USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 420 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 18 THR OG1 : rot 38:sc= -0.469 USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -3.03 K(o=-3,f=-5.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.121 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0933 USER MOD Single : A 20 TYR OH : rot 0:sc= -1.79 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.04 USER MOD Single : A 22 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 23 ASN : amide:sc= -1.56 K(o=-1.6,f=-2.5!) USER MOD Single : A 26 SER OG : rot 143:sc= -1.27 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot -179:sc= 0.87 USER MOD Single : A 40 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.34) USER MOD Single : A 41 SER OG : rot 133:sc= -0.306 USER MOD Single : A 42 ASN : amide:sc= 0.459 K(o=0.46,f=-5.3!) USER MOD Single : A 43 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.16) USER MOD Single : A 46 THR OG1 : rot 83:sc= 0.365 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.384 K(o=-0.38,f=-1.5) USER MOD Single : A 58 SER OG : rot 95:sc= 0.365 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.644 -1.232 -0.410 1.00 0.14 N ATOM 2 CA LYS A 1 1.419 -0.747 -1.545 1.00 42.33 C ATOM 3 C LYS A 1 0.788 -1.186 -2.862 1.00 72.15 C ATOM 4 O LYS A 1 1.431 -1.840 -3.684 1.00 31.44 O ATOM 5 CB LYS A 1 2.859 -1.258 -1.462 1.00 61.21 C ATOM 6 CG LYS A 1 3.785 -0.640 -2.496 1.00 33.33 C ATOM 7 CD LYS A 1 5.168 -0.381 -1.922 1.00 33.21 C ATOM 8 CE LYS A 1 6.102 0.213 -2.965 1.00 73.10 C ATOM 9 NZ LYS A 1 6.976 1.271 -2.388 1.00 41.20 N ATOM 0 H1 LYS A 1 1.093 -0.921 0.475 1.00 0.14 H new ATOM 0 H2 LYS A 1 -0.322 -0.851 -0.461 1.00 0.14 H new ATOM 0 H3 LYS A 1 0.608 -2.271 -0.433 1.00 0.14 H new ATOM 0 HA LYS A 1 1.424 0.342 -1.510 1.00 42.33 H new ATOM 0 HB2 LYS A 1 3.252 -1.053 -0.466 1.00 61.21 H new ATOM 0 HB3 LYS A 1 2.859 -2.341 -1.588 1.00 61.21 H new ATOM 0 HG2 LYS A 1 3.866 -1.304 -3.357 1.00 33.33 H new ATOM 0 HG3 LYS A 1 3.358 0.296 -2.855 1.00 33.33 H new ATOM 0 HD2 LYS A 1 5.089 0.298 -1.073 1.00 33.21 H new ATOM 0 HD3 LYS A 1 5.587 -1.314 -1.546 1.00 33.21 H new ATOM 0 HE2 LYS A 1 6.721 -0.577 -3.390 1.00 73.10 H new ATOM 0 HE3 LYS A 1 5.515 0.633 -3.782 1.00 73.10 H new ATOM 0 HZ1 LYS A 1 7.598 1.651 -3.130 1.00 41.20 H new ATOM 0 HZ2 LYS A 1 6.387 2.037 -2.004 1.00 41.20 H new ATOM 0 HZ3 LYS A 1 7.555 0.865 -1.626 1.00 41.20 H new ATOM 23 N LYS A 2 -0.475 -0.821 -3.059 1.00 23.42 N ATOM 24 CA LYS A 2 -1.193 -1.175 -4.277 1.00 71.14 C ATOM 25 C LYS A 2 -0.713 -0.334 -5.456 1.00 23.03 C ATOM 26 O LYS A 2 -1.094 -0.576 -6.601 1.00 63.32 O ATOM 27 CB LYS A 2 -2.699 -0.983 -4.080 1.00 64.23 C ATOM 28 CG LYS A 2 -3.539 -1.584 -5.194 1.00 11.52 C ATOM 29 CD LYS A 2 -4.415 -0.535 -5.859 1.00 1.23 C ATOM 30 CE LYS A 2 -5.764 -0.416 -5.167 1.00 54.31 C ATOM 31 NZ LYS A 2 -6.836 0.004 -6.111 1.00 54.35 N ATOM 0 H LYS A 2 -1.022 -0.280 -2.390 1.00 23.42 H new ATOM 0 HA LYS A 2 -0.992 -2.224 -4.496 1.00 71.14 H new ATOM 0 HB2 LYS A 2 -2.993 -1.432 -3.132 1.00 64.23 H new ATOM 0 HB3 LYS A 2 -2.915 0.083 -4.008 1.00 64.23 H new ATOM 0 HG2 LYS A 2 -2.886 -2.039 -5.939 1.00 11.52 H new ATOM 0 HG3 LYS A 2 -4.165 -2.380 -4.790 1.00 11.52 H new ATOM 0 HD2 LYS A 2 -3.908 0.430 -5.839 1.00 1.23 H new ATOM 0 HD3 LYS A 2 -4.564 -0.795 -6.907 1.00 1.23 H new ATOM 0 HE2 LYS A 2 -6.029 -1.374 -4.720 1.00 54.31 H new ATOM 0 HE3 LYS A 2 -5.693 0.306 -4.354 1.00 54.31 H new ATOM 0 HZ1 LYS A 2 -7.740 0.074 -5.601 1.00 54.35 H new ATOM 0 HZ2 LYS A 2 -6.596 0.930 -6.519 1.00 54.35 H new ATOM 0 HZ3 LYS A 2 -6.922 -0.698 -6.873 1.00 54.35 H new ATOM 45 N LYS A 3 0.127 0.655 -5.168 1.00 20.43 N ATOM 46 CA LYS A 3 0.662 1.530 -6.203 1.00 45.42 C ATOM 47 C LYS A 3 1.372 0.723 -7.285 1.00 63.12 C ATOM 48 O LYS A 3 1.472 1.157 -8.433 1.00 72.24 O ATOM 49 CB LYS A 3 1.631 2.545 -5.591 1.00 51.12 C ATOM 50 CG LYS A 3 0.939 3.728 -4.936 1.00 32.30 C ATOM 51 CD LYS A 3 1.380 5.044 -5.554 1.00 13.13 C ATOM 52 CE LYS A 3 0.658 6.225 -4.923 1.00 50.20 C ATOM 53 NZ LYS A 3 1.082 7.520 -5.525 1.00 33.22 N ATOM 0 H LYS A 3 0.452 0.870 -4.225 1.00 20.43 H new ATOM 0 HA LYS A 3 -0.172 2.062 -6.660 1.00 45.42 H new ATOM 0 HB2 LYS A 3 2.251 2.041 -4.849 1.00 51.12 H new ATOM 0 HB3 LYS A 3 2.300 2.912 -6.370 1.00 51.12 H new ATOM 0 HG2 LYS A 3 -0.141 3.621 -5.038 1.00 32.30 H new ATOM 0 HG3 LYS A 3 1.159 3.734 -3.869 1.00 32.30 H new ATOM 0 HD2 LYS A 3 2.456 5.164 -5.428 1.00 13.13 H new ATOM 0 HD3 LYS A 3 1.185 5.027 -6.626 1.00 13.13 H new ATOM 0 HE2 LYS A 3 -0.418 6.102 -5.047 1.00 50.20 H new ATOM 0 HE3 LYS A 3 0.855 6.241 -3.851 1.00 50.20 H new ATOM 0 HZ1 LYS A 3 0.568 8.300 -5.068 1.00 33.22 H new ATOM 0 HZ2 LYS A 3 2.104 7.650 -5.384 1.00 33.22 H new ATOM 0 HZ3 LYS A 3 0.871 7.515 -6.543 1.00 33.22 H new ATOM 67 N CYS A 4 1.863 -0.454 -6.912 1.00 63.24 N ATOM 68 CA CYS A 4 2.563 -1.323 -7.851 1.00 20.34 C ATOM 69 C CYS A 4 1.606 -1.865 -8.908 1.00 55.23 C ATOM 70 O CYS A 4 2.032 -2.333 -9.963 1.00 70.24 O ATOM 71 CB CYS A 4 3.227 -2.483 -7.106 1.00 33.41 C ATOM 72 SG CYS A 4 4.227 -3.574 -8.168 1.00 72.05 S ATOM 0 H CYS A 4 1.789 -0.828 -5.966 1.00 63.24 H new ATOM 0 HA CYS A 4 3.331 -0.733 -8.350 1.00 20.34 H new ATOM 0 HB2 CYS A 4 3.863 -2.078 -6.318 1.00 33.41 H new ATOM 0 HB3 CYS A 4 2.454 -3.077 -6.618 1.00 33.41 H new ATOM 77 N GLN A 5 0.311 -1.796 -8.617 1.00 34.22 N ATOM 78 CA GLN A 5 -0.707 -2.280 -9.543 1.00 1.15 C ATOM 79 C GLN A 5 -1.434 -1.116 -10.209 1.00 21.43 C ATOM 80 O GLN A 5 -2.585 -0.822 -9.884 1.00 0.13 O ATOM 81 CB GLN A 5 -1.711 -3.172 -8.810 1.00 3.43 C ATOM 82 CG GLN A 5 -1.078 -4.052 -7.744 1.00 61.24 C ATOM 83 CD GLN A 5 -1.952 -5.233 -7.368 1.00 45.35 C ATOM 84 OE1 GLN A 5 -2.833 -5.635 -8.129 1.00 5.10 O ATOM 85 NE2 GLN A 5 -1.712 -5.796 -6.190 1.00 4.40 N ATOM 0 H GLN A 5 -0.058 -1.410 -7.748 1.00 34.22 H new ATOM 0 HA GLN A 5 -0.210 -2.865 -10.317 1.00 1.15 H new ATOM 0 HB2 GLN A 5 -2.472 -2.544 -8.346 1.00 3.43 H new ATOM 0 HB3 GLN A 5 -2.220 -3.805 -9.537 1.00 3.43 H new ATOM 0 HG2 GLN A 5 -0.116 -4.417 -8.104 1.00 61.24 H new ATOM 0 HG3 GLN A 5 -0.880 -3.454 -6.855 1.00 61.24 H new ATOM 0 HE21 GLN A 5 -0.972 -5.430 -5.591 1.00 4.40 H new