USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 448 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 58 SER OG : rot -53:sc= 1.06 USER MOD Set 1.2: A 59 THR OG1 : rot 74:sc= 0.502 USER MOD Set 2.1: A 31 ASN : amide:sc= -0.0506 X(o=-0.087,f=-0.14) USER MOD Set 2.2: A 55 GLN : amide:sc= -0.0362 X(o=-0.087,f=-0.34) USER MOD Set 3.1: A 26 CYS SG : rot -24:sc= -56.4! USER MOD Set 3.2: A 29 CYS SG : rot 173:sc= -58.1! USER MOD Set 3.3: A 33 TYR OH : rot -59:sc= -6.71! USER MOD Set 3.4: A 53 CYS SG : rot 143:sc= -49.1! USER MOD Set 3.5: A 56 CYS SG : rot -147:sc= -49.8! USER MOD Set 4.1: A 11 CYS SG : rot 78:sc= -35.6! USER MOD Set 4.2: A 13 CYS SG : rot 45:sc= -39.4! USER MOD Set 4.3: A 15 THR OG1 : rot 180:sc= -0.158 USER MOD Set 4.4: A 23 TYR OH : rot -24:sc= -3.44! USER MOD Set 4.5: A 34 HIS : no HE2:sc= -21! C(o=-1.4e+02!,f=-1.7e+02!) USER MOD Set 4.6: A 37 CYS SG : rot 146:sc= -43.3! USER MOD Single : A 1 GLY N :NH3+ -130:sc= -0.755 (180deg=-2.68!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= -2.59! (180deg=-2.76) USER MOD Single : A 17 TYR OH : rot 144:sc= 0.403! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= -4.42! (180deg=-4.8!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -25:sc= -2.65! USER MOD Single : A 57 GLN : amide:sc=-0.00105 K(o=-0.001,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.376 20.168 9.815 1.00 0.00 N ATOM 2 CA GLY A 1 11.112 18.739 10.147 1.00 0.00 C ATOM 3 C GLY A 1 9.679 18.384 9.767 1.00 0.00 C ATOM 4 O GLY A 1 8.827 18.189 10.633 1.00 0.00 O ATOM 0 H1 GLY A 1 12.258 20.240 9.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.588 20.545 9.251 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.467 20.717 10.693 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.811 18.096 9.613 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.270 18.567 11.212 1.00 0.00 H new ATOM 10 N PRO A 2 9.405 18.299 8.492 1.00 0.00 N ATOM 11 CA PRO A 2 8.045 17.960 7.979 1.00 0.00 C ATOM 12 C PRO A 2 7.521 16.646 8.558 1.00 0.00 C ATOM 13 O PRO A 2 6.313 16.410 8.594 1.00 0.00 O ATOM 14 CB PRO A 2 8.238 17.853 6.460 1.00 0.00 C ATOM 15 CG PRO A 2 9.480 18.628 6.160 1.00 0.00 C ATOM 16 CD PRO A 2 10.364 18.520 7.401 1.00 0.00 C ATOM 0 HA PRO A 2 7.305 18.708 8.264 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.340 16.813 6.150 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.381 18.263 5.926 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.988 18.224 5.284 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.245 19.669 5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.073 17.696 7.318 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.947 19.427 7.558 1.00 0.00 H new ATOM 24 N LEU A 3 8.439 15.793 9.007 1.00 0.00 N ATOM 25 CA LEU A 3 8.060 14.504 9.580 1.00 0.00 C ATOM 26 C LEU A 3 7.861 14.626 11.088 1.00 0.00 C ATOM 27 O LEU A 3 8.604 15.336 11.766 1.00 0.00 O ATOM 28 CB LEU A 3 9.147 13.466 9.291 1.00 0.00 C ATOM 29 CG LEU A 3 9.439 13.427 7.789 1.00 0.00 C ATOM 30 CD1 LEU A 3 10.485 12.347 7.503 1.00 0.00 C ATOM 31 CD2 LEU A 3 8.152 13.104 7.020 1.00 0.00 C ATOM 0 H LEU A 3 9.443 15.969 8.986 1.00 0.00 H new ATOM 0 HA LEU A 3 7.122 14.186 9.125 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.055 13.714 9.841 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.825 12.483 9.634 1.00 0.00 H new ATOM 0 HG LEU A 3 9.817 14.398 7.470 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.694 12.317 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.402 12.576 8.046 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.105 11.378 7.825 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.364 13.077 5.951 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.771 12.134 7.339 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.405 13.871 7.223 1.00 0.00 H new ATOM 43 N GLY A 4 6.855 13.929 11.606 1.00 50.00 N ATOM 44 CA GLY A 4 6.568 13.967 13.036 1.00 50.00 C ATOM 45 C GLY A 4 5.248 13.271 13.349 1.00 50.00 C ATOM 46 O GLY A 4 4.672 12.598 12.494 1.00 50.00 O ATOM 0 H GLY A 4 6.229 13.335 11.062 1.00 50.00 H new ATOM 0 HA2 GLY A 4 7.376 13.485 13.585 1.00 50.00 H new ATOM 0 HA3 GLY A 4 6.526 15.002 13.374 1.00 50.00 H new ATOM 50 N SER A 5 4.773 13.441 14.579 1.00 50.00 N ATOM 51 CA SER A 5 3.515 12.829 14.994 1.00 50.00 C ATOM 52 C SER A 5 2.362 13.381 14.163 1.00 50.00 C ATOM 53 O SER A 5 2.541 14.332 13.402 1.00 50.00 O ATOM 54 CB SER A 5 3.260 13.109 16.475 1.00 50.00 C ATOM 55 OG SER A 5 2.912 14.476 16.641 1.00 50.00 O ATOM 0 H SER A 5 5.236 13.993 15.301 1.00 50.00 H new ATOM 0 HA SER A 5 3.583 11.752 14.838 1.00 50.00 H new ATOM 0 HB2 SER A 5 2.458 12.470 16.845 1.00 50.00 H new ATOM 0 HB3 SER A 5 4.150 12.875 17.060 1.00 50.00 H new ATOM 0 HG SER A 5 2.746 14.658 17.589 1.00 50.00 H new ATOM 61 N ASP A 6 1.185 12.778 14.304 1.00 50.00 N ATOM 62 CA ASP A 6 0.017 13.223 13.550 1.00 50.00 C ATOM 63 C ASP A 6 0.280 13.104 12.054 1.00 50.00 C ATOM 64 O ASP A 6 0.265 14.097 11.328 1.00 50.00 O ATOM 65 CB ASP A 6 -0.325 14.674 13.901 1.00 50.00 C ATOM 66 CG ASP A 6 -0.717 14.775 15.370 1.00 50.00 C ATOM 67 OD1 ASP A 6 -0.986 13.744 15.963 1.00 50.00 O ATOM 68 OD2 ASP A 6 -0.745 15.883 15.880 1.00 50.00 O ATOM 0 H ASP A 6 1.015 11.988 14.927 1.00 50.00 H new ATOM 0 HA ASP A 6 -0.827 12.587 13.816 1.00 50.00 H new ATOM 0 HB2 ASP A 6 0.531 15.317 13.699 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -1.143 15.026 13.273 1.00 50.00 H new ATOM 73 N THR A 7 0.536 11.880 11.603 1.00 50.00 N ATOM 74 CA THR A 7 0.817 11.639 10.194 1.00 50.00 C ATOM 75 C THR A 7 -0.475 11.585 9.384 1.00 50.00 C ATOM 76 O THR A 7 -1.568 11.478 9.941 1.00 50.00 O ATOM 77 CB THR A 7 1.580 10.322 10.034 1.00 50.00 C ATOM 78 OG1 THR A 7 0.701 9.235 10.285 1.00 50.00 O ATOM 79 CG2 THR A 7 2.743 10.282 11.027 1.00 50.00 C ATOM 0 H THR A 7 0.554 11.045 12.189 1.00 50.00 H new ATOM 0 HA THR A 7 1.426 12.462 9.820 1.00 50.00 H new ATOM 0 HB THR A 7 1.970 10.247 9.019 1.00 50.00 H new ATOM 0 HG1 THR A 7 1.187 8.390 10.181 1.00 50.00 H new ATOM 0 HG21 THR A 7 3.287 9.344 10.913 1.00 50.00 H new ATOM 0 HG22 THR A 7 3.416 11.117 10.833 1.00 50.00 H new ATOM 0 HG23 THR A 7 2.356 10.356 12.043 1.00 50.00 H new ATOM 87 N LYS A 8 -0.334 11.676 8.067 1.00 25.00 N ATOM 88 CA LYS A 8 -1.488 11.656 7.172 1.00 25.00 C ATOM 89 C LYS A 8 -2.122 10.266 7.115 1.00 25.00 C ATOM 90 O LYS A 8 -1.715 9.348 7.827 1.00 25.00 O ATOM 91 CB LYS A 8 -1.087 12.108 5.755 1.00 50.00 C ATOM 92 CG LYS A 8 0.428 11.966 5.543 1.00 50.00 C ATOM 93 CD LYS A 8 0.831 10.484 5.573 1.00 50.00 C ATOM 94 CE LYS A 8 0.614 9.857 4.190 1.00 50.00 C ATOM 95 NZ LYS A 8 1.848 10.027 3.370 1.00 50.00 N ATOM 0 H LYS A 8 0.566 11.764 7.594 1.00 25.00 H new ATOM 0 HA LYS A 8 -2.225 12.354 7.571 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -1.619 11.511 5.014 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -1.384 13.146 5.602 1.00 50.00 H new ATOM 0 HG2 LYS A 8 0.712 12.408 4.588 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.964 12.512 6.319 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.877 10.388 5.866 1.00 50.00 H new ATOM 0 HD3 LYS A 8 0.241 9.953 6.320 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.375 8.798 4.292 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -0.234 10.329 3.693 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 