USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 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 ILE N :NH3+ -116:sc= 0.0135 (180deg=-0.889) USER MOD Single : A 2 ASN : amide:sc= -2! C(o=-2!,f=-3.1!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -4.38! C(o=-4.4!,f=-4.2!) USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= -0.176 (180deg=-0.859) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -5.19! C(o=-5.2!,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot 48:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.067 -4.220 10.352 1.00 0.00 N ATOM 2 CA ILE A 1 2.658 -4.932 9.154 1.00 0.00 C ATOM 3 C ILE A 1 2.708 -3.979 7.958 1.00 0.00 C ATOM 4 O ILE A 1 2.773 -2.763 8.131 1.00 0.00 O ATOM 5 CB ILE A 1 1.292 -5.589 9.360 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.371 -6.700 10.409 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.720 -6.093 8.034 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.015 -6.913 11.085 1.00 0.00 C ATOM 0 H1 ILE A 1 3.945 -4.638 10.721 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.230 -3.219 10.122 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.320 -4.293 11.071 1.00 0.00 H new ATOM 0 HA ILE A 1 3.349 -5.748 8.942 1.00 0.00 H new ATOM 0 HB ILE A 1 0.604 -4.834 9.741 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.696 -7.628 9.938 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.119 -6.444 11.159 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.251 -6.556 8.209 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.604 -5.256 7.346 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.399 -6.828 7.601 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.099 -7.708 11.826 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.296 -5.991 11.576 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.725 -7.192 10.335 1.00 0.00 H new ATOM 20 N ASN A 2 2.675 -4.567 6.771 1.00 0.00 N ATOM 21 CA ASN A 2 2.715 -3.786 5.547 1.00 0.00 C ATOM 22 C ASN A 2 1.334 -3.178 5.289 1.00 0.00 C ATOM 23 O ASN A 2 0.324 -3.878 5.344 1.00 0.00 O ATOM 24 CB ASN A 2 3.077 -4.662 4.346 1.00 0.00 C ATOM 25 CG ASN A 2 1.877 -5.495 3.893 1.00 0.00 C ATOM 26 OD1 ASN A 2 1.395 -6.370 4.594 1.00 0.00 O ATOM 27 ND2 ASN A 2 1.422 -5.176 2.685 1.00 0.00 N ATOM 0 H ASN A 2 2.621 -5.576 6.631 1.00 0.00 H new ATOM 0 HA ASN A 2 3.470 -3.009 5.668 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.419 -4.034 3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.904 -5.322 4.609 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.623 -5.675 2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.872 -4.433 2.151 1.00 0.00 H new ATOM 34 N TYR A 3 1.336 -1.882 5.014 1.00 0.00 N ATOM 35 CA TYR A 3 0.096 -1.172 4.748 1.00 0.00 C ATOM 36 C TYR A 3 -0.122 -0.995 3.245 1.00 0.00 C ATOM 37 O TYR A 3 -0.274 0.127 2.763 1.00 0.00 O ATOM 38 CB TYR A 3 0.253 0.206 5.395 1.00 0.00 C ATOM 39 CG TYR A 3 1.241 0.237 6.562 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.843 -0.185 7.815 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.530 0.688 6.363 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.772 -0.155 8.914 1.00 0.00 C ATOM 43 CE2 TYR A 3 3.460 0.717 7.463 1.00 0.00 C ATOM 44 CZ TYR A 3 3.035 0.294 8.683 1.00 0.00 C ATOM 45 OH TYR A 3 3.914 0.322 9.721 1.00 0.00 O ATOM 0 H TYR A 3 2.176 -1.305 4.970 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.756 -1.725 5.143 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.580 0.917 4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.721 0.543 5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.166 -0.538 7.971 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.841 