USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=2 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 : amide:sc=-0.000879 X(o=-0.00088,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0111 USER MOD Single : A 19 HIS : no HD1:sc= -0.0689 X(o=-0.069,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -4.11! C(o=-4.1!,f=-7.6!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 -0.404 -8.206 -3.390 1.00 0.00 N ATOM 54 CA CYS A 5 -1.189 -8.548 -2.216 1.00 0.00 C ATOM 55 C CYS A 5 -1.966 -7.304 -1.778 1.00 0.00 C ATOM 56 O CYS A 5 -1.601 -6.651 -0.802 1.00 0.00 O ATOM 57 CB CYS A 5 -0.312 -9.098 -1.089 1.00 0.00 C ATOM 58 SG CYS A 5 -1.103 -9.113 0.561 1.00 0.00 S ATOM 0 HA CYS A 5 -1.890 -9.345 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.014 -10.115 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.600 -8.503 -1.034 1.00 0.00 H new ATOM 63 N PRO A 6 -3.052 -7.006 -2.542 1.00 0.00 N ATOM 64 CA PRO A 6 -3.883 -5.853 -2.243 1.00 0.00 C ATOM 65 C PRO A 6 -4.770 -6.117 -1.025 1.00 0.00 C ATOM 66 O PRO A 6 -4.787 -7.226 -0.493 1.00 0.00 O ATOM 67 CB PRO A 6 -4.679 -5.602 -3.514 1.00 0.00 C ATOM 68 CG PRO A 6 -4.609 -6.894 -4.311 1.00 0.00 C ATOM 69 CD PRO A 6 -3.514 -7.757 -3.706 1.00 0.00 C ATOM 0 HA PRO A 6 -3.300 -4.973 -1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.712 -5.341 -3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.259 -4.771 -4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.566 -7.414 -4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.395 -6.685 -5.359 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.895 -8.737 -3.419 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.704 -7.925 -4.416 1.00 0.00 H new ATOM 77 N PRO A 7 -5.504 -5.051 -0.606 1.00 0.00 N ATOM 78 CA PRO A 7 -6.391 -5.157 0.540 1.00 0.00 C ATOM 79 C PRO A 7 -7.659 -5.934 0.182 1.00 0.00 C ATOM 80 O PRO A 7 -8.088 -5.932 -0.971 1.00 0.00 O ATOM 81 CB PRO A 7 -6.671 -3.722 0.954 1.00 0.00 C ATOM 82 CG PRO A 7 -6.312 -2.863 -0.248 1.00 0.00 C ATOM 83 CD PRO A 7 -5.509 -3.723 -1.211 1.00 0.00 C ATOM 0 HA PRO A 7 -5.949 -5.717 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.718 -3.592 1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.077 -3.444 1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.214 -2.488 -0.732 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.732 -1.994 0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.965 -3.741 -2.201 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.496 -3.340 -1.334 1.00 0.00 H new ATOM 91 N GLY A 8 -8.223 -6.581 1.191 1.00 0.00 N ATOM 92 CA GLY A 8 -9.434 -7.361 0.998 1.00 0.00 C ATOM 93 C GLY A 8 -9.865 -8.037 2.301 1.00 0.00 C ATOM 94 O GLY A 8 -9.587 -9.216 2.514 1.00 0.00 O ATOM 0 H GLY A 8 -7.864 -6.581 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.234 -6.714 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.266 -8.117 0.231 1.00 0.00 H new ATOM 98 N GLN A 9 -10.536 -7.260 3.139 1.00 0.00 N ATOM 99 CA GLN A 9 -11.008 -7.769 4.415 1.00 0.00 C ATOM 100 C GLN A 9 -12.389 -7.194 4.738 1.00 0.00 C ATOM 101 O GLN A 9 -12.791 -7.150 5.900 1.00 0.00 O ATOM 102 CB GLN A 9 -10.010 -7.459 5.532 1.00 0.00 C ATOM 103 CG GLN A 9 -9.652 -5.972 5.550 1.00 0.00 C ATOM 104 CD GLN A 9 -8.877 -5.610 6.819 1.00 0.00 C ATOM 105 OE1 GLN A 9 -7.724 -5.967 6.996 1.00 0.00 O ATOM 106 NE2 GLN A 9 -9.573 -4.883 7.689 1.00 0.00 N ATOM 0 H GLN A 9 -10.764 -6.282 2.959 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.096 -8.853 4.342 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.435 -7.746 6.494 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.107 -8.053 5.392 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.054 -5.728 4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.562 -5.374 5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.535 -4.618 7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.144 -4.590 8.567 1.00 0.00 H new ATOM 115 N PHE A 10 -13.077 -6.767 3.689 1.00 0.00 N ATOM 116 CA PHE A 10 -14.404 -6.196 3.847 1.00 0.00 C ATOM 117 C PHE A 10 -15.406 -7.257 4.306 1.00 0.00 C ATOM 118 O PHE A 10 -15.018 -8.288 4.853 1.00 0.00 O ATOM 119 CB PHE A 10 -14.829 -5.668 2.475 1.00 0.00 C