USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 357 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 31 GLN :FLIP amide:sc= 1.1 F(o=-1.2,f=1.3) USER MOD Set 1.2: A 35 GLN :FLIP amide:sc= 0.246 F(o=-1.2,f=1.3) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= 0.123 (180deg=-1.55!) USER MOD Single : A 3 SER OG : rot -5:sc= 0.238 USER MOD Single : A 4 ASN :FLIP amide:sc= -0.588 F(o=-3.1!,f=-0.59) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 150:sc= -0.212 (180deg=-0.95) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.367 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.75 X(o=-1.7,f=-1.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.942 -9.607 -15.693 1.00 0.00 N ATOM 2 CA MET A 1 3.834 -9.109 -14.607 1.00 0.00 C ATOM 3 C MET A 1 3.007 -8.326 -13.588 1.00 0.00 C ATOM 4 O MET A 1 3.553 -7.596 -12.758 1.00 0.00 O ATOM 5 CB MET A 1 4.937 -8.217 -15.200 1.00 0.00 C ATOM 6 CG MET A 1 4.466 -7.592 -16.518 1.00 0.00 C ATOM 7 SD MET A 1 4.478 -8.849 -17.823 1.00 0.00 S ATOM 8 CE MET A 1 5.384 -7.897 -19.068 1.00 0.00 C ATOM 0 H1 MET A 1 3.518 -9.912 -16.503 1.00 0.00 H new ATOM 0 H2 MET A 1 2.384 -10.411 -15.342 1.00 0.00 H new ATOM 0 H3 MET A 1 2.301 -8.845 -15.992 1.00 0.00 H new ATOM 0 HA MET A 1 4.305 -9.956 -14.108 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.199 -7.432 -14.491 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.838 -8.806 -15.371 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.462 -7.184 -16.401 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.117 -6.762 -16.792 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.504 -8.498 -19.970 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.829 -6.990 -19.307 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.366 -7.629 -18.678 1.00 0.00 H new ATOM 20 N ILE A 2 1.689 -8.496 -13.653 1.00 0.00 N ATOM 21 CA ILE A 2 0.783 -7.818 -12.730 1.00 0.00 C ATOM 22 C ILE A 2 -0.116 -8.837 -12.040 1.00 0.00 C ATOM 23 O ILE A 2 -0.240 -8.836 -10.814 1.00 0.00 O ATOM 24 CB ILE A 2 -0.080 -6.799 -13.483 1.00 0.00 C ATOM 25 CG1 ILE A 2 0.819 -5.886 -14.327 1.00 0.00 C ATOM 26 CG2 ILE A 2 -0.866 -5.951 -12.475 1.00 0.00 C ATOM 27 CD1 ILE A 2 -0.041 -4.875 -15.087 1.00 0.00 C ATOM 0 H ILE A 2 1.225 -9.097 -14.334 1.00 0.00 H new ATOM 0 HA ILE A 2 1.378 -7.295 -11.981 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.775 -7.327 -14.136 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.529 -5.364 -13.685 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.402 -6.482 -15.029 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.480 -5.226 -13.010 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.507 -6.598 -11.877 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.170 -5.425 -11.821 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.601 -4.228 -15.685 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.733 -5.405 -15.741 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.605 -4.270 -14.377 1.00 0.00 H new ATOM 39 N SER A 3 -0.739 -9.704 -12.843 1.00 0.00 N ATOM 40 CA SER A 3 -1.632 -10.740 -12.321 1.00 0.00 C ATOM 41 C SER A 3 -2.624 -10.159 -11.315 1.00 0.00 C ATOM 42 O SER A 3 -3.174 -10.885 -10.484 1.00 0.00 O ATOM 43 CB SER A 3 -0.815 -11.854 -11.661 1.00 0.00 C ATOM 44 OG SER A 3 -0.243 -11.372 -10.452 1.00 0.00 O ATOM 0 H SER A 3 -0.641 -9.708 -13.858 1.00 0.00 H new ATOM 0 HA SER A 3 -2.196 -11.151 -13.158 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.452 -12.714 -11.456 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.030 -12.193 -12.337 1.00 0.00 H new ATOM 0 HG SER A 3 -0.434 -10.415 -10.358 1.00 0.00 H new ATOM 50 N ASN A 4 -2.844 -8.847 -11.395 1.00 0.00 N ATOM 51 CA ASN A 4 -3.766 -8.167 -10.486 1.00 0.00 C ATOM 52 C ASN A 4 -3.400 -8.461 -9.030 1.00 0.00 C ATOM 53 O ASN A 4 -4.215 -8.277 -8.124 1.00 0.00 O ATOM 54 CB ASN A 4 -5.207 -8.618 -10.761 1.00 0.00 C ATOM 55 CG ASN A 4 -5.550 -8.448 -12.242 1.00 0.00 C ATOM 56 OD1 ASN A 4 -4.673 -7.924 -13.058 1.00 0.00 O flip ATOM 57 ND2 ASN A 4 -6.650 -8.801 -12.667 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.398 -8.235 -12.078 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.688 -7.093 -10.656 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.329 -9.662 -10.471 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.899 -8.035 -10.153 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.335 -9.210 -12.031 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.876 -8.685 -13.655 1.00 0.00 H new ATOM 64 N ALA A 5 -2.169 -8.925 -8.818 1.00 0.00 N ATOM 65 CA ALA A 5 -1.695 -9.250 -7.475 1.00 0.00 C ATOM 66 C ALA A 5 -1.343 -7.984 -6.700 1.00 0.00 C ATOM 67 O ALA A 5 -1.536 -7.919 -5.486 1.00 0.00 O ATOM 68 CB ALA A 5 -0.464 -10.154 -7.565 1.00 0.00 C ATOM 0 H ALA A 5 -1.484 -9.084 -9.557 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.494 -9.769 -6.946 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.114 -10.394 -6.561 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.726 -11.074 -8.087 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.326 -9.639 -8.111 1.00 0.00 H new ATOM 74 N LYS A 6 -0.829 -6.980 -7.408 1.00 0.00 N ATOM 75 CA LYS A 6 -0.457 -5.722 -6.768 1.00 0.00 C ATOM 76 C LYS A 6 -1.702 -4.999 -6.271 1.00 0.00 C