ATOM 0 HE22 GLN A 5 -2.268 -6.595 -5.884 1.00 4.40 H new ATOM 94 N LEU A 6 -0.755 -0.458 -11.142 1.00 14.23 N ATOM 95 CA LEU A 6 -1.337 0.675 -11.854 1.00 63.33 C ATOM 96 C LEU A 6 -1.375 0.411 -13.356 1.00 40.43 C ATOM 97 O LEU A 6 -0.524 -0.284 -13.911 1.00 71.04 O ATOM 98 CB LEU A 6 -0.537 1.947 -11.568 1.00 53.13 C ATOM 99 CG LEU A 6 -0.963 2.744 -10.335 1.00 54.51 C ATOM 100 CD1 LEU A 6 -2.074 3.722 -10.689 1.00 24.22 C ATOM 101 CD2 LEU A 6 -1.410 1.808 -9.222 1.00 64.52 C ATOM 0 H LEU A 6 0.198 -0.689 -11.423 1.00 14.23 H new ATOM 0 HA LEU A 6 -2.359 0.809 -11.501 1.00 63.33 H new ATOM 0 HB2 LEU A 6 0.512 1.675 -11.455 1.00 53.13 H new ATOM 0 HB3 LEU A 6 -0.605 2.599 -12.439 1.00 53.13 H new ATOM 0 HG LEU A 6 -0.104 3.313 -9.980 1.00 54.51 H new ATOM 0 HD11 LEU A 6 -2.364 4.280 -9.799 1.00 24.22 H new ATOM 0 HD12 LEU A 6 -1.720 4.415 -11.452 1.00 24.22 H new ATOM 0 HD13 LEU A 6 -2.935 3.172 -11.069 1.00 24.22 H new ATOM 0 HD21 LEU A 6 -1.709 2.393 -8.353 1.00 64.52 H new ATOM 0 HD22 LEU A 6 -2.255 1.211 -9.566 1.00 64.52 H new ATOM 0 HD23 LEU A 6 -0.587 1.148 -8.949 1.00 64.52 H new ATOM 113 N PRO A 7 -2.384 0.981 -14.032 1.00 10.34 N ATOM 114 CA PRO A 7 -2.556 0.825 -15.479 1.00 20.20 C ATOM 115 C PRO A 7 -1.480 1.558 -16.273 1.00 54.12 C ATOM 116 O PRO A 7 -0.492 2.028 -15.710 1.00 63.03 O ATOM 117 CB PRO A 7 -3.931 1.444 -15.742 1.00 3.51 C ATOM 118 CG PRO A 7 -4.127 2.416 -14.630 1.00 12.21 C ATOM 119 CD PRO A 7 -3.434 1.823 -13.434 1.00 74.04 C ATOM 0 HA PRO A 7 -2.477 -0.217 -15.789 1.00 20.20 H new ATOM 0 HB2 PRO A 7 -3.963 1.940 -16.712 1.00 3.51 H new ATOM 0 HB3 PRO A 7 -4.713 0.685 -15.747 1.00 3.51 H new ATOM 0 HG2 PRO A 7 -3.705 3.389 -14.883 1.00 12.21 H new ATOM 0 HG3 PRO A 7 -5.187 2.571 -14.430 1.00 12.21 H new ATOM 0 HD2 PRO A 7 -3.012 2.595 -12.790 1.00 74.04 H new ATOM 0 HD3 PRO A 7 -4.119 1.237 -12.822 1.00 74.04 H new ATOM 127 N SER A 8 -1.680 1.653 -17.584 1.00 32.41 N ATOM 128 CA SER A 8 -0.725 2.326 -18.456 1.00 52.20 C ATOM 129 C SER A 8 -0.818 3.841 -18.296 1.00 60.32 C ATOM 130 O SER A 8 -1.753 4.355 -17.682 1.00 3.02 O ATOM 131 CB SER A 8 -0.974 1.940 -19.915 1.00 74.22 C ATOM 132 OG SER A 8 -2.093 1.078 -20.031 1.00 31.44 O ATOM 0 H SER A 8 -2.495 1.272 -18.065 1.00 32.41 H new ATOM 0 HA SER A 8 0.278 2.008 -18.170 1.00 52.20 H new ATOM 0 HB2 SER A 8 -1.140 2.839 -20.509 1.00 74.22 H new ATOM 0 HB3 SER A 8 -0.089 1.449 -20.321 1.00 74.22 H new ATOM 0 HG SER A 8 -2.232 0.847 -20.973 1.00 31.44 H new ATOM 138 N ASP A 9 0.158 4.549 -18.854 1.00 21.35 N ATOM 139 CA ASP A 9 0.188 6.005 -18.775 1.00 34.43 C ATOM 140 C ASP A 9 1.378 6.567 -19.545 1.00 25.51 C ATOM 141 O ASP A 9 2.522 6.176 -19.312 1.00 24.23 O ATOM 142 CB ASP A 9 0.250 6.456 -17.315 1.00 15.43 C ATOM 143 CG ASP A 9 -0.517 7.742 -17.074 1.00 3.24 C ATOM 144 OD1 ASP A 9 -1.660 7.853 -17.564 1.00 61.04 O ATOM 145 OD2 ASP A 9 0.026 8.637 -16.393 1.00 44.34 O ATOM 0 H ASP A 9 0.939 4.138 -19.366 1.00 21.35 H new ATOM 0 HA ASP A 9 -0.727 6.388 -19.227 1.00 34.43 H new ATOM 0 HB2 ASP A 9 -0.154 5.670 -16.677 1.00 15.43 H new ATOM 0 HB3 ASP A 9 1.291 6.597 -17.025 1.00 15.43 H new ATOM 150 N VAL A 10 1.102 7.485 -20.465 1.00 14.32 N ATOM 151 CA VAL A 10 2.150 8.101 -21.270 1.00 13.22 C ATOM 152 C VAL A 10 2.179 9.612 -21.071 1.00 11.41 C ATOM 153 O VAL A 10 3.232 10.241 -21.166 1.00 10.33 O ATOM 154 CB VAL A 10 1.960 7.795 -22.767 1.00 41.14 C ATOM 155 CG1 VAL A 10 0.798 8.597 -23.334 1.00 2.14 C ATOM 156 CG2 VAL A 10 3.241 8.082 -23.536 1.00 23.02 C ATOM 0 H VAL A 10 0.161 7.819 -20.672 1.00 14.32 H new ATOM 0 HA VAL A 10 3.097 7.675 -20.937 1.00 13.22 H new ATOM 0 HB VAL A 10 1.726 6.736 -22.876 1.00 41.14 H new ATOM 0 HG11 VAL A 10 0.680 8.367 -24.393 1.00 2.14 H new ATOM 0 HG12 VAL A 10 -0.117 8.338 -22.802 1.00 2.14 H new ATOM 0 HG13 VAL A 10 0.998 9.662 -23.214 1.00 2.14 H new ATOM 0 HG21 VAL A 10 3.089 7.860 -24.592 1.00 23.02 H new ATOM 0 HG22 VAL A 10 3.507 9.133 -23.421 1.00 23.02 H new ATOM 0 HG23 VAL A 10 4.046 7.459 -23.147 1.00 23.02 H new ATOM 166 N GLY A 11 1.014 10.190 -20.794 1.00 12.13 N ATOM 167 CA GLY A 11 0.928 11.624 -20.585 1.00 73.31 C ATOM 168 C GLY A 11 1.354 12.414 -21.806 1.00 72.14 C ATOM 169 O GLY A 11 1.354 11.895 -22.923 1.00 20.53 O ATOM 0 H GLY A 11 0.128 9.691 -20.711 1.00 12.13 H new ATOM 0 HA2 GLY A 11 -0.096 11.889 -20.324 1.00 73.31 H new ATOM 0 HA3 GLY A 11 1.555 11.903 -19.738 1.00 73.31 H new ATOM 173 N LYS A 12 1.717 13.675 -21.596 1.00 73.33 N ATOM 174 CA LYS A 12 2.147 14.540 -22.688 1.00 72.35 C ATOM 175 C LYS A 12 3.574 15.029 -22.465 1.00 0.40 C ATOM 176 O LYS A 12 4.039 15.119 -21.330 1.00 1.34 O ATOM 177 CB LYS A 12 1.201 15.735 -22.822 1.00 41.41 C ATOM 178 CG LYS A 12 0.544 16.140 -21.514 1.00 14.10 C ATOM 179 CD LYS A 12 -0.778 15.420 -21.308 1.00 32.40 C ATOM 180 CE LYS A 12 -1.497 15.918 -20.063 1.00 64.04 C ATOM 181 NZ LYS A 12 -2.785 15.205 -19.844 1.00 34.00 N ATOM 0 H LYS A 12 1.722 14.121 -20.679 1.00 73.33 H new ATOM 0 HA LYS A 12 2.121 13.959 -23.610 1.00 72.35 H new ATOM 0 HB2 LYS A 12 1.757 16.585 -23.218 1.00 41.41 H new ATOM 0 HB3 LYS A 12 0.426 15.494 -23.549 1.00 41.41 H new ATOM 0 HG2 LYS A 12 1.215 15.916 -20.684 1.00 14.10 H new ATOM 0 HG3 LYS A 12 0.378 17.217 -21.508 1.00 14.10 H new ATOM 0 HD2 LYS A 12 -1.414 15.569 -22.181 1.00 32.40 H new ATOM 0 HD3 LYS A 12 -0.600 14.348 -21.222 1.00 32.40 H new ATOM 0 HE2 LYS A 12 -0.854 15.782 -19.193 1.00 64.04 H new ATOM 0 HE3 LYS A 12 -1.685 16.988 -20.156 1.00 64.04 H new ATOM 0 HZ1 LYS A 12 -3.244 15.573 -18.986 1.00 34.00 H new ATOM 0 HZ2 LYS A 12 -3.409 15.356 -20.662 1.00 34.00 H new ATOM 0 HZ3 LYS A 12 -2.603 14.187 -19.730 1.00 34.00 H new ATOM 195 N GLY A 13 4.264 15.346 -23.557 1.00 1.35 N ATOM 196 CA GLY A 13 5.631 15.824 -23.457 1.00 53.44 C ATOM 197 C GLY A 13 6.451 15.495 -24.689 1.00 10.02 C ATOM 198 O GLY A 13 6.061 14.652 -25.497 1.00 53.42 O ATOM 0 H GLY A 13 3.901 15.280 -24.508 1.00 1.35 H new ATOM 0 HA2 GLY A 13 5.625 16.903 -23.306 1.00 53.44 H new ATOM 0 HA3 GLY A 13 6.104 15.382 -22.580 1.00 53.44 H new ATOM 202 N LYS A 14 7.591 16.162 -24.834 1.00 51.02 N ATOM 203 CA LYS A 14 8.469 15.937 -25.976 1.00 43.00 C ATOM 204 C LYS A 14 9.729 15.187 -25.554 1.00 73.12 C ATOM 