ATOM 120 CG PHE A 10 -14.991 -6.757 1.413 1.00 0.00 C ATOM 121 CD1 PHE A 10 -14.511 -8.008 1.643 1.00 0.00 C ATOM 122 CD2 PHE A 10 -15.615 -6.473 0.238 1.00 0.00 C ATOM 123 CE1 PHE A 10 -14.661 -9.019 0.656 1.00 0.00 C ATOM 124 CE2 PHE A 10 -15.765 -7.483 -0.749 1.00 0.00 C ATOM 125 CZ PHE A 10 -15.285 -8.735 -0.519 1.00 0.00 C ATOM 0 H PHE A 10 -12.741 -6.805 2.727 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.383 -5.406 4.598 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.773 -5.133 2.579 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.090 -4.945 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.016 -8.233 2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -15.996 -5.479 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -14.280 -10.013 0.839 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.260 -7.257 -1.682 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.399 -9.503 -1.269 1.00 0.00 H new ATOM 135 N ARG A 11 -16.677 -6.968 4.065 1.00 0.00 N ATOM 136 CA ARG A 11 -17.738 -7.884 4.447 1.00 0.00 C ATOM 137 C ARG A 11 -18.303 -8.586 3.210 1.00 0.00 C ATOM 138 O ARG A 11 -19.184 -9.437 3.323 1.00 0.00 O ATOM 139 CB ARG A 11 -18.869 -7.148 5.168 1.00 0.00 C ATOM 140 CG ARG A 11 -19.832 -6.508 4.167 1.00 0.00 C ATOM 141 CD ARG A 11 -21.040 -7.412 3.914 1.00 0.00 C ATOM 142 NE ARG A 11 -22.282 -6.606 3.898 1.00 0.00 N ATOM 143 CZ ARG A 11 -22.870 -6.101 5.004 1.00 0.00 C ATOM 144 NH1 ARG A 11 -22.333 -6.314 6.224 1.00 0.00 N ATOM 145 NH2 ARG A 11 -23.977 -5.395 4.873 1.00 0.00 N ATOM 0 H ARG A 11 -16.995 -6.112 3.610 1.00 0.00 H new ATOM 0 HA ARG A 11 -17.310 -8.622 5.125 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -19.412 -7.845 5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -18.451 -6.380 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -20.168 -5.543 4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -19.313 -6.318 3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -20.922 -7.932 2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -21.102 -8.175 4.690 1.00 0.00 H new ATOM 0 HE ARG A 11 -22.721 -6.421 2.996 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -21.476 -6.860 6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -22.784 -5.929 7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -24.375 -5.238 3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -24.434 -5.006 5.698 1.00 0.00 H new ATOM 158 N CYS A 12 -17.773 -8.203 2.058 1.00 0.00 N ATOM 159 CA CYS A 12 -18.214 -8.785 0.801 1.00 0.00 C ATOM 160 C CYS A 12 -19.307 -7.890 0.215 1.00 0.00 C ATOM 161 O CYS A 12 -20.412 -8.354 -0.062 1.00 0.00 O ATOM 162 CB CYS A 12 -18.693 -10.227 0.983 1.00 0.00 C ATOM 163 SG CYS A 12 -18.624 -11.255 -0.529 1.00 0.00 S ATOM 0 H CYS A 12 -17.042 -7.497 1.968 1.00 0.00 H new ATOM 0 HA CYS A 12 -17.376 -8.835 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -18.088 -10.701 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -19.720 -10.211 1.348 1.00 0.00 H new ATOM 168 N SER A 13 -18.960 -6.623 0.042 1.00 0.00 N ATOM 169 CA SER A 13 -19.898 -5.659 -0.507 1.00 0.00 C ATOM 170 C SER A 13 -19.149 -4.614 -1.337 1.00 0.00 C ATOM 171 O SER A 13 -19.724 -3.601 -1.732 1.00 0.00 O ATOM 172 CB SER A 13 -20.702 -4.978 0.603 1.00 0.00 C ATOM 173 OG SER A 13 -21.996 -5.555 0.755 1.00 0.00 O ATOM 0 H SER A 13 -18.042 -6.242 0.272 1.00 0.00 H new ATOM 0 HA SER A 13 -20.598 -6.192 -1.151 1.00 0.00 H new ATOM 0 HB2 SER A 13 -20.158 -5.055 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 13 -20.803 -3.916 0.379 1.00 0.00 H new ATOM 0 HG SER A 13 -22.477 -5.094 1.474 1.00 0.00 H new ATOM 179 N GLU A 14 -17.877 -4.896 -1.576 1.00 0.00 N ATOM 180 CA GLU A 14 -17.043 -3.993 -2.352 1.00 0.00 C ATOM 181 C GLU A 14 -15.598 -4.495 -2.377 1.00 0.00 C ATOM 182 O GLU A 14 -14.898 -4.431 -1.368 1.00 0.00 O ATOM 183 CB GLU A 14 -17.119 -2.568 -1.801 1.00 0.00 C ATOM 184 CG GLU A 14 -16.849 -2.546 -0.295 1.00 0.00 C ATOM 185 CD GLU A 14 -17.393 -1.265 0.341 1.00 0.00 C ATOM 186 OE1 GLU A 14 -18.554 -1.232 0.773 1.00 0.00 O ATOM 187 OE2 GLU A 14 -16.561 -0.280 0.378 1.00 0.00 O ATOM 0 H GLU A 14 -17.403 -5.737 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.417 -3.972 -3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.393 -1.937 -2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.104 -2.148 -2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -17.312 -3.414 0.174 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -15.777 -2.620 -0.113 1.00 0.00 H new ATOM 195 N PRO A 15 -15.184 -4.996 -3.571 1.00 0.00 N ATOM 196 CA PRO A 15 -13.835 -5.508 -3.741 1.00 0.00 C ATOM 197 C PRO A 15 -12.822 -4.365 -3.830 1.00 0.00 C ATOM 198 O PRO A 15 -12.827 -3.600 -4.793 1.00 0.00 O ATOM 199 CB PRO A 15 -13.891 -6.352 -5.004 1.00 0.00 C ATOM 200 CG PRO A 15 -15.140 -5.908 -5.747 1.00 0.00 C ATOM 201 CD PRO A 15 -15.986 -5.088 -4.788 1.00 0.00 C ATOM 0 HA PRO A 15 -13.502 -6.106 -2.893 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.000 -6.202 -5.614 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.937 -7.414 -4.762 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.873 -5.316 -6.622 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.699 -6.773 -6.105 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -16.202 -4.100 -5.196 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -16.945 -5.569 -4.595 1.00 0.00 H new ATOM 209 N PRO A 16 -11.954 -4.284 -2.786 1.00 0.00 N ATOM 210 CA PRO A 16 -10.937 -3.247 -2.737 1.00 0.00 C ATOM 211 C PRO A 16 -9.795 -3.554 -3.707 1.00 0.00 C ATOM 212 O PRO A 16 -9.268 -2.653 -4.357 1.00 0.00 O ATOM 213 CB PRO A 16 -10.489 -3.204 -1.285 1.00 0.00 C ATOM 214 CG PRO A 16 -10.930 -4.524 -0.673 1.00 0.00 C ATOM 215 CD PRO A 16 -11.919 -5.173 -1.628 1.00 0.00 C ATOM 0 HA PRO A 16 -11.312 -2.274 -3.053 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.408 -3.082 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.940 -2.361 -0.762 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.071 -5.176 -0.512 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.392 -4.358 0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.598 -6.176 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.905 -5.269 -1.173 1.00 0.00 H new ATOM 223 N GLY A 17 -9.444 -4.830 -3.773 1.00 0.00 N ATOM 224 CA GLY A 17 -8.374 -5.268 -4.653 1.00 0.00 C ATOM 225 C GLY A 17 -8.404 -6.786 -4.841 1.00 0.00 C ATOM 226 O GLY A 17 -8.184 -7.537 -3.893 1.00 0.00 O ATOM 0 H GLY A 17 -9.882 -5.575 -3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.471 -4.776 -5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.412 -4.969 -4.238 1.00 0.00 H new ATOM 230 N ALA A 18 -8.680 -7.191 -6.072 1.00 0.00 N ATOM 231 CA ALA A 18 -8.742 -8.606 -6.398 1.00 0.00 C ATOM 232 C ALA A 18 -7.333 -9.118 -6.700 1.00 0.00 C ATOM 233 O ALA A 18 -6.632 -8.557 -7.541 1.00 0.00 O ATOM 234 CB ALA A 18 -9.704 -8.819 -7.569 1.00 0.00 C ATOM 0 H ALA A 18 -8.863 -6.564 -6.856 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.126 -9.178 -5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.750 -9.880 -7.813 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.698 -8.467 -7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.350 -8.262 -8.437 1.00 0.00 H new ATOM 240 N HIS A 19 -6.959 -10.178 -5.998 1.00 0.00 N ATOM 241 CA HIS A 19 -5.646 -10.772 -6.181 1.00 0.00 C ATOM 242 C HIS A 19 -5.485 -11.963 -5.235 1.00 0.00 C ATOM 243 O HIS A 19 -4.924 -11.827 -4.148 1.00 0.00 O ATOM 244 CB HIS A 19 -4.546 -9.723 -6.005 1.00 0.00 C ATOM 245 CG HIS A 19 -3.667 -9.545 -7.220 1.00 0.00 C ATOM 246 ND1 HIS A 19 -3.373 -8.304 -7.758 1.00 0.00 N ATOM 247 CD2 HIS A 19 -3.021 -10.463 -7.995 1.00 0.00 C ATOM 248 CE1 HIS A 19 -2.586 -8.479 -8.809 1.00 0.00 C ATOM 249 NE2 HIS A 19 -2.369 -9.818 -8.954 1.00 0.00 N ATOM 0 H HIS A 19 -7.543 -10.641 -5.301 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.551 -11.146 -7.200 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.007 -8.766 -5.759 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.923 -10.004 -5.156 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.037 -11.533 -7.852 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.186 -7.699 -9.440 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.799 -10.252 -9.680 1.00 0.00 H new ATOM 257 N GLY A 20 -5.987 -13.105 -5.682 1.00 0.00 N ATOM 258 CA GLY A 20 -5.906 -14.320 -4.889 