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 120:sc= -5.01! USER MOD Set 1.2: A 16 CYS SG : rot -63:sc= -1.81 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.73 K(o=-19,f=-19) USER MOD Set 1.4: A 30 GLN : amide:sc= -7.22! C(o=-19!,f=-23!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.87! C(o=-19!,f=-19!) USER MOD Single : A 14 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.24) 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= -0.0021 X(o=-0.0021,f=0) 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 180:sc= -0.02 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.766 -8.226 -0.006 1.00 0.00 N ATOM 111 CA PRO A 10 -9.248 -7.126 0.814 1.00 0.00 C ATOM 112 C PRO A 10 -7.982 -6.513 0.227 1.00 0.00 C ATOM 113 O PRO A 10 -7.381 -7.066 -0.695 1.00 0.00 O ATOM 114 CB PRO A 10 -8.945 -7.797 2.156 1.00 0.00 C ATOM 115 CG PRO A 10 -8.709 -9.229 1.819 1.00 0.00 C ATOM 116 CD PRO A 10 -9.607 -9.533 0.652 1.00 0.00 C ATOM 0 HA PRO A 10 -9.957 -6.301 0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.071 -7.353 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.777 -7.686 2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.664 -9.402 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.940 -9.873 2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.161 -10.268 -0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.565 -9.938 0.977 1.00 0.00 H new ATOM 124 N LEU A 11 -7.580 -5.367 0.767 1.00 0.00 N ATOM 125 CA LEU A 11 -6.383 -4.678 0.297 1.00 0.00 C ATOM 126 C LEU A 11 -5.229 -4.860 1.278 1.00 0.00 C ATOM 127 O LEU A 11 -5.176 -4.205 2.319 1.00 0.00 O ATOM 128 CB LEU A 11 -6.671 -3.189 0.102 1.00 0.00 C ATOM 129 CG LEU A 11 -8.013 -2.844 -0.546 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.220 -1.338 -0.576 1.00 0.00 C ATOM 131 CD2 LEU A 11 -8.090 -3.423 -1.951 1.00 0.00 C ATOM 0 H LEU A 11 -8.065 -4.896 1.530 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.095 -5.114 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.624 -2.700 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.875 -2.762 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.809 -3.287 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.180 -1.112 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.209 -0.949 0.442 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.420 -0.872 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.051 -3.168 -2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.286 -3.009 -2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.988 -4.507 -1.904 1.00 0.00 H new ATOM 143 N VAL A 12 -4.305 -5.753 0.938 1.00 0.00 N ATOM 144 CA VAL A 12 -3.150 -6.019 1.786 1.00 0.00 C ATOM 145 C VAL A 12 -1.848 -5.703 1.058 1.00 0.00 C ATOM 146 O VAL A 12 -1.747 -5.873 -0.157 1.00 0.00 O ATOM 147 CB VAL A 12 -3.121 -7.487 2.252 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.592 -8.410 1.139 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.725 -7.870 2.719 1.00 0.00 C ATOM 0 H VAL A 12 -4.334 -6.305 0.081 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.242 -5.371 2.657 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.804 -7.596 3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.565 -9.443 1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.612 -8.149 0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.937 -8.301 0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.723 -8.910 3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.020 -7.746 1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.431 -7.229 3.550 1.00 0.00 H new ATOM 159 N CYS A 13 -0.853 -5.242 1.809 1.00 0.00 N ATOM 160 CA CYS A 13 0.443 -4.902 1.236 1.00 0.00 C ATOM 161 C CYS A 13 1.227 -6.162 0.878 1.00 0.00 C ATOM 162 O CYS A 13 1.639 -6.919 1.756 1.00 0.00 O ATOM 163 CB CYS A 13 1.249 -4.048 2.217 1.00 0.00 C ATOM 164 SG CYS A 13 2.763 -3.327 1.504 1.00 0.00 S ATOM 0 H CYS A 13 -0.920 -5.095 2.816 1.00 