USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 ASN : amide:sc= -1.44! C(o=-0.7!,f=-6.4!) USER MOD Set 2.2: A 52 LYS NZ :NH3+ 157:sc= 0.739 (180deg=-0.324) USER MOD Single : A 5 THR OG1 : rot -25:sc= 0.249 USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00304 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.0193 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -140:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.108 K(o=-0.11,f=-6.3!) USER MOD Single : A 47 TYR OH : rot 23:sc= 1.8 USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.080 0.783 -0.925 1.00 0.00 N ATOM 65 CA THR A 5 8.156 -0.171 -1.504 1.00 0.00 C ATOM 66 C THR A 5 8.780 -1.055 -2.571 1.00 0.00 C ATOM 67 O THR A 5 9.883 -0.814 -3.069 1.00 0.00 O ATOM 68 CB THR A 5 6.972 0.568 -2.117 1.00 0.00 C ATOM 69 OG1 THR A 5 7.410 1.629 -2.942 1.00 0.00 O ATOM 70 CG2 THR A 5 6.026 1.137 -1.097 1.00 0.00 C ATOM 0 HA THR A 5 7.841 -0.821 -0.688 1.00 0.00 H new ATOM 0 HB THR A 5 6.438 -0.184 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.299 1.923 -2.653 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.208 1.649 -1.605 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.624 0.331 -0.484 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.558 1.845 -0.462 1.00 0.00 H new ATOM 78 N VAL A 6 8.001 -2.054 -2.933 1.00 0.00 N ATOM 79 CA VAL A 6 8.330 -3.010 -3.971 1.00 0.00 C ATOM 80 C VAL A 6 7.149 -3.014 -4.908 1.00 0.00 C ATOM 81 O VAL A 6 6.293 -2.143 -4.791 1.00 0.00 O ATOM 82 CB VAL A 6 8.525 -4.444 -3.417 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.744 -5.108 -4.038 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.611 -4.446 -1.896 1.00 0.00 C ATOM 0 H VAL A 6 7.094 -2.228 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 6 9.267 -2.726 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 6 7.648 -5.028 -3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.857 -6.113 -3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.616 -5.166 -5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.634 -4.522 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.748 -5.467 -1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.456 -3.835 -1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.691 -4.037 -1.479 1.00 0.00 H new ATOM 94 N GLY A 7 7.083 -3.996 -5.789 1.00 0.00 N ATOM 95 CA GLY A 7 5.950 -4.126 -6.709 1.00 0.00 C ATOM 96 C GLY A 7 5.402 -2.792 -7.193 1.00 0.00 C ATOM 97 O GLY A 7 6.153 -1.920 -7.635 1.00 0.00 O ATOM 0 H GLY A 7 7.796 -4.718 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.259 -4.717 -7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.152 -4.679 -6.213 1.00 0.00 H new ATOM 101 N GLY A 8 4.086 -2.637 -7.037 1.00 0.00 N ATOM 102 CA GLY A 8 3.387 -1.404 -7.384 1.00 0.00 C ATOM 103 C GLY A 8 3.801 -0.756 -8.692 1.00 0.00 C ATOM 104 O GLY A 8 4.187 -1.426 -9.650 1.00 0.00 O ATOM 0 H GLY A 8 3.476 -3.366 -6.666 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.318 -1.614 -7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.538 -0.684 -6.580 1.00 0.00 H new ATOM 108 N ASN A 9 3.710 0.568 -8.716 1.00 0.00 N ATOM 109 CA ASN A 9 4.068 1.359 -9.888 1.00 0.00 C ATOM 110 C ASN A 9 4.933 2.530 -9.459 1.00 0.00 C ATOM 111 O ASN A 9 5.802 2.988 -10.203 1.00 0.00 O ATOM 112 CB ASN A 9 2.806 1.866 -10.600 1.00 0.00 C ATOM 113 CG ASN A 9 2.095 2.974 -9.852 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.463 4.148 -9.916 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.092 2.585 -9.107 1.00 0.00 N ATOM 0 H ASN A 9 3.386 1.124 -7.924 1.00 0.00 H new ATOM 0 HA ASN A 9 4.625 0.733 -10.585 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.078 2.225 -11.593 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.117 1.033 -10.740 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.579 3.266 -8.547 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.824 1.601 -9.086 1.00 0.00 H new ATOM 147 N ALA A 13 8.651 4.400 -3.300 1.00 0.00 N ATOM 148 CA ALA A 13 8.191 5.548 -2.531 1.00 0.00 C ATOM 149 C ALA A 13 7.528 5.109 -1.234 1.00 0.00 C ATOM 150 O ALA A 13 6.763 4.150 -1.214 1.00 0.00 O ATOM 151 CB ALA A 13 7.234 6.400 -3.352 1.00 0.00 C ATOM 0 HA ALA A 13 9.064 6.151 -2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.903 7.252 -2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.742 6.758 -4.247 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.370 5.801 -3.640 1.00 0.00 H new ATOM 157 N PRO A 14 7.810 5.822 -0.136 1.00 0.00 N ATOM 158 CA PRO A 14 7.239 5.516 1.182 1.00 0.00 C ATOM 159 C PRO A 14 5.713 5.516 1.168 1.00 0.00 C ATOM 160 O PRO A 14 5.086 6.435 0.640 1.00 0.00 O ATOM 161 CB PRO A 14 7.750 6.655 2.070 1.00 0.00 C ATOM 162 CG PRO A 14 8.960 7.182 1.373 1.00 0.00 C ATOM 163 CD PRO A 14 8.708 6.988 -0.098 1.00 0.00 C ATOM 0 HA PRO A 14 7.529 4.522 1.523 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.994 7.431 2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.996 6.295 3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.117 8.235 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.856 6.648 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.245 7.867 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.633 