USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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 Single : A 5 THR OG1 : rot -87:sc= 0.359 USER MOD Single : A 9 ASN : amide:sc= -0.539 X(o=-0.54,f=-0.34) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0809 (180deg=-0.421) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 172:sc= 0.178 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -146:sc= -0.0889 (180deg=-0.482) USER MOD Single : A 39 MET CE :methyl -159:sc= -0.154 (180deg=-0.705) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.649 K(o=-0.65,f=-8.5!) USER MOD Single : A 47 TYR OH : rot 36:sc= 1.75 USER MOD Single : A 52 LYS NZ :NH3+ -129:sc= 0.225! (180deg=-0.312) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.438 1.460 -1.225 1.00 0.00 N ATOM 65 CA THR A 5 8.658 0.287 -1.585 1.00 0.00 C ATOM 66 C THR A 5 9.410 -0.675 -2.503 1.00 0.00 C ATOM 67 O THR A 5 10.537 -0.424 -2.943 1.00 0.00 O ATOM 68 CB THR A 5 7.367 0.721 -2.278 1.00 0.00 C ATOM 69 OG1 THR A 5 7.633 1.684 -3.281 1.00 0.00 O ATOM 70 CG2 THR A 5 6.346 1.317 -1.347 1.00 0.00 C ATOM 0 HA THR A 5 8.446 -0.244 -0.657 1.00 0.00 H new ATOM 0 HB THR A 5 6.957 -0.197 -2.699 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.638 2.579 -2.882 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.459 1.600 -1.913 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.074 0.584 -0.588 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.765 2.200 -0.864 1.00 0.00 H new ATOM 78 N VAL A 6 8.725 -1.763 -2.799 1.00 0.00 N ATOM 79 CA VAL A 6 9.172 -2.816 -3.658 1.00 0.00 C ATOM 80 C VAL A 6 7.931 -3.242 -4.404 1.00 0.00 C ATOM 81 O VAL A 6 6.858 -2.912 -3.956 1.00 0.00 O ATOM 82 CB VAL A 6 9.769 -3.973 -2.823 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.221 -3.963 -1.403 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.508 -5.329 -3.435 1.00 0.00 C ATOM 0 H VAL A 6 7.793 -1.935 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 6 9.963 -2.505 -4.341 1.00 0.00 H new ATOM 0 HB VAL A 6 10.846 -3.805 -2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.658 -4.787 -0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.475 -3.019 -0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.137 -4.076 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.949 -6.103 -2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.433 -5.493 -3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.953 -5.371 -4.429 1.00 0.00 H new ATOM 94 N GLY A 7 8.026 -3.933 -5.517 1.00 0.00 N ATOM 95 CA GLY A 7 6.794 -4.304 -6.197 1.00 0.00 C ATOM 96 C GLY A 7 6.063 -3.080 -6.711 1.00 0.00 C ATOM 97 O GLY A 7 6.687 -2.057 -7.004 1.00 0.00 O ATOM 0 H GLY A 7 8.893 -4.240 -5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.021 -4.971 -7.028 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.149 -4.855 -5.513 1.00 0.00 H new ATOM 101 N GLY A 8 4.740 -3.169 -6.773 1.00 0.00 N ATOM 102 CA GLY A 8 3.921 -2.044 -7.205 1.00 0.00 C ATOM 103 C GLY A 8 4.355 -1.406 -8.513 1.00 0.00 C ATOM 104 O GLY A 8 4.947 -2.057 -9.377 1.00 0.00 O ATOM 0 H GLY A 8 4.212 -4.007 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.889 -2.381 -7.306 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.933 -1.283 -6.424 1.00 0.00 H new ATOM 108 N ASN A 9 4.055 -0.120 -8.649 1.00 0.00 N ATOM 109 CA ASN A 9 4.404 0.634 -9.842 1.00 0.00 C ATOM 110 C ASN A 9 5.204 1.867 -9.449 1.00 0.00 C ATOM 111 O ASN A 9 6.035 2.349 -10.222 1.00 0.00 O ATOM 112 CB ASN A 9 3.136 1.033 -10.608 1.00 0.00 C ATOM 113 CG ASN A 9 2.413 2.216 -10.010 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.757 3.371 -10.255 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.431 1.923 -9.193 1.00 0.00 N ATOM 0 H ASN A 9 3.566 0.425 -7.939 1.00 0.00 H new ATOM 0 HA ASN A 9 5.014 0.011 -10.496 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.403 1.265 -11.639 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.457 0.181 -10.638 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.914 2.670 -8.728 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.183 0.948 -9.022 1.00 0.00 H new ATOM 147 N ALA A 13 8.869 4.850 -3.782 1.00 0.00 N ATOM 148 CA ALA A 13 8.092 5.862 -3.080 1.00 0.00 C ATOM 149 C ALA A 13 7.666 5.341 -1.714 1.00 0.00 C ATOM 150 O ALA A 13 7.530 4.139 -1.527 1.00 0.00 O ATOM 151 CB ALA A 13 6.879 6.265 -3.905 1.00 0.00 C ATOM 0 HA ALA A 13 8.714 6.745 -2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.308 7.022 -3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.208 6.671 -4.862 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.250 5.392 -4.078 1.00 0.00 H new ATOM 157 N PRO A 14 7.454 6.231 -0.734 1.00 0.00 N ATOM 158 CA PRO A 14 7.045 5.822 0.610 1.00 0.00 C ATOM 159 C PRO A 14 5.548 5.529 0.701 1.00 0.00 C ATOM 160 O PRO A 14 4.737 6.161 0.016 1.00 0.00 O ATOM 161 CB PRO A 14 7.406 7.036 1.463 1.00 0.00 C ATOM 162 CG PRO A 14 7.302 8.206 0.540 1.00 0.00 C ATOM 163 CD PRO A 14 7.602 7.696 -0.849 1.00 0.00 C ATOM 0 HA PRO A 14 7.530 4.898 0.924 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.726 7.140 2.309 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.412 6.945 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.305 8.645 0.583 