4.086 -9.394 -5.092 1.00 52.40 C ATOM 0 H THR A 29 6.181 -7.698 -3.509 1.00 62.53 H new ATOM 0 HA THR A 29 6.048 -10.481 -2.535 1.00 43.45 H new ATOM 0 HB THR A 29 3.864 -9.007 -3.005 1.00 21.33 H new ATOM 0 HG1 THR A 29 2.820 -11.033 -3.553 1.00 12.33 H new ATOM 0 HG21 THR A 29 3.013 -9.398 -5.286 1.00 52.40 H new ATOM 0 HG22 THR A 29 4.488 -8.402 -5.296 1.00 52.40 H new ATOM 0 HG23 THR A 29 4.574 -10.123 -5.739 1.00 52.40 H new ATOM 313 N LYS A 30 7.514 -9.300 -5.031 1.00 13.05 N ATOM 314 CA LYS A 30 8.312 -9.570 -6.220 1.00 40.04 C ATOM 315 C LYS A 30 7.421 -9.734 -7.448 1.00 2.43 C ATOM 316 O LYS A 30 7.316 -10.824 -8.008 1.00 21.33 O ATOM 317 CB LYS A 30 9.156 -10.830 -6.018 1.00 62.31 C ATOM 318 CG LYS A 30 10.240 -10.674 -4.965 1.00 73.22 C ATOM 319 CD LYS A 30 9.746 -11.094 -3.591 1.00 2.33 C ATOM 320 CE LYS A 30 10.673 -10.599 -2.491 1.00 22.12 C ATOM 321 NZ LYS A 30 10.861 -11.620 -1.423 1.00 62.12 N ATOM 0 H LYS A 30 7.711 -8.403 -4.587 1.00 13.05 H new ATOM 0 HA LYS A 30 8.974 -8.719 -6.383 1.00 40.04 H new ATOM 0 HB2 LYS A 30 8.501 -11.654 -5.734 1.00 62.31 H new ATOM 0 HB3 LYS A 30 9.619 -11.103 -6.966 1.00 62.31 H new ATOM 0 HG2 LYS A 30 11.106 -11.276 -5.241 1.00 73.22 H new ATOM 0 HG3 LYS A 30 10.570 -9.636 -4.932 1.00 73.22 H new ATOM 0 HD2 LYS A 30 8.743 -10.700 -3.428 1.00 2.33 H new ATOM 0 HD3 LYS A 30 9.673 -12.181 -3.546 1.00 2.33 H new ATOM 0 HE2 LYS A 30 11.641 -10.340 -2.921 1.00 22.12 H new ATOM 0 HE3 LYS A 30 10.264 -9.688 -2.054 1.00 22.12 H new ATOM 0 HZ1 LYS A 30 11.499 -11.245 -0.692 1.00 62.12 H new ATOM 0 HZ2 LYS A 30 9.941 -11.848 -0.995 1.00 62.12 H new ATOM 0 HZ3 LYS A 30 11.275 -12.481 -1.835 1.00 62.12 H new ATOM 335 N GLN A 31 6.784 -8.643 -7.860 1.00 53.32 N ATOM 336 CA GLN A 31 5.903 -8.667 -9.022 1.00 11.30 C ATOM 337 C GLN A 31 6.213 -7.508 -9.964 1.00 71.32 C ATOM 338 O GLN A 31 7.189 -6.784 -9.773 1.00 5.24 O ATOM 339 CB GLN A 31 4.440 -8.603 -8.580 1.00 53.14 C ATOM 340 CG GLN A 31 3.630 -9.826 -8.979 1.00 60.11 C ATOM 341 CD GLN A 31 3.107 -9.742 -10.400 1.00 23.54 C ATOM 342 OE1 GLN A 31 3.538 -10.491 -11.277 1.00 62.30 O ATOM 343 NE2 GLN A 31 2.173 -8.828 -10.634 1.00 62.41 N ATOM 0 H GLN A 31 6.861 -7.732 -7.407 1.00 53.32 H new ATOM 0 HA GLN A 31 6.073 -9.601 -9.557 1.00 11.30 H new ATOM 0 HB2 GLN A 31 4.401 -8.489 -7.497 1.00 53.14 H new ATOM 0 HB3 GLN A 31 3.978 -7.715 -9.011 1.00 53.14 H new ATOM 0 