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 Single : A 5 THR OG1 : rot -62:sc= 1.29 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.181 F(o=-3.4!,f=-0.18) USER MOD Single : A 20 THR OG1 : rot -176:sc= -0.997 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.0936 (180deg=-0.4) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.0499 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 -162:sc= -0.0638 (180deg=-0.456) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -130:sc= -0.0119 USER MOD Single : A 46 ASN : amide:sc= 0.105 K(o=0.1,f=-3.7!) USER MOD Single : A 47 TYR OH : rot 33:sc= 1.83 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.180 0.934 -1.493 1.00 0.00 N ATOM 65 CA THR A 5 8.253 -0.165 -1.696 1.00 0.00 C ATOM 66 C THR A 5 8.760 -1.149 -2.737 1.00 0.00 C ATOM 67 O THR A 5 9.672 -0.850 -3.514 1.00 0.00 O ATOM 68 CB THR A 5 6.897 0.366 -2.159 1.00 0.00 C ATOM 69 OG1 THR A 5 7.062 1.356 -3.156 1.00 0.00 O ATOM 70 CG2 THR A 5 6.060 0.960 -1.060 1.00 0.00 C ATOM 0 HA THR A 5 8.158 -0.680 -0.740 1.00 0.00 H new ATOM 0 HB THR A 5 6.373 -0.509 -2.544 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.562 2.113 -2.786 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.115 1.313 -1.473 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.864 0.202 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.593 1.796 -0.608 1.00 0.00 H new ATOM 78 N VAL A 6 8.105 -2.295 -2.773 1.00 0.00 N ATOM 79 CA VAL A 6 8.393 -3.337 -3.741 1.00 0.00 C ATOM 80 C VAL A 6 7.248 -3.338 -4.721 1.00 0.00 C ATOM 81 O VAL A 6 6.427 -2.431 -4.684 1.00 0.00 O ATOM 82 CB VAL A 6 8.485 -4.736 -3.085 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.707 -5.492 -3.568 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.481 -4.639 -1.568 1.00 0.00 C ATOM 0 H VAL A 6 7.352 -2.530 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 6 9.355 -3.137 -4.213 1.00 0.00 H new ATOM 0 HB VAL A 6 7.599 -5.294 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.743 -6.470 -3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.652 -5.619 -4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.606 -4.931 -3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.547 -5.639 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.335 -4.046 -1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.559 -4.162 -1.236 1.00 0.00 H new ATOM 94 N GLY A 7 7.175 -4.361 -5.549 1.00 0.00 N ATOM 95 CA GLY A 7 6.075 -4.488 -6.504 1.00 0.00 C ATOM 96 C GLY A 7 5.640 -3.167 -7.114 1.00 0.00 C ATOM 97 O GLY A 7 6.466 -2.388 -7.601 1.00 0.00 O ATOM 0 H GLY A 7 7.858 -5.118 -5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.376 -5.165 -7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.222 -4.945 -6.003 1.00 0.00 H new ATOM 101 N GLY A 8 4.332 -2.922 -7.010 1.00 0.00 N ATOM 102 CA GLY A 8 3.706 -1.691 -7.470 1.00 0.00 C ATOM 103 C GLY A 8 4.225 -1.127 -8.775 1.00 0.00 C ATOM 104 O GLY A 8 4.661 -1.861 -9.666 1.00 0.00 O ATOM 0 H GLY A 8 3.674 -3.584 -6.598 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.636 -1.869 -7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.829 -0.934 -6.696 1.00 0.00 H new ATOM 108 N ASN A 9 4.158 0.198 -8.872 1.00 0.00 N ATOM 109 CA ASN A 9 4.605 0.925 -10.055 1.00 0.00 C ATOM 110 C ASN A 9 5.005 2.357 -9.701 1.00 0.00 C ATOM 111 O ASN A 9 5.184 3.200 -10.582 1.00 0.00 O ATOM 112 CB ASN A 9 3.520 0.934 -11.153 1.00 0.00 C ATOM 113 CG ASN A 9 2.197 1.581 -10.762 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.064 1.972 -9.515 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.298 1.719 -11.592 1.00 0.00 N flip ATOM 0 H ASN A 9 3.792 0.797 -8.132 1.00 0.00 H new ATOM 0 HA ASN A 9 5.481 0.405 -10.443 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.915 1.454 -12.026 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.326 -0.095 -11.456 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.437 1.403 -12.552 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.414 2.149 -11.320 1.00 0.00 H new ATOM 147 N ALA A 13 8.972 4.704 -3.938 1.00 0.00 N ATOM 148 CA ALA A 13 8.356 5.588 -2.960 1.00 0.00 C ATOM 149 C ALA A 13 7.845 4.800 -1.763 1.00 0.00 C ATOM 150 O ALA A 13 7.426 3.659 -1.902 1.00 0.00 O ATOM 151 CB ALA A 13 7.210 6.362 -3.589 1.00 0.00 C ATOM 0 HA ALA A 13 9.116 6.290 -2.619 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.761 7.018 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.587 6.960 -4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.458 5.664 -3.957 1.00 0.00 H new ATOM 157 N PRO A 14 7.865 5.409 -0.569 1.00 0.00 N ATOM 158 CA PRO A 14 7.387 4.764 0.654 1.00 0.00 C ATOM 159 C PRO A 14 5.864 4.645 0.672 1.00 0.00 C ATOM 160 O PRO A 14 5.175 5.201 -0.187 1.00 0.00 O ATOM 161 CB PRO A 14 7.853 5.698 1.783 1.00 0.00 C ATOM 162 CG PRO A 14 8.733 6.722 1.136 1.00 0.00 C ATOM 163 CD PRO A 14 8.344 6.770 -0.315 1.00 0.00 C ATOM 0 HA PRO A 14 7.771 3.748 0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.002 6.170 2.275 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.397 5.144 2.548 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.601 7.697 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.784 6.455 1.246 