USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN :FLIP amide:sc= -7.62! C(o=-20!,f=-18!) USER MOD Set 1.2: A 16 HIS : no HE2:sc= -9.61! C(o=-18!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot -178:sc= 0.935 USER MOD Set 1.4: A 36 CYS SG : rot -144:sc= -1.51 USER MOD Set 1.5: A 39 CYS SG : rot -0:sc= -0.0863 USER MOD Set 2.1: A 10 CYS SG : rot 110:sc= -0.068! USER MOD Set 2.2: A 13 CYS SG : rot -71:sc= -4.96! USER MOD Set 2.3: A 25 HIS :FLIP no HE2:sc= -23.6! C(o=-38!,f=-35!) USER MOD Set 2.4: A 29 CYS SG : rot 113:sc= -6.35! USER MOD Single : A 9 ASN : amide:sc= -3.51! C(o=-3.5!,f=-5.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.907! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0153 (180deg=-0.144) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N ASN A 9 -19.656 7.366 -8.616 1.00 0.00 N ATOM 125 CA ASN A 9 -20.733 6.866 -9.518 1.00 0.00 C ATOM 126 C ASN A 9 -21.475 5.727 -8.837 1.00 0.00 C ATOM 127 O ASN A 9 -20.963 5.079 -7.946 1.00 0.00 O ATOM 128 CB ASN A 9 -20.021 6.370 -10.774 1.00 0.00 C ATOM 129 CG ASN A 9 -19.055 5.242 -10.409 1.00 0.00 C ATOM 130 OD1 ASN A 9 -19.324 4.458 -9.521 1.00 0.00 O ATOM 131 ND2 ASN A 9 -17.931 5.127 -11.063 1.00 0.00 N ATOM 0 HA ASN A 9 -21.465 7.637 -9.758 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -20.751 6.015 -11.501 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -19.477 7.190 -11.243 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -17.279 4.379 -10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.705 5.785 -11.809 1.00 0.00 H new ATOM 138 N CYS A 10 -22.679 5.482 -9.249 1.00 0.00 N ATOM 139 CA CYS A 10 -23.466 4.387 -8.626 1.00 0.00 C ATOM 140 C CYS A 10 -22.926 3.030 -9.077 1.00 0.00 C ATOM 141 O CYS A 10 -22.733 2.788 -10.257 1.00 0.00 O ATOM 142 CB CYS A 10 -24.879 4.577 -9.150 1.00 0.00 C ATOM 143 SG CYS A 10 -25.922 3.256 -8.517 1.00 0.00 S ATOM 0 H CYS A 10 -23.156 5.992 -9.992 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.418 4.413 -7.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -25.269 5.546 -8.839 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -24.881 4.568 -10.240 1.00 0.00 H new ATOM 0 HG CYS A 10 -26.756 3.741 -7.646 1.00 0.00 H new ATOM 148 N ALA A 11 -22.679 2.135 -8.162 1.00 0.00 N ATOM 149 CA ALA A 11 -22.150 0.814 -8.586 1.00 0.00 C ATOM 150 C ALA A 11 -23.291 -0.122 -8.982 1.00 0.00 C ATOM 151 O ALA A 11 -23.112 -1.061 -9.727 1.00 0.00 O ATOM 152 CB ALA A 11 -21.386 0.256 -7.389 1.00 0.00 C ATOM 0 H ALA A 11 -22.818 2.258 -7.159 1.00 0.00 H new ATOM 0 HA ALA A 11 -21.503 0.909 -9.458 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -20.972 -0.720 -7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -20.576 0.936 -7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -22.063 0.153 -6.541 1.00 0.00 H new ATOM 158 N ARG A 12 -24.464 0.135 -8.510 1.00 0.00 N ATOM 159 CA ARG A 12 -25.612 -0.730 -8.883 1.00 0.00 C ATOM 160 C ARG A 12 -25.777 -0.736 -10.387 1.00 0.00 C ATOM 161 O ARG A 12 -25.948 -1.766 -11.009 1.00 0.00 O ATOM 162 CB ARG A 12 -26.801 -0.045 -8.230 1.00 0.00 C ATOM 163 CG ARG A 12 -28.043 -0.901 -8.410 1.00 0.00 C ATOM 164 CD ARG A 12 -28.611 -1.283 -7.040 1.00 0.00 C ATOM 165 NE ARG A 12 -27.431 -1.708 -6.237 1.00 0.00 N ATOM 166 CZ ARG A 12 -27.259 -1.240 -5.031 1.00 0.00 C ATOM 167 NH1 ARG A 12 -27.557 0.003 -4.764 1.00 0.00 N ATOM 168 NH2 ARG A 12 -26.788 -2.013 -4.090 1.00 0.00 N ATOM 0 H ARG A 12 -24.685 0.907 -7.880 1.00 0.00 H new ATOM 0 HA ARG A 12 -25.493 -1.767 -8.568 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -26.606 0.112 -7.169 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -26.957 0.938 -8.675 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -28.791 -0.356 -8.985 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -27.798 -1.800 -8.976 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -29.121 -0.439 -6.575 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -29.340 -2.088 -7.126 1.00 0.00 H new ATOM 0 HE ARG A 12 -26.757 -2.365 -6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -27.924 0.608 -5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -27.422 0.369 -3.821 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -26.554 -2.984 -4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -26.654 -1.646 -3.148 1.00 0.00 H new ATOM 182 N CYS A 13 -25.760 0.415 -10.968 1.00 0.00 N ATOM 183 CA CYS A 13 -25.951 0.497 -12.440 1.00 0.00 C ATOM 184 C CYS A 13 -24.636 0.267 -13.227 1.00 0.00 C ATOM 185 O CYS A 13 -24.678 -0.119 -14.382 1.00 0.00 O ATOM 186 CB CYS A 13 -26.544 1.893 -12.676 1.00 0.00 C ATOM 187 SG CYS A 13 -25.461 3.138 -12.027 1.00 0.00 S ATOM 0 H CYS A 13 -25.623 1.308 -10.494 1.00 0.00 H new ATOM 0 HA CYS A 13 -26.610 -0.290 -12.806 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -26.698 2.055 -13.743 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -27.521 1.966 -12.199 1.00 0.00 H new ATOM 0 HG CYS A 13 -25.479 3.095 -10.728 1.00 0.00 H new ATOM 192 N ARG A 14 -23.463 0.451 -12.654 1.00 0.00 N ATOM 193 CA ARG A 14 -22.241 0.175 -13.493 1.00 0.00 C ATOM 194 C ARG A 14 -22.171 -1.309 -13.826 1.00 0.00 C ATOM 195 O ARG A 14 -21.575 -1.719 -14.802 1.00 0.00 O ATOM 196 CB ARG A 14 -21.008 0.560 -12.668 1.00 0.00 C ATOM 197 CG ARG A 14 -21.071 -0.076 -11.277 1.00 0.00 C ATOM 198 CD ARG A 14 -20.902 -1.598 -11.327 1.00 0.00 C ATOM 199 NE ARG A 14 -19.788 -1.899 -10.384 1.00 0.00 N ATOM 200 CZ ARG A 14 -18.928 -2.838 -10.672 1.00 0.00 C ATOM 201 NH1 ARG A 14 -18.456 -2.945 -11.884 1.00 0.00 N ATOM 202 NH2 ARG A 14 -18.538 -3.673 -9.747 1.00 0.00 N ATOM 0 H ARG A 14 -23.300 0.762 -11.697 1.00 0.00 H new ATOM 0 HA ARG A 14 -22.283 0.747 -14.420 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -20.104 0.235 -13.182 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -20.949 1.645 -12.576 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.292 0.354 -10.648 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -22.026 0.166 -10.812 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -21.819 -2.106 -11.028 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.665 -1.935 -12.336 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.698 -1.372 -9.515 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -18.759 -2.294 -12.609 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -17.784 -3.679 -12.107 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.905 -3.592 -8.799 