USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 10 HIS : no HE2:sc= 0.57 K(o=0.68,f=-0.83) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 133:sc= 0.113 (180deg=-0.174) USER MOD Set 2.1: A 2 ASN : amide:sc= -1.86! C(o=-2.4!,f=-3.8!) USER MOD Set 2.2: A 8 MET CE :methyl -121:sc= -0.54 (180deg=-0.66) USER MOD Single : A 1 ARG N :NH3+ -162:sc= -0.104 (180deg=-0.565) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.16 K(o=1.2,f=-9!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 70:sc= 0.949 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.861 -7.407 -3.492 1.00 0.00 N ATOM 2 CA ARG A 1 9.239 -7.757 -2.128 1.00 0.00 C ATOM 3 C ARG A 1 9.597 -6.502 -1.416 1.00 0.00 C ATOM 4 O ARG A 1 10.285 -5.645 -1.965 1.00 0.00 O ATOM 5 CB ARG A 1 10.414 -8.719 -2.126 1.00 0.00 C ATOM 6 CG ARG A 1 10.149 -9.952 -2.939 1.00 0.00 C ATOM 7 CD ARG A 1 11.331 -10.879 -2.952 1.00 0.00 C ATOM 8 NE ARG A 1 11.109 -12.018 -3.848 1.00 0.00 N ATOM 9 CZ ARG A 1 11.606 -13.237 -3.664 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.086 -13.585 -2.479 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.548 -14.124 -4.648 1.00 0.00 N ATOM 0 H1 ARG A 1 8.325 -8.191 -3.916 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.271 -6.551 -3.480 1.00 0.00 H new ATOM 0 H3 ARG A 1 9.717 -7.229 -4.055 1.00 0.00 H new ATOM 0 HA ARG A 1 8.408 -8.253 -1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.295 -8.212 -2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.642 -9.007 -1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.282 -10.474 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.900 -9.666 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.220 -10.333 -3.269 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.522 -11.241 -1.942 1.00 0.00 H new ATOM 0 HE ARG A 1 10.530 -11.864 -4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.074 -12.917 -1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.467 -14.520 -2.338 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.124 -13.869 -5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.928 -15.061 -4.513 1.00 0.00 H new ATOM 27 N ASN A 2 9.149 -6.377 -0.211 1.00 0.00 N ATOM 28 CA ASN A 2 9.287 -5.142 0.494 1.00 0.00 C ATOM 29 C ASN A 2 10.365 -5.247 1.536 1.00 0.00 C ATOM 30 O ASN A 2 10.484 -6.262 2.206 1.00 0.00 O ATOM 31 CB ASN A 2 7.950 -4.691 1.127 1.00 0.00 C ATOM 32 CG ASN A 2 6.774 -4.582 0.132 1.00 0.00 C ATOM 33 OD1 ASN A 2 6.671 -5.334 -0.829 1.00 0.00 O ATOM 34 ND2 ASN A 2 5.903 -3.637 0.345 1.00 0.00 N ATOM 0 H ASN A 2 8.681 -7.118 0.310 1.00 0.00 H new ATOM 0 HA ASN A 2 9.576 -4.379 -0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.679 -5.395 1.914 1.00 0.00 H new ATOM 0 HB3 ASN A 2 8.097 -3.722 1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.118 -3.513 -0.294 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.006 -3.021 1.151 1.00 0.00 H new ATOM 41 N LYS A 3 11.180 -4.217 1.628 1.00 0.00 N ATOM 42 CA LYS A 3 12.269 -4.158 2.591 1.00 0.00 C ATOM 43 C LYS A 3 12.711 -2.736 2.862 1.00 0.00 C ATOM 44 O LYS A 3 12.983 -2.360 3.998 1.00 0.00 O ATOM 45 CB LYS A 3 13.440 -5.015 2.144 1.00 0.00 C ATOM 46 CG LYS A 3 13.833 -4.762 0.717 1.00 0.00 C ATOM 47 CD LYS A 3 15.054 -5.565 0.311 1.00 0.00 C ATOM 48 CE LYS A 3 16.276 -5.121 1.088 1.00 0.00 C ATOM 49 NZ LYS A 3 17.444 -5.944 0.783 1.00 0.00 N ATOM 0 H LYS A 3 11.108 -3.390 1.035 1.00 0.00 H new ATOM 0 HA LYS A 3 11.889 -4.562 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.295 -4.821 2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.182 -6.067 2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.999 -5.014 0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.036 -3.700 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.872 -6.625 0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.234 -5.445 -0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.495 -4.079 0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.065 -5.172 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.259 -5.608 1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 17.244 -6.935 1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.661 -5.876 -0.232 1.00 0.00 H new ATOM 63 N LEU A 4 12.760 -1.965 1.829 1.00 0.00 N ATOM 64 CA LEU A 4 13.189 -0.594 1.899 1.00 0.00 C ATOM 65 C LEU A 4 12.013 0.290 2.290 1.00 0.00 C ATOM 66 O LEU A 4 10.845 -0.128 2.156 1.00 0.00 O ATOM 67 CB LEU A 4 13.733 -0.205 0.536 1.00 0.00 C ATOM 68 CG LEU A 4 14.476 1.127 0.427 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.796 1.078 1.177 1.00 0.00 C ATOM 70 CD2 LEU A 4 14.691 1.496 -1.028 1.00 0.00 C ATOM 0 H LEU A 4 12.500 -2.268 0.891 1.00 0.00 H new ATOM 0 HA LEU A 4 13.967 -0.467 2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.408 -0.995 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.899 -0.183 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 4 13.861 1.900 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.304 2.038 1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.609 0.868 2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.424 0.293 0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.221 2.447 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.281 0.720 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.726 1.587 -1.527 1.00 0.00 H new ATOM 82 N ALA A 5 12.322 1.508 2.736 1.00 0.00 N ATOM 83 CA ALA A 5 11.348 2.492 3.207 1.00 0.00 C ATOM 84 C ALA A 5 10.274 2.769 2.178 1.00 0.00 C ATOM 85 O ALA A 5 9.097 2.902 2.501 1.00 0.00 O ATOM 86 CB ALA A 5 12.056 3.781 3.582 1.00 0.00 C ATOM 0 H ALA A 5 13.283 1.846 2.781 1.00 0.00 H new ATOM 0 HA ALA A 5 10.856 2.074 4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.324 4.509 3.932 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.778 3.582 4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.575 4.178 2.710 1.00 0.00 H new ATOM 92 N TYR A 6 10.674 2.838 0.948 1.00 0.00 N ATOM 93 CA TYR A 6 9.732 3.087 -0.120 1.00 0.00 C ATOM 94 C TYR A 6 8.988 1.842 -0.530 1.00 0.00 C ATOM 95 O TYR A 6 7.933 1.934 -1.142 1.00 0.00 O ATOM 96 CB TYR A 6 10.369 3.761 -1.326 1.00 0.00 C ATOM 97 CG TYR A 6 10.782 5.185 -1.073 1.00 0.00 C ATOM 98 CD1 TYR A 6 9.870 6.215 -1.220 1.00 0.00 C ATOM 99 CD2 TYR A 6 12.071 5.502 -0.686 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.227 7.522 -0.991 1.00 0.00 C ATOM 101 CE2 TYR A 6 12.440 6.811 -0.451 1.00 0.00 C ATOM 102 CZ TYR A 6 11.513 7.817 -0.605 1.00 0.00 C ATOM 103 OH TYR A 6 11.873 9.118 -0.385 1.00 0.00 O ATOM 0 H TYR A 6 11.643 2.727 0.649 1.00 0.00 H new ATOM 0 HA TYR A 6 9.005 3.787 0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.244 3.187 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.665 3.738 -2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.858 5.987 -1.521 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.800 4.714 -0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.502 8.313 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.450 7.045 -0.148 1.00 0.00 H new ATOM 0 HH TYR A 6 12.815 9.156 -0.117 1.00 0.00 H new ATOM 113 N ASN A 7 9.520 0.681 -0.206 1.00 0.00 N ATOM 114 CA ASN A 7 8.806 -0.527 -0.549 1.00 0.00 C ATOM 115 C ASN A 7 7.677 -0.708 0.427 1.00 0.00 C ATOM 116 O ASN A 7 6.534 -0.696 0.076 