USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot -169:sc= 0.979 USER MOD Single : A 7 SER OG : rot -170:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 161:sc= -0.0579 (180deg=-0.871) USER MOD Single : A 23 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.12) USER MOD Single : A 25 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.39) USER MOD Single : A 26 LYS NZ :NH3+ -143:sc= -0.824 (180deg=-2.86!) USER MOD Single : A 31 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.645 7.142 1.749 1.00 0.00 N ATOM 14 CA CYS A 2 10.899 6.492 1.237 1.00 0.00 C ATOM 15 C CYS A 2 10.655 5.508 0.069 1.00 0.00 C ATOM 16 O CYS A 2 9.540 5.322 -0.378 1.00 0.00 O ATOM 17 CB CYS A 2 11.556 5.747 2.417 1.00 0.00 C ATOM 18 SG CYS A 2 10.515 4.616 3.374 1.00 0.00 S ATOM 0 HA CYS A 2 11.544 7.274 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.401 5.179 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.961 6.492 3.102 1.00 0.00 H new ATOM 23 N SER A 3 11.734 4.909 -0.374 1.00 0.00 N ATOM 24 CA SER A 3 11.703 3.918 -1.501 1.00 0.00 C ATOM 25 C SER A 3 11.853 2.502 -0.933 1.00 0.00 C ATOM 26 O SER A 3 12.451 2.341 0.110 1.00 0.00 O ATOM 27 CB SER A 3 12.860 4.225 -2.454 1.00 0.00 C ATOM 28 OG SER A 3 12.283 5.080 -3.429 1.00 0.00 O ATOM 0 H SER A 3 12.665 5.070 0.010 1.00 0.00 H new ATOM 0 HA SER A 3 10.758 3.986 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.686 4.711 -1.935 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.258 3.316 -2.905 1.00 0.00 H new ATOM 0 HG SER A 3 12.909 5.196 -4.174 1.00 0.00 H new ATOM 34 N GLY A 4 11.321 1.527 -1.629 1.00 0.00 N ATOM 35 CA GLY A 4 11.409 0.106 -1.165 1.00 0.00 C ATOM 36 C GLY A 4 12.490 -0.620 -1.969 1.00 0.00 C ATOM 37 O GLY A 4 13.060 -0.051 -2.879 1.00 0.00 O ATOM 0 H GLY A 4 10.823 1.657 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.646 0.072 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.448 -0.391 -1.294 1.00 0.00 H new ATOM 41 N ARG A 5 12.749 -1.856 -1.624 1.00 0.00 N ATOM 42 CA ARG A 5 13.791 -2.645 -2.355 1.00 0.00 C ATOM 43 C ARG A 5 13.304 -2.951 -3.783 1.00 0.00 C ATOM 44 O ARG A 5 12.628 -3.932 -4.029 1.00 0.00 O ATOM 45 CB ARG A 5 14.048 -3.943 -1.568 1.00 0.00 C ATOM 46 CG ARG A 5 15.312 -4.641 -2.123 1.00 0.00 C ATOM 47 CD ARG A 5 15.393 -6.069 -1.574 1.00 0.00 C ATOM 48 NE ARG A 5 14.234 -6.846 -2.110 1.00 0.00 N ATOM 49 CZ ARG A 5 14.337 -8.134 -2.293 1.00 0.00 C ATOM 50 NH1 ARG A 5 14.098 -8.938 -1.294 1.00 0.00 N ATOM 51 NH2 ARG A 5 14.677 -8.571 -3.473 1.00 0.00 N ATOM 0 H ARG A 5 12.283 -2.355 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 5 14.719 -2.079 -2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.178 -3.719 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.187 -4.607 -1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.280 -4.661 -3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.203 -4.081 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.332 -6.536 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.371 -6.058 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 5 13.361 -6.368 -2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.835 -8.558 -0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.174 -9.947 -1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.856 -7.910 -4.229 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.764 -9.573 -3.640 1.00 0.00 H new ATOM 65 N GLY A 6 13.682 -2.071 -4.676 1.00 0.00 N ATOM 66 CA GLY A 6 13.310 -2.186 -6.120 1.00 0.00 C ATOM 67 C GLY A 6 12.885 -0.810 -6.652 1.00 0.00 C ATOM 68 O GLY A 6 12.696 -0.633 -7.840 1.00 0.00 O ATOM 0 H GLY A 6 14.250 -1.253 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 6 14.155 -2.564 -6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.496 -2.901 -6.241 1.00 0.00 H new ATOM 72 N SER A 7 12.749 0.124 -5.744 1.00 0.00 N ATOM 73 CA SER A 7 12.343 1.520 -6.091 1.00 0.00 C ATOM 74 C SER A 7 13.644 2.313 -6.221 1.00 0.00 C ATOM 75 O SER A 7 14.650 1.916 -5.673 1.00 0.00 O ATOM 76 CB SER A 7 11.490 2.111 -4.964 1.00 0.00 C ATOM 77 OG SER A 7 10.345 1.276 -4.883 1.00 0.00 O ATOM 0 H SER A 7 12.907 -0.029 -4.748 1.00 0.00 H new ATOM 0 HA SER A 7 11.755 1.551 -7.008 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.037 2.121 -4.021 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.210 3.142 -5.182 1.00 0.00 H new ATOM 0 HG SER A 7 9.682 1.687 -4.290 1.00 0.00 H new ATOM 83 N ARG A 8 13.606 3.407 -6.932 1.00 0.00 N ATOM 84 CA ARG A 8 14.840 4.235 -7.103 1.00 0.00 C ATOM 85 C ARG A 8 15.115 5.042 -5.827 1.00 0.00 C ATOM 86 O ARG A 8 14.601 4.741 -4.768 1.00 0.00 O ATOM 87 CB ARG A 8 14.636 5.180 -8.336 1.00 0.00 C ATOM 88 CG ARG A 8 13.672 6.339 -7.989 1.00 0.00 C ATOM 89 CD ARG A 8 13.472 7.275 -9.198 1.00 0.00 C ATOM 90 NE ARG A 8 13.390 8.665 -8.660 1.00 0.00 N ATOM 91 CZ ARG A 8 13.185 9.684 -9.451 1.00 0.00 C ATOM 92 NH1 ARG A 8 12.010 9.840 -9.996 1.00 0.00 N ATOM 93 NH2 ARG A 8 14.170 10.511 -9.665 1.00 0.00 N ATOM 0 H ARG A 8 12.775 3.765 -7.403 1.00 0.00 H new ATOM 0 HA ARG A 8 15.704 3.594 -7.280 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.598 5.584 -8.653 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.238 4.609 -9.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.710 5.934 -7.675 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.069 6.907 -7.147 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.300 7.181 -9.901 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.563 7.016 -9.741 1.00 0.00 H new ATOM 0 HE ARG A 8 13.496 8.822 -7.658 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.265 9.171 -9.802 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.836 10.631 -10.616 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.074 10.354 -9.219 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.037 11.315 -10.278 1.00 0.00 H new ATOM 107 N CYS A 9 15.931 6.048 -5.981 1.00 0.00 N ATOM 108 CA CYS A 9 16.297 6.930 -4.845 1.00 0.00 C ATOM 109 C CYS A 9 16.831 8.296 -5.350 1.00 0.00 C ATOM 110 O CYS A 9 17.723 8.315 -6.174 1.00 0.00 O ATOM 111 CB CYS A 9 17.356 6.201 -3.991 1.00 0.00 C ATOM 112 SG CYS A 9 18.475 5.041 -4.816 1.00 0.00 S ATOM 0 H CYS A 9 16.367 6.298 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 9 15.415 7.139 -4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.966 6.959 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 9 16.832 5.656 -3.206 1.00 0.00 H new ATOM 147 N GLN A 12 14.536 8.759 -0.683 1.00 0.00 N ATOM 148 CA GLN A 12 15.628 8.041 0.045 1.00 0.00 C ATOM 149 C GLN A 12 15.106 6.672 0.480 1.00 0.00 C ATOM 150 O GLN A 12 14.048 