USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 373 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+ -167:sc= -0.0923 (180deg=-0.342) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.345 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= -0.235 (180deg=-1.21!) USER MOD Single : A 22 SER OG : rot 143:sc= 1.1 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= -0.189 (180deg=-0.897) USER MOD Single : A 34 ASN : amide:sc= -0.636 X(o=-0.64,f=-0.53) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.208 F(o=-1.6,f=-0.21) USER MOD Single : A 40 TYR OH : rot -159:sc= -4.25! USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.073 -11.431 -6.491 1.00 0.00 N ATOM 2 CA MET A 1 -13.132 -11.481 -5.485 1.00 0.00 C ATOM 3 C MET A 1 -13.292 -10.155 -4.771 1.00 0.00 C ATOM 4 O MET A 1 -14.324 -9.892 -4.142 1.00 0.00 O ATOM 5 CB MET A 1 -12.837 -12.619 -4.469 1.00 0.00 C ATOM 6 CG MET A 1 -12.522 -14.001 -5.079 1.00 0.00 C ATOM 7 SD MET A 1 -13.714 -14.383 -6.373 1.00 0.00 S ATOM 8 CE MET A 1 -13.138 -16.034 -6.788 1.00 0.00 C ATOM 0 H1 MET A 1 -12.136 -12.269 -7.104 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.182 -10.572 -7.067 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.146 -11.417 -6.019 1.00 0.00 H new ATOM 0 HA MET A 1 -14.074 -11.687 -5.994 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.994 -12.316 -3.848 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.698 -12.722 -3.808 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.512 -14.006 -5.489 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.555 -14.767 -4.304 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.759 -16.447 -7.583 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.103 -15.984 -7.125 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.203 -16.674 -5.908 1.00 0.00 H new ATOM 20 N LYS A 2 -12.271 -9.325 -4.809 1.00 0.00 N ATOM 21 CA LYS A 2 -12.266 -7.936 -4.352 1.00 0.00 C ATOM 22 C LYS A 2 -13.586 -7.454 -3.792 1.00 0.00 C ATOM 23 O LYS A 2 -13.729 -7.213 -2.586 1.00 0.00 O ATOM 24 CB LYS A 2 -11.834 -7.024 -5.543 1.00 0.00 C ATOM 25 CG LYS A 2 -10.529 -7.475 -6.244 1.00 0.00 C ATOM 26 CD LYS A 2 -10.249 -6.785 -7.583 1.00 0.00 C ATOM 27 CE LYS A 2 -9.309 -5.594 -7.353 1.00 0.00 C ATOM 28 NZ LYS A 2 -9.081 -4.897 -8.632 1.00 0.00 N ATOM 0 H LYS A 2 -11.365 -9.611 -5.180 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.561 -7.881 -3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.639 -6.999 -6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.704 -6.005 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.690 -7.290 -5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.574 -8.552 -6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.797 -7.490 -8.281 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.182 -6.445 -8.032 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.743 -4.909 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.361 -5.939 -6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.444 -4.089 -8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.649 -5.554 -9.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.989 -4.556 -9.008 1.00 0.00 H new ATOM 42 N LEU A 3 -14.568 -7.269 -4.662 1.00 0.00 N ATOM 43 CA LEU A 3 -15.845 -6.641 -4.317 1.00 0.00 C ATOM 44 C LEU A 3 -16.323 -7.027 -2.931 1.00 0.00 C ATOM 45 O LEU A 3 -16.609 -6.169 -2.077 1.00 0.00 O ATOM 46 CB LEU A 3 -16.961 -6.944 -5.372 1.00 0.00 C ATOM 47 CG LEU A 3 -16.773 -7.999 -6.509 1.00 0.00 C ATOM 48 CD1 LEU A 3 -17.322 -9.364 -6.073 1.00 0.00 C ATOM 49 CD2 LEU A 3 -17.458 -7.562 -7.817 1.00 0.00 C ATOM 0 H LEU A 3 -14.505 -7.552 -5.640 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.654 -5.568 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.847 -7.242 -4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.195 -5.998 -5.859 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.702 -8.080 -6.697 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.182 -10.086 -6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.790 -9.703 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.384 -9.274 -5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.303 -8.324 -8.581 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.527 -7.435 -7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.030 -6.618 -8.154 1.00 0.00 H new ATOM 61 N LEU A 4 -16.453 -8.316 -2.681 1.00 0.00 N ATOM 62 CA LEU A 4 -16.843 -8.816 -1.364 1.00 0.00 C ATOM 63 C LEU A 4 -15.712 -8.670 -0.371 1.00 0.00 C ATOM 64 O LEU A 4 -15.900 -8.220 0.766 1.00 0.00 O ATOM 65 CB LEU A 4 -17.315 -10.295 -1.456 1.00 0.00 C ATOM 66 CG LEU A 4 -18.660 -10.675 -0.779 1.00 0.00 C ATOM 67 CD1 LEU A 4 -19.834 -10.068 -1.560 1.00 0.00 C ATOM 68 CD2 LEU A 4 -18.853 -12.195 -0.652 1.00 0.00 C ATOM 0 H LEU A 4 -16.294 -9.046 -3.375 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.679 -8.214 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.387 -10.557 -2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.535 -10.922 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 4 -18.632 -10.267 0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.772 -10.341 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -19.737 -8.982 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.828 -10.449 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -19.810 -12.401 -0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -18.840 -12.648 -1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.047 -12.615 -0.050 1.00 0.00 H new