USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 152:sc= -0.419 (180deg=-1.76!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -177:sc= 0.00195 (180deg=0.00088) 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= -0.0193 X(o=-0.019,f=-0.0023) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= -1.04! (180deg=-1.45!) 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+ 153:sc= -0.0307 (180deg=-0.248) USER MOD Single : A 33 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00964) USER MOD Single : A 34 ASN : amide:sc= -0.579 X(o=-0.58,f=-0.16) USER MOD Single : A 35 ASN : amide:sc= -0.601 K(o=-0.6,f=-3.7!) USER MOD Single : A 40 TYR OH : rot -141:sc= 1.27 USER MOD Single : A 41 SER OG : rot -52:sc= 0.444 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -23.744 10.056 5.965 1.00 0.00 N ATOM 2 CA MET A 1 -24.093 8.999 6.910 1.00 0.00 C ATOM 3 C MET A 1 -23.675 7.645 6.384 1.00 0.00 C ATOM 4 O MET A 1 -22.961 6.880 7.045 1.00 0.00 O ATOM 5 CB MET A 1 -25.618 9.033 7.201 1.00 0.00 C ATOM 6 CG MET A 1 -26.225 7.734 7.773 1.00 0.00 C ATOM 7 SD MET A 1 -25.702 7.518 9.483 1.00 0.00 S ATOM 8 CE MET A 1 -26.517 8.954 10.194 1.00 0.00 C ATOM 0 H1 MET A 1 -24.041 10.976 6.348 1.00 0.00 H new ATOM 0 H2 MET A 1 -22.715 10.060 5.813 1.00 0.00 H new ATOM 0 H3 MET A 1 -24.227 9.886 5.060 1.00 0.00 H new ATOM 0 HA MET A 1 -23.555 9.172 7.842 1.00 0.00 H new ATOM 0 HB2 MET A 1 -25.816 9.843 7.903 1.00 0.00 H new ATOM 0 HB3 MET A 1 -26.139 9.278 6.276 1.00 0.00 H new ATOM 0 HG2 MET A 1 -27.313 7.775 7.718 1.00 0.00 H new ATOM 0 HG3 MET A 1 -25.908 6.879 7.175 1.00 0.00 H new ATOM 0 HE1 MET A 1 -26.747 8.760 11.242 1.00 0.00 H new ATOM 0 HE2 MET A 1 -25.858 9.819 10.121 1.00 0.00 H new ATOM 0 HE3 MET A 1 -27.441 9.154 9.651 1.00 0.00 H new ATOM 20 N LYS A 2 -24.091 7.338 5.170 1.00 0.00 N ATOM 21 CA LYS A 2 -23.660 6.124 4.481 1.00 0.00 C ATOM 22 C LYS A 2 -22.400 6.376 3.685 1.00 0.00 C ATOM 23 O LYS A 2 -22.408 7.056 2.651 1.00 0.00 O ATOM 24 CB LYS A 2 -24.812 5.616 3.569 1.00 0.00 C ATOM 25 CG LYS A 2 -24.354 4.622 2.472 1.00 0.00 C ATOM 26 CD LYS A 2 -25.303 4.506 1.275 1.00 0.00 C ATOM 27 CE LYS A 2 -24.544 4.865 -0.010 1.00 0.00 C ATOM 28 NZ LYS A 2 -24.336 6.323 -0.064 1.00 0.00 N ATOM 0 H LYS A 2 -24.735 7.917 4.631 1.00 0.00 H new ATOM 0 HA LYS A 2 -23.428 5.354 5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -25.567 5.134 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.290 6.472 3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.372 4.928 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.236 3.636 2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -25.698 3.493 1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -26.155 5.173 1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.585 4.348 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -25.107 4.534 -0.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.867 6.574 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.255 6.807 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.739 6.618 0.735 1.00 0.00 H new ATOM 42 N LEU A 3 -21.292 5.839 4.161 1.00 0.00 N ATOM 43 CA LEU A 3 -19.992 6.056 3.531 1.00 0.00 C ATOM 44 C LEU A 3 -19.051 4.910 3.824 1.00 0.00 C ATOM 45 O LEU A 3 -17.940 5.091 4.339 1.00 0.00 O ATOM 46 CB LEU A 3 -19.382 7.411 3.991 1.00 0.00 C ATOM 47 CG LEU A 3 -17.946 7.765 3.519 1.00 0.00 C ATOM 48 CD1 LEU A 3 -17.667 7.129 2.150 1.00 0.00 C ATOM 49 CD2 LEU A 3 -17.702 9.281 3.444 1.00 0.00 C ATOM 0 H LEU A 3 -21.261 5.244 4.989 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.138 6.098 2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.048 8.207 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.388 7.426 5.081 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.261 7.362 4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.657 7.384 1.829 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.761 6.046 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.385 7.505 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.682 9.469 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.404 9.728 2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.847 9.722 4.430 1.00 0.00 H new ATOM 61 N LEU A 4 -19.493 3.704 3.524 1.00 0.00 N ATOM 62 CA LEU A 4 -18.700 2.496 3.758 1.00 0.00 C ATOM 63 C LEU A 4 -18.290 1.874 2.440 1.00 0.00 C ATOM 64 O LEU A 4 -17.867 2.587 1.512 1.00 0.00 O ATOM 65 CB LEU A 4 -19.487 1.514 4.673 1.00 0.00 C ATOM 66 CG LEU A 4 -18.672 0.544 5.571 1.00 0.00 C ATOM 67 CD1 LEU A 4 -18.291 1.235 6.887 1.00 0.00 C ATOM 68 CD2 LEU A 4 -19.424 -0.763 5.871 1.00 0.00 C ATOM 0 H LEU A 4 -20.409 3.526 3.112 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.780 2.753 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -20.133 2.106 5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -20.138 0.914 4.037 1.00 0.00 H new ATOM 0 HG LEU A 4 -17.773 0.280 5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -17.720 0.545 7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.686 2.116 6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.196 1.535 7.416 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.806 -1.402 6.502 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -20.357 -0.536 6.387 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.643 -1.279 4.936 1.00 0.00 H new ATOM 80 N SER A 5 -18.352 0.563 2.326 1.00 0.00 N ATOM 81 CA SER A 5 -18.165 -0.166 1.071 1.00 0.00 C ATOM 82 C SER A 5 -16.741 -0.655 0.944 1.00 0.00 C ATOM 83 O SER A 5 -16.460 -1.863 1.011 1.00 0.00 O ATOM 84 CB SER A 5 -18.592 0.662 -0.169 1.00 0.00 C ATOM 85 OG SER A 5 -19.001 -0.155 -1.271 1.00 0.00 O ATOM 0 H SER A 5 -18.539 -0.049 3.121 1.00 0.00 H new ATOM 0 HA SER A 5 -18.825 -1.033 1.