USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 8 CYS SG : rot -119:sc= 1.03 USER MOD Set 1.2: A 15 TYR OH : rot 161:sc= -1.44! USER MOD Set 1.3: A 21 CYS SG : rot 42:sc= 0.758 USER MOD Set 2.1: A 16 CYS SG : rot 37:sc= -0.292 USER MOD Set 2.2: A 34 CYS SG : rot -159:sc= -0.608! USER MOD Set 2.3: A 43 CYS SG : rot -165:sc= 0.108! USER MOD Single : A 6 SER OG : rot 180:sc= -0.428 USER MOD Single : A 10 LYS NZ :NH3+ -132:sc= -0.0166 (180deg=-0.245) USER MOD Single : A 11 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.29) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.00339 X(o=-0.0034,f=-0.084) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.713 (180deg=-1.03) USER MOD Single : A 28 GLN : amide:sc= 0.186 K(o=0.19,f=-3.3!) USER MOD Single : A 29 THR OG1 : rot 82:sc= 0.638 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 44:sc= 0.133 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.053 12.308 -4.403 1.00 0.00 N ATOM 74 CA PHE A 5 -0.833 11.875 -3.285 1.00 0.00 C ATOM 75 C PHE A 5 -0.018 11.724 -1.997 1.00 0.00 C ATOM 76 O PHE A 5 0.851 12.522 -1.707 1.00 0.00 O ATOM 77 CB PHE A 5 -1.402 10.527 -3.730 1.00 0.00 C ATOM 78 CG PHE A 5 -2.057 10.679 -5.082 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.400 11.062 -5.169 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.322 10.435 -6.249 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.009 11.202 -6.421 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.931 10.575 -7.502 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.275 10.959 -7.588 1.00 0.00 C ATOM 0 HA PHE A 5 -1.623 12.597 -3.076 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.607 9.783 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.128 10.168 -3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.967 11.250 -4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.286 10.139 -6.182 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.046 11.498 -6.487 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.364 10.387 -8.402 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.745 11.068 -8.554 1.00 0.00 H new ATOM 93 N SER A 6 -0.289 10.710 -1.220 1.00 0.00 N ATOM 94 CA SER A 6 0.474 10.520 0.047 1.00 0.00 C ATOM 95 C SER A 6 0.624 9.028 0.358 1.00 0.00 C ATOM 96 O SER A 6 -0.317 8.265 0.262 1.00 0.00 O ATOM 97 CB SER A 6 -0.367 11.209 1.121 1.00 0.00 C ATOM 98 OG SER A 6 -0.964 12.376 0.572 1.00 0.00 O ATOM 0 H SER A 6 -1.004 10.007 -1.407 1.00 0.00 H new ATOM 0 HA SER A 6 1.481 10.934 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.137 10.530 1.487 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.257 11.473 1.975 1.00 0.00 H new ATOM 0 HG SER A 6 -1.506 12.820 1.258 1.00 0.00 H new ATOM 104 N ARG A 7 1.802 8.609 0.734 1.00 0.00 N ATOM 105 CA ARG A 7 2.016 7.168 1.055 1.00 0.00 C ATOM 106 C ARG A 7 1.768 6.919 2.545 1.00 0.00 C ATOM 107 O ARG A 7 2.338 7.573 3.396 1.00 0.00 O ATOM 108 CB ARG A 7 3.478 6.896 0.700 1.00 0.00 C ATOM 109 CG ARG A 7 3.774 5.402 0.860 1.00 0.00 C ATOM 110 CD ARG A 7 4.688 5.188 2.068 1.00 0.00 C ATOM 111 NE ARG A 7 6.072 5.229 1.517 1.00 0.00 N ATOM 112 CZ ARG A 7 7.086 4.908 2.273 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.078 5.218 3.541 1.00 0.00 N ATOM 114 NH2 ARG A 7 8.107 4.276 1.762 1.00 0.00 N ATOM 0 H ARG A 7 2.626 9.202 0.833 1.00 0.00 H new ATOM 0 HA ARG A 7 1.337 6.515 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.679 7.210 -0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.135 7.479 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.844 4.849 0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.250 5.016 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.539 5.965 2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.484 4.233 2.553 1.00 0.00 H new ATOM 0 HE ARG A 7 6.227 5.508 0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.279 5.711 3.940 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.870 4.967 4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.113 4.033 0.771 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.899 4.025 2.353 1.00 0.00 H new ATOM 128 N CYS A 8 0.923 5.979 2.867 1.00 0.00 N ATOM 129 CA CYS A 8 0.640 5.690 4.302 1.00 0.00 C ATOM 130 C CYS A 8 1.913 5.213 5.007 1.00 0.00 C ATOM 131 O CYS A 8 2.630 4.377 4.494 1.00 0.00 O ATOM 132 CB CYS A 8 -0.410 4.580 4.282 1.00 0.00 C ATOM 133 SG CYS A 8 -1.781 5.024 5.378 1.00 0.00 S ATOM 0 H CYS A 8 0.416 5.398 2.199 1.00 0.00 H new ATOM 0 HA CYS A 8 0.291 6.571 4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.776 4.430 3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.035 3.638 4.603 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.888 4.136 6.321 1.00 0.00 H new ATOM 138 N PRO A 9 2.152 5.767 6.165 1.00 0.00 N ATOM 139 CA PRO A 9 3.352 5.396 6.955 1.00 0.00 C ATOM 140 C PRO A 9 3.184 3.998 7.558 1.00 0.00 C ATOM 141 O PRO A 9 2.097 3.457 7.603 1.00 0.00 O ATOM 142 CB PRO A 9 3.402 6.457 8.050 1.00 0.00 C ATOM 143 CG PRO A 9 1.992 6.936 8.191 1.00 0.00 C ATOM 144 CD PRO A 9 1.334 6.779 6.844 1.00 0.00 C ATOM 0 HA PRO A 9 4.264 5.362 6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.773 6.040 8.987 