USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 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 44 THR OG1 : rot -22:sc= 1.48 USER MOD Set 1.2: A 48 TYR OH : rot 136:sc= 0.805 USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 2.48 (180deg=1.25) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0546 USER MOD Single : A 18 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.14) USER MOD Single : A 25 TYR OH : rot 180:sc= 0.565 USER MOD Single : A 28 ASN : amide:sc= -0.505 K(o=-0.51,f=-4.8!) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= -0.092 (180deg=-0.108) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.0095 X(o=-0.0095,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 51 SER OG : rot 180:sc= 0.194 USER MOD Single : A 52 TYR OH : rot -105:sc= 1.93 USER MOD Single : A 57 ASN : amide:sc= 0.792 K(o=0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -3.920 7.928 7.112 1.00 3.30 N ATOM 37 CA ARG A 3 -2.679 7.326 6.654 1.00 3.60 C ATOM 38 C ARG A 3 -3.028 6.073 5.852 1.00 2.97 C ATOM 39 O ARG A 3 -2.876 4.957 6.345 1.00 3.63 O ATOM 40 CB ARG A 3 -1.817 6.995 7.881 1.00 5.47 C ATOM 41 CG ARG A 3 -0.429 6.427 7.555 1.00 6.92 C ATOM 42 CD ARG A 3 -0.043 5.303 8.527 1.00 8.81 C ATOM 43 NE ARG A 3 -0.827 4.083 8.271 1.00 10.06 N ATOM 44 CZ ARG A 3 -1.835 3.585 9.007 1.00 11.21 C ATOM 45 NH1 ARG A 3 -2.272 4.191 10.109 1.00 11.33 N ATOM 46 NH2 ARG A 3 -2.426 2.460 8.620 1.00 12.61 N ATOM 0 HA ARG A 3 -2.113 8.002 6.013 1.00 3.60 H new ATOM 0 HB2 ARG A 3 -1.694 7.900 8.476 1.00 5.47 H new ATOM 0 HB3 ARG A 3 -2.352 6.276 8.501 1.00 5.47 H new ATOM 0 HG2 ARG A 3 -0.420 6.046 6.534 1.00 6.92 H new ATOM 0 HG3 ARG A 3 0.313 7.224 7.604 1.00 6.92 H new ATOM 0 HD2 ARG A 3 1.020 5.083 8.428 1.00 8.81 H new ATOM 0 HD3 ARG A 3 -0.206 5.634 9.553 1.00 8.81 H new ATOM 0 HE ARG A 3 -0.575 3.553 7.436 1.00 10.06 H new ATOM 0 HH11 ARG A 3 -1.839 5.061 10.418 1.00 11.33 H new ATOM 0 HH12 ARG A 3 -3.040 3.785 10.644 1.00 11.33 H new ATOM 0 HH21 ARG A 3 -2.113 1.985 7.773 1.00 12.61 H new ATOM 0 HH22 ARG A 3 -3.192 2.071 9.170 1.00 12.61 H new ATOM 60 N LEU A 4 -3.404 6.267 4.587 1.00 2.25 N ATOM 61 CA LEU A 4 -3.576 5.186 3.636 1.00 1.78 C ATOM 62 C LEU A 4 -2.392 5.193 2.683 1.00 1.76 C ATOM 63 O LEU A 4 -1.492 4.379 2.815 1.00 2.25 O ATOM 64 CB LEU A 4 -4.939 5.229 2.939 1.00 1.77 C ATOM 65 CG LEU A 4 -6.114 5.042 3.918 1.00 2.09 C ATOM 66 CD1 LEU A 4 -7.369 4.726 3.105 1.00 2.35 C ATOM 67 CD2 LEU A 4 -5.934 3.907 4.936 1.00 2.18 C ATOM 0 H LEU A 4 -3.598 7.190 4.198 1.00 2.25 H new ATOM 0 HA LEU A 4 -3.585 4.230 4.160 1.00 1.78 H new ATOM 0 HB2 LEU A 4 -5.049 6.183 2.424 1.00 1.77 H new ATOM 0 HB3 LEU A 4 -4.978 4.450 2.178 1.00 1.77 H new ATOM 0 HG LEU A 4 -6.180 5.970 4.486 1.00 2.09 H new ATOM 0 HD11 LEU A 4 -8.215 4.590 3.779 1.00 2.35 H new ATOM 0 HD12 LEU A 4 -7.578 5.550 2.423 1.00 2.35 H new ATOM 0 HD13 LEU A 4 -7.211 3.812 2.532 1.00 2.35 H new ATOM 0 HD21 LEU A 4 -6.811 3.854 5.580 1.00 2.18 H new ATOM 0 HD22 LEU A 4 -5.813 2.961 4.408 1.00 2.18 H new ATOM 0 HD23 LEU A 4 -5.049 4.099 5.543 1.00 2.18 H new ATOM 79 N CYS A 5 -2.340 6.165 1.773 1.00 1.55 N ATOM 80 CA CYS A 5 -1.243 6.295 0.810 1.00 1.54 C ATOM 81 C CYS A 5 0.143 6.300 1.475 1.00 1.49 C ATOM 82 O CYS A 5 1.152 5.932 0.870 1.00 1.46 O ATOM 83 CB CYS A 5 -1.412 7.598 0.025 1.00 1.69 C ATOM 84 SG CYS A 5 -0.031 7.888 -1.084 1.00 1.87 S ATOM 0 H CYS A 5 -3.056 6.885 1.681 1.00 1.55 H new ATOM 0 HA CYS A 5 -1.291 5.425 0.155 1.00 1.54 H new ATOM 0 HB2 CYS A 5 -2.338 7.560 -0.549 1.00 1.69 H new ATOM 0 HB3 CYS A 5 -1.502 8.433 0.720 1.00 1.69 H new ATOM 89 N ILE A 6 0.200 6.811 2.705 1.00 1.65 N ATOM 90 CA ILE A 6 1.431 7.153 3.378 1.00 1.68 C ATOM 91 C ILE A 6 2.094 5.920 3.995 1.00 1.91 C ATOM 92 O ILE A 6 1.699 5.466 5.066 1.00 2.49 O ATOM 93 CB ILE A 6 1.137 8.205 4.458 1.00 2.19 C ATOM 94 CG1 ILE A 6 0.178 9.316 4.009 1.00 2.49 C ATOM 95 CG2 ILE A 6 2.458 8.781 4.968 1.00 2.33 C ATOM 96 CD1 ILE A 6 0.669 10.122 2.811 1.00 2.21 C ATOM 0 H ILE A 6 -0.632 6.999 3.264 1.00 1.65 H new ATOM 0 HA ILE A 6 2.128 7.562 2.647 1.00 1.68 H new ATOM 0 HB ILE A 6 0.611 7.697 5.266 1.00 2.19 H new ATOM 0 HG12 ILE A 6 -0.786 8.870 3.762 1.00 2.49 H new ATOM 0 HG13 ILE A 6 0.010 9.995 4.845 1.00 2.49 H new ATOM 0 HG21 ILE A 6 2.257 9.529 5.735 1.00 2.33 H new ATOM 0 HG22 ILE A 6 3.065 7.981 5.392 1.00 2.33 H new ATOM 0 HG23 ILE A 6 2.996 9.245 4.141 1.00 2.33 H new ATOM 0 HD11 ILE A 6 -0.067 10.885 2.560 1.00 2.21 H new ATOM 0 HD12 ILE A 6 1.617 10.600 3.058 1.00 2.21 H new ATOM 0 HD13 ILE A 6 0.809 9.458 1.958 1.00 2.21 H new ATOM 108 N LYS A 7 3.164 5.437 3.364 1.00 1.83 N ATOM 109 CA LYS A 7 4.021 4.405 3.937 1.00 2.30 C ATOM 110 C LYS A 7 4.782 4.745 5.231 1.00 2.35 C ATOM 111 O LYS A 7 4.792 3.955 6.175 1.00 2.54 O ATOM 112 CB LYS A 7 4.873 3.702 2.870 1.00 2.73 C ATOM 113 CG LYS A 7 5.466 2.382 3.385 1.00 3.27 C ATOM 114 CD LYS A 7 6.479 1.911 2.334 1.00 4.50 C ATOM 115 CE LYS A 7 7.322 0.718 2.790 1.00 4.49 C ATOM 116 NZ LYS A 7 8.283 1.047 3.864 1.00 5.06 N ATOM 0 H LYS A 7 3.460 5.752 2.440 1.00 1.83 H new ATOM 0 HA LYS A 7 3.306 3.676 4.319 1.00 2.30 H new ATOM 0 HB2 LYS A 7 4.261 3.506 1.989 1.00 2.73 H new ATOM 0 HB3 LYS A 7 5.680 4.364 2.556 1.00 2.73 H new ATOM 0 HG2 LYS A 7 5.950 2.527 4.351 1.00 3.27 H new ATOM 0 HG3 LYS A 7 4.684 1.637 3.529 1.00 3.27 H new ATOM 0 HD2 LYS A 7 5.946 1.642 1.422 1.00 4.50 H new ATOM 0 HD3 LYS A 7 7.142 2.739 2.083 1.00 4.50 H new ATOM 0 HE2 LYS A 7 6.658 -0.073 3.138 1.00 4.49 H new ATOM 0 HE3 LYS A 7 7.868 0.322 1.934 1.00 4.49 H new ATOM 0 HZ1 LYS A 7 9.013 0.308 3.915 1.00 5.06 H new ATOM 0 HZ2 LYS A 7 8.731 1.963 3.660 1.00 5.06 H new ATOM 0 HZ3 LYS A 7 7.782 1.101 4.774 1.00 5.06 H new ATOM 130 N PRO A 8 5.494 5.868 5.261 1.00 3.27 N ATOM 131 CA PRO A 8 6.426 6.224 6.300 1.00 3.73 C ATOM 132 C PRO A 8 5.644 6.586 7.553 1.00 3.07 C ATOM 133 O PRO A 8 5.269 7.741 7.775 1.00 3.86 O ATOM 134 CB PRO A 8 7.251 7.378 5.736 1.00 