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.568 7.513 -0.501 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.190 7.026 -0.952 1.00 0.00 H new ATOM 171 N CYS A 15 5.337 3.936 1.657 1.00 0.00 N ATOM 172 CA CYS A 15 3.896 3.764 1.778 1.00 0.00 C ATOM 173 C CYS A 15 3.293 4.947 2.536 1.00 0.00 C ATOM 174 O CYS A 15 3.940 5.529 3.406 1.00 0.00 O ATOM 175 CB CYS A 15 3.559 2.476 2.541 1.00 0.00 C ATOM 176 SG CYS A 15 4.700 1.083 2.242 1.00 0.00 S ATOM 0 H CYS A 15 5.882 3.471 2.383 1.00 0.00 H new ATOM 0 HA CYS A 15 3.481 3.706 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.549 2.696 3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.550 2.164 2.271 1.00 0.00 H new ATOM 181 N VAL A 16 2.050 5.283 2.233 1.00 0.00 N ATOM 182 CA VAL A 16 1.367 6.371 2.922 1.00 0.00 C ATOM 183 C VAL A 16 0.292 5.796 3.833 1.00 0.00 C ATOM 184 O VAL A 16 -0.702 5.248 3.362 1.00 0.00 O ATOM 185 CB VAL A 16 0.733 7.373 1.933 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.131 8.387 2.664 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.800 8.103 1.137 1.00 0.00 C ATOM 0 H VAL A 16 1.492 4.820 1.516 1.00 0.00 H new ATOM 0 HA VAL A 16 2.107 6.914 3.510 1.00 0.00 H new ATOM 0 HB VAL A 16 0.108 6.800 1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.566 9.081 1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.929 7.869 3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.481 8.940 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.326 8.802 0.448 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.452 8.650 1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.390 7.381 0.572 1.00 0.00 H new ATOM 197 N PHE A 17 0.504 5.895 5.135 1.00 0.00 N ATOM 198 CA PHE A 17 -0.440 5.364 6.096 1.00 0.00 C ATOM 199 C PHE A 17 -1.111 6.485 6.877 1.00 0.00 C ATOM 200 O PHE A 17 -0.456 7.441 7.289 1.00 0.00 O ATOM 201 CB PHE A 17 0.277 4.417 7.053 1.00 0.00 C ATOM 202 CG PHE A 17 0.791 3.161 6.406 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.271 2.706 5.207 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.795 2.435 7.012 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.757 1.552 4.623 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.289 1.284 6.436 1.00 0.00 C ATOM 207 CZ PHE A 17 1.769 0.833 5.235 1.00 0.00 C ATOM 0 H PHE A 17 1.324 6.339 5.548 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.212 4.817 5.555 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.113 4.945 7.511 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.406 4.145 7.857 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.522 3.258 4.724 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.201 2.774 7.954 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.345 1.210 3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.082 0.734 6.922 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.149 -0.070 4.780 1.00 0.00 H new ATOM 217 N PRO A 18 -2.427 6.376 7.097 1.00 0.00 N ATOM 218 CA PRO A 18 -3.231 5.254 6.627 1.00 0.00 C ATOM 219 C PRO A 18 -3.729 5.458 5.201 1.00 0.00 C ATOM 220 O PRO A 18 -4.279 6.511 4.879 1.00 0.00 O ATOM 221 CB PRO A 18 -4.425 5.237 7.593 1.00 0.00 C ATOM 222 CG PRO A 18 -4.286 6.454 8.464 1.00 0.00 C ATOM 223 CD PRO A 18 -3.255 7.337 7.821 1.00 0.00 C ATOM 0 HA PRO A 18 -2.657 4.327 6.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.367 5.257 7.046 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.425 4.328 8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.239 6.975 8.553 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.980 6.174 9.472 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.707 8.069 7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.679 7.894 8.560 1.00 0.00 H new ATOM 231 N PHE A 19 -3.571 4.448 4.354 1.00 0.00 N ATOM 232 CA PHE A 19 -4.050 4.558 2.984 1.00 0.00 C ATOM 233 C PHE A 19 -5.389 3.873 2.876 1.00 0.00 C ATOM 234 O PHE A 19 -5.547 2.718 3.247 1.00 0.00 O ATOM 235 CB PHE A 19 -3.058 4.008 1.960 1.00 0.00 C ATOM 236 CG PHE A 19 -2.863 2.513 1.962 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.942 1.922 2.806 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.581 1.703 1.093 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.741 0.556 2.793 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.378 0.339 1.070 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.457 -0.235 1.924 1.00 0.00 C ATOM 0 H PHE A 19 -3.124 3.561 4.586 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.157 5.616 2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.388 4.310 0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.091 4.480 2.131 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.371 2.537 3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.307 2.146 0.427 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.023 0.109 3.