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.071 7.274 7.778 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.463 6.358 8.948 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.969 7.977 8.512 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.298 6.455 6.941 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.324 7.719 6.293 1.00 0.00 H new ATOM 152 N LYS A 10 4.253 3.410 8.021 1.00 0.00 N ATOM 153 CA LYS A 10 4.153 2.048 8.620 1.00 0.00 C ATOM 154 C LYS A 10 3.333 2.096 9.913 1.00 0.00 C ATOM 155 O LYS A 10 2.723 1.123 10.309 1.00 0.00 O ATOM 156 CB LYS A 10 5.597 1.640 8.916 1.00 0.00 C ATOM 157 CG LYS A 10 5.606 0.446 9.874 1.00 0.00 C ATOM 158 CD LYS A 10 6.858 -0.398 9.627 1.00 0.00 C ATOM 159 CE LYS A 10 6.588 -1.848 10.033 1.00 0.00 C ATOM 160 NZ LYS A 10 5.815 -2.426 8.898 1.00 0.00 N ATOM 0 H LYS A 10 5.190 3.813 8.011 1.00 0.00 H new ATOM 0 HA LYS A 10 3.656 1.340 7.956 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.109 1.380 7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.139 2.477 9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.588 0.795 10.907 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.712 -0.159 9.726 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.139 -0.351 8.575 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.696 0.000 10.199 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.518 -2.393 10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.022 -1.899 10.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.984 -2.931 9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.504 -1.662 8.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.417 -3.089 8.370 1.00 0.00 H new ATOM 174 N GLN A 11 3.314 3.223 10.573 1.00 0.00 N ATOM 175 CA GLN A 11 2.534 3.331 11.838 1.00 0.00 C ATOM 176 C GLN A 11 1.037 3.184 11.555 1.00 0.00 C ATOM 177 O GLN A 11 0.231 3.084 12.458 1.00 0.00 O ATOM 178 CB GLN A 11 2.843 4.729 12.376 1.00 0.00 C ATOM 179 CG GLN A 11 4.330 4.827 12.721 1.00 0.00 C ATOM 180 CD GLN A 11 5.022 5.774 11.739 1.00 0.00 C ATOM 181 OE1 GLN A 11 6.034 5.434 11.160 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.516 6.958 11.528 1.00 0.00 N ATOM 0 H GLN A 11 3.804 4.072 10.291 1.00 0.00 H new ATOM 0 HA GLN A 11 2.798 2.551 12.552 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.581 5.482 11.633 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.240 4.931 13.261 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.454 5.190 13.741 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.790 3.840 12.676 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.666 7.243 12.014 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.970 7.598 10.877 1.00 0.00 H new ATOM 191 N TYR A 12 0.658 3.169 10.306 1.00 0.00 N ATOM 192 CA TYR A 12 -0.788 3.029 9.968 1.00 0.00 C ATOM 193 C TYR A 12 -0.986 1.909 8.943 1.00 0.00 C ATOM 194 O TYR A 12 -2.067 1.715 8.423 1.00 0.00 O ATOM 195 CB TYR A 12 -1.189 4.379 9.375 1.00 0.00 C ATOM 196 CG TYR A 12 -1.985 5.159 10.394 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.165 4.621 10.922 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.543 6.420 10.811 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.902 5.345 11.867 1.00 0.00 C ATOM 200 CE2 TYR A 12 -2.279 7.143 11.755 1.00 0.00 C ATOM 201 CZ TYR A 12 -3.459 6.606 12.284 1.00 0.00 C ATOM 202 OH TYR A 12 -4.186 7.319 13.216 1.00 0.00 O ATOM 0 H TYR A 12 1.286 3.247 9.506 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.393 2.772 10.838 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.300 4.940 9.085 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.781 4.230 8.472 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.506 3.648 10.601 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.633 6.835 10.403 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.812 4.931 12.274 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.937 8.116 12.076 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.740 8.173 13.396 1.00 0.00 H new ATOM 212 N LYS A 13 0.049 1.172 8.648 1.00 0.00 N ATOM 213 CA LYS A 13 -0.083 0.066 7.657 1.00 0.00 C ATOM 214 C LYS A 13 -0.476 -1.234 8.365 1.00 0.00 C ATOM 215 O LYS A 13 0.080 -2.284 8.111 1.00 0.00 O ATOM 216 CB LYS A 13 1.303 -0.067 7.025 1.00 0.00 C ATOM 217 CG LYS A 13 1.432 0.917 5.861 1.00 0.00 C ATOM 218 CD LYS A 13 2.803 0.751 5.202 1.00 0.00 C ATOM 219 CE LYS A 13 2.687 1.027 3.701 1.00 0.00 C ATOM 220 NZ LYS A 13 4.083 1.279 3.248 1.00 0.00 N ATOM 0 H LYS A 13 0.980 1.287 9.049 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.853 0.268 6.913 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.074 0.132 7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.456 -1.087 6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.642 0.739 5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.310 1.939 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.520 1.436 5.654 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.178 -0.259 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.249 0.178 3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.047 1.888 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.086 1.476 2.