USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 130:sc= -0.696 USER MOD Set 1.2: A 16 CYS SG : rot -62:sc= -1.4 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.77 X(o=-7.4,f=-7.7) USER MOD Set 1.4: A 30 GLN : amide:sc=-0.00937 X(o=-7.4,f=-7.4) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.53! C(o=-7.4!,f=-7.4!) USER MOD Single : A 14 ASN : amide:sc= -1.59 K(o=-1.6,f=0.00067!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot -81:sc= -0.261 USER MOD Single : A 27 SER OG : rot -74:sc= 1.11 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.341 -8.456 -0.662 1.00 0.00 N ATOM 111 CA PRO A 10 -8.984 -7.325 0.199 1.00 0.00 C ATOM 112 C PRO A 10 -7.713 -6.622 -0.263 1.00 0.00 C ATOM 113 O PRO A 10 -6.989 -7.127 -1.123 1.00 0.00 O ATOM 114 CB PRO A 10 -8.768 -7.975 1.568 1.00 0.00 C ATOM 115 CG PRO A 10 -8.400 -9.386 1.262 1.00 0.00 C ATOM 116 CD PRO A 10 -9.155 -9.750 0.014 1.00 0.00 C ATOM 0 HA PRO A 10 -9.753 -6.552 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.978 -7.472 2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.670 -7.924 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.325 -9.485 1.110 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.668 -10.047 2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.594 -10.450 -0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.109 -10.223 0.245 1.00 0.00 H new ATOM 124 N LEU A 11 -7.445 -5.454 0.311 1.00 0.00 N ATOM 125 CA LEU A 11 -6.259 -4.682 -0.042 1.00 0.00 C ATOM 126 C LEU A 11 -5.134 -4.922 0.960 1.00 0.00 C ATOM 127 O LEU A 11 -5.140 -4.370 2.060 1.00 0.00 O ATOM 128 CB LEU A 11 -6.596 -3.191 -0.099 1.00 0.00 C ATOM 129 CG LEU A 11 -7.896 -2.823 -0.816 1.00 0.00 C ATOM 130 CD1 LEU A 11 -9.092 -3.427 -0.095 1.00 0.00 C ATOM 131 CD2 LEU A 11 -8.040 -1.312 -0.917 1.00 0.00 C ATOM 0 H LEU A 11 -8.033 -5.021 1.023 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.921 -5.011 -1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.647 -2.811 0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.774 -2.672 -0.591 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.861 -3.233 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.008 -3.155 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.994 -4.512 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.131 -3.047 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.970 -1.069 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.054 -0.880 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.199 -0.903 -1.477 1.00 0.00 H new ATOM 143 N VAL A 12 -4.169 -5.749 0.570 1.00 0.00 N ATOM 144 CA VAL A 12 -3.035 -6.060 1.432 1.00 0.00 C ATOM 145 C VAL A 12 -1.718 -5.675 0.769 1.00 0.00 C ATOM 146 O VAL A 12 -1.544 -5.846 -0.438 1.00 0.00 O ATOM 147 CB VAL A 12 -2.997 -7.558 1.791 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.463 -8.401 0.614 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.599 -7.965 2.230 1.00 0.00 C ATOM 0 H VAL A 12 -4.150 -6.215 -0.337 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.163 -5.478 2.345 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.679 -7.732 2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.429 -9.456 0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.485 -8.126 0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.809 -8.226 -0.240 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.591 -9.026 2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.894 -7.777 1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.309 -7.384 3.105 1.00 0.00 H new ATOM 159 N CYS A 13 -0.791 -5.153 1.565 1.00 0.00 N ATOM 160 CA CYS A 13 0.512 -4.742 1.056 1.00 0.00 C ATOM 161 C CYS A 13 1.344 -5.955 0.650 1.00 0.00 C ATOM 162 O CYS A 13 1.656 -6.811 1.477 1.00 0.00 O ATOM 163 CB CYS A 13 1.261 -3.926 2.111 1.00 0.00 C ATOM 164 SG CYS A 13 2.865 -3.273 1.546 1.00 0.00 S ATOM 0 H CYS A 13 -0.918 -5.004 2.566 1.00 0.00 H new ATOM 0 HA CYS A 13 0.351 -4.122 