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.411 1.326 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.761 1.294 -0.481 1.00 0.00 H new ATOM 0 HG SER A 5 -19.261 0.417 -2.023 1.00 0.00 H new ATOM 91 N SER A 6 -15.810 0.263 0.766 1.00 0.00 N ATOM 92 CA SER A 6 -14.420 -0.090 0.483 1.00 0.00 C ATOM 93 C SER A 6 -13.469 0.810 1.237 1.00 0.00 C ATOM 94 O SER A 6 -13.332 2.005 0.938 1.00 0.00 O ATOM 95 CB SER A 6 -14.145 -0.059 -1.042 1.00 0.00 C ATOM 96 OG SER A 6 -12.992 -0.820 -1.416 1.00 0.00 O ATOM 0 H SER A 6 -15.987 1.267 0.812 1.00 0.00 H new ATOM 0 HA SER A 6 -14.249 -1.109 0.829 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.016 -0.445 -1.571 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.011 0.975 -1.361 1.00 0.00 H new ATOM 0 HG SER A 6 -12.866 -0.768 -2.386 1.00 0.00 H new ATOM 102 N ILE A 7 -12.771 0.248 2.209 1.00 0.00 N ATOM 103 CA ILE A 7 -11.739 0.983 2.937 1.00 0.00 C ATOM 104 C ILE A 7 -10.714 0.043 3.523 1.00 0.00 C ATOM 105 O ILE A 7 -10.604 -0.157 4.741 1.00 0.00 O ATOM 106 CB ILE A 7 -12.390 1.947 4.020 1.00 0.00 C ATOM 107 CG1 ILE A 7 -11.529 3.212 4.341 1.00 0.00 C ATOM 108 CG2 ILE A 7 -12.757 1.264 5.378 1.00 0.00 C ATOM 109 CD1 ILE A 7 -11.036 4.013 3.118 1.00 0.00 C ATOM 0 H ILE A 7 -12.897 -0.716 2.516 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.202 1.621 2.235 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.312 2.245 3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.115 3.877 4.975 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.661 2.900 4.922 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.194 2.002 6.050 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -13.476 0.464 5.200 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.857 0.849 5.831 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.450 4.868 3.455 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.416 3.373 2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.893 4.365 2.544 1.00 0.00 H new ATOM 121 N GLU A 8 -9.903 -0.545 2.654 1.00 0.00 N ATOM 122 CA GLU A 8 -8.941 -1.566 3.073 1.00 0.00 C ATOM 123 C GLU A 8 -7.530 -1.148 2.726 1.00 0.00 C ATOM 124 O GLU A 8 -7.129 0.003 2.994 1.00 0.00 O ATOM 125 CB GLU A 8 -9.367 -2.916 2.429 1.00 0.00 C ATOM 126 CG GLU A 8 -9.068 -4.219 3.245 1.00 0.00 C ATOM 127 CD GLU A 8 -8.235 -4.101 4.523 1.00 0.00 C ATOM 128 OE1 GLU A 8 -7.157 -3.774 4.525 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.918 -4.427 5.656 1.00 0.00 O ATOM 0 H GLU A 8 -9.889 -0.336 1.656 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.944 -1.689 4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.439 -2.876 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.872 -3.001 1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.024 -4.670 3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.560 -4.918 2.581 1.00 0.00 H new ATOM 136 N GLN A 9 -6.743 -2.015 2.121 1.00 0.00 N ATOM 137 CA GLN A 9 -5.311 -1.788 1.934 1.00 0.00 C ATOM 138 C GLN A 9 -4.999 -0.728 0.897 1.00 0.00 C ATOM 139 O GLN A 9 -5.872 -0.003 0.408 1.00 0.00 O ATOM 140 CB GLN A 9 -4.652 -3.132 1.537 1.00 0.00 C ATOM 141 CG GLN A 9 -3.611 -3.711 2.551 1.00 0.00 C ATOM 142 CD GLN A 9 -3.229 -5.193 2.465 1.00 0.00 C ATOM 143 OE1 GLN A 9 -2.863 -5.810 3.453 1.00 0.00 O ATOM 144 NE2 GLN A 9 -3.305 -5.822 1.319 1.00 0.00 N ATOM 0 H GLN A 9 -7.073 -2.902 1.741 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.908 -1.413 2.875 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.440 -3.872 1.393 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.158 -3.001 0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.695 -3.129 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.994 -3.529 3.555 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.609 -5.323 0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.061 -6.811 1.263 1.00 0.00 H new ATOM 153 N ALA A 10 -3.740 -0.648 0.520 1.00 0.00 N ATOM 154 CA ALA A 10 -3.110 0.378 -0.324 1.00 0.00 C ATOM 155 C ALA A 10 -2.008 1.047 0.475 1.00 0.00 C ATOM 156 O ALA A 10 -2.312 1.631 1.547 1.00 0.00 O ATOM 157 CB ALA A 10 -4.142 1.406 -0.821 1.00 0.00 C ATOM 0 H ALA A 10 -3.064 -1.353 0.814 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.685 -0.091 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.644 2.151 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.908 0.898 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.606 1.898 0.034 1.00 0.00 H new ATOM 163 N CYS A 11 -0.765 1.046 0.045 1.00 0.00 N ATOM 164 CA CYS A 11 0.349 1.511 0.871 1.00 0.00 C ATOM 165 C CYS A 11 0.313 3.012 1.029 1.00 0.00 C ATOM 166 O CYS A 11 -0.482 3.721 0.396 1.00 0.00 O ATOM 167 CB CYS A 11 1.659 1.002 0.231 1.00 0.00 C ATOM 168 SG CYS A 11 1.980 1.842 -1.332 1.00 0.00 S ATOM 0 H CYS A 11 -0.489 0.725 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 11 0.276 1.110 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.491 1.168 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.593 -0.073 0.064 1.00 0.00 H new ATOM 173 N ASP A 12 1.200 3.530 1.858 1.00 0.00 N ATOM 174 CA ASP A 12 1.293 4.967 2.094 1.00 0.00 C ATOM 175 C ASP A 12 1.734 5.685 0.838 1.00 0.00 C ATOM 176 O ASP A 12 1.146 6.693 0.429 1.00 0.00 O ATOM 177 CB ASP A 12 2.236 5.257 3.291 1.00 