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.939 -0.280 0.385 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.299 -1.303 1.910 1.00 0.00 H new ATOM 251 N THR A 20 -6.365 4.601 2.415 1.00 0.00 N ATOM 252 CA THR A 20 -7.703 4.064 2.325 1.00 0.00 C ATOM 253 C THR A 20 -7.944 3.340 1.010 1.00 0.00 C ATOM 254 O THR A 20 -7.837 3.920 -0.075 1.00 0.00 O ATOM 255 CB THR A 20 -8.714 5.199 2.514 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.442 5.919 3.703 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.153 4.734 2.582 1.00 0.00 C ATOM 0 H THR A 20 -6.266 5.565 2.095 1.00 0.00 H new ATOM 0 HA THR A 20 -7.828 3.324 3.115 1.00 0.00 H new ATOM 0 HB THR A 20 -8.600 5.826 1.630 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.134 6.600 3.839 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.808 5.595 2.717 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.414 4.221 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.275 4.051 3.422 1.00 0.00 H new ATOM 265 N PHE A 21 -8.300 2.072 1.130 1.00 0.00 N ATOM 266 CA PHE A 21 -8.599 1.242 -0.014 1.00 0.00 C ATOM 267 C PHE A 21 -9.976 0.648 0.190 1.00 0.00 C ATOM 268 O PHE A 21 -10.318 0.280 1.306 1.00 0.00 O ATOM 269 CB PHE A 21 -7.571 0.131 -0.145 1.00 0.00 C ATOM 270 CG PHE A 21 -7.500 -0.521 -1.495 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.992 0.093 -2.633 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.921 -1.765 -1.620 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.900 -0.530 -3.863 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.833 -2.395 -2.842 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.319 -1.777 -3.969 1.00 0.00 C ATOM 0 H PHE A 21 -8.389 1.593 2.026 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.571 1.838 -0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.589 0.537 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.791 -0.635 0.599 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.452 1.067 -2.559 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.528 -2.256 -0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.284 -0.039 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.382 -3.374 -2.914 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.247 -2.264 -4.930 1.00 0.00 H new ATOM 285 N LEU A 22 -10.724 0.511 -0.893 1.00 0.00 N ATOM 286 CA LEU A 22 -12.047 -0.063 -0.913 1.00 0.00 C ATOM 287 C LEU A 22 -12.909 0.340 0.290 1.00 0.00 C ATOM 288 O LEU A 22 -13.759 -0.429 0.745 1.00 0.00 O ATOM 289 CB LEU A 22 -11.850 -1.548 -1.009 1.00 0.00 C ATOM 290 CG LEU A 22 -11.131 -2.049 -2.271 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.962 -0.974 -3.332 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.827 -2.694 -1.883 1.00 0.00 C ATOM 0 H LEU A 22 -10.408 0.810 -1.815 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.611 0.318 -1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.285 -1.877 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.827 -2.029 -0.956 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.763 -2.800 -2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.447 -1.394 -4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.942 -0.606 -3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.376 -0.150 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.317 -3.050 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.198 -1.965 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.021 -3.535 -1.218 1.00 0.00 H new ATOM 304 N GLY A 23 -12.702 1.559 0.783 1.00 0.00 N ATOM 305 CA GLY A 23 -13.482 2.052 1.899 1.00 0.00 C ATOM 306 C GLY A 23 -12.805 1.924 3.256 1.00 0.00 C ATOM 307 O GLY A 23 -13.296 2.485 4.235 1.00 0.00 O ATOM 0 H GLY A 23 -12.005 2.213 0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.718 3.102 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.429 1.513 1.929 1.00 0.00 H new ATOM 311 N ASN A 24 -11.705 1.181 3.347 1.00 0.00 N ATOM 312 CA ASN A 24 -11.030 1.000 4.622 1.00 0.00 C ATOM 313 C ASN A 24 -9.693 1.716 4.676 1.00 0.00 C ATOM 314 O ASN A 24 -8.876 1.601 3.765 1.00 0.00 O ATOM 315 CB ASN A 24 -10.806 -0.482 4.868 1.00 0.00 C ATOM 316 CG ASN A 24 -12.099 -1.250 4.950 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.852 -1.117 5.913 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.375 -2.040 3.923 1.00 0.00 N ATOM 0 H ASN A 24 -11.268 0.701 2.560 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.670 1.430 5.392 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.193 -0.892 4.066 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.248 -0.614 5.795 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.245 -2.572 3.908 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.717 -2.116 3.147 1.00 0.00 H new ATOM 325 N LYS A 25 -9.459 2.425 5.770 1.00 0.00 N ATOM 326 CA LYS A 25 -8.222 3.124 5.980 1.00 0.00 C ATOM 327 C LYS A 25 -7.176 2.122 6.456 1.00 0.00 C ATOM 328 O LYS A 25 -7.329 1.520 7.521 1.00 0.00 O ATOM 329 CB LYS A 25 -8.467 4.202 7.018 1.00 0.00 C ATOM 330 CG LYS A 25 -9.578 5.163 6.625 1.00 0.00 C ATOM 331 CD LYS A 25 -9.975 6.075 7.772 1.00 0.00 C ATOM 332 CE LYS A 25 -11.083 7.030 7.350 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.265 6.302 6.805 1.00 0.00 N ATOM 0 H LYS A 25 -10.129 2.526 6.532 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.859 3.590 5.064 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.719 3.733 7.969 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.546 4.764 7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.252 5.767 5.778 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.448 4.595 6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.309 