USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 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+ 172:sc= 0 (180deg=-0.0647) 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 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0066) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= -0.605 (180deg=-2.04!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.235 USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= -0.319 (180deg=-0.899) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 0.0113 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.464 X(o=-0.46,f=-0.46) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.727 F(o=-1.9,f=-0.73) USER MOD Single : A 40 TYR OH : rot 133:sc= 0.821 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -150:sc= -0.0963 (180deg=-0.741) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.557 -8.795 5.100 1.00 0.00 N ATOM 2 CA MET A 1 -18.409 -7.520 5.796 1.00 0.00 C ATOM 3 C MET A 1 -17.609 -7.688 7.067 1.00 0.00 C ATOM 4 O MET A 1 -17.900 -8.546 7.910 1.00 0.00 O ATOM 5 CB MET A 1 -19.809 -6.918 6.096 1.00 0.00 C ATOM 6 CG MET A 1 -20.843 -7.890 6.705 1.00 0.00 C ATOM 7 SD MET A 1 -21.959 -6.991 7.794 1.00 0.00 S ATOM 8 CE MET A 1 -22.971 -8.373 8.340 1.00 0.00 C ATOM 0 H1 MET A 1 -19.220 -8.682 4.307 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.632 -9.102 4.737 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.925 -9.510 5.760 1.00 0.00 H new ATOM 0 HA MET A 1 -17.862 -6.831 5.152 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.683 -6.077 6.778 1.00 0.00 H new ATOM 0 HB3 MET A 1 -20.218 -6.517 5.168 1.00 0.00 H new ATOM 0 HG2 MET A 1 -21.409 -8.377 5.911 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.333 -8.676 7.261 1.00 0.00 H new ATOM 0 HE1 MET A 1 -23.733 -8.015 9.032 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.452 -8.835 7.478 1.00 0.00 H new ATOM 0 HE3 MET A 1 -22.342 -9.109 8.842 1.00 0.00 H new ATOM 20 N LYS A 2 -16.593 -6.861 7.231 1.00 0.00 N ATOM 21 CA LYS A 2 -15.641 -7.008 8.329 1.00 0.00 C ATOM 22 C LYS A 2 -15.788 -5.891 9.336 1.00 0.00 C ATOM 23 O LYS A 2 -15.976 -6.117 10.539 1.00 0.00 O ATOM 24 CB LYS A 2 -14.197 -7.049 7.757 1.00 0.00 C ATOM 25 CG LYS A 2 -13.662 -8.485 7.532 1.00 0.00 C ATOM 26 CD LYS A 2 -12.228 -8.561 7.001 1.00 0.00 C ATOM 27 CE LYS A 2 -11.875 -10.025 6.706 1.00 0.00 C ATOM 28 NZ LYS A 2 -10.860 -10.082 5.639 1.00 0.00 N ATOM 0 H LYS A 2 -16.401 -6.072 6.614 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.848 -7.943 8.850 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.174 -6.509 6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.529 -6.524 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.714 -9.029 8.475 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.321 -8.997 6.831 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.131 -7.962 6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.534 -8.148 7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.497 -10.508 7.607 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.768 -10.571 6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.621 -11.074 5.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.236 -9.637 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.005 -9.575 5.946 1.00 0.00 H new ATOM 42 N LEU A 3 -15.674 -4.662 8.868 1.00 0.00 N ATOM 43 CA LEU A 3 -15.629 -3.498 9.749 1.00 0.00 C ATOM 44 C LEU A 3 -14.492 -3.620 10.739 1.00 0.00 C ATOM 45 O LEU A 3 -14.683 -3.639 11.962 1.00 0.00 O ATOM 46 CB LEU A 3 -16.989 -3.304 10.479 1.00 0.00 C ATOM 47 CG LEU A 3 -18.209 -2.840 9.636 1.00 0.00 C ATOM 48 CD1 LEU A 3 -18.128 -3.436 8.224 1.00 0.00 C ATOM 49 CD2 LEU A 3 -19.555 -3.212 10.280 1.00 0.00 C ATOM 0 H LEU A 3 -15.610 -4.438 7.875 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.449 -2.614 9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.251 -4.250 10.954 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.839 -2.577 11.277 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.165 -1.752 9.588 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.987 -3.106 7.640 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.210 -3.102 7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.129 -4.524 8.288 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.370 -2.863 9.647 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.619 -4.295 10.390 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.631 -2.743 11.261 1.00 0.00 H new ATOM 61 N LEU A 4 -13.280 -3.690 10.222 1.00 0.00 N ATOM 62 CA LEU A 4 -12.071 -3.716 11.042 1.00 0.00 C ATOM 63 C LEU A 4 -11.084 -2.676 10.568 1.00 0.00 C ATOM 64 O LEU A 4 -11.438 -1.721 9.859 1.00 0.00 O ATOM 65 CB LEU A 4 -11.435 -5.136 11.024 1.00 0.00 C ATOM 66 CG LEU A 4 -11.609 -6.030 12.281 1.00 0.00 C ATOM 67 CD1 LEU A 4 -13.101 -6.248 12.568 1.00 0.00 C ATOM 68 CD2 LEU A 4 -10.902 -7.389 12.145 1.00 0.00 C ATOM 0 H LEU A 4 -13.099 -3.731 9.219 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.343 -3.477 12.070 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.847 -5.675 10.171 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.367 -5.021 10.842 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.141 -5.504 13.113 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.214 -6.876 13.452 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.582 -5.286 12.743 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.568 -6.737 11.713 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.057 -7.972 13.053 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.313 -7.929 11.292 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.834 -7.230 11.994 1.00 0.00 H new ATOM 80 N SER A 5 -9.834 -2.818 10.969 1.00 0.00 N ATOM 81 CA SER A 5 -8.755 -1.999 10.425 1.00 0.00 C ATOM 82 C SER A 5 -8.104 -2.661 9.231 1.00 0.00 C ATOM 83 O SER A 5 -6.943 -2.376 8.892 1.00 0.00 O ATOM 84 CB SER A 5 -7.713 -1.667 11.523 1.00 0.00 C ATOM 85 OG SER A 5 -6.953 -2.811 11.931 1.00 0.00 O ATOM 0 H SER A 5 -9.536 -3.494 11.672 1.00 0.00 H new ATOM 0 HA SER A 5 -9.189 -1.062 10.