USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 158:sc= -1.22 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= -0.837 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.86 K(o=-8.8,f=-11) USER MOD Set 1.4: A 32 MET CE :methyl 154:sc= -0.317 (180deg=-0.543) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -3.55! C(o=-8.8!,f=-9.1!) USER MOD Set 2.1: A 23 ASN : amide:sc= 0.106 K(o=0.11,f=-8.5!) USER MOD Set 2.2: A 24 ASN : amide:sc= 0 X(o=0.11,f=0.5) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0203 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 30 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.77) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.705 -8.149 -3.576 1.00 0.00 N ATOM 82 CA LYS A 9 -7.248 -6.820 -3.834 1.00 0.00 C ATOM 83 C LYS A 9 -6.786 -6.298 -5.191 1.00 0.00 C ATOM 84 O LYS A 9 -5.717 -6.651 -5.688 1.00 0.00 O ATOM 85 CB LYS A 9 -6.822 -5.849 -2.731 1.00 0.00 C ATOM 86 CG LYS A 9 -7.226 -6.297 -1.337 1.00 0.00 C ATOM 87 CD LYS A 9 -8.729 -6.200 -1.134 1.00 0.00 C ATOM 88 CE LYS A 9 -9.103 -6.334 0.334 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.530 -6.721 0.510 1.00 0.00 N ATOM 0 HA LYS A 9 -8.335 -6.895 -3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.739 -5.726 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.260 -4.871 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.902 -7.325 -1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.717 -5.682 -0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.088 -5.244 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.226 -6.981 -1.710 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.464 -7.081 0.805 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.918 -5.389 0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.745 -6.802 1.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.141 -5.996 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.701 -7.636 0.046 1.00 0.00 H new ATOM 103 N PRO A 10 -7.610 -5.437 -5.806 1.00 0.00 N ATOM 104 CA PRO A 10 -7.306 -4.846 -7.113 1.00 0.00 C ATOM 105 C PRO A 10 -6.155 -3.849 -7.045 1.00 0.00 C ATOM 106 O PRO A 10 -5.655 -3.391 -8.073 1.00 0.00 O ATOM 107 CB PRO A 10 -8.608 -4.135 -7.492 1.00 0.00 C ATOM 108 CG PRO A 10 -9.271 -3.841 -6.192 1.00 0.00 C ATOM 109 CD PRO A 10 -8.901 -4.972 -5.272 1.00 0.00 C ATOM 0 HA PRO A 10 -6.988 -5.597 -7.836 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.411 -3.221 -8.052 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.235 -4.766 -8.122 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.935 -2.885 -5.790 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.352 -3.774 -6.312 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.811 -4.637 -4.239 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.650 -5.763 -5.286 1.00 0.00 H new ATOM 117 N TYR A 11 -5.737 -3.517 -5.828 1.00 0.00 N ATOM 118 CA TYR A 11 -4.645 -2.572 -5.626 1.00 0.00 C ATOM 119 C TYR A 11 -3.457 -3.249 -4.950 1.00 0.00 C ATOM 120 O TYR A 11 -3.488 -3.531 -3.753 1.00 0.00 O ATOM 121 CB TYR A 11 -5.118 -1.386 -4.784 1.00 0.00 C ATOM 122 CG TYR A 11 -6.238 -0.596 -5.424 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.978 0.316 -6.440 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.554 -0.761 -5.013 1.00 0.00 C ATOM 125 CE1 TYR A 11 -6.997 1.040 -7.028 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.580 -0.043 -5.596 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.296 0.857 -6.603 1.00 0.00 C ATOM 128 OH TYR A 11 -9.315 1.576 -7.185 1.00 0.00 O ATOM 0 H TYR A 11 -6.138 -3.888 -4.967 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.326 -2.210 -6.603 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.451 -1.751 -3.813 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.274 -0.721 -4.602 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.962 0.461 -6.776 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.779 -1.463 -4.224 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.778 1.745 -7.816 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.598 -0.185 -5.266 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.168 1.328 -6.772 1.00 0.00 H new ATOM 138 N SER A 12 -2.410 -3.506 -5.727 1.00 0.00 N ATOM 139 CA SER A 12 -1.211 -4.152 -5.206 1.00 0.00 C ATOM 140 C SER A 12 0.030 -3.317 -5.504 1.00 0.00 C ATOM 141 O SER A 12 0.252 -2.896 -6.640 1.00 0.00 O ATOM 142 CB SER A 12 -1.056 -5.549 -5.809 1.00 0.00 C ATOM 143 OG SER A 12 -2.251 -6.299 -5.673 1.00 0.00 O ATOM 0 H SER A 12 -2.368 -3.277 -6.720 1.00 0.00 H new ATOM 0 HA SER A 12 -1.317 -4.240 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.793 -5.466 -6.864 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.237 -6.072 -5.316 1.00 0.00 H new ATOM 0 HG SER A 12 -2.126 -7.187 -6.068 1.00 0.00 H new ATOM 149 N CYS A 13 0.837 -3.080 -4.475 1.00 0.00 N ATOM 150 CA CYS A 13 2.056 -2.294 -4.623 1.00 0.00 C ATOM 151 C CYS A 13 3.168 -3.130 -5.250 1.00 0.00 C ATOM 152 O CYS A 13 3.480 -4.222 -4.776 1.00 0.00 O ATOM 153 CB CYS A 13 2.510 -1.757 -3.265 1.00 0.00 C ATOM 154 SG CYS A 13 3.864 -0.542 -3.361 1.00 0.00 S ATOM 0 H CYS A 13 0.668 -3.422 -3.529 1.00 0.00 H new ATOM 0 HA CYS A 13 1.840 -1.454 -5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.658 -1.297 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.830 -2.594 -2.644 1.00 0.00 H new ATOM 0 HG CYS A 13 3.876 0.181 -2.280 1.00 0.00 H new ATOM 159 N ALA A 14 3.763 -2.609 -6.318 1.00 0.00 N ATOM 160 CA ALA A 14 4.841 -3.305 -7.008 1.00 0.00 C ATOM 161 C ALA A 14 6.185 -3.035 -6.340 1.00 0.00 C ATOM 162 O ALA A 14 7.236 -3.155 -6.969 1.00 0.00 O ATOM 163 CB ALA A 14 4.885 -2.892 -8.472 1.00 0.00 C ATOM 0 H ALA A 14 3.516 -1.706 -6.724 1.00 0.00 H new ATOM 0 HA ALA A 14 4.644 -4.375 -6.950 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.695 -3.420 -8.975 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.938 -3.142 -8.949 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.054 -1.817 -8.542 1.00 0.00 H new ATOM 169 N GLU A 15 6.143 -2.668 -5.063 1.00 0.00 N ATOM 170 CA GLU A 15 7.359 -2.379 -4.312 1.00 0.00 C ATOM 171 C GLU A 15 7.452 -3.259 -3.069 1.00 0.00 C ATOM 172 O GLU A 15 8.444 -3.959 -2.862 1.00 0.00 O ATOM 173 CB GLU A 15 7.397 -0.903 -3.909 1.00 0.00 C ATOM 174 CG GLU A 15 8.519 -0.565 -2.941 1.00 0.00 C ATOM 175 CD GLU A 15 9.797 -0.159 -3.648 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.958 1.044 -3.939 1.00 0.00 O ATOM 177 OE2 GLU A 15 10.636 -1.046 -3.911 1.00 0.00 O ATOM 0 H GLU A 15 5.281 -2.564 -4.528 1.00 0.00 H new ATOM 0 HA GLU A 15 8.213 -2.595 -4.954 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.506 -0.293 -4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.443 -0.634 -3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.197 0.245 -2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.718 -1.428 -2.306 1.00 0.00 H new ATOM 184 N CYS A 16 6.412 -3.219 -2.243 1.00 0.00 N ATOM 185 CA CYS A 16 6.375 -4.010 -1.019 1.00 0.00 C ATOM 186 C CYS A 16 5.383 -5.163 -1.147 1.00 0.00 C ATOM 187 O CYS A 16 5.272 -6.004 -0.254 1.00 0.00 O ATOM 188 CB CYS A 16 5.997 -3.129 0.173 1.00 0.00 C ATOM 189 SG CYS A 16 4.364 -2.334 0.022 1.00 0.00 S ATOM 0 H CYS A 16 5.583 -2.646 -2.399 1.00 0.00 H new ATOM 0 HA CYS A 16 7.370 -4.424 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.012 -3.736 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.756 -2.356 0.295 1.00 0.00 H new ATOM 0 HG CYS A 16 4.270 -1.753 -1.137 1.00 0.00 H new ATOM 194 N LYS A 17 4.665 -5.197 -2.265 1.00 0.00 N ATOM 195 CA LYS A 17 3.683 -6.247 -2.512 1.00 0.00 C ATOM 196 C LYS A 17 2.572 -6.210 -1.468 1.00 0.00 C ATOM 197 O LYS A 17 2.209 -7.238 -0.899 1.00 0.00 O ATOM 198 CB LYS A 17 4.361 -7.619 -2.503 1.00 0.00 C ATOM 199 CG LYS A 17 4.906 -8.037 -3.858 1.00 0.00 C ATOM 200 CD LYS A 17 3.789 -8.422 -4.814 1.00 0.00 C ATOM 201 CE LYS A 17 4.302 -8.579 -6.237 1.00 0.00 C ATOM 202 NZ LYS A 17 3.443 -9.492 -7.039 1.00 0.00 N ATOM 0 H LYS A 17 4.745 -4.510 -3.014 1.00 0.00 H new ATOM 0 HA LYS A 17 3.241 -6.073 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.177 -7.607 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.645 -8.367 -2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.486 -7.219 -4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.586 -8.880 -3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.333 -9.356 -4.