USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -31:sc= 1.21 USER MOD Single : A 8 GLN : amide:sc= -0.0514 K(o=-0.051,f=-0.96) USER MOD Single : A 11 LYS NZ :NH3+ -136:sc= 1.18 (180deg=0.127) USER MOD Single : A 17 TYR OH : rot -29:sc= 0.004 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.663 USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= 1.35 (180deg=0.689) USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc=-0.00196 X(o=-0.002,f=-0.48) USER MOD Single : A 31 SER OG : rot 2:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.478 -9.272 -24.645 1.00 0.00 N ATOM 2 CA CYS A 1 15.089 -9.681 -23.273 1.00 0.00 C ATOM 3 C CYS A 1 15.099 -11.237 -23.129 1.00 0.00 C ATOM 4 O CYS A 1 14.633 -11.946 -24.026 1.00 0.00 O ATOM 5 CB CYS A 1 13.693 -9.086 -23.014 1.00 0.00 C ATOM 6 SG CYS A 1 13.182 -9.439 -21.296 1.00 0.00 S ATOM 0 H1 CYS A 1 15.464 -8.234 -24.715 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.436 -9.620 -24.853 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.807 -9.675 -25.331 1.00 0.00 H new ATOM 0 HA CYS A 1 15.799 -9.310 -22.534 1.00 0.00 H new ATOM 0 HB2 CYS A 1 13.708 -8.010 -23.185 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.971 -9.509 -23.713 1.00 0.00 H new ATOM 0 HG CYS A 1 12.004 -8.933 -21.081 1.00 0.00 H new ATOM 14 N SER A 2 15.715 -11.758 -22.054 1.00 0.00 N ATOM 15 CA SER A 2 15.817 -13.224 -21.798 1.00 0.00 C ATOM 16 C SER A 2 14.925 -13.693 -20.597 1.00 0.00 C ATOM 17 O SER A 2 14.177 -12.925 -19.982 1.00 0.00 O ATOM 18 CB SER A 2 17.327 -13.520 -21.570 1.00 0.00 C ATOM 19 OG SER A 2 17.807 -13.071 -20.298 1.00 0.00 O ATOM 0 H SER A 2 16.158 -11.186 -21.335 1.00 0.00 H new ATOM 0 HA SER A 2 15.435 -13.790 -22.648 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.497 -14.593 -21.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.907 -13.041 -22.359 1.00 0.00 H new ATOM 0 HG SER A 2 17.304 -12.277 -20.020 1.00 0.00 H new ATOM 25 N ILE A 3 15.043 -14.985 -20.249 1.00 0.00 N ATOM 26 CA ILE A 3 14.374 -15.567 -19.038 1.00 0.00 C ATOM 27 C ILE A 3 14.967 -15.049 -17.668 1.00 0.00 C ATOM 28 O ILE A 3 14.190 -14.842 -16.731 1.00 0.00 O ATOM 29 CB ILE A 3 14.364 -17.133 -19.205 1.00 0.00 C ATOM 30 CG1 ILE A 3 13.422 -17.841 -18.183 1.00 0.00 C ATOM 31 CG2 ILE A 3 15.767 -17.758 -19.046 1.00 0.00 C ATOM 32 CD1 ILE A 3 11.919 -17.572 -18.386 1.00 0.00 C ATOM 0 H ILE A 3 15.593 -15.660 -20.780 1.00 0.00 H new ATOM 0 HA ILE A 3 13.344 -15.215 -18.980 1.00 0.00 H new ATOM 0 HB ILE A 3 13.999 -17.292 -20.220 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.594 -18.916 -18.238 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.699 -17.525 -17.177 1.00 0.00 H new ATOM 0 HG21 ILE A 3 15.700 -18.839 -19.171 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.436 -17.346 -19.801 1.00 0.00 H new ATOM 0 HG23 ILE A 3 16.156 -17.531 -18.054 1.00 0.00 H new ATOM 0 HD11 ILE A 3 11.348 -18.107 -17.627 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.726 -16.503 -18.299 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.618 -17.915 -19.376 1.00 0.00 H new ATOM 44 N LEU A 4 16.283 -14.772 -17.542 1.00 0.00 N ATOM 45 CA LEU A 4 16.883 -14.188 -16.294 1.00 0.00 C ATOM 46 C LEU A 4 16.805 -12.614 -16.194 1.00 0.00 C ATOM 47 O LEU A 4 17.697 -11.941 -15.661 1.00 0.00 O ATOM 48 CB LEU A 4 18.358 -14.700 -16.244 1.00 0.00 C ATOM 49 CG LEU A 4 18.599 -16.230 -16.101 1.00 0.00 C ATOM 50 CD1 LEU A 4 20.096 -16.549 -16.254 1.00 0.00 C ATOM 51 CD2 LEU A 4 18.091 -16.790 -14.760 1.00 0.00 C ATOM 0 H LEU A 4 16.962 -14.939 -18.284 1.00 0.00 H new ATOM 0 HA LEU A 4 16.302 -14.517 -15.432 1.00 0.00 H new ATOM 0 HB2 LEU A 4 18.857 -14.368 -17.154 1.00 0.00 H new ATOM 0 HB3 LEU A 4 18.854 -14.205 -15.409 1.00 0.00 H new ATOM 0 HG LEU A 4 18.029 -16.712 -16.895 1.00 0.00 H new ATOM 0 HD11 LEU A 4 20.251 -17.623 -16.152 1.00 0.00 H new ATOM 0 HD12 LEU A 4 20.439 -16.225 -17.237 1.00 0.00 H new ATOM 0 HD13 LEU A 4 20.660 -16.026 -15.482 1.00 0.00 H