205 O LYS A 14 10.723 15.167 -26.279 1.00 53.13 O ATOM 206 CB LYS A 14 8.850 17.270 -26.623 1.00 52.45 C ATOM 207 CG LYS A 14 7.667 18.020 -27.213 1.00 65.43 C ATOM 208 CD LYS A 14 6.953 18.851 -26.161 1.00 41.11 C ATOM 209 CE LYS A 14 5.978 19.832 -26.794 1.00 0.35 C ATOM 210 NZ LYS A 14 5.915 21.115 -26.040 1.00 44.44 N ATOM 0 H LYS A 14 7.929 16.863 -24.175 1.00 51.02 H new ATOM 0 HA LYS A 14 7.930 15.328 -26.702 1.00 43.00 H new ATOM 0 HB2 LYS A 14 9.334 17.901 -25.878 1.00 52.45 H new ATOM 0 HB3 LYS A 14 9.582 17.087 -27.409 1.00 52.45 H new ATOM 0 HG2 LYS A 14 8.011 18.669 -28.018 1.00 65.43 H new ATOM 0 HG3 LYS A 14 6.967 17.309 -27.653 1.00 65.43 H new ATOM 0 HD2 LYS A 14 6.416 18.192 -25.478 1.00 41.11 H new ATOM 0 HD3 LYS A 14 7.686 19.397 -25.567 1.00 41.11 H new ATOM 0 HE2 LYS A 14 6.278 20.030 -27.823 1.00 0.35 H new ATOM 0 HE3 LYS A 14 4.985 19.384 -26.832 1.00 0.35 H new ATOM 0 HZ1 LYS A 14 5.240 21.757 -26.503 1.00 44.44 H new ATOM 0 HZ2 LYS A 14 5.604 20.930 -25.065 1.00 44.44 H new ATOM 0 HZ3 LYS A 14 6.857 21.556 -26.025 1.00 44.44 H new ATOM 224 N ALA A 15 9.678 14.570 -24.378 1.00 45.01 N ATOM 225 CA ALA A 15 10.814 13.816 -23.862 1.00 60.21 C ATOM 226 C ALA A 15 10.672 12.329 -24.172 1.00 2.41 C ATOM 227 O ALA A 15 9.980 11.601 -23.461 1.00 70.22 O ATOM 228 CB ALA A 15 10.955 14.033 -22.363 1.00 14.33 C ATOM 0 H ALA A 15 8.863 14.577 -23.765 1.00 45.01 H new ATOM 0 HA ALA A 15 11.715 14.180 -24.357 1.00 60.21 H new ATOM 0 HB1 ALA A 15 11.807 13.464 -21.992 1.00 14.33 H new ATOM 0 HB2 ALA A 15 11.111 15.093 -22.162 1.00 14.33 H new ATOM 0 HB3 ALA A 15 10.048 13.698 -21.860 1.00 14.33 H new ATOM 234 N SER A 16 11.332 11.886 -25.237 1.00 53.24 N ATOM 235 CA SER A 16 11.275 10.487 -25.644 1.00 22.11 C ATOM 236 C SER A 16 12.119 9.618 -24.717 1.00 64.51 C ATOM 237 O SER A 16 13.191 9.144 -25.096 1.00 52.04 O ATOM 238 CB SER A 16 11.759 10.333 -27.087 1.00 40.21 C ATOM 239 OG SER A 16 12.775 11.275 -27.387 1.00 73.45 O ATOM 0 H SER A 16 11.912 12.476 -25.834 1.00 53.24 H new ATOM 0 HA SER A 16 10.238 10.157 -25.580 1.00 22.11 H new ATOM 0 HB2 SER A 16 12.138 9.323 -27.241 1.00 40.21 H new ATOM 0 HB3 SER A 16 10.921 10.467 -27.771 1.00 40.21 H new ATOM 0 HG SER A 16 13.069 11.155 -28.314 1.00 73.45 H new ATOM 245 N PHE A 17 11.629 9.412 -23.499 1.00 73.24 N ATOM 246 CA PHE A 17 12.337 8.600 -22.517 1.00 3.44 C ATOM 247 C PHE A 17 11.519 7.370 -22.136 1.00 65.41 C ATOM 248 O PHE A 17 10.290 7.380 -22.206 1.00 10.21 O ATOM 249 CB PHE A 17 12.645 9.428 -21.267 1.00 42.21 C ATOM 250 CG PHE A 17 13.887 8.987 -20.547 1.00 45.31 C ATOM 251 CD1 PHE A 17 13.867 7.876 -19.719 1.00 52.43 C ATOM 252 CD2 PHE A 17 15.076 9.683 -20.698 1.00 52.45 C ATOM 253 CE1 PHE A 17 15.008 7.469 -19.055 1.00 3.20 C ATOM 254 CE2 PHE A 17 16.221 9.281 -20.037 1.00 72.41 C ATOM 255 CZ PHE A 17 16.187 8.171 -19.215 1.00 40.30 C ATOM 0 H PHE A 17 10.744 9.797 -23.169 1.00 73.24 H new ATOM 0 HA PHE A 17 13.273 8.267 -22.965 1.00 3.44 H new ATOM 0 HB2 PHE A 17 12.752 10.475 -21.552 1.00 42.21 H new ATOM 0 HB3 PHE A 17 11.798 9.368 -20.584 1.00 42.21 H new ATOM 0 HD1 PHE A 17 12.949 7.322 -19.591 1.00 52.43 H new ATOM 0 HD2 PHE A 17 15.108 10.551 -21.340 1.00 52.45 H new ATOM 0 HE1 PHE A 17 14.978 6.602 -18.411 1.00 3.20 H new ATOM 0 HE2 PHE A 17 17.141 9.833 -20.163 1.00 72.41 H new ATOM 0 HZ PHE A 17 17.080 7.853 -18.698 1.00 40.30 H new ATOM 265 N THR A 18 12.211 6.308 -21.733 1.00 42.04 N ATOM 266 CA THR A 18 11.551 5.069 -21.344 1.00 21.45 C ATOM 267 C THR A 18 11.643 4.847 -19.838 1.00 75.01 C ATOM 268 O THR A 18 12.700 5.034 -19.237 1.00 3.43 O ATOM 269 CB THR A 18 12.163 3.854 -22.068 1.00 13.52 C ATOM 270 OG1 THR A 18 11.622 2.641 -21.532 1.00 42.35 O ATOM 271 CG2 THR A 18 13.677 3.847 -21.926 1.00 63.53 C ATOM 0 H THR A 18 13.229 6.282 -21.668 1.00 42.04 H new ATOM 0 HA THR A 18 10.504 5.165 -21.632 1.00 21.45 H new ATOM 0 HB THR A 18 11.914 3.925 -23.127 1.00 13.52 H new ATOM 0 HG1 THR A 18 10.671 2.767 -21.332 1.00 42.35 H new ATOM 0 HG21 THR A 18 14.087 2.981 -22.445 1.00 63.53 H new ATOM 0 HG22 THR A 18 14.087 4.758 -22.361 1.00 63.53 H new ATOM 0 HG23 THR A 18 13.943 3.797 -20.870 1.00 63.53 H new ATOM 279 N ARG A 19 10.528 4.447 -19.235 1.00 21.51 N ATOM 280 CA ARG A 19 10.483 4.200 -17.799 1.00 20.23 C ATOM 281 C ARG A 19 10.108 2.750 -17.508 1.00 22.43 C ATOM 282 O ARG A 19 9.979 1.936 -18.422 1.00 72.44 O ATOM 283 CB ARG A 19 9.480 5.141 -17.129 1.00 42.22 C ATOM 284 CG ARG A 19 9.724 6.610 -17.437 1.00 71.51 C ATOM 285 CD ARG A 19 10.681 7.237 -16.436 1.00 45.14 C ATOM 286 NE ARG A 19 10.412 8.659 -16.239 1.00 25.11 N ATOM 287 CZ ARG A 19 10.860 9.611 -17.050 1.00 4.13 C ATOM 288 NH1 ARG A 19 11.595 9.295 -18.107 1.00 72.32 N ATOM 289 NH2 ARG A 19 10.573 10.883 -16.803 1.00 43.05 N ATOM 0 H ARG A 19 9.644 4.287 -19.719 1.00 21.51 H new ATOM 0 HA ARG A 19 11.476 4.389 -17.392 1.00 20.23 H new ATOM 0 HB2 ARG A 19 8.473 4.873 -17.450 1.00 42.22 H new ATOM 0 HB3 ARG A 19 9.521 4.993 -16.050 1.00 42.22 H new ATOM 0 HG2 ARG A 19 10.132 6.709 -18.443 1.00 71.51 H new ATOM 0 HG3 ARG A 19 8.776 7.148 -17.422 1.00 71.51 H new ATOM 0 HD2 ARG A 19 10.599 6.717 -15.482 1.00 45.14 H new ATOM 0 HD3 ARG A 19 11.706 7.107 -16.783 1.00 45.14 H new ATOM 0 HE ARG A 19 9.849 8.936 -15.435 1.00 25.11 H new ATOM 0 HH11 ARG A 19 11.818 8.318 -18.300 1.00 72.32 H new ATOM 0 HH12 ARG A 19 11.937 10.028 -18.728 1.00 72.32 H new ATOM 0 HH21 ARG A 19 10.008 11.130 -15.990 1.00 43.05 H new ATOM 0 HH22 ARG A 19 10.917 11.614 -17.426 1.00 43.05 H new ATOM 303 N TYR A 20 9.936 2.434 -16.229 1.00 72.10 N ATOM 304 CA TYR A 20 9.579 1.081 -15.817 1.00 52.51 C ATOM 305 C TYR A 20 8.157 1.037 -15.266 1.00 52.32 C ATOM 306 O TYR A 20 7.640 2.038 -14.770 1.00 14.40 O ATOM 307 CB TYR A 20 10.562 0.571 -14.763 1.00 22.33 C ATOM 308 CG TYR A 20 9.987 0.535 -13.365 1.00 33.50 C ATOM 309 CD1 TYR A 20 9.209 -0.536 -12.941 1.00 15.43 C ATOM 310 CD2 TYR A 20 10.220 1.571 -12.469 1.00 71.52 C ATOM 311 CE1 TYR A 20 8.680 -0.573 -11.665 1.00 11.22 C ATOM 312 CE2 TYR A 20 9.697 1.541 -11.191 1.00 53.11 C ATOM 313 CZ TYR A 20 8.927 0.468 -10.794 1.00 22.53 C ATOM 314 OH TYR A 20 8.403 0.435 -9.522 1.00 11.12 O ATOM 0 H TYR A 20 10.038 3.096 -15.460 