5.46 C ATOM 135 CG PRO A 8 6.357 7.995 4.659 1.00 5.89 C ATOM 136 CD PRO A 8 5.445 6.847 4.224 1.00 4.58 C ATOM 0 HA PRO A 8 7.098 5.416 6.589 1.00 3.73 H new ATOM 0 HB2 PRO A 8 7.499 8.104 6.510 1.00 5.46 H new ATOM 0 HB3 PRO A 8 8.193 7.025 5.316 1.00 5.46 H new ATOM 0 HG2 PRO A 8 5.782 8.834 5.052 1.00 5.89 H new ATOM 0 HG3 PRO A 8 6.945 8.375 3.823 1.00 5.89 H new ATOM 0 HD2 PRO A 8 4.425 7.200 4.073 1.00 4.58 H new ATOM 0 HD3 PRO A 8 5.780 6.424 3.277 1.00 4.58 H new ATOM 144 N ARG A 9 5.386 5.568 8.366 1.00 2.59 N ATOM 145 CA ARG A 9 4.869 5.753 9.707 1.00 3.22 C ATOM 146 C ARG A 9 5.052 4.516 10.584 1.00 2.86 C ATOM 147 O ARG A 9 4.709 4.582 11.766 1.00 3.91 O ATOM 148 CB ARG A 9 3.354 6.003 9.562 1.00 4.26 C ATOM 149 CG ARG A 9 2.867 7.260 10.271 1.00 5.79 C ATOM 150 CD ARG A 9 2.782 7.096 11.791 1.00 6.85 C ATOM 151 NE ARG A 9 4.091 7.191 12.451 1.00 7.15 N ATOM 152 CZ ARG A 9 4.681 8.344 12.797 1.00 8.30 C ATOM 153 NH1 ARG A 9 4.214 9.497 12.313 1.00 9.21 N ATOM 154 NH2 ARG A 9 5.719 8.333 13.630 1.00 9.01 N ATOM 0 H ARG A 9 5.531 4.592 8.109 1.00 2.59 H new ATOM 0 HA ARG A 9 5.406 6.576 10.179 1.00 3.22 H new ATOM 0 HB2 ARG A 9 3.107 6.076 8.503 1.00 4.26 H new ATOM 0 HB3 ARG A 9 2.814 5.142 9.957 1.00 4.26 H new ATOM 0 HG2 ARG A 9 3.539 8.086 10.037 1.00 5.79 H new ATOM 0 HG3 ARG A 9 1.884 7.530 9.885 1.00 5.79 H new ATOM 0 HD2 ARG A 9 2.120 7.861 12.197 1.00 6.85 H new ATOM 0 HD3 ARG A 9 2.333 6.130 12.022 1.00 6.85 H new ATOM 0 HE ARG A 9 4.583 6.322 12.660 1.00 7.15 H new ATOM 0 HH11 ARG A 9 3.412 9.498 11.683 1.00 9.21 H new ATOM 0 HH12 ARG A 9 4.659 10.377 12.573 1.00 9.21 H new ATOM 0 HH21 ARG A 9 6.064 7.449 14.004 1.00 9.01 H new ATOM 0 HH22 ARG A 9 6.170 9.209 13.895 1.00 9.01 H new ATOM 168 N ASP A 10 5.640 3.438 10.054 1.00 2.16 N ATOM 169 CA ASP A 10 5.542 2.094 10.611 1.00 2.49 C ATOM 170 C ASP A 10 6.161 1.126 9.587 1.00 2.12 C ATOM 171 O ASP A 10 7.377 1.052 9.448 1.00 3.00 O ATOM 172 CB ASP A 10 4.044 1.797 10.892 1.00 3.51 C ATOM 173 CG ASP A 10 3.753 0.432 11.470 1.00 4.79 C ATOM 174 OD1 ASP A 10 4.628 -0.452 11.423 1.00 5.55 O ATOM 175 OD2 ASP A 10 2.649 0.333 12.042 1.00 5.74 O ATOM 0 H ASP A 10 6.208 3.482 9.208 1.00 2.16 H new ATOM 0 HA ASP A 10 6.080 1.984 11.552 1.00 2.49 H new ATOM 0 HB2 ASP A 10 3.664 2.553 11.579 1.00 3.51 H new ATOM 0 HB3 ASP A 10 3.488 1.905 9.960 1.00 3.51 H new ATOM 180 N TRP A 11 5.284 0.511 8.799 1.00 1.73 N ATOM 181 CA TRP A 11 5.435 -0.390 7.672 1.00 1.41 C ATOM 182 C TRP A 11 6.842 -0.419 7.074 1.00 1.51 C ATOM 183 O TRP A 11 7.195 0.428 6.248 1.00 2.30 O ATOM 184 CB TRP A 11 4.364 0.067 6.679 1.00 1.47 C ATOM 185 CG TRP A 11 3.798 -0.896 5.697 1.00 1.16 C ATOM 186 CD1 TRP A 11 4.430 -1.781 4.895 1.00 1.08 C ATOM 187 CD2 TRP A 11 2.389 -1.014 5.389 1.00 1.15 C ATOM 188 NE1 TRP A 11 3.497 -2.362 4.059 1.00 1.03 N ATOM 189 CE2 TRP A 11 2.236 -1.845 4.255 1.00 0.97 C ATOM 190 CE3 TRP A 11 1.226 -0.450 5.936 1.00 1.48 C ATOM 191 CZ2 TRP A 11 0.995 -2.003 3.625 1.00 1.02 C ATOM 192 CZ3 TRP A 11 -0.035 -0.902 5.507 1.00 1.52 C ATOM 193 CH2 TRP A 11 -0.155 -1.556 4.279 1.00 1.23 C ATOM 0 H TRP A 11 4.291 0.664 8.972 1.00 1.73 H new ATOM 0 HA TRP A 11 5.301 -1.428 7.975 1.00 1.41 H new ATOM 0 HB2 TRP A 11 3.532 0.463 7.260 1.00 1.47 H new ATOM 0 HB3 TRP A 11 4.782 0.899 6.112 1.00 1.47 H new ATOM 0 HD1 TRP A 11 5.488 -1.998 4.906 1.00 1.08 H new ATOM 0 HE1 TRP A 11 3.716 -3.088 3.377 1.00 1.03 H new ATOM 0 HE3 TRP A 11 1.299 0.327 6.682 1.00 1.48 H new ATOM 0 HZ2 TRP A 11 0.929 -2.463 2.650 1.00 1.02 H new ATOM 0 HZ3 TRP A 11 -0.907 -0.744 6.125 1.00 1.52 H new ATOM 0 HH2 TRP A 11 -1.128 -1.715 3.839 1.00 1.23 H new ATOM 204 N ILE A 12 7.633 -1.428 7.439 1.00 1.44 N ATOM 205 CA ILE A 12 9.059 -1.473 7.300 1.00 1.93 C ATOM 206 C ILE A 12 9.488 -2.351 6.106 1.00 2.35 C ATOM 207 O ILE A 12 10.653 -2.686 5.932 1.00 3.78 O ATOM 208 CB ILE A 12 9.546 -1.837 8.724 1.00 2.31 C ATOM 209 CG1 ILE A 12 10.679 -2.832 8.792 1.00 2.72 C ATOM 210 CG2 ILE A 12 8.487 -2.297 9.732 1.00 2.90 C ATOM 211 CD1 ILE A 12 12.073 -2.221 8.666 1.00 3.49 C ATOM 0 H ILE A 12 7.258 -2.277 7.862 1.00 1.44 H new ATOM 0 HA ILE A 12 9.544 -0.542 7.007 1.00 1.93 H new ATOM 0 HB ILE A 12 9.894 -0.848 9.020 1.00 2.31 H new ATOM 0 HG12 ILE A 12 10.617 -3.369 9.739 1.00 2.72 H new ATOM 0 HG13 ILE A 12 10.547 -3.568 7.999 1.00 2.72 H new ATOM 0 HG21 ILE A 12 8.965 -2.519 10.686 1.00 2.90 H new ATOM 0 HG22 ILE A 12 7.749 -1.507 9.871 1.00 2.90 H new ATOM 0 HG23 ILE A 12 7.992 -3.193 9.357 1.00 2.90 H new ATOM 0 HD11 ILE A 12 12.823 -3.010 8.726 1.00 3.49 H new ATOM 0 HD12 ILE A 12 12.161 -1.709 7.708 1.00 3.49 H new ATOM 0 HD13 ILE A 12 12.232 -1.507 9.474 1.00 3.49 H new ATOM 223 N ASP A 13 8.555 -2.576 5.175 1.00 1.57 N ATOM 224 CA ASP A 13 8.698 -3.401 3.981 1.00 1.94 C ATOM 225 C ASP A 13 9.700 -4.558 4.081 1.00 1.92 C ATOM 226 O ASP A 13 10.417 -4.860 3.125 1.00 2.40 O ATOM 227 CB ASP A 13 8.848 -2.535 2.732 1.00 2.76 C ATOM 228 CG ASP A 13 10.150 -1.772 2.662 1.00 3.97 C ATOM 229 OD1 ASP A 13 10.214 -0.716 3.319 1.00 4.50 O ATOM 230 OD2 ASP A 13 11.031 -2.130 1.848 1.00 5.04 O ATOM 0 H ASP A 13 7.626 -2.160 5.243 1.00 1.57 H new ATOM 0 HA ASP A 13 7.758 -3.945 3.886 1.00 1.94 H new ATOM 0 HB2 ASP A 13 8.764 -3.170 1.850 1.00 2.76 H new ATOM 0 HB3 ASP A 13 8.021 -1.826 2.694 1.00 2.76 H new ATOM 235 N GLU A 14 9.625 -5.298 5.188 1.00 1.79 N ATOM 236 CA GLU A 14 10.196 -6.638 5.302 1.00 2.08 C ATOM 237 C GLU A 14 9.284 -7.717 4.688 1.00 1.84 C ATOM 238 O GLU A 14 9.444 -8.904 4.968 1.00 2.89 O ATOM 239 CB GLU A 14 10.404 -6.937 6.781 1.00 2.53 C ATOM 240 CG GLU A 14 11.454 -6.024 7.430 1.00 3.16 C ATOM 241 CD GLU A 14 12.760 -6.742 7.662 1.00 3.81 C ATOM 242 OE1 GLU A 14 12.757 -7.654 8.514 1.00 4.54 O ATOM 243 OE2 GLU A 14 13.768 -6.381 7.016 1.00 4.41 O ATOM 0 H GLU A 14 9.161 -4.979 6.039 1.00 1.79 H new ATOM 0 HA GLU A 14 11.137 -6.661 4.752 1.00 2.08 H new ATOM 0 HB2 GLU A 14 9.456 -6.824 7.307 1.00 2.53 H new ATOM 0 HB3 GLU A 