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 106:sc= -0.0154 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.662 K(o=-2,f=-5.5) USER MOD Set 1.3: A 55 CYS SG : rot 39:sc= 0.272 USER MOD Set 1.4: A 58 CYS SG : rot -46:sc= -2.92! USER MOD Set 2.1: A 18 CYS SG : rot -172:sc= -2.48! USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= 0.977 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.68! C(o=-7.4!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.24 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= -1.59 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0365 K(o=-0.036,f=-0.62) USER MOD Single : A 37 ASN : amide:sc= -2.68! C(o=-2.7!,f=-3.4!) USER MOD Single : A 43 SER OG : rot -28:sc= 0.373 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.947 K(o=-0.95,f=-2.1) USER MOD Single : A 54 SER OG : rot 180:sc= -0.413 USER MOD Single : A 60 LYS NZ :NH3+ 158:sc= -0.0429 (180deg=-0.292) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 3.428 -15.102 0.666 1.00 0.00 N ATOM 144 CA GLY A 13 2.149 -15.290 1.327 1.00 0.00 C ATOM 145 C GLY A 13 2.301 -15.768 2.757 1.00 0.00 C ATOM 146 O GLY A 13 1.580 -16.663 3.200 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.597 -14.350 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.556 -16.013 0.766 1.00 0.00 H new ATOM 150 N SER A 14 3.241 -15.172 3.482 1.00 0.00 N ATOM 151 CA SER A 14 3.489 -15.545 4.870 1.00 0.00 C ATOM 152 C SER A 14 3.156 -14.392 5.811 1.00 0.00 C ATOM 153 O SER A 14 3.863 -13.386 5.853 1.00 0.00 O ATOM 154 CB SER A 14 4.949 -15.964 5.055 1.00 0.00 C ATOM 155 OG SER A 14 5.119 -17.347 4.799 1.00 0.00 O ATOM 0 H SER A 14 3.844 -14.428 3.131 1.00 0.00 H new ATOM 0 HA SER A 14 2.843 -16.388 5.114 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.584 -15.386 4.384 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.270 -15.737 6.072 1.00 0.00 H new ATOM 0 HG SER A 14 6.061 -17.589 4.922 1.00 0.00 H new ATOM 161 N GLY A 15 2.072 -14.546 6.567 1.00 0.00 N ATOM 162 CA GLY A 15 1.663 -13.510 7.497 1.00 0.00 C ATOM 163 C GLY A 15 1.964 -12.117 6.982 1.00 0.00 C ATOM 164 O GLY A 15 2.417 -11.253 7.735 1.00 0.00 O ATOM 0 H GLY A 15 1.471 -15.370 6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.594 -13.600 7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.172 -13.660 8.449 1.00 0.00 H new ATOM 168 N LEU A 16 1.713 -11.896 5.697 1.00 0.00 N ATOM 169 CA LEU A 16 1.961 -10.597 5.081 1.00 0.00 C ATOM 170 C LEU A 16 0.652 -9.857 4.826 1.00 0.00 C ATOM 171 O LEU A 16 0.653 -8.718 4.358 1.00 0.00 O ATOM 172 CB LEU A 16 2.726 -10.771 3.768 1.00 0.00 C ATOM 173 CG LEU A 16 2.317 -11.966 2.906 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.806 -12.013 2.740 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.002 -11.905 1.549 1.00 0.00 C ATOM 0 H LEU A 16 1.338 -12.599 5.061 1.00 0.00 H new ATOM 0 HA LEU A 16 2.564 -10.005 5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.604 -9.863 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.788 -10.861 3.998 1.00 0.00 H new ATOM 0 HG LEU A 16 2.635 -12.878 3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.534 -12.870 2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.335 -12.106 3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.464 -11.097 2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.699 -12.763 0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.715 -10.986 1.038 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.083 -11.922 1.686 1.00 0.00 H new ATOM 187 N GLU A 17 -0.463 -10.510 5.139 1.00 0.00 N ATOM 188 CA GLU A 17 -1.779 -9.912 4.944 1.00 0.00 C ATOM 189 C GLU A 17 -1.756 -8.426 5.288 1.00 0.00 C ATOM 190 O GLU A 17 -1.117 -8.009 6.254 1.00 0.00 O ATOM 191 CB GLU A 17 -2.821 -10.630 5.804 1.00 0.00 C ATOM 192 CG GLU A 17 -2.450 -10.706 7.275 1.00 0.00 C ATOM 193 CD GLU A 17 -3.245 -11.758 8.024 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.373 -12.069 7.589 1.00 0.00 O ATOM 195 OE2 GLU A 17 -2.739 -12.269 9.045 1.00 0.00 O ATOM 0 H GLU A 17 -0.481 -11.453 5.528 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.048 -10.020 3.893 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.777 -10.116 5.705 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.961 -11.641 5.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.386 -10.926 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.615 -9.733 7.738 1.00 0.00 H new ATOM 202 N CYS A 18 -2.459 -7.630 4.489 1.00 0.00 N ATOM 203 CA CYS A 18 -2.521 -6.189 4.706 1.00 0.00 C ATOM 204 C CYS A 18 -3.012 -5.872 6.115 1.00 0.00 C ATOM 205 O CYS A 18 -4.058 -6.347 6.557 1.00 0.00 O ATOM 206 CB CYS A 18 -3.442 -5.536 3.674 1.00 0.00 C ATOM 207 SG CYS A 18 -4.067 -3.897 4.167 1.00 0.00 S ATOM 0 H CYS A 18 -2.994 -7.959 3.685 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.515 -5.786 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.903 -5.439 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.290 -6.196 3.490 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.969 -3.503 3.318 1.00 0.00 H new ATOM 212 N PRO A 19 -2.239 -5.048 6.839 1.00 0.00 N ATOM 213 CA PRO A 19 -2.575 -4.648 8.209 1.00 0.00 C ATOM 214 C PRO A 19 -3.783 -3.719 8.262 1.00 0.00 C ATOM 215 O PRO A 19 -4.545 -3.730 9.229 1.00 0.00 O ATOM 216 CB PRO A 19 -1.317 -3.916 8.683 1.00 0.00 C ATOM 217 CG PRO A 19 -0.674 -3.420 7.434 1.00 0.00 C ATOM 218 CD PRO A 19 -0.978 -4.444 6.376 1.00 0.00 C ATOM 0 HA PRO A 19 -2.847 -5.503 8.828 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.566 -3.094 9.353 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.653 -4.584 9.232 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.067 -2.442 7.155 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.402 -3.305 7.568 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.089 -3.986 