1.00 72.10 H new ATOM 0 HA TYR A 20 9.630 0.436 -16.694 1.00 52.51 H new ATOM 0 HB2 TYR A 20 10.889 -0.432 -15.038 1.00 22.33 H new ATOM 0 HB3 TYR A 20 11.447 1.207 -14.766 1.00 22.33 H new ATOM 0 HD1 TYR A 20 9.015 -1.353 -13.620 1.00 15.43 H new ATOM 0 HD2 TYR A 20 10.820 2.414 -12.777 1.00 71.52 H new ATOM 0 HE1 TYR A 20 8.077 -1.412 -11.351 1.00 11.22 H new ATOM 0 HE2 TYR A 20 9.890 2.354 -10.506 1.00 53.11 H new ATOM 0 HH TYR A 20 7.886 -0.389 -9.403 1.00 11.12 H new ATOM 324 N TYR A 21 7.531 -0.131 -15.357 1.00 55.41 N ATOM 325 CA TYR A 21 6.168 -0.307 -14.870 1.00 14.10 C ATOM 326 C TYR A 21 5.902 -1.766 -14.512 1.00 15.23 C ATOM 327 O TYR A 21 6.196 -2.672 -15.292 1.00 33.15 O ATOM 328 CB TYR A 21 5.163 0.163 -15.923 1.00 75.31 C ATOM 329 CG TYR A 21 4.970 -0.819 -17.057 1.00 22.12 C ATOM 330 CD1 TYR A 21 5.807 -0.802 -18.166 1.00 1.10 C ATOM 331 CD2 TYR A 21 3.952 -1.763 -17.020 1.00 15.04 C ATOM 332 CE1 TYR A 21 5.635 -1.696 -19.205 1.00 30.44 C ATOM 333 CE2 TYR A 21 3.773 -2.662 -18.053 1.00 32.21 C ATOM 334 CZ TYR A 21 4.617 -2.625 -19.143 1.00 52.12 C ATOM 335 OH TYR A 21 4.441 -3.518 -20.175 1.00 63.02 O ATOM 0 H TYR A 21 7.945 -0.970 -15.763 1.00 55.41 H new ATOM 0 HA TYR A 21 6.050 0.297 -13.970 1.00 14.10 H new ATOM 0 HB2 TYR A 21 4.202 0.342 -15.441 1.00 75.31 H new ATOM 0 HB3 TYR A 21 5.497 1.116 -16.332 1.00 75.31 H new ATOM 0 HD1 TYR A 21 6.606 -0.077 -18.217 1.00 1.10 H new ATOM 0 HD2 TYR A 21 3.289 -1.795 -16.168 1.00 15.04 H new ATOM 0 HE1 TYR A 21 6.293 -1.668 -20.061 1.00 30.44 H new ATOM 0 HE2 TYR A 21 2.976 -3.390 -18.007 1.00 32.21 H new ATOM 0 HH TYR A 21 3.682 -4.104 -19.974 1.00 63.02 H new ATOM 345 N TYR A 22 5.343 -1.984 -13.327 1.00 35.43 N ATOM 346 CA TYR A 22 5.038 -3.333 -12.863 1.00 14.44 C ATOM 347 C TYR A 22 3.531 -3.535 -12.728 1.00 4.33 C ATOM 348 O TYR A 22 2.805 -2.624 -12.333 1.00 54.24 O ATOM 349 CB TYR A 22 5.721 -3.599 -11.521 1.00 23.44 C ATOM 350 CG TYR A 22 5.774 -5.064 -11.148 1.00 41.15 C ATOM 351 CD1 TYR A 22 4.632 -5.737 -10.733 1.00 70.34 C ATOM 352 CD2 TYR A 22 6.966 -5.775 -11.213 1.00 5.40 C ATOM 353 CE1 TYR A 22 4.676 -7.075 -10.392 1.00 30.12 C ATOM 354 CE2 TYR A 22 7.020 -7.113 -10.875 1.00 15.03 C ATOM 355 CZ TYR A 22 5.872 -7.759 -10.464 1.00 52.42 C ATOM 356 OH TYR A 22 5.920 -9.092 -10.126 1.00 55.42 O ATOM 0 H TYR A 22 5.092 -1.245 -12.670 1.00 35.43 H new ATOM 0 HA TYR A 22 5.416 -4.039 -13.603 1.00 14.44 H new ATOM 0 HB2 TYR A 22 6.737 -3.204 -11.555 1.00 23.44 H new ATOM 0 HB3 TYR A 22 5.193 -3.053 -10.740 1.00 23.44 H new ATOM 0 HD1 TYR A 22 3.694 -5.205 -10.676 1.00 70.34 H new ATOM 0 HD2 TYR A 22 7.866 -5.272 -11.534 1.00 5.40 H new ATOM 0 HE1 TYR A 22 3.779 -7.583 -10.071 1.00 30.12 H new ATOM 0 HE2 TYR A 22 7.955 -7.650 -10.932 1.00 15.03 H new ATOM 0 HH TYR A 22 6.836 -9.424 -10.233 1.00 55.42 H new ATOM 366 N ASN A 23 3.070 -4.737 -13.058 1.00 44.30 N ATOM 367 CA ASN A 23 1.651 -5.060 -12.974 1.00 72.42 C ATOM 368 C ASN A 23 1.433 -6.353 -12.194 1.00 72.33 C ATOM 369 O ASN A 23 2.288 -7.238 -12.189 1.00 3.31 O ATOM 370 CB ASN A 23 1.052 -5.190 -14.376 1.00 64.34 C ATOM 371 CG ASN A 23 2.081 -5.614 -15.407 1.00 41.20 C ATOM 372 OD1 ASN A 23 2.204 -6.796 -15.728 1.00 42.11 O ATOM 373 ND2 ASN A 23 2.826 -4.647 -15.931 1.00 22.33 N ATOM 0 H ASN A 23 3.658 -5.503 -13.386 1.00 44.30 H new ATOM 0 HA ASN A 23 1.150 -4.249 -12.446 1.00 72.42 H new ATOM 0 HB2 ASN A 23 0.241 -5.918 -14.356 1.00 64.34 H new ATOM 0 HB3 ASN A 23 0.617 -4.236 -14.672 1.00 64.34 H new ATOM 0 HD21 ASN A 23 3.535 -4.871 -16.629 1.00 22.33 H new ATOM 0 HD22 ASN A 23 2.689 -3.681 -15.635 1.00 22.33 H new ATOM 380 N GLU A 24 0.281 -6.455 -11.537 1.00 44.14 N ATOM 381 CA GLU A 24 -0.048 -7.640 -10.754 1.00 54.22 C ATOM 382 C GLU A 24 -0.824 -8.649 -11.595 1.00 72.52 C ATOM 383 O GLU A 24 -0.703 -8.675 -12.819 1.00 71.45 O ATOM 384 CB GLU A 24 -0.866 -7.252 -9.521 1.00 13.44 C ATOM 385 CG GLU A 24 -0.463 -8.002 -8.262 1.00 75.03 C ATOM 386 CD GLU A 24 0.903 -7.590 -7.749 1.00 53.24 C ATOM 387 OE1 GLU A 24 1.688 -7.024 -8.539 1.00 34.23 O ATOM 388 OE2 GLU A 24 1.186 -7.833 -6.558 1.00 23.14 O ATOM 0 H GLU A 24 -0.439 -5.732 -11.532 1.00 44.14 H new ATOM 0 HA GLU A 24 0.885 -8.102 -10.432 1.00 54.22 H new ATOM 0 HB2 GLU A 24 -0.758 -6.182 -9.346 1.00 13.44 H new ATOM 0 HB3 GLU A 24 -1.921 -7.438 -9.722 1.00 13.44 H new ATOM 0 HG2 GLU A 24 -1.207 -7.826 -7.485 1.00 75.03 H new ATOM 0 HG3 GLU A 24 -0.462 -9.073 -8.466 1.00 75.03 H new ATOM 395 N GLU A 25 -1.620 -9.479 -10.928 1.00 73.21 N ATOM 396 CA GLU A 25 -2.415 -10.492 -11.614 1.00 45.51 C ATOM 397 C GLU A 25 -1.515 -11.518 -12.298 1.00 13.44 C ATOM 398 O GLU A 25 -1.977 -12.322 -13.106 1.00 70.54 O ATOM 399 CB GLU A 25 -3.335 -9.836 -12.646 1.00 33.52 C ATOM 400 CG GLU A 25 -4.065 -8.612 -12.120 1.00 33.23 C ATOM 401 CD GLU A 25 -5.500 -8.535 -12.604 1.00 71.44 C ATOM 402 OE1 GLU A 25 -5.714 -8.125 -13.764 1.00 40.11 O ATOM 403 OE2 GLU A 25 -6.409 -8.886 -11.823 1.00 71.42 O ATOM 0 H GLU A 25 -1.732 -9.470 -9.914 1.00 73.21 H new ATOM 0 HA GLU A 25 -3.023 -11.006 -10.870 1.00 45.51 H new ATOM 0 HB2 GLU A 25 -2.745 -9.550 -13.517 1.00 33.52 H new ATOM 0 HB3 GLU A 25 -4.068 -10.568 -12.984 1.00 33.52 H new ATOM 0 HG2 GLU A 25 -4.054 -8.627 -11.030 1.00 33.23 H new ATOM 0 HG3 GLU A 25 -3.532 -7.714 -12.432 1.00 33.23 H new ATOM 410 N SER A 26 -0.228 -11.482 -11.967 1.00 15.35 N ATOM 411 CA SER A 26 0.737 -12.405 -12.551 1.00 42.10 C ATOM 412 C SER A 26 2.155 -12.064 -12.102 1.00 70.11 C ATOM 413 O SER A 26 3.027 -12.930 -12.051 1.00 21.21 O ATOM 414 CB SER A 26 0.651 -12.367 -14.078 1.00 33.50 C ATOM 415 OG SER A 26 1.903 -12.673 -14.667 1.00 73.04 O ATOM 0 H SER A 26 0.170 -10.823 -11.297 1.00 15.35 H new ATOM 0 HA SER A 26 0.496 -13.410 -12.205 1.00 42.10 H new ATOM 0 HB2 SER A 26 -0.100 -13.079 -14.421 1.00 33.50 H new ATOM 0 HB3 SER A 26 0.325 -11.379 -14.403 1.00 33.50 H new ATOM 0 HG SER A 26 1.762 -13.203 -15.479 1.00 73.04 H new ATOM 421 N GLY A 27 2.377 -10.794 -11.778 1.00 2.14 N ATOM 422 CA GLY A 27 3.690 -10.359 -11.337 1.00 70.44 C ATOM 423 C GLY A 27 4.665 -10.204 -12.487 1.00 62.44 C ATOM 424 O GLY A 27 5.617 -10.975 -12.613 1.00 72.40 O ATOM 0 H GLY A 27 1.671 -10.058 -11.813 1.00 2.14 H new