USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 304 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 18 CYS SG : rot -165:sc= -1.28 USER MOD Set 1.2: A 21 CYS SG : rot 160:sc= -0.0927 USER MOD Set 1.3: A 38 CYS SG : rot -127:sc= 0.618 USER MOD Set 1.4: A 39 CYS SG : rot 15:sc= 0.0068 USER MOD Set 1.5: A 42 CYS SG : rot -50:sc= 0.284 USER MOD Set 2.1: A 29 CYS SG : rot 36:sc= -0.576 USER MOD Set 2.2: A 32 CYS SG : rot -43:sc= 0.00135 USER MOD Set 2.3: A 37 TYR OH : rot 13:sc= 0.747 USER MOD Set 2.4: A 43 GLN :FLIP amide:sc= -0.665 F(o=-4.2,f=-3.4) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -2.43! C(o=-3.4!,f=-8.2!) USER MOD Set 2.6: A 50 HIS : no HD1:sc= -1.08 K(o=-3.4,f=-4.8) USER MOD Set 2.7: A 54 CYS SG : rot -180:sc= 0.582 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -49:sc= 0.147 USER MOD Single : A 33 GLN :FLIP amide:sc= -5.84! C(o=-9.1!,f=-5.8!) USER MOD Single : A 34 ASN : amide:sc= 0.557 K(o=0.56,f=-0.19) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.349 -4.318 6.238 1.00 0.00 N ATOM 166 CA ARG A 15 0.028 -3.252 5.318 1.00 0.00 C ATOM 167 C ARG A 15 1.509 -3.339 4.962 1.00 0.00 C ATOM 168 O ARG A 15 2.346 -3.728 5.777 1.00 0.00 O ATOM 169 CB ARG A 15 -0.281 -1.886 5.934 1.00 0.00 C ATOM 170 CG ARG A 15 -0.306 -1.895 7.453 1.00 0.00 C ATOM 171 CD ARG A 15 -1.726 -2.003 7.987 1.00 0.00 C ATOM 172 NE ARG A 15 -1.781 -2.727 9.254 1.00 0.00 N ATOM 173 CZ ARG A 15 -2.750 -2.569 10.149 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.740 -1.718 9.916 1.00 0.00 N ATOM 175 NH2 ARG A 15 -2.731 -3.264 11.279 1.00 0.00 N ATOM 0 HA ARG A 15 -0.554 -3.371 4.404 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.465 -1.167 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.247 -1.541 5.565 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.287 -2.731 7.823 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.158 -0.984 7.831 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.139 -1.004 8.122 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.352 -2.510 7.252 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.035 -3.390 9.463 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.759 -1.183 9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.483 -1.599 10.605 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.972 -3.920 11.461 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.475 -3.142 11.965 1.00 0.00 H new ATOM 189 N PRO A 16 1.842 -2.968 3.717 1.00 0.00 N ATOM 190 CA PRO A 16 3.222 -2.995 3.225 1.00 0.00 C ATOM 191 C PRO A 16 4.092 -1.928 3.880 1.00 0.00 C ATOM 192 O PRO A 16 3.733 -1.372 4.917 1.00 0.00 O ATOM 193 CB PRO A 16 3.071 -2.717 1.727 1.00 0.00 C ATOM 194 CG PRO A 16 1.792 -1.961 1.610 1.00 0.00 C ATOM 195 CD PRO A 16 0.895 -2.494 2.693 1.00 0.00 C ATOM 0 HA PRO A 16 3.716 -3.941 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.911 -2.136 1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.037 -3.643 1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.959 -0.891 1.733 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.343 -2.103 0.627 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.234 -1.721 3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.260 -3.301 2.328 1.00 0.00 H new ATOM 203 N ARG A 17 5.237 -1.647 3.267 1.00 0.00 N ATOM 204 CA ARG A 17 6.159 -0.646 3.792 1.00 0.00 C ATOM 205 C ARG A 17 6.921 0.038 2.660 1.00 0.00 C ATOM 206 O ARG A 17 7.326 -0.606 1.692 1.00 0.00 O ATOM 207 CB ARG A 17 7.145 -1.292 4.767 1.00 0.00 C ATOM 208 CG ARG A 17 7.614 -0.354 5.868 1.00 0.00 C ATOM 209 CD ARG A 17 6.479 0.010 6.812 1.00 0.00 C ATOM 210 NE ARG A 17 6.957 0.278 8.165 1.00 0.00 N ATOM 211 CZ ARG A 17 6.182 0.224 9.243 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.898 -0.087 9.125 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.690 0.480 10.441 1.00 0.00 N ATOM 0 H ARG A 17 5.549 -2.098 2.407 1.00 0.00 H new ATOM 0 HA ARG A 17 5.575 0.107 4.321 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.676 -2.165 5.220 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.012 -1.649 4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.419 -0.826 6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.024 0.553 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.958 0.888 6.431 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.754 -0.804 6.838 1.00 0.00 H new ATOM 0 HE ARG A 17 7.940 0.520 8.290 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.504 -0.285 8.205 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.305 -0.128 9.954 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.677 0.719 10.536 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.094 0.438 11.267 1.00 0.00 H new ATOM 227 N CYS A 18 7.112 1.346 2.789 1.00 0.00 N ATOM 228 CA CYS A 18 7.823 2.119 1.778 1.00 0.00 C ATOM 229 C CYS A 18 9.258 1.622 1.625 1.00 0.00 C ATOM 230 O CYS A 18 9.767 0.892 2.474 1.00 0.00 O ATOM 231 CB CYS