HG2 GLN A 31 4.250 -10.717 -8.876 1.00 60.11 H new ATOM 0 HG3 GLN A 31 2.791 -9.941 -8.293 1.00 60.11 H new ATOM 0 HE21 GLN A 31 1.845 -8.228 -9.877 1.00 62.41 H new ATOM 0 HE22 GLN A 31 1.783 -8.725 -11.571 1.00 62.41 H new ATOM 352 N SER A 32 5.375 -7.340 -10.983 1.00 5.34 N ATOM 353 CA SER A 32 5.563 -6.272 -11.957 1.00 53.45 C ATOM 354 C SER A 32 4.264 -5.985 -12.705 1.00 41.12 C ATOM 355 O SER A 32 3.376 -6.835 -12.781 1.00 42.13 O ATOM 356 CB SER A 32 6.664 -6.646 -12.951 1.00 23.32 C ATOM 357 OG SER A 32 6.559 -8.005 -13.340 1.00 45.20 O ATOM 0 H SER A 32 4.560 -7.929 -11.155 1.00 5.34 H new ATOM 0 HA SER A 32 5.860 -5.372 -11.419 1.00 53.45 H new ATOM 0 HB2 SER A 32 6.597 -6.006 -13.831 1.00 23.32 H new ATOM 0 HB3 SER A 32 7.641 -6.468 -12.501 1.00 23.32 H new ATOM 0 HG SER A 32 7.357 -8.263 -13.847 1.00 45.20 H new ATOM 363 N THR A 33 4.160 -4.780 -13.257 1.00 12.32 N ATOM 364 CA THR A 33 2.971 -4.379 -13.998 1.00 14.54 C ATOM 365 C THR A 33 3.230 -3.117 -14.813 1.00 1.34 C ATOM 366 O THR A 33 4.194 -2.393 -14.563 1.00 42.02 O ATOM 367 CB THR A 33 1.778 -4.131 -13.054 1.00 42.45 C ATOM 368 OG1 THR A 33 0.628 -3.738 -13.812 1.00 30.13 O ATOM 369 CG2 THR A 33 2.111 -3.053 -12.033 1.00 70.51 C ATOM 0 H THR A 33 4.885 -4.065 -13.205 1.00 12.32 H new ATOM 0 HA THR A 33 2.727 -5.200 -14.672 1.00 14.54 H new ATOM 0 HB THR A 33 1.564 -5.058 -12.523 1.00 42.45 H new ATOM 0 HG1 THR A 33 -0.182 -3.891 -13.281 1.00 30.13 H new ATOM 0 HG21 THR A 33 1.254 -2.895 -11.378 1.00 70.51 H new ATOM 0 HG22 THR A 33 2.969 -3.367 -11.439 1.00 70.51 H new ATOM 0 HG23 THR A 33 2.349 -2.123 -12.550 1.00 70.51 H new ATOM 377 N TRP A 34 2.365 -2.859 -15.786 1.00 55.31 N ATOM 378 CA TRP A 34 2.501 -1.682 -16.638 1.00 34.43 C ATOM 379 C TRP A 34 1.625 -0.541 -16.133 1.00 41.21 C ATOM 380 O TRP A 34 1.652 0.561 -16.680 1.00 13.21 O ATOM 381 CB TRP A 34 2.129 -2.027 -18.081 1.00 44.31 C ATOM 382 CG TRP A 34 3.125 -2.923 -18.753 1.00 22.02 C ATOM 383 CD1 TRP A 34 2.952 -4.236 -19.086 1.00 50.03 C ATOM 384 CD2 TRP A 34 4.449 -2.572 -19.171 1.00 31.23 C ATOM 385 NE1 TRP A 34 4.088 -4.723 -19.686 1.00 43.53 N ATOM 386 CE2 TRP A 34 5.021 -3.721 -19.751 1.00 31.42 C ATOM 387 CE3 TRP A 34 5.206 -1.399 -19.113 1.00 52.14 C ATOM 388 CZ2 TRP A 34 6.314 -3.729 -20.267 1.00 71.14 C ATOM 389 CZ3 TRP A 34 6.489 -1.408 -19.626 1.00 70.32 C ATOM 390 CH2 TRP A 34 7.032 -2.567 -20.198 1.00 3.52 