ATOM 80 N SER A 5 -14.518 -9.052 -0.784 1.00 0.00 N ATOM 81 CA SER A 5 -13.315 -8.867 0.026 1.00 0.00 C ATOM 82 C SER A 5 -12.956 -7.400 0.120 1.00 0.00 C ATOM 83 O SER A 5 -13.824 -6.518 0.004 1.00 0.00 O ATOM 84 CB SER A 5 -12.153 -9.734 -0.525 1.00 0.00 C ATOM 85 OG SER A 5 -11.333 -10.286 0.511 1.00 0.00 O ATOM 0 H SER A 5 -14.348 -9.498 -1.686 1.00 0.00 H new ATOM 0 HA SER A 5 -13.511 -9.208 1.043 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.564 -10.544 -1.127 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.535 -9.127 -1.187 1.00 0.00 H new ATOM 0 HG SER A 5 -10.618 -10.824 0.111 1.00 0.00 H new ATOM 91 N SER A 6 -11.695 -7.101 0.366 1.00 0.00 N ATOM 92 CA SER A 6 -11.244 -5.722 0.541 1.00 0.00 C ATOM 93 C SER A 6 -11.383 -4.929 -0.744 1.00 0.00 C ATOM 94 O SER A 6 -11.919 -5.429 -1.742 1.00 0.00 O ATOM 95 CB SER A 6 -9.793 -5.682 1.082 1.00 0.00 C ATOM 96 OG SER A 6 -8.838 -5.213 0.124 1.00 0.00 O ATOM 0 H SER A 6 -10.954 -7.797 0.451 1.00 0.00 H new ATOM 0 HA SER A 6 -11.888 -5.248 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.759 -5.039 1.961 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.508 -6.682 1.408 1.00 0.00 H new ATOM 0 HG SER A 6 -7.945 -5.210 0.527 1.00 0.00 H new ATOM 102 N ILE A 7 -10.860 -3.705 -0.743 1.00 0.00 N ATOM 103 CA ILE A 7 -10.819 -2.925 -1.995 1.00 0.00 C ATOM 104 C ILE A 7 -10.095 -1.592 -1.906 1.00 0.00 C ATOM 105 O ILE A 7 -9.608 -1.063 -2.913 1.00 0.00 O ATOM 106 CB ILE A 7 -12.265 -2.707 -2.609 1.00 0.00 C ATOM 107 CG1 ILE A 7 -12.305 -1.724 -3.825 1.00 0.00 C ATOM 108 CG2 ILE A 7 -13.314 -2.221 -1.562 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.485 -0.230 -3.487 1.00 0.00 C ATOM 0 H ILE A 7 -10.469 -3.237 0.075 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.225 -3.549 -2.662 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.531 -3.705 -2.958 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.379 -1.839 -4.389 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.119 -2.027 -4.484 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -14.281 -2.092 -2.049 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -13.404 -2.961 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -12.991 -1.270 -1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.498 0.352 -4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.426 -0.088 -2.955 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.659 0.103 -2.859 1.00 0.00 H new ATOM 121 N GLU A 8 -10.001 -1.063 -0.705 1.00 0.00 N ATOM 122 CA GLU A 8 -9.209 0.140 -0.456 1.00 0.00 C ATOM 123 C GLU A 8 -7.957 -0.161 0.342 1.00 0.00 C ATOM 124 O GLU A 8 -7.590 0.527 1.303 1.00 0.00 O ATOM 125 CB GLU A 8 -10.101 1.180 0.275 1.00 0.00 C ATOM 126 CG GLU A 8 -10.743 0.744 1.634 1.00 0.00 C ATOM 127 CD GLU A 8 -10.098 1.227 2.936 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.348 2.216 3.413 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.198 0.352 3.462 1.00 0.00 O ATOM 0 H GLU A 8 -10.462 -1.443 0.122 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.875 0.546 -1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.501 2.072 0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.906 1.469 -0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.780 1.080 1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.761 -0.346 1.657 1.00 0.00 H new ATOM 136 N GLN A 9 -7.296 -1.234 -0.043 1.00 0.00 N ATOM 137 CA GLN A 9 -5.957 -1.544 0.444 1.00 0.00 C ATOM 138 C GLN A 9 -4.917 -0.907 -0.452 1.00 0.00 C ATOM 139 O GLN A 9 -5.034 -0.931 -1.688 1.00 0.00 O ATOM 140 CB GLN A 9 -5.783 -3.076 0.479 1.00 0.00 C ATOM 141 CG GLN A 9 -4.328 -3.590 0.163 1.00 0.00 C ATOM 142 CD GLN A 9 -3.901 -4.940 0.748 1.00 0.00 C ATOM 143 OE1 GLN A 9 -3.722 -5.082 1.948 1.00 0.00 O ATOM 144 NE2 GLN A 9 -3.759 -5.978 -0.037 1.00 0.00 N ATOM 0 H GLN A 9 -7.667 -1.918 -0.702 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.825 -1.144 1.449 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.073 -3.437 1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.473 -3.521 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.221 -3.646 -0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.624 -2.836 0.514 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.904 -5.881 -1.042 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.503 -6.884 0.356 1.00 0.00 H new ATOM 153 N ALA A 10 -3.907 -0.308 0.145 1.00 0.00 N ATOM 154 CA ALA A 10 -2.884 0.416 -0.618 1.00 0.00 C ATOM 155 C ALA A 10 -1.886 1.056 0.319 1.00 0.00 C ATOM 156 O ALA A 10 -2.255 1.518 1.419 1.00 0.00 O ATOM 157 CB ALA A 10 -3.590 1.450 -1.512 1.00 0.00 C ATOM 0 H ALA A 10 -3.764 -0.302 1.155 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.321 -0.268 -1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.847 2.000 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.271 0.938 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.153 2.145 -0.889 1.00 0.00 H new ATOM 163 N CYS A 11 -0.628 1.137 -0.062 1.00 0.00 N ATOM 164 CA CYS A 11 0.438 1.568 0.841 1.00 0.00 C ATOM 165 C CYS A 11 0.429 3.067 1.024 1.00 0.00 C ATOM 166 O CYS A 11 -0.338 3.795 0.378 1.00 0.00 O ATOM 167 CB CYS A 11 1.772 1.034 0.271 1.00 0.00 C ATOM 168 SG CYS A 11 2.135 1.820 -1.312 1.00 0.00 S ATOM 0 H CYS A 11 -0.308 0.908 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 11 0.290 1.161 1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.580 1.229 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.714 -0.047 0.143 1.00 0.00 H new ATOM 173 N ASP A 12 1.287 