A 18 7.822 3.604 2.146 1.00 0.00 C ATOM 232 SG CYS A 18 8.192 4.716 0.751 1.00 0.00 S ATOM 0 H CYS A 18 6.784 1.894 3.585 1.00 0.00 H new ATOM 0 HA CYS A 18 7.307 1.988 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.846 3.865 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.555 3.772 2.935 1.00 0.00 H new ATOM 0 HG CYS A 18 8.473 5.902 1.204 1.00 0.00 H new ATOM 237 N ALA A 19 9.905 2.025 0.535 1.00 0.00 N ATOM 238 CA ALA A 19 11.281 1.624 0.271 1.00 0.00 C ATOM 239 C ALA A 19 12.235 2.804 0.421 1.00 0.00 C ATOM 240 O ALA A 19 13.430 2.687 0.149 1.00 0.00 O ATOM 241 CB ALA A 19 11.397 1.022 -1.121 1.00 0.00 C ATOM 0 H ALA A 19 9.497 2.629 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 19 11.561 0.869 1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.430 0.727 -1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.751 0.147 -1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.093 1.760 -1.863 1.00 0.00 H new ATOM 247 N TYR A 20 11.700 3.940 0.854 1.00 0.00 N ATOM 248 CA TYR A 20 12.504 5.143 1.037 1.00 0.00 C ATOM 249 C TYR A 20 12.410 5.647 2.474 1.00 0.00 C ATOM 250 O TYR A 20 13.400 6.096 3.052 1.00 0.00 O ATOM 251 CB TYR A 20 12.049 6.237 0.070 1.00 0.00 C ATOM 252 CG TYR A 20 12.598 7.606 0.403 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.021 8.383 1.400 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.693 8.122 -0.278 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.519 9.635 1.708 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.198 9.372 0.023 1.00 0.00 C ATOM 257 CZ TYR A 20 13.607 10.125 1.017 1.00 0.00 C ATOM 258 OH TYR A 20 14.107 11.370 1.321 1.00 0.00 O ATOM 0 H TYR A 20 10.713 4.053 1.085 1.00 0.00 H new ATOM 0 HA TYR A 20 13.543 4.891 0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.356 5.968 -0.941 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.960 6.281 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.169 8.002 1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.158 7.536 -1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.058 10.226 2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.050 9.758 -0.516 1.00 0.00 H new ATOM 0 HH TYR A 20 14.874 11.564 0.743 1.00 0.00 H new ATOM 268 N CYS A 21 11.213 5.570 3.044 1.00 0.00 N ATOM 269 CA CYS A 21 10.987 6.018 4.413 1.00 0.00 C ATOM 270 C CYS A 21 10.521 4.862 5.294 1.00 0.00 C ATOM 271 O CYS A 21 10.452 4.988 6.516 1.00 0.00 O ATOM 272 CB CYS A 21 9.951 7.143 4.439 1.00 0.00 C ATOM 273 SG CYS A 21 8.264 6.610 4.006 1.00 0.00 S ATOM 0 H CYS A 21 10.383 5.201 2.579 1.00 0.00 H new ATOM 0 HA CYS A 21 11.932 6.394 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.936 7.586 5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.262 7.925 3.747 1.00 0.00 H new ATOM 0 HG CYS A 21 7.406 7.479 4.452 1.00 0.00 H new ATOM 278 N SER A 22 10.203 3.736 4.663 1.00 0.00 N ATOM 279 CA SER A 22 9.740 2.558 5.388 1.00 0.00 C ATOM 280 C SER A 22 8.453 2.860 6.150 1.00 0.00 C ATOM 281 O SER A 22 8.338 2.563 7.338 1.00 0.00 O ATOM 282 CB SER A 22 10.819 2.074 6.359 1.00 0.00 C ATOM 283 OG SER A 22 12.054 1.876 5.692 1.00 0.00 O ATOM 0 H SER A 22 10.257 3.615 3.652 1.00 0.00 H new ATOM 0 HA SER A 22 9.536 1.772 4.661 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.947 2.804 7.159 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.501 1.142 6.826 1.00 0.00 H new ATOM 0 HG SER A 22 12.727 1.569 6.334 1.00 0.00 H new ATOM 289 N ALA A 23 7.487 3.453 5.455 1.00 0.00 N ATOM 290 CA ALA A 23 6.208 3.794 6.064 1.00 0.00 C ATOM 291 C ALA A 23 5.065 3.030 5.404 1.00 0.00 C ATOM 292 O ALA A 23 5.222 2.479 4.315 1.00 0.00 O ATOM 293 CB ALA A 23 5.964 5.293 5.976 1.00 0.00 C ATOM 0 H ALA A 23 7.567 3.707 4.470 1.00 0.00 H new ATOM 0 HA ALA A 23 6.245 3.505 7.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.005 5.533 6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.760 5.823 6.500 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.952 5.599 4.930 1.00 0.00 H new ATOM 299 N GLU A 24 3.915 3.001 6.071 1.00 0.00 N ATOM 300 CA GLU A 24 2.747 2.303 5.548 1.00 0.00 C ATOM 301 C GLU A 24 2.488 2.688 4.094 1.00 0.00 C ATOM 302 O GLU A 24 2.037 3.796 3.805 1.00 0.00 O ATOM 303 CB GLU A 24 1.514 2.618 6.397 1.00 0.00 C ATOM 304 CG GLU A 24 1.206 1.557 7.441 1.00 0.00 C ATOM 305 CD GLU A 24 0.247 2.049 8.507 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.814 2.599 8.144 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.558 1.883 9.706 1.00 0.00 O ATOM 0 H GLU A 24 3.768 3.452 6.974 1.00 0.00 H new ATOM 0 HA GLU A 24 2.946 1.232 5.592 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.662 3.575 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.651 2.731 5.741 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.780 0.682 6.950 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.135 1.237 7.913 1.00 0.00 H new ATOM 314 N ALA A 25 2.778 1.765 3.183 1.00 0.00 N ATOM 315 CA ALA A 