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.034 -0.899 11.153 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.226 -1.249 12.389 1.00 0.00 H new ATOM 0 HG SER A 5 -6.310 -2.547 12.622 1.00 0.00 H new ATOM 91 N SER A 6 -8.828 -3.528 8.549 1.00 0.00 N ATOM 92 CA SER A 6 -8.367 -4.115 7.293 1.00 0.00 C ATOM 93 C SER A 6 -9.416 -3.978 6.214 1.00 0.00 C ATOM 94 O SER A 6 -10.571 -3.613 6.466 1.00 0.00 O ATOM 95 CB SER A 6 -7.947 -5.592 7.495 1.00 0.00 C ATOM 96 OG SER A 6 -6.726 -5.920 6.822 1.00 0.00 O ATOM 0 H SER A 6 -9.750 -3.848 8.844 1.00 0.00 H new ATOM 0 HA SER A 6 -7.486 -3.565 6.964 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.833 -5.790 8.561 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.742 -6.244 7.133 1.00 0.00 H new ATOM 0 HG SER A 6 -6.506 -6.861 6.983 1.00 0.00 H new ATOM 102 N ILE A 7 -9.047 -4.307 4.995 1.00 0.00 N ATOM 103 CA ILE A 7 -9.815 -4.081 3.772 1.00 0.00 C ATOM 104 C ILE A 7 -8.851 -3.858 2.616 1.00 0.00 C ATOM 105 O ILE A 7 -7.645 -3.651 2.800 1.00 0.00 O ATOM 106 CB ILE A 7 -10.856 -2.888 3.851 1.00 0.00 C ATOM 107 CG1 ILE A 7 -12.319 -3.329 4.176 1.00 0.00 C ATOM 108 CG2 ILE A 7 -10.903 -2.018 2.552 1.00 0.00 C ATOM 109 CD1 ILE A 7 -13.059 -4.083 3.050 1.00 0.00 C ATOM 0 H ILE A 7 -8.154 -4.765 4.812 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.419 -4.976 3.620 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.473 -2.296 4.682 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.299 -3.965 5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.897 -2.442 4.434 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.636 -1.220 2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.920 -1.583 2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.186 -2.643 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.064 -4.340 3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.122 -3.447 2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.514 -4.994 2.803 1.00 0.00 H new ATOM 121 N GLU A 8 -9.365 -3.959 1.408 1.00 0.00 N ATOM 122 CA GLU A 8 -8.666 -3.566 0.186 1.00 0.00 C ATOM 123 C GLU A 8 -7.767 -2.364 0.401 1.00 0.00 C ATOM 124 O GLU A 8 -8.156 -1.203 0.227 1.00 0.00 O ATOM 125 CB GLU A 8 -9.728 -3.273 -0.909 1.00 0.00 C ATOM 126 CG GLU A 8 -9.580 -4.018 -2.277 1.00 0.00 C ATOM 127 CD GLU A 8 -9.702 -5.544 -2.295 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.634 -6.138 -2.019 1.00 0.00 O ATOM 129 OE2 GLU A 8 -10.747 -6.126 -2.556 1.00 0.00 O ATOM 0 H GLU A 8 -10.302 -4.324 1.236 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.014 -4.382 -0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.709 -3.514 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.720 -2.201 -1.107 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.333 -3.617 -2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.606 -3.758 -2.692 1.00 0.00 H new ATOM 136 N GLN A 9 -6.545 -2.633 0.822 1.00 0.00 N ATOM 137 CA GLN A 9 -5.615 -1.603 1.272 1.00 0.00 C ATOM 138 C GLN A 9 -4.860 -0.943 0.140 1.00 0.00 C ATOM 139 O GLN A 9 -4.855 -1.383 -1.016 1.00 0.00 O ATOM 140 CB GLN A 9 -4.618 -2.256 2.266 1.00 0.00 C ATOM 141 CG GLN A 9 -3.538 -3.197 1.637 1.00 0.00 C ATOM 142 CD GLN A 9 -3.505 -4.676 2.044 1.00 0.00 C ATOM 143 OE1 GLN A 9 -2.994 -5.030 3.095 1.00 0.00 O ATOM 144 NE2 GLN A 9 -4.006 -5.584 1.247 1.00 0.00 N ATOM 0 H GLN A 9 -6.163 -3.578 0.863 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.193 -0.812 1.749 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.107 -1.462 2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.188 -2.828 2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.659 -3.157 0.554 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.560 -2.772 1.864 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.437 -5.307 0.365 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.966 -6.569 1.508 1.00 0.00 H new ATOM 153 N ALA A 10 -4.168 0.132 0.476 1.00 0.00 N ATOM 154 CA ALA A 10 -3.219 0.789 -0.433 1.00 0.00 C ATOM 155 C ALA A 10 -2.131 1.449 0.384 1.00 0.00 C ATOM 156 O ALA A 10 -2.458 2.267 1.285 1.00 0.00 O ATOM 157 CB ALA A 10 -3.992 1.798 -1.302 1.00 0.00 C ATOM 0 H ALA A 10 -4.242 0.582 1.388 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.740 0.069 -1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.302 2.295 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.755 1.273 -1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.468 2.541 -0.661 1.00 0.00 H new ATOM 163 N CYS A 11 -0.861 1.189 0.156 1.00 0.00 N ATOM 164 CA CYS A 11 0.204 1.613 1.060 1.00 0.00 C ATOM 165 C CYS A 11 0.278 3.118 1.187 1.00 0.00 C ATOM 166 O CYS A 11 -0.427 3.870 0.503 1.00 0.00 O ATOM 167 CB CYS A 11 1.533 1.010 0.554 1.00 0.00 C ATOM 168 SG CYS A 11 1.998 1.772 -1.016 1.00 0.00 S ATOM 0 H CYS A 11 -0.530 0.677 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.005 1.247 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.319 1.170 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.428 -0.068 0.428 1.00 