USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 2 HIS : no HD1:sc= -0.024 X(o=-0.024,f=-0.025) USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0187) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= -0.0001 (180deg=-0.0551) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0053 USER MOD Single : A 16 ASN : amide:sc= 0.0575 K(o=0.058,f=-0.7) USER MOD Single : A 22 MET CE :methyl 174:sc= 0 (180deg=-0.0471) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.623 K(o=0.62,f=-3.5!) USER MOD Single : A 30 SER OG : rot 60:sc= 0.234 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 156:sc= -0.0312 (180deg=-0.856) USER MOD Single : A 37 GLN : amide:sc= 0.583 K(o=0.58,f=-1.2) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0609 USER MOD Single : A 46 THR OG1 : rot -84:sc= 0.0939 USER MOD Single : A 48 ASN : amide:sc=-0.00673 X(o=-0.0067,f=-0.0047) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -10.627 -11.715 -10.652 1.00 0.00 N ATOM 15 CA HIS A 2 -9.831 -12.315 -9.590 1.00 0.00 C ATOM 16 C HIS A 2 -8.658 -11.388 -9.272 1.00 0.00 C ATOM 17 O HIS A 2 -8.012 -10.878 -10.184 1.00 0.00 O ATOM 18 CB HIS A 2 -9.361 -13.704 -10.045 1.00 0.00 C ATOM 19 CG HIS A 2 -8.539 -14.472 -9.037 1.00 0.00 C ATOM 20 ND1 HIS A 2 -7.726 -15.530 -9.412 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.387 -14.370 -7.674 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.134 -15.997 -8.300 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.495 -15.328 -7.204 1.00 0.00 N ATOM 0 HA HIS A 2 -10.418 -12.442 -8.680 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.237 -14.299 -10.303 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.774 -13.590 -10.956 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.892 -13.645 -7.053 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.441 -16.825 -8.294 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.188 -15.483 -6.244 1.00 0.00 H new ATOM 31 N LEU A 3 -8.373 -11.179 -7.983 1.00 0.00 N ATOM 32 CA LEU A 3 -7.309 -10.301 -7.527 1.00 0.00 C ATOM 33 C LEU A 3 -6.026 -11.122 -7.441 1.00 0.00 C ATOM 34 O LEU A 3 -5.698 -11.674 -6.393 1.00 0.00 O ATOM 35 CB LEU A 3 -7.674 -9.703 -6.161 1.00 0.00 C ATOM 36 CG LEU A 3 -8.982 -8.899 -6.155 1.00 0.00 C ATOM 37 CD1 LEU A 3 -9.191 -8.337 -4.744 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.960 -7.755 -7.175 1.00 0.00 C ATOM 0 H LEU A 3 -8.886 -11.624 -7.222 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.167 -9.473 -8.222 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.754 -10.510 -5.433 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.861 -9.056 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.801 -9.560 -6.437 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.116 -7.761 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.253 -9.159 -4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.353 -7.691 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.905 -7.214 -7.135 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.142 -7.074 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.817 -8.163 -8.176 1.00 0.00 H new ATOM 50 N VAL A 4 -5.308 -11.198 -8.567 1.00 0.00 N ATOM 51 CA VAL A 4 -4.079 -11.973 -8.685 1.00 0.00 C ATOM 52 C VAL A 4 -2.894 -11.074 -8.355 1.00 0.00 C ATOM 53 O VAL A 4 -2.902 -9.896 -8.707 1.00 0.00 O ATOM 54 CB VAL A 4 -3.952 -12.608 -10.082 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.154 -13.515 -10.367 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.792 -11.574 -11.205 1.00 0.00 C ATOM 0 H VAL A 4 -5.571 -10.717 -9.427 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.099 -12.799 -7.975 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.037 -13.201 -10.070 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.050 -13.957 -11.358 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.197 -14.307 -9.620 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.071 -12.927 -10.326 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.708 -12.087 -12.163 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.661 -10.917 -11.221 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.893 -10.983 -11.030 1.00 0.00 H new ATOM 66 N LYS A 5 -1.888 -11.629 -7.669 1.00 0.00 N ATOM 67 CA LYS A 5 -0.740 -10.874 -7.190 1.00 0.00 C ATOM 68 C LYS A 5 0.042 -10.326 -8.386 1.00 0.00 C ATOM 69 O LYS A 5 0.416 -11.082 -9.282 1.00 0.00 O ATOM 70 CB LYS A 5 0.122 -11.754 -6.264 1.00 0.00 C ATOM 71 CG LYS A 5 0.690 -10.990 -5.057 1.00 0.00 C ATOM 72 CD LYS A 5 1.794 -9.990 -5.419 1.00 0.00 C ATOM 73 CE LYS A 5 2.210 -9.197 -4.177 1.00 0.00 C ATOM 74 NZ LYS A 5 3.176 -8.140 -4.517 1.00 0.00 N ATOM 0 H LYS A 5 -1.854 -12.621 -7.433 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.068 -10.021 -6.596 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.478 -12.590 -5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.946 -12.176 -6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.122 -10.457 -4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.085 -11.708 -4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.655 -10.519 -5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.440 -9.309 -6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.329 -8.752 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.649 -9.872 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.516 -7.687 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.981 -8.556 -5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.715 -7.429 -5.119 1.00 0.00 H new ATOM 88 N CYS A 6 0.264 -9.007 -8.395 1.00 0.00 N ATOM 89 CA CYS A 6 0.992 -8.287 -9.432 1.00 0.00 C ATOM 90 C CYS A 6 2.346 -8.941 -9.713 