5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.183 -5.186 6.294 1.00 0.00 H new ATOM 226 N VAL A 20 -3.954 -2.917 7.215 1.00 0.00 N ATOM 227 CA VAL A 20 -5.071 -1.983 7.142 1.00 0.00 C ATOM 228 C VAL A 20 -6.398 -2.695 7.378 1.00 0.00 C ATOM 229 O VAL A 20 -7.215 -2.257 8.188 1.00 0.00 O ATOM 230 CB VAL A 20 -5.118 -1.271 5.777 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.044 -0.065 5.836 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.719 -0.859 5.343 1.00 0.00 C ATOM 0 H VAL A 20 -3.333 -2.896 6.406 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.916 -1.241 7.925 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.513 -1.967 5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.065 0.426 4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.050 -0.391 6.099 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.681 0.636 6.588 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.771 -0.357 4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.294 -0.180 6.082 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.089 -1.744 5.259 1.00 0.00 H new ATOM 242 N CYS A 21 -6.608 -3.796 6.664 1.00 0.00 N ATOM 243 CA CYS A 21 -7.836 -4.571 6.795 1.00 0.00 C ATOM 244 C CYS A 21 -7.569 -5.900 7.494 1.00 0.00 C ATOM 245 O CYS A 21 -8.488 -6.541 8.006 1.00 0.00 O ATOM 246 CB CYS A 21 -8.454 -4.822 5.418 1.00 0.00 C ATOM 247 SG CYS A 21 -7.272 -5.428 4.171 1.00 0.00 S ATOM 0 H CYS A 21 -5.943 -4.172 5.988 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.536 -3.996 7.401 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.261 -5.547 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.902 -3.896 5.058 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.197 -4.697 4.201 1.00 0.00 H new ATOM 252 N LYS A 22 -6.305 -6.309 7.514 1.00 0.00 N ATOM 253 CA LYS A 22 -5.915 -7.561 8.151 1.00 0.00 C ATOM 254 C LYS A 22 -6.570 -8.752 7.458 1.00 0.00 C ATOM 255 O LYS A 22 -7.011 -9.696 8.113 1.00 0.00 O ATOM 256 CB LYS A 22 -6.301 -7.544 9.632 1.00 0.00 C ATOM 257 CG LYS A 22 -5.799 -6.320 10.378 1.00 0.00 C ATOM 258 CD LYS A 22 -4.425 -6.558 10.981 1.00 0.00 C ATOM 259 CE LYS A 22 -3.877 -5.300 11.637 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.949 -5.617 12.757 1.00 0.00 N ATOM 0 H LYS A 22 -5.532 -5.791 7.096 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.833 -7.663 8.064 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.387 -7.590 9.716 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.906 -8.439 10.112 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.756 -5.470 9.697 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.504 -6.060 11.168 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.484 -7.358 11.719 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.738 -6.892 10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.355 -4.700 10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.704 -4.696 12.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.598 -4.733 13.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.454 -6.168 13.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.147 -6.172 12.397 1.00 0.00 H new ATOM 274 N GLU A 23 -6.627 -8.700 6.131 1.00 0.00 N ATOM 275 CA GLU A 23 -7.227 -9.776 5.351 1.00 0.00 C ATOM 276 C GLU A 23 -6.151 -10.644 4.703 1.00 0.00 C ATOM 277 O GLU A 23 -5.766 -11.680 5.245 1.00 0.00 O ATOM 278 CB GLU A 23 -8.150 -9.201 4.275 1.00 0.00 C ATOM 279 CG GLU A 23 -9.382 -8.511 4.835 1.00 0.00 C ATOM 280 CD GLU A 23 -10.558 -9.455 4.997 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.656 -10.421 4.212 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.379 -9.228 5.910 1.00 0.00 O ATOM 0 H GLU A 23 -6.266 -7.925 5.574 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.812 -10.398 6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.589 -8.489 3.670 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.465 -10.006 3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.139 -8.071 5.802 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.667 -7.692 4.174 1.00 0.00 H new ATOM 289 N ASP A 24 -5.673 -10.213 3.541 1.00 0.00 N ATOM 290 CA ASP A 24 -4.642 -10.949 2.819 1.00 0.00 C ATOM 291 C ASP A 24 -4.330 -10.279 1.484 1.00 0.00 C ATOM 292 O ASP A 24 -5.012 -9.340 1.075 1.00 0.00 O ATOM 293 CB ASP A 24 -5.084 -12.395 2.588 1.00 0.00 C ATOM 294 CG ASP A 24 -6.532 -12.493 2.147 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.418 -12.533 3.025 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.778 -12.531 0.923 1.00 0.00 O ATOM 0 H ASP A 24 -5.983 -9.358 3.079 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.737 -10.947 3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.445 -12.851 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.947 -12.965 3.507 1.00 0.00 H new ATOM 301 N TYR A 25 -3.295 -10.768 0.811 1.00 0.00 N ATOM 302 CA TYR A 25 -2.890 -10.215 -0.476 1.00 0.00 C ATOM 303 C TYR A 25 -3.365 -11.101 -1.624 1.00 0.00 C ATOM 304 O TYR A 25 -4.086 -12.076 -1.413 1.00 0.00 O ATOM 305 CB TYR A 25 -1.369 -10.059 -0.533 1.00 0.00 C ATOM 306 CG TYR A 25 -0.846 -8.916 0.307 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.481 -7.680 0.306 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.284 -9.071 1.100 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.007 -6.632 1.071 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.765 -8.029 1.869 1.00 0.00 C ATOM 311 CZ TYR A 25 0.117 -6.811 1.851 1.00 0.00 C ATOM 312 OH TYR A 25 0.593 -5.771 2.614 1.00 0.00 O ATOM 0 H TYR A 25 -2.721 -11.546 1.135 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.353 -9.234 -0.582 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.904 -10.987 -0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.066 -9.906 -1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.361 -7.536 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.795 -10.022 1.116 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.513 -5.678 1.059 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.644 -8.167 2.481 1.00 0.00 H new ATOM 0 HH TYR A 25 1.229 -6.115 3.276 1.00 0.00 H new ATOM 322 N ALA A 26 -2.953 -10.755 -2.839 1.00 0.00 N ATOM 323 CA ALA A 26 -3.334 -11.519 -4.021 1.00 0.00 C ATOM 324 C ALA A 26 -2.461 -11.152 -5.216 1.00 0.00 C ATOM 325 O ALA A 26 -2.266 -9.973 -5.517 1.00 0.00 O ATOM 326 CB ALA A 26 -4.802 -11.291 -4.347 1.00 0.00 C ATOM 0 H ALA A 26 -2.356 -9.951 -3.031 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.182 -12.576 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.072 -11.868 -5.232 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.416 -11.610 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.972 -10.232 -4.539 1.00 0.00 H new ATOM 332 N LEU A 27 -1.937 -12.167 -5.894 1.00 0.00 N ATOM 333 CA LEU A 27 -1.084 -11.951 -7.057 1.00 0.00 C ATOM 334 C LEU A 27 -1.586 -10.776 -7.890 1.00 0.00 C ATOM 335 O LEU A 27 -0.809 -9.910 -8.292 1.00 0.00 O ATOM 336 CB LEU A 27 -1.031 -13.215 -7.918 1.00 0.00 C ATOM 337 CG LEU A 27 -0.664 -14.508 -7.189 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.913 -15.193 -6.656 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.105 -15.441 -8.114 1.00 0.00 C ATOM 0 H LEU A 27 -2.088 -13.148 -5.658 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.080 -11.718 -6.702 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.004 -13.351 -8.389 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.309 -13.055 -8.719 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.023 -14.257 -6.343 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.632 -16.111 -6.140 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.424 -14.528 -5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.579 -15.432 -7.485 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.358 -16.356 -7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.511 -15.685 -8.979 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.020 -14.951 -8.447 1.00 0.00 H new ATOM 351 N GLY A 28 -2.891 -10.750 -8.143 1.00 0.00 N ATOM 352 CA GLY A 28 -3.474 -9.676 -8.925 1.00 0.00 C ATOM 353 C GLY A 28 -3.699 -8.420 -8.106 1.00 0.00 C ATOM 354 O GLY A 28 -3.733 -7.316 -8.649 1.00 0.00 O ATOM 0 H GLY A 28 -3.555 -11.454 -7.820 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.819 -9.446 -9.766 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.424 -10.009 -9.343 1.00 0.00 H new ATOM 358 N GLU A 29 -3.853 -8.588 -6.797 1.00 0.00 N ATOM 359 CA GLU A 29 -4.078 -7.458 -5.903 1.00 0.00 C ATOM 360 C GLU A 29 -2.856 -6.545 -5.861 1.00 0.00 C ATOM 361 O GLU A 29 -1.773 -6.959 -5.445 1.00 0.00 O ATOM 362 CB GLU A 29 -4.408 -7.952 -4.493 1.00 0.00 C ATOM 363 CG GLU A 29 -5.888 -8.212 -4.269 1.00 0.00 C ATOM 364 CD GLU A 29 -6.193 -8.677 -2.859 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.235 -8.967 -2.111 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.387 -8.751 -2.502 1.00 0.00 O ATOM 0 H GLU A 29 -3.826 -9.495 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.923 -6.887 -6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.853 -8.870 -4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.064 -7.214 -3.769 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.448 -7.300 -4.476 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.232 -8.965 -4.978 1.00 0.00 H new ATOM 373 N SER A 30 -3.037 -5.303 -6.296 1.00 0.00 N ATOM 374 CA SER A 30 -1.949 -4.332 -6.313 1.00 0.00 C ATOM 375 C SER A 30 -1.500 -3.995 -4.894 1.00 0.00 C ATOM 376 O SER A 30 -2.193 -3.290 -4.162 1.00 0.00 O ATOM 377 CB SER A 30 -2.385 -3.057 -7.038 1.00 0.00 C ATOM 378 OG SER A 30 -1.282 -2.199 -7.269 1.00 0.00 O ATOM 0 H SER A 30 -3.927 -4.945 -6.642 1.00 0.00 H new ATOM 0 HA SER A 30 -1.108 -4.775 -6.847 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.853 -3.317 -7.988 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.137 -2.536 -6.444 1.00 0.00 H new ATOM 0 HG SER A 30 -1.587 -1.393 -7.735 1.00 0.00 H new ATOM 384 N VAL A 31 -0.333 -4.505 -4.513 1.00 0.00 N ATOM 385 CA VAL A 31 0.211 -4.259 -3.183 1.00 0.00 C ATOM 386 C VAL A 31 1.300 -3.193 -3.224 1.00 0.00 C ATOM 387 O VAL A 31 2.008 -3.051 -4.222 1.00 0.00 O ATOM 388 CB VAL A 31 0.791 -5.546 -2.567 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.261 -6.260 -1.733 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.332 -6.461 -3.655 1.00 0.00 C ATOM 0 H VAL A 31 0.254 -5.091 -5.107 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.614 -3.908 -2.563 1.00 0.00 H new ATOM 0 HB VAL A 31 1.617 -5.273 -1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.167 -7.167 -1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.596 -5.604 -0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.110 -6.522 -2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.738 -7.365 -3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.527 -6.728 -4.339 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.120 -5.946 -4.205 1.00 0.00 H new ATOM 400 N ARG A 32 1.430 -2.445 -2.133 1.00 0.00 N ATOM 401 CA ARG A 32 2.432 -1.390 -2.044 1.00 0.00 C ATOM 402 C ARG A 32 3.348 -1.610 -0.844 1.00 0.00 C ATOM 403 O ARG A 32 2.884 -1.908 0.256 1.00 0.00 O ATOM 404 CB ARG A 32 1.756 -0.022 -1.939 1.00 0.00 C ATOM 405 CG ARG A 32 2.557 0.993 -1.140 1.00 0.00 C ATOM 406 CD ARG A 32 2.381 2.400 -1.691 1.00 0.00 C ATOM 407 NE ARG A 32 3.175 3.379 -0.954 1.00 0.00 N ATOM 408 CZ ARG A 32 3.578 4.536 -1.469 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.261 4.856 -2.717 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.298 5.375 -0.736 1.00 0.00 N ATOM 0 H ARG A 32 0.854 -2.550 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 32 3.036 -1.420 -2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.588 