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.632 -3.093 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.424 -4.550 2.989 1.00 0.00 H new ATOM 0 HG CYS A 13 2.934 -2.002 1.812 1.00 0.00 H new ATOM 169 N ASN A 14 1.701 -6.020 -0.628 1.00 0.00 N ATOM 170 CA ASN A 14 2.497 -7.127 -1.144 1.00 0.00 C ATOM 171 C ASN A 14 3.935 -7.045 -0.641 1.00 0.00 C ATOM 172 O ASN A 14 4.716 -7.981 -0.810 1.00 0.00 O ATOM 173 CB ASN A 14 2.480 -7.126 -2.674 1.00 0.00 C ATOM 174 CG ASN A 14 2.946 -8.445 -3.259 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.980 -8.982 -2.862 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.183 -8.973 -4.209 1.00 0.00 N ATOM 0 H ASN A 14 1.452 -5.319 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 14 2.057 -8.056 -0.783 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.469 -6.914 -3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.119 -6.323 -3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.446 -9.859 -4.641 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.334 -8.493 -4.507 1.00 0.00 H new ATOM 183 N GLU A 15 4.276 -5.920 -0.021 1.00 0.00 N ATOM 184 CA GLU A 15 5.620 -5.716 0.507 1.00 0.00 C ATOM 185 C GLU A 15 5.764 -6.349 1.888 1.00 0.00 C ATOM 186 O GLU A 15 6.752 -7.026 2.173 1.00 0.00 O ATOM 187 CB GLU A 15 5.940 -4.222 0.583 1.00 0.00 C ATOM 188 CG GLU A 15 5.561 -3.453 -0.671 1.00 0.00 C ATOM 189 CD GLU A 15 6.687 -3.401 -1.686 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.835 -3.117 -1.286 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.418 -3.646 -2.881 1.00 0.00 O ATOM 0 H GLU A 15 3.641 -5.136 0.128 1.00 0.00 H new ATOM 0 HA GLU A 15 6.326 -6.198 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.416 -3.790 1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.007 -4.097 0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.687 -3.917 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.276 -2.437 -0.398 1.00 0.00 H new ATOM 198 N CYS A 16 4.771 -6.124 2.742 1.00 0.00 N ATOM 199 CA CYS A 16 4.785 -6.671 4.093 1.00 0.00 C ATOM 200 C CYS A 16 3.652 -7.674 4.286 1.00 0.00 C ATOM 201 O CYS A 16 3.817 -8.694 4.955 1.00 0.00 O ATOM 202 CB CYS A 16 4.666 -5.546 5.122 1.00 0.00 C ATOM 203 SG CYS A 16 3.126 -4.581 4.994 1.00 0.00 S ATOM 0 H CYS A 16 3.946 -5.566 2.522 1.00 0.00 H new ATOM 0 HA CYS A 16 5.733 -7.189 4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.732 -5.974 6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.515 -4.872 5.008 1.00 0.00 H new ATOM 0 HG CYS A 16 3.071 -4.003 3.831 1.00 0.00 H new ATOM 208 N GLY A 17 2.498 -7.377 3.695 1.00 0.00 N ATOM 209 CA GLY A 17 1.354 -8.262 3.813 1.00 0.00 C ATOM 210 C GLY A 17 0.344 -7.770 4.831 1.00 0.00 C ATOM 211 O GLY A 17 -0.200 -8.556 5.607 1.00 0.00 O ATOM 0 H GLY A 17 2.335 -6.539 3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.870 -8.356 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.696 -9.257 4.097 1.00 0.00 H new ATOM 215 N LYS A 18 0.092 -6.466 4.829 1.00 0.00 N ATOM 216 CA LYS A 18 -0.860 -5.869 5.758 1.00 0.00 C ATOM 217 C LYS A 18 -2.147 -5.474 5.041 1.00 0.00 C ATOM 218 O LYS A 18 -2.130 -4.663 4.115 1.00 0.00 O ATOM 219 CB LYS A 18 -0.243 -4.642 6.434 1.00 0.00 C ATOM 220 CG LYS A 18 -0.841 -4.331 7.795 1.00 0.00 C ATOM 221 CD LYS A 18 -0.277 -3.044 8.371 1.00 0.00 C ATOM 222 CE LYS A 18 -1.188 -2.467 9.444 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.570 -1.297 10.127 1.00 0.00 N ATOM 0 H LYS A 18 0.534 -5.802 4.194 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.102 -6.612 6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.830 -4.800 6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.372 -3.777 5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.924 -4.247 7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.640 -5.156 8.479 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.709 -3.235 8.794 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.146 -2.314 7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.134 -2.166 8.994 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.416 -3.238 10.