6.590 1.070 1.00 0.00 O ATOM 151 CB GLN A 12 16.038 8.870 1.269 1.00 0.00 C ATOM 152 CG GLN A 12 16.792 10.131 0.801 1.00 0.00 C ATOM 153 CD GLN A 12 17.168 10.969 2.028 1.00 0.00 C ATOM 154 OE1 GLN A 12 16.744 12.098 2.183 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.962 10.450 2.924 1.00 0.00 N ATOM 0 HA GLN A 12 16.497 7.906 -0.599 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.156 9.152 1.844 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.672 8.277 1.928 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.688 9.851 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.168 10.714 0.124 1.00 0.00 H new ATOM 0 HE21 GLN A 12 18.321 9.503 2.800 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.223 10.991 3.748 1.00 0.00 H new ATOM 164 N CYS A 13 15.851 5.641 0.172 1.00 0.00 N ATOM 165 CA CYS A 13 15.411 4.267 0.553 1.00 0.00 C ATOM 166 C CYS A 13 15.093 4.156 2.043 1.00 0.00 C ATOM 167 O CYS A 13 15.764 4.728 2.882 1.00 0.00 O ATOM 168 CB CYS A 13 16.510 3.276 0.185 1.00 0.00 C ATOM 169 SG CYS A 13 17.520 3.664 -1.264 1.00 0.00 S ATOM 0 H CYS A 13 16.741 5.692 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 13 14.494 4.042 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.175 3.174 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.047 2.303 0.023 1.00 0.00 H new ATOM 174 N CYS A 14 14.055 3.406 2.299 1.00 0.00 N ATOM 175 CA CYS A 14 13.569 3.165 3.686 1.00 0.00 C ATOM 176 C CYS A 14 14.655 2.551 4.580 1.00 0.00 C ATOM 177 O CYS A 14 15.699 2.144 4.104 1.00 0.00 O ATOM 178 CB CYS A 14 12.355 2.234 3.599 1.00 0.00 C ATOM 179 SG CYS A 14 10.959 2.805 2.599 1.00 0.00 S ATOM 0 H CYS A 14 13.507 2.936 1.578 1.00 0.00 H new ATOM 0 HA CYS A 14 13.297 4.117 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.689 1.276 3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.995 2.050 4.611 1.00 0.00 H new ATOM 184 N MET A 15 14.369 2.506 5.856 1.00 0.00 N ATOM 185 CA MET A 15 15.330 1.937 6.843 1.00 0.00 C ATOM 186 C MET A 15 15.674 0.488 6.468 1.00 0.00 C ATOM 187 O MET A 15 14.796 -0.312 6.208 1.00 0.00 O ATOM 188 CB MET A 15 14.680 2.003 8.241 1.00 0.00 C ATOM 189 CG MET A 15 15.753 1.891 9.349 1.00 0.00 C ATOM 190 SD MET A 15 15.607 0.506 10.508 1.00 0.00 S ATOM 191 CE MET A 15 16.550 -0.732 9.582 1.00 0.00 C ATOM 0 H MET A 15 13.496 2.845 6.260 1.00 0.00 H new ATOM 0 HA MET A 15 16.258 2.509 6.843 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.134 2.940 8.350 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.954 1.197 8.348 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.729 1.827 8.868 1.00 0.00 H new ATOM 0 HG3 MET A 15 15.741 2.816 9.925 1.00 0.00 H new ATOM 0 HE1 MET A 15 16.862 -1.530 10.255 1.00 0.00 H new ATOM 0 HE2 MET A 15 15.926 -1.148 8.791 1.00 0.00 H new ATOM 0 HE3 MET A 15 17.430 -0.264 9.142 1.00 0.00 H new ATOM 201 N GLY A 16 16.953 0.209 6.451 1.00 0.00 N ATOM 202 CA GLY A 16 17.456 -1.146 6.105 1.00 0.00 C ATOM 203 C GLY A 16 18.011 -1.157 4.678 1.00 0.00 C ATOM 204 O GLY A 16 18.886 -1.940 4.366 1.00 0.00 O ATOM 0 H GLY A 16 17.685 0.885 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.234 -1.443 6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.650 -1.875 6.195 1.00 0.00 H new ATOM 208 N LEU A 17 17.493 -0.289 3.845 1.00 0.00 N ATOM 