3.555 1.900 1.00 0.00 N ATOM 174 CA ASP A 12 1.417 4.992 2.129 1.00 0.00 C ATOM 175 C ASP A 12 1.839 5.701 0.861 1.00 0.00 C ATOM 176 O ASP A 12 1.351 6.790 0.534 1.00 0.00 O ATOM 177 CB ASP A 12 2.392 5.262 3.305 1.00 0.00 C ATOM 178 CG ASP A 12 1.790 5.889 4.570 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.863 5.083 5.171 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.077 6.909 4.946 1.00 0.00 O ATOM 0 H ASP A 12 1.908 2.980 2.469 1.00 0.00 H new ATOM 0 HA ASP A 12 0.445 5.397 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.860 4.317 3.583 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.186 5.917 2.945 1.00 0.00 H new ATOM 185 N ILE A 13 2.778 5.114 0.141 1.00 0.00 N ATOM 186 CA ILE A 13 3.390 5.745 -1.025 1.00 0.00 C ATOM 187 C ILE A 13 2.407 6.080 -2.124 1.00 0.00 C ATOM 188 O ILE A 13 2.610 7.026 -2.894 1.00 0.00 O ATOM 189 CB ILE A 13 4.564 4.847 -1.607 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.947 5.120 -0.933 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.744 4.993 -3.148 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.318 6.619 -0.884 1.00 0.00 C ATOM 0 H ILE A 13 3.142 4.183 0.345 1.00 0.00 H new ATOM 0 HA ILE A 13 3.793 6.692 -0.665 1.00 0.00 H new ATOM 0 HB ILE A 13 4.245 3.831 -1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.933 4.723 0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.721 4.579 -1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.562 4.354 -3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.824 4.697 -3.651 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.973 6.031 -3.391 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.289 6.738 -0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.363 7.016 -1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.563 7.162 -0.315 1.00 0.00 H new ATOM 204 N CYS A 14 1.395 5.251 -2.289 1.00 0.00 N ATOM 205 CA CYS A 14 0.398 5.443 -3.337 1.00 0.00 C ATOM 206 C CYS A 14 -0.602 6.504 -2.929 1.00 0.00 C ATOM 207 O CYS A 14 -1.202 7.205 -3.753 1.00 0.00 O ATOM 208 CB CYS A 14 -0.233 4.075 -3.666 1.00 0.00 C ATOM 209 SG CYS A 14 0.999 3.032 -4.501 1.00 0.00 S ATOM 0 H CYS A 14 1.236 4.429 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 14 0.855 5.819 -4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.577 3.591 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.106 4.208 -4.304 1.00 0.00 H new ATOM 214 N ARG A 15 -0.831 6.611 -1.633 1.00 0.00 N ATOM 215 CA ARG A 15 -1.608 7.723 -1.083 1.00 0.00 C ATOM 216 C ARG A 15 -1.063 9.060 -1.528 1.00 0.00 C ATOM 217 O ARG A 15 -1.733 9.859 -2.209 1.00 0.00 O ATOM 218 CB ARG A 15 -1.639 7.592 0.464 1.00 0.00 C ATOM 219 CG ARG A 15 -1.216 8.845 1.274 1.00 0.00 C ATOM 220 CD ARG A 15 -0.723 8.481 2.684 1.00 0.00 C ATOM 221 NE ARG A 15 -1.792 7.709 3.365 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.167 7.861 4.628 1.00 0.00 C ATOM 223 NH1 ARG A 15 -1.645 8.722 5.450 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.111 7.102 5.063 1.00 0.00 N ATOM 0 H ARG A 15 -0.494 5.946 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.628 7.675 -1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.651 7.318 0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.988 6.766 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.426 9.373 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.061 9.529 1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.193 7.893 2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.487 9.383 3.249 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.280 7.002 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.895 9.337 5.135 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.986 8.782 6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.541 6.416 4.442 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.429 7.186 6.028 1.00 0.00 H new ATOM 238 N LEU A 16 0.186 9.335 -1.206 1.00 0.00 N ATOM 239 CA LEU A 16 0.812 10.644 -1.377 1.00 0.00 C ATOM 240 C LEU A 16 0.969 10.979 -2.841 1.00 0.00 C ATOM 241 O LEU A 16 0.542 12.031 -3.334 1.00 0.00 O ATOM 242 CB LEU A 16 2.193 10.681 -0.652 1.00 0.00 C ATOM 243 CG LEU A 16 2.192 10.771 0.898 1.00 0.00 C ATOM 244 CD1 LEU A 16 1.168 11.786 1.434 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.913 9.389 1.505 1.00 0.00 C ATOM 0 H LEU A 16 0.816 8.639 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 16 0.163 11.396 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.745 9.785 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.751 11.534 -1.037 1.00 0.00 H new ATOM 0 HG LEU A 16 3.181 11.120 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.212 11.806 2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.399 12.777 1.043 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.167 11.495 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.914 9.462 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.940 9.033 1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.686 8.689 1.188 1.00 0.00 H new ATOM 257 N LYS A 17 1.568 10.059 -3.577 1.00 0.00 N ATOM 258 CA LYS A 17 1.843 10.236 -5.003 1.00 0.00 C ATOM 259 C LYS A 17 0.582 10.209 -5.839 1.00 0.00 C ATOM 260 O LYS A 17 0.575 10.634 -7.003 1.00 0.00 O ATOM 261 CB LYS A 17 2.833 9.135 -5.477 1.00 0.00 C ATOM 262 CG LYS A 17 4.280 9.336 -4.967 1.00 0.00 C ATOM 263 CD LYS A 17 5.373 8.945 -5.965 1.00 0.00 C ATOM 264 CE LYS A 17 6.650 9.735 -5.649 1.00 0.00 C ATOM 265 NZ LYS A 17 7.116 10.417 -6.869 1.00 0.00 N ATOM 0 H LYS A 17 1.881 9.162 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 