ATOM 77 O LYS A 6 -1.789 -4.624 -5.101 1.00 0.00 O ATOM 78 CB LYS A 6 0.297 -4.828 -7.763 1.00 0.00 C ATOM 79 CG LYS A 6 0.376 -3.399 -7.213 1.00 0.00 C ATOM 80 CD LYS A 6 1.392 -2.588 -8.020 1.00 0.00 C ATOM 81 CE LYS A 6 1.190 -1.096 -7.742 1.00 0.00 C ATOM 82 NZ LYS A 6 0.129 -0.565 -8.642 1.00 0.00 N ATOM 0 H LYS A 6 -0.662 -7.012 -8.414 1.00 0.00 H new ATOM 0 HA LYS A 6 0.192 -5.940 -5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.300 -5.220 -7.931 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.212 -4.830 -8.727 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.604 -2.925 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.666 -3.419 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.406 -2.885 -7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.272 -2.790 -9.084 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.908 -0.944 -6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.123 -0.555 -7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.010 0.449 -8.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.416 -0.698 -9.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.761 -1.074 -8.468 1.00 0.00 H new ATOM 96 N ILE A 7 -2.663 -4.812 -7.170 1.00 0.00 N ATOM 97 CA ILE A 7 -3.905 -4.136 -6.818 1.00 0.00 C ATOM 98 C ILE A 7 -4.577 -4.841 -5.644 1.00 0.00 C ATOM 99 O ILE A 7 -4.911 -4.211 -4.646 1.00 0.00 O ATOM 100 CB ILE A 7 -4.852 -4.111 -8.027 1.00 0.00 C ATOM 101 CG1 ILE A 7 -4.354 -3.080 -9.049 1.00 0.00 C ATOM 102 CG2 ILE A 7 -6.265 -3.726 -7.570 1.00 0.00 C ATOM 103 CD1 ILE A 7 -3.164 -3.652 -9.825 1.00 0.00 C ATOM 0 H ILE A 7 -2.606 -5.117 -8.142 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.674 -3.111 -6.526 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.874 -5.100 -8.484 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.158 -2.820 -9.738 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.061 -2.162 -8.540 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.934 -3.709 -8.431 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.625 -4.456 -6.845 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.242 -2.738 -7.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.814 -2.916 -10.549 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.358 -3.890 -9.131 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.472 -4.558 -10.348 1.00 0.00 H new ATOM 115 N ALA A 8 -4.770 -6.152 -5.777 1.00 0.00 N ATOM 116 CA ALA A 8 -5.412 -6.940 -4.727 1.00 0.00 C ATOM 117 C ALA A 8 -4.704 -6.760 -3.385 1.00 0.00 C ATOM 118 O ALA A 8 -5.353 -6.582 -2.354 1.00 0.00 O ATOM 119 CB ALA A 8 -5.400 -8.420 -5.111 1.00 0.00 C ATOM 0 H ALA A 8 -4.492 -6.689 -6.598 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.439 -6.589 -4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.880 -9.004 -4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.941 -8.557 -6.047 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.370 -8.755 -5.235 1.00 0.00 H new ATOM 125 N ARG A 9 -3.375 -6.814 -3.404 1.00 0.00 N ATOM 126 CA ARG A 9 -2.594 -6.660 -2.178 1.00 0.00 C ATOM 127 C ARG A 9 -2.852 -5.296 -1.539 1.00 0.00 C ATOM 128 O ARG A 9 -3.547 -5.197 -0.526 1.00 0.00 O ATOM 129 CB ARG A 9 -1.099 -6.815 -2.481 1.00 0.00 C ATOM 130 CG ARG A 9 -0.296 -6.681 -1.181 1.00 0.00 C ATOM 131 CD ARG A 9 1.192 -6.882 -1.471 1.00 0.00 C ATOM 132 NE ARG A 9 1.898 -7.250 -0.246 1.00 0.00 N ATOM 133 CZ ARG A 9 3.218 -7.119 -0.136 1.00 0.00 C ATOM 134 NH1 ARG A 9 3.916 -6.640 -1.131 1.00 0.00 N ATOM 135 NH2 ARG A 9 3.816 -7.462 0.971 1.00 0.00 N ATOM 0 H ARG A 9 -2.819 -6.962 -4.246 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.902 -7.437 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.909 -7.785 -2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.782 -6.056 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.461 -5.698 -0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.637 -7.418 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.322 -7.661 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.617 -5.967 -1.884 1.00 0.00 H new ATOM 0 HE ARG A 9 1.367 -7.616 0.544 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.450 -6.365 -1.995 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.927 -6.541 -1.043 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.272 -7.830 1.751 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.827 -7.362 1.056 1.00 0.00 H new ATOM 149 N ILE A 10 -2.276 -4.254 -2.134 1.00 0.00 N ATOM 150 CA ILE A 10 -2.430 -2.895 -1.618 1.00 0.00 C ATOM 151 C ILE A 10 -3.900 -2.567 -1.351 1.00 0.00 C ATOM 152 O ILE A 10 -4.221 -1.909 -0.363 1.00 0.00 O ATOM 153 CB ILE A 10 -1.844 -1.884 -2.612 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.361 -2.205 -2.854 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.971 -0.467 -2.040 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.136 -1.464 -4.098 1.00 0.00 C ATOM 0 H ILE A 10 -1.699 -4.324 -2.972 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.889 -2.831 -0.674 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.390 -1.945 -3.554 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.230 -1.913 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.229 -3.279 -2.983 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.554 