1.00 0.00 O ATOM 117 CB ASN A 7 9.649 -1.796 -0.435 1.00 0.00 C ATOM 118 CG ASN A 7 10.959 -1.875 -1.191 1.00 0.00 C ATOM 119 OD1 ASN A 7 11.865 -2.557 -0.726 1.00 0.00 O ATOM 120 ND2 ASN A 7 11.096 -1.216 -2.298 1.00 0.00 N ATOM 0 H ASN A 7 10.410 0.551 0.276 1.00 0.00 H new ATOM 0 HA ASN A 7 8.488 -0.403 -1.584 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.868 -1.952 0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.030 -2.633 -0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.978 -1.256 -2.809 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.322 -0.657 -2.658 1.00 0.00 H new ATOM 127 N MET A 8 8.039 -0.877 1.675 1.00 0.00 N ATOM 128 CA MET A 8 7.074 -1.129 2.713 1.00 0.00 C ATOM 129 C MET A 8 6.339 0.115 3.196 1.00 0.00 C ATOM 130 O MET A 8 5.131 0.215 3.043 1.00 0.00 O ATOM 131 CB MET A 8 7.654 -1.992 3.850 1.00 0.00 C ATOM 132 CG MET A 8 6.705 -2.197 5.035 1.00 0.00 C ATOM 133 SD MET A 8 5.054 -2.789 4.556 1.00 0.00 S ATOM 134 CE MET A 8 5.431 -4.344 3.754 1.00 0.00 C ATOM 0 H MET A 8 9.006 -0.844 1.997 1.00 0.00 H new ATOM 0 HA MET A 8 6.290 -1.728 2.249 1.00 0.00 H new ATOM 0 HB2 MET A 8 7.928 -2.967 3.446 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.571 -1.527 4.211 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.151 -2.912 5.727 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.601 -1.255 5.573 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.067 -4.321 2.727 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.510 -4.501 3.753 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.946 -5.158 4.293 1.00 0.00 H new ATOM 144 N GLY A 9 7.085 1.069 3.725 1.00 0.00 N ATOM 145 CA GLY A 9 6.501 2.264 4.325 1.00 0.00 C ATOM 146 C GLY A 9 5.681 3.081 3.361 1.00 0.00 C ATOM 147 O GLY A 9 4.561 3.489 3.682 1.00 0.00 O ATOM 0 H GLY A 9 8.104 1.042 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.872 1.969 5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.300 2.886 4.728 1.00 0.00 H new ATOM 151 N HIS A 10 6.216 3.294 2.184 1.00 0.00 N ATOM 152 CA HIS A 10 5.533 4.076 1.176 1.00 0.00 C ATOM 153 C HIS A 10 4.259 3.358 0.684 1.00 0.00 C ATOM 154 O HIS A 10 3.199 3.972 0.568 1.00 0.00 O ATOM 155 CB HIS A 10 6.489 4.396 0.032 1.00 0.00 C ATOM 156 CG HIS A 10 5.951 5.367 -0.937 1.00 0.00 C ATOM 157 ND1 HIS A 10 5.556 6.623 -0.583 1.00 0.00 N ATOM 158 CD2 HIS A 10 5.705 5.248 -2.251 1.00 0.00 C ATOM 159 CE1 HIS A 10 5.082 7.222 -1.649 1.00 0.00 C ATOM 160 NE2 HIS A 10 5.146 6.433 -2.710 1.00 0.00 N ATOM 0 H HIS A 10 7.127 2.936 1.897 1.00 0.00 H new ATOM 0 HA HIS A 10 5.209 5.019 1.617 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.419 4.787 0.446 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.736 3.473 -0.492 1.00 0.00 H new ATOM 0 HD1 HIS A 10 5.618 7.028 0.351 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.908 4.374 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.690 8.228 -1.660 1.00 0.00 H new ATOM 168 N TYR A 11 4.356 2.057 0.451 1.00 0.00 N ATOM 169 CA TYR A 11 3.198 1.268 0.018 1.00 0.00 C ATOM 170 C TYR A 11 2.154 1.138 1.085 1.00 0.00 C ATOM 171 O TYR A 11 0.977 1.064 0.775 1.00 0.00 O ATOM 172 CB TYR A 11 3.583 -0.110 -0.449 1.00 0.00 C ATOM 173 CG TYR A 11 3.847 -0.210 -1.914 1.00 0.00 C ATOM 174 CD1 TYR A 11 5.053 0.177 -2.472 1.00 0.00 C ATOM 175 CD2 TYR A 11 2.870 -0.714 -2.744 1.00 0.00 C ATOM 176 CE1 TYR A 11 5.272 0.063 -3.832 1.00 0.00 C ATOM 177 CE2 TYR A 11 3.071 -0.832 -4.093 1.00 0.00 C ATOM 178 CZ TYR A 11 4.274 -0.443 -4.640 1.00 0.00 C ATOM 179 OH TYR A 11 4.487 -0.576 -5.991 1.00 0.00 O ATOM 0 H TYR A 11 5.218 1.522 0.552 1.00 0.00 H new ATOM 0 HA