USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 17:sc= 0.349 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.39 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.32 K(o=-10,f=-16) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.81! C(o=-10!,f=-16!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -2.08 F(o=-4!,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.017) 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 :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 25 SER OG : rot -176:sc= -0.272 USER MOD Single : A 27 HIS : no HD1:sc= -0.0108 X(o=-0.011,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.121 -8.288 -6.215 1.00 0.00 N ATOM 103 CA ARG A 11 -7.692 -6.963 -6.427 1.00 0.00 C ATOM 104 C ARG A 11 -7.664 -6.590 -7.907 1.00 0.00 C ATOM 105 O ARG A 11 -6.732 -6.923 -8.639 1.00 0.00 O ATOM 106 CB ARG A 11 -6.928 -5.918 -5.612 1.00 0.00 C ATOM 107 CG ARG A 11 -7.263 -5.938 -4.130 1.00 0.00 C ATOM 108 CD ARG A 11 -6.123 -5.379 -3.293 1.00 0.00 C ATOM 109 NE ARG A 11 -6.256 -5.730 -1.882 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.662 -5.061 -0.899 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.899 -4.012 -1.173 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.832 -5.442 0.360 1.00 0.00 N ATOM 0 HA ARG A 11 -8.730 -6.985 -6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.858 -6.084 -5.736 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.146 -4.928 -6.012 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.166 -5.354 -3.952 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.477 -6.960 -3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.175 -5.759 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.096 -4.294 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.836 -6.532 -1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.767 -3.716 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.444 -3.501 -0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.419 -6.249 0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.376 -4.929 1.114 1.00 0.00 H new ATOM 126 N PRO A 12 -8.710 -5.882 -8.358 1.00 0.00 N ATOM 127 CA PRO A 12 -8.828 -5.448 -9.754 1.00 0.00 C ATOM 128 C PRO A 12 -7.815 -4.366 -10.112 1.00 0.00 C ATOM 129 O PRO A 12 -7.772 -3.895 -11.249 1.00 0.00 O ATOM 130 CB PRO A 12 -10.253 -4.894 -9.833 1.00 0.00 C ATOM 131 CG PRO A 12 -10.577 -4.481 -8.438 1.00 0.00 C ATOM 132 CD PRO A 12 -9.856 -5.450 -7.542 1.00 0.00 C ATOM 0 HA PRO A 12 -8.633 -6.262 -10.452 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.312 -4.050 -10.520 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.952 -5.648 -10.195 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.252 -3.458 -8.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.652 -4.512 -8.261 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.533 -4.976 -6.615 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.492 -6.291 -7.265 1.00 0.00 H new ATOM 140 N HIS A 13 -7.002 -3.976 -9.136 1.00 0.00 N ATOM 141 CA HIS A 13 -5.988 -2.949 -9.350 1.00 0.00 C ATOM 142 C HIS A 13 -4.658 -3.361 -8.726 1.00 0.00 C ATOM 143 O HIS A 13 -4.517 -3.394 -7.504 1.00 0.00 O ATOM 144 CB HIS A 13 -6.450 -1.616 -8.761 1.00 0.00 C ATOM 145 CG HIS A 13 -7.878 -1.288 -9.068 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.959 -1.195 -8.259 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.330 -1.011 -10.341 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.033 -0.866 -9.049 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.626 -0.760 -10.301 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.025 -4.355 -8.189 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.845 -2.833 -10.424 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.316 -1.640 -7.680 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.812 -0.819 -9.143 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -8.973 -1.342 -7.250 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.719 -1.001 -11.232 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.045 -0.718 -8.703 1.00 0.00 H new ATOM 157 N LYS A 14 -3.685 -3.676 -9.575 1.00 0.00 N ATOM 158 CA LYS A 14 -2.365 -4.085 -9.108 1.00 0.00 C ATOM 159 C LYS A 14 -1.277 -3.203 -9.711 1.00 0.00 C ATOM 160 O LYS A 14 -1.317 -2.874 -10.897 1.00 0.00 O ATOM 161 CB LYS A 14 -2.107 -5.550 -9.467 1.00 0.00 C ATOM 162 CG LYS A 14 -0.677 -5.996 -9.214 1.00 0.00 C ATOM 163 CD LYS A 14 -0.279 -7.142 -10.129 1.00 0.00 C ATOM 164 CE LYS A 14 1.213 -7.126 -10.425 1.00 0.00 C ATOM 165 NZ LYS A 14 1.728 -8.486 -10.747 1.00 0.00 N ATOM 0 H LYS A 14 -3.786 -3.656 -10.590 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.339 -3.973 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.783 -6.181 -8.890 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.346 -5.705 -10.519 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.000 -5.155 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.570 -6.306 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.549 -8.090 -9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.837 -7.074 -11.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.410 -6.455 -11.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.750 -6.728 -9.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.748 -8.434 -10.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.563 -9.120 -9.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.233 -8.855 -11.584 1.00 0.00 H new ATOM 179 N CYS A 15 -0.304 -2.825 -8.888 1.00 0.00 N ATOM 180 CA CYS A 15 0.796 -1.982 -9.340 1.00 0.00 C ATOM 181 C CYS A 15 1.804 -2.792 -10.151 1.00 0.00 C ATOM 182 O CYS A 15 2.330 -3.799 -9.678 1.00 0.00 O ATOM 183 CB CYS A 15 1.492 -1.332 -8.144 1.00 0.00 C ATOM 184 SG CYS A 15 2.647 0.004 -8.592 1.00 0.00 S ATOM 0 H CYS A 15 -0.255 -3.090 -7.904 1.00 0.00 H new ATOM 0 HA CYS A 15 0.384 -1.202 -9.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.735 -0.932 -7.470 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.036 -2.099 -7.593 1.00 0.00 H new ATOM 0 HG CYS A 15 2.403 0.400 -9.806 1.00 0.00 H new ATOM 189 N ASN A 16 2.068 -2.344 -11.374 1.00 0.00 N ATOM 190 CA ASN A 16 3.012 -3.027 -12.251 1.00 0.00 C ATOM 191 C ASN A 16 4.420 -2.464 -12.078 1.00 0.00 C ATOM 192 O ASN A 16 5.309 -2.733 -12.884 1.00 0.00 O ATOM 193 CB ASN A 16 2.573 -2.894 -13.711 1.00 0.00 C ATOM 194 CG ASN A 16 1.650 -4.017 -14.142 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.658 -4.311 -13.475 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.974 -4.652 -15.262 1.00 0.00 N ATOM 0 H ASN A 16 1.642 -1.511 -11.780 1.00 0.00 H new ATOM 0 HA ASN A 16 3.025 -4.082 -11.978 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.067 -1.938 -13.850 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.454 -2.885 -14.353 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.391 -5.417 -15.601 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.806 -4.375 -15.783 1.00 0.00 H new ATOM 203 N GLU A 17 4.612 -1.681 -11.021 1.00 0.00 N ATOM 204 CA GLU A 17 5.912 -1.080 -10.743 1.00 0.00 C ATOM 205 C GLU A 17 6.605 -1.794 -9.586 1.00 0.00 C ATOM 206 O GLU A 17 7.815 -2.017 -9.615 1.00 0.00 O ATOM 207 CB GLU A 17 5.751 0.406 -10.417 1.00 0.00 C ATOM 208 CG GLU A 17 5.211 1.228 -11.575 1.00 0.00 C ATOM 209 CD GLU A 17 3.761 0.914 -11.887 1.00 0.00 C ATOM 210 OE1 GLU A 17 2.879 1.369 -11.129 1.00 0.00 O ATOM 211 OE2 GLU A 17 3.508 0.214 -12.890 1.00 0.00 O ATOM 0 H GLU A 17 3.885 -1.448 -10.344 1.00 0.00 H new ATOM 0 HA GLU A 17 6.531 -1.184 -11.634 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.081 0.512 -9.564 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.717 0.810 -10.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.307 2.288 -11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.818 1.043 -12.461 1.00 0.00 H new ATOM 218 N CYS A 18 5.829 -2.149 -8.567 1.00 0.00 N ATOM 219 CA CYS A 18 6.366 -2.837 -7.399 1.00 0.00 C ATOM 220 C CYS A 18 5.590 -4.121 -7.120 1.00 0.00 C ATOM 221 O CYS A 18 6.172 -5.145 -6.763 1.00 0.00 O ATOM 222 CB CYS A 18 6.316 -1.921 -6.175 1.00 0.00 C ATOM 223 SG CYS A 18 4.632 -1.437 -5.677 1.00 0.00 S ATOM 0 H CYS A 18 4.825 -1.971 -8.527 1.00 0.00 H new ATOM 0 HA CYS A 18 7.404 -3.099 -7.607 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.800 -2.424 -5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.894 -1.021 -6.384 1.00 0.00 H new ATOM 0 HG CYS A 18 3.992 -0.971 -6.708 1.00 0.00 H new ATOM 228 N GLY A 19 4.272 -4.058 -7.284 1.00 0.00 N ATOM 229 CA GLY A 19 3.439 -5.221 -7.045 1.00 0.00 C ATOM 230 C GLY A 19 2.383 -4.971 -5.987 1.00 0.00 C ATOM 231 O GLY A 19 1.760 -5.907 -5.487 1.00 0.00 