0.369 -2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.777 -0.145 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.241 0.967 -0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.613 0.722 -1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.669 2.417 -2.742 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.328 2.678 -1.645 1.00 0.00 H new ATOM 0 HE ARG A 32 3.434 3.163 0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.707 4.213 -3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.571 5.745 -3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.543 5.132 0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.607 6.263 -1.132 1.00 0.00 H new ATOM 424 N GLN A 33 4.651 -1.463 -1.065 1.00 0.00 N ATOM 425 CA GLN A 33 5.631 -1.648 -0.001 1.00 0.00 C ATOM 426 C GLN A 33 6.107 -0.303 0.539 1.00 0.00 C ATOM 427 O GLN A 33 6.309 0.646 -0.220 1.00 0.00 O ATOM 428 CB GLN A 33 6.824 -2.457 -0.513 1.00 0.00 C ATOM 429 CG GLN A 33 7.764 -2.917 0.589 1.00 0.00 C ATOM 430 CD GLN A 33 8.377 -4.274 0.304 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.457 -4.703 -0.848 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.814 -4.959 1.354 1.00 0.00 N ATOM 0 H GLN A 33 5.052 -1.217 -1.970 1.00 0.00 H new ATOM 0 HA GLN A 33 5.151 -2.196 0.810 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.456 -3.329 -1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.383 -1.852 -1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.559 -2.182 0.713 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.219 -2.959 1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.728 -4.566 2.291 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.236 -5.878 1.223 1.00 0.00 H new ATOM 441 N LEU A 34 6.286 -0.229 1.853 1.00 0.00 N ATOM 442 CA LEU A 34 6.738 1.000 2.496 1.00 0.00 C ATOM 443 C LEU A 34 8.237 0.949 2.773 1.00 0.00 C ATOM 444 O LEU A 34 8.851 -0.118 2.810 1.00 0.00 O ATOM 445 CB LEU A 34 5.974 1.228 3.801 1.00 0.00 C ATOM 446 CG LEU A 34 4.567 1.810 3.662 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.038 2.256 5.016 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.565 2.971 2.678 1.00 0.00 C ATOM 0 H LEU A 34 6.125 -1.006 2.494 1.00 0.00 H new ATOM 0 HA LEU A 34 6.540 1.830 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.901 0.276 4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.561 1.896 4.431 1.00 0.00 H new ATOM 0 HG LEU A 34 3.909 1.031 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.036 2.667 4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.002 1.402 5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.697 3.019 5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.556 3.373 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.237 3.752 3.035 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.901 2.621 1.702 1.00 0.00 H new ATOM 460 N PRO A 35 8.843 2.129 2.975 1.00 0.00 N ATOM 461 CA PRO A 35 10.277 2.245 3.255 1.00 0.00 C ATOM 462 C PRO A 35 10.642 1.711 4.636 1.00 0.00 C ATOM 463 O PRO A 35 11.781 1.848 5.084 1.00 0.00 O ATOM 464 CB PRO A 35 10.532 3.753 3.181 1.00 0.00 C ATOM 465 CG PRO A 35 9.215 4.375 3.494 1.00 0.00 C ATOM 466 CD PRO A 35 8.173 3.440 2.945 1.00 0.00 C ATOM 0 HA PRO A 35 10.877 1.662 2.556 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.295 4.061 3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.884 4.047 2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.092 4.508 4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.132 5.362 3.039 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.269 3.443 3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.877 3.717 1.933 1.00 0.00 H new ATOM 474 N CYS A 36 9.670 1.101 5.306 1.00 0.00 N ATOM 475 CA CYS A 36 9.889 0.545 6.636 1.00 0.00 C ATOM 476 C CYS A 36 9.758 -0.975 6.618 1.00 0.00 C ATOM 477 O CYS A 36 9.690 -1.614 7.667 1.00 0.00 O ATOM 478 CB CYS A 36 8.893 1.143 7.631 1.00 0.00 C ATOM 479 SG CYS A 36 7.161 1.099 7.068 1.00 0.00 S ATOM 0 H CYS A 36 8.722 0.979 4.949 1.00 0.00 H new ATOM 0 HA CYS A 36 10.902 0.801 6.948 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.971 0.604 8.575 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.173 2.177 7.831 1.00 0.00 H new ATOM 0 HG CYS A 36 6.515 0.181 7.724 1.00 0.00 H new ATOM 484 N ASN A 37 9.723 -1.547 5.419 1.00 0.00 N ATOM 485 CA ASN A 37 9.599 -2.992 5.265 1.00 0.00 C ATOM 486 C ASN A 37 8.178 -3.452 5.573 1.00 0.00 C ATOM 487 O ASN A 37 7.965 -4.563 6.061 1.00 0.00 O ATOM 488 CB ASN A 37 10.590 -3.710 6.182 1.00 0.00 C ATOM 489 CG ASN A 37 11.821 -2.873 6.473 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.066 -2.487 7.616 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.601 -2.589 5.437 1.00 0.00 N ATOM 0 H ASN A 37 9.779 -1.032 4.540 1.00 0.00 H new ATOM 0 HA ASN A 37 9.826 -3.243 4.229 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.095 -3.962 7.120 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.894 -4.649 5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.443 -2.029 5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.358 -2.931 4.507 1.00 0.00 H new ATOM 498 N HIS A 38 7.207 -2.592 5.284 1.00 0.00 N ATOM 499 CA HIS A 38 5.805 -2.910 5.528 1.00 0.00 C ATOM 500 C HIS A 38 4.979 -2.741 4.257 1.00 0.00 C ATOM 501 O HIS A 38 5.004 -1.684 3.624 1.00 0.00 O ATOM 502 CB HIS A 38 5.244 -2.020 6.637 1.00 0.00 C ATOM 503 CG HIS A 38 5.729 -2.389 8.005 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.149 -1.457 8.932 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.859 -3.596 8.603 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.517 -2.076 10.039 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.350 -3.375 9.866 1.00 0.00 N ATOM 0 H HIS A 38 7.366 -1.669 4.880 1.00 0.00 H new ATOM 0 HA HIS A 38 5.744 -3.952 5.843 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.515 -0.984 6.432 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.156 -2.075 6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.621 -4.555 8.168 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.891 -1.601 10.934 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.553 -4.096 10.558 1.00 0.00 H new ATOM 515 N LEU A 39 4.249 -3.788 3.887 1.00 0.00 N ATOM 516 CA LEU A 39 3.416 -3.755 2.690 1.00 0.00 C ATOM 517 C LEU A 39 1.967 -3.432 3.044 1.00 0.00 C ATOM 518 O LEU A 39 1.535 -3.633 4.179 1.00 0.00 O ATOM 519 CB LEU A 39 3.488 -5.097 1.959 1.00 0.00 C ATOM 520 CG LEU A 39 4.704 -5.305 1.057 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.074 -6.779 0.991 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.435 -4.758 -0.338 1.00 0.00 C ATOM 0 H LEU A 39 4.217 -4.670 4.399 1.00 0.00 H new ATOM 0 HA LEU A 39 3.794 -2.970 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.471 -5.894 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.588 -5.207 1.353 1.00 0.00 H new ATOM 0 HG LEU A 39 5.545 -4.759 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.942 -6.908 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.311 -7.140 1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.235 -7.347 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.312 -4.915 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.580 -5.275 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.220 -3.691 -0.275 1.00 0.00 H new ATOM 534 N PHE A 40 1.222 -2.933 2.063 1.00 0.00 N ATOM 535 CA PHE A 40 -0.179 -2.584 2.270 1.00 0.00 C ATOM 536 C PHE A 40 -0.930 -2.541 0.943 1.00 0.00 C ATOM 537 O PHE A 40 -0.368 -2.179 -0.091 1.00 0.00 O ATOM 538 CB PHE A 40 -0.290 -1.231 2.976 1.00 0.00 C ATOM 539 CG PHE A 40 0.556 -1.129 4.213 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.929 -0.975 4.118 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.023 -1.186 5.471 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.710 -0.881 5.255 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.752 -1.093 6.611 1.00 0.00 C ATOM 544 CZ PHE A 40 2.121 -0.939 6.503 1.00 0.00 C ATOM 0 H PHE A 40 1.565 -2.761 1.118 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.630 -3.352 2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.000 -0.443 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.332 -1.054 3.242 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.395 -0.928 3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.093 -1.305 5.561 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.780 -0.762 5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.288 -1.141 7.585 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.729 -0.864 7.392 1.00 0.00 H new ATOM 554 N HIS A 41 -2.206 -2.915 0.980 1.00 0.00 N ATOM 555 CA HIS A 41 -3.036 -2.919 -0.220 1.00 0.00 C ATOM 556 C HIS A 41 -3.009 -1.556 -0.904 1.00 0.00 C ATOM 557 O HIS A 41 -3.152 -0.521 -0.254 1.00 0.00 O ATOM 558 CB HIS A 41 -4.475 -3.298 0.132 1.00 0.00 C ATOM 559 CG HIS A 41 -4.662 -4.761 0.393 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.401 -5.248 1.451 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.203 -5.845 -0.274 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.387 -6.569 1.424 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.667 -6.956 0.386 1.00 0.00 N ATOM 0 H HIS A 41 -2.687 -3.219 1.827 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.631 -3.659 -0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.784 -2.737 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.132 -2.996 -0.684 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.586 -5.838 -1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.880 -7.221 2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.485 -7.923 0.118 1.00 0.00 H new ATOM 571 N ASP A 42 -2.823 -1.564 -2.220 1.00 0.00 N ATOM 572 CA ASP A 42 -2.777 -0.328 -2.993 1.00 0.00 C ATOM 573 C ASP A 42 -4.079 0.453 -2.846 1.00 0.00 C ATOM 574 O ASP A 42 -4.175 1.604 -3.271 1.00 0.00 O ATOM 575 CB ASP A 42 -2.516 -0.634 -4.468 1.00 0.00 C ATOM 576 CG ASP A 42 -2.562 0.609 -5.335 1.00 0.00 C ATOM 577 OD1 ASP A 42 -3.679 1.053 -5.677 1.00 0.00 O ATOM 578 OD2 ASP A 42 -1.483 1.140 -5.669 1.00 0.00 O ATOM 0 H ASP A 42 -2.702 -2.412 -2.773 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.961 0.283 -2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.540 -1.109 -4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.257 -1.349 -4.824 1.00 0.00 H new ATOM 583 N SER A 43 -5.079 -0.181 -2.242 1.00 0.00 N ATOM 584 CA SER A 43 -6.377 0.453 -2.043 1.00 0.00 C ATOM 585 C SER A 43 -6.590 0.805 -0.574 1.00 0.00 C ATOM 586 O SER A 43 -7.543 1.502 -0.222 1.00 0.00 O ATOM 587 CB SER A 43 -7.498 -0.469 -2.526 1.00 0.00 C ATOM 588 OG SER A 43 -8.770 0.115 -2.306 1.00 0.00 O ATOM 0 H SER A 43 -5.015 -1.133 -1.882 1.00 0.00 H new ATOM 0 HA SER A 43 -6.397 1.374 -2.626 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.369 -0.678 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.438 -1.424 -2.004 1.00 0.00 H new ATOM 0 HG SER A 43 -8.722 0.726 -1.541 1.00 0.00 H new ATOM 594 N CYS A 44 -5.697 0.318 0.281 1.00 0.00 N ATOM 595 CA CYS A 44 -5.785 0.579 1.712 1.00 0.00 C ATOM 596 C CYS A 44 -4.764 1.631 2.137 1.00 0.00 C ATOM 597 O CYS A 44 -5.029 2.446 3.022 1.00 0.00 O ATOM 598 CB CYS A 44 -5.563 -0.712 2.502 1.00 0.00 C ATOM 599 SG CYS A 44 -6.885 -1.947 2.295 1.00 0.00 S ATOM 0 H CYS A 44 -4.903 -0.260 0.007 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.784 0.960 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.616 -1.155 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.472 -0.467 3.560 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.360 -3.099 1.998 1.00 0.00 H new ATOM 604 N ILE A 45 -3.598 1.606 1.500 1.00 0.00 N ATOM 605 CA ILE A 45 -2.538 2.558 1.811 1.00 0.00 C ATOM 