1.00 0.00 C ATOM 91 O CYS A 6 3.084 -9.259 -8.780 1.00 0.00 O ATOM 92 CB CYS A 6 1.213 -6.843 -8.972 1.00 0.00 C ATOM 93 SG CYS A 6 -0.293 -5.904 -8.632 1.00 0.00 S ATOM 0 H CYS A 6 -0.072 -8.395 -7.652 1.00 0.00 H new ATOM 0 HA CYS A 6 0.405 -8.311 -10.350 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.825 -6.856 -8.070 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.784 -6.318 -9.738 1.00 0.00 H new ATOM 98 N ALA A 7 2.673 -9.130 -10.998 1.00 0.00 N ATOM 99 CA ALA A 7 3.971 -9.640 -11.428 1.00 0.00 C ATOM 100 C ALA A 7 5.067 -8.642 -11.045 1.00 0.00 C ATOM 101 O ALA A 7 4.766 -7.495 -10.743 1.00 0.00 O ATOM 102 CB ALA A 7 3.951 -9.876 -12.940 1.00 0.00 C ATOM 0 H ALA A 7 2.036 -8.930 -11.770 1.00 0.00 H new ATOM 0 HA ALA A 7 4.180 -10.588 -10.932 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.920 -10.257 -13.262 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.176 -10.603 -13.185 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.742 -8.937 -13.452 1.00 0.00 H new ATOM 108 N GLU A 8 6.334 -9.065 -11.050 1.00 0.00 N ATOM 109 CA GLU A 8 7.462 -8.250 -10.604 1.00 0.00 C ATOM 110 C GLU A 8 7.553 -6.860 -11.244 1.00 0.00 C ATOM 111 O GLU A 8 7.872 -5.894 -10.554 1.00 0.00 O ATOM 112 CB GLU A 8 8.780 -9.022 -10.720 1.00 0.00 C ATOM 113 CG GLU A 8 9.283 -9.273 -12.151 1.00 0.00 C ATOM 114 CD GLU A 8 8.318 -10.114 -12.983 1.00 0.00 C ATOM 115 OE1 GLU A 8 8.306 -11.345 -12.771 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.599 -9.509 -13.808 1.00 0.00 O ATOM 0 H GLU A 8 6.606 -9.995 -11.368 1.00 0.00 H new ATOM 0 HA GLU A 8 7.267 -8.046 -9.551 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.549 -8.475 -10.175 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.661 -9.985 -10.223 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.443 -8.316 -12.647 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.250 -9.775 -12.108 1.00 0.00 H new ATOM 123 N LYS A 9 7.268 -6.745 -12.546 1.00 0.00 N ATOM 124 CA LYS A 9 7.220 -5.458 -13.236 1.00 0.00 C ATOM 125 C LYS A 9 6.204 -4.513 -12.581 1.00 0.00 C ATOM 126 O LYS A 9 6.413 -3.302 -12.551 1.00 0.00 O ATOM 127 CB LYS A 9 6.859 -5.682 -14.710 1.00 0.00 C ATOM 128 CG LYS A 9 8.002 -6.372 -15.469 1.00 0.00 C ATOM 129 CD LYS A 9 7.656 -6.625 -16.942 1.00 0.00 C ATOM 130 CE LYS A 9 6.556 -7.679 -17.112 1.00 0.00 C ATOM 131 NZ LYS A 9 6.355 -8.014 -18.532 1.00 0.00 N ATOM 0 H LYS A 9 7.065 -7.543 -13.148 1.00 0.00 H new ATOM 0 HA LYS A 9 8.202 -4.991 -13.166 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.957 -6.290 -14.777 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.634 -4.725 -15.180 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.899 -5.755 -15.410 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.235 -7.320 -14.985 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.334 -5.691 -17.402 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.551 -6.950 -17.472 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.822 -8.579 -16.557 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.623 -7.307 -16.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.605 -8.729 -18.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.078 -7.159 -19.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.240 -8.391 -18.928 1.00 0.00 H new ATOM 145 N GLU A 10 5.108 -5.079 -12.066 1.00 0.00 N ATOM 146 CA GLU A 10 3.975 -4.375 -11.494 1.00 0.00 C ATOM 147 C GLU A 10 3.990 -4.340 -9.963 1.00 0.00 C ATOM 148 O GLU A 10 3.300 -3.495 -9.401 1.00 0.00 O ATOM 149 CB GLU A 10 2.691 -5.072 -11.944 1.00 0.00 C ATOM 150 CG GLU A 10 2.452 -4.981 -13.456 1.00 0.00 C ATOM 151 CD GLU A 10 1.173 -5.706 -13.882 1.00 0.00 C ATOM 152 OE1 GLU A 10 0.769 -6.644 -13.160 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.623 -5.312 -14.933 1.00 0.00 O ATOM 0 H GLU A 10 4.989 -6.092 -12.039 1.00 0.00 H new ATOM 0 HA GLU A 10 4.031 -3.344 -11.843 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.733 -6.121 -11.652 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.843 -4.630 -11.421 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.389 -3.933 -13.750 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.304 -5.410 -13.984 1.00 0.00 H new ATOM 160 N LYS A 11 4.724 -5.223 -9.266 1.00 0.00 N ATOM 161 CA LYS A 11 4.658 -5.267 -7.805 1.00 0.00 C ATOM 162 C LYS A 11 5.150 -3.963 -7.170 1.00 0.00 C ATOM 163 O LYS A 11 4.807 -3.661 -6.029 1.00 0.00 O ATOM 164 CB LYS A 11 5.376 -6.503 -7.238 1.00 0.00 C ATOM 165 CG LYS A 11 6.902 -6.354 -7.156 1.00 0.00 C ATOM 166 CD LYS A 11 7.587 -7.626 -6.632 1.00 0.00 C ATOM 167 CE LYS A 11 7.167 -8.025 -5.212 1.00 0.00 C ATOM 168 NZ LYS A 11 7.370 -6.936 -4.241 1.00 0.00 N ATOM 0 H LYS A 11 5.358 -5.903 -9.686 1.00 0.00 H new ATOM 0 HA LYS A 11 3.607 -5.365 -7.534 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.987 -6.711 -6.241 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.138 -7.366 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.295 -6.114 -8.144 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.148 -5.517 -6.503 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.365 -8.450 -7.310 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.667 -7.478 -6.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.116 -8.315 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.738 -8.899 -4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.169 -7.284 -3.