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.472 2.096 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.667 0.440 3.440 1.00 0.00 H new ATOM 234 N HIS A 14 -1.438 -1.176 9.243 1.00 0.00 N ATOM 235 CA HIS A 14 -1.855 -2.414 9.960 1.00 0.00 C ATOM 236 C HIS A 14 -2.894 -3.162 9.126 1.00 0.00 C ATOM 237 O HIS A 14 -3.203 -4.308 9.382 1.00 0.00 O ATOM 238 CB HIS A 14 -2.464 -1.929 11.275 1.00 0.00 C ATOM 239 CG HIS A 14 -1.404 -1.917 12.342 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.094 -1.551 12.078 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.444 -2.225 13.679 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.595 -1.648 13.230 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.181 -2.055 14.238 1.00 0.00 N ATOM 0 H HIS A 14 -1.951 -0.331 9.494 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.025 -3.099 10.133 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.880 -0.929 11.149 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.286 -2.581 11.570 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.323 -2.550 14.216 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.647 -1.424 13.327 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.093 -2.208 15.208 1.00 0.00 H new ATOM 251 N TYR A 15 -3.408 -2.529 8.111 1.00 0.00 N ATOM 252 CA TYR A 15 -4.399 -3.214 7.238 1.00 0.00 C ATOM 253 C TYR A 15 -3.662 -3.916 6.095 1.00 0.00 C ATOM 254 O TYR A 15 -4.267 -4.533 5.240 1.00 0.00 O ATOM 255 CB TYR A 15 -5.312 -2.108 6.698 1.00 0.00 C ATOM 256 CG TYR A 15 -4.478 -0.977 6.147 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.668 -1.183 5.024 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.516 0.281 6.761 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.896 -0.130 4.515 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.744 1.332 6.253 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.935 1.127 5.130 1.00 0.00 C ATOM 262 OH TYR A 15 -2.174 2.164 4.631 1.00 0.00 O ATOM 0 H TYR A 15 -3.186 -1.569 7.848 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.975 -3.969 7.773 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.960 -2.508 5.918 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.961 -1.739 7.493 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.638 -2.153 4.550 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.141 0.440 7.627 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.271 -0.288 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.773 2.302 6.728 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.527 3.017 4.960 1.00 0.00 H new ATOM 272 N CYS A 16 -2.354 -3.829 6.072 1.00 0.00 N ATOM 273 CA CYS A 16 -1.584 -4.494 4.982 1.00 0.00 C ATOM 274 C CYS A 16 -0.129 -4.699 5.411 1.00 0.00 C ATOM 275 O CYS A 16 0.560 -3.764 5.769 1.00 0.00 O ATOM 276 CB CYS A 16 -1.663 -3.531 3.798 1.00 0.00 C ATOM 277 SG CYS A 16 -3.130 -3.911 2.810 1.00 0.00 S ATOM 0 H CYS A 16 -1.791 -3.328 6.759 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.983 -5.478 4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.708 -2.502 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.766 -3.617 3.185 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.102 -4.267 3.596 1.00 0.00 H new ATOM 282 N ILE A 17 0.344 -5.915 5.379 1.00 0.00 N ATOM 283 CA ILE A 17 1.754 -6.173 5.787 1.00 0.00 C ATOM 284 C ILE A 17 2.720 -5.716 4.689 1.00 0.00 C ATOM 285 O ILE A 17 3.356 -4.687 4.800 1.00 0.00 O ATOM 286 CB ILE A 17 1.837 -7.687 5.986 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.022 -8.079 7.220 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.296 -8.100 6.190 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.085 -9.595 7.414 1.00 0.00 C ATOM 0 H ILE A 17 -0.183 -6.739 5.089 1.00 0.00 H new ATOM 0 HA ILE A 17 2.028 -5.628 6.690 1.00 0.00 H new ATOM 0 HB ILE A 17 1.438 -8.191 5.106 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.413 -7.572 8.103 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.013 -7.760 7.101 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.352 -9.179 6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.880 -7.818 5.314 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.697 -7.597 7.070 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.504 -9.874 8.293 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.674 -10.092 6.535 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.122 -9.901 7.552 1.00 0.00 H new ATOM 301 N LYS A 18 2.844 -6.476 3.632 1.00 0.00 N ATOM 302 CA LYS A 18 3.779 -6.079 2.538 1.00 0.00 C ATOM 303 C LYS A 18 3.019 -5.399 1.391 1.00 0.00 C ATOM 304 O LYS A 18 2.962 -5.901 0.284 1.00 0.00 O ATOM 305 CB LYS A 18 4.414 -7.389 2.065 1.00 0.00 C ATOM 306 CG LYS A 18 3.355 -8.265 1.392 1.00 0.00 C ATOM 307 CD LYS A 18 3.787 -9.731 1.462 1.00 0.00 C ATOM 308 CE LYS A 18 4.927 -9.975 0.471 1.00 0.00 C ATOM 309 NZ LYS A 18 6.168 -9.936 1.293 1.00 0.00 N ATOM 0 H LYS A 18 2.341 -7.350 3.479 1.00 0.00 H new ATOM 0 HA LYS A 18 4.525 -5.362 2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.224 -7.180 1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.852 -7.918 2.911 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.392 -8.134 