0.00 H new ATOM 0 HA CYS A 13 0.271 -4.331 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.615 -3.242 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.521 -4.660 3.077 1.00 0.00 H new ATOM 0 HG CYS A 13 2.700 -2.030 1.573 1.00 0.00 H new ATOM 169 N ASN A 14 1.430 -6.378 -0.418 1.00 0.00 N ATOM 170 CA ASN A 14 2.164 -7.545 -0.892 1.00 0.00 C ATOM 171 C ASN A 14 3.643 -7.440 -0.534 1.00 0.00 C ATOM 172 O ASN A 14 4.422 -8.354 -0.800 1.00 0.00 O ATOM 173 CB ASN A 14 2.003 -7.694 -2.406 1.00 0.00 C ATOM 174 CG ASN A 14 0.639 -7.241 -2.890 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.528 -6.300 -3.676 1.00 0.00 O ATOM 176 ND2 ASN A 14 -0.407 -7.911 -2.421 1.00 0.00 N ATOM 0 H ASN A 14 1.096 -5.760 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 14 1.752 -8.427 -0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.776 -7.113 -2.910 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.156 -8.737 -2.684 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.350 -7.652 -2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.267 -8.685 -1.771 1.00 0.00 H new ATOM 183 N GLU A 15 4.022 -6.318 0.070 1.00 0.00 N ATOM 184 CA GLU A 15 5.408 -6.094 0.464 1.00 0.00 C ATOM 185 C GLU A 15 5.654 -6.578 1.890 1.00 0.00 C ATOM 186 O GLU A 15 6.662 -7.226 2.173 1.00 0.00 O ATOM 187 CB GLU A 15 5.760 -4.609 0.350 1.00 0.00 C ATOM 188 CG GLU A 15 5.426 -4.006 -1.004 1.00 0.00 C ATOM 189 CD GLU A 15 6.568 -4.128 -1.994 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.075 -5.255 -2.178 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.955 -3.098 -2.584 1.00 0.00 O ATOM 0 H GLU A 15 3.389 -5.551 0.297 1.00 0.00 H new ATOM 0 HA GLU A 15 6.047 -6.665 -0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.228 -4.058 1.125 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.825 -4.481 0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.544 -4.500 -1.410 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.171 -2.954 -0.876 1.00 0.00 H new ATOM 198 N CYS A 16 4.725 -6.259 2.785 1.00 0.00 N ATOM 199 CA CYS A 16 4.840 -6.659 4.183 1.00 0.00 C ATOM 200 C CYS A 16 3.717 -7.618 4.567 1.00 0.00 C ATOM 201 O CYS A 16 3.913 -8.531 5.368 1.00 0.00 O ATOM 202 CB CYS A 16 4.808 -5.429 5.092 1.00 0.00 C ATOM 203 SG CYS A 16 3.266 -4.464 4.983 1.00 0.00 S ATOM 0 H CYS A 16 3.884 -5.725 2.567 1.00 0.00 H new ATOM 0 HA CYS A 16 5.793 -7.172 4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.952 -5.749 6.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.648 -4.782 4.839 1.00 0.00 H new ATOM 0 HG CYS A 16 3.134 -3.992 3.779 1.00 0.00 H new ATOM 208 N GLY A 17 2.539 -7.404 3.989 1.00 0.00 N ATOM 209 CA GLY A 17 1.402 -8.257 4.283 1.00 0.00 C ATOM 210 C GLY A 17 0.455 -7.635 5.290 1.00 0.00 C ATOM 211 O GLY A 17 -0.037 -8.313 6.192 1.00 0.00 O ATOM 0 H GLY A 17 2.352 -6.655 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.860 -8.466 3.360 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.759 -9.213 4.667 1.00 0.00 H new ATOM 215 N LYS A 18 0.201 -6.340 5.138 1.00 0.00 N ATOM 216 CA LYS A 18 -0.693 -5.625 6.042 1.00 0.00 C ATOM 217 C LYS A 18 -2.016 -5.302 5.355 1.00 0.00 C ATOM 218 O LYS A 18 -2.049 -4.594 4.348 1.00 0.00 O ATOM 219 CB LYS A 18 -0.031 -4.334 6.530 1.00 0.00 C ATOM 220 CG LYS A 18 -0.541 -3.863 7.881 1.00 0.00 C ATOM 221 CD LYS A 18 0.157 -2.589 8.327 1.00 0.00 C ATOM 222 CE LYS A 18 -0.112 -2.291 9.795 1.00 0.00 C ATOM 223 NZ LYS A 18 0.633 -1.089 10.262 1.00 0.00 N ATOM 0 H LYS A 18 0.601 -5.764 4.398 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.896 -6.269 6.898 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.046 -4.488 6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.199 -3.548 5.793 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.616 -3.690 7.825 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.382 -4.645 8.624 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.231 -2.685 8.165 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.184 -1.753 7.716 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.181 -2.137 9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.173 -3.152 10.