USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 103:sc= 0.0487 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.718 K(o=-1.2,f=-4.6) USER MOD Set 1.3: A 55 CYS SG : rot 46:sc= 0.56 USER MOD Set 1.4: A 58 CYS SG : rot -43:sc= -2.48! USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -3.07! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.987 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.69! C(o=-8!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 133:sc= -1.27 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.03 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0412 K(o=-0.041,f=-0.65) USER MOD Single : A 37 ASN : amide:sc= -3.88! C(o=-3.9!,f=-3.1!) USER MOD Single : A 43 SER OG : rot -6:sc= 0.672! USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.992 X(o=-0.99,f=-1.3) USER MOD Single : A 54 SER OG : rot 180:sc= -0.193 USER MOD Single : A 60 LYS NZ :NH3+ -175:sc= -0.359 (180deg=-0.378) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.019 -15.877 0.790 1.00 0.00 N ATOM 144 CA GLY A 13 1.060 -15.417 1.777 1.00 0.00 C ATOM 145 C GLY A 13 1.494 -15.729 3.196 1.00 0.00 C ATOM 146 O GLY A 13 0.689 -16.173 4.015 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.922 -14.341 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.094 -15.883 1.585 1.00 0.00 H new ATOM 150 N SER A 14 2.770 -15.498 3.487 1.00 0.00 N ATOM 151 CA SER A 14 3.311 -15.762 4.815 1.00 0.00 C ATOM 152 C SER A 14 3.060 -14.582 5.749 1.00 0.00 C ATOM 153 O SER A 14 3.820 -13.615 5.764 1.00 0.00 O ATOM 154 CB SER A 14 4.811 -16.050 4.730 1.00 0.00 C ATOM 155 OG SER A 14 5.262 -16.749 5.877 1.00 0.00 O ATOM 0 H SER A 14 3.448 -15.129 2.821 1.00 0.00 H new ATOM 0 HA SER A 14 2.803 -16.637 5.220 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.022 -16.637 3.836 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.359 -15.113 4.632 1.00 0.00 H new ATOM 0 HG SER A 14 6.223 -16.922 5.797 1.00 0.00 H new ATOM 161 N GLY A 15 1.985 -14.670 6.528 1.00 0.00 N ATOM 162 CA GLY A 15 1.652 -13.604 7.454 1.00 0.00 C ATOM 163 C GLY A 15 2.008 -12.233 6.913 1.00 0.00 C ATOM 164 O GLY A 15 2.687 -11.451 7.581 1.00 0.00 O ATOM 0 H GLY A 15 1.340 -15.460 6.534 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.585 -13.638 7.674 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.177 -13.767 8.395 1.00 0.00 H new ATOM 168 N LEU A 16 1.552 -11.941 5.701 1.00 0.00 N ATOM 169 CA LEU A 16 1.827 -10.655 5.069 1.00 0.00 C ATOM 170 C LEU A 16 0.535 -9.888 4.809 1.00 0.00 C ATOM 171 O LEU A 16 0.561 -8.755 4.328 1.00 0.00 O ATOM 172 CB LEU A 16 2.584 -10.862 3.756 1.00 0.00 C ATOM 173 CG LEU A 16 2.134 -12.047 2.901 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.629 -12.010 2.688 1.00 0.00 C ATOM 175 CD2 LEU A 16 2.864 -12.049 1.566 1.00 0.00 C ATOM 0 H LEU A 16 0.990 -12.577 5.135 1.00 0.00 H new ATOM 0 HA LEU A 16 2.445 -10.068 5.749 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.492 -9.954 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.642 -10.987 3.986 1.00 0.00 H new ATOM 0 HG LEU A 16 2.383 -12.967 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.327 -12.861 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.124 -12.058 3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.356 -11.084 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.531 -12.899 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.647 -11.124 1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.938 -12.125 1.738 1.00 0.00 H new ATOM 187 N GLU A 17 -0.593 -10.512 5.132 1.00 0.00 N ATOM 188 CA GLU A 17 -1.895 -9.886 4.934 1.00 0.00 C ATOM 189 C GLU A 17 -1.847 -8.404 5.295 1.00 0.00 C ATOM 190 O GLU A 17 -1.219 -8.013 6.279 1.00 0.00 O ATOM 191 CB GLU A 17 -2.959 -10.593 5.777 1.00 0.00 C ATOM 192 CG GLU A 17 -2.690 -10.534 7.271 1.00 0.00 C ATOM 193 CD GLU A 17 -3.629 -11.418 8.069 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.245 -12.324 7.469 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.748 -11.204 9.293 1.00 0.00 O ATOM 0 H GLU A 17 -0.632 -11.450 5.532 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.157 -9.977 3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.930 -10.142 5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.021 -11.637 5.468 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.661 -10.837 7.463 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.788 -9.504 7.614 1.00 0.00 H new ATOM 202 N CYS A 18 -2.516 -7.584 4.491 1.00 0.00 N ATOM 203 CA CYS A 18 -2.549 -6.145 4.723 1.00 0.00 C ATOM 204 C CYS A 18 -3.044 -5.832 6.132 1.00 0.00 C ATOM 205 O CYS A 18 -4.088 -6.315 6.572 1.00 0.00 O ATOM 206 CB CYS A 18 -3.450 -5.462 3.691 1.00 0.00 C ATOM 207 SG CYS A 18 -4.131 -3.864 4.240 1.00 0.00 S ATOM 0 H CYS A 18 -3.042 -7.892 3.673 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.534 -5.762 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.881 -5.307 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.275 -6.131 3.445 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.034 -3.464 3.395 1.00 0.00 H new ATOM 212 N PRO A 19 -2.278 -5.005 6.858 1.00 0.00 N ATOM 213 CA PRO A 19 -2.619 -4.608 8.228 1.00 0.00 C ATOM 214 C PRO A 19 -3.834 -3.688 8.280 1.00 0.00 C ATOM 215 O PRO A 19 -4.594 -3.701 9.248 1.00 0.00 O ATOM 216 CB PRO A 19 -1.367 -3.868 8.704 1.00 0.00 C ATOM 217 CG PRO A 19 -0.725 -3.366 7.457 1.00 0.00 C ATOM 218 CD PRO A 19 -1.021 -4.392 6.398 1.00 0.00 C ATOM 0 HA PRO A 19 -2.886 -5.465 8.846 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.623 -3.048 9.375 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.699 -4.532 9.253 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.124 -2.391 7.178 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.350 -3.244 7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.133 -3.934 5.415 