209 CA LEU A 17 17.957 -0.208 2.434 1.00 0.00 C ATOM 210 C LEU A 17 19.078 0.828 2.274 1.00 0.00 C ATOM 211 O LEU A 17 19.345 1.630 3.149 1.00 0.00 O ATOM 212 CB LEU A 17 16.807 0.224 1.497 1.00 0.00 C ATOM 213 CG LEU A 17 15.588 -0.724 1.488 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.576 -0.208 0.458 1.00 0.00 C ATOM 215 CD2 LEU A 17 15.956 -2.187 1.164 1.00 0.00 C ATOM 0 H LEU A 17 16.758 0.374 4.091 1.00 0.00 H new ATOM 0 HA LEU A 17 18.317 -1.203 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.473 1.219 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.195 0.304 0.482 1.00 0.00 H new ATOM 0 HG LEU A 17 15.166 -0.727 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.708 -0.867 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.261 0.799 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.039 -0.189 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.055 -2.800 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.417 -2.236 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.656 -2.560 1.911 1.00 0.00 H new ATOM 227 N ARG A 18 19.686 0.742 1.123 1.00 0.00 N ATOM 228 CA ARG A 18 20.802 1.632 0.708 1.00 0.00 C ATOM 229 C ARG A 18 20.557 1.889 -0.776 1.00 0.00 C ATOM 230 O ARG A 18 20.097 1.014 -1.482 1.00 0.00 O ATOM 231 CB ARG A 18 22.163 0.942 0.888 1.00 0.00 C ATOM 232 CG ARG A 18 22.034 -0.578 1.088 1.00 0.00 C ATOM 233 CD ARG A 18 23.370 -1.260 0.754 1.00 0.00 C ATOM 234 NE ARG A 18 23.656 -0.995 -0.680 1.00 0.00 N ATOM 235 CZ ARG A 18 24.725 -1.486 -1.241 1.00 0.00 C ATOM 236 NH1 ARG A 18 24.905 -2.778 -1.229 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.573 -0.667 -1.796 1.00 0.00 N ATOM 0 H ARG A 18 19.437 0.050 0.417 1.00 0.00 H new ATOM 0 HA ARG A 18 20.828 2.543 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.784 1.138 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.675 1.376 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.751 -0.796 2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.244 -0.973 0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.169 -0.869 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.312 -2.332 0.942 1.00 0.00 H new ATOM 0 HE ARG A 18 23.012 -0.425 -1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.215 -3.385 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.735 -3.181 -1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.394 0.337 -1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.416 -1.030 -2.241 1.00 0.00 H new ATOM 251 N CYS A 19 20.876 3.079 -1.199 1.00 0.00 N ATOM 252 CA CYS A 19 20.671 3.458 -2.633 1.00 0.00 C ATOM 253 C CYS A 19 21.731 2.928 -3.607 1.00 0.00 C ATOM 254 O CYS A 19 22.853 3.396 -3.624 1.00 0.00 O ATOM 255 CB CYS A 19 20.615 4.994 -2.727 1.00 0.00 C ATOM 256 SG CYS A 19 20.325 5.710 -4.365 1.00 0.00 S ATOM 0 H CYS A 19 21.273 3.813 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 19 19.737 2.988 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.828 5.345 -2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.556 5.391 -2.346 1.00 0.00 H new ATOM 261 N GLY A 20 21.330 1.955 -4.389 1.00 0.00 N ATOM 262 CA GLY A 20 22.253 1.347 -5.394 1.00 0.00 C ATOM 263 C GLY A 20 22.194 2.252 -6.621 1.00 0.00 C ATOM 264 O GLY A 20 21.258 2.170 -7.393 1.00 0.00 O ATOM 0 H GLY A 20 20.393 