USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 22:sc= 1.18 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 37:sc= 0.346 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.372 -1.371 1.540 1.00 0.00 N ATOM 2 CA ARG A 1 -9.256 -2.304 1.821 1.00 0.00 C ATOM 3 C ARG A 1 -7.921 -1.560 1.539 1.00 0.00 C ATOM 4 O ARG A 1 -7.477 -1.467 0.389 1.00 0.00 O ATOM 5 CB ARG A 1 -9.497 -3.616 1.023 1.00 0.00 C ATOM 6 CG ARG A 1 -8.580 -4.811 1.379 1.00 0.00 C ATOM 7 CD ARG A 1 -7.310 -4.915 0.516 1.00 0.00 C ATOM 8 NE ARG A 1 -6.452 -6.025 0.996 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.250 -6.340 0.488 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.682 -5.704 -0.527 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.601 -7.341 1.036 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.278 -1.848 1.722 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.290 -0.537 2.156 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.332 -1.072 0.545 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.198 -2.616 2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.532 -3.922 1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.379 -3.398 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.288 -4.730 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.150 -5.734 1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.583 -5.081 -0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.758 -3.976 0.555 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.801 -6.591 1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.162 -4.922 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.765 -5.997 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.013 -7.848 1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.685 -7.611 0.679 1.00 0.00 H new ATOM 25 N ILE A 2 -7.316 -0.998 2.604 1.00 0.00 N ATOM 26 CA ILE A 2 -6.124 -0.103 2.501 1.00 0.00 C ATOM 27 C ILE A 2 -5.127 -0.354 3.677 1.00 0.00 C ATOM 28 O ILE A 2 -5.496 -0.802 4.769 1.00 0.00 O ATOM 29 CB ILE A 2 -6.499 1.426 2.342 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.563 2.034 3.308 1.00 0.00 C ATOM 31 CG2 ILE A 2 -6.911 1.758 0.888 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.218 2.028 4.804 1.00 0.00 C ATOM 0 H ILE A 2 -7.632 -1.145 3.563 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.615 -0.368 1.575 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.563 1.903 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.748 3.065 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.497 1.489 3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.162 2.816 0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.084 1.533 0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.778 1.159 0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.036 2.477 5.368 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.067 1.002 5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.306 2.602 4.969 1.00 0.00 H new ATOM 44 N HIS A 3 -3.841 -0.011 3.453 1.00 0.00 N ATOM 45 CA HIS A 3 -2.813 0.075 4.528 1.00 0.00 C ATOM 46 C HIS A 3 -3.040 1.338 5.409 1.00 0.00 C ATOM 47 O HIS A 3 -3.242 1.218 6.619 1.00 0.00 O ATOM 48 CB HIS A 3 -1.406 0.029 3.856 1.00 0.00 C ATOM 49 CG HIS A 3 -0.180 -0.304 4.713 1.00 0.00 C ATOM 50 ND1 HIS A 3 1.092 -0.357 4.154 1.00 0.00 N ATOM 51 CD2 HIS A 3 -0.111 -0.514 6.107 1.00 0.00 C ATOM 52 CE1 HIS A 3 1.825 -0.587 5.289 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.199 -0.700 6.501 1.00 0.00 N ATOM 0 H HIS A 3 -3.480 0.215 2.526 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.890 -0.770 5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.451 -0.703 3.049 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.230 1.001 3.395 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.962 -0.527 6.771 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.899 -0.679 5.227 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.588 -0.872 7.428 1.00 0.00 H new ATOM 61 N MET A 4 -3.014 2.525 4.774 1.00 0.00 N ATOM 62 CA MET A 4 -3.361 3.810 5.438 1.00 0.00 C ATOM 63 C MET A 4 -3.890 4.771 4.333 1.00 0.00 C ATOM 64 O MET A 4 -5.049 4.666 3.930 1.00 0.00 O ATOM 65 CB MET A 4 -2.212 4.309 6.379 1.00 0.00 C ATOM 66 CG MET A 4 -2.644 5.274 7.499 1.00 0.00 C ATOM 67 SD MET A 4 -3.179 6.878 6.858 1.00 0.00 S ATOM 68 CE MET A 4 -1.600 7.716 6.605 1.00 0.00 C ATOM 0 H MET A 4 -2.755 2.628 3.793 1.00 0.00 H new ATOM 0 HA MET A 4 -4.174 3.717 6.158 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.737 3.441 6.835 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.456 4.803 5.769 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.457 4.824 8.069 1.00 0.00 H new ATOM 0 HG3 MET A 4 -1.813 5.420 8.189 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.778 8.717 6.212 1.00 0.00 H new ATOM 0 HE2 MET A 4 -1.070 7.788 7.555 1.00 0.00 H new ATOM 0 HE3 MET A 4 -0.997 7.150 5.895 1.00 0.00 H new ATOM 78 N VAL A 5 -3.027 5.679 3.866 1.00 0.00 N ATOM 79 CA VAL A 5 -3.222 6.568 2.705 1.00 0.00 C ATOM 80 C VAL A 5 -1.825 7.267 2.657 1.00 0.00 C ATOM 81 O VAL A 5 -1.543 8.305 3.263 1.00 0.00 O ATOM 82 CB VAL A 5 -4.384 7.593 2.573 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.706 7.016 2.020 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.677 8.465 3.815 1.00 0.00 C ATOM 0 H VAL A 5 -2.120 5.825 4.310 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.566 5.947 1.878 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.961 8.258 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.454 7.807 1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.536 6.608 1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -6.062 6.225 2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.507 9.138 3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.940 7.824 4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.792 9.049 4.067 1.00 0.00 H new ATOM 94 N TYR A 6 -0.958 6.591 1.927 1.00 0.00 N ATOM 95 CA TYR A 6 0.483 6.897 1.798 1.00 0.00 C ATOM 96 C TYR A 6 0.670 7.806 0.554 1.00 0.00 C ATOM 97 O TYR A 6 0.933 9.004 0.673 1.00 0.00 O ATOM 98 CB TYR A 6 1.223 5.523 1.702 1.00 0.00 C ATOM 99 CG TYR A 6 1.491 4.800 3.030 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.679 5.019 3.732 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.555 3.887 3.532 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.936 4.324 4.913 1.00 0.00 C ATOM 103 CE2 TYR A 6 0.809 3.203 4.716 1.00 0.00 C ATOM 104 CZ TYR A 6 2.002 3.415 5.403 1.00 0.00 C ATOM 105 OH TYR A 6 2.255 2.721 6.557 1.00 0.00 O ATOM 0 H TYR A 6 -1.235 5.777 1.379 1.00 0.00 H new ATOM 0 HA TYR A 6 0.899 7.443 2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.635 4.862 1.065 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.178 5.683 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.401 5.730 3.358 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.367 3.714 2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.859 4.491 5.448 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.080 2.506 5.103 1.00 0.00 H new ATOM 0 HH TYR A 6 1.499 2.130 6.756 1.00 0.00 H new ATOM 115 N SER A 7 0.500 7.178 -0.616 1.00 0.00 N ATOM 116 CA SER A 7 0.482 7.843 -1.951 1.00 0.00 C ATOM 117 C SER A 7 -0.076 6.886 -3.043 1.00 0.00 C ATOM 118 O SER A 7 -1.050 