606 C ILE A 45 -2.718 3.855 1.030 1.00 0.00 C ATOM 607 O ILE A 45 -2.596 4.948 1.583 1.00 0.00 O ATOM 608 CB ILE A 45 -1.148 1.973 1.502 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.106 2.539 2.469 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.758 2.268 0.061 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.482 2.378 3.925 1.00 0.00 C ATOM 0 H ILE A 45 -3.363 0.938 0.766 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.605 2.768 2.879 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.187 0.892 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.849 2.044 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.039 3.598 2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.227 1.848 -0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.489 1.821 -0.613 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.732 3.346 -0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.302 2.802 4.552 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.421 2.897 4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.599 1.319 4.156 1.00 0.00 H new ATOM 623 N VAL A 46 -3.009 3.726 -0.261 1.00 0.00 N ATOM 624 CA VAL A 46 -3.208 4.888 -1.119 1.00 0.00 C ATOM 625 C VAL A 46 -4.047 5.951 -0.419 1.00 0.00 C ATOM 626 O VAL A 46 -3.627 7.095 -0.246 1.00 0.00 O ATOM 627 CB VAL A 46 -3.894 4.497 -2.442 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.778 5.630 -2.940 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.856 4.121 -3.488 1.00 0.00 C ATOM 0 H VAL A 46 -3.112 2.829 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.220 5.294 -1.336 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.526 3.628 -2.261 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.254 5.336 -3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.544 5.848 -2.196 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.170 6.519 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.357 3.847 -4.416 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.197 4.970 -3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.269 3.275 -3.130 1.00 0.00 H new ATOM 639 N PRO A 47 -5.264 5.567 -0.006 1.00 0.00 N ATOM 640 CA PRO A 47 -6.188 6.472 0.684 1.00 0.00 C ATOM 641 C PRO A 47 -5.714 6.824 2.090 1.00 0.00 C ATOM 642 O PRO A 47 -6.236 7.745 2.718 1.00 0.00 O ATOM 643 CB PRO A 47 -7.491 5.670 0.744 1.00 0.00 C ATOM 644 CG PRO A 47 -7.062 4.245 0.685 1.00 0.00 C ATOM 645 CD PRO A 47 -5.831 4.219 -0.179 1.00 0.00 C ATOM 0 HA PRO A 47 -6.283 7.428 0.169 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.043 5.880 1.660 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.149 5.920 -0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.847 3.860 1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.848 3.618 0.264 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.133 3.445 0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.076 4.017 -1.222 1.00 0.00 H new ATOM 653 N TRP A 48 -4.724 6.086 2.577 1.00 0.00 N ATOM 654 CA TRP A 48 -4.179 6.322 3.909 1.00 0.00 C ATOM 655 C TRP A 48 -3.097 7.395 3.873 1.00 0.00 C ATOM 656 O TRP A 48 -3.211 8.428 4.534 1.00 0.00 O ATOM 657 CB TRP A 48 -3.609 5.025 4.486 1.00 0.00 C ATOM 658 CG TRP A 48 -3.002 5.196 5.846 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.677 5.342 6.139 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.699 5.237 7.097 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.507 5.472 7.496 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.732 5.411 8.106 1.00 0.00 C ATOM 663 CE3 TRP A 48 -5.044 5.145 7.461 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -3.070 5.493 9.454 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.379 5.227 8.800 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.395 5.400 9.783 1.00 0.00 C ATOM 0 H TRP A 48 -4.282 5.319 2.070 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.989 6.672 4.549 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.403 4.281 4.542 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.853 4.634 3.805 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.879 5.354 5.411 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.613 5.594 7.972 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.809 5.012 6.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.313 5.625 10.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.416 5.157 9.093 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.688 5.461 10.821 1.00 0.00 H new ATOM 677 N LEU A 49 -2.048 7.145 3.098 1.00 0.00 N ATOM 678 CA LEU A 49 -0.944 8.091 2.975 1.00 0.00 C ATOM 679 C LEU A 49 -1.449 9.462 2.535 1.00 0.00 C ATOM 680 O LEU A 49 -0.879 10.490 2.901 1.00 0.00 O ATOM 681 CB LEU A 49 0.091 7.572 1.976 1.00 0.00 C ATOM 682 CG LEU A 49 0.456 6.092 2.097 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.477 5.706 1.038 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.988 5.786 3.490 1.00 0.00 C ATOM 0 H LEU A 49 -1.938 6.295 2.545 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.475 8.193 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.284 7.752 0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.002 8.161 2.088 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.445 5.501 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.725 4.649 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.060 5.887 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.379 6.304 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.243 4.728 3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.878 6.386 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.225 6.024 4.231 1.00 0.00 H new ATOM 696 N GLU A 50 -2.522 9.468 1.751 1.00 0.00 N ATOM 697 CA GLU A 50 -3.103 10.714 1.263 1.00 0.00 C ATOM 698 C GLU A 50 -3.821 11.456 2.386 1.00 0.00 C ATOM 699 O GLU A 50 -4.379 12.532 2.175 1.00 0.00 O ATOM 700 CB GLU