USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 268 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 ALA N :NH3+ 139:sc= 0.00501 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.16 X(o=0.16,f=-0.04) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0363 X(o=-0.036,f=-0.036) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.00041 X(o=0.00041,f=-0.12) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.325 -8.999 -12.597 1.00 0.00 N ATOM 2 CA ALA A 1 14.864 -8.840 -12.429 1.00 0.00 C ATOM 3 C ALA A 1 14.514 -7.495 -11.711 1.00 0.00 C ATOM 4 O ALA A 1 15.196 -7.157 -10.735 1.00 0.00 O ATOM 5 CB ALA A 1 14.306 -10.039 -11.644 1.00 0.00 C ATOM 0 H1 ALA A 1 16.592 -9.984 -12.398 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.590 -8.759 -13.573 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.821 -8.366 -11.938 1.00 0.00 H new ATOM 0 HA ALA A 1 14.402 -8.809 -13.416 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.229 -9.923 -11.519 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.511 -10.959 -12.191 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.782 -10.086 -10.664 1.00 0.00 H new ATOM 13 N PRO A 2 13.463 -6.713 -12.109 1.00 0.00 N ATOM 14 CA PRO A 2 13.146 -5.402 -11.483 1.00 0.00 C ATOM 15 C PRO A 2 12.449 -5.547 -10.098 1.00 0.00 C ATOM 16 O PRO A 2 11.370 -6.142 -9.989 1.00 0.00 O ATOM 17 CB PRO A 2 12.253 -4.736 -12.548 1.00 0.00 C ATOM 18 CG PRO A 2 11.572 -5.886 -13.294 1.00 0.00 C ATOM 19 CD PRO A 2 12.609 -7.011 -13.278 1.00 0.00 C ATOM 0 HA PRO A 2 14.030 -4.812 -11.241 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.517 -4.078 -12.086 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.845 -4.124 -13.228 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.648 -6.189 -12.801 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.310 -5.600 -14.313 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.134 -7.987 -13.183 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.190 -7.028 -14.200 1.00 0.00 H new ATOM 27 N ARG A 3 13.086 -4.990 -9.052 1.00 0.00 N ATOM 28 CA ARG A 3 12.560 -5.026 -7.667 1.00 0.00 C ATOM 29 C ARG A 3 11.670 -3.774 -7.440 1.00 0.00 C ATOM 30 O ARG A 3 12.162 -2.646 -7.319 1.00 0.00 O ATOM 31 CB ARG A 3 13.754 -5.126 -6.676 1.00 0.00 C ATOM 32 CG ARG A 3 13.428 -5.193 -5.161 1.00 0.00 C ATOM 33 CD ARG A 3 12.629 -6.421 -4.669 1.00 0.00 C ATOM 34 NE ARG A 3 11.165 -6.258 -4.866 1.00 0.00 N ATOM 35 CZ ARG A 3 10.304 -7.255 -5.148 1.00 0.00 C ATOM 36 NH1 ARG A 3 10.646 -8.539 -5.222 1.00 0.00 N ATOM 37 NH2 ARG A 3 9.041 -6.937 -5.365 1.00 0.00 N ATOM 0 H ARG A 3 13.978 -4.503 -9.138 1.00 0.00 H new ATOM 0 HA ARG A 3 11.933 -5.901 -7.495 1.00 0.00 H new ATOM 0 HB2 ARG A 3 14.331 -6.014 -6.935 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.401 -4.265 -6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 3 14.368 -5.158 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.869 -4.296 -4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.968 -7.309 -5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.835 -6.585 -3.611 1.00 0.00 H new ATOM 0 HE ARG A 3 10.782 -5.317 -4.781 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.613 -8.819 -5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.941 -9.243 -5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.745 -5.962 -5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.361 -7.666 -5.581 1.00 0.00 H new ATOM 51 N LEU A 4 10.352 -4.015 -7.371 1.00 0.00 N ATOM 52 CA LEU A 4 9.337 -2.962 -7.142 1.00 0.00 C ATOM 53 C LEU A 4 9.305 -2.516 -5.642 1.00 0.00 C ATOM 54 O LEU A 4 9.177 -3.395 -4.780 1.00 0.00 O ATOM 55 CB LEU A 4 7.937 -3.493 -7.550 1.00 0.00 C ATOM 56 CG LEU A 4 7.717 -3.923 -9.028 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.261 -4.385 -9.203 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.031 -2.821 -10.059 1.00 0.00 C ATOM 0 H LEU A 4 9.953 -4.948 -7.472 1.00 0.00 H new ATOM 0 HA LEU A 4 9.603 -2.098 -7.750 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.708 -4.350 -6.916 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.206 -2.719 -7.316 1.00 0.00 H new ATOM 0 HG LEU A 4 8.421 -4.732 -9.224 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.097 -4.689 -10.237 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.065 -5.229 -8.542 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.587 -3.565 -8.955 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.852 -3.202 -11.065 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.389 -1.959 -9.878 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.075 -2.522 -9.965 1.00 0.00 H new ATOM 70 N PRO A 5 9.344 -1.197 -5.280 1.00 0.00 N ATOM 71 CA PRO A 5 9.071 -0.717 -3.893 1.00 0.00 C ATOM 72 C PRO A 5 7.700 -1.141 -3.284 1.00 0.00 C ATOM 73 O PRO A 5 6.854 -1.711 -3.973 1.00 0.00 O ATOM 74 CB PRO A 5 9.163 0.818 -4.061 1.00 0.00 C ATOM 75 CG PRO A 5 10.064 1.051 -5.269 1.00 0.00 C ATOM 76 CD PRO A 5 9.709 -0.104 -6.202 1.00 0.00 C ATOM 0 HA PRO A 5 9.771 -1.155 -3.182 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.177 1.254 -4.219 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.578 1.285 -3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.871 2.018 -5.734 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.118 1.035 -4.993 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.882 0.155 -6.864 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.551 -0.380 -6.837 1.00 0.00 H new ATOM 84 N GLN A 6 7.479 -0.833 -1.997 1.00 0.00 N ATOM 85 CA GLN A 6 6.135 -0.901 -1.368 1.00 0.00 C ATOM 86 C GLN A 6 5.449 0.488 -1.498 1.00 0.00 C ATOM 87 O GLN A 6 6.058 1.544 -1.287 1.00 0.00 O ATOM 88 CB GLN A 6 6.283 -1.373 0.101 1.00 0.00 C ATOM 89 CG GLN A 6 4.979 -1.758 0.838 1.00 0.00 C ATOM 90 CD GLN A 6 4.285 -3.043 0.339 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.915 -4.062 0.058 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.968 -3.035 0.246 1.00 0.00 N ATOM 0 H GLN A 6 8.216 -0.531 -1.360 1.00 0.00 H new ATOM 0 HA GLN A 6 5.496 -1.626 -1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.951 -2.235 0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.773 -0.580 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.203 -1.876 1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.276 -0.930 0.751 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.445 -2.191 0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.473 -3.873 -0.059 1.00 0.00 H new ATOM 101 N CYS A 7 4.157 0.447 -1.853 1.00 0.00 N ATOM 102 CA CYS A 7 3.345 1.660 -2.138 1.00 0.00 C ATOM 103 C CYS A 7 3.105 2.562 -0.886 1.00 0.00 C ATOM 104 O CYS A 7 3.091 2.098 0.259 1.00 0.00 O ATOM 105 CB CYS A 7 1.985 1.229 -2.733 1.00 0.00 C ATOM 106 SG CYS A 7 2.106 0.508 -4.384 1.00 0.00 S ATOM 0 H CYS A 7 3.636 -0.424 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 7 3.913 2.262 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.520 0.505 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.326 2.096 -2.773 1.00 0.00 H new ATOM 111 N GLN A 8 2.903 3.863 -1.154 1.00 0.00 N ATOM 112 CA GLN A 8 2.615 4.898 -0.120 1.00 0.00 C ATOM 113 C GLN A 8 1.159 5.448 -0.251 1.00 0.00 C ATOM 114 O GLN A 8 0.430 5.449 0.745 1.00 0.00 O ATOM 115 CB GLN A 8 3.662 6.045 -0.200 1.00 0.00 C ATOM 116 CG GLN A 8 5.102 5.646 0.203 1.00 0.00 C ATOM 117 CD GLN A 8 6.091 6.820 0.125 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.225 7.609 1.060 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.803 6.968 -0.981 1.00 0.00 N ATOM 0 H GLN A 8 2.933 4.240 -2.101 1.00 0.00 H new ATOM 0 HA GLN A 8 2.693 4.430 0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.680 6.430 -1.220 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.334 6.862 0.443 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.094 5.251 1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.447 4.843 -0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.688 6.311 -1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.466 7.739 -1.061 1.00 0.00 H new ATOM 128 N GLY A 9 0.747 5.920 -1.446 1.00 0.00 N ATOM 129 CA GLY A 9 -0.609 6.461 -1.684 1.00 0.00 C ATOM 130 C GLY A 9 -0.555 7.478 -2.829 1.00 0.00 C ATOM 131 O GLY A 9 -0.089 8.605 -2.637 1.00 0.00 O ATOM 0 H GLY A 9 1.344 5.937 -2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.297 5.653 -1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.988 6.935 -0.779 1.00 0.00 H new ATOM 135 N ASP A 10 -0.998 7.041 -4.023 1.00 0.00 N ATOM 136 CA ASP A 10 -0.821 7.764 -5.317 1.00 0.00 C ATOM 137 C ASP A 10 0.693 7.974 -5.632 1.00 0.00 C ATOM 138 O ASP A 10 1.287 8.998 -5.278 1.00 0.00 O ATOM 139 CB ASP A 10 -1.653 9.070 -5.416 1.00 0.00 C ATOM 140 CG ASP A 10 -3.174 8.868 -5.470 