USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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 20 ASN : amide:sc= 1.76 K(o=2.8,f=-4.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -56:sc= 1.06 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.778 K(o=1.1,f=-1.3) USER MOD Set 2.2: A 15 THR OG1 : rot 101:sc= 0.319 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 0.408 K(o=0.41,f=-5.6!) USER MOD Single : A 24 ASN : amide:sc= 0.205 X(o=0.21,f=-0.00087) USER MOD Single : A 26 SER OG : rot 72:sc= 1.2 USER MOD Single : A 27 GLN : amide:sc= -0.154 K(o=-0.15,f=0.37!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.416 -9.725 -6.269 1.00 0.00 N ATOM 73 CA GLY A 5 -4.960 -9.811 -6.181 1.00 0.00 C ATOM 74 C GLY A 5 -4.277 -8.665 -5.431 1.00 0.00 C ATOM 75 O GLY A 5 -3.076 -8.761 -5.194 1.00 0.00 O ATOM 0 HA2 GLY A 5 -4.698 -10.749 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.554 -9.854 -7.192 1.00 0.00 H new ATOM 79 N TRP A 6 -4.984 -7.589 -5.067 1.00 0.00 N ATOM 80 CA TRP A 6 -4.364 -6.462 -4.365 1.00 0.00 C ATOM 81 C TRP A 6 -4.082 -6.774 -2.893 1.00 0.00 C ATOM 82 O TRP A 6 -4.973 -7.174 -2.147 1.00 0.00 O ATOM 83 CB TRP A 6 -5.224 -5.206 -4.507 1.00 0.00 C ATOM 84 CG TRP A 6 -5.171 -4.600 -5.873 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.070 -4.804 -6.858 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.138 -3.745 -6.445 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.707 -4.089 -7.979 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.513 -3.430 -7.786 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.902 -3.247 -5.981 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.707 -2.649 -8.625 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.079 -2.473 -6.818 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.479 -2.178 -8.134 1.00 0.00 C ATOM 0 H TRP A 6 -5.982 -7.476 -5.246 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.398 -6.279 -4.835 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.258 -5.454 -4.268 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.896 -4.466 -3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.944 -5.434 -6.780 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.252 -4.053 -8.840 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.585 -3.463 -4.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.024 -2.414 -9.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.134 -2.103 -6.448 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.838 -1.586 -8.770 1.00 0.00 H new ATOM 103 N GLU A 7 -2.838 -6.534 -2.470 1.00 0.00 N ATOM 104 CA GLU A 7 -2.366 -6.689 -1.095 1.00 0.00 C ATOM 105 C GLU A 7 -1.458 -5.521 -0.676 1.00 0.00 C ATOM 106 O GLU A 7 -0.815 -4.878 -1.511 1.00 0.00 O ATOM 107 CB GLU A 7 -1.663 -8.050 -0.932 1.00 0.00 C ATOM 108 CG GLU A 7 -0.433 -8.234 -1.836 1.00 0.00 C ATOM 109 CD GLU A 7 0.171 -9.633 -1.704 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.561 -10.611 -1.966 1.00 0.00 O ATOM 111 OE2 GLU A 7 1.389 -9.717 -1.416 1.00 0.00 O ATOM 0 H GLU A 7 -2.105 -6.214 -3.102 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.227 -6.668 -0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.357 -8.166 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.379 -8.844 -1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.716 -8.058 -2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.320 -7.488 -1.580 1.00 0.00 H new ATOM 118 N LYS A 8 -1.410 -5.250 0.633 1.00 0.00 N ATOM 119 CA LYS A 8 -0.564 -4.227 1.246 1.00 0.00 C ATOM 120 C LYS A 8 0.871 -4.744 1.388 1.00 0.00 C ATOM 121 O LYS A 8 1.094 -5.921 1.668 1.00 0.00 O ATOM 122 CB LYS A 8 -1.161 -3.856 2.612 1.00 0.00 C ATOM 123 CG LYS A 8 -0.551 -2.572 3.191 1.00 0.00 C ATOM 124 CD LYS A 8 -1.231 -2.209 4.515 1.00 0.00 C ATOM 125 CE LYS A 8 -0.739 -0.840 4.984 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.353 -0.451 6.274 1.00 0.00 N ATOM 0 H LYS A 8 -1.978 -5.754 1.314 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.530 -3.337 