USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 6 ASN : amide:sc= -2.04 K(o=-0.92,f=-12!) USER MOD Set 1.2: A 8 THR OG1 : rot 95:sc= 1.12 USER MOD Single : A 2 SER OG : rot 92:sc= 0.213 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 70:sc= -2.05 USER MOD Single : A 14 ASN : amide:sc= -2.12! C(o=-2.1!,f=-3.8!) USER MOD Single : A 15 THR OG1 : rot 59:sc= -0.921! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0809 K(o=-0.081,f=-1.8!) USER MOD Single : A 28 SER OG : rot -25:sc= 0.252 USER MOD Single : A 30 SER OG : rot 101:sc= 0.423 USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -2.9 (180deg=-3.2) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.15 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 3.493 1.421 3.857 1.00 0.00 N ATOM 26 CA SER A 2 3.459 0.097 3.290 1.00 0.00 C ATOM 27 C SER A 2 4.488 -0.028 2.171 1.00 0.00 C ATOM 28 O SER A 2 4.789 0.920 1.476 1.00 0.00 O ATOM 29 CB SER A 2 2.058 -0.205 2.751 1.00 0.00 C ATOM 30 OG SER A 2 1.714 0.622 1.682 1.00 0.00 O ATOM 0 HA SER A 2 3.703 -0.624 4.070 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.010 -1.246 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.329 -0.083 3.552 1.00 0.00 H new ATOM 0 HG SER A 2 1.958 0.186 0.839 1.00 0.00 H new ATOM 36 N CYS A 3 5.029 -1.173 2.017 1.00 0.00 N ATOM 37 CA CYS A 3 6.024 -1.431 0.989 1.00 0.00 C ATOM 38 C CYS A 3 5.378 -1.612 -0.299 1.00 0.00 C ATOM 39 O CYS A 3 4.955 -2.713 -0.659 1.00 0.00 O ATOM 40 CB CYS A 3 6.853 -2.664 1.345 1.00 0.00 C ATOM 41 SG CYS A 3 8.445 -2.302 2.149 1.00 0.00 S ATOM 0 H CYS A 3 4.808 -1.984 2.595 1.00 0.00 H new ATOM 0 HA CYS A 3 6.692 -0.572 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.265 -3.303 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.042 -3.233 0.435 1.00 0.00 H new ATOM 46 N CYS A 4 5.302 -0.523 -1.056 1.00 0.00 N ATOM 47 CA CYS A 4 4.700 -0.562 -2.388 1.00 0.00 C ATOM 48 C CYS A 4 5.773 -0.465 -3.466 1.00 0.00 C ATOM 49 O CYS A 4 6.851 0.008 -3.236 1.00 0.00 O ATOM 50 CB CYS A 4 3.694 0.499 -2.557 1.00 0.00 C ATOM 51 SG CYS A 4 2.097 0.230 -1.719 1.00 0.00 S ATOM 0 H CYS A 4 5.647 0.394 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 4 4.190 -1.520 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.118 1.435 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.505 0.626 -3.623 1.00 0.00 H new ATOM 56 N PRO A 5 5.494 -1.003 -4.674 1.00 0.00 N ATOM 57 CA PRO A 5 6.444 -0.976 -5.788 1.00 0.00 C ATOM 58 C PRO A 5 6.825 0.364 -6.203 1.00 0.00 C ATOM 59 O PRO A 5 8.002 0.714 -6.219 1.00 0.00 O ATOM 60 CB PRO A 5 5.693 -1.684 -6.927 1.00 0.00 C ATOM 61 CG PRO A 5 4.254 -1.619 -6.540 1.00 0.00 C ATOM 62 CD PRO A 5 4.229 -1.664 -5.039 1.00 0.00 C ATOM 0 HA PRO A 5 7.383 -1.451 -5.503 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.867 -1.189 -7.882 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.026 -2.716 -7.037 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.791 -0.705 -6.911 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.697 -2.454 -6.965 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.365 -1.138 -4.632 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.184 -2.687 -4.665 1.00 0.00 H new ATOM 70 N ASN A 6 5.822 1.170 -6.535 1.00 0.00 N ATOM 71 CA ASN A 6 6.064 2.548 -6.945 1.00 0.00 C ATOM 72 C ASN A 6 4.863 3.437 -6.627 1.00 0.00 C ATOM 73 O ASN A 6 3.837 2.966 -6.145 1.00 0.00 O ATOM 74 CB ASN A 6 6.382 2.615 -8.439 1.00 0.00 C ATOM 75 CG ASN A 6 5.186 2.284 -9.312 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.679 3.141 -10.037 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.724 1.044 -9.247 1.00 0.00 N ATOM 0 H ASN A 6 4.840 0.895 -6.528 1.00 0.00 H new ATOM 0 HA ASN A 6 6.922 2.916 -6.383 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.739 3.615 -8.685 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.193 1.922 -8.664 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.919 0.769 -9.811 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.173 0.364 -8.633 1.00 0.00 H new ATOM 84 N THR A 7 5.009 4.735 -6.905 1.00 0.00 N ATOM 85 CA THR A 7 3.946 5.704 -6.643 1.00 0.00 C ATOM 86 C THR A 7 2.632 5.269 -7.282 1.00 0.00 C ATOM 87 O THR A 7 1.547 5.672 -6.839 1.00 0.00 O ATOM 88 CB THR A 7 4.346 7.083 -7.163 1.00 0.00 C ATOM 89 OG1 THR A 7 5.746 7.270 -7.064 1.00 0.00 O ATOM 90 CG2 THR A 7 3.679 8.223 -6.420 1.00 0.00 C ATOM 0 H THR A 7 5.854 5.138 -7.311 1.00 0.00 H new ATOM 0 HA THR A 7 3.800 5.756 -5.564 1.00 0.00 H new ATOM 0 HB THR A 7 4.015 7.105 -8.201 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.982 8.158 -7.404 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.008 9.173 -6.841 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.597 8.138 -6.518 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.952 8.179 -5.366 1.00 0.00 H new ATOM 98 N THR A 8 2.724 4.444 -8.321 1.00 0.00 N ATOM 99 CA THR A 8 1.540 3.954 -9.009 1.00 0.00 C ATOM 100 C THR A 8 0.695 3.110 -8.072 1.00 0.00 C ATOM 101 O THR A 8 -0.446 3.196 -8.073 1.00 0.00 O ATOM 102 CB THR A 8 1.940 3.145 -10.249 1.00 0.00 C ATOM 103 OG1 THR A 8 2.646 3.956 -11.174 1.00 0.00 O ATOM 104 CG2 THR A 8 0.756 2.537 -10.975 1.00 0.00 C ATOM 0 H THR A 8 3.606 4.103 -8.703 1.00 0.00 H new ATOM 0 HA THR A 8 0.946 4.809 -9.332 1.00 0.00 H new ATOM 0 HB THR A 8 2.569 2.337 -9.876 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.610 3.856 -11.028 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.109 1.978 -11.842 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.223 1.865 -10.303 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.084 3.330 -11.303 1.00 0.00 H new ATOM 112 N GLY A 9 1.367 2.291 -7.266 1.00 0.00 N ATOM 113 CA GLY A 9 0.661 1.452 -6.323 1.00 0.00 C ATOM 114 C GLY A 9 -0.105 2.260 -5.379 1.00 0.00 C ATOM 115 O GLY A 9 -1.227 1.885 -5.054 1.00 0.00 O ATOM 0 H GLY A 9 2.383 2.196 -7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.009 0.779 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.372 0.829 -5.781 1.00 0.00 H new ATOM 119 N ARG A 10 0.343 3.407 -4.948 1.00 0.00 N ATOM 120 CA ARG A 10 -0.304 4.287 -4.057 1.00 0.00 C ATOM 121 C ARG A 10 -1.622 4.692 -4.689 1.00 0.00 C ATOM 122 O ARG A 10 -2.599 5.000 -3.999 1.00 0.00 O ATOM 123 CB ARG A 10 0.449 5.530 -3.731 1.00 0.00 C ATOM 124 CG ARG A 10 -0.124 6.453 -2.717 1.00 0.00 C ATOM 125 CD ARG A 10 -0.371 5.745 -1.392 1.00 0.00 C ATOM 126 NE ARG A 10 0.795 5.336 -0.755 1.00 0.00 N ATOM 127 CZ ARG A 10 0.902 5.023 0.477 1.00 0.00 C ATOM 128 NH1 ARG A 10 -0.093 5.080 1.242 1.00 0.00 N ATOM 129 NH2 ARG A 10 2.070 4.658 0.955 1.00 0.00 N ATOM 0 H ARG A 10 1.250 3.766 -5.246 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.412 3.746 -3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.443 5.238 -3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.581 6.092 -4.656 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.556 7.291 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.061 6.867 -3.089 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.922 6.413 -0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.004 4.875 -1.567 1.00 0.00 H new ATOM 0 HE ARG A 10 1.640 5.281 -1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.998 5.379 0.880 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.005 4.827 2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.885 4.626 0.342 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.162 4.407 1.939 1.00 0.00 H new ATOM 143 N ASN A 11 -1.655 4.676 -6.028 1.00 0.00 N ATOM 144 CA ASN A 11 -2.857 5.019 -6.765 1.00 0.00 C ATOM 145 C ASN A 11 -3.931 3.977 -6.507 1.00 0.00 C ATOM 146 O ASN A 11 -5.044 4.301 -6.096 1.00 0.00 O ATOM 147 CB ASN A 11 -2.560 5.116 -8.261 1.00 0.00 C ATOM 148 CG ASN A 11 -3.340 6.227 -8.936 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.433 6.006 -9.450 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.770 7.429 -8.936 1.00 0.00 N ATOM 0 H ASN A 11 -0.858 4.428 -6.614 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.214 5.991 -6.424 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.493 5.285 -8.406 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.800 4.166 -8.738 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.243 8.218 -9.377 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.860 7.562 -8.495 1.00 0.00 H new ATOM 157 N ILE A 12 -3.578 2.715 -6.748 1.00 0.00 N ATOM 158 CA ILE A 12 -4.500 1.613 -6.518 1.00 0.00 C ATOM 159 C ILE A 12 -4.940 1.590 -5.061 1.00 0.00 C ATOM 160 O ILE A 12 -6.126 1.461 -4.760 1.00 0.00 O ATOM 161 CB ILE A 12 -3.850 0.307 -6.870 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.250 0.356 -8.277 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.869 -0.779 -6.764 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.888 -0.259 -8.380 1.00 0.00 C ATOM 0 H ILE A 12 -2.663 2.435 -7.101 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.374 1.757 -7.153 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.033 0.109 -6.