USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 Single : A 7 THR OG1 : rot 180:sc= 0.0365 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= -1.86! (180deg=-1.96!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 166:sc= -10.7! (180deg=-11.7!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -6.03! C(o=-6!,f=-6.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -13.696 5.206 -2.143 1.00 0.00 N ATOM 77 CA GLU A 6 -13.052 5.379 -3.430 1.00 0.00 C ATOM 78 C GLU A 6 -11.986 4.310 -3.625 1.00 0.00 C ATOM 79 O GLU A 6 -12.004 3.586 -4.618 1.00 0.00 O ATOM 80 CB GLU A 6 -12.440 6.774 -3.508 1.00 0.00 C ATOM 81 CG GLU A 6 -12.496 7.275 -4.948 1.00 0.00 C ATOM 82 CD GLU A 6 -11.248 6.861 -5.715 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.280 5.753 -6.294 1.00 0.00 O ATOM 84 OE2 GLU A 6 -10.287 7.659 -5.709 1.00 0.00 O ATOM 0 HA GLU A 6 -13.790 5.275 -4.226 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.981 7.457 -2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.407 6.750 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.381 6.875 -5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -12.590 8.361 -4.956 1.00 0.00 H new ATOM 91 N THR A 7 -11.055 4.212 -2.673 1.00 0.00 N ATOM 92 CA THR A 7 -9.990 3.232 -2.748 1.00 0.00 C ATOM 93 C THR A 7 -10.420 1.946 -2.057 1.00 0.00 C ATOM 94 O THR A 7 -11.045 1.086 -2.674 1.00 0.00 O ATOM 95 CB THR A 7 -8.732 3.800 -2.098 1.00 0.00 C ATOM 96 OG1 THR A 7 -8.922 5.170 -1.822 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.549 3.633 -3.047 1.00 0.00 C ATOM 0 H THR A 7 -11.025 4.804 -1.843 1.00 0.00 H new ATOM 0 HA THR A 7 -9.774 3.004 -3.792 1.00 0.00 H new ATOM 0 HB THR A 7 -8.532 3.266 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.115 5.534 -1.403 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.650 4.039 -2.583 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.401 2.575 -3.261 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.750 4.166 -3.976 1.00 0.00 H new ATOM 105 N PHE A 8 -10.083 1.816 -0.772 1.00 0.00 N ATOM 106 CA PHE A 8 -10.436 0.637 -0.007 1.00 0.00 C ATOM 107 C PHE A 8 -10.979 -0.439 -0.936 1.00 0.00 C ATOM 108 O PHE A 8 -10.378 -1.502 -1.077 1.00 0.00 O ATOM 109 CB PHE A 8 -11.470 1.010 1.052 1.00 0.00 C ATOM 110 CG PHE A 8 -11.231 2.364 1.677 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.078 3.493 0.863 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.160 2.490 3.069 1.00 0.00 C ATOM 113 CE1 PHE A 8 -10.854 4.748 1.442 1.00 0.00 C ATOM 114 CE2 PHE A 8 -10.937 3.745 3.648 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.784 4.874 2.834 1.00 0.00 C ATOM 0 H PHE A 8 -9.565 2.519 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.550 0.244 0.491 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.462 0.997 0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.466 0.252 1.835 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.133 3.396 -0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.277 1.619 3.697 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.735 5.619 0.814 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.883 3.842 4.722 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.612 5.842 3.280 1.00 0.00 H new ATOM 125 N SER A 9 -12.119 -0.161 -1.572 1.00 0.00 N ATOM 126 CA SER A 9 -12.735 -1.104 -2.484 1.00 0.00 C ATOM 127 C SER A 9 -11.659 -1.920 -3.186 1.00 0.00 C ATOM 128 O SER A 9 -11.618 -3.142 -3.055 1.00 0.00 O ATOM 129 CB SER A 9 -13.588 -0.347 -3.497 1.00 0.00 C ATOM 130 OG SER A 9 -14.349 -1.266 -4.249 1.00 0.00 O ATOM 0 H SER A 9 -12.630 0.716 -1.466 1.00 0.00 H new ATOM 0 HA SER A 9 -13.377 -1.788 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.247 0.353 -2.983 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.951 0.241 -4.158 1.00 0.00 H new ATOM 0 HG SER A 9 -14.899 -0.781 -4.899 1.00 0.00 H new ATOM 136 N ASP A 10 -10.786 -1.242 -3.934 1.00 0.00 N ATOM 137 CA ASP A 10 -9.717 -1.905 -4.652 1.00 0.00 C ATOM 138 C ASP A 10 -8.401 -1.709 -3.913 1.00 0.00 C ATOM 139 O ASP A 10 -7.446 -2.450 -4.135 1.00 0.00 O ATOM 140 CB ASP A 10 -9.631 -1.343 -6.068 1.00 0.00 C ATOM 141 CG ASP A 10 -10.704 -1.951 -6.961 1.00 0.00 C ATOM 142 OD1 ASP A 10 -11.445 -2.817 -6.447 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.763 -1.539 -8.139 1.00 0.00 O ATOM 0 H ASP A 10 -10.806 -0.229 -4.053 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.922 -2.974 -4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.746 -0.259 -6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.645 -1.549 -6.486 1.00 0.00 H new ATOM 148 N LEU A 11 -8.352 -0.707 -3.032 1.00 0.00 N ATOM 149 CA LEU A 11 -7.156 -0.419 -2.267 1.00 0.00 C ATOM 150 C LEU A 11 -6.881 -1.554 -1.291 1.00 0.00 C ATOM 151 O LEU A 11 -5.921 -2.302 -1.460 1.00 0.00 O ATOM 152 CB LEU A 11 -7.334 0.902 -1.523 1.00 0.00 C ATOM 153 CG LEU A 11 -5.984 1.601 -1.397 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.015 2.558 -0.209 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.890 0.559 -1.183 1.00 0.00 C ATOM 0 H LEU A 11 -9.136 -0.084 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.303 -0.330 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.038 1.541 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.755 0.721 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.779 2.161 -2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.050 3.057 -0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.796 3.303 -0.362 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.221 1.999 0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.925 1.058 -1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.095 -0.002 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.867 -0.124 -2.032 1.00 0.00 H new ATOM 167 N TRP A 12 -7.728 -1.682 -0.267 1.00 0.00 N ATOM 168 CA TRP A 12 -7.570 -2.726 0.726 1.00 0.00 C ATOM 169 C TRP A 12 -7.404 -4.074 0.038 1.00 0.00 C ATOM 170 O TRP A 12 -6.626 -4.912 0.488 1.00 0.00 O ATOM 171 CB TRP A 12 -8.784 -2.736 1.650 1.00 0.00 C ATOM 172 CG TRP A 12 -9.620 -3.974 1.578 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.910 -4.022 1.180 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.252 -5.348 1.907 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.362 -5.323 1.240 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.379 -6.184 1.682 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.082 -5.974 2.372 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.348 -7.563 1.906 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.040 -7.357 2.600 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.168 -8.153 2.369 1.00 0.00 C ATOM 0 H TRP A 12 -8.529 -1.070 -0.111 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.678 -2.533 1.322 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.442 -2.605 2.677 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.411 -1.877 1.411 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.497 -3.172 0.864 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.307 -5.613 0.989 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.200 -5.379 2.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.225 -8.166 1.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.128 -7.812 2.957 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.127 -9.217 2.547 1.00 0.00 H new ATOM 191 N LYS A 13 -8.139 -4.281 -1.057 1.00 0.00 N ATOM 192 CA LYS A 13 -8.069 -5.523 -1.799 1.00 0.00 C ATOM 193 C LYS A 13 -6.736 -5.618 -2.527 1.00 0.00 C ATOM 194 O LYS A 13 -6.213 -6.711 -2.729 1.00 0.00 O ATOM 195 CB LYS A 13 -9.230 -5.590 -2.788 1.00 0.00 C ATOM 196 CG LYS A 13 -9.950 -6.927 -2.636 1.00 0.00 C ATOM 197 CD LYS A 13 -9.387 -7.926 -3.642 1.00 0.00 C ATOM 198 CE LYS A 13 -10.247 -9.187 -3.645 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.021 -9.978 -4.864 1.00 0.00 N ATOM 0 H LYS A 13 -8.789 -3.596 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.144 -6.365 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.923 -4.769 -2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.861 -5.477 -3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.825 -7.306 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.020 -6.796 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.368 -7.484 -4.638 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.358 -8.176 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.016 -9.791 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.300 -8.913 -3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.618 -10.830 -4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.265 -9.407 -5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.021 -10.258 -4.916 1.00 0.00 H new ATOM 213 N LEU A 14 -6.187 -4.467 -2.922 1.00 0.00 N ATOM 214 CA LEU A 14 -4.920 -4.424 -3.624 1.00 0.00 C ATOM 215 C LEU A 14 -3.778 -4.647 -2.642 1.00 0.00 C ATOM 216 O LEU A 14 -2.835 -5.378 -2.939 1.00 0.00 O ATOM 217 CB LEU A 14 -4.773 -3.078 -4.327 1.00 0.00 C ATOM 218 CG LEU A 14 -5.453 -3.141 -5.691 1.00 0.00 C ATOM 219 CD1 LEU A 14 -4.403 -3.009 -6.791 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.179 -4.475 -5.837 1.00 0.00 C ATOM 0 H LEU A 14 -6.609 -3.552 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.889 -5.215 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.219 -2.289 -3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.718 -2.831 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.171 -2.326 -5.776 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.889 -3.054 -7.765 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.886 -2.055 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.683 -3.823 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.665 -4.520 -6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.461 -5.291 -5.751 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.930 -4.568 -5.053 1.00 0.00 H new ATOM 232 N LEU A 15 -3.864 -4.014 -1.470 1.00 0.00 N ATOM 233 CA LEU A 15 -2.841 -4.145 -0.452 1.00 0.00 C ATOM 234 C LEU A 15 -2.728 -5.599 -0.017 1.00 0.00 C ATOM 235 O LEU A 15 -1.736 -5.992 0.592 1.00 0.00 O ATOM 236 CB LEU A 15 -3.187 -3.251 0.735 1.00 0.00 C ATOM 237 CG LEU A 15 -2.123 -2.168 0.884 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.405 -1.038 -0.101 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.150 -1.621 2.309 1.00 0.00 C ATOM 0 H LEU A 15 -4.639 -3.404 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.879 -3.832 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.166 -2.796 0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.246 -3.846 1.647 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.141 -2.593 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.645 -0.264 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.385 -1.429 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.387 -0.612 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.390 -0.847 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.132 -1.196 2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.947 -2.428 3.013 1.00 0.00 H new ATOM 251 N LYS A 16 -3.750 -6.399 -0.332 1.00 0.00 N ATOM 252 CA LYS A 16 -3.759 -7.803 0.027 1.00 0.00 C ATOM 253 C LYS A 16 -2.666 -8.540 -0.735 1.00 0.00 C ATOM 254 O LYS A 16 -2.661 -9.767 -0.785 1.00 0.00 O ATOM 255 CB LYS A 16 -5.129 -8.398 -0.284 1.00 0.00 C ATOM 256 CG LYS A 16 -5.570 -9.290 0.873 1.00 0.00 C ATOM 257 CD LYS A 16 -4.826 -10.620 0.803 1.00 0.00 C ATOM 258 CE LYS A 16 -5.474 -11.617 1.759 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.553 -12.719 2.077 1.00 0.00 N ATOM 0 H LYS A 16 -4.580 -6.089 -0.837 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.564 -7.909 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.856 -7.601 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.085 -8.976 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.367 -8.797 1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.646 -9.460 0.825 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.849 -11.009 -0.215 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.778 -10.477 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.768 -11.108 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.384 -12.017 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.018 -13.383 2.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.293 -13.218 1.