O ATOM 0 H GLY A 19 3.767 -3.222 -7.578 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.954 -5.514 -7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.067 -6.057 -6.736 1.00 0.00 H new ATOM 235 N LYS A 20 2.182 -3.703 -5.643 1.00 0.00 N ATOM 236 CA LYS A 20 1.194 -3.331 -4.637 1.00 0.00 C ATOM 237 C LYS A 20 -0.180 -3.135 -5.269 1.00 0.00 C ATOM 238 O LYS A 20 -0.330 -2.378 -6.228 1.00 0.00 O ATOM 239 CB LYS A 20 1.625 -2.049 -3.920 1.00 0.00 C ATOM 240 CG LYS A 20 2.524 -2.295 -2.721 1.00 0.00 C ATOM 241 CD LYS A 20 2.625 -1.063 -1.838 1.00 0.00 C ATOM 242 CE LYS A 20 3.036 -1.426 -0.419 1.00 0.00 C ATOM 243 NZ LYS A 20 2.641 -0.376 0.559 1.00 0.00 N ATOM 0 H LYS A 20 2.690 -2.916 -6.046 1.00 0.00 H new ATOM 0 HA LYS A 20 1.128 -4.142 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.146 -1.405 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.736 -1.510 -3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.135 -3.130 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.519 -2.581 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.351 -0.369 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.665 -0.548 -1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.576 -2.374 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.116 -1.571 -0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.939 -0.661 1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.099 0.523 0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.608 -0.255 0.540 1.00 0.00 H new ATOM 257 N SER A 21 -1.180 -3.821 -4.725 1.00 0.00 N ATOM 258 CA SER A 21 -2.542 -3.724 -5.237 1.00 0.00 C ATOM 259 C SER A 21 -3.440 -2.977 -4.256 1.00 0.00 C ATOM 260 O SER A 21 -3.104 -2.825 -3.081 1.00 0.00 O ATOM 261 CB SER A 21 -3.109 -5.120 -5.504 1.00 0.00 C ATOM 262 OG SER A 21 -2.157 -5.941 -6.158 1.00 0.00 O ATOM 0 H SER A 21 -1.073 -4.450 -3.929 1.00 0.00 H new ATOM 0 HA SER A 21 -2.513 -3.166 -6.173 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.406 -5.582 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.007 -5.040 -6.117 1.00 0.00 H new ATOM 0 HG SER A 21 -2.543 -6.828 -6.316 1.00 0.00 H new ATOM 268 N PHE A 22 -4.583 -2.511 -4.747 1.00 0.00 N ATOM 269 CA PHE A 22 -5.531 -1.778 -3.915 1.00 0.00 C ATOM 270 C PHE A 22 -6.967 -2.159 -4.262 1.00 0.00 C ATOM 271 O PHE A 22 -7.260 -2.557 -5.390 1.00 0.00 O ATOM 272 CB PHE A 22 -5.335 -0.271 -4.090 1.00 0.00 C ATOM 273 CG PHE A 22 -3.911 0.174 -3.908 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.930 -0.219 -4.804 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.555 0.984 -2.842 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.619 0.189 -4.641 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.246 1.394 -2.674 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.277 0.996 -3.573 1.00 0.00 C ATOM 0 H PHE A 22 -4.876 -2.628 -5.717 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.345 -2.044 -2.874 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.673 0.018 -5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.966 0.255 -3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.192 -0.851 -5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.308 1.298 -2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.864 -0.123 -5.347 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.981 2.026 -1.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.254 1.315 -3.442 1.00 0.00 H new ATOM 288 N ILE A 23 -7.858 -2.035 -3.284 1.00 0.00 N ATOM 289 CA ILE A 23 -9.263 -2.365 -3.485 1.00 0.00 C ATOM 290 C ILE A 23 -9.875 -1.513 -4.592 1.00 0.00 C ATOM 291 O ILE A 23 -10.466 -2.037 -5.536 1.00 0.00 O ATOM 292 CB ILE A 23 -10.078 -2.170 -2.193 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.499 -3.027 -1.065 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.540 -2.516 -2.431 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.704 -2.434 0.311 1.00 0.00 C ATOM 0 H ILE A 23 -7.632 -1.708 -2.345 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.302 -3.415 -3.774 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.017 -1.123 -1.897 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.958 -4.015 -1.098 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.432 -3.166 -1.237 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.103 -2.373 