USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 146:sc= -0.278 (180deg=-1.3!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -48:sc= 0.847 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0804 K(o=-0.08,f=-2.4!) USER MOD Single : A 14 SER OG : rot 8:sc= 0.0777! USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 92:sc= -0.445! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.964 11.459 -4.230 1.00 0.00 N ATOM 2 CA MET A 1 -8.385 11.005 -4.278 1.00 0.00 C ATOM 3 C MET A 1 -8.457 9.539 -4.713 1.00 0.00 C ATOM 4 O MET A 1 -8.438 9.238 -5.889 1.00 0.00 O ATOM 5 CB MET A 1 -9.057 11.907 -5.315 1.00 0.00 C ATOM 6 CG MET A 1 -10.478 12.244 -4.860 1.00 0.00 C ATOM 7 SD MET A 1 -11.515 12.560 -6.308 1.00 0.00 S ATOM 8 CE MET A 1 -11.578 10.857 -6.916 1.00 0.00 C ATOM 0 H1 MET A 1 -6.928 12.455 -3.934 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.436 10.876 -3.550 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.537 11.363 -5.173 1.00 0.00 H new ATOM 0 HA MET A 1 -8.872 11.072 -3.305 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.479 12.822 -5.444 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.084 11.407 -6.283 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.890 11.420 -4.277 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.465 13.119 -4.210 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.549 10.670 -7.374 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.793 10.706 -7.657 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.430 10.168 -6.084 1.00 0.00 H new ATOM 20 N PRO A 2 -8.540 8.675 -3.739 1.00 0.00 N ATOM 21 CA PRO A 2 -8.619 7.221 -4.016 1.00 0.00 C ATOM 22 C PRO A 2 -10.001 6.854 -4.564 1.00 0.00 C ATOM 23 O PRO A 2 -11.017 7.230 -4.014 1.00 0.00 O ATOM 24 CB PRO A 2 -8.388 6.583 -2.649 1.00 0.00 C ATOM 25 CG PRO A 2 -8.800 7.626 -1.657 1.00 0.00 C ATOM 26 CD PRO A 2 -8.568 8.969 -2.302 1.00 0.00 C ATOM 0 HA PRO A 2 -7.899 6.888 -4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.978 5.674 -2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.343 6.303 -2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.849 7.506 -1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.220 7.535 -0.739 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.363 9.673 -2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.631 9.415 -1.968 1.00 0.00 H new ATOM 34 N GLY A 3 -10.047 6.122 -5.645 1.00 0.00 N ATOM 35 CA GLY A 3 -11.363 5.732 -6.225 1.00 0.00 C ATOM 36 C GLY A 3 -12.198 5.020 -5.160 1.00 0.00 C ATOM 37 O GLY A 3 -11.865 5.027 -3.991 1.00 0.00 O ATOM 0 H GLY A 3 -9.231 5.778 -6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.890 6.616 -6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.214 5.077 -7.084 1.00 0.00 H new ATOM 41 N THR A 4 -13.280 4.404 -5.552 1.00 0.00 N ATOM 42 CA THR A 4 -14.132 3.692 -4.560 1.00 0.00 C ATOM 43 C THR A 4 -13.671 2.239 -4.448 1.00 0.00 C ATOM 44 O THR A 4 -14.466 1.332 -4.301 1.00 0.00 O ATOM 45 CB THR A 4 -15.593 3.734 -5.017 1.00 0.00 C ATOM 46 OG1 THR A 4 -16.412 3.112 -4.036 1.00 0.00 O ATOM 47 CG2 THR A 4 -15.735 2.995 -6.348 1.00 0.00 C ATOM 0 H THR A 4 -13.610 4.364 -6.516 1.00 0.00 H new ATOM 0 HA THR A 4 -14.045 4.177 -3.588 1.00 0.00 H new ATOM 0 HB THR A 4 -15.904 4.771 -5.146 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.017 2.254 -3.776 1.00 0.00 H new ATOM 0 HG21 THR A 4 -16.775 3.026 -6.672 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.107 3.474 -7.099 1.00 0.00 H new ATOM 0 HG23 THR A 4 -15.424 1.958 -6.223 1.00 0.00 H new ATOM 55 N ILE A 5 -12.388 2.019 -4.509 1.00 0.00 N ATOM 56 CA ILE A 5 -11.858 0.634 -4.401 1.00 0.00 C ATOM 57 C ILE A 5 -10.557 0.649 -3.603 1.00 0.00 C ATOM 58 O ILE A 