USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 90:sc= -0.249 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.492 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.81! K(o=-10!,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.7! C(o=-10!,f=-11!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -3.55 F(o=-5.5!,f=-3.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00233 X(o=-0.0023,f=-0.13) 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 24 GLN : amide:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.202 USER MOD Single : A 27 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.97) USER MOD Single : A 30 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.704 -8.408 -6.510 1.00 0.00 N ATOM 103 CA ARG A 11 -7.538 -7.215 -6.596 1.00 0.00 C ATOM 104 C ARG A 11 -7.601 -6.698 -8.030 1.00 0.00 C ATOM 105 O ARG A 11 -6.694 -6.914 -8.834 1.00 0.00 O ATOM 106 CB ARG A 11 -6.998 -6.122 -5.671 1.00 0.00 C ATOM 107 CG ARG A 11 -7.026 -6.501 -4.199 1.00 0.00 C ATOM 108 CD ARG A 11 -8.379 -7.063 -3.794 1.00 0.00 C ATOM 109 NE ARG A 11 -9.469 -6.143 -4.105 1.00 0.00 N ATOM 110 CZ ARG A 11 -10.732 -6.525 -4.262 1.00 0.00 C ATOM 111 NH1 ARG A 11 -11.062 -7.803 -4.137 1.00 0.00 N ATOM 112 NH2 ARG A 11 -11.668 -5.627 -4.544 1.00 0.00 N ATOM 0 HA ARG A 11 -8.546 -7.483 -6.280 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.973 -5.889 -5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.584 -5.214 -5.815 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.249 -7.239 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.798 -5.625 -3.592 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.546 -8.010 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.378 -7.276 -2.725 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.249 -5.152 -4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.346 -8.496 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.032 -8.093 -4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.418 -4.643 -4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.637 -5.921 -4.664 1.00 0.00 H new ATOM 126 N PRO A 12 -8.697 -5.998 -8.359 1.00 0.00 N ATOM 127 CA PRO A 12 -8.905 -5.435 -9.696 1.00 0.00 C ATOM 128 C PRO A 12 -7.957 -4.277 -9.992 1.00 0.00 C ATOM 129 O PRO A 12 -8.031 -3.656 -11.052 1.00 0.00 O ATOM 130 CB PRO A 12 -10.353 -4.942 -9.652 1.00 0.00 C ATOM 131 CG PRO A 12 -10.622 -4.684 -8.210 1.00 0.00 C ATOM 132 CD PRO A 12 -9.817 -5.701 -7.450 1.00 0.00 C ATOM 0 HA PRO A 12 -8.713 -6.167 -10.480 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.481 -4.038 -10.247 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.038 -5.688 -10.055 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.331 -3.671 -7.934 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.685 -4.782 -7.988 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.467 -5.305 -6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.403 -6.593 -7.229 1.00 0.00 H new ATOM 140 N HIS A 13 -7.066 -3.992 -9.047 1.00 0.00 N ATOM 141 CA HIS A 13 -6.102 -2.909 -9.208 1.00 0.00 C ATOM 142 C HIS A 13 -4.746 -3.297 -8.625 1.00 0.00 C ATOM 143 O HIS A 13 -4.591 -3.413 -7.409 1.00 0.00 O ATOM 144 CB HIS A 13 -6.615 -1.637 -8.532 1.00 0.00 C ATOM 145 CG HIS A 13 -8.070 -1.376 -8.774 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.156 -1.637 -8.008 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.547 -0.778 -9.921 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.257 -1.195 -8.699 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.862 -0.680 -9.850 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.992 -4.495 -8.163 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.979 -2.721 -10.275 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.441 -1.710 -7.458 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.037 -0.786 -8.891 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -9.156 -2.079 -7.089 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.940 -0.442 -10.749 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.280 -1.258 -8.357 1.00 0.00 H new ATOM 157 N LYS A 14 -3.767 -3.498 -9.501 1.00 0.00 N ATOM 158 CA LYS A 14 -2.424 -3.873 -9.075 1.00 0.00 C ATOM 159 C LYS A 14 -1.381 -2.942 -9.684 1.00 0.00 C ATOM 160 O LYS A 14 -1.504 -2.523 -10.835 1.00 0.00 O ATOM 161 CB LYS A 14 -2.126 -5.321 -9.472 1.00 0.00 C ATOM 162 CG LYS A 14 -0.732 -5.783 -9.086 1.00 0.00 C ATOM 163 CD LYS A 14 -0.426 -7.162 -9.645 1.00 0.00 C ATOM 164 CE LYS A 14 1.050 -7.504 -9.512 1.00 0.00 C ATOM 165 NZ LYS A 14 1.274 -8.973 -9.428 1.00 0.00 N ATOM 0 H LYS A 14 -3.879 -3.407 -10.511 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.376 -3.784 -7.990 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.860 -5.976 -9.002 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.249 -5.426 -10.550 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.004 -5.069 -9.455 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.642 -5.802 -8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.022 -7.909 -9.120 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.717 -7.203 -10.695 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.594 -7.102 -10.367 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.455 -7.023 -8.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.292 -9.164 -9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.776 -9.353 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.911 -9.429 -10.289 1.00 0.00 H new ATOM 179 N CYS A 15 -0.352 -2.624 -8.905 1.00 0.00 N ATOM 180 CA CYS A 15 0.714 -1.744 -9.368 1.00 0.00 C ATOM 181 C CYS A 15 1.644 -2.476 -10.331 1.00 0.00 C ATOM 182 O CYS A 15 2.039 -3.614 -10.084 1.00 0.00 O ATOM 183 CB CYS A 15 1.513 -1.208 -8.178 1.00 0.00 C ATOM 184 SG CYS A 15 2.789 0.012 -8.629 1.00 0.00 S ATOM 0 H CYS A 15 -0.234 -2.963 -7.950 1.00 0.00 H new ATOM 0 HA CYS A 15 0.257 -0.908 -9.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.824 -0.752 -7.467 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.990 -2.045 -7.667 1.00 0.00 H new ATOM 0 HG CYS A 15 2.277 1.207 -8.598 1.00 0.00 H new ATOM 189 N ASN A 16 1.989 -1.812 -11.430 1.00 0.00 N ATOM 190 CA ASN A 16 2.873 -2.399 -12.431 1.00 0.00 C ATOM 191 C ASN A 16 4.309 -1.924 -12.235 1.00 0.00 C ATOM 192 O ASN A 16 5.121 -1.977 -13.158 1.00 0.00 O ATOM 193 CB ASN A 16 2.392 -2.041 -13.839 1.00 0.00 C ATOM 194 CG ASN A 16 1.403 -3.051 -14.387 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.668 -4.253 -14.398 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.254 -2.566 -14.845 1.00 0.00 N ATOM 0 H ASN A 16 1.670 -0.868 -11.650 1.00 0.00 H new ATOM 0 HA ASN A 16 2.849 -3.482 -12.311 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.928 -1.055 -13.821 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.250 -1.977 -14.508 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.451 -3.198 -15.225 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.077 -1.562 -14.816 1.00 0.00 H new ATOM 203 N GLU A 17 4.614 -1.460 -11.027 1.00 0.00 N ATOM 204 CA GLU A 17 5.952 -0.974 -10.711 1.00 0.00 C ATOM 205 C GLU A 17 6.580 -1.801 -9.593 1.00 0.00 C ATOM 206 O GLU A 17 7.699 -2.299 -9.727 1.00 0.00 O ATOM 207 CB GLU A 17 5.901 0.499 -10.303 1.00 0.00 C ATOM 208 CG GLU A 17 5.580 1.439 -11.454 1.00 0.00 C ATOM 209 CD GLU A 17 6.813 1.846 -12.236 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.876 2.038 -11.609 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.716 1.972 -13.474 1.00 0.00 O ATOM 0 H GLU A 17 3.953 -1.410 -10.252 1.00 0.00 H new ATOM 0 HA GLU A 17 6.568 -1.074 -11.605 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.151 0.625 -9.522 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.861 0.781 -9.871 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.871 0.955 -12.126 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.091 2.331 -11.064 1.00 0.00 H new ATOM 218 N CYS A 18 5.854 -1.944 -8.490 1.00 0.00 N ATOM 219 CA CYS A 18 6.338 -2.709 -7.348 1.00 0.00 C ATOM 220 C CYS A 18 5.562 -4.014 -7.199 1.00 0.00 C ATOM 221 O CYS A 18 6.144 -5.070 -6.952 1.00 0.00 O ATOM 222 CB CYS A 18 6.218 -1.882 -6.066 1.00 0.00 C ATOM 223 SG CYS A 18 4.516 -1.365 -5.671 1.00 0.00 S ATOM 0 H CYS A 18 4.926 -1.539 -8.363 1.00 0.00 H new ATOM 0 HA CYS A 18 7.387 -2.949 -7.521 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.612 -2.464 -5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.844 -0.994 -6.159 1.00 0.00 H new ATOM 0 HG CYS A 18 3.907 -1.006 -6.762 1.00 0.00 H new ATOM 228 N GLY A 19 4.244 -3.933 -7.351 1.00 0.00 N ATOM 229 CA GLY A 19 3.409 -5.115 -7.230 1.00 0.00 C ATOM 230 C GLY A 19 2.366 -4.978 -6.139 1.00 0.00 C ATOM 231 O