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.222 -0.933 10.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.320 -1.589 10.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.376 -0.551 9.429 1.00 0.00 H new ATOM 237 N THR A 19 -3.262 -6.052 5.476 1.00 0.00 N ATOM 238 CA THR A 19 -4.558 -5.760 4.876 1.00 0.00 C ATOM 239 C THR A 19 -5.055 -4.378 5.285 1.00 0.00 C ATOM 240 O THR A 19 -4.667 -3.852 6.328 1.00 0.00 O ATOM 241 CB THR A 19 -5.611 -6.811 5.275 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.866 -6.739 6.682 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.144 -8.212 4.910 1.00 0.00 C ATOM 0 H THR A 19 -3.294 -6.725 6.242 1.00 0.00 H new ATOM 0 HA THR A 19 -4.419 -5.787 3.795 1.00 0.00 H new ATOM 0 HB THR A 19 -6.530 -6.598 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.538 -7.409 6.927 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.904 -8.936 5.202 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.979 -8.272 3.834 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.213 -8.433 5.432 1.00 0.00 H new ATOM 251 N PHE A 20 -5.916 -3.795 4.457 1.00 0.00 N ATOM 252 CA PHE A 20 -6.466 -2.473 4.733 1.00 0.00 C ATOM 253 C PHE A 20 -7.957 -2.427 4.412 1.00 0.00 C ATOM 254 O PHE A 20 -8.499 -3.344 3.795 1.00 0.00 O ATOM 255 CB PHE A 20 -5.724 -1.409 3.922 1.00 0.00 C ATOM 256 CG PHE A 20 -4.299 -1.212 4.352 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.287 -2.000 3.827 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.971 -0.239 5.283 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.975 -1.820 4.221 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.660 -0.055 5.681 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.661 -0.848 5.150 1.00 0.00 C ATOM 0 H PHE A 20 -6.248 -4.217 3.590 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.335 -2.266 5.795 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.742 -1.689 2.869 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.255 -0.461 4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.527 -2.763 3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.748 0.382 5.702 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.195 -2.439 3.803 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.417 0.708 6.406 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.636 -0.708 5.461 1.00 0.00 H new ATOM 271 N ARG A 21 -8.614 -1.352 4.835 1.00 0.00 N ATOM 272 CA ARG A 21 -10.042 -1.185 4.595 1.00 0.00 C ATOM 273 C ARG A 21 -10.290 -0.451 3.280 1.00 0.00 C ATOM 274 O ARG A 21 -11.105 -0.880 2.463 1.00 0.00 O ATOM 275 CB ARG A 21 -10.690 -0.419 5.750 1.00 0.00 C ATOM 276 CG ARG A 21 -11.071 -1.301 6.927 1.00 0.00 C ATOM 277 CD ARG A 21 -12.246 -2.205 6.589 1.00 0.00 C ATOM 278 NE ARG A 21 -12.224 -3.444 7.362 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.258 -4.273 7.452 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.391 -3.996 6.821 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.160 -5.381 8.175 1.00 0.00 N ATOM 0 H ARG A 21 -8.180 -0.583 5.346 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.492 -2.176 4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.002 0.354 6.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.582 0.088 5.383 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.215 -1.909 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.326 -0.677 7.783 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.179 -1.674 6.781 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.227 -2.441 5.525 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.367 -3.686 7.860 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.470 -3.145 6.265 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.183 -4.634 6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.290 -5.597 8.662 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.954 -6.017 8.244 1.00 0.00 H new ATOM 295 N GLN A 22 -9.583 0.657 3.085 1.00 0.00 N ATOM 296 CA GLN A 22 -9.728 1.452 1.871 1.00 0.00 C ATOM 297 C GLN A 22 -8.475 1.359 1.008 1.00 0.00 C ATOM 298 O GLN A 22 -7.454 0.820 1.434 1.00 0.00 O ATOM 299 CB GLN A 22 -10.013 2.913 2.223 1.00 0.00 C ATOM 300 CG GLN A 22 -11.254 3.101 3.081 1.00 0.00 C ATOM 301 CD GLN A 22 -11.500 4.553 3.442 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.597 5.250 3.904 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.726 5.016 3.231 1.00 0.00 N ATOM 0 H GLN A 22 -8.904 1.025 3.752 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.569 1.053 1.303 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.152 3.326 2.749 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.128 3.484 1.302 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.122 2.711 2.549 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.151 2.516 3.995 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.444 4.402 2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.950 5.986 3.454 1.00 0.00 H new ATOM 312 N SER A 23 -8.560 1.889 -0.209 1.00 0.00 N ATOM 313 CA SER A 23 -7.433 1.863 -1.134 1.00 0.00 C ATOM 314 C SER A 23 -6.383 2.897 -0.741 1.00 0.00 C ATOM 315 O SER A 23 -5.185 2.613 -0.741 1.00 0.00 O ATOM 316 CB SER A 23 -7.913 2.124 -2.563 1.00 0.00 C ATOM 317 OG SER A 23 -6.851 1.988 -3.491 1.00 0.00 O ATOM 0 H SER A 23 -9.397 2.341 -0.577 1.00 0.00 H new ATOM 0 HA SER A 23 -6.978 0.874 -1.086 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.712 1.426 -2.815 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.333 3.127 -2.631 1.00 0.00 H new ATOM 0 HG SER A 23 -7.184 2.158 -4.397 1.00 0.00 H new ATOM 323 N SER A 24 -6.842 4.099 -0.407 1.00 0.00 N ATOM 324 CA SER A 24 -5.943 5.179 -0.015 1.00 0.00 C ATOM 325 C SER A 24 -5.042 4.744 1.137 1.00 0.00 C ATOM 326 O SER A 24 -3.840 5.015 1.136 1.00 0.00 O ATOM 327 CB SER A 24 -6.745 6.417 0.389 1.00 0.00 C ATOM 328 OG SER A 24 -5.892 7.442 0.870 1.00 0.00 O ATOM 0 H SER A 24 -7.831 4.350 -0.400 1.00 0.00 H new ATOM 0 HA SER A 24 -5.315 5.425 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.311 6.783 -0.467 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.469 6.150 1.159 1.00 0.00 H new ATOM 0 HG SER A 24 -6.428 8.223 1.120 1.00 0.00 H new ATOM 334 N CYS A 25 -5.630 4.069 2.118 1.00 0.00 N ATOM 335 CA CYS A 25 -4.882 3.597 3.277 1.00 0.00 C ATOM 336 C CYS A 25 -3.701 2.733 2.847 1.00 0.00 C ATOM 337 O CYS A 25 -2.544 3.078 3.089 1.00 0.00 O ATOM 338 CB CYS A 25 -5.796 2.803 4.212 1.00 0.00 C ATOM 339 SG CYS A 25 -5.334 2.903 5.957 1.00 0.00 S ATOM 0 H CYS A 25 -6.623 3.836 2.134 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.498 4.467 3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.818 3.164 4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.791 1.757 3.905 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.364 2.072 6.197 1.00 0.00 H new ATOM 345 N LEU A 26 -4.000 1.606 2.209 1.00 0.00 N ATOM 346 CA LEU A 26 -2.963 0.691 1.746 1.00 0.00 C ATOM 347 C LEU A 26 -1.903 1.432 0.938 1.00 0.00 C ATOM 348 O LEU A 26 -0.737 1.488 1.329 1.00 0.00 O ATOM 349 CB LEU A 26 -3.580 -0.423 0.899 1.00 0.00 C ATOM 350 CG LEU A 26 -2.600 -1.266 0.081 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.852 -2.237 0.981 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.333 -2.015 -1.023 1.00 0.00 C ATOM 0 H LEU A 26 -4.952 1.304 2.001 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.484 0.251 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.137 -1.088 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.301 0.025 0.215 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.873 -0.598 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.159 -2.828 0.382 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.296 -1.680 1.735 