USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -122:sc= -0.795 (180deg=-3.19!) USER MOD Single : A 4 THR OG1 : rot -58:sc= 0.0587 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 14 SER OG : rot 32:sc= -4.22! 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 150:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.825 -1.227 1.754 1.00 0.00 N ATOM 2 CA MET A 1 -17.531 0.207 1.469 1.00 0.00 C ATOM 3 C MET A 1 -17.140 0.931 2.760 1.00 0.00 C ATOM 4 O MET A 1 -17.854 1.795 3.227 1.00 0.00 O ATOM 5 CB MET A 1 -18.838 0.777 0.912 1.00 0.00 C ATOM 6 CG MET A 1 -19.105 0.194 -0.477 1.00 0.00 C ATOM 7 SD MET A 1 -19.562 1.528 -1.612 1.00 0.00 S ATOM 8 CE MET A 1 -19.785 0.505 -3.090 1.00 0.00 C ATOM 0 H1 MET A 1 -17.199 -1.830 1.183 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.665 -1.420 2.763 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.816 -1.432 1.515 1.00 0.00 H new ATOM 0 HA MET A 1 -16.703 0.328 0.771 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.664 0.539 1.582 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.777 1.864 0.855 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.218 -0.322 -0.844 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.905 -0.545 -0.426 1.00 0.00 H new ATOM 0 HE1 MET A 1 -20.075 1.137 -3.929 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.850 -0.004 -3.325 1.00 0.00 H new ATOM 0 HE3 MET A 1 -20.564 -0.235 -2.906 1.00 0.00 H new ATOM 20 N PRO A 2 -16.012 0.550 3.295 1.00 0.00 N ATOM 21 CA PRO A 2 -15.517 1.171 4.546 1.00 0.00 C ATOM 22 C PRO A 2 -14.941 2.560 4.254 1.00 0.00 C ATOM 23 O PRO A 2 -13.834 2.877 4.639 1.00 0.00 O ATOM 24 CB PRO A 2 -14.422 0.215 5.011 1.00 0.00 C ATOM 25 CG PRO A 2 -13.951 -0.476 3.769 1.00 0.00 C ATOM 26 CD PRO A 2 -15.100 -0.482 2.790 1.00 0.00 C ATOM 0 HA PRO A 2 -16.296 1.313 5.295 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.608 0.754 5.495 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.806 -0.500 5.738 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.090 0.041 3.346 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.633 -1.494 3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.762 -0.254 1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.585 -1.457 2.752 1.00 0.00 H new ATOM 34 N GLY A 3 -15.685 3.389 3.572 1.00 0.00 N ATOM 35 CA GLY A 3 -15.179 4.753 3.252 1.00 0.00 C ATOM 36 C GLY A 3 -13.759 4.651 2.694 1.00 0.00 C ATOM 37 O GLY A 3 -13.244 3.570 2.492 1.00 0.00 O ATOM 0 H GLY A 3 -16.620 3.180 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -15.833 5.234 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -15.186 5.375 4.147 1.00 0.00 H new ATOM 41 N THR A 4 -13.126 5.774 2.455 1.00 0.00 N ATOM 42 CA THR A 4 -11.737 5.771 1.913 1.00 0.00 C ATOM 43 C THR A 4 -11.548 4.594 0.955 1.00 0.00 C ATOM 44 O THR A 4 -10.822 3.659 1.229 1.00 0.00 O ATOM 45 CB THR A 4 -10.745 5.685 3.074 1.00 0.00 C ATOM 46 OG1 THR A 4 -9.417 5.660 2.564 1.00 0.00 O ATOM 47 CG2 THR A 4 -11.005 4.422 3.899 1.00 0.00 C ATOM 0 H THR A 4 -13.520 6.701 2.615 1.00 0.00 H new ATOM 0 HA THR A 4 -11.559 6.692 1.358 1.00 0.00 H new ATOM 0 HB THR A 4 -10.872 6.557 3.716 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.313 4.896 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.292 4.372 4.722 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.019 4.450 4.298 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.889 3.543 3.265 1.00 0.00 H new ATOM 55 N ILE A 5 -12.201 4.636 -0.173 1.00 0.00 N ATOM 56 CA ILE A 5 -12.070 3.525 -1.160 1.00 0.00 C ATOM 57 C ILE A 5 -10.592 3.179 -1.360 1.00 0.00 C ATOM 58 O ILE A 5 -10.249 2.093 -1.781 1.00 0.00 O ATOM 59 CB ILE A 5 -12.703 3.946 -2.491 1.00 0.00 C ATOM 60 CG1 ILE A 5 -14.225 3.809 -2.392 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.189 3.050 -3.621 1.00 0.00 C ATOM 62 CD1 ILE A 5 -14.856 5.188 -2.193 1.00 0.00 C ATOM 0 H ILE A 5 -12.822 5.394 -0.456 1.00 0.00 H new ATOM 0 HA ILE A 5 -12.587 2.642 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.436 4.981 -2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.618 3.346 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.487 3.155 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.644 3.356 -4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.105 3.142 -3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.452 2.013 -3.411 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.939 5.086 -2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.474 5.634 -1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.606 5.828 -3.039 1.00 0.00 H new ATOM 74 N LYS A 6 -9.718 4.088 -1.050 1.00 0.00 N ATOM 75 CA LYS A 6 -8.268 3.815 -1.201 1.00 0.00 C ATOM 76 C LYS A 6 -7.730 3.329 0.141 1.00 0.00 C ATOM 77 O LYS A 6 -6.795 3.882 0.688 1.00 0.00 O ATOM 78 CB LYS A 6 -7.543 5.097 -1.617 1.00 0.00 C ATOM 79 CG LYS A 6 -7.017 4.948 -3.047 1.00 0.00 C ATOM 80 CD LYS A 6 -5.513 4.672 -3.011 1.00 0.00 C ATOM 81 CE LYS A 6 -4.828 5.424 -4.154 1.00 0.00 C ATOM 82 NZ LYS A 6 -3.429 5.642 -3.689 1.00 0.00 N ATOM 0 H LYS A 6 -9.948 5.016 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.105 3.057 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.222 5.947 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.718 5.298 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.535 4.134 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.217 5.856 -3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.098 4.987 -2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.327 3.602 -3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.851 4.845 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.328 6.371 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.896 6.153 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.438 6.202 -2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.976 4.723 -3.509 1.00 0.00 H new ATOM 96 N GLU A 7 -8.319 2.296 0.677 1.00 0.00 N ATOM 97 CA GLU A 7 -7.859 1.756 1.989 1.00 0.00 C ATOM 98 C GLU A 7 -6.546 1.000 1.792 1.00 0.00 C ATOM 99 O GLU A 7 -6.394 -0.129 2.215 1.00 0.00 O ATOM 100 CB GLU A 7 -8.920 0.802 2.544 1.00 0.00 C ATOM 101 CG GLU A 7 -8.540 0.379 3.964 1.00 0.00 C ATOM 102 CD GLU A 7 -9.620 -0.547 4.529 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.780 -0.324 4.228 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.267 -1.464 5.252 1.00 0.00 O ATOM 0 H GLU A 7 -9.106 1.798 0.260 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.705 2.576 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.895 1.289 2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.005 -0.076 1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.577 -0.131 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.431 1.258 4.599 1.00 0.00 H new ATOM 111 N ASN A 8 -5.602 1.618 1.145 1.00 0.00 N ATOM 112 CA ASN A 8 -4.294 0.953 0.902 1.00 0.00 C ATOM 113 C ASN A 8 -3.361 1.194 2.088 1.00 0.00 C ATOM 114 O ASN A 8 -2.230 1.603 1.923 1.00 0.00 O ATOM 115 CB ASN A 8 -3.661 1.534 -0.364 1.00 0.00 C ATOM 116 CG ASN A 8 -3.640 0.469 -1.460 1.00 0.00 C ATOM 117 OD1 ASN A 8 -2.635 -0.180 -1.677 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.717 0.260 -2.168 1.00 0.00 N ATOM 0 H ASN A 8 -5.680 2.564 0.771 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.452 -0.119 0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.226 