USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.069 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+ 162:sc= 0 (180deg=-0.206) 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+ 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -2.62 F(o=-3.7!,f=-2.6) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.189 F(o=-1.4,f=-0.19) USER MOD Single : A 40 TYR OH : rot -137:sc= 1.25 USER MOD Single : A 41 SER OG : rot 65:sc= 0.363 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.257 9.244 -19.025 1.00 0.00 N ATOM 2 CA MET A 1 -17.117 8.873 -18.192 1.00 0.00 C ATOM 3 C MET A 1 -17.131 9.635 -16.886 1.00 0.00 C ATOM 4 O MET A 1 -16.928 10.855 -16.842 1.00 0.00 O ATOM 5 CB MET A 1 -15.793 9.121 -18.965 1.00 0.00 C ATOM 6 CG MET A 1 -15.096 7.864 -19.527 1.00 0.00 C ATOM 7 SD MET A 1 -16.078 7.168 -20.866 1.00 0.00 S ATOM 8 CE MET A 1 -16.180 5.475 -20.270 1.00 0.00 C ATOM 0 H1 MET A 1 -18.225 8.708 -19.916 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.140 9.027 -18.521 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.219 10.262 -19.232 1.00 0.00 H new ATOM 0 HA MET A 1 -17.189 7.811 -17.955 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.000 9.799 -19.793 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.097 9.632 -18.300 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.101 8.121 -19.889 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.967 7.125 -18.736 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.759 4.876 -20.973 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.176 5.060 -20.180 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.667 5.461 -19.295 1.00 0.00 H new ATOM 20 N LYS A 2 -17.396 8.930 -15.802 1.00 0.00 N ATOM 21 CA LYS A 2 -17.460 9.536 -14.475 1.00 0.00 C ATOM 22 C LYS A 2 -16.543 8.819 -13.511 1.00 0.00 C ATOM 23 O LYS A 2 -16.874 7.762 -12.958 1.00 0.00 O ATOM 24 CB LYS A 2 -18.929 9.519 -13.970 1.00 0.00 C ATOM 25 CG LYS A 2 -19.968 9.348 -15.108 1.00 0.00 C ATOM 26 CD LYS A 2 -21.428 9.303 -14.647 1.00 0.00 C ATOM 27 CE LYS A 2 -22.346 9.286 -15.876 1.00 0.00 C ATOM 28 NZ LYS A 2 -22.674 7.892 -16.224 1.00 0.00 N ATOM 0 H LYS A 2 -17.573 7.926 -15.811 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.121 10.570 -14.537 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -19.050 8.707 -13.253 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -19.133 10.448 -13.438 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -19.850 10.170 -15.814 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.745 8.429 -15.649 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -21.602 8.417 -14.036 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.652 10.169 -14.023 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.259 9.845 -15.669 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -21.855 9.776 -16.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.296 7.879 -17.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.799 7.372 -16.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.159 7.439 -15.423 1.00 0.00 H new ATOM 42 N LEU A 3 -15.370 9.383 -13.294 1.00 0.00 N ATOM 43 CA LEU A 3 -14.321 8.724 -12.521 1.00 0.00 C ATOM 44 C LEU A 3 -14.268 9.249 -11.106 1.00 0.00 C ATOM 45 O LEU A 3 -14.256 10.463 -10.860 1.00 0.00 O ATOM 46 CB LEU A 3 -12.943 8.892 -13.226 1.00 0.00 C ATOM 47 CG LEU A 3 -11.663 8.509 -12.435 1.00 0.00 C ATOM 48 CD1 LEU A 3 -11.367 7.012 -12.603 1.00 0.00 C ATOM 49 CD2 LEU A 3 -10.435 9.331 -12.859 1.00 0.00 C ATOM 0 H LEU A 3 -15.113 10.306 -13.644 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.557 7.661 -12.468 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.961 8.296 -14.139 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.848 9.935 -13.528 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.859 8.736 -11.387 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.467 6.754 -12.044 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.208 6.430 -12.225 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.215 6.787 -13.659 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.570 9.021 -12.273 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.235 9.166 -13.918 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.629 10.390 -12.687 1.00 0.00 H new ATOM 61 N LEU A 4 -14.208 8.343 -10.148 1.00 0.00 N ATOM 62 CA LEU A 4 -13.992 8.701 -8.749 1.00 0.00 C ATOM 63 C LEU A 4 -13.249 7.604 -8.021 1.00 0.00 C ATOM 64 O LEU A 4 -13.842 6.664 -7.477 1.00 0.00 O ATOM 65 CB LEU A 4 -15.344 9.020 -8.050 1.00 0.00 C ATOM 66 CG LEU A 4 -16.408 7.891 -7.967 1.00 0.00 C ATOM 67 CD1 LEU A 4 -16.481 7.339 -6.536 1.00 0.00 C ATOM 68 CD2 LEU A 4 -17.804 8.356 -8.415 1.00 0.00 C ATOM 0 H LEU A 4 -14.307 7.341 -10.311 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.375 9.599 -8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.125 9.347 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.795 9.867 -8.567 1.00 0.00 H new ATOM 0 HG LEU A 4 -16.091 7.107 -8.655 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -17.230 6.548 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.509 6.936 -6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.756 8.141 -5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.507 7.526 -8.336 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -18.137 9.175 -7.777 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.759 8.697 -9.449 1.00 0.00 H new ATOM 80 N SER A 5 -11.932 7.712 -7.988 1.00 0.00 N ATOM 81 CA SER A 5 -11.079 6.649 -7.462 1.00 0.00 C ATOM 82 C SER A 5 -11.433 6.322 -6.029 1.00 0.00 C ATOM 83 O SER A 5 -11.687 7.207 -5.202 1.00 0.00 O ATOM 84 CB SER A 5 -9.581 7.020 -7.605 1.00 0.00 C ATOM 85 OG SER A 5 -9.360 8.432 -7.695 1.00 0.00 O ATOM 0 H SER A 5 -11.423 8.530 -8.321 1.00 0.00 H new ATOM 0 HA SER A 5 -11.257 5.751 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.032 6.626 -6.