USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -155:sc= -0.113 (180deg=-0.533) 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=-0.00369 K(o=-0.0037,f=-1.3) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0824 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 -59:sc= 0.284 USER MOD Single : A 18 THR OG1 : rot 34:sc= 0.0054 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 129:sc= 0.131 USER MOD Single : A 23 ASN : amide:sc= -3.33 K(o=-3.3,f=-6.1!) USER MOD Single : A 26 SER OG : rot 180:sc= -1.04 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 3:sc= 0.771 USER MOD Single : A 40 ASN : amide:sc= -0.42 K(o=-0.42,f=-1.2) USER MOD Single : A 41 SER OG : rot -44:sc= -0.727 USER MOD Single : A 42 ASN : amide:sc= -0.639 K(o=-0.64,f=-4.4!) USER MOD Single : A 43 ASN : amide:sc= -0.262 K(o=-0.26,f=-3.5!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.736 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.237 K(o=-0.24,f=-3.4!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.723 -0.134 -1.322 1.00 22.21 N ATOM 2 CA LYS A 1 0.408 -0.401 -2.203 1.00 52.51 C ATOM 3 C LYS A 1 -0.064 -0.666 -3.629 1.00 54.10 C ATOM 4 O LYS A 1 0.283 -1.683 -4.230 1.00 51.32 O ATOM 5 CB LYS A 1 1.211 -1.598 -1.689 1.00 55.12 C ATOM 6 CG LYS A 1 2.531 -1.800 -2.411 1.00 45.42 C ATOM 7 CD LYS A 1 3.468 -2.696 -1.620 1.00 24.45 C ATOM 8 CE LYS A 1 3.141 -4.167 -1.828 1.00 32.02 C ATOM 9 NZ LYS A 1 2.701 -4.822 -0.565 1.00 12.43 N ATOM 0 H1 LYS A 1 -0.377 0.043 -0.357 1.00 22.21 H new ATOM 0 H2 LYS A 1 -1.240 0.701 -1.664 1.00 22.21 H new ATOM 0 H3 LYS A 1 -1.360 -0.956 -1.316 1.00 22.21 H new ATOM 0 HA LYS A 1 1.048 0.481 -2.209 1.00 52.51 H new ATOM 0 HB2 LYS A 1 1.405 -1.464 -0.625 1.00 55.12 H new ATOM 0 HB3 LYS A 1 0.608 -2.500 -1.792 1.00 55.12 H new ATOM 0 HG2 LYS A 1 2.347 -2.240 -3.391 1.00 45.42 H new ATOM 0 HG3 LYS A 1 3.006 -0.834 -2.579 1.00 45.42 H new ATOM 0 HD2 LYS A 1 4.498 -2.505 -1.923 1.00 24.45 H new ATOM 0 HD3 LYS A 1 3.397 -2.453 -0.560 1.00 24.45 H new ATOM 0 HE2 LYS A 1 2.356 -4.262 -2.579 1.00 32.02 H new ATOM 0 HE3 LYS A 1 4.019 -4.682 -2.218 1.00 32.02 H new ATOM 0 HZ1 LYS A 1 2.891 -5.843 -0.619 1.00 12.43 H new ATOM 0 HZ2 LYS A 1 3.222 -4.415 0.237 1.00 12.43 H new ATOM 0 HZ3 LYS A 1 1.682 -4.666 -0.430 1.00 12.43 H new ATOM 23 N LYS A 2 -0.857 0.255 -4.166 1.00 51.40 N ATOM 24 CA LYS A 2 -1.375 0.123 -5.523 1.00 12.15 C ATOM 25 C LYS A 2 -0.288 0.419 -6.551 1.00 74.22 C ATOM 26 O LYS A 2 -0.492 0.244 -7.753 1.00 30.32 O ATOM 27 CB LYS A 2 -2.561 1.068 -5.732 1.00 20.41 C ATOM 28 CG LYS A 2 -3.337 0.795 -7.009 1.00 12.42 C ATOM 29 CD LYS A 2 -3.393 2.025 -7.900 1.00 71.31 C ATOM 30 CE LYS A 2 -4.699 2.784 -7.721 1.00 41.02 C ATOM 31 NZ LYS A 2 -4.777 3.971 -8.617 1.00 12.45 N ATOM 0 H LYS A 2 -1.155 1.102 -3.682 1.00 51.40 H new ATOM 0 HA LYS A 2 -1.709 -0.905 -5.660 1.00 12.15 H new ATOM 0 HB2 LYS A 2 -3.237 0.984 -4.881 1.00 20.41 H new ATOM 0 HB3 LYS A 2 -2.198 2.095 -5.750 1.00 20.41 H new ATOM 0 HG2 LYS A 2 -2.870 -0.027 -7.551 1.00 12.42 H new ATOM 0 HG3 LYS A 2 -4.350 0.478 -6.760 1.00 12.42 H new ATOM 0 HD2 LYS A 2 -2.555 2.682 -7.668 1.00 71.31 H new ATOM 0 HD3 LYS A 2 -3.285 1.726 -8.942 1.00 71.31 H new ATOM 0 HE2 LYS A 2 -5.537 2.118 -7.926 1.00 41.02 H new ATOM 0 HE3 LYS A 2 -4.793 3.105 -6.684 1.00 41.02 H new ATOM 0 HZ1 LYS A 2 -5.681 4.462 -8.465 1.00 12.45 H new ATOM 0 HZ2 LYS A 2 -3.992 4.619 -8.404 1.00 12.45 H new ATOM 0 HZ3 LYS A 2 -4.712 3.663 -9.608 1.00 12.45 H new ATOM 45 N LYS A 3 0.867 0.867 -6.072 1.00 61.22 N ATOM 46 CA LYS A 3 1.988 1.184 -6.949 1.00 51.32 C ATOM 47 C LYS A 3 2.464 -0.058 -7.695 1.00 25.24 C ATOM 48 O LYS A 3 3.116 0.041 -8.735 1.00 3.14 O ATOM 49 CB LYS A 3 3.142 1.781 -6.140 1.00 70.14 C ATOM 50 CG LYS A 3 2.720 2.916 -5.224 1.00 54.54 C ATOM 51 CD LYS A 3 2.581 2.450 -3.785 1.00 72.30 C ATOM 52 CE LYS A 3 1.415 3.134 -3.087 1.00 61.33 C ATOM 53 NZ LYS A 3 1.866 3.951 -1.927 1.00 34.34 N ATOM 0 H LYS A 3 1.052 1.019 -5.080 1.00 61.22 H new ATOM 0 HA LYS A 3 1.648 1.917 -7.681 1.00 51.32 H new ATOM 0 HB2 LYS A 3 3.600 0.994 -5.541 1.00 70.14 H new ATOM 0 HB3 LYS A 3 3.906 2.145 -6.827 1.00 70.14 H new ATOM 0 HG2 LYS A 3 3.454 3.720 -5.278 1.00 54.54 H new ATOM 0 HG3 LYS A 3 1.771 3.328 -5.567 1.00 54.54 H new ATOM 0 HD2 LYS A 3 2.436 1.370 -3.764 1.00 72.30 H new ATOM 0 HD3 LYS A 3 3.504 2.659 -3.243 1.00 72.30 H new ATOM 0 HE2 LYS A 3 0.889 3.772 -3.798 1.00 61.33 H new ATOM 0 HE3 LYS A 3 0.703 2.382 -2.747 1.00 61.33 H new ATOM 0 HZ1 LYS A 3 1.043 4.401 -1.478 1.00 34.34 H new ATOM 0 HZ2 LYS A 3 2.345 3.339 -1.236 1.00 34.34 H new ATOM 0 HZ3 LYS A 3 2.525 4.685 -2.255 1.00 34.34 H new ATOM 67 N CYS A 4 2.134 -1.228 -7.157 1.00 42.15 N ATOM 68 CA CYS A 4 2.527 -2.490 -7.772 1.00 22.23 C ATOM 69 C CYS A 4 1.907 -2.637 -9.158 1.00 42.34 C ATOM 70 O CYS A 4 2.436 -3.347 -10.013 1.00 43.52 O ATOM 71 CB CYS A 4 2.107 -3.665 -6.886 1.00 73.04 C ATOM 72 SG CYS A 4 2.269 -5.294 -7.686 1.00 14.21 S ATOM 0 H CYS A 4 1.595 -1.328 -6.297 1.00 42.15 H new ATOM 0 HA CYS A 4 3.612 -2.492 -7.877 1.00 22.23 H new ATOM 0 HB2 CYS A 4 2.711 -3.656 -5.979 1.00 73.04 H new ATOM 0 HB3 CYS A 4 1.070 -3.524 -6.580 1.00 73.04 H new ATOM 77 N GLN A 5 0.784 -1.960 -9.373 1.00 15.05 N ATOM 78 CA GLN A 5 0.092 -2.015 -10.655 1.00 34.32 C ATOM 79 C GLN A 5 -0.510 -0.659 -11.008 1.00 5.10 C ATOM 80 O GLN A 5 -1.467 -0.209 -10.377 1.00 73.33 O ATOM 81 CB GLN A 5 -1.006 -3.080 -10.620 1.00 55.32 C ATOM 82 CG GLN A 5 -1.573 -3.325 -9.231 1.00 4.21 C ATOM 83 CD GLN A 5 -2.809 -4.202 -9.251 1.00 24.32 C ATOM 84 OE1 GLN A 5 -3.412 -4.421 -10.302 1.00 21.12 O ATOM 85 NE2 GLN A 5 -3.193 -4.711 -8.086 1.00 3.01 N ATOM 0 H GLN A 5 0.334 -1.367 -8.676 1.00 15.05 H new ATOM 0 HA GLN A 5 0.821 -2.279 -11.421 1.00 34.32 H new ATOM 0 HB2 GLN A 5 -1.815 -2.778 -11.285 1.00 55.32 H new ATOM 0 HB3 GLN A 5 -0.605 -4.016 -11.010 1.00 55.32 H new ATOM 0 HG2 GLN A 5 -0.810 -3.793 -8.609 1.00 4.21 H new ATOM 0 HG3 GLN A 5 -1.818 -2.369 -8.769 1.00 4.21 H new ATOM 0 HE21 GLN A 5 -2.663 -4.503 -7.239 1.00 3.01 H new ATOM 0 HE22 GLN A 5 -4.017 -5.310 -8.038 1.00 3.01 H new ATOM 94 N LEU A 6 0.058 -0.011 -12.019 1.00 45.10 N ATOM 95 CA LEU A 