USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 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 9 GLN :FLIP amide:sc= 0.993 F(o=-0.091,f=0.99) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-0.79) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.61 K(o=-2.6,f=-5.7!) USER MOD Single : A 32 HIS : no HD1:sc= -6.1! C(o=-6.1!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 3.573 -6.584 -9.430 1.00 0.00 N ATOM 54 CA CYS A 5 3.617 -7.938 -9.954 1.00 0.00 C ATOM 55 C CYS A 5 3.435 -7.872 -11.472 1.00 0.00 C ATOM 56 O CYS A 5 2.378 -8.228 -11.990 1.00 0.00 O ATOM 57 CB CYS A 5 2.570 -8.836 -9.292 1.00 0.00 C ATOM 58 SG CYS A 5 2.269 -10.425 -10.150 1.00 0.00 S ATOM 0 HA CYS A 5 4.583 -8.388 -9.724 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.885 -9.045 -8.270 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.629 -8.289 -9.230 1.00 0.00 H new ATOM 63 N PRO A 6 4.509 -7.401 -12.160 1.00 0.00 N ATOM 64 CA PRO A 6 4.478 -7.283 -13.608 1.00 0.00 C ATOM 65 C PRO A 6 4.610 -8.655 -14.272 1.00 0.00 C ATOM 66 O PRO A 6 4.833 -9.658 -13.596 1.00 0.00 O ATOM 67 CB PRO A 6 5.623 -6.345 -13.951 1.00 0.00 C ATOM 68 CG PRO A 6 6.537 -6.340 -12.736 1.00 0.00 C ATOM 69 CD PRO A 6 5.778 -6.970 -11.580 1.00 0.00 C ATOM 0 HA PRO A 6 3.532 -6.887 -13.978 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.155 -6.687 -14.839 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.255 -5.342 -14.167 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.450 -6.898 -12.943 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.836 -5.322 -12.487 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.327 -7.812 -11.158 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.622 -6.255 -10.772 1.00 0.00 H new ATOM 77 N PRO A 7 4.462 -8.655 -15.624 1.00 0.00 N ATOM 78 CA PRO A 7 4.562 -9.887 -16.388 1.00 0.00 C ATOM 79 C PRO A 7 6.019 -10.339 -16.512 1.00 0.00 C ATOM 80 O PRO A 7 6.934 -9.520 -16.446 1.00 0.00 O ATOM 81 CB PRO A 7 3.922 -9.572 -17.730 1.00 0.00 C ATOM 82 CG PRO A 7 3.906 -8.056 -17.838 1.00 0.00 C ATOM 83 CD PRO A 7 4.197 -7.487 -16.459 1.00 0.00 C ATOM 0 HA PRO A 7 4.054 -10.722 -15.906 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.490 -10.016 -18.548 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.912 -9.978 -17.786 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.652 -7.717 -18.556 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.937 -7.709 -18.197 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.054 -6.814 -16.481 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.351 -6.914 -16.081 1.00 0.00 H new ATOM 91 N GLY A 8 6.188 -11.641 -16.690 1.00 0.00 N ATOM 92 CA GLY A 8 7.518 -12.211 -16.824 1.00 0.00 C ATOM 93 C GLY A 8 7.451 -13.734 -16.953 1.00 0.00 C ATOM 94 O GLY A 8 7.708 -14.454 -15.989 1.00 0.00 O ATOM 0 H GLY A 8 5.426 -12.317 -16.745 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.012 -11.790 -17.700 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.122 -11.942 -15.957 1.00 0.00 H new ATOM 98 N GLN A 9 7.105 -14.180 -18.152 1.00 0.00 N ATOM 99 CA GLN A 9 7.001 -15.604 -18.419 1.00 0.00 C ATOM 100 C GLN A 9 7.670 -15.945 -19.752 1.00 0.00 C ATOM 101 O GLN A 9 7.388 -16.984 -20.345 1.00 0.00 O ATOM 102 CB GLN A 9 5.540 -16.059 -18.407 1.00 0.00 C ATOM 103 CG GLN A 9 5.426 -17.525 -17.982 1.00 0.00 C ATOM 104 CD GLN A 9 4.741 -18.358 -19.067 1.00 0.00 C ATOM 105 OE1 GLN A 9 3.467 -18.641 -18.809 1.00 0.00 O flip ATOM 106 NE2 GLN A 9 5.330 -18.721 -20.072 1.00 0.00 N flip ATOM 0 H GLN A 9 6.893 -13.580 -18.949 1.00 0.00 H new ATOM 0 HA GLN A 9 7.521 -16.141 -17.626 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.966 -15.433 -17.724 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.107 -15.929 -19.399 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.419 -17.928 -17.782 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.860 -17.595 -17.053 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.309 -18.469 -20.208 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.843 -19.276 -20.776 1.00 0.00 H new ATOM 115 N PHE A 10 8.545 -15.048 -20.184 1.00 0.00 N ATOM 116 CA PHE A 10 9.257 -15.241 -21.436 1.00 0.00 C ATOM 117 C PHE A 10 10.186 -16.454 -21.358 1.00 0.00 C ATOM 118 O PHE A 10 9.987 -17.340 -20.528 1.00 0.00 O ATOM 119 CB PHE A 10 10.098 -13.984 -21.670 1.00 0.00 C ATOM 120 CG PHE A 10 11.185 -13.758 -20.617 1.00 0.00 C ATOM 121 CD1 PHE A 10 11.153 -14.450 -19.446 1.00 0.00 C ATOM 122 CD2 PHE A 10 12.183 -12.864 -20.850 1.00 0.00 C ATOM 123 CE1 PHE A 10 12.161 -14.240 -18.469 1.00 0.00 C ATOM 124 CE2 PHE A 10 13.191 -12.653 -19.873 1.00 0.00 C ATOM 125 CZ PHE A 10 13.159 -13.346 -18.703 1.00 0.00 C ATOM 0 H PHE A 10 8.777 -14.186 -19.690 1.00 0.00 H new ATOM 0 HA PHE A 10 8.547 -15.413 -22.245 1.00 0.00 H new ATOM 0 HB2 PHE A 10 10.566 -14.050 -22.652 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.439 -13.116 -21.689 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.360 -15.159 -19.260 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.209 -12.314 -21.779 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.136 -14.790 -17.540 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.983 -11.943 -20.059 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.926 -13.186 -17.960 1.00 0.00 H new ATOM 135 N ARG A 11 11.180 -16.455 -22.233 1.00 0.00 N ATOM 136 CA ARG A 11 12.140 -17.546 -22.274 1.00 0.00 C ATOM 137 C ARG A 11 13.518 -17.057 -21.821 1.00 0.00 C ATOM 138 O ARG A 11 14.526 -17.716 -22.069 1.00 0.00 O ATOM 139 CB ARG A 11 12.252 -18.129 -23.684 1.00 0.00 C ATOM 140 CG ARG A 11 11.926 -19.624 -23.686 1.00 0.00 C ATOM 141 CD ARG A 11 12.815 -20.377 -24.678 1.00 0.00 C ATOM 142 NE ARG A 11 12.354 -20.128 -26.062 1.00 0.00 N ATOM 143 CZ ARG A 11 12.753 -20.845 -27.133 1.00 0.00 C ATOM 144 NH1 ARG A 11 13.626 -21.865 -26.989 1.00 0.00 N ATOM 145 NH2 ARG A 11 12.277 -20.535 -28.325 1.00 0.00 N ATOM 0 H ARG A 11 11.342 -15.718 -22.919 1.00 0.00 H new ATOM 0 HA ARG A 11 11.786 -18.325 -21.598 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.571 -17.604 -24.354 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.260 -17.972 -24.067 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.066 -20.032 -22.685 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.878 -19.771 -23.947 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.851 -20.055 -24.568 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.789 -21.445 -24.464 1.00 0.00 H new ATOM 0 HE ARG A 11 11.693 -19.366 -26.216 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.989 -22.099 -26.065 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.922 -22.402 -27.804 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.618 -19.763 -28.426 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.569 -21.067 -29.145 1.00 0.00 H new ATOM 158 N CYS A 12 13.516 -15.906 -21.165 1.00 0.00 N ATOM 159 CA CYS A 12 14.753 -15.322 -20.675 1.00 0.00 C ATOM 160 C CYS A 12 15.510 -14.732 -21.866 1.00 0.00 C ATOM 161 O CYS A 12 16.659 -15.092 -22.116 1.00 0.00 O ATOM 162 CB CYS A 12 15.597 -16.344 -19.911 1.00 0.00 C ATOM 163 SG CYS A 12 16.825 -15.620 -18.763 1.00 0.00 S ATOM 0 H CYS A 12 12.677 -15.362 -20.961 1.00 0.00 H new ATOM 0 HA CYS A 12 14.527 -14.530 -19.961 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.930 -16.994 -19.345 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.120 -16.973 -20.631 1.00 0.00 H new ATOM 168 N SER A 13 14.835 -13.835 -22.570 1.00 0.00 N ATOM 169 CA SER A 13 15.430 -13.191 -23.729 1.00 0.00 C ATOM 170 C SER A 13 14.922 -11.753 -23.848 1.00 0.00 C ATOM 171 O SER A 13 15.150 -11.092 -24.859 1.00 0.00 O ATOM 172 CB SER A 13 15.122 -13.970 -25.010 1.00 0.00 C ATOM 173 OG SER A 13 13.797 -14.493 -25.012 1.00 0.00 O ATOM 0 H SER A 13 13.882 -13.539 -22.360 1.00 0.00 H new ATOM 0 HA SER A 13 16.512 -13.177 -23.595 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.255 -13.317 -25.872 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.835 -14.788 -25.117 1.00 0.00 H new ATOM 0 HG SER A 13 13.639 -14.982 -25.847 1.00 0.00 H new ATOM 179 N GLU A 14 14.241 -11.312 -22.800 1.00 0.00 N ATOM 180 CA GLU A 14 13.699 -9.964 -22.774 1.00 0.00 C ATOM 