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.221 -5.128 6.317 1.00 0.00 H new ATOM 226 N VAL A 20 -4.010 -2.889 7.232 1.00 0.00 N ATOM 227 CA VAL A 20 -5.134 -1.963 7.158 1.00 0.00 C ATOM 228 C VAL A 20 -6.457 -2.684 7.390 1.00 0.00 C ATOM 229 O VAL A 20 -7.261 -2.275 8.228 1.00 0.00 O ATOM 230 CB VAL A 20 -5.184 -1.249 5.794 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.104 -0.040 5.857 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.785 -0.843 5.354 1.00 0.00 C ATOM 0 H VAL A 20 -3.389 -2.864 6.423 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.985 -1.222 7.943 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.586 -1.942 5.055 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.126 0.451 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.110 -0.362 6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.736 0.659 6.608 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.839 -0.340 4.389 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.353 -0.167 6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.159 -1.731 5.266 1.00 0.00 H new ATOM 242 N CYS A 21 -6.677 -3.761 6.643 1.00 0.00 N ATOM 243 CA CYS A 21 -7.902 -4.541 6.766 1.00 0.00 C ATOM 244 C CYS A 21 -7.636 -5.862 7.482 1.00 0.00 C ATOM 245 O CYS A 21 -8.546 -6.470 8.046 1.00 0.00 O ATOM 246 CB CYS A 21 -8.503 -4.808 5.385 1.00 0.00 C ATOM 247 SG CYS A 21 -7.305 -5.428 4.160 1.00 0.00 S ATOM 0 H CYS A 21 -6.022 -4.113 5.945 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.613 -3.964 7.358 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.311 -5.533 5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.947 -3.886 5.009 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.213 -4.725 4.226 1.00 0.00 H new ATOM 252 N LYS A 22 -6.383 -6.301 7.454 1.00 0.00 N ATOM 253 CA LYS A 22 -5.994 -7.549 8.101 1.00 0.00 C ATOM 254 C LYS A 22 -6.647 -8.744 7.413 1.00 0.00 C ATOM 255 O LYS A 22 -7.079 -9.690 8.071 1.00 0.00 O ATOM 256 CB LYS A 22 -6.384 -7.524 9.580 1.00 0.00 C ATOM 257 CG LYS A 22 -5.851 -6.314 10.329 1.00 0.00 C ATOM 258 CD LYS A 22 -4.489 -6.592 10.942 1.00 0.00 C ATOM 259 CE LYS A 22 -3.927 -5.359 11.633 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.011 -5.720 12.751 1.00 0.00 N ATOM 0 H LYS A 22 -5.618 -5.811 6.990 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.912 -7.650 8.019 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.471 -7.541 9.661 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.014 -8.430 10.060 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.778 -5.466 9.647 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.553 -6.032 11.114 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.572 -7.407 11.661 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.799 -6.921 10.165 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.391 -4.748 10.907 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.747 -4.752 12.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.649 -4.853 13.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.529 -6.282 13.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.215 -6.278 12.381 1.00 0.00 H new ATOM 274 N GLU A 23 -6.713 -8.694 6.086 1.00 0.00 N ATOM 275 CA GLU A 23 -7.313 -9.774 5.311 1.00 0.00 C ATOM 276 C GLU A 23 -6.237 -10.657 4.685 1.00 0.00 C ATOM 277 O GLU A 23 -5.862 -11.688 5.244 1.00 0.00 O ATOM 278 CB GLU A 23 -8.220 -9.204 4.218 1.00 0.00 C ATOM 279 CG GLU A 23 -9.465 -8.520 4.756 1.00 0.00 C ATOM 280 CD GLU A 23 -10.640 -9.468 4.891 1.00 0.00 C ATOM 281 OE1 GLU A 23 -11.024 -10.086 3.876 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.176 -9.592 6.013 1.00 0.00 O ATOM 0 H GLU A 23 -6.359 -7.918 5.526 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.911 -10.384 5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.652 -8.490 3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.519 -10.011 3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.243 -8.082 5.729 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.739 -7.700 4.093 1.00 0.00 H new ATOM 289 N ASP A 24 -5.745 -10.245 3.522 1.00 0.00 N ATOM 290 CA ASP A 24 -4.712 -10.997 2.819 1.00 0.00 C ATOM 291 C ASP A 24 -4.391 -10.353 1.474 1.00 0.00 C ATOM 292 O ASP A 24 -5.109 -9.466 1.012 1.00 0.00 O ATOM 293 CB ASP A 24 -5.157 -12.445 2.612 1.00 0.00 C ATOM 294 CG ASP A 24 -6.523 -12.544 1.962 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.509 -12.096 2.584 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.606 -13.070 0.832 1.00 0.00 O ATOM 0 H ASP A 24 -6.045 -9.394 3.046 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.810 -10.986 3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.425 -12.962 1.992 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.178 -12.957 3.574 1.00 0.00 H new ATOM 301 N TYR A 25 -3.309 -10.805 0.850 1.00 0.00 N ATOM 302 CA TYR A 25 -2.891 -10.271 -0.440 1.00 0.00 C ATOM 303 C TYR A 25 -3.304 -11.203 -1.575 1.00 0.00 C ATOM 304 O TYR A 25 -3.949 -12.226 -1.349 1.00 0.00 O ATOM 305 CB TYR A 25 -1.376 -10.062 -0.463 1.00 0.00 C ATOM 306 CG TYR A 25 -0.913 -8.896 0.380 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.629 -7.705 0.408 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.241 -8.984 1.150 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.209 -6.637 1.176 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.667 -7.921 1.922 1.00 0.00 C ATOM 311 CZ TYR A 25 -0.061 -6.750 1.932 1.00 0.00 C ATOM 312 OH TYR A 25 0.361 -5.688 2.699 1.00 0.00 O ATOM 0 H TYR A 25 -2.705 -11.541 1.217 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.386 -9.310 -0.584 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.887 -10.970 -0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.055 -9.905 -1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.529 -7.613 -0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.814 -9.899 1.144 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.776 -5.718 1.185 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.566 -8.006 2.515 1.00 0.00 H new ATOM 0 HH TYR A 25 1.032 -5.996 3.344 1.00 0.00 H new ATOM 322 N ALA A 26 -2.927 -10.841 -2.797 1.00 0.00 N ATOM 323 CA ALA A 26 -3.255 -11.644 -3.968 1.00 0.00 C ATOM 324 C ALA A 26 -2.355 -11.290 -5.147 1.00 0.00 C ATOM 325 O ALA A 26 -2.150 -10.115 -5.453 1.00 0.00 O ATOM 326 CB ALA A 26 -4.718 -11.458 -4.343 1.00 0.00 C ATOM 0 H ALA A 26 -2.394 -9.996 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.086 -12.691 -3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.949 -12.064 -5.219 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.349 -11.769 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.905 -10.408 -4.568 1.00 0.00 H new ATOM 332 N LEU A 27 -1.819 -12.313 -5.804 1.00 0.00 N ATOM 333 CA LEU A 27 -0.939 -12.109 -6.950 1.00 0.00 C ATOM 334 C LEU A 27 -1.420 -10.940 -7.804 1.00 0.00 C ATOM 335 O LEU A 27 -0.635 -10.075 -8.188 1.00 0.00 O ATOM 336 CB LEU A 27 -0.871 -13.381 -7.797 1.00 0.00 C ATOM 337 CG LEU A 27 -0.460 -14.656 -7.061 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.681 -15.361 -6.491 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.308 -15.585 -7.990 1.00 0.00 C ATOM 0 H LEU A 27 -1.978 -13.291 -5.563 1.00 0.00 H new ATOM 0 HA LEU A 27 0.058 -11.875 -6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.849 -13.545 -8.249 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.167 -13.213 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 27 0.194 -14.379 -6.234 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.369 -16.266 -5.971 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.190 -14.698 -5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.360 -15.625 -7.302 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.592 -16.487 -7.449 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.322 -15.854 -8.838 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.205 -15.080 -8.350 1.00 0.00 H new ATOM 351 N GLY A 28 -2.717 -10.922 -8.097 1.00 0.00 N ATOM 352 CA GLY A 28 -3.280 -9.854 -8.902 1.00 0.00 C ATOM 353 C GLY A 28 -3.507 -8.584 -8.105 1.00 0.00 C ATOM 354 O GLY A 28 -3.464 -7.484 -8.654 1.00 0.00 O ATOM 0 H GLY A 28 -3.387 -11.628 -7.791 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.611 -9.641 -9.736 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.227 -10.185 -9.329 1.00 0.00 H new ATOM 358 N GLU A 29 -3.750 -8.738 -6.807 1.00 0.00 N ATOM 359 CA GLU A 29 -3.986 -7.594 -5.935 1.00 0.00 C ATOM 360 C GLU A 29 -2.767 -6.677 -5.896 1.00 0.00 C ATOM 361 O GLU A 29 -1.683 -7.086 -5.481 1.00 0.00 O ATOM 362 CB GLU A 29 -4.329 -8.065 -4.520 1.00 0.00 C ATOM 363 CG GLU A 29 -5.810 -8.327 -4.307 1.00 0.00 C ATOM 364 CD GLU A 29 -6.094 -9.049 -3.004 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.316 -8.867 -2.044 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.092 -9.796 -2.945 1.00 0.00 O ATOM 0 H GLU A 29 -3.788 -9.642 -6.337 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.829 -7.032 -6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.773 -8.978 -4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.995 -7.313 -3.805 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.348 -7.379 -4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.193 -8.920 -5.137 1.00 0.00 H new ATOM 373 N SER A 30 -2.953 -5.436 -6.333 1.00 0.00 N ATOM 374 CA SER A 30 -1.868 -4.462 -6.353 1.00 0.00 C ATOM 375 C SER A 30 -1.448 -4.087 -4.934 1.00 0.00 C ATOM 376 O SER A 30 -2.150 -3.351 -4.241 1.00 0.00 O ATOM 377 CB SER A 30 -2.294 -3.208 -7.119 1.00 0.00 C ATOM 378 OG SER A 30 -1.178 -2.383 -7.408 1.00 0.00 O ATOM 0 H SER A 30 -3.845 -5.081 -6.678 1.00 0.00 H new ATOM 0 HA SER A 30 -1.015 -4.915 -6.858 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.788 -3.495 -8.047 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.021 -2.648 -6.531 1.00 0.00 H new ATOM 0 HG SER A 30 -1.476 -1.589 -7.899 1.00 0.00 H new ATOM 384 N VAL A 31 -0.297 -4.598 -4.510 1.00 0.00 N ATOM 385 CA VAL A 31 0.219 -4.317 -3.175 1.00 0.00 C ATOM 386 C VAL A 31 1.311 -3.255 -3.221 1.00 0.00 C ATOM 387 O VAL A 31 2.036 -3.137 -4.208 1.00 0.00 O ATOM 388 CB VAL A 31 0.782 -5.588 -2.512 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.291 -6.279 -1.684 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.345 -6.533 -3.564 1.00 0.00 C ATOM 0 H VAL A 31 0.296 -5.209 -5.071 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.618 -3.948 -2.583 1.00 0.00 H new ATOM 0 HB VAL A 31 1.593 -5.299 -1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.125 -7.175 -1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.643 -5.601 -0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.125 -6.557 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.739 -7.426 -3.078 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.554 -6.817 -4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.146 -6.034 -4.110 1.00 0.00 H new ATOM 400 N ARG A 32 1.423 -2.483 -2.144 1.00 0.00 N ATOM 401 CA ARG A 32 2.426 -1.429 -2.061 1.00 0.00 C ATOM 402 C ARG A 32 3.341 -1.642 -0.858 1.00 0.00 C ATOM 403 O ARG A 32 2.881 -1.999 0.226 1.00 0.00 O ATOM 404 CB ARG A 32 1.752 -0.059 -1.965 1.00 0.00 C ATOM 405 CG ARG A 32 2.563 0.967 -1.192 1.00 0.00 C ATOM 406 CD ARG A 32 2.330 2.374 -1.719 1.00 0.00 C ATOM 407 NE ARG A 32 3.197 3.353 -1.069 1.00 0.00 N ATOM 408 CZ ARG A 32 4.426 3.637 -1.485 1.00 0.00 C ATOM 409 NH1 ARG A 32 4.930 3.020 -2.545 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.154 4.540 -0.840 1.00 0.00 N ATOM 0 H ARG A 32 0.831 -2.568 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 32 3.030 -1.466 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.570 0.318 