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.922 -0.157 -8.965 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.194 1.395 -8.601 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.410 -1.735 -7.017 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.253 -0.820 -5.745 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.689 -0.577 -7.453 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.532 -0.185 -9.408 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.200 0.268 -7.719 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.940 -1.308 -8.089 1.00 0.00 H new ATOM 176 N TYR A 13 -3.966 1.725 -4.164 1.00 0.00 N ATOM 177 CA TYR A 13 -4.243 1.736 -2.736 1.00 0.00 C ATOM 178 C TYR A 13 -5.261 2.816 -2.418 1.00 0.00 C ATOM 179 O TYR A 13 -6.152 2.626 -1.593 1.00 0.00 O ATOM 180 CB TYR A 13 -2.953 1.996 -1.960 1.00 0.00 C ATOM 181 CG TYR A 13 -2.757 1.088 -0.763 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.489 1.282 0.348 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.845 0.067 -0.803 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.318 0.458 1.410 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.662 -0.702 0.219 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.403 -0.491 1.352 1.00 0.00 C ATOM 187 OH TYR A 13 -2.232 -1.313 2.445 1.00 0.00 O ATOM 0 H TYR A 13 -2.980 1.828 -4.404 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.647 0.767 -2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.105 1.877 -2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.948 3.032 -1.621 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.207 2.088 0.394 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.270 -0.098 -1.702 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.925 0.577 2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.935 -1.500 0.181 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.011 -1.901 2.537 1.00 0.00 H new ATOM 197 N ASN A 14 -5.111 3.956 -3.084 1.00 0.00 N ATOM 198 CA ASN A 14 -6.013 5.076 -2.881 1.00 0.00 C ATOM 199 C ASN A 14 -7.397 4.772 -3.459 1.00 0.00 C ATOM 200 O ASN A 14 -8.410 4.984 -2.799 1.00 0.00 O ATOM 201 CB ASN A 14 -5.440 6.341 -3.521 1.00 0.00 C ATOM 202 CG ASN A 14 -5.052 7.383 -2.489 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.889 8.162 -2.024 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.776 7.408 -2.128 1.00 0.00 N ATOM 0 H ASN A 14 -4.373 4.125 -3.768 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.118 5.239 -1.808 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.566 6.080 -4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.176 6.765 -4.204 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.454 8.090 -1.441 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.117 6.746 -2.537 1.00 0.00 H new ATOM 211 N THR A 15 -7.430 4.277 -4.697 1.00 0.00 N ATOM 212 CA THR A 15 -8.697 3.937 -5.338 1.00 0.00 C ATOM 213 C THR A 15 -9.487 2.964 -4.467 1.00 0.00 C ATOM 214 O THR A 15 -10.711 2.996 -4.423 1.00 0.00 O ATOM 215 CB THR A 15 -8.455 3.333 -6.717 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.149 3.625 -7.177 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.434 3.816 -7.765 1.00 0.00 C ATOM 0 H THR A 15 -6.603 4.105 -5.269 1.00 0.00 H new ATOM 0 HA THR A 15 -9.278 4.851 -5.458 1.00 0.00 H new ATOM 0 HB THR A 15 -8.592 2.260 -6.585 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.492 3.266 -6.545 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.204 3.347 -8.722 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.448 3.551 -7.465 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.356 4.899 -7.864 1.00 0.00 H new ATOM 225 N CYS A 16 -8.752 2.109 -3.769 1.00 0.00 N ATOM 226 CA CYS A 16 -9.349 1.114 -2.888 1.00 0.00 C ATOM 227 C CYS A 16 -9.769 1.757 -1.566 1.00 0.00 C ATOM 228 O CYS A 16 -10.942 1.746 -1.205 1.00 0.00 O ATOM 229 CB CYS A 16 -8.353 0.029 -2.655 1.00 0.00 C ATOM 230 SG CYS A 16 -8.180 -0.534 -0.930 1.00 0.00 S ATOM 0 H CYS A 16 -7.733 2.085 -3.797 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.243 0.696 -3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.627 -0.828 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.380 0.374 -3.004 1.00 0.00 H new ATOM 235 N ARG A 17 -8.800 2.319 -0.860 1.00 0.00 N ATOM 236 CA ARG A 17 -9.064 2.970 0.385 1.00 0.00 C ATOM 237 C ARG A 17 -10.198 3.974 0.274 1.00 0.00 C ATOM 238 O ARG A 17 -11.161 3.942 0.983 1.00 0.00 O ATOM 239 CB ARG A 17 -7.807 3.665 0.851 1.00 0.00 C ATOM 240 CG ARG A 17 -7.145 2.951 2.014 1.00 0.00 C ATOM 241 CD ARG A 17 -7.007 3.863 3.226 1.00 0.00 C ATOM 242 NE ARG A 17 -8.249 4.585 3.512 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.348 5.559 4.410 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.285 5.938 5.113 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.513 6.168 4.601 1.00 0.00 N ATOM 0 H ARG A 17 -7.820 2.330 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.371 2.213 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.103 3.731 0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.048 4.686 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.731 2.073 2.284 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.160 2.596 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.723 3.270 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.203 4.578 3.052 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.087 4.325 