1.553 -4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.269 1.285 -5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.945 0.332 -5.643 1.00 0.00 H new ATOM 268 N ARG A 21 23.189 3.090 -6.756 1.00 0.00 N ATOM 269 CA ARG A 21 23.242 4.029 -7.912 1.00 0.00 C ATOM 270 C ARG A 21 23.324 3.298 -9.259 1.00 0.00 C ATOM 271 O ARG A 21 23.809 2.186 -9.348 1.00 0.00 O ATOM 272 CB ARG A 21 24.465 4.957 -7.739 1.00 0.00 C ATOM 273 CG ARG A 21 24.082 6.373 -8.217 1.00 0.00 C ATOM 274 CD ARG A 21 25.273 7.326 -8.046 1.00 0.00 C ATOM 275 NE ARG A 21 24.734 8.712 -7.904 1.00 0.00 N ATOM 276 CZ ARG A 21 25.520 9.672 -7.498 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.762 9.790 -6.222 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.035 10.480 -8.383 1.00 0.00 N ATOM 0 H ARG A 21 23.973 3.163 -6.108 1.00 0.00 H new ATOM 0 HA ARG A 21 22.318 4.606 -7.923 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.776 4.982 -6.695 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.310 4.580 -8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.778 6.342 -9.263 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.228 6.739 -7.647 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.858 7.052 -7.168 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.940 7.262 -8.906 1.00 0.00 H new ATOM 0 HE ARG A 21 23.757 8.907 -8.123 1.00 0.00 H new ATOM 0 HH11 ARG A 21 25.340 9.139 -5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 21 26.374 10.534 -5.886 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.821 10.356 -9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.651 11.236 -8.085 1.00 0.00 H new ATOM 292 N GLY A 22 22.837 3.977 -10.264 1.00 0.00 N ATOM 293 CA GLY A 22 22.826 3.434 -11.654 1.00 0.00 C ATOM 294 C GLY A 22 21.801 4.218 -12.476 1.00 0.00 C ATOM 295 O GLY A 22 21.595 5.395 -12.244 1.00 0.00 O ATOM 0 H GLY A 22 22.436 4.911 -10.176 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.816 3.520 -12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.572 2.374 -11.644 1.00 0.00 H new ATOM 299 N ASN A 23 21.186 3.543 -13.414 1.00 0.00 N ATOM 300 CA ASN A 23 20.163 4.203 -14.280 1.00 0.00 C ATOM 301 C ASN A 23 19.261 3.127 -14.928 1.00 0.00 C ATOM 302 O ASN A 23 19.732 2.388 -15.772 1.00 0.00 O ATOM 303 CB ASN A 23 20.882 5.025 -15.379 1.00 0.00 C ATOM 304 CG ASN A 23 19.891 6.011 -16.016 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.075 7.211 -15.966 1.00 0.00 O ATOM 306 ND2 ASN A 23 18.831 5.553 -16.626 1.00 0.00 N ATOM 0 H ASN A 23 21.350 2.557 -13.618 1.00 0.00 H new ATOM 0 HA ASN A 23 19.543 4.868 -13.679 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.724 5.567 -14.949 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.287 4.358 -16.140 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.169 6.201 -17.054 1.00 0.00 H new ATOM 0 HD22 ASN A 23 18.665 4.548 -16.675 1.00 0.00 H new ATOM 313 N PRO A 24 18.005 3.048 -14.536 1.00 0.00 N ATOM 314 CA PRO A 24 17.414 3.791 -13.389 1.00 0.00 C ATOM 315 C PRO A 24 18.006 3.305 -12.054 1.00 0.00 C ATOM 316 O PRO A 24 18.224 2.122 -11.876 1.00 0.00 O ATOM 317 CB PRO A 24 15.906 3.554 -13.471 1.00 0.00 C ATOM 318 CG PRO A 24 15.677 2.431 -14.523 1.00 0.00 C ATOM 319 CD PRO A 24 17.021 2.179 -15.236 1.00 0.00 C ATOM 0 HA PRO A 24 17.639 4.856 -13.437 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.509 3.259 -12.500 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.388 4.467 -13.763 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.323 1.520 -14.040 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.913 2.729 -15.241 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.309 1.129 -15.174 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.958 2.430 -16.295 1.00 0.00 H new ATOM 327 N GLN A 25 18.248 4.236 -11.161 1.00 0.00 N ATOM 328 CA GLN A 25 18.822 3.893 -9.815 1.00 0.00 C ATOM 329 C GLN A 25 17.859 2.937 -9.092 1.00 0.00 C ATOM 330 O GLN A 25 16.670 2.982 -9.342 1.00 0.00 O ATOM 331 CB GLN A 25 18.992 5.182 -8.983 1.00 0.00 C ATOM 332 CG GLN A 25 19.918 6.172 -9.723 1.00 0.00 C ATOM 333 CD GLN A 25 19.984 7.502 -8.959 1.00 0.00 C ATOM 334 OE1 GLN A 25 18.978 8.105 -8.643 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.152 7.992 -8.645 1.00 0.00 N ATOM 0 H GLN A 25 18.071 5.230 -11.307 1.00 0.00 H new ATOM 0 HA GLN A 25 19.794 3.415 -9.938 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.020 5.642 -8.808 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.411 4.941 -8.006 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.917 5.747 -9.817 1.00 0.00 H new ATOM 0 HG3 GLN A 25 19.548 6.342 -10.734 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.002 7.492 -8.906 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.215 8.875 -8.138 1.00 0.00 H new ATOM 344 N LYS A 26 18.388 2.107 -8.224 1.00 0.00 N ATOM 345 CA LYS A 26 17.527 1.135 -7.474 1.00 0.00 C ATOM 346 C LYS A 26 18.097 0.785 -6.088 1.00 0.00 C ATOM 347 O LYS A 26 19.242 0.394 -5.963 1.00 0.00 O ATOM 348 CB LYS A 26 17.386 -0.175 -8.293 1.00 0.00 C ATOM 349 CG LYS A 26 16.253 -0.055 -9.344 1.00 0.00 C ATOM 350 CD LYS A 26 16.104 -1.382 -10.130 1.00 0.00 C ATOM 351 CE LYS A 26 15.300 -2.420 -9.323 1.00 0.00 C ATOM 352 NZ LYS A 26 16.187 -3.127 -8.356 1.00 0.00 N ATOM 0 H LYS A 26 19.382 2.060 -8.002 1.00 0.00 H new ATOM 0 HA LYS A 26 16.559 1.615 -7.329 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.328 -0.398 -8.793 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.177 -1.007 -7.621 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.313 0.190 -8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.472 0.761 -10.033 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.606 -1.191 -11.080 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.091 -1.783 -10.362 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.489 -1.925 -8.788 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.842 -3.141 -10.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.903 -4.125 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.173 -3.068 -8.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.105 -2.682 -7.420 1.00 0.00 H new ATOM 366 N CYS A 27 17.268 0.949 -5.087 1.00 0.00 N ATOM 367 CA CYS A 27 17.667 0.645 -3.689 1.00 0.00 C ATOM 368 C CYS A 27 17.748 -0.870 -3.479 1.00 0.00 C ATOM 369 O CYS A 27 16.985 -1.631 -4.043 1.00 0.00 O ATOM 370 CB CYS A 27 16.640 1.220 -2.698 1.00 0.00 C ATOM 371 SG CYS A 27 16.337 3.001 -2.758 1.00 0.00 S ATOM 0 H CYS A 27 16.312 1.289 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 27 18.642 1.099 