USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 11 SER OG : rot 84:sc= 1.7 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.807 K(o=0.81,f=-5.5!) USER MOD Single : A 23 LYS NZ :NH3+ 145:sc= 1.24 (180deg=0.671) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= -0.0136 (180deg=-0.0136) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 5.101 3.409 4.533 1.00 0.00 N ATOM 27 CA GLU A 3 5.572 3.496 3.151 1.00 0.00 C ATOM 28 C GLU A 3 5.371 2.162 2.417 1.00 0.00 C ATOM 29 O GLU A 3 5.190 1.127 3.056 1.00 0.00 O ATOM 30 CB GLU A 3 7.046 3.947 3.144 1.00 0.00 C ATOM 31 CG GLU A 3 8.033 3.229 4.089 1.00 0.00 C ATOM 32 CD GLU A 3 8.503 1.854 3.600 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.401 1.834 2.721 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.986 0.832 4.103 1.00 0.00 O ATOM 0 HA GLU A 3 4.984 4.238 2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.422 3.840 2.126 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.070 5.010 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.906 3.866 4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.560 3.111 5.064 1.00 0.00 H new ATOM 41 N CYS A 4 5.419 2.153 1.080 1.00 0.00 N ATOM 42 CA CYS A 4 5.550 0.909 0.321 1.00 0.00 C ATOM 43 C CYS A 4 7.009 0.662 -0.047 1.00 0.00 C ATOM 44 O CYS A 4 7.761 1.579 -0.390 1.00 0.00 O ATOM 45 CB CYS A 4 4.723 0.926 -0.966 1.00 0.00 C ATOM 46 SG CYS A 4 2.981 1.345 -0.774 1.00 0.00 S ATOM 0 H CYS A 4 5.369 2.993 0.504 1.00 0.00 H new ATOM 0 HA CYS A 4 5.177 0.112 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.175 1.639 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.791 -0.057 -1.432 1.00 0.00 H new ATOM 51 N VAL A 5 7.378 -0.613 -0.102 1.00 0.00 N ATOM 52 CA VAL A 5 8.719 -1.099 -0.386 1.00 0.00 C ATOM 53 C VAL A 5 8.932 -1.001 -1.886 1.00 0.00 C ATOM 54 O VAL A 5 8.795 -1.979 -2.616 1.00 0.00 O ATOM 55 CB VAL A 5 8.908 -2.528 0.149 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.349 -3.003 -0.051 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.611 -2.572 1.652 1.00 0.00 C ATOM 0 H VAL A 5 6.715 -1.372 0.059 1.00 0.00 H new ATOM 0 HA VAL A 5 9.470 -0.494 0.121 1.00 0.00 H new ATOM 0 HB VAL A 5 8.224 -3.174 -0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.455 -4.016 0.336 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.591 -2.993 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.029 -2.338 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.748 -3.589 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.291 -1.901 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.582 -2.257 1.829 1.00 0.00 H new ATOM 67 N ARG A 6 9.156 0.234 -2.344 1.00 0.00 N ATOM 68 CA ARG A 6 9.454 0.601 -3.731 1.00 0.00 C ATOM 69 C ARG A 6 8.415 0.015 -4.691 1.00 0.00 C ATOM 70 O ARG A 6 8.717 -0.424 -5.793 1.00 0.00 O ATOM 71 CB ARG A 6 10.906 0.216 -4.067 1.00 0.00 C ATOM 72 CG ARG A 6 11.973 1.095 -3.387 1.00 0.00 C ATOM 73 CD ARG A 6 12.029 1.042 -1.849 1.00 0.00 C ATOM 74 NE ARG A 6 11.150 2.045 -1.219 1.00 0.00 N ATOM 75 CZ ARG A 6 10.768 2.084 0.050 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.222 1.271 0.969 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.839 2.916 0.428 1.00 0.00 N ATOM 0 H ARG A 6 9.133 1.045 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 6 9.379 1.681 -3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.070 -0.822 -3.777 1.00 0.00 H new ATOM 0 HB3 ARG A 6 11.043 0.271 -5.147 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.950 0.806 -3.774 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.804 2.129 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.740 0.047 -1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.055 1.204 -1.520 1.00 0.00 H new ATOM 0 HE ARG A 6 10.799 