2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.386 5.480 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.369 6.687 5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.330 5.888 4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.591 6.916 5.290 1.00 0.00 H new ATOM 259 N PHE A 18 -10.084 4.866 -0.681 1.00 0.00 N ATOM 260 CA PHE A 18 -11.101 5.870 -0.919 1.00 0.00 C ATOM 261 C PHE A 18 -12.316 5.234 -1.574 1.00 0.00 C ATOM 262 O PHE A 18 -13.395 5.825 -1.618 1.00 0.00 O ATOM 263 CB PHE A 18 -10.545 6.987 -1.796 1.00 0.00 C ATOM 264 CG PHE A 18 -9.568 7.879 -1.092 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.430 7.346 -0.503 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.787 9.248 -1.005 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.529 8.156 0.136 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.887 10.060 -0.349 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.756 9.522 0.205 1.00 0.00 C ATOM 0 H PHE A 18 -9.287 4.919 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.404 6.300 0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.058 6.545 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.373 7.591 -2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.253 6.282 -0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.669 9.679 -1.455 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.643 7.731 0.585 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.074 11.121 -0.272 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.039 10.163 0.697 1.00 0.00 H new ATOM 279 N GLY A 19 -12.139 4.013 -2.084 1.00 0.00 N ATOM 280 CA GLY A 19 -13.233 3.317 -2.717 1.00 0.00 C ATOM 281 C GLY A 19 -14.110 2.601 -1.712 1.00 0.00 C ATOM 282 O GLY A 19 -15.283 2.336 -1.976 1.00 0.00 O ATOM 0 H GLY A 19 -11.257 3.501 -2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.836 4.028 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.838 2.595 -3.432 1.00 0.00 H new ATOM 286 N GLY A 20 -13.537 2.293 -0.552 1.00 0.00 N ATOM 287 CA GLY A 20 -14.280 1.608 0.445 1.00 0.00 C ATOM 288 C GLY A 20 -13.721 0.280 0.738 1.00 0.00 C ATOM 289 O GLY A 20 -14.475 -0.631 0.924 1.00 0.00 O ATOM 0 H GLY A 20 -12.573 2.513 -0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.296 2.204 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.314 1.501 0.116 1.00 0.00 H new ATOM 293 N GLY A 21 -12.392 0.173 0.731 1.00 0.00 N ATOM 294 CA GLY A 21 -11.770 -1.064 1.010 1.00 0.00 C ATOM 295 C GLY A 21 -11.135 -1.117 2.379 1.00 0.00 C ATOM 296 O GLY A 21 -11.616 -0.489 3.327 1.00 0.00 O ATOM 0 H GLY A 21 -11.751 0.941 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.509 -1.861 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.008 -1.258 0.256 1.00 0.00 H new ATOM 300 N SER A 22 -10.041 -1.873 2.488 1.00 0.00 N ATOM 301 CA SER A 22 -9.327 -2.020 3.743 1.00 0.00 C ATOM 302 C SER A 22 -7.817 -2.002 3.490 1.00 0.00 C ATOM 303 O SER A 22 -7.359 -1.362 2.556 1.00 0.00 O ATOM 304 CB SER A 22 -9.746 -3.316 4.444 1.00 0.00 C ATOM 305 OG SER A 22 -9.804 -3.138 5.844 1.00 0.00 O ATOM 0 H SER A 22 -9.633 -2.394 1.712 1.00 0.00 H new ATOM 0 HA SER A 22 -9.579 -1.184 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.720 -3.635 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.038 -4.109 4.204 1.00 0.00 H new ATOM 0 HG SER A 22 -10.075 -3.978 6.270 1.00 0.00 H new ATOM 311 N ARG A 23 -7.053 -2.713 4.324 1.00 0.00 N ATOM 312 CA ARG A 23 -5.612 -2.761 4.162 1.00 0.00 C ATOM 313 C ARG A 23 -5.198 -4.021 3.411 1.00 0.00 C ATOM 314 O ARG A 23 -4.356 -3.964 2.519 1.00 0.00 O ATOM 315 CB ARG A 23 -4.927 -2.698 5.525 1.00 0.00 C ATOM 316 CG ARG A 23 -5.176 -1.414 6.284 1.00 0.00 C ATOM 317 CD ARG A 23 -4.997 -0.225 5.391 1.00 0.00 C ATOM 318 NE ARG A 23 -6.174 0.014 4.578 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.298 0.525 5.052 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.389 0.867 6.326 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.333 0.722 4.239 1.00 0.00 N ATOM 0 H ARG A 23 -7.412 -3.256 5.109 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.299 -1.898 3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.269 -3.537 6.130 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.853 -2.822 5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.186 -1.418 6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.490 -1.347 7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.787 0.657 5.996 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.133 -0.381 4.745 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.133 -0.225 3.587 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.590 0.737 6.947 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.258 1.261 6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.259 0.479 