1.019 5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.473 -0.481 9.899 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.472 1.067 7.322 1.00 0.00 H new ATOM 0 HH TYR A 3 4.778 0.664 9.409 1.00 0.00 H new ATOM 55 N TRP A 4 -0.132 -2.120 2.544 1.00 0.00 N ATOM 56 CA TRP A 4 -0.329 -2.103 1.105 1.00 0.00 C ATOM 57 C TRP A 4 -1.450 -1.110 0.793 1.00 0.00 C ATOM 58 O TRP A 4 -1.190 0.003 0.338 1.00 0.00 O ATOM 59 CB TRP A 4 -0.612 -3.510 0.574 1.00 0.00 C ATOM 60 CG TRP A 4 -0.270 -3.697 -0.906 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.150 -2.772 -1.779 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.335 -4.930 -1.654 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.360 -3.315 -3.030 1.00 0.00 N ATOM 64 CE2 TRP A 4 0.055 -4.669 -2.951 1.00 0.00 C ATOM 65 CE3 TRP A 4 -0.711 -6.222 -1.247 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.106 -5.651 -3.948 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -0.655 -7.192 -2.255 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.264 -6.946 -3.566 1.00 0.00 C ATOM 0 H TRP A 4 -0.007 -3.049 2.946 1.00 0.00 H new ATOM 0 HA TRP A 4 0.577 -1.776 0.595 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.043 -4.230 1.162 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.667 -3.739 0.724 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.305 -1.732 -1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.680 -2.815 -3.860 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.019 -6.448 -0.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.414 -5.422 -4.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.935 -8.202 -1.996 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.246 -7.750 -4.287 1.00 0.00 H new ATOM 79 N LEU A 5 -2.674 -1.548 1.050 1.00 0.00 N ATOM 80 CA LEU A 5 -3.836 -0.711 0.802 1.00 0.00 C ATOM 81 C LEU A 5 -3.933 -0.411 -0.695 1.00 0.00 C ATOM 82 O LEU A 5 -4.722 0.436 -1.112 1.00 0.00 O ATOM 83 CB LEU A 5 -3.790 0.543 1.679 1.00 0.00 C ATOM 84 CG LEU A 5 -4.708 1.691 1.255 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.080 2.505 0.122 1.00 0.00 C ATOM 86 CD2 LEU A 5 -6.099 1.174 0.886 1.00 0.00 C ATOM 0 H LEU A 5 -2.886 -2.472 1.427 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.750 -1.235 1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.045 0.258 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.764 0.912 1.698 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.830 2.362 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.753 3.315 -0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.130 2.922 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.909 1.859 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.731 2.011 0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.017 0.469 0.059 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.541 0.673 1.747 1.00 0.00 H new ATOM 98 N ALA A 6 -3.120 -1.121 -1.462 1.00 0.00 N ATOM 99 CA ALA A 6 -3.104 -0.942 -2.904 1.00 0.00 C ATOM 100 C ALA A 6 -4.533 -0.708 -3.400 1.00 0.00 C ATOM 101 O ALA A 6 -5.328 -1.643 -3.477 1.00 0.00 O ATOM 102 CB ALA A 6 -2.450 -2.158 -3.563 1.00 0.00 C ATOM 0 H ALA A 6 -2.467 -1.822 -1.112 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.513 -0.067 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.438 -2.023 -4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.428 -2.263 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.017 -3.055 -3.315 1.00 0.00 H new ATOM 108 N HIS A 7 -4.815 0.545 -3.723 1.00 0.00 N ATOM 109 CA HIS A 7 -6.134 0.914 -4.209 1.00 0.00 C ATOM 110 C HIS A 7 -6.027 2.164 -5.086 1.00 0.00 C ATOM 111 O HIS A 7 -6.358 2.126 -6.270 1.00 