1.00 0.00 C ATOM 259 C GLY A 20 -4.500 -14.508 -4.315 1.00 0.00 C ATOM 260 O GLY A 20 -4.321 -15.207 -3.320 1.00 0.00 O ATOM 0 H GLY A 20 -6.451 -13.214 -6.584 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.631 -14.277 -4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.169 -15.179 -5.506 1.00 0.00 H new ATOM 264 N GLU A 21 -3.540 -13.871 -4.969 1.00 0.00 N ATOM 265 CA GLU A 21 -2.155 -13.959 -4.536 1.00 0.00 C ATOM 266 C GLU A 21 -2.048 -13.675 -3.037 1.00 0.00 C ATOM 267 O GLU A 21 -1.087 -14.088 -2.390 1.00 0.00 O ATOM 268 CB GLU A 21 -1.268 -13.006 -5.340 1.00 0.00 C ATOM 269 CG GLU A 21 0.148 -13.566 -5.484 1.00 0.00 C ATOM 270 CD GLU A 21 0.216 -14.604 -6.607 1.00 0.00 C ATOM 271 OE1 GLU A 21 0.226 -15.813 -6.334 1.00 0.00 O ATOM 272 OE2 GLU A 21 0.258 -14.114 -7.800 1.00 0.00 O ATOM 0 H GLU A 21 -3.693 -13.292 -5.795 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.801 -14.974 -4.719 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.702 -12.845 -6.327 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.230 -12.035 -4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.845 -12.754 -5.692 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.460 -14.021 -4.544 1.00 0.00 H new ATOM 280 N CYS A 22 -3.049 -12.972 -2.527 1.00 0.00 N ATOM 281 CA CYS A 22 -3.079 -12.628 -1.116 1.00 0.00 C ATOM 282 C CYS A 22 -4.479 -12.930 -0.578 1.00 0.00 C ATOM 283 O CYS A 22 -4.690 -13.952 0.074 1.00 0.00 O ATOM 284 CB CYS A 22 -2.680 -11.170 -0.881 1.00 0.00 C ATOM 285 SG CYS A 22 -2.335 -10.740 0.865 1.00 0.00 S ATOM 0 H CYS A 22 -3.845 -12.631 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.346 -13.228 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.794 -10.950 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.479 -10.526 -1.248 1.00 0.00 H new ATOM 290 N TYR A 23 -5.399 -12.023 -0.870 1.00 0.00 N ATOM 291 CA TYR A 23 -6.773 -12.179 -0.424 1.00 0.00 C ATOM 292 C TYR A 23 -7.630 -12.839 -1.507 1.00 0.00 C ATOM 293 O TYR A 23 -7.276 -12.813 -2.685 1.00 0.00 O ATOM 294 CB TYR A 23 -7.297 -10.765 -0.168 1.00 0.00 C ATOM 295 CG TYR A 23 -6.832 -10.160 1.158 1.00 0.00 C ATOM 296 CD1 TYR A 23 -6.755 -10.949 2.287 1.00 0.00 C ATOM 297 CD2 TYR A 23 -6.490 -8.825 1.225 1.00 0.00 C ATOM 298 CE1 TYR A 23 -6.317 -10.380 3.535 1.00 0.00 C ATOM 299 CE2 TYR A 23 -6.052 -8.255 2.473 1.00 0.00 C ATOM 300 CZ TYR A 23 -5.987 -9.061 3.566 1.00 0.00 C ATOM 301 OH TYR A 23 -5.574 -8.523 4.745 1.00 0.00 O ATOM 0 H TYR A 23 -5.220 -11.177 -1.410 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.818 -12.809 0.464 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.977 -10.117 -0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.387 -10.784 -0.185 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.023 -11.994 2.235 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.551 -8.207 0.341 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.252 -10.987 4.426 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.781 -7.212 2.539 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.371 -7.573 4.618 1.00 0.00 H new ATOM 311 N PRO A 24 -8.769 -13.431 -1.057 1.00 0.00 N ATOM 312 CA PRO A 24 -9.678 -14.097 -1.974 1.00 0.00 C ATOM 313 C PRO A 24 -10.485 -13.078 -2.783 1.00 0.00 C ATOM 314 O PRO A 24 -11.444 -13.439 -3.462 1.00 0.00 O ATOM 315 CB PRO A 24 -10.548 -14.979 -1.094 1.00 0.00 C ATOM 316 CG PRO A 24 -10.408 -14.429 0.316 1.00 0.00 C ATOM 317 CD PRO A 24 -9.219 -13.481 0.330 1.00 0.00 C ATOM 0 HA PRO A 24 -9.158 -14.694 -2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -11.587 -14.954 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.224 -16.019 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.317 -13.906 0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.258 -15.240 1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.505 -12.492 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.431 -13.844 0.989 1.00 0.00 H new ATOM 325 N GLN A 25 -10.065 -11.825 -2.682 1.00 0.00 N ATOM 326 CA GLN A 25 -10.737 -10.752 -3.395 1.00 0.00 C ATOM 327 C GLN A 25 -10.982 -11.154 -4.851 1.00 0.00 C ATOM 328 O GLN A 25 -11.880 -10.623 -5.503 1.00 0.00 O ATOM 329 CB GLN A 25 -9.933 -9.453 -3.314 1.00 0.00 C ATOM 330 CG GLN A 25 -9.969 -8.874 -1.898 1.00 0.00 C ATOM 331 CD GLN A 25 -11.398 -8.847 -1.353 1.00 0.00 C ATOM 332 OE1 GLN A 25 -12.292 -8.232 -1.911 1.00 0.00 O ATOM 333 NE2 GLN A 25 -11.564 -9.546 -0.233 1.00 0.00 N ATOM 0 H GLN A 25 -9.268 -11.529 -2.118 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.702 -10.575 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -8.900 -9.641 -3.608 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -10.337 -8.726 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.337 -9.471 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.559 -7.864 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.773 -10.038 0.183 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.482 -9.590 0.210 1.00 0.00 H new ATOM 342 N ASP A 26 -10.168 -12.089 -5.319 1.00 0.00 N ATOM 343 CA ASP A 26 -10.285 -12.569 -6.685 1.00 0.00 C ATOM 344 C ASP A 26 -11.731 -12.994 -6.949 1.00 0.00 C ATOM 345 O ASP A 26 -12.277 -12.722 -8.017 1.00 0.00 O ATOM 346 CB ASP A 26 -9.384 -13.782 -6.922 1.00 0.00 C ATOM 347 CG ASP A 26 -9.416 -14.343 -8.346 1.00 0.00 C ATOM 348 OD1 ASP A 26 -9.374 -13.590 -9.330 1.00 0.00 O ATOM 349 OD2 ASP A 26 -9.489 -15.628 -8.424 1.00 0.00 O ATOM 0 H ASP A 26 -9.424 -12.527 -4.776 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.985 -11.762 -7.353 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.358 -13.506 -6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.674 -14.572 -6.230 1.00 0.00 H new ATOM 355 N TRP A 27 -12.310 -13.656 -5.958 1.00 0.00 N ATOM 356 CA TRP A 27 -13.682 -14.122 -6.070 1.00 0.00 C ATOM 357 C TRP A 27 -14.518 -12.990 -6.671 1.00 0.00 C ATOM 358 O TRP A 27 -15.372 -13.230 -7.522 1.00 0.00 O ATOM 359 CB TRP A 27 -14.210 -14.602 -4.716 1.00 0.00 C ATOM 360 CG TRP A 27 -13.831 -16.045 -4.376 1.00 0.00 C ATOM 361 CD1 TRP A 27 -12.765 -16.478 -3.691 1.00 0.00 C ATOM 362 CD2 TRP A 27 -14.565 -17.234 -4.737 1.00 0.00 C ATOM 363 NE1 TRP A 27 -12.758 -17.854 -3.583 1.00 0.00 N ATOM 364 CE2 TRP A 27 -13.887 -18.328 -4.240 1.00 0.00 C ATOM 365 CE3 TRP A 27 -15.763 -17.380 -5.460 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -14.328 -19.646 -4.411 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -16.190 -18.703 -5.622 1.00 0.00 C ATOM 368 CH2 TRP A 27 -15.519 -19.816 -5.128 1.00 0.00 C ATOM 0 H TRP A 27 -11.854 -13.881 -5.074 1.00 0.00 H new ATOM 0 HA TRP A 27 -13.743 -14.988 -6.730 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -13.829 -13.944 -3.935 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -15.296 -14.511 -4.708 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -12.006 -15.832 -3.275 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -12.054 -18.419 -3.108 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -16.310 -16.538 -5.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -13.779 -20.486 -4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -17.106 -18.871 -6.170 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -15.914 -20.807 -5.296 1.00 0.00 H new ATOM 379 N LEU A 28 -14.243 -11.782 -6.203 1.00 0.00 N ATOM 380 CA LEU A 28 -14.959 -10.612 -6.684 1.00 0.00 C ATOM 381 C LEU A 28 -14.577 -10.349 -8.142 1.00 0.00 C ATOM 382 O LEU A 28 -13.517 -10.777 -8.597 1.00 0.00 O ATOM 383 CB LEU A 28 -14.716 -9.418 -5.760 1.00 0.00 C ATOM 384 CG LEU A 28 -15.046 -9.635 -4.282 1.00 0.00 C ATOM 385 CD1 LEU A 28 -13.784 -9.953 -3.479 1.00 0.00 C ATOM 386 CD2 LEU A 28 -15.805 -8.437 -3.707 1.00 0.00 C ATOM 0 H LEU A 28 -13.534 -11.587 -5.496 1.00 0.00 H new ATOM 0 HA LEU A 28 -16.034 -10.788 -6.663 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.668 -9.130 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -15.306 -8.577 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.704 -10.500 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.047 -10.103 -2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.323 -10.860 -3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.082 -9.124 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.027 -8.618 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -15.193 -7.540 -3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -16.737 -8.299 -4.256 1.00 0.00 H new ATOM 398 N CYS A 29 -15.461 -9.647 -8.835 1.00 0.00 N ATOM 399 CA CYS A 29 -15.230 -9.322 -10.232 1.00 0.00 C ATOM 400 C CYS A 29 -14.636 -10.553 -10.920 1.00 0.00 C ATOM 401 O CYS A 29 -13.425 -10.634 -11.119 1.00 0.00 O ATOM 402 CB CYS A 29 -14.331 -8.093 -10.386 1.00 0.00 C ATOM 403 SG CYS A 29 -15.211 -6.548 -10.816 1.00 0.00 S ATOM 0 H CYS A 29 -16.339 -9.294 -8.455 1.00 0.00 H new ATOM 0 HA CYS A 29 -16.175 -9.061 -10.708 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.788 -7.938 -9.453 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -13.588 -8.298 -11.157 1.00 0.00 H new ATOM 408 N ASP A 30 -15.517 -11.481 -11.264 1.00 0.00 N ATOM 409 CA ASP A 30 -15.095 -12.704 -11.925 1.00 0.00 C ATOM 410 C ASP A 30 -16.107 -13.064 -13.015 1.00 0.00 C ATOM 411 O ASP A 30 -15.751 -13.160 -14.189 1.00 0.00 O ATOM 412 CB ASP A 30 -15.031 -13.871 -10.937 1.00 0.00 C ATOM 413 CG ASP A 30 -16.182 -13.931 -9.932 1.00 0.00 C ATOM 414 OD1 ASP A 30 -16.618 -12.841 -9.501 1.00 0.00 O ATOM 415 OD2 ASP A 30 -16.602 -15.066 -9.616 1.00 0.00 O ATOM 0 H ASP A 30 -16.521 -11.410 -11.097 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.105 -12.534 -12.348 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -15.012 -14.804 -11.501 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.092 -13.811 -10.388 1.00 0.00 H new ATOM 420 N GLY A 31 -17.347 -13.253 -12.589 1.00 0.00 N ATOM 421 CA GLY A 31 -18.412 -13.600 -13.514 1.00 0.00 C ATOM 422 C GLY A 31 -19.740 -13.784 -12.778 1.00 0.00 C ATOM 423 O GLY A 31 -20.791 -13.381 -13.275 1.00 0.00 O ATOM 0 H GLY A 31 -17.638 -13.172 -11.615 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -18.514 -12.818 -14.266 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -18.155 -14.518 -14.042 1.00 0.00 H new ATOM 427 N HIS A 32 -19.650 -14.392 -11.604 1.00 0.00 N ATOM 428 CA HIS A 32 -20.832 -14.633 -10.794 1.00 0.00 C ATOM 429 C HIS A 32 -20.609 -14.081 -9.384 1.00 0.00 C ATOM 430 O HIS A 32 -19.544 -14.272 -8.800 1.00 0.00 O ATOM 431 CB HIS A 32 -21.199 -16.118 -10.798 1.00 0.00 C ATOM 432 CG HIS A 32 -20.035 -17.038 -11.078 1.00 0.00 C ATOM 433 ND1 HIS A 32 -19.261 -17.594 -10.074 1.00 0.00 N ATOM 434 CD2 HIS A 32 -19.523 -17.494 -12.257 1.00 0.00 C ATOM 435 CE1 HIS A 32 -18.327 -18.348 -10.636 1.00 0.00 C ATOM 436 NE2 HIS A 32 -18.490 -18.284 -11.989 1.00 0.00 N ATOM 0 H HIS A 32 -18.777 -14.725 -11.195 1.00 0.00 H new ATOM 0 HA HIS A 32 -21.685 -14.106 -11.222 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -21.630 -16.378 -9.831 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -21.972 -16.289 -11.547 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -19.895 -17.253 -13.242 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -17.570 -18.914 -10.114 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -17.914 -18.764 -12.680 1.00 0.00 H new ATOM 444 N PRO A 33 -21.660 -13.391 -8.865 1.00 0.00 N ATOM 445 CA PRO A 33 -21.589 -12.810 -7.535 1.00 0.00 C ATOM 446 C PRO A 33 -21.721 -13.889 -6.458 1.00 0.00 C ATOM 447 O PRO A 33 -22.350 -14.922 -6.682 1.00 0.00 O ATOM 448 CB PRO A 33 -22.713 -11.788 -7.492 1.00 0.00 C ATOM 449 CG PRO A 33 -23.658 -12.159 -8.623 1.00 0.00 C ATOM 450 CD PRO A 33 -22.937 -13.146 -9.527 1.00 0.00 C ATOM 0 HA PRO A 33 -20.629 -12.335 -7.334 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -23.226 -11.812 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -22.327 -10.777 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -24.572 -12.601 -8.227 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -23.950 -11.271 -9.183 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -23.507 -14.068 -9.641 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -22.793 -12.735 -10.526 1.00 0.00 H new ATOM 458 N ASP A 34 -21.118 -13.612 -5.311 1.00 0.00 N ATOM 459 CA ASP A 34 -21.160 -14.546 -4.199 1.00 0.00 C ATOM 460 C ASP A 34 -21.110 -13.767 -2.883 1.00 0.00 C ATOM 461 O ASP A 34 -20.579 -14.258 -1.887 1.00 0.00 O ATOM 462 CB ASP A 34 -19.962 -15.497 -4.232 1.00 0.00 C ATOM 463 CG ASP A 34 -19.469 -15.867 -5.632 1.00 0.00 C ATOM 464 OD1 ASP A 34 -20.117 -16.741 -6.249 1.00 0.00 O ATOM 465 OD2 ASP A 34 -18.456 -15.269 -6.054 1.00 0.00 O ATOM 0 H ASP A 34 -20.598 -12.754 -5.128 1.00 0.00 H new ATOM 0 HA ASP A 34 -22.081 -15.124 -4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -19.139 -15.040 -3.682 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -20.229 -16.412 -3.703 1.00 0.00 H new ATOM 470 N CYS A 35 -21.670 -12.567 -2.920 1.00 0.00 N ATOM 471 CA CYS A 35 -21.695 -11.716 -1.743 1.00 0.00 C ATOM 472 C CYS A 35 -23.120 -11.709 -1.186 1.00 0.00 C ATOM 473 O CYS A 35 -23.979 -12.452 -1.658 1.00 0.00 O ATOM 474 CB CYS A 35 -21.197 -10.303 -2.055 1.00 0.00 C ATOM 475 SG CYS A 35 -19.380 -10.096 -1.979 1.00 0.00 S ATOM 0 H CYS A 35 -22.110 -12.164 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 35 -21.013 -12.112 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -21.539 -10.024 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -21.658 -9.607 -1.354 1.00 0.00 H new ATOM 480 N ASP A 36 -23.327 -10.860 -0.190 1.00 0.00 N ATOM 481 CA ASP A 36 -24.634 -10.746 0.437 1.00 0.00 C ATOM 482 C ASP A 36 -25.720 -10.859 -0.635 1.00 0.00 C ATOM 483 O ASP A 36 -26.611 -11.701 -0.534 1.00 0.00 O ATOM 484 CB ASP A 36 -24.795 -9.393 1.132 1.00 0.00 C ATOM 485 CG ASP A 36 -26.019 -9.276 2.042 1.00 0.00 C ATOM 486 OD1 ASP A 36 -26.997 -8.589 1.711 1.00 0.00 O ATOM 487 OD2 ASP A 36 -25.942 -9.935 3.148 1.00 0.00 O ATOM 0 H ASP A 36 -22.612 -10.245 0.198 1.00 0.00 H new ATOM 0 HA ASP A 36 -24.725 -11.543 1.175 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -23.901 -9.197 1.724 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -24.851 -8.615 0.371 1.00 0.00 H new ATOM 493 N ASP A 37 -25.609 -10.000 -1.637 1.00 0.00 N ATOM 494 CA ASP A 37 -26.571 -9.992 -2.726 1.00 0.00 C ATOM 495 C ASP A 37 -25.846 -10.278 -4.043 1.00 0.00 C ATOM 496 O ASP A 37 -26.245 -11.165 -4.796 1.00 0.00 O ATOM 497 CB ASP A 37 -27.254 -8.629 -2.849 1.00 0.00 C ATOM 498 CG ASP A 37 -28.765 -8.681 -3.084 1.00 0.00 C ATOM 499 OD1 ASP A 37 -29.249 -8.401 -4.191 1.00 0.00 O ATOM 500 OD2 ASP A 37 -29.465 -9.032 -2.059 1.00 0.00 O ATOM 0 H ASP A 37 -24.867 -9.304 -1.718 1.00 0.00 H new ATOM 0 HA ASP A 37 -27.322 -10.754 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -27.062 -8.060 -1.939 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -26.792 -8.081 -3.671 1.00 0.00 H new ATOM 506 N GLY A 38 -24.793 -9.510 -4.280 1.00 0.00 N ATOM 507 CA GLY A 38 -24.008 -9.669 -5.493 1.00 0.00 C ATOM 508 C GLY A 38 -23.619 -8.310 -6.077 1.00 0.00 C ATOM 509 O GLY A 38 -24.185 -7.876 -7.080 1.00 0.00 O ATOM 0 H GLY A 38 -24.465 -8.776 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.109 -10.246 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -24.580 -10.235 -6.229 1.00 0.00 H new ATOM 513 N ARG A 39 -22.656 -7.675 -5.425 1.00 0.00 N ATOM 514 CA ARG A 39 -22.185 -6.373 -5.867 1.00 0.00 C ATOM 515 C ARG A 39 -20.659 -6.369 -5.973 1.00 0.00 C ATOM 516 O ARG A 39 -20.052 -5.325 -6.207 1.00 0.00 O ATOM 517 CB ARG A 39 -22.626 -5.271 -4.902 1.00 0.00 C ATOM 518 CG ARG A 39 -22.206 -5.598 -3.468 1.00 0.00 C ATOM 519 CD ARG A 39 -22.566 -4.455 -2.516 1.00 0.00 C ATOM 520 NE ARG A 39 -24.023 -4.452 -2.257 1.00 0.00 N ATOM 521 CZ ARG A 39 -24.693 -3.411 -1.718 1.00 0.00 C ATOM 522 NH1 ARG A 39 -24.042 -2.279 -1.377 1.00 0.00 N ATOM 523 NH2 ARG A 39 -25.995 -3.517 -1.531 1.00 0.00 N ATOM 0 H ARG A 39 -22.189 -8.038 -4.594 1.00 0.00 H new ATOM 0 HA ARG A 39 -22.621 -6.177 -6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -22.188 -4.320 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -23.709 -5.153 -4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -22.696 -6.515 -3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -21.132 -5.781 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -22.022 -4.567 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -22.263 -3.501 -2.949 1.00 0.00 H new ATOM 0 HE ARG A 39 -24.554 -5.288 -2.501 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -23.036 -2.205 -1.526 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -24.556 -1.498 -0.970 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -26.480 -4.376 -1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -26.517 -2.740 -1.125 1.00 0.00 H