3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.200 1.116 4.604 1.00 0.00 H new ATOM 335 N GLN A 24 -5.805 -5.140 3.765 1.00 0.00 N ATOM 336 CA GLN A 24 -5.502 -6.398 3.108 1.00 0.00 C ATOM 337 C GLN A 24 -5.986 -6.355 1.667 1.00 0.00 C ATOM 338 O GLN A 24 -5.264 -6.736 0.746 1.00 0.00 O ATOM 339 CB GLN A 24 -6.153 -7.569 3.852 1.00 0.00 C ATOM 340 CG GLN A 24 -5.150 -8.440 4.603 1.00 0.00 C ATOM 341 CD GLN A 24 -5.581 -9.892 4.672 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.684 -10.246 4.246 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.713 -10.733 5.208 1.00 0.00 N ATOM 0 H GLN A 24 -6.508 -5.203 4.501 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.422 -6.547 3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.886 -7.179 4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.697 -8.187 3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.179 -8.375 4.113 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.023 -8.053 5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.813 -10.391 5.546 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.943 -11.724 5.284 1.00 0.00 H new ATOM 352 N VAL A 25 -7.204 -5.865 1.476 1.00 0.00 N ATOM 353 CA VAL A 25 -7.779 -5.750 0.159 1.00 0.00 C ATOM 354 C VAL A 25 -6.943 -4.809 -0.615 1.00 0.00 C ATOM 355 O VAL A 25 -6.654 -5.084 -1.780 1.00 0.00 O ATOM 356 CB VAL A 25 -9.229 -5.249 0.205 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.872 -5.339 -1.094 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.040 -6.040 1.219 1.00 0.00 C ATOM 0 H VAL A 25 -7.811 -5.541 2.229 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.801 -6.734 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.193 -4.201 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.897 -4.975 -1.019 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.323 -4.732 -1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.879 -6.377 -1.425 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.065 -5.668 1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.041 -7.094 0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.597 -5.926 2.208 1.00 0.00 H new ATOM 368 N CYS A 26 -6.539 -3.698 -0.013 1.00 0.00 N ATOM 369 CA CYS A 26 -5.714 -2.718 -0.696 1.00 0.00 C ATOM 370 C CYS A 26 -4.369 -3.346 -1.036 1.00 0.00 C ATOM 371 O CYS A 26 -3.829 -3.161 -2.125 1.00 0.00 O ATOM 372 CB CYS A 26 -5.508 -1.489 0.143 1.00 0.00 C ATOM 373 SG CYS A 26 -6.292 0.013 -0.442 1.00 0.00 S ATOM 0 H CYS A 26 -6.772 -3.455 0.950 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.226 -2.413 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.874 -1.696 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.437 -1.306 0.225 1.00 0.00 H new ATOM 378 N ALA A 27 -3.839 -4.108 -0.081 1.00 0.00 N ATOM 379 CA ALA A 27 -2.554 -4.775 -0.259 1.00 0.00 C ATOM 380 C ALA A 27 -2.609 -5.722 -1.447 1.00 0.00 C ATOM 381 O ALA A 27 -1.659 -5.828 -2.215 1.00 0.00 O ATOM 382 CB ALA A 27 -2.158 -5.517 0.920 1.00 0.00 C ATOM 0 H ALA A 27 -4.280 -4.278 0.823 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.814 -3.995 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.196 -5.997 0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.072 -4.836 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.907 -6.277 1.140 1.00 0.00 H new ATOM 388 N SER A 28 -3.735 -6.412 -1.592 1.00 0.00 N ATOM 389 CA SER A 28 -3.918 -7.340 -2.688 1.00 0.00 C ATOM 390 C SER A 28 -4.211 -6.591 -3.993 1.00 0.00 C ATOM 391 O SER A 28 -4.188 -7.177 -5.070 1.00 0.00 O ATOM 392 CB SER A 28 -5.051 -8.319 -2.375 1.00 0.00 C ATOM 393 OG SER A 28 -5.283 -9.198 -3.465 1.00 0.00 O ATOM 0 H SER A 28 -4.533 -6.342 -0.960 1.00 0.00 H new ATOM 0 HA SER A 28 -2.993 -7.902 -2.815 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.801 -8.897 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.962 -7.765 -2.150 1.00 0.00 H new ATOM 0 HG SER A 28 -4.987 -8.773 -4.297 1.00 0.00 H new ATOM 399 N LEU A 29 -4.493 -5.295 -3.871 1.00 0.00 N ATOM 400 CA LEU A 29 -4.788 -4.476 -5.037 1.00 0.00 C ATOM 401 C LEU A 29 -3.512 -3.849 -5.593 1.00 0.00 C ATOM 402 O LEU A 29 -3.369 -3.671 -6.801 1.00 0.00 O ATOM 403 CB LEU A 29 -5.800 -3.388 -4.673 1.00 0.00 C ATOM 404 CG LEU A 29 -7.173 -3.539 -5.340 1.00 0.00 C ATOM 405 CD1 LEU A 29 -7.035 -3.539 -6.852 1.00 0.00 C ATOM 406 CD2 LEU A 29 -7.862 -4.803 -4.862 1.00 0.00 C ATOM 0 H LEU A 29 -4.523 -4.796 -2.982 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.219 -5.115 -5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.935 -3.384 -3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.384 -2.418 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.790 -2.687 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.019 -3.647 -7.307 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.586 -2.600 -7.176 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.400 -4.370 -7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.834 -4.893 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.250 -5.669 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.998 -4.757 -3.781 1.00 0.00 H new ATOM 418 N SER A 30 -2.587 -3.508 -4.695 1.00 0.00 N ATOM 419 CA SER A 30 -1.324 -2.903 -5.100 1.00 0.00 C ATOM 420 C SER A 30 -0.164 -3.888 -4.979 1.00 0.00 C ATOM 421 O SER A 30 0.831 -3.659 -5.522 1.00 0.00 O ATOM 422 CB SER A 30 -1.045 -1.656 -4.259 1.00 0.00 C ATOM 423 OG SER A 30 -1.224 -1.932 -2.879 1.00 0.00 O ATOM 0 H SER A 30 -2.690 -3.641 -3.689 1.00 0.00 H new ATOM 0 HA SER A 30 -1.412 -2.620 -6.149 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.026 -1.312 -4.437 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.712 -0.849 -4.563 1.00 0.00 H new ATOM 0 HG SER A 30 -0.350 -2.068 -2.457 1.00 0.00 H new ATOM 429 N GLY A 31 -0.391 -4.989 -4.266 1.00 0.00 N ATOM 430 CA GLY A 31 0.563 -5.985 -4.093 1.00 0.00 C ATOM 431 C GLY A 31 1.648 -5.543 -3.137 1.00 0.00 C ATOM 432 O GLY A 31 2.755 -6.072 -3.154 1.00 0.00 O ATOM 0 H GLY A 31 -1.277 -5.181 -3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.085 -6.888 -3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.005 -6.240 -5.056 1.00 0.00 H new ATOM 436 N CYS A 32 1.335 -4.560 -2.288 1.00 0.00 N ATOM 437 CA CYS A 32 2.301 -4.049 -1.322 1.00 0.00 C ATOM 438 C CYS A 32 2.334 -4.921 -0.120 1.00 0.00 C ATOM 439 O CYS A 32 1.498 -5.805 0.036 1.00 0.00 O ATOM 440 CB CYS A 32 1.961 -2.614 -0.937 1.00 0.00 C ATOM 441 SG CYS A 32 1.534 -1.540 -2.341 1.00 0.00 S ATOM 0 H CYS A 32 0.422 -4.106 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 32 3.290 -4.054 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.125 -2.627 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.811 -2.181 -0.410 1.00 0.00 H new ATOM 446 N LYS A 33 3.307 -4.656 0.695 1.00 0.00 N ATOM 447 CA LYS A 33 3.469 -5.403 1.934 1.00 0.00 C ATOM 448 C LYS A 33 3.180 -4.512 3.140 1.00 0.00 C ATOM 449 O LYS A 33 3.893 -3.533 3.385 1.00 0.00 O ATOM 450 CB LYS A 33 4.877 -5.975 2.029 1.00 0.00 C ATOM 451 CG LYS A 33 5.085 -6.907 3.207 1.00 0.00 C ATOM 452 CD LYS A 33 6.407 -6.641 3.904 1.00 0.00 C ATOM 453 CE LYS A 33 6.432 -5.265 4.541 1.00 0.00 C ATOM 454 NZ LYS A 33 6.049 -5.314 5.979 1.00 0.00 N ATOM 0 H LYS A 33 4.008 -3.932 0.538 1.00 0.00 H new ATOM 0 HA LYS A 33 2.756 -6.227 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.102 -6.513 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.589 -5.152 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.267 -6.784 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.056 -7.941 2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.576 -7.400 4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.222 -6.725 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.430 -4.838 4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.750 -4.604 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.271 -4.403 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.029 -5.501 6.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.579 -6.072 6.454 1.00 0.00 H new ATOM 468 N ILE A 34 2.139 -4.855 3.890 1.00 0.00 N ATOM 469 CA ILE A 34 1.752 -4.091 5.068 1.00 0.00 C ATOM 470 C ILE A 34 2.753 -4.275 6.202 1.00 0.00 C ATOM 471 O ILE A 34 2.939 -5.391 6.701 1.00 0.00 O ATOM 472 CB ILE A 34 0.358 -4.491 5.564 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.559 -4.506 4.402 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.040 -3.542 6.652 1.00 0.00 C ATOM 475 CD1 ILE A 34 -0.638 -3.190 3.660 1.00 0.00 C ATOM 0 H ILE A 34 1.545 -5.662 3.701 1.00 0.00 H new ATOM 0 HA ILE A 34 1.737 -3.043 4.769 1.00 0.00 H new ATOM 0 HB ILE A 34 0.331 -5.491 5.996 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.237 -5.283 3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.557 -4.778 4.744 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.031 -3.807 7.022 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.680 -3.602 7.468 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.059 -2.525 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.330 -3.285 2.823 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.991 -2.412 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.350 -2.924 3.285 1.00 0.00 H new ATOM 487 N ILE A 35 3.400 -3.189 6.605 1.00 0.00 N ATOM 488 CA ILE A 35 4.381 -3.229 7.678 1.00 0.00 C ATOM 489 C ILE A 35 3.742 -2.863 9.020 1.00 0.00 C ATOM 490 O ILE A 35 2.896 -1.974 9.087 1.00 0.00 O ATOM 491 CB ILE A 35 5.563 -2.290 7.404 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.655 -2.457 8.474 1.00 0.00 C ATOM 493 CG2 ILE A 35 5.093 -0.867 7.346 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.913 -3.112 7.950 1.00 0.00 C ATOM 0 H ILE A 35 3.260 -2.263 6.200 1.00 0.00 H new ATOM 0 HA ILE A 35 4.755 -4.252 7.724 1.00 0.00 H new ATOM 0 HB ILE A 35 5.995 -2.554 6.439 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.907 -1.478 8.882 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.259 -3.053 9.297 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.942 -0.211 7.151 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.359 -0.758 6.547 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.636 -0.596 8.298 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.641 -3.199 8.757 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.674 -4.105 7.568 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.332 -2.505 7.147 1.00 0.00 H new ATOM 506 N SER A 36 4.165 -3.547 10.080 1.00 0.00 N ATOM 507 CA SER A 36 3.636 -3.287 11.417 1.00 0.00 C ATOM 508 C SER A 36 4.557 -2.359 12.196 1.00 0.00 C ATOM 509 O SER A 36 4.690 -2.469 13.412 1.00 0.00 O ATOM 510 CB SER A 36 3.452 -4.604 12.174 1.00 0.00 C ATOM 511 OG SER A 36 3.181 -5.675 11.288 1.00 0.00 O ATOM 0 H SER A 36 4.870 -4.283 10.040 1.00 0.00 H new ATOM 0 HA SER A 36 2.668 -2.797 11.312 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.352 -4.824 12.749 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.634 -4.504 12.888 1.00 0.00 H new ATOM 0 HG SER A 36 3.070 -6.503 11.800 1.00 0.00 H new ATOM 517 N ALA A 37 5.193 -1.434 11.488 1.00 0.00 N ATOM 518 CA ALA A 37 6.099 -0.528 12.104 1.00 0.00 C ATOM 519 C ALA A 37 6.358 0.630 11.186 1.00 0.00 C ATOM 520 O ALA A 37 5.729 0.758 10.133 1.00 0.00 O ATOM 521 CB ALA A 37 7.409 -1.188 12.475 1.00 0.00 C ATOM 0 H ALA A 37 5.084 -1.307 10.482 1.00 0.00 H new ATOM 0 HA ALA A 37 5.636 -0.180 13.027 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.066 -0.455 12.942 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.221 -2.003 13.173 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.885 -1.582 11.577 1.00 0.00 H new ATOM 527 N SER A 38 7.277 1.498 11.596 1.00 0.00 N ATOM 528 CA SER A 38 7.608 2.680 10.810 1.00 0.00 C ATOM 529 C SER A 38 8.758 2.402 9.839 1.00 0.00 C ATOM 530 O SER A 38 9.368 3.329 9.313 1.00 0.00 O ATOM 531 CB SER A 38 7.983 3.834 11.737 1.00 0.00 C ATOM 532 OG SER A 38 6.845 4.349 12.404 1.00 0.00 O ATOM 0 H SER A 38 7.804 1.406 12.465 1.00 0.00 H new ATOM 0 HA SER A 38 6.729 2.950 10.225 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.713 3.492 12.470 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.459 4.627 11.160 1.00 0.00 H new ATOM 0 HG SER A 38 7.116 5.085 12.992 1.00 0.00 H new ATOM 538 N THR A 39 9.043 1.124 9.609 1.00 0.00 N ATOM 539 CA THR A 39 10.117 0.736 8.702 1.00 0.00 C ATOM 540 C THR A 39 9.598 -0.181 7.619 1.00 0.00 C ATOM 541 O THR A 39 8.405 -0.491 7.576 1.00 0.00 O ATOM 542 CB THR A 39 11.240 0.069 9.489 1.00 0.00 C ATOM 543 OG1 THR A 39 11.301 0.572 10.807 1.00 0.00 O ATOM 544 CG2 THR A 39 12.608 0.253 8.862 1.00 0.00 C ATOM 0 H THR A 39 8.547 0.342 10.037 1.00 0.00 H new ATOM 0 HA THR A 39 10.511 1.630 8.218 1.00 0.00 H new ATOM 0 HB THR A 39 10.997 -0.994 9.485 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.027 0.129 11.293 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.359 -0.247 9.474 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.610 -0.178 7.861 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.840 1.316 8.800 1.00 0.00 H new ATOM 552 N CYS A 40 10.489 -0.622 6.743 1.00 0.00 N ATOM 553 CA CYS A 40 10.124 -1.480 5.673 1.00 0.00 C ATOM 554 C CYS A 40 11.340 -2.236 5.155 1.00 0.00 C ATOM 555 O CYS A 40 12.428 -1.675 5.030 1.00 0.00 O ATOM 556 CB CYS A 40 9.460 -0.743 4.525 1.00 0.00 C ATOM 557 SG CYS A 40 7.912 -1.457 3.916 1.00 0.00 S ATOM 0 H CYS A 40 11.480 -0.384 6.771 1.00 0.00 H new ATOM 0 HA CYS A 40 9.394 -2.181 6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.265 0.282 4.841 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.165 -0.692 3.695 1.00 0.00 H new ATOM 562 N PRO A 41 11.175 -3.537 4.853 1.00 0.00 N ATOM 563 CA PRO A 41 12.278 -4.374 4.356 1.00 0.00 C ATOM 564 C PRO A 41 12.630 -4.055 2.907 1.00 0.00 C ATOM 565 O PRO A 41 12.247 -3.016 2.373 1.00 0.00 O ATOM 566 CB PRO A 41 11.707 -5.795 4.457 1.00 0.00 C ATOM 567 CG PRO A 41 10.234 -5.622 4.334 1.00 0.00 C ATOM 568 CD PRO A 41 9.914 -4.298 4.972 1.00 0.00 C ATOM 0 HA PRO A 41 13.198 -4.221 4.920 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.098 -6.435 3.666 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.973 -6.262 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.926 -5.635 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.703 -6.433 4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.093 -3.795 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.615 -4.417 6.013 1.00 0.00 