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.355 -6.606 -4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.730 -6.148 -4.465 1.00 0.00 H new ATOM 182 N THR A 12 5.943 -3.192 -7.922 1.00 0.00 N ATOM 183 CA THR A 12 6.478 -1.904 -7.514 1.00 0.00 C ATOM 184 C THR A 12 5.405 -0.813 -7.519 1.00 0.00 C ATOM 185 O THR A 12 5.577 0.200 -6.843 1.00 0.00 O ATOM 186 CB THR A 12 7.610 -1.512 -8.464 1.00 0.00 C ATOM 187 OG1 THR A 12 7.151 -1.564 -9.800 1.00 0.00 O ATOM 188 CG2 THR A 12 8.822 -2.437 -8.305 1.00 0.00 C ATOM 0 H THR A 12 6.235 -3.463 -8.861 1.00 0.00 H new ATOM 0 HA THR A 12 6.849 -1.998 -6.493 1.00 0.00 H new ATOM 0 HB THR A 12 7.921 -0.497 -8.215 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.878 -1.311 -10.406 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.607 -2.129 -8.995 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.194 -2.377 -7.282 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.528 -3.463 -8.524 1.00 0.00 H new ATOM 196 N PHE A 13 4.312 -1.014 -8.271 1.00 0.00 N ATOM 197 CA PHE A 13 3.191 -0.089 -8.392 1.00 0.00 C ATOM 198 C PHE A 13 2.672 0.376 -7.027 1.00 0.00 C ATOM 199 O PHE A 13 2.147 1.481 -6.921 1.00 0.00 O ATOM 200 CB PHE A 13 2.071 -0.765 -9.194 1.00 0.00 C ATOM 201 CG PHE A 13 0.856 0.110 -9.414 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.892 1.134 -10.376 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.303 -0.087 -8.643 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.199 2.012 -10.507 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.381 0.805 -8.754 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.327 1.859 -9.682 1.00 0.00 C ATOM 0 H PHE A 13 4.187 -1.858 -8.829 1.00 0.00 H new ATOM 0 HA PHE A 13 3.538 0.803 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.466 -1.071 -10.163 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.763 -1.672 -8.674 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.756 1.247 -11.014 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.364 -0.925 -7.965 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.170 2.804 -11.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.251 0.681 -8.127 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.152 2.551 -9.761 1.00 0.00 H new ATOM 216 N CYS A 14 2.832 -0.453 -5.990 1.00 0.00 N ATOM 217 CA CYS A 14 2.493 -0.122 -4.615 1.00 0.00 C ATOM 218 C CYS A 14 3.686 -0.501 -3.751 1.00 0.00 C ATOM 219 O CYS A 14 4.160 -1.634 -3.808 1.00 0.00 O ATOM 220 CB CYS A 14 1.208 -0.840 -4.204 1.00 0.00 C ATOM 221 SG CYS A 14 -0.254 -0.210 -5.068 1.00 0.00 S ATOM 0 H CYS A 14 3.211 -1.394 -6.093 1.00 0.00 H new ATOM 0 HA CYS A 14 2.294 0.943 -4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.312 -1.906 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.064 -0.731 -3.129 1.00 0.00 H new ATOM 226 N VAL A 15 4.170 0.467 -2.967 1.00 0.00 N ATOM 227 CA VAL A 15 5.374 0.339 -2.163 1.00 0.00 C ATOM 228 C VAL A 15 5.038 0.111 -0.683 1.00 0.00 C ATOM 229 O VAL A 15 3.896 -0.198 -0.340 1.00 0.00 O ATOM 230 CB VAL A 15 6.262 1.573 -2.418 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.612 1.712 -3.906 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.611 2.876 -1.946 1.00 0.00 C ATOM 0 H VAL A 15 3.721 1.378 -2.877 1.00 0.00 H new ATOM 0 HA VAL A 15 5.938 -0.546 -2.457 1.00 0.00 H new ATOM 0 HB VAL A 15 7.169 1.408 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.239 2.592 -4.052 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.150 0.824 -4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.696 1.819 -4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.280 3.712 -2.150 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.671 3.026 -2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.418 2.819 -0.875 1.00 0.00 H new ATOM 242 N ASN A 16 6.053 0.249 0.183 1.00 0.00 N ATOM 243 CA ASN A 16 5.972 0.084 1.630 1.00 0.00 C ATOM 244 C ASN A 16 5.235 -1.201 2.010 1.00 0.00 C ATOM 245 O ASN A 16 4.315 -1.188 2.825 1.00 0.00 O ATOM 246 CB ASN A 16 5.378 1.342 2.282 1.00 0.00 C ATOM 247 CG ASN A 16 6.288 2.558 2.099 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.460 2.519 2.463 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.757 3.647 1.542 1.00 0.00 N ATOM 0 H ASN A 16 6.994 0.490 -0.128 1.00 0.00 H new ATOM 0 HA ASN A 16 6.981 -0.030 2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.401 1.550 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.222 1.161 3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.328 4.481 1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.779 3.646 1.251 1.00 0.00 H new ATOM 256 N GLY A 17 5.663 -2.313 1.400 1.00 0.00 N ATOM 257 CA GLY A 17 5.184 -3.659 1.674 1.00 0.00 C ATOM 258 C GLY A 17 3.690 -3.820 1.368 1.00 0.00 C ATOM 259 O GLY A 17 3.085 -4.766 1.868 1.00 0.00 O ATOM 0 H GLY A 17 6.380 -2.291 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.753 -4.373 1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.366 -3.901 2.721 1.00 0.00 H new ATOM 263 N GLY A 18 3.081 -2.941 0.560 1.00 0.00 N ATOM 264 CA GLY A 18 1.687 -3.101 0.176 1.00 0.00 C ATOM 265 C GLY A 18 1.556 -4.250 -0.821 1.00 0.00 C ATOM 266 O GLY A 18 2.230 -4.238 -1.851 1.00 0.00 O ATOM 0 H GLY A 18 3.536 -2.118 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.078 -3.300 1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.314 -2.178 -0.267 1.00 0.00 H new ATOM 270 N GLU A 19 0.702 -5.242 -0.527 1.00 0.00 N ATOM 271 CA GLU A 19 0.557 -6.407 -1.391 1.00 0.00 C ATOM 272 C GLU A 19 -0.339 -6.023 -2.568 1.00 0.00 C ATOM 273 O GLU A 19 -1.547 -5.852 -2.411 1.00 0.00 O ATOM 274 CB GLU A 19 0.042 -7.642 -0.636 1.00 0.00 C ATOM 275 CG GLU A 19 1.040 -8.210 0.385 1.00 0.00 C ATOM 276 CD GLU A 19 1.196 -7.377 1.658 1.00 0.00 C ATOM 277 OE1 GLU A 19 0.259 -6.615 1.984 1.00 0.00 O ATOM 278 OE2 GLU A 19 2.259 -7.531 2.298 1.00 0.00 O ATOM 0 H GLU A 19 0.106 -5.254 0.301 1.00 0.00 H new ATOM 0 