USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 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 Single : A 13 THR OG1 : rot -170:sc= -0.434 USER MOD Single : A 19 THR OG1 : rot 151:sc= -2.06! USER MOD Single : A 21 LYS NZ :NH3+ -119:sc= 0.0154 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -5.3! C(o=-5.3!,f=-1.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 86:sc= 1.1 USER MOD Single : A 29 SER OG : rot 54:sc= 1.45 USER MOD Single : A 30 ASN : amide:sc= -0.0628 K(o=-0.063,f=-0.87) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.21! K(o=-2.2!,f=0.031) USER MOD Single : A 41 GLN : amide:sc= -3.18! C(o=-3.2!,f=-3.2!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.153 -1.952 -3.643 1.00 0.00 N ATOM 122 CA PRO A 8 -6.694 -2.223 -3.464 1.00 0.00 C ATOM 123 C PRO A 8 -6.127 -3.003 -4.651 1.00 0.00 C ATOM 124 O PRO A 8 -6.805 -3.861 -5.216 1.00 0.00 O ATOM 125 CB PRO A 8 -6.632 -3.056 -2.171 1.00 0.00 C ATOM 126 CG PRO A 8 -7.866 -2.692 -1.406 1.00 0.00 C ATOM 127 CD PRO A 8 -8.931 -2.328 -2.444 1.00 0.00 C ATOM 0 HA PRO A 8 -6.101 -1.310 -3.405 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.607 -4.123 -2.392 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.733 -2.827 -1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.198 -3.525 -0.786 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.674 -1.853 -0.737 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.594 -3.169 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.557 -1.504 -2.101 1.00 0.00 H new ATOM 135 N LEU A 9 -4.890 -2.686 -5.038 1.00 0.00 N ATOM 136 CA LEU A 9 -4.255 -3.356 -6.180 1.00 0.00 C ATOM 137 C LEU A 9 -3.104 -4.239 -5.714 1.00 0.00 C ATOM 138 O LEU A 9 -2.193 -3.773 -5.041 1.00 0.00 O ATOM 139 CB LEU A 9 -3.712 -2.300 -7.157 1.00 0.00 C ATOM 140 CG LEU A 9 -3.673 -2.852 -8.601 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.904 -4.178 -8.677 1.00 0.00 C ATOM 142 CD2 LEU A 9 -5.109 -3.042 -9.143 1.00 0.00 C ATOM 0 H LEU A 9 -4.312 -1.978 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.001 -3.978 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.339 -1.409 -7.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.710 -1.998 -6.852 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.149 -2.123 -9.219 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.897 -4.536 -9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.879 -4.024 -8.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.389 -4.917 -8.039 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.065 -3.431 -10.160 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.647 -3.746 -8.508 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.628 -2.083 -9.143 1.00 0.00 H new ATOM 154 N LEU A 10 -3.143 -5.502 -6.115 1.00 0.00 N ATOM 155 CA LEU A 10 -2.091 -6.457 -5.777 1.00 0.00 C ATOM 156 C LEU A 10 -1.045 -6.462 -6.886 1.00 0.00 C ATOM 157 O LEU A 10 -1.381 -6.583 -8.065 1.00 0.00 O ATOM 158 CB LEU A 10 -2.731 -7.835 -5.626 1.00 0.00 C ATOM 159 CG LEU A 10 -1.695 -8.951 -5.350 1.00 0.00 C ATOM 160 CD1 LEU A 10 -0.919 -9.344 -6.624 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.713 -8.504 -4.259 1.00 0.00 C ATOM 0 H LEU A 10 -3.897 -5.894 -6.679 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.599 -6.184 -4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.454 -7.807 -4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.284 -8.075 -6.534 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.244 -9.829 -5.010 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.202 -10.130 -6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.618 -9.706 -7.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.388 -8.474 -7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.011 -9.298 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.190 -7.605 -4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.261 -8.291 -3.341 1.00 0.00 H new ATOM 173 N ILE A 11 0.223 -6.302 -6.504 1.00 0.00 N ATOM 174 CA ILE A 11 1.325 -6.258 -7.473 1.00 0.00 C ATOM 175 C ILE A 11 2.144 -7.542 -7.382 1.00 0.00 C ATOM 176 O ILE A 11 2.568 -8.096 -8.397 1.00 0.00 O ATOM 177 CB ILE A 11 2.221 -5.006 -7.205 1.00 0.00 C ATOM 178 CG1 ILE A 11 1.809 -4.342 -5.879 1.00 0.00 C ATOM 179 CG2 ILE A 11 2.062 -3.976 -8.334 1.00 0.00 C ATOM 180 CD1 ILE A 11 2.603 -3.053 -5.673 1.00 0.00 C ATOM 0 H ILE A 11 0.515 -6.201 -5.532 1.00 0.00 H new ATOM 0 HA ILE A 11 0.918 -6.178 -8.481 1.00 0.00 H new ATOM 0 HB ILE A 11 3.259 -5.336 -7.156 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.741 -4.124 -5.888 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.988 -5.026 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.694 -3.112 -8.129 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.359 -4.426 -9.281 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.021 -3.659 -8.393 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.306 -2.589 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.668 -3.283 -5.644 