5 -9.477 0.591 -4.154 1.00 0.00 O ATOM 59 CB ILE A 5 -11.583 0.069 -5.784 1.00 0.00 C ATOM 60 CG1 ILE A 5 -12.907 -0.144 -6.510 1.00 0.00 C ATOM 61 CG2 ILE A 5 -10.858 -1.266 -5.631 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.790 0.378 -7.939 1.00 0.00 C ATOM 0 H ILE A 5 -11.681 2.744 -4.630 1.00 0.00 H new ATOM 0 HA ILE A 5 -12.598 0.012 -3.898 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.965 0.759 -6.359 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.164 -1.203 -6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.710 0.375 -5.986 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.654 -1.684 -6.617 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.918 -1.111 -5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.484 -1.957 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.735 0.227 -8.460 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.552 1.442 -7.920 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.998 -0.161 -8.460 1.00 0.00 H new ATOM 74 N LYS A 6 -10.657 0.723 -2.313 1.00 0.00 N ATOM 75 CA LYS A 6 -9.434 0.741 -1.461 1.00 0.00 C ATOM 76 C LYS A 6 -9.794 0.292 -0.043 1.00 0.00 C ATOM 77 O LYS A 6 -9.398 0.901 0.931 1.00 0.00 O ATOM 78 CB LYS A 6 -8.861 2.160 -1.415 1.00 0.00 C ATOM 79 CG LYS A 6 -7.709 2.281 -2.415 1.00 0.00 C ATOM 80 CD LYS A 6 -6.471 1.574 -1.859 1.00 0.00 C ATOM 81 CE LYS A 6 -5.541 1.194 -3.012 1.00 0.00 C ATOM 82 NZ LYS A 6 -4.329 2.035 -2.819 1.00 0.00 N ATOM 0 H LYS A 6 -11.539 0.772 -1.803 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.691 0.063 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.639 2.885 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.508 2.388 -0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.995 1.839 -3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.487 3.331 -2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.951 2.226 -1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.766 0.682 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.294 0.133 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.008 1.390 -3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.642 1.832 -3.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.595 3.040 -2.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.902 1.822 -1.895 1.00 0.00 H new ATOM 96 N GLU A 7 -10.547 -0.767 0.080 1.00 0.00 N ATOM 97 CA GLU A 7 -10.939 -1.253 1.434 1.00 0.00 C ATOM 98 C GLU A 7 -9.996 -2.376 1.871 1.00 0.00 C ATOM 99 O GLU A 7 -10.425 -3.425 2.312 1.00 0.00 O ATOM 100 CB GLU A 7 -12.373 -1.779 1.387 1.00 0.00 C ATOM 101 CG GLU A 7 -13.185 -0.938 0.403 1.00 0.00 C ATOM 102 CD GLU A 7 -14.618 -1.467 0.337 1.00 0.00 C ATOM 103 OE1 GLU A 7 -14.933 -2.364 1.101 1.00 0.00 O ATOM 104 OE2 GLU A 7 -15.376 -0.968 -0.479 1.00 0.00 O ATOM 0 H GLU A 7 -10.908 -1.317 -0.699 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.874 -0.431 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.379 -2.825 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.822 -1.734 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.186 0.106 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.727 -0.974 -0.586 1.00 0.00 H new ATOM 111 N ASN A 8 -8.716 -2.166 1.747 1.00 0.00 N ATOM 112 CA ASN A 8 -7.745 -3.224 2.151 1.00 0.00 C ATOM 113 C ASN A 8 -6.546 -2.593 2.865 1.00 0.00 C ATOM 114 O ASN A 8 -5.416 -2.736 2.440 1.00 0.00 O ATOM 115 CB ASN A 8 -7.259 -3.964 0.902 1.00 0.00 C ATOM 116 CG ASN A 8 -6.651 -5.307 1.308 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.394 -5.545 2.472 1.00 0.00 O ATOM 118 ND2 ASN A 8 -6.410 -6.203 0.390 1.00 0.00 N ATOM 0 H ASN A 8 -8.299 -1.309 1.384 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.236 -3.921 