USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 179:sc= -0.564 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -125:sc= 0.667 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.183 K(o=-0.18,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.599 -6.014 -7.265 1.00 0.00 N ATOM 2 CA GLU A 1 -12.324 -5.102 -6.124 1.00 0.00 C ATOM 3 C GLU A 1 -12.541 -5.807 -4.789 1.00 0.00 C ATOM 4 O GLU A 1 -13.604 -5.690 -4.180 1.00 0.00 O ATOM 5 CB GLU A 1 -13.251 -3.889 -6.236 1.00 0.00 C ATOM 6 CG GLU A 1 -12.944 -2.795 -5.227 1.00 0.00 C ATOM 7 CD GLU A 1 -13.871 -2.832 -4.028 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.031 -3.267 -4.187 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.436 -2.426 -2.930 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.443 -5.507 -8.160 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.961 -6.834 -7.216 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.586 -6.340 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.282 -4.785 -6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.175 -3.476 -7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.282 -4.216 -6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.913 -2.897 -4.888 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.025 -1.823 -5.714 1.00 0.00 H new ATOM 18 N THR A 2 -11.527 -6.541 -4.343 1.00 0.00 N ATOM 19 CA THR A 2 -11.608 -7.265 -3.079 1.00 0.00 C ATOM 20 C THR A 2 -10.950 -6.473 -1.955 1.00 0.00 C ATOM 21 O THR A 2 -10.440 -5.374 -2.172 1.00 0.00 O ATOM 22 CB THR A 2 -10.943 -8.636 -3.211 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.541 -8.502 -3.356 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.452 -9.437 -4.390 1.00 0.00 C ATOM 0 H THR A 2 -10.641 -6.650 -4.837 1.00 0.00 H new ATOM 0 HA THR A 2 -12.661 -7.401 -2.833 1.00 0.00 H new ATOM 0 HB THR A 2 -11.196 -9.169 -2.294 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.132 -9.390 -3.421 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.939 -10.398 -4.425 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.524 -9.601 -4.282 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.260 -8.889 -5.312 1.00 0.00 H new ATOM 32 N ARG A 3 -10.964 -7.038 -0.752 1.00 0.00 N ATOM 33 CA ARG A 3 -10.369 -6.385 0.408 1.00 0.00 C ATOM 34 C ARG A 3 -8.865 -6.634 0.464 1.00 0.00 C ATOM 35 O ARG A 3 -8.105 -5.799 0.954 1.00 0.00 O ATOM 36 CB ARG A 3 -11.029 -6.884 1.695 1.00 0.00 C ATOM 37 CG ARG A 3 -12.539 -6.716 1.709 1.00 0.00 C ATOM 38 CD ARG A 3 -13.051 -6.399 3.105 1.00 0.00 C ATOM 39 NE ARG A 3 -12.478 -7.288 4.112 1.00 0.00 N ATOM 40 CZ ARG A 3 -12.903 -8.531 4.332 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.902 -9.034 3.619 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.326 -9.272 5.268 1.00 0.00 N ATOM 0 H ARG A 3 -11.381 -7.948 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.537 -5.312 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.788 -7.938 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.604 -6.347 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.824 -5.916 1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.011 -7.629 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.810 -5.366 3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -14.137 -6.485 3.121 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.707 -6.936 4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.349 -8.468 2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.223 -9.987 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.557 -8.890 5.819 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.651 -10.224 5.437 1.00 0.00 H new ATOM 56 N GLU A 4 -8.442 -7.789 -0.041 1.00 0.00 N ATOM 57 CA GLU A 4 -7.029 -8.146 -0.046 1.00 0.00 C ATOM 58 C GLU A 4 -6.258 -7.303 -1.058 1.00 0.00 C ATOM 59 O GLU A 4 -5.104 -6.941 -0.829 1.00 0.00 O ATOM 60 CB GLU A 4 -6.858 -9.634 -0.362 1.00 0.00 C ATOM 61 CG GLU A 4 -5.966 -10.367 