6.801 -0.644 1.00 0.00 H new ATOM 171 N CYS A 15 5.115 4.486 1.747 1.00 0.00 N ATOM 172 CA CYS A 15 3.662 4.389 1.792 1.00 0.00 C ATOM 173 C CYS A 15 3.081 5.354 2.821 1.00 0.00 C ATOM 174 O CYS A 15 3.531 5.400 3.967 1.00 0.00 O ATOM 175 CB CYS A 15 3.230 2.959 2.107 1.00 0.00 C ATOM 176 SG CYS A 15 3.386 1.828 0.687 1.00 0.00 S ATOM 0 H CYS A 15 5.608 3.710 2.189 1.00 0.00 H new ATOM 0 HA CYS A 15 3.277 4.663 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.831 2.579 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.194 2.966 2.444 1.00 0.00 H new ATOM 181 N VAL A 16 2.080 6.122 2.405 1.00 0.00 N ATOM 182 CA VAL A 16 1.433 7.089 3.284 1.00 0.00 C ATOM 183 C VAL A 16 0.366 6.416 4.144 1.00 0.00 C ATOM 184 O VAL A 16 -0.603 5.865 3.624 1.00 0.00 O ATOM 185 CB VAL A 16 0.787 8.229 2.463 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.078 9.235 3.360 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.833 8.935 1.620 1.00 0.00 C ATOM 0 H VAL A 16 1.698 6.093 1.460 1.00 0.00 H new ATOM 0 HA VAL A 16 2.201 7.507 3.935 1.00 0.00 H new ATOM 0 HB VAL A 16 0.042 7.778 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.363 10.021 2.747 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.707 8.730 3.923 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.796 9.675 4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.361 9.734 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.600 9.357 2.270 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.291 8.221 0.935 1.00 0.00 H new ATOM 197 N PHE A 17 0.558 6.452 5.459 1.00 0.00 N ATOM 198 CA PHE A 17 -0.378 5.837 6.382 1.00 0.00 C ATOM 199 C PHE A 17 -0.994 6.868 7.315 1.00 0.00 C ATOM 200 O PHE A 17 -0.321 7.797 7.766 1.00 0.00 O ATOM 201 CB PHE A 17 0.332 4.778 7.216 1.00 0.00 C ATOM 202 CG PHE A 17 0.734 3.555 6.453 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.209 3.280 5.202 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.653 2.682 6.992 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.601 2.155 4.505 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.056 1.558 6.305 1.00 0.00 C ATOM 207 CZ PHE A 17 1.531 1.287 5.052 1.00 0.00 C ATOM 0 H PHE A 17 1.356 6.903 5.906 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.172 5.380 5.792 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.222 5.221 7.662 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.322 4.481 8.036 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.515 3.953 4.767 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.065 2.882 7.970 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.181 1.951 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.781 0.888 6.743 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.844 0.408 4.508 1.00 0.00 H new ATOM 217 N PRO A 18 -2.285 6.710 7.624 1.00 0.00 N ATOM 218 CA PRO A 18 -3.099 5.622 7.101 1.00 0.00 C ATOM 219 C PRO A 18 -3.692 5.964 5.740 1.00 0.00 C ATOM 220 O PRO A 18 -4.167 7.083 5.528 1.00 0.00 O ATOM 221 CB PRO A 18 -4.225 5.484 8.143 1.00 0.00 C ATOM 222 CG PRO A 18 -4.027 6.599 9.133 1.00 0.00 C ATOM 223 CD PRO A 18 -3.071 7.575 8.503 1.00 0.00 C ATOM 0 HA PRO A 18 -2.519 4.711 6.954 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.204 5.555 7.669 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.180 4.513 8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.976 7.083 9.365 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.626 6.216 10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.592 8.355 7.948 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.449 8.074 9.246 1.00 0.00 H new ATOM 231 N PHE A 19 -3.707 5.002 4.829 1.00 0.00 N ATOM 232 CA PHE A 19 -4.301 5.246 3.528 1.00 0.00 C ATOM 233 C PHE A 19 -5.691 4.660 3.508 1.00 0.00 C ATOM 234 O PHE A 19 -6.245 4.346 4.561 1.00 0.00 O ATOM 235 CB PHE A 19 -3.438 4.726 2.356 1.00 0.00 C ATOM 236 CG PHE A 19 -3.230 3.234 2.271 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.382 2.581 3.146 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.859 2.492 1.283 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.164 1.220 3.039 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.649 1.132 1.175 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.798 0.495 2.052 1.00 0.00 C ATOM 0 H PHE A 19 -3.323 4.066 4.963 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.357 6.324 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.896 5.058 1.424 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.459 5.202 2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.883 3.141 3.923 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.523 2.985 0.588 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.497 0.724 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.151 0.567 0.404 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.628 -0.568 1.967 1.00 0.00 H new ATOM 251 N THR A 20 -6.277 4.542 2.343 1.00 0.00 N ATOM 252 CA THR A 20 -7.623 4.013 2.239 1.00 0.00 C ATOM 253 C THR A 20 -7.820 3.274 0.929 1.00 0.00 C ATOM 254 O THR A 20 -7.576 3.818 -0.152 1.00 0.00 O ATOM 255 CB THR A 20 -8.639 5.162 2.363 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.561 5.783 3.637 