new ATOM 0 HD21 LEU A 4 18.286 -17.862 -14.716 1.00 0.00 H new ATOM 0 HD22 LEU A 4 18.608 -16.293 -13.939 1.00 0.00 H new ATOM 0 HD23 LEU A 4 17.019 -16.612 -14.674 1.00 0.00 H new ATOM 63 N ASP A 5 15.672 -12.042 -16.624 1.00 0.00 N ATOM 64 CA ASP A 5 15.389 -10.573 -16.597 1.00 0.00 C ATOM 65 C ASP A 5 14.073 -10.184 -15.827 1.00 0.00 C ATOM 66 O ASP A 5 13.944 -9.020 -15.438 1.00 0.00 O ATOM 67 CB ASP A 5 15.334 -10.074 -18.069 1.00 0.00 C ATOM 68 CG ASP A 5 16.698 -9.989 -18.762 1.00 0.00 C ATOM 69 OD1 ASP A 5 17.019 -10.671 -19.731 1.00 0.00 O ATOM 70 OD2 ASP A 5 17.514 -9.063 -18.185 1.00 0.00 O ATOM 0 H ASP A 5 14.901 -12.586 -17.011 1.00 0.00 H new ATOM 0 HA ASP A 5 16.190 -10.088 -16.039 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.690 -10.742 -18.642 1.00 0.00 H new ATOM 0 HB3 ASP A 5 14.869 -9.088 -18.088 1.00 0.00 H new ATOM 76 N ILE A 6 13.113 -11.098 -15.576 1.00 0.00 N ATOM 77 CA ILE A 6 11.720 -10.754 -15.168 1.00 0.00 C ATOM 78 C ILE A 6 11.675 -10.655 -13.605 1.00 0.00 C ATOM 79 O ILE A 6 11.330 -11.585 -12.872 1.00 0.00 O ATOM 80 CB ILE A 6 10.705 -11.802 -15.743 1.00 0.00 C ATOM 81 CG1 ILE A 6 10.798 -11.898 -17.298 1.00 0.00 C ATOM 82 CG2 ILE A 6 9.261 -11.388 -15.341 1.00 0.00 C ATOM 83 CD1 ILE A 6 9.918 -12.967 -17.951 1.00 0.00 C ATOM 0 H ILE A 6 13.275 -12.102 -15.649 1.00 0.00 H new ATOM 0 HA ILE A 6 11.423 -9.790 -15.580 1.00 0.00 H new ATOM 0 HB ILE A 6 10.953 -12.779 -15.328 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.533 -10.928 -17.720 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.836 -12.092 -17.570 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.551 -12.113 -15.738 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.180 -11.358 -14.254 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.039 -10.402 -15.748 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.061 -12.946 -19.031 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.194 -13.949 -17.568 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.872 -12.768 -17.720 1.00 0.00 H new ATOM 95 N ARG A 7 12.021 -9.455 -13.144 1.00 0.00 N ATOM 96 CA ARG A 7 12.027 -9.090 -11.703 1.00 0.00 C ATOM 97 C ARG A 7 10.797 -8.181 -11.303 1.00 0.00 C ATOM 98 O ARG A 7 10.934 -7.212 -10.542 1.00 0.00 O ATOM 99 CB ARG A 7 13.404 -8.413 -11.422 1.00 0.00 C ATOM 100 CG ARG A 7 14.614 -9.386 -11.404 1.00 0.00 C ATOM 101 CD ARG A 7 15.977 -8.667 -11.328 1.00 0.00 C ATOM 102 NE ARG A 7 17.119 -9.633 -11.338 1.00 0.00 N ATOM 103 CZ ARG A 7 17.623 -10.230 -12.422 1.00 0.00 C ATOM 104 NH1 ARG A 7 17.188 -10.010 -13.631 1.00 0.00 N ATOM 105 NH2 ARG A 7 18.592 -11.085 -12.277 1.00 0.00 N ATOM 0 H ARG A 7 12.310 -8.691 -13.755 1.00 0.00 H new ATOM 0 HA ARG A 7 11.910 -9.977 -11.080 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.580 -7.650 -12.180 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.352 -7.901 -10.461 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.518 -10.058 -10.551 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.587 -10.004 -12.301 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.074 -7.982 -12.170 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.019 -8.064 -10.421 1.00 0.00 H new ATOM 0 HE ARG A 7 17.550 -9.855 -10.441 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.424 -9.352 -13.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.612 -10.495 -14.422 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.956 -11.291 -11.346 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.988 -11.550 -13.094 1.00 0.00 H new ATOM 119 N GLN A 8 9.583 -8.513 -11.786 1.00 0.00 N ATOM 120 CA GLN A 8 8.408 -7.607 -11.733 1.00 0.00 C ATOM 121 C GLN A 8 7.487 -7.842 -10.482 1.00 0.00 C ATOM 122 O GLN A 8 6.296 -8.147 -10.598 1.00 0.00 O ATOM 123 CB GLN A 8 7.663 -7.808 -13.085 1.00 0.00 C ATOM 124 CG GLN A 8 8.380 -7.118 -14.274 1.00 0.00 C ATOM 125 CD GLN A 8 7.778 -7.370 -15.659 1.00 0.00 C ATOM 126 OE1 GLN A 8 8.304 -8.125 -16.467 1.00 0.00 O ATOM 127 NE2 