TYR A 11 2.779 1.826 -0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.474 -0.428 0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.786 -0.806 -0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.832 0.573 -1.837 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.925 -1.023 -2.321 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.216 0.367 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.290 -1.228 -4.725 1.00 0.00 H new ATOM 0 HH TYR A 11 3.685 -0.948 -6.414 1.00 0.00 H new ATOM 189 N ALA A 12 2.578 1.106 2.339 1.00 0.00 N ATOM 190 CA ALA A 12 1.658 0.987 3.455 1.00 0.00 C ATOM 191 C ALA A 12 0.639 2.103 3.422 1.00 0.00 C ATOM 192 O ALA A 12 -0.549 1.857 3.555 1.00 0.00 O ATOM 193 CB ALA A 12 2.402 0.975 4.776 1.00 0.00 C ATOM 0 H ALA A 12 3.560 1.161 2.608 1.00 0.00 H new ATOM 0 HA ALA A 12 1.131 0.037 3.361 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.688 0.885 5.595 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.089 0.129 4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.964 1.902 4.885 1.00 0.00 H new ATOM 199 N GLY A 13 1.111 3.314 3.151 1.00 0.00 N ATOM 200 CA GLY A 13 0.234 4.461 3.077 1.00 0.00 C ATOM 201 C GLY A 13 -0.786 4.327 1.954 1.00 0.00 C ATOM 202 O GLY A 13 -1.959 4.673 2.116 1.00 0.00 O ATOM 0 H GLY A 13 2.095 3.520 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.286 4.581 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.828 5.362 2.922 1.00 0.00 H new ATOM 206 N LYS A 14 -0.348 3.790 0.832 1.00 0.00 N ATOM 207 CA LYS A 14 -1.223 3.609 -0.315 1.00 0.00 C ATOM 208 C LYS A 14 -2.177 2.449 -0.111 1.00 0.00 C ATOM 209 O LYS A 14 -3.321 2.483 -0.555 1.00 0.00 O ATOM 210 CB LYS A 14 -0.437 3.452 -1.631 1.00 0.00 C ATOM 211 CG LYS A 14 0.079 4.759 -2.244 1.00 0.00 C ATOM 212 CD LYS A 14 1.131 5.457 -1.394 1.00 0.00 C ATOM 213 CE LYS A 14 1.561 6.781 -2.010 1.00 0.00 C ATOM 214 NZ LYS A 14 2.141 6.611 -3.360 1.00 0.00 N ATOM 0 H LYS A 14 0.610 3.470 0.688 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.815 4.520 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.413 2.793 -1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.077 2.955 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.500 4.548 -3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.762 5.436 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.734 5.632 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.999 4.808 -1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.701 7.448 -2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.293 7.260 -1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.722 7.308 -4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.170 6.754 -3.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.939 5.651 -3.706 1.00 0.00 H new ATOM 228 N ALA A 15 -1.713 1.440 0.578 1.00 0.00 N ATOM 229 CA ALA A 15 -2.507 0.273 0.830 1.00 0.00 C ATOM 230 C ALA A 15 -3.596 0.550 1.852 1.00 0.00 C ATOM 231 O ALA A 15 -4.622 -0.090 1.837 1.00 0.00 O ATOM 232 CB ALA A 15 -1.646 -0.896 1.239 1.00 0.00 C ATOM 0 H ALA A 15 -0.775 1.407 0.978 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.002 0.004 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.277 -1.766 1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.938 -1.123 0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.100 -0.645 2.148 1.00 0.00 H new ATOM 238 N THR A 16 -3.374 1.492 2.732 1.00 0.00 N ATOM 239 CA THR A 16 -4.394 1.845 3.682 1.00 0.00 C ATOM 240 C THR A 16 -5.498 2.664 3.000 1.00 0.00 C ATOM 241 O THR A 16 -6.679 2.491 3.285 1.00 0.00 O ATOM 242 CB THR A 16 -3.834 2.631 4.873 