USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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+ 167:sc= 0 (180deg=-0.177) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.396 USER MOD Single : A 5 GLN : amide:sc=-0.00528 X(o=-0.0053,f=-0.33) USER MOD Single : A 13 MET CE :methyl 164:sc= -0.294 (180deg=-0.65) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.139 K(o=-0.14,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.165 -7.497 -7.389 1.00 0.00 N ATOM 2 CA GLU A 1 -12.128 -6.560 -6.753 1.00 0.00 C ATOM 3 C GLU A 1 -12.472 -7.004 -5.334 1.00 0.00 C ATOM 4 O GLU A 1 -13.590 -6.798 -4.862 1.00 0.00 O ATOM 5 CB GLU A 1 -13.392 -6.503 -7.614 1.00 0.00 C ATOM 6 CG GLU A 1 -13.548 -5.198 -8.379 1.00 0.00 C ATOM 7 CD GLU A 1 -13.395 -5.376 -9.877 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.718 -6.472 -10.380 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.951 -4.420 -10.547 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.116 -7.305 -8.410 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.223 -7.367 -6.967 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.480 -8.476 -7.236 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.676 -5.570 -6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.376 -7.331 -8.323 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.264 -6.647 -6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.528 -4.772 -8.166 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.806 -4.483 -8.025 1.00 0.00 H new ATOM 18 N THR A 2 -11.502 -7.612 -4.659 1.00 0.00 N ATOM 19 CA THR A 2 -11.702 -8.083 -3.293 1.00 0.00 C ATOM 20 C THR A 2 -11.199 -7.053 -2.284 1.00 0.00 C ATOM 21 O THR A 2 -10.940 -5.902 -2.636 1.00 0.00 O ATOM 22 CB THR A 2 -10.985 -9.418 -3.083 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.261 -9.940 -1.796 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.481 -9.318 -3.225 1.00 0.00 C ATOM 0 H THR A 2 -10.571 -7.790 -5.035 1.00 0.00 H new ATOM 0 HA THR A 2 -12.771 -8.226 -3.135 1.00 0.00 H new ATOM 0 HB THR A 2 -11.365 -10.075 -3.865 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.795 -10.794 -1.683 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.034 -10.299 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.233 -8.966 -4.226 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.092 -8.617 -2.487 1.00 0.00 H new ATOM 32 N ARG A 3 -11.066 -7.473 -1.030 1.00 0.00 N ATOM 33 CA ARG A 3 -10.598 -6.586 0.027 1.00 0.00 C ATOM 34 C ARG A 3 -9.082 -6.666 0.181 1.00 0.00 C ATOM 35 O ARG A 3 -8.436 -5.691 0.563 1.00 0.00 O ATOM 36 CB ARG A 3 -11.274 -6.940 1.353 1.00 0.00 C ATOM 37 CG ARG A 3 -11.181 -8.414 1.709 1.00 0.00 C ATOM 38 CD ARG A 3 -11.642 -8.675 3.134 1.00 0.00 C ATOM 39 NE ARG A 3 -11.220 -9.989 3.614 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.745 -11.136 3.191 1.00 0.00 C ATOM 41 NH1 ARG A 3 -12.712 -11.137 2.281 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.304 -12.288 3.679 1.00 0.00 N ATOM 0 H ARG A 3 -11.276 -8.422 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.862 -5.565 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.820 -6.353 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.324 -6.652 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.790 -8.995 1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.152 -8.753 1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.242 -7.903 3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.729 -8.603 3.182 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.480 -10.029 4.314 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.057 -10.255 1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.110 -12.020 1.961 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.562 -12.295 4.379 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.707 -13.167 3.354 1.00 0.00 H new ATOM 56 N GLU A 4 -8.522 -7.833 -0.118 1.00 0.00 N ATOM 57 CA GLU A 4 -7.081 -8.038 -0.010 1.00 0.00 C ATOM 58 C GLU A 4 -6.323 -7.115 -0.958 1.00 0.00 C ATOM 59 O GLU A 4 -5.263 -6.591 -0.615 1.00 0.00 O ATOM 60 CB GLU A 4 -6.729 -9.497 -0.311 1.00 0.00 C ATOM 61 CG GLU A 4 -5.610 -10.045 0.559 1.00 0.00 C ATOM 62 CD GLU A 4 -5.127 -11.406 0.098 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.975 -12.236 -0.292 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.901 -11.642 0.129 1.00 0.00 O ATOM 0 H GLU A 4 -9.042 -8.650 -0.437 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.783 -7.801 1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.618 -10.112 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.439 -9.583 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.774 -9.346 0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.958 -10.117 1.590 1.00 0.00 H new ATOM 71 N GLN A 5 -6.871 -6.921 -2.152 1.00 0.00 N ATOM 72 CA GLN A 5 -6.247 -6.062 -3.150 1.00 0.00 C ATOM 73 C GLN A 5 -6.212 -4.611 -2.679 1.00 0.00 C ATOM 74 O GLN A 5 -5.257 -3.884 -2.950 1.00 0.00 O ATOM 75 CB GLN A 5 -6.995 -6.160 -4.481 1.00 0.00 C ATOM 76 CG GLN A 5 -7.094 -7.578 -5.019 1.00 0.00 C ATOM 77 CD GLN A 5 -5.754 -8.127 -5.468 1.00 0.00 C ATOM 78 OE1 GLN A 5 -4.975 -7.435 -6.123 1.00 0.00 O ATOM 79 NE2 GLN A 5 -5.481 -9.378 -5.118 1.00 0.00 N ATOM 0 H GLN A 5 -7.747 -7.348 -2.452 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.221 -6.403 -3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.000 -5.757 -4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.492 -5.535 -5.218 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.508 -8.227 -4.247 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.789 -7.596 -5.858 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.157 -9.915 -4.574 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.595 -9.803 -5.393 1.00 0.00 H new ATOM 88 N ARG A 6 -7.259 -4.197 -1.974 1.00 0.00 N ATOM 89 CA ARG A 6 -7.347 -2.833 -1.467 1.00 0.00 C ATOM 90 C ARG A 6 -6.191 -2.529 -0.522 1.00 0.00 C ATOM 91 O ARG A 6 -5.552 -1.482 -0.622 1.00 0.00 O ATOM 92 CB ARG A 6 -8.680 -2.617 -0.749 1.00 0.00 C ATOM 93 CG ARG A 6 -9.187 -1.186 -0.824 1.00 0.00 C ATOM 94 CD ARG A 6 -10.063 -0.839 0.370 1.00 0.00 C ATOM 95 NE ARG A 6 -9.719 0.459 0.943 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.090 1.624 0.417 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.817 1.657 -0.694 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.735 2.760 1.002 1.00 0.00 N ATOM 0 H ARG A 6 -8.058 -4.786 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.287 -2.152 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.428 -3.282 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.569 -2.900 0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.340 -0.501 -0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.754 -1.048 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.109 -0.834 0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.959 -1.611 1.133 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.161 0.474 1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.094 0.787 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.099 2.553 -1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.177 2.741 1.856 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.020 3.652 0.598 1.00 0.00 H new ATOM 112 N ALA A 7 -5.929 -3.453 0.394 1.00 0.00 N ATOM 113 CA ALA A 7 -4.848 -3.291 1.360 1.00 0.00 C ATOM 114 C ALA A 7 -3.515 -3.057 0.657 1.00 0.00 C ATOM 115 O ALA A 7 -2.633 -2.378 1.184 1.00 0.00 O ATOM 116 CB ALA A 7 -4.763 -4.510 2.265 1.00 0.00 C ATOM 0 H ALA A 7 -6.451 -4.324 0.489 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.066 -2.414 1.970 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.952 -4.376 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.704 -4.631 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.572 -5.398 1.662 1.00 0.00 H new ATOM 122 N ILE A 8 -3.377 -3.624 -0.538 1.00 0.00 N ATOM 123 CA ILE A 8 -2.154 -3.479 -1.317 1.00 0.00 C ATOM 124 C ILE A 8 -2.051 -2.087 -1.926 1.00 0.00 C ATOM 125 O ILE A 8 -1.066 -1.377 -1.720 1.00 0.00 O ATOM 126 CB ILE A 8 -2.088 -4.528 -2.444 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.308 -5.930 -1.874 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.754 -4.445 -3.171 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.199 -6.393 -0.955 1.00 0.00 C ATOM 0 H ILE A 8 -4.098 -4.188 -0.987 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.319 -3.632 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.880 -4.320 -3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.251 -5.947 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.404 -6.637 -2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.724 -5.193 -3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.637 -3.452 -3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.057 -4.631 -2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.424 -7.395 -0.589 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.256 -6.409 -1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.117 -5.709 -0.111 1.00 0.00 H new ATOM 141 N ARG A 9 -3.074 -1.706 -2.681 1.00 0.00 N ATOM 142 CA ARG A 9 -3.110 -0.400 -3.331 1.00 0.00 C ATOM 143 C ARG A 9 -2.826 0.722 -2.335 1.00 0.00 C ATOM 144 O ARG A 9 -2.174 1.711 -2.671 1.00 0.00 O ATOM 145 CB ARG A 9 -4.472 -0.178 -3.993 1.00 0.00 C ATOM 146 CG ARG A 9 -4.524 -0.633 -5.443 1.00 0.00 C ATOM 147 CD ARG A 9 -5.765 -1.466 -5.726 1.00 0.00 C ATOM 148 NE ARG A 9 -6.788 -0.701 -6.435 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.961 -1.204 -6.813 1.00 0.00 C ATOM 150 NH1 ARG A 9 -8.263 -2.470 -6.554 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.835 -0.439 -7.454 1.00 0.00 N ATOM 0 H ARG A 9 -3.894 -2.286 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.331 -0.383 -4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.234 -0.712 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.722 0.882 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.513 0.238 -6.098 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.633 -1.217 -5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.489 -2.338 -6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.175 -1.836 -4.786 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.592 0.276 -6.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.595 -3.064 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.164 -2.850 -6.846 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.608 0.534 -7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.734 -0.824 -7.744 1.00 0.00 H new ATOM 165 N LEU A 10 -3.318 0.562 -1.112 1.00 0.00 N ATOM 166 CA LEU A 10 -3.115 1.562 -0.071 1.00 0.00 C ATOM 167 C LEU A 10 -1.771 1.361 0.626 1.00 0.00 C ATOM 168 O LEU A 10 -1.189 2.308 1.156 1.00 0.00 O ATOM 169 CB LEU A 10 -4.249 1.504 0.955 1.00 0.00 C ATOM 170 CG LEU A 10 -4.392 0.171 1.692 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.502 0.141 2.925 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.846 -0.069 2.074 1.00 0.00 C ATOM 0 H LEU A 10 -3.860 -0.250 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.115 2.544 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.093 2.293 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.188 1.723 0.447 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.073 -0.629 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.619 -0.815 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.462 0.268 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.787 0.949 3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.932 -1.021 2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.189 0.735 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.460 -0.093 1.173 1.00 0.00 H new ATOM 184 N ALA A 11 -1.283 0.124 0.621 1.00 0.00 N ATOM 185 CA ALA A 11 -0.007 -0.195 1.253 1.00 0.00 