USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 54:sc= 1.24 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.625 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -1.61 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.61 K(o=-5.2,f=-10!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.55 K(o=-5.2,f=-5.9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0929 (180deg=-0.548) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.503 X(o=-0.5,f=-0.053) USER MOD Single : A 24 GLN : amide:sc= -0.572 K(o=-0.57,f=-3!) USER MOD Single : A 27 HIS : no HD1:sc= -1.84! K(o=-1.8!,f=-0.42) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 32 GLN : amide:sc= -0.219 K(o=-0.22,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.767 -9.511 1.333 1.00 0.00 N ATOM 103 CA LYS A 11 -3.402 -8.199 1.359 1.00 0.00 C ATOM 104 C LYS A 11 -4.262 -7.986 0.117 1.00 0.00 C ATOM 105 O LYS A 11 -3.942 -8.453 -0.976 1.00 0.00 O ATOM 106 CB LYS A 11 -2.343 -7.099 1.453 1.00 0.00 C ATOM 107 CG LYS A 11 -1.865 -6.833 2.870 1.00 0.00 C ATOM 108 CD LYS A 11 -0.687 -7.719 3.237 1.00 0.00 C ATOM 109 CE LYS A 11 0.132 -7.117 4.369 1.00 0.00 C ATOM 110 NZ LYS A 11 1.403 -7.862 4.591 1.00 0.00 N ATOM 0 HA LYS A 11 -4.045 -8.152 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.488 -7.376 0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.751 -6.178 1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.578 -5.786 2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.683 -7.006 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.049 -8.704 3.532 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.052 -7.862 2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.357 -6.075 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.457 -7.122 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.932 -7.421 5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.188 -8.850 4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.977 -7.836 3.724 1.00 0.00 H new ATOM 124 N PRO A 12 -5.379 -7.264 0.287 1.00 0.00 N ATOM 125 CA PRO A 12 -6.307 -6.972 -0.809 1.00 0.00 C ATOM 126 C PRO A 12 -5.716 -6.000 -1.825 1.00 0.00 C ATOM 127 O PRO A 12 -6.207 -5.886 -2.949 1.00 0.00 O ATOM 128 CB PRO A 12 -7.507 -6.340 -0.100 1.00 0.00 C ATOM 129 CG PRO A 12 -6.945 -5.764 1.154 1.00 0.00 C ATOM 130 CD PRO A 12 -5.823 -6.677 1.563 1.00 0.00 C ATOM 0 HA PRO A 12 -6.555 -7.866 -1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.971 -5.570 -0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.276 -7.082 0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.582 -4.750 0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.706 -5.708 1.933 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.019 -6.130 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.162 -7.442 2.261 1.00 0.00 H new ATOM 138 N PHE A 13 -4.660 -5.301 -1.423 1.00 0.00 N ATOM 139 CA PHE A 13 -4.002 -4.339 -2.299 1.00 0.00 C ATOM 140 C PHE A 13 -2.522 -4.672 -2.459 1.00 0.00 C ATOM 141 O PHE A 13 -1.958 -5.439 -1.678 1.00 0.00 O ATOM 142 CB PHE A 13 -4.161 -2.921 -1.744 1.00 0.00 C ATOM 143 CG PHE A 13 -5.529 -2.644 -1.192 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.632 -2.592 -2.030 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.713 -2.434 0.165 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.893 -2.337 -1.524 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.972 -2.179 0.676 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.063 -2.129 -0.170 1.00 0.00 C ATOM 0 H PHE A 13 -4.242 -5.383 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.476 -4.394 -3.279 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.422 -2.762 -0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.945 -2.203 -2.535 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.505 -2.753 -3.090 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.864 -2.470 0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.744 -2.301 -2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.103 -2.019 1.736 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.047 -1.928 0.227 1.00 0.00 H new ATOM 158 N LYS A 14 -1.897 -4.089 -3.477 1.00 0.00 N ATOM 159 CA LYS A 14 -0.482 -4.322 -3.741 1.00 0.00 C ATOM 160 C LYS A 14 0.104 -3.200 -4.592 