GLN A 8 6.682 -6.735 -15.997 1.00 0.00 N ATOM 0 H GLN A 8 9.385 -9.413 -12.223 1.00 0.00 H new ATOM 0 HA GLN A 8 8.726 -6.572 -11.607 1.00 0.00 H new ATOM 0 HB2 GLN A 8 7.573 -8.875 -13.290 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.650 -7.414 -12.999 1.00 0.00 H new ATOM 0 HG2 GLN A 8 8.388 -6.043 -14.093 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.419 -7.447 -14.286 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.233 -6.103 -15.334 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.278 -6.873 -16.923 1.00 0.00 H new ATOM 136 N GLY A 9 8.030 -7.606 -9.274 1.00 0.00 N ATOM 137 CA GLY A 9 7.208 -7.456 -8.040 1.00 0.00 C ATOM 138 C GLY A 9 6.655 -6.015 -7.801 1.00 0.00 C ATOM 139 O GLY A 9 7.247 -5.065 -8.329 1.00 0.00 O ATOM 0 H GLY A 9 9.034 -7.514 -9.117 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.369 -8.150 -8.091 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.810 -7.748 -7.180 1.00 0.00 H new ATOM 143 N PRO A 10 5.563 -5.774 -7.013 1.00 0.00 N ATOM 144 CA PRO A 10 4.968 -4.416 -6.877 1.00 0.00 C ATOM 145 C PRO A 10 5.840 -3.403 -6.067 1.00 0.00 C ATOM 146 O PRO A 10 6.403 -3.698 -5.010 1.00 0.00 O ATOM 147 CB PRO A 10 3.609 -4.682 -6.216 1.00 0.00 C ATOM 148 CG PRO A 10 3.732 -6.054 -5.545 1.00 0.00 C ATOM 149 CD PRO A 10 4.740 -6.832 -6.394 1.00 0.00 C ATOM 0 HA PRO A 10 4.887 -3.922 -7.845 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.372 -3.909 -5.485 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.808 -4.679 -6.955 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.076 -5.958 -4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.769 -6.564 -5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.344 -7.504 -5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.243 -7.444 -7.146 1.00 0.00 H new ATOM 157 N LYS A 11 5.970 -2.210 -6.654 1.00 0.00 N ATOM 158 CA LYS A 11 6.991 -1.195 -6.249 1.00 0.00 C ATOM 159 C LYS A 11 6.340 0.229 -6.236 1.00 0.00 C ATOM 160 O LYS A 11 6.208 0.822 -5.165 1.00 0.00 O ATOM 161 CB LYS A 11 8.214 -1.304 -7.214 1.00 0.00 C ATOM 162 CG LYS A 11 9.109 -2.561 -7.005 1.00 0.00 C ATOM 163 CD LYS A 11 9.967 -2.912 -8.238 1.00 0.00 C ATOM 164 CE LYS A 11 10.588 -4.326 -8.166 1.00 0.00 C ATOM 165 NZ LYS A 11 11.287 -4.639 -9.443 1.00 0.00 N ATOM 0 H LYS A 11 5.378 -1.904 -7.426 1.00 0.00 H new ATOM 0 HA LYS A 11 7.353 -1.380 -5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.848 -1.304 -8.241 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.831 -0.414 -7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.765 -2.393 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.475 -3.413 -6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.351 -2.838 -9.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.765 -2.176 -8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.290 -4.382 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.810 -5.065 -7.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.056 -5.610 -9.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.980 -3.972 -10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.314 -4.554 -9.306 1.00 0.00 H new ATOM 179 N GLU A 12 5.921 0.772 -7.398 1.00 0.00 N ATOM 180 CA GLU A 12 5.139 2.042 -7.468 1.00 0.00 C ATOM 181 C GLU A 12 3.592 1.878 -7.161 1.00 0.00 C ATOM 182 O GLU A 12 3.110 2.752 -6.433 1.00 0.00 O ATOM 183 CB GLU A 12 5.415 2.642 -8.878 1.00 0.00 C ATOM 184 CG GLU A 12 4.855 4.070 -9.098 1.00 0.00 C ATOM 185 CD GLU A 12 5.155 4.630 -10.486 1.00 0.00 C ATOM 186 OE1 GLU A 12 4.416 4.486 -11.455 1.00 0.00 O ATOM 187 OE2 GLU A 12 6.340 5.299 -10.533 1.00 0.00 O ATOM 0 H GLU A 12 6.108 0.354 -8.310 1.00 0.00 H new ATOM 0 HA GLU A 12 5.465 2.718 -6.678 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.492 2.660 -9.045 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.986 1.979 -9.630 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.776 4.057 -8.945 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.276 4.737 -8.346 1.00 