6 -0.421 1.295 -12.456 1.00 52.55 C ATOM 96 C LEU A 6 -0.875 1.250 -13.912 1.00 63.41 C ATOM 97 O LEU A 6 -0.289 0.562 -14.749 1.00 35.31 O ATOM 98 CB LEU A 6 0.676 2.347 -12.285 1.00 42.22 C ATOM 99 CG LEU A 6 0.658 3.128 -10.971 1.00 1.32 C ATOM 100 CD1 LEU A 6 -0.265 4.332 -11.078 1.00 33.13 C ATOM 101 CD2 LEU A 6 0.232 2.227 -9.821 1.00 11.32 C ATOM 0 H LEU A 6 0.851 -0.369 -12.551 1.00 45.10 H new ATOM 0 HA LEU A 6 -1.276 1.566 -11.836 1.00 52.55 H new ATOM 0 HB2 LEU A 6 1.643 1.853 -12.377 1.00 42.22 H new ATOM 0 HB3 LEU A 6 0.601 3.058 -13.108 1.00 42.22 H new ATOM 0 HG LEU A 6 1.667 3.487 -10.770 1.00 1.32 H new ATOM 0 HD11 LEU A 6 -0.265 4.876 -10.133 1.00 33.13 H new ATOM 0 HD12 LEU A 6 0.085 4.989 -11.875 1.00 33.13 H new ATOM 0 HD13 LEU A 6 -1.277 3.996 -11.303 1.00 33.13 H new ATOM 0 HD21 LEU A 6 0.225 2.800 -8.894 1.00 11.32 H new ATOM 0 HD22 LEU A 6 -0.767 1.838 -10.015 1.00 11.32 H new ATOM 0 HD23 LEU A 6 0.933 1.397 -9.730 1.00 11.32 H new ATOM 113 N PRO A 7 -1.941 2.001 -14.224 1.00 33.21 N ATOM 114 CA PRO A 7 -2.495 2.065 -15.580 1.00 12.04 C ATOM 115 C PRO A 7 -1.573 2.798 -16.548 1.00 74.34 C ATOM 116 O PRO A 7 -0.432 3.115 -16.214 1.00 62.43 O ATOM 117 CB PRO A 7 -3.801 2.842 -15.393 1.00 21.12 C ATOM 118 CG PRO A 7 -3.582 3.663 -14.169 1.00 65.31 C ATOM 119 CD PRO A 7 -2.688 2.846 -13.277 1.00 73.40 C ATOM 0 HA PRO A 7 -2.631 1.074 -16.012 1.00 12.04 H new ATOM 0 HB2 PRO A 7 -4.015 3.470 -16.258 1.00 21.12 H new ATOM 0 HB3 PRO A 7 -4.649 2.168 -15.271 1.00 21.12 H new ATOM 0 HG2 PRO A 7 -3.118 4.618 -14.417 1.00 65.31 H new ATOM 0 HG3 PRO A 7 -4.527 3.887 -13.675 1.00 65.31 H new ATOM 0 HD2 PRO A 7 -2.021 3.477 -12.690 1.00 73.40 H new ATOM 0 HD3 PRO A 7 -3.264 2.247 -12.571 1.00 73.40 H new ATOM 127 N SER A 8 -2.076 3.064 -17.750 1.00 12.34 N ATOM 128 CA SER A 8 -1.296 3.757 -18.768 1.00 51.03 C ATOM 129 C SER A 8 -1.396 5.269 -18.594 1.00 11.40 C ATOM 130 O SER A 8 -2.492 5.825 -18.516 1.00 1.25 O ATOM 131 CB SER A 8 -1.776 3.360 -20.166 1.00 10.43 C ATOM 132 OG SER A 8 -2.956 2.578 -20.097 1.00 4.11 O ATOM 0 H SER A 8 -3.020 2.810 -18.042 1.00 12.34 H new ATOM 0 HA SER A 8 -0.252 3.464 -18.653 1.00 51.03 H new ATOM 0 HB2 SER A 8 -1.964 4.256 -20.758 1.00 10.43 H new ATOM 0 HB3 SER A 8 -0.994 2.799 -20.677 1.00 10.43 H new ATOM 0 HG SER A 8 -3.243 2.339 -21.003 1.00 4.11 H new ATOM 138 N ASP A 9 -0.245 5.929 -18.534 1.00 64.02 N ATOM 139 CA ASP A 9 -0.201 7.377 -18.370 1.00 44.42 C ATOM 140 C ASP A 9 1.059 7.958 -19.005 1.00 2.11 C ATOM 141 O ASP A 9 2.151 7.858 -18.446 1.00 4.02 O ATOM 142 CB ASP A 9 -0.256 7.746 -16.887 1.00 1.01 C ATOM 143 CG ASP A 9 -1.619 8.261 -16.469 1.00 31.34 C ATOM 144 OD1 ASP A 9 -2.471 7.435 -16.080 1.00 21.23 O ATOM 145 OD2 ASP A 9 -1.835 9.489 -16.531 1.00 4.51 O ATOM 0 H ASP A 9 0.671 5.484 -18.597 1.00 64.02 H new ATOM 0 HA ASP A 9 -1.069 7.801 -18.874 1.00 44.42 H new ATOM 0 HB2 ASP A 9 -0.002 6.871 -16.288 1.00 1.01 H new ATOM 0 HB3 ASP A 9 0.497 8.506 -16.676 1.00 1.01 H new ATOM 150 N VAL A 10 0.900 8.565 -20.177 1.00 34.21 N ATOM 151 CA VAL A 10 2.024 9.162 -20.888 1.00 72.30 C ATOM 152 C VAL A 10 1.933 10.684 -20.880 1.00 63.54 C ATOM 153 O VAL A 10 2.950 11.376 -20.875 1.00 51.35 O ATOM 154 CB VAL A 10 2.091 8.670 -22.346 1.00 74.31 C ATOM 155 CG1 VAL A 10 0.963 9.276 -23.167 1.00 12.52 C ATOM 156 CG2 VAL A 10 3.444 9.000 -22.958 1.00 34.11 C ATOM 0 H VAL A 10 0.003 8.656 -20.654 1.00 34.21 H new ATOM 0 HA VAL A 10 2.929 8.852 -20.366 1.00 72.30 H new ATOM 0 HB VAL A 10 1.970 7.587 -22.351 1.00 74.31 H new ATOM 0 HG11 VAL A 10 1.027 8.917 -24.194 1.00 12.52 H new ATOM 0 HG12 VAL A 10 0.004 8.984 -22.739 1.00 12.52 H new ATOM 0 HG13 VAL A 10 1.049 10.363 -23.157 1.00 12.52 H new ATOM 0 HG21 VAL A 10 3.474 8.645 -23.988 1.00 34.11 H new ATOM 0 HG22 VAL A 10 3.597 10.079 -22.941 1.00 34.11 H new ATOM 0 HG23 VAL A 10 4.232 8.513 -22.384 1.00 34.11 H new ATOM 166 N GLY A 11 0.707 11.198 -20.879 1.00 3.21 N ATOM 167 CA GLY A 11 0.506 12.635 -20.871 1.00 41.43 C ATOM 168 C GLY A 11 1.263 13.333 -21.984 1.00 25.31 C ATOM 169 O GLY A 11 1.638 12.708 -22.977 1.00 3.33 O ATOM 0 H GLY A 11 -0.150 10.645 -20.884 1.00 3.21 H new ATOM 0 HA2 GLY A 11 -0.558 12.850 -20.969 1.00 41.43 H new ATOM 0 HA3 GLY A 11 0.826 13.038 -19.910 1.00 41.43 H new ATOM 173 N LYS A 12 1.489 14.632 -21.820 1.00 74.13 N ATOM 174 CA LYS A 12 2.206 15.416 -22.818 1.00 52.35 C ATOM 175 C LYS A 12 3.656 15.635 -22.400 1.00 21.25 C ATOM 176 O LYS A 12 4.102 15.116 -21.377 1.00 51.00 O ATOM 177 CB LYS A 12 1.516 16.766 -23.029 1.00 34.04 C ATOM 178 CG LYS A 12 1.167 17.479 -21.734 1.00 2.14 C ATOM 179 CD LYS A 12 -0.317 17.377 -21.423 1.00 4.04 C ATOM 180 CE LYS A 12 -0.667 18.102 -20.132 1.00 42.33 C ATOM 181 NZ LYS A 12 -2.120 18.415 -20.049 1.00 34.23 N ATOM 0 H LYS A 12 1.186 15.164 -21.005 1.00 74.13 H new ATOM 0 HA LYS A 12 2.197 14.859 -23.755 1.00 52.35 H new ATOM 0 HB2 LYS A 12 2.166 17.408 -23.624 1.00 34.04 H new ATOM 0 HB3 LYS A 12 0.604 16.612 -23.607 1.00 34.04 H new ATOM 0 HG2 LYS A 12 1.742 17.048 -20.914 1.00 2.14 H new ATOM 0 HG3 LYS A 12 1.453 18.528 -21.807 1.00 2.14 H new ATOM 0 HD2 LYS A 12 -0.892 17.800 -22.247 1.00 4.04 H new ATOM 0 HD3 LYS A 12 -0.601 16.328 -21.341 1.00 4.04 H new ATOM 0 HE2 LYS A 12 -0.379 17.486 -19.280 1.00 42.33 H new ATOM 0 HE3 LYS A 12 -0.092 19.026 -20.067 1.00 42.33 H new ATOM 0 HZ1 LYS A 12 -2.318 18.909 -19.155 1.00 34.23 H new ATOM 0 HZ2 LYS A 12 -2.390 19.023 -20.848 1.00 34.23 H new ATOM 0 HZ3 LYS A 12 -2.668 17.532 -20.086 1.00 34.23 H new ATOM 195 N GLY A 13 4.388 16.408 -23.196 1.00 73.05 N ATOM 196 CA GLY A 13 5.779 16.682 -22.890 1.00 45.43 C ATOM 197 C GLY A 13 6.648 16.727 -24.132 1.00 3.24 C ATOM 198 O GLY A 13 6.215 16.338 -25.216 1.00 64.24 O ATOM 0 H GLY A 13 4.042 16.850 -24.048 1.00 73.05 H new ATOM 0 HA2 GLY A 13 5.852 17.634 -22.365 1.00 45.43 H new ATOM 0 HA3 GLY A 13 6.157 15.915 -22.213 1.00 45.43 H new ATOM 202 N LYS A 14 7.878 17.205 -23.974 1.00 61.01 N ATOM 203 CA LYS A 14 8.811 17.301 -25.090 1.00 61.54 C ATOM 204 C LYS A 14 9.717 16.075 -25.149 1.00 31.41 C ATOM 205 O LYS A 14 10.799 16.118 -25.733 1.00 50.24 O ATOM 206 CB LYS A 14 9.659 18.569 -24.966 1.00 73.34 C ATOM 