17 2.290 11.221 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.470 8.164 -5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.842 9.112 -6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.413 10.384 -4.696 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.414 8.752 -4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.569 7.874 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.044 9.154 -6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.455 10.464 -4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.424 9.064 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.982 10.953 -6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.317 9.711 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.379 11.068 -7.206 1.00 0.00 H new ATOM 279 N LYS A 18 -0.490 9.686 -5.278 1.00 0.00 N ATOM 280 CA LYS A 18 -1.776 9.596 -5.964 1.00 0.00 C ATOM 281 C LYS A 18 -1.765 8.630 -7.140 1.00 0.00 C ATOM 282 O LYS A 18 -2.279 8.889 -8.233 1.00 0.00 O ATOM 283 CB LYS A 18 -2.221 10.997 -6.466 1.00 0.00 C ATOM 284 CG LYS A 18 -2.312 12.036 -5.320 1.00 0.00 C ATOM 285 CD LYS A 18 -3.101 13.308 -5.633 1.00 0.00 C ATOM 286 CE LYS A 18 -3.341 13.396 -7.147 1.00 0.00 C ATOM 287 NZ LYS A 18 -3.818 14.748 -7.489 1.00 0.00 N ATOM 0 H LYS A 18 -0.500 9.308 -4.330 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.482 9.210 -5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.516 11.351 -7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.192 10.913 -6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.766 11.554 -4.454 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.300 12.321 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.053 13.299 -5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.552 14.184 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.419 13.176 -7.686 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.075 12.651 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.981 14.810 -8.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.707 14.940 -6.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.103 15.449 -7.210 1.00 0.00 H new ATOM 301 N LEU A 19 -1.188 7.471 -6.892 1.00 0.00 N ATOM 302 CA LEU A 19 -1.248 6.338 -7.803 1.00 0.00 C ATOM 303 C LEU A 19 -2.330 5.366 -7.353 1.00 0.00 C ATOM 304 O LEU A 19 -3.072 5.593 -6.391 1.00 0.00 O ATOM 305 CB LEU A 19 0.114 5.593 -7.908 1.00 0.00 C ATOM 306 CG LEU A 19 1.464 6.361 -7.916 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.225 7.837 -8.252 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.229 6.254 -6.584 1.00 0.00 C ATOM 0 H LEU A 19 -0.657 7.284 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.486 6.730 -8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.155 4.890 -7.076 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.081 5.002 -8.823 1.00 0.00 H new ATOM 0 HG LEU A 19 2.084 5.892 -8.680 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.177 8.368 -8.255 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.762 7.916 -9.236 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.566 8.278 -7.504 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.163 6.812 -6.655 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.620 6.667 -5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.447 5.207 -6.373 1.00 0.00 H new ATOM 320 N LYS A 20 -2.400 4.242 -8.044 1.00 0.00 N ATOM 321 CA LYS A 20 -3.231 3.116 -7.627 1.00 0.00 C ATOM 322 C LYS A 20 -2.453 2.216 -6.689 1.00 0.00 C ATOM 323 O LYS A 20 -1.571 2.686 -5.959 1.00 0.00 O ATOM 324 CB LYS A 20 -3.727 2.341 -8.879 1.00 0.00 C ATOM 325 CG LYS A 20 -2.591 2.024 -9.885 1.00 0.00 C ATOM 326 CD LYS A 20 -2.716 2.734 -11.236 1.00 0.00 C ATOM 327 CE LYS A 20 -1.350 2.728 -11.935 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.392 3.516 -11.140 1.00 0.00 N ATOM 0 H LYS A 20 -1.885 4.080 -8.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.104 3.484 -7.087 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.194 1.409 -8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.496 2.927 -9.381 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.637 2.297 -9.433 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.566 0.948 -10.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.458 2.233 -11.857 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.060 3.758 -11.092 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.991 1.705 -12.048 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.440 3.147 -12.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.316 3.942 -11.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.899 4.268 -10.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.085 2.895 -10.455 1.00 0.00 H new ATOM 342 N CYS A 21 -2.782 0.935 -6.663 1.00 0.00 N ATOM 343 CA CYS A 21 -1.953 -0.035 -5.942 1.00 0.00 C ATOM 344 C CYS A 21 -2.408 -1.461 -6.137 1.00 0.00 C ATOM 345 O CYS A 21 -3.265 -1.977 -5.405 1.00 0.00 O ATOM 346 CB CYS A 21 -1.935 0.372 -4.452 1.00 0.00 C ATOM 347 SG CYS A 21 -0.524 -0.359 -3.593 1.00 0.00 S ATOM 0 H CYS A 21 -3.603 0.540 -7.123 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.942 -0.012 -6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.892 1.458 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.861 0.052 -3.974 1.00 0.00 H new ATOM 352 N SER A 22 -1.887 -2.123 -7.153 1.00 0.00 N ATOM 353 CA SER A 22 -2.038 -3.565 -7.331 1.00 0.00 C ATOM 354 C SER A 22 -1.844 -4.350 -6.048 1.00 0.00 C ATOM 355 O SER A 22 -2.478 -5.402 -5.847 1.00 0.00 O ATOM 356 CB