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.007 8.987 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.911 8.110 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.608 7.971 -1.166 1.00 0.00 H new ATOM 171 N CYS A 15 5.183 4.576 1.555 1.00 0.00 N ATOM 172 CA CYS A 15 3.780 4.220 1.732 1.00 0.00 C ATOM 173 C CYS A 15 3.111 5.268 2.615 1.00 0.00 C ATOM 174 O CYS A 15 3.474 5.418 3.781 1.00 0.00 O ATOM 175 CB CYS A 15 3.631 2.846 2.397 1.00 0.00 C ATOM 176 SG CYS A 15 4.869 1.607 1.891 1.00 0.00 S ATOM 0 H CYS A 15 5.834 4.041 2.130 1.00 0.00 H new ATOM 0 HA CYS A 15 3.310 4.181 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.688 2.974 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.637 2.457 2.174 1.00 0.00 H new ATOM 181 N VAL A 16 2.152 5.998 2.072 1.00 0.00 N ATOM 182 CA VAL A 16 1.468 7.026 2.843 1.00 0.00 C ATOM 183 C VAL A 16 0.405 6.405 3.741 1.00 0.00 C ATOM 184 O VAL A 16 -0.623 5.926 3.265 1.00 0.00 O ATOM 185 CB VAL A 16 0.822 8.085 1.929 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.155 9.177 2.750 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.858 8.693 0.997 1.00 0.00 C ATOM 0 H VAL A 16 1.830 5.901 1.109 1.00 0.00 H new ATOM 0 HA VAL A 16 2.218 7.520 3.461 1.00 0.00 H new ATOM 0 HB VAL A 16 0.059 7.588 1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.293 9.912 2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.620 8.738 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.899 9.665 3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.382 9.438 0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.643 9.167 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.293 7.910 0.376 1.00 0.00 H new ATOM 197 N PHE A 17 0.665 6.404 5.039 1.00 0.00 N ATOM 198 CA PHE A 17 -0.258 5.837 6.002 1.00 0.00 C ATOM 199 C PHE A 17 -0.909 6.930 6.843 1.00 0.00 C ATOM 200 O PHE A 17 -0.247 7.879 7.268 1.00 0.00 O ATOM 201 CB PHE A 17 0.468 4.853 6.915 1.00 0.00 C ATOM 202 CG PHE A 17 0.892 3.576 6.251 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.425 3.230 4.998 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.759 2.721 6.895 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.822 2.051 4.402 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.162 1.540 6.310 1.00 0.00 C ATOM 207 CZ PHE A 17 1.696 1.199 5.056 1.00 0.00 C ATOM 0 H PHE A 17 1.514 6.793 5.449 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.037 5.311 5.451 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.351 5.343 7.326 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.182 4.611 7.756 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.257 3.888 4.480 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.129 2.981 7.876 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.450 1.792 3.422 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.841 0.882 6.832 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.010 0.277 4.590 1.00 0.00 H new ATOM 217 N PRO A 18 -2.219 6.808 7.101 1.00 0.00 N ATOM 218 CA PRO A 18 -3.021 5.695 6.609 1.00 0.00 C ATOM 219 C PRO A 18 -3.551 5.924 5.199 1.00 0.00 C ATOM 220 O PRO A 18 -4.028 7.014 4.873 1.00 0.00 O ATOM 221 CB PRO A 18 -4.178 5.639 7.604 1.00 0.00 C ATOM 222 CG PRO A 18 -4.324 7.028 8.141 1.00 0.00 C ATOM 223 CD PRO A 18 -3.019 7.753 7.895 1.00 0.00 C ATOM 0 HA PRO A 18 -2.439 4.776 6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.096 5.310 7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.970 4.930 8.405 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.148 7.544 7.648 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.554 7.005 9.206 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.179 8.688 7.357 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.522 8.005 8.832 1.00 0.00 H new ATOM 231 N PHE A 19 -3.510 4.883 4.381 1.00 0.00 N ATOM 232 CA PHE A 19 -4.028 4.985 3.025 1.00 0.00 C ATOM 233 C PHE A 19 -5.351 4.251 2.961 1.00 0.00 C ATOM 234 O PHE A 19 -5.481 3.152 3.472 1.00 0.00 O ATOM 235 CB PHE A 19 -3.035 4.454 1.975 1.00 0.00 C ATOM 236 CG PHE A 19 -2.868 2.957 1.937 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.689 2.170 1.145 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.874 2.341 2.673 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.518 0.801 1.091 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.703 0.971 2.627 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.525 0.201 1.834 1.00 0.00 C ATOM 0 H PHE A 19 -3.129 3.970 4.628 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.177 6.037 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.360 4.791 0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.061 4.906 2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.472 2.633 0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.222 2.939 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.163 0.200 0.466 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.925 0.504 3.213 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.391 -0.870 1.795 1.00 0.00 H new ATOM 251 N THR A 20 -6.346 4.869 2.384 1.00 0.00 N ATOM 252 CA THR A 20 -7.652 4.257 2.330 1.00 0.00 C ATOM 253 C THR A 20 -7.875 3.483 1.044 1.00 0.00 C ATOM 254 O THR A 20 -7.692 4.004 -0.061 1.00 0.00 O ATOM 255 