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.779 -0.175 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.295 0.924 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.623 0.722 -1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.506 2.392 -2.795 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.288 2.652 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 32 2.839 3.846 -0.251 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.374 2.325 -3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.874 3.240 -2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.770 5.017 -0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.098 4.757 -1.160 1.00 0.00 H new ATOM 424 N GLN A 33 4.636 -1.422 -1.059 1.00 0.00 N ATOM 425 CA GLN A 33 5.614 -1.592 0.009 1.00 0.00 C ATOM 426 C GLN A 33 6.077 -0.240 0.542 1.00 0.00 C ATOM 427 O GLN A 33 6.263 0.709 -0.220 1.00 0.00 O ATOM 428 CB GLN A 33 6.815 -2.394 -0.494 1.00 0.00 C ATOM 429 CG GLN A 33 7.757 -2.838 0.614 1.00 0.00 C ATOM 430 CD GLN A 33 8.374 -4.196 0.346 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.455 -4.639 -0.801 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.814 -4.866 1.404 1.00 0.00 N ATOM 0 H GLN A 33 5.032 -1.126 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 33 5.136 -2.139 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.456 -3.273 -1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.370 -1.790 -1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.550 -2.099 0.729 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.212 -2.871 1.558 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.727 -4.461 2.336 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.239 -5.785 1.285 1.00 0.00 H new ATOM 441 N LEU A 34 6.261 -0.160 1.855 1.00 0.00 N ATOM 442 CA LEU A 34 6.703 1.076 2.492 1.00 0.00 C ATOM 443 C LEU A 34 8.201 1.037 2.777 1.00 0.00 C ATOM 444 O LEU A 34 8.822 -0.026 2.821 1.00 0.00 O ATOM 445 CB LEU A 34 5.931 1.308 3.792 1.00 0.00 C ATOM 446 CG LEU A 34 4.516 1.869 3.640 1.00 0.00 C ATOM 447 CD1 LEU A 34 3.941 2.240 4.999 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.516 3.074 2.712 1.00 0.00 C ATOM 0 H LEU A 34 6.111 -0.936 2.500 1.00 0.00 H new ATOM 0 HA LEU A 34 6.504 1.900 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.870 0.361 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.507 1.992 4.416 1.00 0.00 H new ATOM 0 HG LEU A 34 3.885 1.097 3.199 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.934 2.637 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.904 1.354 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.572 2.995 5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.501 3.459 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.161 3.850 3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.886 2.777 1.730 1.00 0.00 H new ATOM 460 N PRO A 35 8.797 2.222 2.979 1.00 0.00 N ATOM 461 CA PRO A 35 10.228 2.349 3.267 1.00 0.00 C ATOM 462 C PRO A 35 10.591 1.820 4.651 1.00 0.00 C ATOM 463 O PRO A 35 11.732 1.946 5.096 1.00 0.00 O ATOM 464 CB PRO A 35 10.473 3.858 3.190 1.00 0.00 C ATOM 465 CG PRO A 35 9.150 4.472 3.495 1.00 0.00 C ATOM 466 CD PRO A 35 8.118 3.528 2.942 1.00 0.00 C ATOM 0 HA PRO A 35 10.836 1.769 2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.231 4.173 3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.828 4.152 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.020 4.606 4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.062 5.458 3.038 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.210 3.526 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.826 3.801 1.928 1.00 0.00 H new ATOM 474 N CYS A 36 9.612 1.228 5.328 1.00 0.00 N ATOM 475 CA CYS A 36 9.827 0.680 6.662 1.00 0.00 C ATOM 476 C CYS A 36 9.725 -0.842 6.647 1.00 0.00 C ATOM 477 O CYS A 36 9.678 -1.481 7.697 1.00 0.00 O ATOM 478 CB CYS A 36 8.809 1.262 7.645 1.00 0.00 C ATOM 479 SG CYS A 36 7.079 1.121 7.094 1.00 0.00 S ATOM 0 H CYS A 36 8.662 1.116 4.974 1.00 0.00 H new ATOM 0 HA CYS A 36 10.831 0.956 6.984 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.916 0.756 8.604 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.041 2.314 7.812 1.00 0.00 H new ATOM 0 HG CYS A 36 6.496 0.154 7.738 1.00 0.00 H new ATOM 484 N ASN A 37 9.690 -1.416 5.449 1.00 0.00 N ATOM 485 CA ASN A 37 9.593 -2.863 5.297 1.00 0.00 C ATOM 486 C ASN A 37 8.180 -3.349 5.606 1.00 0.00 C ATOM 487 O ASN A 37 7.990 -4.445 6.134 1.00 0.00 O ATOM 488 CB ASN A 37 10.597 -3.562 6.216 1.00 0.00 C ATOM 489 CG ASN A 37 11.815 -2.705 6.499 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.574 -2.365 5.591 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.008 -2.351 7.764 1.00 0.00 N ATOM 0 H ASN A 37 9.727 -0.901 4.569 1.00 0.00 H new ATOM 0 HA ASN A 37 9.825 -3.111 4.261 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.109 -3.816 7.157 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.914 -4.499 5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.811 -1.774 8.015 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.353 -2.656 8.484 1.00 0.00 H new ATOM 498 N HIS A 38 7.191 -2.525 5.274 1.00 0.00 N ATOM 499 CA HIS A 38 5.794 -2.871 5.514 1.00 0.00 C ATOM 500 C HIS A 38 4.967 -2.708 4.243 1.00 0.00 C ATOM 501 O HIS A 38 4.986 -1.653 3.608 1.00 0.00 O ATOM 502 CB HIS A 38 5.216 -1.998 6.629 1.00 0.00 C ATOM 503 CG HIS A 38 5.699 -2.374 7.996 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.073 -1.444 8.943 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.867 -3.586 8.573 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.452 -2.069 10.044 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.335 -3.369 9.846 1.00 0.00 N ATOM 0 H HIS A 38 7.331 -1.613 4.838 1.00 0.00 H new ATOM 0 HA HIS A 38 5.751 -3.916 5.821 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.475 -0.957 6.435 