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.074 4.744 2.160 1.00 0.00 C ATOM 0 H THR A 20 -5.850 4.802 1.454 1.00 0.00 H new ATOM 0 HA THR A 20 -7.780 3.301 3.050 1.00 0.00 H new ATOM 0 HB THR A 20 -8.362 5.849 1.563 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.216 6.510 3.687 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.724 5.613 2.264 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.192 4.320 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.344 3.997 2.906 1.00 0.00 H new ATOM 265 N PHE A 21 -8.274 2.038 1.036 1.00 0.00 N ATOM 266 CA PHE A 21 -8.527 1.225 -0.127 1.00 0.00 C ATOM 267 C PHE A 21 -9.910 0.638 -0.043 1.00 0.00 C ATOM 268 O PHE A 21 -10.293 0.117 1.000 1.00 0.00 O ATOM 269 CB PHE A 21 -7.551 0.067 -0.200 1.00 0.00 C ATOM 270 CG PHE A 21 -7.494 -0.635 -1.533 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.015 0.010 -2.653 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.876 -1.961 -1.654 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.911 -0.652 -3.861 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.785 -2.623 -2.863 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.292 -1.970 -3.968 1.00 0.00 C ATOM 0 H PHE A 21 -8.474 1.579 1.924 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.419 1.861 -1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.554 0.436 0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.817 -0.661 0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.717 1.046 -2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.251 -2.486 -0.788 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.528 -0.132 -4.727 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.101 -3.653 -2.940 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.204 -2.487 -4.912 1.00 0.00 H new ATOM 285 N LEU A 22 -10.582 0.628 -1.176 1.00 0.00 N ATOM 286 CA LEU A 22 -11.871 0.025 -1.346 1.00 0.00 C ATOM 287 C LEU A 22 -12.770 0.114 -0.119 1.00 0.00 C ATOM 288 O LEU A 22 -13.419 -0.851 0.282 1.00 0.00 O ATOM 289 CB LEU A 22 -11.566 -1.383 -1.767 1.00 0.00 C ATOM 290 CG LEU A 22 -11.204 -1.535 -3.240 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.416 -1.347 -4.064 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.180 -0.532 -3.695 1.00 0.00 C ATOM 0 H LEU A 22 -10.225 1.057 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.464 0.556 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.741 -1.760 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.432 -2.009 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.783 -2.533 -3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -12.160 -1.455 -5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.160 -2.096 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.823 -0.351 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.962 -0.689 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.569 0.476 -3.550 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.266 -0.655 -3.114 1.00 0.00 H new ATOM 304 N GLY A 23 -12.828 1.312 0.426 1.00 0.00 N ATOM 305 CA GLY A 23 -13.680 1.583 1.568 1.00 0.00 C ATOM 306 C GLY A 23 -13.031 1.423 2.941 1.00 0.00 C ATOM 307 O GLY A 23 -13.630 1.832 3.937 1.00 0.00 O ATOM 0 H GLY A 23 -12.294 2.116 0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.055 2.603 1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.544 0.920 1.517 1.00 0.00 H new ATOM 311 N ASN A 24 -11.842 0.823 3.034 1.00 0.00 N ATOM 312 CA ASN A 24 -11.209 0.625 4.330 1.00 0.00 C ATOM 313 C ASN A 24 -9.914 1.410 4.468 1.00 0.00 C ATOM 314 O ASN A 24 -9.067 1.398 3.577 1.00 0.00 O ATOM 315 CB ASN A 24 -10.923 -0.857 4.529 1.00 0.00 C ATOM 316 CG ASN A 24 -12.165 -1.705 4.422 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.017 -1.695 5.307 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.283 -2.429 3.319 1.00 0.00 N ATOM 0 H ASN A 24 -11.309 0.472 2.238 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.898 0.991 5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.197 -1.186 3.786 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.468 -1.007 5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.109 -3.011 3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.548 -2.404 2.612 1.00 0.00 H new ATOM 325 N LYS A 25 -9.757 2.068 5.608 1.00 0.00 N ATOM 326 CA LYS A 25 -8.573 2.828 5.905 1.00 0.00 C ATOM 327 C LYS A 25 -7.469 1.875 6.343 1.00 0.00 C ATOM 328 O LYS A 25 -7.671 1.083 7.263 1.00 0.00 O ATOM 329 CB LYS A 25 -8.903 3.808 7.021 1.00 0.00 C ATOM 330 CG LYS A 25 -10.072 4.728 6.700 1.00 0.00 C ATOM 331 CD LYS A 25 -10.467 5.566 7.906 1.00 0.00 C ATOM 332 CE LYS A 25 -9.393 6.588 8.256 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.695 7.313 9.517 1.00 0.00 N ATOM 0 H LYS A 25 -10.457 2.083 6.350 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.233 3.378 5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.131 3.249 7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.022 4.414 7.233 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.804 5.384 5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.925 4.134 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.406 6.080 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.642 