0.627 1.00 0.00 C ATOM 62 CD GLU A 4 -6.695 -10.739 1.903 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.191 -9.822 2.592 1.00 0.00 O ATOM 64 OE2 GLU A 4 -6.770 -11.946 2.214 1.00 0.00 O ATOM 0 H GLU A 4 -9.057 -8.492 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.625 -7.946 0.946 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.839 -10.109 -0.375 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.439 -9.739 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.576 -11.271 0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.109 -9.740 0.872 1.00 0.00 H new ATOM 71 N GLN A 5 -6.905 -6.993 -2.177 1.00 0.00 N ATOM 72 CA GLN A 5 -6.281 -6.191 -3.222 1.00 0.00 C ATOM 73 C GLN A 5 -6.250 -4.717 -2.833 1.00 0.00 C ATOM 74 O GLN A 5 -5.305 -3.998 -3.159 1.00 0.00 O ATOM 75 CB GLN A 5 -7.031 -6.365 -4.545 1.00 0.00 C ATOM 76 CG GLN A 5 -6.972 -7.779 -5.098 1.00 0.00 C ATOM 77 CD GLN A 5 -7.579 -7.888 -6.483 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.137 -6.924 -7.007 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.473 -9.068 -7.085 1.00 0.00 N ATOM 0 H GLN A 5 -7.860 -7.285 -2.383 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.255 -6.537 -3.345 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.074 -6.084 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.614 -5.678 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.934 -8.109 -5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.497 -8.452 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.002 -9.840 -6.614 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.863 -9.201 -8.018 1.00 0.00 H new ATOM 88 N ARG A 6 -7.290 -4.272 -2.134 1.00 0.00 N ATOM 89 CA ARG A 6 -7.381 -2.883 -1.701 1.00 0.00 C ATOM 90 C ARG A 6 -6.264 -2.550 -0.719 1.00 0.00 C ATOM 91 O ARG A 6 -5.651 -1.485 -0.796 1.00 0.00 O ATOM 92 CB ARG A 6 -8.740 -2.619 -1.055 1.00 0.00 C ATOM 93 CG ARG A 6 -9.252 -1.204 -1.274 1.00 0.00 C ATOM 94 CD ARG A 6 -10.209 -0.780 -0.172 1.00 0.00 C ATOM 95 NE ARG A 6 -9.501 -0.281 1.005 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.108 0.217 2.080 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.433 0.283 2.130 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.390 0.649 3.107 1.00 0.00 N ATOM 0 H ARG A 6 -8.081 -4.853 -1.856 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.274 -2.244 -2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.467 -3.326 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.667 -2.809 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.410 -0.513 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.757 -1.144 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.876 -0.005 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.833 -1.627 0.112 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.482 -0.316 1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.990 -0.049 1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.894 0.665 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.372 0.600 3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.856 1.030 3.930 1.00 0.00 H new ATOM 112 N ALA A 7 -6.006 -3.469 0.202 1.00 0.00 N ATOM 113 CA ALA A 7 -4.962 -3.281 1.202 1.00 0.00 C ATOM 114 C ALA A 7 -3.606 -3.053 0.542 1.00 0.00 C ATOM 115 O ALA A 7 -2.734 -2.390 1.104 1.00 0.00 O ATOM 116 CB ALA A 7 -4.901 -4.482 2.133 1.00 0.00 C ATOM 0 H ALA A 7 -6.507 -4.355 0.278 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.208 -2.394 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.117 -4.328 2.875 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.860 -4.600 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.682 -5.380 1.555 1.00 0.00 H new ATOM 122 N ILE A 8 -3.437 -3.604 -0.656 1.00 0.00 N ATOM 123 CA ILE A 8 -2.189 -3.461 -1.395 1.00 0.00 C ATOM 124 C ILE A 8 -2.047 -2.056 -1.966 1.00 0.00 C ATOM 125 O ILE A 8 -1.061 -1.364 -1.708 1.00 0.00 O ATOM 126 CB ILE A 8 -2.101 -4.483 -2.546 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.360 -5.896 -2.021 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.744 -4.404 -3.229 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.766 -6.876 -3.100 1.00 0.00 C ATOM 0 H ILE A 8 -4.150 -4.154 -1.135 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.379 -3.646 -0.690 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.867 -4.242 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.459 -6.263 -1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.143 -5.856 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.701 -5.133 -4.038 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.598 -3.403 -3.634 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.041 -4.620 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.933 -7.857 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.684 -6.532 -3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.974 -6.945 -3.845 1.00 0.00 H new ATOM 141 N ARG A 9 -3.038 -1.643 -2.745 1.00 0.00 N ATOM 142 CA ARG A 9 -3.035 -0.320 -3.364 1.00 0.00 C ATOM 143 C ARG A 9 -2.768 0.773 -2.332 1.00 0.00 C ATOM 144 O ARG A 9 -2.113 1.772 -2.626 1.00 0.00 O ATOM 145 CB ARG A 9 -4.370 -0.061 -4.065 1.00 0.00 C ATOM 146 CG ARG A 9 -4.365 -0.433 -5.538 1.00 0.00 C ATOM 147 CD ARG A 9 -5.174 0.554 -6.366 1.00 0.00 C ATOM 148 NE ARG A 9 -6.612 0.360 -6.198 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.535 1.036 -6.880 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.174 1.949 -7.774 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.822 0.799 -6.668 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -2.207 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.232 -0.296 -4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.152 -0.626 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.624 0.994 -3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.339 -0.461 -5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.775 -1.435 -5.662 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.909 1.571 -6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.914 0.443 -7.419 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.927 -0.333 -5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.185 2.136 -7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.885 2.464 -8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.105 0.099 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.529 1.317 -7.190 1.00 0.00 H new ATOM 165 N LEU A 10 -3.282 0.577 -1.122 1.00 0.00 N ATOM 166 CA LEU A 10 -3.098 1.548 -0.049 1.00 0.00 C ATOM 167 C LEU A 10 -1.801 1.286 0.710 1.00 0.00 C ATOM 168 O LEU A 10 -1.198 2.206 1.263 1.00 0.00 O ATOM 169 CB LEU A 10 -4.286 1.507 0.915 1.00 0.00 C ATOM 170 CG LEU A 10 -4.508 0.167 1.615 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.715 0.103 2.911 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.991 -0.052 1.884 1.00 0.00 C ATOM 0 H LEU A 10 -3.828 -0.244 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.038 2.539 -0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.145 2.276 1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.190 1.765 0.364 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.155 -0.628 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.886 -0.859 3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.653 0.216 2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.037 0.906 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.133 -1.011 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.367 0.748 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.536 -0.050 0.940 1.00 0.00 H new ATOM 184 N ALA A 11 -1.376 0.026 0.735 1.00 0.00 N ATOM 185 CA ALA A 11 -0.151 -0.352 1.426 1.00 0.00 C ATOM 186 C ALA A 11 1.079 0.124 0.661 1.00 0.00 C ATOM 187 O ALA A 11 2.113 0.429 1.257 1.00 0.00 O ATOM 188 CB ALA A 11 -0.100 -1.860 1.623 1.00 0.00 C ATOM 0 H