25 2.576 2.007 1.759 1.00 0.00 C ATOM 316 C ALA A 25 1.175 1.591 1.326 1.00 0.00 C ATOM 317 O ALA A 25 0.535 0.761 1.972 1.00 0.00 O ATOM 318 CB ALA A 25 3.625 1.266 0.944 1.00 0.00 C ATOM 0 H ALA A 25 3.153 0.843 3.405 1.00 0.00 H new ATOM 0 HA ALA A 25 2.681 3.077 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.462 1.456 -0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.618 1.615 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.547 0.196 1.138 1.00 0.00 H new ATOM 324 N SER A 26 0.703 2.173 0.228 1.00 0.00 N ATOM 325 CA SER A 26 -0.625 1.865 -0.290 1.00 0.00 C ATOM 326 C SER A 26 -0.555 1.460 -1.759 1.00 0.00 C ATOM 327 O SER A 26 -1.313 0.605 -2.217 1.00 0.00 O ATOM 328 CB SER A 26 -1.552 3.072 -0.126 1.00 0.00 C ATOM 329 OG SER A 26 -2.154 3.081 1.157 1.00 0.00 O ATOM 0 H SER A 26 1.220 2.860 -0.320 1.00 0.00 H new ATOM 0 HA SER A 26 -1.025 1.027 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.986 3.992 -0.272 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.325 3.048 -0.894 1.00 0.00 H new ATOM 0 HG SER A 26 -2.740 3.862 1.238 1.00 0.00 H new ATOM 335 N LYS A 27 0.361 2.081 -2.495 1.00 0.00 N ATOM 336 CA LYS A 27 0.533 1.786 -3.912 1.00 0.00 C ATOM 337 C LYS A 27 1.908 1.183 -4.179 1.00 0.00 C ATOM 338 O LYS A 27 2.902 1.588 -3.576 1.00 0.00 O ATOM 339 CB LYS A 27 0.352 3.058 -4.744 1.00 0.00 C ATOM 340 CG LYS A 27 -0.906 3.836 -4.400 1.00 0.00 C ATOM 341 CD LYS A 27 -2.155 2.994 -4.603 1.00 0.00 C ATOM 342 CE LYS A 27 -3.350 3.853 -4.988 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.853 4.652 -3.837 1.00 0.00 N ATOM 0 H LYS A 27 0.996 2.792 -2.133 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.226 1.059 -4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.219 3.703 -4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.326 2.791 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.856 4.171 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.964 4.730 -5.021 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.973 2.253 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.379 2.447 -3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.069 4.523 -5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.150 3.215 -5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.667 5.224 -4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.146 4.012 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.098 5.280 -3.494 1.00 0.00 H new ATOM 357 N ARG A 28 1.958 0.214 -5.087 1.00 0.00 N ATOM 358 CA ARG A 28 3.212 -0.444 -5.434 1.00 0.00 C ATOM 359 C ARG A 28 3.792 0.134 -6.722 1.00 0.00 C ATOM 360 O ARG A 28 3.118 0.871 -7.443 1.00 0.00 O ATOM 361 CB ARG A 28 2.996 -1.951 -5.591 1.00 0.00 C ATOM 362 CG ARG A 28 2.981 -2.704 -4.271 1.00 0.00 C ATOM 363 CD ARG A 28 3.410 -4.152 -4.451 1.00 0.00 C ATOM 364 NE ARG A 28 2.630 -4.830 -5.482 1.00 0.00 N ATOM 365 CZ ARG A 28 2.515 -6.150 -5.567 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.126 -6.931 -4.686 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.786 -6.693 -6.535 1.00 0.00 N ATOM 0 H ARG A 28 1.145 -0.133 -5.596 1.00 0.00 H new ATOM 0 HA ARG A 28 3.921 -0.267 -4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.052 -2.122 -6.108 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.785 -2.359 -6.223 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.647 -2.212 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.979 -2.671 -3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.467 -4.187 -4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.300 -4.683 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 28 2.147 -4.258 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.686 -6.518 -3.940 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.036 -7.945 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.314 -6.096 -7.214 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.698 -7.707 -6.600 1.00 0.00 H new ATOM 381 N CYS A 29 5.045 -0.205 -7.005 1.00 0.00 N ATOM 382 CA CYS A 29 5.717 0.280 -8.204 1.00 0.00 C ATOM 383 C CYS A 29 4.922 -0.082 -9.456 1.00 0.00 C ATOM 384 O CYS A 29 4.769 -1.257 -9.789 1.00 0.00 O ATOM 385 CB CYS A 29 7.127 -0.305 -8.296 1.00 0.00 C ATOM 386 SG CYS A 29 8.193 0.513 -9.527 1.00 0.00 S ATOM 0 H CYS A 29 5.616 -0.814 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 29 5.785 1.366 -8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.602 -0.236 -7.317 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.054 -1.365 -8.541 1.00 0.00 H new ATOM 0 HG CYS A 29 7.931 1.786 -9.550 1.00 0.00 H new ATOM 391 N SER A 30 4.419 0.937 -10.146 1.00 0.00 N ATOM 392 CA SER A 30 3.638 0.728 -11.359 1.00 0.00 C ATOM 393 C SER A 30 4.521 0.216 -12.493 1.00 0.00 C ATOM 394 O SER A 30 4.046 -0.033 -13.601 1.00 0.00 O ATOM 395 CB SER A 30 2.951 2.029 -11.780 1.00 0.00 C ATOM 396 OG SER A 30 1.909 1.779 -12.707 1.00 0.00 O ATOM 0 H SER A 30 4.539 1.916 -9.885 1.00 0.00 H new