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.009 -7.661 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.342 -7.602 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.321 -8.965 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.826 -9.572 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.425 -10.432 -6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.476 -9.111 -7.082 1.00 0.00 H new ATOM 216 N GLU A 18 2.035 -5.018 -1.224 1.00 0.00 N ATOM 217 CA GLU A 18 0.964 -4.849 -0.249 1.00 0.00 C ATOM 218 C GLU A 18 -0.381 -4.665 -0.945 1.00 0.00 C ATOM 219 O GLU A 18 -0.486 -3.945 -1.939 1.00 0.00 O ATOM 220 CB GLU A 18 1.252 -3.649 0.655 1.00 0.00 C ATOM 221 CG GLU A 18 0.376 -3.597 1.896 1.00 0.00 C ATOM 222 CD GLU A 18 0.963 -4.377 3.056 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.614 -5.413 2.807 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.770 -3.952 4.214 1.00 0.00 O ATOM 0 H GLU A 18 2.324 -4.157 -1.688 1.00 0.00 H new ATOM 0 HA GLU A 18 0.917 -5.751 0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.298 -3.677 0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.112 -2.732 0.083 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.237 -2.558 2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.610 -3.995 1.657 1.00 0.00 H new ATOM 231 N THR A 19 -1.410 -5.321 -0.416 1.00 0.00 N ATOM 232 CA THR A 19 -2.748 -5.232 -0.986 1.00 0.00 C ATOM 233 C THR A 19 -3.563 -4.137 -0.306 1.00 0.00 C ATOM 234 O THR A 19 -3.451 -3.924 0.901 1.00 0.00 O ATOM 235 CB THR A 19 -3.502 -6.569 -0.862 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.432 -7.047 0.486 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.917 -7.609 -1.805 1.00 0.00 C ATOM 0 H THR A 19 -1.341 -5.920 0.407 1.00 0.00 H new ATOM 0 HA THR A 19 -2.626 -4.989 -2.042 1.00 0.00 H new ATOM 0 HB THR A 19 -4.544 -6.400 -1.134 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.915 -7.897 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.466 -8.545 -1.700 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.998 -7.255 -2.833 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.868 -7.774 -1.559 1.00 0.00 H new ATOM 245 N PHE A 20 -4.384 -3.445 -1.089 1.00 0.00 N ATOM 246 CA PHE A 20 -5.219 -2.371 -0.562 1.00 0.00 C ATOM 247 C PHE A 20 -6.628 -2.443 -1.143 1.00 0.00 C ATOM 248 O PHE A 20 -6.813 -2.778 -2.313 1.00 0.00 O ATOM 249 CB PHE A 20 -4.594 -1.010 -0.877 1.00 0.00 C ATOM 250 CG PHE A 20 -3.174 -0.880 -0.407 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.123 -1.276 -1.218 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.890 -0.360 0.846 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.815 -1.157 -0.787 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.583 -0.239 1.282 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.545 -0.637 0.463 1.00 0.00 C ATOM 0 H PHE A 20 -4.489 -3.608 -2.090 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.284 -2.492 0.519 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.629 -0.844 -1.954 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.195 -0.227 -0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.328 -1.682 -2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.699 -0.046 1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.004 -1.471 -1.428 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.375 0.166 2.261 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.477 -0.542 0.800 1.00 0.00 H new ATOM 265 N SER A 21 -7.619 -2.127 -0.316 1.00 0.00 N ATOM 266 CA SER A 21 -9.013 -2.159 -0.744 1.00 0.00 C ATOM 267 C SER A 21 -9.292 -1.062 -1.766 1.00 0.00 C ATOM 268 O SER A 21 -9.825 -1.324 -2.845 1.00 0.00 O ATOM 269 CB SER A 21 -9.943 -1.999 0.460 1.00 0.00 C ATOM 270 OG SER A 21 -9.604 -0.850 1.216 1.00 0.00 O ATOM 0 H SER A 21 -7.483 -1.846 0.655 1.00 0.00 H new ATOM 0 HA SER A 21 -9.201 -3.125 -1.213 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.975 -1.922 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.881 -2.885 1.092 1.00 0.00 H new ATOM 0 HG SER A 21 -10.214 -0.769 1.979 1.00 