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.423 -0.919 11.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.654 -1.246 10.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.342 -0.262 9.703 1.00 0.00 H new ATOM 237 N THR A 19 -3.107 -5.824 5.907 1.00 0.00 N ATOM 238 CA THR A 19 -4.433 -5.592 5.348 1.00 0.00 C ATOM 239 C THR A 19 -4.989 -4.245 5.795 1.00 0.00 C ATOM 240 O THR A 19 -4.714 -3.785 6.904 1.00 0.00 O ATOM 241 CB THR A 19 -5.418 -6.702 5.757 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.512 -6.773 7.185 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.974 -8.049 5.207 1.00 0.00 C ATOM 0 H THR A 19 -3.098 -6.411 6.741 1.00 0.00 H new ATOM 0 HA THR A 19 -4.324 -5.596 4.263 1.00 0.00 H new ATOM 0 HB THR A 19 -6.396 -6.460 5.340 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.142 -7.480 7.437 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.685 -8.818 5.509 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.931 -8.001 4.119 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.987 -8.294 5.599 1.00 0.00 H new ATOM 251 N PHE A 20 -5.773 -3.616 4.926 1.00 0.00 N ATOM 252 CA PHE A 20 -6.368 -2.320 5.232 1.00 0.00 C ATOM 253 C PHE A 20 -7.849 -2.301 4.864 1.00 0.00 C ATOM 254 O PHE A 20 -8.330 -3.172 4.139 1.00 0.00 O ATOM 255 CB PHE A 20 -5.631 -1.207 4.485 1.00 0.00 C ATOM 256 CG PHE A 20 -4.211 -1.020 4.938 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.196 -1.811 4.424 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.891 -0.052 5.877 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.889 -1.641 4.838 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.586 0.122 6.294 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.583 -0.674 5.775 1.00 0.00 C ATOM 0 H PHE A 20 -6.011 -3.982 4.004 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.276 -2.150 6.305 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.637 -1.430 3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.173 -0.271 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.429 -2.569 3.691 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.671 0.573 6.287 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.107 -2.264 4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.349 0.880 7.026 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.562 -0.540 6.101 1.00 0.00 H new ATOM 271 N ARG A 21 -8.566 -1.302 5.369 1.00 0.00 N ATOM 272 CA ARG A 21 -9.991 -1.170 5.095 1.00 0.00 C ATOM 273 C ARG A 21 -10.231 -0.279 3.879 1.00 0.00 C ATOM 274 O ARG A 21 -11.002 -0.628 2.985 1.00 0.00 O ATOM 275 CB ARG A 21 -10.715 -0.594 6.314 1.00 0.00 C ATOM 276 CG ARG A 21 -12.162 -1.046 6.433 1.00 0.00 C ATOM 277 CD ARG A 21 -12.257 -2.516 6.808 1.00 0.00 C ATOM 278 NE ARG A 21 -11.791 -2.765 8.170 1.00 0.00 N ATOM 279 CZ ARG A 21 -12.086 -3.861 8.859 1.00 0.00 C ATOM 280 NH1 ARG A 21 -12.843 -4.805 8.317 1.00 0.00 N ATOM 281 NH2 ARG A 21 -11.625 -4.015 10.093 1.00 0.00 N ATOM 0 H ARG A 21 -8.183 -0.572 5.970 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.388 -2.162 4.880 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.177 -0.885 7.216 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.686 0.494 6.262 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.672 -0.444 7.185 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.676 -0.877 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.291 -2.848 6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.666 -3.107 6.109 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.207 -2.058 8.616 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.200 -4.690 7.369 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.068 -5.646 8.849 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.043 -3.291 10.514 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.853 -4.858 10.621 1.00 0.00 H new ATOM 295 N GLN A 22 -9.567 0.871 3.855 1.00 0.00 N ATOM 296 CA GLN A 22 -9.709 1.812 2.750 1.00 0.00 C ATOM 297 C GLN A 22 -8.640 1.571 1.689 1.00 0.00 C ATOM 298 O GLN A 22 -7.672 0.847 1.922 1.00 0.00 O ATOM 299 CB GLN A 22 -9.621 3.251 3.263 1.00 0.00 C ATOM 300 CG GLN A 22 -10.661 3.584 4.321 1.00 0.00 C ATOM 301 CD GLN A 22 -12.039 3.815 3.733 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.412 4.947 3.421 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.804 2.742 3.577 1.00 0.00 N ATOM 0 H GLN A 22 -8.925 1.174 4.588 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.687 1.655 2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.627 3.420 3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.738 3.935 2.423 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.711 2.770 5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.348 4.475 4.865 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.455 1.823 3.849 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.741 2.836 3.185 1.00 0.00 H new ATOM 312 N SER A 23 -8.822 2.183 0.523 1.00 0.00 N ATOM 313 CA SER A 23 -7.876 2.032 -0.575 1.00 0.00 C ATOM 314 C SER A 23 -6.670 2.946 -0.383 1.00 0.00 C ATOM 315 O SER A 23 -5.527 2.538 -0.592 1.00 0.00 O ATOM 316 CB SER A 23 -8.557 2.341 -1.910 1.00 0.00 C ATOM 317 OG SER A 23 -7.845 1.765 -2.991 1.00 0.00 O ATOM 0 H SER A 23 -9.616 2.788 0.315 1.00 0.00 H new ATOM 0 HA SER A 23 -7.529 0.999 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.578 1.959 -1.898 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.622 3.420 -2.047 1.00 0.00 H new ATOM 0 HG SER A 23 -8.301 1.975 -3.832 1.00 0.00 H new ATOM 323 N SER A 24 -6.933 4.186 0.017 1.00 0.00 N ATOM 324 CA SER A 24 -5.870 5.161 0.235 1.00 0.00 C ATOM 325 C SER A 24 -4.958 4.724 1.377 1.00 0.00 C ATOM 326 O SER A 24 -3.757 4.999 1.366 1.00 0.00 O ATOM 327 CB SER A 24 -6.466 6.537 0.540 1.00 0.00 C ATOM 328 OG SER A 24 -7.262 6.499 1.712 1.00 0.00 O ATOM 0 H SER A 24 -7.873 4.539 0.197 1.00 0.00 H new ATOM 0 HA SER A 24 -5.276 5.225 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.664 7.265 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.071 6.870 -0.304 1.00 0.00 H new ATOM 0 HG SER A 24 -7.630 7.390 1.887 1.00 0.00 H new ATOM 334 N CYS A 25 -5.536 4.044 2.360 1.00 0.00 N ATOM 335 CA CYS A 25 -4.777 3.569 3.511 1.00 0.00 C ATOM 336 C CYS A 25 -3.625 2.672 3.070 1.00 0.00 C ATOM 337 O CYS A 25 -2.466 2.923 3.403 1.00 0.00 O ATOM 338 CB CYS A 25 -5.691 2.810 4.474 1.00 0.00 C ATOM 339 SG CYS A 25 -6.536 3.864 5.676 1.00 0.00 S ATOM 0 H CYS A 25 -6.528 3.809 2.383 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.362 4.437 4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.438 2.266 3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.100 2.068 5.010 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.287 3.131 6.444 1.00 0.00 H new ATOM 345 N LEU A 26 -3.951 1.625 2.321 1.00 0.00 N ATOM 346 CA LEU A 26 -2.944 0.688 1.835 1.00 0.00 C ATOM 347 C LEU A 26 -1.965 1.381 0.894 1.00 0.00 C ATOM 348 O LEU A 26 -0.752 1.337 1.101 1.00 0.00 O ATOM 349 CB LEU A 26 -3.614 -0.486 1.118 1.00 0.00 C ATOM 350 CG LEU A 26 -2.689 -1.394 0.307 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.639 -2.027 1.207 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.492 -2.466 -0.415 1.00 0.00 C ATOM 0 H LEU A 26 -4.905 1.403 2.037 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.389 0.312 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.127 -1.095 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.378 -0.089 0.449 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.179 -0.786 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.990 -2.670 0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.043 -1.245 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.131 -2.621 1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.817 -3.103 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.030 -3.071 0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.205 -1.993 -1.091 1.00 0.00 H new ATOM 364 N SER A 27 -2.499 2.023 -0.140 1.00 0.00 N ATOM 365 CA SER A 27 -1.672 2.725 -1.115 1.00 0.00 C ATOM 366 C SER A 27 -0.740 3.716 -0.423 1.00 0.00 C ATOM 367 O SER A 27 0.482 3.619 -0.536 1.00 0.00 O ATOM 368 CB SER A 27 -2.553 3.458 -2.129 1.00 0.00 C ATOM 369 OG SER A 27 -1.769 4.238 -3.015 1.00 0.00 O ATOM 0 H SER A 27 -3.501 2.072 -0.324 1.00 0.00 H new ATOM 0 HA SER A 27 -1.065 1.987 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.138 2.735 -2.697 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.261 4.099 -1.604 1.00 0.00 H new ATOM 0 HG SER A 27 -2.355 4.695 -3.654 1.00 0.00 H new ATOM 375 N LYS A 28 -1.327 4.668 0.294 1.00 0.00 N ATOM 376 CA LYS A 28 -0.552 5.677 1.006 1.00 0.00 C ATOM 377 C LYS A 28 0.479 5.025 1.922 1.00 0.00 C ATOM 378 O LYS A 28 1.405 5.683 2.398 1.00 0.00 O ATOM 379 CB LYS A 28 -1.479 6.579 1.824 1.00 0.00 C ATOM 380 CG LYS A 28 -2.445 7.387 0.975 1.00 0.00 C ATOM 381 CD LYS A 28 -1.838 8.713 0.547 1.00 0.00 C ATOM 382 CE LYS A 28 -2.763 9.473 -0.391 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.575 10.946 -0.281 1.00 0.00 N ATOM 0 H LYS A 28 -2.337 4.762 0.397 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.025 6.282 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.048 5.964 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.874 7.262 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.723 6.812 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.360 7.570 1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.632 9.321 1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.883 8.534 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.577 9.159 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.799 9.221 -0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.223 11.429 -0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.777 11.250 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.593 11.190 -0.523 1.00 0.00 H new ATOM 397 N HIS A 29 0.313 3.729 2.164 1.00 0.00 N ATOM 398 CA HIS A 29 1.230 2.988 3.022 1.00 0.00 C ATOM 399 C HIS A 29 2.298 2.280 2.192 1.00 0.00 C ATOM 400 O HIS A 29 3.454 2.187 2.603 1.00 0.00 O ATOM 401 CB HIS A 29 0.463 1.968 3.864 1.00 0.00 C ATOM 402 CG HIS A 29 1.260 0.743 4.195 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.911 0.571 5.398 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.507 -0.374 3.472 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.526 -0.598 5.400 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.296 -1.192 4.243 1.00 0.00 N ATOM 0 H HIS A 29 -0.448 3.170 1.778 1.00 0.00 H new ATOM 0 HA HIS A 29 1.722 3.699 3.686 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.141 2.443 4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.438 1.671 3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.150 -0.583 2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.117 -1.000 6.210 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.647 -2.109 3.967 1.00 0.00 H new ATOM 414 N GLN A 30 1.900 1.783 1.026 1.00 0.00 N ATOM 415 CA GLN A 30 2.823 1.083 0.140 1.00 0.00 C ATOM 416 C GLN A 30 4.000 1.976 -0.236 1.00 0.00 C ATOM 417 O GLN A 30 5.126 1.504 -0.392 1.00 0.00 O ATOM 418 CB GLN A 30 2.097 0.616 -1.123 1.00 0.00 C ATOM 419 CG GLN A 30 1.265 -0.639 -0.918 1.00 0.00 C ATOM 420 CD GLN A 30 2.077 -1.910 -1.074 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.306 -1.870 -1.141 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.393 -3.046 -1.133 1.00 0.00 N ATOM 0 H GLN A 30 0.946 1.852 0.673 1.00 0.00 H new ATOM 0 HA GLN A 30 3.207 0.213 0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.449 1.418 -1.477 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.832 0.431 -1.907 