C ATOM 0 H TRP A 34 1.562 -3.448 -16.006 1.00 55.31 H new ATOM 0 HA TRP A 34 3.541 -1.358 -16.606 1.00 34.43 H new ATOM 0 HB2 TRP A 34 1.152 -2.510 -18.091 1.00 44.31 H new ATOM 0 HB3 TRP A 34 2.035 -1.105 -18.655 1.00 44.31 H new ATOM 0 HD1 TRP A 34 2.054 -4.808 -18.904 1.00 50.03 H new ATOM 0 HE1 TRP A 34 4.216 -5.676 -20.028 1.00 43.53 H new ATOM 0 HE3 TRP A 34 4.796 -0.501 -18.675 1.00 52.14 H new ATOM 0 HZ2 TRP A 34 6.735 -4.621 -20.706 1.00 71.14 H new ATOM 0 HZ3 TRP A 34 7.083 -0.507 -19.586 1.00 70.32 H new ATOM 0 HH2 TRP A 34 8.037 -2.542 -20.592 1.00 3.52 H new ATOM 401 N GLU A 35 0.851 -0.812 -15.087 1.00 73.12 N ATOM 402 CA GLU A 35 -0.033 0.194 -14.510 1.00 51.14 C ATOM 403 C GLU A 35 0.355 0.495 -13.066 1.00 10.24 C ATOM 404 O GLU A 35 1.050 -0.290 -12.420 1.00 70.15 O ATOM 405 CB GLU A 35 -1.488 -0.277 -14.572 1.00 24.13 C ATOM 406 CG GLU A 35 -1.671 -1.737 -14.192 1.00 10.21 C ATOM 407 CD GLU A 35 -3.129 -2.151 -14.154 1.00 53.10 C ATOM 408 OE1 GLU A 35 -3.879 -1.606 -13.317 1.00 4.43 O ATOM 409 OE2 GLU A 35 -3.521 -3.020 -14.961 1.00 10.24 O ATOM 0 H GLU A 35 0.818 -1.719 -14.622 1.00 73.12 H new ATOM 0 HA GLU A 35 0.070 1.109 -15.094 1.00 51.14 H new ATOM 0 HB2 GLU A 35 -2.090 0.341 -13.906 1.00 24.13 H new ATOM 0 HB3 GLU A 35 -1.869 -0.122 -15.582 1.00 24.13 H new ATOM 0 HG2 GLU A 35 -1.138 -2.364 -14.906 1.00 10.21 H new ATOM 0 HG3 GLU A 35 -1.221 -1.913 -13.215 1.00 10.21 H new ATOM 416 N LYS A 36 -0.099 1.639 -12.563 1.00 64.35 N ATOM 417 CA LYS A 36 0.199 2.046 -11.195 1.00 61.43 C ATOM 418 C LYS A 36 -0.650 1.264 -10.198 1.00 72.12 C ATOM 419 O LYS A 36 -1.870 1.415 -10.133 1.00 33.12 O ATOM 420 CB LYS A 36 -0.045 3.546 -11.023 1.00 53.52 C ATOM 421 CG LYS A 36 0.475 4.100 -9.708 1.00 15.51 C ATOM 422 CD LYS A 36 0.655 5.608 -9.770 1.00 60.12 C ATOM 423 CE LYS A 36 1.095 6.173 -8.428 1.00 70.51 C ATOM 424 NZ LYS A 36 -0.064 6.620 -7.608 1.00 14.22 N ATOM 0 H LYS A 36 -0.675 2.301 -13.083 1.00 64.35 H new ATOM 0 HA LYS A 36 1.249 1.830 -10.999 1.00 61.43 H new ATOM 0 HB2 LYS A 36 0.431 4.080 -11.846 1.00 53.52 H new ATOM 0 HB3 LYS A 36 -1.115 3.742 -11.092 1.00 53.52 H new ATOM 0 HG2 LYS A 36 -0.219 3.848 -8.906 1.00 15.51 H new ATOM 0 HG3 LYS A 36 1.427 3.629 -9.465 1.00 15.51 H new ATOM 0 HD2 LYS A 36 1.395 5.856 -10.531 1.00 60.12 H new ATOM 0 HD3 LYS A 36 -0.282 6.075 -10.073 1.00 60.12 H new ATOM 0 HE2 LYS A 36 1.656 5.415 -7.881 1.00 70.51 H new ATOM 0 HE3 LYS A 36 1.770 7.013 -8.591 1.00 70.51 H new ATOM 0 HZ1 LYS A 36 0.188 6.579 -6.600 1.00 14.22 H new ATOM 0 HZ2 LYS A 36 -0.313 7.597 -7.863 1.00 14.22 H new ATOM 0 HZ3 LYS A 36 -0.877 5.997 -7.788 1.00 14.22 H new ATOM 438 N PRO A 37 0.008 0.409 -9.401 1.00 71.03 N ATOM 439 CA PRO A 37 -0.667 -0.412 -8.392 1.00 13.45 C ATOM 440 C PRO A 37 -1.196 0.420 -7.228 1.00 24.14 C ATOM 441 O PRO A 37 -0.505 0.614 -6.227 1.00 21.40 O ATOM 442 CB PRO A 37 0.433 -1.362 -7.914 1.00 31.45 C ATOM 443 CG PRO A 37 1.705 -0.636 -8.183 1.00 41.24 C ATOM 444 CD PRO A 37 1.462 0.178 -9.424 1.00 61.03 C ATOM 0 HA PRO A 37 -1.541 -0.921 -8.798 1.00 13.45 H new ATOM 0 HB2 PRO A 37 0.325 -1.591 -6.854 1.00 31.45 H new ATOM 0 HB3 PRO A 37 0.398 -2.310 -8.450 1.00 31.45 H new ATOM 0 HG2 PRO A 37 1.974 0.004 -7.343 1.00 41.24 H new ATOM 0 HG3 PRO A 37 2.529 -1.334 -8.329 1.00 41.24 H new ATOM 0 HD2 PRO A 37 2.018 1.115 -9.405 1.00 61.03 H new ATOM 0 HD3 PRO A 37 1.770 -0.357 -10.322 1.00 61.03 H new ATOM 452 N ASP A 38 -2.423 0.908 -7.365 1.00 13.32 N ATOM 453 CA ASP A 38 -3.045 1.718 -6.323 1.00 42.03 C ATOM 454 C ASP A 38 -4.237 0.991 -5.709 1.00 53.42 C ATOM 455 O ASP A 38 -5.205 1.619 -5.279 1.00 51.12 O ATOM 456 CB ASP A 38 -3.491 3.065 -6.893 1.00 51.33 C ATOM 457 CG ASP A 38 -2.352 4.062 -6.982 1.00 53.13 C ATOM 458 OD1 ASP A 38 -1.215 3.697 -6.618 1.00 13.34 O ATOM 459 OD2 ASP A 38 -2.598 5.207 -7.416 1.00 13.41 O ATOM 0 H ASP A 38 -3.008 0.757 -8.187 1.00 13.32 H new ATOM 0 HA ASP A 38 -2.306 1.890 -5.541 1.00 42.03 H new ATOM 0 HB2 ASP A 38 -3.916 2.914 -7.885 1.00 51.33 H new ATOM 0 HB3 ASP A 38 -4.282 3.477 -6.267 1.00 51.33 H new ATOM 464 N ASP A 39 -4.161 -0.334 -5.673 1.00 22.34 N ATOM 465 CA ASP A 39 -5.234 -1.147 -5.111 1.00 43.02 C ATOM 466 C ASP A 39 -5.269 -1.025 -3.591 1.00 71.20 C ATOM 467 O ASP A 39 -6.351 -1.080 -3.008 1.00 3.33 O ATOM 468 CB ASP A 39 -5.057 -2.612 -5.514 1.00 50.20 C ATOM 469 CG ASP A 39 -6.357 -3.390 -5.452 1.00 24.11 C ATOM 470 OD1 ASP A 39 -7.379 -2.879 -5.955 1.00 5.30 O ATOM 471 OD2 ASP A 39 -6.352 -4.510 -4.899 1.00 61.34 O ATOM 0 H ASP A 39 -3.368 -0.869 -6.026 1.00 22.34 H new ATOM 0 HA ASP A 39 -6.181 -0.781 -5.509 1.00 43.02 H new ATOM 0 HB2 ASP A 39 -4.655 -2.662 -6.526 1.00 50.20 H new ATOM 0 HB3 ASP A 39 -4.325 -3.081 -4.857 1.00 50.20 H new TER 476 ASP A 39 ATOM 477 N GLY B 1 22.243 3.726 -13.649 