0.250 -2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.022 -0.237 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.427 -0.405 -1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.188 -1.696 -4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.446 -1.778 -4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.020 -0.390 -3.952 1.00 0.00 H new ATOM 168 N ASN A 11 -4.788 -3.027 -2.233 1.00 0.00 N ATOM 169 CA ASN A 11 -6.218 -2.766 -2.069 1.00 0.00 C ATOM 170 C ASN A 11 -6.723 -3.345 -0.752 1.00 0.00 C ATOM 171 O ASN A 11 -7.327 -2.636 0.054 1.00 0.00 O ATOM 172 CB ASN A 11 -7.009 -3.380 -3.230 1.00 0.00 C ATOM 173 CG ASN A 11 -8.508 -3.234 -2.982 1.00 0.00 C ATOM 174 OD1 ASN A 11 -9.025 -2.117 -2.939 1.00 0.00 O ATOM 175 ND2 ASN A 11 -9.240 -4.302 -2.811 1.00 0.00 N ATOM 0 H ASN A 11 -4.547 -3.575 -3.058 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.365 -1.686 -2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -2.888 -4.164 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.752 -4.434 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.242 -4.212 -2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.810 -5.226 -2.847 1.00 0.00 H new ATOM 182 N GLU A 12 -6.478 -4.636 -0.542 1.00 0.00 N ATOM 183 CA GLU A 12 -6.918 -5.303 0.680 1.00 0.00 C ATOM 184 C GLU A 12 -6.328 -4.621 1.910 1.00 0.00 C ATOM 185 O GLU A 12 -7.054 -4.259 2.831 1.00 0.00 O ATOM 186 CB GLU A 12 -6.500 -6.777 0.658 1.00 0.00 C ATOM 187 CG GLU A 12 -7.328 -7.559 1.688 1.00 0.00 C ATOM 188 CD GLU A 12 -6.840 -9.006 1.791 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.992 -9.393 1.001 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.328 -9.710 2.662 1.00 0.00 O ATOM 0 H GLU A 12 -5.980 -5.238 -1.198 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.005 -5.237 0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.651 -7.194 -0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.438 -6.868 0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.255 -7.076 2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.380 -7.545 1.402 1.00 0.00 H new ATOM 197 N LEU A 13 -5.007 -4.450 1.917 1.00 0.00 N ATOM 198 CA LEU A 13 -4.334 -3.810 3.045 1.00 0.00 C ATOM 199 C LEU A 13 -4.853 -2.389 3.249 1.00 0.00 C ATOM 200 O LEU A 13 -5.289 -2.029 4.342 1.00 0.00 O ATOM 201 CB LEU A 13 -2.820 -3.775 2.802 1.00 0.00 C ATOM 202 CG LEU A 13 -2.073 -3.794 4.143 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.567 -3.875 3.886 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.384 -2.516 4.930 1.00 0.00 C ATOM 0 H LEU A 13 -4.387 -4.743 1.162 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.544 -4.391 3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.520 -4.631 2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.554 -2.879 2.241 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.395 -4.661 4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.036 -3.889 4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.341 -4.786 3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.250 -3.009 3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.851 -2.535 5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.066 -1.647 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.456 -2.455 5.116 1.00 0.00 H new ATOM 216 N ALA A 14 -4.800 -1.583 2.191 1.00 0.00 N ATOM 217 CA ALA A 14 -5.262 -0.200 2.265 1.00 0.00 C ATOM 218 C ALA A 14 -6.691 -0.133 2.802 1.00 0.00 C ATOM 219 O ALA A 14 -6.953 0.525 3.808 1.00 0.00 O ATOM 220 CB ALA A 14 -5.205 0.450 0.881 1.00 0.00 C ATOM 0 H ALA A 14 -4.444 -1.862 1.277 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.605 0.340 2.947 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.552 1.481 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.179 0.436 0.514 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.844 -0.103 0.193 1.00 0.00 H new ATOM 226 N ALA A 15 -7.605 -0.823 2.124 1.00 0.00 N ATOM 227 CA ALA A 15 -9.008 -0.840 2.534 1.00 0.00 C ATOM 228 C ALA A 15 -9.161 -1.447 3.927 1.00 0.00 C ATOM 229 O ALA A 15 -9.978 -0.989 4.727 1.00 0.00 O ATOM 230 CB ALA A 15 -9.831 -1.649 1.529 1.00 0.00 C ATOM 0 H ALA A 15 -7.401 -1.376 1.291 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.370 0.188 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.876 -1.659 1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.749 -1.194 0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.455 -2.671 1.490 1.00 0.00 H new ATOM 236 N LYS A 16 -8.365 -2.474 4.212 1.00 0.00 N ATOM 237 CA LYS A 16 -8.410 -3.132 5.514 1.00 0.00 C ATOM 238 C LYS A 16 -8.049 -2.135 6.604 1.00 0.00 C ATOM 239 O LYS A 16 -8.865 -1.826 7.472 1.00 0.00 O ATOM 240 CB LYS A 16 -7.436 -4.316 5.545 1.00 0.00 C ATOM 241 CG LYS A 16 -7.309 -4.846 6.978 1.00 0.00 C ATOM 242 CD LYS A 16 -6.712 -6.259 6.960 1.00 0.00 C ATOM 243 CE LYS A 16 -5.339 -6.239 6.279 1.00 0.00 C ATOM 244 NZ LYS A 16 -4.521 -5.122 6.830 1.00 0.00 N ATOM 0 H LYS A 16 -7.684 -2.867 3.562 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.419 -3.506 5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.790 -5.108 4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.459 -4.005 5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.676 -4.182 