0.00 H new ATOM 276 N ASP A 22 -8.929 0.168 -1.419 1.00 0.00 N ATOM 277 CA ASP A 22 -9.139 1.306 -2.306 1.00 0.00 C ATOM 278 C ASP A 22 -7.808 1.858 -2.807 1.00 0.00 C ATOM 279 O ASP A 22 -6.742 1.438 -2.358 1.00 0.00 O ATOM 280 CB ASP A 22 -9.921 2.405 -1.583 1.00 0.00 C ATOM 281 CG ASP A 22 -11.363 2.015 -1.326 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.614 0.825 -1.042 1.00 0.00 O ATOM 283 OD2 ASP A 22 -12.240 2.900 -1.407 1.00 0.00 O ATOM 0 H ASP A 22 -8.488 0.402 -0.530 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.716 0.964 -3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.434 2.630 -0.634 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.895 3.317 -2.179 1.00 0.00 H new ATOM 288 N ASN A 23 -7.877 2.801 -3.741 1.00 0.00 N ATOM 289 CA ASN A 23 -6.678 3.409 -4.304 1.00 0.00 C ATOM 290 C ASN A 23 -6.111 4.468 -3.363 1.00 0.00 C ATOM 291 O ASN A 23 -4.904 4.524 -3.131 1.00 0.00 O ATOM 292 CB ASN A 23 -6.989 4.034 -5.665 1.00 0.00 C ATOM 293 CG ASN A 23 -8.011 5.150 -5.569 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.877 5.140 -4.694 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.916 6.120 -6.471 1.00 0.00 N ATOM 0 H ASN A 23 -8.751 3.161 -4.124 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.931 2.626 -4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.069 4.424 -6.101 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.360 3.262 -6.340 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.577 6.897 -6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.182 6.088 -7.179 1.00 0.00 H new ATOM 302 N ASN A 24 -6.991 5.305 -2.824 1.00 0.00 N ATOM 303 CA ASN A 24 -6.579 6.362 -1.908 1.00 0.00 C ATOM 304 C ASN A 24 -5.508 5.859 -0.944 1.00 0.00 C ATOM 305 O ASN A 24 -4.500 6.528 -0.717 1.00 0.00 O ATOM 306 CB ASN A 24 -7.784 6.883 -1.122 1.00 0.00 C ATOM 307 CG ASN A 24 -8.562 7.935 -1.888 1.00 0.00 C ATOM 308 OD1 ASN A 24 -9.077 7.674 -2.975 1.00 0.00 O ATOM 309 ND2 ASN A 24 -8.651 9.134 -1.323 1.00 0.00 N ATOM 0 H ASN A 24 -7.994 5.272 -3.006 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.159 7.177 -2.498 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.445 6.050 -0.881 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.443 7.304 -0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.162 9.882 -1.792 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.209 9.307 -0.420 1.00 0.00 H new ATOM 316 N ARG A 25 -5.735 4.677 -0.380 1.00 0.00 N ATOM 317 CA ARG A 25 -4.790 4.085 0.559 1.00 0.00 C ATOM 318 C ARG A 25 -3.460 3.784 -0.124 1.00 0.00 C ATOM 319 O ARG A 25 -2.392 4.007 0.447 1.00 0.00 O ATOM 320 CB ARG A 25 -5.370 2.803 1.158 1.00 0.00 C ATOM 321 CG ARG A 25 -6.314 3.047 2.324 1.00 0.00 C ATOM 322 CD ARG A 25 -6.772 1.741 2.954 1.00 0.00 C ATOM 323 NE ARG A 25 -7.280 1.935 4.309 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.140 1.111 4.897 1.00 0.00 C ATOM 325 NH1 ARG A 25 -8.585 0.042 4.252 1.00 0.00 N ATOM 326 NH2 ARG A 25 -8.555 1.355 6.134 1.00 0.00 N ATOM 0 H ARG A 25 -6.565 4.111 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.612 4.804 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.902 2.257 0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.551 2.166 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.815 3.659 3.075 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.182 3.610 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.550 1.294 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.939 1.038 2.976 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.957 2.748 4.833 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.267 -0.149 3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.245 -0.589 4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.213 2.176 6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.215 0.722 6.585 1.00 0.00 H new ATOM 340 N LEU A 26 -3.532 3.276 -1.350 1.00 0.00 N ATOM 341 CA LEU A 26 -2.334 2.943 -2.112 1.00 0.00 C ATOM 342 C LEU A 26 -1.538 4.200 -2.451 1.00 0.00 C ATOM 343 O LEU A 26 -0.314 4.226 -2.320 1.00 0.00 O ATOM 344 CB LEU A 26 -2.711 2.203 -3.396 1.00 0.00 C ATOM 345 CG LEU A 26 -1.546 1.666 -4.228 