2.404 -0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.647 1.874 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.715 -0.447 -2.903 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.560 0.804 -1.986 1.00 0.00 H new ATOM 125 N ILE A 9 -3.824 0.941 3.283 1.00 0.00 N ATOM 126 CA ILE A 9 -2.954 1.148 4.479 1.00 0.00 C ATOM 127 C ILE A 9 -1.564 0.594 4.182 1.00 0.00 C ATOM 128 O ILE A 9 -1.351 -0.103 3.209 1.00 0.00 O ATOM 129 CB ILE A 9 -3.548 0.403 5.681 1.00 0.00 C ATOM 130 CG1 ILE A 9 -4.769 1.162 6.207 1.00 0.00 C ATOM 131 CG2 ILE A 9 -2.515 0.265 6.802 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.007 0.768 5.400 1.00 0.00 C ATOM 0 H ILE A 9 -4.764 0.601 3.483 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.891 2.212 4.707 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.844 -0.594 5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.923 0.936 7.262 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.601 2.236 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.960 -0.267 7.643 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.653 -0.292 6.436 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.196 1.255 7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.875 1.310 5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.851 1.017 4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.179 -0.304 5.497 1.00 0.00 H new ATOM 144 N ILE A 10 -0.624 0.886 5.022 1.00 0.00 N ATOM 145 CA ILE A 10 0.753 0.368 4.805 1.00 0.00 C ATOM 146 C ILE A 10 0.677 -1.153 4.699 1.00 0.00 C ATOM 147 O ILE A 10 0.050 -1.806 5.510 1.00 0.00 O ATOM 148 CB ILE A 10 1.648 0.773 5.983 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.079 2.231 5.808 1.00 0.00 C ATOM 150 CG2 ILE A 10 2.891 -0.121 6.027 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.074 3.151 6.502 1.00 0.00 C ATOM 0 H ILE A 10 -0.745 1.463 5.854 1.00 0.00 H new ATOM 0 HA ILE A 10 1.177 0.784 3.891 1.00 0.00 H new ATOM 0 HB ILE A 10 1.092 0.659 6.914 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.074 2.380 6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.141 2.478 4.748 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.521 0.173 6.866 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.587 -1.161 6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.450 -0.012 5.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.383 4.189 6.376 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.087 3.010 6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.034 2.911 7.564 1.00 0.00 H new ATOM 163 N PHE A 11 1.293 -1.728 3.708 1.00 0.00 N ATOM 164 CA PHE A 11 1.224 -3.203 3.570 1.00 0.00 C ATOM 165 C PHE A 11 -0.246 -3.595 3.407 1.00 0.00 C ATOM 166 O PHE A 11 -0.671 -4.691 3.707 1.00 0.00 O ATOM 167 CB PHE A 11 1.859 -3.833 4.823 1.00 0.00 C ATOM 168 CG PHE A 11 1.292 -5.206 5.098 1.00 0.00 C ATOM 169 CD1 PHE A 11 1.604 -6.280 4.257 1.00 0.00 C ATOM 170 CD2 PHE A 11 0.447 -5.400 6.197 1.00 0.00 C ATOM 171 CE1 PHE A 11 1.072 -7.549 4.517 1.00 0.00 C ATOM 172 CE2 PHE A 11 -0.086 -6.666 6.456 1.00 0.00 C ATOM 173 CZ PHE A 11 0.226 -7.742 5.616 1.00 0.00 C ATOM 0 H PHE A 11 1.837 -1.244 2.994 1.00 0.00 H new ATOM 0 HA PHE A 11 1.771 -3.562 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.938 -3.904 4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.686 -3.187 5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.255 -6.130 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.207 -4.571 6.846 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.314 -8.379 3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.738 -6.814 7.304 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.186 -8.720 5.816 1.00 0.00 H new ATOM 183 N GLY A 12 -1.025 -2.688 2.901 1.00 0.00 N ATOM 184 CA GLY A 12 -2.466 -2.978 2.689 1.00 0.00 C ATOM 185 C GLY A 12 -2.617 -4.051 1.617 1.00 0.00 C ATOM 186 O GLY A 12 -2.686 -5.231 1.899 1.00 0.00 O ATOM 0 H GLY A 12 -0.725 -1.753 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.921 -3.314 3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.990 -2.071 2.387 1.00 0.00 H new ATOM 190 N VAL A 13 -2.674 -3.641 0.389 1.00 0.00 N ATOM 191 CA VAL A 13 -2.828 -4.614 -0.723 1.00 0.00 C ATOM 192 C VAL A 13 -1.513 -4.709 -1.498 1.00 0.00 C ATOM 193 O VAL A 13 -1.466 -5.132 -2.636 1.00 0.00 O ATOM 194 CB VAL A 13 -3.986 -4.152 -1.629 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.467 -3.592 -2.957 1.00 0.00 C ATOM 196 CG2 VAL A 13 -4.903 -5.339 -1.903 1.00 0.00 C ATOM 0 H VAL A 13 -2.620 -2.664 0.102 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.064 -5.606 -0.338 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.531 -3.358 -1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.309 -3.275 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.818 -2.738 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.904 -4.364 -3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.726 -5.023 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.339 -6.128 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.301 -5.717 -0.961 1.00 0.00 H new ATOM 206 N SER A 14 -0.451 -4.320 -0.875 1.00 0.00 N ATOM 207 CA SER A 14 0.876 -4.376 -1.537 1.00 0.00 C ATOM 208 C SER A 14 1.233 -5.842 -1.807 1.00 0.00 C ATOM 209 O SER A 14 0.794 -6.423 -2.780 1.00 0.00 O ATOM 210 CB SER A 14 1.904 -3.735 -0.608 1.00 0.00 C ATOM 211 OG SER A 14 2.119 -2.387 -1.002 1.00 0.00 O ATOM 0 H SER A 14 -0.440 -3.959 0.079 1.00 0.00 H new ATOM 0 HA SER A 14 0.863 -3.838 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.552 -3.773 0.423 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.841 -4.291 -0.646 1.00 0.00 H new ATOM 0 HG SER A 14 1.291 -2.020 -1.377 1.00 0.00 H new ATOM 217 N TYR A 15 1.994 -6.453 -0.940 1.00 0.00 N ATOM 218 CA TYR A 15 2.345 -7.887 -1.124 1.00 0.00 C ATOM 219 C TYR A 15 3.440 -8.062 -2.180 1.00 0.00 C ATOM 220 O TYR A 15 3.176 -8.489 -3.286 1.00 0.00 O ATOM 221 CB TYR A 15 1.092 -8.643 -1.555 1.00 0.00 C ATOM 222 CG TYR A 15 1.026 -9.978 -0.857 1.00 0.00 C ATOM 223 CD1 TYR A 15 1.869 -11.020 -1.254 1.00 0.00 C ATOM 224 CD2 TYR A 15 0.115 -10.174 0.189 1.00 0.00 C ATOM 225 CE1 TYR A 15 1.804 -12.260 -0.607 1.00 0.00 C ATOM 226 CE2 TYR A 15 0.048 -11.414 0.836 1.00 0.00 C ATOM 227 CZ TYR A 15 0.893 -12.457 0.438 1.00 0.00 C ATOM 228 OH TYR A 15 0.826 -13.679 1.076 1.00 0.00 O ATOM 0 H TYR A 15 2.389 -6.016 -0.107 1.00 0.00 H new ATOM 0 HA TYR A 15 2.725 -8.280 -0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.204 -8.056 -1.319 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.099 -8.789 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.571 -10.868 -2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.536 -9.369 0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.456 -13.064 -0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.655 -11.566 1.642 1.00 0.00 H new ATOM 0 HH TYR A 15 0.142 -13.645 1.777 1.00 0.00 H new ATOM 238 N ASP A 16 4.668 -7.757 -1.829 1.00 0.00 N ATOM 239 CA ASP A 16 5.805 -7.915 -2.790 1.00 0.00 C ATOM 240 C ASP A 16 5.336 -7.585 -4.202 1.00 0.00 C ATOM 241 O ASP A 16 5.802 -8.133 -5.180 1.00 0.00 O ATOM 242 CB ASP A 16 6.325 -9.354 -2.728 1.00 0.00 C ATOM 243 CG ASP A 16 7.400 -9.566 -3.795 1.00 0.00 C ATOM 244 OD1 ASP A 16 8.539 -9.210 -3.541 1.00 0.00 O ATOM 245 OD2 ASP A 16 7.067 -10.082 -4.850 1.00 0.00 