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.699 1.950 5.397 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.885 2.721 5.962 1.00 0.00 C ATOM 0 H THR A 16 -2.506 2.022 2.810 1.00 0.00 H new ATOM 0 HA THR A 16 -4.808 0.912 4.064 1.00 0.00 H new ATOM 0 HB THR A 16 -3.554 3.631 4.541 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.958 2.011 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.485 3.280 6.808 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.767 3.230 5.575 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.159 1.717 6.287 1.00 0.00 H new ATOM 252 N ILE A 17 -5.122 3.557 2.100 1.00 0.00 N ATOM 253 CA ILE A 17 -6.135 4.324 1.417 1.00 0.00 C ATOM 254 C ILE A 17 -6.825 3.494 0.328 1.00 0.00 C ATOM 255 O ILE A 17 -8.030 3.337 0.345 1.00 0.00 O ATOM 256 CB ILE A 17 -5.635 5.722 0.882 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.774 6.461 0.143 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.401 5.590 -0.003 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.411 7.852 -0.342 1.00 0.00 C ATOM 0 H ILE A 17 -4.158 3.760 1.836 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.881 4.570 2.172 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.342 6.316 1.747 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.084 5.861 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.634 6.535 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.093 6.577 -0.348 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.591 5.136 0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.635 4.962 -0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.268 8.296 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.131 8.473 0.509 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.573 7.788 -1.036 1.00 0.00 H new ATOM 271 N PHE A 18 -6.054 2.944 -0.587 1.00 0.00 N ATOM 272 CA PHE A 18 -6.597 2.173 -1.683 1.00 0.00 C ATOM 273 C PHE A 18 -6.984 0.755 -1.284 1.00 0.00 C ATOM 274 O PHE A 18 -8.148 0.364 -1.376 1.00 0.00 O ATOM 275 CB PHE A 18 -5.666 2.172 -2.881 1.00 0.00 C ATOM 276 CG PHE A 18 -5.314 3.545 -3.352 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.995 3.936 -3.450 1.00 0.00 C ATOM 278 CD2 PHE A 18 -6.306 4.446 -3.674 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.667 5.206 -3.868 1.00 0.00 C ATOM 280 CE2 PHE A 18 -5.989 5.721 -4.095 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.666 6.101 -4.191 1.00 0.00 C ATOM 0 H PHE A 18 -5.037 3.019 -0.591 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.521 2.674 -1.973 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.752 1.638 -2.622 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.135 1.624 -3.698 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.211 3.238 -3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.342 4.151 -3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.631 5.501 -3.943 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.773 6.419 -4.348 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.413 7.098 -4.519 1.00 0.00 H new ATOM 291 N GLY A 19 -5.986 -0.004 -0.854 1.00 0.00 N ATOM 292 CA GLY A 19 -6.157 -1.410 -0.503 1.00 0.00 C ATOM 293 C GLY A 19 -7.222 -1.645 0.530 1.00 0.00 C ATOM 294 O GLY A 19 -8.073 -2.520 0.369 1.00 0.00 O ATOM 0 H GLY A 19 -5.032 0.337 -0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.404 -1.973 -1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.210 -1.801 -0.132 1.00 0.00 H new ATOM 298 N LEU A 20 -7.184 -0.877 1.589 1.00 0.00 N ATOM 299 CA LEU A 20 -8.163 -1.021 2.634 1.00 0.00 C ATOM 300 C LEU A 20 -9.558 -0.602 2.151 1.00 0.00 C ATOM 301 O LEU A 20 -10.557 -1.167 2.587 1.00 0.00 