CB THR A 20 -8.717 5.336 2.499 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.528 6.027 3.723 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.131 4.805 2.496 1.00 0.00 C ATOM 0 H THR A 20 -6.282 5.788 1.947 1.00 0.00 H new ATOM 0 HA THR A 20 -7.722 3.535 3.143 1.00 0.00 H new ATOM 0 HB THR A 20 -8.597 5.993 1.637 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.217 6.718 3.818 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.830 5.632 2.621 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.329 4.302 1.549 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.256 4.098 3.316 1.00 0.00 H new ATOM 265 N PHE A 21 -8.296 2.241 1.215 1.00 0.00 N ATOM 266 CA PHE A 21 -8.599 1.366 0.109 1.00 0.00 C ATOM 267 C PHE A 21 -9.965 0.751 0.363 1.00 0.00 C ATOM 268 O PHE A 21 -10.274 0.401 1.496 1.00 0.00 O ATOM 269 CB PHE A 21 -7.547 0.272 -0.023 1.00 0.00 C ATOM 270 CG PHE A 21 -7.482 -0.361 -1.381 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.061 0.230 -2.498 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.833 -1.563 -1.537 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.979 -0.380 -3.735 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.757 -2.182 -2.762 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.328 -1.589 -3.868 1.00 0.00 C ATOM 0 H PHE A 21 -8.436 1.815 2.131 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.601 1.933 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.570 0.693 0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.750 -0.502 0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.579 1.173 -2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.373 -2.031 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.425 0.090 -4.599 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.251 -3.131 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.266 -2.069 -4.834 1.00 0.00 H new ATOM 285 N LEU A 22 -10.740 0.582 -0.701 1.00 0.00 N ATOM 286 CA LEU A 22 -12.053 -0.018 -0.676 1.00 0.00 C ATOM 287 C LEU A 22 -12.879 0.367 0.561 1.00 0.00 C ATOM 288 O LEU A 22 -13.613 -0.453 1.124 1.00 0.00 O ATOM 289 CB LEU A 22 -11.836 -1.501 -0.787 1.00 0.00 C ATOM 290 CG LEU A 22 -11.114 -1.973 -2.059 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.083 -0.917 -3.152 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.749 -2.493 -1.697 1.00 0.00 C ATOM 0 H LEU A 22 -10.454 0.872 -1.636 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.653 0.355 -1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.262 -1.832 0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.805 -1.997 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.685 -2.792 -2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.560 -1.311 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.103 -0.651 -3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.564 -0.031 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.236 -2.828 -2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.171 -1.699 -1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.850 -3.329 -1.005 1.00 0.00 H new ATOM 304 N GLY A 23 -12.772 1.633 0.958 1.00 0.00 N ATOM 305 CA GLY A 23 -13.525 2.138 2.093 1.00 0.00 C ATOM 306 C GLY A 23 -12.851 1.951 3.440 1.00 0.00 C ATOM 307 O GLY A 23 -13.373 2.418 4.453 1.00 0.00 O ATOM 0 H GLY A 23 -12.171 2.324 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.714 3.201 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.495 1.642 2.116 1.00 0.00 H new ATOM 311 N ASN A 24 -11.722 1.261 3.490 1.00 0.00 N ATOM 312 CA ASN A 24 -11.055 1.031 4.753 1.00 0.00 C ATOM 313 C ASN A 24 -9.748 1.803 4.842 1.00 0.00 C ATOM 314 O ASN A 24 -8.968 1.823 3.894 1.00 0.00 O ATOM 315 CB ASN A 24 -10.773 -0.455 4.908 1.00 0.00 C ATOM 316 CG ASN A 24 -11.993 -1.311 4.657 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.016 -1.175 5.334 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.901 -2.183 3.666 1.00 0.00 N ATOM 0 H ASN A 24 -11.256 0.856 2.678 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.710 1.379 5.552 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.983 -0.745 4.215 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.401 -0.647 5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.697 -2.778 3.435 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.034 -2.260 3.134 1.00 0.00 H new ATOM 325 N LYS A 25 -9.499 2.422 5.986 1.00 0.00 N ATOM 326 CA LYS A 25 -8.286 3.162 6.199 1.00 0.00 C ATOM 327 C LYS A 25 -7.180 2.195 6.587 1.00 0.00 C ATOM 328 O LYS A 25 -7.305 1.469 7.574 1.00 0.00 O ATOM 329 CB LYS A 25 -8.546 4.184 7.289 1.00 0.00 C ATOM 330 CG LYS A 25 -9.708 5.101 6.956 1.00 0.00 C ATOM 331 CD LYS A 25 -10.119 5.948 8.145 1.00 0.00 C ATOM 332 CE LYS A 25 -11.311 6.832 7.805 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.484 6.042 7.343 1.00 0.00 N ATOM 0 H LYS A 25 -10.135 2.420 6.783 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.971 3.684 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.751 3.667 8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.648 4.782 7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.431 5.751 6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.558 4.504 6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.370 