14 10.711 -7.976 6.897 1.00 2.53 H new ATOM 0 HG2 GLU A 14 11.625 -5.157 6.792 1.00 3.16 H new ATOM 0 HG3 GLU A 14 11.072 -5.650 8.380 1.00 3.16 H new ATOM 250 N CYS A 15 8.223 -7.311 4.006 1.00 1.32 N ATOM 251 CA CYS A 15 7.103 -8.148 3.590 1.00 1.43 C ATOM 252 C CYS A 15 7.187 -8.409 2.093 1.00 1.29 C ATOM 253 O CYS A 15 7.085 -7.480 1.286 1.00 1.28 O ATOM 254 CB CYS A 15 5.748 -7.518 3.957 1.00 2.04 C ATOM 255 SG CYS A 15 5.737 -5.836 4.634 1.00 4.03 S ATOM 0 H CYS A 15 8.113 -6.340 3.712 1.00 1.32 H new ATOM 0 HA CYS A 15 7.170 -9.095 4.126 1.00 1.43 H new ATOM 0 HB2 CYS A 15 5.127 -7.520 3.061 1.00 2.04 H new ATOM 0 HB3 CYS A 15 5.263 -8.171 4.682 1.00 2.04 H new ATOM 260 N ASP A 16 7.378 -9.682 1.736 1.00 1.49 N ATOM 261 CA ASP A 16 7.318 -10.170 0.366 1.00 1.62 C ATOM 262 C ASP A 16 5.868 -10.366 -0.063 1.00 1.56 C ATOM 263 O ASP A 16 4.935 -10.283 0.736 1.00 1.53 O ATOM 264 CB ASP A 16 8.059 -11.507 0.228 1.00 1.99 C ATOM 265 CG ASP A 16 9.542 -11.341 0.055 1.00 3.07 C ATOM 266 OD1 ASP A 16 10.216 -11.053 1.063 1.00 4.18 O ATOM 267 OD2 ASP A 16 9.995 -11.507 -1.098 1.00 3.47 O ATOM 0 H ASP A 16 7.584 -10.416 2.413 1.00 1.49 H new ATOM 0 HA ASP A 16 7.796 -9.426 -0.272 1.00 1.62 H new ATOM 0 HB2 ASP A 16 7.868 -12.115 1.112 1.00 1.99 H new ATOM 0 HB3 ASP A 16 7.658 -12.052 -0.627 1.00 1.99 H new ATOM 272 N SER A 17 5.696 -10.674 -1.346 1.00 1.76 N ATOM 273 CA SER A 17 4.406 -10.721 -1.999 1.00 2.07 C ATOM 274 C SER A 17 3.505 -11.798 -1.415 1.00 2.07 C ATOM 275 O SER A 17 3.836 -12.981 -1.487 1.00 1.87 O ATOM 276 CB SER A 17 4.597 -10.947 -3.495 1.00 2.36 C ATOM 277 OG SER A 17 5.759 -10.260 -3.929 1.00 3.51 O ATOM 0 H SER A 17 6.472 -10.902 -1.968 1.00 1.76 H new ATOM 0 HA SER A 17 3.913 -9.764 -1.830 1.00 2.07 H new ATOM 0 HB2 SER A 17 4.691 -12.013 -3.704 1.00 2.36 H new ATOM 0 HB3 SER A 17 3.724 -10.591 -4.042 1.00 2.36 H new ATOM 0 HG SER A 17 5.885 -10.405 -4.890 1.00 3.51 H new ATOM 283 N ASN A 18 2.376 -11.387 -0.854 1.00 2.85 N ATOM 284 CA ASN A 18 1.372 -12.253 -0.253 1.00 3.32 C ATOM 285 C ASN A 18 1.924 -12.969 0.985 1.00 2.62 C ATOM 286 O ASN A 18 1.256 -13.823 1.563 1.00 2.65 O ATOM 287 CB ASN A 18 0.808 -13.219 -1.302 1.00 3.96 C ATOM 288 CG ASN A 18 -0.465 -13.898 -0.820 1.00 5.00 C ATOM 289 OD1 ASN A 18 -1.497 -13.256 -0.645 1.00 6.36 O ATOM 290 ND2 ASN A 18 -0.422 -15.206 -0.619 1.00 4.85 N ATOM 0 H ASN A 18 2.125 -10.400 -0.803 1.00 2.85 H new ATOM 0 HA ASN A 18 0.541 -11.641 0.099 1.00 3.32 H new ATOM 0 HB2 ASN A 18 0.603 -12.675 -2.224 1.00 3.96 H new ATOM 0 HB3 ASN A 18 1.556 -13.976 -1.538 1.00 3.96 H new ATOM 0 HD21 ASN A 18 -1.258 -15.703 -0.312 1.00 4.85 H new ATOM 0 HD22 ASN A 18 0.447 -15.717 -0.771 1.00 4.85 H new ATOM 297 N GLU A 19 3.143 -12.612 1.402 1.00 2.19 N ATOM 298 CA GLU A 19 3.815 -13.174 2.551 1.00 1.66 C ATOM 299 C GLU A 19 3.312 -12.365 3.748 1.00 1.84 C ATOM 300 O GLU A 19 3.518 -11.151 3.802 1.00 2.82 O ATOM 301 CB GLU A 19 5.340 -13.062 2.326 1.00 1.59 C ATOM 302 CG GLU A 19 6.135 -14.289 2.799 1.00 1.93 C ATOM 303 CD GLU A 19 5.864 -15.526 1.970 1.00 3.28 C ATOM 304 OE1 GLU A 19 6.357 -15.608 0.826 1.00 4.75 O ATOM 305 OE2 GLU A 19 5.151 -16.416 2.470 1.00 3.70 O ATOM 0 H GLU A 19 3.697 -11.900 0.926 1.00 2.19 H new ATOM 0 HA GLU A 19 3.609 -14.231 2.720 1.00 1.66 H new ATOM 0 HB2 GLU A 19 5.529 -12.907 1.264 1.00 1.59 H new ATOM 0 HB3 GLU A 19 5.710 -12.179 2.848 1.00 1.59 H new ATOM 0 HG2 GLU A 19 7.200 -14.061 2.763 1.00 1.93 H new ATOM 0 HG3 GLU A 19 5.888 -14.495 3.840 1.00 1.93 H new ATOM 312 N GLY A 20 2.603 -13.010 4.668 1.00 1.69 N ATOM 313 CA GLY A 20 1.998 -12.374 5.821 1.00 2.33 C ATOM 314 C GLY A 20 0.783 -11.550 5.414 1.00 1.80 C ATOM 315 O GLY A 20 -0.358 -11.929 5.682 1.00 2.59 O ATOM 0 H GLY A 20 2.432 -14.015 4.627 1.00 1.69 H new ATOM 0 HA2 GLY A 20 1.702 -13.132 6.546 1.00 2.33 H new ATOM 0 HA3 GLY A 20 2.729 -11.732 6.312 1.00 2.33 H new ATOM 319 N GLY A 21 1.034 -10.398 4.802 1.00 1.62 N ATOM 320 CA GLY A 21 0.008 -9.458 4.405 1.00 1.24 C ATOM 321 C GLY A 21 -0.494 -9.733 2.990 1.00 1.24 C ATOM 322 O GLY A 21 -0.106 -10.717 2.359 1.00 1.63 O ATOM 0 H GLY A 21 1.978 -10.091 4.566 1.00 1.62 H new ATOM 0 HA2 GLY A 21 -0.826 -9.514 5.104 1.00 1.24 H new ATOM 0 HA3 GLY A 21 0.403 -8.444 4.460 1.00 1.24 H new ATOM 326 N GLU A 22 -1.335 -8.821 2.506 1.00 1.06 N ATOM 327 CA GLU A 22 -2.006 -8.825 1.209 1.00 1.11 C ATOM 328 C GLU A 22 -1.546 -7.597 0.412 1.00 0.83 C ATOM 329 O GLU A 22 -0.652 -6.876 0.861 1.00 0.74 O ATOM 330 CB GLU A 22 -3.527 -8.814 1.481 1.00 1.47 C ATOM 331 CG GLU A 22 -4.258 -9.992 0.823 1.00 2.21 C ATOM 332 CD GLU A 22 -4.441 -9.811 -0.661 1.00 2.74 C ATOM 333 OE1 GLU A 22 -4.628 -8.656 -1.086 1.00 3.01 O ATOM 334 OE2 GLU A 22 -4.414 -10.831 -1.375 1.00 4.00 O ATOM 0 H GLU A 22 -1.584 -7.997 3.053 1.00 1.06 H new ATOM 0 HA GLU A 22 -1.761 -9.706 0.616 1.00 1.11 H new ATOM 0 HB2 GLU A 22 -3.699 -8.841 2.557 1.00 1.47 H new ATOM 0 HB3 GLU A 22 -3.950 -7.879 1.114 1.00 1.47 H new ATOM 0 HG2 GLU A 22 -3.698 -10.909 1.006 1.00 2.21 H new ATOM 0 HG3 GLU A 22 -5.234 -10.116 1.292 1.00 2.21 H new ATOM 341 N ARG A 23 -2.153 -7.354 -0.752 1.00 0.98 N ATOM 342 CA ARG A 23 -1.778 -6.244 -1.617 1.00 1.03 C ATOM 343 C ARG A 23 -2.457 -4.952 -1.167 1.00 0.93 C ATOM 344 O ARG A 23 -3.597 -4.965 -0.703 1.00 1.22 O ATOM 345 CB ARG A 23 -2.066 -6.552 -3.103 1.00 1.42 C ATOM 346 CG ARG A 23 -0.757 -6.547 -3.902 1.00 1.64 C ATOM 347 CD ARG A 23 -0.862 -7.150 -5.309 1.00 2.35 C ATOM 348 NE ARG A 23 -1.659 -6.330 -6.233 1.00 3.12 N ATOM 349 CZ ARG A 23 -2.051 -6.742 -7.450 1.00 3.81 C ATOM 350 NH1 ARG A 23 -1.788 -7.974 -7.879 1.00 3.91 N ATOM 351 NH2 ARG A 23 -2.717 -5.930 -8.267 1.00 4.97 N ATOM 0 H ARG A 23 -2.917 -7.923 -1.117 1.00 0.98 H new ATOM 0 HA ARG A 23 -0.701 -6.104 -1.528 1.00 1.03 H new ATOM 0 HB2 ARG A 23 -2.554 -7.523 -3.194 1.00 1.42 H new ATOM 0 HB3 ARG A 23 -2.753 -5.810 -3.510 1.00 1.42 H new ATOM 0 HG2 ARG A 23 -0.403 -5.520 -3.987 1.00 1.64 H new ATOM 0 HG3 