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.176 6.537 -8.494 1.00 0.00 H new ATOM 0 HG SER A 5 -8.400 8.608 -7.782 1.00 0.00 H new ATOM 91 N SER A 6 -11.425 5.042 -5.702 1.00 0.00 N ATOM 92 CA SER A 6 -11.893 4.567 -4.403 1.00 0.00 C ATOM 93 C SER A 6 -11.990 3.057 -4.377 1.00 0.00 C ATOM 94 O SER A 6 -12.406 2.428 -5.358 1.00 0.00 O ATOM 95 CB SER A 6 -13.246 5.225 -4.030 1.00 0.00 C ATOM 96 OG SER A 6 -13.262 5.760 -2.703 1.00 0.00 O ATOM 0 H SER A 6 -11.097 4.302 -6.323 1.00 0.00 H new ATOM 0 HA SER A 6 -11.160 4.862 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.463 6.023 -4.740 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.042 4.486 -4.127 1.00 0.00 H new ATOM 0 HG SER A 6 -14.137 6.163 -2.523 1.00 0.00 H new ATOM 102 N ILE A 7 -11.686 2.451 -3.246 1.00 0.00 N ATOM 103 CA ILE A 7 -11.537 1.009 -3.071 1.00 0.00 C ATOM 104 C ILE A 7 -11.042 0.727 -1.651 1.00 0.00 C ATOM 105 O ILE A 7 -11.652 1.188 -0.678 1.00 0.00 O ATOM 106 CB ILE A 7 -10.708 0.224 -4.202 1.00 0.00 C ATOM 107 CG1 ILE A 7 -9.302 0.773 -4.637 1.00 0.00 C ATOM 108 CG2 ILE A 7 -11.541 -0.009 -5.506 1.00 0.00 C ATOM 109 CD1 ILE A 7 -9.275 1.795 -5.793 1.00 0.00 C ATOM 0 H ILE A 7 -11.528 2.969 -2.382 1.00 0.00 H new ATOM 0 HA ILE A 7 -12.531 0.585 -3.212 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.503 -0.698 -3.658 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.834 1.234 -3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.680 -0.076 -4.921 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.933 -0.543 -6.236 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -12.427 -0.599 -5.271 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.844 0.952 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.245 2.092 -5.992 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.702 1.343 -6.688 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.859 2.673 -5.516 1.00 0.00 H new ATOM 121 N GLU A 8 -9.982 -0.037 -1.514 1.00 0.00 N ATOM 122 CA GLU A 8 -9.529 -0.544 -0.223 1.00 0.00 C ATOM 123 C GLU A 8 -8.094 -0.132 0.031 1.00 0.00 C ATOM 124 O GLU A 8 -7.629 0.919 -0.428 1.00 0.00 O ATOM 125 CB GLU A 8 -9.742 -2.091 -0.232 1.00 0.00 C ATOM 126 CG GLU A 8 -10.914 -2.652 0.640 1.00 0.00 C ATOM 127 CD GLU A 8 -12.194 -3.105 -0.066 1.00 0.00 C ATOM 128 OE1 GLU A 8 -12.252 -3.277 -1.171 1.00 0.00 O ATOM 129 OE2 GLU A 8 -13.250 -3.280 0.776 1.00 0.00 O ATOM 0 H GLU A 8 -9.400 -0.331 -2.298 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.101 -0.120 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.907 -2.404 -1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.817 -2.562 0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.530 -3.500 1.207 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.188 -1.883 1.363 1.00 0.00 H new ATOM 136 N GLN A 9 -7.387 -0.943 0.794 1.00 0.00 N ATOM 137 CA GLN A 9 -6.058 -0.596 1.285 1.00 0.00 C ATOM 138 C GLN A 9 -5.150 -0.182 0.150 1.00 0.00 C ATOM 139 O GLN A 9 -5.302 -0.602 -1.004 1.00 0.00 O ATOM 140 CB GLN A 9 -5.474 -1.814 2.040 1.00 0.00 C ATOM 141 CG GLN A 9 -4.636 -2.815 1.175 1.00 0.00 C ATOM 142 CD GLN A 9 -4.186 -4.145 1.789 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.856 -5.158 1.661 1.00 0.00 O ATOM 144 NE2 GLN A 9 -3.079 -4.203 2.485 1.00 0.00 N ATOM 0 H GLN A 9 -7.713 -1.862 1.094 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.134 0.254 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.843 -1.447 2.850 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.297 -2.361 2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.220 -3.047 0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.741 -2.289 0.841 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.506 -3.367 2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.789 -5.084 2.910 1.00 0.00 H new ATOM 153 N ALA A 10 -4.203 0.682 0.460 1.00 0.00 N ATOM 154 CA ALA A 10 -3.136 1.046 -0.477 1.00 0.00 C ATOM 155 C ALA A 10 -1.950 1.577 0.298 1.00 0.00 C ATOM 156 O ALA A 10 -2.136 2.261 1.331 1.00 0.00 O ATOM 157 CB ALA A 10 -3.689 2.069 -1.483 1.00 0.00 C ATOM 0 H ALA A 10 -4.144 1.154 1.362 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.793 0.178 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.905 2.348 -2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.525 1.629 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.031 2.956 -0.949 1.00 0.00 H new ATOM 163 N CYS A 11 -0.738 1.279 -0.117 1.00 0.00 N ATOM 164 CA CYS A 11 0.446 1.565 0.687 1.00 0.00 C ATOM 165 C CYS A 11 0.586 3.039 0.989 1.00 0.00 C ATOM 166 O CYS A 11 -0.171 3.872 0.477 1.00 0.00 O ATOM 167 CB CYS A 11 1.678 1.003 -0.050 1.00 0.00 C ATOM 168 SG CYS A 11 1.880 1.722 -1.692 1.00 0.00 S ATOM 0 H CYS A 11 -0.539 0.835 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 11 0.352 1.079 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.573 1.197 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.583 -0.079 -0.139 1.00 0.00 H new ATOM 173 N ASP A 12 1.531 3.381 1.845 1.00 0.00 N ATOM 174 CA ASP A 12 1.782 4.779 2.192 1.00 0.00 C ATOM 175 C ASP A 12 2.103 5.596 0.957 1.00 0.00 C ATOM 176 O ASP A 12 