5.476 8.619 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.107 6.644 8.106 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.390 7.632 8.206 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.701 7.719 6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.086 6.940 6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.056 5.973 5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.479 5.484 7.411 1.00 0.00 H new ATOM 347 N TYR A 26 -6.139 1.904 5.658 1.00 0.00 N ATOM 348 CA TYR A 26 -5.126 0.936 6.010 1.00 0.00 C ATOM 349 C TYR A 26 -3.934 1.593 6.664 1.00 0.00 C ATOM 350 O TYR A 26 -3.176 2.331 6.040 1.00 0.00 O ATOM 351 CB TYR A 26 -4.690 0.142 4.788 1.00 0.00 C ATOM 352 CG TYR A 26 -5.817 -0.603 4.115 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.892 -1.092 4.841 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.791 -0.840 2.755 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.899 -1.797 4.224 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.797 -1.538 2.136 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.848 -2.018 2.871 1.00 0.00 C ATOM 358 OH TYR A 26 -8.853 -2.720 2.251 1.00 0.00 O ATOM 0 H TYR A 26 -5.984 2.383 4.771 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.567 0.250 6.733 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.234 0.821 4.068 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.921 -0.571 5.084 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.939 -0.917 5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.964 -0.469 2.168 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.728 -2.176 4.803 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.760 -1.709 1.070 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.663 -2.785 1.292 1.00 0.00 H new ATOM 368 N GLU A 27 -3.782 1.297 7.929 1.00 0.00 N ATOM 369 CA GLU A 27 -2.694 1.824 8.726 1.00 0.00 C ATOM 370 C GLU A 27 -1.465 0.942 8.588 1.00 0.00 C ATOM 371 O GLU A 27 -0.355 1.331 8.943 1.00 0.00 O ATOM 372 CB GLU A 27 -3.134 1.911 10.176 1.00 0.00 C ATOM 373 CG GLU A 27 -4.137 3.020 10.447 1.00 0.00 C ATOM 374 CD GLU A 27 -4.673 2.984 11.857 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.321 1.985 12.218 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.436 3.952 12.602 1.00 0.00 O ATOM 0 H GLU A 27 -4.411 0.680 8.442 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.433 2.822 8.373 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.572 0.958 10.471 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.256 2.066 10.804 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.664 3.985 10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.966 2.935 9.745 1.00 0.00 H new ATOM 383 N SER A 28 -1.680 -0.242 8.051 1.00 0.00 N ATOM 384 CA SER A 28 -0.623 -1.189 7.826 1.00 0.00 C ATOM 385 C SER A 28 -0.715 -1.675 6.391 1.00 0.00 C ATOM 386 O SER A 28 -1.541 -1.177 5.621 1.00 0.00 O ATOM 387 CB SER A 28 -0.767 -2.355 8.797 1.00 0.00 C ATOM 388 OG SER A 28 -2.096 -2.857 8.808 1.00 0.00 O ATOM 0 H SER A 28 -2.601 -0.570 7.759 1.00 0.00 H new ATOM 0 HA SER A 28 0.349 -0.724 7.992 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.078 -3.151 8.517 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.490 -2.032 9.800 1.00 0.00 H new ATOM 0 HG SER A 28 -2.158 -3.605 9.438 1.00 0.00 H new ATOM 394 N CYS A 29 0.094 -2.654 6.023 1.00 0.00 N ATOM 395 CA CYS A 29 0.032 -3.184 4.677 1.00 0.00 C ATOM 396 C CYS A 29 -1.248 -3.982 4.496 1.00 0.00 C ATOM 397 O CYS A 29 -1.953 -4.286 5.457 1.00 0.00 O ATOM 398 CB CYS A 29 1.254 -4.038 4.360 1.00 0.00 C ATOM 399 SG CYS A 29 2.810 -3.086 4.292 1.00 0.00 S ATOM 0 H CYS A 29 0.790 -3.090 6.628 1.00 0.00 H new ATOM 0 HA CYS A 29 0.030 -2.348 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.348 -4.819 5.115 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.100 -4.537 3.403 1.00 0.00 H new ATOM 404 N THR A 30 -1.545 -4.305 3.259 1.00 0.00 N ATOM 405 CA THR A 30 -2.749 -5.048 2.935 1.00 0.00 C ATOM 406 C THR A 30 -2.490 -5.977 1.763 1.00 0.00 C ATOM 407 O THR A 30 -1.432 -5.930 1.142 1.00 0.00 O ATOM 408 CB THR A 30 -3.888 -4.079 2.559 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.100 -4.779 2.371 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.614 -3.321 1.280 1.00 0.00 C ATOM 0 H THR A 30 -0.968 -4.065 2.453 1.00 0.00 H new ATOM 0 HA THR A 30 -3.038 -5.631 3.810 1.00 0.00 H new ATOM 0 HB THR A 30 -3.958 -3.376 3.389 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.853 -4.157 2.453 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.450 -2.655 1.066 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.702 -2.735 1.393 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.492 -4.026 0.458 1.00 0.00 H new ATOM 418 N SER A 31 -3.481 -6.771 1.440 1.00 0.00 N ATOM 419 CA SER A 31 -3.413 -7.669 0.314 1.00 0.00 C ATOM 420 C SER A 31 -4.670 -7.455 -0.520 1.00 0.00 C ATOM 421 O SER A 31 -5.059 -8.286 -1.339 1.00 0.00 O ATOM 422 CB SER A 31 -3.273 -9.112 0.803 1.00 0.00 C ATOM 423 OG SER A 31 -4.188 -9.394 1.849 1.00 0.00 O ATOM 0 H SER A 31 -4.361 -6.813 1.953 1.00 0.00 H new ATOM 0 HA SER A 31 -2.539 -7.468 -0.305 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.444 -9.797 -0.027 