0.00 O ATOM 112 CB HIS A 7 -7.113 1.088 -3.046 1.00 0.00 C ATOM 113 CG HIS A 7 -7.632 2.496 -2.886 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.806 2.934 -3.474 1.00 0.00 N ATOM 115 CD2 HIS A 7 -7.126 3.560 -2.198 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.988 4.205 -3.149 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.946 4.591 -2.358 1.00 0.00 N ATOM 0 H HIS A 7 -4.153 1.318 -3.658 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.535 0.111 -4.828 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.958 0.415 -3.192 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.621 0.786 -2.122 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.213 3.563 -1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.816 4.827 -3.456 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.818 5.520 -1.956 1.00 0.00 H new ATOM 126 N ALA A 8 -5.563 3.241 -4.470 1.00 0.00 N ATOM 127 CA ALA A 8 -5.408 4.500 -5.179 1.00 0.00 C ATOM 128 C ALA A 8 -4.781 5.534 -4.242 1.00 0.00 C ATOM 129 O ALA A 8 -3.565 5.721 -4.243 1.00 0.00 O ATOM 130 CB ALA A 8 -6.766 4.951 -5.721 1.00 0.00 C ATOM 0 H ALA A 8 -5.289 3.268 -3.488 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.740 4.381 -6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.650 5.895 -6.253 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.154 4.195 -6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.462 5.084 -4.893 1.00 0.00 H new ATOM 136 N LYS A 9 -5.639 6.180 -3.466 1.00 0.00 N ATOM 137 CA LYS A 9 -5.184 7.190 -2.526 1.00 0.00 C ATOM 138 C LYS A 9 -4.077 8.023 -3.176 1.00 0.00 C ATOM 139 O LYS A 9 -3.044 8.277 -2.558 1.00 0.00 O ATOM 140 CB LYS A 9 -4.772 6.544 -1.202 1.00 0.00 C ATOM 141 CG LYS A 9 -5.181 7.418 -0.015 1.00 0.00 C ATOM 142 CD LYS A 9 -4.342 8.696 0.040 1.00 0.00 C ATOM 143 CE LYS A 9 -5.040 9.842 -0.694 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.321 10.177 -0.032 1.00 0.00 N ATOM 0 H LYS A 9 -6.647 6.023 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.996 7.875 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.237 5.562 -1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.693 6.389 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.237 7.675 -0.095 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.059 6.858 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.169 8.977 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.365 8.514 -0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.392 10.719 -0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.222 9.560 -1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.520 11.190 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.088 9.620 -0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.256 9.956 0.982 1.00 0.00 H new ATOM 158 N ALA A 10 -4.330 8.423 -4.413 1.00 0.00 N ATOM 159 CA ALA A 10 -3.367 9.221 -5.153 1.00 0.00 C ATOM 160 C ALA A 10 -2.377 8.293 -5.860 1.00 0.00 C ATOM 161 O ALA A 10 -2.083 8.477 -7.040 1.00 0.00 O ATOM 162 CB ALA A 10 -2.673 10.197 -4.200 1.00 0.00 C ATOM 0 H ALA A 10 -5.188 8.210 -4.922 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.868 9.813 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.951 10.796 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.416 10.853 -3.747 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.157 9.638 -3.419 1.00 0.00 H new ATOM 168 N GLY A 11 -1.892 7.316 -5.108 1.00 0.00 N ATOM 169 CA GLY A 11 -0.941 6.358 -5.648 1.00 0.00 C ATOM 170 C GLY A 11 -0.352 5.485 -4.539 1.00 0.00 C ATOM 171 O GLY A 11 0.825 5.131 -4.582 1.00 0.00 O ATOM 0 H GLY A 11 -2.139 7.167 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.435 5.728 