1.703 9.602 2.432 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 2.057 11.040 3.263 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.646 9.557 3.843 1.00 50.00 H new ATOM 109 N LEU A 9 -3.128 10.135 6.256 1.00 16.66 N ATOM 110 CA LEU A 9 -3.842 8.873 6.086 1.00 16.66 C ATOM 111 C LEU A 9 -2.883 7.783 5.614 1.00 16.66 C ATOM 112 O LEU A 9 -1.674 8.004 5.542 1.00 16.66 O ATOM 113 CB LEU A 9 -4.981 9.047 5.067 1.00 25.00 C ATOM 114 CG LEU A 9 -4.783 10.343 4.270 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.542 10.223 3.382 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.008 10.588 3.392 1.00 50.00 C ATOM 0 H LEU A 9 -3.469 10.892 5.663 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.265 8.577 7.046 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -5.006 8.194 4.389 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.941 9.072 5.583 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.652 11.174 4.963 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.407 11.146 2.819 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -2.665 10.046 4.004 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -3.669 9.391 2.690 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -5.871 11.508 2.824 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.135 9.753 2.704 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.894 10.678 4.021 1.00 50.00 H new ATOM 128 N TYR A 10 -3.416 6.599 5.305 1.00 25.00 N ATOM 129 CA TYR A 10 -2.582 5.503 4.865 1.00 25.00 C ATOM 130 C TYR A 10 -2.298 5.670 3.367 1.00 25.00 C ATOM 131 O TYR A 10 -1.329 6.318 2.975 1.00 25.00 O ATOM 132 CB TYR A 10 -3.327 4.194 5.174 1.00 25.00 C ATOM 133 CG TYR A 10 -3.614 4.101 6.672 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.166 5.190 7.371 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.319 2.921 7.372 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.415 5.095 8.744 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.567 2.830 8.744 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.113 3.915 9.431 1.00 25.00 C ATOM 139 OH TYR A 10 -4.357 3.823 10.786 1.00 25.00 O ATOM 0 H TYR A 10 -4.412 6.386 5.354 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.622 5.486 5.381 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -4.261 4.155 4.613 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -2.728 3.341 4.856 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.399 6.104 6.845 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.897 2.077 6.846 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -4.841 5.934 9.274 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.336 1.918 9.274 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.091 2.936 11.107 1.00 25.00 H new ATOM 149 N CYS A 11 -3.172 5.110 2.549 1.00 16.66 N ATOM 150 CA CYS A 11 -3.068 5.209 1.098 1.00 16.66 C ATOM 151 C CYS A 11 -2.621 6.598 0.670 1.00 16.66 C ATOM 152 O CYS A 11 -3.331 7.584 0.860 1.00 16.66 O ATOM 153 CB CYS A 11 -4.446 4.889 0.513 1.00 16.66 C ATOM 154 SG CYS A 11 -4.661 5.544 -1.189 1.00 16.66 S ATOM 0 H CYS A 11 -3.977 4.572 2.870 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.320 4.506 0.732 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.590 3.809 0.503 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.217 5.308 1.160 1.00 16.66 H new ATOM 0 HG CYS A 11 -4.038 4.775 -2.032 1.00 16.66 H new ATOM 159 N ILE A 12 -1.429 6.653 0.088 1.00 16.66 N ATOM 160 CA ILE A 12 -0.870 7.910 -0.375 1.00 16.66 C ATOM 161 C ILE A 12 -1.796 8.529 -1.412 1.00 16.66 C ATOM 162 O ILE A 12 -1.614 9.674 -1.826 1.00 16.66 O ATOM 163 CB ILE A 12 0.540 7.672 -0.953 1.00 50.00 C ATOM 164 CG1 ILE A 12 0.508 7.559 -2.487 1.00 50.00 C ATOM 165 CG2 ILE A 12 1.115 6.384 -0.368 1.00 50.00 C ATOM 166 CD1 ILE A 12 -0.455 6.452 -2.925 1.00 50.00 C ATOM 0 H ILE A 12 -0.834 5.840 -0.073 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.780 8.605 0.460 1.00 16.66 H new ATOM 0 HB ILE A 12 1.164 8.525 -0.686 1.00 50.00 H new ATOM 0 HG12 ILE A 12 0.199 8.510 -2.921 1.00 50.00 H new ATOM 0 HG13 ILE A 12 1.509 7.347 -2.863 1.00 50.00 H new ATOM 0 HG21 ILE A 12 2.112 6.213 -0.775 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.176 6.472 0.717 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.468 5.546 -0.628 1.00 50.00 H new ATOM 0 HD11 ILE A 12 -0.464 6.387 -4.013 1.00 50.00 H new ATOM 0 HD12 ILE A 12 -0.129 5.500 -2.507 1.00 50.00 H new ATOM 0 HD13 ILE A 12 -1.459 6.680 -2.567 1.00 50.00 H new ATOM 178 N CYS A 13 -2.800 7.759 -1.811 1.00 16.66 N ATOM 179 CA CYS A 13 -3.768 8.228 -2.786 1.00 16.66 C ATOM 180 C CYS A 13 -4.666 9.289 -2.158 1.00 16.66 C ATOM 181 O CYS A 13 -5.639 9.733 -2.765 1.00 16.66 O ATOM 182 CB CYS A 13 -4.608 7.055 -3.297 1.00 16.66 C ATOM 183 SG CYS A 13 -4.737 5.758 -1.998 1.00 16.66 S ATOM 0 H CYS A 13 -2.963 6.810 -1.474 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.238 8.671 -3.629 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -5.603 7.403 -3.574 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -4.155 6.637 -4.196 1.00 16.66 H new ATOM 0 HG CYS A 13 -5.004 6.315 -0.854 1.00 16.66 H new ATOM 188 N LYS A 14 -4.316 9.689 -0.938 1.00 16.66 N ATOM 189 CA LYS A 14 -5.073 10.705 -0.212 1.00 16.66 C ATOM 190 C LYS A 14 -6.476 10.214 0.137 1.00 16.66 C ATOM 191 O LYS A 14 -7.459 10.921 -0.086 1.00 16.66 O ATOM 192 CB LYS A 14 -5.170 11.987 -1.044 1.00 25.00 C ATOM 193 CG LYS A 14 -3.761 12.486 -1.382 1.00 25.00 C ATOM 194 CD LYS A 14 -3.845 13.765 -2.231 1.00 25.00 C ATOM 195 CE LYS A 14 -3.809 15.002 -1.326 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.607 14.748 -0.094 1.00 25.00 N ATOM 0 H LYS A 14 -3.510 9.324 -0.430 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.542 10.911 0.717 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.729 11.797 -1.960 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.715 12.752 -0.491 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.207 12.685 -0.465 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.214 11.715 -1.924 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.015 13.797 -2.937 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.763 13.761 -2.818 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.779 15.240 -1.061 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.209 15.865 -1.858 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -4.693 15.629 0.452 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -5.554 14.410 -0.358 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -4.131 14.027 0.485 1.00 25.00 H new ATOM 210 N THR A 15 -6.567 9.010 0.700 1.00 25.00 N ATOM 211 CA THR A 15 -7.867 8.461 1.088 1.00 25.00 C ATOM 212 C THR A 15 -7.740 7.664 2.397 1.00 25.00 C ATOM 213 O THR A 15 -6.938 6.735 2.485 1.00 25.00 O ATOM 214 CB THR A 15 -8.399 7.553 -0.031 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.325 7.175 -0.879 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.451 8.304 -0.852 1.00 50.00 C ATOM 0 H THR A 15 -5.770 8.404 0.896 1.00 25.00 H new ATOM 0 HA THR A 15 -8.566 9.282 1.247 1.00 25.00 H new ATOM 0 HB THR A 15 -8.852 6.665 0.410 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.661 6.594 -1.593 1.00 50.00 H new ATOM 0 HG21 THR A 15 -9.825 7.656 -1.644 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.276 8.598 -0.204 