0.00 C ATOM 178 CG ASP A 12 2.479 6.733 3.638 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.357 7.341 2.784 1.00 0.00 O ATOM 180 OD2 ASP A 12 1.997 7.245 4.516 1.00 0.00 O ATOM 0 H ASP A 12 1.874 2.975 2.386 1.00 0.00 H new ATOM 0 HA ASP A 12 0.306 5.349 2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.828 4.763 4.173 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.200 4.793 3.084 1.00 0.00 H new ATOM 185 N ILE A 13 2.782 5.186 0.210 1.00 0.00 N ATOM 186 CA ILE A 13 3.360 5.800 -0.984 1.00 0.00 C ATOM 187 C ILE A 13 2.332 6.129 -2.043 1.00 0.00 C ATOM 188 O ILE A 13 2.479 7.098 -2.799 1.00 0.00 O ATOM 189 CB ILE A 13 4.506 4.890 -1.597 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.913 5.141 -0.965 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.643 5.041 -3.144 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.318 6.631 -0.924 1.00 0.00 C ATOM 0 H ILE A 13 3.263 4.339 0.511 1.00 0.00 H new ATOM 0 HA ILE A 13 3.790 6.746 -0.655 1.00 0.00 H new ATOM 0 HB ILE A 13 4.182 3.878 -1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.922 4.743 0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.660 4.586 -1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.443 4.394 -3.503 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.705 4.758 -3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.877 6.077 -3.389 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.305 6.727 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.342 7.029 -1.938 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.592 7.189 -0.332 1.00 0.00 H new ATOM 204 N CYS A 14 1.322 5.290 -2.164 1.00 0.00 N ATOM 205 CA CYS A 14 0.296 5.465 -3.188 1.00 0.00 C ATOM 206 C CYS A 14 -0.655 6.572 -2.774 1.00 0.00 C ATOM 207 O CYS A 14 -1.123 7.377 -3.585 1.00 0.00 O ATOM 208 CB CYS A 14 -0.380 4.106 -3.458 1.00 0.00 C ATOM 209 SG CYS A 14 0.671 3.092 -4.542 1.00 0.00 S ATOM 0 H CYS A 14 1.185 4.475 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 14 0.726 5.787 -4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.556 3.585 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.354 4.261 -3.923 1.00 0.00 H new ATOM 214 N ARG A 15 -0.914 6.657 -1.482 1.00 0.00 N ATOM 215 CA ARG A 15 -1.675 7.781 -0.931 1.00 0.00 C ATOM 216 C ARG A 15 -1.134 9.109 -1.403 1.00 0.00 C ATOM 217 O ARG A 15 -1.792 9.897 -2.109 1.00 0.00 O ATOM 218 CB ARG A 15 -1.669 7.670 0.619 1.00 0.00 C ATOM 219 CG ARG A 15 -1.689 9.012 1.394 1.00 0.00 C ATOM 220 CD ARG A 15 -0.936 8.921 2.731 1.00 0.00 C ATOM 221 NE ARG A 15 -1.917 9.095 3.832 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.718 10.139 3.998 1.00 0.00 C ATOM 223 NH1 ARG A 15 -2.749 11.173 3.210 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.514 10.122 5.008 1.00 0.00 N ATOM 0 H ARG A 15 -0.614 5.969 -0.792 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.703 7.733 -1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.535 7.083 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.783 7.112 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.240 9.792 0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.722 9.307 1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.434 7.958 2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.164 9.689 2.785 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.980 8.346 4.521 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.129 11.216 2.401 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.393 11.941 3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.513 9.325 5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.146 10.905 5.172 1.00 0.00 H new ATOM 238 N LEU A 16 0.121 9.381 -1.098 1.00 0.00 N ATOM 239 CA LEU A 16 0.744 10.693 -1.236 1.00 0.00 C ATOM 240 C LEU A 16 0.879 11.066 -2.693 1.00 0.00 C ATOM 241 O LEU A 16 0.505 12.155 -3.144 1.00 0.00 O ATOM 242 CB LEU A 16 2.135 10.710 -0.531 1.00 0.00 C ATOM 243 CG LEU A 16 2.161 10.797 1.019 1.00 0.00 C ATOM 244 CD1 LEU A 16 1.683 9.473 1.630 1.00 0.00 C ATOM 245 CD2 LEU A 16 3.552 11.150 1.572 1.00 0.00 C ATOM 0 H LEU A 16 0.760 8.674 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 16 0.105 11.433 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.670 9.807 -0.825 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.699 11.556 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 16 1.486 11.605 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.705 9.545 2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.665 9.267 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.339 8.665 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.510 11.197 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.268 10.386 1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.865 12.117 1.179 1.00 0.00 H new ATOM 257 N LYS A 17 1.403 10.126 -3.467 1.00 0.00 N ATOM 258 CA LYS A 17 1.749 10.379 -4.862 1.00 0.00 C ATOM 259 C LYS A 17 0.524 10.388 -5.749 1.00 0.00 C ATOM 260 O LYS A 17 0.562 10.861 -6.892 1.00 0.00 O ATOM 261 CB LYS A 17 2.769 9.311 -5.344 1.00 0.00 C ATOM 262 CG LYS A 17 4.041 9.233 -4.460 1.00 0.00 C ATOM 263 CD LYS A 17 5.156 10.206 -4.849 1.00 0.00 C ATOM 264 CE LYS A 17 5.666 9.858 -6.254 1.00 0.00 C ATOM 265 NZ LYS A 17 6.214 11.070 -6.890 1.00 0.00 N ATOM 0 H LYS A 17 1.599 9.176 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 17 2.201 11.369 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.284 8.335 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.061 9.535 -6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.758 9.422 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.434 8.217 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.784 11.230 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.972 10.148 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.434 9.087 -6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.854 9.453 -6.