181 C GLU A 14 12.840 -9.762 -21.524 1.00 0.00 C ATOM 182 O GLU A 14 11.753 -10.326 -21.415 1.00 0.00 O ATOM 183 CB GLU A 14 12.897 -9.671 -24.043 1.00 0.00 C ATOM 184 CG GLU A 14 11.947 -10.825 -24.370 1.00 0.00 C ATOM 185 CD GLU A 14 11.159 -10.540 -25.651 1.00 0.00 C ATOM 186 OE1 GLU A 14 10.120 -9.866 -25.602 1.00 0.00 O ATOM 187 OE2 GLU A 14 11.664 -11.047 -26.725 1.00 0.00 O ATOM 0 H GLU A 14 14.052 -11.864 -21.963 1.00 0.00 H new ATOM 0 HA GLU A 14 14.530 -9.260 -22.738 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.326 -8.751 -23.913 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.578 -9.508 -24.878 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.516 -11.747 -24.486 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.257 -10.979 -23.541 1.00 0.00 H new ATOM 195 N PRO A 15 13.375 -8.933 -20.587 1.00 0.00 N ATOM 196 CA PRO A 15 12.669 -8.650 -19.349 1.00 0.00 C ATOM 197 C PRO A 15 11.506 -7.684 -19.589 1.00 0.00 C ATOM 198 O PRO A 15 11.721 -6.515 -19.907 1.00 0.00 O ATOM 199 CB PRO A 15 13.726 -8.085 -18.414 1.00 0.00 C ATOM 200 CG PRO A 15 14.875 -7.640 -19.304 1.00 0.00 C ATOM 201 CD PRO A 15 14.660 -8.247 -20.681 1.00 0.00 C ATOM 0 HA PRO A 15 12.206 -9.537 -18.917 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.331 -7.248 -17.838 1.00 0.00 H new ATOM 0 HB3 PRO A 15 14.056 -8.837 -17.697 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.910 -6.552 -19.367 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.828 -7.966 -18.888 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.643 -7.479 -21.454 1.00 0.00 H new ATOM 0 HD3 PRO A 15 15.461 -8.940 -20.938 1.00 0.00 H new ATOM 209 N PRO A 16 10.269 -8.223 -19.424 1.00 0.00 N ATOM 210 CA PRO A 16 9.072 -7.423 -19.620 1.00 0.00 C ATOM 211 C PRO A 16 8.852 -6.470 -18.443 1.00 0.00 C ATOM 212 O PRO A 16 8.527 -5.299 -18.640 1.00 0.00 O ATOM 213 CB PRO A 16 7.947 -8.431 -19.786 1.00 0.00 C ATOM 214 CG PRO A 16 8.472 -9.739 -19.217 1.00 0.00 C ATOM 215 CD PRO A 16 9.977 -9.603 -19.049 1.00 0.00 C ATOM 0 HA PRO A 16 9.138 -6.774 -20.493 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.051 -8.107 -19.257 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.675 -8.543 -20.835 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.999 -9.956 -18.259 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.236 -10.568 -19.884 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.281 -9.807 -18.022 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.512 -10.308 -19.686 1.00 0.00 H new ATOM 223 N GLY A 17 9.037 -7.006 -17.246 1.00 0.00 N ATOM 224 CA GLY A 17 8.862 -6.218 -16.038 1.00 0.00 C ATOM 225 C GLY A 17 9.582 -6.864 -14.852 1.00 0.00 C ATOM 226 O GLY A 17 9.130 -7.880 -14.326 1.00 0.00 O ATOM 0 H GLY A 17 9.306 -7.977 -17.087 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.248 -5.211 -16.197 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.800 -6.121 -15.814 1.00 0.00 H new ATOM 230 N ALA A 18 10.690 -6.249 -14.467 1.00 0.00 N ATOM 231 CA ALA A 18 11.477 -6.752 -13.354 1.00 0.00 C ATOM 232 C ALA A 18 10.786 -6.384 -12.039 1.00 0.00 C ATOM 233 O ALA A 18 10.456 -5.221 -11.813 1.00 0.00 O ATOM 234 CB ALA A 18 12.900 -6.196 -13.441 1.00 0.00 C ATOM 0 H ALA A 18 11.062 -5.407 -14.906 1.00 0.00 H new ATOM 0 HA ALA A 18 11.549 -7.839 -13.396 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.490 -6.574 -12.606 1.00 0.00 H new ATOM 0 HB2 ALA A 18 13.357 -6.510 -14.379 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.868 -5.107 -13.400 1.00 0.00 H new ATOM 240 N HIS A 19 10.589 -7.396 -11.208 1.00 0.00 N ATOM 241 CA HIS A 19 9.944 -7.193 -9.922 1.00 0.00 C ATOM 242 C HIS A 19 9.829 -8.530 -9.188 1.00 0.00 C ATOM 243 O HIS A 19 8.802 -9.201 -9.269 1.00 0.00 O ATOM 244 CB HIS A 19 8.593 -6.494 -10.096 1.00 0.00 C ATOM 245 CG HIS A 19 8.593 -5.045 -9.673 1.00 0.00 C ATOM 246 ND1 HIS A 19 8.928 -4.636 -8.394 1.00 0.00 N ATOM 247 CD2 HIS A 19 8.296 -3.913 -10.374 1.00 0.00 C ATOM 248 CE1 HIS A 19 8.832 -3.316 -8.338 1.00 0.00 C ATOM 249 NE2 HIS A 19 8.440 -2.869 -9.566 1.00 0.00 N ATOM 0 H HIS A 19 10.865 -8.359 -11.400 