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.805 8.709 -4.402 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.742 8.869 -6.585 1.00 0.00 O ATOM 0 H ASP A 10 -1.500 6.159 -4.128 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.231 7.124 -6.099 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.416 9.700 -4.559 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.342 9.614 -6.308 1.00 0.00 H new ATOM 147 N ASP A 11 1.312 6.947 -6.236 1.00 0.00 N ATOM 148 CA ASP A 11 2.790 6.803 -6.278 1.00 0.00 C ATOM 149 C ASP A 11 3.409 7.413 -7.565 1.00 0.00 C ATOM 150 O ASP A 11 2.753 7.581 -8.598 1.00 0.00 O ATOM 151 CB ASP A 11 3.126 5.289 -6.159 1.00 0.00 C ATOM 152 CG ASP A 11 2.960 4.723 -4.741 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.845 4.279 -4.388 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.948 4.731 -3.973 1.00 0.00 O ATOM 0 H ASP A 11 0.813 6.193 -6.708 1.00 0.00 H new ATOM 0 HA ASP A 11 3.226 7.358 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.484 4.730 -6.840 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.153 5.128 -6.486 1.00 0.00 H new ATOM 159 N GLN A 12 4.715 7.710 -7.474 1.00 0.00 N ATOM 160 CA GLN A 12 5.548 8.143 -8.628 1.00 0.00 C ATOM 161 C GLN A 12 5.992 6.955 -9.545 1.00 0.00 C ATOM 162 O GLN A 12 5.928 7.101 -10.769 1.00 0.00 O ATOM 163 CB GLN A 12 6.786 8.930 -8.109 1.00 0.00 C ATOM 164 CG GLN A 12 6.528 10.305 -7.440 1.00 0.00 C ATOM 165 CD GLN A 12 5.925 10.292 -6.022 1.00 0.00 C ATOM 166 OE1 GLN A 12 4.727 10.500 -5.834 1.00 0.00 O ATOM 167 NE2 GLN A 12 6.729 10.054 -4.998 1.00 0.00 N ATOM 0 H GLN A 12 5.234 7.659 -6.597 1.00 0.00 H new ATOM 0 HA GLN A 12 4.930 8.790 -9.250 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.310 8.299 -7.391 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.463 9.086 -8.949 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.474 10.845 -7.401 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.861 10.876 -8.086 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.722 9.882 -5.158 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.356 10.043 -4.049 1.00 0.00 H new ATOM 176 N GLU A 13 6.448 5.816 -8.973 1.00 0.00 N ATOM 177 CA GLU A 13 6.858 4.603 -9.737 1.00 0.00 C ATOM 178 C GLU A 13 5.857 3.428 -9.473 1.00 0.00 C ATOM 179 O GLU A 13 4.978 3.483 -8.602 1.00 0.00 O ATOM 180 CB GLU A 13 8.317 4.203 -9.351 1.00 0.00 C ATOM 181 CG GLU A 13 9.464 5.127 -9.826 1.00 0.00 C ATOM 182 CD GLU A 13 9.642 6.437 -9.048 1.00 0.00 C ATOM 183 OE1 GLU A 13 9.907 6.390 -7.827 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.518 7.521 -9.659 1.00 0.00 O ATOM 0 H GLU A 13 6.544 5.707 -7.963 1.00 0.00 H new ATOM 0 HA GLU A 13 6.835 4.825 -10.804 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.370 4.134 -8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.506 3.204 -9.744 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.398 4.568 -9.775 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.296 5.371 -10.875 1.00 0.00 H new ATOM 191 N LYS A 14 6.015 2.340 -10.256 1.00 0.00 N ATOM 192 CA LYS A 14 5.242 1.078 -10.079 1.00 0.00 C ATOM 193 C LYS A 14 5.687 0.365 -8.763 1.00 0.00 C ATOM 194 O LYS A 14 6.885 0.170 -8.527 1.00 0.00 O ATOM 195 CB LYS A 14 5.461 0.176 -11.327 1.00 0.00 C ATOM 196 CG LYS A 14 4.576 -1.095 -11.372 1.00 0.00 C ATOM 197 CD LYS A 14 4.898 -2.082 -12.515 1.00 0.00 C ATOM 198 CE LYS A 14 4.606 -1.605 -13.952 1.00 0.00 C ATOM 199 NZ LYS A 14 3.168 -1.436 -14.229 1.00 0.00 N ATOM 0 H LYS A 14 6.679 2.305 -11.029 1.00 0.00 H new ATOM 0 HA LYS A 14 4.177 1.292 -9.991 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.270 0.767 -12.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.508 -0.126 -11.361 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.674 -1.620 -10.422 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.534 -0.789 -11.461 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.955 -2.341 -12.452 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.334 -2.998 -12.341 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.116 -0.657 -14.123 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.023 -2.323 -14.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.039 -1.114 -15.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.680 -2.344 -14.