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.696 -12.337 2.525 1.00 0.00 H new ATOM 273 N LYS A 17 -1.739 -7.785 -1.329 1.00 0.00 N ATOM 274 CA LYS A 17 -0.648 -8.370 -2.084 1.00 0.00 C ATOM 275 C LYS A 17 0.387 -7.303 -2.409 1.00 0.00 C ATOM 276 O LYS A 17 1.537 -7.620 -2.705 1.00 0.00 O ATOM 277 CB LYS A 17 -1.195 -9.000 -3.362 1.00 0.00 C ATOM 278 CG LYS A 17 -0.334 -8.574 -4.547 1.00 0.00 C ATOM 279 CD LYS A 17 -0.386 -7.056 -4.695 1.00 0.00 C ATOM 280 CE LYS A 17 -0.832 -6.697 -6.109 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.778 -5.570 -6.095 1.00 0.00 N ATOM 0 H LYS A 17 -1.729 -6.766 -1.297 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.165 -9.146 -1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.198 -10.086 -3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.228 -8.691 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.695 -8.900 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.691 -9.051 -5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.077 -6.632 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.595 -6.626 -4.492 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.037 -6.439 -6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.300 -7.563 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.118 -5.390 -7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.585 -5.802 -5.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.300 -4.720 -5.732 1.00 0.00 H new ATOM 295 N TRP A 18 -0.023 -6.034 -2.354 1.00 0.00 N ATOM 296 CA TRP A 18 0.873 -4.932 -2.642 1.00 0.00 C ATOM 297 C TRP A 18 1.462 -4.391 -1.347 1.00 0.00 C ATOM 298 O TRP A 18 2.612 -3.959 -1.318 1.00 0.00 O ATOM 299 CB TRP A 18 0.111 -3.839 -3.386 1.00 0.00 C ATOM 300 CG TRP A 18 0.825 -3.268 -4.569 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.488 -3.477 -5.860 1.00 0.00 C ATOM 302 CD2 TRP A 18 1.995 -2.394 -4.599 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.363 -2.798 -6.682 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.314 -2.112 -5.954 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.818 -1.811 -3.619 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.390 -1.298 -6.319 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.901 -0.993 -3.975 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.189 -0.735 -5.320 1.00 0.00 C ATOM 0 H TRP A 18 -0.973 -5.752 -2.111 1.00 0.00 H new ATOM 0 HA TRP A 18 1.692 -5.281 -3.272 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.845 -4.244 -3.718 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.110 -3.031 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.340 -4.083 -6.197 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.313 -2.802 -7.701 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.613 -1.996 -2.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.601 -1.106 -7.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.519 -0.558 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.025 -0.104 -5.585 1.00 0.00 H new ATOM 319 N LYS A 19 0.670 -4.416 -0.272 1.00 0.00 N ATOM 320 CA LYS A 19 1.117 -3.930 1.017 1.00 0.00 C ATOM 321 C LYS A 19 2.413 -4.623 1.412 1.00 0.00 C ATOM 322 O LYS A 19 3.363 -3.972 1.840 1.00 0.00 O ATOM 323 CB LYS A 19 0.031 -4.182 2.059 1.00 0.00 C ATOM 324 CG LYS A 19 0.293 -5.514 2.755 1.00 0.00 C ATOM 325 CD LYS A 19 -0.776 -5.753 3.818 1.00 0.00 C ATOM 326 CE LYS A 19 -0.275 -6.791 4.819 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.646 -8.151 4.398 1.00 0.00 N ATOM 0 H LYS A 19 -0.286 -4.771 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 19 1.306 -2.858 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.019 -3.374 2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.949 -4.195 1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.284 -6.325 2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.282 -5.508 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.009 -4.820 4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.698 -6.098 3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.809 -6.718 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.694 -6.584 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.294 -8.838 5.