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.402 -2.367 -6.496 1.00 0.00 H new ATOM 192 N GLY A 12 2.354 -8.007 -6.160 1.00 0.00 N ATOM 193 CA GLY A 12 3.114 -9.226 -5.940 1.00 0.00 C ATOM 194 C GLY A 12 3.171 -9.574 -4.461 1.00 0.00 C ATOM 195 O GLY A 12 2.187 -9.425 -3.737 1.00 0.00 O ATOM 0 H GLY A 12 2.010 -7.561 -5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.658 -10.047 -6.493 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.125 -9.103 -6.327 1.00 0.00 H new ATOM 199 N THR A 13 4.334 -10.046 -4.025 1.00 0.00 N ATOM 200 CA THR A 13 4.535 -10.433 -2.628 1.00 0.00 C ATOM 201 C THR A 13 5.865 -9.911 -2.102 1.00 0.00 C ATOM 202 O THR A 13 6.764 -9.574 -2.873 1.00 0.00 O ATOM 203 CB THR A 13 4.502 -11.957 -2.505 1.00 0.00 C ATOM 204 OG1 THR A 13 5.555 -12.515 -3.277 1.00 0.00 O ATOM 205 CG2 THR A 13 3.159 -12.485 -3.011 1.00 0.00 C ATOM 0 H THR A 13 5.155 -10.171 -4.618 1.00 0.00 H new ATOM 0 HA THR A 13 3.732 -9.996 -2.034 1.00 0.00 H new ATOM 0 HB THR A 13 4.628 -12.240 -1.460 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.443 -13.487 -3.329 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.138 -13.571 -2.922 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.352 -12.057 -2.416 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.028 -12.204 -4.056 1.00 0.00 H new ATOM 213 N CYS A 14 5.982 -9.856 -0.778 1.00 0.00 N ATOM 214 CA CYS A 14 7.212 -9.383 -0.149 1.00 0.00 C ATOM 215 C CYS A 14 8.396 -10.238 -0.594 1.00 0.00 C ATOM 216 O CYS A 14 9.538 -9.975 -0.221 1.00 0.00 O ATOM 217 CB CYS A 14 7.063 -9.423 1.390 1.00 0.00 C ATOM 218 SG CYS A 14 6.845 -7.743 2.042 1.00 0.00 S ATOM 0 H CYS A 14 5.248 -10.130 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 14 7.397 -8.354 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.208 -10.041 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.945 -9.883 1.836 1.00 0.00 H new ATOM 223 N ILE A 15 8.116 -11.262 -1.392 1.00 0.00 N ATOM 224 CA ILE A 15 9.167 -12.139 -1.875 1.00 0.00 C ATOM 225 C ILE A 15 9.988 -11.428 -2.937 1.00 0.00 C ATOM 226 O ILE A 15 11.137 -11.785 -3.197 1.00 0.00 O ATOM 227 CB ILE A 15 8.559 -13.421 -2.444 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.546 -13.996 -1.442 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.666 -14.444 -2.699 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.183 -14.136 -0.055 1.00 0.00 C ATOM 0 H ILE A 15 7.178 -11.501 -1.714 1.00 0.00 H new ATOM 0 HA ILE A 15 9.821 -12.402 -1.044 1.00 0.00 H new ATOM 0 HB ILE A 15 8.053 -13.197 -3.383 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.674 -13.345 -1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.196 -14.969 -1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.231 -15.357 -3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.382 -14.035 -3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.176 -14.670 -1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.451 -14.545 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.041 -14.806 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.511 -13.157 0.295 1.00 0.00 H new ATOM 242 N GLU A 16 9.382 -10.418 -3.558 1.00 0.00 N ATOM 243 CA GLU A 16 10.048 -9.653 -4.607 1.00 0.00 C ATOM 244 C GLU A 16 9.843 -8.150 -4.409 1.00 0.00 C ATOM 245 O GLU A 16 10.702 -7.347 -4.774 1.00 0.00 O ATOM 246 CB GLU A 16 9.493 -10.082 -5.963 1.00 0.00 C ATOM 247 CG GLU A 16 7.964 -10.006 -5.947 1.00 0.00 C ATOM 248 CD GLU A 16 7.422 -10.225 -7.357 1.00 0.00 C ATOM 249 OE1 GLU A 16 8.096 -9.838 -8.296 1.00 0.00 O ATOM 250 OE2 GLU A 16 6.341 -10.779 -7.475 1.00 0.00 O ATOM 0 H GLU A 16 8.431 -10.111 -3.352 1.00 0.00 H new ATOM 0 HA GLU A 16 11.119 -9.852 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.890 -9.439 -6.748 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.813 -11.099 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.560 -10.760 -5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.643 -9.035 -5.570 1.00 0.00 H new ATOM 257 N PHE A 17 8.702 -7.778 -3.830 1.00 0.00 N ATOM 258 CA PHE A 17 8.375 -6.368 -3.588 1.00 0.00 C ATOM 259 C PHE A 17 8.300 -6.084 -2.084 1.00 0.00 C ATOM 260 O PHE A 17 7.253 -6.272 -1.466 1.00 0.00 O ATOM 261 CB PHE A 17 7.033 -6.050 -4.258 1.00 0.00 C ATOM 262 CG PHE A 17 7.048 -6.516 -5.710 1.00 0.00 C ATOM 263 CD1 PHE A 17 8.234 -6.496 -6.475 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.862 -6.977 -6.293 1.00 0.00 C ATOM 265 CE1 PHE A 17 8.222 -6.928 -7.797 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.857 -7.413 -7.624 1.00 0.00 C ATOM 267 CZ PHE A 17 7.036 -7.388 -8.376 1.00 0.00 C ATOM 0 H PHE A 17 7.985 -8.433 -3.518 1.00 0.00 H new ATOM 0 HA PHE A 17 9.156 -5.736 -4.011 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.223 -6.541 -3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.841 -4.978 -4.214 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.154 -6.144 -6.032 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.949 -6.997 -5.716 