0.00 H new ATOM 195 N PRO A 13 2.765 0.881 -7.625 1.00 0.00 N ATOM 196 CA PRO A 13 1.293 0.842 -7.354 1.00 0.00 C ATOM 197 C PRO A 13 0.782 0.796 -5.883 1.00 0.00 C ATOM 198 O PRO A 13 -0.341 1.237 -5.632 1.00 0.00 O ATOM 199 CB PRO A 13 0.860 -0.449 -8.078 1.00 0.00 C ATOM 200 CG PRO A 13 1.867 -0.616 -9.211 1.00 0.00 C ATOM 201 CD PRO A 13 3.177 -0.189 -8.555 1.00 0.00 C ATOM 0 HA PRO A 13 0.871 1.791 -7.685 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.877 -1.305 -7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.157 -0.366 -8.462 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.909 -1.645 -9.568 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.620 0.010 -10.069 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.651 -1.018 -8.029 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.895 0.173 -9.291 1.00 0.00 H new ATOM 209 N PHE A 14 1.542 0.214 -4.938 1.00 0.00 N ATOM 210 CA PHE A 14 0.995 -0.289 -3.641 1.00 0.00 C ATOM 211 C PHE A 14 0.350 0.757 -2.658 1.00 0.00 C ATOM 212 O PHE A 14 -0.296 0.337 -1.691 1.00 0.00 O ATOM 213 CB PHE A 14 2.155 -1.093 -2.964 1.00 0.00 C ATOM 214 CG PHE A 14 3.265 -0.363 -2.166 1.00 0.00 C ATOM 215 CD1 PHE A 14 4.073 0.613 -2.760 1.00 0.00 C ATOM 216 CD2 PHE A 14 3.495 -0.713 -0.829 1.00 0.00 C ATOM 217 CE1 PHE A 14 5.073 1.245 -2.025 1.00 0.00 C ATOM 218 CE2 PHE A 14 4.494 -0.078 -0.094 1.00 0.00 C ATOM 219 CZ PHE A 14 5.280 0.902 -0.692 1.00 0.00 C ATOM 0 H PHE A 14 2.547 0.074 -5.039 1.00 0.00 H new ATOM 0 HA PHE A 14 0.123 -0.899 -3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.694 -1.812 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.649 -1.666 -3.749 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.920 0.878 -3.796 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.894 -1.481 -0.365 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.688 2.002 -2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.658 -0.346 0.939 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.052 1.397 -0.121 1.00 0.00 H new ATOM 229 N ARG A 15 0.485 2.078 -2.879 1.00 0.00 N ATOM 230 CA ARG A 15 -0.213 3.140 -2.121 1.00 0.00 C ATOM 231 C ARG A 15 -1.303 3.962 -2.909 1.00 0.00 C ATOM 232 O ARG A 15 -2.036 4.733 -2.285 1.00 0.00 O ATOM 233 CB ARG A 15 0.877 4.098 -1.559 1.00 0.00 C ATOM 234 CG ARG A 15 2.034 3.540 -0.678 1.00 0.00 C ATOM 235 CD ARG A 15 1.675 2.943 0.698 1.00 0.00 C ATOM 236 NE ARG A 15 1.066 1.592 0.551 1.00 0.00 N ATOM 237 CZ ARG A 15 0.983 0.661 1.496 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.392 0.835 2.726 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.459 -0.483 1.169 1.00 0.00 N ATOM 0 H ARG A 15 1.097 2.448 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.788 2.638 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.334 4.602 -2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.365 4.862 -0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.549 2.769 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.749 4.347 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.571 2.877 1.315 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.980 3.605 1.215 1.00 0.00 H new ATOM 0 HE ARG A 15 0.675 1.359 -0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.803 1.726 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.300 0.080 3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.130 -0.640 0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.377 -1.224 1.865 1.00 0.00 H new ATOM 253 N ASP A 16 -1.519 3.765 -4.220 1.00 0.00 N ATOM 254 CA ASP A 16 -2.880 3.788 -4.814 1.00 0.00 C ATOM 255 C ASP A 16 -3.715 2.479 -4.594 1.00 0.00 C ATOM 256 O ASP A 16 -4.940 2.551 -4.652 1.00 0.00 O ATOM 257 CB ASP A 16 -2.691 4.074 -6.331 1.00 0.00 C ATOM 258 CG ASP A 16 -3.981 4.253 -7.144 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.540 3.331 -7.739 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.444 5.536 -7.106 1.00 0.00 O ATOM 0 H ASP A 16 -0.774 3.588 -4.894 