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.770 -0.730 -13.578 1.00 0.00 H new ATOM 213 N CYS A 15 4.711 0.017 -7.907 1.00 0.00 N ATOM 214 CA CYS A 15 4.977 -0.498 -6.539 1.00 0.00 C ATOM 215 C CYS A 15 3.950 -1.599 -6.136 1.00 0.00 C ATOM 216 O CYS A 15 2.905 -1.802 -6.762 1.00 0.00 O ATOM 217 CB CYS A 15 4.956 0.706 -5.557 1.00 0.00 C ATOM 218 SG CYS A 15 3.351 1.526 -5.568 1.00 0.00 S ATOM 0 H CYS A 15 3.719 0.082 -8.135 1.00 0.00 H new ATOM 0 HA CYS A 15 5.956 -0.975 -6.504 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.184 0.361 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.733 1.418 -5.834 1.00 0.00 H new ATOM 223 N LEU A 16 4.269 -2.290 -5.029 1.00 0.00 N ATOM 224 CA LEU A 16 3.412 -3.341 -4.423 1.00 0.00 C ATOM 225 C LEU A 16 2.241 -2.689 -3.638 1.00 0.00 C ATOM 226 O LEU A 16 2.453 -2.041 -2.609 1.00 0.00 O ATOM 227 CB LEU A 16 4.256 -4.203 -3.439 1.00 0.00 C ATOM 228 CG LEU A 16 5.373 -5.104 -4.030 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.287 -5.607 -2.894 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.799 -6.286 -4.834 1.00 0.00 C ATOM 0 H LEU A 16 5.139 -2.138 -4.518 1.00 0.00 H new ATOM 0 HA LEU A 16 3.013 -3.968 -5.220 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.718 -3.529 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.570 -4.843 -2.884 1.00 0.00 H new ATOM 0 HG LEU A 16 5.958 -4.504 -4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.071 -6.240 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.740 -4.755 -2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.697 -6.183 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.617 -6.889 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.176 -6.900 -4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.197 -5.906 -5.660 1.00 0.00 H new ATOM 242 N CYS A 17 1.009 -2.883 -4.131 1.00 0.00 N ATOM 243 CA CYS A 17 -0.222 -2.421 -3.445 1.00 0.00 C ATOM 244 C CYS A 17 -0.746 -3.608 -2.597 1.00 0.00 C ATOM 245 O CYS A 17 -1.382 -4.525 -3.128 1.00 0.00 O ATOM 246 CB CYS A 17 -1.226 -1.913 -4.503 1.00 0.00 C ATOM 247 SG CYS A 17 -2.324 -0.709 -3.750 1.00 0.00 S ATOM 0 H CYS A 17 0.831 -3.362 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.045 -1.582 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.693 -1.462 -5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.802 -2.747 -4.904 1.00 0.00 H new ATOM 252 N ASN A 18 -0.367 -3.619 -1.298 1.00 0.00 N ATOM 253 CA ASN A 18 -0.459 -4.801 -0.386 1.00 0.00 C ATOM 254 C ASN A 18 0.585 -5.880 -0.815 1.00 0.00 C ATOM 255 O ASN A 18 1.708 -5.905 -0.304 1.00 0.00 O ATOM 256 CB ASN A 18 -1.927 -5.289 -0.149 1.00 0.00 C ATOM 257 CG ASN A 18 -2.088 -6.406 0.903 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.534 -6.361 2.000 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.854 -7.434 0.582 1.00 0.00 N ATOM 0 H ASN A 18 0.020 -2.795 -0.838 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.173 -4.508 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.532 -4.435 0.156 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.332 -5.644 -1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.989 -8.197 1.246 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.311 -7.465 -0.330 1.00 0.00 H new ATOM 266 N LYS A 19 0.198 -6.736 -1.771 1.00 0.00 N ATOM 267 CA LYS A 19 1.116 -7.671 -2.473 1.00 0.00 C ATOM 268 C LYS A 19 0.641 -7.863 -3.953 1.00 0.00 C ATOM 269 O LYS A 19 0.413 -8.991 -4.402 1.00 0.00 O ATOM 270 CB LYS A 19 1.288 -8.999 -1.667 1.00 0.00 C ATOM 271 CG LYS A 19 0.004 -9.701 -1.150 1.00 0.00 C ATOM 272 CD LYS A 19 0.257 -11.122 -0.605 1.00 0.00 C ATOM 273 CE LYS A 19 -0.991 -11.821 -0.030 1.00 0.00 C ATOM 274 NZ LYS A 19 -1.970 -12.212 -1.064 1.00 0.00 N ATOM 0 H LYS A 19 -0.769 -6.807 -2.089 1.00 0.00 H new ATOM 0 HA LYS A 19 2.119 -7.247 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.826 -9.707 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.925 -8.790 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.442 -9.093 -0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.723 -9.755 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.665 -11.737 -1.407 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.018 -11.068 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.680 -12.709 0.521 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.475 -11.156 0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.784 -12.676 -0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.293 -11.365 -1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.523 -12.870 -1.734 1.00 0.00 H new ATOM 288 N ASP A 20 0.507 -6.751 -4.715 1.00 0.00 N ATOM 289 CA ASP A 20 -0.032 -6.765 -6.100 1.00 0.00 C ATOM 290 C ASP A 20 0.680 -5.632 -6.885 1.00 0.00 C ATOM 291 O ASP A 20 0.535 -4.454 -6.544 1.00 0.00 O ATOM 292 CB ASP A 20 -1.568 -6.519 -6.120 1.00 0.00 C ATOM 293 CG ASP A 20 -2.427 -7.647 -5.528 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.727 -8.622 -6.251 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.796 -7.563 -4.335 1.00 0.00 O ATOM 0 H ASP A 20 0.768 -5.820 -4.390 1.00 0.00 H new ATOM 0 HA ASP A 20 0.148 -7.742 -6.549 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.778 -5.600 -5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.878 -6.353 -7.152 1.00 0.00 H new ATOM 300 N GLU A 21 1.410 -5.973 -7.966 1.00 0.00 N ATOM 301 CA GLU A 21 2.131 -4.977 -8.806 1.00 0.00 C ATOM 302 C GLU A 21 1.156 -3.998 -9.531 1.00 0.00 C ATOM 303 O GLU A 21 0.250 -4.424 -10.257 1.00 0.00 O ATOM 304 CB GLU A 21 3.091 -5.703 -9.786 1.00 0.00 C ATOM 305 CG GLU A 21 2.491 -6.674 -10.831 1.00 0.00 C ATOM 306 CD GLU A 21 3.565 -7.305 -11.720 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.945 -6.689 -12.740 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.037 -8.419 -11.401 1.00 0.00 O ATOM 0 H GLU A 21 1.520 -6.936 -8.285 1.00 0.00 H new ATOM 0 HA GLU A 21 2.735 -4.350 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.650 -4.940 -10.327 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.811 -6.263 -9.189 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.939 -7.461 -10.318 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.776 -6.137 -11.454 1.00 0.00 H new ATOM 315 N CYS A 22 1.318 -2.695 -9.245 1.00 0.00 N ATOM 316 CA CYS A 22 0.281 -1.672 -9.521 1.00 0.00 C ATOM 317 C CYS A 22 0.923 -0.406 -10.162 1.00 0.00 C ATOM 318 O CYS A 22 1.824 0.161 -9.531 1.00 0.00 O ATOM 319 CB CYS A 22 -0.428 -1.304 -8.204 1.00 0.00 C ATOM 320 SG CYS A 22 -1.862 -0.281 -8.562 1.00 0.00 S ATOM 0 H CYS A 22 2.164 -2.317 -8.819 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.447 -2.076 -10.225 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.735 -2.208 -7.679 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.258 -0.770 -7.546 1.00 0.00 H new ATOM 325 N PRO A 23 0.489 0.110 -11.353 1.00 0.00 N ATOM 326 CA PRO A 23 1.047 1.353 -11.950 1.00 0.00 C ATOM 327 C PRO A 23 0.940 2.664 -11.088 1.00 0.00 C ATOM 328 O PRO A 23 0.061 2.724 -10.220 1.00 0.00 O ATOM 329 CB PRO A 23 0.241 1.500 -13.258 1.00 0.00 C ATOM 330 CG PRO A 23 -0.260 0.101 -13.602 1.00 0.00 C ATOM 331 CD PRO A 23 -0.466 -0.573 -12.248 1.00 0.00 C ATOM 0 HA PRO A 23 2.126 1.249 -12.064 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.591 2.192 -13.128 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.865 1.899 -14.058 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.189 0.141 -14.171 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.464 -0.442 -14.210 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.492 -0.458 -11.898 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.266 -1.643 -12.302 1.00 0.00 H new ATOM 339 N PRO A 24 1.763 3.733 -11.319 1.00 0.00 N ATOM 340 CA PRO A 24 1.644 5.047 -10.625 1.00 0.00 C ATOM 341 C PRO A 24 0.230 5.693 -10.532 1.00 0.00 C ATOM 342 O PRO A 24 -0.504 5.735 -11.526 1.00 0.00 O ATOM 343 CB PRO A 24 2.576 5.935 -11.478 1.00 0.00 C ATOM 344 CG PRO A 24 3.653 4.999 -12.010 1.00 0.00 C ATOM 345 CD PRO A 24 2.933 3.671 -12.219 1.00 0.00 C ATOM 0 HA PRO A 24 1.891 4.928 -9.570 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.029 6.408 -12.294 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.012 6.735 -10.880 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.078 5.371 -12.942 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.476 4.898 -11.303 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.627 3.545 -13.258 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.578 2.828 -11.972 1.00 0.00 H new ATOM 353 N GLY A 25 -0.139 6.162 -9.326 1.00 0.00 N ATOM 354 CA GLY A 25 -1.488 6.727 -9.070 1.00 0.00 C ATOM 355 C GLY A 25 -2.570 5.730 -8.590 1.00 0.00 C ATOM 356 O GLY A 25 -3.281 6.022 -7.625 1.00 0.00 O ATOM 0 H GLY A 25 0.474 6.163 -8.510 