SER A 22 -1.079 -4.071 -8.440 1.00 0.00 C ATOM 357 OG SER A 22 0.191 -3.413 -8.426 1.00 0.00 O ATOM 0 H SER A 22 -1.340 -1.675 -7.889 1.00 0.00 H new ATOM 0 HA SER A 22 -3.069 -3.739 -7.638 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.927 -5.144 -8.319 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.548 -3.923 -9.413 1.00 0.00 H new ATOM 0 HG SER A 22 0.896 -4.058 -8.643 1.00 0.00 H new ATOM 363 N LYS A 23 -0.955 -3.914 -5.180 1.00 0.00 N ATOM 364 CA LYS A 23 -0.787 -4.443 -3.829 1.00 0.00 C ATOM 365 C LYS A 23 0.173 -5.607 -3.754 1.00 0.00 C ATOM 366 O LYS A 23 0.197 -6.319 -2.719 1.00 0.00 O ATOM 367 CB LYS A 23 -2.168 -4.849 -3.232 1.00 0.00 C ATOM 368 CG LYS A 23 -3.258 -3.751 -3.322 1.00 0.00 C ATOM 369 CD LYS A 23 -4.569 -4.206 -3.972 1.00 0.00 C ATOM 370 CE LYS A 23 -5.636 -3.119 -3.789 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.869 -3.524 -4.488 1.00 0.00 N ATOM 0 H LYS A 23 -0.305 -3.158 -5.396 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.348 -3.640 -3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.525 -5.740 -3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.031 -5.121 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.473 -3.387 -2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.861 -2.908 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.412 -4.402 -5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.905 -5.140 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.839 -2.967 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.276 -2.169 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.595 -2.789 -4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.669 -3.648 -5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.215 -4.421 -4.091 1.00 0.00 H new ATOM 385 N GLU A 24 0.936 -5.890 -4.790 1.00 0.00 N ATOM 386 CA GLU A 24 2.050 -6.828 -4.679 1.00 0.00 C ATOM 387 C GLU A 24 2.867 -6.513 -3.442 1.00 0.00 C ATOM 388 O GLU A 24 2.997 -5.362 -3.012 1.00 0.00 O ATOM 389 CB GLU A 24 2.929 -6.792 -5.958 1.00 0.00 C ATOM 390 CG GLU A 24 3.000 -5.441 -6.744 1.00 0.00 C ATOM 391 CD GLU A 24 3.320 -5.476 -8.239 1.00 0.00 C ATOM 392 OE1 GLU A 24 4.255 -6.116 -8.705 1.00 0.00 O ATOM 393 OE2 GLU A 24 2.539 -4.792 -8.940 1.00 0.00 O ATOM 0 H GLU A 24 0.811 -5.488 -5.719 1.00 0.00 H new ATOM 0 HA GLU A 24 1.654 -7.839 -4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.944 -7.072 -5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.563 -7.560 -6.640 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.041 -4.938 -6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.751 -4.816 -6.260 1.00 0.00 H new ATOM 400 N LYS A 25 3.475 -7.544 -2.890 1.00 0.00 N ATOM 401 CA LYS A 25 4.053 -7.490 -1.553 1.00 0.00 C ATOM 402 C LYS A 25 5.449 -8.063 -1.504 1.00 0.00 C ATOM 403 O LYS A 25 5.817 -8.959 -2.278 1.00 0.00 O ATOM 404 CB LYS A 25 3.123 -8.279 -0.579 1.00 0.00 C ATOM 405 CG LYS A 25 1.672 -7.742 -0.492 1.00 0.00 C ATOM 406 CD LYS A 25 0.822 -8.373 0.616 1.00 0.00 C ATOM 407 CE LYS A 25 -0.665 -8.151 0.305 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.307 -9.450 0.034 1.00 0.00 N ATOM 0 H LYS A 25 3.585 -8.446 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 25 4.130 -6.444 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.092 -9.322 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.564 -8.260 0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.707 -6.664 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.179 -7.909 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.034 -9.440 0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.074 -7.930 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.154 -7.659 1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.773 -7.492 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.315 -9.302 -0.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.845 -9.902 -0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.215 -10.064 0.869 1.00 0.00 H new ATOM 422 N PRO A 26 6.247 -7.562 -0.581 1.00 0.00 N ATOM 423 CA PRO A 26 5.928 -6.418 0.387 1.00 0.00 C ATOM 424 C PRO A 26 5.721 -5.059 -0.248 1.00 0.00 C ATOM 425 O PRO A 26 4.808 -4.300 0.136 1.00 0.00 O ATOM 426 CB PRO A 26 7.117 -6.321 1.334 1.00 0.00 C ATOM 427 CG PRO A 26 8.264 -6.798 0.420 1.00 0.00 C ATOM 428 CD PRO A 26 7.635 -8.007 -0.286 1.00 0.00 C ATOM 0 HA PRO A 26 4.978 -6.657 0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.274 -5.305 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.998 -6.957 2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.569 -6.027 -0.287 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.150 -7.075 0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.175 -8.264 -1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.645 -8.892 0.350 1.00 0.00 H new ATOM 436 N LYS A 27 6.553 -4.689 -1.200 1.00 0.00 N ATOM 437 CA LYS A 27 6.411 -3.441 -1.951 1.00 0.00 C ATOM 438 C LYS A 27 5.765 -3.723 -3.286 1.00 0.00 C ATOM 439 O LYS A 27 6.092 -4.732 -3.944 1.00 0.00 O ATOM 440 CB LYS A 27 7.810 -2.783 -2.117 1.00 0.00 C ATOM 441 CG LYS A 27 8.643 -2.782 -0.811 1.00 0.00 C ATOM 442 CD LYS A 27 10.110 -2.372 -0.976 1.00 0.00 C ATOM 443 CE LYS A 27 11.000 -3.615 -0.843 1.00 0.00 C ATOM 444 NZ LYS A 27 12.357 -3.206 -0.440 1.00 0.00 N ATOM 0 H LYS A 27 7.358 -5.247 -1.483 1.00 0.00 H new ATOM 0 HA LYS A 27 5.769 -2.745 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.363 -3.312 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.683 -1.756 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.171 -2.106 -0.098 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.608 -3.780 -0.375 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.262 -1.904 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.381 -1.634 -0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.580 -4.299 -0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.037 -4.152 -1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.961 -4.048 -0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.756 -2.570 -1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.314 -2.711 0.474 1.00 0.00 H new ATOM 458 N CYS A 28 4.827 -2.889 -3.695 1.00 0.00 N ATOM 459 CA CYS A 28 4.283 -2.985 -5.043 1.00 0.00 C ATOM 460 C CYS A 28 5.412 -2.952 -6.056 1.00 0.00 C ATOM 461 O CYS A 28 6.602 -2.815 -5.734 1.00 0.00 O ATOM 462 CB CYS A 28 3.265 -1.852 -5.328 1.00 0.00 C ATOM 463 SG CYS A 28 3.706 -0.233 -4.657 1.00 0.00 S ATOM 0 H CYS A 28 4.428 -2.145 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 28 3.750 -3.932 -5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.142 -1.759 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.297 -2.145 -4.921 1.00 0.00 H new ATOM 468 N ALA A 29 5.040 -3.025 -7.321 1.00 0.00 N ATOM 469 CA ALA A 29 5.983 -2.803 -8.412 1.00 0.00 C ATOM 470 C ALA A 29 6.717 -1.490 -8.196 1.00 0.00 C ATOM 471 O ALA A 29 7.937 -1.367 -8.351 1.00 0.00 O ATOM 472 CB ALA A 29 5.177 -2.789 -9.720 1.00 0.00 C ATOM 0 H ALA A 29 4.089 -3.237 -7.623 1.00 0.00 H new ATOM 0 HA ALA A 29 6.735 -3.591 -8.454 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.851 -2.625 -10.561 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.668 -3.745 -9.844 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.439 -1.987 -9.684 1.00 0.00 H new ATOM 478 N LYS A 30 5.943 -0.469 -7.862 1.00 0.00 N ATOM 479 CA LYS A 30 6.431 0.908 -7.836 1.00 0.00 C ATOM 480 C LYS A 30 7.450 1.244 -6.772 1.00 0.00 C ATOM 481 O LYS A 30 8.496 1.875 -7.088 1.00 0.00 O ATOM 482 CB LYS A 30 5.209 1.880 -7.696 1.00 0.00 C ATOM 483 CG LYS A 30 5.581 3.309 -8.184 1.00 0.00 C ATOM 484 CD LYS A 30 4.504 4.082 -8.945 1.00 0.00 C ATOM 485 CE LYS A 30 5.168 4.911 -10.056 1.00 0.00 C ATOM 486 NZ LYS A 30 5.070 4.190 -11.338 1.00 0.00 N ATOM 0 H LYS A 30 4.962 -0.567 -7.602 1.00 0.00 H new ATOM 0 HA LYS A 30 6.965 1.030 -8.779 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.368 1.500 -8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.887 1.919 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.872 3.899 -7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.459 3.231 -8.825 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.778 3.391 -9.374 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.958 4.735 -8.264 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.683 5.884 -10.137 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.214 5.095 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.520 4.753 -12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.552 3.272 -11.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.069 4.036 -11.574 1.00 0.00 H new ATOM 500 N CYS A 31 7.198 0.961 -5.510 1.00 0.00 N ATOM 501 CA CYS A 31 8.182 1.231 -4.454 1.00 0.00 C ATOM 502 C CYS A 31 9.472 0.509 -4.786 1.00 0.00 C ATOM 503 O CYS A 31 10.571 1.065 -4.687 1.00 0.00 O ATOM 504 CB CYS A 31 7.598 0.872 -3.073 1.00 0.00 C ATOM 505 SG CYS A 31 6.046 1.753 -2.794 1.00 0.00 S ATOM 0 H CYS A 31 6.327 0.545 -5.181 1.00 0.00 H new ATOM 0 HA CYS A 31 8.417 2.294 -4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.429 -0.203 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.314 1.127 -2.291 1.00 0.00 H new ATOM 510 N LEU A 32 9.334 -0.711 -5.266 1.00 0.00 N ATOM 511 CA LEU A 32 10.507 -1.521 -5.605 1.00 0.00 C ATOM 512 C LEU A 32 11.320 -0.826 -6.684 1.00 0.00 C ATOM 513 O LEU A 32 12.557 -0.817 -6.673 1.00 0.00 O ATOM 514 CB LEU A 32 10.065 -2.951 -6.022 1.00 0.00 C ATOM 515 CG LEU A 32 11.133 -4.075 -6.089 1.00 0.00 C ATOM 516 CD1 LEU A 32 12.347 -3.686 -6.950 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.602 -4.448 -4.676 1.00 0.00 C ATOM 0 H LEU A 32 8.437 -1.167 -5.432 1.00 0.00 H new ATOM 0 HA LEU A 32 11.150 -1.626 -4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.291 -3.273 -5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.600 -2.879 -7.005 1.00 0.00 H new ATOM 0 HG LEU A 32 10.657 -4.934 -6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 32 13.063 -4.508 -6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 32 12.019 -3.475 -7.968 1.00 0.00 H new ATOM 0 HD13 LEU A 32 12.821 -2.799 -6.531 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.351 -5.238 -4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.037 -3.572 -4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 32 10.752 -4.799 -4.091 1.00 0.00 H new ATOM 529 N LYS A 33 10.616 -0.174 -7.589 1.00 0.00 N ATOM 530 CA LYS A 33 11.254 0.440 -8.755 1.00 0.00 C ATOM 531 C LYS A 33 12.018 1.697 -8.383 1.00 0.00 C ATOM 532 O LYS A 33 13.027 2.069 -8.996 1.00 0.00 O ATOM 533 CB LYS A 33 10.180 0.758 -9.831 1.00 0.00 C ATOM 534 CG LYS A 33 9.632 -0.501 -10.546 1.00 0.00 C ATOM 535 CD LYS A 33 9.702 -0.473 -12.075 1.00 0.00 C ATOM 536 CE LYS A 33 9.283 -1.843 -12.627 1.00 0.00 C ATOM 537 NZ LYS A 33 8.007 -2.248 -12.012 1.00 0.00 N ATOM 0 H LYS A 33 9.604 -0.052 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 33 11.976 -0.270 -9.159 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.352 1.289 -9.361 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.609 1.430 -10.574 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.186 -1.370 -10.190 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.593 -0.642 -10.250 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.047 0.305 -12.466 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.714 -0.231 -12.400 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.178 -1.794 -13.711 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.053 -2.584 -12.