USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 5 CYS SG : rot 120:sc= -1.95 USER MOD Set 1.2: A 8 CYS SG : rot -120:sc= -1.23 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.99! C(o=-23!,f=-24!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.61! C(o=-28!,f=-23!) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0.32 (180deg=0.317) USER MOD Single : A 13 MET CE :methyl -158:sc= -0.122 (180deg=-0.605) USER MOD Single : A 15 SER OG : rot -70:sc= 1.38 USER MOD Single : A 17 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 81:sc= 0.0165 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.414 11.034 -2.241 1.00 0.00 N ATOM 45 CA PHE A 3 -9.091 10.519 -2.579 1.00 0.00 C ATOM 46 C PHE A 3 -9.002 9.026 -2.272 1.00 0.00 C ATOM 47 O PHE A 3 -9.141 8.611 -1.120 1.00 0.00 O ATOM 48 CB PHE A 3 -8.005 11.285 -1.814 1.00 0.00 C ATOM 49 CG PHE A 3 -6.673 11.312 -2.517 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.480 12.102 -3.639 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.614 10.549 -2.054 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.257 12.127 -4.283 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.390 10.568 -2.692 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.211 11.359 -3.810 1.00 0.00 C ATOM 0 HA PHE A 3 -8.930 10.663 -3.647 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.341 12.309 -1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.878 10.832 -0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.294 12.705 -4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.748 9.929 -1.180 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.119 12.747 -5.156 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.575 9.966 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.256 11.377 -4.313 1.00 0.00 H new ATOM 64 N ALA A 4 -8.776 8.226 -3.315 1.00 0.00 N ATOM 65 CA ALA A 4 -8.675 6.783 -3.171 1.00 0.00 C ATOM 66 C ALA A 4 -7.276 6.289 -3.532 1.00 0.00 C ATOM 67 O ALA A 4 -6.643 6.806 -4.457 1.00 0.00 O ATOM 68 CB ALA A 4 -9.723 6.088 -4.027 1.00 0.00 C ATOM 0 H ALA A 4 -8.660 8.561 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.859 6.536 -2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.633 5.008 -3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.718 6.406 -3.714 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.570 6.351 -5.074 1.00 0.00 H new ATOM 74 N CYS A 5 -6.800 5.286 -2.793 1.00 0.00 N ATOM 75 CA CYS A 5 -5.477 4.714 -3.025 1.00 0.00 C ATOM 76 C CYS A 5 -5.381 4.085 -4.413 1.00 0.00 C ATOM 77 O CYS A 5 -6.389 3.676 -4.991 1.00 0.00 O ATOM 78 CB CYS A 5 -5.164 3.653 -1.966 1.00 0.00 C ATOM 79 SG CYS A 5 -5.551 4.147 -0.271 1.00 0.00 S ATOM 0 H CYS A 5 -7.315 4.853 -2.026 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.751 5.524 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.721 2.746 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.105 3.401 -2.025 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.425 3.326 0.231 1.00 0.00 H new ATOM 85 N PRO A 6 -4.157 3.982 -4.962 1.00 0.00 N ATOM 86 CA PRO A 6 -3.930 3.377 -6.281 1.00 0.00 C ATOM 87 C PRO A 6 -4.363 1.909 -6.321 1.00 0.00 C ATOM 88 O PRO A 6 -4.643 1.366 -7.391 1.00 0.00 O ATOM 89 CB PRO A 6 -2.412 3.490 -6.481 1.00 0.00 C ATOM 90 CG PRO A 6 -1.967 4.530 -5.510 1.00 0.00 C ATOM 91 CD PRO A 6 -2.900 4.427 -4.340 1.00 0.00 C ATOM 0 HA PRO A 6 -4.509 3.874 -7.060 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.918 2.537 -6.292 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.170 3.777 -7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.935 4.361 -5.203 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.008 5.524 -5.956 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.541 3.713 -3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.017 5.384 -3.831 1.00 0.00 H new ATOM 99 N GLU A 7 -4.411 1.272 -5.146 1.00 0.00 N ATOM 100 CA GLU A 7 -4.802 -0.130 -5.042 1.00 0.00 C ATOM 101 C GLU A 7 -6.286 -0.280 -4.693 1.00 0.00 C ATOM 102 O GLU A 7 -7.022 -0.962 -5.409 1.00 0.00 O ATOM 103 CB GLU A 7 -3.943 -0.841 -3.993 1.00 