ARG A 23 -0.003 -7.098 -3.341 1.00 1.64 H new ATOM 0 HD2 ARG A 23 0.140 -7.277 -5.718 1.00 2.35 H new ATOM 0 HD3 ARG A 23 -1.306 -8.143 -5.239 1.00 2.35 H new ATOM 0 HE ARG A 23 -1.930 -5.394 -5.932 1.00 3.12 H new ATOM 0 HH11 ARG A 23 -1.280 -8.625 -7.280 1.00 3.91 H new ATOM 0 HH12 ARG A 23 -2.094 -8.267 -8.807 1.00 3.91 H new ATOM 0 HH21 ARG A 23 -2.937 -4.979 -7.972 1.00 4.97 H new ATOM 0 HH22 ARG A 23 -3.007 -6.259 -9.188 1.00 4.97 H new ATOM 365 N ALA A 24 -1.766 -3.827 -1.343 1.00 0.81 N ATOM 366 CA ALA A 24 -2.286 -2.479 -1.159 1.00 0.70 C ATOM 367 C ALA A 24 -1.601 -1.574 -2.185 1.00 0.78 C ATOM 368 O ALA A 24 -0.758 -2.051 -2.945 1.00 1.19 O ATOM 369 CB ALA A 24 -2.004 -2.017 0.274 1.00 0.65 C ATOM 0 H ALA A 24 -0.787 -3.834 -1.630 1.00 0.81 H new ATOM 0 HA ALA A 24 -3.365 -2.444 -1.310 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -2.392 -1.008 0.414 1.00 0.65 H new ATOM 0 HB2 ALA A 24 -2.490 -2.694 0.977 1.00 0.65 H new ATOM 0 HB3 ALA A 24 -0.929 -2.020 0.452 1.00 0.65 H new ATOM 375 N TYR A 25 -1.938 -0.282 -2.220 1.00 0.59 N ATOM 376 CA TYR A 25 -1.302 0.699 -3.093 1.00 0.55 C ATOM 377 C TYR A 25 -0.941 1.949 -2.285 1.00 0.45 C ATOM 378 O TYR A 25 -1.802 2.547 -1.642 1.00 0.53 O ATOM 379 CB TYR A 25 -2.189 0.987 -4.311 1.00 0.61 C ATOM 380 CG TYR A 25 -2.212 -0.133 -5.333 1.00 0.72 C ATOM 381 CD1 TYR A 25 -2.948 -1.308 -5.091 1.00 0.74 C ATOM 382 CD2 TYR A 25 -1.388 -0.056 -6.470 1.00 0.99 C ATOM 383 CE1 TYR A 25 -2.823 -2.410 -5.951 1.00 0.88 C ATOM 384 CE2 TYR A 25 -1.302 -1.143 -7.355 1.00 1.13 C ATOM 385 CZ TYR A 25 -2.048 -2.307 -7.111 1.00 1.06 C ATOM 386 OH TYR A 25 -2.043 -3.330 -8.005 1.00 1.36 O ATOM 0 H TYR A 25 -2.672 0.114 -1.633 1.00 0.59 H new ATOM 0 HA TYR A 25 -0.368 0.301 -3.491 1.00 0.55 H new ATOM 0 HB2 TYR A 25 -3.207 1.176 -3.970 1.00 0.61 H new ATOM 0 HB3 TYR A 25 -1.840 1.900 -4.794 1.00 0.61 H new ATOM 0 HD1 TYR A 25 -3.611 -1.362 -4.240 1.00 0.74 H new ATOM 0 HD2 TYR A 25 -0.820 0.842 -6.663 1.00 0.99 H new ATOM 0 HE1 TYR A 25 -3.325 -3.337 -5.717 1.00 0.88 H new ATOM 0 HE2 TYR A 25 -0.662 -1.084 -8.223 1.00 1.13 H new ATOM 0 HH TYR A 25 -1.457 -3.104 -8.757 1.00 1.36 H new ATOM 396 N PHE A 26 0.346 2.297 -2.303 1.00 0.61 N ATOM 397 CA PHE A 26 1.031 3.319 -1.512 1.00 0.89 C ATOM 398 C PHE A 26 1.859 4.137 -2.493 1.00 0.93 C ATOM 399 O PHE A 26 1.733 3.933 -3.697 1.00 0.90 O ATOM 400 CB PHE A 26 1.923 2.680 -0.441 1.00 1.36 C ATOM 401 CG PHE A 26 1.193 2.227 0.799 1.00 1.45 C ATOM 402 CD1 PHE A 26 0.305 1.139 0.774 1.00 1.60 C ATOM 403 CD2 PHE A 26 1.410 2.922 1.997 1.00 1.99 C ATOM 404 CE1 PHE A 26 -0.298 0.712 1.963 1.00 1.59 C ATOM 405 CE2 PHE A 26 0.821 2.489 3.190 1.00 2.11 C ATOM 406 CZ PHE A 26 -0.032 1.382 3.164 1.00 1.59 C ATOM 0 H PHE A 26 0.996 1.825 -2.932 1.00 0.61 H new ATOM 0 HA PHE A 26 0.316 3.948 -0.982 1.00 0.89 H new ATOM 0 HB2 PHE A 26 2.435 1.823 -0.878 1.00 1.36 H new ATOM 0 HB3 PHE A 26 2.691 3.397 -0.152 1.00 1.36 H new ATOM 0 HD1 PHE A 26 0.089 0.635 -0.156 1.00 1.60 H new ATOM 0 HD2 PHE A 26 2.038 3.801 1.999 1.00 1.99 H new ATOM 0 HE1 PHE A 26 -0.969 -0.134 1.954 1.00 1.59 H new ATOM 0 HE2 PHE A 26 1.023 3.003 4.118 1.00 2.11 H new ATOM 0 HZ PHE A 26 -0.491 1.040 4.080 1.00 1.59 H new ATOM 416 N ARG A 27 2.753 5.011 -2.036 1.00 1.50 N ATOM 417 CA ARG A 27 3.363 6.039 -2.860 1.00 1.39 C ATOM 418 C ARG A 27 4.654 6.408 -2.163 1.00 1.38 C ATOM 419 O ARG A 27 4.770 7.232 -1.250 1.00 1.73 O ATOM 420 CB ARG A 27 2.473 7.284 -2.974 1.00 1.53 C ATOM 421 CG ARG A 27 2.946 8.314 -4.012 1.00 2.16 C ATOM 422 CD ARG A 27 3.855 9.452 -3.506 1.00 2.59 C ATOM 423 NE ARG A 27 3.142 10.395 -2.622 1.00 2.46 N ATOM 424 CZ ARG A 27 2.401 11.443 -3.025 1.00 2.97 C ATOM 425 NH1 ARG A 27 2.420 11.844 -4.294 1.00 3.41 N ATOM 426 NH2 ARG A 27 1.609 12.084 -2.169 1.00 4.15 N ATOM 0 H ARG A 27 3.075 5.021 -1.068 1.00 1.50 H new ATOM 0 HA ARG A 27 3.519 5.670 -3.874 1.00 1.39 H new ATOM 0 HB2 ARG A 27 1.461 6.969 -3.229 1.00 1.53 H new ATOM 0 HB3 ARG A 27 2.421 7.768 -1.999 1.00 1.53 H new ATOM 0 HG2 ARG A 27 3.478 7.781 -4.800 1.00 2.16 H new ATOM 0 HG3 ARG A 27 2.064 8.763 -4.470 1.00 2.16 H new ATOM 0 HD2 ARG A 27 4.702 9.025 -2.969 1.00 2.59 H new ATOM 0 HD3 ARG A 27 4.261 9.995 -4.359 1.00 2.59 H new ATOM 0 HE ARG A 27 3.218 10.238 -1.617 1.00 2.46 H new ATOM 0 HH11 ARG A 27 3.001 11.355 -4.975 1.00 3.41 H new ATOM 0 HH12 ARG A 27 1.853 12.640 -4.586 1.00 3.41 H new ATOM 0 HH21 ARG A 27 1.559 11.782 -1.196 1.00 4.15 H new ATOM 0 HH22 ARG A 27 1.052 12.877 -2.486 1.00 4.15 H new ATOM 440 N ASN A 28 5.648 5.695 -2.659 1.00 1.99 N ATOM 441 CA ASN A 28 7.054 5.939 -2.453 1.00 2.32 C ATOM 442 C ASN A 28 7.381 7.339 -2.948 1.00 1.93 C ATOM 443 O ASN A 28 6.729 7.864 -3.853 1.00 1.91 O ATOM 444 CB ASN A 28 7.860 4.879 -3.209 1.00 3.08 C ATOM 445 CG ASN A 28 7.475 4.844 -4.679 1.00 3.19 C ATOM 446 OD1 ASN A 28 7.858 5.719 -5.447 1.00 3.24 O ATOM 447 ND2 ASN A 28 6.674 3.866 -5.080 1.00 3.92 N ATOM 0 H ASN A 28 5.480 4.882 -3.252 1.00 1.99 H new ATOM 0 HA ASN A 28 7.311 5.874 -1.396 1.00 2.32 H new ATOM 0 HB2 ASN A 28 8.925 5.091 -3.114 1.00 3.08 H new ATOM 0 HB3 ASN A 28 7.689 3.900 -2.762 1.00 3.08 H new ATOM 0 HD21 ASN A 28 6.361 3.829 -6.050 1.00 3.92 H new ATOM 0 HD22 ASN A 28 6.371 3.151 -4.418 1.00 3.92 H new ATOM 454 N GLY A 29 8.394 7.967 -2.361 1.00 2.17 N ATOM 455 CA GLY A 29 8.685 9.376 -2.583 1.00 2.21 C ATOM 456 C GLY A 29 9.313 9.671 -3.942 1.00 2.03 C ATOM 457 O GLY A 29 9.947 10.716 -4.101 1.00 2.44 O ATOM 0 H GLY A 29 9.038 7.510 -1.716 1.00 2.17 H new ATOM 0 HA2 GLY A 29 7.761 9.947 -2.489 1.00 2.21 H new ATOM 0 HA3 GLY A 29 9.357 9.726 -1.799 1.00 2.21 H new ATOM 461 N LYS A 30 9.138 8.801 -4.934 1.00 1.90 N ATOM 462 CA LYS A 30 9.697 8.995 -6.256 1.00 2.15 C ATOM 463 C LYS A 30 8.722 9.903 -7.002 1.00 1.70 C ATOM 464 O LYS A 30 9.074 11.010 -7.410 1.00 2.09 O ATOM 465 CB LYS A 30 9.870 7.632 -6.942 1.00 2.74 C ATOM 466 CG LYS A 30 10.614 6.599 -6.072 1.00 3.79 C ATOM 467 CD LYS A 30 