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.866 -4.407 -9.973 1.00 0.00 H new ATOM 216 N ASN A 15 -22.748 -2.113 -12.989 1.00 0.00 N ATOM 217 CA ASN A 15 -22.704 -3.578 -13.190 1.00 0.00 C ATOM 218 C ASN A 15 -23.048 -3.913 -14.626 1.00 0.00 C ATOM 219 O ASN A 15 -22.541 -4.848 -15.214 1.00 0.00 O ATOM 220 CB ASN A 15 -23.778 -4.094 -12.249 1.00 0.00 C ATOM 221 CG ASN A 15 -23.265 -3.976 -10.825 1.00 0.00 C ATOM 222 OD1 ASN A 15 -23.967 -3.299 -9.970 1.00 0.00 O flip ATOM 223 ND2 ASN A 15 -22.220 -4.495 -10.491 1.00 0.00 N flip ATOM 0 H ASN A 15 -23.258 -1.811 -12.159 1.00 0.00 H new ATOM 0 HA ASN A 15 -21.724 -4.014 -12.994 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -24.696 -3.519 -12.370 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -24.019 -5.132 -12.481 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -21.674 -5.026 -11.170 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -21.888 -4.401 -9.531 1.00 0.00 H new ATOM 230 N HIS A 16 -23.935 -3.157 -15.171 1.00 0.00 N ATOM 231 CA HIS A 16 -24.382 -3.397 -16.560 1.00 0.00 C ATOM 232 C HIS A 16 -23.707 -2.428 -17.532 1.00 0.00 C ATOM 233 O HIS A 16 -23.775 -2.597 -18.734 1.00 0.00 O ATOM 234 CB HIS A 16 -25.879 -3.177 -16.460 1.00 0.00 C ATOM 235 CG HIS A 16 -26.402 -4.156 -15.467 1.00 0.00 C ATOM 236 ND1 HIS A 16 -26.977 -5.363 -15.841 1.00 0.00 N ATOM 237 CD2 HIS A 16 -26.401 -4.140 -14.107 1.00 0.00 C ATOM 238 CE1 HIS A 16 -27.292 -6.020 -14.713 1.00 0.00 C ATOM 239 NE2 HIS A 16 -26.964 -5.312 -13.637 1.00 0.00 N ATOM 0 H HIS A 16 -24.381 -2.365 -14.708 1.00 0.00 H new ATOM 0 HA HIS A 16 -24.127 -4.383 -16.948 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -26.098 -2.156 -16.146 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -26.355 -3.321 -17.430 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -27.131 -5.690 -16.795 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -26.020 -3.338 -13.491 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -27.752 -6.997 -14.684 1.00 0.00 H new ATOM 247 N GLY A 17 -23.040 -1.425 -17.030 1.00 0.00 N ATOM 248 CA GLY A 17 -22.350 -0.469 -17.943 1.00 0.00 C ATOM 249 C GLY A 17 -22.966 0.915 -17.794 1.00 0.00 C ATOM 250 O GLY A 17 -23.023 1.688 -18.729 1.00 0.00 O ATOM 0 H GLY A 17 -22.943 -1.226 -16.034 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -21.286 -0.431 -17.710 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -22.438 -0.808 -18.975 1.00 0.00 H new ATOM 254 N LEU A 18 -23.435 1.232 -16.625 1.00 0.00 N ATOM 255 CA LEU A 18 -24.058 2.563 -16.413 1.00 0.00 C ATOM 256 C LEU A 18 -23.095 3.480 -15.645 1.00 0.00 C ATOM 257 O LEU A 18 -22.238 3.025 -14.913 1.00 0.00 O ATOM 258 CB LEU A 18 -25.308 2.260 -15.586 1.00 0.00 C ATOM 259 CG LEU A 18 -26.480 3.094 -16.097 1.00 0.00 C ATOM 260 CD1 LEU A 18 -26.156 4.571 -15.928 1.00 0.00 C ATOM 261 CD2 LEU A 18 -26.715 2.785 -17.578 1.00 0.00 C ATOM 0 H LEU A 18 -23.414 0.626 -15.805 1.00 0.00 H new ATOM 0 HA LEU A 18 -24.296 3.078 -17.344 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -25.549 1.199 -15.