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.681 -8.224 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.225 -8.354 3.469 1.00 0.00 H new ATOM 341 N MET A 20 2.450 -5.950 1.266 1.00 0.00 N ATOM 342 CA MET A 20 3.628 -6.722 1.610 1.00 0.00 C ATOM 343 C MET A 20 4.881 -5.897 1.353 1.00 0.00 C ATOM 344 O MET A 20 5.829 -5.944 2.134 1.00 0.00 O ATOM 345 CB MET A 20 3.650 -8.007 0.787 1.00 0.00 C ATOM 346 CG MET A 20 3.238 -7.698 -0.650 1.00 0.00 C ATOM 347 SD MET A 20 4.629 -7.538 -1.796 1.00 0.00 S ATOM 348 CE MET A 20 4.003 -6.185 -2.823 1.00 0.00 C ATOM 0 H MET A 20 1.672 -6.505 0.911 1.00 0.00 H new ATOM 0 HA MET A 20 3.600 -6.982 2.668 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.648 -8.446 0.804 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.972 -8.741 1.221 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.577 -8.488 -1.005 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.663 -6.772 -0.661 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.816 -5.779 -3.425 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.217 -6.560 -3.479 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.598 -5.400 -2.184 1.00 0.00 H new ATOM 358 N ARG A 21 4.882 -5.138 0.255 1.00 0.00 N ATOM 359 CA ARG A 21 6.016 -4.307 -0.099 1.00 0.00 C ATOM 360 C ARG A 21 5.732 -2.860 0.277 1.00 0.00 C ATOM 361 O ARG A 21 6.644 -2.124 0.649 1.00 0.00 O ATOM 362 CB ARG A 21 6.289 -4.433 -1.595 1.00 0.00 C ATOM 363 CG ARG A 21 7.784 -4.271 -1.855 1.00 0.00 C ATOM 364 CD ARG A 21 8.182 -5.101 -3.072 1.00 0.00 C ATOM 365 NE ARG A 21 8.537 -4.241 -4.201 1.00 0.00 N ATOM 366 CZ ARG A 21 8.693 -4.707 -5.448 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.521 -6.011 -5.702 1.00 0.00 N ATOM 368 NH2 ARG A 21 9.020 -3.868 -6.441 1.00 0.00 N ATOM 0 H ARG A 21 4.103 -5.087 -0.401 1.00 0.00 H new ATOM 0 HA ARG A 21 6.899 -4.637 0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.949 -5.403 -1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.730 -3.675 -2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.023 -3.221 -2.024 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.353 -4.591 -0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.027 -5.742 -2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.358 -5.756 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 21 8.672 -3.244 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.271 -6.649 -4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.640 -6.366 -6.651 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.150 -2.875 -6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.139 -4.223 -7.390 1.00 0.00 H new ATOM 382 N ARG A 22 4.465 -2.454 0.180 1.00 0.00 N ATOM 383 CA ARG A 22 4.068 -1.099 0.510 1.00 0.00 C ATOM 384 C ARG A 22 3.883 -0.968 2.015 1.00 0.00 C ATOM 385 O ARG A 22 3.118 -0.124 2.476 1.00 0.00 O ATOM 386 CB ARG A 22 2.776 -0.755 -0.226 1.00 0.00 C ATOM 387 CG ARG A 22 2.839 0.688 -0.717 1.00 0.00 C ATOM 388 CD ARG A 22 2.320 1.620 0.374 1.00 0.00 C ATOM 389 NE ARG A 22 3.379 1.955 1.326 1.00 0.00 N ATOM 390 CZ ARG A 22 3.367 3.076 2.060 1.00 0.00 C ATOM 391 NH1 ARG A 22 2.355 3.946 1.939 1.00 0.00 N ATOM 392 NH2 ARG A 22 4.368 3.329 2.915 1.00 0.00 N ATOM 0 H ARG A 22 3.699 -3.053 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 22 4.845 -0.402 0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.634 -1.431 -1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.921 -0.888 0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.865 0.950 -0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.242 0.802 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.930 2.532 -0.077 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.491 1.145 0.899 1.00 0.00 H new ATOM 0 HE ARG A 22 4.160 1.308 1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.593 3.755 1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.346 4.799 2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.139 2.668 3.007 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.358 4.183 3.473 1.00 0.00 H new ATOM 406 N ASN A 23 4.588 -1.804 2.780 1.00 0.00 N ATOM 407 CA ASN A 23 4.497 -1.774 4.226 1.00 0.00 C ATOM 408 C ASN A 23 5.838 -2.154 4.838 1.00 0.00 C ATOM 409 O ASN A 23 5.910 -2.503 6.014 1.00 0.00 O ATOM 410 CB ASN A 23 3.403 -2.734 4.685 