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.946 -1.868 -3.208 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.621 -3.556 -2.748 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.269 -3.095 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.221 -1.458 0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.771 -2.321 0.503 1.00 0.00 H new ATOM 307 N GLN A 24 -9.728 -0.198 -4.469 1.00 0.00 N ATOM 308 CA GLN A 24 -10.266 0.726 -5.460 1.00 0.00 C ATOM 309 C GLN A 24 -9.153 1.297 -6.332 1.00 0.00 C ATOM 310 O GLN A 24 -7.997 1.365 -5.915 1.00 0.00 O ATOM 311 CB GLN A 24 -11.024 1.862 -4.770 1.00 0.00 C ATOM 312 CG GLN A 24 -12.396 1.456 -4.259 1.00 0.00 C ATOM 313 CD GLN A 24 -13.464 1.527 -5.332 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.495 0.525 -6.204 1.00 0.00 O flip ATOM 315 NE2 GLN A 24 -14.253 2.471 -5.378 1.00 0.00 N flip ATOM 0 H GLN A 24 -9.241 0.251 -3.693 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.956 0.174 -6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.429 2.230 -3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.137 2.690 -5.470 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.347 0.440 -3.867 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.677 2.105 -3.429 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.193 3.220 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.966 2.504 -6.106 1.00 0.00 H new ATOM 324 N SER A 25 -9.510 1.706 -7.546 1.00 0.00 N ATOM 325 CA SER A 25 -8.540 2.267 -8.479 1.00 0.00 C ATOM 326 C SER A 25 -7.910 3.536 -7.910 1.00 0.00 C ATOM 327 O SER A 25 -6.688 3.655 -7.834 1.00 0.00 O ATOM 328 CB SER A 25 -9.209 2.573 -9.820 1.00 0.00 C ATOM 329 OG SER A 25 -8.342 3.307 -10.667 1.00 0.00 O ATOM 0 H SER A 25 -10.463 1.659 -7.906 1.00 0.00 H new ATOM 0 HA SER A 25 -7.753 1.529 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.496 1.641 -10.308 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.125 3.140 -9.652 1.00 0.00 H new ATOM 0 HG SER A 25 -8.814 3.544 -11.492 1.00 0.00 H new ATOM 335 N ALA A 26 -8.756 4.481 -7.513 1.00 0.00 N ATOM 336 CA ALA A 26 -8.283 5.740 -6.949 1.00 0.00 C ATOM 337 C ALA A 26 -7.083 5.517 -6.036 1.00 0.00 C ATOM 338 O ALA A 26 -6.108 6.267 -6.082 1.00 0.00 O ATOM 339 CB ALA A 26 -9.406 6.432 -6.189 1.00 0.00 C ATOM 0 H ALA A 26 -9.771 4.399 -7.571 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.966 6.381 -7.771 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.039 7.370 -5.773 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.234 6.635 -6.868 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.750 5.787 -5.381 1.00 0.00 H new ATOM 345 N HIS A 27 -7.160 4.481 -5.207 1.00 0.00 N ATOM 346 CA HIS A 27 -6.079 4.159 -4.282 1.00 0.00 C ATOM 347 C HIS A 27 -4.788 3.861 -5.039 1.00 0.00 C ATOM 348 O HIS A 27 -3.700 4.247 -4.608 1.00 0.00 O ATOM 349 CB HIS A 27 -6.462 2.961 -3.413 1.00 0.00 C ATOM 350 CG HIS A 27 -7.587 3.244 -2.466 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.360 2.253 -1.898 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.068 4.415 -1.986 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.269 2.803 -1.112 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.112 4.114 -1.147 1.00 0.00 N ATOM 0 H HIS A 27 -7.960 3.850 -5.157 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.913 5.025 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.742 2.129 -4.059 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.589 2.642 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.699 5.403 -2.220 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.014 2.271 -0.539 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.675 4.792 -0.634 1.00 0.00 H new ATOM 362 N LEU A 28 -4.915 3.172 -6.168 1.00 0.00 N ATOM 363 CA LEU A 28 -3.758 2.822 -6.984 1.00 0.00 C ATOM 364 C LEU A 28 -3.273 4.025 -7.786 1.00 0.00 C ATOM 365 O LEU A 28 -2.108 4.414 -7.698 1.00 0.00 O ATOM 366 CB LEU A 28 -4.106 1.671 -7.930 1.00 0.00 C ATOM 367 CG LEU A 28 -3.014 1.259 -8.917 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.814 0.689 -8.178 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.554 0.250 -9.920 1.00 0.00 C ATOM 0 H LEU A 28 -5.807 2.845 -6.539 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.956 2.506 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.371 0.801 -7.