12.134 6.778 -6.055 1.00 4.33 C ATOM 468 CE LYS A 30 12.823 5.872 -7.081 1.00 4.92 C ATOM 469 NZ LYS A 30 12.362 6.112 -8.460 1.00 5.22 N ATOM 0 H LYS A 30 8.601 7.940 -4.836 1.00 1.90 H new ATOM 0 HA LYS A 30 10.684 9.457 -6.232 1.00 2.15 H new ATOM 0 HB2 LYS A 30 8.888 7.237 -7.202 1.00 2.74 H new ATOM 0 HB3 LYS A 30 10.415 7.770 -7.876 1.00 2.74 H new ATOM 0 HG2 LYS A 30 10.240 6.663 -5.050 1.00 3.79 H new ATOM 0 HG3 LYS A 30 10.380 5.598 -6.435 1.00 3.79 H new ATOM 0 HD2 LYS A 30 12.380 7.819 -6.265 1.00 4.33 H new ATOM 0 HD3 LYS A 30 12.516 6.555 -5.059 1.00 4.33 H new ATOM 0 HE2 LYS A 30 13.900 6.029 -7.031 1.00 4.92 H new ATOM 0 HE3 LYS A 30 12.640 4.830 -6.819 1.00 4.92 H new ATOM 0 HZ1 LYS A 30 12.921 5.533 -9.119 1.00 5.22 H new ATOM 0 HZ2 LYS A 30 11.357 5.855 -8.540 1.00 5.22 H new ATOM 0 HZ3 LYS A 30 12.482 7.118 -8.696 1.00 5.22 H new ATOM 483 N GLY A 31 7.476 9.449 -7.119 1.00 1.40 N ATOM 484 CA GLY A 31 6.388 10.172 -7.758 1.00 1.54 C ATOM 485 C GLY A 31 5.518 9.214 -8.558 1.00 1.25 C ATOM 486 O GLY A 31 5.183 9.471 -9.712 1.00 1.69 O ATOM 0 H GLY A 31 7.191 8.538 -6.759 1.00 1.40 H new ATOM 0 HA2 GLY A 31 5.786 10.678 -7.004 1.00 1.54 H new ATOM 0 HA3 GLY A 31 6.791 10.943 -8.414 1.00 1.54 H new ATOM 490 N GLY A 32 5.144 8.094 -7.947 1.00 1.07 N ATOM 491 CA GLY A 32 4.264 7.117 -8.557 1.00 1.01 C ATOM 492 C GLY A 32 3.901 6.105 -7.483 1.00 1.09 C ATOM 493 O GLY A 32 4.709 5.865 -6.587 1.00 1.80 O ATOM 0 H GLY A 32 5.449 7.842 -7.007 1.00 1.07 H new ATOM 0 HA2 GLY A 32 3.369 7.598 -8.950 1.00 1.01 H new ATOM 0 HA3 GLY A 32 4.757 6.627 -9.397 1.00 1.01 H new ATOM 497 N CYS A 33 2.690 5.552 -7.536 1.00 0.70 N ATOM 498 CA CYS A 33 2.297 4.504 -6.602 1.00 0.81 C ATOM 499 C CYS A 33 2.849 3.204 -7.156 1.00 1.39 C ATOM 500 O CYS A 33 2.726 2.975 -8.364 1.00 1.84 O ATOM 501 CB CYS A 33 0.769 4.372 -6.475 1.00 0.69 C ATOM 502 SG CYS A 33 -0.145 5.760 -5.753 1.00 0.72 S ATOM 0 H CYS A 33 1.971 5.811 -8.211 1.00 0.70 H new ATOM 0 HA CYS A 33 2.683 4.744 -5.611 1.00 0.81 H new ATOM 0 HB2 CYS A 33 0.365 4.188 -7.471 1.00 0.69 H new ATOM 0 HB3 CYS A 33 0.559 3.486 -5.877 1.00 0.69 H new ATOM 507 N ASP A 34 3.458 2.359 -6.328 1.00 1.74 N ATOM 508 CA ASP A 34 3.984 1.077 -6.796 1.00 2.42 C ATOM 509 C ASP A 34 3.573 0.010 -5.802 1.00 1.91 C ATOM 510 O ASP A 34 4.328 -0.311 -4.885 1.00 2.70 O ATOM 511 CB ASP A 34 5.495 1.095 -7.048 1.00 3.65 C ATOM 512 CG ASP A 34 5.947 -0.225 -7.657 1.00 4.53 C ATOM 513 OD1 ASP A 34 5.147 -0.848 -8.389 1.00 5.48 O ATOM 514 OD2 ASP A 34 7.130 -0.578 -7.473 1.00 4.84 O ATOM 0 H ASP A 34 3.600 2.537 -5.334 1.00 1.74 H new ATOM 0 HA ASP A 34 3.556 0.855 -7.774 1.00 2.42 H new ATOM 0 HB2 ASP A 34 5.749 1.917 -7.717 1.00 3.65 H new ATOM 0 HB3 ASP A 34 6.024 1.271 -6.112 1.00 3.65 H new ATOM 519 N SER A 35 2.318 -0.410 -5.975 1.00 2.25 N ATOM 520 CA SER A 35 1.565 -1.305 -5.117 1.00 1.95 C ATOM 521 C SER A 35 1.954 -1.169 -3.646 1.00 2.15 C ATOM 522 O SER A 35 2.102 -0.043 -3.159 1.00 3.40 O ATOM 523 CB SER A 35 1.518 -2.721 -5.712 1.00 1.60 C ATOM 524 OG SER A 35 2.801 -3.284 -5.929 1.00 2.03 O ATOM 0 H SER A 35 1.768 -0.107 -6.779 1.00 2.25 H new ATOM 0 HA SER A 35 0.518 -1.002 -5.095 1.00 1.95 H new ATOM 0 HB2 SER A 35 0.953 -3.370 -5.042 1.00 1.60 H new ATOM 0 HB3 SER A 35 0.978 -2.692 -6.658 1.00 1.60 H new ATOM 0 HG SER A 35 2.704 -4.183 -6.306 1.00 2.03 H new ATOM 530 N PHE A 36 2.069 -2.314 -2.981 1.00 1.59 N ATOM 531 CA PHE A 36 2.398 -2.590 -1.608 1.00 1.79 C ATOM 532 C PHE A 36 1.976 -3.982 -1.203 1.00 1.28 C ATOM 533 O PHE A 36 1.024 -4.523 -1.758 1.00 1.26 O ATOM 534 CB PHE A 36 1.996 -1.542 -0.570 1.00 2.56 C ATOM 535 CG PHE A 36 3.219 -1.042 0.145 1.00 1.13 C ATOM 536 CD1 PHE A 36 4.196 -0.308 -0.552 1.00 1.75 C ATOM 537 CD2 PHE A 36 3.609 -1.874 1.201 1.00 1.87 C ATOM 538 CE1 PHE A 36 5.550 -0.483 -0.228 1.00 2.64 C ATOM 539 CE2 PHE A 36 4.958 -2.164 1.421 1.00 3.50 C ATOM 540 CZ PHE A 36 5.921 -1.454 0.718 1.00 3.73 C ATOM 0 H PHE A 36 1.907 -3.190 -3.478 1.00 1.59 H new ATOM 0 HA PHE A 36 3.486 -2.527 -1.598 1.00 1.79 H new ATOM 0 HB2 PHE A 36 1.483 -0.712 -1.057 1.00 2.56 H new ATOM 0 HB3 PHE A 36 1.296 -1.974 0.145 1.00 2.56 H new ATOM 0 HD1 PHE A 36 3.907 0.384 -1.329 1.00 1.75 H new ATOM 0 HD2 PHE A 36 2.859 -2.296 1.853 1.00 1.87 H new ATOM 0 HE1 PHE A 36 6.304 0.126 -0.704 1.00 2.64 H new ATOM 0 HE2 PHE A 36 5.247 -2.929 2.127 1.00 3.50 H new ATOM 0 HZ PHE A 36 6.967 -1.650 0.900 1.00 3.73 H new ATOM 550 N TRP A 37 2.724 -4.511 -0.242 1.00 1.28 N ATOM 551 CA TRP A 37 2.586 -5.792 0.400 1.00 0.96 C ATOM 552 C TRP A 37 2.649 -5.497 1.895 1.00 0.80 C ATOM 553 O TRP A 37 3.598 -4.843 2.338 1.00 1.01 O ATOM 554 CB TRP A 37 3.767 -6.635 -0.071 1.00 1.52 C ATOM 555 CG TRP A 37 3.758 -6.861 -1.548 1.00 2.07 C ATOM 556 CD1 TRP A 37 4.635 -6.369 -2.449 1.00 2.86 C ATOM 557 CD2 TRP A 37 2.802 -7.643 -2.310 1.00 2.10 C ATOM 558 NE1 TRP A 37 4.284 -6.796 -3.713 1.00 3.42 N ATOM 559 CE2 TRP A 37 3.186 -7.627 -3.681 1.00 2.94 C ATOM 560 CE3 TRP A 37 1.702 -8.447 -1.958 1.00 1.55 C ATOM 561 CZ2 TRP A 37 2.508 -8.369 -4.659 1.00 3.14 C ATOM 562 CZ3 TRP A 37 1.090 -9.279 -2.906 1.00 1.77 C ATOM 563 CH2 TRP A 37 1.477 -9.233 -4.256 1.00 2.59 C ATOM 0 H TRP A 37 3.518 -3.994 0.137 1.00 1.28 H new ATOM 0 HA TRP A 37 1.665 -6.328 0.172 1.00 0.96 H new ATOM 0 HB2 TRP A 37 4.697 -6.141 0.212 1.00 1.52 H new ATOM 0 HB3 TRP A 37 3.749 -7.597 0.440 1.00 1.52 H new ATOM 0 HD1 TRP A 37 5.481 -5.739 -2.216 1.00 2.86 H new ATOM 0 HE1 TRP A 37 4.777 -6.529 -4.566 1.00 3.42 H new ATOM 0 HE3 TRP A 37 1.325 -8.423 -0.946 1.00 1.55 H new ATOM 0 HZ2 TRP A 37 2.774 -8.278 -5.702 1.00 3.14 H new ATOM 0 HZ3 TRP A 37 0.313 -9.962 -2.596 1.00 1.77 H new ATOM 0 HH2 TRP A 37 0.982 -9.861 -4.982 1.00 2.59 H new ATOM 574 N ILE A 38 1.609 -5.831 2.653 1.00 0.66 N ATOM 575 CA ILE A 38 1.583 -5.485 4.071 1.00 0.67 C ATOM 576 C ILE A 38 2.444 -6.483 4.844 1.00 0.88 C ATOM 577 O ILE A 38 2.673 -7.594 4.368 1.00 2.20 O ATOM 578 CB ILE A 38 0.141 -5.427 