0.00 H new ATOM 173 N ASP A 12 1.155 3.578 2.063 1.00 0.00 N ATOM 174 CA ASP A 12 1.377 5.009 2.252 1.00 0.00 C ATOM 175 C ASP A 12 1.781 5.681 0.959 1.00 0.00 C ATOM 176 O ASP A 12 1.294 6.767 0.620 1.00 0.00 O ATOM 177 CB ASP A 12 2.424 5.249 3.373 1.00 0.00 C ATOM 178 CG ASP A 12 2.456 6.653 3.993 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.696 7.664 3.348 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.197 6.647 5.224 1.00 0.00 O ATOM 0 H ASP A 12 1.729 2.982 2.659 1.00 0.00 H new ATOM 0 HA ASP A 12 0.437 5.463 2.565 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.241 4.528 4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.413 5.032 2.968 1.00 0.00 H new ATOM 185 N ILE A 13 2.698 5.073 0.228 1.00 0.00 N ATOM 186 CA ILE A 13 3.304 5.696 -0.948 1.00 0.00 C ATOM 187 C ILE A 13 2.313 6.014 -2.046 1.00 0.00 C ATOM 188 O ILE A 13 2.502 6.960 -2.820 1.00 0.00 O ATOM 189 CB ILE A 13 4.486 4.808 -1.522 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.863 5.077 -0.834 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.673 4.977 -3.061 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.219 6.576 -0.718 1.00 0.00 C ATOM 0 H ILE A 13 3.047 4.135 0.427 1.00 0.00 H new ATOM 0 HA ILE A 13 3.702 6.649 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 13 4.175 3.788 -1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.853 4.637 0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.646 4.570 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.495 4.346 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.757 4.684 -3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.898 6.019 -3.288 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.188 6.683 -0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.263 7.018 -1.714 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.458 7.086 -0.128 1.00 0.00 H new ATOM 204 N CYS A 14 1.289 5.193 -2.178 1.00 0.00 N ATOM 205 CA CYS A 14 0.259 5.409 -3.190 1.00 0.00 C ATOM 206 C CYS A 14 -0.675 6.518 -2.752 1.00 0.00 C ATOM 207 O CYS A 14 -1.189 7.305 -3.556 1.00 0.00 O ATOM 208 CB CYS A 14 -0.442 4.066 -3.477 1.00 0.00 C ATOM 209 SG CYS A 14 0.628 3.000 -4.483 1.00 0.00 S ATOM 0 H CYS A 14 1.143 4.367 -1.598 1.00 0.00 H new ATOM 0 HA CYS A 14 0.692 5.748 -4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.685 3.567 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.383 4.243 -3.997 1.00 0.00 H new ATOM 214 N ARG A 15 -0.879 6.623 -1.452 1.00 0.00 N ATOM 215 CA ARG A 15 -1.604 7.761 -0.885 1.00 0.00 C ATOM 216 C ARG A 15 -1.055 9.069 -1.403 1.00 0.00 C ATOM 217 O ARG A 15 -1.694 9.833 -2.148 1.00 0.00 O ATOM 218 CB ARG A 15 -1.540 7.673 0.664 1.00 0.00 C ATOM 219 CG ARG A 15 -0.933 8.901 1.393 1.00 0.00 C ATOM 220 CD ARG A 15 -0.369 8.543 2.775 1.00 0.00 C ATOM 221 NE ARG A 15 -1.499 8.486 3.738 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.930 9.498 4.479 1.00 0.00 C ATOM 223 NH1 ARG A 15 -1.416 10.692 4.462 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.924 9.277 5.265 1.00 0.00 N ATOM 0 H ARG A 15 -0.557 5.941 -0.766 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.648 7.724 -1.195 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.551 7.515 1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.958 6.792 0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.140 9.328 0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.699 9.669 1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.147 7.584 2.738 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.363 9.287 3.091 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.984 7.594 3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.627 10.899 3.849 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.801 11.422 5.061 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.350 8.351 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.287 10.028 5.852 1.00 0.00 H new ATOM 238 N LEU A 16 0.198 9.340 -1.089 1.00 0.00 N ATOM 239 CA LEU A 16 0.837 10.640 -1.272 1.00 0.00 C ATOM 240 C LEU A 16 0.964 10.971 -2.740 1.00 0.00 C ATOM 241 O LEU A 16 0.587 12.047 -3.221 1.00 0.00 O ATOM 242 CB LEU A 16 2.241 10.652 -0.592 1.00 0.00 C ATOM 243 CG LEU A 16 2.295 10.690 0.956 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.734 10.824 1.495 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.448 11.861 1.483 1.00 0.00 C ATOM 0 H LEU A 16 0.823 8.642 -0.686 1.00 0.00 H new ATOM 0 HA LEU A 16 0.212 11.399 -0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.781 9.765 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.787 11.517 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 16 1.894 9.740 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.714 10.846 2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.329 9.974 1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.178 11.747 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.491 11.880 2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.838 12.799 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.414 11.735 1.163 1.00 0.00 H new ATOM 257 N LYS A 17 1.537 10.031 -3.478 1.00 0.00 N ATOM 258 CA LYS A 17 1.884 10.254 -4.878 1.00 0.00 C ATOM 259 C LYS A 17 0.660 10.219 -5.766 1.00 0.00 C ATOM 260 O LYS A 17 0.687 10.656 -6.923 1.00 0.00 O ATOM 261 CB LYS A 17 2.922 9.191 -5.328 1.00 0.00 C ATOM 262 CG LYS A 17 4.257 9.252 -4.542 1.00 0.00 C ATOM 263 CD LYS A 17 5.399 9.968 -5.271 1.00 0.00 C ATOM 264 CE LYS A 17 6.277 10.697 -4.246 1.00 0.00 C ATOM 265 NZ LYS A 17 5.646 11.980 -3.886 1.00 0.00 