ATOM 0 HA2 GLY A 27 3.597 -9.408 -10.812 1.00 70.44 H new ATOM 0 HA3 GLY A 27 4.087 -11.080 -10.622 1.00 70.44 H new ATOM 428 N LYS A 28 4.429 -9.206 -13.331 1.00 54.41 N ATOM 429 CA LYS A 28 5.293 -8.951 -14.478 1.00 14.03 C ATOM 430 C LYS A 28 5.816 -7.518 -14.457 1.00 72.32 C ATOM 431 O LYS A 28 5.284 -6.662 -13.750 1.00 31.44 O ATOM 432 CB LYS A 28 4.534 -9.210 -15.781 1.00 51.44 C ATOM 433 CG LYS A 28 3.788 -10.532 -15.799 1.00 35.33 C ATOM 434 CD LYS A 28 4.726 -11.705 -15.568 1.00 72.11 C ATOM 435 CE LYS A 28 4.251 -12.951 -16.300 1.00 50.01 C ATOM 436 NZ LYS A 28 5.375 -13.664 -16.968 1.00 31.12 N ATOM 0 H LYS A 28 3.645 -8.559 -13.242 1.00 54.41 H new ATOM 0 HA LYS A 28 6.144 -9.630 -14.419 1.00 14.03 H new ATOM 0 HB2 LYS A 28 3.824 -8.400 -15.945 1.00 51.44 H new ATOM 0 HB3 LYS A 28 5.239 -9.189 -16.612 1.00 51.44 H new ATOM 0 HG2 LYS A 28 3.016 -10.526 -15.030 1.00 35.33 H new ATOM 0 HG3 LYS A 28 3.282 -10.652 -16.757 1.00 35.33 H new ATOM 0 HD2 LYS A 28 5.728 -11.443 -15.906 1.00 72.11 H new ATOM 0 HD3 LYS A 28 4.794 -11.913 -14.500 1.00 72.11 H new ATOM 0 HE2 LYS A 28 3.763 -13.623 -15.594 1.00 50.01 H new ATOM 0 HE3 LYS A 28 3.504 -12.673 -17.044 1.00 50.01 H new ATOM 0 HZ1 LYS A 28 5.010 -14.507 -17.456 1.00 31.12 H new ATOM 0 HZ2 LYS A 28 5.825 -13.031 -17.660 1.00 31.12 H new ATOM 0 HZ3 LYS A 28 6.076 -13.952 -16.255 1.00 31.12 H new ATOM 450 N CYS A 29 6.860 -7.263 -15.239 1.00 31.44 N ATOM 451 CA CYS A 29 7.455 -5.934 -15.311 1.00 73.44 C ATOM 452 C CYS A 29 7.969 -5.645 -16.719 1.00 0.03 C ATOM 453 O CYS A 29 8.369 -6.556 -17.443 1.00 53.31 O ATOM 454 CB CYS A 29 8.598 -5.809 -14.303 1.00 1.52 C ATOM 455 SG CYS A 29 9.128 -4.094 -13.990 1.00 23.01 S ATOM 0 H CYS A 29 7.311 -7.960 -15.832 1.00 31.44 H new ATOM 0 HA CYS A 29 6.684 -5.203 -15.067 1.00 73.44 H new ATOM 0 HB2 CYS A 29 8.288 -6.260 -13.360 1.00 1.52 H new ATOM 0 HB3 CYS A 29 9.452 -6.382 -14.665 1.00 1.52 H new ATOM 460 N GLU A 30 7.955 -4.371 -17.097 1.00 44.34 N ATOM 461 CA GLU A 30 8.420 -3.962 -18.418 1.00 10.02 C ATOM 462 C GLU A 30 8.715 -2.465 -18.451 1.00 62.24 C ATOM 463 O GLU A 30 8.715 -1.797 -17.417 1.00 41.31 O ATOM 464 CB GLU A 30 7.376 -4.311 -19.481 1.00 22.12 C ATOM 465 CG GLU A 30 7.721 -5.551 -20.288 1.00 72.30 C ATOM 466 CD GLU A 30 8.152 -5.224 -21.705 1.00 35.33 C ATOM 467 OE1 GLU A 30 9.334 -4.871 -21.898 1.00 31.40 O ATOM 468 OE2 GLU A 30 7.307 -5.321 -22.619 1.00 41.14 O ATOM 0 H GLU A 30 7.627 -3.605 -16.509 1.00 44.34 H new ATOM 0 HA GLU A 30 9.342 -4.501 -18.634 1.00 10.02 H new ATOM 0 HB2 GLU A 30 6.411 -4.460 -18.996 1.00 22.12 H new ATOM 0 HB3 GLU A 30 7.264 -3.465 -20.160 1.00 22.12 H new ATOM 0 HG2 GLU A 30 8.520 -6.096 -19.786 1.00 72.30 H new ATOM 0 HG3 GLU A 30 6.855 -6.212 -20.319 1.00 72.30 H new ATOM 475 N THR A 31 8.968 -1.944 -19.648 1.00 74.43 N ATOM 476 CA THR A 31 9.266 -0.528 -19.818 1.00 63.10 C ATOM 477 C THR A 31 8.201 0.161 -20.664 1.00 23.14 C ATOM 478 O THR A 31 7.562 -0.467 -21.507 1.00 74.52 O ATOM 479 CB THR A 31 10.643 -0.319 -20.477 1.00 30.23 C ATOM 480 OG1 THR A 31 10.578 -0.659 -21.866 1.00 71.12 O ATOM 481 CG2 THR A 31 11.705 -1.166 -19.791 1.00 73.04 C ATOM 0 H THR A 31 8.972 -2.483 -20.514 1.00 74.43 H new ATOM 0 HA THR A 31 9.277 -0.086 -18.822 1.00 63.10 H new ATOM 0 HB THR A 31 10.916 0.731 -20.373 1.00 30.23 H new ATOM 0 HG1 THR A 31 11.457 -0.522 -22.278 1.00 71.12 H new ATOM 0 HG21 THR A 31 12.669 -1.002 -20.273 1.00 73.04 H new ATOM 0 HG22 THR A 31 11.772 -0.884 -18.740 1.00 73.04 H new ATOM 0 HG23 THR A 31 11.436 -2.219 -19.868 1.00 73.04 H new ATOM 489 N PHE A 32 8.016 1.456 -20.433 1.00 1.51 N ATOM 490 CA PHE A 32 7.028 2.231 -21.174 1.00 14.31 C ATOM 491 C PHE A 32 7.614 3.563 -21.633 1.00 55.14 C ATOM 492 O PHE A 32 8.675 3.980 -21.168 1.00 72.32 O ATOM 493 CB PHE A 32 5.789 2.477 -20.310 1.00 11.11 C ATOM 494 CG PHE A 32 4.583 2.903 -21.098 1.00 21.51 C ATOM 495 CD1 PHE A 32 3.993 2.039 -22.007 1.00 22.12 C ATOM 496 CD2 PHE A 32 4.039 4.166 -20.929 1.00 63.45 C ATOM 497 CE1 PHE A 32 2.884 2.428 -22.734 1.00 1.33 C ATOM 498 CE2 PHE A 32 2.930 4.560 -21.653 1.00 51.53 C ATOM 499 CZ PHE A 32 2.351 3.690 -22.556 1.00 0.11 C ATOM 0 H PHE A 32 8.537 1.991 -19.738 1.00 1.51 H new ATOM 0 HA PHE A 32 6.740 1.658 -22.055 1.00 14.31 H new ATOM 0 HB2 PHE A 32 5.551 1.565 -19.762 1.00 11.11 H new ATOM 0 HB3 PHE A 32 6.019 3.243 -19.570 1.00 11.11 H new ATOM 0 HD1 PHE A 32 4.405 1.051 -22.149 1.00 22.12 H new ATOM 0 HD2 PHE A 32 4.487 4.850 -20.223 1.00 63.45 H new ATOM 0 HE1 PHE A 32 2.434 1.746 -23.441 1.00 1.33 H new ATOM 0 HE2 PHE A 32 2.516 5.548 -21.513 1.00 51.53 H new ATOM 0 HZ PHE A 32 1.483 3.996 -23.122 1.00 0.11 H new ATOM 509 N ILE A 33 6.915 4.225 -22.549 1.00 51.42 N ATOM 510 CA ILE A 33 7.365 5.510 -23.071 1.00 60.33 C ATOM 511 C ILE A 33 6.663 6.666 -22.367 1.00 70.13 C ATOM 512 O ILE A 33 5.437 6.689 -22.261 1.00 35.23 O ATOM 513 CB ILE A 33 7.116 5.620 -24.587 1.00 63.42 C ATOM 514 CG1 ILE A 33 7.623 4.365 -25.301 1.00 72.24 C ATOM 515 CG2 ILE A 33 7.792 6.863 -25.146 1.00 70.21 C ATOM 516 CD1 ILE A 33 6.514 3.479 -25.826 1.00 44.21 C ATOM 0 H ILE A 33 6.035 3.893 -22.945 1.00 51.42 H new ATOM 0 HA ILE A 33 8.437 5.569 -22.882 1.00 60.33 H new ATOM 0 HB ILE A 33 6.043 5.705 -24.759 1.00 63.42 H new ATOM 0 HG12 ILE A 33 8.263 4.663 -26.131 1.00 72.24 H new ATOM 0 HG13 ILE A 33 8.242 3.790 -24.612 1.00 72.24 H new ATOM 0 HG21 ILE A 33 7.607 6.927 -26.218 1.00 70.21 H new ATOM 0 HG22 ILE A 33 7.389 7.749 -24.655 1.00 70.21 H new ATOM 0 HG23 ILE A 33 8.865 6.806 -24.966 1.00 70.21 H new ATOM 0 HD11 ILE A 33 6.946 2.609 -26.320 1.00 44.21 H new ATOM 0 HD12 ILE A 33 5.887 3.151 -24.997 1.00 44.21 H new ATOM 0 HD13 ILE A 33 5.909 4.038 -26.540 1.00 44.21 H new ATOM 528 N TYR A 34 7.448 7.625 -21.890 1.00 23.12 N ATOM 529 CA TYR A 34 6.902 8.785 -21.195 1.00 64.21 C ATOM 530 C TYR A 34 7.747 10.027 -21.462 1.00 70.01 C ATOM 531 O TYR A 34 8.936 9.930 -21.763 1.00 52.54 O ATOM 532 CB TYR A 34 6.830 8.517 -19.691 1.00 1.21 C ATOM 533 CG TYR A 34 5.557 9.017 -19.047 1.00 54.44 C ATOM 534 CD1 TYR A 34 5.345 10.376 -18.844 1.00 70.31 C ATOM 535 CD2 TYR A 34 4.565 8.132 -18.642 1.00 5.31 C ATOM 536 CE1 TYR A 34 4.183 10.837 -18.256 1.00 3.41 C ATOM 