new ATOM 536 N ASP A 40 -20.082 -7.549 -5.796 1.00 0.00 N ATOM 537 CA ASP A 40 -18.638 -7.694 -5.869 1.00 0.00 C ATOM 538 C ASP A 40 -18.199 -7.651 -7.334 1.00 0.00 C ATOM 539 O ASP A 40 -17.008 -7.730 -7.631 1.00 0.00 O ATOM 540 CB ASP A 40 -18.189 -9.033 -5.280 1.00 0.00 C ATOM 541 CG ASP A 40 -19.052 -10.234 -5.672 1.00 0.00 C ATOM 542 OD1 ASP A 40 -20.183 -10.316 -5.145 1.00 0.00 O ATOM 543 OD2 ASP A 40 -18.562 -11.043 -6.489 1.00 0.00 O ATOM 0 H ASP A 40 -20.588 -8.413 -5.602 1.00 0.00 H new ATOM 0 HA ASP A 40 -18.188 -6.880 -5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -17.163 -9.225 -5.593 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -18.180 -8.950 -4.193 1.00 0.00 H new ATOM 548 N GLU A 41 -19.184 -7.526 -8.211 1.00 0.00 N ATOM 549 CA GLU A 41 -18.914 -7.471 -9.637 1.00 0.00 C ATOM 550 C GLU A 41 -20.068 -6.783 -10.370 1.00 0.00 C ATOM 551 O GLU A 41 -20.287 -7.025 -11.556 1.00 0.00 O ATOM 552 CB GLU A 41 -18.663 -8.871 -10.202 1.00 0.00 C ATOM 553 CG GLU A 41 -19.926 -9.731 -10.116 1.00 0.00 C ATOM 554 CD GLU A 41 -19.575 -11.221 -10.121 1.00 0.00 C ATOM 555 OE1 GLU A 41 -18.606 -11.578 -9.418 1.00 0.00 O ATOM 556 OE2 GLU A 41 -20.285 -11.968 -10.828 1.00 0.00 O ATOM 0 H GLU A 41 -20.171 -7.461 -7.961 1.00 0.00 H new ATOM 0 HA GLU A 41 -18.009 -6.884 -9.793 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.340 -8.796 -11.240 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -17.854 -9.350 -9.650 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -20.476 -9.486 -9.207 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.582 -9.505 -10.957 1.00 0.00 H new ATOM 563 N TRP A 42 -20.776 -5.940 -9.633 1.00 0.00 N ATOM 564 CA TRP A 42 -21.902 -5.215 -10.198 1.00 0.00 C ATOM 565 C TRP A 42 -21.435 -4.555 -11.497 1.00 0.00 C ATOM 566 O TRP A 42 -21.703 -5.061 -12.585 1.00 0.00 O ATOM 567 CB TRP A 42 -22.471 -4.215 -9.190 1.00 0.00 C ATOM 568 CG TRP A 42 -23.984 -4.326 -8.990 1.00 0.00 C ATOM 569 CD1 TRP A 42 -24.650 -4.587 -7.857 1.00 0.00 C ATOM 570 CD2 TRP A 42 -24.999 -4.166 -10.004 1.00 0.00 C ATOM 571 NE1 TRP A 42 -26.014 -4.608 -8.066 1.00 0.00 N ATOM 572 CE2 TRP A 42 -26.233 -4.344 -9.413 1.00 0.00 C ATOM 573 CE3 TRP A 42 -24.878 -3.881 -11.376 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -27.440 -4.256 -10.117 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -26.094 -3.797 -12.065 1.00 0.00 C ATOM 576 CH2 TRP A 42 -27.344 -3.973 -11.484 1.00 0.00 C ATOM 0 H TRP A 42 -20.592 -5.743 -8.649 1.00 0.00 H new ATOM 0 HA TRP A 42 -22.723 -5.895 -10.428 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -21.976 -4.361 -8.230 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -22.232 -3.205 -9.521 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -24.179 -4.759 -6.901 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -26.730 -4.785 -7.361 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -23.923 -3.738 -11.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -28.394 -4.399 -9.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -26.058 -3.580 -13.122 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -28.238 -3.892 -12.085 1.00 0.00 H new ATOM 587 N GLY A 43 -20.745 -3.435 -11.339 1.00 0.00 N ATOM 588 CA GLY A 43 -20.239 -2.700 -12.486 1.00 0.00 C ATOM 589 C GLY A 43 -18.989 -3.371 -13.058 1.00 0.00 C ATOM 590 O GLY A 43 -17.972 -2.714 -13.275 1.00 0.00 O ATOM 0 H GLY A 43 -20.524 -3.019 -10.434 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -21.010 -2.643 -13.255 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -20.005 -1.677 -12.192 1.00 0.00 H new ATOM 594 N CYS A 44 -19.105 -4.671 -13.286 1.00 0.00 N ATOM 595 CA CYS A 44 -17.997 -5.438 -13.830 1.00 0.00 C ATOM 596 C CYS A 44 -18.470 -6.120 -15.115 1.00 0.00 C ATOM 597 O CYS A 44 -17.744 -6.153 -16.107 1.00 0.00 O ATOM 598 CB CYS A 44 -17.455 -6.445 -12.814 1.00 0.00 C ATOM 599 SG CYS A 44 -15.633 -6.616 -12.800 1.00 0.00 S ATOM 0 H CYS A 44 -19.950 -5.213 -13.104 1.00 0.00 H new ATOM 0 HA CYS A 44 -17.166 -4.771 -14.060 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -17.786 -6.149 -11.818 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -17.896 -7.420 -13.020 1.00 0.00 H new