4.914 8.762 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.431 6.083 8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.298 7.305 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.937 7.997 9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.600 7.817 9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.760 6.633 10.301 1.00 0.00 H new ATOM 347 N TYR A 26 -6.317 1.926 5.684 1.00 0.00 N ATOM 348 CA TYR A 26 -5.236 1.034 6.029 1.00 0.00 C ATOM 349 C TYR A 26 -4.104 1.778 6.684 1.00 0.00 C ATOM 350 O TYR A 26 -3.493 2.672 6.102 1.00 0.00 O ATOM 351 CB TYR A 26 -4.739 0.286 4.807 1.00 0.00 C ATOM 352 CG TYR A 26 -5.807 -0.513 4.103 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.889 -1.035 4.795 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.713 -0.778 2.752 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.843 -1.798 4.155 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.664 -1.532 2.104 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.727 -2.045 2.807 1.00 0.00 C ATOM 358 OH TYR A 26 -8.679 -2.803 2.155 1.00 0.00 O ATOM 0 H TYR A 26 -6.116 2.570 4.919 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.624 0.308 6.744 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.312 1.001 4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.935 -0.386 5.107 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.986 -0.841 5.853 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.877 -0.386 2.192 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.678 -2.200 4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.575 -1.720 1.044 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.444 -2.878 1.207 1.00 0.00 H new ATOM 368 N GLU A 27 -3.837 1.391 7.905 1.00 0.00 N ATOM 369 CA GLU A 27 -2.788 1.988 8.703 1.00 0.00 C ATOM 370 C GLU A 27 -1.479 1.234 8.530 1.00 0.00 C ATOM 371 O GLU A 27 -0.432 1.675 8.995 1.00 0.00 O ATOM 372 CB GLU A 27 -3.233 1.987 10.158 1.00 0.00 C ATOM 373 CG GLU A 27 -4.479 2.828 10.408 1.00 0.00 C ATOM 374 CD GLU A 27 -5.169 2.494 11.709 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.609 1.338 11.867 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.284 3.388 12.572 1.00 0.00 O ATOM 0 H GLU A 27 -4.345 0.645 8.381 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.612 3.012 8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.427 0.961 10.471 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.420 2.361 10.780 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.204 3.883 10.410 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.179 2.683 9.585 1.00 0.00 H new ATOM 383 N SER A 28 -1.551 0.099 7.855 1.00 0.00 N ATOM 384 CA SER A 28 -0.395 -0.722 7.591 1.00 0.00 C ATOM 385 C SER A 28 -0.501 -1.276 6.178 1.00 0.00 C ATOM 386 O SER A 28 -1.319 -0.804 5.386 1.00 0.00 O ATOM 387 CB SER A 28 -0.336 -1.855 8.607 1.00 0.00 C ATOM 388 OG SER A 28 -1.587 -2.517 8.718 1.00 0.00 O ATOM 0 H SER A 28 -2.421 -0.275 7.475 1.00 0.00 H new ATOM 0 HA SER A 28 0.517 -0.132 7.677 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.431 -2.571 8.312 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.045 -1.459 9.580 1.00 0.00 H new ATOM 0 HG SER A 28 -1.517 -3.240 9.376 1.00 0.00 H new ATOM 394 N CYS A 29 0.293 -2.287 5.852 1.00 0.00 N ATOM 395 CA CYS A 29 0.218 -2.880 4.532 1.00 0.00 C ATOM 396 C CYS A 29 -1.064 -3.700 4.404 1.00 0.00 C ATOM 397 O CYS A 29 -1.758 -3.958 5.393 1.00 0.00 O ATOM 398 CB CYS A 29 1.438 -3.750 4.250 1.00 0.00 C ATOM 399 SG CYS A 29 3.026 -2.844 4.248 1.00 0.00 S ATOM 0 H CYS A 29 0.984 -2.705 6.475 1.00 0.00 H new ATOM 0 HA CYS A 29 0.204 -2.078 3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.486 -4.541 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.308 -4.234 3.282 1.00 0.00 H new ATOM 404 N THR A 30 -1.375 -4.092 3.186 1.00 0.00 N ATOM 405 CA THR A 30 -2.577 -4.865 2.906 1.00 0.00 C ATOM 406 C THR A 30 -2.350 -5.774 1.713 1.00 0.00 C ATOM 407 O THR A 30 -1.409 -5.589 0.950 1.00 0.00 O ATOM 408 CB THR A 30 -3.748 -3.920 2.585 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.953 -4.647 2.454 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.539 -3.146 1.296 1.00 0.00 C ATOM 0 H THR A 30 -0.808 -3.887 2.363 1.00 0.00 H new ATOM 0 HA THR A 30 -2.812 -5.463 3.786 1.00 0.00 H new ATOM 0 HB THR A 30 -3.800 -3.218 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.715 -4.042 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.396 -2.495 1.119 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.635 -2.542 1.377 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.436 -3.844 0.465 1.00 0.00 H new ATOM 418 N SER A 31 -3.246 -6.713 1.518 1.00 0.00 N ATOM 419 CA SER A 31 -3.180 -7.597 0.379 1.00 0.00 C ATOM 420 C SER A 31 -4.467 -7.419 -0.417 1.00 0.00 C ATOM 421 O SER A 31 -4.884 -8.284 -1.189 1.00 0.00 O ATOM 422 CB SER A 31 -2.974 -9.040 0.834 1.00 0.00 C ATOM 423 OG SER A 31 -3.934 -9.422 1.807 1.00 0.00 O ATOM 0 H SER A 31 -4.036 -6.885 2.140 1.00 0.00 H new ATOM 0 HA SER A 31 -2.329 -7.354 -0.257 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.041 -9.707 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.972 -9.153 1.247 1.00 0.00 H new ATOM 0 HG SER A 31 -3.776 -10.351 2.076 1.00 0.00 H new ATOM 429 N ALA A 32 -5.087 -6.258 -0.188 1.00 0.00 N ATOM 430 CA ALA A 32 -6.339 -5.869 -0.824 1.00 0.00 C ATOM 431 C ALA A 32 -6.215 -5.795 -2.335 1.00 0.00 C ATOM 432 O ALA A 32 -5.204 -5.334 -2.860 1.00 0.00 O ATOM 433 CB ALA A 32 -6.787 -4.518 -0.273 1.00 0.00 C ATOM 0 H ALA A 32 -4.724 -5.554 0.455 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.082 -6.634 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.724 -4.224 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.934 -4.595 0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.024 -3.769 -0.482 1.00 0.00 H new ATOM 439 N GLY A 33 -7.253 -6.250 -3.026 1.00 0.00 N ATOM 440 CA GLY A 33 -7.255 -6.228 -4.480 1.00 0.00 C ATOM 441 C GLY A 33 -6.344 -7.275 -5.083 1.00 0.00 C ATOM 442 O GLY A 33 -6.336 -7.477 -6.299 1.00 0.00 O ATOM 0 H GLY A 33 -8.098 -6.636 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.272 -6.387 -4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.945 -5.241 -4.824 1.00 0.00 H new ATOM 446 N ARG A 34 -5.563 -7.938 -4.244 1.00 0.00 N ATOM 447 CA ARG A 34 -4.647 -8.948 -4.716 1.00 0.00 C ATOM 448 C ARG A 34 -5.161 -10.340 -4.388 1.00 0.00 C ATOM 449 O ARG A 34 -5.480 -11.124 -5.286 1.00 0.00 O ATOM 450 CB ARG A 34 -3.268 -8.750 -4.087 1.00 0.00 C ATOM 451 CG ARG A 34 -2.711 -7.339 -4.218 1.00 0.00 C ATOM 452 CD ARG A 34 -1.196 -7.352 -4.232 1.00 0.00 C ATOM 453 NE ARG A 34 -0.664 -8.179 -5.312 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.705 -7.834 -6.601 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.230 -6.665 -6.961 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.229 -8.654 -7.527 1.00 0.00 N ATOM 0 H ARG A 34 -5.550 -7.790 -3.235 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.567 -8.850 -5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.325 -9.008 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.569 -9.447 -4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.083 -6.881 -5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.065 -6.726 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.826 -6.332 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.828 -7.724 -3.276 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.236 -9.072 -5.067 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.601 -6.033 -6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.261 -6.402 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.171 -9.552 -7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.262 -8.387 -8.511 1.00 0.00 H new ATOM 500 N LYS A 38 1.320 -11.417 -2.164 1.00 0.00 N ATOM 501 CA LYS A 38 2.153 -10.234 -2.082 1.00 0.00 C ATOM 502 C LYS A 38 1.379 -9.070 -1.476 1.00 0.00 C ATOM 503 O LYS A 38 0.423 -8.573 -2.068 1.00 0.00 O ATOM 504 CB LYS A 38 2.640 -9.846 -3.481 1.00 0.00 C ATOM 505 CG LYS A 38 3.064 -11.028 -4.348 1.00 0.00 C ATOM 506 CD LYS A 38 1.896 -11.645 -5.100 1.00 0.00 C ATOM 507 CE LYS A 38 2.348 -12.786 -5.994 1.00 0.00 C ATOM 508 NZ LYS A 38 1.196 -13.469 -6.649 1.00 0.00 N ATOM 0 HA LYS A 38 3.007 -10.458 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.845 -9.302 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.483 -9.162 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.819 -10.699 -5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.529 -11.787 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.156 -12.011 -4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.406 -10.881 -5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.025 -12.403 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.911 -13.509 -5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.547 -14.242 -7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.563 -13.857 -5.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.674 -12.785 -7.233 1.00 0.00 H new ATOM 522 N MET A 39 1.790 -8.627 -0.298 1.00 0.00 N ATOM 523 CA MET A 39 1.122 -7.519 0.353 1.00 0.00 C ATOM 524 C MET A 39 1.734 -6.202 -0.108 1.00 0.00 C ATOM 525 O MET A 39 2.926 -6.130 -0.397 1.00 0.00 O ATOM 526 CB MET A 39 1.208 -7.658 1.868 1.00 0.00 C ATOM 527 CG MET A 39 0.658 -8.970 2.404 1.00 0.00 C ATOM 528 SD MET A 39 0.783 -9.079 4.199 1.00 0.00 S ATOM 529 CE MET A 39 -0.107 -10.599 4.506 1.00 0.00 C ATOM 0 H MET A 39 2.577 -9.016 0.221 1.00 0.00 H new ATOM 0 HA MET A 39 0.068 -7.528 0.075 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.250 -7.562 2.172 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.664 -6.833 2.329 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.386 -9.072 2.107 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.201 -9.801 1.953 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.118 -10.804 5.576 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.131 -10.500 4.145 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.384 -11.420 3.984 1.00 0.00 H new ATOM 539 N TRP A 40 0.906 -5.171 -0.197 1.00 0.00 N ATOM 540 CA TRP A 40 1.341 -3.857 -0.655 1.00 0.00 C ATOM 541 C TRP A 40 0.802 -2.750 0.252 1.00 0.00 C ATOM 542 O TRP A 40 0.318 -3.009 1.354 1.00 0.00 O ATOM 543 CB TRP A 40 0.843 -3.621 -2.087 1.00 0.00 C ATOM 544 CG TRP A 40 -0.655 -3.685 -2.201 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.457 -4.789 -2.106 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.536 -2.577 -2.389 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.772 -4.426 -2.238 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.847 -3.078 -2.410 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.339 -1.209 -2.545 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.954 -2.257 -2.577 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.440 -0.392 -2.711 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.731 -0.919 -2.722 1.00 0.00 C ATOM 0 H TRP A 40 -0.084 -5.220 0.045 1.00 0.00 H new ATOM 0 HA TRP A 40 2.430 -3.831 -0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.188 -2.646 -2.430 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.285 -4.366 -2.748 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.106 -5.798 -1.950 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.567 -5.064 -2.212 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.342 -0.793 -2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.955 -2.663 -2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.299 0.672 -2.834 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.572 -0.254 -2.848 1.00 0.00 H new ATOM 563 N CYS A 41 0.863 -1.521 -0.244 1.00 0.00 N ATOM 564 CA CYS A 41 0.366 -0.350 0.464 1.00 0.00 C ATOM 565 C CYS A 41 0.357 0.838 -0.487 1.00 0.00 C ATOM 566 O CYS A 41 1.092 0.847 -1.475 1.00 0.00 O ATOM 567 CB CYS A 41 1.208 -0.036 1.708 1.00 0.00 C ATOM 568 SG CYS A 41 3.012 -0.018 1.440 1.00 0.00 S ATOM 0 H CYS A 41 1.263 -1.308 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.647 -0.557 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.905 0.936 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.978 -0.773 2.478 1.00 0.00 H new ATOM 573 N ALA A 42 -0.483 1.825 -0.213 1.00 0.00 N ATOM 574 CA ALA A 42 -0.567 2.993 -1.081 1.00 0.00 C ATOM 575 C ALA A 42 0.518 3.996 -0.752 1.00 0.00 C ATOM 576 O ALA A 42 0.896 4.160 0.407 1.00 0.00 O ATOM 577 CB ALA A 42 -1.924 3.661 -0.977 1.00 0.00 C ATOM 0 H ALA A 42 -1.109 1.843 0.592 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.427 2.643 -2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.954 4.528 -1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.701 2.955 -1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.094 3.981 0.051 1.00 0.00 H new ATOM 583 N THR A 43 0.997 4.679 -1.775 1.00 0.00 N ATOM 584 CA THR A 43 2.028 5.681 -1.602 1.00 0.00 C ATOM 585 C THR A 43 1.396 7.070 -1.539 1.00 0.00 C ATOM 586 O THR A 43 2.077 8.094 -1.587 1.00 0.00 O ATOM 587 CB THR A 43 3.051 5.557 -2.731 1.00 0.00 C ATOM 588 OG1 THR A 43 2.471 5.834 -3.997 1.00 0.00 O ATOM 589 CG2 THR A 43 3.640 4.166 -2.800 1.00 0.00 C ATOM 0 H THR A 43 0.686 4.556 -2.738 1.00 0.00 H new ATOM 0 HA THR A 43 2.554 5.524 -0.660 1.00 0.00 H new ATOM 0 HB THR A 43 3.830 6.286 -2.506 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.153 5.747 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.363 4.117 -3.615 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.138 3.935 -1.858 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.844 3.442 -2.977 1.00 0.00 H new ATOM 597 N THR A 44 0.077 7.074 -1.403 1.00 0.00 N ATOM 598 CA THR A 44 -0.703 8.293 -1.297 1.00 0.00 C ATOM 599 C THR A 44 -1.712 8.127 -0.163 1.00 0.00 C ATOM 600 O THR A 44 -2.022 7.000 0.227 1.00 0.00 O ATOM 601 CB THR A 44 -1.420 8.587 -2.620 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.178 7.464 -3.047 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.481 8.958 -3.749 1.00 0.00 C ATOM 0 H THR A 44 -0.484 6.223 -1.363 1.00 0.00 H new ATOM 0 HA THR A 44 -0.046 9.135 -1.082 1.00 0.00 H new ATOM 0 HB THR A 44 -2.062 9.442 -2.408 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.093 7.362 -4.018 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.058 9.152 -4.653 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.079 9.852 -3.477 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.212 8.137 -3.930 1.00 0.00 H new ATOM 611 N ALA A 45 -2.211 9.236 0.374 1.00 0.00 N ATOM 612 CA ALA A 45 -3.176 9.184 1.469 1.00 0.00 C ATOM 613 C ALA A 45 -4.456 8.472 1.044 1.00 0.00 C ATOM 614 O ALA A 45 -4.977 7.625 1.766 1.00 0.00 O ATOM 615 CB ALA A 45 -3.487 10.582 1.969 1.00 0.00 C ATOM 0 H ALA A 45 -1.965 10.178 0.071 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.729 8.613 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.208 10.525 2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.571 11.053 2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.906 11.174 1.156 1.00 0.00 H new ATOM 621 N ASN A 46 -4.950 8.807 -0.134 1.00 0.00 N ATOM 622 CA ASN A 46 -6.149 8.180 -0.651 1.00 0.00 C ATOM 623 C ASN A 46 -5.803 7.420 -1.913 1.00 0.00 C ATOM 624 O ASN A 46 -5.535 8.017 -2.954 1.00 0.00 O ATOM 625 CB ASN A 46 -7.237 9.214 -0.936 1.00 0.00 C ATOM 626 CG ASN A 46 -8.572 8.574 -1.244 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.762 7.962 -2.295 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.505 8.694 -0.313 1.00 0.00 N ATOM 0 H ASN A 46 -4.539 9.509 -0.749 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.539 7.493 0.100 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.343 