4.623 1.00 0.76 C ATOM 579 CG1 ILE A 38 -0.813 -4.793 3.606 1.00 0.73 C ATOM 580 CG2 ILE A 38 0.106 -4.683 5.965 1.00 0.97 C ATOM 581 CD1 ILE A 38 -2.179 -4.428 4.148 1.00 0.89 C ATOM 0 H ILE A 38 0.786 -6.332 2.317 1.00 0.66 H new ATOM 0 HA ILE A 38 1.996 -4.484 4.198 1.00 0.67 H new ATOM 0 HB ILE A 38 -0.200 -6.448 4.797 1.00 0.76 H new ATOM 0 HG12 ILE A 38 -0.346 -3.893 3.205 1.00 0.73 H new ATOM 0 HG13 ILE A 38 -0.942 -5.484 2.773 1.00 0.73 H new ATOM 0 HG21 ILE A 38 -0.918 -4.653 6.338 1.00 0.97 H new ATOM 0 HG22 ILE A 38 0.739 -5.202 6.685 1.00 0.97 H new ATOM 0 HG23 ILE A 38 0.472 -3.666 5.827 1.00 0.97 H new ATOM 0 HD11 ILE A 38 -2.780 -3.987 3.353 1.00 0.89 H new ATOM 0 HD12 ILE A 38 -2.674 -5.325 4.522 1.00 0.89 H new ATOM 0 HD13 ILE A 38 -2.068 -3.710 4.960 1.00 0.89 H new ATOM 593 N CYS A 39 2.920 -6.106 6.031 1.00 1.23 N ATOM 594 CA CYS A 39 3.661 -7.010 6.900 1.00 1.38 C ATOM 595 C CYS A 39 2.694 -7.582 7.931 1.00 1.28 C ATOM 596 O CYS A 39 1.717 -6.922 8.282 1.00 1.28 O ATOM 597 CB CYS A 39 4.835 -6.277 7.562 1.00 1.73 C ATOM 598 SG CYS A 39 6.362 -6.168 6.601 1.00 2.40 S ATOM 0 H CYS A 39 2.801 -5.168 6.413 1.00 1.23 H new ATOM 0 HA CYS A 39 4.089 -7.829 6.321 1.00 1.38 H new ATOM 0 HB2 CYS A 39 4.512 -5.265 7.805 1.00 1.73 H new ATOM 0 HB3 CYS A 39 5.060 -6.775 8.505 1.00 1.73 H new ATOM 603 N PRO A 40 2.930 -8.811 8.412 1.00 1.36 N ATOM 604 CA PRO A 40 1.960 -9.546 9.212 1.00 1.29 C ATOM 605 C PRO A 40 1.643 -8.835 10.528 1.00 1.28 C ATOM 606 O PRO A 40 0.536 -8.948 11.048 1.00 1.35 O ATOM 607 CB PRO A 40 2.564 -10.936 9.436 1.00 1.60 C ATOM 608 CG PRO A 40 4.063 -10.736 9.210 1.00 1.94 C ATOM 609 CD PRO A 40 4.136 -9.593 8.198 1.00 1.66 C ATOM 0 HA PRO A 40 1.001 -9.616 8.698 1.00 1.29 H new ATOM 0 HB2 PRO A 40 2.358 -11.302 10.442 1.00 1.60 H new ATOM 0 HB3 PRO A 40 2.151 -11.666 8.741 1.00 1.60 H new ATOM 0 HG2 PRO A 40 4.576 -10.481 10.137 1.00 1.94 H new ATOM 0 HG3 PRO A 40 4.533 -11.641 8.824 1.00 1.94 H new ATOM 0 HD2 PRO A 40 5.029 -8.988 8.353 1.00 1.66 H new ATOM 0 HD3 PRO A 40 4.182 -9.974 7.178 1.00 1.66 H new ATOM 617 N GLU A 41 2.610 -8.104 11.080 1.00 1.49 N ATOM 618 CA GLU A 41 2.435 -7.315 12.275 1.00 1.77 C ATOM 619 C GLU A 41 1.222 -6.381 12.129 1.00 1.69 C ATOM 620 O GLU A 41 0.237 -6.499 12.859 1.00 2.05 O ATOM 621 CB GLU A 41 3.749 -6.548 12.464 1.00 2.17 C ATOM 622 CG GLU A 41 3.771 -5.690 13.721 1.00 2.92 C ATOM 623 CD GLU A 41 4.138 -6.490 14.945 1.00 3.09 C ATOM 624 OE1 GLU A 41 3.256 -7.138 15.540 1.00 4.03 O ATOM 625 OE2 GLU A 41 5.336 -6.500 15.292 1.00 3.25 O ATOM 0 H GLU A 41 3.552 -8.050 10.693 1.00 1.49 H new ATOM 0 HA GLU A 41 2.227 -7.929 13.151 1.00 1.77 H new ATOM 0 HB2 GLU A 41 4.574 -7.259 12.504 1.00 2.17 H new ATOM 0 HB3 GLU A 41 3.918 -5.912 11.595 1.00 2.17 H new ATOM 0 HG2 GLU A 41 4.485 -4.877 13.592 1.00 2.92 H new ATOM 0 HG3 GLU A 41 2.791 -5.234 13.866 1.00 2.92 H new ATOM 632 N ASP A 42 1.309 -5.428 11.201 1.00 1.50 N ATOM 633 CA ASP A 42 0.404 -4.294 11.099 1.00 1.54 C ATOM 634 C ASP A 42 -0.468 -4.460 9.866 1.00 1.31 C ATOM 635 O ASP A 42 -0.133 -3.922 8.810 1.00 1.86 O ATOM 636 CB ASP A 42 1.209 -2.988 11.009 1.00 1.92 C ATOM 637 CG ASP A 42 1.686 -2.533 12.368 1.00 2.43 C ATOM 638 OD1 ASP A 42 0.864 -1.951 13.113 1.00 3.59 O ATOM 639 OD2 ASP A 42 2.852 -2.806 12.711 1.00 2.66 O ATOM 0 H ASP A 42 2.032 -5.428 10.482 1.00 1.50 H new ATOM 0 HA ASP A 42 -0.230 -4.251 11.985 1.00 1.54 H new ATOM 0 HB2 ASP A 42 2.066 -3.133 10.352 1.00 1.92 H new ATOM 0 HB3 ASP A 42 0.592 -2.210 10.560 1.00 1.92 H new ATOM 644 N HIS A 43 -1.593 -5.166 9.994 1.00 1.37 N ATOM 645 CA HIS A 43 -2.544 -5.301 8.903 1.00 1.68 C ATOM 646 C HIS A 43 -3.213 -3.957 8.625 1.00 2.19 C ATOM 647 O HIS A 43 -3.373 -3.576 7.468 1.00 3.79 O ATOM 648 CB HIS A 43 -3.599 -6.356 9.241 1.00 2.07 C ATOM 649 CG HIS A 43 -3.138 -7.786 9.114 1.00 1.56 C ATOM 650 ND1 HIS A 43 -3.970 -8.876 8.995 1.00 2.04 N ATOM 651 CD2 HIS A 43 -1.846 -8.242 9.058 1.00 1.25 C ATOM 652 CE1 HIS A 43 -3.196 -9.967 8.884 1.00 1.80 C ATOM 653 NE2 HIS A 43 -1.894 -9.634 8.934 1.00 1.66 N ATOM 0 H HIS A 43 -1.863 -5.653 10.849 1.00 1.37 H new ATOM 0 HA HIS A 43 -2.008 -5.622 8.010 1.00 1.68 H new ATOM 0 HB2 HIS A 43 -3.942 -6.190 10.262 1.00 2.07 H new ATOM 0 HB3 HIS A 43 -4.460 -6.209 8.588 1.00 2.07 H new ATOM 0 HD2 HIS A 43 -0.953 -7.636 9.102 1.00 1.25 H new ATOM 0 HE1 HIS A 43 -3.568 -10.975 8.770 1.00 1.80 H new ATOM 0 HE2 HIS A 43 -1.099 -10.271 8.890 1.00 1.66 H new ATOM 661 N THR A 44 -3.659 -3.266 9.681 1.00 1.49 N ATOM 662 CA THR A 44 -4.432 -2.032 9.604 1.00 1.94 C ATOM 663 C THR A 44 -5.511 -2.192 8.526 1.00 2.18 C ATOM 664 O THR A 44 -5.605 -1.403 7.583 1.00 2.55 O ATOM 665 CB THR A 44 -3.499 -0.794 9.521 1.00 1.87 C ATOM 666 OG1 THR A 44 -4.137 0.376 9.028 1.00 2.49 O ATOM 667 CG2 THR A 44 -2.181 -1.023 8.769 1.00 1.14 C ATOM 0 H THR A 44 -3.483 -3.564 10.640 1.00 1.49 H new ATOM 0 HA THR A 44 -4.988 -1.833 10.520 1.00 1.94 H new ATOM 0 HB THR A 44 -3.244 -0.629 10.568 1.00 1.87 H new ATOM 0 HG1 THR A 44 -4.930 0.123 8.511 1.00 2.49 H new ATOM 0 HG21 THR A 44 -1.599 -0.101 8.765 1.00 1.14 H new ATOM 0 HG22 THR A 44 -1.612 -1.810 9.264 1.00 1.14 H new ATOM 0 HG23 THR A 44 -2.395 -1.321 7.743 1.00 1.14 H new ATOM 675 N GLY A 45 -6.288 -3.270 8.660 1.00 2.17 N ATOM 676 CA GLY A 45 -7.403 -3.610 7.794 1.00 2.48 C ATOM 677 C GLY A 45 -7.012 -3.992 6.370 1.00 2.64 C ATOM 678 O GLY A 45 -7.851 -4.510 5.633 1.00 3.38 O ATOM 0 H GLY A 45 -6.146 -3.951 9.406 1.00 2.17 H new ATOM 0 HA2 GLY A 45 -7.952 -4.439 8.240 1.00 2.48 H new ATOM 0 HA3 GLY A 45 -8.086 -2.761 7.753 1.00 2.48 H new ATOM 682 N ALA A 46 -5.758 -3.780 5.965 1.00 2.23 N ATOM 683 CA ALA A 46 -5.411 -3.611 4.564 1.00 2.32 C ATOM 684 C ALA A 46 -6.426 -2.646 3.952 1.00 1.63 C ATOM 685 O ALA A 46 -7.064 -2.926 2.936 1.00 2.04 O ATOM 686 CB ALA A 46 -5.272 -4.916 3.792 1.00 3.14 C ATOM 0 H ALA A 46 -4.962 -3.722 6.600 1.00 2.23 H new ATOM 0 HA ALA A 46 -4.409 -3.189 4.494 1.00 2.32 H