GLY A 19 1.772 -5.968 -5.710 1.00 0.00 O ATOM 0 H GLY A 19 3.739 -3.071 -7.556 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.912 -5.304 -8.182 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.038 -5.980 -7.021 1.00 0.00 H new ATOM 235 N LYS A 20 2.142 -3.749 -5.688 1.00 0.00 N ATOM 236 CA LYS A 20 1.163 -3.485 -4.639 1.00 0.00 C ATOM 237 C LYS A 20 -0.250 -3.448 -5.211 1.00 0.00 C ATOM 238 O LYS A 20 -0.506 -2.786 -6.218 1.00 0.00 O ATOM 239 CB LYS A 20 1.477 -2.159 -3.942 1.00 0.00 C ATOM 240 CG LYS A 20 2.488 -2.289 -2.816 1.00 0.00 C ATOM 241 CD LYS A 20 2.407 -1.114 -1.856 1.00 0.00 C ATOM 242 CE LYS A 20 1.351 -1.342 -0.785 1.00 0.00 C ATOM 243 NZ LYS A 20 1.848 -2.226 0.305 1.00 0.00 N ATOM 0 H LYS A 20 2.625 -2.919 -6.032 1.00 0.00 H new ATOM 0 HA LYS A 20 1.221 -4.294 -3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.856 -1.451 -4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.553 -1.740 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.311 -3.217 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.493 -2.350 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.378 -0.960 -1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.174 -0.205 -2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.047 -0.383 -0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.465 -1.787 -1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.099 -2.357 1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.114 -3.150 -0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.678 -1.790 0.754 1.00 0.00 H new ATOM 257 N SER A 21 -1.165 -4.162 -4.563 1.00 0.00 N ATOM 258 CA SER A 21 -2.553 -4.213 -5.009 1.00 0.00 C ATOM 259 C SER A 21 -3.449 -3.388 -4.090 1.00 0.00 C ATOM 260 O SER A 21 -3.178 -3.253 -2.897 1.00 0.00 O ATOM 261 CB SER A 21 -3.043 -5.661 -5.054 1.00 0.00 C ATOM 262 OG SER A 21 -3.199 -6.187 -3.748 1.00 0.00 O ATOM 0 H SER A 21 -0.970 -4.713 -3.727 1.00 0.00 H new ATOM 0 HA SER A 21 -2.603 -3.789 -6.012 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.994 -5.710 -5.585 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.333 -6.271 -5.613 1.00 0.00 H new ATOM 0 HG SER A 21 -3.515 -7.113 -3.804 1.00 0.00 H new ATOM 268 N PHE A 22 -4.518 -2.838 -4.655 1.00 0.00 N ATOM 269 CA PHE A 22 -5.456 -2.025 -3.888 1.00 0.00 C ATOM 270 C PHE A 22 -6.896 -2.433 -4.182 1.00 0.00 C ATOM 271 O PHE A 22 -7.162 -3.169 -5.133 1.00 0.00 O ATOM 272 CB PHE A 22 -5.258 -0.542 -4.209 1.00 0.00 C ATOM 273 CG PHE A 22 -3.873 -0.044 -3.912 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.807 -0.396 -4.724 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.636 0.776 -2.821 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.530 0.061 -4.455 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.362 1.236 -2.546 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.308 0.877 -3.363 1.00 0.00 C ATOM 0 H PHE A 22 -4.757 -2.940 -5.641 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.260 -2.190 -2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.477 -0.374 -5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.977 0.044 -3.637 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.976 -1.035 -5.578 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.456 1.059 -2.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.708 -0.219 -5.097 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.191 1.876 -1.693 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.312 1.234 -3.148 1.00 0.00 H new ATOM 288 N ILE A 23 -7.821 -1.951 -3.359 1.00 0.00 N ATOM 289 CA ILE A 23 -9.234 -2.265 -3.531 1.00 0.00 C ATOM 290 C ILE A 23 -9.897 -1.299 -4.507 1.00 0.00 C ATOM 291 O ILE A 23 -10.652 -1.712 -5.387 1.00 0.00 O ATOM 292 CB ILE A 23 -9.988 -2.218 -2.188 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.367 -3.202 -1.195 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.463 -2.528 -2.398 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.708 -2.900 0.247 1.00 0.00 C ATOM 0 H ILE A 23 -7.617 -1.342 -2.567 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.286 -3.277 -3.933 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.903 -1.213 -1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.704 -4.210 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.284 -3.191 -1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.982 -2.491 -1.440 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.897 -1.792 -3.075 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.568 -3.523 -2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.234 -3.637 0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.347 -1.905 0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.789 -2.940 0.381 1.00 0.00 H new ATOM 307 N GLN A 24 -9.608 -0.012 -4.346 1.00 0.00 N ATOM 308 CA GLN A 24 -10.175 1.013 -5.215 1.00 0.00 C ATOM 309 C GLN A 24 -9.123 1.554 -6.177 1.00 0.00 C ATOM 310 O GLN A 24 -7.976 1.783 -5.794 1.00 0.00 O ATOM 311 CB GLN A 24 -10.756 2.155 -4.380 1.00 0.00 C ATOM 312 CG GLN A 24 -12.077 1.810 -3.712 1.00 0.00 C ATOM 313 CD GLN A 24 -13.267 2.020 -4.628 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.933 3.054 -4.572 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.539 1.038 -5.479 1.00 0.00 N ATOM 0 H GLN A 24 -8.985 0.346 -3.622 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.974 0.557 -5.799 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.034 2.437 -3.614 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.899 3.026 -5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.054 0.770 -3.385 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.199 2.422 -2.818 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.960 0.198 -5.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.327 1.123 -6.121 1.00 0.00 H new ATOM 324 N SER A 25 -9.522 1.756 -7.429 1.00 0.00 N ATOM 325 CA SER A 25 -8.612 2.267 -8.448 1.00 0.00 C ATOM 326 C SER A 25 -7.911 3.532 -7.965 1.00 0.00 C ATOM 327 O SER A 25 -6.685 3.631 -8.009 1.00 0.00 O ATOM 328 CB SER A 25 -9.373 2.555 -9.744 1.00 0.00 C ATOM 329 OG SER A 25 -10.325 3.588 -9.557 1.00 0.00 O ATOM 0 H SER A 25 -10.469 1.574 -7.762 1.00 0.00 H new ATOM 0 HA SER A 25 -7.857 1.505 -8.640 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.670 2.841 -10.526 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.876 1.649 -10.083 1.00 0.00 H new ATOM 0 HG SER A 25 -10.797 3.755 -10.400 1.00 0.00 H new ATOM 335 N ALA A 26 -8.698 4.498 -7.504 1.00 0.00 N ATOM 336 CA ALA A 26 -8.154 5.757 -7.010 1.00 0.00 C ATOM 337 C ALA A 26 -6.905 5.523 -6.168 1.00 0.00 C ATOM 338 O ALA A 26 -5.910 6.236 -6.303 1.00 0.00 O ATOM 339 CB ALA A 26 -9.204 6.506 -6.203 1.00 0.00 C ATOM 0 H ALA A 26 -9.715 4.433 -7.462 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.872 6.364 -7.870 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.784 7.444 -5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.067 6.715 -6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.514 5.896 -5.355 1.00 0.00 H new ATOM 345 N HIS A 27 -6.963 4.520 -5.298 1.00 0.00 N ATOM 346 CA HIS A 27 -5.835 4.191 -4.433 1.00 0.00 C ATOM 347 C HIS A 27 -4.590 3.881 -5.258 1.00 0.00 C ATOM 348 O HIS A 27 -3.510 4.413 -4.996 1.00 0.00 O ATOM 349 CB HIS A 27 -6.180 2.999 -3.540 1.00 0.00 C ATOM 350 CG HIS A 27 -7.276 3.282 -2.559 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.060 2.295 -2.000 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.715 4.451 -2.036 1.00 0.00 C ATOM 353 CE1 HIS A 27 -8.935 2.844 -1.177 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.747 4.151 -1.181 1.00 0.00 N ATOM 0 H HIS A 27 -7.779 3.921 -5.173 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.626 5.057 -3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.474 2.158 -4.168 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.287 2.693 -2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.326 5.435 -2.251 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.678 2.314 -0.599 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.282 4.828 -0.637 1.00 0.00 H new ATOM 362 N LEU A 28 -4.747 3.017 -6.255 1.00 0.00 N ATOM 363 CA LEU A 28 -3.635 2.635 -7.118 1.00 0.00 C ATOM 364 C LEU A 28 -3.203 3.803 -7.999 1.00 0.00 C ATOM 365 O LEU A 28 -2.041 4.211 -7.978 1.00 0.00 O ATOM 366 CB LEU A 28 -4.029 1.442 -7.991 1.00 0.00 C ATOM 367 CG LEU A 28 -2.939 0.898 -8.916 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.774 0.352 -8.105 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.504 -0.177 -9.832 1.00 0.00 C ATOM 0 H LEU A 28 -5.633 2.568 -6.486 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.795 2.352 -6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.361 