5.302 8.986 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.280 6.569 8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.591 7.415 8.683 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.025 7.542 7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.335 6.639 7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.319 5.712 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.619 5.222 7.969 1.00 0.00 H new ATOM 347 N TYR A 26 -6.119 2.149 5.793 1.00 0.00 N ATOM 348 CA TYR A 26 -5.029 1.226 6.041 1.00 0.00 C ATOM 349 C TYR A 26 -3.841 1.929 6.658 1.00 0.00 C ATOM 350 O TYR A 26 -3.159 2.725 6.016 1.00 0.00 O ATOM 351 CB TYR A 26 -4.620 0.536 4.745 1.00 0.00 C ATOM 352 CG TYR A 26 -5.722 -0.294 4.131 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.856 -0.631 4.854 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.626 -0.747 2.828 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.854 -1.390 4.293 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.619 -1.511 2.263 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.732 -1.829 2.998 1.00 0.00 C ATOM 358 OH TYR A 26 -8.725 -2.595 2.439 1.00 0.00 O ATOM 0 H TYR A 26 -5.993 2.742 4.972 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.378 0.476 6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.301 1.290 4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.759 -0.104 4.939 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.956 -0.291 5.874 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.754 -0.496 2.243 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.732 -1.641 4.869 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.523 -1.859 1.245 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.484 -2.821 1.517 1.00 0.00 H new ATOM 368 N GLU A 27 -3.613 1.619 7.908 1.00 0.00 N ATOM 369 CA GLU A 27 -2.522 2.199 8.664 1.00 0.00 C ATOM 370 C GLU A 27 -1.269 1.343 8.563 1.00 0.00 C ATOM 371 O GLU A 27 -0.205 1.712 9.059 1.00 0.00 O ATOM 372 CB GLU A 27 -2.957 2.361 10.107 1.00 0.00 C ATOM 373 CG GLU A 27 -4.143 3.296 10.271 1.00 0.00 C ATOM 374 CD GLU A 27 -4.538 3.507 11.711 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.900 2.907 12.596 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.482 4.278 11.958 1.00 0.00 O ATOM 0 H GLU A 27 -4.179 0.955 8.437 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.275 3.176 8.249 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.214 1.383 10.515 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.119 2.740 10.692 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.903 4.260 9.822 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.994 2.892 9.723 1.00 0.00 H new ATOM 383 N SER A 28 -1.410 0.203 7.912 1.00 0.00 N ATOM 384 CA SER A 28 -0.328 -0.725 7.707 1.00 0.00 C ATOM 385 C SER A 28 -0.448 -1.300 6.305 1.00 0.00 C ATOM 386 O SER A 28 -1.278 -0.837 5.521 1.00 0.00 O ATOM 387 CB SER A 28 -0.409 -1.828 8.750 1.00 0.00 C ATOM 388 OG SER A 28 -1.735 -2.322 8.872 1.00 0.00 O ATOM 0 H SER A 28 -2.295 -0.103 7.507 1.00 0.00 H new ATOM 0 HA SER A 28 0.635 -0.224 7.809 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.262 -2.642 8.475 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.070 -1.447 9.713 1.00 0.00 H new ATOM 0 HG SER A 28 -1.759 -3.031 9.548 1.00 0.00 H new ATOM 394 N CYS A 29 0.353 -2.307 5.976 1.00 0.00 N ATOM 395 CA CYS A 29 0.261 -2.906 4.660 1.00 0.00 C ATOM 396 C CYS A 29 -1.042 -3.675 4.531 1.00 0.00 C ATOM 397 O CYS A 29 -1.729 -3.941 5.516 1.00 0.00 O ATOM 398 CB CYS A 29 1.445 -3.829 4.378 1.00 0.00 C ATOM 399 SG CYS A 29 3.062 -2.975 4.304 1.00 0.00 S ATOM 0 H CYS A 29 1.057 -2.715 6.591 1.00 0.00 H new ATOM 0 HA CYS A 29 0.283 -2.102 3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.487 -4.595 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.274 -4.342 3.431 1.00 0.00 H new ATOM 404 N THR A 30 -1.372 -4.021 3.310 1.00 0.00 N ATOM 405 CA THR A 30 -2.595 -4.751 3.024 1.00 0.00 C ATOM 406 C THR A 30 -2.367 -5.692 1.851 1.00 0.00 C ATOM 407 O THR A 30 -1.315 -5.664 1.219 1.00 0.00 O ATOM 408 CB THR A 30 -3.726 -3.770 2.671 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.956 -4.454 2.543 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.473 -3.031 1.372 1.00 0.00 C ATOM 0 H THR A 30 -0.808 -3.809 2.487 1.00 0.00 H new ATOM 0 HA THR A 30 -2.877 -5.324 3.907 1.00 0.00 H new ATOM 0 HB THR A 30 -3.762 -3.049 3.488 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.682 -3.804 2.440 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.302 -2.353 1.172 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.548 -2.460 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.386 -3.749 0.556 1.00 0.00 H new ATOM 418 N SER A 31 -3.372 -6.480 1.541 1.00 0.00 N ATOM 419 CA SER A 31 -3.321 -7.387 0.416 1.00 0.00 C ATOM 420 C SER A 31 -4.595 -7.198 -0.395 1.00 0.00 C ATOM 421 O SER A 31 -5.020 -8.065 -1.159 1.00 0.00 O ATOM 422 CB SER A 31 -3.151 -8.828 0.904 1.00 0.00 C ATOM 423 OG SER A 31 -4.050 -9.123 1.963 1.00 0.00 O ATOM 0 H SER A 31 -4.248 -6.510 2.062 1.00 0.00 H new ATOM 0 HA SER A 31 -2.462 -7.173 -0.220 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.321 -9.517 0.077 