C ATOM 186 C ALA A 11 1.163 0.017 0.292 1.00 0.00 C ATOM 187 O ALA A 11 2.316 -0.225 0.649 1.00 0.00 O ATOM 188 CB ALA A 11 -0.019 -1.628 1.761 1.00 0.00 C ATOM 0 H ALA A 11 -1.751 -0.672 0.187 1.00 0.00 H new ATOM 0 HA ALA A 11 0.129 0.483 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.938 -1.856 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.819 -1.749 2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.184 -2.309 0.926 1.00 0.00 H new ATOM 194 N ARG A 12 0.864 0.466 -0.925 1.00 0.00 N ATOM 195 CA ARG A 12 1.898 0.705 -1.924 1.00 0.00 C ATOM 196 C ARG A 12 2.116 2.199 -2.138 1.00 0.00 C ATOM 197 O ARG A 12 2.339 2.650 -3.262 1.00 0.00 O ATOM 198 CB ARG A 12 1.520 0.038 -3.248 1.00 0.00 C ATOM 199 CG ARG A 12 2.685 -0.105 -4.212 1.00 0.00 C ATOM 200 CD ARG A 12 2.235 -0.670 -5.550 1.00 0.00 C ATOM 201 NE ARG A 12 1.997 -2.110 -5.483 1.00 0.00 N ATOM 202 CZ ARG A 12 2.966 -3.021 -5.451 1.00 0.00 C ATOM 203 NH1 ARG A 12 4.239 -2.648 -5.482 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.661 -4.311 -5.390 1.00 0.00 N ATOM 0 H ARG A 12 -0.084 0.671 -1.241 1.00 0.00 H new ATOM 0 HA ARG A 12 2.828 0.271 -1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.106 -0.949 -3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.733 0.620 -3.727 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.153 0.867 -4.365 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.441 -0.758 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.322 -0.166 -5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.993 -0.462 -6.305 1.00 0.00 H new ATOM 0 HE ARG A 12 1.031 -2.436 -5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.479 -1.658 -5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.977 -3.351 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.684 -4.604 -5.368 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.403 -5.010 -5.365 1.00 0.00 H new ATOM 218 N MET A 13 2.051 2.963 -1.053 1.00 0.00 N ATOM 219 CA MET A 13 2.243 4.407 -1.122 1.00 0.00 C ATOM 220 C MET A 13 3.007 4.912 0.099 1.00 0.00 C ATOM 221 O MET A 13 2.558 5.824 0.793 1.00 0.00 O ATOM 222 CB MET A 13 0.891 5.117 -1.227 1.00 0.00 C ATOM 223 CG MET A 13 -0.064 4.776 -0.095 1.00 0.00 C ATOM 224 SD MET A 13 -1.294 6.065 0.187 1.00 0.00 S ATOM 225 CE MET A 13 -2.548 5.147 1.078 1.00 0.00 C ATOM 0 H MET A 13 1.867 2.606 -0.115 1.00 0.00 H new ATOM 0 HA MET A 13 2.831 4.630 -2.012 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.056 6.194 -1.240 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.425 4.854 -2.176 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.571 3.838 -0.323 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.506 4.616 0.820 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.230 5.843 1.567 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.106 4.522 0.381 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.072 4.517 1.830 1.00 0.00 H new ATOM 235 N SER A 14 4.166 4.312 0.352 1.00 0.00 N ATOM 236 CA SER A 14 4.994 4.700 1.488 1.00 0.00 C ATOM 237 C SER A 14 6.478 4.612 1.133 1.00 0.00 C ATOM 238 O SER A 14 6.841 4.552 -0.042 1.00 0.00 O ATOM 239 CB SER A 14 4.686 3.811 2.696 1.00 0.00 C ATOM 240 OG SER A 14 4.280 4.588 3.809 1.00 0.00 O ATOM 0 H SER A 14 4.552 3.556 -0.214 1.00 0.00 H new ATOM 0 HA SER A 14 4.763 5.734 1.742 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.900 3.101 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.569 3.228 2.958 1.00 0.00 H new ATOM 0 HG SER A 14 4.087 3.998 4.567 1.00 0.00 H new ATOM 246 N ALA A 15 7.330 4.607 2.153 1.00 0.00 N ATOM 247 CA ALA A 15 8.772 4.532 1.946 1.00 0.00 C ATOM 248 C ALA A 15 9.275 5.718 1.137 1.00 0.00 C ATOM 249 O ALA A 15 10.345 5.671 0.531 1.00 0.00 O ATOM 250 CB ALA A 15 9.132 3.235 1.250 1.00 0.00 C ATOM 0 H ALA A 15 7.047 4.654 3.132 1.00 0.00 H new ATOM 0 HA ALA A 15 9.255 4.561 2.923 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.211 3.190 