ALA A 11 -1.863 -0.749 0.284 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.150 0.132 2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.821 -2.128 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.956 -2.178 2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.128 -2.355 0.652 1.00 0.00 H new ATOM 194 N ARG A 12 0.960 0.186 -0.660 1.00 0.00 N ATOM 195 CA ARG A 12 2.061 0.627 -1.509 1.00 0.00 C ATOM 196 C ARG A 12 1.553 1.512 -2.641 1.00 0.00 C ATOM 197 O ARG A 12 1.345 1.046 -3.762 1.00 0.00 O ATOM 198 CB ARG A 12 2.803 -0.583 -2.084 1.00 0.00 C ATOM 199 CG ARG A 12 1.878 -1.655 -2.636 1.00 0.00 C ATOM 200 CD ARG A 12 2.654 -2.737 -3.371 1.00 0.00 C ATOM 201 NE ARG A 12 2.790 -3.953 -2.573 1.00 0.00 N ATOM 202 CZ ARG A 12 3.091 -5.145 -3.083 1.00 0.00 C ATOM 203 NH1 ARG A 12 3.287 -5.286 -4.388 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.194 -6.199 -2.285 1.00 0.00 N ATOM 0 H ARG A 12 0.111 -0.064 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 12 2.749 1.211 -0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.470 -0.247 -2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.428 -1.020 -1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.311 -2.103 -1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.156 -1.200 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.148 -2.973 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.644 -2.361 -3.629 1.00 0.00 H new ATOM 0 HE ARG A 12 2.646 -3.885 -1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.207 -4.478 -5.006 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.517 -6.202 -4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.043 -6.096 -1.282 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.425 -7.113 -2.675 1.00 0.00 H new ATOM 218 N MET A 13 1.350 2.791 -2.341 1.00 0.00 N ATOM 219 CA MET A 13 0.862 3.741 -3.333 1.00 0.00 C ATOM 220 C MET A 13 1.988 4.630 -3.858 1.00 0.00 C ATOM 221 O MET A 13 1.746 5.548 -4.644 1.00 0.00 O ATOM 222 CB MET A 13 -0.251 4.604 -2.734 1.00 0.00 C ATOM 223 CG MET A 13 -1.463 4.748 -3.641 1.00 0.00 C ATOM 224 SD MET A 13 -1.655 6.420 -4.293 1.00 0.00 S ATOM 225 CE MET A 13 -3.436 6.524 -4.436 1.00 0.00 C ATOM 0 H MET A 13 1.516 3.193 -1.418 1.00 0.00 H new ATOM 0 HA MET A 13 0.465 3.171 -4.173 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.567 4.169 -1.786 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.147 5.594 -2.513 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.375 4.047 -4.471 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.361 4.474 -3.086 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.713 7.503 -4.827 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.793 5.748 -5.114 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.889 6.384 -3.454 1.00 0.00 H new ATOM 235 N SER A 14 3.220 4.359 -3.427 1.00 0.00 N ATOM 236 CA SER A 14 4.371 5.141 -3.864 1.00 0.00 C ATOM 237 C SER A 14 4.147 6.632 -3.604 1.00 0.00 C ATOM 238 O SER A 14 3.338 7.005 -2.755 1.00 0.00 O ATOM 239 CB SER A 14 4.636 4.889 -5.350 1.00 0.00 C ATOM 240 OG SER A 14 5.785 5.592 -5.793 1.00 0.00 O ATOM 0 H SER A 14 3.444 3.605 -2.777 1.00 0.00 H new ATOM 0 HA SER A 14 5.243 4.828 -3.290 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.771 3.821 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.769 5.199 -5.934 1.00 0.00 H new ATOM 0 HG SER A 14 5.550 6.152 -6.562 1.00 0.00 H new ATOM 246 N ALA A 15 4.872 7.481 -4.331 1.00 0.00 N ATOM 247 CA ALA A 15 4.750 8.927 -4.165 1.00 0.00 C ATOM 248 C ALA A 15 5.180 9.355 -2.771 1.00 0.00 C ATOM 249 O ALA A 15 4.836 10.439 -2.301 1.00 0.00 O ATOM 250 CB ALA A 15 3.327 9.370 -4.438 1.00 0.00 C ATOM 0 H ALA A 15 5.548 7.193 -5.038 1.00 0.00 H new ATOM 0 HA ALA A 15 5.412 9.408 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.251 10.450 -4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.053 9.105 -5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.651 