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.239 -3.729 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.001 -4.678 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.519 -2.709 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.666 -1.754 2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.313 -2.194 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.009 -2.964 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.346 -0.859 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.974 -0.090 4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.996 0.483 6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.387 -0.409 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.108 -1.153 7.001 1.00 0.00 H new ATOM 140 N ARG A 9 1.838 -3.844 1.224 1.00 0.00 N ATOM 141 CA ARG A 9 3.282 -4.094 1.259 1.00 0.00 C ATOM 142 C ARG A 9 4.015 -2.913 1.903 1.00 0.00 C ATOM 143 O ARG A 9 3.420 -1.865 2.161 1.00 0.00 O ATOM 144 CB ARG A 9 3.779 -4.283 -0.185 1.00 0.00 C ATOM 145 CG ARG A 9 3.260 -5.514 -0.932 1.00 0.00 C ATOM 146 CD ARG A 9 3.740 -6.821 -0.293 1.00 0.00 C ATOM 147 NE ARG A 9 3.433 -7.974 -1.149 1.00 0.00 N ATOM 148 CZ ARG A 9 4.057 -8.388 -2.240 1.00 0.00 C ATOM 149 NH1 ARG A 9 5.096 -7.768 -2.751 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.599 -9.455 -2.835 1.00 0.00 N ATOM 0 H ARG A 9 1.625 -2.861 1.053 1.00 0.00 H new ATOM 0 HA ARG A 9 3.482 -4.987 1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.507 -3.397 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.868 -4.329 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.170 -5.496 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.592 -5.475 -1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.815 -6.770 -0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.265 -6.950 0.679 1.00 0.00 H new ATOM 0 HE ARG A 9 2.629 -8.532 -0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.458 -6.926 -2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.541 -8.129 -3.595 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.786 -9.940 -2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.054 -9.804 -3.679 1.00 0.00 H new ATOM 164 N MET A 10 5.329 -3.057 2.102 1.00 0.00 N ATOM 165 CA MET A 10 6.170 -2.011 2.677 1.00 0.00 C ATOM 166 C MET A 10 7.625 -2.176 2.224 1.00 0.00 C ATOM 167 O MET A 10 8.148 -3.287 2.177 1.00 0.00 O ATOM 168 CB MET A 10 6.074 -2.072 4.212 1.00 0.00 C ATOM 169 CG MET A 10 6.655 -0.820 4.878 1.00 0.00 C ATOM 170 SD MET A 10 6.640 -0.853 6.686 1.00 0.00 S ATOM 171 CE MET A 10 8.060 -1.939 6.986 1.00 0.00 C ATOM 0 H MET A 10 5.839 -3.909 1.866 1.00 0.00 H new ATOM 0 HA MET A 10 5.820 -1.039 2.330 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.030 -2.186 4.505 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.605 -2.953 4.573 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.682 -0.688 4.539 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.093 0.050 4.539 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.198 -2.070 8.059 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.881 -2.909 6.522 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.957 -1.492 6.557 1.00 0.00 H new ATOM 181 N PHE A 11 8.264 -1.056 1.885 1.00 0.00 N ATOM 182 CA PHE A 11 9.692 -0.955 1.594 1.00 0.00 C ATOM 183 C PHE A 11 10.522 -0.906 2.888 1.00 0.00 C ATOM 184 O PHE A 11 10.052 -0.443 3.929 1.00 0.00 O ATOM 185 CB PHE A 11 9.930 0.308 0.755 1.00 0.00 C ATOM 186 CG PHE A 11 9.349 0.234 -0.647 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.009 -0.520 -1.638 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.151 0.903 -0.966 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.474 -0.606 -2.936 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.622 0.824 -2.268 1.00 0.00 C ATOM 191 CZ PHE A 11 8.281 0.067 -3.250 1.00 0.00 C ATOM 0 H PHE A 11 7.782 -0.161 1.803 1.00 0.00 H new ATOM 0 HA PHE A 11 10.010 -1.838 1.039 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.496 1.163 1.273 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.003 