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.139 6.887 -6.163 1.00 0.00 H new ATOM 175 N TYR A 12 -1.197 5.164 -3.571 1.00 0.00 N ATOM 176 CA TYR A 12 -0.775 4.339 -2.451 1.00 0.00 C ATOM 177 C TYR A 12 -0.322 2.958 -2.928 1.00 0.00 C ATOM 178 O TYR A 12 0.335 2.226 -2.189 1.00 0.00 O ATOM 179 CB TYR A 12 -2.006 4.179 -1.557 1.00 0.00 C ATOM 180 CG TYR A 12 -1.715 4.335 -0.063 1.00 0.00 C ATOM 181 CD1 TYR A 12 -1.348 3.235 0.686 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.819 5.574 0.534 1.00 0.00 C ATOM 183 CE1 TYR A 12 -1.074 3.382 2.092 1.00 0.00 C ATOM 184 CE2 TYR A 12 -1.545 5.721 1.940 1.00 0.00 C ATOM 185 CZ TYR A 12 -1.186 4.617 2.650 1.00 0.00 C ATOM 186 OH TYR A 12 -0.927 4.756 3.978 1.00 0.00 O ATOM 0 H TYR A 12 -2.173 5.460 -3.539 1.00 0.00 H new ATOM 0 HA TYR A 12 0.063 4.800 -1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.753 4.916 -1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.443 3.196 -1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.266 2.265 0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.106 6.434 -0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.786 2.530 2.690 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.623 6.685 2.420 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.046 5.693 4.238 1.00 0.00 H new ATOM 196 N ILE A 13 -0.692 2.642 -4.161 1.00 0.00 N ATOM 197 CA ILE A 13 -0.332 1.361 -4.745 1.00 0.00 C ATOM 198 C ILE A 13 1.173 1.138 -4.586 1.00 0.00 C ATOM 199 O ILE A 13 1.972 1.737 -5.303 1.00 0.00 O ATOM 200 CB ILE A 13 -0.816 1.279 -6.194 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.519 -0.097 -6.794 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.224 2.411 -7.036 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.988 -0.322 -6.930 1.00 0.00 C ATOM 0 H ILE A 13 -1.237 3.251 -4.771 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.832 0.548 -4.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.898 1.407 -6.200 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.951 -0.874 -6.163 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.993 -0.181 -7.772 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.584 2.329 -8.061 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.529 3.371 -6.620 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.864 2.341 -7.027 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.172 -1.307 -7.359 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.413 0.442 -7.581 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.455 -0.261 -5.947 1.00 0.00 H new ATOM 215 N VAL A 14 1.514 0.273 -3.642 1.00 0.00 N ATOM 216 CA VAL A 14 2.909 -0.037 -3.379 1.00 0.00 C ATOM 217 C VAL A 14 3.135 -1.540 -3.557 1.00 0.00 C ATOM 218 O VAL A 14 2.344 -2.217 -4.213 1.00 0.00 O ATOM 219 CB VAL A 14 3.304 0.467 -1.990 1.00 0.00 C ATOM 220 CG1 VAL A 14 3.094 -0.619 -0.933 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.749 0.969 -1.980 1.00 0.00 C ATOM 0 H VAL A 14 0.848 -0.223 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 14 3.555 0.475 -4.092 1.00 0.00 H new ATOM 0 HB VAL A 14 2.655 1.307 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.382 -0.235 0.046 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.044 -0.910 -0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.706 -1.487 -1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.005 1.322 -0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.419 0.156 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.855 1.788 -2.692 1.00 0.00 H new ATOM 231 N HIS A 15 4.217 -2.018 -2.961 1.00 0.00 N ATOM 232 CA HIS A 15 4.557 -3.428 -3.046 1.00 0.00 C ATOM 233 C HIS A 15 5.534 -3.788 -1.925 1.00 0.00 C