N ATOM 0 H LYS A 17 1.773 9.102 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 17 2.321 11.248 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.487 8.199 -5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.129 9.325 -6.390 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.080 9.755 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.573 8.235 -4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.996 9.248 -5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.996 10.679 -5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.406 10.080 -3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.270 10.871 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.078 12.347 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.787 12.664 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.627 11.835 -3.734 1.00 0.00 H new ATOM 279 N LYS A 18 -0.416 9.660 -5.246 1.00 0.00 N ATOM 280 CA LYS A 18 -1.614 9.420 -6.048 1.00 0.00 C ATOM 281 C LYS A 18 -1.285 8.473 -7.191 1.00 0.00 C ATOM 282 O LYS A 18 -1.238 8.817 -8.378 1.00 0.00 O ATOM 283 CB LYS A 18 -2.235 10.733 -6.592 1.00 0.00 C ATOM 284 CG LYS A 18 -3.085 11.469 -5.518 1.00 0.00 C ATOM 285 CD LYS A 18 -2.882 12.983 -5.450 1.00 0.00 C ATOM 286 CE LYS A 18 -3.667 13.655 -6.585 1.00 0.00 C ATOM 287 NZ LYS A 18 -4.990 13.016 -6.707 1.00 0.00 N ATOM 0 H LYS A 18 -0.491 9.362 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.361 8.964 -5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.440 11.393 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.860 10.507 -7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.139 11.268 -5.712 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.854 11.044 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.219 13.363 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.822 13.223 -5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.782 14.720 -6.382 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.120 13.566 -7.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.652 13.673 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.907 12.151 -7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.346 12.772 -5.761 1.00 0.00 H new ATOM 301 N LEU A 19 -1.081 7.223 -6.820 1.00 0.00 N ATOM 302 CA LEU A 19 -0.605 6.176 -7.714 1.00 0.00 C ATOM 303 C LEU A 19 -1.556 4.994 -7.688 1.00 0.00 C ATOM 304 O LEU A 19 -2.481 4.908 -6.871 1.00 0.00 O ATOM 305 CB LEU A 19 0.828 5.726 -7.315 1.00 0.00 C ATOM 306 CG LEU A 19 2.071 6.328 -8.024 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.779 7.756 -8.508 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.318 6.337 -7.124 1.00 0.00 C ATOM 0 H LEU A 19 -1.244 6.897 -5.868 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.569 6.575 -8.728 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.941 5.921 -6.248 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.874 4.645 -7.448 1.00 0.00 H new ATOM 0 HG LEU A 19 2.282 5.684 -8.878 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.662 8.160 -9.002 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.946 7.739 -9.211 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.521 8.384 -7.655 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.157 6.768 -7.670 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.120 6.933 -6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.562 5.316 -6.830 1.00 0.00 H new ATOM 320 N LYS A 20 -1.317 4.045 -8.574 1.00 0.00 N ATOM 321 CA LYS A 20 -2.035 2.773 -8.567 1.00 0.00 C ATOM 322 C LYS A 20 -1.342 1.766 -7.677 1.00 0.00 C ATOM 323 O LYS A 20 -0.113 1.798 -7.505 1.00 0.00 O ATOM 324 CB LYS A 20 -2.153 2.241 -10.022 1.00 0.00 C ATOM 325 CG LYS A 20 -2.152 3.363 -11.091 1.00 0.00 C ATOM 326 CD LYS A 20 -1.671 2.930 -12.479 1.00 0.00 C ATOM 327 CE LYS A 20 -2.868 2.427 -13.298 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.965 0.961 -13.174 1.00 0.00 N ATOM 0 H LYS A 20 -0.624 4.128 -9.318 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.035 2.930 -8.163 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.325 1.560 -10.220 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.071 1.661 -10.115 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.163 3.761 -11.180 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.519 4.178 -10.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.194 3.767 -12.988 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.922 2.143 -12.388 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.787 2.894 -12.944 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.750 2.707 -14.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.776 0.619 -13.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.092 0.524 -13.