0.00 C ATOM 104 CG GLU A 7 -3.981 -2.359 -4.094 1.00 0.00 C ATOM 105 CD GLU A 7 -4.068 -3.032 -2.738 1.00 0.00 C ATOM 106 OE1 GLU A 7 -3.010 -3.238 -2.105 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.195 -3.353 -2.305 1.00 0.00 O ATOM 0 H GLU A 7 -4.182 1.710 -4.254 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.640 -0.591 -6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.911 -0.505 -4.094 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.279 -0.544 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.837 -2.658 -4.699 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.087 -2.707 -4.612 1.00 0.00 H new ATOM 114 N CYS A 8 -6.726 0.342 -3.590 1.00 0.00 N ATOM 115 CA CYS A 8 -8.129 0.240 -3.177 1.00 0.00 C ATOM 116 C CYS A 8 -8.935 1.484 -3.509 1.00 0.00 C ATOM 117 O CYS A 8 -8.399 2.571 -3.722 1.00 0.00 O ATOM 118 CB CYS A 8 -8.266 -0.066 -1.683 1.00 0.00 C ATOM 119 SG CYS A 8 -7.688 1.242 -0.571 1.00 0.00 S ATOM 0 H CYS A 8 -6.141 0.911 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.536 -0.592 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.314 -0.269 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.712 -0.979 -1.463 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.736 0.780 0.184 1.00 0.00 H new ATOM 125 N PRO A 9 -10.259 1.302 -3.545 1.00 0.00 N ATOM 126 CA PRO A 9 -11.222 2.359 -3.844 1.00 0.00 C ATOM 127 C PRO A 9 -11.651 3.162 -2.607 1.00 0.00 C ATOM 128 O PRO A 9 -12.508 4.043 -2.704 1.00 0.00 O ATOM 129 CB PRO A 9 -12.402 1.562 -4.393 1.00 0.00 C ATOM 130 CG PRO A 9 -12.368 0.270 -3.640 1.00 0.00 C ATOM 131 CD PRO A 9 -10.921 0.012 -3.291 1.00 0.00 C ATOM 0 HA PRO A 9 -10.813 3.110 -4.520 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.343 2.088 -4.235 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.305 1.398 -5.466 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.979 0.330 -2.739 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.771 -0.542 -4.245 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.810 -0.296 -2.251 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.497 -0.782 -3.906 1.00 0.00 H new ATOM 139 N LYS A 10 -11.066 2.845 -1.447 1.00 0.00 N ATOM 140 CA LYS A 10 -11.400 3.526 -0.197 1.00 0.00 C ATOM 141 C LYS A 10 -11.106 5.023 -0.269 1.00 0.00 C ATOM 142 O LYS A 10 -9.972 5.433 -0.519 1.00 0.00 O ATOM 143 CB LYS A 10 -10.627 2.905 0.971 1.00 0.00 C ATOM 144 CG LYS A 10 -11.509 2.490 2.139 1.00 0.00 C ATOM 145 CD LYS A 10 -11.523 3.548 3.232 1.00 0.00 C ATOM 146 CE LYS A 10 -12.937 3.846 3.707 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.667 4.737 2.761 1.00 0.00 N ATOM 0 H LYS A 10 -10.357 2.118 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.471 3.400 -0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.082 2.032 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.885 3.620 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.525 2.318 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.150 1.546 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.920 3.209 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.064 4.463 2.859 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.486 2.911 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.898 4.315 4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.637 4.888 3.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.176 5.652 2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.698 4.294 1.821 1.00 0.00 H new ATOM 161 N ARG A 11 -12.138 5.831 -0.026 1.00 0.00 N ATOM 162 CA ARG A 11 -12.004 7.286 -0.038 1.00 0.00 C ATOM 163 C ARG A 11 -11.760 7.797 1.380 1.00 0.00 C ATOM 164 O ARG A 11 -12.596 7.618 2.269 1.00 0.00 O ATOM 165 CB ARG A 11 -13.251 7.950 -0.638 1.00 0.00 C ATOM 166 CG ARG A 11 -14.566 7.456 -0.048 1.00 0.00 C ATOM 167 CD ARG A 11 -15.533 8.604 0.204 1.00 0.00 C ATOM 168 NE ARG A 11 -16.080 9.151 -1.039 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.058 10.059 -1.089 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.608 10.526 0.030 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.488 10.505 -2.266 