0.634 -7.339 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.885 1.731 -8.601 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.572 1.717 -9.534 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.008 -0.031 -8.780 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.352 1.149 -7.492 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.125 -0.454 -7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.714 -0.552 -10.483 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.899 -0.996 -9.231 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.304 0.246 -10.439 1.00 0.00 H new ATOM 381 N ILE A 29 -4.145 4.337 -8.768 1.00 0.00 N ATOM 382 CA ILE A 29 -3.862 5.461 -9.653 1.00 0.00 C ATOM 383 C ILE A 29 -2.972 6.491 -8.965 1.00 0.00 C ATOM 384 O ILE A 29 -2.133 7.125 -9.605 1.00 0.00 O ATOM 385 CB ILE A 29 -5.157 6.149 -10.121 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.035 5.162 -10.892 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.832 7.362 -10.981 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.446 5.658 -11.119 1.00 0.00 C ATOM 0 H ILE A 29 -5.111 4.010 -8.797 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.342 5.056 -10.521 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.708 6.488 -9.244 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.572 4.953 -11.857 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.073 4.219 -10.346 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.758 7.838 -11.304 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.243 8.072 -10.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.262 7.046 -11.855 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.011 4.907 -11.671 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.927 5.840 -10.158 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.418 6.585 -11.692 1.00 0.00 H new ATOM 400 N GLN A 30 -3.159 6.649 -7.659 1.00 0.00 N ATOM 401 CA GLN A 30 -2.372 7.602 -6.885 1.00 0.00 C ATOM 402 C GLN A 30 -1.054 6.980 -6.435 1.00 0.00 C ATOM 403 O GLN A 30 0.001 7.609 -6.518 1.00 0.00 O ATOM 404 CB GLN A 30 -3.165 8.081 -5.668 1.00 0.00 C ATOM 405 CG GLN A 30 -4.292 9.041 -6.016 1.00 0.00 C ATOM 406 CD GLN A 30 -3.794 10.307 -6.685 1.00 0.00 C ATOM 407 OE1 GLN A 30 -3.103 11.118 -6.068 1.00 0.00 O ATOM 408 NE2 GLN A 30 -4.144 10.483 -7.953 1.00 0.00 N ATOM 0 H GLN A 30 -3.848 6.130 -7.115 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.150 8.456 -7.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.582 7.216 -5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.485 8.570 -4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.000 8.540 -6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.834 9.304 -5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.718 9.785 -8.425 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.839 11.317 -8.455 1.00 0.00 H new ATOM 417 N HIS A 31 -1.122 5.741 -5.959 1.00 0.00 N ATOM 418 CA HIS A 31 0.066 5.034 -5.495 1.00 0.00 C ATOM 419 C HIS A 31 1.127 4.979 -6.590 1.00 0.00 C ATOM 420 O HIS A 31 2.310 5.201 -6.332 1.00 0.00 O ATOM 421 CB HIS A 31 -0.298 3.617 -5.051 1.00 0.00 C ATOM 422 CG HIS A 31 0.862 2.671 -5.055 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.615 2.397 -3.933 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.398 1.931 -6.055 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.564 1.531 -4.241 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.454 1.232 -5.523 1.00 0.00 N ATOM 0 H HIS A 31 -1.987 5.206 -5.884 1.00 0.00 H new ATOM 0 HA HIS A 31 0.474 5.580 -4.644 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.720 3.657 -4.047 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.076 3.228 -5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.058 1.897 -7.