1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.815 2.392 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.630 3.189 0.284 1.00 0.00 H new ATOM 256 N TYR A 16 8.486 6.776 1.136 1.00 0.00 N ATOM 257 CA TYR A 16 8.817 7.992 0.410 1.00 0.00 C ATOM 258 C TYR A 16 7.817 9.099 0.747 1.00 0.00 C ATOM 259 O TYR A 16 7.170 9.056 1.793 1.00 0.00 O ATOM 260 CB TYR A 16 8.826 7.710 -1.093 1.00 0.00 C ATOM 261 CG TYR A 16 10.119 8.098 -1.776 1.00 0.00 C ATOM 262 CD1 TYR A 16 10.643 9.378 -1.650 1.00 0.00 C ATOM 263 CD2 TYR A 16 10.817 7.179 -2.547 1.00 0.00 C ATOM 264 CE1 TYR A 16 11.824 9.731 -2.275 1.00 0.00 C ATOM 265 CE2 TYR A 16 11.999 7.522 -3.174 1.00 0.00 C ATOM 266 CZ TYR A 16 12.498 8.799 -3.035 1.00 0.00 C ATOM 267 OH TYR A 16 13.675 9.147 -3.658 1.00 0.00 O ATOM 0 H TYR A 16 7.599 6.819 1.637 1.00 0.00 H new ATOM 0 HA TYR A 16 9.810 8.328 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.644 6.648 -1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.002 8.250 -1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 16 10.119 10.110 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.429 6.177 -2.659 1.00 0.00 H new ATOM 0 HE1 TYR A 16 12.217 10.731 -2.169 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.529 6.794 -3.770 1.00 0.00 H new ATOM 0 HH TYR A 16 14.024 8.376 -4.153 1.00 0.00 H new ATOM 277 N ALA A 17 7.687 10.084 -0.138 1.00 0.00 N ATOM 278 CA ALA A 17 6.759 11.187 0.082 1.00 0.00 C ATOM 279 C ALA A 17 7.169 12.015 1.295 1.00 0.00 C ATOM 280 O ALA A 17 6.320 12.556 2.004 1.00 0.00 O ATOM 281 CB ALA A 17 5.343 10.657 0.257 1.00 0.00 C ATOM 0 H ALA A 17 8.211 10.140 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 17 6.788 11.835 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.660 11.491 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.044 10.114 -0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.309 9.986 1.116 1.00 0.00 H new ATOM 287 N ALA A 18 8.474 12.111 1.528 1.00 0.00 N ATOM 288 CA ALA A 18 8.994 12.874 2.654 1.00 0.00 C ATOM 289 C ALA A 18 10.339 13.507 2.315 1.00 0.00 C ATOM 290 O ALA A 18 10.803 13.431 1.176 1.00 0.00 O ATOM 291 CB ALA A 18 9.124 11.983 3.881 1.00 0.00 C ATOM 0 H ALA A 18 9.190 11.669 0.951 1.00 0.00 H new ATOM 0 HA ALA A 18 8.289 13.676 2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.514 12.567 4.715 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.145 11.582 4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.806 11.161 3.663 1.00 0.00 H new ATOM 297 N ARG A 19 10.961 14.132 3.310 1.00 0.00 N ATOM 298 CA ARG A 19 12.254 14.779 3.116 1.00 0.00 C ATOM 299 C ARG A 19 13.396 13.810 3.403 1.00 0.00 C ATOM 300 O ARG A 19 14.284 13.619 2.572 1.00 0.00 O ATOM 301 CB ARG A 19 12.370 16.009 4.020 1.00 0.00 C ATOM 302 CG ARG A 19 12.094 17.320 3.301 1.00 0.00 C ATOM 303 CD ARG A 19 12.733 18.498 4.021 1.00 0.00 C ATOM 304 NE ARG A 19 13.562 19.302 3.127 1.00 0.00 N ATOM 305 CZ ARG A 19 14.797 18.968 2.759 1.00 0.00 C ATOM 306 NH1 ARG A 19 15.350 17.847 3.207 1.00 0.00 N ATOM 307 NH2 ARG A 19 15.482 19.757 1.941 1.00 0.00 N ATOM 0 H ARG A 19 10.591 14.204 4.258 1.00 0.00 H new ATOM 0 HA ARG A 19 12.324 15.094 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.672 15.906 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 19 13.372 16.042 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.477 17.264 2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.018 17.477 3.229 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.953 19.125 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 19 13.342 18.131 4.847 1.00 0.00 H new ATOM 0 HE ARG A 19 13.172 20.171 2.763 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.828 17.237 3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.297 17.596 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.062 20.620 1.594 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.428 19.501 1.659 1.00 0.00 H new ATOM 321 N