1.00 0.00 N ATOM 0 H ARG A 11 -13.080 5.500 0.182 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.151 7.548 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.182 9.028 -0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.260 7.775 -1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.023 6.737 -0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.372 6.931 0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.350 8.256 0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.020 9.395 0.752 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.690 8.818 -1.921 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.283 10.190 0.937 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.354 11.219 -0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.071 10.153 -3.128 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.235 11.198 -2.307 1.00 0.00 H new ATOM 185 N PHE A 12 -10.603 8.419 1.588 1.00 0.00 N ATOM 186 CA PHE A 12 -10.239 8.941 2.904 1.00 0.00 C ATOM 187 C PHE A 12 -10.699 10.397 3.057 1.00 0.00 C ATOM 188 O PHE A 12 -11.878 10.653 3.303 1.00 0.00 O ATOM 189 CB PHE A 12 -8.721 8.823 3.133 1.00 0.00 C ATOM 190 CG PHE A 12 -8.175 7.416 3.067 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.377 6.621 1.948 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.441 6.899 4.123 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.862 5.341 1.887 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.923 5.618 4.065 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.134 4.838 2.945 1.00 0.00 C ATOM 0 H PHE A 12 -9.901 8.574 0.864 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.747 8.343 3.661 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.208 9.432 2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.482 9.245 4.109 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.944 7.008 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.272 7.504 5.002 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.029 4.733 1.010 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.354 5.228 4.895 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.730 3.837 2.898 1.00 0.00 H new ATOM 205 N MET A 13 -9.769 11.346 2.911 1.00 0.00 N ATOM 206 CA MET A 13 -10.081 12.769 3.030 1.00 0.00 C ATOM 207 C MET A 13 -8.995 13.611 2.361 1.00 0.00 C ATOM 208 O MET A 13 -9.288 14.491 1.551 1.00 0.00 O ATOM 209 CB MET A 13 -10.216 13.167 4.504 1.00 0.00 C ATOM 210 CG MET A 13 -11.640 13.492 4.924 1.00 0.00 C ATOM 211 SD MET A 13 -11.823 13.628 6.713 1.00 0.00 S ATOM 212 CE MET A 13 -11.544 11.930 7.215 1.00 0.00 C ATOM 0 H MET A 13 -8.789 11.150 2.709 1.00 0.00 H new ATOM 0 HA MET A 13 -11.030 12.954 2.527 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.840 12.354 5.126 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.584 14.034 4.696 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.947 14.429 4.459 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.310 12.717 4.552 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.991 11.762 8.195 1.00 0.00 H new ATOM 0 HE2 MET A 13 -11.998 11.256 6.488 1.00 0.00 H new ATOM 0 HE3 MET A 13 -10.472 11.738 7.268 1.00 0.00 H new ATOM 222 N ARG A 14 -7.740 13.321 2.710 1.00 0.00 N ATOM 223 CA ARG A 14 -6.591 14.032 2.155 1.00 0.00 C ATOM 224 C ARG A 14 -5.602 13.050 1.537 1.00 0.00 C ATOM 225 O ARG A 14 -5.585 11.873 1.896 1.00 0.00 O ATOM 226 CB ARG A 14 -5.892 14.849 3.246 1.00 0.00 C ATOM 227 CG ARG A 14 -6.769 15.924 3.869 1.00 0.00 C ATOM 228 CD ARG A 14 -6.485 16.083 5.354 1.00 0.00 C ATOM 229 NE ARG A 14 -5.692 17.279 5.640 1.00 0.00 N ATOM 230 CZ ARG A 14 -6.208 18.502 5.793 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.519 18.704 5.684 1.00 0.00 N ATOM 232 NH2 ARG A 14 -5.407 19.530 6.057 1.00 0.00 N ATOM 0 H ARG A 14 -7.495 12.592 3.380 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.951 14.707 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.551 14.173 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.005 15.319 2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.599 16.873 3.361 