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.569 -2.999 -12.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.182 -2.603 -11.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.368 -1.429 -11.968 1.00 0.00 H new ATOM 551 N ASN A 34 11.555 2.359 -7.342 1.00 0.00 N ATOM 552 CA ASN A 34 12.101 3.634 -6.885 1.00 0.00 C ATOM 553 C ASN A 34 12.796 3.499 -5.550 1.00 0.00 C ATOM 554 O ASN A 34 13.276 4.494 -4.979 1.00 0.00 O ATOM 555 CB ASN A 34 10.942 4.674 -6.801 1.00 0.00 C ATOM 556 CG ASN A 34 10.627 5.464 -8.075 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.503 5.957 -8.771 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.381 5.596 -8.442 1.00 0.00 N ATOM 0 H ASN A 34 10.775 2.025 -6.776 1.00 0.00 H new ATOM 0 HA ASN A 34 12.852 3.972 -7.599 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.037 4.150 -6.494 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.181 5.386 -6.011 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.152 6.104 -9.297 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.636 5.191 -7.874 1.00 0.00 H new ATOM 565 N ASN A 35 12.898 2.290 -5.033 1.00 0.00 N ATOM 566 CA ASN A 35 13.419 2.074 -3.679 1.00 0.00 C ATOM 567 C ASN A 35 12.701 2.958 -2.687 1.00 0.00 C ATOM 568 O ASN A 35 13.160 4.049 -2.322 1.00 0.00 O ATOM 569 CB ASN A 35 14.953 2.338 -3.700 1.00 0.00 C ATOM 570 CG ASN A 35 15.755 2.493 -2.407 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.183 2.234 -1.265 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.928 2.845 -2.416 1.00 0.00 N flip ATOM 0 H ASN A 35 12.629 1.436 -5.523 1.00 0.00 H new ATOM 0 HA ASN A 35 13.243 1.047 -3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.408 1.520 -4.259 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.110 3.247 -4.281 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.392 3.052 -3.301 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.441 2.931 -1.539 1.00 0.00 H new ATOM 579 N TRP A 36 11.550 2.505 -2.231 1.00 0.00 N ATOM 580 CA TRP A 36 10.671 3.288 -1.359 1.00 0.00 C ATOM 581 C TRP A 36 10.275 2.483 -0.144 1.00 0.00 C ATOM 582 O TRP A 36 10.616 1.296 -0.006 1.00 0.00 O ATOM 583 CB TRP A 36 9.409 3.686 -2.174 1.00 0.00 C ATOM 584 CG TRP A 36 9.608 4.862 -3.136 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.669 5.791 -3.100 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.794 5.256 -4.176 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.525 6.777 -4.095 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.352 6.427 -4.745 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.608 4.688 -4.709 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.694 7.074 -5.814 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.978 5.345 -5.766 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.524 6.509 -6.326 1.00 0.00 C ATOM 0 H TRP A 36 11.188 1.577 -2.452 1.00 0.00 H new ATOM 0 HA TRP A 36 11.192 4.180 -1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.075 2.820 -2.746 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.608 3.936 -1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.489 5.751 -2.398 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.141 7.566 -4.292 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.204 3.771 -4.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.089 7.990 -6.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.053 4.950 -6.160 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.032 6.976 -7.166 1.00 0.00 H new ATOM 603 N GLU A 37 9.522 3.093 0.752 1.00 0.00 N ATOM 604 CA GLU A 37 9.076 2.426 1.973 1.00 0.00 C ATOM 605 C GLU A 37 7.603 2.102 1.913 1.00 0.00 C ATOM 606 O GLU A 37 6.782 2.657 2.653 1.00 0.00 O ATOM 607 CB GLU A 37 9.403 3.353 3.178 1.00 0.00 C ATOM 608 CG GLU A 37 9.579 2.682 4.580 1.00 0.00 C ATOM 609 CD GLU A 37 9.943 1.197 4.639 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.072 0.442 4.149 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.991 0.788 5.123 1.00 0.00 O ATOM 0 H GLU A 37 9.201 4.057 0.661 1.00 0.00 H new ATOM 0 HA GLU A 37 9.598 1.476 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.321 3.894 2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.608 4.094 3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.351 3.234 5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.648 2.817 5.131 1.00 0.00 H new ATOM 618 N CYS A 38 7.243 1.221 0.998 1.00 0.00 N ATOM 619 CA CYS A 38 5.896 0.667 0.923 1.00 0.00 C ATOM 620 C CYS A 38 5.396 0.264 2.289 1.00 0.00 C ATOM 621 O CYS A 38 5.697 -0.823 2.799 1.00 0.00 O ATOM 622 CB CYS A 38 5.901 -0.525 -0.055 1.00 0.00 C ATOM 623 SG CYS A 38 4.197 -0.990 -0.460 1.00 0.00 S ATOM 0 H CYS A 38 7.876 0.866 0.281 1.00 0.00 H new ATOM 0 HA CYS A 38 5.210 1.428 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.442 -0.260 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.423 -1.372 0.391 1.00 0.00 H new ATOM 628 N ARG A 39 4.624 1.142 2.910 1.00 0.00 N ATOM 629 CA ARG A 39 3.992 0.844 4.191 1.00 0.00 C ATOM 630 C ARG A 39 2.475 0.899 4.150 1.00 0.00 C ATOM 631 O ARG A 39 1.841 1.904 4.492 