2.787 -1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.909 0.558 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.889 1.351 1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.404 3.539 -0.253 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.547 2.944 1.405 1.00 0.00 H new ATOM 91 N GLY A 7 7.171 0.027 -4.214 1.00 0.00 N ATOM 92 CA GLY A 7 5.987 -0.468 -4.915 1.00 0.00 C ATOM 93 C GLY A 7 5.381 -1.744 -4.318 1.00 0.00 C ATOM 94 O GLY A 7 4.246 -2.074 -4.652 1.00 0.00 O ATOM 0 H GLY A 7 6.951 0.398 -3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.227 0.314 -4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.250 -0.658 -5.956 1.00 0.00 H new ATOM 98 N ARG A 8 6.079 -2.452 -3.417 1.00 0.00 N ATOM 99 CA ARG A 8 5.557 -3.667 -2.781 1.00 0.00 C ATOM 100 C ARG A 8 5.298 -3.413 -1.302 1.00 0.00 C ATOM 101 O ARG A 8 5.390 -2.293 -0.814 1.00 0.00 O ATOM 102 CB ARG A 8 6.544 -4.829 -3.002 1.00 0.00 C ATOM 103 CG ARG A 8 5.819 -6.157 -3.295 1.00 0.00 C ATOM 104 CD ARG A 8 6.631 -7.361 -2.803 1.00 0.00 C ATOM 105 NE ARG A 8 5.946 -8.637 -3.091 1.00 0.00 N ATOM 106 CZ ARG A 8 5.469 -9.510 -2.209 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.373 -9.263 -0.929 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.055 -10.697 -2.578 1.00 0.00 N ATOM 0 H ARG A 8 7.018 -2.198 -3.111 1.00 0.00 H new ATOM 0 HA ARG A 8 4.606 -3.944 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.207 -4.588 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.170 -4.946 -2.117 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.842 -6.154 -2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.644 -6.248 -4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.611 -7.358 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.799 -7.272 -1.730 1.00 0.00 H new ATOM 0 HE ARG A 8 5.825 -8.875 -4.075 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.673 -8.361 -0.560 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.998 -9.973 -0.299 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.095 -10.968 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.693 -11.350 -1.883 1.00 0.00 H new ATOM 122 N CYS A 9 4.995 -4.471 -0.573 1.00 0.00 N ATOM 123 CA CYS A 9 5.095 -4.544 0.872 1.00 0.00 C ATOM 124 C CYS A 9 5.139 -6.036 1.231 1.00 0.00 C ATOM 125 O CYS A 9 5.154 -6.851 0.300 1.00 0.00 O ATOM 126 CB CYS A 9 3.937 -3.749 1.473 1.00 0.00 C ATOM 127 SG CYS A 9 4.524 -2.418 2.553 1.00 0.00 S ATOM 0 H CYS A 9 4.658 -5.339 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 9 5.995 -4.092 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.332 -3.326 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.291 -4.419 2.040 1.00 0.00 H new ATOM 132 N PRO A 10 5.211 -6.452 2.507 1.00 0.00 N ATOM 133 CA PRO A 10 5.262 -7.874 2.816 1.00 0.00 C ATOM 134 C PRO A 10 3.981 -8.579 2.370 1.00 0.00 C ATOM 135 O PRO A 10 2.902 -7.983 2.328 1.00 0.00 O ATOM 136 CB PRO A 10 5.495 -7.977 4.322 1.00 0.00 C ATOM 137 CG PRO A 10 4.992 -6.638 4.859 1.00 0.00 C ATOM 138 CD PRO A 10 5.266 -5.656 3.719 1.00 0.00 C ATOM 0 HA PRO A 10 6.067 -8.374 2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.947 -8.814 4.756 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.549 -8.131 4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.931 -6.679 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.518 -6.350 5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.523 -4.858 3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.241 -5.182 3.834 1.00 0.00 H new ATOM 146 N SER A 11 4.117 -9.862 2.021 1.00 0.00 N ATOM 147 CA SER A 11 3.070 -10.647 1.360 1.00 0.00 C ATOM 148 C SER A 11 1.878 -10.903 2.278 1.00 0.00 C ATOM 149 O SER A 11 1.720 -11.980 2.842 1.00 0.00 O ATOM 150 CB SER A 11 3.626 -11.972 0.856 1.00 0.00 C ATOM 151 OG SER A 11 4.696 -11.751 -0.053 1.00 0.00 O ATOM 0 H SER A 11 4.971 -10.393 2.193 1.00 0.00 H new ATOM 0 HA SER A 11 2.720 -10.057 0.513 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.974 -12.570 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.836 -12.541 0.365 1.00 0.00 H new ATOM 0 HG SER A 11 5.528 -11.618 0.447 1.00 0.00 H new ATOM 157 N GLY A 12 1.049 -9.877 2.412 1.00 0.00 N ATOM 158 CA GLY A 12 -0.096 -9.828 3.313 1.00 0.00 C ATOM 159 C GLY A 12 -0.532 -8.398 3.646 1.00 0.00 C ATOM 160 O GLY A 12 -1.710 -8.189 3.941 1.00 0.00 O ATOM 0 H GLY A 12 1.160 -9.018 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.932 -10.361 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.152 -10.351 4.237 1.00 0.00 H new ATOM 164 N MET A 13 0.367 -7.410 3.548 1.00 0.00 N ATOM 165 CA MET A 13 -0.008 -5.996 3.515 1.00 0.00 C ATOM 166 C MET A 13 -0.310 -5.577 2.072 1.00 0.00 C ATOM 167 O MET A 13 -0.068 -6.335 1.134 1.00 0.00 O ATOM 168 CB MET A 13 1.137 -5.143 4.078 1.00 0.00 C ATOM 169 CG MET A 13 1.400 -5.402 5.563 1.00 0.00 C ATOM 170 SD MET A 13 0.132 -4.740 6.670 1.00 0.00 S ATOM 171 CE MET A 13 0.830 -5.260 8.259 1.00 0.00 C ATOM 0 H MET A 13 1.372 -7.571 3.490 1.00 0.00 H new ATOM 0 HA MET A 13 -0.898 -5.844 4.125 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.046 -5.346 3.513 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.902 -4.088 3.935 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.481 -6.477 5.724 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.363 -4.967 5.831 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.175 -4.935 9.068 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.920 -6.346 8.279 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.815 -4.812 8.388 1.00 0.00 H new ATOM 181 N CYS A 14 -0.814 -4.357 1.883 1.00 0.00 N ATOM 182 CA CYS A 14 -1.139 -3.813 0.569 1.00 0.00 C ATOM 183 C CYS A 14 -0.571 -2.391 0.426 1.00 0.00 C ATOM 184 O CYS A 14 -0.162 -1.778 1.414 1.00 0.00 O ATOM 185 CB CYS A 14 -2.663 -3.819 0.386 1.00 0.00 C ATOM 186 SG CYS A 14 -3.564 -5.252 1.059 1.00 0.00 S ATOM 0 H CYS A 14 -1.010 -3.713 2.649 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.687 -4.431 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.064 -2.917 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.878 -3.753 -0.681 1.00 0.00 H new ATOM 191 N CYS A 15 -0.553 -1.856 -0.800 1.00 0.00 N ATOM 192 CA CYS A 15 0.021 -0.549 -1.118 1.00 0.00 C ATOM 193 C CYS A 15 -1.002 0.361 -1.811 1.00 0.00 C ATOM 194 O CYS A 15 -1.708 -0.075 -2.727 1.00 0.00 O ATOM 195 CB CYS A 15 1.236 -0.777 -2.029 1.00 0.00 C ATOM 196 SG CYS A 15 2.112 0.736 -2.505 1.00 0.00 S ATOM 0 H CYS A 15 -0.945 -2.331 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 15 0.319 -0.049 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.935 -1.442 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.906 -1.290 -2.932 1.00 0.00 H new ATOM 201 N SER A 16 -1.058 1.637 -1.424 1.00 0.00 N ATOM 202 CA SER A 16 -1.810 2.656 -2.145 1.00 0.00 C ATOM 203 C SER A 16 -0.924 3.316 -3.198 1.00 0.00 C ATOM 204 O SER A 16 0.285 3.470 -3.026 1.00 0.00 O ATOM 205 CB SER A 16 -2.376 3.710 -1.187 1.00 0.00 C ATOM 206 OG SER A 16 -1.370 4.589 -0.720 1.00 0.00 O ATOM 0 H SER A 16 -0.579 1.991 -0.596 1.00 0.00 H new ATOM 0 HA SER A 16 -2.650 2.170 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.152 4.283 -1.694 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.848 3.214 -0.339 1.00 0.00 H new ATOM 0 HG SER A 16 -1.767 5.248 -0.113 1.00 0.00 H new ATOM 212 N GLN A 17 -1.538 3.805 -4.275 1.00 0.00 N ATOM 213 CA GLN A 17 -0.843 4.543 -5.328 1.00 0.00 C ATOM 214 C GLN A 17 -0.231 5.876 -4.862 1.00 0.00 C ATOM 215 O GLN A 17 0.426 6.557 -5.640 1.00 0.00 O ATOM 216 CB GLN A 17 -1.745 4.695 -6.555 1.00 0.00 C ATOM 217 CG GLN A 17 -3.113 5.258 -6.179 1.00 0.00 C ATOM 218 CD GLN A 17 -4.167 4.158 -6.080 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.075 3.251 -5.256 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.184 4.189 -6.922 1.00 0.00 N ATOM 0 H GLN A 17 -2.539 3.699 -4.442 1.00 0.00 H new ATOM 0 HA GLN A 17 0.022 3.946 -5.615 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.266 5.353 -7.280 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.870 3.726 -7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.042 5.781 -5.225 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.422 5.992 -6.923 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.258 4.943 -7.605 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.896 3.459 -6.889 1.00 0.00 H new ATOM 276 N CYS A 21 1.654 2.054 2.576 1.00 0.00 N ATOM 277 CA CYS A 21 1.231 0.651 2.686 1.00 0.00 C ATOM 278 C CYS A 21 0.735 0.249 4.077 1.00 0.00 C ATOM 279 O CYS A 21 1.199 0.750 5.103 1.00 0.00 O ATOM 280 CB CYS A 21 2.370 -0.271 2.215 1.00 0.00 C ATOM 281 SG CYS A 21 2.840 -1.621 3.343 1.00 0.00 S ATOM 0 HA CYS A 21 0.364 0.536 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.081 -0.709 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.252 0.343 2.031 1.00 0.00 H new ATOM 286 N GLY A 22 -0.154 -0.747 4.079 1.00 0.00 N ATOM 287 CA GLY A 22 -0.787 -1.345 5.247 1.00 0.00 C ATOM 288 C GLY A 22 -1.849 -2.334 4.770 1.00 0.00 C ATOM 289 O GLY A 22 -2.008 -2.525 3.566 1.00 0.00 O ATOM 0 H GLY A 22 -0.467 -1.181 3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.044 -1.854 5.861 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.240 -0.573 5.869 1.00 0.00 H new ATOM 293 N LYS A 23 -2.590 -2.973 5.679 1.00 0.00 N ATOM 294 CA LYS A 23 -3.674 -3.891 5.286 1.00 0.00 C ATOM 295 C LYS A 23 -5.061 -3.247 5.273 1.00 0.00 C ATOM 296 O LYS A 23 -6.046 -3.874 4.901 1.00 0.00 O ATOM 297 CB LYS A 23 -3.618 -5.162 6.151 1.00 0.00 C ATOM 298 CG LYS A 23 -4.368 -6.329 5.496 1.00 0.00 C ATOM 299 CD LYS A 23 -4.052 -7.649 6.208 1.00 0.00 C ATOM 300 CE LYS A 23 -4.741 -8.835 5.524 1.00 0.00 C ATOM 301 NZ LYS A 23 -4.315 -8.969 4.111 1.00 0.00 N ATOM 0 H LYS A 23 -2.464 -2.876 6.687 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.503 -4.167 4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.578 -5.444 6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.051 -4.955 7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.441 -6.141 5.529 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.089 -6.402 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.974 -7.809 6.218 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.375 -7.589 7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.509 -9.753 6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.822 -8.704 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.273 -9.976 3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.998 -8.484 3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.375 -8.541 3.990 1.00 0.00 H new ATOM 315 N GLY A 24 -5.138 -1.977 5.654 1.00 0.00 N ATOM 316 CA GLY A 24 -6.409 -1.269 5.779 1.00 0.00 C ATOM 317 C GLY A 24 -7.052 -0.957 4.421 1.00 0.00 C ATOM 318 O GLY A 24 -6.353 -0.862 3.404 1.00 0.00 O ATOM 0 H GLY A 24 -4.323 -1.409 5.885 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.098 -1.870 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.249 -0.338 6.323 1.00 0.00 H new ATOM 322 N PRO A 25 -8.374 -0.717 4.395 1.00 0.00 N ATOM 323 CA PRO A 25 -9.139 -0.472 3.178 1.00 0.00 C ATOM 324 C PRO A 25 -8.466 0.507 2.218 1.00 0.00 C ATOM 325 O PRO A 25 -8.280 0.193 1.045 1.00 0.00 O ATOM 326 CB PRO A 25 -10.505 0.030 3.652 1.00 0.00 C ATOM 327 CG PRO