USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 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= 0.0127 X(o=0.026,f=0.0069) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.0133 USER MOD Single : A 5 THR OG1 : rot -85:sc= 1.11 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.142 F(o=-3!,f=-0.14) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc=-0.00363 (180deg=-0.106) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.107 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 155:sc= -0.248 (180deg=-1.15) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 114:sc= 0.093 USER MOD Single : A 46 ASN : amide:sc= 0.114 K(o=0.11,f=-3.8!) USER MOD Single : A 47 TYR OH : rot 28:sc= 1.84 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.215 0.655 -1.537 1.00 0.00 N ATOM 65 CA THR A 5 8.254 -0.330 -1.974 1.00 0.00 C ATOM 66 C THR A 5 8.811 -1.295 -3.005 1.00 0.00 C ATOM 67 O THR A 5 9.833 -1.050 -3.651 1.00 0.00 O ATOM 68 CB THR A 5 7.032 0.376 -2.559 1.00 0.00 C ATOM 69 OG1 THR A 5 7.424 1.436 -3.417 1.00 0.00 O ATOM 70 CG2 THR A 5 6.110 0.946 -1.514 1.00 0.00 C ATOM 0 HA THR A 5 7.985 -0.918 -1.096 1.00 0.00 H new ATOM 0 HB THR A 5 6.493 -0.396 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.582 2.245 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.265 1.432 -2.001 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.747 0.143 -0.873 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.650 1.676 -0.911 1.00 0.00 H new ATOM 78 N VAL A 6 8.076 -2.377 -3.169 1.00 0.00 N ATOM 79 CA VAL A 6 8.370 -3.409 -4.141 1.00 0.00 C ATOM 80 C VAL A 6 7.187 -3.451 -5.069 1.00 0.00 C ATOM 81 O VAL A 6 6.354 -2.550 -5.011 1.00 0.00 O ATOM 82 CB VAL A 6 8.551 -4.804 -3.494 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.782 -5.504 -4.047 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.616 -4.707 -1.975 1.00 0.00 C ATOM 0 H VAL A 6 7.239 -2.566 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 6 9.307 -3.177 -4.648 1.00 0.00 H new ATOM 0 HB VAL A 6 7.677 -5.403 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.887 -6.482 -3.577 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.676 -5.629 -5.125 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.667 -4.904 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.743 -5.703 -1.552 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.459 -4.080 -1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.692 -4.268 -1.599 1.00 0.00 H new ATOM 94 N GLY A 7 7.096 -4.491 -5.880 1.00 0.00 N ATOM 95 CA GLY A 7 5.960 -4.653 -6.790 1.00 0.00 C ATOM 96 C GLY A 7 5.452 -3.334 -7.349 1.00 0.00 C ATOM 97 O GLY A 7 6.231 -2.534 -7.868 1.00 0.00 O ATOM 0 H GLY A 7 7.789 -5.237 -5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.253 -5.302 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.148 -5.154 -6.263 1.00 0.00 H new ATOM 101 N GLY A 8 4.143 -3.107 -7.175 1.00 0.00 N ATOM 102 CA GLY A 8 3.485 -1.868 -7.596 1.00 0.00 C ATOM 103 C GLY A 8 4.041 -1.237 -8.856 1.00 0.00 C ATOM 104 O GLY A 8 4.372 -1.924 -9.826 1.00 0.00 O ATOM 0 H GLY A 8 3.512 -3.779 -6.738 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.425 -2.072 -7.749 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.556 -1.144 -6.784 1.00 0.00 H new ATOM 108 N ASN A 9 4.146 0.088 -8.831 1.00 0.00 N ATOM 109 CA ASN A 9 4.678 0.842 -9.960 1.00 0.00 C ATOM 110 C ASN A 9 5.225 2.187 -9.503 1.00 0.00 C ATOM 111 O ASN A 9 5.194 3.168 -10.242 1.00 0.00 O ATOM 112 CB ASN A 9 3.632 1.029 -11.072 1.00 0.00 C ATOM 113 CG ASN A 9 2.361 1.767 -10.671 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.214 2.083 -9.403 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.512 2.043 -11.515 1.00 0.00 N flip ATOM 0 H ASN A 9 3.868 0.664 -8.036 1.00 0.00 H new ATOM 0 HA ASN A 9 5.497 0.259 -10.380 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.098 1.569 -11.896 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.354 0.046 -11.452 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.659 1.783 -12.490 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.660 2.533 -11.241 1.00 0.00 H new ATOM 147 N ALA A 13 9.395 4.672 -3.716 1.00 0.00 N ATOM 148 CA ALA A 13 8.497 5.554 -2.983 1.00 0.00 C ATOM 149 C ALA A 13 7.980 4.855 -1.737 1.00 0.00 C ATOM 150 O ALA A 13 7.781 3.638 -1.743 1.00 0.00 O ATOM 151 CB ALA A 13 7.336 6.000 -3.862 1.00 0.00 C ATOM 0 HA ALA A 13 9.055 6.441 -2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.680 6.658 -3.292 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.721 6.535 -4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.775 5.127 -4.194 1.00 0.00 H new ATOM 157 N PRO A 14 7.761 5.606 -0.645 1.00 0.00 N ATOM 158 CA PRO A 14 7.272 5.041 0.608 1.00 0.00 C ATOM 159 C PRO A 14 5.751 4.924 0.637 1.00 0.00 C ATOM 160 O PRO A 14 5.046 5.600 -0.119 1.00 0.00 O ATOM 161 CB PRO A 14 7.747 6.054 1.643 1.00 0.00 C ATOM 162 CG PRO A 14 7.759 7.363 0.924 1.00 0.00 C ATOM 163 CD PRO A 14 7.979 7.060 -0.541 1.00 0.00 C ATOM 0 HA PRO A 14 7.636 4.027 0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.079 6.082 2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.739 5.800 2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.818 7.893 