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.464 4.558 -4.311 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.088 4.976 -6.439 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.120 3.255 -6.767 1.00 0.00 H new ATOM 266 N TYR A 17 -3.090 1.317 -4.337 1.00 0.00 N ATOM 267 CA TYR A 17 -3.792 0.087 -3.924 1.00 0.00 C ATOM 268 C TYR A 17 -4.271 0.224 -2.445 1.00 0.00 C ATOM 269 O TYR A 17 -5.461 0.036 -2.226 1.00 0.00 O ATOM 270 CB TYR A 17 -2.867 -1.140 -4.214 1.00 0.00 C ATOM 271 CG TYR A 17 -3.046 -2.391 -3.327 1.00 0.00 C ATOM 272 CD1 TYR A 17 -4.211 -3.159 -3.418 1.00 0.00 C ATOM 273 CD2 TYR A 17 -2.136 -2.644 -2.292 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.477 -4.143 -2.469 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.406 -3.627 -1.344 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.581 -4.368 -1.426 1.00 0.00 C ATOM 277 OH TYR A 17 -3.878 -5.283 -0.452 1.00 0.00 O ATOM 0 H TYR A 17 -2.079 1.203 -4.410 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.702 -0.077 -4.501 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.019 -1.438 -5.251 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.832 -0.810 -4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.906 -2.989 -4.226 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.221 -2.074 -2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.379 -4.732 -2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.704 -3.814 -0.545 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.850 -5.337 -0.340 1.00 0.00 H new ATOM 287 N VAL A 18 -3.419 0.580 -1.459 1.00 0.00 N ATOM 288 CA VAL A 18 -3.885 0.861 -0.052 1.00 0.00 C ATOM 289 C VAL A 18 -5.149 1.740 0.125 1.00 0.00 C ATOM 290 O VAL A 18 -6.015 1.405 0.931 1.00 0.00 O ATOM 291 CB VAL A 18 -2.692 1.504 0.727 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.416 2.992 0.476 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.843 1.377 2.246 1.00 0.00 C ATOM 0 H VAL A 18 -2.413 0.683 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.198 -0.107 0.339 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.861 0.924 0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.564 3.311 1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.193 3.148 -0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.294 3.576 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.987 1.840 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.758 1.877 2.564 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.892 0.323 2.520 1.00 0.00 H new ATOM 303 N ASP A 19 -5.215 2.870 -0.578 1.00 0.00 N ATOM 304 CA ASP A 19 -6.267 3.884 -0.331 1.00 0.00 C ATOM 305 C ASP A 19 -7.704 3.430 -0.831 1.00 0.00 C ATOM 306 O ASP A 19 -8.750 3.622 -0.216 1.00 0.00 O ATOM 307 CB ASP A 19 -5.771 5.167 -1.020 1.00 0.00 C ATOM 308 CG ASP A 19 -6.376 6.448 -0.454 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.058 6.931 0.627 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.314 6.989 -1.278 1.00 0.00 O ATOM 0 H ASP A 19 -4.561 3.116 -1.321 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.413 4.041 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.686 5.219 -0.930 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.001 5.108 -2.084 1.00 0.00 H new ATOM 316 N ARG A 20 -7.619 2.784 -1.984 1.00 0.00 N ATOM 317 CA ARG A 20 -8.601 1.977 -2.701 1.00 0.00 C ATOM 318 C ARG A 20 -9.018 0.634 -2.030 1.00 0.00 C ATOM 319 O ARG A 20 -10.206 0.315 -2.014 1.00 0.00 O ATOM 320 CB ARG A 20 -7.809 1.840 -4.034 1.00 0.00 C ATOM 321 CG ARG A 20 -8.504 1.233 -5.269 1.00 0.00 C ATOM 322 CD ARG A 20 -7.525 1.313 -6.459 1.00 0.00 C ATOM 323 NE ARG A 20 -8.113 0.742 -7.695 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.562 0.826 -8.907 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.437 1.457 -9.161 1.00 0.00 N ATOM 326 NH2 ARG A 20 -8.173 0.251 -9.901 1.00 0.00 N ATOM 0 H ARG A 20 -6.745 2.817 -2.509 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.599 2.410 -2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.460 