7.221 -3.722 1.00 0.00 O ATOM 119 CB SER A 7 1.853 8.436 -2.389 1.00 0.00 C ATOM 120 OG SER A 7 2.194 9.592 -1.634 1.00 0.00 O ATOM 0 H SER A 7 0.367 6.169 -0.676 1.00 0.00 H new ATOM 0 HA SER A 7 -0.188 8.696 -1.840 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.630 7.681 -2.269 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.817 8.691 -3.448 1.00 0.00 H new ATOM 0 HG SER A 7 1.707 9.583 -0.784 1.00 0.00 H new ATOM 126 N LYS A 8 0.584 5.729 -3.229 1.00 0.00 N ATOM 127 CA LYS A 8 0.396 4.844 -4.408 1.00 0.00 C ATOM 128 C LYS A 8 -0.254 3.468 -4.063 1.00 0.00 C ATOM 129 O LYS A 8 -0.603 3.161 -2.917 1.00 0.00 O ATOM 130 CB LYS A 8 1.753 4.766 -5.179 1.00 0.00 C ATOM 131 CG LYS A 8 2.916 3.966 -4.542 1.00 0.00 C ATOM 132 CD LYS A 8 3.826 4.796 -3.606 1.00 0.00 C ATOM 133 CE LYS A 8 5.045 4.053 -3.033 1.00 0.00 C ATOM 134 NZ LYS A 8 6.091 3.793 -4.041 1.00 0.00 N ATOM 0 H LYS A 8 1.270 5.373 -2.564 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.347 5.276 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.553 4.337 -6.161 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.101 5.786 -5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.500 3.131 -3.978 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.527 3.540 -5.338 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.180 5.669 -4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.224 5.163 -2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.471 4.640 -2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.717 3.105 -2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.885 3.291 -3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.698 3.209 -4.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.428 4.696 -4.432 1.00 0.00 H new ATOM 147 N ARG A 9 -0.435 2.664 -5.124 1.00 0.00 N ATOM 148 CA ARG A 9 -1.055 1.314 -5.057 1.00 0.00 C ATOM 149 C ARG A 9 0.087 0.266 -5.149 1.00 0.00 C ATOM 150 O ARG A 9 0.568 -0.205 -4.114 1.00 0.00 O ATOM 151 CB ARG A 9 -2.198 1.191 -6.117 1.00 0.00 C ATOM 152 CG ARG A 9 -3.602 1.727 -5.742 1.00 0.00 C ATOM 153 CD ARG A 9 -3.680 3.213 -5.344 1.00 0.00 C ATOM 154 NE ARG A 9 -5.076 3.617 -5.047 1.00 0.00 N ATOM 155 CZ ARG A 9 -5.429 4.776 -4.465 1.00 0.00 C ATOM 156 NH1 ARG A 9 -4.567 5.711 -4.087 1.00 0.00 N ATOM 157 NH2 ARG A 9 -6.708 4.995 -4.258 1.00 0.00 N ATOM 0 H ARG A 9 -0.154 2.929 -6.068 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.564 1.128 -4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.873 1.710 -7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.301 0.137 -6.375 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.268 1.564 -6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.987 1.130 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.053 3.391 -4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.284 3.829 -6.151 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.821 2.969 -5.303 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.567 5.572 -4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.904 6.569 -3.650 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.397 4.296 -4.537 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.012 5.864 -3.819 1.00 0.00 H new ATOM 170 N SER A 10 0.545 -0.075 -6.367 1.00 0.00 N ATOM 171 CA SER A 10 1.742 -0.934 -6.575 1.00 0.00 C ATOM 172 C SER A 10 3.031 -0.113 -6.293 1.00 0.00 C ATOM 173 O SER A 10 3.385 0.775 -7.078 1.00 0.00 O ATOM 174 CB SER A 10 1.715 -1.545 -7.996 1.00 0.00 C ATOM 175 OG SER A 10 1.749 -0.554 -9.022 1.00 0.00 O ATOM 0 H SER A 10 0.104 0.231 -7.235 1.00 0.00 H new ATOM 0 HA SER A 10 1.733 -1.768 -5.874 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.566 -2.215 -8.115 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.815 -2.150 -8.110 1.00 0.00 H new ATOM 0 HG SER A 10 2.331 0.184 -8.745 1.00 0.00 H new ATOM 181 N GLY A 11 3.688 -0.369 -5.147 1.00 0.00 N ATOM 182 CA GLY A 11 4.819 0.484 -4.710 1.00 0.00 C ATOM 183 C GLY A 11 5.608 -0.110 -3.541 1.00 0.00 C ATOM 184 O GLY A 11 5.571 0.432 -2.436 1.00 0.00 O ATOM 0 H GLY A 11 3.466 -1.140 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.493 0.641 -5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.436 1.463 -4.421 1.00 0.00 H new ATOM 188 N LYS A 12 6.309 -1.209 -3.862 1.00 0.00 N ATOM 189 CA LYS A 12 7.007 -2.146 -2.927 1.00 0.00 C ATOM 190 C LYS A 12 7.077 -1.901 -1.372 1.00 0.00 C ATOM 191 O LYS A 12 6.538 -2.769 -0.678 1.00 0.00 O ATOM 192 CB LYS A 12 8.379 -2.575 -3.527 1.00 0.00 C ATOM 193 CG LYS A 12 8.297 -3.480 -4.779 1.00 0.00 C ATOM 194 CD LYS A 12 9.682 -3.921 -5.298 1.00 0.00 C ATOM 195 CE LYS A 12 9.648 -4.805 -6.559 1.00 0.00 C ATOM 196 NZ LYS A 12 9.133 -6.164 -6.300 1.00 0.00 N ATOM 0 H LYS A 12 6.419 -1.496 -4.835 1.00 0.00 H new ATOM 0 HA LYS A 12 6.275 -2.953 -2.890 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.942 -1.677 -3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.946 -3.098 -2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.706 -4.365 -4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.771 -2.947 -5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.275 -3.031 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.196 -4.464 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.026 -4.325 -7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.654 -4.877 -6.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.134 -6.710 -7.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.739 -6.637 -5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.162 -6.103 -5.932 1.00 0.00 H new ATOM 209 N PRO A 13 7.668 -0.838 -0.748 1.00 0.00 N ATOM 210 CA PRO A 13 7.633 -0.687 0.733 1.00 0.00 C ATOM 211 C PRO A 13 6.324 -0.085 1.349 1.00 0.00 C ATOM 212 O PRO A 13 5.661 -0.751 2.149 1.00 0.00 O ATOM 213 CB PRO A 13 8.916 0.137 0.987 1.00 0.00 C ATOM 214 CG PRO A 13 9.133 0.964 -0.285 1.00 0.00 C ATOM 215 CD PRO A 13 8.630 0.062 -1.413 1.00 0.00 C ATOM 0 HA PRO A 13 7.612 -1.648 1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.802 0.781 1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.768 -0.514 1.181 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.579 1.902 -0.249 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.184 1.220 -0.419 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.154 0.641 -2.205 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.446 -0.495 -1.873 1.00 0.00 H new ATOM 223 N ARG A 14 5.988 1.168 1.002 1.00 0.00 N ATOM 224 CA ARG A 14 5.052 2.024 1.804 1.00 0.00 C ATOM 225 C ARG A 14 3.555 2.033 1.466 1.00 0.00 C ATOM 226 O ARG A 14 2.684 1.664 2.258 1.00 0.00 O ATOM 227 CB ARG A 14 5.677 3.439 1.953 1.00 0.00 C ATOM 228 CG ARG A 14 5.747 4.404 0.738 1.00 0.00 C ATOM 229 CD ARG A 14 6.470 5.740 1.014 1.00 0.00 C ATOM 230 NE ARG A 14 5.663 6.691 1.825 1.00 0.00 N ATOM 231 CZ ARG A 14 4.761 7.561 1.333 1.00 0.00 C ATOM 232 NH1 ARG A 14 4.468 7.677 0.045 1.00 0.00 N ATOM 233 NH2 ARG A 14 4.129 8.340 2.181 1.00 0.00 N ATOM 0 H ARG A 14 6.347 1.629 0.165 1.00 0.00 H new ATOM 0 HA ARG A 14 4.978 1.518 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.125 3.953 2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.696 3.304 2.315 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.253 3.896 -0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.732 