1.737 6.772 0.835 1.00 0.00 O ATOM 177 CB ASP A 12 2.903 4.877 3.259 1.00 0.00 C ATOM 178 CG ASP A 12 2.988 6.193 4.049 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.906 6.400 4.859 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.851 6.908 3.953 1.00 0.00 O ATOM 0 H ASP A 12 2.141 2.713 2.317 1.00 0.00 H new ATOM 0 HA ASP A 12 0.875 5.200 2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.769 4.061 3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.860 4.715 2.763 1.00 0.00 H new ATOM 185 N ILE A 13 2.826 4.994 0.033 1.00 0.00 N ATOM 186 CA ILE A 13 3.349 5.688 -1.140 1.00 0.00 C ATOM 187 C ILE A 13 2.286 5.983 -2.171 1.00 0.00 C ATOM 188 O ILE A 13 2.441 6.877 -3.015 1.00 0.00 O ATOM 189 CB ILE A 13 4.537 4.864 -1.795 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.916 5.087 -1.096 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.708 5.146 -3.319 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.258 6.566 -0.819 1.00 0.00 C ATOM 0 H ILE A 13 3.071 4.005 0.070 1.00 0.00 H new ATOM 0 HA ILE A 13 3.726 6.649 -0.789 1.00 0.00 H new ATOM 0 HB ILE A 13 4.237 3.826 -1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.924 4.542 -0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.700 4.656 -1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.536 4.553 -3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.791 4.878 -3.844 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.917 6.205 -3.472 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.231 6.629 -0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.286 7.115 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.498 6.999 -0.169 1.00 0.00 H new ATOM 204 N CYS A 14 1.238 5.181 -2.196 1.00 0.00 N ATOM 205 CA CYS A 14 0.132 5.379 -3.127 1.00 0.00 C ATOM 206 C CYS A 14 -0.779 6.485 -2.636 1.00 0.00 C ATOM 207 O CYS A 14 -1.400 7.234 -3.401 1.00 0.00 O ATOM 208 CB CYS A 14 -0.592 4.035 -3.335 1.00 0.00 C ATOM 209 SG CYS A 14 0.261 3.052 -4.604 1.00 0.00 S ATOM 0 H CYS A 14 1.125 4.378 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 14 0.500 5.706 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.624 3.482 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.625 4.213 -3.635 1.00 0.00 H new ATOM 214 N ARG A 15 -0.909 6.587 -1.324 1.00 0.00 N ATOM 215 CA ARG A 15 -1.601 7.716 -0.709 1.00 0.00 C ATOM 216 C ARG A 15 -1.063 9.029 -1.229 1.00 0.00 C ATOM 217 O ARG A 15 -1.716 9.797 -1.952 1.00 0.00 O ATOM 218 CB ARG A 15 -1.470 7.633 0.837 1.00 0.00 C ATOM 219 CG ARG A 15 -0.934 6.325 1.472 1.00 0.00 C ATOM 220 CD ARG A 15 -1.947 5.639 2.398 1.00 0.00 C ATOM 221 NE ARG A 15 -1.517 5.854 3.803 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.710 6.962 4.505 1.00 0.00 C ATOM 223 NH1 ARG A 15 -2.312 8.022 4.053 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.269 6.984 5.713 1.00 0.00 N ATOM 0 H ARG A 15 -0.545 5.903 -0.660 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.657 7.667 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.819 8.446 1.157 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.455 7.827 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.652 5.633 0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.029 6.548 2.037 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.944 6.049 2.239 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.002 4.573 2.177 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.033 5.085 4.267 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.672 8.036 3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.424 8.840 4.653 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.791 6.168 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.397 7.817 6.287 1.00 0.00 H new ATOM 238 N LEU A 16 0.194 9.297 -0.923 1.00 0.00 N ATOM 239 CA LEU A 16 0.831 10.596 -1.114 1.00 0.00 C ATOM 240 C LEU A 16 0.969 10.906 -2.585 1.00 0.00 C ATOM 241 O LEU A 16 0.694 12.011 -3.066 1.00 0.00 O ATOM 242 CB LEU A 16 2.223 10.621 -0.413 1.00 0.00 C ATOM 243 CG LEU A 16 2.254 10.582 1.140 1.00 0.00 C ATOM 244 CD1 LEU A 16 1.913 11.965 1.711 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.299 9.529 1.727 1.00 0.00 C ATOM 0 H LEU A 16 0.821 8.599 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 16 0.202 11.363 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.798 9.771 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.744 11.522 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 16 3.266 10.299 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.938 11.925 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.642 12.694 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.917 12.259 1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.362 9.547 2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.277 9.753 1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.579 8.541 1.363 1.00 0.00 H new ATOM 257 N LYS A 17 1.439 9.915 -3.325 1.00 0.00 N ATOM 258 CA LYS A 17 1.755 10.081 -4.742 1.00 0.00 C ATOM 259 C LYS A 17 0.511 10.089 -5.602 1.00 0.00 C ATOM 260 O LYS A 17 0.517 10.566 -6.744 1.00 0.00 O ATOM 261 CB LYS A 17 2.712 8.938 -5.178 1.00 0.00 C ATOM 262 CG LYS A 17 4.009 9.382 -5.895 1.00 0.00 C ATOM 263 CD LYS A 17 4.747 10.563 -5.259 1.00 0.00 C ATOM 264 CE LYS A 17 6.256 10.406 -5.508 1.00 0.00 C ATOM 265 NZ LYS A 17 6.515 10.394 -6.958 1.00 0.00 N ATOM 0 H LYS A 17 1.613 8.976 -2.967 1.00 0.00 H new ATOM 0 HA LYS A 17 2.239 11.048 -4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.987 8.363 -4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.166 8.265 -5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.689 8.531 -5.936 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.763 9.643 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.391 11.502 -5.684 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.544 10.601 -4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.800 11.225 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.616 9.482 -5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.520 10.594 -7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.276 9.459 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.932 11.120 -7.421 1.00 0.00 H new ATOM 279 N LYS A 18 -0.558 9.525 -5.076 1.00 0.00 N ATOM 280 CA LYS A 18 -1.767 9.286 -5.858 1.00 0.00 C ATOM 281 C LYS A 18 -1.451 8.351 -7.018 1.00 0.00 C ATOM 282 O LYS A 18 -1.355 8.727 -8.191 1.00 0.00 O ATOM 283 CB LYS A 18 -2.405 10.599 -6.382 1.00 0.00 C ATOM 284 CG LYS A 18 -3.331 11.270 -5.331 1.00 0.00 C ATOM 285 CD LYS A 18 -3.258 12.797 -5.285 1.00 0.00 C ATOM 286 CE LYS A 18 -4.638 13.366 -4.930 1.00 0.00 C ATOM 287 NZ LYS A 18 -4.470 14.627 -4.185 1.00 0.00 N ATOM 0 H LYS A 18 -0.619 9.220 -4.105 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.499 8.821 -5.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.616 11.296 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.979 10.386 -7.284 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.361 10.977 -5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.079 10.880 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.521 13.114 -4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.930 13.185 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.216 13.541 -5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.197 12.648 -4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.404 15.015 -3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.934 14.446 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.953 15.311 -4.773 1.00 0.00 H new ATOM 301 N LEU A 19 -1.253 7.094 -6.670 1.00 0.00 N ATOM 302 CA LEU A 19 -0.855 6.046 -7.602 1.00 0.00 C ATOM 303 C LEU A 19 -1.808 4.870 -7.511 1.00 0.00 C ATOM 304 O LEU A 19 -2.667 4.780 -6.625 1.00 0.00 O ATOM 305 CB LEU A 19 0.602 5.582 -7.320 1.00 0.00 C ATOM 306 CG LEU A 19 1.797 6.399 -7.880 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.449 7.894 -7.923 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.087 6.191 -7.069 1.00 0.00 C ATOM 0 H LEU A 19 -1.366 6.762 -5.712 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.896 6.453 -8.612 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.723 5.531 -6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.698 4.565 -7.700 1.00 0.00 H new ATOM 0 HG LEU A 19 1.982 6.033 -8.890 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.297 8.454 -8.318 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.582 8.047 -8.565 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.221 8.244 -6.916 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.890 6.785 -7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.923 6.503 -6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.364 5.137 -7.090 1.00 0.00 H new ATOM 320 N LYS A 20 -1.688 3.957 -8.460 1.00 0.00 N ATOM 321 CA LYS A 20 -2.406 2.687 -8.418 1.00 0.00 C ATOM 322 C LYS A 20 -1.610 1.643 -7.666 1.00 0.00 C ATOM 323 O LYS A 20 -0.371 1.630 -7.701 1.00 0.00 O ATOM 324 CB LYS A 20 -2.717 2.205 -9.862 1.00 0.00 C ATOM 325 CG LYS A 20 -1.820 2.810 -10.969 1.00 0.00 C ATOM 326 CD LYS A 20 -2.576 3.472 -12.124 1.00 0.00 C ATOM 327 CE LYS A 20 -1.568 4.039 -13.133 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.253 4.325 -14.406 1.00 0.00 N ATOM 0 H LYS A 20 -1.093 4.071 -9.280 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.347 2.837 -7.888 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.622 1.120 -9.893 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.756 2.441 -10.090 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.159 3.549 -10.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.186 2.021 -11.374 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.226 2.746 -12.612 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.216 4.269 -11.745 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.116 4.949 -12.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.760 3.326 -13.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.570 4.709 -15.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.664 3.448 -14.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.009 5.020 -14.245 1.00 0.00 H new ATOM 342 N CYS A 21 -2.299 0.730 -7.003 1.00 0.00 N ATOM 343 CA CYS A 21 -1.642 -0.223 -6.109 1.00 0.00 C ATOM 344 C CYS A 21 -2.099 -1.647 -6.323 1.00 0.00 C ATOM 345 O CYS A 21 -2.923 -2.178 -5.555 1.00 0.00 O ATOM 346 CB CYS A 21 -1.889 0.245 -4.655 1.00 0.00 C ATOM 347 SG CYS A 21 -0.780 -0.590 -3.498 1.00 0.00 S ATOM 0 H CYS A 21 -3.312 0.624 -7.063 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.574 -0.236 -6.328 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.743 1.323 -4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.924 0.046 -4.378 1.00 0.00 H new ATOM 352 N SER A 22 -1.620 -2.291 -7.369 1.00 0.00 N ATOM 353 CA SER A 22 -1.796 -3.731 -7.550 1.00 0.00 C ATOM 354 C SER A 22 -1.665 -4.509 -6.254 1.00 0.00 C ATOM 355 O SER A 22 -2.211 -5.620 -6.125 1.00 0.00 O ATOM 356 CB SER A 22 -0.815 -4.268 -8.622 1.00 0.00 C ATOM 357 OG SER A 22 0.500 -3.715 -8.502 1.00 0.00 O ATOM 0 H SER A 22 -1.098 -1.838 -8.119 1.00 0.00 H new ATOM 0 HA SER A 22 -2.818 -3.884 -7.898 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.756 -5.353 -8.542 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.209 -4.043 -9.613 1.00 0.00 H new ATOM 0 HG SER A 22 1.077 -4.089 -9.200 1.00 0.00 H new ATOM 363 N LYS A 23 -0.930 -3.997 -5.288 1.00 0.00 N ATOM 364 CA LYS A 23 -0.884 -4.504 -3.919 1.00 0.00 C ATOM 365 C LYS A 23 0.137 -5.597 -3.706 1.00 0.00 C ATOM 366 O LYS A 23 0.154 -6.230 -2.626 1.00 0.00 O ATOM 367 CB LYS A 23 -2.301 -4.993 -3.499 1.00 0.00 C ATOM 368 CG LYS A 23 -3.325 -3.844 -3.322 1.00 0.00 C ATOM 369 CD LYS A 23 -4.276 -4.011 -2.133 1.00 0.00 C ATOM 370 CE LYS A 23 -5.466 -3.057 -2.299 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.572 -3.760 -2.971 1.00 0.00 N ATOM 0 H LYS A 23 -0.325 -3.189 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.565 -3.675 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.674 -5.689 -4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.223 -5.547 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.782 -2.906 -3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.916 -3.759 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.626 -5.041 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.752 -3.799 -1.201 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.792 -2.693 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.168 -2.185 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.378 -3.112 -3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.258 -4.087 -3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.862 -4.578 -2.398 1.00 0.00 H new ATOM 385 N GLU A 24 0.973 -5.892 -4.681 1.00 0.00 N ATOM 386 CA GLU A 24 2.115 -6.779 -4.475 1.00 0.00 C ATOM 387 C GLU A 24 2.850 -6.428 -3.194 1.00 0.00 C ATOM 388 O GLU A 24 2.794 -5.304 -2.682 1.00 0.00 O ATOM 389 CB GLU A 24 3.080 -6.733 -5.694 1.00 0.00 C ATOM 390 CG GLU A 24 3.224 -5.388 -6.481 1.00 0.00 C ATOM 391 CD GLU A 24 4.137 -5.363 -7.709 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.465 -5.411 -7.399 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.752 -5.310 -8.765 1.00 0.00 O ATOM 0 H GLU A 24 0.887 -5.531 -5.631 1.00 0.00 H new ATOM 0 HA GLU A 24 1.737 -7.797 -4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.071 -7.020 -5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.758 -7.498 -6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.228 -5.081 -6.800 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.583 -4.631 -5.784 1.00 0.00 H new ATOM 400 N LYS A 25 3.585 -7.398 -2.678 1.00 0.00 N ATOM 401 CA LYS A 25 4.176 -7.294 -1.345 1.00 0.00 C ATOM 402 C LYS A 25 5.595 -7.816 -1.313 1.00 0.00 C ATOM 403 O LYS A 25 5.978 -8.701 -2.098 1.00 0.00 O ATOM 404 CB LYS A 25 3.289 -8.071 -0.332 1.00 0.00 C ATOM 405 CG LYS A 25 1.967 -7.340 0.012 1.00 0.00 C ATOM 406 CD LYS A 25 1.117 -8.018 1.090 1.00 0.00 C ATOM 407 CE LYS A 25 1.216 -9.541 0.930 1.00 0.00 C ATOM 408 NZ LYS A 25 0.047 -10.031 0.177 1.00 0.00 N ATOM 0 H LYS A 25 3.790 -8.273 -3.161 1.00 0.00 H new ATOM 0 HA LYS A 25 4.218 -6.240 -1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.056 -9.054 -0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.855 -8.234 0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.203 -6.328 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.371 -7.250 -0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.461 -7.722 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.078 -7.699 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.136 -9.804 0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.258 -10.019 1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.112 -11.063 0.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.824 -9.792 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.026 -9.584 -0.762 1.00 0.00 H new ATOM 422 N PRO A 26 6.399 -7.292 -0.409 1.00 0.00 N ATOM 423 CA PRO A 26 6.066 -6.163 0.568 1.00 0.00 C ATOM 424 C PRO A 26 5.776 -4.822 -0.068 1.00 0.00 C ATOM 425 O PRO A 26 4.857 -4.094 0.361 1.00 0.00 O ATOM 426 CB PRO A 26 7.284 -6.006 1.471 1.00 0.00 C ATOM 427 CG PRO A 26 8.416 -6.442 0.519 1.00 0.00 C ATOM 428 CD PRO A 26 7.808 -7.686 -0.150 1.00 0.00 C ATOM 0 HA PRO A 26 5.149 -6.443 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.410 -4.981 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.224 -6.638 2.357 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.660 -5.666 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.335 -6.676 1.057 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.329 -7.940 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.867 -8.559 0.500 1.00 0.00 H new ATOM 436 N LYS A 27 6.543 -4.430 -1.065 1.00 0.00 N ATOM 437 CA LYS A 27 6.287 -3.204 -1.815 1.00 0.00 C ATOM 438 C LYS A 27 5.645 -3.516 -3.146 1.00 0.00 C ATOM 439 O LYS A 27 5.964 -4.523 -3.796 1.00 0.00 O ATOM 440 CB LYS A 27 7.617 -2.422 -2.000 1.00 0.00 C ATOM 441 CG LYS A 27 8.876 -3.242 -1.623 1.00 0.00 C ATOM 442 CD LYS A 27 10.000 -3.213 -2.663 1.00 0.00 C ATOM 443 CE LYS A 27 9.954 -4.503 -3.492 1.00 0.00 C ATOM 444 NZ LYS A 27 10.789 -5.533 -2.848 1.00 0.00 N ATOM 0 H LYS A 27 7.362 -4.948 -1.383 1.00 0.00 H new ATOM 0 HA LYS A 27 5.590 -2.580 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.699 -2.102 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.586 -1.519 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.266 -2.867 -0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.581 -4.278 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.888 -2.345 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.967 -3.119 -2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.926 -4.855 -3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.311 -4.310 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.757 -6.407 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.771 -5.196 -2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.429 -5.724 -1.891 1.00 0.00 H new ATOM 458 N CYS A 28 4.706 -2.678 -3.554 1.00 0.00 N ATOM 459 CA CYS A 28 4.131 -2.784 -4.889 1.00 0.00 C ATOM 460 C CYS A 28 5.216 -2.726 -5.943 1.00 0.00 C ATOM 461 O CYS A 28 6.418 -2.660 -5.659 1.00 0.00 O ATOM 462 CB CYS A 28 3.072 -1.677 -5.120 1.00 0.00 C ATOM 463 SG CYS A 28 3.485 -0.037 -4.470 1.00 0.00 S ATOM 0 H CYS A 28 4.326 -1.921 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 28 3.631 -3.749 -4.972 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.896 -1.588 -6.192 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.134 -1.999 -4.669 1.00 0.00 H new ATOM 468 N ALA A 29 4.798 -2.703 -7.197 1.00 0.00 N ATOM 469 CA ALA A 29 5.700 -2.459 -8.319 1.00 0.00 C ATOM 470 C ALA A 29 6.300 -1.069 -8.213 1.00 0.00 C ATOM 471 O ALA A 29 7.462 -0.811 -8.539 1.00 0.00 O ATOM 472 CB ALA A 29 4.881 -2.621 -9.610 1.00 0.00 C ATOM 0 H ALA A 29 3.827 -2.852 -7.470 1.00 0.00 H new ATOM 0 HA ALA A 29 6.530 -3.166 -8.317 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.523 -2.446 -10.473 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.475 -3.631 -9.659 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.063 -1.901 -9.615 1.00 0.00 H new ATOM 478 N LYS A 30 5.470 -0.125 -7.803 1.00 0.00 N ATOM 479 CA LYS A 30 5.860 1.262 -7.534 1.00 0.00 C ATOM 480 C LYS A 30 7.099 1.414 -6.675 1.00 0.00 C ATOM 481 O LYS A 30 8.140 1.925 -7.120 1.00 0.00 O ATOM 482 CB LYS A 30 4.664 1.972 -6.826 1.00 0.00 C ATOM 483 CG LYS A 30 4.378 3.444 -7.180 1.00 0.00 C ATOM 484 CD LYS A 30 4.950 4.063 -8.450 1.00 0.00 C ATOM 485 CE LYS A 30 4.736 3.200 -9.702 1.00 0.00 C ATOM 486 NZ LYS A 30 3.307 3.156 -10.051 1.00 0.00 N ATOM 0 H LYS A 30 4.478 -0.300 -7.642 1.00 0.00 H new ATOM 0 HA LYS A 30 6.107 1.711 -8.496 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.763 1.397 -7.039 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.832 1.915 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.295 3.558 -7.227 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.726 4.049 -6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.490 5.039 -8.608 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.018 4.232 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.309 3.607 -10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.106 2.190 -9.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.175 2.569 -10.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.769 2.747 -9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.966 4.120 -10.240 1.00 0.00 H new ATOM 500 N CYS A 31 6.991 1.056 -5.405 1.00 0.00 N ATOM 501 CA CYS A 31 8.075 1.285 -4.448 1.00 0.00 C ATOM 502 C CYS A 31 9.329 0.561 -4.886 1.00 0.00 C ATOM 503 O CYS A 31 10.438 1.110 -4.846 1.00 0.00 O ATOM 504 CB CYS A 31 7.598 0.905 -3.030 1.00 0.00 C ATOM 505 SG CYS A 31 6.159 1.896 -2.566 1.00 0.00 S ATOM 0 H CYS A 31 6.166 0.606 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 31 8.340 2.342 -4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.345 -0.155 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.404 1.063 -2.313 1.00 0.00 H new ATOM 510 N LEU A 32 9.158 -0.655 -5.369 1.00 0.00 N ATOM 511 CA LEU A 32 10.306 -1.452 -5.810 1.00 0.00 C ATOM 512 C LEU A 32 11.058 -0.717 -6.905 1.00 0.00 C ATOM 513 O LEU A 32 12.293 -0.723 -6.979 1.00 0.00 O ATOM 514 CB LEU A 32 9.841 -2.864 -6.261 1.00 0.00 C ATOM 515 CG LEU A 32 10.918 -3.946 -6.540 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.313 -5.275 -7.023 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.931 -3.434 -7.573 1.00 0.00 C ATOM 0 H LEU A 32 8.253 -1.115 -5.469 1.00 0.00 H new ATOM 0 HA LEU A 32 10.995 -1.592 -4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.172 -3.253 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.250 -2.744 -7.169 1.00 0.00 H new ATOM 0 HG LEU A 32 11.420 -4.142 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.112 -5.994 -7.203 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.638 -5.665 -6.262 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.760 -5.108 -7.948 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.681 -4.203 -7.759 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.414 -3.198 -8.503 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.418 -2.537 -7.191 1.00 0.00 H new ATOM 529 N LYS A 33 10.305 -0.019 -7.734 1.00 0.00 N ATOM 530 CA LYS A 33 10.864 0.632 -8.921 1.00 0.00 C ATOM 531 C LYS A 33 11.639 1.884 -8.565 1.00 0.00 C ATOM 532 O LYS A 33 12.544 2.321 -9.287 1.00 0.00 O ATOM 533 CB LYS A 33 9.729 0.965 -9.929 1.00 0.00 C ATOM 534 CG LYS A 33 9.181 -0.282 -10.667 1.00 0.00 C ATOM 535 CD LYS A 33 9.852 -0.577 -12.012 1.00 0.00 C ATOM 536 CE LYS A 33 8.851 -1.284 -12.935 1.00 0.00 C ATOM 537 NZ LYS A 33 9.577 -2.197 -13.836 1.00 0.00 N ATOM 0 H LYS A 33 9.301 0.116 -7.613 1.00 0.00 H new ATOM 0 HA LYS A 33 11.564 -0.063 -9.384 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.912 1.453 -9.398 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.102 1.679 -10.663 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.298 -1.151 -10.020 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.112 -0.149 -10.831 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.195 0.350 -12.471 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.731 -1.203 -11.863 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.124 -1.841 -12.343 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.293 -0.549 -13.