1.00 0.00 C ATOM 161 O LYS A 14 -0.393 -2.908 -5.680 1.00 0.00 O ATOM 162 CB LYS A 14 -0.288 -5.666 -4.447 1.00 0.00 C ATOM 163 CG LYS A 14 1.163 -6.107 -4.528 1.00 0.00 C ATOM 164 CD LYS A 14 1.349 -7.231 -5.533 1.00 0.00 C ATOM 165 CE LYS A 14 2.670 -7.955 -5.322 1.00 0.00 C ATOM 166 NZ LYS A 14 2.718 -8.649 -4.005 1.00 0.00 N ATOM 0 H LYS A 14 -2.349 -3.452 -4.133 1.00 0.00 H new ATOM 0 HA LYS A 14 0.042 -4.342 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.862 -6.429 -3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.695 -5.599 -5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.787 -5.259 -4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.499 -6.437 -3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.526 -7.940 -5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.312 -6.826 -6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.818 -8.682 -6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.490 -7.240 -5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.427 -9.409 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.976 -7.968 -3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.785 -9.056 -3.793 1.00 0.00 H new ATOM 180 N CYS A 15 1.164 -2.575 -4.091 1.00 0.00 N ATOM 181 CA CYS A 15 1.819 -1.486 -4.805 1.00 0.00 C ATOM 182 C CYS A 15 2.513 -2.001 -6.063 1.00 0.00 C ATOM 183 O CYS A 15 3.461 -2.781 -5.987 1.00 0.00 O ATOM 184 CB CYS A 15 2.836 -0.791 -3.897 1.00 0.00 C ATOM 185 SG CYS A 15 4.051 0.232 -4.787 1.00 0.00 S ATOM 0 H CYS A 15 1.588 -2.805 -3.192 1.00 0.00 H new ATOM 0 HA CYS A 15 1.055 -0.767 -5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.301 -0.163 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.368 -1.547 -3.319 1.00 0.00 H new ATOM 0 HG CYS A 15 3.428 1.081 -5.549 1.00 0.00 H new ATOM 190 N GLY A 16 2.033 -1.556 -7.221 1.00 0.00 N ATOM 191 CA GLY A 16 2.619 -1.981 -8.479 1.00 0.00 C ATOM 192 C GLY A 16 3.746 -1.074 -8.930 1.00 0.00 C ATOM 193 O GLY A 16 3.903 -0.816 -10.123 1.00 0.00 O ATOM 0 H GLY A 16 1.249 -0.909 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.995 -2.999 -8.375 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.846 -2.004 -9.247 1.00 0.00 H new ATOM 197 N GLU A 17 4.530 -0.586 -7.974 1.00 0.00 N ATOM 198 CA GLU A 17 5.647 0.300 -8.280 1.00 0.00 C ATOM 199 C GLU A 17 6.954 -0.260 -7.727 1.00 0.00 C ATOM 200 O GLU A 17 7.995 -0.199 -8.382 1.00 0.00 O ATOM 201 CB GLU A 17 5.392 1.695 -7.704 1.00 0.00 C ATOM 202 CG GLU A 17 4.136 2.357 -8.245 1.00 0.00 C ATOM 203 CD GLU A 17 2.890 1.527 -8.003 1.00 0.00 C ATOM 204 OE1 GLU A 17 2.498 1.375 -6.827 1.00 0.00 O ATOM 205 OE2 GLU A 17 2.306 1.031 -8.989 1.00 0.00 O ATOM 0 H GLU A 17 4.412 -0.789 -6.981 1.00 0.00 H new ATOM 0 HA GLU A 17 5.734 0.372 -9.364 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.316 1.622 -6.619 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.250 2.331 -7.921 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.014 3.334 -7.777 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.252 2.528 -9.315 1.00 0.00 H new ATOM 212 N CYS A 18 6.892 -0.805 -6.517 1.00 0.00 N ATOM 213 CA CYS A 18 8.070 -1.375 -5.873 1.00 0.00 C ATOM 214 C CYS A 18 7.793 -2.798 -5.396 1.00 0.00 C ATOM 215 O CYS A 18 8.634 -3.686 -5.537 1.00 0.00 O ATOM 216 CB CYS A 18 8.503 -0.505 -4.692 1.00 0.00 C ATOM 217 SG CYS A 18 7.333 -0.512 -3.295 1.00 0.00 S ATOM 0 H CYS A 18 6.038 -0.864 -5.962 1.00 0.00 H new ATOM 0 HA CYS A 18 8.875 -1.406 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.476 -0.848 -4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.633 0.520 -5.038 1.00 0.00 H new ATOM 0 HG CYS A 18 6.122 -0.360 -3.742 1.00 0.00 H new ATOM 222 N GLY A 19 6.608 -3.007 -4.831 1.00 0.00 N ATOM 223 CA GLY A 19 6.242 -4.324 -4.342 1.00 0.00 C ATOM 224 C GLY A 19 5.834 -4.307 -2.883 1.00 0.00 C ATOM 225 O GLY A 19 6.029 -5.288 -2.164 1.00 0.00 O ATOM 0 H GLY A 19 5.895 -2.289 -4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.420 -4.715 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.084 -5.004 -4.473 1.00 0.00 H new ATOM 229 N LYS A 20 5.267 -3.190 -2.441 1.00 0.00 N ATOM 230 CA LYS A 20 4.830 -3.048 -1.057 1.00 0.00 C ATOM 231 C LYS A 20 3.309 -3.105 -0.958 1.00 0.00 C ATOM 232 O LYS A 20 2.615 -2.175 -1.371 1.00 0.00 O ATOM 233 CB LYS A 20 5.341 -1.729 -0.472 1.00 0.00 C ATOM 234 CG LYS A 20 6.790 -1.785 -0.020 1.00 0.00 C ATOM 235 CD LYS A 20 7.050 -0.837 1.138 1.00 0.00 C ATOM 236 CE LYS A 20 6.736 -1.491 2.475 1.00 0.00 C ATOM 237 NZ LYS A 20 7.858 -2.346 2.952 1.00 0.00 N ATOM 0 H LYS A 20 5.099 -2.369 -3.022 1.00 0.00 H new ATOM 0 HA LYS A 20 5.245 -3.877 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.233 -0.943 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.715 -1.451 0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.040 -2.803 0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.443 -1.529 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.093 -0.520 1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.442 0.060 1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.527 -0.720 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.834 -2.095 2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.605 -2.773 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.041 -3.098 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.713 -1.765 3.067 1.00 0.00 H new ATOM 251 N SER A 21 2.797 -4.200 -0.406 1.00 0.00 N ATOM 252 CA SER A 21 1.357 -4.379 -0.255 1.00 0.00 C ATOM 253 C SER A 21 0.881 -3.836 1.089 1.00 0.00 C ATOM 254 O SER A 21 1.656 -3.737 2.041 1.00 0.00 O ATOM 255 CB SER A 21 0.990 -5.858 -0.380 1.00 0.00 C ATOM 256 OG SER A 21 1.703 -6.642 0.561 1.00 0.00 O ATOM 0 H SER A 21 3.357 -4.977 -0.056 1.00 0.00 H new ATOM 0 HA SER A 21 0.860 -3.821 -1.049 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.082 -5.984 -0.226 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.210 -6.206 -1.389 1.00 0.00 H new ATOM 0 HG SER A 21 1.449 -7.583 0.462 1.00 0.00 H new ATOM 262 N TYR A 22 -0.398 -3.486 1.159 1.00 0.00 N ATOM 263 CA TYR A 22 -0.979 -2.952 2.385 1.00 0.00 C ATOM 264 C TYR A 22 -2.341 -3.580 2.662 1.00 0.00 C ATOM 265 O TYR A 22 -3.001 -4.083 1.754 1.00 0.00 O ATOM 266 CB TYR A 22 -1.116 -1.431 2.288 1.00 0.00 C ATOM 267 CG TYR A 22 0.209 -0.704 2.254 1.00 0.00 C ATOM 268 CD1 TYR A 22 1.015 -0.741 1.123 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.654 0.020 3.353 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.227 -0.078 1.088 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.864 0.687 3.326 1.00 0.00 C ATOM 272 CZ TYR A 22 2.647 0.634 2.192 1.00 0.00 C ATOM 273 OH TYR A 22 3.853 1.296 2.161 1.00 0.00 O ATOM 0 H TYR A 22 -1.053 -3.562 0.381 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.312 -3.199 3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.680 -1.182 1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.696 -1.072 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.689 -1.297 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.044 0.062 4.243 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.842 -0.117 0.201 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.195 1.247 4.188 1.00 0.00 H new ATOM 0 HH TYR A 22 3.999 1.749 3.017 1.00 0.00 H new ATOM 283 N ASN A 23 -2.755 -3.547 3.925 1.00 0.00 N ATOM 284 CA ASN A 23 -4.038 -4.113 4.323 1.00 0.00 C ATOM 285 C ASN A 23 -5.185 -3.178 3.949 1.00 0.00 C ATOM 286 O ASN A 23 -6.271 -3.628 3.584 1.00 0.00 O ATOM 287 CB ASN A 23 -4.055 -4.381 5.829 1.00 0.00 C ATOM 288 CG ASN A 23 -3.346 -5.671 6.195 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.322 -5.657 6.878 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.889 -6.794 5.740 1.00 0.00 N ATOM 0 H ASN A 23 -2.220 -3.134 4.689 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.172 -5.055 3.791 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.580 -3.549 6.349 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.087 -4.426 6.176 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.456 -7.693 5.953 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.739 -6.758 5.177 1.00 0.00 H new ATOM 297 N GLN A 24 -4.934 -1.876 4.042 1.00 0.00 N ATOM 298 CA GLN A 24 -5.946 -0.879 3.714 1.00 0.00 C ATOM 299 C GLN A 24 -5.642 -0.217 2.374 1.00 0.00 C ATOM 300 O GLN A 24 -4.508 -0.254 1.895 1.00 0.00 O ATOM 301 CB GLN A 24 -6.023 0.182 4.814 1.00 0.00 C ATOM 302 CG GLN A 24 -6.665 -0.319 6.097 1.00 0.00 C ATOM 303 CD GLN A 24 -8.167 -0.482 5.973 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.653 -1.266 5.158 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.912 0.261 6.784 1.00 0.00 N ATOM 0 H GLN A 24 -4.040 -1.487 4.341 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.908 -1.385 3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.017 0.538 5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.589 1.037 4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.221 -1.276 6.371 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.445 0.378 6.905 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.467 0.898 7.445 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.929 0.194 6.746 1.00 0.00 H new ATOM 314 N ARG A 25 -6.662 0.388 1.773 1.00 0.00 N ATOM 315 CA ARG A 25 -6.504 1.056 0.487 1.00 0.00 C ATOM 316 C ARG A 25 -5.892 2.443 0.667 1.00 0.00 C ATOM 317 O ARG A 25 -5.015 2.849 -0.095 1.00 0.00 O ATOM 318 CB ARG A 25 -7.855 1.171 -0.221 1.00 0.00 C ATOM 319 CG ARG A 25 -7.744 1.569 -1.684 1.00 0.00 C ATOM 320 CD ARG A 25 -9.115 1.755 -2.316 1.00 0.00 C ATOM 321 NE ARG A 25 -9.775 0.479 -2.579 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.498 -0.289 -3.627 1.00 0.00 C ATOM 323 NH1 ARG A 25 -8.578 0.088 -4.505 1.00 0.00 N ATOM 324 NH2 ARG A 25 -10.141 -1.437 -3.798 1.00 0.00 N ATOM 0 H ARG A 25 -7.606 0.429 2.156 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.830 0.457 -0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.375 0.215 -0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.468 1.906 0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.175 2.495 -1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.191 0.804 -2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.740 2.357 -1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.012 2.309 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.487 0.160 -1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.081 0.970 -4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.367 -0.504 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.849 -1.730 -3.125 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.928 -2.026 -4.603 1.00 0.00 H new ATOM 338 N VAL A 26 -6.363 3.165 1.679 1.00 0.00 N ATOM 339 CA VAL A 26 -5.862 4.505 1.959 1.00 0.00 C ATOM 340 C VAL A 26 -4.425 4.460 2.466 1.00 0.00 C ATOM 341 O VAL A 26 -3.734 5.480 2.499 1.00 0.00 O ATOM 342 CB VAL A 26 -6.739 5.226 3.001 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.916 4.361 4.240 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.136 6.574 3.363 1.00 0.00 C ATOM 0 H VAL A 26 -7.090 2.844 2.318 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.896 5.058 1.020 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.723 5.400 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.538 4.886 4.965 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.396 3.422 3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.941 4.154 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.768 7.069 4.100 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.140 6.427 3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.067 7.194 2.469 1.00 0.00 H new ATOM 354 N HIS A 27 -3.978 3.271 2.859 1.00 0.00 N ATOM 355 CA HIS A 27 -2.621 3.093 3.363 1.00 0.00 C ATOM 356 C HIS A 27 -1.646 2.839 2.218 1.00 0.00 C ATOM 357 O HIS A 27 -0.434 3.000 2.373 1.00 0.00 O ATOM 358 CB HIS A 27 -2.573 1.932 4.357 1.00 0.00 C ATOM 359 CG HIS A 27 -3.091 2.286 5.717 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.741 1.597 6.859 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.938 3.264 6.114 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.351 2.135 7.900 1.00 0.00 C ATOM 363 NE2 HIS A 27 -4.084 3.149 7.475 1.00 0.00 N ATOM 0 H HIS A 27 -4.536 2.417 2.838 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.325 4.010 3.872 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.156 1.101 3.960 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.544 1.585 4.448 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.411 3.998 5.479 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.265 1.803 8.924 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.664 3.749 8.062 1.00 0.00 H new ATOM 371 N LEU A 28 -2.180 2.440 1.069 1.00 0.00 N ATOM 372 CA LEU A 28 -1.357 2.162 -0.103 1.00 0.00 C