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.819 15.668 3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.428 16.135 5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.955 15.202 5.717 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.681 17.172 5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.141 17.921 5.482 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.902 19.642 5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.401 19.384 6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.798 20.465 6.174 1.00 0.00 H new ATOM 246 N SER A 15 -4.776 13.538 0.614 1.00 0.00 N ATOM 247 CA SER A 15 -3.778 12.695 -0.047 1.00 0.00 C ATOM 248 C SER A 15 -2.862 12.018 0.975 1.00 0.00 C ATOM 249 O SER A 15 -2.507 10.849 0.818 1.00 0.00 O ATOM 250 CB SER A 15 -2.945 13.521 -1.027 1.00 0.00 C ATOM 251 OG SER A 15 -3.740 13.996 -2.099 1.00 0.00 O ATOM 0 H SER A 15 -4.777 14.510 0.306 1.00 0.00 H new ATOM 0 HA SER A 15 -4.310 11.919 -0.598 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.493 14.364 -0.504 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.129 12.913 -1.417 1.00 0.00 H new ATOM 0 HG SER A 15 -3.990 13.246 -2.678 1.00 0.00 H new ATOM 257 N ASP A 16 -2.489 12.758 2.024 1.00 0.00 N ATOM 258 CA ASP A 16 -1.620 12.224 3.075 1.00 0.00 C ATOM 259 C ASP A 16 -2.315 11.107 3.857 1.00 0.00 C ATOM 260 O ASP A 16 -1.667 10.148 4.280 1.00 0.00 O ATOM 261 CB ASP A 16 -1.165 13.336 4.031 1.00 0.00 C ATOM 262 CG ASP A 16 -2.302 14.236 4.488 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.702 15.130 3.712 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.788 14.047 5.621 1.00 0.00 O ATOM 0 H ASP A 16 -2.775 13.727 2.167 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.740 11.804 2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.694 12.885 4.904 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.406 13.943 3.537 1.00 0.00 H new ATOM 269 N HIS A 17 -3.639 11.226 4.032 1.00 0.00 N ATOM 270 CA HIS A 17 -4.415 10.207 4.746 1.00 0.00 C ATOM 271 C HIS A 17 -4.197 8.829 4.117 1.00 0.00 C ATOM 272 O HIS A 17 -4.170 7.814 4.815 1.00 0.00 O ATOM 273 CB HIS A 17 -5.910 10.549 4.725 1.00 0.00 C ATOM 274 CG HIS A 17 -6.311 11.604 5.711 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.610 11.776 6.139 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.579 12.546 6.352 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.660 12.777 6.999 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.441 13.260 7.146 1.00 0.00 N ATOM 0 H HIS A 17 -4.190 12.013 3.691 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.071 10.187 5.780 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.181 10.881 3.723 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.482 9.643 4.926 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.515 12.706 6.256 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.547 13.139 7.497 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.181 14.038 7.752 1.00 0.00 H new ATOM 287 N LEU A 18 -4.030 8.813 2.792 1.00 0.00 N ATOM 288 CA LEU A 18 -3.797 7.578 2.053 1.00 0.00 C ATOM 289 C LEU A 18 -2.312 7.292 1.964 1.00 0.00 C ATOM 290 O LEU A 18 -1.883 6.176 2.197 1.00 0.00 O ATOM 291 CB LEU A 18 -4.345 7.679 0.639 1.00 0.00 C ATOM 292 CG LEU A 18 -5.842 7.923 0.514 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.206 9.326 0.975 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.267 7.706 -0.921 1.00 0.00 C ATOM 0 H LEU A 18 -4.053 9.650 2.209 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.306 6.776 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.822 8.486 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.103 6.757 0.111 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.370 7.218 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.281 9.474 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.917 9.452 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.680 10.058 0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.339 7.880 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.730 8.399 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.039 