A 25 -10.683 -0.711 4.975 1.00 0.00 C ATOM 328 CD PRO A 25 -9.265 -0.744 5.546 1.00 0.00 C ATOM 0 HA PRO A 25 -9.222 -1.386 2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.516 1.112 3.787 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.296 -0.211 2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.373 -0.191 5.639 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.081 -1.715 4.825 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.086 0.110 6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.105 -1.641 6.144 1.00 0.00 H new ATOM 336 N LYS A 26 -8.029 1.672 2.706 1.00 0.00 N ATOM 337 CA LYS A 26 -7.414 2.677 1.845 1.00 0.00 C ATOM 338 C LYS A 26 -6.021 2.296 1.338 1.00 0.00 C ATOM 339 O LYS A 26 -5.574 2.857 0.341 1.00 0.00 O ATOM 340 CB LYS A 26 -7.406 4.029 2.556 1.00 0.00 C ATOM 341 CG LYS A 26 -8.828 4.477 2.925 1.00 0.00 C ATOM 342 CD LYS A 26 -8.928 6.002 3.082 1.00 0.00 C ATOM 343 CE LYS A 26 -9.452 6.693 1.816 1.00 0.00 C ATOM 344 NZ LYS A 26 -8.584 6.473 0.638 1.00 0.00 N ATOM 0 H LYS A 26 -8.091 1.938 3.689 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.027 2.742 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.798 3.964 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.943 4.777 1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.524 4.145 2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.130 3.996 3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.588 6.235 3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.945 6.403 3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.454 6.325 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.539 7.763 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.987 6.962 -0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.633 6.848 0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.521 5.454 0.439 1.00 0.00 H new ATOM 358 N TYR A 27 -5.359 1.318 1.955 1.00 0.00 N ATOM 359 CA TYR A 27 -4.103 0.778 1.438 1.00 0.00 C ATOM 360 C TYR A 27 -4.364 -0.341 0.442 1.00 0.00 C ATOM 361 O TYR A 27 -3.634 -0.503 -0.534 1.00 0.00 O ATOM 362 CB TYR A 27 -3.290 0.199 2.590 1.00 0.00 C ATOM 363 CG TYR A 27 -2.842 1.223 3.607 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.849 2.156 3.261 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.437 1.273 4.880 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.385 3.077 4.218 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.003 2.225 5.820 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.978 3.124 5.488 1.00 0.00 C ATOM 369 OH TYR A 27 -1.648 4.112 6.359 1.00 0.00 O ATOM 0 H TYR A 27 -5.675 0.881 2.821 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.564 1.587 0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.886 -0.561 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.411 -0.302 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.442 2.166 2.261 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.226 0.581 5.136 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.573 3.747 3.975 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.459 2.264 6.798 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.152 3.996 7.192 1.00 0.00 H new ATOM 379 N CYS A 28 -5.395 -1.142 0.713 1.00 0.00 N ATOM 380 CA CYS A 28 -5.653 -2.348 -0.043 1.00 0.00 C ATOM 381 C CYS A 28 -6.721 -2.156 -1.129 1.00 0.00 C ATOM 382 O CYS A 28 -6.430 -2.342 -2.311 1.00 0.00 O ATOM 383 CB CYS A 28 -5.976 -3.446 0.966 1.00 0.00 C ATOM 384 SG CYS A 28 -5.479 -5.072 0.360 1.00 0.00 S ATOM 0 H CYS A 28 -6.066 -0.966 1.461 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.773 -2.637 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.468 -3.237 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.046 -3.446 1.175 1.00 0.00 H new