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.900 -2.677 -14.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.254 -1.654 -14.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.090 -2.905 -13.273 1.00 0.00 H new ATOM 551 N ASN A 34 11.269 2.496 -7.458 1.00 0.00 N ATOM 552 CA ASN A 34 11.903 3.724 -6.988 1.00 0.00 C ATOM 553 C ASN A 34 12.645 3.526 -5.687 1.00 0.00 C ATOM 554 O ASN A 34 13.166 4.491 -5.098 1.00 0.00 O ATOM 555 CB ASN A 34 10.805 4.820 -6.818 1.00 0.00 C ATOM 556 CG ASN A 34 10.427 5.637 -8.058 1.00 0.00 C ATOM 557 OD1 ASN A 34 9.218 5.523 -8.539 1.00 0.00 O flip ATOM 558 ND2 ASN A 34 11.209 6.404 -8.600 1.00 0.00 N flip ATOM 0 H ASN A 34 10.519 2.160 -6.854 1.00 0.00 H new ATOM 0 HA ASN A 34 12.641 4.032 -7.728 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.902 4.337 -6.445 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.138 5.514 -6.046 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.157 6.506 -8.238 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.914 6.942 -9.414 1.00 0.00 H new ATOM 565 N ASN A 35 12.748 2.297 -5.219 1.00 0.00 N ATOM 566 CA ASN A 35 13.288 2.022 -3.888 1.00 0.00 C ATOM 567 C ASN A 35 12.621 2.883 -2.840 1.00 0.00 C ATOM 568 O ASN A 35 13.114 3.955 -2.459 1.00 0.00 O ATOM 569 CB ASN A 35 14.825 2.266 -3.908 1.00 0.00 C ATOM 570 CG ASN A 35 15.591 2.149 -2.586 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.966 1.681 -1.542 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.756 2.498 -2.474 1.00 0.00 N flip ATOM 0 H ASN A 35 12.465 1.466 -5.738 1.00 0.00 H new ATOM 0 HA ASN A 35 13.087 0.983 -3.627 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.266 1.560 -4.612 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.999 3.265 -4.307 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.258 2.866 -3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.227 2.421 -1.572 1.00 0.00 H new ATOM 579 N TRP A 36 11.485 2.433 -2.348 1.00 0.00 N ATOM 580 CA TRP A 36 10.659 3.186 -1.401 1.00 0.00 C ATOM 581 C TRP A 36 10.297 2.321 -0.216 1.00 0.00 C ATOM 582 O TRP A 36 10.548 1.101 -0.197 1.00 0.00 O ATOM 583 CB TRP A 36 9.377 3.653 -2.146 1.00 0.00 C ATOM 584 CG TRP A 36 9.562 4.852 -3.086 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.625 5.776 -3.049 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.760 5.235 -4.140 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.496 6.751 -4.057 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.334 6.392 -4.724 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.577 4.667 -4.677 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.724 6.989 -5.848 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.021 5.247 -5.816 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.587 6.390 -6.400 1.00 0.00 C ATOM 0 H TRP A 36 11.096 1.522 -2.592 1.00 0.00 H new ATOM 0 HA TRP A 36 11.209 4.049 -1.026 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.988 2.815 -2.725 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.619 3.907 -1.405 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.437 5.741 -2.337 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.114 7.539 -4.252 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.118 3.806 -4.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.129 7.894 -6.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.138 4.808 -6.257 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.139 6.813 -7.287 1.00 0.00 H new ATOM 603 N GLU A 37 9.672 2.904 0.790 1.00 0.00 N ATOM 604 CA GLU A 37 9.424 2.213 2.055 1.00 0.00 C ATOM 605 C GLU A 37 7.975 1.806 2.184 1.00 0.00 C ATOM 606 O GLU A 37 7.277 2.166 3.140 1.00 0.00 O ATOM 607 CB GLU A 37 9.851 3.153 3.216 1.00 0.00 C ATOM 608 CG GLU A 37 10.293 2.482 4.558 1.00 0.00 C ATOM 609 CD GLU A 37 9.619 2.941 5.855 1.00 0.00 C ATOM 610 OE1 GLU A 37 8.374 3.050 5.763 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.241 3.179 6.882 1.00 0.00 O ATOM 0 H GLU A 37 9.322 3.862 0.761 1.00 0.00 H new ATOM 0 HA GLU A 37 10.009 1.294 2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.674 3.773 2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.018 3.822 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.132 1.408 4.462 1.00 0.00 H new ATOM 0 HG3 GLU A 37 11.366 2.635 4.669 1.00 0.00 H new ATOM 618 N CYS A 38 7.487 1.078 1.198 1.00 0.00 N ATOM 619 CA CYS A 38 6.105 0.613 1.144 1.00 0.00 C ATOM 620 C CYS A 38 5.573 0.120 2.473 1.00 0.00 C ATOM 621 O CYS A 38 5.889 -0.972 2.960 1.00 0.00 O ATOM 622 CB CYS A 38 5.985 -0.485 0.065 1.00 0.00 C ATOM 623 SG CYS A 38 4.232 -0.771 -0.298 1.00 0.00 S ATOM 0 H CYS A 38 8.045 0.786 0.396 1.00 0.00 H new ATOM 0 HA CYS A 38 5.485 1.472 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.512 -0.182 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.452 -1.406 0.413 1.00 0.00 H new ATOM 628 N ARG A 39 4.714 0.925 3.070 1.00 0.00 N ATOM 629 CA ARG A 39 3.871 0.501 4.186 1.00 0.00 C ATOM 630 C ARG A 39 2.501 0.110 3.675 1.00 0.00 C ATOM 631 O ARG A 39 2.216 0.195 2.463 1.00 0.00 O ATOM 632 CB ARG A 39 3.809 