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.001 9.194 -1.293 1.00 50.00 H new ATOM 224 N PRO A 16 -8.514 8.005 3.406 1.00 50.00 N ATOM 225 CA PRO A 16 -8.483 7.299 4.724 1.00 50.00 C ATOM 226 C PRO A 16 -8.536 5.782 4.583 1.00 50.00 C ATOM 227 O PRO A 16 -9.093 5.253 3.621 1.00 50.00 O ATOM 228 CB PRO A 16 -9.730 7.815 5.447 1.00 50.00 C ATOM 229 CG PRO A 16 -10.017 9.149 4.844 1.00 50.00 C ATOM 230 CD PRO A 16 -9.495 9.105 3.406 1.00 50.00 C ATOM 0 HA PRO A 16 -7.554 7.498 5.259 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -10.571 7.135 5.313 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -9.555 7.899 6.520 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -11.086 9.359 4.861 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -9.527 9.942 5.409 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.301 8.919 2.696 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.032 10.050 3.122 1.00 50.00 H new ATOM 238 N TYR A 17 -7.956 5.090 5.559 1.00 25.00 N ATOM 239 CA TYR A 17 -7.942 3.637 5.550 1.00 25.00 C ATOM 240 C TYR A 17 -9.345 3.096 5.742 1.00 25.00 C ATOM 241 O TYR A 17 -10.149 3.671 6.475 1.00 25.00 O ATOM 242 CB TYR A 17 -7.072 3.124 6.684 1.00 25.00 C ATOM 243 CG TYR A 17 -6.770 1.660 6.483 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.715 0.690 6.837 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.534 1.272 5.961 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.420 -0.668 6.662 1.00 50.00 C ATOM 247 CE2 TYR A 17 -5.236 -0.082 5.793 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.181 -1.053 6.142 1.00 50.00 C ATOM 249 OH TYR A 17 -5.888 -2.391 5.980 1.00 50.00 O ATOM 0 H TYR A 17 -7.492 5.513 6.362 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.547 3.304 4.590 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.143 3.693 6.726 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.579 3.271 7.637 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.670 0.988 7.244 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.806 2.021 5.686 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.150 -1.418 6.929 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.277 -0.379 5.394 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.347 -2.512 5.172 1.00 50.00 H new ATOM 259 N ASP A 18 -9.627 1.986 5.089 1.00 25.00 N ATOM 260 CA ASP A 18 -10.930 1.362 5.198 1.00 25.00 C ATOM 261 C ASP A 18 -10.789 -0.154 5.248 1.00 25.00 C ATOM 262 O ASP A 18 -10.327 -0.773 4.290 1.00 25.00 O ATOM 263 CB ASP A 18 -11.785 1.771 4.005 1.00 50.00 C ATOM 264 CG ASP A 18 -12.277 3.207 4.170 1.00 50.00 C ATOM 265 OD1 ASP A 18 -12.126 3.744 5.255 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.799 3.747 3.209 1.00 50.00 O ATOM 0 H ASP A 18 -8.972 1.498 4.478 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.411 1.692 6.119 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.205 1.682 3.086 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.636 1.097 3.911 1.00 50.00 H new ATOM 271 N GLU A 19 -11.196 -0.747 6.363 1.00 25.00 N ATOM 272 CA GLU A 19 -11.109 -2.193 6.512 1.00 25.00 C ATOM 273 C GLU A 19 -11.904 -2.865 5.403 1.00 25.00 C ATOM 274 O GLU A 19 -11.757 -4.060 5.148 1.00 25.00 O ATOM 275 CB GLU A 19 -11.649 -2.618 7.876 1.00 50.00 C ATOM 276 CG GLU A 19 -10.793 -1.996 8.981 1.00 50.00 C ATOM 277 CD GLU A 19 -11.277 -2.473 10.345 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.322 -3.102 10.395 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.597 -2.203 11.322 1.00 50.00 O ATOM 0 H GLU A 19 -11.585 -0.256 7.168 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.065 -2.497 6.443 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.686 -2.301 7.983 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.638 -3.705 7.961 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.747 -2.270 8.840 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.847 -0.909 8.926 1.00 50.00 H new ATOM 286 N SER A 20 -12.721 -2.068 4.723 1.00 50.00 N ATOM 287 CA SER A 20 -13.510 -2.570 3.606 1.00 50.00 C ATOM 288 C SER A 20 -12.575 -2.747 2.432 1.00 50.00 C ATOM 289 O SER A 20 -12.789 -3.569 1.542 1.00 50.00 O ATOM 290 CB SER A 20 -14.621 -1.581 3.250 1.00 50.00 C ATOM 291 OG SER A 20 -15.448 -1.375 4.387 1.00 50.00 O ATOM 0 H SER A 20 -12.853 -1.077 4.925 1.00 50.00 H new ATOM 0 HA SER A 20 -13.980 -3.517 3.869 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.190 -0.635 2.923 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.214 -1.965 2.420 1.00 50.00 H new ATOM 0 HG SER A 20 -16.160 -0.740 4.163 1.00 50.00 H new ATOM 297 N LYS A 21 -11.513 -1.960 2.482 1.00 16.66 N ATOM 298 CA LYS A 21 -10.474 -1.979 1.482 1.00 16.66 C ATOM 299 C LYS A 21 -9.309 -2.759 2.032 1.00 16.66 C ATOM 300 O LYS A 21 -9.149 -2.870 3.246 1.00 16.66 O ATOM 301 CB LYS A 21 -10.059 -0.555 1.170 1.00 16.66 C ATOM 302 CG LYS A 21 -9.873 -0.414 -0.336 1.00 16.66 C ATOM 303 CD LYS A 21 -11.237 -0.375 -1.040 1.00 25.00 C ATOM 304 CE LYS A 21 -11.074 0.204 -2.452 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.646 0.113 -2.873 1.00 50.00 N ATOM 0 H LYS A 21 -11.352 -1.285 3.229 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.826 -2.448 0.563 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.817 0.144 1.523 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.132 -0.310 1.689 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.316 0.497 -0.557 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.284 -1.248 -0.716 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.658 -1.379 -1.095 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.936 0.233 -0.466 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -11.705 -0.341 -3.154 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.402 1.243 -2.469 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -9.569 0.330 -3.887 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.080 0.795 -2.329 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.293 -0.849 -2.697 1.00 50.00 H new ATOM 319 N PHE A 22 -8.504 -3.310 1.151 1.00 16.66 N ATOM 320 CA PHE A 22 -7.368 -4.077 1.597 1.00 16.66 C ATOM 321 C PHE A 22 -6.093 -3.355 1.292 1.00 16.66 C ATOM 322 O PHE A 22 -6.031 -2.522 0.392 1.00 16.66 O ATOM 323 CB PHE A 22 -7.350 -5.419 0.952 1.00 16.66 C ATOM 324 CG PHE A 22 -7.204 -5.210 -0.510 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.334 -4.983 -1.286 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.936 -5.195 -1.079 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.199 -4.734 -2.643 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.790 -4.956 -2.438 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.928 -4.720 -3.229 1.00 16.66 C ATOM 0 H PHE A 22 -8.613 -3.242 0.139 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.455 -4.206 2.676 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.525 -6.019 1.338 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.269 -5.962 1.172 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.314 -5.000 -0.833 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.065 -5.369 -0.464 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.075 -4.551 -3.248 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.807 -4.951 -2.886 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.822 -4.528 -4.287 1.00 16.66 H new ATOM 339 N TYR A 23 -5.092 -3.644 2.092 1.00 16.66 N ATOM 340 CA TYR A 23 -3.824 -2.976 1.959 1.00 16.66 C ATOM 341 C TYR A 23 -2.649 -3.896 1.793 1.00 16.66 C ATOM 342 O TYR A 23 -2.663 -5.082 2.124 1.00 16.66 O ATOM 343 CB TYR A 23 -3.608 -2.106 3.185 1.00 16.66 C ATOM 344 CG TYR A 23 -4.742 -1.126 3.211 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.037 -1.569 3.481 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.507 0.212 2.924 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.096 -0.669 3.463 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.561 1.119 2.910 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.863 0.680 3.177 1.00 50.00 C ATOM 350 OH TYR A 23 -7.912 1.574 3.165 1.00 50.00 O ATOM 0 H TYR A 23 -5.134 -4.337 2.840 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.875 -2.390 1.041 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.595 -2.710 4.093 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.649 -1.590 3.132 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.217 -2.610 3.704 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.503 0.549 2.711 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.099 -1.012 3.670 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.375 2.161 2.693 1.00 50.00 H new ATOM 0 HH TYR A 23 -8.749 1.094 2.991 1.00 50.00 H new ATOM 360 N ILE A 24 -1.619 -3.251 1.323 1.00 16.66 N ATOM 361 CA ILE A 24 -0.316 -3.845 1.113 1.00 16.66 C ATOM 362 C ILE A 24 0.654 -2.872 1.749 1.00 16.66 C ATOM 363 O ILE A 24 0.678 -1.694 1.397 1.00 16.66 O ATOM 364 CB ILE A 24 -0.001 -4.055 -0.380 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.188 -2.755 -1.193 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.892 -5.162 -0.956 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.431 -1.978 -0.755 1.00 16.66 C ATOM 0 H ILE A 24 -1.658 -2.265 1.065 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.256 -4.841 1.552 1.00 16.66 H new ATOM 0 HB ILE A 24 1.045 -4.350 -0.458 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.693 -2.124 -1.076 1.00 16.66 H new ATOM 0 HG13 ILE A 24 -0.267 -2.998 -2.252 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.661 -5.302 -2.012 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.710 -6.092 -0.418 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.939 -4.879 -0.848 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.523 -1.072 -1.353 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.316 -2.598 -0.897 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.341 -1.710 0.298 1.00 16.66 H new ATOM 379 N GLY A 25 1.367 -3.325 2.758 1.00 16.66 N ATOM 380 CA GLY A 25 2.221 -2.420 3.499 1.00 16.66 C ATOM 381 C GLY A 25 3.663 -2.328 3.028 1.00 16.66 C ATOM 382 O GLY A 25 4.368 -3.326 2.886 1.00 16.66 O ATOM 0 H GLY A 25 1.374 -4.293 3.080 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.782 -1.423 3.458 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.220 -2.726 4.545 1.00 16.66 H new ATOM 386 N CYS A 26 4.100 -1.079 2.888 1.00 16.66 N ATOM 387 CA CYS A 26 5.464 -0.757 2.545 1.00 16.66 C ATOM 388 C CYS A 26 6.364 -1.614 3.436 1.00 16.66 C ATOM 389 O CYS A 26 6.495 -1.337 4.629 1.00 16.66 O ATOM 390 CB CYS A 26 5.644 0.735 2.916 1.00 16.66 C ATOM 391 SG CYS A 26 6.596 1.708 1.669 1.00 16.66 S ATOM 0 H CYS A 26 3.504 -0.261 3.013 1.00 16.66 H new ATOM 0 HA CYS A 26 5.702 -0.935 1.496 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.661 1.189 3.043 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.152 0.801 3.878 1.00 16.66 H new ATOM 0 HG CYS A 26 7.351 0.907 0.978 1.00 16.66 H new ATOM 396 N ASP A 27 6.982 -2.648 2.880 1.00 16.66 N ATOM 397 CA ASP A 27 7.846 -3.490 3.695 1.00 16.66 C ATOM 398 C ASP A 27 9.127 -2.734 3.930 1.00 16.66 C ATOM 399 O ASP A 27 9.963 -3.108 4.753 1.00 16.66 O ATOM 400 CB ASP A 27 8.138 -4.824 3.002 1.00 25.00 C ATOM 401 CG ASP A 27 9.044 -4.610 1.795 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.370 -3.469 1.515 1.00 25.00 O ATOM 403 OD2 ASP A 27 9.396 -5.594 1.164 1.00 25.00 O ATOM 0 H ASP A 27 6.906 -2.918 1.899 1.00 16.66 H new ATOM 0 HA ASP A 27 7.352 -3.721 4.639 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.613 -5.509 3.704 1.00 25.00 H new ATOM 0 HB3 ASP A 27 7.204 -5.289 2.686 1.00 25.00 H new ATOM 408 N ARG A 28 9.254 -1.655 3.177 1.00 16.66 N ATOM 409 CA ARG A 28 10.412 -0.802 3.258 1.00 16.66 C ATOM 410 C ARG A 28 10.033 0.571 3.806 1.00 16.66 C ATOM 411 O ARG A 28 10.890 1.282 4.329 1.00 16.66 O ATOM 412 CB ARG A 28 11.031 -0.666 1.868 1.00 16.66 C ATOM 413 CG ARG A 28 12.337 0.111 1.963 1.00 16.66 C ATOM 414 CD ARG A 28 12.924 0.291 0.564 1.00 50.00 C ATOM 415 NE ARG A 28 13.185 -1.009 -0.042 1.00 50.00 N ATOM 416 CZ ARG A 28 14.072 -1.149 -1.022 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.730 -0.110 -1.460 1.00 50.00 N ATOM 418 NH2 ARG A 28 14.287 -2.325 -1.546 1.00 50.00 N ATOM 0 H ARG A 28 8.557 -1.352 2.497 1.00 16.66 H new ATOM 0 HA ARG A 28 11.138 -1.247 3.939 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.214 -1.653 1.442 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.339 -0.153 1.200 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.162 1.083 2.424 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.044 -0.421 2.600 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.232 0.859 -0.059 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.848 0.867 0.620 1.00 50.00 H new ATOM 0 HE ARG A 28 12.677 -1.828 0.293 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.563 0.809 -1.050 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.411 -0.217 -2.212 1.00 50.00 H new ATOM 0 HH21 ARG A 28 13.774 -3.137 -1.203 1.00 50.00 H new ATOM 0 HH22 ARG A 28 14.968 -2.432 -2.298 1.00 50.00 H new ATOM 432 N CYS A 29 8.752 0.963 3.681 1.00 16.66 N ATOM 433 CA CYS A 29 8.342 2.269 4.171 1.00 16.66 C ATOM 434 C CYS A 29 7.255 2.173 5.243 1.00 16.66 C ATOM 435 O CYS A 29 6.580 3.161 5.531 1.00 16.66 O ATOM 436 CB CYS A 29 7.852 3.120 3.007 1.00 16.66 C ATOM 437 SG CYS A 29 7.173 2.054 1.635 1.00 16.66 S ATOM 0 H CYS A 29 8.011 0.405 3.257 1.00 16.66 H new ATOM 0 HA CYS A 29 9.211 2.735 4.635 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.080 3.807 3.354 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.672 3.729 2.627 1.00 16.66 H new ATOM 0 HG CYS A 29 6.637 2.810 0.723 1.00 16.66 H new ATOM 442 N GLN A 30 7.107 0.995 5.846 1.00 16.66 N ATOM 443 CA GLN A 30 6.118 0.802 6.909 1.00 16.66 C ATOM 444 C GLN A 30 4.872 1.663 6.688 1.00 16.66 C ATOM 445 O GLN A 30 4.484 2.430 7.569 1.00 16.66 O ATOM 446 CB GLN A 30 6.757 1.184 8.242 1.00 16.66 C ATOM 447 CG GLN A 30 7.511 2.505 8.072 1.00 16.66 C ATOM 448 CD GLN A 30 8.123 2.960 9.384 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.795 2.436 10.448 1.00 16.66 O ATOM 450 NE2 GLN A 30 9.007 3.918 9.360 1.00 16.66 N ATOM 0 H GLN A 30 7.654 0.164 5.620 1.00 16.66 H new ATOM 0 HA GLN A 30 5.809 -0.243 6.906 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.992 1.284 9.012 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.440 0.400 8.571 1.00 16.66 H new ATOM 0 HG2 GLN A 30 8.295 2.386 7.324 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.830 3.271 7.701 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.272 4.346 8.473 1.00 16.66 H new ATOM 0 HE22 GLN A 30 9.434 4.240 10.229 1.00 16.66 H new ATOM 459 N ASN A 31 4.255 