7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.288 -4.861 7.458 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.617 -6.635 7.978 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.380 -6.938 6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.829 -7.189 6.439 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.458 -6.118 5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.514 -5.377 6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.682 -4.263 6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.795 -4.945 7.817 1.00 0.00 H new ATOM 258 N ALA A 17 -6.820 -1.627 6.539 1.00 0.00 N ATOM 259 CA ALA A 17 -6.353 -0.651 7.513 1.00 0.00 C ATOM 260 C ALA A 17 -7.267 0.569 7.516 1.00 0.00 C ATOM 261 O ALA A 17 -7.281 1.338 8.473 1.00 0.00 O ATOM 262 CB ALA A 17 -4.921 -0.221 7.183 1.00 0.00 C ATOM 0 H ALA A 17 -6.135 -1.875 5.825 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.370 -1.111 8.501 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.582 0.509 7.918 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.265 -1.091 7.207 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.895 0.226 6.189 1.00 0.00 H new ATOM 268 N LYS A 18 -8.040 0.742 6.445 1.00 0.00 N ATOM 269 CA LYS A 18 -8.952 1.879 6.365 1.00 0.00 C ATOM 270 C LYS A 18 -10.173 1.643 7.251 1.00 0.00 C ATOM 271 O LYS A 18 -10.398 2.372 8.218 1.00 0.00 O ATOM 272 CB LYS A 18 -9.397 2.115 4.918 1.00 0.00 C ATOM 273 CG LYS A 18 -10.085 3.479 4.814 1.00 0.00 C ATOM 274 CD LYS A 18 -10.447 3.765 3.354 1.00 0.00 C ATOM 275 CE LYS A 18 -11.272 5.053 3.277 1.00 0.00 C ATOM 276 NZ LYS A 18 -11.187 5.619 1.901 1.00 0.00 N ATOM 0 H LYS A 18 -8.054 0.122 5.635 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.423 2.765 6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.536 2.078 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.080 1.326 4.602 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.984 3.492 5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.426 4.259 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.541 3.864 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.014 2.932 2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.311 4.847 3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.903 5.778 4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.748 6.493 1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.194 5.830 1.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.560 4.929 1.218 1.00 0.00 H new ATOM 290 N ALA A 19 -10.953 0.616 6.922 1.00 0.00 N ATOM 291 CA ALA A 19 -12.144 0.289 7.704 1.00 0.00 C ATOM 292 C ALA A 19 -11.751 -0.352 9.033 1.00 0.00 C ATOM 293 O ALA A 19 -12.599 -0.582 9.898 1.00 0.00 O ATOM 294 CB ALA A 19 -13.041 -0.670 6.915 1.00 0.00 C ATOM 0 H ALA A 19 -10.785 0.000 6.126 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.690 1.211 7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.926 -0.909 7.505 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.344 -0.199 5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.492 -1.586 6.698 1.00 0.00 H new ATOM 300 N GLY A 20 -10.458 -0.626 9.189 1.00 0.00 N ATOM 301 CA GLY A 20 -9.946 -1.231 10.414 1.00 0.00 C ATOM 302 C GLY A 20 -9.313 -0.172 11.308 1.00 0.00 C ATOM 303 O GLY A 20 -9.858 0.174 12.357 1.00 0.00 O ATOM 0 H GLY A 20 -9.747 -0.438 8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.756 -1.728 10.947 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.209 -1.996 10.168 1.00 0.00 H new ATOM 307 N VAL A 21 -8.161 0.339 10.879 1.00 0.00 N ATOM 308 CA VAL A 21 -7.447 1.364 11.634 1.00 0.00 C ATOM 309 C VAL A 21 -6.241 1.863 10.835 1.00 0.00 C ATOM 310 O VAL A 21 -5.197 1.211 10.791 1.00 0.00 O ATOM 311 CB VAL A 21 -6.995 0.804 12.993 1.00 0.00 C ATOM 312 CG1 VAL A 21 -6.366 -0.582 12.809 1.00 0.00 C ATOM 313 CG2 VAL A 21 -5.970 1.750 13.625 1.00 0.00 C ATOM 0 H VAL A 21 -7.702 0.059 10.012 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.119 2.204 11.811 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.863 0.718 13.646 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.049 -0.969 13.777 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.099 -1.259 12.369 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.502 -0.505 12.149 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.652 1.351 14.588 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.106 1.843 12.967 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.422 2.731 13.771 1.00 0.00 H new ATOM 323 N ILE A 22 -6.403 3.020 10.191 1.00 0.00 N ATOM 324 CA ILE A 22 -5.331 3.595 9.381 1.00 0.00 C ATOM 325 C ILE A 22 -4.483 4.555 10.207 1.00 0.00 C ATOM 326 O ILE A 22 -5.009 5.371 10.968 1.00 0.00 O ATOM 327 CB ILE A 22 -5.924 4.332 8.170 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.801 4.697 7.187 1.00 0.00 C ATOM 329 CG2 ILE A 22 -6.636 5.609 8.628 1.00 0.00 C ATOM 330 CD1 ILE A 22 -4.609 3.558 6.184 1.00 0.00 C ATOM 0 H ILE A 22 -7.260 3.573 10.215 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.693 2.783 9.032 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.644 3.679 7.676 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.049 5.620 6.662 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.873 4.878 7.