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.126 -8.982 1.241 1.00 0.00 H new ATOM 0 HG SER A 31 -3.920 -10.050 2.253 1.00 0.00 H new ATOM 429 N ALA A 32 -5.200 -6.027 -0.187 1.00 0.00 N ATOM 430 CA ALA A 32 -6.440 -5.634 -0.843 1.00 0.00 C ATOM 431 C ALA A 32 -6.263 -5.443 -2.334 1.00 0.00 C ATOM 432 O ALA A 32 -5.242 -4.932 -2.789 1.00 0.00 O ATOM 433 CB ALA A 32 -6.968 -4.338 -0.226 1.00 0.00 C ATOM 0 H ALA A 32 -4.835 -5.319 0.450 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.155 -6.442 -0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.895 -4.050 -0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.157 -4.491 0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.229 -3.547 -0.353 1.00 0.00 H new ATOM 439 N GLY A 33 -7.285 -5.835 -3.085 1.00 0.00 N ATOM 440 CA GLY A 33 -7.262 -5.684 -4.526 1.00 0.00 C ATOM 441 C GLY A 33 -6.307 -6.629 -5.220 1.00 0.00 C ATOM 442 O GLY A 33 -6.155 -6.568 -6.439 1.00 0.00 O ATOM 0 H GLY A 33 -8.137 -6.259 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.267 -5.846 -4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.987 -4.658 -4.771 1.00 0.00 H new ATOM 446 N ARG A 34 -5.650 -7.499 -4.461 1.00 0.00 N ATOM 447 CA ARG A 34 -4.711 -8.427 -5.056 1.00 0.00 C ATOM 448 C ARG A 34 -5.286 -9.831 -5.123 1.00 0.00 C ATOM 449 O ARG A 34 -5.638 -10.428 -4.104 1.00 0.00 O ATOM 450 CB ARG A 34 -3.401 -8.442 -4.280 1.00 0.00 C ATOM 451 CG ARG A 34 -2.817 -7.064 -4.045 1.00 0.00 C ATOM 452 CD ARG A 34 -1.303 -7.107 -4.061 1.00 0.00 C ATOM 453 NE ARG A 34 -0.789 -7.702 -5.295 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.806 -7.094 -6.483 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.343 -5.889 -6.608 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.295 -7.702 -7.549 1.00 0.00 N ATOM 0 H ARG A 34 -5.751 -7.577 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.517 -8.086 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.565 -8.927 -3.317 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.675 -9.047 -4.822 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.173 -6.378 -4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.163 -6.677 -3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.910 -6.096 -3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.947 -7.680 -3.205 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.393 -8.641 -5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.745 -5.423 -5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.354 -5.427 -7.518 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.110 -8.634 -7.459 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.308 -7.237 -8.457 1.00 0.00 H new ATOM 500 N LYS A 38 0.591 -11.138 -2.586 1.00 0.00 N ATOM 501 CA LYS A 38 1.649 -10.266 -2.079 1.00 0.00 C ATOM 502 C LYS A 38 1.046 -9.064 -1.368 1.00 0.00 C ATOM 503 O LYS A 38 0.146 -8.411 -1.896 1.00 0.00 O ATOM 504 CB LYS A 38 2.524 -9.768 -3.228 1.00 0.00 C ATOM 505 CG LYS A 38 2.665 -10.743 -4.379 1.00 0.00 C ATOM 506 CD LYS A 38 3.391 -12.020 -3.984 1.00 0.00 C ATOM 507 CE LYS A 38 3.464 -12.994 -5.150 1.00 0.00 C ATOM 508 NZ LYS A 38 2.119 -13.266 -5.727 1.00 0.00 N ATOM 0 HA LYS A 38 2.255 -10.842 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.107 -8.835 -3.608 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.516 -9.539 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.675 -10.996 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.205 -10.261 -5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.398 -11.779 -3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.876 -12.490 -3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.116 -12.587 -5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.912 -13.930 -4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.077 -14.250 -6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.392 -13.115 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.947 -12.623 -6.526 1.00 0.00 H new ATOM 522 N MET A 39 1.532 -8.757 -0.182 1.00 0.00 N ATOM 523 CA MET A 39 1.017 -7.621 0.541 1.00 0.00 C ATOM 524 C MET A 39 1.747 -6.361 0.090 1.00 0.00 C ATOM 525 O MET A 39 2.933 -6.397 -0.235 1.00 0.00 O ATOM 526 CB MET A 39 1.156 -7.833 2.046 1.00 0.00 C ATOM 527 CG MET A 39 0.536 -9.131 2.541 1.00 0.00 C ATOM 528 SD MET A 39 0.812 -9.408 4.300 1.00 0.00 S ATOM 529 CE MET A 39 2.596 -9.570 4.344 1.00 0.00 C ATOM 0 H MET A 39 2.273 -9.273 0.293 1.00 0.00 H new ATOM 0 HA MET A 39 -0.045 -7.506 0.325 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.214 -7.822 2.309 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.690 -6.996 2.566 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.536 -9.115 2.344 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.952 -9.966 1.976 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.891 -10.099 5.250 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.932 -10.129 3.471 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.052 -8.580 4.338 1.00 0.00 H new ATOM 539 N TRP A 40 1.021 -5.259 0.033 1.00 0.00 N ATOM 540 CA TRP A 40 1.576 -3.995 -0.425 1.00 0.00 C ATOM 541 C TRP A 40 1.158 -2.823 0.470 1.00 0.00 C ATOM 542 O TRP A 40 0.600 -3.009 1.547 1.00 0.00 O ATOM 543 CB TRP A 40 1.092 -3.725 -1.852 1.00 0.00 C ATOM 544 CG TRP