ATOM 373 C LEU A 28 -1.096 3.437 -0.899 1.00 0.00 C ATOM 374 O LEU A 28 0.045 3.880 -1.028 1.00 0.00 O ATOM 375 CB LEU A 28 -2.036 1.120 -0.993 1.00 0.00 C ATOM 376 CG LEU A 28 -1.534 1.040 -2.435 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.074 0.618 -2.469 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.389 0.076 -3.244 1.00 0.00 C ATOM 0 H LEU A 28 -3.180 2.302 0.924 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.400 1.768 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.912 0.141 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.105 1.330 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.615 2.030 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.266 0.566 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.528 1.346 -1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.033 -0.362 -2.003 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.018 0.031 -4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.340 -0.917 -2.797 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.423 0.422 -3.248 1.00 0.00 H new ATOM 390 N THR A 29 -2.164 4.024 -1.431 1.00 0.00 N ATOM 391 CA THR A 29 -2.052 5.248 -2.214 1.00 0.00 C ATOM 392 C THR A 29 -1.033 6.202 -1.601 1.00 0.00 C ATOM 393 O THR A 29 -0.221 6.796 -2.309 1.00 0.00 O ATOM 394 CB THR A 29 -3.409 5.968 -2.329 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.350 6.964 -3.357 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.789 6.619 -1.007 1.00 0.00 C ATOM 0 H THR A 29 -3.116 3.671 -1.334 1.00 0.00 H new ATOM 0 HA THR A 29 -1.719 4.956 -3.210 1.00 0.00 H new ATOM 0 HB THR A 29 -4.168 5.228 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.217 7.416 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.751 7.121 -1.112 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.861 5.855 -0.233 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.028 7.347 -0.728 1.00 0.00 H new ATOM 404 N GLN A 30 -1.083 6.344 -0.280 1.00 0.00 N ATOM 405 CA GLN A 30 -0.163 7.226 0.428 1.00 0.00 C ATOM 406 C GLN A 30 1.282 6.783 0.225 1.00 0.00 C ATOM 407 O GLN A 30 2.169 7.606 0.000 1.00 0.00 O ATOM 408 CB GLN A 30 -0.496 7.253 1.921 1.00 0.00 C ATOM 409 CG GLN A 30 -1.509 8.322 2.299 1.00 0.00 C ATOM 410 CD GLN A 30 -1.351 8.795 3.730 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.280 9.253 4.130 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.420 8.686 4.511 1.00 0.00 N ATOM 0 H GLN A 30 -1.750 5.860 0.321 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.276 8.230 0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.882 6.277 2.216 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.421 7.417 2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.403 9.172 1.625 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.516 7.929 2.159 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.287 8.300 4.137 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.374 8.988 5.484 1.00 0.00 H new ATOM 421 N HIS A 31 1.512 5.476 0.308 1.00 0.00 N ATOM 422 CA HIS A 31 2.850 4.923 0.133 1.00 0.00 C ATOM 423 C HIS A 31 3.379 5.213 -1.268 1.00 0.00 C ATOM 424 O HIS A 31 4.503 5.687 -1.431 1.00 0.00 O ATOM 425 CB HIS A 31 2.838 3.414 0.384 1.00 0.00 C ATOM 426 CG HIS A 31 3.954 2.685 -0.299 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.274 2.806 0.079 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.939 1.820 -1.340 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.024 2.048 -0.702 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.238 1.439 -1.571 1.00 0.00 N ATOM 0 H HIS A 31 0.789 4.781 0.495 1.00 0.00 H new ATOM 0 HA HIS A 31 3.511 5.399 0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.899 3.232 1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.886 3.005 0.045 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.068 1.491 -1.887 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.097 1.944 -0.640 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.546 0.791 -2.296 1.00 0.00 H new ATOM 438 N GLN A 32 2.562 4.924 -2.276 1.00 0.00 N ATOM 439 CA GLN A 32 2.949 5.153 -3.663 1.00 0.00 C ATOM 440 C GLN A 32 3.472 6.573 -3.855 1.00 0.00 C ATOM 441 O GLN A 32 4.141 6.870 -4.845 1.00 0.00 O ATOM 442 CB GLN A 32 1.762 4.904 -4.594 1.00 0.00 C ATOM 443 