207 CG LYS A 14 8.862 19.851 -25.128 1.00 55.33 C ATOM 208 CD LYS A 14 8.259 20.304 -23.809 1.00 31.32 C ATOM 209 CE LYS A 14 7.682 21.707 -23.912 1.00 10.33 C ATOM 210 NZ LYS A 14 6.829 22.044 -22.738 1.00 70.33 N ATOM 0 H LYS A 14 8.252 17.532 -23.083 1.00 61.01 H new ATOM 0 HA LYS A 14 8.231 17.348 -26.012 1.00 61.54 H new ATOM 0 HB2 LYS A 14 10.148 18.575 -23.992 1.00 73.34 H new ATOM 0 HB3 LYS A 14 10.448 18.544 -25.718 1.00 73.34 H new ATOM 0 HG2 LYS A 14 9.509 20.635 -25.522 1.00 55.33 H new ATOM 0 HG3 LYS A 14 8.068 19.697 -25.858 1.00 55.33 H new ATOM 0 HD2 LYS A 14 7.475 19.609 -23.508 1.00 31.32 H new ATOM 0 HD3 LYS A 14 9.022 20.280 -23.031 1.00 31.32 H new ATOM 0 HE2 LYS A 14 8.495 22.429 -23.989 1.00 10.33 H new ATOM 0 HE3 LYS A 14 7.093 21.791 -24.825 1.00 10.33 H new ATOM 0 HZ1 LYS A 14 6.455 23.008 -22.846 1.00 70.33 H new ATOM 0 HZ2 LYS A 14 6.039 21.371 -22.678 1.00 70.33 H new ATOM 0 HZ3 LYS A 14 7.397 21.989 -21.869 1.00 70.33 H new ATOM 224 N ALA A 15 9.267 14.982 -24.541 1.00 14.24 N ATOM 225 CA ALA A 15 10.035 13.744 -24.527 1.00 21.31 C ATOM 226 C ALA A 15 9.214 12.582 -25.075 1.00 35.33 C ATOM 227 O ALA A 15 8.061 12.756 -25.469 1.00 74.13 O ATOM 228 CB ALA A 15 10.514 13.435 -23.116 1.00 12.21 C ATOM 0 H ALA A 15 8.374 14.929 -24.051 1.00 14.24 H new ATOM 0 HA ALA A 15 10.903 13.878 -25.172 1.00 21.31 H new ATOM 0 HB1 ALA A 15 11.086 12.507 -23.121 1.00 12.21 H new ATOM 0 HB2 ALA A 15 11.145 14.249 -22.760 1.00 12.21 H new ATOM 0 HB3 ALA A 15 9.654 13.327 -22.455 1.00 12.21 H new ATOM 234 N SER A 16 9.815 11.396 -25.097 1.00 13.53 N ATOM 235 CA SER A 16 9.140 10.206 -25.601 1.00 14.22 C ATOM 236 C SER A 16 10.006 8.966 -25.403 1.00 74.20 C ATOM 237 O SER A 16 10.326 8.259 -26.359 1.00 50.31 O ATOM 238 CB SER A 16 8.802 10.375 -27.083 1.00 53.13 C ATOM 239 OG SER A 16 8.043 9.278 -27.562 1.00 21.14 O ATOM 0 H SER A 16 10.768 11.234 -24.772 1.00 13.53 H new ATOM 0 HA SER A 16 8.216 10.076 -25.038 1.00 14.22 H new ATOM 0 HB2 SER A 16 8.243 11.299 -27.228 1.00 53.13 H new ATOM 0 HB3 SER A 16 9.722 10.465 -27.661 1.00 53.13 H new ATOM 0 HG SER A 16 8.552 8.450 -27.439 1.00 21.14 H new ATOM 245 N PHE A 17 10.381 8.707 -24.155 1.00 4.21 N ATOM 246 CA PHE A 17 11.211 7.553 -23.830 1.00 23.01 C ATOM 247 C PHE A 17 10.367 6.422 -23.249 1.00 40.25 C ATOM 248 O PHE A 17 9.164 6.576 -23.034 1.00 42.44 O ATOM 249 CB PHE A 17 12.306 7.949 -22.837 1.00 21.40 C ATOM 250 CG PHE A 17 13.688 7.563 -23.283 1.00 34.23 C ATOM 251 CD1 PHE A 17 14.376 8.340 -24.201 1.00 32.42 C ATOM 252 CD2 PHE A 17 14.298 6.424 -22.783 1.00 62.23 C ATOM 253 CE1 PHE A 17 15.647 7.986 -24.613 1.00 53.31 C ATOM 254 CE2 PHE A 17 15.569 6.066 -23.192 1.00 22.44 C ATOM 255 CZ PHE A 17 16.245 6.849 -24.107 1.00 33.40 C ATOM 0 H PHE A 17 10.123 9.281 -23.352 1.00 4.21 H new ATOM 0 HA PHE A 17 11.675 7.200 -24.751 1.00 23.01 H new ATOM 0 HB2 PHE A 17 12.271 9.027 -22.681 1.00 21.40 H new ATOM 0 HB3 PHE A 17 12.099 7.481 -21.875 1.00 21.40 H new ATOM 0 HD1 PHE A 17 13.914 9.232 -24.599 1.00 32.42 H new ATOM 0 HD2 PHE A 17 13.775 5.809 -22.066 1.00 62.23 H new ATOM 0 HE1 PHE A 17 16.172 8.599 -25.331 1.00 53.31 H new ATOM 0 HE2 PHE A 17 16.033 5.175 -22.796 1.00 22.44 H new ATOM 0 HZ PHE A 17 17.239 6.573 -24.426 1.00 33.40 H new ATOM 265 N THR A 18 11.006 5.284 -22.998 1.00 72.30 N ATOM 266 CA THR A 18 10.315 4.126 -22.445 1.00 20.15 C ATOM 267 C THR A 18 10.717 3.888 -20.993 1.00 74.04 C ATOM 268 O THR A 18 11.899 3.923 -20.653 1.00 62.30 O ATOM 269 CB THR A 18 10.608 2.853 -23.262 1.00 11.34 C ATOM 270 OG1 THR A 18 9.982 1.722 -22.647 1.00 20.41 O ATOM 271 CG2 THR A 18 12.106 2.613 -23.371 1.00 1.40 C ATOM 0 H THR A 18 12.001 5.139 -23.169 1.00 72.30 H new ATOM 0 HA THR A 18 9.248 4.342 -22.494 1.00 20.15 H new ATOM 0 HB THR A 18 10.204 2.990 -24.265 1.00 11.34 H new ATOM 0 HG1 THR A 18 9.141 2.001 -22.228 1.00 20.41 H new ATOM 0 HG21 THR A 18 12.288 1.709 -23.952 1.00 1.40 H new ATOM 0 HG22 THR A 18 12.576 3.463 -23.866 1.00 1.40 H new ATOM 0 HG23 THR A 18 12.529 2.495 -22.373 1.00 1.40 H new ATOM 279 N ARG A 19 9.725 3.646 -20.142 1.00 63.40 N ATOM 280 CA ARG A 19 9.976 3.402 -18.727 1.00 1.34 C ATOM 281 C ARG A 19 9.609 1.970 -18.348 1.00 3.42 C ATOM 282 O ARG A 19 9.211 1.175 -19.199 1.00 15.00 O ATOM 283 CB ARG A 19 9.180 4.388 -17.869 1.00 21.20 C ATOM 284 CG ARG A 19 9.970 5.624 -17.470 1.00 31.43 C ATOM 285 CD ARG A 19 10.169 6.563 -18.649 1.00 72.31 C ATOM 286 NE ARG A 19 10.403 7.939 -18.220 1.00 33.23 N ATOM 287 CZ ARG A 19 10.614 8.945 -19.060 1.00 42.25 C ATOM 288 NH1 ARG A 19 10.621 8.730 -20.369 1.00 13.12 N ATOM 289 NH2 ARG A 19 10.819 10.170 -18.593 1.00 22.00 N ATOM 0 H ARG A 19 8.741 3.614 -20.408 1.00 63.40 H new ATOM 0 HA ARG A 19 11.040 3.547 -18.542 1.00 1.34 H new ATOM 0 HB2 ARG A 19 8.290 4.697 -18.417 1.00 21.20 H new ATOM 0 HB3 ARG A 19 8.838 3.879 -16.968 1.00 21.20 H new ATOM 0 HG2 ARG A 19 9.447 6.148 -16.670 1.00 31.43 H new ATOM 0 HG3 ARG A 19 10.940 5.325 -17.074 1.00 31.43 H new ATOM 0 HD2 ARG A 19 11.014 6.221 -19.246 1.00 72.31 H new ATOM 0 HD3 ARG A 19 9.290 6.529 -19.292 1.00 72.31 H new ATOM 0 HE ARG A 19 10.404 8.138 -17.220 1.00 33.23 H new ATOM 0 HH11 ARG A 19 10.464 7.790 -20.732 1.00 13.12 H new ATOM 0 HH12 ARG A 19 10.783 9.505 -21.012 1.00 13.12 H new ATOM 0 HH21 ARG A 19 10.815 10.340 -17.587 1.00 22.00 H new ATOM 0 HH22 ARG A 19 10.981 10.942 -19.240 1.00 22.00 H new ATOM 303 N TYR A 20 9.748 1.649 -17.066 1.00 55.24 N ATOM 304 CA TYR A 20 9.434 0.313 -16.575 1.00 72.33 C ATOM 305 C TYR A 20 8.511 0.381 -15.362 1.00 61.32 C ATOM 306 O TYR A 20 8.814 1.051 -14.375 1.00 34.35 O ATOM 307 CB TYR A 20 10.718 -0.434 -16.212 1.00 21.52 C ATOM 308 CG TYR A 20 11.459 -0.983 -17.410 1.00 44.32 C ATOM 309 CD1 TYR A 20 12.113 -0.135 -18.296 1.00 12.44 C ATOM 310 CD2 TYR A 20 11.507 -2.349 -17.656 1.00 61.53 C ATOM 311 CE1 TYR A 20 12.791 -0.631 -19.392 1.00 75.30 C ATOM 312 CE2 TYR A 20 12.184 -2.855 -18.749 1.00 72.24 C ATOM 313 CZ TYR A 20 12.823 -1.992 -19.615 1.00 24.14 C ATOM 314 OH TYR A 20 13.499 -2.491 -20.705 1.00 13.11 O ATOM 0 H TYR A 20 10.076 2.296 -16.349 1.00 55.24 H new ATOM 0 HA TYR A 20 8.920 -0.227 -17.370 1.00 72.33 H new ATOM 0 HB2 