537 CE2 TYR A 34 3.400 8.585 -18.054 1.00 41.14 C ATOM 538 CZ TYR A 34 3.214 9.938 -17.863 1.00 52.43 C ATOM 539 OH TYR A 34 2.055 10.393 -17.277 1.00 50.31 O ATOM 0 H TYR A 34 8.465 7.622 -21.972 1.00 23.12 H new ATOM 0 HA TYR A 34 5.896 8.964 -21.574 1.00 64.21 H new ATOM 0 HB2 TYR A 34 6.918 7.445 -19.517 1.00 1.21 H new ATOM 0 HB3 TYR A 34 7.683 8.990 -19.205 1.00 1.21 H new ATOM 0 HD1 TYR A 34 6.101 11.083 -19.151 1.00 70.31 H new ATOM 0 HD2 TYR A 34 4.707 7.072 -18.790 1.00 5.31 H new ATOM 0 HE1 TYR A 34 4.034 11.896 -18.105 1.00 3.41 H new ATOM 0 HE2 TYR A 34 2.639 7.883 -17.746 1.00 41.14 H new ATOM 0 HH TYR A 34 1.484 9.631 -17.046 1.00 50.31 H new ATOM 549 N GLY A 35 7.122 11.195 -21.348 1.00 42.23 N ATOM 550 CA GLY A 35 7.830 12.441 -21.580 1.00 22.33 C ATOM 551 C GLY A 35 7.117 13.634 -20.975 1.00 71.04 C ATOM 552 O GLY A 35 5.944 13.547 -20.613 1.00 44.24 O ATOM 0 H GLY A 35 6.138 11.301 -21.099 1.00 42.23 H new ATOM 0 HA2 GLY A 35 8.833 12.369 -21.159 1.00 22.33 H new ATOM 0 HA3 GLY A 35 7.945 12.596 -22.653 1.00 22.33 H new ATOM 556 N GLY A 36 7.827 14.752 -20.864 1.00 44.54 N ATOM 557 CA GLY A 36 7.239 15.952 -20.297 1.00 70.24 C ATOM 558 C GLY A 36 6.861 15.779 -18.840 1.00 35.52 C ATOM 559 O GLY A 36 7.677 16.008 -17.947 1.00 52.23 O ATOM 0 H GLY A 36 8.799 14.849 -21.157 1.00 44.54 H new ATOM 0 HA2 GLY A 36 7.944 16.778 -20.391 1.00 70.24 H new ATOM 0 HA3 GLY A 36 6.352 16.224 -20.869 1.00 70.24 H new ATOM 563 N VAL A 37 5.618 15.374 -18.597 1.00 30.43 N ATOM 564 CA VAL A 37 5.132 15.170 -17.237 1.00 4.40 C ATOM 565 C VAL A 37 5.592 13.826 -16.685 1.00 32.24 C ATOM 566 O VAL A 37 5.969 12.929 -17.438 1.00 41.40 O ATOM 567 CB VAL A 37 3.595 15.241 -17.174 1.00 20.23 C ATOM 568 CG1 VAL A 37 3.129 15.463 -15.743 1.00 0.50 C ATOM 569 CG2 VAL A 37 3.074 16.338 -18.090 1.00 22.13 C ATOM 0 H VAL A 37 4.929 15.181 -19.324 1.00 30.43 H new ATOM 0 HA VAL A 37 5.550 15.971 -16.628 1.00 4.40 H new ATOM 0 HB VAL A 37 3.190 14.290 -17.519 1.00 20.23 H new ATOM 0 HG11 VAL A 37 2.040 15.511 -15.718 1.00 0.50 H new ATOM 0 HG12 VAL A 37 3.471 14.639 -15.117 1.00 0.50 H new ATOM 0 HG13 VAL A 37 3.542 16.399 -15.367 1.00 0.50 H new ATOM 0 HG21 VAL A 37 1.986 16.374 -18.033 1.00 22.13 H new ATOM 0 HG22 VAL A 37 3.485 17.298 -17.778 1.00 22.13 H new ATOM 0 HG23 VAL A 37 3.377 16.129 -19.116 1.00 22.13 H new ATOM 579 N GLY A 38 5.557 13.692 -15.362 1.00 52.11 N ATOM 580 CA GLY A 38 5.972 12.453 -14.730 1.00 51.24 C ATOM 581 C GLY A 38 4.855 11.431 -14.670 1.00 35.33 C ATOM 582 O GLY A 38 3.694 11.780 -14.457 1.00 43.54 O ATOM 0 H GLY A 38 5.249 14.420 -14.717 1.00 52.11 H new ATOM 0 HA2 GLY A 38 6.815 12.033 -15.279 1.00 51.24 H new ATOM 0 HA3 GLY A 38 6.322 12.664 -13.720 1.00 51.24 H new ATOM 586 N GLY A 39 5.204 10.162 -14.858 1.00 64.23 N ATOM 587 CA GLY A 39 4.211 9.105 -14.822 1.00 34.01 C ATOM 588 C GLY A 39 3.860 8.687 -13.408 1.00 0.24 C ATOM 589 O GLY A 39 4.537 9.070 -12.455 1.00 22.15 O ATOM 0 H GLY A 39 6.158 9.847 -15.035 1.00 64.23 H new ATOM 0 HA2 GLY A 39 3.309 9.441 -15.333 1.00 34.01 H new ATOM 0 HA3 GLY A 39 4.585 8.241 -15.371 1.00 34.01 H new ATOM 593 N ASN A 40 2.797 7.901 -13.271 1.00 24.33 N ATOM 594 CA ASN A 40 2.357 7.433 -11.962 1.00 34.53 C ATOM 595 C ASN A 40 3.444 6.603 -11.286 1.00 61.43 C ATOM 596 O ASN A 40 4.591 6.583 -11.732 1.00 61.44 O ATOM 597 CB ASN A 40 1.077 6.604 -12.097 1.00 45.05 C ATOM 598 CG ASN A 40 0.115 7.189 -13.113 1.00 61.54 C ATOM 599 OD1 ASN A 40 -0.352 6.492 -14.015 1.00 1.22 O ATOM 600 ND2 ASN A 40 -0.186 8.474 -12.972 1.00 4.23 N ATOM 0 H ASN A 40 2.225 7.575 -14.050 1.00 24.33 H new ATOM 0 HA ASN A 40 2.153 8.306 -11.342 1.00 34.53 H new ATOM 0 HB2 ASN A 40 1.335 5.586 -12.389 1.00 45.05 H new ATOM 0 HB3 ASN A 40 0.584 6.542 -11.127 1.00 45.05 H new ATOM 0 HD21 ASN A 40 -0.828 8.922 -13.626 1.00 4.23 H new ATOM 0 HD22 ASN A 40 0.224 9.013 -12.210 1.00 4.23 H new ATOM 607 N SER A 41 3.075 5.918 -10.208 1.00 52.32 N ATOM 608 CA SER A 41 4.019 5.089 -9.469 1.00 21.22 C ATOM 609 C SER A 41 4.563 3.968 -10.350 1.00 3.24 C ATOM 610 O SER A 41 5.583 3.356 -10.035 1.00 13.05 O ATOM 611 CB SER A 41 3.348 4.497 -8.228 1.00 12.21 C ATOM 612 OG SER A 41 4.241 3.659 -7.516 1.00 20.24 O ATOM 0 H SER A 41 2.129 5.921 -9.827 1.00 52.32 H new ATOM 0 HA SER A 41 4.852 5.720 -9.157 1.00 21.22 H new ATOM 0 HB2 SER A 41 3.003 5.302 -7.578 1.00 12.21 H new ATOM 0 HB3 SER A 41 2.467 3.927 -8.524 1.00 12.21 H new ATOM 0 HG SER A 41 4.206 3.879 -6.562 1.00 20.24 H new ATOM 618 N ASN A 42 3.874 3.706 -11.456 1.00 25.04 N ATOM 619 CA ASN A 42 4.287 2.659 -12.383 1.00 23.21 C ATOM 620 C ASN A 42 5.112 3.240 -13.527 1.00 64.22 C ATOM 621 O ASN A 42 5.104 2.715 -14.640 1.00 4.50 O ATOM 622 CB ASN A 42 3.063 1.931 -12.941 1.00 33.23 C ATOM 623 CG ASN A 42 3.192 0.423 -12.842 1.00 13.00 C ATOM 624 OD1 ASN A 42 3.866 -0.097 -11.953 1.00 1.53 O ATOM 625 ND2 ASN A 42 2.544 -0.287 -13.758 1.00 71.31 N ATOM 0 H ASN A 42 3.028 4.204 -11.732 1.00 25.04 H new ATOM 0 HA ASN A 42 4.906 1.948 -11.836 1.00 23.21 H new ATOM 0 HB2 ASN A 42 2.174 2.253 -12.399 1.00 33.23 H new ATOM 0 HB3 ASN A 42 2.920 2.213 -13.984 1.00 33.23 H new ATOM 0 HD21 ASN A 42 2.593 -1.306 -13.743 1.00 71.31 H new ATOM 0 HD22 ASN A 42 1.997 0.186 -14.477 1.00 71.31 H new ATOM 632 N ASN A 43 5.824 4.326 -13.244 1.00 62.02 N ATOM 633 CA ASN A 43 6.655 4.979 -14.249 1.00 61.44 C ATOM 634 C ASN A 43 7.867 5.645 -13.605 1.00 31.54 C ATOM 635 O ASN A 43 7.767 6.742 -13.056 1.00 11.12 O ATOM 636 CB ASN A 43 5.838 6.018 -15.020 1.00 61.41 C ATOM 637 CG ASN A 43 5.368 5.501 -16.366 1.00 72.21 C ATOM 638 OD1 ASN A 43 4.286 4.925 -16.479 1.00 34.24 O ATOM 639 ND2 ASN A 43 6.182 5.705 -17.395 1.00 72.13 N ATOM 0 H ASN A 43 5.842 4.772 -12.327 1.00 62.02 H new ATOM 0 HA ASN A 43 7.008 4.216 -14.943 1.00 61.44 H new ATOM 0 HB2 ASN A 43 4.973 6.311 -14.424 1.00 61.41 H new ATOM 0 HB3 ASN A 43 6.441 6.914 -15.168 1.00 61.41 H new ATOM 0 HD21 ASN A 43 5.919 5.379 -18.325 1.00 72.13 H new ATOM 0 HD22 ASN A 43 7.070 6.187 -17.255 1.00 72.13 H new ATOM 646 N PHE A 44 9.012 4.973 -13.676 1.00 14.25 N ATOM 647 CA PHE A 44 10.243 5.499 -13.099 1.00 3.13 C ATOM 648 C PHE A 44 11.456 5.066 -13.917 1.00 73.44 C ATOM 649 O PHE A 44 11.431 