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.224 -7.962 0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.111 -9.978 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.944 -10.381 1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.815 -10.937 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.944 -9.211 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.946 -10.386 0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.416 -8.948 1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.010 -10.447 2.185 1.00 0.00 H new ATOM 323 N GLY A 19 2.443 -4.255 1.645 1.00 0.00 N ATOM 324 CA GLY A 19 1.696 -3.546 0.568 1.00 0.00 C ATOM 325 C GLY A 19 1.704 -2.040 0.841 1.00 0.00 C ATOM 326 O GLY A 19 1.719 -1.603 1.974 1.00 0.00 O ATOM 0 H GLY A 19 2.457 -3.782 2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.152 -3.752 -0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.670 -3.912 0.522 1.00 0.00 H new ATOM 330 N ARG A 20 1.694 -1.242 -0.194 1.00 0.00 N ATOM 331 CA ARG A 20 1.698 0.236 0.001 1.00 0.00 C ATOM 332 C ARG A 20 0.290 0.798 -0.209 1.00 0.00 C ATOM 333 O ARG A 20 -0.378 0.474 -1.169 1.00 0.00 O ATOM 334 CB ARG A 20 2.651 0.773 -1.067 1.00 0.00 C ATOM 335 CG ARG A 20 4.095 0.468 -0.663 1.00 0.00 C ATOM 336 CD ARG A 20 4.934 1.744 -0.767 1.00 0.00 C ATOM 337 NE ARG A 20 5.822 1.523 -1.940 1.00 0.00 N ATOM 338 CZ ARG A 20 7.004 0.996 -1.775 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.859 1.555 -0.962 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.332 -0.090 -2.419 1.00 0.00 N ATOM 0 H ARG A 20 1.683 -1.551 -1.166 1.00 0.00 H new ATOM 0 HA ARG A 20 2.009 0.520 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.428 0.316 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.514 1.848 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.125 0.082 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.509 -0.306 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.303 2.621 -0.909 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.513 1.911 0.141 1.00 0.00 H new ATOM 0 HE ARG A 20 5.506 1.784 -2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.603 2.403 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.783 1.144 -0.832 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.664 -0.529 -3.053 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.257 -0.501 -2.289 1.00 0.00 H new ATOM 354 N CYS A 21 -0.167 1.633 0.681 1.00 0.00 N ATOM 355 CA CYS A 21 -1.535 2.207 0.528 1.00 0.00 C ATOM 356 C CYS A 21 -1.454 3.683 0.127 1.00 0.00 C ATOM 357 O CYS A 21 -0.805 4.480 0.776 1.00 0.00 O ATOM 358 CB CYS A 21 -2.180 2.059 1.906 1.00 0.00 C ATOM 359 SG CYS A 21 -3.698 3.043 1.976 1.00 0.00 S ATOM 0 H CYS A 21 0.345 1.943 1.507 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.109 1.702 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.405 1.011 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.486 2.387 2.680 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.350 2.915 0.859 1.00 0.00 H new ATOM 364 N ARG A 22 -2.114 4.053 -0.935 1.00 0.00 N ATOM 365 CA ARG A 22 -2.085 5.477 -1.378 1.00 0.00 C ATOM 366 C ARG A 22 -3.319 6.211 -0.849 1.00 0.00 C ATOM 367 O ARG A 22 -4.421 6.007 -1.318 1.00 0.00 O ATOM 368 CB ARG A 22 -2.106 5.421 -2.906 1.00 0.00 C ATOM 369 CG ARG A 22 -0.719 5.035 -3.423 1.00 0.00 C ATOM 370 CD ARG A 22 -0.596 3.510 -3.466 1.00 0.00 C ATOM 371 NE ARG A 22 -0.009 3.210 -4.801 1.00 0.00 N ATOM 372 CZ ARG A 22 1.108 3.780 -5.166 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.841 4.403 -4.283 1.00 0.00 N ATOM 374 NH2 ARG A 22 1.491 3.726 -6.412 1.00 0.00 N ATOM 0 H ARG A 22 -2.674 3.430 -1.517 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.210 6.010 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.846 4.695 -3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.400 6.389 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.561 5.451 -4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.052 5.454 -2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.042 3.142 -2.662 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.568 3.032 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.479 2.559 -5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.541 4.444 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.713 4.848 -4.567 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.918 3.239 -7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.363 4.171 -6.697 1.00 0.00 H new ATOM 388 N PHE A 23 -3.145 7.057 0.128 1.00 0.00 N ATOM 389 CA PHE A 23 -4.314 7.795 0.690 1.00 0.00 C ATOM 390 C PHE A 23 -4.460 9.163 0.019 1.00 0.00 C ATOM 391 O PHE A 23 -3.612 10.022 0.149 1.00 0.00 O ATOM 392 CB PHE A 23 -3.996 7.961 2.176 1.00 0.00 C ATOM 393 CG PHE A 23 -5.282 8.083 2.956 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.191 9.103 2.652 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.566 7.176 3.983 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.384 9.217 3.376 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.759 7.289 4.707 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.668 8.309 4.403 1.00 0.00 C ATOM 0 H PHE A 23 -2.247 7.270 0.562 