2.835 -4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.924 1.238 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.785 0.198 -5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.422 1.776 -5.494 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.250 2.353 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.608 0.778 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.003 0.250 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.931 1.921 -8.407 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.070 1.483 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.049 -0.247 -9.742 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.776 0.298 -10.839 1.00 0.00 H new ATOM 340 N PHE A 21 -8.074 -0.122 -1.443 1.00 0.00 N ATOM 341 CA PHE A 21 -8.344 -1.179 -0.443 1.00 0.00 C ATOM 342 C PHE A 21 -9.036 -0.658 0.857 1.00 0.00 C ATOM 343 O PHE A 21 -9.968 -1.299 1.340 1.00 0.00 O ATOM 344 CB PHE A 21 -6.985 -1.856 -0.105 1.00 0.00 C ATOM 345 CG PHE A 21 -7.089 -3.280 0.461 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.445 -4.344 -0.375 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.801 -3.533 1.807 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.511 -5.642 0.125 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.867 -4.832 2.306 1.00 0.00 C ATOM 350 CZ PHE A 21 -7.220 -5.885 1.465 1.00 0.00 C ATOM 0 H PHE A 21 -7.081 -0.016 -1.652 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.052 -1.886 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.376 -1.885 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.456 -1.233 0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.670 -4.157 -1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.527 -2.718 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.787 -6.459 -0.525 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.644 -5.023 3.345 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.268 -6.892 1.853 1.00 0.00 H new ATOM 360 N TYR A 22 -8.609 0.499 1.391 1.00 0.00 N ATOM 361 CA TYR A 22 -9.287 1.165 2.537 1.00 0.00 C ATOM 362 C TYR A 22 -10.705 1.756 2.238 1.00 0.00 C ATOM 363 O TYR A 22 -11.571 1.664 3.109 1.00 0.00 O ATOM 364 CB TYR A 22 -8.296 2.238 3.075 1.00 0.00 C ATOM 365 CG TYR A 22 -8.640 2.780 4.473 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.341 2.019 5.609 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.259 4.025 4.625 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.659 2.495 6.878 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.572 4.502 5.897 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.273 3.735 7.021 1.00 0.00 C ATOM 371 OH TYR A 22 -9.588 4.191 8.273 1.00 0.00 O ATOM 0 H TYR A 22 -7.791 1.003 1.050 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.514 0.408 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.295 1.808 3.102 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.266 3.071 2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.861 1.058 5.501 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.495 4.619 3.754 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.429 1.902 7.751 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.046 5.466 6.011 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.790 5.149 8.231 1.00 0.00 H new ATOM 381 N LYS A 23 -10.982 2.307 1.050 1.00 0.00 N ATOM 382 CA LYS A 23 -12.360 2.587 0.589 1.00 0.00 C ATOM 383 C LYS A 23 -13.163 1.341 0.079 1.00 0.00 C ATOM 384 O LYS A 23 -14.395 1.384 0.119 1.00 0.00 O ATOM 385 CB LYS A 23 -12.264 3.683 -0.488 1.00 0.00 C ATOM 386 CG LYS A 23 -13.580 4.200 -1.104 1.00 0.00 C ATOM 387 CD LYS A 23 -14.478 4.924 -0.069 1.00 0.00 C ATOM 388 CE LYS A 23 -15.974 4.805 -0.369 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.485 3.449 -0.005 1.00 0.00 N ATOM 0 H LYS A 23 -10.263 2.573 0.377 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.941 2.916 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.740 4.534 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.641 3.304 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.350 4.883 -1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.130 3.362 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.280 4.514 0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.205 5.979 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.522 5.566 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.153 4.993 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.289 3.205 -0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.728 2.747 -0.