9.873 -0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.932 9.836 -1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.422 8.271 -0.453 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.307 9.210 0.544 1.00 0.00 H new ATOM 635 N TYR A 47 -5.781 6.102 -1.809 1.00 0.00 N ATOM 636 CA TYR A 47 -5.435 5.258 -2.944 1.00 0.00 C ATOM 637 C TYR A 47 -6.539 5.235 -3.990 1.00 0.00 C ATOM 638 O TYR A 47 -6.260 5.213 -5.178 1.00 0.00 O ATOM 639 CB TYR A 47 -5.155 3.829 -2.498 1.00 0.00 C ATOM 640 CG TYR A 47 -4.674 2.949 -3.625 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.350 2.951 -4.012 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.550 2.131 -4.316 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.913 2.163 -5.053 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.117 1.334 -5.356 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.801 1.354 -5.719 1.00 0.00 C ATOM 646 OH TYR A 47 -3.373 0.572 -6.765 1.00 0.00 O ATOM 0 H TYR A 47 -5.998 5.592 -0.953 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.537 5.689 -3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.406 3.840 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.063 3.402 -2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.645 3.581 -3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.593 2.116 -4.036 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.874 2.181 -5.345 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.815 0.698 -5.880 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.409 0.416 -6.684 1.00 0.00 H new ATOM 656 N ASP A 48 -7.787 5.201 -3.543 1.00 0.00 N ATOM 657 CA ASP A 48 -8.933 5.145 -4.452 1.00 0.00 C ATOM 658 C ASP A 48 -8.869 6.205 -5.554 1.00 0.00 C ATOM 659 O ASP A 48 -9.272 5.953 -6.691 1.00 0.00 O ATOM 660 CB ASP A 48 -10.233 5.297 -3.672 1.00 0.00 C ATOM 661 CG ASP A 48 -10.535 4.088 -2.819 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.568 2.967 -3.365 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.748 4.256 -1.601 1.00 0.00 O ATOM 0 H ASP A 48 -8.036 5.211 -2.554 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.900 4.169 -4.937 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.172 6.181 -3.037 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.055 5.462 -4.369 1.00 0.00 H new ATOM 668 N ASP A 49 -8.386 7.386 -5.208 1.00 0.00 N ATOM 669 CA ASP A 49 -8.294 8.486 -6.161 1.00 0.00 C ATOM 670 C ASP A 49 -6.988 8.484 -6.957 1.00 0.00 C ATOM 671 O ASP A 49 -7.008 8.475 -8.190 1.00 0.00 O ATOM 672 CB ASP A 49 -8.437 9.823 -5.439 1.00 0.00 C ATOM 673 CG ASP A 49 -9.857 10.101 -5.004 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.723 9.226 -5.188 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.111 11.203 -4.489 1.00 0.00 O ATOM 0 H ASP A 49 -8.050 7.611 -4.272 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.110 8.345 -6.870 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.785 9.831 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.099 10.624 -6.096 1.00 0.00 H new ATOM 680 N ASP A 50 -5.861 8.552 -6.257 1.00 0.00 N ATOM 681 CA ASP A 50 -4.546 8.621 -6.909 1.00 0.00 C ATOM 682 C ASP A 50 -4.064 7.286 -7.468 1.00 0.00 C ATOM 683 O ASP A 50 -3.258 7.266 -8.397 1.00 0.00 O ATOM 684 CB ASP A 50 -3.506 9.177 -5.939 1.00 0.00 C ATOM 685 CG ASP A 50 -3.685 10.657 -5.687 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.751 11.057 -5.180 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.758 11.429 -6.005 1.00 0.00 O ATOM 0 H ASP A 50 -5.825 8.561 -5.238 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.668 9.289 -7.762 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.572 8.640 -4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.508 8.997 -6.339 1.00 0.00 H new ATOM 692 N ARG A 51 -4.571 6.190 -6.922 1.00 0.00 N ATOM 693 CA ARG A 51 -4.223 4.842 -7.356 1.00 0.00 C ATOM 694 C ARG A 51 -2.729 4.610 -7.572 1.00 0.00 C ATOM 695 O ARG A 51 -2.319 4.032 -8.580 1.00 0.00 O ATOM 696 CB ARG A 51 -5.028 4.487 -8.590 1.00 0.00 C ATOM 697 CG ARG A 51 -6.504 4.459 -8.285 1.00 0.00 C ATOM 698 CD ARG A 51 -7.112 3.132 -8.656 1.00 0.00 C ATOM 699 NE ARG A 51 -7.227 2.968 -10.102 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.636 1.845 -10.693 1.00 0.00 C ATOM 701 NH1 ARG A 51 -7.892 0.765 -9.970 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.801 1.806 -12.003 1.00 0.00 N ATOM 0 H ARG A 51 -5.244 6.211 -6.156 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.483 4.172 -6.537 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.830 5.213 -9.379 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.713 3.514 -8.966 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.662 4.650 -7.224 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.006 5.257 -8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.502 2.327 -8.247 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.099 3.046 -8.202 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.980 3.760 -10.696 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.776 0.790 -8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.205 -0.092 -10.426 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.615 2.636 -12.565 