TYR A 20 11.378 0.239 -15.665 1.00 21.52 H new ATOM 0 HB3 TYR A 20 10.472 -1.256 -15.539 1.00 21.52 H new ATOM 0 HD1 TYR A 20 12.091 0.931 -18.124 1.00 12.44 H new ATOM 0 HD2 TYR A 20 11.006 -3.028 -16.981 1.00 61.53 H new ATOM 0 HE1 TYR A 20 13.293 0.043 -20.071 1.00 75.30 H new ATOM 0 HE2 TYR A 20 12.213 -3.920 -18.924 1.00 72.24 H new ATOM 0 HH TYR A 20 13.425 -3.468 -20.716 1.00 13.11 H new ATOM 324 N TYR A 21 7.384 -0.318 -15.444 1.00 65.24 N ATOM 325 CA TYR A 21 6.415 -0.337 -14.355 1.00 44.01 C ATOM 326 C TYR A 21 6.049 -1.769 -13.976 1.00 44.31 C ATOM 327 O TYR A 21 5.989 -2.653 -14.831 1.00 30.14 O ATOM 328 CB TYR A 21 5.156 0.435 -14.752 1.00 0.34 C ATOM 329 CG TYR A 21 4.358 -0.231 -15.849 1.00 52.14 C ATOM 330 CD1 TYR A 21 4.809 -0.227 -17.164 1.00 24.35 C ATOM 331 CD2 TYR A 21 3.152 -0.863 -15.573 1.00 53.21 C ATOM 332 CE1 TYR A 21 4.083 -0.834 -18.170 1.00 62.01 C ATOM 333 CE2 TYR A 21 2.420 -1.473 -16.573 1.00 33.31 C ATOM 334 CZ TYR A 21 2.889 -1.456 -17.870 1.00 24.13 C ATOM 335 OH TYR A 21 2.162 -2.062 -18.869 1.00 4.22 O ATOM 0 H TYR A 21 7.119 -0.879 -16.254 1.00 65.24 H new ATOM 0 HA TYR A 21 6.870 0.143 -13.489 1.00 44.01 H new ATOM 0 HB2 TYR A 21 4.521 0.554 -13.874 1.00 0.34 H new ATOM 0 HB3 TYR A 21 5.441 1.435 -15.078 1.00 0.34 H new ATOM 0 HD1 TYR A 21 5.743 0.259 -17.403 1.00 24.35 H new ATOM 0 HD2 TYR A 21 2.780 -0.878 -14.559 1.00 53.21 H new ATOM 0 HE1 TYR A 21 4.448 -0.822 -19.186 1.00 62.01 H new ATOM 0 HE2 TYR A 21 1.485 -1.961 -16.340 1.00 33.31 H new ATOM 0 HH TYR A 21 1.348 -2.454 -18.489 1.00 4.22 H new ATOM 345 N TYR A 22 5.806 -1.989 -12.689 1.00 55.21 N ATOM 346 CA TYR A 22 5.447 -3.313 -12.195 1.00 11.24 C ATOM 347 C TYR A 22 3.983 -3.626 -12.489 1.00 20.05 C ATOM 348 O TYR A 22 3.126 -2.745 -12.436 1.00 72.31 O ATOM 349 CB TYR A 22 5.708 -3.406 -10.690 1.00 60.44 C ATOM 350 CG TYR A 22 5.828 -4.826 -10.184 1.00 33.02 C ATOM 351 CD1 TYR A 22 4.699 -5.612 -9.987 1.00 61.14 C ATOM 352 CD2 TYR A 22 7.070 -5.381 -9.902 1.00 71.54 C ATOM 353 CE1 TYR A 22 4.804 -6.909 -9.524 1.00 31.21 C ATOM 354 CE2 TYR A 22 7.184 -6.678 -9.440 1.00 63.31 C ATOM 355 CZ TYR A 22 6.048 -7.438 -9.252 1.00 5.21 C ATOM 356 OH TYR A 22 6.157 -8.730 -8.792 1.00 21.05 O ATOM 0 H TYR A 22 5.851 -1.268 -11.969 1.00 55.21 H new ATOM 0 HA TYR A 22 6.067 -4.046 -12.711 1.00 11.24 H new ATOM 0 HB2 TYR A 22 6.625 -2.866 -10.455 1.00 60.44 H new ATOM 0 HB3 TYR A 22 4.899 -2.906 -10.158 1.00 60.44 H new ATOM 0 HD1 TYR A 22 3.723 -5.202 -10.200 1.00 61.14 H new ATOM 0 HD2 TYR A 22 7.961 -4.789 -10.046 1.00 71.54 H new ATOM 0 HE1 TYR A 22 3.916 -7.506 -9.376 1.00 31.21 H new ATOM 0 HE2 TYR A 22 8.157 -7.095 -9.227 1.00 63.31 H new ATOM 0 HH TYR A 22 6.803 -9.220 -9.342 1.00 21.05 H new ATOM 366 N ASN A 23 3.705 -4.889 -12.798 1.00 4.55 N ATOM 367 CA ASN A 23 2.345 -5.320 -13.100 1.00 25.10 C ATOM 368 C ASN A 23 2.063 -6.692 -12.496 1.00 62.40 C ATOM 369 O ASN A 23 2.974 -7.498 -12.310 1.00 23.22 O ATOM 370 CB ASN A 23 2.126 -5.362 -14.614 1.00 2.34 C ATOM 371 CG ASN A 23 3.430 -5.436 -15.385 1.00 12.31 C ATOM 372 OD1 ASN A 23 4.047 -4.413 -15.682 1.00 2.22 O ATOM 373 ND2 ASN A 23 3.855 -6.650 -15.713 1.00 74.24 N ATOM 0 H ASN A 23 4.403 -5.631 -12.846 1.00 4.55 H new ATOM 0 HA ASN A 23 1.655 -4.600 -12.659 1.00 25.10 H new ATOM 0 HB2 ASN A 23 1.509 -6.225 -14.865 1.00 2.34 H new ATOM 0 HB3 ASN A 23 1.574 -4.474 -14.923 1.00 2.34 H new ATOM 0 HD21 ASN A 23 4.726 -6.763 -16.232 1.00 74.24 H new ATOM 0 HD22 ASN A 23 3.311 -7.470 -15.446 1.00 74.24 H new ATOM 380 N GLU A 24 0.795 -6.950 -12.193 1.00 73.11 N ATOM 381 CA GLU A 24 0.393 -8.225 -11.610 1.00 40.11 C ATOM 382 C GLU A 24 0.215 -9.286 -12.692 1.00 64.12 C ATOM 383 O GLU A 24 0.780 -9.178 -13.780 1.00 3.10 O ATOM 384 CB GLU A 24 -0.908 -8.063 -10.821 1.00 2.21 C ATOM 385 CG GLU A 24 -0.841 -8.631 -9.414 1.00 23.55 C ATOM 386 CD GLU A 24 -0.072 -9.937 -9.348 1.00 0.22 C ATOM 387 OE1 GLU A 24 -0.677 -10.997 -9.612 1.00 13.53 O ATOM 388 OE2 GLU A 24 1.136 -9.898 -9.032 1.00 71.04 O ATOM 0 H GLU A 24 0.029 -6.294 -12.341 1.00 73.11 H new ATOM 0 HA GLU A 24 1.183 -8.550 -10.932 1.00 40.11 H new ATOM 0 HB2 GLU A 24 -1.159 -7.004 -10.765 1.00 2.21 H new ATOM 0 HB3 GLU A 24 -1.716 -8.554 -11.364 1.00 2.21 H new ATOM 0 HG2 GLU A 24 -0.370 -7.903 -8.754 1.00 23.55 H new ATOM 0 HG3 GLU A 24 -1.853 -8.790 -9.042 1.00 23.55 H new ATOM 395 N GLU A 25 -0.573 -10.311 -12.384 1.00 20.11 N ATOM 396 CA GLU A 25 -0.824 -11.393 -13.329 1.00 43.54 C ATOM 397 C GLU A 25 0.450 -12.189 -13.595 1.00 24.41 C ATOM 398 O GLU A 25 0.490 -13.039 -14.484 1.00 74.44 O ATOM 399 CB GLU A 25 -1.372 -10.834 -14.644 1.00 40.40 C ATOM 400 CG GLU A 25 -2.606 -11.563 -15.148 1.00 63.21 C ATOM 401 CD GLU A 25 -2.896 -11.278 -16.609 1.00 11.12 C ATOM 402 OE1 GLU A 25 -3.438 -10.193 -16.906 1.00 12.14 O ATOM 403 OE2 GLU A 25 -2.581 -12.140 -17.455 1.00 64.42 O ATOM 0 H GLU A 25 -1.049 -10.415 -11.488 1.00 20.11 H new ATOM 0 HA GLU A 25 -1.565 -12.061 -12.889 1.00 43.54 H new ATOM 0 HB2 GLU A 25 -1.613 -9.780 -14.508 1.00 40.40 H new ATOM 0 HB3 GLU A 25 -0.593 -10.887 -15.404 1.00 40.40 H new ATOM 0 HG2 GLU A 25 -2.471 -12.636 -15.011 1.00 63.21 H new ATOM 0 HG3 GLU A 25 -3.467 -11.271 -14.547 1.00 63.21 H new ATOM 410 N SER A 26 1.491 -11.907 -12.817 1.00 74.31 N ATOM 411 CA SER A 26 2.768 -12.594 -12.970 1.00 40.23 C ATOM 412 C SER A 26 3.816 -12.008 -12.029 1.00 32.14 C ATOM 413 O SER A 26 4.757 -12.691 -11.627 1.00 42.04 O ATOM 414 CB SER A 26 3.254 -12.494 -14.417 1.00 61.55 C ATOM 415 OG SER A 26 4.606 -12.905 -14.531 1.00 13.22 O ATOM 0 H SER A 26 1.475 -11.208 -12.075 1.00 74.31 H new ATOM 0 HA SER A 26 2.621 -13.643 -12.714 1.00 40.23 H new ATOM 0 HB2 SER A 26 2.627 -13.114 -15.058 1.00 61.55 H new ATOM 0 HB3 SER A 26 3.152 -11.467 -14.768 1.00 61.55 H new ATOM 0 HG SER A 26 4.892 -12.833 -15.466 1.00 13.22 H new ATOM 421 N GLY A 27 3.644 -10.737 -11.680 1.00 3.53 N ATOM 422 CA GLY A 27 4.582 -10.079 -10.788 1.00 51.13 C ATOM 423 C GLY A 27 5.858 -9.664 -11.493 1.00 22.11 C ATOM 424 O GLY A 27 6.957 -9.882 -10.983 1.00 3.35 O ATOM 0 H GLY A 27 2.872 -10.151 -11.999 1.00 3.53 H new ATOM 0 HA2 GLY A 27 4.108 -9.199 -10.352 1.00 51.13 H new ATOM 0 