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.691 0.711 -2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 27 16.967 0.967 -1.689 1.00 0.00 H new ATOM 376 N ILE A 28 18.692 -1.232 -2.658 1.00 0.00 N ATOM 377 CA ILE A 28 18.957 -2.652 -2.301 1.00 0.00 C ATOM 378 C ILE A 28 18.995 -2.663 -0.773 1.00 0.00 C ATOM 379 O ILE A 28 18.633 -1.680 -0.159 1.00 0.00 O ATOM 380 CB ILE A 28 20.313 -3.082 -2.890 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.421 -2.082 -2.438 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.195 -3.223 -4.429 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.665 -0.967 -3.439 1.00 0.00 C ATOM 0 H ILE A 28 19.318 -0.570 -2.200 1.00 0.00 H new ATOM 0 HA ILE A 28 18.207 -3.341 -2.690 1.00 0.00 H new ATOM 0 HB ILE A 28 20.604 -4.062 -2.511 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.139 -1.646 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.351 -2.628 -2.278 1.00 0.00 H new ATOM 0 HG21 ILE A 28 21.157 -3.527 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.443 -3.975 -4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.902 -2.266 -4.861 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.447 -0.306 -3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.977 -1.395 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.746 -0.398 -3.581 1.00 0.00 H new ATOM 395 N GLY A 29 19.439 -3.749 -0.202 1.00 0.00 N ATOM 396 CA GLY A 29 19.505 -3.849 1.282 1.00 0.00 C ATOM 397 C GLY A 29 20.940 -3.837 1.800 1.00 0.00 C ATOM 398 O GLY A 29 21.838 -4.364 1.173 1.00 0.00 O ATOM 0 H GLY A 29 19.761 -4.576 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.954 -3.019 1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.012 -4.766 1.604 1.00 0.00 H new ATOM 402 N ALA A 30 21.102 -3.218 2.941 1.00 0.00 N ATOM 403 CA ALA A 30 22.446 -3.117 3.593 1.00 0.00 C ATOM 404 C ALA A 30 22.955 -4.517 3.960 1.00 0.00 C ATOM 405 O ALA A 30 24.147 -4.751 4.014 1.00 0.00 O ATOM 406 CB ALA A 30 22.308 -2.243 4.845 1.00 0.00 C ATOM 0 H ALA A 30 20.346 -2.770 3.459 1.00 0.00 H new ATOM 0 HA ALA A 30 23.167 -2.666 2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.277 -2.156 5.337 1.00 0.00 H new ATOM 0 HB2 ALA A 30 21.955 -1.252 4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.593 -2.699 5.530 1.00 0.00 H new ATOM 412 N HIS A 31 22.019 -5.403 4.198 1.00 0.00 N ATOM 413 CA HIS A 31 22.350 -6.816 4.562 1.00 0.00 C ATOM 414 C HIS A 31 22.377 -7.671 3.279 1.00 0.00 C ATOM 415 O HIS A 31 22.068 -8.847 3.279 1.00 0.00 O ATOM 416 CB HIS A 31 21.276 -7.316 5.551 1.00 0.00 C ATOM 417 CG HIS A 31 21.745 -8.620 6.203 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.303 -9.796 5.906 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.684 -8.848 7.194 1.00 0.00 C ATOM 420 CE1 HIS A 31 21.900 -10.684 6.634 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.769 -10.139 7.449 1.00 0.00 N ATOM 0 H HIS A 31 21.020 -5.202 4.154 1.00 0.00 H new ATOM 0 HA HIS A 31 23.329 -6.888 5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.092 -6.561 6.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.333 -7.477 5.029 1.00 0.00 H new ATOM 0 HD2 HIS A 31 23.263 -8.081 7.687 1.00 0.00 H new ATOM 0 HE1 HIS A 31 21.706 -11.745 6.577 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.373 -10.606 8.126 1.00 0.00 H new