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.560 10.836 -7.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.469 11.792 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.000 11.438 -6.317 1.00 0.00 H new ATOM 279 N LYS A 18 -0.559 9.826 -5.248 1.00 0.00 N ATOM 280 CA LYS A 18 -1.757 9.612 -6.059 1.00 0.00 C ATOM 281 C LYS A 18 -1.433 8.643 -7.189 1.00 0.00 C ATOM 282 O LYS A 18 -1.250 8.986 -8.361 1.00 0.00 O ATOM 283 CB LYS A 18 -2.358 10.933 -6.611 1.00 0.00 C ATOM 284 CG LYS A 18 -3.224 11.689 -5.568 1.00 0.00 C ATOM 285 CD LYS A 18 -4.021 12.877 -6.113 1.00 0.00 C ATOM 286 CE LYS A 18 -3.402 14.188 -5.608 1.00 0.00 C ATOM 287 NZ LYS A 18 -3.969 15.319 -6.366 1.00 0.00 N ATOM 0 H LYS A 18 -0.641 9.507 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.524 9.183 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.548 11.583 -6.942 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.967 10.710 -7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.921 10.982 -5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.573 12.046 -4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.020 12.859 -7.203 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.061 12.807 -5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.602 14.312 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.319 14.162 -5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.551 16.209 -6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.756 15.201 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.000 15.346 -6.230 1.00 0.00 H new ATOM 301 N LEU A 19 -1.327 7.383 -6.807 1.00 0.00 N ATOM 302 CA LEU A 19 -0.917 6.293 -7.684 1.00 0.00 C ATOM 303 C LEU A 19 -1.903 5.142 -7.583 1.00 0.00 C ATOM 304 O LEU A 19 -2.790 5.107 -6.721 1.00 0.00 O ATOM 305 CB LEU A 19 0.513 5.797 -7.330 1.00 0.00 C ATOM 306 CG LEU A 19 1.789 6.571 -7.756 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.424 7.942 -8.339 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.777 6.751 -6.590 1.00 0.00 C ATOM 0 H LEU A 19 -1.528 7.078 -5.855 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.905 6.669 -8.707 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.552 5.703 -6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.606 4.791 -7.740 1.00 0.00 H new ATOM 0 HG LEU A 19 2.280 5.970 -8.521 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.334 8.467 -8.631 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.786 7.808 -9.213 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.892 8.527 -7.588 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.654 7.298 -6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.295 7.309 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.083 5.773 -6.218 1.00 0.00 H new ATOM 320 N LYS A 20 -1.772 4.194 -8.490 1.00 0.00 N ATOM 321 CA LYS A 20 -2.491 2.927 -8.400 1.00 0.00 C ATOM 322 C LYS A 20 -1.686 1.916 -7.611 1.00 0.00 C ATOM 323 O LYS A 20 -0.455 2.043 -7.487 1.00 0.00 O ATOM 324 CB LYS A 20 -2.793 2.392 -9.826 1.00 0.00 C ATOM 325 CG LYS A 20 -3.895 3.186 -10.570 1.00 0.00 C ATOM 326 CD LYS A 20 -3.740 3.224 -12.094 1.00 0.00 C ATOM 327 CE LYS A 20 -2.405 3.893 -12.448 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.017 3.518 -13.820 1.00 0.00 N ATOM 0 H LYS A 20 -1.169 4.274 -9.308 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.434 3.091 -7.878 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.877 2.420 -10.416 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.095 1.347 -9.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.864 2.750 -10.328 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.903 4.209 -10.194 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.773 2.213 -12.500 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.567 3.775 -12.542 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.496 4.976 -12.367 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.633 3.585 -11.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.112 3.971 -14.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.914 2.485 -13.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.750 3.833 -14.487 1.00 0.00 H new ATOM 342 N CYS A 21 -2.348 0.923 -7.045 1.00 0.00 N ATOM 343 CA CYS A 21 -1.681 -0.025 -6.151 1.00 0.00 C ATOM 344 C CYS A 21 -2.143 -1.451 -6.338 1.00 0.00 C ATOM 345 O CYS A 21 -2.978 -1.961 -5.567 1.00 0.00 O ATOM 346 CB CYS A 21 -1.902 0.463 -4.700 1.00 0.00 C ATOM 347 SG CYS A 21 -0.613 -0.173 -3.606 1.00 0.00 S ATOM 0 H CYS A 21 -3.343 0.747 -7.183 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.618 -0.047 -6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.902 1.553 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.880 0.136 -4.346 1.00 0.00 H new ATOM 352 N SER A 22 -1.660 -2.123 -7.364 1.00 0.00 N ATOM 353 CA SER A 22 -1.831 -3.566 -7.516 1.00 0.00 C ATOM 354 C SER A 22 -1.704 -4.325 -6.208 1.00 0.00 C ATOM 355 O SER A 22 -2.238 -5.442 -6.070 1.00 0.00 O ATOM 356 CB SER A 22 -0.842 -4.115 -8.576 1.00 0.00 C ATOM 357 OG SER A 22 0.480 -3.585 -8.430 1.00 0.00 O ATOM 0 H SER A 22 -1.135 -1.688 -8.122 1.00 0.00 H new ATOM 0 HA SER A 