1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.550 8.007 1.308 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.283 7.613 -1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.985 7.336 -0.858 1.00 0.00 H new ATOM 171 N CYS A 15 5.246 4.076 1.518 1.00 0.00 N ATOM 172 CA CYS A 15 3.807 3.882 1.646 1.00 0.00 C ATOM 173 C CYS A 15 3.220 4.863 2.659 1.00 0.00 C ATOM 174 O CYS A 15 3.738 4.999 3.767 1.00 0.00 O ATOM 175 CB CYS A 15 3.494 2.443 2.062 1.00 0.00 C ATOM 176 SG CYS A 15 3.934 1.211 0.794 1.00 0.00 S ATOM 0 H CYS A 15 5.808 3.511 2.155 1.00 0.00 H new ATOM 0 HA CYS A 15 3.350 4.071 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.031 2.214 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.430 2.360 2.285 1.00 0.00 H new ATOM 181 N VAL A 16 2.143 5.541 2.270 1.00 0.00 N ATOM 182 CA VAL A 16 1.487 6.511 3.141 1.00 0.00 C ATOM 183 C VAL A 16 0.412 5.839 3.989 1.00 0.00 C ATOM 184 O VAL A 16 -0.531 5.253 3.463 1.00 0.00 O ATOM 185 CB VAL A 16 0.858 7.663 2.322 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.186 8.685 3.225 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.917 8.348 1.482 1.00 0.00 C ATOM 0 H VAL A 16 1.706 5.436 1.355 1.00 0.00 H new ATOM 0 HA VAL A 16 2.250 6.927 3.799 1.00 0.00 H new ATOM 0 HB VAL A 16 0.099 7.229 1.671 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.245 9.480 2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.603 8.200 3.800 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.923 9.109 3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.461 9.157 0.911 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.691 8.755 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.362 7.626 0.797 1.00 0.00 H new ATOM 197 N PHE A 17 0.558 5.922 5.303 1.00 0.00 N ATOM 198 CA PHE A 17 -0.401 5.324 6.204 1.00 0.00 C ATOM 199 C PHE A 17 -1.098 6.391 7.036 1.00 0.00 C ATOM 200 O PHE A 17 -0.464 7.341 7.504 1.00 0.00 O ATOM 201 CB PHE A 17 0.297 4.333 7.118 1.00 0.00 C ATOM 202 CG PHE A 17 0.819 3.120 6.414 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.038 2.198 5.839 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.175 2.905 6.336 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.462 1.076 5.204 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.686 1.790 5.703 1.00 0.00 C ATOM 207 CZ PHE A 17 1.829 0.867 5.131 1.00 0.00 C ATOM 0 H PHE A 17 1.333 6.399 5.764 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.152 4.802 5.611 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.125 4.836 7.617 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.399 4.018 7.895 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.105 2.356 5.887 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.852 3.621 6.778 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.216 0.360 4.763 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.754 1.638 5.654 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.222 -0.007 4.633 1.00 0.00 H new ATOM 217 N PRO A 18 -2.417 6.243 7.234 1.00 0.00 N ATOM 218 CA PRO A 18 -3.171 5.126 6.688 1.00 0.00 C ATOM 219 C PRO A 18 -3.672 5.392 5.276 1.00 0.00 C ATOM 220 O PRO A 18 -4.192 6.470 4.983 1.00 0.00 O ATOM 221 CB PRO A 18 -4.347 5.001 7.646 1.00 0.00 C ATOM 222 CG PRO A 18 -4.556 6.370 8.214 1.00 0.00 C ATOM 223 CD PRO A 18 -3.275 7.154 8.009 1.00 0.00 C ATOM 0 HA PRO A 18 -2.561 4.226 6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.240 4.653 7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.135 4.279 8.434 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.391 6.866 7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.803 6.311 9.274 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.458 8.084 7.470 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.815 7.422 8.960 1.00 0.00 H new ATOM 231 N PHE A 19 -3.548 4.398 4.414 1.00 0.00 N ATOM 232 CA PHE A 19 -4.036 4.541 3.049 1.00 0.00 C ATOM 233 C PHE A 19 -5.364 3.833 2.929 1.00 0.00 C ATOM 234 O PHE A 19 -5.511 2.689 3.337 1.00 0.00 O ATOM 235 CB PHE A 19 -3.048 4.023 1.993 1.00 0.00 C ATOM 236 CG PHE A 19 -2.797 2.537 2.010 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.985 1.961 2.971 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.374 1.716 1.054 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.756 0.601 2.980 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.146 0.355 1.057 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.334 -0.203 2.021 1.00 0.00 C ATOM 0 H PHE A 19 -3.121 3.496 4.627 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.152 5.606 2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.420 4.299 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.096 4.536 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.525 2.584 3.723 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.011 2.147 0.296 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.123 0.166 3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.603 -0.272 0.305 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.151 -1.267 2.025 1.00 0.00 H new ATOM 251 N THR A 20 -6.344 4.523 2.406 1.00 0.00 N ATOM 252 CA THR A 20 -7.663 3.941 2.292 1.00 0.00 C ATOM 253 C THR A 20 -7.886 3.266 0.951 1.00 0.00 C ATOM 254 O THR A 20 -7.781 3.889 -0.110 1.00 0.00 O ATOM 255 CB THR A 20 -8.733 5.014 2.529 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.618 5.563 3.835 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.153 4.508 2.376 1.00 0.00 C ATOM 0 H THR A 20 -6.260 5.477 2.055 1.00 0.00 H new ATOM 0 HA THR A 20 -7.742 3.168 3.057 1.00 0.00 H new ATOM 0 HB THR A 20 -8.549 5.764 1.760 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.308 6.246 3.965 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.852 5.324 2.559 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.297 4.127 1.365 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.334 3.708 3.094 1.00 0.00 H new ATOM 265 N PHE A 21 -8.238 1.994 1.025 1.00 0.00 N ATOM 266 CA PHE A 21 -8.541 1.196 -0.142 1.00 0.00 C ATOM 267 C PHE A 21 -9.912 0.583 0.075 1.00 0.00 C ATOM 268 O PHE A 21 -10.243 0.222 1.198 1.00 0.00 O ATOM 269 CB PHE A 21 -7.494 0.111 -0.326 1.00 0.00 C ATOM 270 CG PHE A 21 -7.460 -0.519 -1.688 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.022 0.098 -2.794 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.847 -1.741 -1.859 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.967 -0.506 -4.038 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.796 -2.354 -3.090 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.353 -1.734 -4.190 1.00 0.00 C ATOM 0 H PHE A 21 -8.321 1.486 1.905 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.536 1.811 -1.042 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.513 0.536 -0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.669 -0.670 0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.506 1.057 -2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.396 -2.229 -1.007 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.406 -0.015 -4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.321 -3.318 -3.195 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.309 -2.205 -5.161 1.00 0.00 H new ATOM 285 N LEU A 22 -10.672 0.436 -0.997 1.00 0.00 N ATOM 286 CA LEU A 22 -11.993 -0.141 -0.987 1.00 0.00 C ATOM 287 C LEU A 22 -12.829 0.271 0.234 1.00 0.00 C ATOM 288 O LEU A 22 -13.618 -0.516 0.759 1.00 0.00 O ATOM 289 CB LEU A 22 -11.803 -1.625 -1.070 1.00 0.00 C ATOM 290 CG LEU A 22 -11.095 -2.134 -2.330 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.007 -1.094 -3.435 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.755 -2.709 -1.958 1.00 0.00 C ATOM 0 H LEU A 22 -10.370 0.727 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.570 0.231 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.233 -1.949 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.781 -2.102 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.705 -2.929 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.494 -1.521 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.011 -0.786 -3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.452 -0.227 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.253 -3.071 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.146 -1.937 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.895 -3.536 -1.262 1.00 0.00 H new ATOM 304 N GLY A 23 -12.661 1.527 0.662 1.00 0.00 N ATOM 305 CA GLY A 23 -13.414 2.051 1.790 1.00 0.00 C ATOM 306 C GLY A 23 -12.789 1.788 3.155 1.00 0.00 C ATOM 307 O GLY A 23 -13.339 2.213 4.172 1.00 0.00 O ATOM 0 H GLY A 23 -12.011 2.192 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.532 3.127 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.414 1.617 1.774 1.00 0.00 H new ATOM 311 N ASN A 24 -11.667 1.079 3.207 1.00 0.00 N ATOM 312 CA ASN A 24 -11.025 0.770 4.475 1.00 0.00 C ATOM 313 C ASN A 24 -9.702 1.501 4.635 1.00 0.00 C ATOM 314 O ASN A 24 -8.891 1.530 3.714 1.00 0.00 O ATOM 315 CB ASN A 24 -10.767 -0.725 4.553 1.00 0.00 C ATOM 316 CG ASN A 24 -11.990 -1.540 4.211 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.029 -1.441 4.862 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.871 -2.354 3.174 1.00 0.00 N ATOM 0 H ASN A 24 -11.186 0.709 2.387 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.693 1.094 5.273 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.957 -0.987 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.433 -0.981 5.558 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.661 -2.932 2.886 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.990 -2.404 2.663 1.00 0.00 H new ATOM 325 N LYS A 25 -9.477 2.062 5.817 1.00 0.00 N ATOM 326 CA LYS A 25 -8.251 2.756 6.117 1.00 0.00 C ATOM 327 C LYS A 25 -7.180 1.735 6.492 1.00 0.00 C ATOM 328 O LYS A 25 -7.349 0.996 7.464 1.00 0.00 O ATOM 329 CB LYS A 25 -8.510 3.690 7.285 1.00 0.00 C ATOM 330 CG LYS A 25 -9.625 4.690 7.040 1.00 0.00 C ATOM 331 CD LYS A 25 -10.026 5.396 8.326 1.00 0.00 C ATOM 332 CE LYS A 25 -11.196 6.339 8.102 1.00 0.00 C ATOM 333 NZ LYS A 25 -10.856 7.436 7.157 1.00 0.00 N ATOM 0 H LYS A 25 -10.145 2.043 6.588 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.909 3.328 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.756 3.095 8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.593 4.233 7.