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.564 -2.900 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.620 -2.609 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.082 -2.672 -0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.822 -1.300 -1.685 1.00 0.00 H new ATOM 364 N SER A 27 -2.316 2.002 -0.189 1.00 0.00 N ATOM 365 CA SER A 27 -1.402 2.739 -1.053 1.00 0.00 C ATOM 366 C SER A 27 -0.574 3.734 -0.245 1.00 0.00 C ATOM 367 O SER A 27 0.657 3.691 -0.259 1.00 0.00 O ATOM 368 CB SER A 27 -2.180 3.475 -2.145 1.00 0.00 C ATOM 369 OG SER A 27 -3.192 4.295 -1.586 1.00 0.00 O ATOM 0 H SER A 27 -3.278 1.968 -0.525 1.00 0.00 H new ATOM 0 HA SER A 27 -0.725 2.023 -1.519 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.496 4.086 -2.734 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.628 2.752 -2.826 1.00 0.00 H new ATOM 0 HG SER A 27 -3.930 3.734 -1.270 1.00 0.00 H new ATOM 375 N LYS A 28 -1.258 4.629 0.460 1.00 0.00 N ATOM 376 CA LYS A 28 -0.588 5.634 1.276 1.00 0.00 C ATOM 377 C LYS A 28 0.414 4.985 2.225 1.00 0.00 C ATOM 378 O LYS A 28 1.292 5.655 2.769 1.00 0.00 O ATOM 379 CB LYS A 28 -1.616 6.440 2.074 1.00 0.00 C ATOM 380 CG LYS A 28 -0.994 7.455 3.017 1.00 0.00 C ATOM 381 CD LYS A 28 -0.735 6.856 4.389 1.00 0.00 C ATOM 382 CE LYS A 28 -1.994 6.853 5.243 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.683 6.692 6.690 1.00 0.00 N ATOM 0 H LYS A 28 -2.277 4.679 0.482 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.047 6.306 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.277 6.959 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.236 5.753 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.057 7.819 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.655 8.316 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.367 5.836 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.047 7.424 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.538 7.785 5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.650 6.044 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.567 6.695 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.186 5.791 6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.078 7.478 7.005 1.00 0.00 H new ATOM 397 N HIS A 29 0.277 3.678 2.419 1.00 0.00 N ATOM 398 CA HIS A 29 1.172 2.938 3.302 1.00 0.00 C ATOM 399 C HIS A 29 2.292 2.274 2.508 1.00 0.00 C ATOM 400 O HIS A 29 3.427 2.183 2.976 1.00 0.00 O ATOM 401 CB HIS A 29 0.392 1.882 4.086 1.00 0.00 C ATOM 402 CG HIS A 29 1.199 0.664 4.417 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.712 0.420 5.673 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.579 -0.382 3.647 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.375 -0.723 5.661 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.308 -1.230 4.444 1.00 0.00 N ATOM 0 H HIS A 29 -0.445 3.109 1.977 1.00 0.00 H new ATOM 0 HA HIS A 29 1.617 3.645 4.003 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.024 2.326 5.011 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.481 1.583 3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.351 -0.523 2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.885 -1.167 6.503 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.729 -2.109 4.144 1.00 0.00 H new ATOM 414 N GLN A 30 1.966 1.813 1.305 1.00 0.00 N ATOM 415 CA GLN A 30 2.945 1.157 0.447 1.00 0.00 C ATOM 416 C GLN A 30 4.131 2.076 0.173 1.00 0.00 C ATOM 417 O GLN A 30 5.246 1.611 -0.065 1.00 0.00 O ATOM 418 CB GLN A 30 2.296 0.735 -0.873 1.00 0.00 C ATOM 419 CG GLN A 30 1.167 -0.269 -0.702 1.00 0.00 C ATOM 420 CD GLN A 30 0.915 -1.082 -1.956 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.494 -0.548 -2.983 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.171 -2.383 -1.880 1.00 0.00 N ATOM 0 H GLN A 30 1.031 1.882 0.902 1.00 0.00 H new ATOM 0 HA GLN A 30 3.308 0.270 0.965 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.910 1.621 -1.378 