0.489 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.929 -1.034 -1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.637 1.478 -0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.980 -1.189 -3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.709 1.346 -2.512 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.871 0.002 -4.247 1.00 0.00 H new ATOM 201 N ALA A 12 11.791 -1.323 2.806 1.00 0.00 N ATOM 202 CA ALA A 12 12.686 -1.479 3.959 1.00 0.00 C ATOM 203 C ALA A 12 12.966 -0.187 4.758 1.00 0.00 C ATOM 204 O ALA A 12 13.443 -0.271 5.887 1.00 0.00 O ATOM 205 CB ALA A 12 13.994 -2.106 3.463 1.00 0.00 C ATOM 0 H ALA A 12 12.233 -1.566 1.920 1.00 0.00 H new ATOM 0 HA ALA A 12 12.173 -2.123 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.678 -2.233 4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.785 -3.078 3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.451 -1.454 2.718 1.00 0.00 H new ATOM 211 N ASN A 13 12.653 0.994 4.209 1.00 0.00 N ATOM 212 CA ASN A 13 12.736 2.272 4.921 1.00 0.00 C ATOM 213 C ASN A 13 11.467 2.613 5.734 1.00 0.00 C ATOM 214 O ASN A 13 11.437 3.660 6.377 1.00 0.00 O ATOM 215 CB ASN A 13 13.067 3.385 3.908 1.00 0.00 C ATOM 216 CG ASN A 13 11.871 3.821 3.071 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.949 3.060 2.789 1.00 0.00 O ATOM 218 ND2 ASN A 13 11.818 5.080 2.682 1.00 0.00 N ATOM 0 H ASN A 13 12.331 1.088 3.246 1.00 0.00 H new ATOM 0 HA ASN A 13 13.531 2.187 5.661 1.00 0.00 H new ATOM 0 HB2 ASN A 13 13.459 4.249 4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.858 3.037 3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.015 5.416 2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.580 5.718 2.913 1.00 0.00 H new ATOM 225 N GLY A 14 10.417 1.779 5.679 1.00 0.00 N ATOM 226 CA GLY A 14 9.141 2.026 6.356 1.00 0.00 C ATOM 227 C GLY A 14 8.051 2.647 5.472 1.00 0.00 C ATOM 228 O GLY A 14 7.066 3.146 6.008 1.00 0.00 O ATOM 0 H GLY A 14 10.434 0.904 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.770 1.083 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.319 2.685 7.206 1.00 0.00 H new ATOM 232 N THR A 15 8.192 2.625 4.137 1.00 0.00 N ATOM 233 CA THR A 15 7.209 3.248 3.232 1.00 0.00 C ATOM 234 C THR A 15 6.221 2.185 2.784 1.00 0.00 C ATOM 235 O THR A 15 6.622 1.170 2.218 1.00 0.00 O ATOM 236 CB THR A 15 7.848 3.839 1.965 1.00 0.00 C ATOM 237 OG1 THR A 15 8.981 4.606 2.270 1.00 0.00 O ATOM 238 CG2 THR A 15 6.874 4.729 1.192 1.00 0.00 C ATOM 0 H THR A 15 8.977 2.183 3.659 1.00 0.00 H new ATOM 0 HA THR A 15 6.735 4.058 3.787 1.00 0.00 H new ATOM 0 HB THR A 15 8.129 2.984 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.789 4.080 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 15 7.368 5.125 0.305 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.005 4.143 0.892 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.553 5.555 1.827 1.00 0.00 H new ATOM 246 N VAL A 16 4.928 2.429 2.992 1.00 0.00 N ATOM 247 CA VAL A 16 3.873 1.444 2.729 1.00 0.00 C ATOM 248 C VAL A 16 3.303 1.665 1.330 1.00 0.00 C ATOM 249 O VAL A 16 3.119 2.802 0.895 1.00 0.00 O ATOM 250 CB VAL A 16 2.774 1.530 3.818 1.00 0.00 C ATOM 251 CG1 VAL A 16 1.327 1.322 3.338 1.00 0.00 C ATOM 252 CG2 VAL A 16 3.043 0.473 4.896 1.00 0.00 C ATOM 0 H VAL A 16 4.578 3.318 3.349 1.00 0.00 H new ATOM 0 HA VAL A 16 4.292 0.439 2.769 1.00 0.00 H new ATOM 0 HB VAL A 16 2.839 2.556 4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.647 1.404 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.077 2.081 2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.231 0.333 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.271 0.531 5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.031 -0.519 4.444 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.018 0.654 5.348 1.00 0.00 H new ATOM 262 N TYR A 17 3.013 0.563 0.636 1.00 0.00 N ATOM 263 CA TYR A 17 2.403 0.582 -0.690 1.00 0.00 C ATOM 264 C TYR A 17 1.468 -0.618 -0.897 1.00 0.00 C ATOM 265 O TYR A 17 1.282 -1.435 0.004 1.00 0.00 O ATOM 266 CB TYR A 17 3.520 0.660 -1.749 1.00 0.00 C ATOM 267 CG TYR A 17 4.247 -0.640 -2.031 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.268 -1.074 -1.166 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.919 -1.405 -3.168 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.983 -2.250 -1.456 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.614 -2.590 -3.454 1.00 0.00 C ATOM 272 CZ TYR A 17 5.661 -3.012 -2.604 1.00 0.00 C ATOM 273 OH TYR A 17 6.325 -4.170 -2.869 1.00 0.00 O ATOM 0 H TYR A 17 3.198 -0.377 0.985 1.00 0.00 H new ATOM 0 HA TYR A 17 1.771 1.464 -0.792 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.087 1.023 -2.681 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.251 1.402 -1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.503 -0.504 -0.279 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.127 -1.077 -3.824 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.779 -2.572 -0.801 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.350 -3.177 -4.321 1.00 0.00 H new ATOM 0 HH TYR A 17 5.976 -4.565 -3.695 1.00 0.00 H new ATOM 283 N TYR A 18 0.876 -0.721 -2.087 1.00 0.00 N ATOM 284 CA TYR A 18 0.017 -1.823 -2.508 1.00 0.00 C ATOM 285 C TYR A 18 0.529 -2.469 -3.793 1.00 0.00 C ATOM 286 O TYR A 18 0.924 -1.776 -4.730 1.00 0.00 O ATOM 287 CB TYR A 18 -1.414 -1.310 -2.675 1.00 0.00 C ATOM 288 CG TYR A 18 -2.052 -1.041 -1.336 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.756 0.147 -0.644 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.867 -2.023 -0.746 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.236 0.333 0.661 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.392 -1.815 0.539 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.063 -0.644 1.256 1.00 0.00 C ATOM 294 OH TYR A 18 -3.550 -0.455 2.513 1.00 0.00 O ATOM 0 H TYR A 18 0.987 -0.011 -2.810 1.00 0.00 H new ATOM 0 HA TYR A 18 0.031 -2.597 -1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.409 -0.396 -3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.005 -2.044 -3.223 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.161 0.914 -1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.089 -2.935 -1.280 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.973 1.224 1.211 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.048 -2.551 0.980 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.102 -1.223 2.769 1.00 0.00 H new ATOM 304 N PHE A 19 0.485 -3.802 -3.821 1.00 0.00 N ATOM 305 CA PHE A 19 0.935 -4.679 -4.900 1.00 0.00 C ATOM 306 C PHE A 19 -0.222 -5.574 -5.350 1.00 0.00 C ATOM 307 O PHE A 19 -0.964 -6.091 -4.516 1.00 0.00 O ATOM 308 CB PHE A 19 2.089 -5.527 -4.343 1.00 0.00 C ATOM 309 CG PHE A 19 2.671 -6.584 -5.267 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.736 -6.245 -6.120 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.209 -7.917 -5.235 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.307 -7.205 -6.972 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.820 -8.889 -6.049 1.00 0.00 C ATOM 314 CZ PHE A 19 3.839 -8.528 -6.944 1.00 0.00 C ATOM 0 H PHE A 19 0.108 -4.332 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 19 1.270 -4.105 -5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.894 -4.854 -4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.740 -6.023 -3.437 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.119 -5.235 -6.120 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.389 -8.191 -4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.103 -6.926 -7.646 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.503 -9.919 -5.985 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.262 -9.266 -7.609 1.00 0.00 H new ATOM 324 N ASN A 20 -0.371 -5.787 -6.658 1.00 0.00 N ATOM 325 CA ASN A 20 -1.330 -6.725 -7.226 1.00 0.00 C ATOM 326 C ASN A 20 -0.652 -8.055 -7.585 1.00 0.00 C ATOM 327 O ASN A 20 0.028 -8.147 -8.604 1.00 0.00 O ATOM 328 CB ASN A 20 -1.987 -6.091 -8.453 1.00 0.00 C ATOM 329 CG ASN A 20 -3.068 -7.010 -8.990 1.00 0.00 C ATOM 330 OD1 ASN A 20 -2.797 -7.853 -9.838 1.00 0.00 O ATOM 331 ND2 ASN A 20 -4.271 -6.906 -8.458 1.00 0.00 N ATOM 0 H ASN A 20 0.184 -5.301 -7.363 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.099 -6.945 -6.485 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.417 -5.125 -8.188 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.238 -5.906 -9.223 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.014 -7.540 -8.750 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.458 -6.191 -7.755 1.00 0.00 H new ATOM 338 N HIS A 21 -0.852 -9.108 -6.790 1.00 0.00 N ATOM 339 CA HIS A 21 -0.185 -10.394 -7.009 1.00 0.00 C ATOM 340 C HIS A 21 -0.662 -11.194 -8.236 1.00 0.00 C ATOM 341 O HIS A 21 -0.132 -12.275 -8.483 1.00 0.00 O ATOM 342 CB HIS A 21 -0.173 -11.203 -5.701 1.00 0.00 C ATOM 343 CG HIS A 21 -1.493 -11.776 -5.240 1.00 0.00 C ATOM 344 ND1 HIS A 21 -1.992 -11.662 -3.964 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.354 -12.581 -5.942 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.141 -12.352 -3.904 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.407 -12.925 -5.090 1.00 0.00 N ATOM 0 H HIS A 21 -1.475 -9.095 -5.983 1.00 0.00 H new ATOM 0 HA HIS A 21 0.844 -10.166 -7.286 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.532 -12.026 -5.818 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.214 -10.562 -4.909 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.564 -11.144 -3.197 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.239 -12.893 -6.969 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.764 -12.435 -3.026 1.00 0.00 H new ATOM 355 N ILE A 22 -1.622 -10.678 -9.021 1.00 0.00 N ATOM 356 CA ILE A 22 -2.018 -11.266 -10.311 1.00 0.00 C ATOM 357 C ILE A 22 -1.244 -10.609 -11.476 1.00 0.00 C ATOM 358 O ILE A 22 -1.120 -11.213 -12.539 1.00 0.00 O ATOM 359 CB ILE A 22 -3.563 -11.192 -10.466 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.244 -12.018 -9.344 1.00 0.00 C ATOM 361 CG2 ILE A 22 -4.042 -11.689 -11.845 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.776 -11.930 -9.313 1.00 0.00 C ATOM 0 H ILE A 22 -2.147 -9.838 -8.778 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.747 -12.321 -10.339 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.847 -10.143 -10.383 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.957 -13.063 -9.458 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.856 -11.684 -8.381 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.128 -11.616 -11.901 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.596 -11.075 -12.628 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.740 -12.727 -11.982 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.159 -12.540 -8.495 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.078 -10.893 -9.164 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.181 -12.294 -10.258 1.00 0.00 H new ATOM 374 N THR A 23 -0.686 -9.402 -11.288 1.00 0.00 N ATOM 375 CA THR A 23 -0.115 -8.593 -12.388 1.00 0.00 C ATOM 376 C THR A 23 1.211 -7.883 -12.087 1.00 0.00 C ATOM 377 O THR A 23 1.901 -7.494 -13.028 1.00 0.00 O ATOM 378 CB THR A 23 -1.108 -7.496 -12.807 1.00 0.00 C ATOM 379 OG1 THR A 23 -1.365 -6.659 -11.702 1.00 0.00 O ATOM 380 CG2 THR A 23 -2.446 -8.029 -13.325 1.00 0.00 C ATOM 0 H THR A 23 -0.616 -8.956 -10.373 1.00 0.00 H new ATOM 0 HA THR A 23 0.080 -9.329 -13.168 1.00 0.00 H new ATOM 0 HB THR A 23 -0.637 -6.959 -13.630 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.682 -7.200 -10.949 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.089 -7.193 -13.599 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.274 -8.656 -14.200 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.929 -8.618 -12.546 1.00 0.00 H new ATOM 388 N ASN A 24 1.588 -7.731 -10.811 1.00 0.00 N ATOM 389 CA ASN A 24 2.686 -6.917 -10.272 1.00 0.00 C ATOM 390 C ASN A 24 2.371 -5.406 -10.248 1.00 0.00 C ATOM 391 O ASN A 24 3.225 -4.626 -9.805 1.00 0.00 O ATOM 392 CB ASN A 24 4.047 -7.209 -10.940 1.00 0.00 C ATOM 