1.548 5.515 1.00 16.66 N ATOM 460 CA ASN A 31 3.071 2.334 5.204 1.00 16.66 C ATOM 461 C ASN A 31 1.990 1.441 4.602 1.00 16.66 C ATOM 462 O ASN A 31 2.255 0.287 4.291 1.00 16.66 O ATOM 463 CB ASN A 31 3.455 3.433 4.240 1.00 16.66 C ATOM 464 CG ASN A 31 3.615 4.763 4.973 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.672 5.244 5.602 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.760 5.389 4.930 1.00 50.00 N ATOM 0 H ASN A 31 4.556 0.920 4.769 1.00 16.66 H new ATOM 0 HA ASN A 31 2.671 2.778 6.116 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.388 3.174 3.738 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.693 3.528 3.467 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.874 6.277 5.418 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.540 4.990 4.409 1.00 50.00 H new ATOM 473 N TRP A 32 0.759 1.954 4.492 1.00 16.66 N ATOM 474 CA TRP A 32 -0.347 1.134 3.983 1.00 16.66 C ATOM 475 C TRP A 32 -1.260 1.897 3.027 1.00 16.66 C ATOM 476 O TRP A 32 -1.671 3.020 3.303 1.00 16.66 O ATOM 477 CB TRP A 32 -1.123 0.662 5.209 1.00 16.66 C ATOM 478 CG TRP A 32 -0.253 0.973 6.347 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.265 2.078 7.117 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.850 0.196 6.755 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.781 1.994 8.014 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.502 0.837 7.817 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.326 -1.018 6.293 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.619 0.278 8.398 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.441 -1.584 6.860 1.00 16.66 C ATOM 486 CH2 TRP A 32 3.089 -0.937 7.909 1.00 16.66 C ATOM 0 H TRP A 32 0.506 2.910 4.742 1.00 16.66 H new ATOM 0 HA TRP A 32 0.046 0.301 3.400 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.081 1.175 5.292 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.337 -0.405 5.155 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.972 2.891 7.045 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.991 2.694 8.726 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.819 -1.522 5.484 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.120 0.773 9.217 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.815 -2.529 6.493 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.968 -1.384 8.349 1.00 16.66 H new ATOM 497 N TYR A 33 -1.573 1.271 1.897 1.00 16.66 N ATOM 498 CA TYR A 33 -2.455 1.897 0.904 1.00 16.66 C ATOM 499 C TYR A 33 -3.406 0.876 0.286 1.00 16.66 C ATOM 500 O TYR A 33 -3.006 -0.262 0.049 1.00 16.66 O ATOM 501 CB TYR A 33 -1.613 2.487 -0.233 1.00 16.66 C ATOM 502 CG TYR A 33 -0.193 2.645 0.219 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.204 3.777 0.935 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.729 1.646 -0.081 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.523 3.907 1.349 1.00 16.66 C ATOM 506 CE2 TYR A 33 2.048 1.769 0.335 1.00 16.66 C ATOM 507 CZ TYR A 33 2.450 2.907 1.054 1.00 50.00 C ATOM 508 OH TYR A 33 3.751 3.044 1.486 1.00 50.00 O ATOM 0 H TYR A 33 -1.237 0.342 1.643 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.028 2.670 1.416 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.656 1.836 -1.106 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.018 3.453 -0.535 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.514 4.550 1.166 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.418 0.774 -0.638 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.832 4.783 1.900 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.763 0.992 0.107 1.00 16.66 H new ATOM 0 HH TYR A 33 4.135 3.864 1.112 1.00 50.00 H new ATOM 518 N HIS A 34 -4.646 1.271 -0.040 1.00 16.66 N ATOM 519 CA HIS A 34 -5.510 0.336 -0.697 1.00 16.66 C ATOM 520 C HIS A 34 -4.771 -0.127 -1.946 1.00 16.66 C ATOM 521 O HIS A 34 -3.949 0.612 -2.499 1.00 16.66 O ATOM 522 CB HIS A 34 -6.845 0.968 -1.102 1.00 16.66 C ATOM 523 CG HIS A 34 -7.185 2.179 -0.255 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.576 3.418 -0.435 1.00 16.66 N ATOM 525 CD2 HIS A 34 -8.149 2.385 0.704 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.196 4.293 0.382 1.00 16.66 C ATOM 527 NE2 HIS A 34 -8.153 3.714 1.099 1.00 16.66 N ATOM 0 H HIS A 34 -5.041 2.194 0.139 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.744 -0.486 -0.021 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.803 1.261 -2.151 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.639 0.227 -1.009 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -5.804 3.625 -1.068 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.807 1.622 1.093 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -6.944 5.341 0.446 1.00 16.66 H new ATOM 536 N GLY A 35 -5.016 -1.341 -2.377 1.00 16.66 N ATOM 537 CA GLY A 35 -4.305 -1.843 -3.533 1.00 16.66 C ATOM 538 C GLY A 35 -4.427 -0.930 -4.739 1.00 16.66 C ATOM 539 O GLY A 35 -3.426 -0.420 -5.242 1.00 16.66 O ATOM 0 H GLY A 35 -5.685 -1.988 -1.959 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.252 -1.966 -3.281 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.689 -2.830 -3.790 1.00 16.66 H new ATOM 543 N ARG A 36 -5.640 -0.731 -5.212 1.00 16.66 N ATOM 544 CA ARG A 36 -5.845 0.119 -6.370 1.00 16.66 C ATOM 545 C ARG A 36 -5.595 1.566 -6.014 1.00 16.66 C ATOM 546 O ARG A 36 -5.335 2.391 -6.890 1.00 16.66 O ATOM 547 CB ARG A 36 -7.259 -0.059 -6.917 1.00 16.66 C ATOM 548 CG ARG A 36 -8.282 0.204 -5.800 1.00 16.66 C ATOM 549 CD ARG A 36 -9.491 -0.721 -5.964 1.00 50.00 C ATOM 550 NE ARG A 36 -10.490 -0.105 -6.832 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.504 -0.330 -8.143 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.604 -1.106 -8.685 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.419 0.226 -8.889 1.00 50.00 N ATOM 0 H ARG A 36 -6.489 -1.139 -4.820 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.135 -0.173 -7.144 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.428 0.627 -7.747 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.384 -1.069 -7.308 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.819 0.041 -4.827 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.604 1.245 -5.829 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -9.173 -1.675 -6.385 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -9.929 -0.934 -4.989 1.00 50.00 H new ATOM 0 HE ARG A 36 -11.193 0.512 -6.424 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.888 -1.541 -8.103 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.617 -1.277 -9.690 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -12.122 0.832 -8.467 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.431 0.054 -9.894 1.00 50.00 H new ATOM 567 N CYS A 37 -5.665 1.878 -4.730 1.00 16.66 N ATOM 568 CA CYS A 37 -5.430 3.241 -4.316 1.00 16.66 C ATOM 569 C CYS A 37 -4.087 3.696 -4.858 1.00 16.66 C ATOM 570 O CYS A 37 -3.894 4.870 -5.160 1.00 16.66 O ATOM 571 CB CYS A 37 -5.515 3.365 -2.791 1.00 16.66 C ATOM 572 SG CYS A 37 -4.926 5.002 -2.205 1.00 16.66 S ATOM 0 H CYS A 37 -5.877 1.222 -3.978 1.00 16.66 H new ATOM 0 HA CYS A 37 -6.202 3.894 -4.723 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -6.546 3.214 -2.471 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -4.919 2.578 -2.329 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.610 5.360 -1.159 1.00 16.66 H new ATOM 577 N