ATOM 0 HA SER A 30 2.878 -0.024 -11.146 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.547 2.531 -10.901 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.683 2.703 -12.224 1.00 0.00 H new ATOM 0 HG SER A 30 2.241 1.198 -13.423 1.00 0.00 H new ATOM 402 N ARG A 31 5.810 0.062 -12.207 1.00 0.00 N ATOM 403 CA ARG A 31 6.761 -0.419 -13.201 1.00 0.00 C ATOM 404 C ARG A 31 6.891 -1.938 -13.140 1.00 0.00 C ATOM 405 O ARG A 31 6.846 -2.618 -14.166 1.00 0.00 O ATOM 406 CB ARG A 31 8.129 0.230 -12.985 1.00 0.00 C ATOM 407 CG ARG A 31 8.096 1.749 -13.024 1.00 0.00 C ATOM 408 CD ARG A 31 9.442 2.325 -13.438 1.00 0.00 C ATOM 409 NE ARG A 31 9.303 3.620 -14.098 1.00 0.00 N ATOM 410 CZ ARG A 31 10.205 4.118 -14.936 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.304 3.433 -15.216 1.00 0.00 N ATOM 412 NH2 ARG A 31 10.007 5.305 -15.497 1.00 0.00 N ATOM 0 H ARG A 31 6.219 0.264 -11.295 1.00 0.00 H new ATOM 0 HA ARG A 31 6.387 -0.143 -14.187 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.526 -0.092 -12.022 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.817 -0.130 -13.750 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.327 2.080 -13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.821 2.133 -12.042 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.076 2.433 -12.558 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.944 1.628 -14.109 1.00 0.00 H new ATOM 0 HE ARG A 31 8.468 4.172 -13.905 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.459 2.520 -14.788 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.995 3.818 -15.860 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.162 5.835 -15.284 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.700 5.687 -16.140 1.00 0.00 H new ATOM 426 N CYS A 32 7.052 -2.465 -11.931 1.00 0.00 N ATOM 427 CA CYS A 32 7.190 -3.903 -11.735 1.00 0.00 C ATOM 428 C CYS A 32 6.164 -4.415 -10.728 1.00 0.00 C ATOM 429 O CYS A 32 5.824 -5.597 -10.720 1.00 0.00 O ATOM 430 CB CYS A 32 8.603 -4.240 -11.256 1.00 0.00 C ATOM 431 SG CYS A 32 9.102 -3.367 -9.736 1.00 0.00 S ATOM 0 H CYS A 32 7.090 -1.917 -11.072 1.00 0.00 H new ATOM 0 HA CYS A 32 7.011 -4.394 -12.692 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.670 -5.314 -11.084 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.311 -4.000 -12.049 1.00 0.00 H new ATOM 0 HG CYS A 32 8.724 -2.125 -9.805 1.00 0.00 H new ATOM 436 N GLN A 33 5.675 -3.515 -9.880 1.00 0.00 N ATOM 437 CA GLN A 33 4.688 -3.876 -8.869 1.00 0.00 C ATOM 438 C GLN A 33 5.269 -4.873 -7.873 1.00 0.00 C ATOM 439 O GLN A 33 4.550 -5.705 -7.320 1.00 0.00 O ATOM 440 CB GLN A 33 3.441 -4.466 -9.531 1.00 0.00 C ATOM 441 CG GLN A 33 2.984 -3.698 -10.761 1.00 0.00 C ATOM 442 CD GLN A 33 3.638 -4.194 -12.035 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.521 -3.381 -12.602 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.354 -5.296 -12.505 1.00 0.00 N flip ATOM 0 H GLN A 33 5.946 -2.532 -9.873 1.00 0.00 H new ATOM 0 HA GLN A 33 4.410 -2.971 -8.329 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.644 -5.499 -9.813 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.629 -4.487 -8.804 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.901 -3.783 -10.856 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.211 -2.640 -10.629 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.669 -5.889 -12.036 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.804 -5.616 -13.363 1.00 0.00 H new ATOM 453 N ASN A 34 6.576 -4.784 -7.648 1.00 0.00 N ATOM 454 CA ASN A 34 7.255 -5.680 -6.719 1.00 0.00 C ATOM 455 C ASN A 34 7.766 -4.915 -5.501 1.00 0.00 C ATOM 456 O ASN A 34 8.394 -5.491 -4.613 1.00 0.00 O ATOM 457 CB ASN A 34 8.419 -6.386 -7.416 1.00 0.00 C ATOM 458 CG ASN A 34 7.968 -7.596 -8.212 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.327 -8.730 -7.894 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.177 -7.359 -9.252 1.00 0.00 N ATOM 0 H ASN A 34 7.186 -4.100 -8.096 1.00 0.00 H new ATOM 0 HA ASN A 34 6.536 -6.426 -6.383 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.921 -5.683 -8.081 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.151 -6.697 -6.670 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.841 -8.134 -9.824 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.905 -6.402 -9.478 1.00 0.00 H new ATOM 467 N GLU A 35 7.491 -3.615 -5.468 1.00 0.00 N ATOM 468 CA GLU A 35 7.923 -2.772 -4.359 1.00 0.00 C ATOM 469 C GLU A 35 6.758 -1.948 -3.816 1.00 0.00 C ATOM 470 O GLU A 35 5.691 -1.886 -4.426 1.00 0.00 O ATOM 471 CB GLU A 35 9.054 -1.843 -4.806 1.00 0.00 C ATOM 472 CG GLU A 35 9.870 -1.280 -3.655 1.00 0.00 C ATOM 473 CD GLU A 35 10.129 -2.304 -2.568 1.00 0.00 C ATOM 474 OE1 GLU A 35 9.221 -2.535 -1.742 1.00 0.00 O ATOM 475 OE2 GLU A 35 11.239 -2.875 -2.543 1.00 0.00 O ATOM 0 H GLU A 35 6.972 -3.123 -6.195 1.00 0.00 H new ATOM 0 HA GLU A 35 8.289 -3.421 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.717 -2.389 -5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.630 -1.017 -5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.822 -0.911 -4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.346 -0.426 -3.227 1.00 0.00 H new ATOM 482 N TRP A 36 6.973 -1.319 -2.667 1.00 0.00 N ATOM 483 CA TRP A 36 5.941 -0.499 -2.041 1.00 0.00 C ATOM 484 C TRP A 36 6.455 0.911 -1.772 1.00 0.00 C ATOM 485 O TRP A 36 7.650 1.117 -1.564 1.00 0.00 O ATOM 486 CB TRP A 36 5.474 -1.142 -0.734 1.00 0.00 C ATOM 487 CG TRP A 36 4.623 -2.359 -0.941 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.030 -3.662 -0.893 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.221 -2.385 -1.233 1.00 0.00 C ATOM 490 NE1 TRP A 36 3.966 -4.496 -1.136 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.845 -3.738 -1.347 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.247 -1.398 -1.406 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.537 -4.125 -1.627 1.00 0.00 C ATOM 494 CZ3 TRP A 36 0.950 -1.784 -1.684 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.604 -3.138 -1.792 1.00 0.00 C ATOM 0 H TRP A 36 7.851 -1.360 -2.150 1.00 0.00 H new ATOM 0 HA TRP A 36 5.097 -0.433 -2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.346 -1.414 -0.140 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.911 -0.408 -0.157 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.040 -3.988 -0.693 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.005 -5.515 -1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.504 -0.352 -1.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.268 -5.168 -1.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.189 -1.029 -1.820 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.419 -3.407 -2.010 1.00 0.00 H new ATOM 506 N TYR A 37 5.544 1.878 -1.779 1.00 0.00 N ATOM 507 CA TYR A 37 5.906 3.270 -1.538 1.00 0.00 C ATOM 508 C TYR A 37 4.713 4.060 -1.010 1.00 0.00 C ATOM 509 O TYR A 37 3.647 4.084 -1.626 1.00 0.00 O ATOM 510 CB TYR A 37 6.429 3.913 -2.824 1.00 0.00 C ATOM 511 CG TYR A 37 7.708 3.290 -3.336 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.944 3.697 -2.851 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.680 2.295 -4.306 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.116 3.131 -3.316 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.846 1.723 -4.776 1.00 0.00 C ATOM 516 CZ TYR A 37 10.061 2.145 -4.278 1.00 0.00 C ATOM 517 OH TYR A 37 11.225 1.578 -4.745 1.00 0.00 O ATOM 0 H TYR A 37 4.550 1.724 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 37 6.693 3.289 -0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.663 3.837 -3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.598 4.975 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.990 4.469 -2.097 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.730 1.963 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.069 3.459 -2.928 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.807 0.950 -5.529 1.00 0.00 H new ATOM 0 HH TYR A 37 11.969 1.829 -4.159 1.00 0.00 H new ATOM 527 N CYS A 38 4.900 4.706 0.136 1.00 0.00 N ATOM 528 CA CYS A 38 3.841 5.498 0.750 1.00 0.00 C ATOM 529 C CYS A 38 3.430 6.653 -0.158 1.00 0.00 C ATOM 530 O CYS A 38 2.249 6.990 -0.255 1.00 0.00 O ATOM 531 CB CYS A 38 4.301 6.040 2.105 1.00 0.00 C ATOM 532 SG CYS A 38 5.488 7.417 1.992 1.00 0.00 S ATOM 0 H CYS A 38 5.776 4.696 0.659 1.00 0.00 H new ATOM 0 HA CYS A 38 2.977 4.850 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.428 6.372 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.756 5.229 2.673 1.00 0.00 H new ATOM 0 HG CYS A 38 6.538 7.145 2.709 1.00 0.00 H new ATOM 537 N CYS A 39 4.411 7.255 -0.822 1.00 0.00 N ATOM 538 CA CYS A 39 4.151 8.373 -1.722 1.00 0.00 C ATOM 539 C CYS A 39 4.965 8.237 -3.005 1.00 0.00 C ATOM 540 O CYS A 39 6.019 7.601 -3.019 1.00 0.00 O ATOM 541 CB CYS A 39 4.481 9.697 -1.033 1.00 0.00 C ATOM 542 SG CYS A 39 3.248 10.223 0.182 1.00 0.00 S ATOM 0 H CYS A 39 5.393 6.988 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 39 3.092 8.361 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.448 9.606 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.583 10.474 -1.791 1.00 0.00 H new ATOM 0 HG CYS A 39 2.463 9.226 0.464 1.00 0.00 H new ATOM 548 N ARG A 40 4.468 8.839 -4.081 1.00 0.00 N ATOM 549 CA ARG A 40 5.148 8.783 -5.370 1.00 0.00 C ATOM 550 C ARG A 40 6.587 9.275 -5.248 1.00 0.00 C ATOM 551 O ARG A 40 7.511 8.657 -5.775 1.00 0.00 O ATOM 552 CB ARG A 40 4.396 9.623 -6.404 1.00 0.00 C ATOM 553 CG ARG A 40 5.132 9.764 -7.726 1.00 0.00 C ATOM 554 CD ARG A 40 4.846 8.591 -8.651 1.00 0.00 C ATOM 555 NE ARG A 40 5.381 8.808 -9.992 1.00 0.00 N ATOM 556 CZ ARG A 40 4.768 9.535 -10.919 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.606 10.113 -10.651 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.319 9.687 -12.117 1.00 0.00 N ATOM 0 H ARG A 40 3.598 9.371 -4.086 1.00 0.00 H