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.132 -6.908 -8.378 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.941 -7.769 -8.071 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.030 -7.724 -9.403 1.00 0.00 H new ATOM 277 N PRO A 18 9.390 -5.641 -1.483 1.00 0.00 N ATOM 278 CA PRO A 18 9.434 -5.342 -0.025 1.00 0.00 C ATOM 279 C PRO A 18 8.804 -3.988 0.280 1.00 0.00 C ATOM 280 O PRO A 18 8.331 -3.316 -0.616 1.00 0.00 O ATOM 281 CB PRO A 18 10.932 -5.378 0.313 1.00 0.00 C ATOM 282 CG PRO A 18 11.647 -5.045 -0.968 1.00 0.00 C ATOM 283 CD PRO A 18 10.689 -5.363 -2.128 1.00 0.00 C ATOM 0 HA PRO A 18 8.864 -6.053 0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.174 -4.658 1.095 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.227 -6.361 0.682 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.934 -3.994 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.564 -5.627 -1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.615 -4.524 -2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.036 -6.221 -2.703 1.00 0.00 H new ATOM 291 N THR A 19 8.796 -3.594 1.540 1.00 0.00 N ATOM 292 CA THR A 19 8.186 -2.321 1.917 1.00 0.00 C ATOM 293 C THR A 19 8.605 -1.207 0.963 1.00 0.00 C ATOM 294 O THR A 19 7.772 -0.443 0.476 1.00 0.00 O ATOM 295 CB THR A 19 8.628 -1.956 3.332 1.00 0.00 C ATOM 296 OG1 THR A 19 10.041 -2.073 3.427 1.00 0.00 O ATOM 297 CG2 THR A 19 7.968 -2.902 4.332 1.00 0.00 C ATOM 0 H THR A 19 9.197 -4.124 2.314 1.00 0.00 H new ATOM 0 HA THR A 19 7.102 -2.429 1.869 1.00 0.00 H new ATOM 0 HB THR A 19 8.331 -0.931 3.555 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.377 -1.443 4.098 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.284 -2.641 5.342 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.884 -2.813 4.256 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.264 -3.928 4.113 1.00 0.00 H new ATOM 305 N GLU A 20 9.896 -1.118 0.719 1.00 0.00 N ATOM 306 CA GLU A 20 10.446 -0.090 -0.164 1.00 0.00 C ATOM 307 C GLU A 20 9.740 -0.079 -1.528 1.00 0.00 C ATOM 308 O GLU A 20 9.017 0.863 -1.851 1.00 0.00 O ATOM 309 CB GLU A 20 11.967 -0.320 -0.373 1.00 0.00 C ATOM 310 CG GLU A 20 12.491 -1.308 0.669 1.00 0.00 C ATOM 311 CD GLU A 20 12.204 -0.787 2.072 1.00 0.00 C ATOM 312 OE1 GLU A 20 11.869 0.380 2.192 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.322 -1.562 3.008 1.00 0.00 O ATOM 0 H GLU A 20 10.594 -1.745 1.119 1.00 0.00 H new ATOM 0 HA GLU A 20 10.281 0.875 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.151 -0.704 -1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.502 0.626 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.019 -2.281 0.530 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.563 -1.453 0.538 1.00 0.00 H new ATOM 320 N LYS A 21 9.989 -1.115 -2.332 1.00 0.00 N ATOM 321 CA LYS A 21 9.405 -1.190 -3.675 1.00 0.00 C ATOM 322 C LYS A 21 7.886 -1.300 -3.613 1.00 0.00 C ATOM 323 O LYS A 21 7.167 -0.614 -4.326 1.00 0.00 O ATOM 324 CB LYS A 21 9.955 -2.411 -4.437 1.00 0.00 C ATOM 325 CG LYS A 21 9.955 -2.122 -5.942 1.00 0.00 C ATOM 326 CD LYS A 21 10.123 -3.418 -6.737 1.00 0.00 C ATOM 327 CE LYS A 21 11.251 -4.263 -6.136 1.00 0.00 C ATOM 328 NZ LYS A 21 11.648 -5.322 -7.105 1.00 0.00 N ATOM 0 H LYS A 21 10.583 -1.905 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 21 9.677 -0.272 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.967 -2.637 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.345 -3.289 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.022 -1.634 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.763 -1.432 -6.186 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.191 -3.983 -6.728 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.346 -3.188 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.107 -3.631 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.922 -4.716 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.487 -6.258 -6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.079 -5.231 -7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.656 -5.217 -7.340 1.00 0.00 H new ATOM 342 N CYS A 22 7.422 -2.194 -2.762 1.00 0.00 N ATOM 343 CA CYS A 22 5.998 -2.441 -2.596 1.00 0.00 C ATOM 344 C CYS A 22 5.217 -1.141 -2.590 1.00 0.00 C ATOM 345 O CYS A 22 4.339 -0.926 -3.428 1.00 0.00 O ATOM 346 CB CYS A 22 5.772 -3.179 -1.275 1.00 0.00 C ATOM 347 SG CYS A 22 4.004 -3.503 -1.031 1.00 0.00 S ATOM 0 H CYS A 22 8.017 -2.770 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 22 5.647 -3.046 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.324 -4.119 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.157 -2.584 -0.447 1.00 0.00 H new ATOM 352 N ASN A 23 5.534 -0.275 -1.640 1.00 0.00 N ATOM 353 CA ASN A 23 4.837 0.994 -1.547 1.00 0.00 C ATOM 354 C ASN A 23 5.161 1.871 -2.758 1.00 0.00 C ATOM 355 O ASN A 23 4.272 2.314 -3.463 1.00 0.00 O ATOM 356 CB ASN A 23 5.202 1.704 -0.218 1.00 0.00 C ATOM 357 CG ASN A 23 6.197 2.843 -0.437 1.00 0.00 C ATOM 358 OD1 ASN A 23 5.853 