HA GLU A 19 1.537 -6.701 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.882 -7.381 -0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.206 -8.420 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.723 -9.216 0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.015 -8.303 -0.094 1.00 0.00 H new ATOM 285 N CYS A 20 0.287 -5.869 -3.739 1.00 0.00 N ATOM 286 CA CYS A 20 -0.330 -5.423 -4.977 1.00 0.00 C ATOM 287 C CYS A 20 -1.077 -6.569 -5.648 1.00 0.00 C ATOM 288 O CYS A 20 -0.524 -7.658 -5.792 1.00 0.00 O ATOM 289 CB CYS A 20 0.785 -4.906 -5.903 1.00 0.00 C ATOM 290 SG CYS A 20 0.369 -4.281 -7.561 1.00 0.00 S ATOM 0 H CYS A 20 1.283 -6.063 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.051 -4.632 -4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.301 -4.105 -5.374 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.502 -5.717 -6.032 1.00 0.00 H new ATOM 295 N PHE A 21 -2.323 -6.314 -6.065 1.00 0.00 N ATOM 296 CA PHE A 21 -3.132 -7.245 -6.840 1.00 0.00 C ATOM 297 C PHE A 21 -3.668 -6.515 -8.067 1.00 0.00 C ATOM 298 O PHE A 21 -3.635 -5.286 -8.127 1.00 0.00 O ATOM 299 CB PHE A 21 -4.288 -7.846 -6.037 1.00 0.00 C ATOM 300 CG PHE A 21 -3.871 -8.464 -4.725 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.384 -9.782 -4.690 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.959 -7.716 -3.540 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.917 -10.327 -3.483 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.473 -8.251 -2.338 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.946 -9.555 -2.307 1.00 0.00 C ATOM 0 H PHE A 21 -2.801 -5.435 -5.866 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.496 -8.081 -7.131 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.024 -7.066 -5.841 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.781 -8.605 -6.644 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.369 -10.376 -5.592 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.400 -6.730 -3.554 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.536 -11.337 -3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.503 -7.661 -1.434 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.564 -9.963 -1.383 1.00 0.00 H new ATOM 315 N MET A 22 -4.157 -7.286 -9.041 1.00 0.00 N ATOM 316 CA MET A 22 -4.674 -6.776 -10.298 1.00 0.00 C ATOM 317 C MET A 22 -5.939 -7.549 -10.665 1.00 0.00 C ATOM 318 O MET A 22 -6.007 -8.759 -10.449 1.00 0.00 O ATOM 319 CB MET A 22 -3.581 -6.879 -11.364 1.00 0.00 C ATOM 320 CG MET A 22 -3.982 -6.209 -12.682 1.00 0.00 C ATOM 321 SD MET A 22 -2.631 -6.036 -13.878 1.00 0.00 S ATOM 322 CE MET A 22 -2.262 -7.774 -14.222 1.00 0.00 C ATOM 0 H MET A 22 -4.202 -8.302 -8.969 1.00 0.00 H new ATOM 0 HA MET A 22 -4.949 -5.724 -10.217 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.667 -6.418 -10.989 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.355 -7.929 -11.548 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.784 -6.788 -13.140 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.387 -5.221 -12.464 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.523 -7.838 -15.021 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.866 -8.247 -13.323 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.174 -8.286 -14.529 1.00 0.00 H new ATOM 332 N VAL A 23 -6.936 -6.836 -11.205 1.00 0.00 N ATOM 333 CA VAL A 23 -8.233 -7.386 -11.568 1.00 0.00 C ATOM 334 C VAL A 23 -8.082 -8.196 -12.857 1.00 0.00 C ATOM 335 O VAL A 23 -8.136 -7.646 -13.956 1.00 0.00 O ATOM 336 CB VAL A 23 -9.264 -6.247 -11.706 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.647 -6.788 -12.095 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.419 -5.477 -10.387 1.00 0.00 C ATOM 0 H VAL A 23 -6.854 -5.839 -11.403 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.600 -8.055 -10.790 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.889 -5.585 -12.487 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.350 -5.960 -12.184 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.578 -7.310 -13.050 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.996 -7.479 -11.328 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.152 -4.680 -10.515 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.756 -6.158 -9.605 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.459 -5.045 -10.103 1.00 0.00 H new ATOM 348 N LYS A 24 -7.896 -9.511 -12.714 1.00 0.00 N ATOM 349 CA LYS A 24 -7.800 -10.451 -13.807 1.00 0.00 C ATOM 350 C LYS A 24 -9.213 -10.653 -14.354 1.00 0.00 C ATOM 351 O LYS A 24 -9.997 -11.427 -13.805 1.00 0.00 O ATOM 352 CB LYS A 24 -7.143 -11.737 -13.276 1.00 0.00 C ATOM 353 CG LYS A 24 -6.629 -12.694 -14.359 1.00 0.00 C ATOM 354 CD LYS A 24 -7.727 -13.416 -15.145 1.00 0.00 C ATOM 355 CE LYS A 24 -8.529 -14.399 -14.284 1.00 0.00 C ATOM 356 NZ LYS A 24 -9.522 -15.125 -15.092 1.00 0.00 N ATOM 0 H LYS A 24 -7.807 -9.954 -11.799 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.177 -10.100 -14.629 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.310 -11.462 -12.630 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.866 -12.268 -12.656 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.010 -12.132 -15.058 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.985 -13.439 -13.891 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.406 -12.678 -15.573 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.276 -13.955 -15.978 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.851 -15.110 -13.811 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.033 -13.858 -13.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.050 -15.783 -14.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.182 -14.446 -15.