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.096 0.705 -12.175 1.00 0.00 H new ATOM 342 N CYS A 21 -2.099 0.839 -7.117 1.00 0.00 N ATOM 343 CA CYS A 21 -1.564 -0.080 -6.111 1.00 0.00 C ATOM 344 C CYS A 21 -2.002 -1.510 -6.327 1.00 0.00 C ATOM 345 O CYS A 21 -2.897 -2.029 -5.640 1.00 0.00 O ATOM 346 CB CYS A 21 -1.981 0.448 -4.719 1.00 0.00 C ATOM 347 SG CYS A 21 -0.838 -0.117 -3.439 1.00 0.00 S ATOM 0 H CYS A 21 -3.085 0.698 -7.337 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.477 -0.107 -6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.006 1.538 -4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.990 0.108 -4.485 1.00 0.00 H new ATOM 352 N SER A 22 -1.380 -2.196 -7.267 1.00 0.00 N ATOM 353 CA SER A 22 -1.529 -3.638 -7.449 1.00 0.00 C ATOM 354 C SER A 22 -1.465 -4.448 -6.168 1.00 0.00 C ATOM 355 O SER A 22 -1.901 -5.618 -6.148 1.00 0.00 O ATOM 356 CB SER A 22 -0.470 -4.155 -8.464 1.00 0.00 C ATOM 357 OG SER A 22 0.839 -3.633 -8.220 1.00 0.00 O ATOM 0 H SER A 22 -0.745 -1.765 -7.939 1.00 0.00 H new ATOM 0 HA SER A 22 -2.537 -3.785 -7.836 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.435 -5.244 -8.421 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.780 -3.885 -9.474 1.00 0.00 H new ATOM 0 HG SER A 22 1.463 -3.992 -8.885 1.00 0.00 H new ATOM 363 N LYS A 23 -0.914 -3.917 -5.094 1.00 0.00 N ATOM 364 CA LYS A 23 -0.893 -4.560 -3.782 1.00 0.00 C ATOM 365 C LYS A 23 0.136 -5.661 -3.642 1.00 0.00 C ATOM 366 O LYS A 23 0.238 -6.263 -2.547 1.00 0.00 O ATOM 367 CB LYS A 23 -2.318 -5.106 -3.472 1.00 0.00 C ATOM 368 CG LYS A 23 -3.369 -3.976 -3.306 1.00 0.00 C ATOM 369 CD LYS A 23 -4.469 -3.959 -4.371 1.00 0.00 C ATOM 370 CE LYS A 23 -5.287 -2.668 -4.236 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.724 -2.997 -4.249 1.00 0.00 N ATOM 0 H LYS A 23 -0.456 -3.006 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.596 -3.800 -3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.630 -5.772 -4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.284 -5.702 -2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.834 -4.073 -2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.854 -3.015 -3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.028 -4.021 -5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.117 -4.828 -4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.028 -2.155 -3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.051 -1.987 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.243 -2.308 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.079 -2.964 -5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.865 -3.952 -3.862 1.00 0.00 H new ATOM 385 N GLU A 24 0.877 -5.992 -4.680 1.00 0.00 N ATOM 386 CA GLU A 24 2.015 -6.898 -4.547 1.00 0.00 C ATOM 387 C GLU A 24 2.834 -6.539 -3.322 1.00 0.00 C ATOM 388 O GLU A 24 2.907 -5.378 -2.913 1.00 0.00 O ATOM 389 CB GLU A 24 2.919 -6.885 -5.811 1.00 0.00 C ATOM 390 CG GLU A 24 3.092 -5.538 -6.586 1.00 0.00 C ATOM 391 CD GLU A 24 4.038 -5.514 -7.788 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.217 -6.165 -7.568 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.787 -5.009 -8.762 1.00 0.00 O ATOM 0 H GLU A 24 0.717 -5.651 -5.628 1.00 0.00 H new ATOM 0 HA GLU A 24 1.616 -7.906 -4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.910 -7.227 -5.514 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.524 -7.622 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.107 -5.223 -6.931 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.437 -4.787 -5.876 1.00 0.00 H new ATOM 400 N LYS A 25 3.505 -7.535 -2.778 1.00 0.00 N ATOM 401 CA LYS A 25 4.139 -7.415 -1.469 1.00 0.00 C ATOM 402 C LYS A 25 5.522 -8.021 -1.452 1.00 0.00 C ATOM 403 O LYS A 25 5.848 -8.920 -2.247 1.00 0.00 O ATOM 404 CB LYS A 25 3.229 -8.108 -0.412 1.00 0.00 C ATOM 405 CG LYS A 25 1.821 -7.472 -0.283 1.00 0.00 C ATOM 406 CD LYS A 25 0.682 -8.482 -0.103 1.00 0.00 C ATOM 407 CE LYS A 25 -0.661 -7.814 -0.425 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.332 -8.558 -1.506 1.00 0.00 N ATOM 0 H LYS A 25 3.629 -8.445 -3.222 1.00 0.00 H new ATOM 0 HA LYS A 25 4.256 -6.357 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.119 -9.160 -0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.724 -8.072 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.821 -6.788 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.623 -6.875 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.838 -9.340 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.675 -8.858 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.292 -7.794 0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.502 -6.779 -0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.342 -8.312 -1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.901 -8.308 -2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.227 -9.580 -1.342 1.00 0.00 H new ATOM 422 N PRO A 26 6.356 -7.550 -0.547 1.00 0.00 N ATOM 423 CA PRO A 26 6.098 -6.412 0.444 1.00 0.00 C ATOM 424 C PRO A 26 5.888 -5.041 -0.165 1.00 0.00 C ATOM 425 O PRO A 26 5.111 -4.225 0.359 1.00 0.00 O ATOM 426 CB PRO A 26 7.333 -6.336 1.335 1.00 0.00 C ATOM 427 CG PRO A 26 8.425 -6.823 0.362 1.00 0.00 C ATOM 428 CD PRO A 26 7.742 -8.029 -0.300 1.00 0.00 C ATOM 0 HA PRO A 26 5.167 -6.647 0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.521 -5.324 1.694 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.248 -6.975 2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.696 -6.057 -0.365 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.340 -7.106 0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.240 -8.313 -1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.755 -8.904 0.350 1.00 0.00 H new ATOM 436 N LYS A 27 6.604 -4.725 -1.224 1.00 0.00 N ATOM 437 CA LYS A 27 6.394 -3.484 -1.963 1.00 0.00 C ATOM 438 C LYS A 27 5.675 -3.750 -3.263 1.00 0.00 C ATOM 439 O LYS A 27 5.956 -4.732 -3.969 1.00 0.00 O ATOM 440 CB LYS A 27 7.764 -2.793 -2.215 1.00 0.00 C ATOM 441 CG LYS A 27 8.982 -3.711 -1.947 1.00 0.00 C ATOM 442 CD LYS A 27 10.298 -2.982 -1.658 1.00 0.00 C ATOM 443 CE LYS A 27 11.336 -3.373 -2.719 1.00 0.00 C ATOM 444 NZ LYS A 27 12.395 -2.350 -2.772 1.00 0.00 N ATOM 0 H LYS A 27 7.347 -5.314 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 27 5.766 -2.818 -1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.802 -2.446 -3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.838 -1.911 -1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.750 -4.357 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.126 -4.358 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.140 -1.904 -1.667 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.661 -3.242 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.767 -4.345 -2.480 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.857 -3.467 -3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.098 -2.615 -3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.977 -1.430 -3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.858 -2.281 -1.843 1.00 0.00 H new ATOM 458 N CYS A 28 4.715 -2.906 -3.593 1.00 0.00 N ATOM 459 CA CYS A 28 4.070 -2.954 -4.897 1.00 0.00 C ATOM 460 C CYS A 28 5.090 -2.826 -6.005 1.00 0.00 C ATOM 461 O CYS A 28 6.309 -2.778 -5.787 1.00 0.00 O ATOM 462 CB CYS A 28 3.000 -1.835 -5.006 1.00 0.00 C ATOM 463 SG CYS A 28 3.469 -0.225 -4.335 1.00 0.00 S ATOM 0 H CYS A 28 4.362 -2.175 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 28 3.576 -3.920 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.742 -1.707 -6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.098 -2.171 -4.495 1.00 0.00 H new ATOM 468 N ALA A 29 4.598 -2.723 -7.227 1.00 0.00 N ATOM 469 CA ALA A 29 5.437 -2.381 -8.372 1.00 0.00 C ATOM 470 C ALA A 29 6.072 -1.020 -8.151 1.00 0.00 C ATOM 471 O ALA A 29 7.247 -0.776 -8.441 1.00 0.00 O ATOM 472 CB ALA A 29 4.543 -2.400 -9.622 1.00 0.00 C ATOM 0 H ALA A 29 3.615 -2.872 -7.457 1.00 0.00 H new ATOM 0 HA ALA A 29 6.249 -3.096 -8.500 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.139 -2.148 -10.499 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.114 -3.394 -9.748 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.741 -1.671 -9.507 1.00 0.00 H new ATOM 478 N LYS A 30 5.269 -0.090 -7.664 1.00 0.00 N ATOM 479 CA LYS A 30 5.679 1.283 -7.372 1.00 0.00 C ATOM 480 C LYS A 30 6.963 1.416 -6.573 1.00 0.00 C ATOM 481 O LYS A 30 7.978 1.942 -7.046 1.00 0.00 O ATOM 482 CB LYS A 30 4.535 1.979 -6.564 1.00 0.00 C ATOM 483 CG LYS A 30 4.276 3.457 -6.941 1.00 0.00 C ATOM 484 CD LYS A 30 4.947 3.945 -8.225 1.00 0.00 C ATOM 485 CE LYS A 30 3.918 3.981 -9.367 1.00 0.00 C ATOM 486 NZ LYS A 30 4.277 2.958 -10.366 1.00 0.00 N ATOM 0 H LYS A 30 4.287 -0.268 -7.453 1.00 0.00 H new ATOM 0 HA LYS A 30 5.869 1.749 -8.339 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.613 1.416 -6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.777 1.927 -5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.200 3.604 -7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.611 4.086 -6.117 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.369 4.938 -8.071 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.774 3.285 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.917 3.793 -8.978 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.901 4.969 -9.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.586 2.974 -11.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.226 3.158 -10.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.272 2.019 -9.919 1.00 0.00 H new ATOM 500 N CYS A 31 6.899 1.033 -5.309 1.00 0.00 N ATOM 501 CA CYS A 31 7.995 1.245 -4.368 1.00 0.00 C ATOM 502 C CYS A 31 9.238 0.514 -4.825 1.00 0.00 C ATOM 503 O CYS A 31 10.355 1.043 -4.760 1.00 0.00 O ATOM 504 CB CYS A 31 7.532 0.850 -2.946 1.00 0.00 C ATOM 505 SG CYS A 31 6.089 1.812 -2.439 1.00 0.00 S ATOM 0 H CYS A 31 6.088 0.566 -4.903 1.00 0.00 H new ATOM 0 HA CYS A 31 8.267 2.300 -4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.291 -0.213 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.346 1.009 -2.238 1.00 0.00 H new ATOM 510 N LEU A 32 9.055 -0.682 -5.348 1.00 0.00 N ATOM 511 CA LEU A 32 10.183 -1.465 -5.862 1.00 0.00 C ATOM 512 C LEU A 32 10.896 -0.699 -6.962 1.00 0.00 C ATOM 513 O LEU A 32 12.128 -0.696 -7.074 1.00 0.00 O ATOM 514 CB LEU A 32 9.696 -2.860 -6.343 1.00 0.00 C ATOM 515 CG LEU A 32 10.727 -3.822 -6.993 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.813 -3.660 -8.519 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.114 -3.615 -6.371 1.00 0.00 C ATOM 0 H LEU A 32 8.147 -1.138 -5.432 1.00 0.00 H new ATOM 0 HA LEU A 32 10.902 -1.630 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.260 -3.372 -5.486 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.892 -2.701 -7.062 1.00 0.00 H new ATOM 0 HG LEU A 32 10.378 -4.835 -6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.549 -4.358 -8.918 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.839 -3.867 -8.962 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.112 -2.640 -8.760 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.827 -4.296 -6.836 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.436 -2.586 -6.534 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.066 -3.815 -5.301 1.00 0.00 H new ATOM 529 N LYS A 33 10.114 0.017 -7.747 1.00 0.00 N ATOM 530 CA LYS A 33 10.632 0.716 -8.923 1.00 0.00 C ATOM 531 C LYS A 33 11.490 1.899 -8.520 1.00 0.00 C ATOM 532 O LYS A 33 12.419 2.311 -9.226 1.00 0.00 O ATOM 533 CB LYS A 33 9.461 1.184 -9.831 1.00 0.00 C ATOM 534 CG LYS A 33 8.760 0.038 -10.603 1.00 0.00 C ATOM 535 CD LYS A 33 9.558 -0.574 -11.757 1.00 0.00 C ATOM 536 CE LYS A 33 9.427 -2.103 -11.702 1.00 0.00 C ATOM 537 NZ LYS A 33 10.424 -2.715 -12.598 1.00 0.00 N ATOM 0 H LYS A 33 9.112 0.134 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 33 11.257 0.020 -9.483 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.722 1.698 -9.216 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.841 1.912 -10.548 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.515 -0.754 -9.896 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.817 0.415 -10.998 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.188 -0.199 -12.711 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.606 -0.283 -11.685 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.576 -2.455 -10.681 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.422 -2.403 -11.