VAL A 38 -3.172 2.745 -5.025 1.00 16.66 N ATOM 578 CA VAL A 38 -1.859 3.062 -5.581 1.00 16.66 C ATOM 579 C VAL A 38 -1.696 2.420 -6.955 1.00 16.66 C ATOM 580 O VAL A 38 -0.603 2.401 -7.518 1.00 16.66 O ATOM 581 CB VAL A 38 -0.761 2.611 -4.624 1.00 16.66 C ATOM 582 CG1 VAL A 38 -1.174 3.026 -3.228 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.582 1.092 -4.655 1.00 16.66 C ATOM 0 H VAL A 38 -3.311 1.763 -4.788 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.776 4.142 -5.705 1.00 16.66 H new ATOM 0 HB VAL A 38 0.184 3.067 -4.920 1.00 16.66 H new ATOM 0 HG11 VAL A 38 -0.409 2.718 -2.516 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -1.290 4.109 -3.190 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -2.121 2.550 -2.972 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.208 0.805 -3.961 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.515 0.610 -4.362 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.312 0.778 -5.663 1.00 16.66 H new ATOM 593 N GLY A 39 -2.806 1.918 -7.498 1.00 16.66 N ATOM 594 CA GLY A 39 -2.788 1.305 -8.822 1.00 16.66 C ATOM 595 C GLY A 39 -2.132 -0.063 -8.800 1.00 16.66 C ATOM 596 O GLY A 39 -1.278 -0.359 -9.636 1.00 16.66 O ATOM 0 H GLY A 39 -3.720 1.924 -7.045 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.808 1.213 -9.194 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.253 1.954 -9.516 1.00 16.66 H new ATOM 600 N ILE A 40 -2.514 -0.894 -7.836 1.00 16.66 N ATOM 601 CA ILE A 40 -1.922 -2.221 -7.728 1.00 16.66 C ATOM 602 C ILE A 40 -2.959 -3.314 -7.937 1.00 16.66 C ATOM 603 O ILE A 40 -4.164 -3.062 -7.931 1.00 16.66 O ATOM 604 CB ILE A 40 -1.258 -2.389 -6.356 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.097 -3.073 -6.545 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.137 -3.243 -5.432 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.631 -3.544 -5.196 1.00 16.66 C ATOM 0 H ILE A 40 -3.218 -0.677 -7.130 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.170 -2.316 -8.512 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.127 -1.408 -5.899 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.005 -3.921 -7.222 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.803 -2.381 -7.004 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.649 -3.351 -4.463 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.104 -2.758 -5.299 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.283 -4.228 -5.876 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.596 -4.030 -5.337 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.750 -2.687 -4.532 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.071 -4.251 -4.754 1.00 16.66 H new ATOM 619 N LEU A 41 -2.468 -4.534 -8.111 1.00 16.66 N ATOM 620 CA LEU A 41 -3.338 -5.675 -8.311 1.00 16.66 C ATOM 621 C LEU A 41 -4.179 -5.920 -7.062 1.00 16.66 C ATOM 622 O LEU A 41 -3.846 -5.456 -5.973 1.00 16.66 O ATOM 623 CB LEU A 41 -2.517 -6.915 -8.652 1.00 25.00 C ATOM 624 CG LEU A 41 -1.960 -6.792 -10.072 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.991 -5.609 -10.151 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.218 -8.081 -10.436 1.00 50.00 C ATOM 0 H LEU A 41 -1.472 -4.754 -8.117 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.006 -5.464 -9.146 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.700 -7.029 -7.939 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.138 -7.807 -8.571 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.782 -6.629 -10.769 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.598 -5.527 -11.165 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.516 -4.690 -9.890 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.167 -5.766 -9.454 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.819 -7.998 -11.447 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -0.399 -8.240 -9.735 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -1.907 -8.924 -10.386 1.00 50.00 H new ATOM 638 N GLN A 42 -5.259 -6.665 -7.222 1.00 16.66 N ATOM 639 CA GLN A 42 -6.127 -6.982 -6.102 1.00 16.66 C ATOM 640 C GLN A 42 -5.508 -8.138 -5.383 1.00 16.66 C ATOM 641 O GLN A 42 -5.451 -8.204 -4.155 1.00 16.66 O ATOM 642 CB GLN A 42 -7.530 -7.343 -6.596 1.00 16.66 C ATOM 643 CG GLN A 42 -7.496 -8.710 -7.281 1.00 16.66 C ATOM 644 CD GLN A 42 -8.736 -8.892 -8.146 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.806 -9.234 -7.641 1.00 25.00 O ATOM 646 NE2 GLN A 42 -8.654 -8.677 -9.431 1.00 25.00 N ATOM 0 H GLN A 42 -5.555 -7.061 -8.114 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.230 -6.125 -5.437 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.228 -7.362 -5.759 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.888 -6.585 -7.292 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -6.599 -8.796 -7.894 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -7.447 -9.500 -6.532 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.766 -8.394 -9.845 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.478 -8.792 -10.021 1.00 25.00 H new ATOM 655 N SER A 43 -5.025 -9.038 -6.208 1.00 16.66 N ATOM 656 CA SER A 43 -4.366 -10.217 -5.752 1.00 16.66 C ATOM 657 C SER A 43 -3.138 -9.826 -4.950 1.00 16.66 C ATOM 658 O SER A 43 -2.830 -10.434 -3.929 1.00 16.66 O ATOM 659 CB SER A 43 -3.970 -11.041 -6.979 1.00 50.00 C ATOM 660 OG SER A 43 -5.145 -11.423 -7.683 1.00 50.00 O ATOM 0 H SER A 43 -5.085 -8.962 -7.223 1.00 16.66 H new ATOM 0 HA SER A 43 -5.020 -10.807 -5.111 1.00 16.66 H new ATOM 0 HB2 SER A 43 -3.316 -10.459 -7.628 1.00 50.00 H new ATOM 0 HB3 SER A 43 -3.411 -11.925 -6.673 1.00 50.00 H new ATOM 0 HG SER A 43 -4.897 -11.950 -8.471 1.00 50.00 H new ATOM 666 N GLU A 44 -2.445 -8.790 -5.415 1.00 16.66 N ATOM 667 CA GLU A 44 -1.241 -8.317 -4.743 1.00 16.66 C ATOM 668 C GLU A 44 -1.446 -8.328 -3.242 1.00 16.66 C ATOM 669 O GLU A 44 -0.496 -8.271 -2.475 1.00 16.66 O ATOM 670 CB GLU A 44 -0.895 -6.902 -5.217 1.00 16.66 C ATOM 671 CG GLU A 44 0.468 -6.895 -5.926 1.00 16.66 C ATOM 672 CD GLU A 44 0.519 -7.956 -7.025 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.466 -8.654 -7.202 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.546 -8.056 -7.674 1.00 50.00 O ATOM 0 H GLU A 44 -2.697 -8.264 -6.252 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.414 -8.983 -4.991 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -1.667 -6.540 -5.895 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.873 -6.221 -4.366 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.653 -5.911 -6.357 1.00 16.66 H new ATOM 0 HG3 GLU A 44 1.260 -7.079 -5.200 1.00 16.66 H new ATOM 681 N ALA A 45 -2.691 -8.395 -2.830 1.00 16.66 N ATOM 682 CA ALA A 45 -2.998 -8.429 -1.420 1.00 16.66 C ATOM 683 C ALA A 45 -2.715 -9.824 -0.832 1.00 16.66 C ATOM 684 O ALA A 45 -2.130 -9.943 0.243 1.00 16.66 O ATOM 685 CB ALA A 45 -4.469 -8.060 -1.223 1.00 25.00 C ATOM 0 H ALA A 45 -3.503 -8.427 -3.447 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.365 -7.711 -0.898 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.711 -8.083 -0.160 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.649 -7.059 -1.614 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.098 -8.775 -1.754 1.00 25.00 H new ATOM 691 N GLU A 46 -3.168 -10.874 -1.532 1.00 16.66 N ATOM 692 CA GLU A 46 -2.994 -12.257 -1.053 1.00 16.66 C ATOM 693 C GLU A 46 -1.686 -12.939 -1.491 1.00 