1.00 0.00 C ATOM 411 CG ASN A 23 2.490 -2.069 5.705 1.00 0.00 C ATOM 412 OD1 ASN A 23 1.476 -1.477 5.340 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.850 -2.168 6.986 1.00 0.00 N ATOM 0 H ASN A 23 5.228 -2.509 2.413 1.00 0.00 H new ATOM 0 HA ASN A 23 4.243 -0.767 4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.817 -3.062 3.826 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.855 -3.625 5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.274 -1.742 7.712 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.701 -2.670 7.239 1.00 0.00 H new ATOM 420 N GLN A 24 6.903 -2.084 4.036 1.00 0.00 N ATOM 421 CA GLN A 24 8.234 -2.420 4.501 1.00 0.00 C ATOM 422 C GLN A 24 9.246 -1.443 3.921 1.00 0.00 C ATOM 423 O GLN A 24 9.346 -0.306 4.377 1.00 0.00 O ATOM 424 CB GLN A 24 8.567 -3.852 4.090 1.00 0.00 C ATOM 425 CG GLN A 24 7.910 -4.163 2.749 1.00 0.00 C ATOM 426 CD GLN A 24 8.323 -5.540 2.249 1.00 0.00 C ATOM 427 OE1 GLN A 24 7.913 -6.555 2.809 1.00 0.00 O ATOM 428 NE2 GLN A 24 9.138 -5.574 1.192 1.00 0.00 N ATOM 0 H GLN A 24 6.860 -1.795 3.059 1.00 0.00 H new ATOM 0 HA GLN A 24 8.273 -2.348 5.588 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.647 -3.978 4.016 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.216 -4.550 4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.826 -4.119 2.852 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.192 -3.406 2.017 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.451 -4.704 0.761 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.447 -6.470 0.815 1.00 0.00 H new ATOM 437 N PHE A 25 9.998 -1.888 2.911 1.00 0.00 N ATOM 438 CA PHE A 25 10.995 -1.050 2.276 1.00 0.00 C ATOM 439 C PHE A 25 10.324 0.151 1.626 1.00 0.00 C ATOM 440 O PHE A 25 11.000 1.052 1.135 1.00 0.00 O ATOM 441 CB PHE A 25 11.760 -1.869 1.240 1.00 0.00 C ATOM 442 CG PHE A 25 12.494 -1.024 0.227 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.776 -0.228 -0.673 1.00 0.00 C ATOM 444 CD2 PHE A 25 13.894 -1.039 0.184 1.00 0.00 C ATOM 445 CE1 PHE A 25 12.456 0.554 -1.614 1.00 0.00 C ATOM 446 CE2 PHE A 25 14.574 -0.258 -0.757 1.00 0.00 C ATOM 447 CZ PHE A 25 13.855 0.539 -1.656 1.00 0.00 C ATOM 0 H PHE A 25 9.928 -2.828 2.521 1.00 0.00 H new ATOM 0 HA PHE A 25 11.699 -0.685 3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.476 -2.511 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.062 -2.523 0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.697 -0.217 -0.641 1.00 0.00 H new ATOM 0 HD2 PHE A 25 14.449 -1.654 0.877 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.901 1.169 -2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 25 15.653 -0.270 -0.790 1.00 0.00 H new ATOM 0 HZ PHE A 25 14.380 1.142 -2.382 1.00 0.00 H new ATOM 457 N TRP A 26 8.989 0.164 1.624 1.00 0.00 N ATOM 458 CA TRP A 26 8.238 1.255 1.037 1.00 0.00 C ATOM 459 C TRP A 26 8.244 2.453 1.976 1.00 0.00 C ATOM 460 O TRP A 26 8.767 3.511 1.634 1.00 0.00 O ATOM 461 CB TRP A 26 6.811 0.796 0.754 1.00 0.00 C ATOM 462 CG TRP A 26 6.483 0.612 -0.693 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.672 -0.525 -1.398 1.00 0.00 C ATOM 464 CD2 TRP A 26 5.912 1.573 -1.632 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.260 -0.335 -2.700 1.00 0.00 N ATOM 466 CE2 TRP A 26 5.782 0.944 -2.900 1.00 0.00 C ATOM 467 CE3 TRP A 26 5.491 2.912 -1.543 1.00 0.00 C ATOM 468 CZ2 TRP A 26 5.263 1.605 -4.017 1.00 0.00 C ATOM 469 CZ3 TRP A 26 4.969 3.584 -2.657 1.00 0.00 C ATOM 470 CH2 TRP A 26 4.854 2.936 -3.893 1.00 0.00 C ATOM 0 H TRP A 26 8.412 -0.575 2.026 1.00 0.00 H new ATOM 0 HA TRP A 26 8.702 1.555 0.097 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.639 -0.147 1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.120 1.524 1.178 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.083 -1.442 -1.002 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.303 -1.051 -3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.571 3.432 -0.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.179 1.094 -4.