2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.090 -4.122 0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.519 -3.362 0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.006 -7.103 0.649 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.626 -6.003 -0.587 1.00 0.00 H new ATOM 125 N ILE A 9 -6.774 -1.898 3.947 1.00 0.00 N ATOM 126 CA ILE A 9 -5.637 -1.270 4.676 1.00 0.00 C ATOM 127 C ILE A 9 -5.251 -2.132 5.885 1.00 0.00 C ATOM 128 O ILE A 9 -4.813 -3.255 5.735 1.00 0.00 O ATOM 129 CB ILE A 9 -6.031 0.131 5.137 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.504 0.942 3.933 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.816 0.813 5.772 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.916 0.504 3.551 1.00 0.00 C ATOM 0 H ILE A 9 -7.695 -1.739 4.356 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.780 -1.197 4.007 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.835 0.067 5.870 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.493 2.006 4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.826 0.795 3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.092 1.814 6.103 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.477 0.229 6.627 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.013 0.882 5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.256 1.082 2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.912 -0.556 3.297 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.589 0.673 4.391 1.00 0.00 H new ATOM 144 N ILE A 10 -5.404 -1.621 7.083 1.00 0.00 N ATOM 145 CA ILE A 10 -5.036 -2.410 8.282 1.00 0.00 C ATOM 146 C ILE A 10 -3.589 -2.889 8.145 1.00 0.00 C ATOM 147 O ILE A 10 -3.002 -2.829 7.084 1.00 0.00 O ATOM 148 CB ILE A 10 -5.973 -3.607 8.399 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.361 -3.119 8.823 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.433 -4.584 9.445 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.047 -2.434 7.639 1.00 0.00 C ATOM 0 H ILE A 10 -5.770 -0.688 7.274 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.126 -1.794 9.177 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.040 -4.114 7.436 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.963 -3.959 9.169 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.274 -2.424 9.658 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.105 -5.438 9.526 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.443 -4.928 9.145 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.365 -4.083 10.410 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.035 -2.087 7.942 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.448 -1.584 7.314 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.148 -3.143 6.817 1.00 0.00 H new ATOM 163 N PHE A 11 -3.008 -3.359 9.208 1.00 0.00 N ATOM 164 CA PHE A 11 -1.609 -3.839 9.153 1.00 0.00 C ATOM 165 C PHE A 11 -1.568 -5.232 8.520 1.00 0.00 C ATOM 166 O PHE A 11 -0.938 -6.137 9.031 1.00 0.00 O ATOM 167 CB PHE A 11 -1.067 -3.906 10.578 1.00 0.00 C ATOM 168 CG PHE A 11 -1.611 -2.749 11.386 1.00 0.00 C ATOM 169 CD1 PHE A 11 -1.233 -1.438 11.072 1.00 0.00 C ATOM 170 CD2 PHE A 11 -2.491 -2.989 12.448 1.00 0.00 C ATOM 171 CE1 PHE A 11 -1.734 -0.367 11.822 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.993 -1.917 13.196 1.00 0.00 C ATOM 173 CZ PHE A 11 -2.614 -0.606 12.882 1.00 0.00 C ATOM 0 H PHE A 11 -3.451 -3.431 10.124 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.002 -3.161 8.553 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.351 -4.851 11.041 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.022 -3.872 10.565 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.555 -1.253 10.252 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.783 -4.000 12.690 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.441 0.644 11.582 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.672 -2.101 14.015 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.002 0.221 13.459 1.00 0.00 H new ATOM 183 N GLY A 12 -2.233 -5.414 7.413 1.00 0.00 N ATOM 184 CA GLY A 12 -2.230 -6.749 6.749 1.00 0.00 C ATOM 185 C GLY A 12 -2.043 -6.578 5.240 1.00 0.00 C ATOM 186 O GLY A 12 -2.096 -7.528 4.486 1.00 0.00 O ATOM 0 H GLY A 12 -2.779 -4.695 6.938 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.429 -7.366 7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.167 -7.268 6.952 1.00 0.00 H new ATOM 190 N VAL A 13 -1.822 -5.371 4.796 1.00 0.00 N ATOM 191 CA VAL A 13 -1.631 -5.127 3.341 1.00 0.00 C ATOM 192 C VAL A 13 -0.153 -5.292 2.988 1.00 0.00 C ATOM 193 O VAL A 13 0.389 -4.581 2.165 1.00 0.00 O ATOM 194 CB VAL A 13 -2.066 -3.699 3.030 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.276 -2.744 3.921 1.00 0.00 C ATOM 196 CG2 VAL A 13 -1.778 -3.382 1.567 1.00 0.00 C ATOM 0 H VAL A 13 -1.765 -4.539 5.384 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.222 -5.836 2.761 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.134 -3.588 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.576 -1.718 3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.477 -2.973 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.210 -2.859 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.090 -2.361 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.710 -3.484 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.328 -4.074 0.930 1.00 0.00 H new ATOM 206 N SER A 14 0.505 -6.222 3.609 1.00 0.00 N ATOM 207 CA SER A 14 1.948 -6.430 3.317 1.00 0.00 C ATOM 208 C SER A 14 2.684 -5.104 3.515 1.00 0.00 C ATOM 209 O SER A 14 3.597 -4.766 2.787 1.00 0.00 O ATOM 210 CB SER A 14 2.107 -6.906 1.875 1.00 0.00 C ATOM 211 OG SER A 14 3.437 -6.656 1.437 1.00 0.00 O ATOM 0 H SER A 14 0.108 -6.850 4.308 1.00 0.00 H new ATOM 0 HA SER A 14 2.365 -7.182 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.884 -7.971 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.397 -6.389 1.230 1.00 0.00 H new ATOM 0 HG SER A 14 3.982 -6.361 2.197 1.00 0.00 H new ATOM 217 N TYR A 15 2.284 -4.350 4.501 1.00 0.00 N ATOM 218 CA TYR A 15 2.940 -3.043 4.764 1.00 0.00 C ATOM 219 C TYR A 15 3.113 -2.281 3.451 1.00 0.00 C ATOM 220 O TYR A 15 4.207 -2.112 2.959 1.00 0.00 O ATOM 221 CB TYR A 15 4.303 -3.280 5.410 1.00 0.00 C ATOM 222 CG TYR A 15 4.470 -2.341 6.579 1.00 0.00 C ATOM 223 CD1 TYR A 15 4.840 -1.009 6.360 1.00 0.00 C ATOM 224 CD2 TYR A 15 4.253 -2.801 7.884 1.00 0.00 C ATOM 225 CE1 TYR A 15 4.995 -0.137 7.445 1.00 0.00 C ATOM 226 CE2 TYR A 15 4.407 -1.930 8.969 1.00 0.00 C ATOM 227 CZ TYR A 15 4.779 -0.597 8.749 1.00 0.00 C ATOM 228 OH TYR A 15 4.930 0.262 9.819 1.00 0.00 O ATOM 0 H TYR A 15 1.525 -4.587 5.140 1.00 0.00 H new ATOM 0 HA TYR A 15 2.319 -2.453 5.439 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.385 -4.314 5.745 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.097 -3.117 4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.006 -0.653 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.967 -3.828 8.053 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.281 0.890 7.275 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.239 -2.285 9.975 1.00 0.00 H new ATOM 0 HH TYR A 15 4.741 -0.218 10.653 1.00 0.00 H new ATOM 238 N ASP A 16 2.033 -1.814 2.888 1.00 0.00 N ATOM 239 CA ASP A 16 2.113 -1.051 1.611 1.00 0.00 C ATOM 240 C ASP A 16 3.143 -1.689 0.676 1.00 0.00 C ATOM 241 O ASP A 16 4.105 -1.065 0.276 1.00 0.00 O ATOM 242 CB ASP A 16 2.508 0.394 1.912 1.00 0.00 C ATOM 