4.030 -14.584 1.00 41.22 O ATOM 650 CB PHE A 44 10.396 5.027 -11.651 1.00 71.13 C ATOM 651 CG PHE A 44 9.732 5.932 -10.653 1.00 25.55 C ATOM 652 CD1 PHE A 44 8.395 5.768 -10.331 1.00 73.12 C ATOM 653 CD2 PHE A 44 10.447 6.946 -10.035 1.00 73.13 C ATOM 654 CE1 PHE A 44 7.781 6.598 -9.412 1.00 42.42 C ATOM 655 CE2 PHE A 44 9.839 7.779 -9.115 1.00 52.14 C ATOM 656 CZ PHE A 44 8.504 7.606 -8.804 1.00 62.04 C ATOM 0 H PHE A 44 9.112 4.064 -14.127 1.00 14.25 H new ATOM 0 HA PHE A 44 10.185 6.587 -13.115 1.00 3.13 H new ATOM 0 HB2 PHE A 44 9.976 4.026 -11.557 1.00 71.13 H new ATOM 0 HB3 PHE A 44 11.457 4.952 -11.412 1.00 71.13 H new ATOM 0 HD1 PHE A 44 7.825 4.982 -10.804 1.00 73.12 H new ATOM 0 HD2 PHE A 44 11.491 7.087 -10.275 1.00 73.13 H new ATOM 0 HE1 PHE A 44 6.738 6.459 -9.170 1.00 42.42 H new ATOM 0 HE2 PHE A 44 10.407 8.565 -8.639 1.00 52.14 H new ATOM 0 HZ PHE A 44 8.027 8.257 -8.087 1.00 62.04 H new ATOM 666 N LEU A 45 12.515 5.865 -13.863 1.00 23.03 N ATOM 667 CA LEU A 45 13.738 5.566 -14.599 1.00 65.42 C ATOM 668 C LEU A 45 14.480 4.392 -13.968 1.00 65.32 C ATOM 669 O LEU A 45 15.530 3.971 -14.457 1.00 11.04 O ATOM 670 CB LEU A 45 14.647 6.796 -14.640 1.00 31.44 C ATOM 671 CG LEU A 45 14.130 7.985 -15.449 1.00 41.41 C ATOM 672 CD1 LEU A 45 13.198 8.841 -14.605 1.00 72.32 C ATOM 673 CD2 LEU A 45 15.291 8.818 -15.975 1.00 32.55 C ATOM 0 H LEU A 45 12.552 6.726 -13.317 1.00 23.03 H new ATOM 0 HA LEU A 45 13.462 5.293 -15.617 1.00 65.42 H new ATOM 0 HB2 LEU A 45 14.823 7.127 -13.617 1.00 31.44 H new ATOM 0 HB3 LEU A 45 15.612 6.496 -15.048 1.00 31.44 H new ATOM 0 HG LEU A 45 13.567 7.603 -16.301 1.00 41.41 H new ATOM 0 HD11 LEU A 45 12.840 9.683 -15.198 1.00 72.32 H new ATOM 0 HD12 LEU A 45 12.349 8.241 -14.278 1.00 72.32 H new ATOM 0 HD13 LEU A 45 13.736 9.214 -13.734 1.00 72.32 H new ATOM 0 HD21 LEU A 45 14.904 9.660 -16.549 1.00 32.55 H new ATOM 0 HD22 LEU A 45 15.881 9.190 -15.137 1.00 32.55 H new ATOM 0 HD23 LEU A 45 15.920 8.201 -16.616 1.00 32.55 H new ATOM 685 N THR A 46 13.927 3.864 -12.880 1.00 45.52 N ATOM 686 CA THR A 46 14.536 2.739 -12.183 1.00 34.52 C ATOM 687 C THR A 46 14.441 1.463 -13.011 1.00 61.45 C ATOM 688 O THR A 46 13.456 1.238 -13.715 1.00 32.12 O ATOM 689 CB THR A 46 13.870 2.499 -10.815 1.00 13.13 C ATOM 690 OG1 THR A 46 12.550 3.056 -10.808 1.00 23.41 O ATOM 691 CG2 THR A 46 14.693 3.120 -9.696 1.00 70.31 C ATOM 0 H THR A 46 13.058 4.198 -12.463 1.00 45.52 H new ATOM 0 HA THR A 46 15.585 2.993 -12.029 1.00 34.52 H new ATOM 0 HB THR A 46 13.811 1.423 -10.648 1.00 13.13 H new ATOM 0 HG1 THR A 46 11.925 2.421 -11.217 1.00 23.41 H new ATOM 0 HG21 THR A 46 14.203 2.938 -8.740 1.00 70.31 H new ATOM 0 HG22 THR A 46 15.687 2.674 -9.685 1.00 70.31 H new ATOM 0 HG23 THR A 46 14.779 4.194 -9.861 1.00 70.31 H new ATOM 699 N LYS A 47 15.471 0.628 -12.924 1.00 5.20 N ATOM 700 CA LYS A 47 15.505 -0.628 -13.664 1.00 54.41 C ATOM 701 C LYS A 47 15.323 -1.817 -12.726 1.00 42.13 C ATOM 702 O LYS A 47 14.212 -2.315 -12.550 1.00 61.20 O ATOM 703 CB LYS A 47 16.826 -0.761 -14.424 1.00 3.20 C ATOM 704 CG LYS A 47 16.724 -0.386 -15.892 1.00 61.55 C ATOM 705 CD LYS A 47 16.305 -1.574 -16.743 1.00 23.12 C ATOM 706 CE LYS A 47 17.443 -2.570 -16.909 1.00 2.34 C ATOM 707 NZ LYS A 47 17.347 -3.312 -18.196 1.00 22.43 N ATOM 0 H LYS A 47 16.295 0.799 -12.347 1.00 5.20 H new ATOM 0 HA LYS A 47 14.682 -0.622 -14.378 1.00 54.41 H new ATOM 0 HB2 LYS A 47 17.575 -0.128 -13.947 1.00 3.20 H new ATOM 0 HB3 LYS A 47 17.179 -1.789 -14.344 1.00 3.20 H new ATOM 0 HG2 LYS A 47 16.002 0.422 -16.013 1.00 61.55 H new ATOM 0 HG3 LYS A 47 17.686 -0.009 -16.240 1.00 61.55 H new ATOM 0 HD2 LYS A 47 15.451 -2.070 -16.282 1.00 23.12 H new ATOM 0 HD3 LYS A 47 15.980 -1.224 -17.723 1.00 23.12 H new ATOM 0 HE2 LYS A 47 18.396 -2.043 -16.864 1.00 2.34 H new ATOM 0 HE3 LYS A 47 17.430 -3.278 -16.080 1.00 2.34 H new ATOM 0 HZ1 LYS A 47 18.140 -3.981 -18.271 1.00 22.43 H new ATOM 0 HZ2 LYS A 47 16.449 -3.835 -18.229 1.00 22.43 H new ATOM 0 HZ3 LYS A 47 17.385 -2.639 -18.988 1.00 22.43 H new ATOM 721 N GLU A 48 16.422 -2.265 -12.127 1.00 32.03 N ATOM 722 CA GLU A 48 16.382 -3.395 -11.206 1.00 71.44 C ATOM 723 C GLU A 48 15.416 -3.127 -10.056 1.00 1.51 C ATOM 724 O GLU A 48 14.660 -4.008 -9.647 1.00 60.01 O ATOM 725 CB GLU A 48 17.780 -3.683 -10.656 1.00 63.21 C ATOM 726 CG GLU A 48 18.399 -4.959 -11.202 1.00 75.33 C ATOM 727 CD GLU A 48 19.364 -5.604 -10.227 1.00 10.23 C ATOM 728 OE1 GLU A 48 20.241 -4.887 -9.701 1.00 25.43 O ATOM 729 OE2 GLU A 48 19.243 -6.824 -9.989 1.00 55.43 O ATOM 0 H GLU A 48 17.350 -1.863 -12.263 1.00 32.03 H new ATOM 0 HA GLU A 48 16.030 -4.267 -11.757 1.00 71.44 H new ATOM 0 HB2 GLU A 48 18.434 -2.843 -10.891 1.00 63.21 H new ATOM 0 HB3 GLU A 48 17.727 -3.751 -9.569 1.00 63.21 H new ATOM 0 HG2 GLU A 48 17.607 -5.667 -11.445 1.00 75.33 H new ATOM 0 HG3 GLU A 48 18.923 -4.735 -12.131 1.00 75.33 H new ATOM 736 N ASP A 49 15.448 -1.904 -9.538 1.00 41.42 N ATOM 737 CA ASP A 49 14.576 -1.517 -8.435 1.00 71.12 C ATOM 738 C ASP A 49 13.136 -1.942 -8.706 1.00 61.23 C ATOM 739 O ASP A 49 12.378 -2.232 -7.780 1.00 50.51 O ATOM 740 CB ASP A 49 14.641 -0.006 -8.211 1.00 11.40 C ATOM 741 CG ASP A 49 15.813 0.400 -7.339 1.00 51.53 C ATOM 742 OD1 ASP A 49 16.665 -0.466 -7.049 1.00 12.43 O ATOM 743 OD2 ASP A 49 15.879 1.584 -6.948 1.00 51.54 O ATOM 0 H ASP A 49 16.069 -1.163 -9.864 1.00 41.42 H new ATOM 0 HA ASP A 49 14.923 -2.025 -7.535 1.00 71.12 H new ATOM 0 HB2 ASP A 49 14.717 0.498 -9.174 1.00 11.40 H new ATOM 0 HB3 ASP A 49 13.713 0.330 -7.747 1.00 11.40 H new ATOM 748 N CYS A 50 12.765 -1.977 -9.982 1.00 10.32 N ATOM 749 CA CYS A 50 11.416 -2.365 -10.376 1.00 41.50 C ATOM 750 C CYS A 50 10.921 -3.540 -9.538 1.00 64.35 C ATOM 751 O CYS A 50 9.892 -3.451 -8.869 1.00 54.43 O ATOM 752 CB CYS A 50 11.382 -2.732 -11.861 1.00 11.31 C ATOM 753 SG CYS A 50 9.929 -3.716 -12.350 1.00 62.01 S ATOM 0 H CYS A 50 13.380 -1.741 -10.761 1.00 10.32 H new ATOM 0 HA CYS A 50 10.755 -1.515 -10.203 1.00 41.50 H new ATOM 0 HB2 CYS A 50 11.403 -1.816 -12.451 1.00 11.31 H new ATOM 0 HB3 CYS A 50 12.285 -3.290 -12.107 1.00 11.31 H new ATOM 758 N CYS A 51 11.663 -4.642 -9.580 1.00 74.43 N ATOM 759 CA CYS A 51 11.301 -5.837 -8.826 1.00 