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.251 7.264 0.526 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.421 7.107 2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.380 8.847 2.330 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.972 9.802 1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.865 6.389 4.217 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.085 10.005 3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.978 6.589 5.500 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.589 8.396 4.961 1.00 0.00 H new ATOM 408 N VAL A 24 -5.534 9.374 -0.694 1.00 0.00 N ATOM 409 CA VAL A 24 -5.735 10.691 -1.365 1.00 0.00 C ATOM 410 C VAL A 24 -6.521 11.631 -0.446 1.00 0.00 C ATOM 411 O VAL A 24 -7.631 11.334 -0.044 1.00 0.00 O ATOM 412 CB VAL A 24 -6.537 10.380 -2.627 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.598 11.627 -3.511 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.860 9.243 -3.394 1.00 0.00 C ATOM 0 H VAL A 24 -6.279 8.693 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.792 11.185 -1.598 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.548 10.080 -2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.170 11.407 -4.412 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.080 12.437 -2.964 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.587 11.927 -3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.432 9.021 -4.295 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.849 9.542 -3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.816 8.355 -2.764 1.00 0.00 H new ATOM 424 N VAL A 25 -5.948 12.759 -0.110 1.00 0.00 N ATOM 425 CA VAL A 25 -6.650 13.724 0.786 1.00 0.00 C ATOM 426 C VAL A 25 -7.680 14.538 -0.002 1.00 0.00 C ATOM 427 O VAL A 25 -8.868 14.436 0.233 1.00 0.00 O ATOM 428 CB VAL A 25 -5.548 14.636 1.326 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.097 15.467 2.487 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.376 13.784 1.819 1.00 0.00 C ATOM 0 H VAL A 25 -5.021 13.053 -0.419 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.194 13.219 1.585 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.206 15.301 0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.312 16.117 2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.932 16.074 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.439 14.802 3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.590 14.434 2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.718 13.119 2.612 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.984 13.191 0.992 1.00 0.00 H new ATOM 440 N ALA A 26 -7.235 15.346 -0.932 1.00 0.00 N ATOM 441 CA ALA A 26 -8.196 16.163 -1.734 1.00 0.00 C ATOM 442 C ALA A 26 -9.418 15.316 -2.086 1.00 0.00 C ATOM 443 O ALA A 26 -10.541 15.779 -2.070 1.00 0.00 O ATOM 444 CB ALA A 26 -7.430 16.555 -2.999 1.00 0.00 C ATOM 0 H ALA A 26 -6.251 15.475 -1.170 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.553 17.040 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.072 17.159 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.546 17.131 -2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.126 15.655 -3.534 1.00 0.00 H new ATOM 450 N GLU A 27 -9.200 14.067 -2.383 1.00 0.00 N ATOM 451 CA GLU A 27 -10.332 13.161 -2.715 1.00 0.00 C ATOM 452 C GLU A 27 -10.289 11.949 -1.786 1.00 0.00 C ATOM 453 O GLU A 27 -9.629 10.969 -2.068 1.00 0.00 O ATOM 454 CB GLU A 27 -10.096 12.738 -4.166 1.00 0.00 C ATOM 455 CG GLU A 27 -11.282 13.176 -5.026 1.00 0.00 C ATOM 456 CD GLU A 27 -11.205 14.682 -5.274 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.592 15.365 -4.470 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.759 15.129 -6.265 1.00 0.00 O ATOM 0 H GLU A 27 -8.278 13.631 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.305 13.636 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.176 13.186 -4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.971 11.657 -4.225 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.274 12.640 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.218 12.927 -4.527 1.00 0.00 H new ATOM 465 N GLN A 28 -10.970 12.022 -0.670 1.00 0.00 N ATOM 466 CA GLN A 28 -10.964 10.888 0.303 1.00 0.00 C ATOM 467 C GLN A 28 -10.932 9.542 -0.426 1.00 0.00 C ATOM 468 O GLN A 28 -11.957 8.984 -0.764 1.00 0.00 O ATOM 469 CB GLN A 28 -12.265 11.037 1.092 1.00 0.00 C ATOM 470 CG GLN A 28 -13.435 11.208 0.122 1.00 0.00 C ATOM 471 CD GLN A 28 -14.071 12.584 0.326 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.381 13.583 0.377 1.00 0.00 O ATOM 473 NE2 GLN A 28 -15.366 12.681 0.447 1.00 0.00 N ATOM 0 H GLN A 28 -11.534 12.825 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.085 10.912 0.947 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.424 10.160 1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.202 11.898 1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.087 11.105 -0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.175 10.425 0.287 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.946 11.843 0.404 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.798 13.595 0.584 1.00 0.00 H new ATOM 482 N THR A 29 -9.762 9.018 -0.670 1.00 0.00 N ATOM 483 CA