243 CG ASP A 16 2.815 1.129 0.605 1.00 0.00 C ATOM 244 OD1 ASP A 16 1.875 1.510 -0.071 1.00 0.00 O ATOM 245 OD2 ASP A 16 3.985 1.297 0.304 1.00 0.00 O ATOM 0 H ASP A 16 1.091 -1.929 3.261 1.00 0.00 H new ATOM 0 HA ASP A 16 1.140 -1.069 1.120 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.701 0.899 2.443 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.380 0.414 2.565 1.00 0.00 H new ATOM 250 N GLU A 17 2.944 -2.927 0.318 1.00 0.00 N ATOM 251 CA GLU A 17 3.903 -3.601 -0.600 1.00 0.00 C ATOM 252 C GLU A 17 5.280 -3.677 0.056 1.00 0.00 C ATOM 253 O GLU A 17 6.248 -3.141 -0.443 1.00 0.00 O ATOM 254 CB GLU A 17 4.003 -2.811 -1.905 1.00 0.00 C ATOM 255 CG GLU A 17 3.272 -3.568 -3.015 1.00 0.00 C ATOM 256 CD GLU A 17 3.214 -2.703 -4.275 1.00 0.00 C ATOM 257 OE1 GLU A 17 2.735 -1.586 -4.184 1.00 0.00 O ATOM 258 OE2 GLU A 17 3.651 -3.175 -5.313 1.00 0.00 O ATOM 0 H GLU A 17 2.158 -3.501 0.622 1.00 0.00 H new ATOM 0 HA GLU A 17 3.549 -4.610 -0.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.567 -1.820 -1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.049 -2.666 -2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.786 -4.505 -3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.263 -3.824 -2.691 1.00 0.00 H new ATOM 265 N TYR A 18 5.371 -4.339 1.173 1.00 0.00 N ATOM 266 CA TYR A 18 6.683 -4.456 1.867 1.00 0.00 C ATOM 267 C TYR A 18 7.309 -3.076 2.003 1.00 0.00 C ATOM 268 O TYR A 18 8.436 -2.857 1.606 1.00 0.00 O ATOM 269 CB TYR A 18 7.620 -5.356 1.060 1.00 0.00 C ATOM 270 CG TYR A 18 8.922 -5.519 1.808 1.00 0.00 C ATOM 271 CD1 TYR A 18 8.978 -6.343 2.936 1.00 0.00 C ATOM 272 CD2 TYR A 18 10.072 -4.847 1.373 1.00 0.00 C ATOM 273 CE1 TYR A 18 10.183 -6.497 3.632 1.00 0.00 C ATOM 274 CE2 TYR A 18 11.278 -5.001 2.068 1.00 0.00 C ATOM 275 CZ TYR A 18 11.333 -5.827 3.198 1.00 0.00 C ATOM 276 OH TYR A 18 12.521 -5.979 3.884 1.00 0.00 O ATOM 0 H TYR A 18 4.592 -4.806 1.637 1.00 0.00 H new ATOM 0 HA TYR A 18 6.527 -4.890 2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.157 -6.329 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 18 7.804 -4.921 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.091 -6.861 3.271 1.00 0.00 H new ATOM 0 HD2 TYR A 18 10.028 -4.210 0.502 1.00 0.00 H new ATOM 0 HE1 TYR A 18 10.225 -7.133 4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.165 -4.483 1.733 1.00 0.00 H new ATOM 0 HH TYR A 18 13.220 -5.446 3.450 1.00 0.00 H new ATOM 286 N ARG A 19 6.581 -2.145 2.558 1.00 0.00 N ATOM 287 CA ARG A 19 7.117 -0.768 2.714 1.00 0.00 C ATOM 288 C ARG A 19 7.901 -0.405 1.461 1.00 0.00 C ATOM 289 O ARG A 19 9.098 -0.198 1.492 1.00 0.00 O ATOM 290 CB ARG A 19 8.028 -0.707 3.936 1.00 0.00 C ATOM 291 CG ARG A 19 8.716 0.657 3.991 1.00 0.00 C ATOM 292 CD ARG A 19 10.183 0.474 4.386 1.00 0.00 C ATOM 293 NE ARG A 19 10.453 1.196 5.660 1.00 0.00 N ATOM 294 CZ ARG A 19 9.728 0.947 6.716 1.00 0.00 C ATOM 295 NH1 ARG A 19 9.744 -0.243 7.254 1.00 0.00 N ATOM 296 NH2 ARG A 19 8.989 1.888 7.236 1.00 0.00 N ATOM 0 H ARG A 19 5.634 -2.283 2.911 1.00 0.00 H new ATOM 0 HA ARG A 19 6.298 -0.062 2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.448 -0.870 4.844 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.774 -1.501 3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.648 1.149 3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.212 1.301 4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.409 -0.586 4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.832 0.853 3.597 1.00 0.00 H new ATOM 0 HE ARG A 19 11.204 1.885 5.707 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.323 -0.978 6.849 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.177 -0.437 8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.978 