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.053 6.124 7.762 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.439 5.350 9.318 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.923 6.263 9.130 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.812 3.817 5.487 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.342 2.645 6.717 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.536 3.399 5.633 1.00 0.00 H new ATOM 342 N THR A 23 -3.168 4.451 10.045 1.00 0.00 N ATOM 343 CA THR A 23 -2.241 5.313 10.768 1.00 0.00 C ATOM 344 C THR A 23 -1.110 5.753 9.844 1.00 0.00 C ATOM 345 O THR A 23 -0.869 5.134 8.805 1.00 0.00 O ATOM 346 CB THR A 23 -1.661 4.572 11.981 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.671 3.649 11.544 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.775 3.819 12.715 1.00 0.00 C ATOM 0 H THR A 23 -2.721 3.780 9.421 1.00 0.00 H new ATOM 0 HA THR A 23 -2.782 6.192 11.117 1.00 0.00 H new ATOM 0 HB THR A 23 -1.211 5.295 12.661 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.299 3.177 12.318 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.356 3.296 13.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.530 4.528 13.055 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.233 3.097 12.039 1.00 0.00 H new ATOM 356 N GLU A 24 -0.418 6.821 10.228 1.00 0.00 N ATOM 357 CA GLU A 24 0.691 7.335 9.429 1.00 0.00 C ATOM 358 C GLU A 24 1.665 6.210 9.082 1.00 0.00 C ATOM 359 O GLU A 24 2.242 6.189 7.993 1.00 0.00 O ATOM 360 CB GLU A 24 1.424 8.432 10.202 1.00 0.00 C ATOM 361 CG GLU A 24 0.556 9.692 10.243 1.00 0.00 C ATOM 362 CD GLU A 24 1.091 10.666 11.288 1.00 0.00 C ATOM 363 OE1 GLU A 24 2.145 11.236 11.053 1.00 0.00 O ATOM 364 OE2 GLU A 24 0.441 10.827 12.307 1.00 0.00 O ATOM 0 H GLU A 24 -0.603 7.346 11.083 1.00 0.00 H new ATOM 0 HA GLU A 24 0.291 7.750 8.504 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.642 8.094 11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.380 8.651 9.726 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.547 10.168 9.263 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.474 9.425 10.478 1.00 0.00 H new ATOM 371 N GLU A 25 1.834 5.278 10.018 1.00 0.00 N ATOM 372 CA GLU A 25 2.731 4.144 9.816 1.00 0.00 C ATOM 373 C GLU A 25 2.297 3.320 8.606 1.00 0.00 C ATOM 374 O GLU A 25 3.118 2.965 7.758 1.00 0.00 O ATOM 375 CB GLU A 25 2.731 3.253 11.065 1.00 0.00 C ATOM 376 CG GLU A 25 4.013 2.412 11.107 1.00 0.00 C ATOM 377 CD GLU A 25 4.012 1.382 9.977 1.00 0.00 C ATOM 378 OE1 GLU A 25 3.069 0.610 9.902 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.954 1.382 9.202 1.00 0.00 O ATOM 0 H GLU A 25 1.362 5.286 10.922 1.00 0.00 H new ATOM 0 HA GLU A 25 3.735 4.528 9.637 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.660 3.869 11.962 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.858 2.601 11.057 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.884 3.061 11.016 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.092 1.906 12.069 1.00 0.00 H new ATOM 386 N GLU A 26 1.004 3.015 8.540 1.00 0.00 N ATOM 387 CA GLU A 26 0.466 2.225 7.437 1.00 0.00 C ATOM 388 C GLU A 26 0.672 2.950 6.113 1.00 0.00 C ATOM 389 O GLU A 26 1.239 2.391 5.174 1.00 0.00 O ATOM 390 CB GLU A 26 -1.031 1.969 7.650 1.00 0.00 C ATOM 391 CG GLU A 26 -1.263 1.370 9.040 1.00 0.00 C ATOM 392 CD GLU A 26 -0.549 0.027 9.162 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.898 -0.877 8.420 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.338 -0.076 9.992 1.00 0.00 O ATOM 0 H GLU A 26 0.313 3.301 9.233 1.00 0.00 H new ATOM 0 HA GLU A 26 0.995 1.272 7.408 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.587 2.901 7.549 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.406 1.290 6.884 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.897 2.055 9.805 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.331 1.239 9.214 1.00 0.00 H new ATOM 401 N LYS A 27 0.210 4.195 6.052 1.00 0.00 N ATOM 402 CA LYS A 27 0.343 4.999 4.844 1.00 0.00 C ATOM 403 C LYS A 27 1.792 5.035 4.368 1.00 0.00 C ATOM 404 O LYS A 27 2.060 5.003 3.166 1.00 0.00 O ATOM 405 CB LYS A 27 -0.144 6.420 5.124 1.00 0.00 C ATOM 406 CG LYS A 27 -1.675 6.445 5.109 1.00 0.00 C ATOM 407 CD LYS A 27 -2.166 7.889 5.243 1.00 0.00 C ATOM 408 CE LYS A 27 -2.462 8.197 6.714 1.00 0.00 C ATOM 409 NZ LYS A 27 -2.373 9.666 6.938 1.00 0.00 N ATOM 0 H LYS A 27 -0.259 4.668 6.824 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.263 4.548 4.058 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.227 6.759 6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.249 7.106 4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.047 6.008 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.067 5.840 5.926 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.412 8.577 4.862 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.064 8.036 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.456 7.837 6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.752 7.676 7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.574 9.878 7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.416 9.996 6.