1.00 0.00 H new ATOM 0 HA HIS A 19 10.554 -6.532 -9.306 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.295 -6.556 -11.143 1.00 0.00 H new ATOM 0 HB3 HIS A 19 7.841 -7.031 -9.518 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.995 -3.873 -11.410 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.029 -2.701 -7.472 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.283 -1.894 -9.821 1.00 0.00 H new ATOM 257 N GLY A 20 10.899 -8.878 -8.488 1.00 0.00 N ATOM 258 CA GLY A 20 10.932 -10.123 -7.740 1.00 0.00 C ATOM 259 C GLY A 20 9.689 -10.267 -6.859 1.00 0.00 C ATOM 260 O GLY A 20 9.362 -11.366 -6.415 1.00 0.00 O ATOM 0 H GLY A 20 11.750 -8.319 -8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.992 -10.964 -8.430 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.828 -10.155 -7.119 1.00 0.00 H new ATOM 264 N GLU A 21 9.031 -9.139 -6.632 1.00 0.00 N ATOM 265 CA GLU A 21 7.832 -9.125 -5.811 1.00 0.00 C ATOM 266 C GLU A 21 6.843 -10.187 -6.298 1.00 0.00 C ATOM 267 O GLU A 21 6.046 -10.702 -5.517 1.00 0.00 O ATOM 268 CB GLU A 21 7.188 -7.738 -5.805 1.00 0.00 C ATOM 269 CG GLU A 21 6.431 -7.490 -4.499 1.00 0.00 C ATOM 270 CD GLU A 21 7.396 -7.135 -3.365 1.00 0.00 C ATOM 271 OE1 GLU A 21 7.924 -6.013 -3.329 1.00 0.00 O ATOM 272 OE2 GLU A 21 7.590 -8.072 -2.500 1.00 0.00 O ATOM 0 H GLU A 21 9.305 -8.229 -7.002 1.00 0.00 H new ATOM 0 HA GLU A 21 8.114 -9.362 -4.785 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.956 -6.976 -5.934 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.504 -7.647 -6.649 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.714 -6.681 -4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.860 -8.379 -4.231 1.00 0.00 H new ATOM 280 N CYS A 22 6.928 -10.481 -7.587 1.00 0.00 N ATOM 281 CA CYS A 22 6.051 -11.472 -8.188 1.00 0.00 C ATOM 282 C CYS A 22 6.911 -12.462 -8.975 1.00 0.00 C ATOM 283 O CYS A 22 7.175 -13.569 -8.507 1.00 0.00 O ATOM 284 CB CYS A 22 4.981 -10.821 -9.067 1.00 0.00 C ATOM 285 SG CYS A 22 3.562 -11.901 -9.477 1.00 0.00 S ATOM 0 H CYS A 22 7.591 -10.051 -8.232 1.00 0.00 H new ATOM 0 HA CYS A 22 5.511 -12.005 -7.406 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.607 -9.931 -8.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.446 -10.488 -9.995 1.00 0.00 H new ATOM 290 N TYR A 23 7.325 -12.029 -10.156 1.00 0.00 N ATOM 291 CA TYR A 23 8.151 -12.863 -11.012 1.00 0.00 C ATOM 292 C TYR A 23 9.637 -12.652 -10.716 1.00 0.00 C ATOM 293 O TYR A 23 10.021 -11.631 -10.147 1.00 0.00 O ATOM 294 CB TYR A 23 7.860 -12.415 -12.446 1.00 0.00 C ATOM 295 CG TYR A 23 6.458 -12.780 -12.940 1.00 0.00 C ATOM 296 CD1 TYR A 23 5.389 -11.956 -12.653 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.263 -13.934 -13.671 1.00 0.00 C ATOM 298 CE1 TYR A 23 4.070 -12.299 -13.118 1.00 0.00 C ATOM 299 CE2 TYR A 23 4.944 -14.277 -14.136 1.00 0.00 C ATOM 300 CZ TYR A 23 3.913 -13.443 -13.836 1.00 0.00 C ATOM 301 OH TYR A 23 2.667 -13.768 -14.275 1.00 0.00 O ATOM 0 H TYR A 23 7.104 -11.111 -10.541 1.00 0.00 H new ATOM 0 HA TYR A 23 7.928 -13.918 -10.850 1.00 0.00 H new ATOM 0 HB2 TYR A 23 7.987 -11.334 -12.511 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.597 -12.863 -13.112 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.542 -11.054 -12.080 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.099 -14.580 -13.894 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.225 -11.662 -12.901 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.777 -15.176 -14.710 1.00 0.00 H new ATOM 0 HH TYR A 23 2.706 -14.610 -14.775 1.00 0.00 H new ATOM 311 N PRO A 24 10.454 -13.659 -11.127 1.00 0.00 N ATOM 312 CA PRO A 24 11.889 -13.593 -10.911 1.00 0.00 C ATOM 313 C PRO A 24 12.546 -12.615 -11.888 1.00 0.00 C ATOM 314 O PRO A 24 13.770 -12.501 -11.929 1.00 0.00 O ATOM 315 CB PRO A 24 12.379 -15.022 -11.082 1.00 0.00 C ATOM 316 CG PRO A 24 11.281 -15.751 -11.839 1.00 0.00 C ATOM 317 CD PRO A 24 10.034 -14.882 -11.804 1.00 0.00 C ATOM 0 HA PRO A 24 12.149 -13.213 -9.923 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.318 -15.049 -11.634 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.564 -15.490 -10.115 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.587 -15.938 -12.868 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.083 -16.721 -11.384 1.00 0.00 H new ATOM 0 HD2 PRO A 24 9.669 -14.673 -12.809 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.223 -15.374 -11.266 1.00 0.00 H new ATOM 325 N GLN A 25 11.703 -11.936 -12.652 1.00 0.00 N ATOM 326 CA GLN A 25 12.186 -10.972 -13.626 1.00 0.00 C ATOM 327 C GLN A 25 13.317 -10.133 -13.027 1.00 0.00 C ATOM 328 O GLN A 25 14.166 -9.620 -13.754 1.00 0.00 O ATOM 329 CB GLN A 25 11.048 -10.080 -14.126 1.00 0.00 C ATOM 330 CG GLN A 25 10.005 -10.899 -14.891 1.00 0.00 C ATOM 331 CD GLN A 25 10.677 -11.876 -15.858 1.00 0.00 C ATOM 332 OE1 GLN A 25 11.147 -11.510 -16.923 1.00 0.00 O ATOM 333 NE2 GLN A 25 10.696 -13.135 -15.429 1.00 0.00 N ATOM 0 H GLN A 25 10.688 -12.034 -12.616 1.00 0.00 H new ATOM 0 HA GLN A 25 12.579 -11.518 -14.484 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.575 -9.580 -13.281 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.450 -9.300 -14.773 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.382 -11.450 -14.187 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.346 -10.230 -15.444 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.284 -13.373 -14.527 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.122 -13.863 -16.002 1.00 0.00 H new ATOM 342 N ASP A 26 13.291 -10.020 -11.707 1.00 0.00 N ATOM 343 CA ASP A 26 14.304 -9.252 -11.003 1.00 0.00 C ATOM 344 C ASP A 26 15.688 -9.639 -11.526 1.00 0.00 C ATOM 345 O ASP A 26 16.522 -8.773 -11.787 1.00 0.00 O ATOM 346 CB ASP A 26 14.268 -9.542 -9.501 1.00 0.00 C ATOM 347 CG ASP A 26 15.577 -9.265 -8.758 1.00 0.00 C ATOM 348 OD1 ASP A 26 15.740 -8.214 -8.121 1.00 0.00 O ATOM 349 OD2 ASP A 26 16.465 -10.196 -8.852 1.00 0.00 O ATOM 0 H ASP A 26 12.585 -10.447 -11.107 1.00 0.00 H new ATOM 0 HA ASP A 26 14.103 -8.194 -11.172 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.477 -8.943 -9.049 1.00 0.00 H new ATOM 0 HB3 ASP A 26 13.999 -10.588 -9.354 1.00 0.00 H new ATOM 355 N TRP A 27 15.890 -10.941 -11.666 1.00 0.00 N ATOM 356 CA TRP A 27 17.159 -11.454 -12.154 1.00 0.00 C ATOM 357 C TRP A 27 17.618 -10.560 -13.307 1.00 0.00 C ATOM 358 O TRP A 27 18.766 -10.119 -13.336 1.00 0.00 O ATOM 359 CB TRP A 27 17.039 -12.927 -12.551 1.00 0.00 C ATOM 360 CG TRP A 27 17.446 -13.904 -11.446 1.00 0.00 C ATOM 361 CD1 TRP A 27 16.651 -14.675 -10.692 1.00 0.00 C ATOM 362 CD2 TRP A 27 18.790 -14.186 -11.000 1.00 0.00 C ATOM 363 NE1 TRP A 27 17.380 -15.430 -9.796 1.00 0.00 N ATOM 364 CE2 TRP A 27 18.722 -15.123 -9.990 1.00 0.00 C ATOM 365 CE3 TRP A 27 20.021 -13.666 -11.436 1.00 0.00 C ATOM 366 CZ2 TRP A 27 19.852 -15.622 -9.330 1.00 0.00 C ATOM 367 CZ3 TRP A 27 21.140 -14.174 -10.767 1.00 0.00 C ATOM 368 CH2 TRP A 27 21.090 -15.118 -9.747 1.00 0.00 C ATOM 0 H TRP A 27 15.196 -11.656 -11.450 1.00 0.00 H new ATOM 0 HA TRP A 27 17.914 -11.425 -11.369 1.00 0.00 H new ATOM 0 HB2 TRP A 27 16.009 -13.132 -12.841 1.00 0.00 H new ATOM 0 HB3 TRP A 27 17.660 -13.108 -13.429 1.00 0.00 H new ATOM 0 HD1 TRP A 27 15.575 -14.702 -10.775 1.00 0.00 H new ATOM 0 HE1 TRP A 27 17.004 -16.091 -9.117 1.00 0.00 H new ATOM 0 HE3 TRP A 27 20.097 -12.932 -12.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 19.773 -16.356 -8.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 22.111 -13.807 -11.064 1.00 0.00 H new ATOM 0 HH2 TRP A 27 22.001 -15.460 -9.279 1.00 0.00 H new ATOM 379 N LEU A 28 16.697 -10.317 -14.228 1.00 0.00 N ATOM 380 CA LEU A 28 16.993 -9.483 -15.381 1.00 0.00 C ATOM 381 C LEU A 28 17.444 -8.101 -14.902 1.00 0.00 C ATOM 382 O LEU A 28 17.040 -7.649 -13.832 1.00 0.00 O ATOM 383 CB LEU A 28 15.798 -9.444 -16.335 1.00 0.00 C ATOM 384 CG LEU A 28 15.323 -10.797 -16.871 1.00 0.00 C ATOM 385 CD1 LEU A 28 14.024 -11.230 -16.189 1.00 0.00 C ATOM 386 CD2 LEU A 28 15.189 -10.766 -18.394 1.00 0.00 C ATOM 0 H LEU A 28 15.745 -10.683 -14.199 1.00 0.00 H new ATOM 0 HA LEU A 28 17.816 -9.906 -15.