6.682 -1.217 1.00 0.00 H new ATOM 306 N SER A 19 -1.540 8.317 1.599 1.00 0.00 N ATOM 307 CA SER A 19 -0.087 8.193 1.457 1.00 0.00 C ATOM 308 C SER A 19 0.524 7.340 2.576 1.00 0.00 C ATOM 309 O SER A 19 1.440 6.553 2.334 1.00 0.00 O ATOM 310 CB SER A 19 0.566 9.580 1.435 1.00 0.00 C ATOM 311 OG SER A 19 1.974 9.483 1.299 1.00 0.00 O ATOM 0 H SER A 19 -1.900 9.249 1.395 1.00 0.00 H new ATOM 0 HA SER A 19 0.108 7.688 0.511 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.158 10.164 0.610 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.323 10.114 2.354 1.00 0.00 H new ATOM 0 HG SER A 19 2.364 10.382 1.286 1.00 0.00 H new ATOM 317 N LYS A 20 0.001 7.490 3.794 1.00 0.00 N ATOM 318 CA LYS A 20 0.484 6.718 4.936 1.00 0.00 C ATOM 319 C LYS A 20 -0.172 5.335 4.973 1.00 0.00 C ATOM 320 O LYS A 20 0.448 4.359 5.396 1.00 0.00 O ATOM 321 CB LYS A 20 0.204 7.466 6.242 1.00 0.00 C ATOM 322 CG LYS A 20 1.057 8.712 6.425 1.00 0.00 C ATOM 323 CD LYS A 20 0.555 9.569 7.577 1.00 0.00 C ATOM 324 CE LYS A 20 1.646 10.489 8.105 1.00 0.00 C ATOM 325 NZ LYS A 20 2.517 9.807 9.101 1.00 0.00 N ATOM 0 H LYS A 20 -0.756 8.138 4.013 1.00 0.00 H new ATOM 0 HA LYS A 20 1.561 6.588 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.848 7.749 6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.376 6.792 7.081 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.091 8.422 6.610 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.050 9.297 5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.295 10.165 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.199 8.926 8.382 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.255 10.844 7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.190 11.367 8.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.246 10.469 9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.941 9.491 9.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.973 8.984 8.658 1.00 0.00 H new ATOM 339 N HIS A 21 -1.429 5.261 4.519 1.00 0.00 N ATOM 340 CA HIS A 21 -2.174 4.003 4.493 1.00 0.00 C ATOM 341 C HIS A 21 -1.763 3.126 3.300 1.00 0.00 C ATOM 342 O HIS A 21 -1.825 1.909 3.385 1.00 0.00 O ATOM 343 CB HIS A 21 -3.686 4.289 4.470 1.00 0.00 C ATOM 344 CG HIS A 21 -4.522 3.235 3.800 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.474 2.476 4.446 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.557 2.849 2.502 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.048 1.674 3.534 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.529 1.864 2.336 1.00 0.00 N ATOM 0 H HIS A 21 -1.950 6.063 4.164 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.933 3.446 5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.033 4.409 5.496 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.853 5.240 3.964 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.702 2.516 5.439 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.929 3.244 1.717 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.833 0.965 3.753 1.00 0.00 H new ATOM 356 N ILE A 22 -1.354 3.738 2.188 1.00 0.00 N ATOM 357 CA ILE A 22 -0.951 2.969 1.004 1.00 0.00 C ATOM 358 C ILE A 22 0.303 2.148 1.263 1.00 0.00 C ATOM 359 O ILE A 22 0.361 0.978 0.904 1.00 0.00 O ATOM 360 CB ILE A 22 -0.734 3.839 -0.258 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.169 5.211 0.094 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.033 3.985 -1.036 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.153 5.514 -0.579 1.00 0.00 C ATOM 0 H ILE A 22 -1.292 4.750 2.080 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.792 2.304 0.807 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.002 3.330 -0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.893 5.976 -0.186 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.040 5.275 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.861 4.600 -1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.386 3.000 -1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.784 4.460 -0.404 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.494 6.506 -0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.893 4.772 -0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.026 5.483 -1.661 1.00 0.00 H new ATOM 375 N THR A 23 1.304 2.755 1.877 1.00 0.00 N ATOM 376 CA THR A 23 2.555 2.052 2.169 1.00 0.00 C ATOM 377 C THR A 23 2.326 0.775 2.994 1.00 0.00 C ATOM 378 O THR A 23 3.155 -0.134 2.972 1.00 0.00 O ATOM 379 CB THR A 23 3.539 2.985 2.885 1.00 0.00 C ATOM 380 OG1 THR A 23 3.712 4.189 2.156 1.00 0.00 O ATOM 381 CG2 THR A 23 4.910 2.372 3.092 1.00 0.00 C ATOM 0 H THR A 23 1.282 3.727 2.184 1.00 0.00 H new ATOM 0 HA THR A 23 2.984 1.746 1.215 1.00 0.00 H new ATOM 0 HB THR A 23 3.094 3.174 3.862 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.965 4.795 2.343 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.555 3.087 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.818 1.469 3.696 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.345 2.119 2.125 1.00 0.00 H new ATOM 389 N LEU A 24 1.201 0.702 3.704 1.00 0.00 N ATOM 390 CA LEU A 24 0.870 -0.477 4.510 1.00 0.00 C ATOM 391 C LEU A 24 -0.222 -1.304 3.831 1.00 0.00 C ATOM 392 O LEU A 24 -0.159 -2.532 3.814 1.00 0.00 O ATOM 393 CB LEU A 24 0.399 -0.063 5.904 1.00 0.00 C ATOM 394 CG LEU A 24 -0.752 0.934 5.891 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.093 0.234 6.055 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.563 1.999 6.959 1.00 0.00 C ATOM 0 H LEU A 24 0.502 1.444 3.739 1.00 0.00 H new ATOM 0 HA LEU A 24 1.772 -1.082 4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.091 -0.953 6.453 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.238 0.372 6.447 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.751 1.426 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.894 0.974 6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.237 -0.472 5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.110 -0.302 7.004 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.399 2.698 6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.521 1.527 7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.367 2.537 6.776 1.00 0.00 H new ATOM 408 N HIS A 25 -1.227 -0.616 3.279 1.00 0.00 N ATOM 409 CA HIS A 25 -2.338 -1.277 2.604 1.00 0.00 C ATOM 410 C HIS A 25 -1.899 -1.846 1.259 1.00 0.00 C ATOM 411 O HIS A 25 -2.408 -2.882 0.825 1.00 0.00 O ATOM 412 CB HIS A 25 -3.534 -0.314 2.456 1.00 0.00 C ATOM 413 CG HIS A 25 -4.003 -0.085 1.049 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.804 0.975 0.220 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.807 -0.962 0.358 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.479 0.753 -0.970 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.068 -0.421 -0.837 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.290 0.402 3.289 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.665 -2.116 3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.368 -0.704 3.040 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.261 0.647 2.892 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.164 -1.916 0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.516 1.406 -1.829 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.647 -0.859 -1.553 1.00 0.00 H new ATOM 425 N GLU A 26 -0.925 -1.195 0.618 1.00 0.00 N ATOM 426 CA GLU A 26 -0.404 -1.681 -0.650 1.00 0.00 C ATOM 427 C GLU A 26 0.508 -2.883 -0.403 1.00 0.00 C ATOM 428 O GLU A 26 0.785 -3.658 -1.319 1.00 0.00 O ATOM 429 CB GLU A 26 0.360 -0.574 -1.385 1.00 0.00 C ATOM 430 CG GLU A 26 0.895 -0.991 -2.747 1.00 0.00 C ATOM 431 CD GLU A 26 -0.207 -1.270 -3.751 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.631 -0.323 -4.445 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.645 -2.437 -3.843 1.00 0.00 O ATOM 0 H GLU A 26 -0.488 -0.338 0.957 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.240 -1.988 -1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.299 0.285 -1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.193 -0.247 -0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.542 -0.204 -3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.511 -1.883 -2.633 1.00 0.00 H new