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.335 -3.751 -12.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.262 -2.389 -13.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.380 -2.438 -12.295 1.00 0.00 H new ATOM 551 N ASN A 34 11.160 2.482 -7.384 1.00 0.00 N ATOM 552 CA ASN A 34 11.812 3.698 -6.910 1.00 0.00 C ATOM 553 C ASN A 34 12.556 3.471 -5.615 1.00 0.00 C ATOM 554 O ASN A 34 13.079 4.427 -5.009 1.00 0.00 O ATOM 555 CB ASN A 34 10.739 4.815 -6.732 1.00 0.00 C ATOM 556 CG ASN A 34 10.444 5.700 -7.948 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.075 6.720 -8.184 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.468 5.362 -8.748 1.00 0.00 N ATOM 0 H ASN A 34 10.433 2.130 -6.760 1.00 0.00 H new ATOM 0 HA ASN A 34 12.549 4.005 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.807 4.342 -6.424 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.055 5.460 -5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.244 5.946 -9.554 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.930 4.514 -8.567 1.00 0.00 H new ATOM 565 N ASN A 35 12.658 2.234 -5.168 1.00 0.00 N ATOM 566 CA ASN A 35 13.205 1.937 -3.844 1.00 0.00 C ATOM 567 C ASN A 35 12.559 2.794 -2.781 1.00 0.00 C ATOM 568 O ASN A 35 13.087 3.843 -2.382 1.00 0.00 O ATOM 569 CB ASN A 35 14.745 2.166 -3.869 1.00 0.00 C ATOM 570 CG ASN A 35 15.476 2.315 -2.529 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.896 1.868 -1.450 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.567 2.856 -2.440 1.00 0.00 N flip ATOM 0 H ASN A 35 12.370 1.412 -5.699 1.00 0.00 H new ATOM 0 HA ASN A 35 12.992 0.897 -3.598 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.197 1.331 -4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.939 3.064 -4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.031 3.210 -3.277 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.015 2.954 -1.529 1.00 0.00 H new ATOM 579 N TRP A 36 11.425 2.355 -2.274 1.00 0.00 N ATOM 580 CA TRP A 36 10.619 3.132 -1.334 1.00 0.00 C ATOM 581 C TRP A 36 10.251 2.298 -0.129 1.00 0.00 C ATOM 582 O TRP A 36 10.555 1.100 -0.044 1.00 0.00 O ATOM 583 CB TRP A 36 9.332 3.602 -2.068 1.00 0.00 C ATOM 584 CG TRP A 36 9.522 4.803 -3.000 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.602 5.710 -2.969 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.695 5.233 -4.016 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.457 6.720 -3.940 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.265 6.403 -4.575 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.496 4.688 -4.544 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.610 7.069 -5.634 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.899 5.334 -5.626 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.434 6.519 -6.152 1.00 0.00 C ATOM 0 H TRP A 36 11.028 1.443 -2.500 1.00 0.00 H new ATOM 0 HA TRP A 36 11.191 3.991 -0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.938 2.768 -2.649 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.578 3.855 -1.322 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.436 5.639 -2.286 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.083 7.502 -4.132 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.058 3.797 -4.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.011 7.987 -6.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.007 4.914 -6.067 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.930 7.014 -6.969 1.00 0.00 H new ATOM 603 N GLU A 37 9.571 2.914 0.818 1.00 0.00 N ATOM 604 CA GLU A 37 9.140 2.228 2.033 1.00 0.00 C ATOM 605 C GLU A 37 7.652 1.967 2.004 1.00 0.00 C ATOM 606 O GLU A 37 6.876 2.542 2.776 1.00 0.00 O ATOM 607 CB GLU A 37 9.545 3.105 3.251 1.00 0.00 C ATOM 608 CG GLU A 37 9.736 2.380 4.624 1.00 0.00 C ATOM 609 CD GLU A 37 11.151 1.984 5.050 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.881 1.482 4.355 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.442 2.291 6.345 1.00 0.00 O ATOM 0 H GLU A 37 9.300 3.896 0.774 1.00 0.00 H new ATOM 0 HA GLU A 37 9.625 1.255 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.477 3.614 3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.785 3.876 3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.325 3.026 5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.129 1.475 4.608 1.00 0.00 H new ATOM 618 N CYS A 38 7.229 1.128 1.078 1.00 0.00 N ATOM 619 CA CYS A 38 5.861 0.624 1.003 1.00 0.00 C ATOM 620 C CYS A 38 5.289 0.338 2.373 1.00 0.00 C ATOM 621 O CYS A 38 5.498 -0.724 2.973 1.00 0.00 O ATOM 622 CB CYS A 38 5.841 -0.619 0.091 1.00 0.00 C ATOM 623 SG CYS A 38 4.126 -1.074 -0.284 1.00 0.00 S ATOM 0 H CYS A 38 7.834 0.768 0.340 1.00 0.00 H new ATOM 0 HA CYS A 38 5.217 1.391 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.383 -0.414 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.349 -1.450 0.581 1.00 0.00 H new ATOM 628 N ARG A 39 4.571 1.310 2.907 1.00 0.00 N ATOM 629 CA ARG A 39 4.090 1.264 4.285 1.00 0.00 C ATOM 