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.795 3.450 0.988 1.00 0.00 H new ATOM 403 N THR A 24 -12.514 0.259 -0.377 1.00 0.00 N ATOM 404 CA THR A 24 -13.153 -1.085 -0.508 1.00 0.00 C ATOM 405 C THR A 24 -13.547 -1.697 0.882 1.00 0.00 C ATOM 406 O THR A 24 -14.696 -2.106 1.052 1.00 0.00 O ATOM 407 CB THR A 24 -12.239 -2.033 -1.323 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.886 -1.466 -2.584 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.870 -3.393 -1.663 1.00 0.00 C ATOM 0 H THR A 24 -11.536 0.277 -0.667 1.00 0.00 H new ATOM 0 HA THR A 24 -14.088 -0.960 -1.054 1.00 0.00 H new ATOM 0 HB THR A 24 -11.382 -2.175 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.277 -0.711 -2.444 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.160 -3.991 -2.234 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.126 -3.916 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.772 -3.238 -2.255 1.00 0.00 H new ATOM 417 N LEU A 25 -12.661 -1.697 1.891 1.00 0.00 N ATOM 418 CA LEU A 25 -13.022 -1.902 3.313 1.00 0.00 C ATOM 419 C LEU A 25 -14.078 -0.895 3.858 1.00 0.00 C ATOM 420 O LEU A 25 -15.000 -1.363 4.523 1.00 0.00 O ATOM 421 CB LEU A 25 -11.714 -1.844 4.146 1.00 0.00 C ATOM 422 CG LEU A 25 -11.873 -1.995 5.684 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.545 -3.321 6.085 1.00 0.00 C ATOM 424 CD2 LEU A 25 -10.514 -1.823 6.365 1.00 0.00 C ATOM 0 H LEU A 25 -11.662 -1.554 1.746 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.506 -2.875 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.047 -2.630 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.221 -0.893 3.944 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.543 -1.207 6.028 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.630 -3.372 7.170 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.539 -3.374 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.943 -4.157 5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.631 -1.930 7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.824 -2.583 5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.117 -0.833 6.140 1.00 0.00 H new ATOM 436 N ARG A 26 -14.029 0.423 3.572 1.00 0.00 N ATOM 437 CA ARG A 26 -15.181 1.322 3.845 1.00 0.00 C ATOM 438 C ARG A 26 -16.275 1.357 2.709 1.00 0.00 C ATOM 439 O ARG A 26 -17.051 2.306 2.572 1.00 0.00 O ATOM 440 CB ARG A 26 -14.609 2.722 4.194 1.00 0.00 C ATOM 441 CG ARG A 26 -13.872 2.771 5.558 1.00 0.00 C ATOM 442 CD ARG A 26 -13.500 4.198 5.979 1.00 0.00 C ATOM 443 NE ARG A 26 -12.683 4.153 7.220 1.00 0.00 N ATOM 444 CZ ARG A 26 -13.137 4.265 8.466 1.00 0.00 C ATOM 445 NH1 ARG A 26 -14.409 4.300 8.778 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.263 4.334 9.424 1.00 0.00 N ATOM 0 H ARG A 26 -13.220 0.887 3.159 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.742 0.924 4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.920 3.030 3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.424 3.446 4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.505 2.324 6.325 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.967 2.166 5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.943 4.690 5.182 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.402 4.786 6.146 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.678 4.024 7.106 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.116 4.240 8.045 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.693 