new ATOM 0 HA ARG A 40 5.165 7.744 -5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.421 9.171 -6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.215 10.615 -5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.834 10.693 -8.212 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.204 9.830 -7.541 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.279 7.684 -8.230 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.769 8.431 -8.712 1.00 0.00 H new ATOM 0 HE ARG A 40 6.275 8.378 -10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.180 10.000 -9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.137 10.671 -11.365 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.214 9.245 -12.326 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.847 10.246 -12.828 1.00 0.00 H new ATOM 572 N GLU A 41 6.768 10.391 -4.548 1.00 0.00 N ATOM 573 CA GLU A 41 8.094 10.967 -4.359 1.00 0.00 C ATOM 574 C GLU A 41 9.093 9.898 -3.924 1.00 0.00 C ATOM 575 O GLU A 41 10.145 9.728 -4.540 1.00 0.00 O ATOM 576 CB GLU A 41 8.044 12.088 -3.318 1.00 0.00 C ATOM 577 CG GLU A 41 8.923 13.278 -3.663 1.00 0.00 C ATOM 578 CD GLU A 41 8.983 14.302 -2.547 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.495 14.001 -1.438 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.518 15.406 -2.783 1.00 0.00 O ATOM 0 H GLU A 41 6.014 10.914 -4.103 1.00 0.00 H new ATOM 0 HA GLU A 41 8.422 11.381 -5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.014 12.427 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.351 11.689 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.931 12.928 -3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.545 13.754 -4.568 1.00 0.00 H new ATOM 587 N CYS A 42 8.757 9.181 -2.857 1.00 0.00 N ATOM 588 CA CYS A 42 9.623 8.130 -2.337 1.00 0.00 C ATOM 589 C CYS A 42 10.005 7.146 -3.439 1.00 0.00 C ATOM 590 O CYS A 42 11.181 6.830 -3.621 1.00 0.00 O ATOM 591 CB CYS A 42 8.929 7.388 -1.193 1.00 0.00 C ATOM 592 SG CYS A 42 9.075 8.211 0.425 1.00 0.00 S ATOM 0 H CYS A 42 7.890 9.309 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 42 10.533 8.596 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.873 7.274 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.349 6.385 -1.117 1.00 0.00 H new ATOM 0 HG CYS A 42 10.320 8.510 0.649 1.00 0.00 H new ATOM 597 N GLN A 43 9.005 6.667 -4.170 1.00 0.00 N ATOM 598 CA GLN A 43 9.236 5.719 -5.254 1.00 0.00 C ATOM 599 C GLN A 43 10.199 6.297 -6.286 1.00 0.00 C ATOM 600 O GLN A 43 10.717 5.576 -7.139 1.00 0.00 O ATOM 601 CB GLN A 43 7.914 5.346 -5.925 1.00 0.00 C ATOM 602 CG GLN A 43 8.066 4.332 -7.048 1.00 0.00 C ATOM 603 CD GLN A 43 6.762 4.066 -7.774 1.00 0.00 C ATOM 604 OE1 GLN A 43 6.845 3.372 -8.904 1.00 0.00 O flip ATOM 605 NE2 GLN A 43 5.692 4.479 -7.325 1.00 0.00 N flip ATOM 0 H GLN A 43 8.026 6.919 -4.032 1.00 0.00 H new ATOM 0 HA GLN A 43 9.684 4.821 -4.828 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.235 4.944 -5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.450 6.249 -6.322 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.807 4.693 -7.761 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.447 3.396 -6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.675 5.008 -6.453 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.823 4.292 -7.825 1.00 0.00 H new ATOM 614 N VAL A 44 10.434 7.603 -6.203 1.00 0.00 N ATOM 615 CA VAL A 44 11.335 8.277 -7.130 1.00 0.00 C ATOM 616 C VAL A 44 12.707 8.493 -6.503 1.00 0.00 C ATOM 617 O VAL A 44 13.732 8.415 -7.181 1.00 0.00 O ATOM 618 CB VAL A 44 10.766 9.638 -7.575 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.666 10.277 -8.622 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.349 9.475 -8.105 1.00 0.00 C ATOM 0 H VAL A 44 10.013 8.215 -5.504 1.00 0.00 H new ATOM 0 HA VAL A 44 11.435 7.630 -8.002 1.00 0.00 H new ATOM 0 HB VAL A 44 10.732 10.299 -6.709 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.248 11.237 -8.924 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.660 10.430 -8.203 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.735 9.622 -9.491 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.962 10.446 -8.415 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.356 8.798 -8.959 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.712 9.064 -7.321 1.00 0.00 H new ATOM 630 N LYS A 45 12.721 8.765 -5.202 1.00 0.00 N ATOM 631 CA LYS A 45 13.968 8.991 -4.481 1.00 0.00 C ATOM 632 C LYS A 45 14.782 7.704 -4.385 1.00 0.00 C ATOM 633 O LYS A 45 15.976 7.689 -4.685 1.00 0.00 O ATOM 634 CB LYS A 45 13.679 9.530 -3.078 1.00 0.00 C ATOM 635 CG LYS A 45 12.891 10.828 -3.076 1.00 0.00 C ATOM 636 CD LYS A 45 12.783 11.413 -1.678 1.00 0.00 C ATOM 637 CE LYS A 45 12.050 12.746 -1.686 1.00 0.00 C ATOM 638 NZ LYS A 45 12.970 13.884 -1.960 1.00 0.00 N ATOM 0 H LYS A 45 11.882 8.834 -4.626 1.00 0.00 H new ATOM 0 HA LYS A 45 14.550 9.728 -5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.126 8.778 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.623 9.687 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.373 11.548 -3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.892 10.649 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.258 10.712 -1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.781 11.548 -1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.265 12.724 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.562 12.898 -0.