22 -2.853 -3.728 -7.860 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.803 -5.202 -8.501 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.216 -3.877 -9.572 1.00 0.00 H new ATOM 0 HG SER A 22 1.063 -3.964 -9.121 1.00 0.00 H new ATOM 363 N LYS A 23 -0.983 -3.797 -5.237 1.00 0.00 N ATOM 364 CA LYS A 23 -0.948 -4.297 -3.866 1.00 0.00 C ATOM 365 C LYS A 23 0.016 -5.440 -3.640 1.00 0.00 C ATOM 366 O LYS A 23 0.037 -6.022 -2.532 1.00 0.00 O ATOM 367 CB LYS A 23 -2.389 -4.717 -3.445 1.00 0.00 C ATOM 368 CG LYS A 23 -3.336 -3.510 -3.227 1.00 0.00 C ATOM 369 CD LYS A 23 -4.026 -3.470 -1.861 1.00 0.00 C ATOM 370 CE LYS A 23 -5.167 -2.444 -1.899 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.512 -2.146 -3.300 1.00 0.00 N ATOM 0 H LYS A 23 -0.385 -2.983 -5.380 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.577 -3.482 -3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.810 -5.367 -4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.337 -5.301 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.765 -2.591 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.101 -3.522 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.416 -4.456 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.308 -3.204 -1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.039 -2.834 -1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.867 -1.531 -1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.350 -1.530 -3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.713 -1.664 -3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.717 -3.033 -3.803 1.00 0.00 H new ATOM 385 N GLU A 24 0.796 -5.827 -4.628 1.00 0.00 N ATOM 386 CA GLU A 24 1.877 -6.788 -4.425 1.00 0.00 C ATOM 387 C GLU A 24 2.707 -6.446 -3.199 1.00 0.00 C ATOM 388 O GLU A 24 2.747 -5.309 -2.715 1.00 0.00 O ATOM 389 CB GLU A 24 2.783 -6.882 -5.687 1.00 0.00 C ATOM 390 CG GLU A 24 3.055 -5.592 -6.533 1.00 0.00 C ATOM 391 CD GLU A 24 4.098 -5.673 -7.650 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.384 -5.593 -7.202 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.831 -5.792 -8.737 1.00 0.00 O ATOM 0 H GLU A 24 0.706 -5.492 -5.587 1.00 0.00 H new ATOM 0 HA GLU A 24 1.417 -7.762 -4.256 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.749 -7.275 -5.369 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.341 -7.623 -6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.111 -5.280 -6.980 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.360 -4.801 -5.848 1.00 0.00 H new ATOM 400 N LYS A 25 3.412 -7.447 -2.700 1.00 0.00 N ATOM 401 CA LYS A 25 4.099 -7.346 -1.413 1.00 0.00 C ATOM 402 C LYS A 25 5.477 -7.966 -1.463 1.00 0.00 C ATOM 403 O LYS A 25 5.746 -8.873 -2.272 1.00 0.00 O ATOM 404 CB LYS A 25 3.231 -8.041 -0.326 1.00 0.00 C ATOM 405 CG LYS A 25 1.851 -7.367 -0.124 1.00 0.00 C ATOM 406 CD LYS A 25 0.675 -8.335 0.036 1.00 0.00 C ATOM 407 CE LYS A 25 0.632 -8.853 1.479 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.757 -8.811 1.972 1.00 0.00 N ATOM 0 H LYS A 25 3.527 -8.347 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 25 4.232 -6.292 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.081 -9.085 -0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.772 -8.036 0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.900 -6.730 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.653 -6.716 -0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.260 -7.832 -0.209 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.779 -9.169 -0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.015 -9.873 1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.274 -8.244 2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.789 -9.162 2.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.106 -7.832 1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.357 -9.410 1.370 1.00 0.00 H new ATOM 422 N PRO A 26 6.368 -7.506 -0.609 1.00 0.00 N ATOM 423 CA PRO A 26 6.184 -6.361 0.388 1.00 0.00 C ATOM 424 C PRO A 26 5.945 -4.997 -0.222 1.00 0.00 C ATOM 425 O PRO A 26 5.133 -4.200 0.286 1.00 0.00 O ATOM 426 CB PRO A 26 7.473 -6.292 1.200 1.00 0.00 C ATOM 427 CG PRO A 26 8.499 -6.802 0.168 1.00 0.00 C ATOM 428 CD PRO A 26 7.759 -8.005 -0.439 1.00 0.00 C ATOM 0 HA PRO A 26 5.288 -6.581 0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.695 -5.279 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.435 -6.922 2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.736 -6.047 -0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.440 -7.093 0.635 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.196 -8.307 -1.391 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.797 -8.873 0.219 1.00 0.00 H new ATOM 436 N LYS A 27 6.652 -4.664 -1.282 1.00 0.00 N ATOM 437 CA LYS A 27 6.433 -3.429 -2.033 1.00 0.00 C ATOM 438 C LYS A 27 5.728 -3.728 -3.334 1.00 0.00 C ATOM 439 O LYS A 27 6.013 -4.744 -3.996 1.00 0.00 O ATOM 440 CB LYS A 27 7.805 -2.735 -2.276 1.00 0.00 C ATOM 441 CG LYS A 27 8.895 -3.190 -1.273 1.00 0.00 C ATOM 442 CD LYS A 27 10.340 -2.946 -1.718 1.00 0.00 C ATOM 443 CE LYS A 27 11.140 -2.388 -0.531 1.00 0.00 C ATOM 444 NZ LYS A 27 12.103 -3.403 -0.070 1.00 0.00 N ATOM 0 H LYS A 27 7.404 -5.243 -1.656 1.00 0.00 H new ATOM 0 HA LYS A 27 5.795 -2.754 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.140 -2.948 -3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.679 -1.655 -2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.732 -2.674 -0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.767 -4.255 -1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.788 -3.875 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.364 -2.244 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.665 -1.480 -0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.465 -2.116 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.646 -3.027 0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.591 -4.258 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.754 -3.642 -0.845 1.00 0.00 H new ATOM 458 N CYS A 28 4.782 -2.887 -3.708 1.00 0.00 N ATOM 459 CA CYS A 28 4.178 -2.978 -5.031 1.00 0.00 C ATOM 460 C CYS A 28 5.257 -2.940 -6.094 1.00 0.00 C ATOM 461 O CYS A 28 6.465 -2.839 -5.824 1.00 0.00 O ATOM 462 CB CYS A 28 3.153 -1.836 -5.252 1.00 0.00 C ATOM 463 SG CYS A 28 3.631 -0.220 -4.597 1.00 0.00 S ATOM 0 H CYS A 28 4.415 -2.137 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 28 3.643 -3.925 -5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.973 -1.736 -6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.207 -2.128 -4.796 1.00 0.00 H new ATOM 468 N ALA A 29 4.827 -2.961 -7.342 1.00 0.00 N ATOM 469 CA ALA A 29 5.727 -2.729 -8.467 1.00 0.00 C ATOM 470 C ALA A 29 6.490 -1.432 -8.253 1.00 0.00 C ATOM 471 O ALA A 29 7.708 -1.331 -8.441 1.00 0.00 O ATOM 472 CB ALA A 29 4.867 -2.675 -9.739 1.00 0.00 C ATOM 0 H ALA A 29 3.858 -3.137 -7.607 1.00 0.00 H new ATOM 0 HA ALA A 29 6.464 -3.526 -8.559 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.507 -2.502 -10.604 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.339 -3.621 -9.861 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.144 -1.864 -9.655 1.00 0.00 H new ATOM 478 N LYS A 30 5.745 -0.404 -7.879 1.00 0.00 N ATOM 479 CA LYS A 30 6.263 0.961 -7.853 1.00 0.00 C ATOM 480 C LYS A 30 7.310 1.274 -6.809 1.00 0.00 C ATOM 481 O LYS A 30 8.342 1.924 -7.134 1.00 0.00 O ATOM 482 CB LYS A 30 5.064 1.958 -7.681 1.00 0.00 C ATOM 483 CG LYS A 30 5.473 3.409 -8.040 1.00 0.00 C ATOM 484 CD LYS A 30 4.343 4.387 -8.368 1.00 0.00 C ATOM 485 CE LYS A 30 4.887 5.823 -8.268 1.00 0.00 C ATOM 486 NZ LYS A 30 4.706 6.519 -9.553 1.00 0.00 N ATOM 0 H LYS A 30 4.771 -0.487 -7.586 1.00 0.00 H new ATOM 0 HA LYS A 30 6.782 1.073 -8.805 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.236 1.645 -8.317 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.707 1.924 -6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.043 3.817 -7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.146 3.369 -8.896 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.959 4.198 -9.370 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.512 4.249 -7.677 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.368 6.363 -7.476 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.944 5.803 -8.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.631 7.543 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.522 6.328 -10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.838 6.179 -10.013 1.00 0.00 H new ATOM 500 N CYS A 31 7.095 0.953 -5.549 1.00 0.00 N ATOM 501 CA CYS A 31 8.103 1.199 -4.511 1.00 0.00 C ATOM 502 C CYS A 31 9.375 0.460 -4.873 1.00 0.00 C ATOM 503 O CYS A 31 10.487 0.982 -4.735 1.00 0.00 O ATOM 504 CB CYS A 31 7.541 0.833 -3.123 1.00 0.00 C ATOM 505 SG CYS A 31 6.023 1.757 -2.793 1.00 0.00 S ATOM 0 H CYS A 31 6.236 0.521 -5.209 1.00 0.00 H new ATOM 0 HA CYS A 31 8.354 2.258 -4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.340 -0.237 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.282 1.052 -2.354 1.00 0.00 H new ATOM 510 N LEU A 32 9.212 -0.733 -5.413 1.00 0.00 N ATOM 511 CA LEU A 32 10.365 -1.523 -5.853 1.00 0.00 C ATOM 512 C LEU A 32 11.137 -0.776 -6.925 1.00 0.00 C ATOM 513 O LEU A 32 12.373 -0.761 -6.956 1.00 0.00 O ATOM 514 CB LEU A 32 9.903 -2.926 -6.334 1.00 0.00 C ATOM 515 CG LEU A 32 10.981 -3.959 -6.758 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.312 -5.243 -7.266 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.936 -3.413 -7.833 1.00 0.00 C ATOM 0 H LEU A 32 8.307 -1.179 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 32 11.042 -1.674 -5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.314 -3.373 -5.533 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.232 -2.781 -7.181 1.00 0.00 H new ATOM 0 HG LEU A 32 11.578 -4.174 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.078 -5.960 -7.561 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.699 -5.672 -6.473 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.683 -5.010 -8.125 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.669 -4.178 -8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.366 -3.141 -8.722 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.451 -2.532 -7.449 1.00 0.00 H new ATOM 529 N LYS A 33 10.400 -0.087 -7.776 1.00 0.00 N ATOM 530 CA LYS A 33 10.999 0.611 -8.914 1.00 0.00 C ATOM 531 C LYS A 33 11.809 1.811 -8.462 1.00 0.00 C ATOM 532 O LYS A 33 12.785 2.230 -9.095 1.00 0.00 O ATOM 533 CB LYS A 33 9.894 1.052 -9.912 1.00 0.00 C ATOM 534 CG LYS A 33 9.301 -0.115 -10.740 1.00 0.00 C ATOM 535 CD LYS A 33 9.028 0.217 -12.211 1.00 0.00 C ATOM 536 CE LYS A 33 9.081 -1.071 -13.042 1.00 0.00 C ATOM 537 NZ LYS A 33 7.912 -1.909 -12.721 1.00 0.00 N ATOM 0 H LYS A 33 9.387 0.008 -7.707 1.00 0.00 H new ATOM 0 HA LYS A 33 11.677 -0.080 -9.414 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.090 1.538 -9.359 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.308 1.796 -10.593 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.987 -0.961 -10.694 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.369 -0.435 -10.275 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.051 0.689 -12.313 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.766 0.930 -12.577 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.089 -0.831 -14.105 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.001 -1.615 -12.