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.652 4.612 -2.561 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.451 3.462 -4.746 1.00 0.00 H new ATOM 481 N VAL A 27 7.658 2.283 3.164 1.00 0.00 N ATOM 482 CA VAL A 27 7.597 3.347 4.145 1.00 0.00 C ATOM 483 C VAL A 27 8.816 4.248 4.003 1.00 0.00 C ATOM 484 O VAL A 27 8.727 5.454 4.223 1.00 0.00 O ATOM 485 CB VAL A 27 7.531 2.743 5.545 1.00 0.00 C ATOM 486 CG1 VAL A 27 6.323 1.816 5.643 1.00 0.00 C ATOM 487 CG2 VAL A 27 8.806 1.949 5.817 1.00 0.00 C ATOM 0 H VAL A 27 7.220 1.411 3.462 1.00 0.00 H new ATOM 0 HA VAL A 27 6.703 3.949 3.981 1.00 0.00 H new ATOM 0 HB VAL A 27 7.436 3.541 6.281 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.276 1.384 6.643 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.413 2.383 5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.417 1.017 4.907 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.760 1.517 6.817 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.901 1.151 5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.669 2.611 5.748 1.00 0.00 H new ATOM 497 N LYS A 28 9.956 3.660 3.635 1.00 0.00 N ATOM 498 CA LYS A 28 11.183 4.413 3.466 1.00 0.00 C ATOM 499 C LYS A 28 11.166 5.137 2.126 1.00 0.00 C ATOM 500 O LYS A 28 11.643 6.264 2.021 1.00 0.00 O ATOM 501 CB LYS A 28 12.376 3.466 3.553 1.00 0.00 C ATOM 502 CG LYS A 28 12.480 2.909 4.970 1.00 0.00 C ATOM 503 CD LYS A 28 13.015 3.990 5.905 1.00 0.00 C ATOM 504 CE LYS A 28 12.202 3.996 7.196 1.00 0.00 C ATOM 505 NZ LYS A 28 13.080 4.071 8.373 1.00 0.00 N ATOM 0 H LYS A 28 10.047 2.661 3.450 1.00 0.00 H new ATOM 0 HA LYS A 28 11.268 5.158 4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.260 2.651 2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.293 3.993 3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.502 2.570 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.141 2.042 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.066 3.806 6.126 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.956 4.965 5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.517 4.844 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.592 3.094 7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.502 4.074 9.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.716 3.249 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.643 4.944 8.331 1.00 0.00 H new ATOM 519 N VAL A 29 10.615 4.483 1.101 1.00 0.00 N ATOM 520 CA VAL A 29 10.539 5.065 -0.224 1.00 0.00 C ATOM 521 C VAL A 29 10.122 6.525 -0.122 1.00 0.00 C ATOM 522 O VAL A 29 10.330 7.298 -1.054 1.00 0.00 O ATOM 523 CB VAL A 29 9.543 4.275 -1.069 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.247 5.041 -2.355 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.137 2.912 -1.413 1.00 0.00 C ATOM 0 H VAL A 29 10.216 3.547 1.172 1.00 0.00 H new ATOM 0 HA VAL A 29 11.517 5.020 -0.703 1.00 0.00 H new ATOM 0 HB VAL A 29 8.619 4.137 -0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.536 4.477 -2.959 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.823 6.015 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.171 5.179 -2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.426 2.347 -2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.061 3.049 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.348 2.365 -0.494 1.00 0.00 H new ATOM 535 N GLN A 30 9.530 6.901 1.014 1.00 0.00 N ATOM 536 CA GLN A 30 9.088 8.264 1.230 1.00 0.00 C ATOM 537 C GLN A 30 10.139 9.029 2.022 1.00 0.00 C ATOM 538 O GLN A 30 10.418 10.189 1.726 1.00 0.00 O ATOM 539 CB GLN A 30 7.754 8.252 1.973 1.00 0.00 C ATOM 540 CG GLN A 30 8.004 8.399 3.471 1.00 0.00 C ATOM 541 CD GLN A 30 6.727 8.151 4.261 1.00 0.00 C ATOM 542 OE1 GLN A 30 5.645 8.068 3.685 1.00 0.00 O ATOM 543 NE2 GLN A 30 6.856 8.034 5.584 1.00 0.00 N ATOM 0 H GLN A 30 9.349 6.272 1.796 1.00 0.00 H new ATOM 0 HA GLN A 30 8.952 8.763 0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.121 9.065 1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.222 7.322 1.772 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.774 7.695 3.786 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.380 9.399 3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.777 8.111 6.015 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.033 7.868 6.164 1.00 0.00 H new