4.619 0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.408 5.537 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.725 6.210 0.064 1.00 0.00 H new ATOM 0 HE ARG A 14 5.804 6.683 2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.938 7.085 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.773 8.358 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.328 8.275 3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.439 9.010 1.841 1.00 0.00 H new ATOM 246 N GLY A 15 3.322 2.450 0.233 1.00 0.00 N ATOM 247 CA GLY A 15 2.011 2.288 -0.438 1.00 0.00 C ATOM 248 C GLY A 15 1.602 0.852 -0.833 1.00 0.00 C ATOM 249 O GLY A 15 0.533 0.689 -1.422 1.00 0.00 O ATOM 0 H GLY A 15 4.025 2.912 -0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.241 2.691 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.013 2.900 -1.340 1.00 0.00 H new ATOM 253 N TYR A 16 2.440 -0.161 -0.539 1.00 0.00 N ATOM 254 CA TYR A 16 2.190 -1.556 -0.993 1.00 0.00 C ATOM 255 C TYR A 16 1.368 -2.417 -0.012 1.00 0.00 C ATOM 256 O TYR A 16 0.369 -3.005 -0.429 1.00 0.00 O ATOM 257 CB TYR A 16 3.533 -2.239 -1.359 1.00 0.00 C ATOM 258 CG TYR A 16 3.513 -3.474 -2.283 1.00 0.00 C ATOM 259 CD1 TYR A 16 2.889 -3.421 -3.535 1.00 0.00 C ATOM 260 CD2 TYR A 16 4.250 -4.613 -1.938 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.006 -4.482 -4.428 1.00 0.00 C ATOM 262 CE2 TYR A 16 4.383 -5.666 -2.839 1.00 0.00 C ATOM 263 CZ TYR A 16 3.757 -5.602 -4.082 1.00 0.00 C ATOM 264 OH TYR A 16 3.871 -6.651 -4.956 1.00 0.00 O ATOM 0 H TYR A 16 3.294 -0.047 0.008 1.00 0.00 H new ATOM 0 HA TYR A 16 1.560 -1.479 -1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.168 -1.487 -1.827 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.019 -2.532 -0.428 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.312 -2.550 -3.810 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.718 -4.675 -0.967 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.515 -4.437 -5.389 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.971 -6.532 -2.574 1.00 0.00 H new ATOM 0 HH TYR A 16 4.431 -7.350 -4.557 1.00 0.00 H new ATOM 274 N ALA A 17 1.829 -2.541 1.246 1.00 0.00 N ATOM 275 CA ALA A 17 1.508 -3.709 2.130 1.00 0.00 C ATOM 276 C ALA A 17 0.083 -4.064 2.633 1.00 0.00 C ATOM 277 O ALA A 17 -0.116 -5.037 3.365 1.00 0.00 O ATOM 278 CB ALA A 17 2.605 -3.838 3.204 1.00 0.00 C ATOM 0 H ALA A 17 2.431 -1.847 1.689 1.00 0.00 H new ATOM 0 HA ALA A 17 1.494 -4.509 1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.381 -4.685 3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.570 -3.995 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.641 -2.925 3.799 1.00 0.00 H new ATOM 284 N PHE A 18 -0.876 -3.281 2.167 1.00 0.00 N ATOM 285 CA PHE A 18 -2.352 -3.567 2.293 1.00 0.00 C ATOM 286 C PHE A 18 -3.395 -2.835 1.398 1.00 0.00 C ATOM 287 O PHE A 18 -4.604 -3.073 1.433 1.00 0.00 O ATOM 288 CB PHE A 18 -2.813 -3.450 3.767 1.00 0.00 C ATOM 289 CG PHE A 18 -3.230 -4.752 4.460 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.452 -5.352 4.136 1.00 0.00 C ATOM 291 CD2 PHE A 18 -2.420 -5.332 5.442 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.844 -6.531 4.765 1.00 0.00 C ATOM 293 CE2 PHE A 18 -2.814 -6.512 6.070 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.025 -7.111 5.730 1.00 0.00 C ATOM 0 H PHE A 18 -0.680 -2.408 1.678 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.367 -4.579 1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.003 -3.002 4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.654 -2.758 3.807 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.094 -4.899 