HA3 GLY A 27 4.827 -10.750 -9.964 1.00 51.13 H new ATOM 428 N LYS A 28 5.714 -9.066 -12.671 1.00 4.25 N ATOM 429 CA LYS A 28 6.864 -8.619 -13.448 1.00 23.31 C ATOM 430 C LYS A 28 6.712 -7.157 -13.853 1.00 5.52 C ATOM 431 O LYS A 28 5.659 -6.552 -13.650 1.00 41.22 O ATOM 432 CB LYS A 28 7.032 -9.490 -14.695 1.00 53.03 C ATOM 433 CG LYS A 28 6.856 -10.975 -14.429 1.00 11.14 C ATOM 434 CD LYS A 28 7.941 -11.509 -13.509 1.00 1.54 C ATOM 435 CE LYS A 28 8.215 -12.982 -13.766 1.00 31.41 C ATOM 436 NZ LYS A 28 8.103 -13.793 -12.522 1.00 12.13 N ATOM 0 H LYS A 28 4.812 -8.880 -13.109 1.00 4.25 H new ATOM 0 HA LYS A 28 7.752 -8.714 -12.823 1.00 23.31 H new ATOM 0 HB2 LYS A 28 6.308 -9.176 -15.447 1.00 53.03 H new ATOM 0 HB3 LYS A 28 8.023 -9.320 -15.116 1.00 53.03 H new ATOM 0 HG2 LYS A 28 5.878 -11.152 -13.981 1.00 11.14 H new ATOM 0 HG3 LYS A 28 6.877 -11.520 -15.373 1.00 11.14 H new ATOM 0 HD2 LYS A 28 8.857 -10.937 -13.655 1.00 1.54 H new ATOM 0 HD3 LYS A 28 7.640 -11.370 -12.471 1.00 1.54 H new ATOM 0 HE2 LYS A 28 7.512 -13.358 -14.509 1.00 31.41 H new ATOM 0 HE3 LYS A 28 9.214 -13.098 -14.186 1.00 31.41 H new ATOM 0 HZ1 LYS A 28 8.297 -14.791 -12.740 1.00 12.13 H new ATOM 0 HZ2 LYS A 28 8.792 -13.451 -11.822 1.00 12.13 H new ATOM 0 HZ3 LYS A 28 7.142 -13.704 -12.135 1.00 12.13 H new ATOM 450 N CYS A 29 7.770 -6.593 -14.427 1.00 62.40 N ATOM 451 CA CYS A 29 7.755 -5.202 -14.862 1.00 12.03 C ATOM 452 C CYS A 29 7.697 -5.108 -16.384 1.00 22.13 C ATOM 453 O CYS A 29 8.450 -5.783 -17.085 1.00 51.35 O ATOM 454 CB CYS A 29 8.993 -4.469 -14.341 1.00 60.41 C ATOM 455 SG CYS A 29 8.980 -4.172 -12.544 1.00 0.21 S ATOM 0 H CYS A 29 8.649 -7.079 -14.602 1.00 62.40 H new ATOM 0 HA CYS A 29 6.862 -4.729 -14.452 1.00 12.03 H new ATOM 0 HB2 CYS A 29 9.880 -5.049 -14.596 1.00 60.41 H new ATOM 0 HB3 CYS A 29 9.079 -3.512 -14.856 1.00 60.41 H new ATOM 460 N GLU A 30 6.799 -4.267 -16.886 1.00 13.33 N ATOM 461 CA GLU A 30 6.643 -4.085 -18.324 1.00 71.42 C ATOM 462 C GLU A 30 7.201 -2.736 -18.766 1.00 11.40 C ATOM 463 O GLU A 30 7.626 -1.926 -17.941 1.00 65.02 O ATOM 464 CB GLU A 30 5.168 -4.193 -18.717 1.00 61.45 C ATOM 465 CG GLU A 30 4.574 -5.572 -18.481 1.00 4.23 C ATOM 466 CD GLU A 30 4.180 -6.266 -19.770 1.00 34.35 C ATOM 467 OE1 GLU A 30 3.265 -5.765 -20.456 1.00 73.25 O ATOM 468 OE2 GLU A 30 4.785 -7.310 -20.091 1.00 75.11 O ATOM 0 H GLU A 30 6.168 -3.701 -16.318 1.00 13.33 H new ATOM 0 HA GLU A 30 7.204 -4.873 -18.827 1.00 71.42 H new ATOM 0 HB2 GLU A 30 4.595 -3.458 -18.151 1.00 61.45 H new ATOM 0 HB3 GLU A 30 5.062 -3.937 -19.771 1.00 61.45 H new ATOM 0 HG2 GLU A 30 5.297 -6.189 -17.947 1.00 4.23 H new ATOM 0 HG3 GLU A 30 3.698 -5.481 -17.839 1.00 4.23 H new ATOM 475 N THR A 31 7.197 -2.500 -20.074 1.00 54.44 N ATOM 476 CA THR A 31 7.703 -1.250 -20.627 1.00 43.02 C ATOM 477 C THR A 31 6.564 -0.366 -21.123 1.00 24.14 C ATOM 478 O THR A 31 5.616 -0.848 -21.743 1.00 0.32 O ATOM 479 CB THR A 31 8.682 -1.506 -21.789 1.00 1.42 C ATOM 480 OG1 THR A 31 7.962 -1.932 -22.951 1.00 64.10 O ATOM 481 CG2 THR A 31 9.711 -2.560 -21.408 1.00 14.32 C ATOM 0 H THR A 31 6.849 -3.159 -20.771 1.00 54.44 H new ATOM 0 HA THR A 31 8.231 -0.739 -19.822 1.00 43.02 H new ATOM 0 HB THR A 31 9.204 -0.574 -22.007 1.00 1.42 H new ATOM 0 HG1 THR A 31 8.591 -2.091 -23.686 1.00 64.10 H new ATOM 0 HG21 THR A 31 10.391 -2.724 -22.244 1.00 14.32 H new ATOM 0 HG22 THR A 31 10.277 -2.219 -20.541 1.00 14.32 H new ATOM 0 HG23 THR A 31 9.203 -3.493 -21.165 1.00 14.32 H new ATOM 489 N PHE A 32 6.664 0.930 -20.846 1.00 30.11 N ATOM 490 CA PHE A 32 5.641 1.882 -21.264 1.00 22.44 C ATOM 491 C PHE A 32 6.276 3.152 -21.822 1.00 71.11 C ATOM 492 O PHE A 32 7.454 3.424 -21.588 1.00 52.24 O ATOM 493 CB PHE A 32 4.727 2.230 -20.087 1.00 21.41 C ATOM 494 CG PHE A 32 3.527 3.043 -20.480 1.00 4.31 C ATOM 495 CD1 PHE A 32 2.493 2.472 -21.203 1.00 33.23 C ATOM 496 CD2 PHE A 32 3.435 4.380 -20.127 1.00 53.11 C ATOM 497 CE1 PHE A 32 1.387 3.218 -21.566 1.00 20.43 C ATOM 498 CE2 PHE A 32 2.331 5.131 -20.487 1.00 24.31 C ATOM 499 CZ PHE A 32 1.307 4.549 -21.208 1.00 51.21 C ATOM 0 H PHE A 32 7.443 1.345 -20.334 1.00 30.11 H new ATOM 0 HA PHE A 32 5.047 1.417 -22.051 1.00 22.44 H new ATOM 0 HB2 PHE A 32 4.392 1.308 -19.613 1.00 21.41 H new ATOM 0 HB3 PHE A 32 5.301 2.781 -19.342 1.00 21.41 H new ATOM 0 HD1 PHE A 32 2.551 1.432 -21.487 1.00 33.23 H new ATOM 0 HD2 PHE A 32 4.234 4.840 -19.565 1.00 53.11 H new ATOM 0 HE1 PHE A 32 0.587 2.760 -22.129 1.00 20.43 H new ATOM 0 HE2 PHE A 32 2.270 6.172 -20.205 1.00 24.31 H new ATOM 0 HZ PHE A 32 0.445 5.134 -21.491 1.00 51.21 H new ATOM 509 N ILE A 33 5.487 3.924 -22.561 1.00 40.53 N ATOM 510 CA ILE A 33 5.971 5.166 -23.153 1.00 20.33 C ATOM 511 C ILE A 33 5.676 6.357 -22.248 1.00 42.30 C ATOM 512 O ILE A 33 4.569 6.496 -21.728 1.00 11.20 O ATOM 513 CB ILE A 33 5.338 5.415 -24.534 1.00 51.33 C ATOM 514 CG1 ILE A 33 5.446 4.161 -25.403 1.00 71.43 C ATOM 515 CG2 ILE A 33 6.007 6.599 -25.217 1.00 71.45 C ATOM 516 CD1 ILE A 33 4.211 3.288 -25.361 1.00 20.02 C ATOM 0 H ILE A 33 4.510 3.712 -22.764 1.00 40.53 H new ATOM 0 HA ILE A 33 7.049 5.061 -23.271 1.00 20.33 H new ATOM 0 HB ILE A 33 4.282 5.648 -24.397 1.00 51.33 H new ATOM 0 HG12 ILE A 33 5.636 4.459 -26.434 1.00 71.43 H new ATOM 0 HG13 ILE A 33 6.306 3.576 -25.077 1.00 71.43 H new ATOM 0 HG21 ILE A 33 5.549 6.763 -26.192 1.00 71.45 H new ATOM 0 HG22 ILE A 33 5.883 7.491 -24.603 1.00 71.45 H new ATOM 0 HG23 ILE A 33 7.069 6.392 -25.345 1.00 71.45 H new ATOM 0 HD11 ILE A 33 4.359 2.418 -26.000 1.00 20.02 H new ATOM 0 HD12 ILE A 33 4.032 2.960 -24.337 1.00 20.02 H new ATOM 0 HD13 ILE A 33 3.351 3.857 -25.715 1.00 20.02 H new ATOM 528 N TYR A 34 6.673 7.216 -22.066 1.00 64.40 N ATOM 529 CA TYR A 34 6.522 8.396 -21.224 1.00 13.04 C ATOM 530 C TYR A 34 7.118 9.627 -21.899 1.00 1.43 C ATOM 531 O TYR A 34 8.184 9.560 -22.509 1.00 61.21 O ATOM 532 CB TYR A 34 7.191 8.170 -19.867 1.00 63.21 C ATOM 533 CG TYR A 34 6.958 9.293 -18.882 1.00 22.21 C ATOM 534 CD1 TYR A 34 7.664 10.486 -18.979 1.00 20.10 C ATOM 535 CD2 TYR A 34 6.033 9.161 -17.854 1.00 22.13 C ATOM 536 CE1 TYR A 34 7.455 11.515 -18.081 1.00 30.42 C ATOM 537 CE2 TYR A 34 5.817 10.185 -16.952 1.00 74.21 