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.255 -9.282 1.152 1.00 0.00 H new ATOM 0 HG SER A 31 -4.076 -10.323 2.140 1.00 0.00 H new ATOM 429 N ALA A 32 -5.295 -6.296 -0.275 1.00 0.00 N ATOM 430 CA ALA A 32 -6.520 -5.878 -0.948 1.00 0.00 C ATOM 431 C ALA A 32 -6.310 -5.690 -2.440 1.00 0.00 C ATOM 432 O ALA A 32 -5.251 -5.238 -2.876 1.00 0.00 O ATOM 433 CB ALA A 32 -7.027 -4.574 -0.337 1.00 0.00 C ATOM 0 H ALA A 32 -4.955 -5.617 0.406 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.258 -6.668 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.942 -4.266 -0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.232 -4.724 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.270 -3.799 -0.454 1.00 0.00 H new ATOM 439 N GLY A 33 -7.332 -6.033 -3.216 1.00 0.00 N ATOM 440 CA GLY A 33 -7.260 -5.890 -4.656 1.00 0.00 C ATOM 441 C GLY A 33 -6.349 -6.911 -5.303 1.00 0.00 C ATOM 442 O GLY A 33 -6.198 -6.923 -6.523 1.00 0.00 O ATOM 0 H GLY A 33 -8.214 -6.410 -2.869 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.261 -5.985 -5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.906 -4.888 -4.900 1.00 0.00 H new ATOM 446 N ARG A 34 -5.727 -7.763 -4.496 1.00 0.00 N ATOM 447 CA ARG A 34 -4.825 -8.765 -5.025 1.00 0.00 C ATOM 448 C ARG A 34 -5.455 -10.149 -5.009 1.00 0.00 C ATOM 449 O ARG A 34 -5.939 -10.609 -3.974 1.00 0.00 O ATOM 450 CB ARG A 34 -3.533 -8.781 -4.223 1.00 0.00 C ATOM 451 CG ARG A 34 -2.905 -7.413 -4.041 1.00 0.00 C ATOM 452 CD ARG A 34 -1.401 -7.493 -4.210 1.00 0.00 C ATOM 453 NE ARG A 34 -1.045 -8.175 -5.449 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.204 -7.637 -6.660 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.597 -6.375 -6.778 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.978 -8.353 -7.743 1.00 0.00 N ATOM 0 H ARG A 34 -5.833 -7.776 -3.482 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.610 -8.503 -6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.731 -9.212 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.817 -9.435 -4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.322 -6.715 -4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.146 -7.025 -3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.979 -6.488 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.965 -8.022 -3.362 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.653 -9.115 -5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.777 -5.817 -5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.719 -5.963 -7.703 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.680 -9.325 -7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.102 -7.935 -8.665 1.00 0.00 H new ATOM 500 N LYS A 38 0.539 -11.671 -2.504 1.00 0.00 N ATOM 501 CA LYS A 38 1.551 -10.708 -2.109 1.00 0.00 C ATOM 502 C LYS A 38 0.921 -9.465 -1.488 1.00 0.00 C ATOM 503 O LYS A 38 -0.004 -8.881 -2.047 1.00 0.00 O ATOM 504 CB LYS A 38 2.392 -10.336 -3.326 1.00 0.00 C ATOM 505 CG LYS A 38 2.944 -11.555 -4.049 1.00 0.00 C ATOM 506 CD LYS A 38 2.082 -11.986 -5.230 1.00 0.00 C ATOM 507 CE LYS A 38 2.407 -11.194 -6.491 1.00 0.00 C ATOM 508 NZ LYS A 38 1.680 -11.723 -7.677 1.00 0.00 N ATOM 0 HA LYS A 38 2.190 -11.160 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.785 -9.752 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.219 -9.699 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.952 -11.336 -4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.026 -12.383 -3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.232 -13.049 -5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.030 -11.853 -4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.144 -10.147 -6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.480 -11.230 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.926 -11.159 -8.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.950 -12.715 -7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.655 -11.665 -7.510 1.00 0.00 H new ATOM 522 N MET A 39 1.417 -9.067 -0.323 1.00 0.00 N ATOM 523 CA MET A 39 0.885 -7.903 0.360 1.00 0.00 C ATOM 524 C MET A 39 1.609 -6.639 -0.079 1.00 0.00 C ATOM 525 O MET A 39 2.785 -6.671 -0.441 1.00 0.00 O ATOM 526 CB MET A 39 0.988 -8.085 1.871 1.00 0.00 C ATOM 527 CG MET A 39 0.318 -9.352 2.375 1.00 0.00 C ATOM 528 SD MET A 39 0.505 -9.585 4.152 1.00 0.00 S ATOM 529 CE MET A 39 2.277 -9.834 4.297 1.00 0.00 C ATOM 0 H MET A 39 2.183 -9.533 0.164 1.00 0.00 H new ATOM 0 HA MET A 39 -0.167 -7.798 0.093 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.040 -8.101 2.156 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.537 -7.224 2.364 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.743 -9.319 2.128 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.740 -10.212 1.855 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.502 -10.299 5.257 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.620 -10.482 3.491 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.786 -8.872 4.231 1.00 0.00 H new ATOM 539 N TRP A 40 0.893 -5.531 -0.067 1.00 0.00 N ATOM 540 CA TRP A 40 1.446 -4.258 -0.493 1.00 0.00 C ATOM 541 C TRP A 40 1.021 -3.110 0.423 1.00 0.00 C ATOM 542 O TRP A 40 0.455 -3.318 1.492 1.00 0.00 O ATOM 543 CB TRP A 40 0.970 -3.955 -1.914 