new ATOM 0 HB1 ALA A 46 -5.012 -4.700 2.756 1.00 3.14 H new ATOM 0 HB2 ALA A 46 -4.488 -5.524 4.244 1.00 3.14 H new ATOM 0 HB3 ALA A 46 -6.216 -5.460 3.823 1.00 3.14 H new ATOM 692 N ASP A 47 -6.633 -1.528 4.643 1.00 1.22 N ATOM 693 CA ASP A 47 -7.732 -0.607 4.429 1.00 1.29 C ATOM 694 C ASP A 47 -7.342 0.413 3.365 1.00 1.48 C ATOM 695 O ASP A 47 -7.619 1.599 3.498 1.00 2.81 O ATOM 696 CB ASP A 47 -8.036 0.053 5.779 1.00 1.93 C ATOM 697 CG ASP A 47 -9.256 0.943 5.747 1.00 2.65 C ATOM 698 OD1 ASP A 47 -10.134 0.692 4.893 1.00 3.04 O ATOM 699 OD2 ASP A 47 -9.339 1.830 6.623 1.00 3.88 O ATOM 0 H ASP A 47 -6.012 -1.232 5.396 1.00 1.22 H new ATOM 0 HA ASP A 47 -8.626 -1.116 4.067 1.00 1.29 H new ATOM 0 HB2 ASP A 47 -8.180 -0.723 6.531 1.00 1.93 H new ATOM 0 HB3 ASP A 47 -7.173 0.642 6.090 1.00 1.93 H new ATOM 704 N TYR A 48 -6.645 -0.041 2.328 1.00 0.98 N ATOM 705 CA TYR A 48 -5.965 0.824 1.384 1.00 0.88 C ATOM 706 C TYR A 48 -6.695 0.796 0.054 1.00 0.81 C ATOM 707 O TYR A 48 -7.583 -0.032 -0.174 1.00 0.98 O ATOM 708 CB TYR A 48 -4.510 0.360 1.244 1.00 0.96 C ATOM 709 CG TYR A 48 -3.775 0.405 2.560 1.00 2.10 C ATOM 710 CD1 TYR A 48 -3.310 1.634 3.052 1.00 3.65 C ATOM 711 CD2 TYR A 48 -3.772 -0.723 3.395 1.00 2.54 C ATOM 712 CE1 TYR A 48 -2.961 1.750 4.406 1.00 5.04 C ATOM 713 CE2 TYR A 48 -3.535 -0.571 4.773 1.00 4.00 C ATOM 714 CZ TYR A 48 -3.187 0.686 5.277 1.00 5.07 C ATOM 715 OH TYR A 48 -2.950 0.864 6.598 1.00 6.58 O ATOM 0 H TYR A 48 -6.538 -1.034 2.121 1.00 0.98 H new ATOM 0 HA TYR A 48 -5.963 1.854 1.740 1.00 0.88 H new ATOM 0 HB2 TYR A 48 -4.490 -0.657 0.852 1.00 0.96 H new ATOM 0 HB3 TYR A 48 -3.996 0.992 0.520 1.00 0.96 H new ATOM 0 HD1 TYR A 48 -3.221 2.485 2.393 1.00 3.65 H new ATOM 0 HD2 TYR A 48 -3.951 -1.704 2.981 1.00 2.54 H new ATOM 0 HE1 TYR A 48 -2.517 2.664 4.773 1.00 5.04 H new ATOM 0 HE2 TYR A 48 -3.621 -1.419 5.437 1.00 4.00 H new ATOM 0 HH TYR A 48 -3.688 0.481 7.117 1.00 6.58 H new ATOM 725 N TYR A 49 -6.297 1.695 -0.834 1.00 0.84 N ATOM 726 CA TYR A 49 -6.709 1.670 -2.220 1.00 0.83 C ATOM 727 C TYR A 49 -6.312 0.311 -2.782 1.00 0.82 C ATOM 728 O TYR A 49 -5.120 0.034 -2.892 1.00 0.93 O ATOM 729 CB TYR A 49 -5.976 2.795 -2.957 1.00 0.79 C ATOM 730 CG TYR A 49 -6.041 4.138 -2.257 1.00 0.68 C ATOM 731 CD1 TYR A 49 -7.278 4.784 -2.080 1.00 0.95 C ATOM 732 CD2 TYR A 49 -4.888 4.665 -1.646 1.00 0.94 C ATOM 733 CE1 TYR A 49 -7.332 6.030 -1.438 1.00 1.13 C ATOM 734 CE2 TYR A 49 -4.965 5.864 -0.921 1.00 1.28 C ATOM 735 CZ TYR A 49 -6.178 6.563 -0.849 1.00 1.26 C ATOM 736 OH TYR A 49 -6.229 7.755 -0.196 1.00 1.69 O ATOM 0 H TYR A 49 -5.672 2.468 -0.605 1.00 0.84 H new ATOM 0 HA TYR A 49 -7.783 1.817 -2.334 1.00 0.83 H new ATOM 0 HB2 TYR A 49 -4.931 2.512 -3.082 1.00 0.79 H new ATOM 0 HB3 TYR A 49 -6.400 2.897 -3.956 1.00 0.79 H new ATOM 0 HD1 TYR A 49 -8.186 4.321 -2.438 1.00 0.95 H new ATOM 0 HD2 TYR A 49 -3.945 4.147 -1.735 1.00 0.94 H new ATOM 0 HE1 TYR A 49 -8.262 6.578 -1.398 1.00 1.13 H new ATOM 0 HE2 TYR A 49 -4.090 6.248 -0.418 1.00 1.28 H new ATOM 0 HH TYR A 49 -5.340 7.975 0.153 1.00 1.69 H new ATOM 746 N SER A 50 -7.273 -0.561 -3.079 1.00 0.87 N ATOM 747 CA SER A 50 -6.925 -1.853 -3.641 1.00 0.81 C ATOM 748 C SER A 50 -6.526 -1.717 -5.110 1.00 0.88 C ATOM 749 O SER A 50 -5.785 -2.560 -5.612 1.00 1.04 O ATOM 750 CB SER A 50 -8.026 -2.886 -3.386 1.00 0.98 C ATOM 751 OG SER A 50 -9.329 -2.366 -3.590 1.00 1.27 O ATOM 0 H SER A 50 -8.271 -0.399 -2.943 1.00 0.87 H new ATOM 0 HA SER A 50 -6.044 -2.237 -3.127 1.00 0.81 H new ATOM 0 HB2 SER A 50 -7.874 -3.741 -4.045 1.00 0.98 H new ATOM 0 HB3 SER A 50 -7.943 -3.253 -2.363 1.00 0.98 H new ATOM 0 HG SER A 50 -9.992 -3.066 -3.415 1.00 1.27 H new ATOM 757 N SER A 51 -7.000 -0.680 -5.813 1.00 1.11 N ATOM 758 CA SER A 51 -6.549 -0.421 -7.173 1.00 1.27 C ATOM 759 C SER A 51 -5.390 0.572 -7.191 1.00 1.08 C ATOM 760 O SER A 51 -5.369 1.546 -6.432 1.00 0.99 O ATOM 761 CB SER A 51 -7.694 0.038 -8.082 1.00 1.56 C ATOM 762 OG SER A 51 -8.339 1.217 -7.621 1.00 1.69 O ATOM 0 H SER A 51 -7.689 -0.016 -5.460 1.00 1.11 H new ATOM 0 HA SER A 51 -6.185 -1.366 -7.576 1.00 1.27 H new ATOM 0 HB2 SER A 51 -7.305 0.214 -9.085 1.00 1.56 H new ATOM 0 HB3 SER A 51 -8.429 -0.763 -8.161 1.00 1.56 H new ATOM 0 HG SER A 51 -9.057 1.461 -8.241 1.00 1.69 H new ATOM 768 N TYR A 52 -4.477 0.372 -8.140 1.00 1.10 N ATOM 769 CA TYR A 52 -3.553 1.395 -8.581 1.00 1.12 C ATOM 770 C TYR A 52 -4.314 2.678 -8.839 1.00 1.16 C ATOM 771 O TYR A 52 -3.933 3.700 -8.292 1.00 1.04 O ATOM 772 CB TYR A 52 -2.815 0.967 -9.852 1.00 1.37 C ATOM 773 CG TYR A 52 -1.999 2.076 -10.488 1.00 1.71 C ATOM 774 CD1 TYR A 52 -0.714 2.376 -10.008 1.00 1.88 C ATOM 775 CD2 TYR A 52 -2.536 2.837 -11.542 1.00 2.02 C ATOM 776 CE1 TYR A 52 0.110 3.261 -10.726 1.00 2.22 C ATOM 777 CE2 TYR A 52 -1.720 3.732 -12.249 1.00 2.39 C ATOM 778 CZ TYR A 52 -0.370 3.876 -11.894 1.00 2.46 C ATOM 779 OH TYR A 52 0.495 4.524 -12.723 1.00 2.94 O ATOM 0 H TYR A 52 -4.363 -0.518 -8.625 1.00 1.10 H new ATOM 0 HA TYR A 52 -2.811 1.551 -7.798 1.00 1.12 H new ATOM 0 HB2 TYR A 52 -2.155 0.133 -9.614 1.00 1.37 H new ATOM 0 HB3 TYR A 52 -3.542 0.601 -10.577 1.00 1.37 H new ATOM 0 HD1 TYR A 52 -0.360 1.929 -9.091 1.00 1.88 H new ATOM 0 HD2 TYR A 52 -3.578 2.732 -11.807 1.00 2.02 H new ATOM 0 HE1 TYR A 52 1.112 3.468 -10.379 1.00 2.22 H new ATOM 0 HE2 TYR A 52 -2.130 4.309 -13.065 1.00 2.39 H new ATOM 0 HH TYR A 52 0.384 5.492 -12.620 1.00 2.94 H new ATOM 789 N ARG A 53 -5.346 2.645 -9.685 1.00 1.36 N ATOM 790 CA ARG A 53 -6.101 3.838 -10.040 1.00 1.51 C ATOM 791 C ARG A 53 -6.421 4.680 -8.809 1.00 1.26 C ATOM 792 O ARG A 53 -6.108 5.873 -8.808 1.00 1.11 O ATOM 793 CB ARG A 53 -7.363 3.465 -10.802 1.00 2.02 C ATOM 794 CG ARG A 53 -8.066 4.737 -11.276 1.00 2.50 C ATOM 795 CD ARG A 53 -9.467 4.389 -11.741 1.00 3.51 C ATOM 796 NE ARG A 53 -9.506 3.906 -13.127 1.00 3.60 N ATOM 797 CZ ARG A 53 -9.824 2.675 -13.562 1.00 4.25 C ATOM 798 NH1 ARG A 53 -9.955 1.631 -12.737 1.00 4.99 N ATOM 799 