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.301 5.426 6.304 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.490 4.178 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.293 4.656 9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.176 5.956 8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.045 5.777 7.714 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.505 6.766 9.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.624 8.138 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.972 7.893 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.734 7.045 6.201 1.00 0.00 H new ATOM 347 N TYR A 26 -6.101 1.661 5.725 1.00 0.00 N ATOM 348 CA TYR A 26 -5.060 0.694 6.004 1.00 0.00 C ATOM 349 C TYR A 26 -3.878 1.336 6.689 1.00 0.00 C ATOM 350 O TYR A 26 -3.156 2.151 6.112 1.00 0.00 O ATOM 351 CB TYR A 26 -4.619 0.011 4.722 1.00 0.00 C ATOM 352 CG TYR A 26 -5.744 -0.698 4.002 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.823 -1.230 4.696 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.711 -0.859 2.632 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.829 -1.902 4.036 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.715 -1.522 1.972 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.772 -2.045 2.675 1.00 0.00 C ATOM 358 OH TYR A 26 -8.769 -2.726 2.018 1.00 0.00 O ATOM 0 H TYR A 26 -5.928 2.255 4.914 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.472 -0.053 6.682 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.182 0.754 4.055 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.835 -0.710 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.874 -1.115 5.769 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.881 -0.457 2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.659 -2.314 4.590 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.674 -1.632 0.898 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.579 -2.737 1.057 1.00 0.00 H new ATOM 368 N GLU A 27 -3.691 0.944 7.930 1.00 0.00 N ATOM 369 CA GLU A 27 -2.605 1.438 8.756 1.00 0.00 C ATOM 370 C GLU A 27 -1.361 0.601 8.537 1.00 0.00 C ATOM 371 O GLU A 27 -0.241 1.038 8.802 1.00 0.00 O ATOM 372 CB GLU A 27 -3.021 1.400 10.215 1.00 0.00 C ATOM 373 CG GLU A 27 -4.282 2.189 10.508 1.00 0.00 C ATOM 374 CD GLU A 27 -4.648 2.157 11.972 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.859 1.055 12.511 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.709 3.233 12.591 1.00 0.00 O ATOM 0 H GLU A 27 -4.292 0.268 8.401 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.379 2.467 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.174 0.363 10.514 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.208 1.791 10.826 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.143 3.223 10.193 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.106 1.785 9.920 1.00 0.00 H new ATOM 383 N SER A 28 -1.572 -0.594 8.030 1.00 0.00 N ATOM 384 CA SER A 28 -0.503 -1.506 7.726 1.00 0.00 C ATOM 385 C SER A 28 -0.653 -1.939 6.278 1.00 0.00 C ATOM 386 O SER A 28 -1.591 -1.509 5.605 1.00 0.00 O ATOM 387 CB SER A 28 -0.565 -2.706 8.665 1.00 0.00 C ATOM 388 OG SER A 28 -1.906 -3.122 8.877 1.00 0.00 O ATOM 0 H SER A 28 -2.501 -0.959 7.817 1.00 0.00 H new ATOM 0 HA SER A 28 0.466 -1.026 7.864 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.012 -3.530 8.245 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.106 -2.449 9.619 1.00 0.00 H new ATOM 0 HG SER A 28 -1.918 -3.894 9.481 1.00 0.00 H new ATOM 394 N CYS A 29 0.241 -2.783 5.784 1.00 0.00 N ATOM 395 CA CYS A 29 0.131 -3.237 4.410 1.00 0.00 C ATOM 396 C CYS A 29 -1.139 -4.058 4.239 1.00 0.00 C ATOM 397 O CYS A 29 -1.750 -4.508 5.211 1.00 0.00 O ATOM 398 CB CYS A 29 1.347 -4.055 3.991 1.00 0.00 C ATOM 399 SG CYS A 29 2.940 -3.180 4.175 1.00 0.00 S ATOM 0 H CYS A 29 1.034 -3.160 6.303 1.00 0.00 H new ATOM 0 HA CYS A 29 0.086 -2.359 3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.377 -4.969 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.228 -4.354 2.950 1.00 0.00 H new ATOM 404 N THR A 30 -1.536 -4.230 3.005 1.00 0.00 N ATOM 405 CA THR A 30 -2.742 -4.966 2.687 1.00 0.00 C ATOM 406 C THR A 30 -2.502 -5.877 1.501 1.00 0.00 C ATOM 407 O THR A 30 -1.506 -5.749 0.797 1.00 0.00 O ATOM 408 CB THR A 30 -3.862 -3.981 2.336 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.103 -4.651 2.226 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.613 -3.267 1.027 1.00 0.00 C ATOM 0 H THR A 30 -1.038 -3.867 2.192 1.00 0.00 H new ATOM 0 HA THR A 30 -3.026 -5.566 3.552 1.00 0.00 H new ATOM 0 HB THR A 30 -3.883 -3.251 3.145 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.822 -3.993 2.119 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.435 -2.581 0.825 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.680 -2.707 1.090 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.544 -3.998 0.221 1.00 0.00 H new ATOM 418 N SER A 31 -3.446 -6.753 1.250 1.00 0.00 N ATOM 419 CA SER A 31 -3.370 -7.633 0.111 1.00 0.00 C ATOM 420 C SER A 31 -4.604 -7.391 -0.746 1.00 0.00 C ATOM 421 O SER A 31 -4.948 -8.183 -1.623 1.00 0.00 O ATOM 422 CB SER A 31 -3.253 -9.088 0.560 1.00 0.00 C ATOM 423 OG SER A 31 -4.299 -9.441 1.455 1.00 0.00 O ATOM 0 H SER A 31 -4.280 -6.875 1.824 1.00 0.00 H new ATOM 0 HA SER A 31 -2.478 -7.425 -0.480 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.281 -9.742 