4.387 9.754 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.267 4.302 9.209 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.573 4.420 10.392 1.00 0.00 H new ATOM 460 N ALA A 27 -16.387 0.254 1.964 1.00 0.00 N ATOM 461 CA ALA A 27 -17.654 -0.332 1.495 1.00 0.00 C ATOM 462 C ALA A 27 -18.023 -1.716 2.140 1.00 0.00 C ATOM 463 O ALA A 27 -19.222 -1.983 2.248 1.00 0.00 O ATOM 464 CB ALA A 27 -17.549 -0.445 -0.039 1.00 0.00 C ATOM 0 H ALA A 27 -15.572 -0.277 1.658 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.469 0.321 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.468 -0.876 -0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.398 0.546 -0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.706 -1.085 -0.300 1.00 0.00 H new ATOM 470 N GLU A 28 -17.090 -2.574 2.628 1.00 0.00 N ATOM 471 CA GLU A 28 -17.420 -3.726 3.507 1.00 0.00 C ATOM 472 C GLU A 28 -18.017 -3.274 4.889 1.00 0.00 C ATOM 473 O GLU A 28 -19.058 -3.783 5.306 1.00 0.00 O ATOM 474 CB GLU A 28 -16.136 -4.581 3.720 1.00 0.00 C ATOM 475 CG GLU A 28 -15.514 -5.212 2.448 1.00 0.00 C ATOM 476 CD GLU A 28 -14.228 -5.985 2.720 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.118 -5.464 2.780 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.449 -7.316 2.893 1.00 0.00 O ATOM 0 H GLU A 28 -16.094 -2.488 2.425 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.191 -4.320 3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.382 -3.954 4.195 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.371 -5.383 4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.242 -5.882 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.309 -4.424 1.724 1.00 0.00 H new ATOM 486 N GLN A 29 -17.397 -2.275 5.553 1.00 0.00 N ATOM 487 CA GLN A 29 -18.021 -1.482 6.638 1.00 0.00 C ATOM 488 C GLN A 29 -19.275 -0.648 6.182 1.00 0.00 C ATOM 489 O GLN A 29 -20.290 -0.661 6.884 1.00 0.00 O ATOM 490 CB GLN A 29 -16.965 -0.500 7.231 1.00 0.00 C ATOM 491 CG GLN A 29 -15.690 -1.122 7.856 1.00 0.00 C ATOM 492 CD GLN A 29 -14.697 -0.134 8.484 1.00 0.00 C ATOM 493 OE1 GLN A 29 -14.863 1.083 8.523 1.00 0.00 O ATOM 494 NE2 GLN A 29 -13.605 -0.642 9.001 1.00 0.00 N ATOM 0 H GLN A 29 -16.438 -1.992 5.350 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.369 -2.203 7.378 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.655 0.181 6.438 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.456 0.103 7.995 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.996 -1.835 8.622 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.169 -1.688 7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.451 -1.650 8.978 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.910 -0.029 9.427 1.00 0.00 H new ATOM 503 N ALA A 30 -19.181 0.100 5.051 1.00 0.00 N ATOM 504 CA ALA A 30 -20.247 0.982 4.474 1.00 0.00 C ATOM 505 C ALA A 30 -20.598 2.231 5.359 1.00 0.00 C ATOM 506 O ALA A 30 -20.416 3.363 4.900 1.00 0.00 O ATOM 507 CB ALA A 30 -21.496 0.125 4.134 1.00 0.00 C ATOM 0 H ALA A 30 -18.330 0.110 4.489 1.00 0.00 H new ATOM 0 HA ALA A 30 -19.849 1.416 3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -22.273 0.764 3.714 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -21.225 -0.641 3.408 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -21.869 -0.351 5.041 1.00 0.00 H new ATOM 513 N SER A 31 -21.130 2.070 6.585 1.00 0.00 N ATOM 514 CA SER A 31 -21.380 3.197 7.531 1.00 0.00 C ATOM 515 C SER A 31 -21.560 2.635 8.964 1.00 0.00 C ATOM 516 O SER A 31 -20.789 2.881 9.887 1.00 0.00 O ATOM 517 CB SER A 31 -22.618 4.021 7.086 1.00 0.00 C ATOM 518 OG SER A 31 -22.330 4.754 5.895 1.00 0.00 O ATOM 519 OXT SER A 31 -22.661 1.835 9.111 1.00 0.00 O ATOM 0 H SER A 31 -21.402 1.160 6.957 1.00 0.00 H new ATOM 0 HA SER A 31 -20.523 3.871 7.526 1.00 0.00 H new ATOM 0 HB2 SER A 31 -23.463 3.354 6.914 1.00 0.00 H new ATOM 0 HB3 SER A 31 -22.910 4.707 7.881 1.00 0.00 H new ATOM 0 HG SER A 31 -21.417 4.554 5.601 1.00 0.00 H new TER 526 SER A 31