O ATOM 0 H ASP A 16 4.932 -7.402 -0.910 1.00 0.00 H new ATOM 0 HA ASP A 16 6.610 -7.232 -2.520 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.736 -9.559 -1.740 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.504 -10.054 -2.883 1.00 0.00 H new ATOM 250 N GLU A 17 4.413 -6.684 -4.300 1.00 0.00 N ATOM 251 CA GLU A 17 3.888 -6.287 -5.631 1.00 0.00 C ATOM 252 C GLU A 17 3.872 -4.768 -5.726 1.00 0.00 C ATOM 253 O GLU A 17 4.012 -4.196 -6.790 1.00 0.00 O ATOM 254 CB GLU A 17 2.471 -6.833 -5.807 1.00 0.00 C ATOM 255 CG GLU A 17 1.833 -6.215 -7.050 1.00 0.00 C ATOM 256 CD GLU A 17 0.521 -5.529 -6.665 1.00 0.00 C ATOM 257 OE1 GLU A 17 0.574 -4.575 -5.907 1.00 0.00 O ATOM 258 OE2 GLU A 17 -0.514 -5.971 -7.133 1.00 0.00 O ATOM 0 H GLU A 17 3.992 -6.198 -3.508 1.00 0.00 H new ATOM 0 HA GLU A 17 4.525 -6.695 -6.416 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.498 -7.919 -5.902 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.871 -6.605 -4.926 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.514 -5.493 -7.500 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.646 -6.986 -7.797 1.00 0.00 H new ATOM 265 N TYR A 18 3.713 -4.111 -4.620 1.00 0.00 N ATOM 266 CA TYR A 18 3.697 -2.622 -4.636 1.00 0.00 C ATOM 267 C TYR A 18 5.131 -2.080 -4.658 1.00 0.00 C ATOM 268 O TYR A 18 5.433 -1.085 -4.029 1.00 0.00 O ATOM 269 CB TYR A 18 2.989 -2.107 -3.386 1.00 0.00 C ATOM 270 CG TYR A 18 2.647 -0.650 -3.570 1.00 0.00 C ATOM 271 CD1 TYR A 18 1.783 -0.261 -4.599 1.00 0.00 C ATOM 272 CD2 TYR A 18 3.194 0.311 -2.713 1.00 0.00 C ATOM 273 CE1 TYR A 18 1.464 1.091 -4.772 1.00 0.00 C ATOM 274 CE2 TYR A 18 2.875 1.663 -2.886 1.00 0.00 C ATOM 275 CZ TYR A 18 2.010 2.053 -3.915 1.00 0.00 C ATOM 276 OH TYR A 18 1.699 3.386 -4.084 1.00 0.00 O ATOM 0 H TYR A 18 3.593 -4.537 -3.701 1.00 0.00 H new ATOM 0 HA TYR A 18 3.170 -2.284 -5.528 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.083 -2.685 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.629 -2.234 -2.513 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.362 -1.004 -5.260 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.861 0.010 -1.919 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.797 1.391 -5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.297 2.406 -2.225 1.00 0.00 H new ATOM 0 HH TYR A 18 2.162 3.919 -3.404 1.00 0.00 H new ATOM 286 N ARG A 19 6.019 -2.715 -5.378 1.00 0.00 N ATOM 287 CA ARG A 19 7.419 -2.218 -5.431 1.00 0.00 C ATOM 288 C ARG A 19 7.889 -1.904 -4.013 1.00 0.00 C ATOM 289 O ARG A 19 8.660 -0.995 -3.782 1.00 0.00 O ATOM 290 CB ARG A 19 7.461 -0.962 -6.300 1.00 0.00 C ATOM 291 CG ARG A 19 8.875 -0.375 -6.307 1.00 0.00 C ATOM 292 CD ARG A 19 9.041 0.548 -7.515 1.00 0.00 C ATOM 293 NE ARG A 19 9.399 1.918 -7.046 1.00 0.00 N ATOM 294 CZ ARG A 19 10.650 2.289 -7.006 1.00 0.00 C ATOM 295 NH1 ARG A 19 11.454 1.985 -7.987 1.00 0.00 N ATOM 296 NH2 ARG A 19 11.100 2.967 -5.985 1.00 0.00 N ATOM 0 H ARG A 19 5.833 -3.553 -5.929 1.00 0.00 H new ATOM 0 HA ARG A 19 8.078 -2.972 -5.861 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.154 -1.204 -7.318 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.754 -0.224 -5.921 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.054 0.179 -5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.612 -1.177 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.817 0.164 -8.176 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.117 0.579 -8.093 1.00 0.00 H new ATOM 0 HE ARG A 19 8.666 2.565 -6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.106 1.457 -8.787 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.431 2.276 -7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.474 