C ATOM 538 CZ TYR A 34 6.530 11.359 -17.070 1.00 10.44 C ATOM 539 OH TYR A 34 6.318 12.381 -16.172 1.00 41.15 O ATOM 0 H TYR A 34 7.595 7.117 -22.491 1.00 64.40 H new ATOM 0 HA TYR A 34 5.456 8.568 -21.072 1.00 13.04 H new ATOM 0 HB2 TYR A 34 6.819 7.239 -19.439 1.00 63.21 H new ATOM 0 HB3 TYR A 34 8.264 8.046 -20.016 1.00 63.21 H new ATOM 0 HD1 TYR A 34 8.389 10.611 -19.770 1.00 20.10 H new ATOM 0 HD2 TYR A 34 5.473 8.242 -17.758 1.00 22.13 H new ATOM 0 HE1 TYR A 34 8.012 12.436 -18.170 1.00 30.42 H new ATOM 0 HE2 TYR A 34 5.094 10.066 -16.159 1.00 74.21 H new ATOM 0 HH TYR A 34 6.866 13.154 -16.421 1.00 41.15 H new ATOM 549 N GLY A 35 6.421 10.754 -21.783 1.00 70.30 N ATOM 550 CA GLY A 35 6.896 11.985 -22.386 1.00 0.30 C ATOM 551 C GLY A 35 7.414 12.972 -21.358 1.00 61.22 C ATOM 552 O GLY A 35 8.576 12.910 -20.959 1.00 42.42 O ATOM 0 H GLY A 35 5.536 10.836 -21.282 1.00 70.30 H new ATOM 0 HA2 GLY A 35 7.690 11.755 -23.097 1.00 0.30 H new ATOM 0 HA3 GLY A 35 6.086 12.445 -22.951 1.00 0.30 H new ATOM 556 N GLY A 36 6.549 13.886 -20.929 1.00 43.21 N ATOM 557 CA GLY A 36 6.945 14.878 -19.947 1.00 3.32 C ATOM 558 C GLY A 36 6.317 14.633 -18.589 1.00 53.23 C ATOM 559 O GLY A 36 7.020 14.430 -17.599 1.00 55.12 O ATOM 0 H GLY A 36 5.581 13.957 -21.244 1.00 43.21 H new ATOM 0 HA2 GLY A 36 8.030 14.873 -19.848 1.00 3.32 H new ATOM 0 HA3 GLY A 36 6.661 15.869 -20.301 1.00 3.32 H new ATOM 563 N VAL A 37 4.988 14.654 -18.542 1.00 25.45 N ATOM 564 CA VAL A 37 4.265 14.432 -17.295 1.00 51.42 C ATOM 565 C VAL A 37 3.307 13.253 -17.418 1.00 32.11 C ATOM 566 O VAL A 37 2.408 13.255 -18.257 1.00 74.35 O ATOM 567 CB VAL A 37 3.470 15.684 -16.878 1.00 21.01 C ATOM 568 CG1 VAL A 37 2.954 15.539 -15.454 1.00 42.14 C ATOM 569 CG2 VAL A 37 4.329 16.931 -17.018 1.00 43.41 C ATOM 0 H VAL A 37 4.391 14.822 -19.352 1.00 25.45 H new ATOM 0 HA VAL A 37 5.011 14.212 -16.531 1.00 51.42 H new ATOM 0 HB VAL A 37 2.611 15.786 -17.542 1.00 21.01 H new ATOM 0 HG11 VAL A 37 2.395 16.433 -15.177 1.00 42.14 H new ATOM 0 HG12 VAL A 37 2.301 14.668 -15.390 1.00 42.14 H new ATOM 0 HG13 VAL A 37 3.796 15.412 -14.773 1.00 42.14 H new ATOM 0 HG21 VAL A 37 3.752 17.806 -16.719 1.00 43.41 H new ATOM 0 HG22 VAL A 37 5.208 16.841 -16.380 1.00 43.41 H new ATOM 0 HG23 VAL A 37 4.644 17.041 -18.056 1.00 43.41 H new ATOM 579 N GLY A 38 3.506 12.245 -16.573 1.00 52.24 N ATOM 580 CA GLY A 38 2.651 11.073 -16.603 1.00 64.42 C ATOM 581 C GLY A 38 2.101 10.721 -15.235 1.00 52.53 C ATOM 582 O GLY A 38 2.818 10.775 -14.237 1.00 51.42 O ATOM 0 H GLY A 38 4.244 12.220 -15.869 1.00 52.24 H new ATOM 0 HA2 GLY A 38 1.823 11.249 -17.290 1.00 64.42 H new ATOM 0 HA3 GLY A 38 3.215 10.226 -16.993 1.00 64.42 H new ATOM 586 N GLY A 39 0.822 10.362 -15.188 1.00 75.22 N ATOM 587 CA GLY A 39 0.196 10.008 -13.927 1.00 64.23 C ATOM 588 C GLY A 39 0.357 8.538 -13.593 1.00 5.12 C ATOM 589 O GLY A 39 -0.459 7.710 -13.995 1.00 43.21 O ATOM 0 H GLY A 39 0.208 10.310 -16.001 1.00 75.22 H new ATOM 0 HA2 GLY A 39 0.630 10.609 -13.128 1.00 64.23 H new ATOM 0 HA3 GLY A 39 -0.865 10.254 -13.970 1.00 64.23 H new ATOM 593 N ASN A 40 1.415 8.213 -12.856 1.00 35.04 N ATOM 594 CA ASN A 40 1.681 6.832 -12.469 1.00 43.22 C ATOM 595 C ASN A 40 2.376 6.772 -11.112 1.00 72.31 C ATOM 596 O ASN A 40 2.441 7.768 -10.392 1.00 24.32 O ATOM 597 CB ASN A 40 2.544 6.142 -13.528 1.00 3.25 C ATOM 598 CG ASN A 40 2.913 7.071 -14.668 1.00 43.11 C ATOM 599 OD1 ASN A 40 3.623 8.058 -14.475 1.00 12.44 O ATOM 600 ND2 ASN A 40 2.432 6.758 -15.865 1.00 55.03 N ATOM 0 H ASN A 40 2.101 8.886 -12.515 1.00 35.04 H new ATOM 0 HA ASN A 40 0.727 6.311 -12.392 1.00 43.22 H new ATOM 0 HB2 ASN A 40 3.454 5.764 -13.062 1.00 3.25 H new ATOM 0 HB3 ASN A 40 2.008 5.280 -13.925 1.00 3.25 H new ATOM 0 HD21 ASN A 40 2.647 7.345 -16.671 1.00 55.03 H new ATOM 0 HD22 ASN A 40 1.847 5.930 -15.979 1.00 55.03 H new ATOM 607 N SER A 41 2.893 5.596 -10.770 1.00 43.12 N ATOM 608 CA SER A 41 3.580 5.404 -9.498 1.00 44.14 C ATOM 609 C SER A 41 4.758 4.448 -9.656 1.00 64.53 C ATOM 610 O SER A 41 5.340 3.994 -8.672 1.00 1.33 O ATOM 611 CB SER A 41 2.609 4.866 -8.446 1.00 61.31 C ATOM 612 OG SER A 41 3.124 5.044 -7.138 1.00 64.41 O ATOM 0 H SER A 41 2.849 4.762 -11.356 1.00 43.12 H new ATOM 0 HA SER A 41 3.961 6.371 -9.169 1.00 44.14 H new ATOM 0 HB2 SER A 41 1.651 5.378 -8.536 1.00 61.31 H new ATOM 0 HB3 SER A 41 2.423 3.807 -8.626 1.00 61.31 H new ATOM 0 HG SER A 41 4.072 4.798 -7.124 1.00 64.41 H new ATOM 618 N ASN A 42 5.104 4.145 -10.904 1.00 11.24 N ATOM 619 CA ASN A 42 6.212 3.242 -11.192 1.00 60.02 C ATOM 620 C ASN A 42 7.010 3.728 -12.399 1.00 33.34 C ATOM 621 O ASN A 42 7.762 2.966 -13.006 1.00 14.45 O ATOM 622 CB ASN A 42 5.690 1.827 -11.448 1.00 23.41 C ATOM 623 CG ASN A 42 6.628 0.760 -10.916 1.00 60.13 C ATOM 624 OD1 ASN A 42 6.197 -0.196 -10.271 1.00 52.12 O ATOM 625 ND2 ASN A 42 7.919 0.919 -11.185 1.00 54.44 N ATOM 0 H ASN A 42 4.633 4.512 -11.731 1.00 11.24 H new ATOM 0 HA ASN A 42 6.872 3.227 -10.324 1.00 60.02 H new ATOM 0 HB2 ASN A 42 4.712 1.713 -10.980 1.00 23.41 H new ATOM 0 HB3 ASN A 42 5.550 1.683 -12.519 1.00 23.41 H new ATOM 0 HD21 ASN A 42 8.597 0.233 -10.853 1.00 54.44 H new ATOM 0 HD22 ASN A 42 8.232 1.727 -11.723 1.00 54.44 H new ATOM 632 N ASN A 43 6.840 5.001 -12.740 1.00 11.04 N ATOM 633 CA ASN A 43 7.544 5.589 -13.873 1.00 50.04 C ATOM 634 C ASN A 43 9.042 5.678 -13.597 1.00 13.42 C ATOM 635 O ASN A 43 9.497 6.557 -12.864 1.00 63.31 O ATOM 636 CB ASN A 43 6.987 6.980 -14.180 1.00 52.55 C ATOM 637 CG ASN A 43 7.074 7.914 -12.989 1.00 14.05 C ATOM 638 OD1 ASN A 43 6.432 7.690 -11.962 1.00 73.33 O ATOM 639 ND2 ASN A 43 7.870 8.968 -13.120 1.00 3.33 N ATOM 0 H ASN A 43 6.221 5.645 -12.248 1.00 11.04 H new ATOM 0 HA ASN A 43 7.390 4.944 -14.738 1.00 50.04 H new ATOM 0 HB2 ASN A 43 7.536 7.411 -15.017 1.00 52.55 H new ATOM 0 HB3 ASN A 43 5.947 6.891 -14.493 1.00 52.55 H new ATOM 0 HD21 ASN A 43 7.968 9.631 -12.352 1.00 3.33 H new ATOM 0 HD22 ASN A 43 8.383 9.115 -13.989 1.00 3.33 H new ATOM 646 N PHE A 44 9.803 4.764 -14.189 1.00 33.45 N ATOM 647 CA PHE A 44 11.249 4.738 -14.006 1.00 3.40 C ATOM 648 C PHE A 44 11.936 4.072 -15.195 1.00 11.13 C ATOM 649 O PHE A 44 11.617 2.938 -15.555 1.00 4.03 O ATOM 650 CB PHE A 44 11.609 4.000 -12.715 1.00 71.31 C ATOM 651 CG PHE A 44 11.539 4.866 -11.490 1.00 22.52 C ATOM 652 CD1 PHE A 44 12.489 5.850 -11.266 1.00 35.31 C ATOM 653 CD2 PHE A 44 10.524 4.696 -10.562 1.00 62.41 C ATOM 654 CE1 PHE A 44 12.427 6.647 -10.139 1.00 1.13 C ATOM 655 CE2 PHE A 44 10.457 5.490 -9.433 1.00 44.42 C ATOM 656 CZ PHE A 44 11.410 6.468 -9.222 1.00 14.11 C ATOM 0 H PHE A 44 9.442 4.031 -14.800 1.00 33.45 H new ATOM 0 HA PHE A 44 11.599 5.768 -13.936 1.00 3.40 H new ATOM 0 HB2 PHE A 44 10.935 3.153 -12.590 1.00 71.31 H new ATOM 0 HB3 PHE A 44 12.617 3.595 -12.807 1.00 71.31 H new ATOM 0 HD1 PHE A 44 13.286 5.995 -11.980 1.00 35.31 H new ATOM 0 HD2 PHE A 44 9.776 3.934 -10.723 1.00 62.41 H new ATOM 0 HE1 PHE A 44 13.174 7.410 -9.975 1.00 1.13 H new ATOM 0 HE2 PHE A 44 9.661 5.346 -8.717 1.00 44.42 H new ATOM 0 HZ PHE A 44 11.360 7.091 -8.341 1.00 14.11 H new ATOM 666 N LEU A 45 12.879 4.785 -15.801 1.00 22.43 N ATOM 667 CA LEU A 45 13.612 4.264 -16.950 1.00 32.13 C ATOM 668 C LEU A 45 14.450 3.051 -16.557 1.00 53.24 C ATOM 669 O LEU A 45 14.999 2.358 -17.414 1.00 42.35 O ATOM 670 CB LEU A 45 14.512 5.350 -17.541 1.00 11.43 C ATOM 671 CG LEU A 45 13.797 6.507 -18.241 1.00 21.31 C ATOM 672 CD1 LEU A 45 13.292 7.517 -17.223 1.00 32.14 C ATOM 673 CD2 LEU A 45 14.724 7.177 -19.245 1.00 74.41 C ATOM 0 H LEU A 45 13.154 5.725 -15.516 1.00 22.43 H new ATOM 0 HA LEU A 45 12.887 3.953 -17.702 1.00 32.13 H new ATOM 0 HB2 LEU A 45 15.126 5.760 -16.740 1.00 11.43 H new ATOM 0 HB3 LEU A 45 15.190 4.883 -18.255 1.00 11.43 H new ATOM 0 HG LEU A 45 12.939 6.106 -18.780 1.00 21.31 H new ATOM 0 HD11 LEU A 45 12.786 8.333 -17.740 1.00 32.14 H new ATOM 0 HD12 LEU A 45 12.593 7.030 -16.543 1.00 32.14 H new ATOM 0 HD13 LEU A 45 14.134 7.914 -16.656 1.00 32.14 H new ATOM 0 HD21 LEU A 45 14.199 7.998 -19.734 1.00 74.41 H new ATOM 0 HD22 LEU A 45 15.602 7.565 -18.728 1.00 74.41 H new ATOM 0 HD23 LEU A 45 15.036 6.449 -19.994 1.00 74.41 H new ATOM 685 N THR A 46 14.542 2.798 -15.255 1.00 42.34 N ATOM 686 CA THR A 46 15.312 1.669 -14.749 1.00 13.00 C ATOM 687 C THR A 46 15.191 1.557 -13.234 1.00 33.44 C ATOM 688 O THR A 46 14.184 1.958 -12.649 1.00 3.30 O ATOM 689 CB THR A 46 16.800 1.789 -15.126 1.00 43.22 C ATOM 690 OG1 THR A 46 17.484 0.570 -14.816 1.00 63.02 O ATOM 691 CG2 THR A 46 17.454 2.946 -14.386 1.00 25.12 C ATOM 0 H THR A 46 14.093 3.360 -14.532 1.00 42.34 H new ATOM 0 HA THR A 46 14.899 0.772 -15.212 1.00 13.00 H new ATOM 0 HB THR A 46 16.866 1.980 -16.197 1.00 43.22 H new ATOM 0 HG1 THR A 46 18.429 0.654 -15.060 1.00 63.02 H new ATOM 0 HG21 THR A 46 18.505 3.011 -14.668 1.00 25.12 H new ATOM 0 HG22 THR A 46 16.950 3.876 -14.647 1.00 25.12 H new ATOM 0 HG23 THR A 46 17.377 2.781 -13.311 1.00 25.12 H new ATOM 699 N LYS A 47 16.223 1.008 -12.601 1.00 52.34 N ATOM 700 CA LYS A 47 16.234 0.844 -11.153 1.00 11.44 C ATOM 701 C LYS A 47 15.430 -0.384 -10.738 1.00 11.22 C ATOM 702 O LYS A 47 14.204 -0.398 -10.844 1.00 21.53 O ATOM 703 CB LYS A 47 15.666 2.092 -10.473 1.00 54.41 C ATOM 704 CG LYS A 47 16.008 2.190 -8.997 1.00 4.43 C ATOM 705 CD LYS A 47 17.510 2.272 -8.777 1.00 13.21 C ATOM 706 CE LYS A 47 18.108 0.901 -8.502 1.00 43.24 C ATOM 707 NZ LYS A 47 19.509 0.798 -8.997 1.00 40.45 N ATOM 0 H LYS A 47 17.063 0.669 -13.070 1.00 52.34 H new ATOM 0 HA LYS A 47 17.268 0.704 -10.837 1.00 11.44 H new ATOM 0 HB2 LYS A 47 16.044 2.978 -10.984 1.00 54.41 H new ATOM 0 HB3 LYS A 47 14.582 2.096 -10.587 1.00 54.41 H new ATOM 0 HG2 LYS A 47 15.528 3.070 -8.569 1.00 4.43 H new ATOM 0 HG3 LYS A 47 15.609 1.322 -8.472 1.00 4.43 H new ATOM 0 HD2 LYS A 47 17.984 2.707 -9.656 1.00 13.21 H new ATOM 0 HD3 LYS A 47 17.720 2.937 -7.939 1.00 13.21 H new ATOM 0 HE2 LYS A 47 18.086 0.703 -7.430 1.00 43.24 H new ATOM 0 HE3 LYS A 47 17.497 0.136 -8.980 1.00 43.24 H new ATOM 0 HZ1 LYS A 47 19.881 -0.151 -8.791 1.00 40.45 H new ATOM 0 HZ2 LYS A 47 19.527 0.961 -10.024 1.00 40.45 H new ATOM 0 HZ3 LYS A 47 20.098 1.512 -8.522 1.00 40.45 H new ATOM 721 N GLU A 48 16.129 -1.411 -10.264 1.00 53.24 N ATOM 722 CA GLU A 48 15.478 -2.643 -9.833 1.00 42.43 C ATOM 723 C GLU A 48 14.367 -2.349 -8.829 1.00 42.44 C ATOM 724 O GLU A 48 13.484 -3.176 -8.605 1.00 31.23 O ATOM 725 CB GLU A 48 16.502 -3.596 -9.213 1.00 73.12 C ATOM 726 CG GLU A 48 16.849 -4.778 -10.102 1.00 70.33 C ATOM 727 CD GLU A 48 17.412 -5.950 -9.321 1.00 75.14 C ATOM 728 OE1 GLU A 48 18.641 -5.986 -9.108 1.00 62.10 O ATOM 729 OE2 GLU A 48 16.621 -6.831 -8.923 1.00 71.35 O ATOM 0 H GLU A 48 17.145 -1.414 -10.169 1.00 53.24 H new ATOM 0 HA GLU A 48 15.035 -3.116 -10.710 1.00 42.43 H new ATOM 0 HB2 GLU A 48 17.413 -3.041 -8.989 1.00 73.12 H new ATOM 0 HB3 GLU A 48 16.113 -3.967 -8.265 1.00 73.12 H new ATOM 0 HG2 GLU A 48 15.956 -5.099 -10.638 1.00 70.33 H new ATOM 0 HG3 GLU A 48 17.575 -4.463 -10.852 1.00 70.33 H new ATOM 736 N ASP A 49 14.419 -1.165 -8.229 1.00 2.05 N ATOM 737 CA ASP A 49 13.418 -0.760 -7.249 1.00 33.33 C ATOM 738 C ASP A 49 12.015 -1.130 -7.721 1.00 0.20 C ATOM 739 O ASP A 49 11.127 -1.399 -6.912 1.00 32.42 O ATOM 740 CB ASP A 49 13.503 0.745 -6.993 1.00 1.24 C ATOM 741 CG ASP A 49 14.590 1.103 -5.998 1.00 32.42 C ATOM 742 OD1 ASP A 49 15.710 0.564 -6.123 1.00 50.44 O ATOM 743 OD2 ASP A 49 14.321 1.921 -5.094 1.00 55.01 O ATOM 0 H ASP A 49 15.144 -0.469 -8.404 1.00 2.05 H new ATOM 0 HA ASP A 49 13.621 -1.290 -6.319 1.00 33.33 H new ATOM 0 HB2 ASP A 49 13.692 1.261 -7.935 1.00 1.24 H new ATOM 0 HB3 ASP A 49 12.543 1.102 -6.621 1.00 1.24 H new ATOM 748 N CYS A 50 11.822 -1.139 -9.036 1.00 22.23 N ATOM 749 CA CYS A 50 10.528 -1.474 -9.617 1.00 13.32 C ATOM 750 C CYS A 50 9.932 -2.707 -8.944 1.00 71.12 C ATOM 751 O CYS A 50 8.786 -2.689 -8.493 1.00 23.40 O ATOM 752 CB CYS A 50 10.668 -1.717 -11.121 1.00 20.12 C ATOM 753 SG CYS A 50 9.156 -2.350 -11.916 1.00 0.22 S ATOM 0 H CYS A 50 12.546 -0.918 -9.719 1.00 22.23 H new ATOM 0 HA CYS A 50 9.855 -0.632 -9.453 1.00 13.32 H new ATOM 0 HB2 CYS A 50 10.956 -0.783 -11.604 1.00 20.12 H new ATOM 0 HB3 CYS A 50 11.478 -2.426 -11.290 1.00 20.12 H new ATOM 758 N CYS A 51 10.717 -3.777 -8.881 1.00 4.14 N ATOM 759 CA CYS A 51 10.269 -5.020 -8.264 1.00 3.42 C ATOM 760 