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.994 1.950 -8.497 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.691 2.146 -9.462 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.047 0.401 -8.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.412 1.443 -7.501 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.121 -0.186 -7.606 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.763 -0.032 -10.615 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.905 -0.636 -9.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.381 0.694 -10.473 1.00 0.00 H new ATOM 381 N ILE A 29 -4.174 4.612 -8.567 1.00 0.00 N ATOM 382 CA ILE A 29 -3.839 5.773 -9.382 1.00 0.00 C ATOM 383 C ILE A 29 -2.926 6.731 -8.624 1.00 0.00 C ATOM 384 O ILE A 29 -2.063 7.379 -9.216 1.00 0.00 O ATOM 385 CB ILE A 29 -5.103 6.531 -9.828 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.991 5.626 -10.684 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.722 7.788 -10.596 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.370 6.197 -10.936 1.00 0.00 C ATOM 0 H ILE A 29 -5.142 4.302 -8.652 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.319 5.400 -10.264 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.665 6.826 -8.942 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.500 5.448 -11.641 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.091 4.658 -10.192 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.626 8.314 -10.905 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.125 8.438 -9.957 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.142 7.514 -11.477 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.945 5.503 -11.549 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.880 6.349 -9.985 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.279 7.151 -11.456 1.00 0.00 H new ATOM 400 N GLN A 30 -3.121 6.812 -7.312 1.00 0.00 N ATOM 401 CA GLN A 30 -2.314 7.690 -6.473 1.00 0.00 C ATOM 402 C GLN A 30 -0.970 7.047 -6.146 1.00 0.00 C ATOM 403 O GLN A 30 0.070 7.705 -6.182 1.00 0.00 O ATOM 404 CB GLN A 30 -3.061 8.024 -5.180 1.00 0.00 C ATOM 405 CG GLN A 30 -4.070 9.150 -5.334 1.00 0.00 C ATOM 406 CD GLN A 30 -4.345 9.870 -4.029 1.00 0.00 C ATOM 407 OE1 GLN A 30 -3.619 10.790 -3.649 1.00 0.00 O ATOM 408 NE2 GLN A 30 -5.397 9.455 -3.333 1.00 0.00 N ATOM 0 H GLN A 30 -3.830 6.281 -6.807 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.130 8.611 -7.026 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.577 7.131 -4.827 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.337 8.298 -4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.701 9.866 -6.068 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.004 8.745 -5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.972 8.689 -3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.631 9.902 -2.446 1.00 0.00 H new ATOM 417 N HIS A 31 -0.999 5.757 -5.828 1.00 0.00 N ATOM 418 CA HIS A 31 0.217 5.024 -5.495 1.00 0.00 C ATOM 419 C HIS A 31 1.184 5.012 -6.675 1.00 0.00 C ATOM 420 O HIS A 31 2.340 5.414 -6.546 1.00 0.00 O ATOM 421 CB HIS A 31 -0.122 3.591 -5.084 1.00 0.00 C ATOM 422 CG HIS A 31 1.064 2.676 -5.066 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.876 2.517 -3.963 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.573 1.868 -6.026 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.833 1.652 -4.245 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.672 1.243 -5.490 1.00 0.00 N ATOM 0 H HIS A 31 -1.851 5.198 -5.794 1.00 0.00 H new ATOM 0 HA HIS A 31 0.699 5.529 -4.658 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.576 3.604 -4.093 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.868 3.192 -5.771 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.756 2.993 -3.069 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.187 1.739 -7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.615 1.333 -3.572 1.00 0.00 H new ATOM 434 N GLN A 32 0.703 4.547 -7.824 1.00 0.00 N ATOM 435 CA GLN A 32 1.526 4.481 -9.025 1.00 0.00 C ATOM 436 C GLN A 32 2.431 5.704 -9.133 1.00 0.00 C ATOM 437 O GLN A 32 3.491 5.652 -9.758 1.00 0.00 O ATOM 438 CB GLN A 32 0.643 4.375 -10.269 1.00 0.00 C ATOM 439 CG GLN A 32 0.091 2.979 -10.506 1.00 0.00 C ATOM 440 CD GLN A 32 -0.679 2.869 -11.808 1.00 0.00 C ATOM 441 OE1 GLN A 32 -1.135 3.871 -12.360 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.829 1.647 -12.306 1.00 0.00 N ATOM 0 H GLN A 32 -0.252 4.211 -7.948 1.00 0.00 H new ATOM 0 HA GLN A 32 2.153 3.592 -8.956 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.188 5.074 -10.175 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.220 4.681 -11.