1.00 0.00 C ATOM 544 CG TRP A 40 -0.524 -3.931 -2.027 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.380 -4.989 -1.940 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.337 -2.773 -2.202 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.672 -4.556 -2.064 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.673 -3.201 -2.224 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.065 -1.418 -2.347 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.727 -2.318 -2.381 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.114 -0.540 -2.504 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.434 -0.994 -2.518 1.00 0.00 C ATOM 0 H TRP A 40 -0.080 -5.486 0.235 1.00 0.00 H new ATOM 0 HA TRP A 40 2.532 -4.339 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.370 -2.992 -2.230 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.370 -4.706 -2.595 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.082 -6.017 -1.795 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.501 -5.150 -2.041 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.046 -1.059 -2.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.749 -2.667 -2.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.913 0.515 -2.618 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.238 -0.283 -2.640 1.00 0.00 H new ATOM 563 N CYS A 41 1.289 -1.897 -0.045 1.00 0.00 N ATOM 564 CA CYS A 41 0.945 -0.665 0.654 1.00 0.00 C ATOM 565 C CYS A 41 0.844 0.457 -0.373 1.00 0.00 C ATOM 566 O CYS A 41 1.679 0.549 -1.272 1.00 0.00 O ATOM 567 CB CYS A 41 2.001 -0.315 1.705 1.00 0.00 C ATOM 568 SG CYS A 41 3.691 -0.202 1.027 1.00 0.00 S ATOM 0 H CYS A 41 1.760 -1.739 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.006 -0.797 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.740 0.636 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.983 -1.069 2.492 1.00 0.00 H new ATOM 573 N ALA A 42 -0.169 1.299 -0.269 1.00 0.00 N ATOM 574 CA ALA A 42 -0.316 2.381 -1.228 1.00 0.00 C ATOM 575 C ALA A 42 0.692 3.468 -0.954 1.00 0.00 C ATOM 576 O ALA A 42 1.111 3.667 0.186 1.00 0.00 O ATOM 577 CB ALA A 42 -1.715 2.961 -1.210 1.00 0.00 C ATOM 0 H ALA A 42 -0.888 1.258 0.453 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.137 1.964 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.784 3.767 -1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.435 2.182 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.934 3.352 -0.216 1.00 0.00 H new ATOM 583 N THR A 43 1.074 4.171 -1.998 1.00 0.00 N ATOM 584 CA THR A 43 2.029 5.244 -1.866 1.00 0.00 C ATOM 585 C THR A 43 1.303 6.581 -1.874 1.00 0.00 C ATOM 586 O THR A 43 1.919 7.643 -1.954 1.00 0.00 O ATOM 587 CB THR A 43 3.065 5.139 -2.983 1.00 0.00 C ATOM 588 OG1 THR A 43 2.463 5.280 -4.261 1.00 0.00 O ATOM 589 CG2 THR A 43 3.781 3.807 -2.962 1.00 0.00 C ATOM 0 H THR A 43 0.736 4.017 -2.948 1.00 0.00 H new ATOM 0 HA THR A 43 2.558 5.168 -0.916 1.00 0.00 H new ATOM 0 HB THR A 43 3.777 5.946 -2.808 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.150 5.210 -4.956 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.509 3.773 -3.772 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.294 3.684 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.057 3.003 -3.091 1.00 0.00 H new ATOM 597 N THR A 44 -0.018 6.503 -1.761 1.00 0.00 N ATOM 598 CA THR A 44 -0.877 7.674 -1.723 1.00 0.00 C ATOM 599 C THR A 44 -1.925 7.502 -0.621 1.00 0.00 C ATOM 600 O THR A 44 -2.295 6.374 -0.283 1.00 0.00 O ATOM 601 CB THR A 44 -1.551 7.882 -3.084 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.204 6.695 -3.513 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.584 8.294 -4.178 1.00 0.00 C ATOM 0 H THR A 44 -0.523 5.619 -1.693 1.00 0.00 H new ATOM 0 HA THR A 44 -0.276 8.557 -1.504 1.00 0.00 H new ATOM 0 HB THR A 44 -2.265 8.691 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.938 6.490 -4.434 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.127 8.424 -5.114 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.103 9.233 -3.904 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.174 7.521 -4.303 1.00 0.00 H new ATOM 611 N ALA A 45 -2.383 8.619 -0.056 1.00 0.00 N ATOM 612 CA ALA A 45 -3.381 8.597 1.018 1.00 0.00 C ATOM 613 C ALA A 45 -4.662 7.886 0.582 1.00 0.00 C ATOM 614 O ALA A 45 -5.170 7.009 1.284 1.00 0.00 O ATOM 615 CB ALA A 45 -3.693 10.015 1.475 1.00 0.00 C ATOM 0 H ALA A 45 -2.079 9.555 -0.324 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.959 8.037 1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.435 9.985 2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.782 10.487 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.085 10.590 0.636 1.00 0.00 H new ATOM 621 N ASN A 46 -5.173 8.249 -0.585 1.00 0.00 N ATOM 622 CA ASN A 46 -6.374 7.622 -1.111 1.00 0.00 C ATOM 623 C ASN A 46 -5.994 6.801 -2.324 1.00 0.00 C ATOM 624 O ASN A 46 -5.703 7.340 -3.393 1.00 0.00 O ATOM 625 CB ASN A 46 -7.438 8.663 -1.472 1.00 0.00 C ATOM 626 CG ASN A 46 -8.774 8.037 -1.797 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.944 7.394 -2.834 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.724 8.196 -0.893 1.00 0.00 N ATOM 0 H ASN A 46 -4.775 8.973 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.808 