8.874 -3.741 1.00 0.00 H new ATOM 256 N TYR A 16 5.931 8.487 -2.121 1.00 0.00 N ATOM 257 CA TYR A 16 6.428 8.735 -0.777 1.00 0.00 C ATOM 258 C TYR A 16 7.508 7.714 -0.423 1.00 0.00 C ATOM 259 O TYR A 16 8.091 7.090 -1.310 1.00 0.00 O ATOM 260 CB TYR A 16 5.272 8.664 0.226 1.00 0.00 C ATOM 261 CG TYR A 16 5.095 9.927 1.044 1.00 0.00 C ATOM 262 CD1 TYR A 16 4.306 10.971 0.578 1.00 0.00 C ATOM 263 CD2 TYR A 16 5.715 10.074 2.279 1.00 0.00 C ATOM 264 CE1 TYR A 16 4.140 12.126 1.319 1.00 0.00 C ATOM 265 CE2 TYR A 16 5.553 11.225 3.025 1.00 0.00 C ATOM 266 CZ TYR A 16 4.766 12.249 2.540 1.00 0.00 C ATOM 267 OH TYR A 16 4.602 13.397 3.280 1.00 0.00 O ATOM 0 H TYR A 16 6.216 7.588 -2.509 1.00 0.00 H new ATOM 0 HA TYR A 16 6.867 9.732 -0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.347 8.459 -0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.440 7.825 0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.814 10.879 -0.379 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.333 9.275 2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.523 12.928 0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.040 11.323 3.984 1.00 0.00 H new ATOM 0 HH TYR A 16 5.109 13.323 4.115 1.00 0.00 H new ATOM 277 N ALA A 17 7.771 7.540 0.868 1.00 0.00 N ATOM 278 CA ALA A 17 8.778 6.587 1.317 1.00 0.00 C ATOM 279 C ALA A 17 10.179 7.046 0.929 1.00 0.00 C ATOM 280 O ALA A 17 10.344 7.920 0.077 1.00 0.00 O ATOM 281 CB ALA A 17 8.493 5.207 0.738 1.00 0.00 C ATOM 0 H ALA A 17 7.302 8.045 1.620 1.00 0.00 H new ATOM 0 HA ALA A 17 8.731 6.530 2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.253 4.505 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.511 4.869 1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.512 5.258 -0.351 1.00 0.00 H new ATOM 287 N ALA A 18 11.188 6.451 1.558 1.00 0.00 N ATOM 288 CA ALA A 18 12.575 6.798 1.279 1.00 0.00 C ATOM 289 C ALA A 18 12.916 6.562 -0.188 1.00 0.00 C ATOM 290 O ALA A 18 13.309 5.461 -0.576 1.00 0.00 O ATOM 291 CB ALA A 18 13.508 5.999 2.178 1.00 0.00 C ATOM 0 H ALA A 18 11.069 5.725 2.265 1.00 0.00 H new ATOM 0 HA ALA A 18 12.709 7.860 1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.542 6.267 1.960 1.00 0.00 H new ATOM 0 HB2 ALA A 18 13.288 6.223 3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 18 13.364 4.934 1.997 1.00 0.00 H new ATOM 297 N ARG A 19 12.762 7.602 -1.001 1.00 0.00 N ATOM 298 CA ARG A 19 13.053 7.507 -2.428 1.00 0.00 C ATOM 299 C ARG A 19 13.047 8.888 -3.077 1.00 0.00 C ATOM 300 O ARG A 19 13.999 9.267 -3.759 1.00 0.00 O ATOM 301 CB ARG A 19 12.033 6.600 -3.119 1.00 0.00 C ATOM 302 CG ARG A 19 12.365 6.309 -4.573 1.00 0.00 C ATOM 303 CD ARG A 19 11.670 5.048 -5.064 1.00 0.00 C ATOM 304 NE ARG A 19 12.171 3.848 -4.397 1.00 0.00 N ATOM 305 CZ ARG A 19 11.613 3.305 -3.314 1.00 0.00 C ATOM 306 NH1 ARG A 19 10.539 3.854 -2.760 1.00 0.00 N ATOM 307 NH2 ARG A 19 12.136 2.209 -2.782 1.00 0.00 N ATOM 0 H ARG A 19 12.438 8.520 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 19 14.047 7.076 -2.543 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.969 5.658 -2.574 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.049 7.067 -3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.065 7.155 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.443 6.198 -4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.597 5.136 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.814 4.951 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 19 13.000 3.397 -4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.133 4.699 -3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.120 3.431 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.963 1.783 -3.201 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.711 1.792 -1.954 1.00 0.00 H new ATOM 321 N ARG A 20 11.971 9.636 -2.858 1.00 0.00 N ATOM 322 CA ARG A 20 11.843 10.975 -3.421 1.00 0.00 C ATOM 323 C ARG A 20 11.262 