1.00 33.04 N ATOM 478 CA GLY B 1 21.058 2.952 -13.326 1.00 50.32 C ATOM 479 C GLY B 1 20.833 1.806 -14.293 1.00 1.44 C ATOM 480 O GLY B 1 19.722 1.610 -14.785 1.00 22.40 O ATOM 0 H1 GLY B 1 22.353 4.497 -12.959 1.00 33.04 H new ATOM 0 H2 GLY B 1 23.080 3.110 -13.616 1.00 33.04 H new ATOM 0 H3 GLY B 1 22.146 4.127 -14.604 1.00 33.04 H new ATOM 0 HA2 GLY B 1 21.150 2.557 -12.314 1.00 50.32 H new ATOM 0 HA3 GLY B 1 20.187 3.607 -13.334 1.00 50.32 H new ATOM 484 N SER B 2 21.891 1.049 -14.566 1.00 75.03 N ATOM 485 CA SER B 2 21.805 -0.080 -15.485 1.00 33.31 C ATOM 486 C SER B 2 20.999 -1.221 -14.870 1.00 3.21 C ATOM 487 O SER B 2 20.006 -1.674 -15.440 1.00 62.10 O ATOM 488 CB SER B 2 23.206 -0.572 -15.855 1.00 14.33 C ATOM 489 OG SER B 2 23.853 0.340 -16.725 1.00 55.23 O ATOM 0 H SER B 2 22.817 1.197 -14.164 1.00 75.03 H new ATOM 0 HA SER B 2 21.296 0.256 -16.388 1.00 33.31 H new ATOM 0 HB2 SER B 2 23.800 -0.701 -14.950 1.00 14.33 H new ATOM 0 HB3 SER B 2 23.137 -1.549 -16.333 1.00 14.33 H new ATOM 0 HG SER B 2 24.747 0.004 -16.945 1.00 55.23 H new ATOM 495 N THR B 3 21.435 -1.681 -13.701 1.00 75.41 N ATOM 496 CA THR B 3 20.756 -2.769 -13.008 1.00 24.31 C ATOM 497 C THR B 3 19.295 -2.426 -12.743 1.00 70.21 C ATOM 498 O THR B 3 18.990 -1.430 -12.088 1.00 44.22 O ATOM 499 CB THR B 3 21.445 -3.099 -11.670 1.00 42.30 C ATOM 500 OG1 THR B 3 22.846 -3.308 -11.879 1.00 3.12 O ATOM 501 CG2 THR B 3 20.831 -4.338 -11.036 1.00 2.41 C ATOM 0 H THR B 3 22.255 -1.317 -13.215 1.00 75.41 H new ATOM 0 HA THR B 3 20.809 -3.641 -13.660 1.00 24.31 H new ATOM 0 HB THR B 3 21.301 -2.256 -10.995 1.00 42.30 H new ATOM 0 HG1 THR B 3 23.277 -3.516 -11.024 1.00 3.12 H new ATOM 0 HG21 THR B 3 21.334 -4.551 -10.093 1.00 2.41 H new ATOM 0 HG22 THR B 3 19.771 -4.165 -10.851 1.00 2.41 H new ATOM 0 HG23 THR B 3 20.948 -5.187 -11.709 1.00 2.41 H new ATOM 509 N ALA B 4 18.394 -3.258 -13.256 1.00 24.33 N ATOM 510 CA ALA B 4 16.964 -3.044 -13.072 1.00 4.03 C ATOM 511 C ALA B 4 16.210 -4.369 -13.045 1.00 13.24 C ATOM 512 O ALA B 4 16.699 -5.399 -13.508 1.00 71.12 O ATOM 513 CB ALA B 4 16.419 -2.146 -14.173 1.00 24.32 C ATOM 0 H ALA B 4 18.630 -4.087 -13.802 1.00 24.33 H new ATOM 0 HA ALA B 4 16.816 -2.552 -12.111 1.00 4.03 H new ATOM 0 HB1 ALA B 4 15.350 -1.995 -14.023 1.00 24.32 H new ATOM 0 HB2 ALA B 4 16.930 -1.183 -14.143 1.00 24.32 H new ATOM 0 HB3 ALA B 4 16.587 -2.616 -15.142 1.00 24.32 