H new ATOM 576 N SER A 42 13.386 -4.954 2.272 1.00 0.00 N ATOM 577 CA SER A 42 13.806 -4.785 0.906 1.00 0.00 C ATOM 578 C SER A 42 12.691 -5.156 -0.051 1.00 0.00 C ATOM 579 O SER A 42 12.938 -5.800 -1.015 1.00 0.00 O ATOM 580 CB SER A 42 15.034 -5.657 0.672 1.00 0.00 C ATOM 581 OG SER A 42 15.268 -6.518 1.767 1.00 0.00 O ATOM 0 H SER A 42 13.717 -5.817 2.704 1.00 0.00 H new ATOM 0 HA SER A 42 14.054 -3.740 0.722 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.897 -6.247 -0.234 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.907 -5.024 0.511 1.00 0.00 H new ATOM 0 HG SER A 42 16.060 -7.066 1.588 1.00 0.00 H new ATOM 587 N ASP A 43 11.467 -4.746 0.257 1.00 0.00 N ATOM 588 CA ASP A 43 10.319 -5.028 -0.538 1.00 0.00 C ATOM 589 C ASP A 43 9.784 -3.744 -1.136 1.00 0.00 C ATOM 590 O ASP A 43 8.582 -3.479 -1.094 1.00 0.00 O ATOM 591 CB ASP A 43 9.221 -5.717 0.231 1.00 0.00 C ATOM 592 CG ASP A 43 9.614 -7.115 0.647 1.00 0.00 C ATOM 593 OD1 ASP A 43 9.398 -8.060 -0.123 1.00 0.00 O ATOM 594 OD2 ASP A 43 10.131 -7.273 1.774 1.00 0.00 O ATOM 0 H ASP A 43 11.259 -4.196 1.091 1.00 0.00 H new ATOM 0 HA ASP A 43 10.640 -5.714 -1.322 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.975 -5.131 1.116 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.321 -5.761 -0.382 1.00 0.00 H new ATOM 599 N TYR A 44 10.686 -2.957 -1.702 1.00 0.00 N ATOM 600 CA TYR A 44 10.327 -1.689 -2.339 1.00 0.00 C ATOM 601 C TYR A 44 9.426 -0.855 -1.425 1.00 0.00 C ATOM 602 O TYR A 44 8.201 -0.972 -1.476 1.00 0.00 O ATOM 603 CB TYR A 44 9.626 -1.924 -3.685 1.00 0.00 C ATOM 604 CG TYR A 44 9.000 -3.294 -3.843 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.774 -4.402 -4.182 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.638 -3.475 -3.666 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.200 -5.651 -4.330 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.058 -4.723 -3.817 1.00 0.00 C ATOM 609 CZ TYR A 44 7.845 -5.804 -4.142 1.00 0.00 C ATOM 610 OH TYR A 44 7.269 -7.048 -4.288 1.00 0.00 O ATOM 0 H TYR A 44 11.682 -3.173 -1.736 1.00 0.00 H new ATOM 0 HA TYR A 44 11.252 -1.141 -2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.851 -1.169 -3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.350 -1.776 -4.487 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.837 -4.283 -4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.019 -2.629 -3.406 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.811 -6.502 -4.592 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.994 -4.847 -3.680 1.00 0.00 H new ATOM 0 HH TYR A 44 6.306 -6.984 -4.120 1.00 0.00 H new ATOM 620 N PRO A 45 10.020 -0.068 -0.583 1.00 0.00 N ATOM 621 CA PRO A 45 9.270 0.770 0.266 1.00 0.00 C ATOM 622 C PRO A 45 8.719 2.008 -0.336 1.00 0.00 C ATOM 623 O PRO A 45 8.967 3.131 0.073 1.00 0.00 O ATOM 624 CB PRO A 45 10.319 1.150 1.297 1.00 0.00 C ATOM 625 CG PRO A 45 11.605 1.168 0.537 1.00 0.00 C ATOM 626 CD PRO A 45 11.481 0.126 -0.450 1.00 0.00 C ATOM 0 HA PRO A 45 8.375 0.254 0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.106 2.123 1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.351 0.429 2.114 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.770 2.137 0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.454 0.986 1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.933 0.418 -1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.978 -0.789 -0.129 1.00 0.00 H new ATOM 634 N LYS A 46 7.952 1.809 -1.403 1.00 0.00 N ATOM 635 CA LYS A 46 7.362 2.920 -2.142 1.00 0.00 C ATOM 636 C LYS A 46 5.896 3.098 -1.767 1.00 0.00 C ATOM 637 O LYS A 46 5.130 3.632 -2.597 1.00 0.00 O ATOM 638 CB LYS A 46 7.493 2.686 -3.653 1.00 0.00 C ATOM 639 CG LYS A 46 8.060 3.886 -4.395 1.00 0.00 C ATOM 640 CD LYS A 46 9.235 3.493 -5.283 1.00 0.00 C ATOM 641 CE LYS A 46 10.377 2.919 -4.464 1.00 0.00 C ATOM 642 NZ LYS A 46 11.042 1.786 -5.171 1.00 0.00 N ATOM 643 OXT LYS A 46 5.516 2.710 -0.645 1.00 0.00 O ATOM 0 H LYS A 46 7.724 0.887 -1.776 1.00 0.00 H new ATOM 0 HA LYS A 46 7.901 3.830 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.135 1.822 -3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.513 2.442 -4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.279 4.340 -5.004 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.382 4.640 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.908 2.759 -6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.584 4.365 -5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.108 3.701 -4.260 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.999 2.576 -3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.817 1.417 -4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.349 1.030 -5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.424 2.120 -6.079 1.00 0.00 H new