A 40 -0.407 -3.709 -1.949 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.267 -4.768 -1.839 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.232 -2.554 -2.114 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.563 -4.338 -1.950 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.565 -2.983 -2.117 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.964 -1.197 -2.271 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.626 -2.107 -2.260 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.024 -0.325 -2.415 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.339 -0.783 -2.403 1.00 0.00 C ATOM 0 H TRP A 40 0.038 -5.213 0.300 1.00 0.00 H new ATOM 0 HA TRP A 40 2.662 -4.076 -0.388 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.487 -2.768 -2.193 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.490 -4.490 -2.519 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.967 -5.794 -1.687 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.391 -4.933 -1.914 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.053 -0.834 -2.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.647 -2.460 -2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.830 0.730 -2.539 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.147 -0.075 -2.509 1.00 0.00 H new ATOM 563 N CYS A 41 1.429 -1.616 -0.018 1.00 0.00 N ATOM 564 CA CYS A 41 1.097 -0.368 0.668 1.00 0.00 C ATOM 565 C CYS A 41 0.917 0.724 -0.381 1.00 0.00 C ATOM 566 O CYS A 41 1.680 0.790 -1.346 1.00 0.00 O ATOM 567 CB CYS A 41 2.214 0.033 1.642 1.00 0.00 C ATOM 568 SG CYS A 41 3.847 0.190 0.841 1.00 0.00 S ATOM 0 H CYS A 41 1.893 -1.474 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 41 0.180 -0.504 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.954 0.982 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.277 -0.709 2.438 1.00 0.00 H new ATOM 573 N ALA A 42 -0.081 1.578 -0.216 1.00 0.00 N ATOM 574 CA ALA A 42 -0.293 2.637 -1.189 1.00 0.00 C ATOM 575 C ALA A 42 0.700 3.748 -0.959 1.00 0.00 C ATOM 576 O ALA A 42 1.094 4.019 0.173 1.00 0.00 O ATOM 577 CB ALA A 42 -1.704 3.188 -1.134 1.00 0.00 C ATOM 0 H ALA A 42 -0.741 1.561 0.561 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.147 2.208 -2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.816 3.976 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.415 2.389 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.897 3.596 -0.142 1.00 0.00 H new ATOM 583 N THR A 43 1.106 4.384 -2.032 1.00 0.00 N ATOM 584 CA THR A 43 2.060 5.462 -1.944 1.00 0.00 C ATOM 585 C THR A 43 1.347 6.804 -2.037 1.00 0.00 C ATOM 586 O THR A 43 1.955 7.847 -2.278 1.00 0.00 O ATOM 587 CB THR A 43 3.113 5.276 -3.031 1.00 0.00 C ATOM 588 OG1 THR A 43 2.534 5.355 -4.323 1.00 0.00 O ATOM 589 CG2 THR A 43 3.787 3.926 -2.919 1.00 0.00 C ATOM 0 H THR A 43 0.789 4.172 -2.978 1.00 0.00 H new ATOM 0 HA THR A 43 2.567 5.448 -0.979 1.00 0.00 H new ATOM 0 HB THR A 43 3.843 6.074 -2.892 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.231 5.234 -5.002 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.532 3.825 -3.708 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.274 3.842 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.041 3.137 -3.021 1.00 0.00 H new ATOM 597 N THR A 44 0.044 6.750 -1.808 1.00 0.00 N ATOM 598 CA THR A 44 -0.808 7.923 -1.821 1.00 0.00 C ATOM 599 C THR A 44 -1.769 7.848 -0.637 1.00 0.00 C ATOM 600 O THR A 44 -2.081 6.752 -0.169 1.00 0.00 O ATOM 601 CB THR A 44 -1.573 8.005 -3.144 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.889 6.704 -3.625 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.812 8.729 -4.235 1.00 0.00 C ATOM 0 H THR A 44 -0.453 5.883 -1.607 1.00 0.00 H new ATOM 0 HA THR A 44 -0.201 8.824 -1.731 1.00 0.00 H new ATOM 0 HB THR A 44 -2.476 8.572 -2.919 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.379 6.778 -4.470 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.412 8.750 -5.145 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.601 9.750 -3.916 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.126 8.209 -4.431 1.00 0.00 H new ATOM 611 N ALA A 45 -2.225 9.002 -0.147 1.00 0.00 N ATOM 612 CA ALA A 45 -3.146 9.035 0.993 1.00 0.00 C ATOM 613 C ALA A 45 -4.437 8.292 0.679 1.00 0.00 C ATOM 614 O ALA A 45 -4.978 7.569 1.518 1.00 0.00 O ATOM 615 CB ALA A 45 -3.445 10.469 1.404 1.00 0.00 C ATOM 0 H ALA A 45 -1.975 9.919 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.659 8.530 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.130 10.469 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.518 10.967 1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.901 10.999 0.568 1.00 0.00 H new ATOM 621 N ASN A 46 -4.916 8.454 -0.540 1.00 0.00 N ATOM 622 CA ASN A 46 -6.122 7.779 -0.979 1.00 0.00 C ATOM 623 C ASN A 46 -5.791 6.942 -2.202 1.00 0.00 C ATOM 624 O ASN A 46 -5.535 7.477 -3.280 1.00 0.00 O ATOM 625 CB ASN A 46 -7.234 8.785 -1.282 1.00 0.00 C ATOM 626 CG ASN A 46 -8.543 8.111 -1.614 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.678 7.455 -2.641 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.516 8.261 -0.731 1.00 0.00 N ATOM 0 H ASN A 46 -4.486 9.050 -1.247 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.488 7.130 -0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.373 9.439 -0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.931 9.417 -2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.423 7.822 -0.892 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.360 8.816 0.111 1.00 0.00 H new ATOM 635 N TYR A 47 -5.762 5.632 -2.020 1.00 0.00 N ATOM 636 CA TYR A 47 -5.418 4.719 -3.104 1.00 0.00 C ATOM 637 C TYR A 47 -6.555 4.576 -4.107 1.00 0.00 C ATOM 638 O TYR A 47 -6.316 4.333 -5.280 1.00 0.00 O ATOM 639 CB TYR A 47 -5.051 3.338 -2.559 1.00 0.00 C ATOM 640 CG TYR A 47 -4.511 2.417 -3.626 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.250 2.619 -4.168 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.267 1.364 -4.110 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.765 1.795 -5.162 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.784 0.535 -5.101 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.538 0.756 -5.625 1.00 0.00 C ATOM 646 OH TYR A 47 -3.064 -0.064 -6.617 1.00 0.00 O ATOM 0 H TYR A 47 -5.972 5.174 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.557 5.149 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.307 3.449 -1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.932 2.885 -2.105 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.639 3.433 -3.806 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.253 1.188 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.782 1.965 -5.575 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.386 -0.285 -5.462 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.099 -0.193 -6.502 1.00 0.00 H new ATOM 656 N ASP A 48 -7.785 4.711 -3.635 1.00 0.00 N ATOM 657 CA ASP A 48 -8.961 4.581 -4.489 1.00 0.00 C ATOM 658 C ASP A 48 -8.910 5.526 -5.688 1.00 0.00 C ATOM 659 O ASP A 48 -9.364 5.180 -6.781 1.00 0.00 O ATOM 660 CB ASP A 48 -10.228 4.848 -3.681 1.00 0.00 C ATOM 661 CG ASP A 48 -10.521 3.752 -2.680 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.638 2.581 -3.092 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.652 4.062 -1.481 1.00 0.00 O ATOM 0 H ASP A 48 -7.998 4.912 -2.658 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.972 3.560 -4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.126 5.797 -3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.074 4.949 -4.361 1.00 0.00 H new ATOM 668 N ASP A 49 -8.387 6.721 -5.469 1.00 0.00 N ATOM 669 CA ASP A 49 -8.300 7.731 -6.521 1.00 0.00 C ATOM 670 C ASP A 49 -7.051 7.583 -7.403 1.00 0.00 C ATOM 671 O ASP A 49 -7.154 7.219 -8.576 1.00 0.00 O ATOM 672 CB ASP A 49 -8.330 9.135 -5.906 1.00 0.00 C ATOM 673 CG ASP A 49 -9.732 9.606 -5.588 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.434 8.934 -4.812 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.139 10.650 -6.127 1.00 0.00 O ATOM 0 H ASP A 49 -8.013 7.020 -4.568 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.165 7.580 -7.166 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.734 9.140 -4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.863 9.839 -6.595 1.00 0.00 H new ATOM 680 N ASP A 50 -5.886 7.919 -6.845 1.00 0.00 N ATOM 681 CA ASP A 50 -4.613 7.879 -7.589 1.00 0.00 C ATOM 682 C ASP A 50 -4.109 6.476 -7.908 1.00 0.00 C ATOM 683 O ASP A 50 -3.286 6.321 -8.811 1.00 0.00 O ATOM 684 CB ASP A 50 -3.523 8.633 -6.828 1.00 0.00 C ATOM 685 CG ASP A 50 -3.447 10.088 -7.223 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.103 10.359 -8.389 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.723 10.959 -6.379 1.00 0.00 O ATOM 0 H ASP A 50 -5.792 8.224 -5.876 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.830 8.360 -8.543 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.714 8.559 -5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.560 8.158 -7.013 1.00 0.00 H new ATOM 692 N ARG A 51 -4.601 5.474 -7.180 1.00 0.00 N ATOM 693 CA ARG A 51 -4.214 4.080 -7.373 1.00 0.00 C ATOM 694 C ARG A 51 -2.723 3.885 -7.625 1.00 0.00 C ATOM 695 O ARG A 51 -2.319 3.231 -8.588 1.00 0.00 O ATOM 696 CB ARG A 51 -5.053 3.475 -8.475 1.00 0.00 C ATOM 697 CG ARG A 51 -6.521 3.628 -8.169 1.00 0.00 C ATOM 698 CD ARG A 51 -7.324 2.450 -8.647 1.00 0.00 C ATOM 699 NE ARG A 51 -7.440 2.412 -10.100 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.141 1.500 -10.770 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.800 0.546 -10.122 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.182 1.550 -12.093 1.00 0.00 N ATOM 0 H ARG A 51 -5.284 5.610 -6.435 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.408 3.556 -6.437 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.821 3.959 -9.424 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.808 2.419 -8.588 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.656 3.746 -7.094 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.896 4.537 -8.639 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.857 1.529 -8.298 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.320 2.489 -8.206 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.953 3.130 -10.637 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.771 0.508 -9.103 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.335 -0.149 -10.643 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.679 