H new ATOM 519 N PRO B 5 14.989 -4.344 -12.488 1.00 65.33 N ATOM 520 CA PRO B 5 14.141 -5.536 -12.387 1.00 45.33 C ATOM 521 C PRO B 5 13.620 -5.993 -13.745 1.00 64.34 C ATOM 522 O PRO B 5 13.728 -5.288 -14.748 1.00 44.45 O ATOM 523 CB PRO B 5 12.984 -5.073 -11.499 1.00 21.13 C ATOM 524 CG PRO B 5 12.925 -3.597 -11.692 1.00 32.11 C ATOM 525 CD PRO B 5 14.343 -3.151 -11.916 1.00 24.45 C ATOM 0 HA PRO B 5 14.686 -6.392 -11.989 1.00 45.33 H new ATOM 0 HB2 PRO B 5 12.047 -5.548 -11.790 1.00 21.13 H new ATOM 0 HB3 PRO B 5 13.160 -5.329 -10.454 1.00 21.13 H new ATOM 0 HG2 PRO B 5 12.296 -3.340 -12.544 1.00 32.11 H new ATOM 0 HG3 PRO B 5 12.495 -3.106 -10.819 1.00 32.11 H new ATOM 0 HD2 PRO B 5 14.394 -2.301 -12.596 1.00 24.45 H new ATOM 0 HD3 PRO B 5 14.819 -2.843 -10.985 1.00 24.45 H new ATOM 533 N PRO B 6 13.041 -7.202 -13.781 1.00 71.40 N ATOM 534 CA PRO B 6 12.491 -7.780 -15.011 1.00 34.54 C ATOM 535 C PRO B 6 11.234 -7.056 -15.480 1.00 15.13 C ATOM 536 O PRO B 6 10.702 -6.194 -14.777 1.00 65.45 O ATOM 537 CB PRO B 6 12.159 -9.220 -14.609 1.00 5.24 C ATOM 538 CG PRO B 6 11.947 -9.162 -13.135 1.00 73.22 C ATOM 539 CD PRO B 6 12.878 -8.098 -12.624 1.00 32.13 C ATOM 0 HA PRO B 6 13.190 -7.705 -15.844 1.00 34.54 H new ATOM 0 HB2 PRO B 6 11.268 -9.579 -15.123 1.00 5.24 H new ATOM 0 HB3 PRO B 6 12.971 -9.900 -14.866 1.00 5.24 H new ATOM 0 HG2 PRO B 6 10.911 -8.920 -12.899 1.00 73.22 H new ATOM 0 HG3 PRO B 6 12.163 -10.125 -12.672 1.00 73.22 H new ATOM 0 HD2 PRO B 6 12.457 -7.574 -11.766 1.00 32.13 H new ATOM 0 HD3 PRO B 6 13.831 -8.518 -12.304 1.00 32.13 H new ATOM 547 N LEU B 7 10.762 -7.410 -16.670 1.00 13.01 N ATOM 548 CA LEU B 7 9.565 -6.793 -17.233 1.00 65.41 C ATOM 549 C LEU B 7 8.325 -7.621 -16.914 1.00 73.35 C ATOM 550 O LEU B 7 8.366 -8.851 -16.859 1.00 10.43 O ATOM 551 CB LEU B 7 9.713 -6.637 -18.748 1.00 22.04 C ATOM 552 CG LEU B 7 9.670 -5.205 -19.282 1.00 0.02 C ATOM 553 CD1 LEU B 7 10.629 -4.316 -18.505 1.00 60.30 C ATOM 554 CD2 LEU B 7 10.001 -5.180 -20.767 1.00 11.40 C ATOM 0 H LEU B 7 11.189 -8.121 -17.264 1.00 13.01 H new ATOM 0 HA LEU B 7 9.447 -5.808 -16.782 1.00 65.41 H new ATOM 0 HB2 LEU B 7 10.659 -7.088 -19.049 1.00 22.04 H new ATOM 0 HB3 LEU B 7 8.920 -7.208 -19.231 1.00 22.04 H new ATOM 0 HG LEU B 7 8.660 -4.818 -19.148 1.00 0.02 H new ATOM 0 HD11 LEU B 7 10.585 -3.301 -18.899 1.00 60.30 H new ATOM 0 HD12 LEU B 7 10.347 -4.309 -17.452 