2.818 6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.422 1.694 8.061 1.00 0.00 H new ATOM 310 N TYR A 20 7.229 -0.342 0.354 1.00 0.00 N ATOM 311 CA TYR A 20 7.916 -0.006 -0.909 1.00 0.00 C ATOM 312 C TYR A 20 8.818 -1.169 -1.317 1.00 0.00 C ATOM 313 O TYR A 20 10.026 -1.049 -1.346 1.00 0.00 O ATOM 314 CB TYR A 20 8.750 1.255 -0.710 1.00 0.00 C ATOM 315 CG TYR A 20 8.087 2.143 0.315 1.00 0.00 C ATOM 316 CD1 TYR A 20 6.695 2.290 0.311 1.00 0.00 C ATOM 317 CD2 TYR A 20 8.859 2.813 1.268 1.00 0.00 C ATOM 318 CE1 TYR A 20 6.074 3.109 1.260 1.00 0.00 C ATOM 319 CE2 TYR A 20 8.239 3.634 2.219 1.00 0.00 C ATOM 320 CZ TYR A 20 6.847 3.782 2.215 1.00 0.00 C ATOM 321 OH TYR A 20 6.235 4.590 3.152 1.00 0.00 O ATOM 0 H TYR A 20 6.226 -0.510 0.271 1.00 0.00 H new ATOM 0 HA TYR A 20 7.181 0.171 -1.695 1.00 0.00 H new ATOM 0 HB2 TYR A 20 9.755 0.991 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.854 1.788 -1.655 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.100 1.771 -0.425 1.00 0.00 H new ATOM 0 HD2 TYR A 20 9.933 2.698 1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.000 3.222 1.256 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.835 4.153 2.955 1.00 0.00 H new ATOM 0 HH TYR A 20 6.914 4.981 3.740 1.00 0.00 H new ATOM 331 N ARG A 21 8.230 -2.292 -1.632 1.00 0.00 N ATOM 332 CA ARG A 21 9.017 -3.492 -2.054 1.00 0.00 C ATOM 333 C ARG A 21 9.747 -3.200 -3.369 1.00 0.00 C ATOM 334 O ARG A 21 9.615 -3.921 -4.337 1.00 0.00 O ATOM 335 CB ARG A 21 8.062 -4.668 -2.272 1.00 0.00 C ATOM 336 CG ARG A 21 8.790 -5.983 -1.989 1.00 0.00 C ATOM 337 CD ARG A 21 8.285 -7.058 -2.954 1.00 0.00 C ATOM 338 NE ARG A 21 6.802 -6.962 -3.071 1.00 0.00 N ATOM 339 CZ ARG A 21 6.060 -8.010 -2.840 1.00 0.00 C ATOM 340 NH1 ARG A 21 6.343 -9.149 -3.410 1.00 0.00 N ATOM 341 NH2 ARG A 21 5.030 -7.918 -2.042 1.00 0.00 N ATOM 0 H ARG A 21 7.220 -2.433 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 21 9.744 -3.734 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.196 -4.572 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.689 -4.661 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.865 -5.849 -2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.618 -6.293 -0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.747 -6.929 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.569 -8.047 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 21 6.367 -6.077 -3.332 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.145 -9.220 -4.037 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.763 -9.968 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.806 -7.027 -1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.450 -8.737 -1.861 1.00 0.00 H new ATOM 355 N SER A 22 10.509 -2.147 -3.404 1.00 0.00 N ATOM 356 CA SER A 22 11.256 -1.786 -4.640 1.00 0.00 C ATOM 357 C SER A 22 10.315 -1.079 -5.614 1.00 0.00 C ATOM 358 O SER A 22 10.304 -1.354 -6.798 1.00 0.00 O ATOM 359 CB SER A 22 11.819 -3.048 -5.290 1.00 0.00 C ATOM 360 OG SER A 22 12.040 -4.031 -4.288 1.00 0.00 O ATOM 0 H SER A 22 10.649 -1.511 -2.619 1.00 0.00 H new ATOM 0 HA SER A 22 12.080 -1.120 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.124 -3.426 -6.040 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.752 -2.821 -5.805 1.00 0.00 H new ATOM 0 HG SER A 22 11.244 -4.596 -4.203 1.00 0.00 H new ATOM 366 N VAL A 23 9.530 -0.164 -5.120 1.00 0.00 N ATOM 367 CA VAL A 23 8.590 0.574 -6.006 1.00 0.00 C ATOM 368 C VAL A 23 8.852 2.074 -5.864 1.00 0.00 C ATOM 369 O VAL A 23 7.934 2.867 -5.801 1.00 0.00 O ATOM 370 CB VAL A 23 7.150 0.259 -5.591 1.00 0.00 C ATOM 371 CG1 VAL A 23 6.190 0.692 -6.699 1.00 0.00 C ATOM 372 CG2 VAL A 23 7.008 -1.247 -5.357 