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.910 -2.751 -13.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.960 -2.204 -11.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.040 -1.364 -12.879 1.00 0.00 H new ATOM 551 N ASN A 34 11.385 2.399 -7.361 1.00 0.00 N ATOM 552 CA ASN A 34 11.957 3.642 -6.853 1.00 0.00 C ATOM 553 C ASN A 34 12.645 3.444 -5.523 1.00 0.00 C ATOM 554 O ASN A 34 13.095 4.415 -4.887 1.00 0.00 O ATOM 555 CB ASN A 34 10.816 4.699 -6.724 1.00 0.00 C ATOM 556 CG ASN A 34 10.455 5.489 -7.986 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.262 6.207 -8.558 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.252 5.374 -8.481 1.00 0.00 N ATOM 0 H ASN A 34 10.628 2.029 -6.785 1.00 0.00 H new ATOM 0 HA ASN A 34 12.717 3.990 -7.553 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.918 4.188 -6.376 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.099 5.410 -5.948 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.000 5.879 -9.331 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.565 4.779 -8.018 1.00 0.00 H new ATOM 565 N ASN A 35 12.784 2.208 -5.077 1.00 0.00 N ATOM 566 CA ASN A 35 13.263 1.915 -3.736 1.00 0.00 C ATOM 567 C ASN A 35 12.598 2.780 -2.698 1.00 0.00 C ATOM 568 O ASN A 35 13.128 3.817 -2.264 1.00 0.00 O ATOM 569 CB ASN A 35 14.861 2.112 -3.709 1.00 0.00 C ATOM 570 CG ASN A 35 15.545 1.929 -2.361 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.832 1.683 -1.368 1.00 0.00 O ATOM 572 ND2 ASN A 35 16.826 1.990 -2.147 1.00 0.00 N ATOM 0 H ASN A 35 12.569 1.380 -5.632 1.00 0.00 H new ATOM 0 HA ASN A 35 13.009 0.884 -3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.303 1.409 -4.414 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.088 3.114 -4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.194 1.840 -1.208 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.463 2.188 -2.919 1.00 0.00 H new ATOM 579 N TRP A 36 11.431 2.367 -2.243 1.00 0.00 N ATOM 580 CA TRP A 36 10.579 3.172 -1.367 1.00 0.00 C ATOM 581 C TRP A 36 10.169 2.381 -0.147 1.00 0.00 C ATOM 582 O TRP A 36 10.477 1.186 -0.010 1.00 0.00 O ATOM 583 CB TRP A 36 9.324 3.603 -2.176 1.00 0.00 C ATOM 584 CG TRP A 36 9.534 4.812 -3.093 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.601 5.731 -3.021 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.728 5.245 -4.124 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.467 6.753 -3.980 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.295 6.433 -4.648 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.546 4.697 -4.686 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.644 7.119 -5.697 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.926 5.391 -5.725 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.474 6.576 -6.235 1.00 0.00 C ATOM 0 H TRP A 36 11.037 1.454 -2.469 1.00 0.00 H new ATOM 0 HA TRP A 36 11.126 4.050 -1.024 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.992 2.759 -2.781 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.519 3.830 -1.477 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.418 5.660 -2.319 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.088 7.545 -4.145 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.137 3.767 -4.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.044 8.048 -6.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.007 5.008 -6.144 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.984 7.077 -7.057 1.00 0.00 H new ATOM 603 N GLU A 37 9.440 3.016 0.752 1.00 0.00 N ATOM 604 CA GLU A 37 8.996 2.371 1.984 1.00 0.00 C ATOM 605 C GLU A 37 7.516 2.067 1.931 1.00 0.00 C ATOM 606 O GLU A 37 6.702 2.625 2.676 1.00 0.00 O ATOM 607 CB GLU A 37 9.347 3.298 3.180 1.00 0.00 C ATOM 608 CG GLU A 37 9.025 2.767 4.617 1.00 0.00 C ATOM 609 CD GLU A 37 9.177 3.726 5.800 1.00 0.00 C ATOM 610 OE1 GLU A 37 8.460 4.572 5.999 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.257 3.460 6.586 1.00 0.00 O ATOM 0 H GLU A 37 9.138 3.986 0.655 1.00 0.00 H new ATOM 0 HA GLU A 37 9.508 1.417 2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.413 3.520 3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.818 4.241 3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.997 2.404 4.614 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.666 1.906 4.804 1.00 0.00 H new ATOM 618 N CYS A 38 7.141 1.198 1.010 1.00 0.00 N ATOM 619 CA CYS A 38 5.788 0.661 0.917 1.00 0.00 C ATOM 620 C CYS A 38 5.234 0.281 2.273 1.00 0.00 C ATOM 621 O CYS A 38 5.454 -0.818 2.797 1.00 0.00 O ATOM 622 CB CYS A 38 5.799 -0.533 -0.058 1.00 0.00 C ATOM 623 SG CYS A 38 4.100 -1.014 -0.462 1.00 0.00 S ATOM 0 H CYS A 38 7.773 0.838 0.295 1.00 0.00 H new ATOM 0 HA CYS A 38 5.121 1.433 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.337 -0.266 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.328 -1.374 0.390 1.00 0.00 H new ATOM 628 N ARG A 39 4.496 1.200 2.870 1.00 0.00 N ATOM 629 CA ARG A 39 3.963 1.039 4.221 1.00 0.00 C ATOM 630 C ARG A 39 2.492 0.698 4.240 1.00 0.00 C ATOM 631 O ARG A 39 1.592 1.544 4.166 1.00 0.00 O ATOM 632 CB ARG A 