A 50 -4.078 10.433 0.117 1.00 0.00 C ATOM 701 CG GLU A 50 -3.394 10.055 -1.185 1.00 0.00 C ATOM 702 CD GLU A 50 -4.353 10.022 -2.360 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.569 9.854 -2.129 1.00 0.00 O ATOM 704 OE2 GLU A 50 -3.887 10.164 -3.510 1.00 0.00 O ATOM 0 H GLU A 50 -3.006 8.626 1.440 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.293 11.344 0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.750 9.627 0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.694 11.317 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.596 10.768 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.927 9.077 -1.075 1.00 0.00 H new ATOM 711 N GLN A 51 -3.802 10.872 3.580 1.00 0.00 N ATOM 712 CA GLN A 51 -4.452 11.477 4.736 1.00 0.00 C ATOM 713 C GLN A 51 -3.472 11.629 5.894 1.00 0.00 C ATOM 714 O GLN A 51 -3.487 12.634 6.606 1.00 0.00 O ATOM 715 CB GLN A 51 -5.650 10.632 5.175 1.00 0.00 C ATOM 716 CG GLN A 51 -6.909 10.896 4.365 1.00 0.00 C ATOM 717 CD GLN A 51 -8.176 10.663 5.165 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.589 9.522 5.377 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.801 11.745 5.613 1.00 0.00 N ATOM 0 H GLN A 51 -3.344 9.981 3.772 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.801 12.468 4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.390 9.577 5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.857 10.828 6.227 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.895 11.924 4.004 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.914 10.250 3.487 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.423 12.671 5.414 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.659 11.650 6.156 1.00 0.00 H new ATOM 728 N HIS A 52 -2.619 10.626 6.078 1.00 0.00 N ATOM 729 CA HIS A 52 -1.631 10.649 7.150 1.00 0.00 C ATOM 730 C HIS A 52 -0.217 10.739 6.584 1.00 0.00 C ATOM 731 O HIS A 52 0.685 11.281 7.223 1.00 0.00 O ATOM 732 CB HIS A 52 -1.764 9.400 8.022 1.00 0.00 C ATOM 733 CG HIS A 52 -3.177 9.089 8.411 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.732 9.486 9.609 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.149 8.416 7.751 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.984 9.069 9.670 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.262 8.418 8.555 1.00 0.00 N ATOM 0 H HIS A 52 -2.592 9.787 5.498 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.816 11.532 7.762 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.347 8.547 7.487 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.168 9.532 8.925 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.065 7.962 6.775 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.665 9.233 10.492 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.158 7.987 8.328 1.00 0.00 H new ATOM 745 N ASP A 53 -0.031 10.205 5.382 1.00 0.00 N ATOM 746 CA ASP A 53 1.273 10.225 4.729 1.00 0.00 C ATOM 747 C ASP A 53 2.314 9.494 5.571 1.00 0.00 C ATOM 748 O ASP A 53 3.456 9.939 5.688 1.00 0.00 O ATOM 749 CB ASP A 53 1.720 11.667 4.482 1.00 0.00 C ATOM 750 CG ASP A 53 0.642 12.502 3.819 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.324 12.881 4.512 1.00 0.00 O ATOM 752 OD2 ASP A 53 0.765 12.776 2.606 1.00 0.00 O ATOM 0 H ASP A 53 -0.767 9.753 4.840 1.00 0.00 H new ATOM 0 HA ASP A 53 1.181 9.712 3.772 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.998 12.126 5.431 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.612 11.666 3.855 1.00 0.00 H new ATOM 757 N SER A 54 1.911 8.371 6.156 1.00 0.00 N ATOM 758 CA SER A 54 2.807 7.580 6.992 1.00 0.00 C ATOM 759 C SER A 54 2.350 6.126 7.055 1.00 0.00 C ATOM 760 O SER A 54 1.362 5.746 6.425 1.00 0.00 O ATOM 761 CB SER A 54 2.874 8.167 8.403 1.00 0.00 C ATOM 762 OG SER A 54 3.006 9.578 8.363 1.00 0.00 O ATOM 0 H SER A 54 0.970 7.988 6.067 1.00 0.00 H new ATOM 0 HA SER A 54 3.801 7.611 6.546 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.973 7.898 8.955 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.718 7.735 8.940 1.00 0.00 H new ATOM 0 HG SER A 54 3.045 9.929 9.277 1.00 0.00 H new ATOM 768 N CYS A 55 3.075 5.317 7.819 1.00 0.00 N ATOM 769 CA CYS A 55 2.747 3.904 7.966 1.00 0.00 C ATOM 770 C CYS A 55 1.688 3.702 9.046 1.00 0.00 C ATOM 771 O CYS A 55 1.854 4.105 10.197 1.00 0.00 O ATOM 772 CB CYS A 55 4.002 3.100 8.309 1.00 0.00 C ATOM 773 SG CYS A 55 3.731 1.301 8.398 1.00 0.00 S ATOM 0 H CYS A 55 3.895 5.616 8.347 1.00 0.00 H new ATOM 0 HA CYS A 55 2.346 3.549 7.017 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.768 3.305 7.561 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.392 3.446 9.266 1.00 0.00 H new ATOM 0 HG CYS A 55 2.911 0.938 7.456 1.00 0.00 H new ATOM 778 N PRO A 56 0.572 3.060 8.668 1.00 0.00 N ATOM 779 CA PRO A 56 -0.535 2.788 9.589 1.00 0.00 C ATOM 780 C PRO A 56 -0.173 1.743 10.639 1.00 0.00 C ATOM 781 O PRO A 56 -1.013 1.340 11.444 1.00 0.00 O ATOM 782 CB PRO A 56 -1.640 2.262 8.670 1.00 0.00 C ATOM 783 CG PRO A 56 -0.919 1.698 7.495 1.00 0.00 C ATOM 784 CD PRO A 56 0.306 2.551 7.313 1.00 0.00 C ATOM 0 HA PRO A 56 -0.819 3.674 10.157 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.241 1.501 9.168 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.320 3.060 8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.647 0.656 7.667 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.547 1.721 6.604 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.146 1.971 6.930 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.129 3.362 6.607 1.00 0.00 H new ATOM 792 N VAL A 57 1.083 1.308 10.625 1.00 0.00 N ATOM 793 CA VAL A 57 1.557 0.311 11.577 1.00 0.00 C ATOM 794 C VAL A 57 2.609 0.899 12.512 1.00 0.00 C ATOM 795 O VAL A 57 2.422 0.938 13.728 1.00 0.00 O ATOM 796 CB VAL A 57 2.153 -0.914 10.857 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.721 -1.902 11.865 