C CYS A 51 9.961 -4.812 -6.784 1.00 31.02 C ATOM 761 O CYS A 51 9.000 -5.371 -6.255 1.00 60.21 O ATOM 762 CB CYS A 51 11.333 -6.107 -8.427 1.00 3.13 C ATOM 763 SG CYS A 51 10.678 -7.805 -8.358 1.00 75.15 S ATOM 0 H CYS A 51 11.667 -3.808 -9.250 1.00 4.14 H new ATOM 0 HA CYS A 51 9.355 -5.337 -8.766 1.00 3.42 H new ATOM 0 HB2 CYS A 51 11.841 -5.963 -9.381 1.00 3.13 H new ATOM 0 HB3 CYS A 51 12.083 -5.986 -7.645 1.00 3.13 H new ATOM 768 N ARG A 52 10.783 -4.004 -6.122 1.00 33.35 N ATOM 769 CA ARG A 52 10.599 -3.723 -4.703 1.00 32.42 C ATOM 770 C ARG A 52 9.210 -3.151 -4.438 1.00 15.33 C ATOM 771 O ARG A 52 8.594 -3.440 -3.412 1.00 64.11 O ATOM 772 CB ARG A 52 11.668 -2.745 -4.212 1.00 74.11 C ATOM 773 CG ARG A 52 12.268 -3.123 -2.868 1.00 11.12 C ATOM 774 CD ARG A 52 12.967 -4.472 -2.929 1.00 41.14 C ATOM 775 NE ARG A 52 14.308 -4.420 -2.354 1.00 23.03 N ATOM 776 CZ ARG A 52 15.106 -5.477 -2.253 1.00 20.44 C ATOM 777 NH1 ARG A 52 14.700 -6.662 -2.687 1.00 33.43 N ATOM 778 NH2 ARG A 52 16.313 -5.350 -1.717 1.00 22.43 N ATOM 0 H ARG A 52 11.582 -3.533 -6.545 1.00 33.35 H new ATOM 0 HA ARG A 52 10.697 -4.661 -4.157 1.00 32.42 H new ATOM 0 HB2 ARG A 52 12.465 -2.689 -4.953 1.00 74.11 H new ATOM 0 HB3 ARG A 52 11.231 -1.749 -4.138 1.00 74.11 H new ATOM 0 HG2 ARG A 52 12.979 -2.357 -2.558 1.00 11.12 H new ATOM 0 HG3 ARG A 52 11.482 -3.153 -2.113 1.00 11.12 H new ATOM 0 HD2 ARG A 52 12.372 -5.213 -2.395 1.00 41.14 H new ATOM 0 HD3 ARG A 52 13.030 -4.801 -3.966 1.00 41.14 H new ATOM 0 HE ARG A 52 14.651 -3.523 -2.011 1.00 23.03 H new ATOM 0 HH11 ARG A 52 13.773 -6.764 -3.100 1.00 33.43 H new ATOM 0 HH12 ARG A 52 15.315 -7.472 -2.608 1.00 33.43 H new ATOM 0 HH21 ARG A 52 16.629 -4.440 -1.382 1.00 22.43 H new ATOM 0 HH22 ARG A 52 16.925 -6.162 -1.640 1.00 22.43 H new ATOM 792 N GLU A 53 8.723 -2.337 -5.369 1.00 52.33 N ATOM 793 CA GLU A 53 7.407 -1.723 -5.235 1.00 0.25 C ATOM 794 C GLU A 53 6.347 -2.772 -4.912 1.00 24.43 C ATOM 795 O GLU A 53 5.402 -2.508 -4.168 1.00 72.44 O ATOM 796 CB GLU A 53 7.032 -0.982 -6.519 1.00 54.44 C ATOM 797 CG GLU A 53 6.891 0.520 -6.337 1.00 13.33 C ATOM 798 CD GLU A 53 6.561 1.237 -7.632 1.00 5.23 C ATOM 799 OE1 GLU A 53 5.431 1.067 -8.134 1.00 11.43 O ATOM 800 OE2 GLU A 53 7.435 1.969 -8.143 1.00 24.42 O ATOM 0 H GLU A 53 9.220 -2.087 -6.224 1.00 52.33 H new ATOM 0 HA GLU A 53 7.450 -1.010 -4.412 1.00 0.25 H new ATOM 0 HB2 GLU A 53 7.791 -1.178 -7.276 1.00 54.44 H new ATOM 0 HB3 GLU A 53 6.092 -1.383 -6.899 1.00 54.44 H new ATOM 0 HG2 GLU A 53 6.109 0.722 -5.605 1.00 13.33 H new ATOM 0 HG3 GLU A 53 7.819 0.921 -5.930 1.00 13.33 H new ATOM 807 N CYS A 54 6.512 -3.964 -5.476 1.00 41.13 N ATOM 808 CA CYS A 54 5.571 -5.054 -5.251 1.00 31.20 C ATOM 809 C CYS A 54 6.227 -6.185 -4.465 1.00 21.53 C ATOM 810 O CYS A 54 5.549 -7.083 -3.966 1.00 60.32 O ATOM 811 CB CYS A 54 5.044 -5.585 -6.586 1.00 12.14 C ATOM 812 SG CYS A 54 3.387 -6.334 -6.485 1.00 75.54 S ATOM 0 H CYS A 54 7.290 -4.199 -6.093 1.00 41.13 H new ATOM 0 HA CYS A 54 4.736 -4.665 -4.667 1.00 31.20 H new ATOM 0 HB2 CYS A 54 5.018 -4.767 -7.306 1.00 12.14 H new ATOM 0 HB3 CYS A 54 5.744 -6.327 -6.972 1.00 12.14 H new ATOM 817 N ALA A 55 7.551 -6.134 -4.358 1.00 72.32 N ATOM 818 CA ALA A 55 8.299 -7.153 -3.631 1.00 54.52 C ATOM 819 C ALA A 55 7.785 -7.296 -2.203 1.00 11.45 C ATOM 820 O ALA A 55 7.925 -8.352 -1.586 1.00 41.44 O ATOM 821 CB ALA A 55 9.783 -6.817 -3.629 1.00 53.24 C ATOM 0 H ALA A 55 8.128 -5.398 -4.766 1.00 72.32 H new ATOM 0 HA ALA A 55 8.154 -8.107 -4.139 1.00 54.52 H new ATOM 0 HB1 ALA A 55 10.329 -7.586 -3.083 1.00 53.24 H new ATOM 0 HB2 ALA A 55 10.147 -6.773 -4.655 1.00 53.24 H new ATOM 0 HB3 ALA A 55 9.937 -5.851 -3.147 1.00 53.24 H new ATOM 827 N GLN A 56 7.191 -6.226 -1.682 1.00 71.54 N ATOM 828 CA GLN A 56 6.658 -6.234 -0.325 1.00 51.12 C ATOM 829 C GLN A 56 5.463 -7.175 -0.215 1.00 21.23 C ATOM 830 O GLN A 56 5.026 -7.514 0.884 1.00 2.45 O ATOM 831 CB GLN A 56 6.249 -4.820 0.092 1.00 31.35 C ATOM 832 CG GLN A 56 7.262 -3.755 -0.295 1.00 15.44 C ATOM 833 CD GLN A 56 8.663 -4.080 0.183 1.00 70.31 C ATOM 834 OE1 GLN A 56 9.340 -4.940 -0.382 1.00 53.02 O ATOM 835 NE2 GLN A 56 9.107 -3.393 1.229 1.00 71.21 N ATOM 0 H GLN A 56 7.067 -5.344 -2.179 1.00 71.54 H new ATOM 0 HA GLN A 56 7.441 -6.591 0.344 1.00 51.12 H new ATOM 0 HB2 GLN A 56 5.289 -4.579 -0.364 1.00 31.35 H new ATOM 0 HB3 GLN A 56 6.104 -4.796 1.172 1.00 31.35 H new ATOM 0 HG2 GLN A 56 7.269 -3.643 -1.379 1.00 15.44 H new ATOM 0 HG3 GLN A 56 6.953 -2.797 0.122 1.00 15.44 H new ATOM 0 HE21 GLN A 56 8.512 -2.689 1.667 1.00 71.21 H new ATOM 0 HE22 GLN A 56 10.043 -3.569 1.595 1.00 71.21 H new ATOM 844 N GLY A 57 4.938 -7.595 -1.362 1.00 42.21 N ATOM 845 CA GLY A 57 3.798 -8.493 -1.372 1.00 2.22 C ATOM 846 C GLY A 57 4.165 -9.891 -1.828 1.00 4.02 C ATOM 847 O GLY A 57 3.540 -10.869 -1.419 1.00 11.04 O ATOM 0 H GLY A 57 5.282 -7.329 -2.285 1.00 42.21 H new ATOM 0 HA2 GLY A 57 3.369 -8.542 -0.371 1.00 2.22 H new ATOM 0 HA3 GLY A 57 3.028 -8.090 -2.030 1.00 2.22 H new ATOM 851 N SER A 58 5.182 -9.986 -2.679 1.00 73.32 N ATOM 852 CA SER A 58 5.628 -11.275 -3.196 1.00 13.12 C ATOM 853 C SER A 58 7.094 -11.215 -3.613 1.00 1.12 C ATOM 854 O SER A 58 7.962 -11.795 -2.960 1.00 32.42 O ATOM 855 CB SER A 58 4.764 -11.698 -4.386 1.00 2.32 C ATOM 856 OG SER A 58 4.523 -13.094 -4.370 1.00 54.12 O ATOM 0 H SER A 58 5.712 -9.186 -3.025 1.00 73.32 H new ATOM 0 HA SER A 58 5.524 -12.013 -2.401 1.00 13.12 H new ATOM 0 HB2 SER A 58 3.815 -11.162 -4.360 1.00 2.32 H new ATOM 0 HB3 SER A 58 5.260 -11.422 -5.316 1.00 2.32 H new ATOM 0 HG SER A 58 3.967 -13.339 -5.139 1.00 54.12 H new ATOM 862 N CYS A 59 7.363 -10.508 -4.705 1.00 64.34 N ATOM 863 CA CYS A 59 8.724 -10.371 -5.212 1.00 75.21 C ATOM 864 C CYS A 59 9.683 -9.976 -4.094 1.00 24.14 C ATOM 865 O CYS A 59 10.611 -10.717 -3.768 1.00 31.40 O ATOM 866 CB CYS A 59 8.771 -9.329 -6.331 1.00 74.13 C ATOM 867 SG CYS A 59 10.435 -8.668 -6.662 1.00 45.20 S ATOM 0 H CYS A 59 6.657 -10.021 -5.256 1.00 64.34 H new ATOM 0 HA CYS A 59 9.036 -11.336 -5.610 1.00 75.21 H new ATOM 0 HB2 CYS A 59 8.381 -9.776 -7.245 1.00 74.13 H new ATOM 0 HB3 CYS A 59 8.109 -8.503 -6.072 1.00 74.13 H new TER 872 CYS A 59