39 4.235 2.350 5.018 1.00 0.00 C ATOM 633 CG ARG A 39 4.691 2.139 6.486 1.00 0.00 C ATOM 634 CD ARG A 39 3.682 2.695 7.500 1.00 0.00 C ATOM 635 NE ARG A 39 4.294 2.627 8.852 1.00 0.00 N ATOM 636 CZ ARG A 39 3.724 3.040 9.976 1.00 0.00 C ATOM 637 NH1 ARG A 39 2.537 3.565 10.047 1.00 0.00 N ATOM 638 NH2 ARG A 39 4.397 2.911 11.064 1.00 0.00 N ATOM 0 H ARG A 39 4.245 2.087 2.432 1.00 0.00 H new ATOM 0 HA ARG A 39 4.469 0.194 4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.999 2.924 4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.327 2.953 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.836 1.074 6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.656 2.622 6.636 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.422 3.724 7.252 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.758 2.118 7.472 1.00 0.00 H new ATOM 0 HE ARG A 39 5.231 2.229 8.922 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.980 3.682 9.201 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.163 3.860 10.949 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.332 2.504 11.040 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.996 3.216 11.951 1.00 0.00 H new ATOM 652 N TYR A 40 2.200 -0.581 4.449 1.00 0.00 N ATOM 653 CA TYR A 40 0.835 -1.095 4.373 1.00 0.00 C ATOM 654 C TYR A 40 0.217 -1.179 5.750 1.00 0.00 C ATOM 655 O TYR A 40 0.884 -1.451 6.756 1.00 0.00 O ATOM 656 CB TYR A 40 0.809 -2.521 3.750 1.00 0.00 C ATOM 657 CG TYR A 40 1.111 -2.648 2.254 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.363 -1.911 1.325 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.983 -3.644 1.787 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.493 -2.163 -0.042 1.00 0.00 C ATOM 661 CE2 TYR A 40 2.106 -3.891 0.418 1.00 0.00 C ATOM 662 CZ TYR A 40 1.525 -2.996 -0.485 1.00 0.00 C ATOM 663 OH TYR A 40 1.948 -2.938 -1.784 1.00 0.00 O ATOM 0 H TYR A 40 2.899 -1.289 4.675 1.00 0.00 H new ATOM 0 HA TYR A 40 0.269 -0.405 3.747 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.527 -3.137 4.291 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.177 -2.948 3.931 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.317 -1.145 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.562 -4.223 2.491 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.194 -1.720 -0.748 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.641 -4.759 0.063 1.00 0.00 H new ATOM 0 HH TYR A 40 2.139 -3.843 -2.106 1.00 0.00 H new ATOM 673 N SER A 41 -1.080 -0.937 5.818 1.00 0.00 N ATOM 674 CA SER A 41 -1.789 -0.827 7.089 1.00 0.00 C ATOM 675 C SER A 41 -2.902 -1.844 7.177 1.00 0.00 C ATOM 676 O SER A 41 -4.088 -1.514 7.178 1.00 0.00 O ATOM 677 CB SER A 41 -2.316 0.615 7.302 1.00 0.00 C ATOM 678 OG SER A 41 -3.186 0.730 8.433 1.00 0.00 O ATOM 0 H SER A 41 -1.674 -0.811 4.998 1.00 0.00 H new ATOM 0 HA SER A 41 -1.085 -1.043 7.893 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.470 1.290 7.431 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.848 0.938 6.407 1.00 0.00 H new ATOM 0 HG SER A 41 -3.890 0.051 8.374 1.00 0.00 H new ATOM 684 N PRO A 42 -2.526 -3.108 7.251 1.00 0.00 N ATOM 685 CA PRO A 42 -3.450 -4.325 7.290 1.00 0.00 C ATOM 686 C PRO A 42 -4.403 -4.363 8.464 1.00 0.00 C ATOM 687 O PRO A 42 -5.609 -4.112 8.328 1.00 0.00 O ATOM 688 CB PRO A 42 -2.555 -5.555 7.356 1.00 0.00 C ATOM 689 CG PRO A 42 -1.243 -5.003 7.936 1.00 0.00 C ATOM 690 CD PRO A 42 -1.132 -3.609 7.308 1.00 0.00 C ATOM 0 HA PRO A 42 -4.079 -4.284 6.401 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.982 -6.330 7.992 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.405 -5.998 6.371 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.276 -4.951 9.024 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.392 -5.631 7.672 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.500 -2.954 7.908 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.688 -3.657 6.314 1.00 0.00 H new ATOM 698 N LYS A 43 -3.887 -4.675 9.638 1.00 0.00 N ATOM 699 CA LYS A 43 -4.722 -4.901 10.815 1.00 0.00 C ATOM 700 C LYS A 43 -4.470 -3.849 11.868 1.00 0.00 C ATOM 701 O LYS A 43 -5.420 -3.228 12.439 1.00 0.00 O ATOM 702 CB LYS A 43 -4.451 -6.324 11.375 1.00 0.00 C ATOM 703 CG LYS A 43 -5.739 -7.157 11.590 1.00 0.00 C ATOM 704 CD LYS A 43 -6.646 -6.663 12.721 1.00 0.00 C ATOM 705 CE LYS A 43 -8.109 -6.951 12.359 1.00 0.00 C ATOM 706 NZ LYS A 43 -8.994 -6.180 13.249 1.00 0.00 N ATOM 707 OXT LYS A 43 -3.253 -3.623 12.149 1.00 0.00 O ATOM 0 H LYS A 43 -2.887 -4.780 9.808 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.770 -4.827 10.525 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.793 -6.857 10.689 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.920 -6.238 12.323 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.310 -7.162 10.662 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.456 -8.189 11.795 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.386 -7.160 13.655 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.502 -5.594 12.878 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.297 -6.683 11.319 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.316 -8.017 12.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.986 -6.374 13.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.820 -6.456 14.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.802 -5.164 13.135 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.588 0.914 -3.559 1.00 0.00 CD HETATM 723 CD CD A 45 3.856 0.651 -2.349 1.00 0.00 CD