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.304 1.135 -3.561 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.056 0.587 -6.035 1.00 0.00 H new ATOM 434 N GLN A 32 0.695 4.682 -7.812 1.00 0.00 N ATOM 435 CA GLN A 32 1.609 4.597 -8.945 1.00 0.00 C ATOM 436 C GLN A 32 2.494 5.836 -9.025 1.00 0.00 C ATOM 437 O GLN A 32 3.548 5.818 -9.661 1.00 0.00 O ATOM 438 CB GLN A 32 0.825 4.430 -10.248 1.00 0.00 C ATOM 439 CG GLN A 32 0.378 3.001 -10.511 1.00 0.00 C ATOM 440 CD GLN A 32 -0.358 2.852 -11.828 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.787 3.839 -12.427 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.507 1.615 -12.286 1.00 0.00 N ATOM 0 H GLN A 32 -0.281 4.496 -8.042 1.00 0.00 H new ATOM 0 HA GLN A 32 2.248 3.726 -8.800 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.052 5.077 -10.220 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.443 4.767 -11.080 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.249 2.346 -10.510 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.269 2.672 -9.698 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.135 0.827 -11.756 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.993 1.453 -13.168 1.00 0.00 H new ATOM 451 N ARG A 33 2.058 6.911 -8.376 1.00 0.00 N ATOM 452 CA ARG A 33 2.810 8.160 -8.376 1.00 0.00 C ATOM 453 C ARG A 33 4.144 7.991 -7.654 1.00 0.00 C ATOM 454 O ARG A 33 5.142 8.611 -8.022 1.00 0.00 O ATOM 455 CB ARG A 33 1.995 9.271 -7.711 1.00 0.00 C ATOM 456 CG ARG A 33 0.717 9.618 -8.456 1.00 0.00 C ATOM 457 CD ARG A 33 -0.022 10.769 -7.790 1.00 0.00 C ATOM 458 NE ARG A 33 0.512 12.067 -8.192 1.00 0.00 N ATOM 459 CZ ARG A 33 0.218 12.657 -9.346 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.600 12.067 -10.206 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.743 13.840 -9.640 1.00 0.00 N ATOM 0 H ARG A 33 1.188 6.942 -7.844 1.00 0.00 H new ATOM 0 HA ARG A 33 3.009 8.435 -9.412 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.742 8.966 -6.695 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.613 10.165 -7.631 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.956 9.885 -9.485 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.069 8.743 -8.496 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.080 10.717 -8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.049 10.667 -6.707 1.00 0.00 H new ATOM 0 HE ARG A 33 1.145 12.547 -7.552 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.005 11.158 -9.983 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.824 12.522 -11.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.373 14.297 -8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.517 14.292 -10.526 1.00 0.00 H new ATOM 475 N ILE A 34 4.152 7.150 -6.626 1.00 0.00 N ATOM 476 CA ILE A 34 5.362 6.900 -5.853 1.00 0.00 C ATOM 477 C ILE A 34 6.504 6.442 -6.754 1.00 0.00 C ATOM 478 O ILE A 34 7.667 6.445 -6.350 1.00 0.00 O ATOM 479 CB ILE A 34 5.125 5.838 -4.763 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.134 4.436 -5.376 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.810 6.100 -4.046 1.00 0.00 C ATOM 482 CD1 ILE A 34 4.949 3.332 -4.360 1.00 0.00 C ATOM 0 H ILE A 34 3.334 6.630 -6.309 1.00 0.00 H new ATOM 0 HA ILE A 34 5.633 7.842 -5.377 1.00 0.00 H new ATOM 0 HB ILE A 34 5.933 5.900 -4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.342 4.369 -6.122 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.078 4.283 -5.899 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.657 5.341 -3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.839 7.085 -3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.990 6.061 -4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.966 2.366 -4.865 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.755 3.373 -3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.992 3.460 -3.854 1.00 0.00 H new ATOM 494 N HIS A 35 6.164 6.050 -7.978 1.00 0.00 N ATOM 495 CA HIS A 35 7.162 5.591 -8.938 1.00 0.00 C ATOM 496 C HIS A 35 7.290 6.572 -10.099 1.00 0.00 C ATOM 497 O HIS A 35 8.391 6.837 -10.584 1.00 0.00 O ATOM 498 CB HIS A 35 6.792 4.204 -9.466 1.00 0.00 C ATOM 499 CG HIS A 35 6.504 3.209 -8.384 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.443 2.817 -7.453 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.374 2.527 -8.087 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.902 1.935 -6.632 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.647 1.741 -6.994 1.00 0.00 N ATOM 0 H HIS A 35 5.206 6.041 -8.328 1.00 0.00 H new ATOM 0 HA HIS A 35 8.123 5.533 -8.427 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.917 4.291 -10.111 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.608 3.830 -10.085 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.432 2.589 -8.612 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.402 1.454 -5.804 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.988 1.111 -6.537 1.00 0.00 H new