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.393 7.514 -8.322 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.841 7.199 -9.987 1.00 0.00 H new ATOM 360 N GLN A 26 -2.703 4.577 -9.275 1.00 0.00 N ATOM 361 CA GLN A 26 -3.750 3.552 -8.999 1.00 0.00 C ATOM 362 C GLN A 26 -3.780 2.904 -7.579 1.00 0.00 C ATOM 363 O GLN A 26 -4.854 2.427 -7.204 1.00 0.00 O ATOM 364 CB GLN A 26 -3.638 2.428 -10.070 1.00 0.00 C ATOM 365 CG GLN A 26 -4.120 2.818 -11.490 1.00 0.00 C ATOM 366 CD GLN A 26 -3.824 1.790 -12.598 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.156 2.097 -13.584 1.00 0.00 O ATOM 368 NE2 GLN A 26 -4.324 0.568 -12.501 1.00 0.00 N ATOM 0 H GLN A 26 -2.084 4.321 -10.045 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.686 4.109 -9.044 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.597 2.110 -10.132 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.215 1.567 -9.732 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.196 2.988 -11.455 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.656 3.765 -11.764 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.879 0.307 -11.686 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.154 -0.113 -13.241 1.00 0.00 H new ATOM 377 N CYS A 27 -2.677 2.864 -6.792 1.00 0.00 N ATOM 378 CA CYS A 27 -2.685 2.210 -5.454 1.00 0.00 C ATOM 379 C CYS A 27 -3.474 3.040 -4.396 1.00 0.00 C ATOM 380 O CYS A 27 -3.040 4.113 -3.962 1.00 0.00 O ATOM 381 CB CYS A 27 -1.243 1.935 -4.994 1.00 0.00 C ATOM 382 SG CYS A 27 -1.278 0.972 -3.467 1.00 0.00 S ATOM 0 H CYS A 27 -1.779 3.271 -7.054 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.209 1.259 -5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.699 1.392 -5.767 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.715 2.875 -4.833 1.00 0.00 H new ATOM 387 N ARG A 28 -4.647 2.506 -4.014 1.00 0.00 N ATOM 388 CA ARG A 28 -5.601 3.161 -3.079 1.00 0.00 C ATOM 389 C ARG A 28 -5.441 2.578 -1.650 1.00 0.00 C ATOM 390 O ARG A 28 -5.142 1.392 -1.484 1.00 0.00 O ATOM 391 CB ARG A 28 -7.062 2.929 -3.559 1.00 0.00 C ATOM 392 CG ARG A 28 -7.434 3.334 -5.001 1.00 0.00 C ATOM 393 CD ARG A 28 -7.112 4.790 -5.384 1.00 0.00 C ATOM 394 NE ARG A 28 -7.502 5.024 -6.792 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.091 6.064 -7.540 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.325 7.052 -7.084 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.474 6.112 -8.803 1.00 0.00 N ATOM 0 H ARG A 28 -4.970 1.597 -4.345 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.385 4.229 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.285 1.868 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.724 3.469 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.913 2.671 -5.692 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.502 3.167 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.646 5.477 -4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.048 4.986 -5.252 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.128 4.347 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.014 7.049 -6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.049 7.812 -7.706 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.065 5.374 -9.185 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.179 6.888 -9.396 1.00 0.00 H new ATOM 411 N PHE A 29 -5.654 3.421 -0.623 1.00 0.00 N ATOM 412 CA PHE A 29 -5.428 3.037 0.799 1.00 0.00 C ATOM 413 C PHE A 29 -6.761 3.254 1.587 1.00 0.00 C ATOM 414 O PHE A 29 -6.972 4.367 2.084 1.00 0.00 O ATOM 415 CB PHE A 29 -4.215 3.830 1.382 1.00 0.00 C ATOM 416 CG PHE A 29 -2.829 3.270 0.994 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.332 3.434 -0.305 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.072 2.549 1.926 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.126 2.851 -0.677 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.853 1.985 1.557 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.389 2.128 0.253 1.00 0.00 C ATOM 0 H PHE A 29 -5.984 4.379 -0.744 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.163 1.984 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.280 4.865 1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.295 3.842 2.469 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.890 4.017 -1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.435 2.430 2.936 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.762 