O ATOM 302 CB LEU A 20 -7.796 -0.231 3.870 1.00 0.00 C ATOM 303 CG LEU A 20 -8.097 -0.935 5.174 1.00 0.00 C ATOM 304 CD1 LEU A 20 -7.000 -1.931 5.495 1.00 0.00 C ATOM 305 CD2 LEU A 20 -8.314 0.045 6.303 1.00 0.00 C ATOM 0 H LEU A 20 -6.488 -0.149 1.749 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.179 -2.078 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.732 0.002 3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.331 0.718 3.852 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.032 -1.484 5.058 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.227 -2.432 6.436 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.935 -2.670 4.697 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.048 -1.408 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.528 -0.500 7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.416 0.648 6.439 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.155 0.696 6.063 1.00 0.00 H new ATOM 317 N ALA A 21 -9.628 0.365 1.218 1.00 0.00 N ATOM 318 CA ALA A 21 -10.907 0.802 0.673 1.00 0.00 C ATOM 319 C ALA A 21 -11.531 -0.312 -0.142 1.00 0.00 C ATOM 320 O ALA A 21 -12.735 -0.389 -0.278 1.00 0.00 O ATOM 321 CB ALA A 21 -10.758 2.050 -0.177 1.00 0.00 C ATOM 0 H ALA A 21 -8.816 0.849 0.834 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.559 1.048 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.733 2.344 -0.565 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.351 2.858 0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.083 1.846 -1.008 1.00 0.00 H new ATOM 327 N ALA A 22 -10.697 -1.179 -0.669 1.00 0.00 N ATOM 328 CA ALA A 22 -11.160 -2.335 -1.414 1.00 0.00 C ATOM 329 C ALA A 22 -11.883 -3.291 -0.490 1.00 0.00 C ATOM 330 O ALA A 22 -12.782 -3.996 -0.899 1.00 0.00 O ATOM 331 CB ALA A 22 -10.017 -3.032 -2.137 1.00 0.00 C ATOM 0 H ALA A 22 -9.682 -1.107 -0.596 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.857 -1.990 -2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.403 -3.892 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.551 -2.337 -2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.277 -3.366 -1.410 1.00 0.00 H new ATOM 337 N TRP A 23 -11.476 -3.330 0.750 1.00 0.00 N ATOM 338 CA TRP A 23 -12.130 -4.205 1.667 1.00 0.00 C ATOM 339 C TRP A 23 -13.299 -3.520 2.359 1.00 0.00 C ATOM 340 O TRP A 23 -14.326 -4.114 2.560 1.00 0.00 O ATOM 341 CB TRP A 23 -11.159 -4.792 2.675 1.00 0.00 C ATOM 342 CG TRP A 23 -11.425 -6.256 2.883 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.657 -6.907 4.056 1.00 0.00 C ATOM 344 CD2 TRP A 23 -11.544 -7.246 1.843 1.00 0.00 C ATOM 345 NE1 TRP A 23 -11.875 -8.243 3.813 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.819 -8.472 2.462 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.434 -7.203 0.445 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -11.988 -9.651 1.734 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.605 -8.362 -0.275 1.00 0.00 C ATOM 350 CH2 TRP A 23 -11.881 -9.575 0.368 1.00 0.00 C ATOM 0 H TRP A 23 -10.711 -2.777 1.137 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.534 -5.033 1.085 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.136 -4.650 2.327 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.249 -4.263 3.624 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.668 -6.444 5.031 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.051 -8.952 4.525 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.218 -6.272 -0.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.195 -10.589 2.