2.284 -12.591 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.717 0.855 -12.613 1.00 0.00 H new ATOM 716 N LYS A 52 -1.916 4.418 -6.719 1.00 0.00 N ATOM 717 CA LYS A 52 -0.473 4.270 -6.796 1.00 0.00 C ATOM 718 C LYS A 52 -0.024 3.410 -5.634 1.00 0.00 C ATOM 719 O LYS A 52 -0.291 3.727 -4.472 1.00 0.00 O ATOM 720 CB LYS A 52 0.216 5.632 -6.793 1.00 0.00 C ATOM 721 CG LYS A 52 -0.092 6.451 -8.038 1.00 0.00 C ATOM 722 CD LYS A 52 0.328 7.904 -7.889 1.00 0.00 C ATOM 723 CE LYS A 52 0.003 8.700 -9.146 1.00 0.00 C ATOM 724 NZ LYS A 52 -1.426 8.548 -9.561 1.00 0.00 N ATOM 0 H LYS A 52 -2.240 4.960 -5.918 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.194 3.785 -7.732 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.096 6.190 -5.910 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.294 5.489 -6.715 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.420 6.013 -8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.161 6.403 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.181 8.347 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.398 7.958 -7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.218 9.754 -8.971 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.652 8.373 -9.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.470 8.286 -10.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.876 7.804 -8.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.927 9.447 -9.415 1.00 0.00 H new ATOM 738 N TRP A 53 0.561 2.271 -5.954 1.00 0.00 N ATOM 739 CA TRP A 53 0.930 1.312 -4.930 1.00 0.00 C ATOM 740 C TRP A 53 2.345 0.752 -5.055 1.00 0.00 C ATOM 741 O TRP A 53 3.039 0.935 -6.057 1.00 0.00 O ATOM 742 CB TRP A 53 -0.054 0.162 -5.006 1.00 0.00 C ATOM 743 CG TRP A 53 0.054 -0.617 -6.269 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.255 -0.235 -7.540 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.545 -1.924 -6.349 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.020 -1.263 -8.410 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.511 -2.321 -7.693 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.007 -2.789 -5.388 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.937 -3.578 -8.099 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.432 -4.042 -5.778 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.394 -4.427 -7.127 1.00 0.00 C ATOM 0 H TRP A 53 0.789 1.989 -6.907 1.00 0.00 H new ATOM 0 HA TRP A 53 0.904 1.840 -3.977 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.110 -0.505 -4.160 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.067 0.552 -4.912 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.655 0.728 -7.821 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.118 -1.241 -9.420 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.037 -2.495 -4.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.909 -3.874 -9.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.799 -4.736 -5.036 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.733 -5.414 -7.404 1.00 0.00 H new ATOM 762 N GLY A 54 2.712 0.026 -4.008 1.00 0.00 N ATOM 763 CA GLY A 54 3.993 -0.642 -3.906 1.00 0.00 C ATOM 764 C GLY A 54 3.911 -1.722 -2.852 1.00 0.00 C ATOM 765 O GLY A 54 3.265 -1.526 -1.835 1.00 0.00 O ATOM 0 H GLY A 54 2.114 -0.115 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.267 -1.076 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.771 0.076 -3.647 1.00 0.00 H new ATOM 769 N PHE A 55 4.553 -2.856 -3.080 1.00 0.00 N ATOM 770 CA PHE A 55 4.547 -3.962 -2.129 1.00 0.00 C ATOM 771 C PHE A 55 5.054 -3.515 -0.759 1.00 0.00 C ATOM 772 O PHE A 55 5.745 -2.503 -0.638 1.00 0.00 O ATOM 773 CB PHE A 55 5.422 -5.092 -2.659 1.00 0.00 C ATOM 774 CG PHE A 55 4.772 -5.944 -3.716 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.405 -5.887 -3.937 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.529 -6.832 -4.460 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.812 -6.698 -4.889 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.940 -7.647 -5.404 1.00 0.00 C ATOM 779 CZ PHE A 55 3.581 -7.579 -5.619 1.00 0.00 C ATOM 0 H PHE A 55 5.092 -3.038 -3.926 1.00 0.00 H new ATOM 0 HA PHE A 55 3.521 -4.311 -2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.337 -4.664 -3.068 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.713 -5.730 -1.825 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.797 -5.204 -3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.596 -6.888 -4.299 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.747 -6.641 -5.060 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.544 -8.338 -5.974 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.118 -8.215 -6.359 1.00 0.00 H new ATOM 789 N CYS A 56 4.704 -4.282 0.269 1.00 0.00 N ATOM 790 CA CYS A 56 5.116 -3.980 1.634 1.00 0.00 C ATOM 791 C CYS A 56 6.639 -3.967 1.717 1.00 0.00 C ATOM 792 O CYS A 56 7.301 -4.798 1.097 1.00 0.00 O ATOM 793 CB CYS A 56 4.540 -5.023 2.598 1.00 0.00 C ATOM 794 SG CYS A 56 4.436 -4.475 4.334 1.00 0.00 S ATOM 0 H CYS A 56 4.132 -5.122 0.180 1.00 0.00 H new ATOM 0 HA CYS A 56 4.736 -2.998 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.542 -5.301 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.155 -5.922 2.550 1.00 0.00 H new