16.66 C ATOM 694 O GLU A 46 -0.983 -13.526 -0.668 1.00 16.66 O ATOM 695 CB GLU A 46 -4.180 -13.107 -1.517 1.00 25.00 C ATOM 696 CG GLU A 46 -5.463 -12.622 -0.838 1.00 25.00 C ATOM 697 CD GLU A 46 -5.385 -12.857 0.667 1.00 25.00 C ATOM 698 OE1 GLU A 46 -4.549 -13.643 1.082 1.00 50.00 O ATOM 699 OE2 GLU A 46 -6.163 -12.248 1.383 1.00 50.00 O ATOM 0 H GLU A 46 -3.654 -10.796 -2.425 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.943 -12.186 0.033 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.284 -13.042 -2.600 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.004 -14.155 -1.276 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.611 -11.561 -1.040 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.323 -13.149 -1.251 1.00 25.00 H new ATOM 706 N LEU A 47 -1.398 -12.906 -2.784 1.00 16.66 N ATOM 707 CA LEU A 47 -0.212 -13.575 -3.334 1.00 16.66 C ATOM 708 C LEU A 47 1.028 -12.788 -3.091 1.00 16.66 C ATOM 709 O LEU A 47 2.033 -12.938 -3.786 1.00 16.66 O ATOM 710 CB LEU A 47 -0.374 -13.883 -4.833 1.00 16.66 C ATOM 711 CG LEU A 47 -1.412 -12.956 -5.471 1.00 16.66 C ATOM 712 CD1 LEU A 47 -2.787 -13.153 -4.803 1.00 16.66 C ATOM 713 CD2 LEU A 47 -0.933 -11.491 -5.370 1.00 16.66 C ATOM 0 H LEU A 47 -1.967 -12.423 -3.479 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.115 -14.524 -2.806 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.585 -13.765 -5.338 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -0.678 -14.921 -4.964 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.523 -13.204 -6.527 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.515 -12.488 -5.266 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.108 -14.187 -4.929 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.711 -12.924 -3.740 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.674 -10.834 -5.825 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.804 -11.222 -4.322 1.00 16.66 H new ATOM 0 HD23 LEU A 47 0.018 -11.382 -5.892 1.00 16.66 H new ATOM 725 N ILE A 48 0.939 -11.922 -2.129 1.00 16.66 N ATOM 726 CA ILE A 48 2.032 -11.071 -1.817 1.00 16.66 C ATOM 727 C ILE A 48 2.646 -11.408 -0.470 1.00 16.66 C ATOM 728 O ILE A 48 1.952 -11.727 0.495 1.00 16.66 O ATOM 729 CB ILE A 48 1.479 -9.671 -1.885 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.429 -8.782 -2.647 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.237 -9.114 -0.484 1.00 25.00 C ATOM 732 CD1 ILE A 48 2.786 -9.381 -4.005 1.00 25.00 C ATOM 0 H ILE A 48 0.112 -11.790 -1.546 1.00 16.66 H new ATOM 0 HA ILE A 48 2.857 -11.193 -2.518 1.00 16.66 H new ATOM 0 HB ILE A 48 0.522 -9.700 -2.407 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.977 -7.800 -2.788 1.00 25.00 H new ATOM 0 HG13 ILE A 48 3.337 -8.633 -2.063 1.00 25.00 H new ATOM 0 HG21 ILE A 48 0.838 -8.102 -0.559 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.523 -9.748 0.041 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.177 -9.093 0.067 1.00 25.00 H new ATOM 0 HD11 ILE A 48 3.472 -8.715 -4.528 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.261 -10.351 -3.861 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.880 -9.506 -4.597 1.00 25.00 H new ATOM 744 N ASP A 49 3.970 -11.366 -0.446 1.00 25.00 N ATOM 745 CA ASP A 49 4.731 -11.698 0.743 1.00 25.00 C ATOM 746 C ASP A 49 5.517 -10.496 1.269 1.00 25.00 C ATOM 747 O ASP A 49 5.327 -10.081 2.412 1.00 25.00 O ATOM 748 CB ASP A 49 5.687 -12.829 0.390 1.00 25.00 C ATOM 749 CG ASP A 49 4.928 -14.149 0.286 1.00 25.00 C ATOM 750 OD1 ASP A 49 3.750 -14.160 0.603 1.00 50.00 O ATOM 751 OD2 ASP A 49 5.537 -15.129 -0.108 1.00 50.00 O ATOM 0 H ASP A 49 4.542 -11.102 -1.248 1.00 25.00 H new ATOM 0 HA ASP A 49 4.043 -12.001 1.532 1.00 25.00 H new ATOM 0 HB2 ASP A 49 6.185 -12.612 -0.555 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.465 -12.907 1.149 1.00 25.00 H new ATOM 756 N GLU A 50 6.398 -9.936 0.436 1.00 16.66 N ATOM 757 CA GLU A 50 7.191 -8.791 0.841 1.00 16.66 C ATOM 758 C GLU A 50 6.874 -7.621 -0.066 1.00 16.66 C ATOM 759 O GLU A 50 7.756 -7.087 -0.740 1.00 16.66 O ATOM 760 CB GLU A 50 8.684 -9.119 0.749 1.00 50.00 C ATOM 761 CG GLU A 50 8.974 -9.831 -0.575 1.00 50.00 C ATOM 762 CD GLU A 50 8.543 -11.292 -0.494 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.390 -11.783 0.611 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.371 -11.896 -1.540 1.00 50.00 O ATOM 0 H GLU A 50 6.574 -10.260 -0.515 1.00 16.66 H new ATOM 0 HA GLU A 50 6.950 -8.537 1.873 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.272 -8.204 0.818 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.980 -9.752 1.586 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.445 -9.333 -1.387 1.00 50.00 H new ATOM 0 HG3 GLU A 50 10.038 -9.770 -0.803 1.00 50.00 H new ATOM 771 N TYR A 51 5.611 -7.220 -0.083 1.00 16.66 N ATOM 772 CA TYR A 51 5.213 -6.108 -0.916 1.00 16.66 C ATOM 773 C TYR A 51 5.858 -4.850 -0.409 1.00 16.66 C ATOM 774 O TYR A 51 5.964 -4.634 0.798 1.00 16.66 O ATOM 775 CB TYR A 51 3.700 -5.904 -0.895 1.00 16.66 C ATOM 776 CG TYR A 51 3.405 -4.463 -1.249 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.355 -3.495 -0.239 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.195 -4.095 -2.583 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.090 -2.159 -0.561 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.932 -2.757 -2.904 1.00 16.66 C ATOM 781 CZ TYR A 51 2.878 -1.792 -1.896 1.00 16.66 C ATOM 782 OH TYR A 51 2.604 -0.481 -2.217 1.00 16.66 O ATOM 0 H TYR A 51 4.860 -7.643 0.462 1.00 16.66 H new ATOM 0 HA TYR A 51 5.528 -6.330 -1.936 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.217 -6.575 -1.606 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.299 -6.142 0.090 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.521 -3.779 0.790 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.236 -4.841 -3.363 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.049 -1.412 0.218 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.771 -2.471 -3.933 1.00 16.66 H new ATOM 0 HH TYR A 51 2.206 -0.031 -1.443 1.00 16.66 H new ATOM 792 N VAL A 52 6.261 -4.007 -1.334 1.00 16.66 N ATOM 793 CA VAL A 52 6.865 -2.753 -0.960 1.00 16.66 C ATOM 794 C VAL A 52 6.016 -1.614 -1.453 1.00 16.66 C ATOM 795 O VAL A 52 5.284 -1.738 -2.432 1.00 16.66 O ATOM 796 CB VAL A 52 8.276 -2.618 -1.494 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.927 -1.430 -0.761 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.043 -3.939 -1.238 1.00 50.00 C ATOM 0 H VAL A 52 6.182 -4.166 -2.338 1.00 16.66 H new ATOM 0 HA VAL A 52 6.925 -2.726 0.128 1.00 16.66 H new ATOM 0 HB VAL A 52 8.291 -2.433 -2.568 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.948 -1.298 -1.118 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.354 -0.524 -0.957 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.940 -1.627 0.311 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.060 -3.849 -1.620 1.00 50.00 H new ATOM 0 HG22 VAL A 52 9.074 -4.140 -0.167 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.536 -4.759 -1.747 1.00 50.00 H new ATOM 808 N CYS A 53 6.110 -0.510 -0.751 1.00 16.66 N ATOM 809 CA CYS A 53 5.357 0.640 -1.065 1.00 16.66 C ATOM 810 C CYS A 53 6.041 1.434 -2.125 1.00 16.66 C ATOM 811 O CYS A 53 7.250 1.328 -2.328 1.00 16.66 O ATOM 812 CB CYS A 53 5.189 1.489 0.179 1.00 16.66 C ATOM 813 SG