3.208 -5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.078 3.256 -5.956 1.00 0.00 H new ATOM 310 N TYR A 20 7.432 -2.671 -3.063 1.00 0.00 N ATOM 311 CA TYR A 20 7.842 -2.450 -1.645 1.00 0.00 C ATOM 312 C TYR A 20 7.924 -0.950 -1.354 1.00 0.00 C ATOM 313 O TYR A 20 8.911 -0.461 -0.838 1.00 0.00 O ATOM 314 CB TYR A 20 9.216 -3.086 -1.389 1.00 0.00 C ATOM 315 CG TYR A 20 9.640 -3.927 -2.571 1.00 0.00 C ATOM 316 CD1 TYR A 20 8.817 -4.964 -3.024 1.00 0.00 C ATOM 317 CD2 TYR A 20 10.856 -3.668 -3.212 1.00 0.00 C ATOM 318 CE1 TYR A 20 9.211 -5.743 -4.119 1.00 0.00 C ATOM 319 CE2 TYR A 20 11.251 -4.446 -4.307 1.00 0.00 C ATOM 320 CZ TYR A 20 10.428 -5.483 -4.760 1.00 0.00 C ATOM 321 OH TYR A 20 10.816 -6.250 -5.840 1.00 0.00 O ATOM 0 H TYR A 20 6.787 -3.448 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 20 7.100 -2.910 -0.992 1.00 0.00 H new ATOM 0 HB2 TYR A 20 9.956 -2.306 -1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 20 9.176 -3.704 -0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.878 -5.164 -2.529 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.491 -2.867 -2.862 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.576 -6.544 -4.469 1.00 0.00 H new ATOM 0 HE2 TYR A 20 12.190 -4.246 -4.802 1.00 0.00 H new ATOM 0 HH TYR A 20 11.685 -5.937 -6.168 1.00 0.00 H new ATOM 331 N ARG A 21 6.898 -0.212 -1.675 1.00 0.00 N ATOM 332 CA ARG A 21 6.920 1.249 -1.412 1.00 0.00 C ATOM 333 C ARG A 21 6.276 1.526 -0.061 1.00 0.00 C ATOM 334 O ARG A 21 5.402 2.359 0.074 1.00 0.00 O ATOM 335 CB ARG A 21 6.165 1.990 -2.497 1.00 0.00 C ATOM 336 CG ARG A 21 6.737 3.397 -2.579 1.00 0.00 C ATOM 337 CD ARG A 21 8.032 3.380 -3.393 1.00 0.00 C ATOM 338 NE ARG A 21 8.378 4.770 -3.811 1.00 0.00 N ATOM 339 CZ ARG A 21 9.379 5.393 -3.248 1.00 0.00 C ATOM 340 NH1 ARG A 21 10.452 4.730 -2.909 1.00 0.00 N ATOM 341 NH2 ARG A 21 9.308 6.677 -3.029 1.00 0.00 N ATOM 0 H ARG A 21 6.044 -0.561 -2.109 1.00 0.00 H new ATOM 0 HA ARG A 21 7.954 1.595 -1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.270 1.478 -3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.100 2.023 -2.268 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.014 4.068 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.931 3.780 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.841 2.956 -2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.914 2.744 -4.270 1.00 0.00 H new ATOM 0 HE ARG A 21 7.832 5.234 -4.537 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.508 3.727 -3.084 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.234 5.216 -2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.471 7.195 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.089 7.163 -2.589 1.00 0.00 H new ATOM 355 N SER A 22 6.721 0.835 0.941 1.00 0.00 N ATOM 356 CA SER A 22 6.171 1.041 2.304 1.00 0.00 C ATOM 357 C SER A 22 7.335 1.088 3.280 1.00 0.00 C ATOM 358 O SER A 22 7.199 0.831 4.461 1.00 0.00 O ATOM 359 CB SER A 22 5.224 -0.104 2.664 1.00 0.00 C ATOM 360 OG SER A 22 3.943 0.154 2.104 1.00 0.00 O ATOM 0 H SER A 22 7.452 0.127 0.875 1.00 0.00 H new ATOM 0 HA SER A 22 5.608 1.973 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.616 -1.048 2.286 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.148 -0.202 3.747 1.00 0.00 H new ATOM 0 HG SER A 22 3.499 -0.695 1.898 1.00 0.00 H new ATOM 366 N VAL A 23 8.481 1.429 2.778 1.00 0.00 N ATOM 367 CA VAL A 23 9.689 1.521 3.641 1.00 0.00 C ATOM 368 C VAL A 23 9.817 2.960 4.133 1.00 0.00 C ATOM 369 O VAL A 23 10.836 3.598 3.967 1.00 0.00 O ATOM 370 CB VAL A 23 10.932 1.141 2.833 1.00 0.00 C ATOM 371 CG1 VAL A 23 12.173 1.255 3.720 1.00 0.00 C ATOM 372 CG2 VAL A 