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.067 10.152 6.335 1.00 0.00 H new ATOM 423 N ALA A 28 2.722 5.092 5.318 1.00 0.00 N ATOM 424 CA ALA A 28 4.145 5.123 4.986 1.00 0.00 C ATOM 425 C ALA A 28 4.535 3.868 4.212 1.00 0.00 C ATOM 426 O ALA A 28 5.171 3.946 3.159 1.00 0.00 O ATOM 427 CB ALA A 28 4.978 5.217 6.267 1.00 0.00 C ATOM 0 H ALA A 28 2.519 5.118 6.317 1.00 0.00 H new ATOM 0 HA ALA A 28 4.339 5.997 4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.037 5.240 6.011 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.715 6.127 6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.775 4.351 6.897 1.00 0.00 H new ATOM 433 N GLU A 29 4.144 2.713 4.744 1.00 0.00 N ATOM 434 CA GLU A 29 4.448 1.435 4.106 1.00 0.00 C ATOM 435 C GLU A 29 3.891 1.397 2.682 1.00 0.00 C ATOM 436 O GLU A 29 4.632 1.180 1.724 1.00 0.00 O ATOM 437 CB GLU A 29 3.846 0.290 4.927 1.00 0.00 C ATOM 438 CG GLU A 29 4.375 -1.054 4.416 1.00 0.00 C ATOM 439 CD GLU A 29 3.609 -2.202 5.069 1.00 0.00 C ATOM 440 OE1 GLU A 29 3.644 -2.297 6.284 1.00 0.00 O ATOM 441 OE2 GLU A 29 3.001 -2.972 4.343 1.00 0.00 O ATOM 0 H GLU A 29 3.617 2.636 5.614 1.00 0.00 H new ATOM 0 HA GLU A 29 5.531 1.320 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.100 0.414 5.980 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.759 0.313 4.856 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.270 -1.107 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.438 -1.143 4.638 1.00 0.00 H new ATOM 448 N GLN A 30 2.581 1.602 2.557 1.00 0.00 N ATOM 449 CA GLN A 30 1.925 1.583 1.248 1.00 0.00 C ATOM 450 C GLN A 30 2.655 2.488 0.257 1.00 0.00 C ATOM 451 O GLN A 30 2.893 2.102 -0.889 1.00 0.00 O ATOM 452 CB GLN A 30 0.465 2.037 1.375 1.00 0.00 C ATOM 453 CG GLN A 30 -0.167 1.422 2.628 1.00 0.00 C ATOM 454 CD GLN A 30 -1.630 1.080 2.366 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.517 1.872 2.685 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.935 -0.057 1.805 1.00 0.00 N ATOM 0 H GLN A 30 1.954 1.782 3.341 1.00 0.00 H new ATOM 0 HA GLN A 30 1.954 0.559 0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.417 3.125 1.430 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.096 1.737 0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.378 0.523 2.915 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.093 2.120 3.462 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.197 -0.710 1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.912 -0.293 1.629 1.00 0.00 H new ATOM 465 N GLN A 31 3.005 3.691 0.706 1.00 0.00 N ATOM 466 CA GLN A 31 3.708 4.649 -0.145 1.00 0.00 C ATOM 467 C GLN A 31 5.014 4.053 -0.663 1.00 0.00 C ATOM 468 O GLN A 31 5.397 4.284 -1.811 1.00 0.00 O ATOM 469 CB GLN A 31 4.001 5.926 0.644 1.00 0.00 C ATOM 470 CG GLN A 31 4.596 6.988 -0.288 1.00 0.00 C ATOM 471 CD GLN A 31 4.967 8.239 0.506 1.00 0.00 C ATOM 472 OE1 GLN A 31 4.435 8.442 1.681 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 5.764 9.055 0.043 1.00 0.00 N flip ATOM 0 H GLN A 31 2.814 4.025 1.651 1.00 0.00 H new ATOM 0 HA GLN A 31 3.072 4.886 -0.998 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.085 6.301 1.099 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.696 5.711 1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.479 6.590 -0.787 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.877 7.243 -1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.180 8.897 -0.875 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.008 9.889 0.577 1.00 0.00 H new ATOM 482 N LYS A 32 5.689 3.284 0.188 1.00 0.00 N ATOM 483 CA LYS A 32 6.948 2.656 -0.197 1.00 0.00 C ATOM 484 C LYS A 32 6.735 1.733 -1.393 1.00 0.00 C ATOM 485 O LYS A 32 7.450 1.821 -2.390 1.00 0.00 O ATOM 486 CB LYS A 32 7.517 1.857 0.981 1.00 0.00 C ATOM 487 CG LYS A 32 8.956 1.430 0.672 1.00 0.00 C ATOM 488 CD LYS A 32 9.581 0.803 1.922 1.00 0.00 C ATOM 489 CE LYS A 32 10.897 0.110 1.551 1.00 0.00 C ATOM 490 NZ LYS A 32 11.443 -0.591 2.747 1.00 0.00 N ATOM 0 H LYS A 32 5.387 3.082 1.141 1.00 0.00 H new ATOM 0 HA LYS A 32 7.656 3.436 -0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.494 2.462 1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.900 0.979 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.966 0.715 -0.151 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.542 2.292 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.763 1.571 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.892 0.083 2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.730 -0.603 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.616 0.843 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.336 -1.061 2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.617 0.100 3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.758 -1.301 3.076 1.00 0.00 H new ATOM 504 N LEU A 33 5.746 0.849 -1.283 1.00 0.00 N ATOM 505 CA LEU A 33 5.442 -0.092 -2.358 1.00 0.00 C ATOM 506 C LEU A 33 5.165 0.641 -3.668 1.00 0.00 C ATOM 507 O LEU A 33 5.878 0.455 -4.651 1.00 0.00 O ATOM 508 CB LEU A 33 4.221 -0.940 -1.989 1.00 0.00 C ATOM 509 CG LEU A 33 4.560 -1.856 -0.810 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.295 -2.596 -0.370 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.628 -2.875 -1.233 1.00 0.00 C ATOM 0 H LEU A 33 5.144 0.765 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 33 6.311 -0.736 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.383 -0.293 -1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.909 -1.537 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 33 4.944 -1.258 0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.530 -3.250 0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.538 -1.873 -0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.915 -3.192 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.865 -3.524 -0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.250 -3.477 -2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.528 -2.348 -1.550 1.00 0.00 H new ATOM 523 N ARG A 34 4.120 1.465 -3.673 1.00 0.00 N ATOM 524 CA ARG A 34 3.743 2.220 -4.868 1.00 0.00 C ATOM 525 C ARG A 34 4.961 2.880 -5.510 1.00 0.00 C ATOM 526 O ARG A 34 5.206 2.718 -6.706 1.00 0.00 O ATOM 527 CB ARG A 34 2.712 3.288 -4.498 1.00 0.00 C ATOM 528 CG ARG A 34 1.373 2.616 -4.183 1.00 0.00 C ATOM 529 CD ARG A 34 0.331 3.682 -3.839 1.00 0.00 C ATOM 530 NE ARG A 34 -1.009 3.200 -4.165 1.00 0.00 N ATOM 531 CZ ARG A 34 -1.907 2.918 -3.220 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.610 3.055 -1.955 1.00 0.00 N ATOM 533 NH2 ARG A 34 -3.093 2.496 -3.562 1.00 0.00 N ATOM 0 H ARG A 34 3.519 1.628 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 34 3.312 1.526 -5.589 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.057 3.858 -3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.593 3.994 -5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.039 2.030 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.489 1.924 -3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.389 3.929 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.541 4.598 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.265 3.075 -5.144 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.683 3.381 -1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.305 2.836 -1.241 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.330 2.383 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.784 2.279 -2.844 1.00 0.00 H new ATOM 547 N GLN A 35 5.721 3.619 -4.706 1.00 0.00 N ATOM 548 CA GLN A 35 6.916 4.298 -5.203 1.00 0.00 C ATOM 549 C GLN A 35 7.936 3.285 -5.721 1.00 0.00 C ATOM 550 O GLN A 35 8.507 3.458 -6.799 1.00 0.00 O ATOM 551 CB GLN A 35 7.552 5.127 -4.083 1.00 0.00 C ATOM 552 CG GLN A 35 6.961 6.541 -4.083 1.00 0.00 C ATOM 553 CD GLN A 35 7.460 7.319 -2.869 1.00 0.00 C ATOM 554 OE1 GLN A 35 6.716 8.263 -2.363 1.00 0.00 O flip ATOM 555 NE2 GLN A 35 8.557 7.061 -2.370 1.00 0.00 N flip ATOM 0 H GLN A 35 5.533 3.763 -3.714 1.00 0.00 H new ATOM 0 HA GLN A 35 6.620 4.954 -6.022 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.375 4.649 -3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.632 5.175 -4.222 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.243 7.061 -4.999 1.00 0.00 H new ATOM 0 HG3 GLN A 35 5.872 6.488 -4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 35 9.137 6.322 -2.768 1.00 0.00 H new ATOM 0 HE22 GLN A 35 8.885 7.586 -1.559 1.00 0.00 H new ATOM 564 N GLU A 36 8.162 2.234 -4.936 1.00 0.00 N ATOM 565 CA GLU A 36 9.120 1.195 -5.304 1.00 0.00 C ATOM 566 C GLU A 36 8.673 0.454 -6.564 1.00 0.00 C ATOM 567 O GLU A 36 9.491 0.131 -7.423 1.00 0.00 O ATOM 568 CB GLU A 36 9.275 0.203 -4.146 1.00 0.00 C ATOM 569 CG GLU A 36 10.494 -0.696 -4.390 1.00 0.00 C ATOM 570 CD GLU A 36 10.828 -1.504 -3.133 1.00 0.00 C ATOM 571 OE1 GLU A 36 10.532 -1.034 -2.045 1.00 0.00 O ATOM 572 OE2 GLU A 36 11.380 -2.581 -3.280 1.00 0.00 O ATOM 0 H GLU A 36 7.695 2.080 -4.042 1.00 0.00 H new ATOM 0 HA GLU A 36 10.079 1.671 -5.511 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.392 0.743 -3.206 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.376 -0.406 -4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.293 -1.372 -5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.351 -0.086 -4.675 1.00 0.00 H new ATOM 579 N TYR A 37 7.373 0.185 -6.664 1.00 0.00 N ATOM 580 CA TYR A 37 6.824 -0.520 -7.821 1.00 0.00 C ATOM 581 C TYR A 37 7.183 0.205 -9.118 1.00 0.00 C ATOM 582 O TYR A 37 7.846 -0.357 -9.990 1.00 0.00 O ATOM 583 CB TYR A 37 5.301 -0.633 -7.687 1.00 0.00 C ATOM 584 CG TYR A 37 4.783 -1.703 -8.626 1.00 0.00 C ATOM 585 CD1 TYR A 37 5.114 -3.046 -8.411 1.00 0.00 C ATOM 586 CD2 TYR A 37 3.969 -1.350 -9.711 1.00 0.00 C ATOM 587 CE1 TYR A 37 4.633 -4.035 -9.277 1.00 0.00 C ATOM 588 CE2 TYR A 37 3.490 -2.339 -10.579 1.00 0.00 C ATOM 589 CZ TYR A 37 3.822 -3.682 -10.362 1.00 0.00 C ATOM 590 OH TYR A 37 3.350 -4.659 -11.216 1.00 0.00 O ATOM 0 H TYR A 37 6.682 0.444 -5.960 1.00 0.00 H new ATOM 0 HA TYR A 37 7.258 -1.519 -7.855 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.034 -0.878 -6.659 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.834 0.324 -7.918 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.741 -3.320 -7.576 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.711 -0.315 -9.878 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.888 -5.071 -9.108 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.864 -2.066 -11.416 1.00 0.00 H new ATOM 0 HH TYR A 37 2.801 -4.245 -11.915 1.00 0.00 H new ATOM 600 N LEU A 38 6.740 1.455 -9.232 1.00 0.00 N ATOM 601 CA LEU A 38 7.015 2.256 -10.422 1.00 0.00 C ATOM 602 C LEU A 38 8.521 2.386 -10.646 1.00 0.00 C ATOM 603 O LEU A 38 8.997 2.299 -11.779 1.00 