2.960 -1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.269 1.438 2.282 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.548 1.675 -0.037 1.00 0.00 H new ATOM 431 N PRO A 30 -7.675 2.246 1.749 1.00 0.00 N ATOM 432 CA PRO A 30 -8.929 2.402 2.534 1.00 0.00 C ATOM 433 C PRO A 30 -8.716 2.267 4.075 1.00 0.00 C ATOM 434 O PRO A 30 -7.786 1.604 4.550 1.00 0.00 O ATOM 435 CB PRO A 30 -9.820 1.297 1.937 1.00 0.00 C ATOM 436 CG PRO A 30 -8.863 0.200 1.476 1.00 0.00 C ATOM 437 CD PRO A 30 -7.584 0.934 1.076 1.00 0.00 C ATOM 0 HA PRO A 30 -9.368 3.397 2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.523 0.917 2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.410 1.677 1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.673 -0.519 2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.277 -0.358 0.636 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.697 0.386 1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.515 1.048 -0.006 1.00 0.00 H new ATOM 445 N ARG A 31 -9.607 2.920 4.840 1.00 0.00 N ATOM 446 CA ARG A 31 -9.454 3.097 6.310 1.00 0.00 C ATOM 447 C ARG A 31 -9.698 1.810 7.167 1.00 0.00 C ATOM 448 O ARG A 31 -10.254 0.807 6.702 1.00 0.00 O ATOM 449 CB ARG A 31 -10.353 4.293 6.750 1.00 0.00 C ATOM 450 CG ARG A 31 -11.892 4.108 6.651 1.00 0.00 C ATOM 451 CD ARG A 31 -12.720 5.316 7.134 1.00 0.00 C ATOM 452 NE ARG A 31 -12.670 5.489 8.608 1.00 0.00 N ATOM 453 CZ ARG A 31 -13.271 6.491 9.279 1.00 0.00 C ATOM 454 NH1 ARG A 31 -13.988 7.452 8.698 1.00 0.00 N ATOM 455 NH2 ARG A 31 -13.142 6.522 10.593 1.00 0.00 N ATOM 0 H ARG A 31 -10.456 3.343 4.465 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.405 3.316 6.508 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.109 4.534 7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.079 5.159 6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -12.153 3.898 5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -12.177 3.233 7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -12.350 6.221 6.653 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -13.757 5.190 6.822 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.145 4.802 9.149 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -14.108 7.457 7.685 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.417 8.182 9.266 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.600 5.801 11.069 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.584 7.267 11.131 1.00 0.00 H new ATOM 469 N GLY A 32 -9.266 1.873 8.441 1.00 0.00 N ATOM 470 CA GLY A 32 -9.578 0.838 9.451 1.00 0.00 C ATOM 471 C GLY A 32 -8.731 -0.438 9.320 1.00 0.00 C ATOM 472 O GLY A 32 -7.497 -0.374 9.297 1.00 0.00 O ATOM 0 H GLY A 32 -8.694 2.637 8.800 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.431 1.259 10.445 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.632 0.572 9.370 1.00 0.00 H new ATOM 476 N ASP A 33 -9.423 -1.583 9.218 1.00 0.00 N ATOM 477 CA ASP A 33 -8.789 -2.875 8.840 1.00 0.00 C ATOM 478 C ASP A 33 -9.227 -3.256 7.389 1.00 0.00 C ATOM 479 O ASP A 33 -9.898 -4.269 7.168 1.00 0.00 O ATOM 480 CB ASP A 33 -9.140 -3.918 9.939 1.00 0.00 C ATOM 481 CG ASP A 33 -8.360 -5.238 9.842 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.187 -5.280 10.275 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.918 -6.235 9.333 1.00 0.00 O ATOM 0 H ASP A 33 -10.426 -1.650 9.391 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.701 -2.821 8.802 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.954 -3.473 10.916 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.206 -4.137 9.886 1.00 0.00 H new ATOM 488 N ALA A 34 -8.804 -2.436 6.404 1.00 0.00 N ATOM 489 CA ALA A 34 -9.010 -2.710 4.963 1.00 0.00 C ATOM 490 C ALA A 34 -7.659 -2.510 4.231 1.00 0.00 C ATOM 491 O ALA A 34 -7.021 -1.453 4.313 1.00 0.00 O ATOM 492 CB ALA A 34 -10.101 -1.791 4.393 1.00 0.00 C ATOM 0 H ALA A 34 -8.309 -1.563 6.584 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.348 -3.736 4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.240 -2.005 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.037 -1.964 4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.801 -0.750 4.517 1.00 0.00 H new ATOM 498 N ASP A 35 -7.243 -3.563 3.514 1.00 0.00 N ATOM 499 CA ASP A 35 -5.899 -3.642 2.874 1.00 0.00 C ATOM 500 C ASP A 35 -5.800 -2.804 1.549 1.00 0.00 C ATOM 