NH2 ARG A 53 -10.012 2.500 -14.865 1.00 4.94 N ATOM 0 H ARG A 53 -5.677 1.793 -10.138 1.00 1.36 H new ATOM 0 HA ARG A 53 -5.480 4.449 -10.695 1.00 1.51 H new ATOM 0 HB2 ARG A 53 -7.113 2.835 -11.656 1.00 2.02 H new ATOM 0 HB3 ARG A 53 -8.029 2.885 -10.163 1.00 2.02 H new ATOM 0 HG2 ARG A 53 -8.109 5.466 -10.467 1.00 2.50 H new ATOM 0 HG3 ARG A 53 -7.504 5.196 -12.089 1.00 2.50 H new ATOM 0 HD2 ARG A 53 -9.883 3.626 -11.084 1.00 3.51 H new ATOM 0 HD3 ARG A 53 -10.104 5.269 -11.650 1.00 3.51 H new ATOM 0 HE ARG A 53 -9.262 4.587 -13.846 1.00 3.60 H new ATOM 0 HH11 ARG A 53 -9.812 1.752 -11.734 1.00 4.99 H new ATOM 0 HH12 ARG A 53 -10.198 0.713 -13.110 1.00 4.99 H new ATOM 0 HH21 ARG A 53 -9.914 3.288 -15.505 1.00 4.94 H new ATOM 0 HH22 ARG A 53 -10.254 1.577 -15.226 1.00 4.94 H new ATOM 813 N ASP A 54 -7.050 4.086 -7.791 1.00 1.33 N ATOM 814 CA ASP A 54 -7.420 4.850 -6.613 1.00 1.26 C ATOM 815 C ASP A 54 -6.189 5.480 -5.970 1.00 0.94 C ATOM 816 O ASP A 54 -6.193 6.682 -5.743 1.00 0.97 O ATOM 817 CB ASP A 54 -8.241 4.034 -5.606 1.00 1.47 C ATOM 818 CG ASP A 54 -9.734 4.262 -5.706 1.00 2.16 C ATOM 819 OD1 ASP A 54 -10.140 5.445 -5.763 1.00 3.33 O ATOM 820 OD2 ASP A 54 -10.492 3.270 -5.639 1.00 2.54 O ATOM 0 H ASP A 54 -7.306 3.099 -7.764 1.00 1.33 H new ATOM 0 HA ASP A 54 -8.077 5.654 -6.945 1.00 1.26 H new ATOM 0 HB2 ASP A 54 -8.034 2.975 -5.757 1.00 1.47 H new ATOM 0 HB3 ASP A 54 -7.912 4.283 -4.597 1.00 1.47 H new ATOM 825 N CYS A 55 -5.120 4.726 -5.700 1.00 0.70 N ATOM 826 CA CYS A 55 -3.914 5.332 -5.123 1.00 0.46 C ATOM 827 C CYS A 55 -3.363 6.441 -6.009 1.00 0.43 C ATOM 828 O CYS A 55 -2.972 7.507 -5.539 1.00 0.53 O ATOM 829 CB CYS A 55 -2.827 4.285 -4.910 1.00 0.39 C ATOM 830 SG CYS A 55 -1.281 4.911 -4.197 1.00 0.53 S ATOM 0 H CYS A 55 -5.062 3.721 -5.866 1.00 0.70 H new ATOM 0 HA CYS A 55 -4.205 5.759 -4.163 1.00 0.46 H new ATOM 0 HB2 CYS A 55 -3.219 3.505 -4.258 1.00 0.39 H new ATOM 0 HB3 CYS A 55 -2.603 3.817 -5.868 1.00 0.39 H new ATOM 835 N PHE A 56 -3.326 6.173 -7.310 1.00 0.59 N ATOM 836 CA PHE A 56 -2.722 7.022 -8.312 1.00 0.60 C ATOM 837 C PHE A 56 -3.446 8.362 -8.293 1.00 0.60 C ATOM 838 O PHE A 56 -2.834 9.416 -8.227 1.00 0.63 O ATOM 839 CB PHE A 56 -2.816 6.324 -9.681 1.00 0.88 C ATOM 840 CG PHE A 56 -1.891 6.860 -10.752 1.00 0.99 C ATOM 841 CD1 PHE A 56 -0.502 6.882 -10.530 1.00 0.93 C ATOM 842 CD2 PHE A 56 -2.396 7.166 -12.027 1.00 1.57 C ATOM 843 CE1 PHE A 56 0.370 7.312 -11.545 1.00 1.11 C ATOM 844 CE2 PHE A 56 -1.520 7.544 -13.057 1.00 1.97 C ATOM 845 CZ PHE A 56 -0.139 7.629 -12.815 1.00 1.66 C ATOM 0 H PHE A 56 -3.733 5.324 -7.703 1.00 0.59 H new ATOM 0 HA PHE A 56 -1.666 7.200 -8.109 1.00 0.60 H new ATOM 0 HB2 PHE A 56 -2.607 5.263 -9.543 1.00 0.88 H new ATOM 0 HB3 PHE A 56 -3.842 6.403 -10.040 1.00 0.88 H new ATOM 0 HD1 PHE A 56 -0.104 6.567 -9.576 1.00 0.93 H new ATOM 0 HD2 PHE A 56 -3.458 7.110 -12.215 1.00 1.57 H new ATOM 0 HE1 PHE A 56 1.429 7.398 -11.349 1.00 1.11 H new ATOM 0 HE2 PHE A 56 -1.909 7.770 -14.039 1.00 1.97 H new ATOM 0 HZ PHE A 56 0.530 7.938 -13.604 1.00 1.66 H new ATOM 855 N ASN A 57 -4.772 8.331 -8.298 1.00 0.86 N ATOM 856 CA ASN A 57 -5.570 9.546 -8.336 1.00 1.07 C ATOM 857 C ASN A 57 -5.638 10.196 -6.965 1.00 1.13 C ATOM 858 O ASN A 57 -5.662 11.420 -6.841 1.00 1.37 O ATOM 859 CB ASN A 57 -6.983 9.218 -8.828 1.00 1.38 C ATOM 860 CG ASN A 57 -7.011 9.017 -10.334 1.00 1.60 C ATOM 861 OD1 ASN A 57 -7.483 9.870 -11.080 1.00 2.48 O ATOM 862 ND2 ASN A 57 -6.529 7.881 -10.826 1.00 1.84 N ATOM 0 H ASN A 57 -5.319 7.471 -8.276 1.00 0.86 H new ATOM 0 HA ASN A 57 -5.097 10.248 -9.022 1.00 1.07 H new ATOM 0 HB2 ASN A 57 -7.343 8.317 -8.332 1.00 1.38 H new ATOM 0 HB3 ASN A 57 -7.662 10.025 -8.554 1.00 1.38 H new ATOM 0 HD21 ASN A 57 -6.549 7.712 -11.832 1.00 1.84 H new ATOM 0 HD22 ASN A 57 -6.139 7.178 -10.198 1.00 1.84 H new ATOM 869 N ALA A 58 -5.673 9.383 -5.915 1.00 1.03 N ATOM 870 CA ALA A 58 -5.798 9.886 -4.564 1.00 1.19 C ATOM 871 C ALA A 58 -4.502 10.555 -4.137 1.00 1.18 C ATOM 872 O ALA A 58 -4.540 11.430 -3.273 1.00 1.49 O ATOM 873 CB ALA A 58 -6.139 8.750 -3.596 1.00 1.20 C ATOM 0 H ALA A 58 -5.616 8.367 -5.981 1.00 1.03 H new ATOM 0 HA ALA A 58 -6.605 10.618 -4.541 1.00 1.19 H new ATOM 0 HB1 ALA A 58 -6.229 9.148 -2.585 1.00 1.20 H new ATOM 0 HB2 ALA A 58 -7.083 8.292 -3.891 1.00 1.20 H new ATOM 0 HB3 ALA A 58 -5.348 8.000 -3.622 1.00 1.20 H new ATOM 879 N CYS A 59 -3.365 10.123 -4.683 1.00 0.95 N ATOM 880 CA CYS A 59 -2.063 10.458 -4.134 1.00 1.10 C ATOM 881 C CYS A 59 -1.086 11.032 -5.159 1.00 1.12 C ATOM 882 O CYS A 59 -0.160 11.732 -4.754 1.00 1.35 O ATOM 883 CB CYS A 59 -1.497 9.240 -3.405 1.00 1.15 C ATOM 884 SG CYS A 59 -0.424 9.698 -2.034 1.00 1.96 S ATOM 0 H CYS A 59 -3.327 9.534 -5.515 1.00 0.95 H new ATOM 0 HA CYS A 59 -2.204 11.271 -3.421 1.00 1.10 H new ATOM 0 HB2 CYS A 59 -2.319 8.629 -3.031 1.00 1.15 H new ATOM 0 HB3 CYS A 59 -0.938 8.625 -4.110 1.00 1.15 H new ATOM 889 N ILE A 60 -1.261 10.771 -6.458 1.00 0.98 N ATOM 890 CA ILE A 60 -0.475 11.402 -7.514 1.00 0.92 C ATOM 891 C ILE A 60 -1.416 12.419 -8.157 1.00 1.04 C ATOM 892 O ILE A 60 -1.795 13.358 -7.427 1.00 1.86 O ATOM 893 CB ILE A 60 0.096 10.371 -8.518 1.00 0.87 C ATOM 894 CG1 ILE A 60 0.642 9.098 -7.854 1.00 0.93 C ATOM 895 CG2 ILE A 60 1.204 10.985 -9.389 1.00 1.00 C ATOM 896 CD1 ILE A 60 1.908 9.330 -7.037 1.00 1.18 C ATOM 0 H ILE A 60 -1.957 10.111 -6.805 1.00 0.98 H new ATOM 0 HA ILE A 60 0.416 11.892 -7.122 1.00 0.92 H new ATOM 0 HB ILE A 60 -0.755 10.086 -9.137 1.00 0.87 H new ATOM 0 HG12 ILE A 60 -0.127 8.678 -7.205 1.00 0.93 H new ATOM 0 HG13 ILE A 60 0.848 8.356 -8.625 1.00 0.93 H new ATOM 0 HG21 ILE A 60 1.581 10.233 -10.082 1.00 1.00 H new ATOM 0 HG22 ILE A 60 0.800 11.826 -9.952 1.00 1.00 H new ATOM 0 HG23 ILE A 60 2.017 11.332 -8.752 1.00 1.00 H new ATOM 0 HD11 ILE A 60 2.236 8.388 -6.598 1.00 1.18 H new ATOM 0 HD12 ILE A 60 2.693 9.721 -7.685 1.00 1.18 H new ATOM 0 HD13 ILE A 60 1.702 10.048 -6.243 1.00 1.18 H new