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -25.123 2.482 -14.535 1.00 0.00 H new ATOM 0 HG LEU A 18 -27.379 2.852 -15.530 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -26.990 5.170 -16.292 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -25.986 4.788 -14.873 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -25.259 4.814 -16.498 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -27.552 3.379 -17.945 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -25.818 3.030 -18.147 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -26.943 1.726 -17.697 1.00 0.00 H new ATOM 273 N LYS A 19 -23.238 4.767 -15.805 1.00 0.00 N ATOM 274 CA LYS A 19 -22.352 5.728 -15.093 1.00 0.00 C ATOM 275 C LYS A 19 -23.129 7.020 -14.852 1.00 0.00 C ATOM 276 O LYS A 19 -23.180 7.899 -15.690 1.00 0.00 O ATOM 277 CB LYS A 19 -21.171 5.966 -16.031 1.00 0.00 C ATOM 278 CG LYS A 19 -19.887 6.083 -15.210 1.00 0.00 C ATOM 279 CD LYS A 19 -19.665 4.792 -14.417 1.00 0.00 C ATOM 280 CE LYS A 19 -18.178 4.432 -14.436 1.00 0.00 C ATOM 281 NZ LYS A 19 -18.126 3.030 -14.933 1.00 0.00 N ATOM 0 H LYS A 19 -23.940 5.198 -16.407 1.00 0.00 H new ATOM 0 HA LYS A 19 -22.010 5.359 -14.126 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.087 5.145 -16.743 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -21.330 6.876 -16.610 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.038 6.268 -15.868 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -19.954 6.932 -14.530 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.006 4.920 -13.390 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.252 3.982 -14.849 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.618 5.103 -15.088 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.739 4.514 -13.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.136 2.713 -14.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.661 2.413 -14.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.544 2.983 -15.884 1.00 0.00 H new ATOM 295 N ILE A 20 -23.770 7.115 -13.728 1.00 0.00 N ATOM 296 CA ILE A 20 -24.597 8.323 -13.427 1.00 0.00 C ATOM 297 C ILE A 20 -23.899 9.235 -12.398 1.00 0.00 C ATOM 298 O ILE A 20 -24.388 10.304 -12.090 1.00 0.00 O ATOM 299 CB ILE A 20 -25.950 7.766 -12.896 1.00 0.00 C ATOM 300 CG1 ILE A 20 -26.094 7.981 -11.393 1.00 0.00 C ATOM 301 CG2 ILE A 20 -26.099 6.277 -13.237 1.00 0.00 C ATOM 302 CD1 ILE A 20 -25.560 6.777 -10.667 1.00 0.00 C ATOM 0 H ILE A 20 -23.761 6.406 -12.995 1.00 0.00 H new ATOM 0 HA ILE A 20 -24.746 8.949 -14.307 1.00 0.00 H new ATOM 0 HB ILE A 20 -26.747 8.320 -13.392 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -25.550 8.875 -11.088 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -27.141 8.141 -11.135 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -27.052 5.910 -12.856 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -26.066 6.146 -14.319 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -25.285 5.716 -12.779 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -25.661 6.926 -9.592 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -26.123 5.893 -10.965 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -24.508 6.638 -10.917 1.00 0.00 H new ATOM 314 N THR A 21 -22.782 8.812 -11.850 1.00 0.00 N ATOM 315 CA THR A 21 -22.058 9.643 -10.817 1.00 0.00 C ATOM 316 C THR A 21 -22.732 9.504 -9.440 1.00 0.00 C ATOM 317 O THR A 