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.059 0.305 -1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.406 -0.942 0.121 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.254 0.260 -0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.519 -2.784 -1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.020 -2.981 -2.692 1.00 0.00 H new ATOM 431 N ARG A 31 3.883 3.381 0.207 1.00 0.00 N ATOM 432 CA ARG A 31 4.930 4.365 -0.039 1.00 0.00 C ATOM 433 C ARG A 31 6.062 4.219 0.974 1.00 0.00 C ATOM 434 O ARG A 31 7.173 4.699 0.750 1.00 0.00 O ATOM 435 CB ARG A 31 4.354 5.781 0.023 1.00 0.00 C ATOM 436 CG ARG A 31 3.489 6.033 1.247 1.00 0.00 C ATOM 437 CD ARG A 31 3.551 7.489 1.682 1.00 0.00 C ATOM 438 NE ARG A 31 4.925 7.961 1.823 1.00 0.00 N ATOM 439 CZ ARG A 31 5.649 7.798 2.925 1.00 0.00 C ATOM 440 NH1 ARG A 31 5.131 7.178 3.977 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.893 8.255 2.977 1.00 0.00 N ATOM 0 H ARG A 31 2.966 3.782 0.403 1.00 0.00 H new ATOM 0 HA ARG A 31 5.333 4.188 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.174 6.499 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.762 5.963 -0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.457 5.762 1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.819 5.393 2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.029 8.108 0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.029 7.606 2.631 1.00 0.00 H new ATOM 0 HE ARG A 31 5.353 8.442 1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.175 6.825 3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.689 7.054 4.822 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.295 8.732 2.170 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.448 8.129 3.824 1.00 0.00 H new ATOM 455 N ILE A 32 5.770 3.555 2.087 1.00 0.00 N ATOM 456 CA ILE A 32 6.763 3.346 3.134 1.00 0.00 C ATOM 457 C ILE A 32 7.865 2.402 2.665 1.00 0.00 C ATOM 458 O ILE A 32 9.024 2.541 3.056 1.00 0.00 O ATOM 459 CB ILE A 32 6.122 2.775 4.412 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.899 1.269 4.268 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.809 3.485 4.709 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.392 0.609 5.531 1.00 0.00 C ATOM 0 H ILE A 32 4.854 3.153 2.287 1.00 0.00 H new ATOM 0 HA ILE A 32 7.195 4.321 3.359 1.00 0.00 H new ATOM 0 HB ILE A 32 6.801 2.944 5.248 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.186 1.091 3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.837 0.798 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.368 3.070 5.615 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.995 4.550 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.122 3.344 3.874 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.257 -0.458 5.355 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.115 0.756 6.334 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.438 1.053 5.816 1.00 0.00 H new ATOM 474 N HIS A 33 7.495 1.441 1.824 1.00 0.00 N ATOM 475 CA HIS A 33 8.453 0.474 1.300 1.00 0.00 C ATOM 476 C HIS A 33 9.120 1.002 0.033 1.00 0.00 C ATOM 477 O HIS A 33 10.346 1.042 -0.063 1.00 0.00 O ATOM 478 CB HIS A 33 7.759 -0.857 1.008 1.00 0.00 C ATOM 479 CG HIS A 33 6.969 -1.387 2.166 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.553 -1.845 3.328 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.634 -1.528 2.336 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.611 -2.247 4.162 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.438 -2.065 3.584 1.00 0.00 N ATOM 0 H HIS A 33 6.540 1.311 1.491 1.00 0.00 H new ATOM 0 HA HIS A 33 9.222 0.316 2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.095 -0.731 0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.510 -1.594 0.723 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.556 -1.870 3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.866 -1.267 1.623 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.773 -2.655 5.149 1.00 0.00 H new