THR A 29 -9.670 7.707 -1.379 1.00 0.00 C ATOM 484 C THR A 29 -8.472 6.905 -0.867 1.00 0.00 C ATOM 485 O THR A 29 -7.411 6.927 -1.459 1.00 0.00 O ATOM 486 CB THR A 29 -9.487 8.063 -2.855 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.659 8.708 -3.334 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.240 6.787 -3.661 1.00 0.00 C ATOM 0 H THR A 29 -8.869 9.437 -0.411 1.00 0.00 H new ATOM 0 HA THR A 29 -10.554 7.091 -1.215 1.00 0.00 H new ATOM 0 HB THR A 29 -8.633 8.732 -2.965 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.633 9.657 -3.091 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.110 7.041 -4.713 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.341 6.292 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.093 6.117 -3.552 1.00 0.00 H new ATOM 496 N PRO A 30 -8.689 6.221 0.222 1.00 0.00 N ATOM 497 CA PRO A 30 -7.620 5.394 0.827 1.00 0.00 C ATOM 498 C PRO A 30 -7.473 4.071 0.068 1.00 0.00 C ATOM 499 O PRO A 30 -8.087 3.079 0.406 1.00 0.00 O ATOM 500 CB PRO A 30 -8.123 5.147 2.247 1.00 0.00 C ATOM 501 CG PRO A 30 -9.613 5.279 2.169 1.00 0.00 C ATOM 502 CD PRO A 30 -9.938 6.159 0.986 1.00 0.00 C ATOM 0 HA PRO A 30 -6.641 5.872 0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.834 4.157 2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.700 5.870 2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.078 4.300 2.055 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.006 5.714 3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.748 5.739 0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.258 7.151 1.305 1.00 0.00 H new ATOM 510 N SER A 31 -6.661 4.048 -0.955 1.00 0.00 N ATOM 511 CA SER A 31 -6.475 2.786 -1.730 1.00 0.00 C ATOM 512 C SER A 31 -5.333 1.967 -1.126 1.00 0.00 C ATOM 513 O SER A 31 -4.365 2.508 -0.629 1.00 0.00 O ATOM 514 CB SER A 31 -6.122 3.239 -3.146 1.00 0.00 C ATOM 515 OG SER A 31 -6.604 2.279 -4.078 1.00 0.00 O ATOM 0 H SER A 31 -6.120 4.846 -1.287 1.00 0.00 H new ATOM 0 HA SER A 31 -7.363 2.154 -1.717 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.564 4.215 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.042 3.351 -3.246 1.00 0.00 H new ATOM 0 HG SER A 31 -6.381 2.566 -4.988 1.00 0.00 H new ATOM 521 N CYS A 32 -5.438 0.665 -1.155 1.00 0.00 N ATOM 522 CA CYS A 32 -4.354 -0.176 -0.568 1.00 0.00 C ATOM 523 C CYS A 32 -3.877 -1.233 -1.569 1.00 0.00 C ATOM 524 O CYS A 32 -4.542 -2.221 -1.811 1.00 0.00 O ATOM 525 CB CYS A 32 -4.993 -0.846 0.649 1.00 0.00 C ATOM 526 SG CYS A 32 -6.549 -1.631 0.160 1.00 0.00 S ATOM 0 H CYS A 32 -6.222 0.150 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.479 0.417 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.314 -1.590 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.176 -0.108 1.430 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.381 -2.267 -0.961 1.00 0.00 H new ATOM 531 N VAL A 33 -2.719 -1.037 -2.141 1.00 0.00 N ATOM 532 CA VAL A 33 -2.184 -2.035 -3.111 1.00 0.00 C ATOM 533 C VAL A 33 -1.035 -2.813 -2.462 1.00 0.00 C ATOM 534 O VAL A 33 -0.354 -2.313 -1.588 1.00 0.00 O ATOM 535 CB VAL A 33 -1.676 -1.210 -4.294 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.025 -2.138 -5.321 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.851 -0.475 -4.945 1.00 0.00 C ATOM 0 H VAL A 33 -2.120 -0.228 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.934 -2.762 -3.423 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.942 -0.485 -3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.663 -1.550 -6.164 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.189 -2.663 -4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.759 -2.863 -5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.490 0.113 -5.788 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.584 -1.201 -5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.316 0.186 -4.214 1.00 0.00 H new ATOM 547 N CYS A 34 -0.814 -4.031 -2.871 1.00 0.00 N ATOM 548 CA CYS A 34 0.288 -4.829 -2.262 1.00 0.00 C ATOM 549 C CYS A 34 1.315 -5.229 -3.325 1.00 0.00 C ATOM 550 O CYS A 34 1.068 -5.124 -4.510 1.00 0.00 O ATOM 551 CB CYS A 34 -0.396 -6.066 -1.683 1.00 0.00 C ATOM 552 SG CYS A 34 -1.087 -5.665 -0.059 1.00 0.00 S ATOM 0 H CYS A 34 -1.347 -4.508 -3.598 1.00 0.00 H new ATOM 0 HA CYS A 34 0.830 -4.266 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.186 -6.406 -2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.320 -6.883 -1.594 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.271 -6.760 0.617 1.00 0.00 H new ATOM 557 N ASP A 35 2.467 -5.686 -2.909 1.00 0.00 N ATOM 558 CA ASP A 35 3.506 -6.092 -3.899 1.00 0.00 C ATOM 559 C ASP A 35 2.921 -7.090 -4.903 1.00 0.00 C ATOM 560 O ASP A 35 2.508 -8.175 -4.546 1.00 0.00 O ATOM 561 CB ASP A 35 4.610 -6.749 -3.069 1.00 0.00 C ATOM 562 CG ASP A 35 5.868 -5.878 -3.106 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.736 -4.692 -3.362 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.941 -6.411 -2.877 1.00 0.00 O ATOM 0 H ASP A 35 2.732 -5.795 -1.930 1.00 0.00 H new ATOM 0 HA ASP A 35 3.879 -5.246 -4.476 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.276 -6.880 -2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.831 -7.742 -3.461 1.00 0.00 H new ATOM 569 N GLU A 36 2.883 -6.731 -6.158 1.00 0.00 N ATOM 570 CA GLU A 36 2.323 -7.658 -7.184 1.00 0.00 C ATOM 571 C GLU A 36 2.814 -9.086 -6.931 1.00 0.00 C ATOM 572 O GLU A 36 2.091 -10.044 -7.119 1.00 0.00 O ATOM 573 CB GLU A 36 2.857 -7.138 -8.519 1.00 0.00 C ATOM 574 CG GLU A 36 1.696 -6.967 -9.502 1.00 0.00 C ATOM 575 CD GLU A 36 1.192 -5.524 -9.451 1.00 0.00 C ATOM 576 OE1 GLU A 36 1.433 -4.868 -8.451 1.00 0.00 O ATOM 577 OE2 GLU A 36 0.573 -5.099 -10.412 1.00 0.00 O ATOM 0 H GLU A 36 3.215 -5.836 -6.517 1.00 0.00 H new ATOM 0 HA GLU A 36 1.234 -7.688 -7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.367 -6.186 -8.373 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.591 -7.834 -8.925 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.022 -7.214 -10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.888 -7.654 -9.250 1.00 0.00 H new ATOM 584 N GLY A 37 4.041 -9.236 -6.510 1.00 0.00 N ATOM 585 CA GLY A 37 4.579 -10.601 -6.249 1.00 0.00 C ATOM 586 C GLY A 37 4.315 -10.993 -4.794 1.00 0.00 C ATOM 587 O GLY A 37 5.187 -11.488 -4.109 1.00 0.00 O ATOM 0 H GLY A 37 4.694 -8.472 -6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.110 -11.321 -6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.649 -10.625 -6.453 1.00 0.00 H new ATOM 591 N TYR A 38 3.121 -10.778 -4.315 1.00 0.00 N ATOM 592 CA TYR A 38 2.812 -11.146 -2.901 1.00 0.00 C ATOM 593 C TYR A 38 1.600 -12.086 -2.846 1.00 0.00 C ATOM 594 O TYR A 38 0.875 -12.238 -3.809 1.00 0.00 O ATOM 595 CB TYR A 38 2.531 -9.809 -2.191 1.00 0.00 C ATOM 596 CG TYR A 38 1.048 -9.496 -2.188 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.320 -9.518 -3.384 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.405 -9.184 -0.985 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.049 -9.229 -3.376 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.965 -8.893 -0.978 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.692 -8.916 -2.173 1.00 0.00 C ATOM 602 OH TYR A 38 -3.041 -8.631 -2.166 1.00 0.00 O ATOM 0 H TYR A 38 2.348 -10.365 -4.837 1.00 0.00 H new ATOM 0 HA TYR A 38 3.630 -11.683 -2.420 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.899 -9.853 -1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.074 -9.007 -2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.815 -9.758 -4.313 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.965 -9.168 -0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.610 -9.247 -4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.460 -8.651 -0.049 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.329 -8.436 -1.250 1.00 0.00 H new ATOM 612 N ILE A 39 1.382 -12.719 -1.725 1.00 0.00 N ATOM 613 CA ILE A 39 0.222 -13.649 -1.605 1.00 0.00 C ATOM 614 C ILE A 39 -0.291 -13.673 -0.161 1.00 0.00 C ATOM 615 O ILE A 39 0.454 -13.462 0.778 1.00 0.00 O ATOM 616 CB ILE A 39 0.773 -15.021 -2.000 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.567 -14.897 -3.303 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.385 -16.001 -2.200 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.048 -16.281 -3.743 1.00 0.00 C ATOM 0 H ILE A 39 1.957 -12.632 -0.887 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.615 -13.348 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 39 1.427 -15.389 -1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.944 -14.453 -4.080 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.419 -14.233 -3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.009 -16.978 -2.481 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.950 -16.091 -1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.041 -15.633 -2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.613 -16.192 -4.671 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.686 -16.708 -2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.188 -16.931 -3.903 1.00 0.00 H new ATOM 631 N GLY A 40 -1.558 -13.932 0.023 1.00 0.00 N ATOM 632 CA GLY A 40 -2.118 -13.973 1.404 1.00 0.00 C ATOM 633 C GLY A 40 -3.119 -12.831 1.591 1.00 0.00 C ATOM 634 O GLY A 40 -3.000 -11.782 0.989 1.00 0.00 O ATOM 0 H GLY A 40 -2.229 -14.117 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.608 -14.931 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.314 -13.888 2.135 1.00 0.00 H new ATOM 638 N ALA A 41 -4.106 -13.026 2.424 1.00 0.00 N ATOM 639 CA ALA A 41 -5.114 -11.951 2.652 1.00 0.00 C ATOM 640 C ALA A 41 -4.498 -10.823 3.485 1.00 0.00 C ATOM 641 O ALA A 41 -4.811 -9.663 3.305 1.00 0.00 O ATOM 642 CB ALA A 41 -6.248 -12.629 3.422 1.00 0.00 C ATOM 0 H ALA A 41 -4.258 -13.883 2.956 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.464 -11.506 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.033 -11.902 3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.657 -13.444 2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.863 -13.026 4.362 1.00 0.00 H new ATOM 648 N ARG A 42 -3.624 -11.156 4.396 1.00 0.00 N ATOM 649 CA ARG A 42 -2.987 -10.104 5.238 1.00 0.00 C ATOM 650 C ARG A 42 -1.695 -9.610 4.579 1.00 0.00 C ATOM 651 O ARG A 42 -1.015 -8.746 5.097 1.00 0.00 O ATOM 652 CB ARG A 42 -2.679 -10.798 6.566 1.00 0.00 C ATOM 653 CG ARG A 42 -3.975 -11.327 7.181 1.00 0.00 C ATOM 654 CD ARG A 42 -4.107 -10.814 8.618 1.00 0.00 C ATOM 655 NE ARG A 42 -5.408 -10.091 8.650 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.467 -8.879 9.131 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.157 -8.658 10.379 1.00 0.00 N ATOM 658 NH2 ARG A 42 -5.836 -7.888 8.366 1.00 0.00 N ATOM 0 H ARG A 42 -3.324 -12.111 4.593 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.629 -9.233 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.979 -11.618 6.406 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.199 -10.099 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.830 -11.002 6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.976 -12.417 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.095 -11.636 9.333 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.281 -10.152 8.878 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.252 -10.542 8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.869 -9.432 10.978 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.203 -7.711 10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.079 -8.060 7.390 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.881 -6.942 8.744 1.00 0.00 H new ATOM 672 N CYS A 43 -1.354 -10.158 3.442 1.00 0.00 N ATOM 673 CA CYS A 43 -0.105 -9.732 2.743 1.00 0.00 C ATOM 674 C CYS A 43 1.118 -10.209 3.529 1.00 0.00 C ATOM 675 O CYS A 43 2.112 -9.517 3.633 1.00 0.00 O ATOM 676 CB CYS A 43 -0.149 -8.200 2.694 1.00 0.00 C ATOM 677 SG CYS A 43 -1.822 -7.643 2.277 1.00 0.00 S ATOM 0 H CYS A 43 -1.888 -10.885 2.966 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.036 -10.156 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.151 -7.788 3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.561 -7.831 1.954 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.787 -6.393 1.923 1.00 0.00 H new ATOM 682 N GLU A 44 1.047 -11.388 4.086 1.00 0.00 N ATOM 683 CA GLU A 44 2.201 -11.918 4.867 1.00 0.00 C ATOM 684 C GLU A 44 2.988 -12.928 4.027 1.00 0.00 C ATOM 685 O GLU A 44 4.122 -13.246 4.326 1.00 0.00 O ATOM 686 CB GLU A 44 1.576 -12.603 6.082 1.00 0.00 C ATOM 687 CG GLU A 44 2.684 -13.065 7.031 1.00 0.00 C ATOM 688 CD GLU A 44 2.862 -14.580 6.909 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.969 -15.221 6.381 1.00 0.00 O ATOM 690 OE2 GLU A 44 3.889 -15.073 7.347 1.00 0.00 O ATOM 0 H GLU A 44 0.238 -12.008 4.034 1.00 0.00 H new ATOM 0 HA GLU A 44 2.899 -11.133 5.157 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.905 -11.915 6.596 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.976 -13.455 5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.618 -12.558 6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.432 -12.799 8.058 1.00 0.00 H new ATOM 697 N ARG A 45 2.398 -13.431 2.977 1.00 0.00 N ATOM 698 CA ARG A 45 3.118 -14.416 2.120 1.00 0.00 C ATOM 699 C ARG A 45 3.734 -13.701 0.913 1.00 0.00 C ATOM 700 O ARG A 45 3.379 -12.583 0.598 1.00 0.00 O ATOM 701 CB ARG A 45 2.044 -15.408 1.670 1.00 0.00 C ATOM 702 CG ARG A 45 2.319 -16.780 2.288 1.00 0.00 C ATOM 703 CD ARG A 45 1.263 -17.777 1.806 1.00 0.00 C ATOM 704 NE ARG A 45 1.942 -18.575 0.748 1.00 0.00 N ATOM 705 CZ ARG A 45 1.497 -19.762 0.439 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.309 -19.897 -0.086 1.00 0.00 N ATOM 707 NH2 ARG A 45 2.239 -20.813 0.652 1.00 0.00 N ATOM 0 H ARG A 45 1.450 -13.203 2.676 1.00 0.00 H new ATOM 0 HA ARG A 45 3.932 -14.914 2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.058 -15.053 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.037 -15.483 0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.314 -17.124 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.300 -16.711 3.376 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.920 -18.414 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.386 -17.264 1.412 1.00 0.00 H new ATOM 0 HE ARG A 45 2.755 -18.194 0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.271 -19.075 -0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.039 -20.825 -0.328 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.168 -20.707 1.060 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.891 -21.741 0.410 1.00 0.00 H new ATOM 721 N VAL A 46 4.655 -14.333 0.238 1.00 0.00 N ATOM 722 CA VAL A 46 5.286 -13.679 -0.945 1.00 0.00 C ATOM 723 C VAL A 46 5.718 -14.734 -1.967 1.00 0.00 C ATOM 724 O VAL A 46 5.960 -15.876 -1.632 1.00 0.00 O ATOM 725 CB VAL A 46 6.502 -12.938 -0.388 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.455 -13.936 0.272 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.227 -12.220 -1.529 1.00 0.00 C ATOM 0 H VAL A 46 4.997 -15.270 0.453 1.00 0.00 H new ATOM 0 HA VAL A 46 4.600 -13.005 -1.458 1.00 0.00 H new ATOM 0 HB VAL A 46 6.173 -12.209 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.321 -13.405 0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.940 -14.448 1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.784 -14.667 -0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.094 -11.691 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.554 -12.950 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.550 -11.506 -1.998 1.00 0.00 H new