6.978 -0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.559 9.358 -0.641 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.096 9.246 -2.327 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.643 7.778 -1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.539 8.737 -0.048 1.00 0.00 H new ATOM 635 N TYR A 47 -5.946 5.495 -2.140 1.00 0.00 N ATOM 636 CA TYR A 47 -5.542 4.599 -3.212 1.00 0.00 C ATOM 637 C TYR A 47 -6.627 4.405 -4.264 1.00 0.00 C ATOM 638 O TYR A 47 -6.313 4.202 -5.427 1.00 0.00 O ATOM 639 CB TYR A 47 -5.103 3.249 -2.651 1.00 0.00 C ATOM 640 CG TYR A 47 -4.551 2.327 -3.714 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.232 2.426 -4.129 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.355 1.376 -4.325 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.734 1.601 -5.115 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.859 0.551 -5.310 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.556 0.663 -5.699 1.00 0.00 C ATOM 646 OH TYR A 47 -3.074 -0.165 -6.678 1.00 0.00 O ATOM 0 H TYR A 47 -6.180 5.030 -1.263 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.697 5.075 -3.710 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.345 3.408 -1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.952 2.769 -2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.585 3.161 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.388 1.281 -4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.704 1.690 -5.428 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.501 -0.184 -5.774 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.131 -0.366 -6.501 1.00 0.00 H new ATOM 656 N ASP A 48 -7.890 4.448 -3.870 1.00 0.00 N ATOM 657 CA ASP A 48 -8.987 4.257 -4.819 1.00 0.00 C ATOM 658 C ASP A 48 -8.905 5.224 -6.000 1.00 0.00 C ATOM 659 O ASP A 48 -9.242 4.863 -7.132 1.00 0.00 O ATOM 660 CB ASP A 48 -10.337 4.408 -4.122 1.00 0.00 C ATOM 661 CG ASP A 48 -10.735 3.163 -3.366 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.966 2.731 -2.490 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.822 2.619 -3.646 1.00 0.00 O ATOM 0 H ASP A 48 -8.185 4.612 -2.907 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.892 3.244 -5.210 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.295 5.251 -3.432 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.102 4.640 -4.863 1.00 0.00 H new ATOM 668 N ASP A 49 -8.468 6.450 -5.737 1.00 0.00 N ATOM 669 CA ASP A 49 -8.357 7.463 -6.781 1.00 0.00 C ATOM 670 C ASP A 49 -6.998 7.434 -7.484 1.00 0.00 C ATOM 671 O ASP A 49 -6.926 7.237 -8.697 1.00 0.00 O ATOM 672 CB ASP A 49 -8.595 8.856 -6.193 1.00 0.00 C ATOM 673 CG ASP A 49 -10.057 9.152 -5.955 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.900 8.289 -6.267 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.365 10.255 -5.464 1.00 0.00 O ATOM 0 H ASP A 49 -8.185 6.767 -4.810 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.120 7.234 -7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.054 8.945 -5.251 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.183 9.605 -6.869 1.00 0.00 H new ATOM 680 N ASP A 50 -5.931 7.676 -6.724 1.00 0.00 N ATOM 681 CA ASP A 50 -4.573 7.724 -7.277 1.00 0.00 C ATOM 682 C ASP A 50 -4.089 6.371 -7.787 1.00 0.00 C ATOM 683 O ASP A 50 -3.368 6.312 -8.786 1.00 0.00 O ATOM 684 CB ASP A 50 -3.589 8.250 -6.232 1.00 0.00 C ATOM 685 CG ASP A 50 -3.789 9.718 -5.928 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.881 10.084 -5.452 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.853 10.507 -6.171 1.00 0.00 O ATOM 0 H ASP A 50 -5.979 7.843 -5.719 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.615 8.401 -8.130 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.700 7.675 -5.313 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.570 8.092 -6.586 1.00 0.00 H new ATOM 692 N ARG A 51 -4.496 5.298 -7.111 1.00 0.00 N ATOM 693 CA ARG A 51 -4.132 3.933 -7.478 1.00 0.00 C ATOM 694 C ARG A 51 -2.643 3.746 -7.736 1.00 0.00 C ATOM 695 O ARG A 51 -2.239 3.104 -8.708 1.00 0.00 O ATOM 696 CB ARG A 51 -4.974 3.480 -8.650 1.00 0.00 C ATOM 697 CG ARG A 51 -6.437 3.636 -8.333 1.00 0.00 C ATOM 698 CD ARG A 51 -7.239 2.438 -8.760 1.00 0.00 C ATOM 699 NE ARG A 51 -7.348 2.331 -10.209 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.026 3.196 -10.960 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.710 4.184 -10.381 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.042 3.054 -12.278 1.00 0.00 N ATOM 0 H ARG A 51 -5.093 5.354 -6.286 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.345 3.297 -6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.722 4.065 -9.535 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.754 2.438 -8.883 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.561 3.791 -7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.822 4.526 -8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.775 1.534 -8.365 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.237 2.499 -8.327 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.880 1.552 -10.672 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.713 4.275 -9.365 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.230 4.848 -10.954 