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.037 -15.659 -15.841 1.00 0.00 H new ATOM 370 N ASP A 25 -9.522 -9.938 -15.441 1.00 0.00 N ATOM 371 CA ASP A 25 -10.766 -10.051 -16.183 1.00 0.00 C ATOM 372 C ASP A 25 -10.521 -9.524 -17.595 1.00 0.00 C ATOM 373 O ASP A 25 -9.792 -8.546 -17.763 1.00 0.00 O ATOM 374 CB ASP A 25 -11.871 -9.246 -15.491 1.00 0.00 C ATOM 375 CG ASP A 25 -13.241 -9.549 -16.088 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.594 -8.872 -17.078 1.00 0.00 O ATOM 377 OD2 ASP A 25 -13.908 -10.456 -15.545 1.00 0.00 O ATOM 0 H ASP A 25 -8.887 -9.244 -15.835 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.090 -11.091 -16.224 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.878 -9.477 -14.426 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.660 -8.181 -15.585 1.00 0.00 H new ATOM 382 N LEU A 26 -11.129 -10.163 -18.601 1.00 0.00 N ATOM 383 CA LEU A 26 -11.009 -9.766 -19.998 1.00 0.00 C ATOM 384 C LEU A 26 -11.948 -8.585 -20.265 1.00 0.00 C ATOM 385 O LEU A 26 -12.933 -8.704 -20.990 1.00 0.00 O ATOM 386 CB LEU A 26 -11.297 -10.986 -20.887 1.00 0.00 C ATOM 387 CG LEU A 26 -11.031 -10.772 -22.389 1.00 0.00 C ATOM 388 CD1 LEU A 26 -9.551 -10.493 -22.684 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.465 -12.028 -23.153 1.00 0.00 C ATOM 0 H LEU A 26 -11.724 -10.979 -18.460 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.000 -9.428 -20.233 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.688 -11.821 -20.541 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.340 -11.275 -20.755 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.602 -9.900 -22.708 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.414 -10.349 -23.756 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.238 -9.593 -22.154 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.948 -11.338 -22.352 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.281 -11.888 -24.218 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.895 -12.886 -22.796 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.528 -12.205 -22.989 1.00 0.00 H new ATOM 401 N SER A 27 -11.636 -7.440 -19.648 1.00 0.00 N ATOM 402 CA SER A 27 -12.371 -6.195 -19.800 1.00 0.00 C ATOM 403 C SER A 27 -11.424 -5.014 -19.598 1.00 0.00 C ATOM 404 O SER A 27 -11.306 -4.151 -20.466 1.00 0.00 O ATOM 405 CB SER A 27 -13.549 -6.160 -18.818 1.00 0.00 C ATOM 406 OG SER A 27 -14.272 -4.956 -18.960 1.00 0.00 O ATOM 0 H SER A 27 -10.842 -7.359 -19.013 1.00 0.00 H new ATOM 0 HA SER A 27 -12.782 -6.126 -20.807 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.207 -7.010 -18.999 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.182 -6.253 -17.796 1.00 0.00 H new ATOM 0 HG SER A 27 -15.022 -4.948 -18.329 1.00 0.00 H new ATOM 412 N ASN A 28 -10.761 -4.986 -18.438 1.00 0.00 N ATOM 413 CA ASN A 28 -9.893 -3.898 -18.015 1.00 0.00 C ATOM 414 C ASN A 28 -8.454 -4.152 -18.478 1.00 0.00 C ATOM 415 O ASN A 28 -8.059 -5.310 -18.614 1.00 0.00 O ATOM 416 CB ASN A 28 -9.963 -3.756 -16.489 1.00 0.00 C ATOM 417 CG ASN A 28 -9.250 -4.893 -15.760 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.109 -4.738 -15.332 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.921 -6.037 -15.621 1.00 0.00 N ATOM 0 H ASN A 28 -10.819 -5.741 -17.755 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.229 -2.967 -18.471 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.518 -2.805 -16.195 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.007 -3.728 -16.178 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.488 -6.827 -15.143 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.867 -6.122 -15.992 1.00 0.00 H new ATOM 426 N PRO A 29 -7.656 -3.096 -18.712 1.00 0.00 N ATOM 427 CA PRO A 29 -6.257 -3.233 -19.082 1.00 0.00 C ATOM 428 C PRO A 29 -5.428 -3.741 -17.898 1.00 0.00 C ATOM 429 O PRO A 29 -4.761 -4.767 -18.018 1.00 0.00 O ATOM 430 CB PRO A 29 -5.818 -1.847 -19.563 1.00 0.00 C ATOM 431 CG PRO A 29 -6.768 -0.883 -18.851 1.00 0.00 C ATOM 432 CD PRO A 29 -8.054 -1.697 -18.693 1.00 0.00 C ATOM 0 HA PRO A 29 -6.108 -3.971 -19.870 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.779 -1.646 -19.303 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.899 -1.758 -20.646 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.371 -0.569 -17.886 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.935 0.021 -19.437 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.559 -1.449 -17.759 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.753 -1.481 -19.501 1.00 0.00 H new ATOM 440 N SER A 30 -5.466 -3.029 -16.763 1.00 0.00 N ATOM 441 CA SER A 30 -4.676 -3.346 -15.582 1.00 0.00 C ATOM 442 C SER A 30 -5.167 -2.524 -14.387 1.00 0.00 C ATOM 443 O SER A 30 -4.419 -1.715 -13.840 1.00 0.00 O ATOM 444 CB SER A 30 -3.182 -3.098 -15.862 1.00 0.00 C ATOM 445 OG SER A 30 -2.961 -1.757 -16.248 1.00 0.00 O ATOM 0 H SER A 30 -6.057 -2.206 -16.646 1.00 0.00 H new ATOM 0 HA SER A 30 -4.799 -4.401 -15.337 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.597 -3.326 -14.971 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.838 -3.769 -16.649 1.00 0.00 H new ATOM 0 HG SER A 30 -3.253 -1.158 -15.530 1.00 0.00 H new ATOM 451 N ARG A 31 -6.424 -2.728 -13.974 1.00 0.00 N ATOM 452 CA ARG A 31 -6.966 -2.086 -12.783 1.00 0.00 C ATOM 453 C ARG A 31 -6.330 -2.730 -11.553 1.00 0.00 C ATOM 454 O ARG A 31 -6.511 -3.923 -11.319 1.00 0.00 O ATOM 455 CB ARG A 31 -8.492 -2.214 -12.739 1.00 0.00 C ATOM 456 CG ARG A 31 -9.155 -1.211 -13.688 1.00 0.00 C ATOM 457 CD ARG A 31 -10.673 -1.420 -13.734 1.00 0.00 C ATOM 458 NE ARG A 31 -11.294 -1.248 -12.414 