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.816 0.564 -3.476 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.043 1.157 -5.574 1.00 0.00 C ATOM 0 H LEU A 26 -4.408 3.086 -1.837 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.710 2.295 -1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.359 1.367 -3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.297 2.877 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.845 2.481 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.010 0.194 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.427 0.960 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.507 -0.253 -3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.201 0.778 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.764 0.355 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.520 1.972 -6.118 1.00 0.00 H new ATOM 359 N VAL A 27 -2.241 5.240 -2.886 1.00 0.00 N ATOM 360 CA VAL A 27 -1.601 6.501 -3.241 1.00 0.00 C ATOM 361 C VAL A 27 -0.763 7.036 -2.086 1.00 0.00 C ATOM 362 O VAL A 27 0.454 7.177 -2.203 1.00 0.00 O ATOM 363 CB VAL A 27 -2.641 7.565 -3.642 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.958 8.888 -3.954 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.462 7.086 -4.829 1.00 0.00 C ATOM 0 H VAL A 27 -3.254 5.234 -3.001 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.952 6.298 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.317 7.722 -2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.708 9.627 -4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.418 9.236 -3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.257 8.750 -4.778 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.191 7.850 -5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.802 6.899 -5.676 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.982 6.165 -4.564 1.00 0.00 H new ATOM 375 N GLN A 28 -1.422 7.332 -0.970 1.00 0.00 N ATOM 376 CA GLN A 28 -0.737 7.851 0.207 1.00 0.00 C ATOM 377 C GLN A 28 0.318 6.867 0.702 1.00 0.00 C ATOM 378 O GLN A 28 1.420 7.261 1.083 1.00 0.00 O ATOM 379 CB GLN A 28 -1.742 8.143 1.322 1.00 0.00 C ATOM 380 CG GLN A 28 -2.796 9.169 0.938 1.00 0.00 C ATOM 381 CD GLN A 28 -3.622 9.629 2.123 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.104 8.815 2.912 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.790 10.940 2.255 1.00 0.00 N ATOM 0 H GLN A 28 -2.430 7.221 -0.857 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.238 8.779 -0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.237 7.214 1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.204 8.499 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.309 10.031 0.483 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.456 8.741 0.184 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.373 11.578 1.578 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.336 11.308 3.034 1.00 0.00 H new ATOM 392 N HIS A 29 -0.028 5.583 0.694 1.00 0.00 N ATOM 393 CA HIS A 29 0.889 4.541 1.142 1.00 0.00 C ATOM 394 C HIS A 29 2.228 4.648 0.418 1.00 0.00 C ATOM 395 O HIS A 29 3.284 4.677 1.049 1.00 0.00 O ATOM 396 CB HIS A 29 0.278 3.159 0.908 1.00 0.00 C ATOM 397 CG HIS A 29 1.298 2.078 0.718 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.688 1.227 1.730 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.006 1.712 -0.375 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.594 0.384 1.267 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.805 0.657 -0.008 1.00 0.00 N ATOM 0 H HIS A 29 -0.936 5.240 0.382 1.00 0.00 H new ATOM 0 HA HIS A 29 1.061 4.677 2.210 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.357 2.903 1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.365 3.199 0.029 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.333 1.245 2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.953 2.165 -1.354 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.080 -0.396 1.835 1.00 0.00 H new ATOM 409 N GLN A 30 2.175 4.705 -0.909 1.00 0.00 N ATOM 410 CA GLN A 30 3.384 4.807 -1.718 1.00 0.00 C ATOM 411 C GLN A 30 4.315 5.884 -1.172 1.00 0.00 C ATOM 412 O GLN A 30 5.537 5.735 -1.196 1.00 0.00 O