ARG A 20 13.367 13.203 4.585 1.00 0.00 N ATOM 322 CA ARG A 20 14.401 12.253 4.982 1.00 0.00 C ATOM 323 C ARG A 20 14.151 10.884 4.360 1.00 0.00 C ATOM 324 O ARG A 20 13.010 10.429 4.271 1.00 0.00 O ATOM 325 CB ARG A 20 14.453 12.133 6.507 1.00 0.00 C ATOM 326 CG ARG A 20 15.535 11.188 7.006 1.00 0.00 C ATOM 327 CD ARG A 20 14.941 9.988 7.728 1.00 0.00 C ATOM 328 NE ARG A 20 15.807 9.516 8.806 1.00 0.00 N ATOM 329 CZ ARG A 20 16.885 8.759 8.614 1.00 0.00 C ATOM 330 NH1 ARG A 20 17.234 8.387 7.389 1.00 0.00 N ATOM 331 NH2 ARG A 20 17.616 8.373 9.651 1.00 0.00 N ATOM 0 H ARG A 20 12.640 13.352 5.284 1.00 0.00 H new ATOM 0 HA ARG A 20 15.360 12.625 4.621 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.619 13.121 6.936 1.00 0.00 H new ATOM 0 HB3 ARG A 20 13.485 11.787 6.869 1.00 0.00 H new ATOM 0 HG2 ARG A 20 16.136 10.846 6.164 1.00 0.00 H new ATOM 0 HG3 ARG A 20 16.205 11.724 7.679 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.967 10.256 8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 20 14.776 9.180 7.015 1.00 0.00 H new ATOM 0 HE ARG A 20 15.572 9.782 9.762 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.675 8.681 6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.061 7.807 7.248 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.352 8.656 10.595 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.442 7.793 9.505 1.00 0.00 H new ATOM 345 N LEU A 21 15.226 10.230 3.932 1.00 0.00 N ATOM 346 CA LEU A 21 15.126 8.911 3.320 1.00 0.00 C ATOM 347 C LEU A 21 16.173 7.963 3.896 1.00 0.00 C ATOM 348 O LEU A 21 16.918 8.324 4.806 1.00 0.00 O ATOM 349 CB LEU A 21 15.292 9.017 1.802 1.00 0.00 C ATOM 350 CG LEU A 21 13.987 9.159 1.016 1.00 0.00 C ATOM 351 CD1 LEU A 21 13.080 7.965 1.266 1.00 0.00 C ATOM 352 CD2 LEU A 21 13.281 10.455 1.387 1.00 0.00 C ATOM 0 H LEU A 21 16.177 10.593 3.998 1.00 0.00 H new ATOM 0 HA LEU A 21 14.138 8.507 3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 21 15.927 9.875 1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 21 15.818 8.131 1.447 1.00 0.00 H new ATOM 0 HG LEU A 21 14.226 9.190 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.157 8.084 0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.585 7.052 0.950 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.847 7.901 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.355 10.540 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.054 10.453 2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.928 11.301 1.155 1.00 0.00 H new ATOM 364 N ALA A 22 16.223 6.748 3.358 1.00 0.00 N ATOM 365 CA ALA A 22 17.179 5.749 3.819 1.00 0.00 C ATOM 366 C ALA A 22 18.487 5.841 3.041 1.00 0.00 C ATOM 367 O ALA A 22 18.491 6.139 1.846 1.00 0.00 O ATOM 368 CB ALA A 22 16.585 4.354 3.692 1.00 0.00 C ATOM 0 H ALA A 22 15.613 6.433 2.604 1.00 0.00 H new ATOM 0 HA ALA A 22 17.396 5.946 4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.309 3.617 4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 22 15.681 4.287 4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.339 4.157 2.649 1.00 0.00 H new ATOM 374 N ASN A 23 19.596 5.583 3.726 1.00 0.00 N ATOM 375 CA ASN A 23 20.912 5.637 3.098 1.00 0.00 C ATOM 376 C ASN A 23 21.968 4.998 3.994 1.00 0.00 C ATOM 377 O ASN A 23 21.594 4.457 5.056 1.00 0.00 O ATOM 378 CB ASN A 23 21.295 7.085 2.792 1.00 0.00 C ATOM 379 CG ASN A 23 22.307 7.191 1.668 1.00 0.00 C ATOM 380 OD1 ASN A 23 22.358 6.337 0.782 1.00 0.00 O ATOM 381 ND2 ASN A 23 23.119 8.241 1.699 1.00 0.00 N ATOM 382 OXT ASN A 23 23.162 5.044 3.627 1.00 0.00 O ATOM 0 H ASN A 23 19.610 5.335 4.715 1.00 0.00 H new ATOM 0 HA ASN A 23 20.865 5.076 2.165 1.00 0.00 H new ATOM 0 HB2 ASN A 23 20.399 7.646 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.704 7.547 3.690 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.821 8.365 0.969 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.041 8.924 2.453 1.00 0.00 H new TER 389 ASN A 23