4.016 -0.273 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.411 2.559 -0.791 1.00 0.00 N ATOM 0 H ASN A 23 6.256 -0.425 -0.935 1.00 0.00 H new ATOM 0 HA ASN A 23 3.762 0.813 -1.549 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.297 2.096 0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.627 0.979 0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.088 3.308 -0.936 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.689 1.587 -0.925 1.00 0.00 H new ATOM 366 N LYS A 24 6.442 2.104 -2.996 1.00 0.00 N ATOM 367 CA LYS A 24 6.867 2.939 -4.112 1.00 0.00 C ATOM 368 C LYS A 24 6.090 2.587 -5.375 1.00 0.00 C ATOM 369 O LYS A 24 5.653 3.468 -6.113 1.00 0.00 O ATOM 370 CB LYS A 24 8.373 2.746 -4.338 1.00 0.00 C ATOM 371 CG LYS A 24 9.175 3.799 -3.563 1.00 0.00 C ATOM 372 CD LYS A 24 10.670 3.504 -3.705 1.00 0.00 C ATOM 373 CE LYS A 24 11.475 4.561 -2.949 1.00 0.00 C ATOM 374 NZ LYS A 24 12.928 4.257 -3.068 1.00 0.00 N ATOM 0 H LYS A 24 7.205 1.728 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 24 6.665 3.984 -3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.669 1.747 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.599 2.819 -5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.952 4.795 -3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.889 3.789 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.894 2.512 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.952 3.502 -4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.265 5.551 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.180 4.576 -1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.476 4.976 -2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.121 3.319 -2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.203 4.264 -4.071 1.00 0.00 H new ATOM 388 N THR A 25 5.911 1.302 -5.611 1.00 0.00 N ATOM 389 CA THR A 25 5.176 0.860 -6.776 1.00 0.00 C ATOM 390 C THR A 25 3.727 1.306 -6.663 1.00 0.00 C ATOM 391 O THR A 25 3.090 1.670 -7.649 1.00 0.00 O ATOM 392 CB THR A 25 5.258 -0.662 -6.918 1.00 0.00 C ATOM 393 OG1 THR A 25 6.603 -1.082 -6.734 1.00 0.00 O ATOM 394 CG2 THR A 25 4.784 -1.072 -8.313 1.00 0.00 C ATOM 0 H THR A 25 6.262 0.552 -5.016 1.00 0.00 H new ATOM 0 HA THR A 25 5.619 1.307 -7.666 1.00 0.00 H new ATOM 0 HB THR A 25 4.623 -1.131 -6.166 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.779 -1.207 -5.778 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.843 -2.156 -8.413 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.753 -0.750 -8.456 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.418 -0.603 -9.065 1.00 0.00 H new ATOM 402 N CYS A 26 3.208 1.267 -5.451 1.00 0.00 N ATOM 403 CA CYS A 26 1.834 1.674 -5.213 1.00 0.00 C ATOM 404 C CYS A 26 1.679 3.193 -5.331 1.00 0.00 C ATOM 405 O CYS A 26 0.655 3.696 -5.789 1.00 0.00 O ATOM 406 CB CYS A 26 1.408 1.216 -3.825 1.00 0.00 C ATOM 407 SG CYS A 26 1.187 -0.572 -3.814 1.00 0.00 S ATOM 0 H CYS A 26 3.712 0.960 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 26 1.198 1.212 -5.968 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.160 1.503 -3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.479 1.708 -3.539 1.00 0.00 H new ATOM 412 N ILE A 27 2.705 3.909 -4.904 1.00 0.00 N ATOM 413 CA ILE A 27 2.714 5.363 -4.929 1.00 0.00 C ATOM 414 C ILE A 27 2.617 5.865 -6.349 1.00 0.00 C ATOM 415 O ILE A 27 1.814 6.745 -6.661 1.00 0.00 O ATOM 416 CB ILE A 27 4.026 5.856 -4.301 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.173 5.280 -2.872 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.059 7.383 -4.263 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.558 6.210 -1.826 1.00 0.00 C ATOM 0 H ILE A 27 3.559 3.497 -4.528 1.00 0.00 H new ATOM 0 HA ILE A 27 1.859 5.741 -4.368 1.00 0.00 H new ATOM 0 HB ILE A 27 4.860 5.510 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.691 4.304 -2.821 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.228 5.126 -2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.995 7.716 -3.815 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.983 7.774 -5.278 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.222 7.750 -3.669 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.680 5.774 -0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.058 7.178 -1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.497 6.343 -2.036 1.00 0.00 H new ATOM 431 N GLU A 28 3.446 5.299 -7.210 1.00 0.00 N ATOM 432 CA GLU A 28 3.449 5.699 -8.596 1.00 0.00 C ATOM 433 C GLU A 28 2.180 5.222 -9.295 1.00 0.00 C ATOM 434 O GLU A 28 1.692 5.862 -10.227 1.00 0.00 O ATOM 435 CB GLU A 28 4.692 5.165 -9.315 1.00 0.00 C ATOM 436 CG GLU A 28 4.764 3.643 -9.204 1.00 0.00 C ATOM 437 CD GLU A 28 3.761 2.989 -10.154 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.312 3.661 -11.068 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.462 1.823 -9.959 1.00 0.00 O ATOM 0 H GLU A 28 4.117 4.569 -6.972 1.00 0.00 H new ATOM 0 HA GLU A 28 3.475 6.788 -8.635 