0.00 O ATOM 604 CB LEU A 38 6.394 3.649 -10.264 1.00 0.00 C ATOM 605 CG LEU A 38 4.983 3.671 -10.868 1.00 0.00 C ATOM 606 CD1 LEU A 38 5.072 3.542 -12.391 1.00 0.00 C ATOM 607 CD2 LEU A 38 4.152 2.511 -10.303 1.00 0.00 C ATOM 0 H LEU A 38 6.191 1.934 -8.518 1.00 0.00 H new ATOM 0 HA LEU A 38 6.576 1.757 -11.286 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.350 3.918 -9.209 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.020 4.393 -10.757 1.00 0.00 H new ATOM 0 HG LEU A 38 4.502 4.614 -10.611 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.069 3.558 -12.817 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.650 4.374 -12.793 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.561 2.602 -12.649 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.152 2.534 -10.737 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.633 1.565 -10.550 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.080 2.609 -9.220 1.00 0.00 H new ATOM 619 N LYS A 39 9.260 2.594 -9.559 1.00 0.00 N ATOM 620 CA LYS A 39 10.712 2.734 -9.640 1.00 0.00 C ATOM 621 C LYS A 39 11.352 1.437 -10.114 1.00 0.00 C ATOM 622 O LYS A 39 12.159 1.435 -11.045 1.00 0.00 O ATOM 623 CB LYS A 39 11.279 3.091 -8.267 1.00 0.00 C ATOM 624 CG LYS A 39 11.264 4.610 -8.074 1.00 0.00 C ATOM 625 CD LYS A 39 12.071 4.980 -6.825 1.00 0.00 C ATOM 626 CE LYS A 39 11.535 4.211 -5.614 1.00 0.00 C ATOM 627 NZ LYS A 39 12.043 4.836 -4.361 1.00 0.00 N ATOM 0 H LYS A 39 8.880 2.669 -8.616 1.00 0.00 H new ATOM 0 HA LYS A 39 10.936 3.527 -10.353 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.691 2.611 -7.485 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.298 2.714 -8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.686 5.102 -8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.238 4.963 -7.974 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.124 4.746 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.006 6.053 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.445 4.217 -5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.848 3.168 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.678 4.313 -3.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.083 4.808 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.723 5.824 -4.312 1.00 0.00 H new ATOM 641 N GLY A 40 10.987 0.339 -9.457 1.00 0.00 N ATOM 642 CA GLY A 40 11.525 -0.972 -9.798 1.00 0.00 C ATOM 643 C GLY A 40 11.534 -1.179 -11.305 1.00 0.00 C ATOM 644 O GLY A 40 12.598 -1.187 -11.925 1.00 0.00 O ATOM 0 H GLY A 40 10.320 0.333 -8.685 1.00 0.00 H new ATOM 0 HA2 GLY A 40 12.538 -1.067 -9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.927 -1.750 -9.323 1.00 0.00 H new ATOM 648 N PHE A 41 10.337 -1.334 -11.877 1.00 0.00 N ATOM 649 CA PHE A 41 10.175 -1.538 -13.321 1.00 0.00 C ATOM 650 C PHE A 41 11.472 -2.045 -13.957 1.00 0.00 C ATOM 651 O PHE A 41 12.052 -1.391 -14.827 1.00 0.00 O ATOM 652 CB PHE A 41 9.744 -0.219 -13.978 1.00 0.00 C ATOM 653 CG PHE A 41 9.299 -0.477 -15.399 1.00 0.00 C ATOM 654 CD1 PHE A 41 8.094 -1.147 -15.651 1.00 0.00 C ATOM 655 CD2 PHE A 41 10.095 -0.044 -16.468 1.00 0.00 C ATOM 656 CE1 PHE A 41 7.686 -1.382 -16.969 1.00 0.00 C ATOM 657 CE2 PHE A 41 9.686 -0.280 -17.784 1.00 0.00 C ATOM 658 CZ PHE A 41 8.482 -0.948 -18.036 1.00 0.00 C ATOM 0 H PHE A 41 9.459 -1.322 -11.358 1.00 0.00 H new ATOM 0 HA PHE A 41 9.407 -2.295 -13.481 1.00 0.00 H new ATOM 0 HB2 PHE A 41 8.931 0.233 -13.409 1.00 0.00 H new ATOM 0 HB3 PHE A 41 10.572 0.490 -13.969 1.00 0.00 H new ATOM 0 HD1 PHE A 41 7.480 -1.482 -14.828 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.024 0.472 -16.275 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.757 -1.898 -17.163 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.300 0.054 -18.607 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.167 -1.129 -19.053 1.00 0.00 H new ATOM 668 N ARG A 42 11.927 -3.210 -13.502 1.00 0.00 N ATOM 669 CA ARG A 42 13.162 -3.798 -14.015 1.00 0.00 C ATOM 670 C ARG A 42 13.077 -5.319 -14.005 1.00 0.00 C ATOM 671 O ARG A 42 12.488 -5.912 -13.099 1.00 0.00 O ATOM 672 CB ARG A 42 14.348 -3.346 -13.156 1.00 0.00 C ATOM 673 CG ARG A 42 15.654 -3.885 -13.746 1.00 0.00 C ATOM 674 CD ARG A 42 16.841 -3.169 -13.099 1.00 0.00 C ATOM 675 NE ARG A 42 18.092 -3.812 -13.492 1.00 0.00 N ATOM 676 CZ ARG A 42 19.195 -3.700 -12.756 1.00 0.00 C ATOM 677 NH1 ARG A 42 19.185 -3.006 -11.649 1.00 0.00 N ATOM 678 NH2 ARG A 42 20.294 -4.289 -13.143 1.00 0.00 N ATOM 0 H ARG A 42 11.462 -3.763 -12.783 1.00 0.00 H new ATOM 0 HA ARG A 42 13.304 -3.461 -15.042 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.381 -2.257 -13.110 1.00 0.00 H new ATOM 0 HB3 ARG A 42 14.225 -3.704 -12.134 1.00 0.00 H new ATOM 0 HG2 ARG A 42 15.727 -4.959 -13.575 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.668 -3.732 -14.825 1.00 0.00 H new ATOM 0 HD2 ARG A 42 16.852 -2.122 -13.400 1.00 0.00 H new ATOM 0 HD3 ARG A 42 16.739 -3.188 -12.014 1.00 0.00 H new ATOM 0 HE ARG A 42 18.121 -4.360 -14.352 1.00 0.00 H new ATOM 0 HH11 ARG A 42 18.328 -2.545 -11.344 1.00 0.00 H new ATOM 0 HH12 ARG A 42 20.034 -2.925 -11.090 1.00 0.00 H new ATOM 0 HH21 ARG A 42 20.305 -4.832 -14.006 1.00 0.00 H new ATOM 0 HH22 ARG A 42 21.142 -4.206 -12.582 1.00 0.00 H new TER 692 ARG A 42