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.536 2.283 -12.714 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.561 3.715 -12.856 1.00 0.00 H new ATOM 716 N LYS A 52 -1.832 4.253 -6.819 1.00 0.00 N ATOM 717 CA LYS A 52 -0.392 4.088 -6.900 1.00 0.00 C ATOM 718 C LYS A 52 0.038 3.251 -5.715 1.00 0.00 C ATOM 719 O LYS A 52 -0.226 3.600 -4.566 1.00 0.00 O ATOM 720 CB LYS A 52 0.315 5.442 -6.938 1.00 0.00 C ATOM 721 CG LYS A 52 -0.011 6.227 -8.201 1.00 0.00 C ATOM 722 CD LYS A 52 0.198 7.720 -8.035 1.00 0.00 C ATOM 723 CE LYS A 52 1.670 8.074 -7.978 1.00 0.00 C ATOM 724 NZ LYS A 52 1.887 9.543 -8.043 1.00 0.00 N ATOM 0 H LYS A 52 -2.150 4.784 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.114 3.581 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.025 6.026 -6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.392 5.289 -6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.613 5.866 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.047 6.039 -8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.272 8.248 -8.865 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.294 8.058 -7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.103 7.683 -7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.192 7.592 -8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.906 9.746 -8.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.497 9.913 -8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.410 10.000 -7.240 1.00 0.00 H new ATOM 738 N TRP A 53 0.596 2.090 -6.001 1.00 0.00 N ATOM 739 CA TRP A 53 0.934 1.149 -4.949 1.00 0.00 C ATOM 740 C TRP A 53 2.345 0.582 -5.035 1.00 0.00 C ATOM 741 O TRP A 53 3.086 0.825 -5.986 1.00 0.00 O ATOM 742 CB TRP A 53 -0.066 0.012 -5.027 1.00 0.00 C ATOM 743 CG TRP A 53 0.008 -0.765 -6.293 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.312 -0.375 -7.560 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.473 -2.081 -6.383 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.096 -1.415 -8.431 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.403 -2.476 -7.724 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.943 -2.953 -5.427 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.791 -3.745 -8.134 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.338 -4.216 -5.824 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.263 -4.601 -7.171 1.00 0.00 C ATOM 0 H TRP A 53 0.824 1.777 -6.945 1.00 0.00 H new ATOM 0 HA TRP A 53 0.895 1.688 -4.002 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.099 -0.663 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.072 0.417 -4.918 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.679 0.602 -7.836 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.277 -1.399 -9.435 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.002 -2.657 -4.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.724 -4.046 -9.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.709 -4.915 -5.089 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.584 -5.592 -7.456 1.00 0.00 H new ATOM 762 N GLY A 54 2.667 -0.202 -4.013 1.00 0.00 N ATOM 763 CA GLY A 54 3.946 -0.869 -3.895 1.00 0.00 C ATOM 764 C GLY A 54 3.855 -1.961 -2.852 1.00 0.00 C ATOM 765 O GLY A 54 3.171 -1.785 -1.853 1.00 0.00 O ATOM 0 H GLY A 54 2.034 -0.391 -3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.236 -1.294 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.718 -0.151 -3.618 1.00 0.00 H new ATOM 769 N PHE A 55 4.516 -3.092 -3.072 1.00 0.00 N ATOM 770 CA PHE A 55 4.473 -4.194 -2.123 1.00 0.00 C ATOM 771 C PHE A 55 5.007 -3.774 -0.757 1.00 0.00 C ATOM 772 O PHE A 55 5.736 -2.790 -0.643 1.00 0.00 O ATOM 773 CB PHE A 55 5.253 -5.393 -2.653 1.00 0.00 C ATOM 774 CG PHE A 55 4.532 -6.165 -3.729 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.156 -6.288 -3.696 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.230 -6.798 -4.750 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.480 -7.021 -4.655 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.556 -7.526 -5.718 1.00 0.00 C ATOM 779 CZ PHE A 55 3.180 -7.638 -5.669 1.00 0.00 C ATOM 0 H PHE A 55 5.087 -3.268 -3.899 1.00 0.00 H new ATOM 0 HA PHE A 55 3.429 -4.483 -2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.209 -5.047 -3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.474 -6.065 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.599 -5.804 -2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.307 -6.722 -4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.405 -7.110 -4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.108 -8.007 -6.512 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.655 -8.207 -6.422 1.00 0.00 H new ATOM 789 N CYS A 56 4.621 -4.516 0.274 1.00 0.00 N ATOM 790 CA CYS A 56 5.042 -4.214 1.639 1.00 0.00 C ATOM 791 C CYS A 56 6.554 -4.362 1.785 1.00 0.00 C ATOM 792 O CYS A 56 7.109 -5.416 1.480 1.00 0.00 O ATOM 793 CB CYS A 56 4.324 -5.131 2.628 1.00 0.00 C ATOM 794 SG CYS A 56 4.274 -4.492 4.333 1.00 0.00 S ATOM 0 H CYS A 56 4.016 -5.333 0.192 1.00 0.00 H new ATOM 0 HA CYS A 56 4.776 -3.180 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.303 -5.293 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.817 -6.103 2.630 1.00 0.00 H new