1.00 60.30 H new ATOM 0 HD13 LEU B 7 11.644 -4.700 -18.606 1.00 60.30 H new ATOM 0 HD21 LEU B 7 9.966 -4.153 -21.130 1.00 11.40 H new ATOM 0 HD22 LEU B 7 11.000 -5.586 -20.924 1.00 11.40 H new ATOM 0 HD23 LEU B 7 9.274 -5.783 -21.312 1.00 11.40 H new ATOM 566 N PRO B 8 7.193 -6.934 -16.702 1.00 53.22 N ATOM 567 CA PRO B 8 5.918 -7.586 -16.389 1.00 13.44 C ATOM 568 C PRO B 8 5.347 -8.347 -17.580 1.00 63.22 C ATOM 569 O PRO B 8 5.163 -7.783 -18.659 1.00 30.03 O ATOM 570 CB PRO B 8 5.004 -6.416 -16.015 1.00 11.15 C ATOM 571 CG PRO B 8 5.584 -5.241 -16.723 1.00 10.42 C ATOM 572 CD PRO B 8 7.070 -5.467 -16.753 1.00 22.33 C ATOM 0 HA PRO B 8 6.025 -8.331 -15.601 1.00 13.44 H new ATOM 0 HB2 PRO B 8 3.977 -6.600 -16.329 1.00 11.15 H new ATOM 0 HB3 PRO B 8 4.984 -6.258 -14.937 1.00 11.15 H new ATOM 0 HG2 PRO B 8 5.182 -5.156 -17.733 1.00 10.42 H new ATOM 0 HG3 PRO B 8 5.341 -4.314 -16.204 1.00 10.42 H new ATOM 0 HD2 PRO B 8 7.521 -5.057 -17.657 1.00 22.33 H new ATOM 0 HD3 PRO B 8 7.566 -4.992 -15.906 1.00 22.33 H new ATOM 580 N ARG B 9 5.069 -9.631 -17.378 1.00 65.00 N ATOM 581 CA ARG B 9 4.521 -10.470 -18.437 1.00 14.24 C ATOM 582 C ARG B 9 3.033 -10.726 -18.211 1.00 25.41 C ATOM 583 O ARG B 9 2.495 -10.418 -17.148 1.00 32.13 O ATOM 584 CB ARG B 9 5.274 -11.800 -18.505 1.00 51.52 C ATOM 585 CG ARG B 9 5.270 -12.570 -17.195 1.00 74.21 C ATOM 586 CD ARG B 9 6.492 -12.243 -16.352 1.00 41.32 C ATOM 587 NE ARG B 9 7.048 -13.431 -15.710 1.00 44.40 N ATOM 588 CZ ARG B 9 7.891 -13.385 -14.684 1.00 51.01 C ATOM 589 NH1 ARG B 9 8.272 -12.217 -14.186 1.00 52.32 N ATOM 590 NH2 ARG B 9 8.354 -14.510 -14.154 1.00 13.34 N ATOM 0 H ARG B 9 5.214 -10.113 -16.491 1.00 65.00 H new ATOM 0 HA ARG B 9 4.643 -9.944 -19.384 1.00 14.24 H new ATOM 0 HB2 ARG B 9 4.829 -12.421 -19.283 1.00 51.52 H new ATOM 0 HB3 ARG B 9 6.305 -11.609 -18.801 1.00 51.52 H new ATOM 0 HG2 ARG B 9 4.366 -12.332 -16.635 1.00 74.21 H new ATOM 0 HG3 ARG B 9 5.245 -13.640 -17.401 1.00 74.21 H new ATOM 0 HD2 ARG B 9 7.253 -11.781 -16.981 1.00 41.32 H new ATOM 0 HD3 ARG B 9 6.222 -11.512 -15.590 1.00 41.32 H new ATOM 0 HE ARG B 9 6.774 -14.346 -16.069 1.00 44.40 H new ATOM 0 HH11 ARG B 9 7.918 -11.350 -14.590 1.00 52.32 H new ATOM 0 HH12 ARG B 9 8.919 -12.185 -13.398 1.00 52.32 H new ATOM 0 HH21 ARG B 9 8.063 -15.411 -14.534 1.00 13.34 H new ATOM 0 HH22 ARG B 9 9.001 -14.474 -13.366 1.00 13.34 H new TER 604 ARG B 9