3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.486 -4.864 5.714 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.783 -6.996 4.504 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.181 -6.962 6.820 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.329 -8.027 6.216 1.00 0.00 H new ATOM 304 N ILE A 19 -2.838 -1.975 0.597 1.00 0.00 N ATOM 305 CA ILE A 19 -3.528 -1.306 -0.547 1.00 0.00 C ATOM 306 C ILE A 19 -3.544 -2.241 -1.799 1.00 0.00 C ATOM 307 O ILE A 19 -4.622 -2.657 -2.233 1.00 0.00 O ATOM 308 CB ILE A 19 -2.897 0.114 -0.853 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.812 1.059 0.381 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.615 0.807 -2.037 1.00 0.00 C ATOM 311 CD1 ILE A 19 -2.163 2.442 0.193 1.00 0.00 C ATOM 0 H ILE A 19 -1.864 -1.689 0.696 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.566 -1.124 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.864 -0.088 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.825 1.214 0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.262 0.536 1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.158 1.779 -2.221 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.524 0.188 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.669 0.942 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.178 2.983 1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.132 2.318 -0.138 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.719 3.006 -0.556 1.00 0.00 H new ATOM 323 N GLU A 20 -2.361 -2.555 -2.351 1.00 0.00 N ATOM 324 CA GLU A 20 -2.224 -3.559 -3.453 1.00 0.00 C ATOM 325 C GLU A 20 -1.890 -4.999 -2.987 1.00 0.00 C ATOM 326 O GLU A 20 -2.486 -5.971 -3.460 1.00 0.00 O ATOM 327 CB GLU A 20 -1.127 -3.046 -4.425 1.00 0.00 C ATOM 328 CG GLU A 20 -1.018 -3.741 -5.802 1.00 0.00 C ATOM 329 CD GLU A 20 -2.176 -3.434 -6.755 1.00 0.00 C ATOM 330 OE1 GLU A 20 -3.188 -4.128 -6.839 1.00 0.00 O ATOM 331 OE2 GLU A 20 -1.953 -2.305 -7.498 1.00 0.00 O ATOM 0 H GLU A 20 -1.477 -2.136 -2.062 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.198 -3.643 -3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.298 -1.983 -4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.163 -3.137 -3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.084 -3.440 -6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.965 -4.819 -5.649 1.00 0.00 H new ATOM 339 N TYR A 21 -0.947 -5.095 -2.038 1.00 0.00 N ATOM 340 CA TYR A 21 -0.410 -6.397 -1.569 1.00 0.00 C ATOM 341 C TYR A 21 -1.237 -6.914 -0.370 1.00 0.00 C ATOM 342 O TYR A 21 -1.124 -6.492 0.780 1.00 0.00 O ATOM 343 CB TYR A 21 1.099 -6.221 -1.277 1.00 0.00 C ATOM 344 CG TYR A 21 1.875 -7.488 -0.880 1.00 0.00 C ATOM 345 CD1 TYR A 21 2.284 -8.402 -1.857 1.00 0.00 C ATOM 346 CD2 TYR A 21 2.209 -7.717 0.460 1.00 0.00 C ATOM 347 CE1 TYR A 21 3.018 -9.530 -1.498 1.00 0.00 C ATOM 348 CE2 TYR A 21 2.942 -8.847 0.816 1.00 0.00 C ATOM 349 CZ TYR A 21 3.347 -9.751 -0.163 1.00 0.00 C ATOM 350 OH TYR A 21 4.072 -10.860 0.186 1.00 0.00 O ATOM 351 OXT TYR A 21 -2.109 -7.905 -0.740 1.00 0.00 O ATOM 0 H TYR A 21 -0.534 -4.286 -1.573 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.502 -7.170 -2.332 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.570 -5.796 -2.163 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.208 -5.489 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.030 -8.232 -2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.898 -7.016 1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.332 -10.233 -2.255 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.196 -9.022 1.851 1.00 0.00 H new ATOM 0 HH TYR A 21 4.217 -10.864 1.155 1.00 0.00 H new