1.00 0.00 C ATOM 0 H VAL A 23 9.499 0.105 -4.137 1.00 0.00 H new ATOM 0 HA VAL A 23 8.738 0.272 -7.043 1.00 0.00 H new ATOM 0 HB VAL A 23 6.911 0.797 -4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.166 0.467 -6.402 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.291 1.764 -6.870 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.428 0.154 -7.617 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.984 -1.474 -5.061 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.248 -1.782 -6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.691 -1.558 -4.567 1.00 0.00 H new ATOM 382 N ILE A 24 10.105 2.457 -5.808 1.00 0.00 N ATOM 383 CA ILE A 24 10.466 3.900 -5.662 1.00 0.00 C ATOM 384 C ILE A 24 9.447 4.606 -4.763 1.00 0.00 C ATOM 385 O ILE A 24 9.038 5.720 -5.026 1.00 0.00 O ATOM 386 CB ILE A 24 10.517 4.563 -7.048 1.00 0.00 C ATOM 387 CG1 ILE A 24 11.400 5.811 -6.978 1.00 0.00 C ATOM 388 CG2 ILE A 24 9.113 4.965 -7.512 1.00 0.00 C ATOM 389 CD1 ILE A 24 12.828 5.408 -6.607 1.00 0.00 C ATOM 0 H ILE A 24 10.902 1.822 -5.858 1.00 0.00 H new ATOM 0 HA ILE A 24 11.449 3.982 -5.198 1.00 0.00 H new ATOM 0 HB ILE A 24 10.929 3.848 -7.761 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.395 6.327 -7.938 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.004 6.508 -6.239 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.174 5.432 -8.495 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.481 4.079 -7.570 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.683 5.671 -6.801 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.456 6.298 -6.557 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.825 4.911 -5.637 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.222 4.728 -7.362 1.00 0.00 H new ATOM 401 N LYS A 25 9.040 3.959 -3.705 1.00 0.00 N ATOM 402 CA LYS A 25 8.049 4.572 -2.777 1.00 0.00 C ATOM 403 C LYS A 25 6.966 5.304 -3.577 1.00 0.00 C ATOM 404 O LYS A 25 6.808 5.095 -4.764 1.00 0.00 O ATOM 405 CB LYS A 25 8.768 5.548 -1.841 1.00 0.00 C ATOM 406 CG LYS A 25 9.043 6.871 -2.564 1.00 0.00 C ATOM 407 CD LYS A 25 9.557 7.903 -1.559 1.00 0.00 C ATOM 408 CE LYS A 25 9.229 9.311 -2.060 1.00 0.00 C ATOM 409 NZ LYS A 25 10.552 9.932 -2.346 1.00 0.00 N ATOM 0 H LYS A 25 9.354 3.025 -3.442 1.00 0.00 H new ATOM 0 HA LYS A 25 7.574 3.791 -2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.159 5.729 -0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.706 5.111 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.778 6.720 -3.355 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.132 7.234 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.099 7.736 -0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.634 7.794 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.606 9.277 -2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.679 9.880 -1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.412 10.902 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.120 9.956 -1.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.049 9.373 -3.068 1.00 0.00 H new ATOM 423 N ALA A 26 6.218 6.160 -2.935 1.00 0.00 N ATOM 424 CA ALA A 26 5.145 6.905 -3.654 1.00 0.00 C ATOM 425 C ALA A 26 4.148 5.914 -4.257 1.00 0.00 C ATOM 426 O ALA A 26 3.423 6.308 -5.158 1.00 0.00 O ATOM 427 CB ALA A 26 5.768 7.745 -4.771 1.00 0.00 C ATOM 428 OXT ALA A 26 4.124 4.779 -3.810 1.00 0.00 O ATOM 0 H ALA A 26 6.304 6.376 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 26 4.626 7.559 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.984 8.290 -5.297 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.477 8.453 -4.342 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.288 7.091 -5.471 1.00 0.00 H new TER 434 ALA A 26