CYS A 53 6.810 1.743 1.053 1.00 16.66 S ATOM 0 H CYS A 53 6.722 -0.402 0.058 1.00 16.66 H new ATOM 0 HA CYS A 53 4.379 0.332 -1.434 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.766 2.456 -0.093 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.481 1.010 0.855 1.00 16.66 H new ATOM 0 HG CYS A 53 6.858 2.948 1.537 1.00 16.66 H new ATOM 818 N PRO A 54 5.296 2.224 -2.798 1.00 16.66 N ATOM 819 CA PRO A 54 5.831 3.070 -3.867 1.00 16.66 C ATOM 820 C PRO A 54 6.510 4.294 -3.285 1.00 16.66 C ATOM 821 O PRO A 54 7.426 4.862 -3.878 1.00 16.66 O ATOM 822 CB PRO A 54 4.574 3.398 -4.627 1.00 16.66 C ATOM 823 CG PRO A 54 3.535 3.545 -3.586 1.00 16.66 C ATOM 824 CD PRO A 54 3.837 2.421 -2.618 1.00 16.66 C ATOM 0 HA PRO A 54 6.600 2.612 -4.489 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.688 4.315 -5.205 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.319 2.607 -5.332 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.591 4.519 -3.099 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.533 3.455 -4.005 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.588 2.691 -1.592 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.274 1.519 -2.856 1.00 16.66 H new ATOM 832 N GLN A 55 6.068 4.664 -2.091 1.00 16.66 N ATOM 833 CA GLN A 55 6.652 5.790 -1.386 1.00 16.66 C ATOM 834 C GLN A 55 8.036 5.398 -0.890 1.00 16.66 C ATOM 835 O GLN A 55 8.947 6.223 -0.826 1.00 16.66 O ATOM 836 CB GLN A 55 5.766 6.189 -0.202 1.00 16.66 C ATOM 837 CG GLN A 55 6.309 7.470 0.435 1.00 16.66 C ATOM 838 CD GLN A 55 5.512 7.803 1.693 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.379 6.963 2.584 1.00 50.00 O ATOM 840 NE2 GLN A 55 4.974 8.985 1.821 1.00 50.00 N ATOM 0 H GLN A 55 5.308 4.200 -1.593 1.00 16.66 H new ATOM 0 HA GLN A 55 6.731 6.642 -2.062 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.741 6.344 -0.538 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.742 5.386 0.535 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.363 7.344 0.684 1.00 16.66 H new ATOM 0 HG3 GLN A 55 6.246 8.295 -0.275 1.00 16.66 H new ATOM 0 HE21 GLN A 55 5.086 9.679 1.082 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.442 9.215 2.660 1.00 50.00 H new ATOM 849 N CYS A 56 8.175 4.120 -0.539 1.00 16.66 N ATOM 850 CA CYS A 56 9.445 3.605 -0.046 1.00 16.66 C ATOM 851 C CYS A 56 10.484 3.573 -1.161 1.00 16.66 C ATOM 852 O CYS A 56 11.659 3.860 -0.932 1.00 16.66 O ATOM 853 CB CYS A 56 9.277 2.188 0.510 1.00 16.66 C ATOM 854 SG CYS A 56 7.536 1.903 1.052 1.00 16.66 S ATOM 0 H CYS A 56 7.427 3.428 -0.588 1.00 16.66 H new ATOM 0 HA CYS A 56 9.782 4.271 0.748 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.550 1.458 -0.252 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.954 2.039 1.351 1.00 16.66 H new ATOM 0 HG CYS A 56 7.525 1.094 2.070 1.00 16.66 H new ATOM 859 N GLN A 57 10.050 3.212 -2.365 1.00 16.66 N ATOM 860 CA GLN A 57 10.969 3.141 -3.491 1.00 16.66 C ATOM 861 C GLN A 57 11.735 4.448 -3.608 1.00 16.66 C ATOM 862 O GLN A 57 12.922 4.454 -3.930 1.00 16.66 O ATOM 863 CB GLN A 57 10.205 2.862 -4.787 1.00 25.00 C ATOM 864 CG GLN A 57 9.618 1.450 -4.740 1.00 25.00 C ATOM 865 CD GLN A 57 8.816 1.176 -6.007 1.00 50.00 C ATOM 866 OE1 GLN A 57 8.379 2.108 -6.681 1.00 50.00 O ATOM 867 NE2 GLN A 57 8.598 -0.058 -6.374 1.00 50.00 N ATOM 0 H GLN A 57 9.084 2.968 -2.582 1.00 16.66 H new ATOM 0 HA GLN A 57 11.672 2.326 -3.322 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.408 3.594 -4.917 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.872 2.962 -5.643 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.419 0.717 -4.641 1.00 25.00 H new ATOM 0 HG3 GLN A 57 8.978 1.342 -3.864 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.962 -0.829 -5.813 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.064 -0.251 -7.221 1.00 50.00 H new ATOM 876 N SER A 58 11.056 5.551 -3.320 1.00 25.00 N ATOM 877 CA SER A 58 11.698 6.853 -3.369 1.00 25.00 C ATOM 878 C SER A 58 12.598 7.023 -2.149 1.00 25.00 C ATOM 879 O SER A 58 13.658 7.645 -2.225 1.00 25.00 O ATOM 880 CB SER A 58 10.643 7.959 -3.389 1.00 50.00 C ATOM 881 OG SER A 58 9.975 7.994 -2.133 1.00 50.00 O ATOM 0 H SER A 58 10.072 5.569 -3.053 1.00 25.00 H new ATOM 0 HA SER A 58 12.298 6.921 -4.277 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.112 8.922 -3.591 1.00 50.00 H new ATOM 0 HB3 SER A 58 9.926 7.779 -4.190 1.00 50.00 H new ATOM 0 HG SER A 58 9.638 7.100 -1.917 1.00 50.00 H new ATOM 887 N THR A 59 12.164 6.453 -1.025 1.00 50.00 N ATOM 888 CA THR A 59 12.933 6.534 0.213 1.00 50.00 C ATOM 889 C THR A 59 14.164 5.638 0.139 1.00 50.00 C ATOM 890 O THR A 59 15.275 6.072 0.444 1.00 50.00 O ATOM 891 CB THR A 59 12.063 6.109 1.398 1.00 50.00 C ATOM 892 OG1 THR A 59 10.843 6.839 1.374 1.00 50.00 O ATOM 893 CG2 THR A 59 12.801 6.391 2.707 1.00 50.00 C ATOM 0 H THR A 59 11.290 5.934 -0.948 1.00 50.00 H new ATOM 0 HA THR A 59 13.256 7.566 0.350 1.00 50.00 H new ATOM 0 HB THR A 59 11.852 5.042 1.327 1.00 50.00 H new ATOM 0 HG1 THR A 59 10.271 6.497 0.656 1.00 50.00 H new ATOM 0 HG21 THR A 59 12.178 6.087 3.548 1.00 50.00 H new ATOM 0 HG22 THR A 59 13.736 5.830 2.726 1.00 50.00 H new ATOM 0 HG23 THR A 59 13.016 7.457 2.781 1.00 50.00 H new ATOM 901 N GLU A 60 13.962 4.385 -0.272 1.00 50.00 N ATOM 902 CA GLU A 60 15.069 3.440 -0.385 1.00 50.00 C ATOM 903 C GLU A 60 15.746 3.225 0.966 1.00 50.00 C ATOM 904 O GLU A 60 16.639 2.388 1.095 1.00 50.00 O ATOM 905 CB GLU A 60 16.094 3.957 -1.395 1.00 50.00 C ATOM 906 CG GLU A 60 15.398 4.215 -2.731 1.00 50.00 C ATOM 907 CD GLU A 60 16.423 4.631 -3.781 1.00 50.00 C ATOM 908 OE1 GLU A 60 17.564 4.850 -3.413 1.00 50.00 O ATOM 909 OE2 GLU A 60 16.050 4.724 -4.939 1.00 50.00 O ATOM 0 H GLU A 60 13.051 4.006 -0.529 1.00 50.00 H new ATOM 0 HA GLU A 60 14.667 2.486 -0.726 1.00 50.00 H new ATOM 0 HB2 GLU A 60 16.553 4.875 -1.028 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.895 3.229 -1.523 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.875 3.316 -3.058 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.647 4.996 -2.614 1.00 50.00 H new ATOM 916 N ASP A 61 15.319 3.985 1.970 1.00 50.00 N ATOM 917 CA ASP A 61 15.894 3.865 3.306 1.00 50.00 C ATOM 918 C ASP A 61 17.407 4.068 3.262 1.00 50.00 C ATOM 919 O ASP A 61 18.163 3.298 3.852 1.00 50.00 O ATOM 920 CB ASP A 61 15.579 2.486 3.891 1.00 50.00 C ATOM 921 CG ASP A 61 14.076 2.341 4.098 1.00 50.00 C ATOM 922 OD1 ASP A 61 13.391 3.348 4.048 1.00 50.00 O ATOM 923 OD2 ASP A 61 13.632 1.223 4.304 1.00 50.00 O ATOM 0 H ASP A 61 14.582 4.686 1.886 1.00 50.00 H new ATOM 0 HA ASP A 61 15.454 4.636 3.938 1.00 50.00 H new ATOM 0 HB2 ASP A 61 15.939 1.706 3.220 1.00 50.00 H new ATOM 0 HB3 ASP A 61 16.100 2.356 4.840 1.00 50.00 H new ATOM 928 N ALA A 62 17.840 5.111 2.558 1.00 50.00 N ATOM 929 CA ALA A 62 19.265 5.408 2.443 1.00 50.00 C ATOM 930 C ALA A 62 19.500 6.915 2.443 1.00 50.00 C ATOM 931 O ALA A 62 20.332 7.365 1.674 1.00 0.00 O ATOM 932 CB ALA A 62 19.824 4.803 1.154 1.00 50.00 C ATOM 933 OXT ALA A 62 18.842 7.596 3.212 1.00 0.00 O ATOM 0 H ALA A 62 17.230 5.760 2.062 1.00 50.00 H new ATOM 0 HA ALA A 62 19.777 4.971 3.300 1.00 50.00 H new ATOM 0 HB1 ALA A 62 20.887 5.030 1.077 1.00 50.00 H new ATOM 0 HB2 ALA A 62 19.684 3.722 1.169 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.300 5.225 0.297 1.00 50.00 H new TER 939 ALA A 62