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.289 -9.244 1.045 1.00 0.00 H new ATOM 0 HG SER A 31 -4.198 -10.378 1.723 1.00 0.00 H new ATOM 429 N ALA A 32 -5.254 -6.257 -0.460 1.00 0.00 N ATOM 430 CA ALA A 32 -6.457 -5.824 -1.160 1.00 0.00 C ATOM 431 C ALA A 32 -6.180 -5.616 -2.634 1.00 0.00 C ATOM 432 O ALA A 32 -5.112 -5.150 -3.007 1.00 0.00 O ATOM 433 CB ALA A 32 -6.971 -4.526 -0.546 1.00 0.00 C ATOM 0 H ALA A 32 -4.953 -5.612 0.271 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.213 -6.603 -1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.870 -4.206 -1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.205 -4.689 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.206 -3.755 -0.633 1.00 0.00 H new ATOM 439 N GLY A 33 -7.138 -5.971 -3.474 1.00 0.00 N ATOM 440 CA GLY A 33 -6.953 -5.817 -4.905 1.00 0.00 C ATOM 441 C GLY A 33 -6.076 -6.907 -5.481 1.00 0.00 C ATOM 442 O GLY A 33 -6.055 -7.120 -6.691 1.00 0.00 O ATOM 0 H GLY A 33 -8.038 -6.362 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.924 -5.833 -5.400 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.506 -4.845 -5.111 1.00 0.00 H new ATOM 446 N ARG A 34 -5.355 -7.606 -4.614 1.00 0.00 N ATOM 447 CA ARG A 34 -4.485 -8.677 -5.044 1.00 0.00 C ATOM 448 C ARG A 34 -5.116 -10.024 -4.748 1.00 0.00 C ATOM 449 O ARG A 34 -5.595 -10.710 -5.656 1.00 0.00 O ATOM 450 CB ARG A 34 -3.120 -8.583 -4.355 1.00 0.00 C ATOM 451 CG ARG A 34 -2.338 -7.315 -4.674 1.00 0.00 C ATOM 452 CD ARG A 34 -0.831 -7.556 -4.594 1.00 0.00 C ATOM 453 NE ARG A 34 -0.418 -8.673 -5.445 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.346 -8.630 -6.781 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.662 -7.523 -7.442 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.011 -9.714 -7.459 1.00 0.00 N ATOM 0 H ARG A 34 -5.360 -7.445 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.340 -8.579 -6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.266 -8.643 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.521 -9.447 -4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.600 -6.965 -5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.620 -6.526 -3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.301 -6.653 -4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.549 -7.761 -3.561 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.167 -9.549 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.964 -6.693 -6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.603 -7.503 -8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.230 -10.577 -6.962 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.067 -9.684 -8.477 1.00 0.00 H new ATOM 500 N LYS A 38 1.195 -11.859 -2.331 1.00 0.00 N ATOM 501 CA LYS A 38 2.010 -10.716 -1.940 1.00 0.00 C ATOM 502 C LYS A 38 1.166 -9.553 -1.433 1.00 0.00 C ATOM 503 O LYS A 38 0.140 -9.207 -2.025 1.00 0.00 O ATOM 504 CB LYS A 38 2.849 -10.245 -3.129 1.00 0.00 C ATOM 505 CG LYS A 38 3.491 -11.376 -3.920 1.00 0.00 C ATOM 506 CD LYS A 38 2.542 -11.983 -4.937 1.00 0.00 C ATOM 507 CE LYS A 38 3.135 -13.213 -5.593 1.00 0.00 C ATOM 508 NZ LYS A 38 2.121 -13.946 -6.385 1.00 0.00 N ATOM 0 HA LYS A 38 2.655 -11.044 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.217 -9.661 -3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.632 -9.579 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.376 -11.000 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.826 -12.152 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.605 -12.248 -4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.304 -11.242 -5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.961 -12.919 -6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.547 -13.872 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.559 -14.782 -6.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.345 -14.247 -5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.746 -13.324 -7.129 1.00 0.00 H new ATOM 522 N MET A 39 1.621 -8.934 -0.354 1.00 0.00 N ATOM 523 CA MET A 39 0.935 -7.800 0.210 1.00 0.00 C ATOM 524 C MET A 39 1.626 -6.523 -0.242 1.00 0.00 C ATOM 525 O MET A 39 2.813 -6.525 -0.558 1.00 0.00 O ATOM 526 CB MET A 39 0.903 -7.875 1.737 1.00 0.00 C ATOM 527 CG MET A 39 0.232 -9.127 2.290 1.00 0.00 C ATOM 528 SD MET A 39 1.297 -10.583 2.234 1.00 0.00 S ATOM 529 CE MET A 39 2.623 -10.065 3.320 1.00 0.00 C ATOM 0 H MET A 39 2.468 -9.206 0.145 1.00 0.00 H new ATOM 0 HA MET A 39 -0.097 -7.804 -0.141 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.925 -7.829 2.113 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.382 -6.998 2.121 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.071 -8.945 3.321 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.677 -9.326 1.722 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.110 -10.943 3.744 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.351 -9.485 2.754 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.216 -9.451 4.124 1.00 0.00 H new ATOM 539 N TRP A 40 0.879 -5.441 -0.292 1.00 0.00 N ATOM 540 CA TRP A 40 1.407 -4.160 -0.731 1.00 0.00 C ATOM 541 C TRP A 40 0.892 -3.028 0.158 1.00 0.00 C ATOM 542 O TRP A 40 0.274 -3.265 1.191 1.00 0.00 O ATOM 543 CB TRP A 40 0.973 -3.894 -2.178 1.00 0.00 C ATOM 544 CG TRP A 40 -0.520 -3.861 -2.326 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.388 -4.917 -2.293 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.325 -2.690 -2.470 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.672 -4.466 -2.426 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.660 -3.107 -2.533 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.045 -1.328 -2.559 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.707 -2.213 -2.670 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.090 -0.440 -2.695 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.408 -0.886 -2.748 1.00 0.00 C ATOM 0 H TRP A 40 -0.107 -5.420 -0.032 1.00 0.00 H new ATOM 0 HA TRP A 40 2.494 -4.196 -0.665 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.390 -2.944 -2.512 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.384 -4.668 -2.827 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.102 -5.952 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.506 -5.053 -2.443 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.025 -0.974 -2.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.730 -2.556 -2.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.884 0.618 -2.761 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.207 -0.167 -2.853 1.00 0.00 H new ATOM 563 N CYS A 41 1.119 -1.803 -0.283 1.00 0.00 N ATOM 564 CA CYS A 41 0.655 -0.615 0.418 1.00 0.00 C ATOM 565 C CYS A 41 0.701 0.577 -0.524 1.00 0.00 C ATOM 566 O CYS A 41 1.614 0.692 -1.344 1.00 0.00 O ATOM 567 CB CYS A 41 1.471 -0.349 1.692 1.00 0.00 C ATOM 568 SG CYS A 41 3.273 -0.568 1.519 1.00 0.00 S ATOM 0 H CYS A 41 1.632 -1.602 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.374 -0.780 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.275 0.671 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.114 -1.014 2.478 1.00 0.00 H new ATOM 573 N ALA A 42 -0.299 1.443 -0.438 1.00 0.00 N ATOM 574 CA ALA A 42 -0.361 2.602 -1.317 1.00 0.00 C ATOM 575 C ALA A 42 0.686 3.621 -0.940 1.00 0.00 C ATOM 576 O ALA A 42 1.040 3.772 0.230 1.00 0.00 O ATOM 577 CB ALA A 42 -1.736 3.244 -1.288 1.00 0.00 C ATOM 0 H ALA A 42 -1.071 1.367 0.224 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.164 2.251 -2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.749 4.106 -1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.482 2.520 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.965 3.567 -0.273 1.00 0.00 H new ATOM 583 N THR A 43 1.167 4.334 -1.933 1.00 0.00 N ATOM 584 CA THR A 43 2.160 5.354 -1.713 1.00 0.00 C ATOM 585 C THR A 43 1.474 6.711 -1.649 1.00 0.00 C ATOM 586 O THR A 43 2.120 7.761 -1.673 1.00 0.00 O ATOM 587 CB THR A 43 3.203 5.284 -2.822 1.00 0.00 C ATOM 588 OG1 THR A 43 2.640 5.648 -4.076 1.00 0.00 O ATOM 589 CG2 THR A 43 3.771 3.888 -2.966 1.00 0.00 C ATOM 0 H THR A 43 0.883 4.223 -2.906 1.00 0.00 H new ATOM 0 HA THR A 43 2.675 5.198 -0.765 1.00 0.00 H new ATOM 0 HB THR A 43 3.994 5.980 -2.542 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.329 5.597 -4.771 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.511 3.877 -3.766 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.244 3.589 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.968 3.191 -3.205 1.00 0.00 H new ATOM 597 N THR A 44 0.149 6.657 -1.552 1.00 0.00 N ATOM 598 CA THR A 44 -0.689 7.835 -1.463 1.00 0.00 C ATOM 599 C THR A 44 -1.666 7.663 -0.301 1.00 0.00 C ATOM 600 O THR A 44 -1.976 6.532 0.086 1.00 0.00 O ATOM 601 CB THR A 44 -1.455 8.033 -2.777 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.184 6.862 -3.116 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.564 8.362 -3.956 1.00 0.00 C ATOM 0 H THR A 44 -0.373 5.781 -1.533 1.00 0.00 H new ATOM 0 HA THR A 44 -0.070 8.715 -1.289 1.00 0.00 H new ATOM 0 HB THR A 44 -2.116 8.880 -2.592 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.145 7.052 -3.076 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.175 8.488 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.020 9.285 -3.755 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.146 7.550 -4.113 1.00 0.00 H new ATOM 611 N ALA A 45 -2.146 8.773 0.256 1.00 0.00 N ATOM 612 CA ALA A 45 -3.087 8.723 1.374 1.00 0.00 C ATOM 613 C ALA A 45 -4.383 8.026 0.965 1.00 0.00 C ATOM 614 O ALA A 45 -4.943 7.234 1.725 1.00 0.00 O ATOM 615 CB ALA A 45 -3.377 10.128 1.886 1.00 0.00 C ATOM 0 H ALA A 45 -1.900 9.715 -0.047 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.631 8.145 2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.079 10.074 2.718 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.450 10.591 2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.810 10.725 1.084 1.00 0.00 H new ATOM 621 N ASN A 46 -4.844 8.305 -0.248 1.00 0.00 N ATOM 622 CA ASN A 46 -6.054 7.688 -0.767 1.00 0.00 C ATOM 623 C ASN A 46 -5.712 6.916 -2.029 1.00 0.00 C ATOM 624 O ASN A 46 -5.337 7.501 -3.043 1.00 0.00 O ATOM 625 CB ASN A 46 -7.136 8.736 -1.049 1.00 0.00 C ATOM 626 CG ASN A 46 -8.476 8.108 -1.349 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.668 7.489 -2.393 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.406 8.237 -0.417 1.00 0.00 N ATOM 0 H ASN A 46 -4.395 8.957 -0.891 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.454 7.005 -0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.232 9.397 -0.188 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.829 9.354 -1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.324 7.814 -0.551 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.205 8.760 0.436 1.00 0.00 H new ATOM 635 N TYR A 47 -5.805 5.601 -1.950 1.00 0.00 N ATOM 636 CA TYR A 47 -5.463 4.751 -3.081 1.00 0.00 C ATOM 637 C TYR A 47 -6.596 4.626 -4.092 1.00 0.00 C ATOM 638 O TYR A 47 -6.343 4.458 -5.277 1.00 0.00 O ATOM 639 CB TYR A 47 -5.041 3.365 -2.604 1.00 0.00 C ATOM 640 CG TYR A 47 -4.558 2.480 -3.725 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.270 2.606 -4.217 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.388 1.535 -4.302 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.823 1.812 -5.250 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.947 0.737 -5.337 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.669 0.877 -5.807 1.00 0.00 C ATOM 646 OH TYR A 47 -3.239 0.084 -6.840 1.00 0.00 O ATOM 0 H TYR A 47 -6.113 5.098 -1.118 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.628 5.235 -3.588 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.249 3.467 -1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.884 2.885 -2.107 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.605 3.339 -3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.398 1.420 -3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.815 1.921 -5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.608 0.004 -5.775 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.268 -0.032 -6.781 1.00 0.00 H new ATOM 656 N ASP A 48 -7.839 4.684 -3.637 1.00 0.00 N ATOM 657 CA ASP A 48 -8.977 4.553 -4.542 1.00 0.00 C ATOM 658 C ASP A 48 -8.955 5.595 -5.662 1.00 0.00 C ATOM 659 O ASP A 48 -9.410 5.324 -6.777 1.00 0.00 O ATOM 660 CB ASP A 48 -10.290 4.650 -3.776 1.00 0.00 C ATOM 661 CG ASP A 48 -10.688 3.330 -3.153 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.804 2.333 -3.896 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.891 3.289 -1.926 1.00 0.00 O ATOM 0 H ASP A 48 -8.087 4.819 -2.657 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.897 3.569 -5.003 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.198 5.405 -2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.078 4.984 -4.451 1.00 0.00 H new ATOM 668 N ASP A 49 -8.448 6.785 -5.361 1.00 0.00 N ATOM 669 CA ASP A 49 -8.392 7.860 -6.341 1.00 0.00 C ATOM 670 C ASP A 49 -7.071 7.889 -7.106 1.00 0.00 C ATOM 671 O ASP A 49 -7.063 7.867 -8.336 1.00 0.00 O ATOM 672 CB ASP A 49 -8.618 9.214 -5.658 1.00 0.00 C ATOM 673 CG ASP A 49 -10.068 9.444 -5.295 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.901 8.556 -5.561 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.379 10.517 -4.743 1.00 0.00 O ATOM 0 H ASP A 49 -8.070 7.029 -4.445 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.186 7.669 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.008 9.269 -4.756 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.281 10.012 -6.320 1.00 0.00 H new ATOM 680 N ASP A 50 -5.960 7.976 -6.384 1.00 0.00 N ATOM 681 CA ASP A 50 -4.636 8.065 -7.017 1.00 0.00 C ATOM 682 C ASP A 50 -4.147 6.737 -7.600 1.00 0.00 C ATOM 683 O ASP A 50 -3.365 6.734 -8.550 1.00 0.00 O ATOM 684 CB ASP A 50 -3.600 8.595 -6.024 1.00 0.00 C ATOM 685 CG ASP A 50 -3.801 10.057 -5.686 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.762 10.664 -6.197 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.992 10.602 -4.908 1.00 0.00 O ATOM 0 H ASP A 50 -5.942 7.987 -5.364 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.751 8.759 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.648 8.006 -5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.602 8.457 -6.440 1.00 0.00 H new ATOM 692 N ARG A 51 -4.615 5.630 -7.039 1.00 0.00 N ATOM 693 CA ARG A 51 -4.254 4.285 -7.483 1.00 0.00 C ATOM 694 C ARG A 51 -2.767 4.086 -7.784 1.00 0.00 C ATOM 695 O ARG A 51 -2.398 3.526 -8.818 1.00 0.00 O ATOM 696 CB ARG A 51 -5.118 3.893 -8.660 1.00 0.00 C ATOM 697 CG ARG A 51 -6.581 3.984 -8.302 1.00 0.00 C ATOM 698 CD ARG A 51 -7.341 2.783 -8.788 1.00 0.00 C ATOM 699 NE ARG A 51 -7.395 2.727 -10.248 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.014 1.768 -10.936 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.658 0.801 -10.301 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.005 1.801 -12.259 1.00 0.00 N ATOM 0 H ARG A 51 -5.264 5.638 -6.253 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.446 3.620 -6.641 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.905 4.545 -9.507 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.877 2.877 -8.972 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.688 4.071 -7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.008 4.887 -8.738 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.870 1.877 -8.407 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.355 2.808 -8.388 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.930 3.468 -10.773 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.682 0.788 -9.281 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.130 0.069 -10.831 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.526 2.558 -12.747 