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.666 5.458 -10.365 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.588 5.610 -8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.772 3.303 -9.440 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.556 3.337 -8.179 1.00 0.00 H new ATOM 446 N SER A 29 1.658 4.089 -8.837 1.00 0.00 N ATOM 447 CA SER A 29 0.449 3.516 -9.419 1.00 0.00 C ATOM 448 C SER A 29 -0.763 4.398 -9.136 1.00 0.00 C ATOM 449 O SER A 29 -1.884 4.058 -9.509 1.00 0.00 O ATOM 450 CB SER A 29 0.207 2.122 -8.842 1.00 0.00 C ATOM 451 OG SER A 29 1.275 1.264 -9.222 1.00 0.00 O ATOM 0 H SER A 29 2.052 3.550 -8.066 1.00 0.00 H new ATOM 0 HA SER A 29 0.588 3.450 -10.498 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.135 2.173 -7.756 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.741 1.725 -9.206 1.00 0.00 H new ATOM 0 HG SER A 29 2.128 1.666 -8.956 1.00 0.00 H new ATOM 457 N ASN A 30 -0.523 5.528 -8.474 1.00 0.00 N ATOM 458 CA ASN A 30 -1.592 6.467 -8.137 1.00 0.00 C ATOM 459 C ASN A 30 -2.437 5.941 -6.977 1.00 0.00 C ATOM 460 O ASN A 30 -3.665 6.031 -7.000 1.00 0.00 O ATOM 461 CB ASN A 30 -2.488 6.714 -9.363 1.00 0.00 C ATOM 462 CG ASN A 30 -3.203 8.058 -9.238 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.599 9.049 -8.826 1.00 0.00 O ATOM 464 ND2 ASN A 30 -4.463 8.148 -9.566 1.00 0.00 N ATOM 0 H ASN A 30 0.404 5.816 -8.160 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.132 7.407 -7.831 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.885 6.699 -10.271 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.221 5.912 -9.453 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.950 9.040 -9.481 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.961 7.326 -9.907 1.00 0.00 H new ATOM 471 N PHE A 31 -1.768 5.400 -5.957 1.00 0.00 N ATOM 472 CA PHE A 31 -2.449 4.867 -4.775 1.00 0.00 C ATOM 473 C PHE A 31 -1.792 5.388 -3.501 1.00 0.00 C ATOM 474 O PHE A 31 -0.652 5.851 -3.522 1.00 0.00 O ATOM 475 CB PHE A 31 -2.407 3.335 -4.786 1.00 0.00 C ATOM 476 CG PHE A 31 -3.408 2.805 -5.784 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.044 2.637 -7.124 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.703 2.484 -5.366 1.00 0.00 C ATOM 479 CE1 PHE A 31 -3.976 2.148 -8.048 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.636 1.994 -6.288 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.273 1.828 -7.629 1.00 0.00 C ATOM 0 H PHE A 31 -0.752 5.319 -5.926 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.487 5.198 -4.799 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.405 2.991 -5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.631 2.948 -3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.043 2.885 -7.446 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.984 2.614 -4.331 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.695 2.018 -9.083 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.636 1.744 -5.964 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.993 1.453 -8.341 1.00 0.00 H new ATOM 491 N ALA A 32 -2.524 5.310 -2.394 1.00 0.00 N ATOM 492 CA ALA A 32 -2.011 5.779 -1.110 1.00 0.00 C ATOM 493 C ALA A 32 -0.891 4.872 -0.605 1.00 0.00 C ATOM 494 O ALA A 32 -0.711 4.706 0.603 1.00 0.00 O ATOM 495 CB ALA A 32 -3.142 5.813 -0.081 1.00 0.00 C ATOM 0 H ALA A 32 -3.469 4.929 -2.359 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.609 6.783 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.754 6.164 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.926 6.488 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.554 4.811 0.040 1.00 0.00 H new ATOM 501 N GLY A 33 -0.142 4.290 -1.534 1.00 0.00 N ATOM 502 CA GLY A 33 0.959 3.405 -1.178 1.00 0.00 C ATOM 503 C GLY A 33 0.459 1.992 -0.923 1.00 0.00 C ATOM 504 O GLY A 33 -0.725 1.709 -1.084 1.00 0.00 O ATOM 0 H GLY A 33 -0.277 4.415 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.697 3.395 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.462 3.783 -0.288 1.00 0.00 H new ATOM 508 N GLY A 34 1.369 1.107 -0.528 1.00 0.00 N ATOM 509 CA GLY A 34 1.010 -0.282 -0.258 1.00 0.00 C ATOM 510 C GLY A 34 1.925 -0.878 0.799 1.00 0.00 C ATOM 511 O GLY A 34 2.906 -0.260 1.211 1.00 0.00 O ATOM 0 H GLY A 34 2.356 1.325 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.026 -0.336 0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.078 -0.865 -1.176 1.00 0.00 H new ATOM 515 N LYS A 35 1.590 -2.083 1.241 1.00 0.00 N ATOM 516 CA LYS A 35 2.377 -2.763 2.261 1.00 0.00 C ATOM 517 C LYS A 35 2.192 -4.272 2.162 1.00 0.00 C ATOM 518 O LYS A 35 1.460 -4.764 1.306 1.00 0.00 O ATOM 519 CB LYS A 35 1.933 -2.298 3.647 1.00 0.00 C ATOM 520 CG LYS A 35 0.395 -2.269 3.706 1.00 0.00 C ATOM 521 CD LYS A 35 -0.062 -2.408 5.156 1.00 0.00 C ATOM 522 CE LYS A 35 -1.572 -2.186 5.247 1.00 0.00 C ATOM 523 NZ LYS A 35 -1.999 -2.279 6.672 1.00 0.00 N ATOM 0 H LYS A 35 0.781 -2.609 0.910 1.00 0.00 H new ATOM 0 HA LYS A 35 3.428 -2.521 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.325 -2.969 4.411 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.335 -1.307 3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.022 -1.336 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.018 -3.079 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.193 -3.398 5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.460 -1.684 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.833 -1.209 4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.097 -2.931 4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.026 -2.128 6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.763 -3.221 7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.506 -1.553 7.230 1.00 0.00 H new ATOM 537 N CYS A 36 2.852 -4.999 3.063 1.00 0.00 N ATOM 538 CA CYS A 36 2.757 -6.457 3.095 1.00 0.00 C ATOM 539 C CYS A 36 1.853 -6.901 4.244 1.00 0.00 C ATOM 540 O CYS A 36 2.052 -6.508 5.393 1.00 0.00 O ATOM 541 CB CYS A 36 4.161 -7.059 3.265 1.00 0.00 C ATOM 542 SG CYS A 36 4.921 -7.282 1.636 1.00 0.00 S ATOM 0 H CYS A 36 3.458 -4.601 3.780 1.00 0.00 H new ATOM 0 HA CYS A 36 2.326 -6.809 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.778 -6.403 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.098 -8.016 3.783 1.00 0.00 H new ATOM 547 N VAL A 37 0.856 -7.725 3.921 1.00 0.00 N ATOM 548 CA VAL A 37 -0.082 -8.226 4.929 1.00 0.00 C ATOM 549 C VAL A 37 -0.343 -9.712 4.720 1.00 0.00 C ATOM 550 O VAL A 37 -0.122 -10.244 3.632 1.00 0.00 O ATOM 551 CB VAL A 37 -1.404 -7.461 4.838 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.154 -5.977 5.114 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.997 -7.628 3.437 1.00 0.00 C ATOM 0 H VAL A 37 0.676 -8.059 2.974 1.00 0.00 H new ATOM 0 HA VAL A 37 0.358 -8.077 5.915 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.103 -7.855 5.576 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.095 -5.431 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.734 -5.858 6.113 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.455 -5.583 4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.939 -7.083 3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.299 -7.235 2.697 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.176 -8.685 3.241 1.00 0.00 H new ATOM 563 N HIS A 38 -0.823 -10.380 5.770 1.00 0.00 N ATOM 564 CA HIS A 38 -1.121 -11.812 5.697 1.00 0.00 C ATOM 565 C HIS A 38 -2.624 -12.029 5.609 1.00 0.00 C ATOM 566 O HIS A 38 -3.414 -11.175 6.012 1.00 0.00 O ATOM 567 CB HIS A 38 -0.568 -12.530 6.935 1.00 0.00 C ATOM 568 CG HIS A 38 -0.736 -11.646 8.138 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.707 -11.881 9.098 1.00 0.00 N ATOM 570 CD2 HIS A 38 -0.070 -10.517 8.547 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.601 -10.916 10.029 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.618 -10.058 9.742 1.00 0.00 N ATOM 0 H HIS A 38 -1.013 -9.955 6.678 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.647 -12.222 4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.092 -13.474 7.087 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.485 -12.770 6.790 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.753 -10.055 8.022 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.233 -10.844 10.902 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.331 -9.242 10.282 1.00 0.00 H new ATOM 580 N ILE A 39 -3.010 -13.181 5.073 1.00 0.00 N ATOM 581 CA ILE A 39 -4.421 -13.523 4.920 1.00 0.00 C ATOM 582 C ILE A 39 -4.804 -14.629 5.895 1.00 0.00 C ATOM 583 O ILE A 39 -4.186 -15.694 5.915 1.00 0.00 O ATOM 584 CB ILE A 39 -4.666 -14.005 3.493 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.133 -12.971 2.491 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.166 -14.216 3.270 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.712 -11.581 2.785 1.00 0.00 C ATOM 0 H ILE A 39 -2.365 -13.896 4.736 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.027 -12.641 5.128 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.143 -14.949 3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.045 -12.935 2.542 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.395 -13.272 1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.337 -14.560 2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.537 -14.963 3.972 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.693 -13.275 3.429 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.321 -10.864 2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.799 -11.616 2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.428 -11.274 3.792 1.00 0.00 H new ATOM 599 N GLY A 40 -5.829 -14.373 6.700 1.00 0.00 N ATOM 600 CA GLY A 40 -6.289 -15.358 7.672 1.00 0.00 C ATOM 601 C GLY A 40 -5.113 -16.032 8.373 1.00 0.00 C ATOM 602 O GLY A 40 -4.621 -15.543 9.390 1.00 0.00 O ATOM 0 H GLY A 40 -6.354 -13.498 6.700 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.927 -14.873 8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.897 -16.111 7.171 1.00 0.00 H new ATOM 606 N GLN A 41 -4.672 -17.164 7.824 1.00 0.00 N ATOM 607 CA GLN A 41 -3.556 -17.912 8.403 1.00 0.00 C ATOM 608 C GLN A 41 -2.699 -18.535 7.301 1.00 0.00 C ATOM 609 O GLN A 41 -2.098 -19.591 7.494 1.00 0.00 O ATOM 610 CB GLN A 41 -4.091 -19.015 9.324 1.00 0.00 C ATOM 611 CG GLN A 41 -5.253 -19.743 8.641 1.00 0.00 C ATOM 612 CD GLN A 41 -6.510 -18.880 8.677 1.00 0.00 C ATOM 613 OE1 GLN A 41 -6.892 -18.379 9.734 1.00 0.00 O ATOM 614 NE2 GLN A 41 -7.179 -18.672 7.575 1.00 0.00 N ATOM 0 H GLN A 41 -5.069 -17.582 6.982 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.939 -17.223 8.980 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.296 -19.722 9.560 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.425 -18.583 10.268 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.991 -19.973 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.441 -20.693 9.141 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.861 -19.088 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.019 -18.094 7.590 1.00 0.00 H new ATOM 623 N SER A 42 -2.649 -17.871 6.147 1.00 0.00 N ATOM 624 CA SER A 42 -1.862 -18.365 5.021 1.00 0.00 C ATOM 625 C SER A 42 -0.411 -17.930 5.148 1.00 0.00 C ATOM 626 O SER A 42 0.441 -18.328 4.354 1.00 0.00 O ATOM 627 CB SER A 42 -2.430 -17.830 3.711 1.00 0.00 C ATOM 628 OG SER A 42 -3.711 -18.402 3.486 1.00 0.00 O ATOM 0 H SER A 42 -3.141 -16.995 5.969 1.00 0.00 H new ATOM 0 HA SER A 42 -1.910 -19.454 5.026 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.506 -16.743 3.751 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.761 -18.072 2.885 1.00 0.00 H new ATOM 0 HG SER A 42 -4.080 -18.059 2.645 1.00 0.00 H new ATOM 634 N LEU A 43 -0.142 -17.115 6.154 1.00 0.00 N ATOM 635 CA LEU A 43 1.203 -16.627 6.392 1.00 0.00 C ATOM 636 C LEU A 43 1.852 -16.167 5.081 1.00 0.00 C ATOM 637 O LEU A 43 3.074 -16.200 4.936 1.00 0.00 O ATOM 638 CB LEU A 43 2.033 -17.757 7.049 1.00 0.00 C ATOM 639 CG LEU A 43 2.752 -17.262 8.321 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.715 -16.116 7.966 1.00 0.00 C ATOM 641 CD2 LEU A 43 1.713 -16.797 9.371 1.00 0.00 C ATOM 0 H LEU A 43 -0.839 -16.778 6.819 1.00 0.00 H new ATOM 0 HA LEU A 43 1.167 -15.766 7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.379 -18.592 7.301 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.768 -18.132 6.337 1.00 0.00 H new ATOM 0 HG LEU A 43 3.330 -18.082 8.748 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.219 -15.771 8.869 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.456 -16.472 7.250 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.153 -15.291 7.527 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.230 -16.449 10.265 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.117 -15.984 8.957 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.060 -17.630 9.630 1.00 0.00 H new ATOM 653 N ASP A 44 1.026 -15.726 4.135 1.00 0.00 N ATOM 654 CA ASP A 44 1.522 -15.246 2.842 1.00 0.00 C ATOM 655 C ASP A 44 1.491 -13.722 2.810 1.00 0.00 C ATOM 656 O ASP A 44 0.432 -13.114 2.953 1.00 0.00 O ATOM 657 CB ASP A 44 0.657 -15.804 1.710 1.00 0.00 C ATOM 658 CG ASP A 44 1.355 -15.604 0.366 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.558 -15.398 0.368 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.675 -15.662 -0.644 1.00 0.00 O ATOM 0 H ASP A 44 0.012 -15.690 4.237 1.00 0.00 H new ATOM 0 HA ASP A 44 2.548 -15.587 2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.468 -16.865 1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.312 -15.305 1.703 1.00 0.00 H new ATOM 665 N PHE A 45 2.655 -13.102 2.626 1.00 0.00 N ATOM 666 CA PHE A 45 2.732 -11.646 2.586 1.00 0.00 C ATOM 667 C PHE A 45 2.495 -11.157 1.166 1.00 0.00 C ATOM 668 O PHE A 45 3.256 -11.472 0.252 1.00 0.00 O ATOM 669 CB PHE A 45 4.109 -11.184 3.061 1.00 0.00 C ATOM 670 CG PHE A 45 4.237 -11.408 4.551 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.590 -10.547 5.447 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.007 -12.473 5.038 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.711 -10.752 6.827 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.128 -12.677 6.417 1.00 0.00 C ATOM 675 CZ PHE A 45 4.480 -11.817 7.311 1.00 0.00 C ATOM 0 H PHE A 45 3.548 -13.580 2.504 1.00 0.00 H new ATOM 0 HA PHE A 45 1.967 -11.233 3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.889 -11.732 2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.249 -10.128 2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.998 -9.725 5.073 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.507 -13.137 4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.211 -10.089 7.518 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.721 -13.498 6.791 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.573 -11.975 8.375 1.00 0.00 H new ATOM 685 N VAL A 46 1.428 -10.383 0.992 1.00 0.00 N ATOM 686 CA VAL A 46 1.063 -9.849 -0.317 1.00 0.00 C ATOM 687 C VAL A 46 1.229 -8.337 -0.336 1.00 0.00 C ATOM 688 O VAL A 46 0.845 -7.654 