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.128 -2.066 6.606 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.670 -4.545 8.118 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.798 -1.597 10.951 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.556 -4.095 10.528 1.00 0.00 H new ATOM 515 N LEU A 39 4.242 -3.759 3.876 1.00 0.00 N ATOM 516 CA LEU A 39 3.408 -3.733 2.679 1.00 0.00 C ATOM 517 C LEU A 39 1.959 -3.417 3.033 1.00 0.00 C ATOM 518 O LEU A 39 1.527 -3.620 4.167 1.00 0.00 O ATOM 519 CB LEU A 39 3.487 -5.075 1.950 1.00 0.00 C ATOM 520 CG LEU A 39 4.714 -5.286 1.062 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.102 -6.756 1.028 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.450 -4.770 -0.345 1.00 0.00 C ATOM 0 H LEU A 39 4.215 -4.640 4.390 1.00 0.00 H new ATOM 0 HA LEU A 39 3.781 -2.948 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.460 -5.872 2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.594 -5.184 1.334 1.00 0.00 H new ATOM 0 HG LEU A 39 5.545 -4.721 1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.977 -6.887 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.334 -7.094 2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.273 -7.342 0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.334 -4.929 -0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.605 -5.306 -0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.222 -3.705 -0.305 1.00 0.00 H new ATOM 534 N PHE A 40 1.211 -2.921 2.053 1.00 0.00 N ATOM 535 CA PHE A 40 -0.192 -2.578 2.259 1.00 0.00 C ATOM 536 C PHE A 40 -0.943 -2.537 0.932 1.00 0.00 C ATOM 537 O PHE A 40 -0.395 -2.126 -0.092 1.00 0.00 O ATOM 538 CB PHE A 40 -0.309 -1.227 2.967 1.00 0.00 C ATOM 539 CG PHE A 40 0.539 -1.121 4.202 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.912 -0.958 4.104 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.036 -1.184 5.461 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.695 -0.861 5.239 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.742 -1.088 6.600 1.00 0.00 C ATOM 544 CZ PHE A 40 2.109 -0.925 6.488 1.00 0.00 C ATOM 0 H PHE A 40 1.553 -2.747 1.108 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.641 -3.349 2.885 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.025 -0.436 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.351 -1.056 3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.375 -0.906 3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.105 -1.310 5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.764 -0.735 5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.282 -1.140 7.576 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.719 -0.848 7.376 1.00 0.00 H new ATOM 554 N HIS A 41 -2.201 -2.966 0.957 1.00 0.00 N ATOM 555 CA HIS A 41 -3.028 -2.979 -0.244 1.00 0.00 C ATOM 556 C HIS A 41 -2.987 -1.625 -0.946 1.00 0.00 C ATOM 557 O HIS A 41 -3.074 -0.578 -0.304 1.00 0.00 O ATOM 558 CB HIS A 41 -4.472 -3.338 0.110 1.00 0.00 C ATOM 559 CG HIS A 41 -4.674 -4.795 0.392 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.388 -5.260 1.476 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.252 -5.894 -0.278 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.395 -6.581 1.463 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.713 -6.990 0.408 1.00 0.00 N ATOM 0 H HIS A 41 -2.670 -3.309 1.796 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.629 -3.733 -0.922 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.778 -2.761 0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.124 -3.041 -0.712 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.663 -5.906 -1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.876 -7.218 2.191 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.555 -7.963 0.146 1.00 0.00 H new ATOM 571 N ASP A 42 -2.852 -1.653 -2.268 1.00 0.00 N ATOM 572 CA ASP A 42 -2.799 -0.429 -3.057 1.00 0.00 C ATOM 573 C ASP A 42 -4.108 0.348 -2.945 1.00 0.00 C ATOM 574 O ASP A 42 -4.228 1.458 -3.462 1.00 0.00 O ATOM 575 CB ASP A 42 -2.509 -0.754 -4.524 1.00 0.00 C ATOM 576 CG ASP A 42 -2.485 0.484 -5.398 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.781 1.451 -5.037 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.170 0.487 -6.442 1.00 0.00 O ATOM 0 H ASP A 42 -2.777 -2.511 -2.815 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.994 0.192 -2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.549 -1.265 -4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.266 -1.444 -4.897 1.00 0.00 H new ATOM 583 N SER A 43 -5.085 -0.245 -2.267 1.00 0.00 N ATOM 584 CA SER A 43 -6.387 0.388 -2.091 1.00 0.00 C ATOM 585 C SER A 43 -6.636 0.717 -0.622 1.00 0.00 C ATOM 586 O SER A 43 -7.644 1.334 -0.274 1.00 0.00 O ATOM 587 CB SER A 43 -7.497 -0.523 -2.617 1.00 0.00 C ATOM 588 OG SER A 43 -8.773 -0.056 -2.217 1.00 0.00 O ATOM 0 H SER A 43 -5.000 -1.163 -1.830 1.00 0.00 H new ATOM 0 HA SER A 43 -6.391 1.318 -2.660 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.448 -0.570 -3.705 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.345 -1.537 -2.247 1.00 0.00 H new ATOM 0 HG SER A 43 -8.667 0.699 -1.601 1.00 0.00 H new ATOM 594 N CYS A 44 -5.712 0.300 0.237 1.00 0.00 N ATOM 595 CA CYS A 44 -5.830 0.548 1.668 1.00 0.00 C ATOM 596 C CYS A 44 -4.820 1.597 2.124 1.00 0.00 C ATOM 597 O CYS A 44 -5.090 2.379 3.035 1.00 0.00 O ATOM 598 CB CYS A 44 -5.621 -0.750 2.451 1.00 0.00 C ATOM 599 SG CYS A 44 -6.926 -1.994 2.189 1.00 0.00 S ATOM 0 H CYS A 44 -4.872 -0.212 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.834 0.926 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.661 -1.181 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.565 -0.516 3.514 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.382 -3.151 1.956 1.00 0.00 H new ATOM 604 N ILE A 45 -3.656 1.607 1.483 1.00 0.00 N ATOM 605 CA ILE A 45 -2.606 2.560 1.821 1.00 0.00 C ATOM 606 C ILE A 45 -2.773 3.860 1.042 1.00 0.00 C ATOM 607 O ILE A 45 -2.684 4.951 1.606 1.00 0.00 O ATOM 608 CB ILE A 45 -1.207 1.981 1.538 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.187 2.549 2.527 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.789 2.281 0.107 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.547 2.301 3.975 1.00 0.00 C ATOM 0 H ILE A 45 -3.416 0.966 0.727 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.696 2.764 2.888 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.245 0.899 1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.789 2.109 2.323 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.093 3.622 2.363 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.202 1.865 -0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.505 1.833 -0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.764 3.360 -0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.220 2.731 4.619 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.508 2.765 4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.613 1.228 4.155 1.00 0.00 H new ATOM 623 N VAL A 46 -3.017 3.737 -0.259 1.00 0.00 N ATOM 624 CA VAL A 46 -3.200 4.902 -1.116 1.00 0.00 C ATOM 625 C VAL A 46 -4.025 5.976 -0.416 1.00 0.00 C ATOM 626 O VAL A 46 -3.592 7.116 -0.248 1.00 0.00 O ATOM 627 CB VAL A 46 -3.889 4.522 -2.440 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.771 5.661 -2.929 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.854 4.150 -3.492 1.00 0.00 C ATOM 0 H VAL A 46 -3.092 2.842 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.206 5.295 -1.332 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.523 3.653 -2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.250 5.374 -3.865 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.535 5.876 -2.182 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.161 6.550 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.359 3.884 -4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.193 4.999 -3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.268 3.300 -3.142 1.00 0.00 H new ATOM 639 N PRO A 47 -5.244 5.605 0.003 1.00 0.00 N ATOM 640 CA PRO A 47 -6.156 6.522 0.693 1.00 0.00 C ATOM 641 C PRO A 47 -5.673 6.873 2.096 1.00 0.00 C ATOM 642 O PRO A 47 -6.148 7.833 2.704 1.00 0.00 O ATOM 643 CB PRO A 47 -7.467 5.734 0.760 1.00 0.00 C ATOM 644 CG PRO A 47 -7.053 4.304 0.703 1.00 0.00 C ATOM 645 CD PRO A 47 -5.826 4.263 -0.164 1.00 0.00 C ATOM 0 HA PRO A 47 -6.243 7.477 0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.013 5.952 1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.125 5.989 -0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.839 3.920 1.700 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.847 3.684 0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.135 3.483 0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.077 4.061 -1.205 1.00 0.00 H new ATOM 653 N TRP A 48 -4.727 6.091 2.604 1.00 0.00 N ATOM 654 CA TRP A 48 -4.180 6.321 3.936 1.00 0.00 C ATOM 655 C TRP A 48 -3.100 7.396 3.903 1.00 0.00 C ATOM 656 O TRP A 48 -3.205 8.417 4.583 1.00 0.00 O ATOM 657 CB TRP A 48 -3.607 5.022 4.505 1.00 0.00 C ATOM 658 CG TRP A 48 -2.980 5.191 5.856 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.650 5.338 6.130 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.658 5.229 7.117 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.460 5.464 7.485 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.676 5.401 8.112 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.998 5.135 7.501 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.995 5.481 9.465 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.312 5.214 8.845 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.315 5.386 9.813 1.00 0.00 C ATOM 0 H TRP A 48 -4.323 5.293 2.114 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.989 6.666 4.580 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.403 4.281 4.572 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.862 4.628 3.813 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.863 5.353 5.390 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.560 5.585 7.949 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.774 5.003 6.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.228 5.613 10.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.344 5.142 9.154 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.593 5.445 10.855 1.00 0.00 H new ATOM 677 N LEU A 49 -2.062 7.161 3.108 1.00 0.00 N ATOM 678 CA LEU A 49 -0.961 8.111 2.986 1.00 0.00 C ATOM 679 C LEU A 49 -1.471 9.484 2.562 1.00 0.00 C ATOM 680 O LEU A 49 -0.893 10.509 2.921 1.00 0.00 O ATOM 681 CB LEU A 49 0.068 7.602 1.975 1.00 0.00 C ATOM 682 CG LEU A 49 0.445 6.124 2.087 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.454 5.748 1.013 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.998 5.819 3.472 1.00 0.00 C ATOM 0 H LEU A 49 -1.959 6.321 2.538 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.486 8.206 3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.318 7.783 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.975 8.197 2.080 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.454 5.526 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.711 4.693 1.108 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.022 5.929 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.353 6.352 1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.261 4.763 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.886 6.425 3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.243 6.050 4.224 1.00 0.00 H new ATOM 696 N GLU A 50 -2.559 9.496 1.797 1.00 0.00 N ATOM 697 CA GLU A 50 -3.147 10.744 1.326 1.00 0.00 C ATOM 698 C GLU A 50 -3.853 11.477 2.464 1.00 0.00 C ATOM 699 O GLU A 50 -4.349 12.588 2.285 1.00 0.00 O ATOM 700 CB GLU A 50 -4.136 10.471 0.190 1.00 0.00 C ATOM 701 CG GLU A 50 -3.467 10.125 -1.129 1.00 0.00 C ATOM 702 CD GLU A 50 -3.189 11.348 -1.981 1.00 0.00 C ATOM 703 OE1 GLU A 50 -4.155 11.929 -2.518 1.00 0.00 O ATOM 704 OE2 GLU A 50 -2.006 11.725 -2.110 1.00 0.00 O ATOM 0 H GLU A 50 -3.050 8.656 1.491 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.342 11.377 0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.793 9.651 0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.766 11.349 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.530 9.604 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.103 9.436 -1.685 1.00 0.00 H new ATOM 711 N GLN A 51 -3.892 10.844 3.632 1.00 0.00 N ATOM 712 CA GLN A 51 -4.538 11.435 4.798 1.00 0.00 C ATOM 713 C GLN A 51 -3.538 11.630 5.933 1.00 0.00 C ATOM 714 O GLN A 51 -3.536 12.665 6.602 1.00 0.00 O ATOM 715 CB GLN A 51 -5.696 10.553 5.268 1.00 0.00 C ATOM 716 CG GLN A 51 -6.992 10.797 4.513 1.00 0.00 C ATOM 717 CD GLN A 51 -8.220 10.530 5.360 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.879 9.500 5.213 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.536 11.459 6.255 1.00 0.00 N ATOM 0 H GLN A 51 -3.485 9.923 3.796 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.928 12.411 4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.413 9.506 5.158 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.866 10.727 6.331 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.015 11.829 4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.019 10.159 3.630 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.962 12.298 6.344 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.352 11.334 6.854 1.00 0.00 H new ATOM 728 N HIS A 52 -2.689 10.630 6.146 1.00 0.00 N ATOM 729 CA HIS A 52 -1.684 10.692 7.201 1.00 0.00 C ATOM 730 C HIS A 52 -0.282 10.807 6.609 1.00 0.00 C ATOM 731 O HIS A 52 0.599 11.438 7.194 1.00 0.00 O ATOM 732 CB HIS A 52 -1.773 9.453 8.093 1.00 0.00 C ATOM 733 CG HIS A 52 -3.175 9.088 8.473 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.747 9.448 9.674 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.121 8.392 7.800 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.984 8.988 9.726 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.236 8.344 8.601 1.00 0.00 N ATOM 0 H HIS A 52 -2.677 9.767 5.602 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.879 11.579 7.804 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.314 8.610 7.577 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.193 9.626 8.999 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.018 7.956 6.817 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.672 9.117 10.548 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.116 7.885 8.365 1.00 0.00 H new ATOM 745 N ASP A 53 -0.083 10.195 5.447 1.00 0.00 N ATOM 746 CA ASP A 53 1.211 10.229 4.776 1.00 0.00 C ATOM 747 C ASP A 53 2.264 9.481 5.588 1.00 0.00 C ATOM 748 O ASP A 53 3.427 9.883 5.635 1.00 0.00 O ATOM 749 CB ASP A 53 1.655 11.676 4.552 1.00 0.00 C ATOM 750 CG ASP A 53 2.523 11.830 3.319 1.00 0.00 C ATOM 751 OD1 ASP A 53 2.143 11.296 2.256 1.00 0.00 O ATOM 752 OD2 ASP A 53 3.583 12.484 3.417 1.00 0.00 O ATOM 0 H ASP A 53 -0.802 9.669 4.950 1.00 0.00 H new ATOM 0 HA ASP A 53 1.105 9.736 3.810 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.775 12.312 4.455 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.205 12.024 5.426 1.00 0.00 H new ATOM 757 N SER A 54 1.848 8.392 6.227 1.00 0.00 N ATOM 758 CA SER A 54 2.754 7.591 7.041 1.00 0.00 C ATOM 759 C SER A 54 2.291 6.138 7.100 1.00 0.00 C ATOM 760 O SER A 54 1.276 5.774 6.506 1.00 0.00 O ATOM 761 CB SER A 54 2.847 8.166 8.456 1.00 0.00 C ATOM 762 OG SER A 54 3.041 9.570 8.424 1.00 0.00 O ATOM 0 H SER A 54 0.889 8.045 6.197 1.00 0.00 H new ATOM 0 HA SER A 54 3.741 7.622 6.579 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.935 7.934 9.007 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.671 7.694 8.990 1.00 0.00 H new ATOM 0 HG SER A 54 3.096 9.914 9.340 1.00 0.00 H new ATOM 768 N CYS A 55 3.042 5.313 7.821 1.00 0.00 N ATOM 769 CA CYS A 55 2.711 3.900 7.959 1.00 0.00 C ATOM 770 C CYS A 55 1.671 3.689 9.056 1.00 0.00 C ATOM 771 O CYS A 55 1.857 4.087 10.206 1.00 0.00 O ATOM 772 CB CYS A 55 3.970 3.088 8.271 1.00 0.00 C ATOM 773 SG CYS A 55 3.677 1.297 8.437 1.00 0.00 S ATOM 0 H CYS A 55 3.885 5.599 8.319 1.00 0.00 H new ATOM 0 HA CYS A 55 2.290 3.557 7.014 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.702 3.254 7.480 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.410 3.461 9.196 1.00 0.00 H new ATOM 0 HG CYS A 55 2.918 0.889 7.463 1.00 0.00 H new ATOM 778 N PRO A 56 0.550 3.048 8.693 1.00 0.00 N ATOM 779 CA PRO A 56 -0.541 2.769 9.632 1.00 0.00 C ATOM 780 C PRO A 56 -0.159 1.719 10.669 1.00 0.00 C ATOM 781 O PRO A 56 -0.986 1.304 11.480 1.00 0.00 O ATOM 782 CB PRO A 56 -1.660 2.246 8.728 1.00 0.00 C ATOM 783 CG PRO A 56 -0.958 1.690 7.538 1.00 0.00 C ATOM 784 CD PRO A 56 0.262 2.546 7.339 1.00 0.00 C ATOM 0 HA PRO A 56 -0.818 3.651 10.210 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.251 1.481 9.232 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.346 3.044 8.445 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.681 0.648 7.700 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.601 1.716 6.658 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.096 1.970 6.938 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.072 3.361 6.640 1.00 0.00 H new ATOM 792 N VAL A 57 1.100 1.293 10.637 1.00 0.00 N ATOM 793 CA VAL A 57 1.592 0.291 11.576 1.00 0.00 C ATOM 794 C VAL A 57 2.644 0.882 12.508 1.00 0.00 C ATOM 795 O VAL A 57 2.455 0.931 13.723 1.00 0.00 O ATOM 796 CB VAL A 57 2.196 -0.920 10.840 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.796 -1.903 11.832 