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.913 2.264 -10.513 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.562 2.705 -9.678 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.435 0.844 -11.815 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.339 1.511 -13.179 1.00 0.00 H new ATOM 451 N ARG A 33 2.007 6.804 -8.520 1.00 0.00 N ATOM 452 CA ARG A 33 2.778 8.041 -8.548 1.00 0.00 C ATOM 453 C ARG A 33 4.166 7.830 -7.950 1.00 0.00 C ATOM 454 O ARG A 33 5.170 8.256 -8.521 1.00 0.00 O ATOM 455 CB ARG A 33 2.043 9.143 -7.783 1.00 0.00 C ATOM 456 CG ARG A 33 0.699 9.513 -8.388 1.00 0.00 C ATOM 457 CD ARG A 33 -0.082 10.451 -7.481 1.00 0.00 C ATOM 458 NE ARG A 33 0.376 11.833 -7.599 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.091 12.828 -6.853 1.00 0.00 C ATOM 460 NH1 ARG A 33 -1.025 12.595 -5.941 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.375 14.059 -7.020 1.00 0.00 N ATOM 0 H ARG A 33 1.133 6.864 -7.997 1.00 0.00 H new ATOM 0 HA ARG A 33 2.892 8.345 -9.588 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.891 8.819 -6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.673 10.032 -7.748 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.853 9.987 -9.357 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.117 8.608 -8.565 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.142 10.398 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.019 10.123 -6.447 1.00 0.00 H new ATOM 0 HE ARG A 33 1.094 12.046 -8.292 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.386 11.650 -5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.382 13.361 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.092 14.242 -7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.016 14.822 -6.447 1.00 0.00 H new ATOM 475 N ILE A 34 4.213 7.171 -6.797 1.00 0.00 N ATOM 476 CA ILE A 34 5.477 6.904 -6.122 1.00 0.00 C ATOM 477 C ILE A 34 6.491 6.286 -7.078 1.00 0.00 C ATOM 478 O ILE A 34 7.692 6.278 -6.807 1.00 0.00 O ATOM 479 CB ILE A 34 5.285 5.963 -4.918 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.984 4.541 -5.397 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.167 6.473 -4.021 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.531 3.467 -4.483 1.00 0.00 C ATOM 0 H ILE A 34 3.391 6.812 -6.311 1.00 0.00 H new ATOM 0 HA ILE A 34 5.853 7.863 -5.767 1.00 0.00 H new ATOM 0 HB ILE A 34 6.209 5.943 -4.340 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.905 4.417 -5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.403 4.406 -6.394 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.043 5.798 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.418 7.469 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.237 6.518 -4.588 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.280 2.485 -4.884 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.614 3.565 -4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.093 3.576 -3.491 1.00 0.00 H new ATOM 494 N HIS A 35 6.000 5.769 -8.200 1.00 0.00 N ATOM 495 CA HIS A 35 6.863 5.150 -9.200 1.00 0.00 C ATOM 496 C HIS A 35 6.920 5.997 -10.468 1.00 0.00 C ATOM 497 O HIS A 35 7.958 6.083 -11.124 1.00 0.00 O ATOM 498 CB HIS A 35 6.366 3.744 -9.533 1.00 0.00 C ATOM 499 CG HIS A 35 6.158 2.880 -8.328 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.189 2.465 -7.512 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.028 2.354 -7.800 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.703 1.720 -6.535 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.394 1.637 -6.687 1.00 0.00 N ATOM 0 H HIS A 35 5.009 5.766 -8.440 1.00 0.00 H new ATOM 0 HA HIS A 35 7.868 5.082 -8.785 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.427 3.820 -10.081 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.084 3.261 -10.196 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.025 2.475 -8.183 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.278 1.258 -5.747 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.758 1.124 -6.077 1.00 0.00 H new