0.614 1.00 0.00 O ATOM 689 CB VAL A 46 -0.389 -10.214 -0.635 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.537 -11.737 -0.653 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.313 -9.624 0.434 1.00 0.00 C ATOM 0 H VAL A 46 0.797 -10.110 1.746 1.00 0.00 H new ATOM 0 HA VAL A 46 1.720 -10.283 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.660 -9.809 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.570 -11.999 -0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.119 -12.157 -1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.265 -12.140 0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.346 -9.885 0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.044 -10.027 1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.207 -8.539 0.448 1.00 0.00 H new ATOM 701 N CYS A 47 1.794 -7.817 -1.426 1.00 0.00 N ATOM 702 CA CYS A 47 2.002 -6.382 -1.560 1.00 0.00 C ATOM 703 C CYS A 47 0.806 -5.776 -2.262 1.00 0.00 C ATOM 704 O CYS A 47 0.611 -5.986 -3.456 1.00 0.00 O ATOM 705 CB CYS A 47 3.257 -6.119 -2.394 1.00 0.00 C ATOM 706 SG CYS A 47 3.390 -4.352 -2.758 1.00 0.00 S ATOM 0 H CYS A 47 2.113 -8.368 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 47 2.123 -5.937 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.141 -6.456 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.214 -6.689 -3.322 1.00 0.00 H new ATOM 711 N VAL A 48 -0.012 -5.034 -1.516 1.00 0.00 N ATOM 712 CA VAL A 48 -1.209 -4.426 -2.093 1.00 0.00 C ATOM 713 C VAL A 48 -1.209 -2.924 -1.866 1.00 0.00 C ATOM 714 O VAL A 48 -0.653 -2.432 -0.883 1.00 0.00 O ATOM 715 CB VAL A 48 -2.462 -5.063 -1.473 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.659 -4.557 -0.043 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.691 -4.704 -2.313 1.00 0.00 C ATOM 0 H VAL A 48 0.130 -4.841 -0.524 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.213 -4.605 -3.168 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.334 -6.145 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.550 -5.016 0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.790 -4.821 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.778 -3.474 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.579 -5.157 -1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.811 -3.621 -2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.560 -5.078 -3.328 1.00 0.00 H new ATOM 727 N CYS A 49 -1.831 -2.194 -2.790 1.00 0.00 N ATOM 728 CA CYS A 49 -1.895 -0.743 -2.690 1.00 0.00 C ATOM 729 C CYS A 49 -3.222 -0.345 -2.077 1.00 0.00 C ATOM 730 O CYS A 49 -4.146 -1.155 -2.022 1.00 0.00 O ATOM 731 CB CYS A 49 -1.761 -0.101 -4.070 1.00 0.00 C ATOM 732 SG CYS A 49 -0.419 -0.886 -4.984 1.00 0.00 S ATOM 0 H CYS A 49 -2.294 -2.584 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.073 -0.396 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.696 -0.203 -4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.567 0.967 -3.967 1.00 0.00 H new ATOM 737 N PHE A 50 -3.314 0.893 -1.597 1.00 0.00 N ATOM 738 CA PHE A 50 -4.543 1.369 -0.963 1.00 0.00 C ATOM 739 C PHE A 50 -5.126 2.569 -1.715 1.00 0.00 C ATOM 740 O PHE A 50 -4.380 3.424 -2.197 1.00 0.00 O ATOM 741 CB PHE A 50 -4.243 1.780 0.486 1.00 0.00 C ATOM 742 CG PHE A 50 -4.211 0.554 1.364 1.00 0.00 C ATOM 743 CD1 PHE A 50 -3.018 -0.157 1.530 1.00 0.00 C ATOM 744 CD2 PHE A 50 -5.379 0.126 2.004 1.00 0.00 C ATOM 745 CE1 PHE A 50 -2.992 -1.298 2.336 1.00 0.00 C ATOM 746 CE2 PHE A 50 -5.354 -1.016 2.812 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.160 -1.729 2.978 1.00 0.00 C ATOM 0 H PHE A 50 -2.561 1.580 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.273 0.560 -0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.287 2.301 0.536 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.003 2.475 0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -2.117 0.176 1.035 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.299 0.677 1.875 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -2.071 -1.848 2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.255 -1.347 3.307 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.140 -2.611 3.601 1.00 0.00 H new ATOM 757 N PRO A 51 -6.434 2.668 -1.808 1.00 0.00 N ATOM 758 CA PRO A 51 -7.099 3.814 -2.498 1.00 0.00 C ATOM 759 C PRO A 51 -6.832 5.145 -1.787 1.00 0.00 C ATOM 760 O PRO A 51 -6.653 5.186 -0.569 1.00 0.00 O ATOM 761 CB PRO A 51 -8.593 3.441 -2.459 1.00 0.00 C ATOM 762 CG PRO A 51 -8.727 2.503 -1.308 1.00 0.00 C ATOM 763 CD PRO A 51 -7.431 1.711 -1.278 1.00 0.00 C ATOM 0 HA PRO A 51 -6.726 3.964 -3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.217 4.324 -2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.907 2.970 -3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.877 3.046 -0.375 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.586 1.845 -1.436 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.181 1.388 -0.268 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.494 0.814 -1.893 1.00 0.00 H new