ATOM 413 CB GLN A 30 3.025 5.116 -3.173 1.00 0.00 C ATOM 414 CG GLN A 30 2.389 3.945 -3.904 1.00 0.00 C ATOM 415 CD GLN A 30 1.850 4.332 -5.267 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.138 5.415 -5.777 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.061 3.446 -5.865 1.00 0.00 N ATOM 0 H GLN A 30 1.308 4.682 -1.446 1.00 0.00 H new ATOM 0 HA GLN A 30 3.902 3.849 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.341 5.964 -3.197 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.927 5.419 -3.705 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.126 3.151 -4.021 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.578 3.540 -3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.849 2.560 -5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.668 3.651 -6.783 1.00 0.00 H new ATOM 426 N LYS A 31 3.730 6.971 -0.679 1.00 0.00 N ATOM 427 CA LYS A 31 4.506 8.074 -0.126 1.00 0.00 C ATOM 428 C LYS A 31 5.582 7.559 0.825 1.00 0.00 C ATOM 429 O LYS A 31 6.661 8.143 0.930 1.00 0.00 O ATOM 430 CB LYS A 31 3.588 9.053 0.609 1.00 0.00 C ATOM 431 CG LYS A 31 2.451 9.581 -0.249 1.00 0.00 C ATOM 432 CD LYS A 31 2.848 10.852 -0.980 1.00 0.00 C ATOM 433 CE LYS A 31 2.109 10.988 -2.303 1.00 0.00 C ATOM 434 NZ LYS A 31 0.754 11.580 -2.123 1.00 0.00 N ATOM 0 H LYS A 31 2.720 7.111 -0.651 1.00 0.00 H new ATOM 0 HA LYS A 31 4.993 8.592 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.171 8.558 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.181 9.894 0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.157 8.821 -0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.582 9.777 0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.634 11.716 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.923 10.848 -1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.691 11.612 -2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.018 10.008 -2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.283 11.656 -3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.190 10.972 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.842 12.526 -1.700 1.00 0.00 H new ATOM 448 N MET A 32 5.282 6.463 1.513 1.00 0.00 N ATOM 449 CA MET A 32 6.226 5.868 2.452 1.00 0.00 C ATOM 450 C MET A 32 7.522 5.481 1.749 1.00 0.00 C ATOM 451 O MET A 32 8.612 5.651 2.296 1.00 0.00 O ATOM 452 CB MET A 32 5.607 4.639 3.120 1.00 0.00 C ATOM 453 CG MET A 32 5.725 3.372 2.289 1.00 0.00 C ATOM 454 SD MET A 32 5.273 1.891 3.213 1.00 0.00 S ATOM 455 CE MET A 32 3.665 2.363 3.844 1.00 0.00 C ATOM 0 H MET A 32 4.393 5.969 1.438 1.00 0.00 H new ATOM 0 HA MET A 32 6.457 6.610 3.216 1.00 0.00 H new ATOM 0 HB2 MET A 32 6.090 4.478 4.084 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.554 4.836 3.320 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.085 3.457 1.411 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.749 3.272 1.929 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.068 1.469 4.023 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.787 2.911 4.778 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.160 2.997 3.115 1.00 0.00 H new ATOM 465 N HIS A 33 7.397 4.958 0.533 1.00 0.00 N ATOM 466 CA HIS A 33 8.560 4.547 -0.246 1.00 0.00 C ATOM 467 C HIS A 33 9.345 5.761 -0.733 1.00 0.00 C ATOM 468 O HIS A 33 10.574 5.727 -0.816 1.00 0.00 O ATOM 469 CB HIS A 33 8.126 3.694 -1.438 1.00 0.00 C ATOM 470 CG HIS A 33 7.456 2.413 -1.046 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.090 1.422 -0.327 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.200 1.965 -1.276 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.253 0.418 -0.133 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.099 0.723 -0.698 1.00 0.00 N ATOM 0 H HIS A 33 6.503 4.809 0.066 1.00 0.00 H new ATOM 0 HA HIS A 33 9.207 3.953 0.400 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.445 4.274 -2.061 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.000 3.465 -2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.422 2.487 -1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.475 -0.496 0.397 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.268 0.132 -0.704 1.00 0.00 H new