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.820 -0.617 0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.444 -0.647 -1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.375 -3.032 -1.073 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.886 -3.933 -1.238 1.00 0.00 H new ATOM 431 N ARG A 31 3.732 3.270 -0.383 1.00 0.00 N ATOM 432 CA ARG A 31 4.769 4.229 -0.743 1.00 0.00 C ATOM 433 C ARG A 31 5.995 4.066 0.151 1.00 0.00 C ATOM 434 O ARG A 31 7.098 4.473 -0.213 1.00 0.00 O ATOM 435 CB ARG A 31 4.231 5.658 -0.634 1.00 0.00 C ATOM 436 CG ARG A 31 3.501 5.936 0.670 1.00 0.00 C ATOM 437 CD ARG A 31 3.616 7.398 1.072 1.00 0.00 C ATOM 438 NE ARG A 31 4.990 7.772 1.393 1.00 0.00 N ATOM 439 CZ ARG A 31 5.310 8.792 2.181 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.357 9.537 2.725 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.584 9.070 2.426 1.00 0.00 N ATOM 0 H ARG A 31 2.805 3.678 -0.258 1.00 0.00 H new ATOM 0 HA ARG A 31 5.065 4.036 -1.774 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.061 6.358 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.554 5.847 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.450 5.668 0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.912 5.307 1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.250 8.027 0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.978 7.588 1.935 1.00 0.00 H new ATOM 0 HE ARG A 31 5.746 7.219 0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.376 9.327 2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.605 10.320 3.330 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.320 8.500 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.828 9.854 3.031 1.00 0.00 H new ATOM 455 N ILE A 32 5.793 3.469 1.320 1.00 0.00 N ATOM 456 CA ILE A 32 6.882 3.251 2.265 1.00 0.00 C ATOM 457 C ILE A 32 7.876 2.226 1.730 1.00 0.00 C ATOM 458 O ILE A 32 9.079 2.328 1.973 1.00 0.00 O ATOM 459 CB ILE A 32 6.355 2.775 3.631 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.038 1.279 3.587 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.122 3.572 4.030 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.518 0.733 4.898 1.00 0.00 C ATOM 0 H ILE A 32 4.885 3.127 1.636 1.00 0.00 H new ATOM 0 HA ILE A 32 7.386 4.209 2.394 1.00 0.00 H new ATOM 0 HB ILE A 32 7.129 2.941 4.380 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.299 1.095 2.807 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.939 0.733 3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.761 3.224 4.998 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.378 4.629 4.097 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.342 3.435 3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.315 -0.333 4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.265 0.885 5.677 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.599 1.253 5.170 1.00 0.00 H new ATOM 474 N HIS A 33 7.366 1.239 1.001 1.00 0.00 N ATOM 475 CA HIS A 33 8.210 0.196 0.429 1.00 0.00 C ATOM 476 C HIS A 33 8.699 0.593 -0.960 1.00 0.00 C ATOM 477 O HIS A 33 9.879 0.447 -1.278 1.00 0.00 O ATOM 478 CB HIS A 33 7.444 -1.125 0.355 1.00 0.00 C ATOM 479 CG HIS A 33 6.791 -1.513 1.646 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.499 -1.956 2.743 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.488 -1.522 2.012 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.659 -2.221 3.728 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.432 -1.966 3.310 1.00 0.00 N ATOM 0 H HIS A 33 6.373 1.139 0.792 1.00 0.00 H new ATOM 0 HA HIS A 33 9.077 0.069 1.077 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.681 -1.050 -0.420 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.130 -1.916 0.052 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.512 -2.062 2.787 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.648 -1.233 1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.930 -2.584 4.708 1.00 0.00 H new