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.142 -1.597 9.976 1.00 0.00 C ATOM 0 H VAL A 57 1.798 1.626 9.971 1.00 0.00 H new ATOM 0 HA VAL A 57 0.735 -0.041 12.163 1.00 0.00 H new ATOM 0 HB VAL A 57 2.995 -0.566 10.188 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.218 -2.752 11.293 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.582 -1.409 12.404 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.019 -2.254 12.511 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.585 -2.450 9.463 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.320 -1.939 10.605 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.764 -0.887 9.240 1.00 0.00 H new ATOM 808 N CYS A 58 3.754 1.330 11.930 1.00 0.00 N ATOM 809 CA CYS A 58 4.837 1.918 12.707 1.00 0.00 C ATOM 810 C CYS A 58 4.896 3.429 12.502 1.00 0.00 C ATOM 811 O CYS A 58 5.570 4.141 13.247 1.00 0.00 O ATOM 812 CB CYS A 58 6.175 1.287 12.316 1.00 0.00 C ATOM 813 SG CYS A 58 6.694 1.645 10.607 1.00 0.00 S ATOM 0 H CYS A 58 3.926 1.297 10.925 1.00 0.00 H new ATOM 0 HA CYS A 58 4.643 1.719 13.761 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.946 1.642 13.000 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.107 0.207 12.445 1.00 0.00 H new ATOM 0 HG CYS A 58 5.672 1.534 9.811 1.00 0.00 H new ATOM 818 N ARG A 59 4.186 3.912 11.488 1.00 0.00 N ATOM 819 CA ARG A 59 4.157 5.337 11.185 1.00 0.00 C ATOM 820 C ARG A 59 5.555 5.850 10.851 1.00 0.00 C ATOM 821 O ARG A 59 5.917 6.973 11.201 1.00 0.00 O ATOM 822 CB ARG A 59 3.584 6.121 12.367 1.00 0.00 C ATOM 823 CG ARG A 59 2.180 5.691 12.759 1.00 0.00 C ATOM 824 CD ARG A 59 1.142 6.221 11.781 1.00 0.00 C ATOM 825 NE ARG A 59 0.645 7.537 12.171 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.136 7.745 13.225 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.507 6.728 13.991 1.00 0.00 N ATOM 828 NH2 ARG A 59 -0.548 8.973 13.515 1.00 0.00 N ATOM 0 H ARG A 59 3.623 3.336 10.862 1.00 0.00 H new ATOM 0 HA ARG A 59 3.516 5.485 10.316 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.245 6.002 13.226 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.574 7.182 12.118 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.128 4.603 12.793 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.954 6.052 13.762 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.579 6.279 10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.308 5.521 11.723 1.00 0.00 H new ATOM 0 HE ARG A 59 0.912 8.341 11.603 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.193 5.783 13.771 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.107 6.891 14.800 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.265 9.758 12.928 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.148 9.132 14.325 1.00 0.00 H new ATOM 842 N LYS A 60 6.338 5.018 10.171 1.00 0.00 N ATOM 843 CA LYS A 60 7.696 5.386 9.788 1.00 0.00 C ATOM 844 C LYS A 60 7.690 6.581 8.841 1.00 0.00 C ATOM 845 O LYS A 60 7.308 6.460 7.677 1.00 0.00 O ATOM 846 CB LYS A 60 8.400 4.199 9.125 1.00 0.00 C ATOM 847 CG LYS A 60 9.194 3.343 10.096 1.00 0.00 C ATOM 848 CD LYS A 60 10.655 3.760 10.142 1.00 0.00 C ATOM 849 CE LYS A 60 11.389 3.358 8.872 1.00 0.00 C ATOM 850 NZ LYS A 60 11.975 1.993 8.979 1.00 0.00 N ATOM 0 H LYS A 60 6.055 4.084 9.874 1.00 0.00 H new ATOM 0 HA LYS A 60 8.239 5.664 10.691 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.655 3.576 8.630 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.070 4.571 8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.760 3.424 11.093 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.123 2.296 9.802 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.722 4.840 10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.139 3.301 11.004 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.700 3.392 8.028 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.181 4.078 8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.538 1.789 8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.586 1.943 9.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.211 1.293 9.065 1.00 0.00 H new ATOM 864 N SER A 61 8.116 7.734 9.347 1.00 0.00 N ATOM 865 CA SER A 61 8.157 8.952 8.546 1.00 0.00 C ATOM 866 C SER A 61 8.484 8.633 7.090 1.00 0.00 C ATOM 867 O SER A 61 9.539 8.075 6.785 1.00 0.00 O ATOM 868 CB SER A 61 9.194 9.924 9.112 1.00 0.00 C ATOM 869 OG SER A 61 9.310 11.077 8.296 1.00 0.00 O ATOM 0 H SER A 61 8.438 7.850 10.308 1.00 0.00 H new ATOM 0 HA SER A 61 7.172 9.418 8.586 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.909 10.217 10.123 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.161 9.427 9.185 1.00 0.00 H new ATOM 0 HG SER A 61 9.978 11.683 8.680 1.00 0.00 H new ATOM 875 N LEU A 62 7.571 8.992 6.194 1.00 0.00 N ATOM 876 CA LEU A 62 7.759 8.746 4.769 1.00 0.00 C ATOM 877 C LEU A 62 8.177 10.022 4.046 1.00 0.00 C ATOM 878 O LEU A 62 8.494 10.000 2.856 1.00 0.00 O ATOM 879 CB LEU A 62 6.473 8.195 4.152 1.00 0.00 C ATOM 880 CG LEU A 62 5.791 7.063 4.921 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.403 6.795 4.358 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.639 5.800 4.876 1.00 0.00 C ATOM 0 H LEU A 62 6.693 9.455 6.430 1.00 0.00 H new ATOM 0 HA LEU A 62 8.554 8.009 4.655 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.763 9.016 4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.699 7.840 3.147 1.00 0.00 H new ATOM 0 HG LEU A 62 5.686 7.369 5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.933 5.986 4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.796 7.696 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.485 6.510 3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.138 5.005 5.429 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.776 5.491 3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.611 5.998 5.327 1.00 0.00 H new