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.556 -0.070 -11.822 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.260 1.090 -12.425 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.123 -0.055 -10.608 1.00 0.00 N ATOM 0 H ARG A 31 -7.084 -3.338 -14.455 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.732 -1.022 -12.802 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.783 -3.228 -13.014 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.845 -2.046 -11.722 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.934 -0.195 -13.361 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.738 -1.322 -14.689 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.115 -0.714 -14.437 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.890 -2.420 -14.109 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.548 -2.094 -11.904 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.828 1.089 -13.349 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.466 1.974 -11.960 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.352 -0.933 -10.141 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.326 0.834 -10.151 1.00 0.00 H new ATOM 475 N TYR A 32 -5.581 -1.934 -10.783 1.00 0.00 N ATOM 476 CA TYR A 32 -4.858 -2.388 -9.606 1.00 0.00 C ATOM 477 C TYR A 32 -5.701 -2.235 -8.341 1.00 0.00 C ATOM 478 O TYR A 32 -6.600 -1.398 -8.273 1.00 0.00 O ATOM 479 CB TYR A 32 -3.551 -1.605 -9.482 1.00 0.00 C ATOM 480 CG TYR A 32 -2.586 -1.852 -10.623 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.919 -3.088 -10.716 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.356 -0.858 -11.592 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.035 -3.332 -11.779 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.459 -1.096 -12.645 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.803 -2.336 -12.743 1.00 0.00 C ATOM 486 OH TYR A 32 0.056 -2.571 -13.775 1.00 0.00 O ATOM 0 H TYR A 32 -5.463 -0.938 -10.970 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.635 -3.449 -9.720 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.778 -0.540 -9.433 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.066 -1.870 -8.543 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.087 -3.849 -9.969 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.870 0.089 -11.525 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.533 -4.285 -11.856 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.273 -0.327 -13.380 1.00 0.00 H new ATOM 0 HH TYR A 32 0.100 -1.779 -14.351 1.00 0.00 H new ATOM 496 N LEU A 33 -5.382 -3.057 -7.337 1.00 0.00 N ATOM 497 CA LEU A 33 -5.967 -3.031 -6.006 1.00 0.00 C ATOM 498 C LEU A 33 -4.873 -3.524 -5.064 1.00 0.00 C ATOM 499 O LEU A 33 -4.463 -4.677 -5.164 1.00 0.00 O ATOM 500 CB LEU A 33 -7.224 -3.915 -5.988 1.00 0.00 C ATOM 501 CG LEU A 33 -8.074 -3.793 -4.710 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.452 -4.405 -4.988 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.449 -4.501 -3.499 1.00 0.00 C ATOM 0 H LEU A 33 -4.678 -3.788 -7.441 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.294 -2.038 -5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.844 -3.660 -6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.923 -4.955 -6.110 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.142 -2.734 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -10.071 -4.329 -4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.930 -3.868 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.336 -5.454 -5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.097 -4.378 -2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.334 -5.563 -3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.472 -4.066 -3.287 1.00 0.00 H new ATOM 515 N CYS A 34 -4.389 -2.654 -4.171 1.00 0.00 N ATOM 516 CA CYS A 34 -3.271 -2.946 -3.285 1.00 0.00 C ATOM 517 C CYS A 34 -3.690 -2.870 -1.824 1.00 0.00 C ATOM 518 O CYS A 34 -4.192 -1.830 -1.398 1.00 0.00 O ATOM 519 CB CYS A 34 -2.165 -1.914 -3.516 1.00 0.00 C ATOM 520 SG CYS A 34 -1.489 -1.835 -5.187 1.00 0.00 S ATOM 0 H CYS A 34 -4.772 -1.717 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.921 -3.955 -3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.555 -0.930 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.349 -2.126 -2.825 1.00 0.00 H new ATOM 525 N LYS A 35 -3.478 -3.948 -1.056 1.00 0.00 N ATOM 526 CA LYS A 35 -3.730 -3.907 0.377 1.00 0.00 C ATOM 527 C LYS A 35 -2.460 -3.365 1.022 1.00 0.00 C ATOM 528 O LYS A 35 -1.433 -4.040 1.065 1.00 0.00 O ATOM 529 CB LYS A 35 -4.220 -5.235 0.962 1.00 0.00 C ATOM 530 CG LYS A 35 -3.167 -6.338 1.019 1.00 0.00 C ATOM 531 CD LYS A 35 -3.780 -7.722 1.260 1.00 0.00 C ATOM 532 CE LYS A 35 -3.978 -8.073 2.741 1.00 0.00 C ATOM 533 NZ LYS A 35 -5.022 -7.266 3.392 1.00 0.00 N ATOM 0 H LYS A 35 -3.137 -4.844 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.569 -3.247 0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.593 -5.056 1.970 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.063 -5.588 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.607 -6.350 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.455 -6.116 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.744 -7.773 0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.139 -8.476 0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.237 -9.128 2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.036 -7.932 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.396 -7.780 4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.617 -6.361 3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.793 -7.086 2.717 1.00 0.00 H new ATOM 547 N CYS A 36 -2.526 -2.118 1.487 1.00 0.00 N