ATOM 234 O HIS A 15 6.636 -4.267 -2.187 1.00 0.00 O ATOM 235 CB HIS A 15 5.095 -3.775 -4.436 1.00 0.00 C ATOM 236 CG HIS A 15 4.043 -3.777 -5.519 1.00 0.00 C ATOM 237 ND1 HIS A 15 4.227 -3.159 -6.743 1.00 0.00 N ATOM 238 CD2 HIS A 15 2.796 -4.328 -5.549 1.00 0.00 C ATOM 239 CE1 HIS A 15 3.133 -3.336 -7.469 1.00 0.00 C ATOM 240 NE2 HIS A 15 2.247 -4.060 -6.727 1.00 0.00 N ATOM 0 H HIS A 15 4.870 -1.454 -2.417 1.00 0.00 H new ATOM 0 HA HIS A 15 3.660 -4.031 -2.907 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.874 -3.060 -4.702 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.564 -4.758 -4.398 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.334 -4.888 -4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.971 -2.971 -8.472 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.316 -4.348 -7.028 1.00 0.00 H new ATOM 249 N TRP A 16 5.094 -3.544 -0.699 1.00 0.00 N ATOM 250 CA TRP A 16 5.916 -3.837 0.463 1.00 0.00 C ATOM 251 C TRP A 16 5.834 -5.341 0.733 1.00 0.00 C ATOM 252 O TRP A 16 5.470 -6.115 -0.150 1.00 0.00 O ATOM 253 CB TRP A 16 5.490 -2.989 1.663 1.00 0.00 C ATOM 254 CG TRP A 16 5.407 -1.490 1.369 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.371 -0.666 1.573 1.00 0.00 C ATOM 256 CD2 TRP A 16 6.449 -0.666 0.804 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.667 0.625 1.183 1.00 0.00 N ATOM 258 CE2 TRP A 16 5.971 0.624 0.701 1.00 0.00 C ATOM 259 CE3 TRP A 16 7.752 -1.000 0.394 1.00 0.00 C ATOM 260 CZ2 TRP A 16 6.730 1.684 0.190 1.00 0.00 C ATOM 261 CZ3 TRP A 16 8.497 0.071 -0.114 1.00 0.00 C ATOM 262 CH2 TRP A 16 8.031 1.375 -0.225 1.00 0.00 C ATOM 0 H TRP A 16 4.179 -3.147 -0.485 1.00 0.00 H new ATOM 0 HA TRP A 16 6.957 -3.574 0.276 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.517 -3.335 2.012 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.196 -3.150 2.478 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.423 -0.973 1.990 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.044 1.431 1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 16 8.147 -2.003 0.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.333 2.686 0.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.506 -0.131 -0.443 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.669 2.147 -0.629 1.00 0.00 H new ATOM 273 N THR A 17 6.178 -5.709 1.959 1.00 0.00 N ATOM 274 CA THR A 17 6.148 -7.106 2.357 1.00 0.00 C ATOM 275 C THR A 17 5.951 -7.226 3.869 1.00 0.00 C ATOM 276 O THR A 17 6.909 -7.122 4.634 1.00 0.00 O ATOM 277 CB THR A 17 7.434 -7.768 1.857 1.00 0.00 C ATOM 278 OG1 THR A 17 8.459 -6.840 2.201 1.00 0.00 O ATOM 279 CG2 THR A 17 7.498 -7.844 0.330 1.00 0.00 C ATOM 0 H THR A 17 6.479 -5.064 2.689 1.00 0.00 H new ATOM 0 HA THR A 17 5.302 -7.627 1.909 1.00 0.00 H new ATOM 0 HB THR A 17 7.511 -8.772 2.274 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.343 -6.554 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.430 -8.322 0.028 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.655 -8.427 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.455 -6.838 -0.087 1.00 0.00 H new ATOM 287 N ALA A 18 4.703 -7.442 4.256 1.00 0.00 N ATOM 288 CA ALA A 18 4.368 -7.576 5.663 1.00 0.00 C ATOM 289 C ALA A 18 5.172 -6.559 6.474 1.00 0.00 C ATOM 290 O ALA A 18 5.638 -5.557 5.933 1.00 0.00 O ATOM 291 CB ALA A 18 4.625 -9.016 6.114 1.00 0.00 C ATOM 0 H ALA A 18 3.911 -7.528 3.619 1.00 0.00 H new ATOM 0 HA ALA A 18 3.311 -7.366 5.827 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.374 -9.117 7.170 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.008 -9.697 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.677 -9.261 5.966 1.00 0.00 H new TER 297 ALA A 18