21 -22.302 10.076 -8.458 1.00 0.00 O ATOM 318 CB THR A 21 -22.138 11.092 -11.305 1.00 0.00 C ATOM 319 OG1 THR A 21 -22.044 11.118 -12.723 1.00 0.00 O ATOM 320 CG2 THR A 21 -20.995 11.905 -10.697 1.00 0.00 C ATOM 0 H THR A 21 -22.334 7.923 -12.072 1.00 0.00 H new ATOM 0 HA THR A 21 -21.024 9.317 -10.702 1.00 0.00 H new ATOM 0 HB THR A 21 -23.089 11.527 -10.996 1.00 0.00 H new ATOM 0 HG1 THR A 21 -22.097 12.045 -13.037 1.00 0.00 H new ATOM 0 HG21 THR A 21 -21.055 12.936 -11.047 1.00 0.00 H new ATOM 0 HG22 THR A 21 -21.073 11.886 -9.610 1.00 0.00 H new ATOM 0 HG23 THR A 21 -20.041 11.474 -11.000 1.00 0.00 H new ATOM 328 N LEU A 22 -23.777 8.731 -9.377 1.00 0.00 N ATOM 329 CA LEU A 22 -24.509 8.502 -8.084 1.00 0.00 C ATOM 330 C LEU A 22 -24.903 9.832 -7.423 1.00 0.00 C ATOM 331 O LEU A 22 -25.287 9.873 -6.273 1.00 0.00 O ATOM 332 CB LEU A 22 -23.524 7.704 -7.224 1.00 0.00 C ATOM 333 CG LEU A 22 -23.899 7.803 -5.743 1.00 0.00 C ATOM 334 CD1 LEU A 22 -25.365 7.410 -5.559 1.00 0.00 C ATOM 335 CD2 LEU A 22 -23.014 6.854 -4.934 1.00 0.00 C ATOM 0 H LEU A 22 -24.169 8.235 -10.178 1.00 0.00 H new ATOM 0 HA LEU A 22 -25.448 7.968 -8.225 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -23.524 6.660 -7.536 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.513 8.082 -7.375 1.00 0.00 H new ATOM 0 HG LEU A 22 -23.752 8.826 -5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.631 7.481 -4.504 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.997 8.082 -6.139 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.513 6.386 -5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -23.278 6.921 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -23.164 5.832 -5.281 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -21.968 7.131 -5.065 1.00 0.00 H new ATOM 347 N LYS A 23 -24.848 10.919 -8.142 1.00 0.00 N ATOM 348 CA LYS A 23 -25.257 12.216 -7.533 1.00 0.00 C ATOM 349 C LYS A 23 -26.780 12.246 -7.407 1.00 0.00 C ATOM 350 O LYS A 23 -27.486 12.285 -8.396 1.00 0.00 O ATOM 351 CB LYS A 23 -24.773 13.293 -8.507 1.00 0.00 C ATOM 352 CG LYS A 23 -23.286 13.562 -8.274 1.00 0.00 C ATOM 353 CD LYS A 23 -23.110 14.394 -7.002 1.00 0.00 C ATOM 354 CE LYS A 23 -22.619 13.493 -5.867 1.00 0.00 C ATOM 355 NZ LYS A 23 -21.132 13.542 -5.954 1.00 0.00 N ATOM 0 H LYS A 23 -24.541 10.966 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 23 -24.838 12.368 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -24.938 12.969 -9.535 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -25.346 14.210 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -22.745 12.620 -8.183 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -22.863 14.091 -9.128 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -22.396 15.199 -7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -24.055 14.861 -6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -22.970 13.850 -4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -22.988 12.474 -5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.721 12.947 -5.