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.114 0.945 -12.452 1.00 0.00 H new ATOM 716 N LYS A 52 -1.925 4.999 -6.592 1.00 0.00 N ATOM 717 CA LYS A 52 -0.493 4.763 -6.651 1.00 0.00 C ATOM 718 C LYS A 52 -0.121 3.844 -5.508 1.00 0.00 C ATOM 719 O LYS A 52 -0.364 4.150 -4.338 1.00 0.00 O ATOM 720 CB LYS A 52 0.311 6.063 -6.606 1.00 0.00 C ATOM 721 CG LYS A 52 0.162 6.907 -7.862 1.00 0.00 C ATOM 722 CD LYS A 52 1.125 8.083 -7.868 1.00 0.00 C ATOM 723 CE LYS A 52 2.577 7.624 -7.970 1.00 0.00 C ATOM 724 NZ LYS A 52 2.836 6.840 -9.208 1.00 0.00 N ATOM 0 H LYS A 52 -2.241 5.478 -5.749 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.246 4.295 -7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.007 6.649 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.365 5.825 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.340 6.287 -8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.862 7.275 -7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.892 8.740 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.991 8.667 -6.958 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.233 8.494 -7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.826 7.017 -7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.849 6.882 -9.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.556 5.850 -9.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.284 7.240 -9.994 1.00 0.00 H new ATOM 738 N TRP A 53 0.383 2.677 -5.862 1.00 0.00 N ATOM 739 CA TRP A 53 0.689 1.659 -4.880 1.00 0.00 C ATOM 740 C TRP A 53 2.093 1.091 -4.996 1.00 0.00 C ATOM 741 O TRP A 53 2.828 1.359 -5.949 1.00 0.00 O ATOM 742 CB TRP A 53 -0.330 0.547 -5.040 1.00 0.00 C ATOM 743 CG TRP A 53 -0.259 -0.154 -6.353 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.507 0.332 -7.607 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.090 -1.498 -6.511 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.316 -0.662 -8.535 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.052 -1.807 -7.876 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.434 -2.463 -5.596 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.353 -3.079 -8.351 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.733 -3.728 -6.053 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.692 -4.030 -7.423 1.00 0.00 C ATOM 0 H TRP A 53 0.589 2.412 -6.825 1.00 0.00 H new ATOM 0 HA TRP A 53 0.642 2.122 -3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.186 -0.182 -4.242 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.330 0.963 -4.915 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.808 1.344 -7.833 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.429 -0.565 -9.544 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.469 -2.235 -4.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.321 -3.308 -9.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.003 -4.499 -5.346 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.932 -5.030 -7.753 1.00 0.00 H new ATOM 762 N GLY A 54 2.422 0.284 -3.999 1.00 0.00 N ATOM 763 CA GLY A 54 3.705 -0.377 -3.916 1.00 0.00 C ATOM 764 C GLY A 54 3.663 -1.496 -2.893 1.00 0.00 C ATOM 765 O GLY A 54 2.977 -1.376 -1.886 1.00 0.00 O ATOM 0 H GLY A 54 1.798 0.071 -3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.977 -0.779 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.475 0.344 -3.643 1.00 0.00 H new ATOM 769 N PHE A 55 4.378 -2.583 -3.150 1.00 0.00 N ATOM 770 CA PHE A 55 4.415 -3.733 -2.251 1.00 0.00 C ATOM 771 C PHE A 55 5.022 -3.377 -0.897 1.00 0.00 C ATOM 772 O PHE A 55 5.777 -2.410 -0.771 1.00 0.00 O ATOM 773 CB PHE A 55 5.233 -4.867 -2.872 1.00 0.00 C ATOM 774 CG PHE A 55 4.551 -5.621 -3.977 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.256 -5.322 -4.352 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.212 -6.650 -4.627 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.630 -6.034 -5.360 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.591 -7.367 -5.633 1.00 0.00 C ATOM 779 CZ PHE A 55 3.297 -7.059 -5.999 1.00 0.00 C ATOM 0 H PHE A 55 4.950 -2.694 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 55 3.384 -4.051 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.164 -4.452 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.501 -5.572 -2.085 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.726 -4.524 -3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.225 -6.895 -4.345 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.618 -5.787 -5.647 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.118 -8.167 -6.132 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.808 -7.618 -6.783 1.00 0.00 H new ATOM 789 N CYS A 56 4.701 -4.189 0.101 1.00 0.00 N ATOM 790 CA CYS A 56 5.216 -4.012 1.448 1.00 0.00 C ATOM 791 C CYS A 56 6.681 -4.436 1.475 1.00 0.00 C ATOM 792 O CYS A 56 7.056 -5.394 0.795 1.00 0.00 O ATOM 793 CB CYS A 56 4.393 -4.859 2.425 1.00 0.00 C ATOM 794 SG CYS A 56 4.446 -4.297 4.159 1.00 0.00 S ATOM 0 H CYS A 56 4.076 -4.988 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 56 5.140 -2.966 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.355 -4.866 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.749 -5.888 2.381 1.00 0.00 H new