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.477 1.070 -12.791 1.00 0.00 H new ATOM 716 N LYS A 52 -1.924 4.482 -6.835 1.00 0.00 N ATOM 717 CA LYS A 52 -0.485 4.288 -6.944 1.00 0.00 C ATOM 718 C LYS A 52 -0.050 3.422 -5.782 1.00 0.00 C ATOM 719 O LYS A 52 -0.328 3.733 -4.620 1.00 0.00 O ATOM 720 CB LYS A 52 0.256 5.622 -6.981 1.00 0.00 C ATOM 721 CG LYS A 52 0.125 6.313 -8.330 1.00 0.00 C ATOM 722 CD LYS A 52 0.515 7.778 -8.276 1.00 0.00 C ATOM 723 CE LYS A 52 0.353 8.437 -9.642 1.00 0.00 C ATOM 724 NZ LYS A 52 0.654 9.890 -9.598 1.00 0.00 N ATOM 0 H LYS A 52 -2.218 4.944 -5.974 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.238 3.790 -7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.135 6.275 -6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.310 5.457 -6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.753 5.800 -9.059 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.904 6.227 -8.679 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.103 8.296 -7.543 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.549 7.871 -7.944 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.014 7.951 -10.359 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.667 8.289 -9.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.532 10.299 -10.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.006 10.359 -8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.635 10.032 -9.284 1.00 0.00 H new ATOM 738 N TRP A 53 0.527 2.278 -6.102 1.00 0.00 N ATOM 739 CA TRP A 53 0.869 1.308 -5.084 1.00 0.00 C ATOM 740 C TRP A 53 2.265 0.724 -5.213 1.00 0.00 C ATOM 741 O TRP A 53 3.008 1.005 -6.155 1.00 0.00 O ATOM 742 CB TRP A 53 -0.152 0.191 -5.179 1.00 0.00 C ATOM 743 CG TRP A 53 -0.115 -0.554 -6.465 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.379 -0.109 -7.730 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.210 -1.907 -6.572 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.215 -1.141 -8.624 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.140 -2.269 -7.927 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.555 -2.838 -5.625 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.411 -3.565 -8.351 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.823 -4.125 -6.030 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.748 -4.484 -7.388 1.00 0.00 C ATOM 0 H TRP A 53 0.767 2.001 -7.054 1.00 0.00 H new ATOM 0 HA TRP A 53 0.858 1.818 -4.121 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.014 -0.509 -4.360 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.149 0.611 -5.043 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.671 0.898 -7.988 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.337 -1.079 -9.635 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.615 -2.566 -4.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.359 -3.838 -9.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.094 -4.869 -5.296 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.960 -5.502 -7.679 1.00 0.00 H new ATOM 762 N GLY A 54 2.575 -0.124 -4.245 1.00 0.00 N ATOM 763 CA GLY A 54 3.838 -0.817 -4.179 1.00 0.00 C ATOM 764 C GLY A 54 3.775 -1.893 -3.118 1.00 0.00 C ATOM 765 O GLY A 54 3.086 -1.717 -2.117 1.00 0.00 O ATOM 0 H GLY A 54 1.943 -0.349 -3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.071 -1.261 -5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.638 -0.113 -3.950 1.00 0.00 H new ATOM 769 N PHE A 55 4.461 -3.006 -3.331 1.00 0.00 N ATOM 770 CA PHE A 55 4.453 -4.112 -2.383 1.00 0.00 C ATOM 771 C PHE A 55 4.990 -3.690 -1.018 1.00 0.00 C ATOM 772 O PHE A 55 5.725 -2.710 -0.897 1.00 0.00 O ATOM 773 CB PHE A 55 5.270 -5.284 -2.924 1.00 0.00 C ATOM 774 CG PHE A 55 4.596 -6.064 -4.018 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.287 -5.801 -4.379 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.271 -7.086 -4.666 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.666 -6.538 -5.368 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.653 -7.830 -5.657 1.00 0.00 C ATOM 779 CZ PHE A 55 3.347 -7.553 -6.007 1.00 0.00 C ATOM 0 H PHE A 55 5.035 -3.168 -4.159 1.00 0.00 H new ATOM 0 HA PHE A 55 3.417 -4.424 -2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.221 -4.905 -3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.499 -5.961 -2.101 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.745 -5.010 -3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.293 -7.305 -4.394 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.644 -6.319 -5.642 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.191 -8.624 -6.154 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.860 -8.130 -6.779 1.00 0.00 H new ATOM 789 N CYS A 56 4.608 -4.449 0.003 1.00 0.00 N ATOM 790 CA CYS A 56 5.027 -4.184 1.372 1.00 0.00 C ATOM 791 C CYS A 56 6.544 -4.319 1.504 1.00 0.00 C ATOM 792 O CYS A 56 7.139 -5.257 0.968 1.00 0.00 O ATOM 793 CB CYS A 56 4.319 -5.158 2.320 1.00 0.00 C ATOM 794 SG CYS A 56 4.335 -4.657 4.075 1.00 0.00 S ATOM 0 H CYS A 56 4.001 -5.263 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 56 4.754 -3.163 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.284 -5.271 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.789 -6.137 2.231 1.00 0.00 H new