11.943 -2.396 1.00 0.00 C ATOM 324 O ARG A 20 10.566 12.895 -2.752 1.00 0.00 O ATOM 325 CB ARG A 20 10.959 10.945 -4.670 1.00 0.00 C ATOM 326 CG ARG A 20 11.323 12.002 -5.699 1.00 0.00 C ATOM 327 CD ARG A 20 10.625 11.751 -7.026 1.00 0.00 C ATOM 328 NE ARG A 20 10.245 12.996 -7.690 1.00 0.00 N ATOM 329 CZ ARG A 20 9.313 13.827 -7.228 1.00 0.00 C ATOM 330 NH1 ARG A 20 8.664 13.550 -6.104 1.00 0.00 N ATOM 331 NH2 ARG A 20 9.028 14.937 -7.893 1.00 0.00 N ATOM 0 H ARG A 20 11.175 9.338 -2.295 1.00 0.00 H new ATOM 0 HA ARG A 20 12.839 11.322 -3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.031 9.960 -5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.919 11.082 -4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.048 12.987 -5.323 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.402 12.008 -5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.284 11.178 -7.679 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.736 11.144 -6.858 1.00 0.00 H new ATOM 0 HE ARG A 20 10.721 13.243 -8.558 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.878 12.696 -5.589 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.951 14.191 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.522 15.154 -8.758 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.314 15.574 -7.540 1.00 0.00 H new ATOM 345 N LEU A 21 11.551 11.695 -1.123 1.00 0.00 N ATOM 346 CA LEU A 21 11.056 12.547 -0.047 1.00 0.00 C ATOM 347 C LEU A 21 12.004 12.520 1.148 1.00 0.00 C ATOM 348 O LEU A 21 11.577 12.650 2.294 1.00 0.00 O ATOM 349 CB LEU A 21 9.659 12.098 0.386 1.00 0.00 C ATOM 350 CG LEU A 21 8.526 12.511 -0.555 1.00 0.00 C ATOM 351 CD1 LEU A 21 7.180 12.083 0.010 1.00 0.00 C ATOM 352 CD2 LEU A 21 8.553 14.013 -0.793 1.00 0.00 C ATOM 0 H LEU A 21 12.125 10.912 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 21 11.002 13.569 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.656 11.012 0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 21 9.454 12.504 1.377 1.00 0.00 H new ATOM 0 HG LEU A 21 8.672 12.009 -1.511 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.386 12.385 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.163 11.000 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.025 12.557 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.740 14.290 -1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.432 14.534 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.506 14.293 -1.242 1.00 0.00 H new ATOM 364 N ALA A 22 13.293 12.349 0.870 1.00 0.00 N ATOM 365 CA ALA A 22 14.301 12.306 1.923 1.00 0.00 C ATOM 366 C ALA A 22 14.859 13.696 2.206 1.00 0.00 C ATOM 367 O ALA A 22 15.913 14.070 1.691 1.00 0.00 O ATOM 368 CB ALA A 22 15.423 11.352 1.538 1.00 0.00 C ATOM 0 H ALA A 22 13.663 12.238 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 22 13.826 11.943 2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.169 11.329 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 22 15.016 10.351 1.393 1.00 0.00 H new ATOM 0 HB3 ALA A 22 15.888 11.692 0.613 1.00 0.00 H new ATOM 374 N ASN A 23 14.145 14.459 3.028 1.00 0.00 N ATOM 375 CA ASN A 23 14.569 15.808 3.381 1.00 0.00 C ATOM 376 C ASN A 23 15.786 15.774 4.300 1.00 0.00 C ATOM 377 O ASN A 23 16.078 16.811 4.933 1.00 0.00 O ATOM 378 CB ASN A 23 13.423 16.564 4.056 1.00 0.00 C ATOM 379 CG ASN A 23 13.291 17.988 3.550 1.00 0.00 C ATOM 380 OD1 ASN A 23 13.521 18.263 2.373 1.00 0.00 O ATOM 381 ND2 ASN A 23 12.922 18.901 4.441 1.00 0.00 N ATOM 382 OXT ASN A 23 16.435 14.710 4.381 1.00 0.00 O ATOM 0 H ASN A 23 13.270 14.165 3.462 1.00 0.00 H new ATOM 0 HA ASN A 23 14.846 16.327 2.464 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.488 16.032 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 23 13.586 16.578 5.134 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.819 19.876 4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.742 18.627 5.407 1.00 0.00 H new TER 389 ASN A 23