40.34 C ATOM 760 C CYS A 51 11.156 -5.519 -7.341 1.00 35.00 C ATOM 761 O CYS A 51 10.191 -5.934 -6.699 1.00 14.34 O ATOM 762 CB CYS A 51 12.354 -6.929 -9.025 1.00 0.21 C ATOM 763 SG CYS A 51 11.917 -8.529 -8.271 1.00 4.53 S ATOM 0 H CYS A 51 12.518 -4.732 -10.128 1.00 74.43 H new ATOM 0 HA CYS A 51 10.341 -6.195 -9.198 1.00 40.34 H new ATOM 0 HB2 CYS A 51 12.514 -7.074 -10.093 1.00 0.21 H new ATOM 0 HB3 CYS A 51 13.300 -6.588 -8.605 1.00 0.21 H new ATOM 768 N ARG A 52 12.120 -4.781 -6.802 1.00 44.32 N ATOM 769 CA ARG A 52 12.101 -4.408 -5.393 1.00 34.01 C ATOM 770 C ARG A 52 10.846 -3.605 -5.060 1.00 63.14 C ATOM 771 O ARG A 52 10.257 -3.771 -3.993 1.00 41.00 O ATOM 772 CB ARG A 52 13.348 -3.595 -5.041 1.00 33.01 C ATOM 773 CG ARG A 52 13.989 -4.003 -3.725 1.00 2.13 C ATOM 774 CD ARG A 52 12.996 -3.931 -2.575 1.00 44.51 C ATOM 775 NE ARG A 52 13.649 -3.614 -1.307 1.00 70.15 N ATOM 776 CZ ARG A 52 14.387 -4.482 -0.624 1.00 12.10 C ATOM 777 NH1 ARG A 52 14.565 -5.712 -1.084 1.00 62.51 N ATOM 778 NH2 ARG A 52 14.948 -4.119 0.522 1.00 24.12 N ATOM 0 H ARG A 52 12.925 -4.429 -7.320 1.00 44.32 H new ATOM 0 HA ARG A 52 12.094 -5.323 -4.801 1.00 34.01 H new ATOM 0 HB2 ARG A 52 14.080 -3.704 -5.841 1.00 33.01 H new ATOM 0 HB3 ARG A 52 13.082 -2.539 -4.994 1.00 33.01 H new ATOM 0 HG2 ARG A 52 14.378 -5.018 -3.808 1.00 2.13 H new ATOM 0 HG3 ARG A 52 14.838 -3.352 -3.515 1.00 2.13 H new ATOM 0 HD2 ARG A 52 12.242 -3.175 -2.794 1.00 44.51 H new ATOM 0 HD3 ARG A 52 12.475 -4.884 -2.486 1.00 44.51 H new ATOM 0 HE ARG A 52 13.532 -2.675 -0.926 1.00 70.15 H new ATOM 0 HH11 ARG A 52 14.135 -5.994 -1.965 1.00 62.51 H new ATOM 0 HH12 ARG A 52 15.132 -6.376 -0.557 1.00 62.51 H new ATOM 0 HH21 ARG A 52 14.813 -3.173 0.879 1.00 24.12 H new ATOM 0 HH22 ARG A 52 15.515 -4.786 1.046 1.00 24.12 H new ATOM 792 N GLU A 53 10.445 -2.735 -5.982 1.00 2.00 N ATOM 793 CA GLU A 53 9.262 -1.906 -5.785 1.00 40.21 C ATOM 794 C GLU A 53 8.033 -2.768 -5.510 1.00 42.13 C ATOM 795 O GLU A 53 7.119 -2.356 -4.796 1.00 54.21 O ATOM 796 CB GLU A 53 9.018 -1.027 -7.014 1.00 13.15 C ATOM 797 CG GLU A 53 9.384 0.432 -6.801 1.00 4.13 C ATOM 798 CD GLU A 53 10.469 0.905 -7.749 1.00 0.41 C ATOM 799 OE1 GLU A 53 11.446 0.155 -7.954 1.00 32.41 O ATOM 800 OE2 GLU A 53 10.342 2.026 -8.285 1.00 75.43 O ATOM 0 H GLU A 53 10.922 -2.586 -6.872 1.00 2.00 H new ATOM 0 HA GLU A 53 9.437 -1.267 -4.919 1.00 40.21 H new ATOM 0 HB2 GLU A 53 9.595 -1.419 -7.851 1.00 13.15 H new ATOM 0 HB3 GLU A 53 7.967 -1.092 -7.294 1.00 13.15 H new ATOM 0 HG2 GLU A 53 8.495 1.049 -6.935 1.00 4.13 H new ATOM 0 HG3 GLU A 53 9.718 0.573 -5.773 1.00 4.13 H new ATOM 807 N CYS A 54 8.019 -3.967 -6.083 1.00 52.21 N ATOM 808 CA CYS A 54 6.903 -4.888 -5.902 1.00 44.02 C ATOM 809 C CYS A 54 7.328 -6.101 -5.080 1.00 71.40 C ATOM 810 O CYS A 54 6.503 -6.943 -4.725 1.00 10.44 O ATOM 811 CB CYS A 54 6.364 -5.342 -7.260 1.00 40.42 C ATOM 812 SG CYS A 54 4.547 -5.303 -7.389 1.00 43.12 S ATOM 0 H CYS A 54 8.768 -4.324 -6.677 1.00 52.21 H new ATOM 0 HA CYS A 54 6.114 -4.363 -5.363 1.00 44.02 H new ATOM 0 HB2 CYS A 54 6.787 -4.706 -8.038 1.00 40.42 H new ATOM 0 HB3 CYS A 54 6.710 -6.357 -7.455 1.00 40.42 H new ATOM 817 N ALA A 55 8.620 -6.184 -4.781 1.00 63.25 N ATOM 818 CA ALA A 55 9.154 -7.292 -4.000 1.00 23.43 C ATOM 819 C ALA A 55 8.634 -7.254 -2.567 1.00 21.33 C ATOM 820 O ALA A 55 8.778 -8.221 -1.819 1.00 64.12 O ATOM 821 CB ALA A 55 10.675 -7.262 -4.012 1.00 24.30 C ATOM 0 H ALA A 55 9.317 -5.496 -5.068 1.00 63.25 H new ATOM 0 HA ALA A 55 8.816 -8.222 -4.457 1.00 23.43 H new ATOM 0 HB1 ALA A 55 11.060 -8.096 -3.425 1.00 24.30 H new ATOM 0 HB2 ALA A 55 11.032 -7.346 -5.038 1.00 24.30 H new ATOM 0 HB3 ALA A 55 11.024 -6.323 -3.582 1.00 24.30 H new ATOM 827 N GLN A 56 8.030 -6.132 -2.191 1.00 52.42 N ATOM 828 CA GLN A 56 7.490 -5.968 -0.847 1.00 32.34 C ATOM 829 C GLN A 56 6.174 -6.724 -0.693 1.00 51.10 C ATOM 830 O GLN A 56 5.745 -7.023 0.420 1.00 14.04 O ATOM 831 CB GLN A 56 7.279 -4.485 -0.535 1.00 64.54 C ATOM 832 CG GLN A 56 8.431 -3.600 -0.985 1.00 33.23 C ATOM 833 CD GLN A 56 9.767 -4.054 -0.430 1.00 14.10 C ATOM 834 OE1 GLN A 56 10.527 -4.751 -1.103 1.00 33.03 O ATOM 835 NE2 GLN A 56 10.060 -3.660 0.804 1.00 44.35 N ATOM 0 H GLN A 56 7.902 -5.323 -2.798 1.00 52.42 H new ATOM 0 HA GLN A 56 8.211 -6.381 -0.141 1.00 32.34 H new ATOM 0 HB2 GLN A 56 6.362 -4.147 -1.018 1.00 64.54 H new ATOM 0 HB3 GLN A 56 7.137 -4.365 0.539 1.00 64.54 H new ATOM 0 HG2 GLN A 56 8.477 -3.596 -2.074 1.00 33.23 H new ATOM 0 HG3 GLN A 56 8.241 -2.574 -0.670 1.00 33.23 H new ATOM 0 HE21 GLN A 56 9.400 -3.083 1.325 1.00 44.35 H new ATOM 0 HE22 GLN A 56 10.945 -3.935 1.230 1.00 44.35 H new ATOM 844 N GLY A 57 5.537 -7.030 -1.820 1.00 4.43 N ATOM 845 CA GLY A 57 4.276 -7.747 -1.788 1.00 65.22 C ATOM 846 C GLY A 57 3.936 -8.380 -3.123 1.00 13.41 C ATOM 847 O GLY A 57 2.781 -8.363 -3.548 1.00 73.53 O ATOM 0 H GLY A 57 5.872 -6.794 -2.754 1.00 4.43 H new ATOM 0 HA2 GLY A 57 4.321 -8.522 -1.023 1.00 65.22 H new ATOM 0 HA3 GLY A 57 3.479 -7.061 -1.501 1.00 65.22 H new ATOM 851 N SER A 58 4.944 -8.937 -3.787 1.00 14.15 N ATOM 852 CA SER A 58 4.746 -9.573 -5.084 1.00 11.31 C ATOM 853 C SER A 58 6.046 -10.191 -5.590 1.00 11.34 C ATOM 854 O SER A 58 6.188 -11.413 -5.639 1.00 50.14 O ATOM 855 CB SER A 58 4.223 -8.555 -6.100 1.00 34.34 C ATOM 856 OG SER A 58 3.359 -9.171 -7.040 1.00 25.12 O ATOM 0 H SER A 58 5.906 -8.961 -3.448 1.00 14.15 H new ATOM 0 HA SER A 58 4.009 -10.367 -4.963 1.00 11.31 H new ATOM 0 HB2 SER A 58 3.691 -7.758 -5.580 1.00 34.34 H new ATOM 0 HB3 SER A 58 5.061 -8.092 -6.621 1.00 34.34 H new ATOM 0 HG SER A 58 2.430 -9.068 -6.747 1.00 25.12 H new ATOM 862 N CYS A 59 6.993 -9.337 -5.964 1.00 72.24 N ATOM 863 CA CYS A 59 8.282 -9.797 -6.467 1.00 52.42 C ATOM 864 C CYS A 59 9.065 -10.521 -5.376 1.00 14.03 C ATOM 865 O CYS A 59 10.285 -10.390 -5.283 1.00 63.45 O ATOM 866 CB CYS A 59 9.097 -8.615 -6.996 1.00 41.01 C ATOM 867 SG CYS A 59 9.972 -8.955 -8.558 1.00 12.34 S ATOM 0 H CYS A 59 6.892 -8.323 -5.928 1.00 72.24 H new ATOM 0 HA CYS A 59 8.097 -10.497 -7.282 1.00 52.42 H new ATOM 0 HB2 CYS A 59 8.431 -7.765 -7.143 1.00 41.01 H new ATOM 0 HB3 CYS A 59 9.826 -8.322 -6.240 1.00 41.01 H new TER 872 CYS A 59