1.00 0.00 O ATOM 632 CB ARG A 39 4.543 1.825 5.266 1.00 0.00 C ATOM 633 CG ARG A 39 5.296 1.135 6.436 1.00 0.00 C ATOM 634 CD ARG A 39 5.229 1.917 7.753 1.00 0.00 C ATOM 635 NE ARG A 39 6.271 1.380 8.667 1.00 0.00 N ATOM 636 CZ ARG A 39 6.333 1.592 9.974 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.476 2.306 10.643 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.307 1.053 10.617 1.00 0.00 N ATOM 0 H ARG A 39 4.418 2.073 2.547 1.00 0.00 H new ATOM 0 HA ARG A 39 4.243 -0.186 4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.217 2.533 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.713 2.402 5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.877 0.141 6.591 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.341 1.000 6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.393 2.979 7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.241 1.819 8.203 1.00 0.00 H new ATOM 0 HE ARG A 39 7.000 0.799 8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.692 2.746 10.161 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.588 2.426 11.650 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.995 0.487 10.120 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.392 1.191 11.624 1.00 0.00 H new ATOM 652 N TYR A 40 1.878 -0.214 3.771 1.00 0.00 N ATOM 653 CA TYR A 40 0.435 -0.410 3.907 1.00 0.00 C ATOM 654 C TYR A 40 0.171 -1.298 5.112 1.00 0.00 C ATOM 655 O TYR A 40 -0.457 -2.359 5.023 1.00 0.00 O ATOM 656 CB TYR A 40 -0.218 -1.072 2.659 1.00 0.00 C ATOM 657 CG TYR A 40 0.612 -2.027 1.795 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.264 -3.128 2.361 1.00 0.00 C ATOM 659 CD2 TYR A 40 0.652 -1.846 0.407 1.00 0.00 C ATOM 660 CE1 TYR A 40 1.950 -4.032 1.552 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.342 -2.753 -0.399 1.00 0.00 C ATOM 662 CZ TYR A 40 1.790 -3.952 0.163 1.00 0.00 C ATOM 663 OH TYR A 40 2.062 -5.031 -0.624 1.00 0.00 O ATOM 0 H TYR A 40 2.370 -1.008 3.361 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.009 0.579 4.022 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.096 -1.619 3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.574 -0.270 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.236 -3.278 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.148 -1.003 -0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.594 -4.781 1.989 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.527 -2.532 -1.440 1.00 0.00 H new ATOM 0 HH TYR A 40 2.230 -4.732 -1.542 1.00 0.00 H new ATOM 673 N SER A 41 0.690 -0.880 6.251 1.00 0.00 N ATOM 674 CA SER A 41 0.717 -1.690 7.468 1.00 0.00 C ATOM 675 C SER A 41 -0.616 -2.342 7.747 1.00 0.00 C ATOM 676 O SER A 41 -1.643 -1.660 7.849 1.00 0.00 O ATOM 677 CB SER A 41 1.179 -0.842 8.688 1.00 0.00 C ATOM 678 OG SER A 41 0.521 0.426 8.761 1.00 0.00 O ATOM 0 H SER A 41 1.111 0.042 6.365 1.00 0.00 H new ATOM 0 HA SER A 41 1.441 -2.489 7.305 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.988 -1.399 9.605 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.256 -0.685 8.629 1.00 0.00 H new ATOM 0 HG SER A 41 0.845 0.918 9.544 1.00 0.00 H new ATOM 684 N PRO A 42 -0.632 -3.656 7.881 1.00 0.00 N ATOM 685 CA PRO A 42 -1.858 -4.507 8.230 1.00 0.00 C ATOM 686 C PRO A 42 -2.364 -4.338 9.646 1.00 0.00 C ATOM 687 O PRO A 42 -3.560 -4.492 9.928 1.00 0.00 O ATOM 688 CB PRO A 42 -1.443 -5.960 8.043 1.00 0.00 C ATOM 689 CG PRO A 42 0.044 -5.888 8.424 1.00 0.00 C ATOM 690 CD PRO A 42 0.510 -4.588 7.733 1.00 0.00 C ATOM 0 HA PRO A 42 -2.675 -4.189 7.582 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.003 -6.636 8.690 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.591 -6.303 7.019 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.183 -5.845 9.504 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.596 -6.757 8.066 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.410 -4.190 8.202 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.748 -4.760 6.683 1.00 0.00 H new ATOM 698 N LYS A 43 -1.463 -4.048 10.569 1.00 0.00 N ATOM 699 CA LYS A 43 -1.788 -4.014 11.991 1.00 0.00 C ATOM 700 C LYS A 43 -2.126 -5.395 12.501 1.00 0.00 C ATOM 701 O LYS A 43 -3.314 -5.733 12.793 1.00 0.00 O ATOM 702 CB LYS A 43 -2.964 -3.028 12.231 1.00 0.00 C ATOM 703 CG LYS A 43 -2.842 -1.714 11.419 1.00 0.00 C ATOM 704 CD LYS A 43 -3.972 -0.707 11.651 1.00 0.00 C ATOM 705 CE LYS A 43 -4.223 -0.568 13.158 1.00 0.00 C ATOM 706 NZ LYS A 43 -4.803 0.758 13.439 1.00 0.00 N ATOM 707 OXT LYS A 43 -1.148 -6.198 12.621 1.00 0.00 O ATOM 0 H LYS A 43 -0.489 -3.830 10.359 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.917 -3.666 12.546 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.901 -3.521 11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.015 -2.787 13.293 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.893 -1.237 11.667 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.807 -1.961 10.358 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.707 0.260 11.224 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.880 -1.039 11.148 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.899 -1.352 13.499 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.289 -0.692 13.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.973 0.853 14.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.143 1.499 13.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.703 0.859 12.927 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.676 0.831 -3.504 1.00 0.00 CD HETATM 723 CD CD A 45 3.913 0.522 -2.367 1.00 0.00 CD