501 O ASP A 35 -6.813 -2.679 0.849 1.00 0.00 O ATOM 502 CB ASP A 35 -5.526 -5.121 2.579 1.00 0.00 C ATOM 503 CG ASP A 35 -5.207 -5.971 3.818 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.031 -6.001 4.243 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.131 -6.610 4.368 1.00 0.00 O ATOM 0 H ASP A 35 -7.819 -4.389 3.355 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.194 -3.212 3.585 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.351 -5.587 2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.662 -5.136 1.915 1.00 0.00 H new ATOM 510 N PRO A 36 -4.617 -2.241 1.149 1.00 0.00 N ATOM 511 CA PRO A 36 -4.503 -1.372 -0.048 1.00 0.00 C ATOM 512 C PRO A 36 -4.597 -2.137 -1.400 1.00 0.00 C ATOM 513 O PRO A 36 -3.886 -3.118 -1.637 1.00 0.00 O ATOM 514 CB PRO A 36 -3.161 -0.650 0.166 1.00 0.00 C ATOM 515 CG PRO A 36 -2.346 -1.523 1.118 1.00 0.00 C ATOM 516 CD PRO A 36 -3.376 -2.285 1.950 1.00 0.00 C ATOM 0 HA PRO A 36 -5.340 -0.679 -0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.638 -0.515 -0.781 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.318 0.343 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.701 -2.208 0.568 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.700 -0.916 1.752 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.058 -3.312 2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.518 -1.820 2.926 1.00 0.00 H new ATOM 524 N TYR A 37 -5.514 -1.665 -2.259 1.00 0.00 N ATOM 525 CA TYR A 37 -5.891 -2.343 -3.529 1.00 0.00 C ATOM 526 C TYR A 37 -5.462 -1.497 -4.761 1.00 0.00 C ATOM 527 O TYR A 37 -5.540 -0.263 -4.751 1.00 0.00 O ATOM 528 CB TYR A 37 -7.422 -2.650 -3.535 1.00 0.00 C ATOM 529 CG TYR A 37 -8.399 -1.453 -3.471 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.794 -0.797 -4.643 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.845 -0.976 -2.235 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.607 0.331 -4.575 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.661 0.150 -2.168 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.043 0.803 -3.339 1.00 0.00 C ATOM 535 OH TYR A 37 -10.814 1.934 -3.272 1.00 0.00 O ATOM 0 H TYR A 37 -6.024 -0.796 -2.099 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.358 -3.291 -3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.646 -3.217 -4.439 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.636 -3.302 -2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.467 -1.167 -5.603 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.555 -1.484 -1.327 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.900 0.841 -5.481 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.998 0.517 -1.210 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.033 2.125 -2.336 1.00 0.00 H new ATOM 545 N CYS A 38 -5.091 -2.185 -5.853 1.00 0.00 N ATOM 546 CA CYS A 38 -4.847 -1.536 -7.167 1.00 0.00 C ATOM 547 C CYS A 38 -6.190 -1.278 -7.909 1.00 0.00 C ATOM 548 O CYS A 38 -7.053 -2.162 -7.976 1.00 0.00 O ATOM 549 CB CYS A 38 -3.913 -2.437 -7.993 1.00 0.00 C ATOM 550 SG CYS A 38 -3.234 -1.486 -9.358 1.00 0.00 S ATOM 0 H CYS A 38 -4.951 -3.195 -5.859 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.371 -0.566 -7.021 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.109 -2.821 -7.365 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.461 -3.300 -8.372 1.00 0.00 H new ATOM 555 N GLU A 39 -6.365 -0.058 -8.449 1.00 0.00 N ATOM 556 CA GLU A 39 -7.664 0.394 -9.011 1.00 0.00 C ATOM 557 C GLU A 39 -7.865 -0.158 -10.443 1.00 0.00 C ATOM 558 O GLU A 39 -7.241 0.349 -11.402 1.00 0.00 O ATOM 559 CB GLU A 39 -7.734 1.946 -8.942 1.00 0.00 C ATOM 560 CG GLU A 39 -9.112 2.579 -9.243 1.00 0.00 C ATOM 561 CD GLU A 39 -10.158 2.356 -8.144 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.243 3.187 -7.213 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.896 1.347 -8.205 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.660 -1.112 -10.605 1.00 0.00 O ATOM 0 H GLU A 39 -5.623 0.640 -8.511 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.488 -0.003 -8.419 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.423 2.259 -7.945 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.008 2.354 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.982 3.651 -9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.491 2.169 -10.179 1.00 0.00 H new TER 571 GLU A 39