1.628 5.254 1.00 0.00 C ATOM 633 CG ARG A 39 4.431 1.257 6.629 1.00 0.00 C ATOM 634 CD ARG A 39 4.313 2.385 7.661 1.00 0.00 C ATOM 635 NE ARG A 39 5.663 2.644 8.225 1.00 0.00 N ATOM 636 CZ ARG A 39 6.004 3.697 8.955 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.190 4.656 9.285 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.222 3.768 9.361 1.00 0.00 N ATOM 0 H ARG A 39 4.576 1.898 2.797 1.00 0.00 H new ATOM 0 HA ARG A 39 4.299 -0.379 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.322 2.507 4.864 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.767 1.908 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.939 0.365 7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.483 1.006 6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.917 3.287 7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.618 2.104 8.453 1.00 0.00 H new ATOM 0 HE ARG A 39 6.389 1.953 8.034 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.218 4.628 8.979 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.524 5.437 9.850 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.884 3.031 9.119 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.526 4.562 9.925 1.00 0.00 H new ATOM 652 N TYR A 40 1.630 -0.406 4.528 1.00 0.00 N ATOM 653 CA TYR A 40 0.244 -0.672 4.138 1.00 0.00 C ATOM 654 C TYR A 40 -0.764 -0.276 5.193 1.00 0.00 C ATOM 655 O TYR A 40 -1.866 0.214 4.847 1.00 0.00 O ATOM 656 CB TYR A 40 0.055 -2.181 3.796 1.00 0.00 C ATOM 657 CG TYR A 40 0.406 -2.575 2.340 1.00 0.00 C ATOM 658 CD1 TYR A 40 -0.057 -1.808 1.265 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.265 -3.652 2.095 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.341 -2.113 -0.036 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.660 -3.953 0.794 1.00 0.00 C ATOM 662 CZ TYR A 40 1.370 -3.043 -0.226 1.00 0.00 C ATOM 663 OH TYR A 40 2.076 -3.060 -1.394 1.00 0.00 O ATOM 0 H TYR A 40 1.852 -0.650 5.493 1.00 0.00 H new ATOM 0 HA TYR A 40 0.057 -0.054 3.260 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.672 -2.771 4.474 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.982 -2.454 3.990 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.724 -0.978 1.444 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.623 -4.252 2.918 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.136 -1.640 -0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.181 -4.874 0.577 1.00 0.00 H new ATOM 0 HH TYR A 40 2.208 -3.987 -1.683 1.00 0.00 H new ATOM 673 N SER A 41 -0.449 -0.421 6.465 1.00 0.00 N ATOM 674 CA SER A 41 -1.400 -0.111 7.533 1.00 0.00 C ATOM 675 C SER A 41 -0.870 -0.488 8.897 1.00 0.00 C ATOM 676 O SER A 41 -0.118 -1.444 9.080 1.00 0.00 O ATOM 677 CB SER A 41 -2.768 -0.787 7.258 1.00 0.00 C ATOM 678 OG SER A 41 -3.782 0.146 6.866 1.00 0.00 O ATOM 0 H SER A 41 0.459 -0.752 6.792 1.00 0.00 H new ATOM 0 HA SER A 41 -1.543 0.970 7.539 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.647 -1.535 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.094 -1.314 8.155 1.00 0.00 H new ATOM 0 HG SER A 41 -3.545 0.543 6.002 1.00 0.00 H new ATOM 684 N PRO A 42 -1.270 0.280 9.893 1.00 0.00 N ATOM 685 CA PRO A 42 -0.954 0.119 11.379 1.00 0.00 C ATOM 686 C PRO A 42 -1.996 -0.630 12.179 1.00 0.00 C ATOM 687 O PRO A 42 -1.854 -1.834 12.453 1.00 0.00 O ATOM 688 CB PRO A 42 -0.843 1.533 11.926 1.00 0.00 C ATOM 689 CG PRO A 42 -1.639 2.401 10.943 1.00 0.00 C ATOM 690 CD PRO A 42 -2.122 1.490 9.814 1.00 0.00 C ATOM 0 HA PRO A 42 -0.046 -0.477 11.471 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.253 1.600 12.934 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.197 1.854 11.983 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.485 2.871 11.445 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.016 3.203 10.548 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.175 1.238 9.936 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.022 1.979 8.845 1.00 0.00 H new ATOM 698 N LYS A 43 -3.071 0.039 12.549 1.00 0.00 N ATOM 699 CA LYS A 43 -4.133 -0.573 13.345 1.00 0.00 C ATOM 700 C LYS A 43 -5.326 0.347 13.463 1.00 0.00 C ATOM 701 O LYS A 43 -5.224 1.604 13.313 1.00 0.00 O ATOM 702 CB LYS A 43 -3.585 -0.949 14.750 1.00 0.00 C ATOM 703 CG LYS A 43 -3.385 0.270 15.685 1.00 0.00 C ATOM 704 CD LYS A 43 -3.525 -0.031 17.181 1.00 0.00 C ATOM 705 CE LYS A 43 -4.997 -0.314 17.508 1.00 0.00 C ATOM 706 NZ LYS A 43 -5.258 0.016 18.920 1.00 0.00 N ATOM 707 OXT LYS A 43 -6.437 -0.211 13.726 1.00 0.00 O ATOM 0 H LYS A 43 -3.238 1.017 12.311 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.467 -1.479 12.840 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.273 -1.650 15.223 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.633 -1.466 14.633 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.395 0.688 15.505 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.109 1.039 15.415 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.910 -0.890 17.450 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.166 0.814 17.768 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.645 0.276 16.860 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.227 -1.363 17.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.256 -0.176 19.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.649 -0.565 19.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.054 1.022 19.085 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.206 0.798 -3.844 1.00 0.00 CD HETATM 723 CD CD A 45 4.046 0.709 -2.236 1.00 0.00 CD