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.432 14.774 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.705 13.921 -1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.417 13.753 -2.890 1.00 0.00 H new ATOM 652 N HIS A 46 14.128 6.626 -3.966 1.00 0.00 N ATOM 653 CA HIS A 46 14.791 5.333 -3.832 1.00 0.00 C ATOM 654 C HIS A 46 15.048 4.711 -5.201 1.00 0.00 C ATOM 655 O HIS A 46 15.771 3.722 -5.318 1.00 0.00 O ATOM 656 CB HIS A 46 13.944 4.388 -2.980 1.00 0.00 C ATOM 657 CG HIS A 46 14.511 3.005 -2.875 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.946 1.911 -3.496 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.601 2.543 -2.219 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.663 0.835 -3.224 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.673 1.191 -2.451 1.00 0.00 N ATOM 0 H HIS A 46 13.140 6.621 -3.713 1.00 0.00 H new ATOM 0 HA HIS A 46 15.750 5.493 -3.339 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.843 4.807 -1.979 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.942 4.330 -3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.286 3.128 -1.624 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.458 -0.166 -3.574 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.390 0.564 -2.086 1.00 0.00 H new ATOM 669 N TRP A 47 14.450 5.295 -6.233 1.00 0.00 N ATOM 670 CA TRP A 47 14.614 4.797 -7.594 1.00 0.00 C ATOM 671 C TRP A 47 16.061 4.395 -7.856 1.00 0.00 C ATOM 672 O TRP A 47 16.352 3.229 -8.121 1.00 0.00 O ATOM 673 CB TRP A 47 14.175 5.858 -8.604 1.00 0.00 C ATOM 674 CG TRP A 47 14.225 5.383 -10.025 1.00 0.00 C ATOM 675 CD1 TRP A 47 14.988 5.896 -11.034 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.479 4.301 -10.593 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.762 5.198 -12.196 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.841 4.214 -11.951 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.544 3.395 -10.086 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.298 3.259 -12.806 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.005 2.448 -10.936 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.383 2.385 -12.283 1.00 0.00 C ATOM 0 H TRP A 47 13.847 6.114 -6.153 1.00 0.00 H new ATOM 0 HA TRP A 47 13.985 3.914 -7.709 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.158 6.174 -8.370 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.813 6.735 -8.499 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.669 6.728 -10.934 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.208 5.383 -13.095 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.248 3.434 -9.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.588 3.209 -13.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.280 1.744 -10.555 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.944 1.633 -12.922 1.00 0.00 H new ATOM 693 N GLU A 48 16.964 5.368 -7.780 1.00 0.00 N ATOM 694 CA GLU A 48 18.381 5.113 -8.010 1.00 0.00 C ATOM 695 C GLU A 48 18.784 3.746 -7.465 1.00 0.00 C ATOM 696 O GLU A 48 19.688 3.097 -7.991 1.00 0.00 O ATOM 697 CB GLU A 48 19.231 6.205 -7.356 1.00 0.00 C ATOM 698 CG GLU A 48 20.721 6.047 -7.604 1.00 0.00 C ATOM 699 CD GLU A 48 21.544 7.124 -6.924 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.834 6.975 -5.718 1.00 0.00 O ATOM 701 OE2 GLU A 48 21.897 8.115 -7.596 1.00 0.00 O ATOM 0 H GLU A 48 16.740 6.339 -7.561 1.00 0.00 H new ATOM 0 HA GLU A 48 18.555 5.122 -9.086 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.910 7.177 -7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.048 6.202 -6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.043 5.069 -7.246 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.912 6.073 -8.677 1.00 0.00 H new ATOM 708 N LYS A 49 18.106 3.314 -6.407 1.00 0.00 N ATOM 709 CA LYS A 49 18.391 2.024 -5.790 1.00 0.00 C ATOM 710 C LYS A 49 17.411 0.961 -6.275 1.00 0.00 C ATOM 711 O LYS A 49 17.769 -0.208 -6.419 1.00 0.00 O ATOM 712 CB LYS A 49 18.321 2.139 -4.265 1.00 0.00 C ATOM 713 CG LYS A 49 19.270 3.176 -3.690 1.00 0.00 C ATOM 714 CD LYS A 49 18.771 3.711 -2.358 1.00 0.00 C ATOM 715 CE LYS A 49 19.916 4.222 -1.497 1.00 0.00 C ATOM 716 NZ LYS A 49 19.426 5.013 -0.335 1.00 0.00 N ATOM 0 H LYS A 49 17.355 3.839 -5.959 1.00 0.00 H new ATOM 0 HA LYS A 49 19.398 1.725 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.301 2.391 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.547 1.168 