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.525 -8.336 -1.352 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.012 -10.469 -0.223 1.00 0.00 H new ATOM 361 N ALA A 24 -13.113 -2.283 2.740 1.00 0.00 N ATOM 362 CA ALA A 24 -14.158 -1.540 3.418 1.00 0.00 C ATOM 363 C ALA A 24 -15.265 -1.058 2.465 1.00 0.00 C ATOM 364 O ALA A 24 -16.439 -1.289 2.694 1.00 0.00 O ATOM 365 CB ALA A 24 -13.562 -0.371 4.184 1.00 0.00 C ATOM 0 H ALA A 24 -12.248 -1.763 2.595 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.631 -2.227 4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.358 0.178 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.854 -0.744 4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.046 0.293 3.491 1.00 0.00 H new ATOM 371 N LEU A 25 -14.864 -0.322 1.446 1.00 0.00 N ATOM 372 CA LEU A 25 -15.786 0.303 0.491 1.00 0.00 C ATOM 373 C LEU A 25 -16.271 -0.623 -0.629 1.00 0.00 C ATOM 374 O LEU A 25 -17.347 -0.414 -1.177 1.00 0.00 O ATOM 375 CB LEU A 25 -15.193 1.599 -0.117 1.00 0.00 C ATOM 376 CG LEU A 25 -15.121 2.849 0.780 1.00 0.00 C ATOM 377 CD1 LEU A 25 -14.130 2.683 1.920 1.00 0.00 C ATOM 378 CD2 LEU A 25 -14.780 4.071 -0.049 1.00 0.00 C ATOM 0 H LEU A 25 -13.881 -0.134 1.248 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.664 0.548 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.183 1.375 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.781 1.854 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 25 -16.105 2.985 1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.115 3.590 2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.428 1.838 2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.135 2.501 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.732 4.947 0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.815 3.924 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.548 4.221 -0.808 1.00 0.00 H new ATOM 390 N LEU A 26 -15.467 -1.598 -1.001 1.00 0.00 N ATOM 391 CA LEU A 26 -15.793 -2.446 -2.143 1.00 0.00 C ATOM 392 C LEU A 26 -16.441 -3.757 -1.734 1.00 0.00 C ATOM 393 O LEU A 26 -17.209 -4.348 -2.493 1.00 0.00 O ATOM 394 CB LEU A 26 -14.537 -2.704 -2.982 1.00 0.00 C ATOM 395 CG LEU A 26 -14.670 -3.676 -4.155 1.00 0.00 C ATOM 396 CD1 LEU A 26 -15.504 -3.086 -5.280 1.00 0.00 C ATOM 397 CD2 LEU A 26 -13.301 -4.136 -4.643 1.00 0.00 C ATOM 0 H LEU A 26 -14.588 -1.827 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 26 -16.527 -1.909 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.189 -1.748 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.758 -3.079 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.202 -4.557 -3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.576 -3.806 -6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.503 -2.856 -4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.032 -2.173 -5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.425 -4.826 -5.477 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.722 -3.272 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.775 -4.639 -3.831 1.00 0.00 H new ATOM 409 N ALA A 27 -16.148 -4.181 -0.565 1.00 0.00 N ATOM 410 CA ALA A 27 -16.627 -5.461 -0.090 1.00 0.00 C ATOM 411 C ALA A 27 -17.764 -5.297 0.899 1.00 0.00 C ATOM 412 O ALA A 27 -18.937 -5.361 0.481 1.00 0.00 O ATOM 413 CB ALA A 27 -15.488 -6.281 0.497 1.00 0.00 C ATOM 414 OXT ALA A 27 -17.493 -5.105 2.090 1.00 0.00 O ATOM 0 H ALA A 27 -15.573 -3.668 0.103 1.00 0.00 H new ATOM 0 HA ALA A 27 -17.024 -6.008 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.872 -7.239 0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -14.731 -6.452 -0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.044 -5.741 1.333 1.00 0.00 H new TER 420 ALA A 27