ATOM 548 CA CYS A 36 -1.367 -1.428 2.026 1.00 0.00 C ATOM 549 C CYS A 36 -1.194 -1.736 3.504 1.00 0.00 C ATOM 550 O CYS A 36 -2.134 -2.142 4.186 1.00 0.00 O ATOM 551 CB CYS A 36 -1.442 0.070 1.737 1.00 0.00 C ATOM 552 SG CYS A 36 -1.531 0.382 -0.045 1.00 0.00 S ATOM 0 H CYS A 36 -3.383 -1.564 1.498 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.473 -1.797 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.317 0.496 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.567 0.569 2.154 1.00 0.00 H new ATOM 557 N GLN A 37 0.035 -1.537 3.984 1.00 0.00 N ATOM 558 CA GLN A 37 0.393 -1.739 5.372 1.00 0.00 C ATOM 559 C GLN A 37 -0.263 -0.631 6.199 1.00 0.00 C ATOM 560 O GLN A 37 -0.590 0.425 5.655 1.00 0.00 O ATOM 561 CB GLN A 37 1.928 -1.731 5.477 1.00 0.00 C ATOM 562 CG GLN A 37 2.546 -2.933 4.744 1.00 0.00 C ATOM 563 CD GLN A 37 2.140 -4.278 5.347 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.956 -4.395 6.556 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.998 -5.304 4.507 1.00 0.00 N ATOM 0 H GLN A 37 0.814 -1.227 3.404 1.00 0.00 H new ATOM 0 HA GLN A 37 0.039 -2.695 5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.318 -0.805 5.055 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.223 -1.752 6.526 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.245 -2.906 3.697 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.632 -2.845 4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.159 -5.172 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.729 -6.221 4.863 1.00 0.00 H new ATOM 574 N PRO A 38 -0.481 -0.849 7.505 1.00 0.00 N ATOM 575 CA PRO A 38 -1.073 0.155 8.368 1.00 0.00 C ATOM 576 C PRO A 38 -0.178 1.392 8.401 1.00 0.00 C ATOM 577 O PRO A 38 1.046 1.281 8.454 1.00 0.00 O ATOM 578 CB PRO A 38 -1.215 -0.504 9.744 1.00 0.00 C ATOM 579 CG PRO A 38 -0.162 -1.611 9.722 1.00 0.00 C ATOM 580 CD PRO A 38 -0.156 -2.047 8.258 1.00 0.00 C ATOM 0 HA PRO A 38 -2.048 0.493 8.017 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.033 0.207 10.550 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.217 -0.906 9.894 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.815 -1.246 10.039 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.426 -2.433 10.387 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.818 -2.443 7.969 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.887 -2.836 8.079 1.00 0.00 H new ATOM 588 N GLY A 39 -0.807 2.568 8.354 1.00 0.00 N ATOM 589 CA GLY A 39 -0.140 3.847 8.450 1.00 0.00 C ATOM 590 C GLY A 39 0.498 4.288 7.134 1.00 0.00 C ATOM 591 O GLY A 39 1.630 4.761 7.151 1.00 0.00 O ATOM 0 H GLY A 39 -1.818 2.648 8.245 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.858 4.602 8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.630 3.792 9.220 1.00 0.00 H new ATOM 595 N PHE A 40 -0.207 4.147 6.001 1.00 0.00 N ATOM 596 CA PHE A 40 0.252 4.642 4.709 1.00 0.00 C ATOM 597 C PHE A 40 -0.892 5.331 3.974 1.00 0.00 C ATOM 598 O PHE A 40 -2.062 5.083 4.261 1.00 0.00 O ATOM 599 CB PHE A 40 0.900 3.526 3.880 1.00 0.00 C ATOM 600 CG PHE A 40 2.278 3.189 4.405 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.393 3.909 3.940 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.447 2.204 5.392 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.631 3.774 4.589 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.688 2.053 6.030 1.00 0.00 C ATOM 605 CZ PHE A 40 4.778 2.852 5.641 1.00 0.00 C ATOM 0 H PHE A 40 -1.115 3.683 5.963 1.00 0.00 H new ATOM 0 HA PHE A 40 1.030 5.387 4.874 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.270 2.637 3.906 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.970 3.837 2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.297 4.564 3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.621 1.562 5.660 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.471 4.379 4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.806 1.324 6.818 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.726 2.758 6.149 1.00 0.00 H new ATOM 615 N THR A 41 -0.536 6.213 3.033 1.00 0.00 N ATOM 616 CA THR A 41 -1.463 6.952 2.193 1.00 0.00 C ATOM 617 C THR A 41 -0.758 7.395 0.908 1.00 0.00 C ATOM 618 O THR A 41 0.450 7.209 0.748 1.00 0.00 O ATOM 619 CB THR A 41 -2.097 8.120 2.971 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.181 8.646 2.234 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.097 9.240 3.270 1.00 0.00 C ATOM 0 H THR A 41 0.440 6.434 2.835 1.00 0.00 H new ATOM 0 HA THR A 41 -2.289 6.304 1.899 1.00 0.00 H new ATOM 0 HB THR A 41 -2.439 7.723 3.927 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.585 9.388 2.731 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.597 10.037 3.820 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.277 8.845 3.870 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.704 9.636 2.334 1.00 0.00 H new ATOM 629 N GLY A 42 -1.536 7.982 -0.006 1.00 0.00 N ATOM 630 CA GLY A 42 -1.098 8.375 -1.334 1.00 0.00 C ATOM 631 C GLY A 42 -1.484 7.281 -2.328 1.00 0.00 C ATOM 632 O GLY A 42 -1.761 6.151 -1.931 1.00 0.00 O ATOM 0 H GLY A 42 -2.517 8.200 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.558 9.321 -1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.019 8.530 -1.344 1.00 0.00 H new ATOM 636 N ALA A 43 -1.507 7.621 -3.622 1.00 0.00 N ATOM 637 CA ALA A 43 -1.954 6.734 -4.692 1.00 0.00 C ATOM 638 C ALA A 43 -1.292 5.354 -4.626 1.00 0.00 C ATOM 639 O ALA A 43 -1.964 4.341 -4.806 1.00 0.00 O ATOM 640 CB ALA A 43 -1.682 7.397 -6.045 1.00 0.00 C ATOM 0 H ALA A 43 -1.209 8.538 -3.956 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.024 6.571 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.014 