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.257 2.734 -3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.381 4.000 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.058 4.517 -2.533 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.238 2.924 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.506 3.378 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.579 4.840 -2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 20.237 5.343 0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.885 5.833 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.814 4.417 0.258 1.00 0.00 H new ATOM 730 N HIS A 50 16.173 1.374 -6.527 1.00 0.00 N ATOM 731 CA HIS A 50 15.142 0.457 -6.999 1.00 0.00 C ATOM 732 C HIS A 50 15.414 0.026 -8.437 1.00 0.00 C ATOM 733 O HIS A 50 15.583 -1.160 -8.719 1.00 0.00 O ATOM 734 CB HIS A 50 13.764 1.112 -6.903 1.00 0.00 C ATOM 735 CG HIS A 50 12.635 0.182 -7.225 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.519 -1.079 -6.678 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.566 0.336 -8.042 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.429 -1.660 -7.146 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.832 -0.823 -7.975 1.00 0.00 N ATOM 0 H HIS A 50 15.860 2.338 -6.412 1.00 0.00 H new ATOM 0 HA HIS A 50 15.160 -0.428 -6.364 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.626 1.502 -5.895 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.727 1.964 -7.582 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.334 1.208 -8.636 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.084 -2.652 -6.893 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.967 -1.007 -8.483 1.00 0.00 H new ATOM 747 N GLY A 51 15.456 0.997 -9.343 1.00 0.00 N ATOM 748 CA GLY A 51 15.708 0.698 -10.741 1.00 0.00 C ATOM 749 C GLY A 51 16.646 -0.479 -10.922 1.00 0.00 C ATOM 750 O GLY A 51 16.517 -1.244 -11.878 1.00 0.00 O ATOM 0 H GLY A 51 15.320 1.986 -9.134 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.763 0.485 -11.240 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.134 1.576 -11.226 1.00 0.00 H new ATOM 754 N LYS A 52 17.594 -0.624 -10.003 1.00 0.00 N ATOM 755 CA LYS A 52 18.560 -1.715 -10.064 1.00 0.00 C ATOM 756 C LYS A 52 17.855 -3.054 -10.258 1.00 0.00 C ATOM 757 O LYS A 52 18.220 -3.839 -11.134 1.00 0.00 O ATOM 758 CB LYS A 52 19.403 -1.750 -8.788 1.00 0.00 C ATOM 759 CG LYS A 52 20.244 -0.503 -8.580 1.00 0.00 C ATOM 760 CD LYS A 52 21.512 -0.809 -7.800 1.00 0.00 C ATOM 761 CE LYS A 52 21.299 -0.645 -6.303 1.00 0.00 C ATOM 762 NZ LYS A 52 22.302 -1.410 -5.513 1.00 0.00 N ATOM 0 H LYS A 52 17.714 0.001 -9.206 1.00 0.00 H new ATOM 0 HA LYS A 52 19.214 -1.541 -10.918 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.743 -1.880 -7.930 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.059 -2.620 -8.820 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.505 -0.074 -9.547 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.659 0.246 -8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.834 -1.828 -8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.312 -0.146 -8.130 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.360 0.411 -6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 52 20.296 -0.982 -6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 22.123 -1.272 -4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.227 -2.421 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.258 -1.072 -5.745 1.00 0.00 H new ATOM 776 N THR A 53 16.842 -3.309 -9.436 1.00 0.00 N ATOM 777 CA THR A 53 16.086 -4.552 -9.517 1.00 0.00 C ATOM 778 C THR A 53 14.753 -4.341 -10.226 1.00 0.00 C ATOM 779 O THR A 53 14.096 -5.299 -10.633 1.00 0.00 O ATOM 780 CB THR A 53 15.822 -5.142 -8.119 1.00 0.00 C ATOM 781 OG1 THR A 53 14.936 -4.288 -7.386 1.00 0.00 O ATOM 782 CG2 THR A 53 17.123 -5.311 -7.349 1.00 0.00 C ATOM 0 H THR A 53 16.526 -2.670 -8.706 1.00 0.00 H new ATOM 0 HA THR A 53 16.693 -5.253 -10.091 1.00 0.00 H new ATOM 0 HB THR A 53 15.361 -6.122 -8.243 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.772 -4.671 -6.499 1.00 0.00 H new ATOM 0 HG21 THR A 53 16.912 -5.729 -6.365 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.784 -5.984 -7.895 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.607 -4.341 -7.235 1.00 0.00 H new ATOM 790 N CYS A 54 14.360 -3.080 -10.373 1.00 0.00 N ATOM 791 CA CYS A 54 13.105 -2.741 -11.034 1.00 0.00 C ATOM 792 C CYS A 54 12.968 -3.489 -12.357 1.00 0.00 C ATOM 793 O CYS A 54 13.919 -4.109 -12.832 1.00 0.00 O ATOM 794 CB CYS A 54 13.024 -1.233 -11.277 1.00 0.00 C ATOM 795 SG CYS A 54 11.341 -0.625 -11.620 1.00 0.00 S ATOM 0 H CYS A 54 14.893 -2.275 -10.043 1.00 0.00 H new ATOM 0 HA CYS A 54 12.286 -3.041 -10.381 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.415 -0.713 -10.403 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.670 -0.976 -12.116 1.00 0.00 H new ATOM 0 HG CYS A 54 11.375 0.660 -11.813 1.00 0.00 H new