CG GLN A 32 1.151 3.520 -4.444 1.00 0.00 C ATOM 444 CD GLN A 32 -0.135 3.361 -5.230 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.833 4.338 -5.505 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.456 2.126 -5.598 1.00 0.00 N ATOM 0 H GLN A 32 1.628 4.531 -2.158 1.00 0.00 H new ATOM 0 HA GLN A 32 3.748 4.454 -3.911 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.995 5.654 -4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.086 5.039 -5.626 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.870 2.772 -4.777 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.954 3.326 -3.390 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.151 1.345 -5.349 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.310 1.958 -6.130 1.00 0.00 H new ATOM 455 N ARG A 33 3.162 7.446 -2.902 1.00 0.00 N ATOM 456 CA ARG A 33 3.599 8.836 -2.968 1.00 0.00 C ATOM 457 C ARG A 33 5.119 8.924 -3.059 1.00 0.00 C ATOM 458 O ARG A 33 5.661 9.695 -3.851 1.00 0.00 O ATOM 459 CB ARG A 33 3.105 9.606 -1.742 1.00 0.00 C ATOM 460 CG ARG A 33 1.591 9.646 -1.616 1.00 0.00 C ATOM 461 CD ARG A 33 1.001 10.832 -2.362 1.00 0.00 C ATOM 462 NE ARG A 33 0.729 10.519 -3.762 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.038 11.267 -4.547 1.00 0.00 C ATOM 464 NH1 ARG A 33 -0.606 12.367 -4.071 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.238 10.916 -5.811 1.00 0.00 N ATOM 0 H ARG A 33 2.610 7.216 -2.076 1.00 0.00 H new ATOM 0 HA ARG A 33 3.172 9.283 -3.866 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.524 9.150 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.484 10.627 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.168 8.721 -2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.314 9.702 -0.563 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.077 11.144 -1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.691 11.674 -2.306 1.00 0.00 H new ATOM 0 HE ARG A 33 1.151 9.680 -4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.454 12.640 -3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.195 12.940 -4.676 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.197 10.071 -6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.827 11.491 -6.413 1.00 0.00 H new ATOM 479 N VAL A 34 5.803 8.129 -2.242 1.00 0.00 N ATOM 480 CA VAL A 34 7.261 8.116 -2.230 1.00 0.00 C ATOM 481 C VAL A 34 7.820 7.995 -3.643 1.00 0.00 C ATOM 482 O VAL A 34 8.841 8.601 -3.972 1.00 0.00 O ATOM 483 CB VAL A 34 7.805 6.958 -1.373 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.158 6.961 0.003 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.581 5.626 -2.074 1.00 0.00 C ATOM 0 H VAL A 34 5.370 7.485 -1.580 1.00 0.00 H new ATOM 0 HA VAL A 34 7.583 9.062 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 34 8.878 7.099 -1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.555 6.136 0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.375 7.904 0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.079 6.846 -0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.971 4.819 -1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.514 5.475 -2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.097 5.629 -3.034 1.00 0.00 H new ATOM 495 N HIS A 35 7.145 7.210 -4.476 1.00 0.00 N ATOM 496 CA HIS A 35 7.575 7.010 -5.856 1.00 0.00 C ATOM 497 C HIS A 35 7.358 8.275 -6.680 1.00 0.00 C ATOM 498 O HIS A 35 8.053 8.511 -7.670 1.00 0.00 O ATOM 499 CB HIS A 35 6.815 5.841 -6.485 1.00 0.00 C ATOM 500 CG HIS A 35 6.844 4.594 -5.657 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.988 4.118 -5.051 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.859 3.722 -5.334 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.706 3.008 -4.393 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.421 2.746 -4.548 1.00 0.00 N ATOM 0 H HIS A 35 6.298 6.702 -4.220 1.00 0.00 H new ATOM 0 HA HIS A 35 8.640 6.779 -5.849 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.778 6.137 -6.646 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.241 5.627 -7.465 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.824 3.783 -5.638 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.407 2.415 -3.825 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.926 1.948 -4.149 1.00 0.00 H new