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.964 -8.966 -15.821 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.056 -8.810 -17.183 1.00 0.00 H new ATOM 0 HG LEU A 28 16.078 -11.545 -16.630 1.00 0.00 H new ATOM 0 HD11 LEU A 28 13.708 -12.194 -16.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.189 -11.318 -15.115 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.249 -10.487 -16.378 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.850 -11.739 -18.749 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.465 -10.003 -18.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.156 -10.534 -18.840 1.00 0.00 H new ATOM 398 N CYS A 29 18.274 -7.469 -15.719 1.00 0.00 N ATOM 399 CA CYS A 29 18.783 -6.148 -15.393 1.00 0.00 C ATOM 400 C CYS A 29 19.085 -6.106 -13.894 1.00 0.00 C ATOM 401 O CYS A 29 18.286 -5.596 -13.110 1.00 0.00 O ATOM 402 CB CYS A 29 17.806 -5.046 -15.809 1.00 0.00 C ATOM 403 SG CYS A 29 18.226 -3.375 -15.193 1.00 0.00 S ATOM 0 H CYS A 29 18.607 -7.847 -16.606 1.00 0.00 H new ATOM 0 HA CYS A 29 19.699 -5.961 -15.953 1.00 0.00 H new ATOM 0 HB2 CYS A 29 17.757 -5.015 -16.897 1.00 0.00 H new ATOM 0 HB3 CYS A 29 16.810 -5.309 -15.453 1.00 0.00 H new ATOM 408 N ASP A 30 20.240 -6.650 -13.540 1.00 0.00 N ATOM 409 CA ASP A 30 20.657 -6.682 -12.148 1.00 0.00 C ATOM 410 C ASP A 30 22.145 -6.335 -12.059 1.00 0.00 C ATOM 411 O ASP A 30 22.536 -5.455 -11.292 1.00 0.00 O ATOM 412 CB ASP A 30 20.460 -8.074 -11.545 1.00 0.00 C ATOM 413 CG ASP A 30 21.678 -8.995 -11.631 1.00 0.00 C ATOM 414 OD1 ASP A 30 22.690 -8.660 -10.977 1.00 0.00 O ATOM 415 OD2 ASP A 30 21.571 -10.013 -12.348 1.00 0.00 O ATOM 0 H ASP A 30 20.900 -7.072 -14.193 1.00 0.00 H new ATOM 0 HA ASP A 30 20.051 -5.962 -11.598 1.00 0.00 H new ATOM 0 HB2 ASP A 30 20.181 -7.963 -10.497 1.00 0.00 H new ATOM 0 HB3 ASP A 30 19.622 -8.556 -12.049 1.00 0.00 H new ATOM 420 N GLY A 31 22.934 -7.043 -12.852 1.00 0.00 N ATOM 421 CA GLY A 31 24.370 -6.821 -12.872 1.00 0.00 C ATOM 422 C GLY A 31 25.060 -7.783 -13.841 1.00 0.00 C ATOM 423 O GLY A 31 25.908 -7.371 -14.632 1.00 0.00 O ATOM 0 H GLY A 31 22.606 -7.772 -13.486 1.00 0.00 H new ATOM 0 HA2 GLY A 31 24.578 -5.792 -13.165 1.00 0.00 H new ATOM 0 HA3 GLY A 31 24.776 -6.955 -11.870 1.00 0.00 H new ATOM 427 N HIS A 32 24.672 -9.046 -13.748 1.00 0.00 N ATOM 428 CA HIS A 32 25.243 -10.070 -14.607 1.00 0.00 C ATOM 429 C HIS A 32 24.125 -10.778 -15.374 1.00 0.00 C ATOM 430 O HIS A 32 23.044 -11.008 -14.833 1.00 0.00 O ATOM 431 CB HIS A 32 26.110 -11.036 -13.797 1.00 0.00 C ATOM 432 CG HIS A 32 26.479 -12.299 -14.539 1.00 0.00 C ATOM 433 ND1 HIS A 32 27.678 -12.450 -15.213 1.00 0.00 N ATOM 434 CD2 HIS A 32 25.794 -13.467 -14.704 1.00 0.00 C ATOM 435 CE1 HIS A 32 27.704 -13.658 -15.756 1.00 0.00 C ATOM 436 NE2 HIS A 32 26.535 -14.287 -15.441 1.00 0.00 N ATOM 0 H HIS A 32 23.969 -9.384 -13.091 1.00 0.00 H new ATOM 0 HA HIS A 32 25.903 -9.608 -15.341 1.00 0.00 H new ATOM 0 HB2 HIS A 32 27.024 -10.523 -13.496 1.00 0.00 H new ATOM 0 HB3 HIS A 32 25.580 -11.305 -12.883 1.00 0.00 H new ATOM 0 HD2 HIS A 32 24.816 -13.688 -14.304 1.00 0.00 H new ATOM 0 HE1 HIS A 32 28.509 -14.072 -16.345 1.00 0.00 H new ATOM 0 HE2 HIS A 32 26.273 -15.231 -15.725 1.00 0.00 H new ATOM 444 N PRO A 33 24.431 -11.113 -16.657 1.00 0.00 N ATOM 445 CA PRO A 33 23.464 -11.790 -17.504 1.00 0.00 C ATOM 446 C PRO A 33 23.331 -13.264 -17.115 1.00 0.00 C ATOM 447 O PRO A 33 24.310 -13.896 -16.722 1.00 0.00 O ATOM 448 CB PRO A 33 23.978 -11.594 -18.921 1.00 0.00 C ATOM 449 CG PRO A 33 25.445 -11.220 -18.784 1.00 0.00 C ATOM 450 CD PRO A 33 25.700 -10.856 -17.331 1.00 0.00 C ATOM 0 HA PRO A 33 22.457 -11.386 -17.400 1.00 0.00 H new ATOM 0 HB2 PRO A 33 23.860 -12.504 -19.509 1.00 0.00 H new ATOM 0 HB3 PRO A 33 23.421 -10.810 -19.434 1.00 0.00 H new ATOM 0 HG2 PRO A 33 26.081 -12.052 -19.086 1.00 0.00 H new ATOM 0 HG3 PRO A 33 25.687 -10.381 -19.436 1.00 0.00 H new ATOM 0 HD2 PRO A 33 26.503 -11.459 -16.907 1.00 0.00 H new ATOM 0 HD3 PRO A 33 25.998 -9.812 -17.230 1.00 0.00 H new ATOM 458 N ASP A 34 22.112 -13.767 -17.238 1.00 0.00 N ATOM 459 CA ASP A 34 21.838 -15.154 -16.904 1.00 0.00 C ATOM 460 C ASP A 34 20.756 -15.696 -17.840 1.00 0.00 C ATOM 461 O ASP A 34 19.892 -16.463 -17.418 1.00 0.00 O ATOM 462 CB ASP A 34 21.328 -15.285 -15.467 1.00 0.00 C ATOM 463 CG ASP A 34 20.252 -14.272 -15.069 1.00 0.00 C ATOM 464 OD1 ASP A 34 19.079 -14.524 -15.418 1.00 0.00 O ATOM 465 OD2 ASP A 34 20.628 -13.270 -14.423 1.00 0.00 O ATOM 0 H ASP A 34 21.303 -13.239 -17.564 1.00 0.00 H new ATOM 0 HA ASP A 34 22.766 -15.715 -17.010 1.00 0.00 H new ATOM 0 HB2 ASP A 34 20.929 -16.290 -15.329 1.00 0.00 H new ATOM 0 HB3 ASP A 34 22.173 -15.181 -14.786 1.00 0.00 H new ATOM 470 N CYS A 35 20.839 -15.276 -19.094 1.00 0.00 N ATOM 471 CA CYS A 35 19.878 -15.709 -20.094 1.00 0.00 C ATOM 472 C CYS A 35 20.630 -16.476 -21.183 1.00 0.00 C ATOM 473 O CYS A 35 21.821 -16.751 -21.044 1.00 0.00 O ATOM 474 CB CYS A 35 19.088 -14.531 -20.667 1.00 0.00 C ATOM 475 SG CYS A 35 17.605 -14.059 -19.705 1.00 0.00 S ATOM 0 H CYS A 35 21.557 -14.640 -19.440 1.00 0.00 H new ATOM 0 HA CYS A 35 19.140 -16.366 -19.633 1.00 0.00 H new ATOM 0 HB2 CYS A 35 19.749 -13.667 -20.735 1.00 0.00 H new ATOM 0 HB3 CYS A 35 18.781 -14.778 -21.683 1.00 0.00 H new ATOM 480 N ASP A 36 19.904 -16.800 -22.243 1.00 0.00 N ATOM 481 CA ASP A 36 20.488 -17.530 -23.355 1.00 0.00 C ATOM 482 C ASP A 36 21.907 -17.018 -23.607 1.00 0.00 C ATOM 483 O ASP A 36 22.875 -17.763 -23.462 1.00 0.00 O ATOM 484 CB ASP A 36 19.677 -17.324 -24.636 1.00 0.00 C ATOM 485 CG ASP A 36 18.973 -18.575 -25.164 1.00 0.00 C ATOM 486 OD1 ASP A 36 18.966 -19.628 -24.510 1.00 0.00 O ATOM 487 OD2 ASP A 36 18.405 -18.437 -26.315 1.00 0.00 O ATOM 0 H ASP A 36 18.917 -16.570 -22.355 1.00 0.00 H new ATOM 0 HA ASP A 36 20.493 -18.589 -23.097 1.00 0.00 H new ATOM 0 HB2 ASP A 36 18.928 -16.554 -24.454 1.00 0.00 H new ATOM 0 HB3 ASP A 36 20.342 -16.945 -25.412 1.00 0.00 H new ATOM 493 N ASP A 37 21.987 -15.749 -23.979 1.00 0.00 N ATOM 494 CA ASP A 37 23.272 -15.128 -24.252 1.00 0.00 C ATOM 495 C ASP A 37 23.608 -14.146 -23.127 1.00 0.00 C ATOM 496 O ASP A 37 24.709 -14.179 -22.579 1.00 0.00 O ATOM 497 CB ASP A 37 23.238 -14.347 -25.567 1.00 0.00 C ATOM 498 CG ASP A 37 24.430 -14.591 -26.495 1.00 0.00 C ATOM 499 OD1 ASP A 37 25.509 -14.007 -26.315 1.00 0.00 O ATOM 500 OD2 ASP A 37 24.215 -15.432 -27.449 1.00 0.00 O ATOM 0 H ASP A 37 21.182 -15.134 -24.098 1.00 0.00 H new ATOM 0 HA ASP A 37 24.020 -15.917 -24.321 1.00 0.00 H new ATOM 0 HB2 ASP A 37 22.323 -14.603 -26.101 1.00 0.00 H new ATOM 0 HB3 ASP A 37 23.186 -13.282 -25.339 1.00 0.00 H new ATOM 506 N GLY A 38 22.640 -13.296 -22.818 1.00 0.00 N ATOM 507 CA GLY A 38 22.820 -12.307 -21.769 1.00 0.00 C ATOM 508 C GLY A 38 22.348 -10.927 -22.230 1.00 0.00 C ATOM 509 O GLY A 38 23.155 -10.011 -22.388 1.00 0.00 O ATOM 0 H GLY A 38 21.729 -13.272 -23.276 1.00 0.00 H new ATOM 0 HA2 GLY A 38 22.264 -12.608 -20.881 1.00 0.00 H new ATOM 0 HA3 GLY A 38 23.871 -12.260 -21.485 1.00 0.00 H new ATOM 513 N ARG A 39 21.043 -10.820 -22.433 1.00 0.00 N ATOM 514 CA ARG A 39 20.454 -9.567 -22.873 1.00 0.00 C ATOM 515 C ARG A 39 19.434 -9.071 -21.846 1.00 0.00 C ATOM 516 O ARG A 39 18.900 -7.970 -21.978 1.00 0.00 O ATOM 517 CB ARG A 39 19.765 -9.729 -24.230 1.00 0.00 C ATOM 518 CG ARG A 39 18.932 -11.011 -24.272 1.00 0.00 C ATOM 519 CD ARG A 39 18.113 -11.091 -25.562 1.00 0.00 C ATOM 520 NE ARG A 39 17.247 -9.897 -25.686 1.00 0.00 N ATOM 521 CZ ARG A 39 16.457 -9.642 -26.750 1.00 0.00 C ATOM 522 NH1 ARG A 39 16.417 -10.497 -27.794 1.00 0.00 N ATOM 523 NH2 ARG A 39 15.724 -8.544 -26.755 1.00 0.00 N ATOM 0 H ARG A 39 20.377 -11.581 -22.301 1.00 0.00 H new ATOM 0 HA ARG A 39 21.259 -8.838 -22.972 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.124 -8.868 -24.422 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.514 -9.751 -25.022 1.00 0.00 H new ATOM 0 HG2 ARG A 39 19.589 -11.878 -24.200 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.265 -11.044 -23.411 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.779 -11.158 -26.422 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.503 -11.994 -25.560 1.00 0.00 H new ATOM 0 HE ARG A 39 17.247 -9.225 -24.919 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.987 -11.343 -27.782 1.00 0.00 H new ATOM 0 HH12 ARG A 39 15.817 -10.297 -28.594 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.760 -7.903 -25.962 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.122 -8.337 -27.552 1.00 0.00 H new ATOM 536 N ASP A 40 19.193 -9.907 -20.847 1.00 0.00 N ATOM 537 CA ASP A 40 18.246 -9.567 -19.798 1.00 0.00 C ATOM 538 C ASP A 40 18.785 -8.381 -18.996 1.00 0.00 C ATOM 539 O ASP A 40 18.044 -7.745 -18.248 1.00 0.00 O ATOM 540 CB ASP A 40 18.048 -10.738 -18.835 1.00 0.00 C ATOM 541 CG ASP A 40 19.338 -11.397 -18.343 1.00 0.00 C ATOM 542 OD1 ASP A 40 19.979 -12.078 -19.171 1.00 0.00 O ATOM 543 OD2 ASP A 40 19.654 -11.204 -17.149 1.00 0.00 O ATOM 0 H ASP A 40 19.637 -10.819 -20.741 1.00 0.00 H new ATOM 0 HA ASP A 40 17.294 -9.323 -20.269 1.00 0.00 H new ATOM 0 HB2 ASP A 40 17.485 -10.386 -17.970 1.00 0.00 H new ATOM 0 HB3 ASP A 40 17.437 -11.494 -19.327 1.00 0.00 H new ATOM 548 N GLU A 41 20.071 -8.118 -19.179 1.00 0.00 N ATOM 549 CA GLU A 41 20.717 -7.019 -18.481 1.00 0.00 C ATOM 550 C GLU A 41 21.602 -6.227 -19.445 1.00 0.00 C ATOM 551 O GLU A 41 22.481 -5.481 -19.015 1.00 0.00 O ATOM 552 CB GLU A 41 21.525 -7.529 -17.287 1.00 0.00 C ATOM 553 CG GLU A 41 21.055 -8.921 -16.860 1.00 0.00 C ATOM 554 CD GLU A 41 21.281 -9.140 -15.362 1.00 0.00 C ATOM 555 OE1 GLU A 41 21.931 -8.264 -14.752 1.00 0.00 O ATOM 556 OE2 GLU A 41 20.799 -10.179 -14.862 1.00 0.00 O ATOM 0 H GLU A 41 20.683 -8.647 -19.800 1.00 0.00 H new ATOM 0 HA GLU A 41 19.945 -6.352 -18.097 1.00 0.00 H new ATOM 0 HB2 GLU A 41 22.583 -7.563 -17.547 1.00 0.00 H new ATOM 0 HB3 GLU A 41 21.424 -6.835 -16.452 1.00 0.00 H new ATOM 0 HG2 GLU A 41 19.997 -9.039 -17.093 1.00 0.00 H new ATOM 0 HG3 GLU A 41 21.593 -9.680 -17.428 1.00 0.00 H new ATOM 563 N TRP A 42 21.340 -6.415 -20.730 1.00 0.00 N ATOM 564 CA TRP A 42 22.102 -5.726 -21.758 1.00 0.00 C ATOM 565 C TRP A 42 22.102 -4.233 -21.426 1.00 0.00 C ATOM 566 O TRP A 42 23.094 -3.704 -20.928 1.00 0.00 O ATOM 567 CB TRP A 42 21.545 -6.030 -23.150 1.00 0.00 C ATOM 568 CG TRP A 42 22.619 -6.293 -24.207 1.00 0.00 C ATOM 569 CD1 TRP A 42 23.067 -7.475 -24.652 1.00 0.00 C ATOM 570 CD2 TRP A 42 23.367 -5.299 -24.938 1.00 0.00 C ATOM 571 NE1 TRP A 42 24.045 -7.316 -25.613 1.00 0.00 N ATOM 572 CE2 TRP A 42 24.233 -5.951 -25.792 1.00 0.00 C ATOM 573 CE3 TRP A 42 23.314 -3.895 -24.880 1.00 0.00 C ATOM 574 CZ2 TRP A 42 25.111 -5.280 -26.652 1.00 0.00 C ATOM 575 CZ3 TRP A 42 24.197 -3.240 -25.746 1.00 0.00 C ATOM 576 CH2 TRP A 42 25.075 -3.881 -26.612 1.00 0.00 C ATOM 0 H TRP A 42 20.611 -7.035 -21.083 1.00 0.00 H new ATOM 0 HA TRP A 42 23.133 -6.078 -21.775 1.00 0.00 H new ATOM 0 HB2 TRP A 42 20.892 -6.900 -23.086 1.00 0.00 H new ATOM 0 HB3 TRP A 42 20.928 -5.192 -23.474 1.00 0.00 H new ATOM 0 HD1 TRP A 42 22.708 -8.432 -24.303 1.00 0.00 H new ATOM 0 HE1 TRP A 42 24.539 -8.063 -26.102 1.00 0.00 H new ATOM 0 HE3 TRP A 42 22.645 -3.364 -24.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 25.780 -5.813 -27.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 24.196 -2.160 -25.741 1.00 0.00 H new ATOM 0 HH2 TRP A 42 25.726 -3.303 -27.251 1.00 0.00 H new ATOM 587 N GLY A 43 20.977 -3.595 -21.716 1.00 0.00 N ATOM 588 CA GLY A 43 20.835 -2.173 -21.455 1.00 0.00 C ATOM 589 C GLY A 43 20.609 -1.909 -19.965 1.00 0.00 C ATOM 590 O GLY A 43 19.644 -1.247 -19.587 1.00 0.00 O ATOM 0 H GLY A 43 20.156 -4.037 -22.129 1.00 0.00 H new ATOM 0 HA2 GLY A 43 21.729 -1.647 -21.790 1.00 0.00 H new ATOM 0 HA3 GLY A 43 19.998 -1.776 -22.029 1.00 0.00 H new ATOM 594 N CYS A 44 21.516 -2.440 -19.159 1.00 0.00 N ATOM 595 CA CYS A 44 21.429 -2.271 -17.718 1.00 0.00 C ATOM 596 C CYS A 44 22.850 -2.222 -17.153 1.00 0.00 C ATOM 597 O CYS A 44 23.176 -1.342 -16.358 1.00 0.00 O ATOM 598 CB CYS A 44 20.593 -3.375 -17.068 1.00 0.00 C ATOM 599 SG CYS A 44 20.196 -3.099 -15.303 1.00 0.00 S ATOM 0 H CYS A 44 22.316 -2.988 -19.476 1.00 0.00 H new ATOM 0 HA CYS A 44 20.916 -1.337 -17.489 1.00 0.00 H new ATOM 0 HB2 CYS A 44 19.661 -3.480 -17.623 1.00 0.00 H new ATOM 0 HB3 CYS A 44 21.128 -4.320 -17.162 1.00 0.00 H new