23 10.795 -0.299 2.334 1.00 0.00 C ATOM 0 H VAL A 23 8.638 1.651 1.795 1.00 0.00 H new ATOM 0 HA VAL A 23 9.599 0.840 4.487 1.00 0.00 H new ATOM 0 HB VAL A 23 11.030 1.814 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 23 13.058 0.984 3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.272 2.280 4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 23 12.075 0.582 4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 23 11.680 -0.570 1.758 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.696 -0.971 3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.911 -0.382 1.702 1.00 0.00 H new ATOM 382 N ILE A 24 8.776 3.472 4.727 1.00 0.00 N ATOM 383 CA ILE A 24 8.802 4.873 5.228 1.00 0.00 C ATOM 384 C ILE A 24 9.475 5.774 4.191 1.00 0.00 C ATOM 385 O ILE A 24 10.127 6.743 4.521 1.00 0.00 O ATOM 386 CB ILE A 24 9.544 4.914 6.577 1.00 0.00 C ATOM 387 CG1 ILE A 24 8.910 5.986 7.466 1.00 0.00 C ATOM 388 CG2 ILE A 24 11.035 5.230 6.386 1.00 0.00 C ATOM 389 CD1 ILE A 24 7.476 5.578 7.808 1.00 0.00 C ATOM 0 H ILE A 24 7.900 2.974 4.888 1.00 0.00 H new ATOM 0 HA ILE A 24 7.787 5.239 5.384 1.00 0.00 H new ATOM 0 HB ILE A 24 9.461 3.933 7.045 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.493 6.109 8.379 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.914 6.948 6.954 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.530 5.252 7.357 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.493 4.462 5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 24 11.142 6.201 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.022 6.340 8.441 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.897 5.478 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.485 4.625 8.337 1.00 0.00 H new ATOM 401 N LYS A 25 9.307 5.452 2.937 1.00 0.00 N ATOM 402 CA LYS A 25 9.923 6.273 1.851 1.00 0.00 C ATOM 403 C LYS A 25 11.315 6.744 2.276 1.00 0.00 C ATOM 404 O LYS A 25 11.664 7.897 2.115 1.00 0.00 O ATOM 405 CB LYS A 25 9.041 7.492 1.562 1.00 0.00 C ATOM 406 CG LYS A 25 9.113 7.830 0.071 1.00 0.00 C ATOM 407 CD LYS A 25 7.717 8.195 -0.441 1.00 0.00 C ATOM 408 CE LYS A 25 7.763 9.560 -1.132 1.00 0.00 C ATOM 409 NZ LYS A 25 6.926 9.399 -2.354 1.00 0.00 N ATOM 0 H LYS A 25 8.766 4.650 2.614 1.00 0.00 H new ATOM 0 HA LYS A 25 10.009 5.663 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.010 7.285 1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.373 8.344 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.800 8.661 -0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.505 6.979 -0.487 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.364 7.435 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.010 8.220 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.370 10.344 -0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.785 9.839 -1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.627 10.335 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.480 8.921 -3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.087 8.828 -2.127 1.00 0.00 H new ATOM 423 N ALA A 26 12.116 5.866 2.815 1.00 0.00 N ATOM 424 CA ALA A 26 13.482 6.278 3.241 1.00 0.00 C ATOM 425 C ALA A 26 14.386 6.378 2.011 1.00 0.00 C ATOM 426 O ALA A 26 15.022 5.389 1.686 1.00 0.00 O ATOM 427 CB ALA A 26 14.051 5.243 4.215 1.00 0.00 C ATOM 428 OXT ALA A 26 14.423 7.441 1.413 1.00 0.00 O ATOM 0 H ALA A 26 11.885 4.886 2.978 1.00 0.00 H new ATOM 0 HA ALA A 26 13.433 7.247 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 26 15.051 5.547 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 26 13.405 5.173 5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 26 14.103 4.271 3.724 1.00 0.00 H new TER 434 ALA A 26