630 C ARG A 39 2.594 1.076 4.367 1.00 0.00 C ATOM 631 O ARG A 39 1.839 1.969 4.771 1.00 0.00 O ATOM 632 CB ARG A 39 4.520 2.567 5.018 1.00 0.00 C ATOM 633 CG ARG A 39 3.970 2.714 6.461 1.00 0.00 C ATOM 634 CD ARG A 39 4.714 3.782 7.274 1.00 0.00 C ATOM 635 NE ARG A 39 5.254 3.142 8.500 1.00 0.00 N ATOM 636 CZ ARG A 39 6.166 3.668 9.307 1.00 0.00 C ATOM 637 NH1 ARG A 39 6.715 4.834 9.132 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.527 2.974 10.328 1.00 0.00 N ATOM 0 H ARG A 39 4.303 2.155 2.402 1.00 0.00 H new ATOM 0 HA ARG A 39 4.538 0.398 4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.609 2.605 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.191 3.424 4.430 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.911 2.969 6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.046 1.755 6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.522 4.214 6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.040 4.597 7.537 1.00 0.00 H new ATOM 0 HE ARG A 39 4.893 2.219 8.742 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.449 5.408 8.332 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.411 5.175 9.795 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.115 2.056 10.492 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.226 3.342 10.974 1.00 0.00 H new ATOM 652 N TYR A 40 2.138 -0.113 4.011 1.00 0.00 N ATOM 653 CA TYR A 40 0.754 -0.522 4.258 1.00 0.00 C ATOM 654 C TYR A 40 0.732 -1.668 5.252 1.00 0.00 C ATOM 655 O TYR A 40 0.147 -2.734 5.025 1.00 0.00 O ATOM 656 CB TYR A 40 0.000 -0.986 2.980 1.00 0.00 C ATOM 657 CG TYR A 40 0.737 -1.862 1.960 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.795 -2.707 2.330 1.00 0.00 C ATOM 659 CD2 TYR A 40 0.212 -1.967 0.662 1.00 0.00 C ATOM 660 CE1 TYR A 40 2.318 -3.631 1.421 1.00 0.00 C ATOM 661 CE2 TYR A 40 0.741 -2.894 -0.243 1.00 0.00 C ATOM 662 CZ TYR A 40 1.976 -3.469 0.066 1.00 0.00 C ATOM 663 OH TYR A 40 2.836 -3.859 -0.918 1.00 0.00 O ATOM 0 H TYR A 40 2.706 -0.821 3.546 1.00 0.00 H new ATOM 0 HA TYR A 40 0.245 0.362 4.641 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -0.888 -1.531 3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.345 -0.093 2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.208 -2.643 3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.605 -1.328 0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.959 -4.437 1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.213 -3.156 -1.148 1.00 0.00 H new ATOM 0 HH TYR A 40 2.349 -4.380 -1.590 1.00 0.00 H new ATOM 673 N SER A 41 1.360 -1.446 6.394 1.00 0.00 N ATOM 674 CA SER A 41 1.581 -2.496 7.384 1.00 0.00 C ATOM 675 C SER A 41 0.729 -2.287 8.616 1.00 0.00 C ATOM 676 O SER A 41 0.187 -1.211 8.865 1.00 0.00 O ATOM 677 CB SER A 41 3.085 -2.594 7.749 1.00 0.00 C ATOM 678 OG SER A 41 3.918 -1.802 6.896 1.00 0.00 O ATOM 0 H SER A 41 1.732 -0.536 6.664 1.00 0.00 H new ATOM 0 HA SER A 41 1.277 -3.444 6.940 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.224 -2.276 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.401 -3.636 7.691 1.00 0.00 H new ATOM 0 HG SER A 41 4.854 -1.899 7.171 1.00 0.00 H new ATOM 684 N PRO A 42 0.604 -3.333 9.410 1.00 0.00 N ATOM 685 CA PRO A 42 -0.164 -3.389 10.737 1.00 0.00 C ATOM 686 C PRO A 42 0.627 -2.915 11.934 1.00 0.00 C ATOM 687 O PRO A 42 1.178 -1.790 11.906 1.00 0.00 O ATOM 688 CB PRO A 42 -0.550 -4.852 10.895 1.00 0.00 C ATOM 689 CG PRO A 42 0.735 -5.534 10.389 1.00 0.00 C ATOM 690 CD PRO A 42 1.167 -4.686 9.189 1.00 0.00 C ATOM 0 HA PRO A 42 -1.017 -2.712 10.703 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.778 -5.112 11.929 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.423 -5.118 10.299 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.505 -5.553 11.160 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.549 -6.568 10.099 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.254 -4.647 9.112 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.796 -5.114 8.257 1.00 0.00 H new ATOM 698 N LYS A 43 0.750 -3.699 12.986 1.00 0.00 N ATOM 699 CA LYS A 43 1.636 -3.377 14.105 1.00 0.00 C ATOM 700 C LYS A 43 2.094 -4.633 14.806 1.00 0.00 C ATOM 701 O LYS A 43 1.970 -4.789 16.061 1.00 0.00 O ATOM 702 CB LYS A 43 0.905 -2.425 15.091 1.00 0.00 C ATOM 703 CG LYS A 43 -0.627 -2.649 15.147 1.00 0.00 C ATOM 704 CD LYS A 43 -1.390 -1.660 16.033 1.00 0.00 C ATOM 705 CE LYS A 43 -2.849 -2.118 16.164 1.00 0.00 C ATOM 706 NZ LYS A 43 -3.417 -2.338 14.823 1.00 0.00 N ATOM 707 OXT LYS A 43 2.610 -5.527 14.065 1.00 0.00 O ATOM 0 H LYS A 43 0.243 -4.577 13.097 1.00 0.00 H new ATOM 0 HA LYS A 43 2.523 -2.873 13.721 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.321 -2.561 16.090 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.103 -1.393 14.801 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.026 -2.590 14.134 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.819 -3.660 15.507 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.925 -1.602 17.017 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.348 -0.660 15.601 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.902 -3.037 16.748 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.431 -1.367 16.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.439 -2.147 14.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.958 -1.699 14.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.255 -3.324 14.535 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.447 0.913 -3.240 1.00 0.00 CD HETATM 723 CD CD A 45 3.861 0.643 -2.117 1.00 0.00 CD