393 CG ASN A 24 4.375 -8.688 -11.044 1.00 0.00 C ATOM 394 OD1 ASN A 24 4.946 -9.285 -10.146 1.00 0.00 O ATOM 395 ND2 ASN A 24 4.027 -9.305 -12.155 1.00 0.00 N ATOM 0 H ASN A 24 1.090 -8.216 -10.065 1.00 0.00 H new ATOM 0 HA ASN A 24 2.779 -7.230 -9.232 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.051 -6.775 -11.940 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.834 -6.711 -10.373 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.234 -10.297 -12.274 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.550 -8.791 -12.896 1.00 0.00 H new ATOM 402 N ALA A 25 1.167 -4.971 -10.677 1.00 0.00 N ATOM 403 CA ALA A 25 0.777 -3.559 -10.612 1.00 0.00 C ATOM 404 C ALA A 25 0.988 -3.044 -9.180 1.00 0.00 C ATOM 405 O ALA A 25 0.577 -3.702 -8.223 1.00 0.00 O ATOM 406 CB ALA A 25 -0.668 -3.395 -11.094 1.00 0.00 C ATOM 0 H ALA A 25 0.453 -5.583 -11.071 1.00 0.00 H new ATOM 0 HA ALA A 25 1.400 -2.958 -11.274 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.951 -2.344 -11.043 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.750 -3.744 -12.124 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.332 -3.981 -10.459 1.00 0.00 H new ATOM 412 N SER A 26 1.673 -1.905 -9.033 1.00 0.00 N ATOM 413 CA SER A 26 2.134 -1.432 -7.726 1.00 0.00 C ATOM 414 C SER A 26 2.085 0.089 -7.596 1.00 0.00 C ATOM 415 O SER A 26 2.582 0.790 -8.477 1.00 0.00 O ATOM 416 CB SER A 26 3.582 -1.893 -7.513 1.00 0.00 C ATOM 417 OG SER A 26 3.705 -3.304 -7.534 1.00 0.00 O ATOM 0 H SER A 26 1.921 -1.291 -9.809 1.00 0.00 H new ATOM 0 HA SER A 26 1.464 -1.850 -6.975 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.216 -1.464 -8.289 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.945 -1.513 -6.558 1.00 0.00 H new ATOM 0 HG SER A 26 3.591 -3.629 -8.452 1.00 0.00 H new ATOM 423 N GLN A 27 1.548 0.594 -6.477 1.00 0.00 N ATOM 424 CA GLN A 27 1.558 2.025 -6.137 1.00 0.00 C ATOM 425 C GLN A 27 1.350 2.259 -4.632 1.00 0.00 C ATOM 426 O GLN A 27 0.876 1.374 -3.923 1.00 0.00 O ATOM 427 CB GLN A 27 0.502 2.797 -6.960 1.00 0.00 C ATOM 428 CG GLN A 27 -0.966 2.611 -6.532 1.00 0.00 C ATOM 429 CD GLN A 27 -1.518 1.205 -6.721 1.00 0.00 C ATOM 430 OE1 GLN A 27 -1.225 0.528 -7.692 1.00 0.00 O ATOM 431 NE2 GLN A 27 -2.343 0.727 -5.807 1.00 0.00 N ATOM 0 H GLN A 27 1.089 0.015 -5.774 1.00 0.00 H new ATOM 0 HA GLN A 27 2.545 2.409 -6.395 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.740 3.860 -6.912 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.595 2.496 -8.004 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.060 2.884 -5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.585 3.307 -7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.588 1.293 -4.995 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.735 -0.209 -5.913 1.00 0.00 H new ATOM 440 N PHE A 28 1.645 3.471 -4.146 1.00 0.00 N ATOM 441 CA PHE A 28 1.407 3.856 -2.746 1.00 0.00 C ATOM 442 C PHE A 28 -0.089 3.920 -2.380 1.00 0.00 C ATOM 443 O PHE A 28 -0.477 3.537 -1.278 1.00 0.00 O ATOM 444 CB PHE A 28 2.089 5.204 -2.474 1.00 0.00 C ATOM 445 CG PHE A 28 3.583 5.201 -2.750 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.425 4.340 -2.022 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.132 6.035 -3.744 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.805 4.306 -2.286 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.513 6.003 -4.007 1.00 0.00 C ATOM 450 CZ PHE A 28 6.350 5.138 -3.279 1.00 0.00 C ATOM 0 H PHE A 28 2.056 4.214 -4.711 1.00 0.00 H new ATOM 0 HA PHE A 28 1.837 3.080 -2.113 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.617 5.970 -3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.922 5.482 -1.433 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.009 3.702 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.491 6.700 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.446 3.641 -1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.932 6.644 -4.769 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.410 5.113 -3.483 1.00 0.00 H new