6.738 -6.847 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.224 8.341 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.613 7.585 -6.150 1.00 0.00 H new ATOM 646 N ARG A 44 0.021 5.329 -4.365 1.00 0.00 N ATOM 647 CA ARG A 44 0.837 4.123 -4.340 1.00 0.00 C ATOM 648 C ARG A 44 1.264 3.752 -2.910 1.00 0.00 C ATOM 649 O ARG A 44 2.202 2.972 -2.745 1.00 0.00 O ATOM 650 CB ARG A 44 2.050 4.353 -5.254 1.00 0.00 C ATOM 651 CG ARG A 44 1.625 4.625 -6.706 1.00 0.00 C ATOM 652 CD ARG A 44 2.834 4.908 -7.603 1.00 0.00 C ATOM 653 NE ARG A 44 3.776 3.783 -7.627 1.00 0.00 N ATOM 654 CZ ARG A 44 4.936 3.783 -8.305 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.301 4.844 -9.039 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.739 2.714 -8.249 1.00 0.00 N ATOM 0 H ARG A 44 0.554 6.174 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 44 0.255 3.277 -4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.632 5.196 -4.881 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.700 3.479 -5.223 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.077 3.765 -7.093 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.944 5.475 -6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.492 5.116 -8.617 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.347 5.803 -7.249 1.00 0.00 H new ATOM 0 HE ARG A 44 3.535 2.947 -7.095 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.696 5.663 -9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.184 4.832 -9.549 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.470 1.902 -7.693 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.620 2.711 -8.763 1.00 0.00 H new ATOM 670 N CYS A 45 0.589 4.295 -1.881 1.00 0.00 N ATOM 671 CA CYS A 45 0.901 4.067 -0.469 1.00 0.00 C ATOM 672 C CYS A 45 2.361 4.407 -0.173 1.00 0.00 C ATOM 673 O CYS A 45 3.083 3.626 0.443 1.00 0.00 O ATOM 674 CB CYS A 45 0.497 2.648 -0.059 1.00 0.00 C ATOM 675 SG CYS A 45 -1.288 2.397 -0.214 1.00 0.00 S ATOM 0 H CYS A 45 -0.207 4.919 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 45 0.311 4.743 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.023 1.924 -0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.803 2.464 0.971 1.00 0.00 H new ATOM 680 N THR A 46 2.777 5.591 -0.633 1.00 0.00 N ATOM 681 CA THR A 46 4.132 6.110 -0.579 1.00 0.00 C ATOM 682 C THR A 46 4.374 6.881 0.717 1.00 0.00 C ATOM 683 O THR A 46 5.444 6.748 1.311 1.00 0.00 O ATOM 684 CB THR A 46 4.363 7.006 -1.810 1.00 0.00 C ATOM 685 OG1 THR A 46 3.174 7.690 -2.163 1.00 0.00 O ATOM 686 CG2 THR A 46 4.802 6.172 -3.014 1.00 0.00 C ATOM 0 H THR A 46 2.133 6.245 -1.078 1.00 0.00 H new ATOM 0 HA THR A 46 4.841 5.282 -0.593 1.00 0.00 H new ATOM 0 HB THR A 46 5.142 7.721 -1.547 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.617 7.110 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.959 6.826 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.731 5.653 -2.778 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.029 5.441 -3.252 1.00 0.00 H new ATOM 694 N GLU A 47 3.394 7.680 1.158 1.00 0.00 N ATOM 695 CA GLU A 47 3.546 8.548 2.316 1.00 0.00 C ATOM 696 C GLU A 47 3.142 7.800 3.582 1.00 0.00 C ATOM 697 O GLU A 47 2.022 7.305 3.672 1.00 0.00 O ATOM 698 CB GLU A 47 2.685 9.813 2.166 1.00 0.00 C ATOM 699 CG GLU A 47 3.276 10.842 1.193 1.00 0.00 C ATOM 700 CD GLU A 47 3.325 10.334 -0.243 1.00 0.00 C ATOM 701 OE1 GLU A 47 2.241 9.992 -0.763 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.445 10.288 -0.796 1.00 0.00 O ATOM 0 H GLU A 47 2.476 7.738 0.717 1.00 0.00 H new ATOM 0 HA GLU A 47 4.592 8.845 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.691 9.528 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.562 10.278 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.682 11.755 1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.284 11.104 1.516 1.00 0.00 H new ATOM 709 N ASN A 48 4.055 7.737 4.558 1.00 0.00 N ATOM 710 CA ASN A 48 3.801 7.159 5.869 1.00 0.00 C ATOM 711 C ASN A 48 3.003 8.150 6.719 1.00 0.00 C ATOM 712 O ASN A 48 3.233 9.356 6.654 1.00 0.00 O ATOM 713 CB ASN A 48 5.137 6.822 6.545 1.00 0.00 C ATOM 714 CG ASN A 48 4.964 6.284 7.966 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.470 6.874 8.917 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.252 5.168 8.122 1.00 0.00 N ATOM 0 H ASN A 48 5.004 8.094 4.450 1.00 0.00 H new ATOM 0 HA ASN A 48 3.220 6.243 5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.667 6.083 5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.760 7.716 6.573 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.113 4.778 9.054 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.846 4.704 7.309 1.00 0.00 H new ATOM 723 N VAL A 49 2.071 7.623 7.518 1.00 0.00 N ATOM 724 CA VAL A 49 1.246 8.353 8.471 1.00 0.00 C ATOM 725 C VAL A 49 1.135 7.509 9.744 1.00 0.00 C ATOM 726 O VAL A 49 1.520 6.340 9.722 1.00 0.00 O ATOM 727 CB VAL A 49 -0.140 8.637 7.863 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.048 9.711 6.782 1.00 0.00 C ATOM 729 CG2 VAL A 49 -0.826 7.379 7.329 1.00 0.00 C ATOM 0 H VAL A 49 1.865 6.624 7.514 1.00 0.00 H new ATOM 0 HA VAL A 49 1.697 9.316 8.713 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.766 9.009 8.674 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.039 9.895 6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.340 10.632 7.216 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.620 9.374 5.990 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.798 7.643 6.913 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.209 6.930 6.551 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.961 6.665 8.142 1.00 0.00 H new