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.103 -1.578 9.980 1.00 0.00 C ATOM 0 H VAL A 57 1.790 1.631 9.965 1.00 0.00 H new ATOM 0 HA VAL A 57 0.692 -0.005 12.161 1.00 0.00 H new ATOM 0 HB VAL A 57 2.968 -0.577 10.217 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.137 -2.760 11.338 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.505 -1.418 12.447 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.928 -2.236 12.533 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.541 -2.441 9.479 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.266 -1.903 10.598 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.749 -0.866 9.234 1.00 0.00 H new ATOM 808 N CYS A 58 3.715 1.356 11.935 1.00 0.00 N ATOM 809 CA CYS A 58 4.798 1.943 12.715 1.00 0.00 C ATOM 810 C CYS A 58 4.855 3.455 12.516 1.00 0.00 C ATOM 811 O CYS A 58 5.550 4.162 13.245 1.00 0.00 O ATOM 812 CB CYS A 58 6.136 1.315 12.322 1.00 0.00 C ATOM 813 SG CYS A 58 6.688 1.734 10.637 1.00 0.00 S ATOM 0 H CYS A 58 3.885 1.331 10.930 1.00 0.00 H new ATOM 0 HA CYS A 58 4.605 1.740 13.768 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.898 1.635 13.033 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.056 0.231 12.408 1.00 0.00 H new ATOM 0 HG CYS A 58 5.695 1.599 9.809 1.00 0.00 H new ATOM 818 N ARG A 59 4.118 3.943 11.522 1.00 0.00 N ATOM 819 CA ARG A 59 4.086 5.370 11.226 1.00 0.00 C ATOM 820 C ARG A 59 5.494 5.911 11.000 1.00 0.00 C ATOM 821 O ARG A 59 5.866 6.952 11.543 1.00 0.00 O ATOM 822 CB ARG A 59 3.411 6.134 12.367 1.00 0.00 C ATOM 823 CG ARG A 59 2.029 5.608 12.719 1.00 0.00 C ATOM 824 CD ARG A 59 0.957 6.225 11.835 1.00 0.00 C ATOM 825 NE ARG A 59 0.509 7.521 12.340 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.488 8.214 11.803 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.138 7.739 10.750 1.00 0.00 N ATOM 828 NH2 ARG A 59 -0.836 9.386 12.320 1.00 0.00 N ATOM 0 H ARG A 59 3.536 3.371 10.909 1.00 0.00 H new ATOM 0 HA ARG A 59 3.510 5.513 10.311 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.046 6.084 13.252 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.331 7.186 12.091 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.012 4.524 12.610 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.811 5.827 13.764 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.346 6.345 10.824 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.106 5.547 11.771 1.00 0.00 H new ATOM 0 HE ARG A 59 0.989 7.915 13.150 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.873 6.839 10.350 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.904 8.274 10.339 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.337 9.754 13.130 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.602 9.918 11.907 1.00 0.00 H new ATOM 842 N LYS A 60 6.275 5.197 10.196 1.00 0.00 N ATOM 843 CA LYS A 60 7.642 5.604 9.896 1.00 0.00 C ATOM 844 C LYS A 60 7.659 6.785 8.931 1.00 0.00 C ATOM 845 O LYS A 60 7.334 6.640 7.752 1.00 0.00 O ATOM 846 CB LYS A 60 8.426 4.433 9.300 1.00 0.00 C ATOM 847 CG LYS A 60 9.105 3.562 10.343 1.00 0.00 C ATOM 848 CD LYS A 60 10.517 4.041 10.636 1.00 0.00 C ATOM 849 CE LYS A 60 10.562 4.914 11.881 1.00 0.00 C ATOM 850 NZ LYS A 60 10.298 4.129 13.119 1.00 0.00 N ATOM 0 H LYS A 60 5.984 4.332 9.740 1.00 0.00 H new ATOM 0 HA LYS A 60 8.115 5.913 10.828 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.749 3.816 8.709 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.181 4.822 8.617 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.519 3.570 11.262 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.135 2.530 9.993 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.174 3.181 10.769 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.896 4.603 9.782 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.539 5.391 11.955 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.824 5.711 11.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.690 4.633 13.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.272 4.010 13.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.748 3.195 13.040 1.00 0.00 H new ATOM 864 N SER A 61 8.042 7.953 9.437 1.00 0.00 N ATOM 865 CA SER A 61 8.099 9.159 8.620 1.00 0.00 C ATOM 866 C SER A 61 8.564 8.834 7.204 1.00 0.00 C ATOM 867 O SER A 61 9.714 8.450 6.988 1.00 0.00 O ATOM 868 CB SER A 61 9.039 10.186 9.254 1.00 0.00 C ATOM 869 OG SER A 61 8.926 11.445 8.614 1.00 0.00 O ATOM 0 H SER A 61 8.318 8.089 10.410 1.00 0.00 H new ATOM 0 HA SER A 61 7.095 9.580 8.567 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.806 10.291 10.314 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.068 9.832 9.187 1.00 0.00 H new ATOM 0 HG SER A 61 9.536 12.084 9.039 1.00 0.00 H new ATOM 875 N LEU A 62 7.661 8.989 6.242 1.00 0.00 N ATOM 876 CA LEU A 62 7.977 8.713 4.844 1.00 0.00 C ATOM 877 C LEU A 62 8.501 9.964 4.147 1.00 0.00 C ATOM 878 O LEU A 62 8.192 10.214 2.981 1.00 0.00 O ATOM 879 CB LEU A 62 6.738 8.190 4.115 1.00 0.00 C ATOM 880 CG LEU A 62 5.940 7.105 4.840 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.602 6.879 4.155 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.736 5.809 4.902 1.00 0.00 C ATOM 0 H LEU A 62 6.704 9.304 6.404 1.00 0.00 H new ATOM 0 HA LEU A 62 8.756 7.951 4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.074 9.032 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.049 7.798 3.147 1.00 0.00 H new ATOM 0 HG LEU A 62 5.750 7.440 5.860 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.048 6.104 4.685 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.028 7.805 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.769 6.566 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.153 5.048 5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.957 5.469 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.669 5.980 5.439 1.00 0.00 H new