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -20.827 13.190 -6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -20.809 14.523 -5.833 1.00 0.00 H new ATOM 369 N GLY A 24 -27.304 12.198 -6.206 1.00 0.00 N ATOM 370 CA GLY A 24 -28.789 12.187 -6.056 1.00 0.00 C ATOM 371 C GLY A 24 -29.334 11.155 -7.040 1.00 0.00 C ATOM 372 O GLY A 24 -30.062 11.474 -7.958 1.00 0.00 O ATOM 0 H GLY A 24 -26.774 12.166 -5.335 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -29.071 11.931 -5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -29.204 13.173 -6.264 1.00 0.00 H new ATOM 376 N HIS A 25 -28.929 9.927 -6.880 1.00 0.00 N ATOM 377 CA HIS A 25 -29.353 8.860 -7.829 1.00 0.00 C ATOM 378 C HIS A 25 -30.099 7.729 -7.109 1.00 0.00 C ATOM 379 O HIS A 25 -31.266 7.852 -6.798 1.00 0.00 O ATOM 380 CB HIS A 25 -28.021 8.378 -8.392 1.00 0.00 C ATOM 381 CG HIS A 25 -28.199 7.196 -9.301 1.00 0.00 C ATOM 382 ND1 HIS A 25 -27.691 5.924 -9.244 1.00 0.00 N flip ATOM 383 CD2 HIS A 25 -28.857 7.285 -10.519 1.00 0.00 C flip ATOM 384 CE1 HIS A 25 -28.007 5.246 -10.400 1.00 0.00 C flip ATOM 385 NE2 HIS A 25 -28.699 6.103 -11.142 1.00 0.00 N flip ATOM 0 H HIS A 25 -28.317 9.614 -6.126 1.00 0.00 H new ATOM 0 HA HIS A 25 -30.049 9.209 -8.592 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -27.542 9.190 -8.940 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -27.355 8.110 -7.572 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -27.159 5.538 -8.464 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -29.395 8.142 -10.896 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -27.746 4.228 -10.651 1.00 0.00 H new ATOM 393 N LYS A 26 -29.444 6.624 -6.854 1.00 0.00 N ATOM 394 CA LYS A 26 -30.128 5.491 -6.172 1.00 0.00 C ATOM 395 C LYS A 26 -31.518 5.283 -6.781 1.00 0.00 C ATOM 396 O LYS A 26 -31.674 4.590 -7.768 1.00 0.00 O ATOM 397 CB LYS A 26 -30.230 5.910 -4.706 1.00 0.00 C ATOM 398 CG LYS A 26 -28.828 5.975 -4.097 1.00 0.00 C ATOM 399 CD LYS A 26 -28.933 6.044 -2.573 1.00 0.00 C ATOM 400 CE LYS A 26 -29.487 4.722 -2.037 1.00 0.00 C ATOM 401 NZ LYS A 26 -30.820 5.067 -1.468 1.00 0.00 N ATOM 0 H LYS A 26 -28.465 6.461 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 26 -29.589 4.550 -6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -30.718 6.881 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.845 5.199 -4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -28.251 5.099 -4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -28.297 6.848 -4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -27.953 6.242 -2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.583 6.868 -2.280 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -29.576 3.980 -2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -28.831 4.298 -1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -31.374 4.198 -1.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -30.694 5.547 -0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.324 5.698 -2.123 1.00 0.00 H new ATOM 415 N ARG A 27 -32.528 5.885 -6.215 1.00 0.00 N ATOM 416 CA ARG A 27 -33.898 5.725 -6.781 1.00 0.00 C ATOM 417 C ARG A 27 -33.855 5.938 -8.298 1.00 0.00 C ATOM 418 O ARG A 27 -34.697 5.455 -9.030 1.00 0.00 O ATOM 419 CB ARG A 27 -34.736 6.813 -6.107 1.00 0.00 C ATOM 420 CG ARG A 27 -36.222 6.470 -6.230 1.00 0.00 C ATOM 421 CD ARG A 27 -36.727 5.894 -4.905 1.00 0.00 C ATOM 422 NE ARG A 27 -37.498 7.000 -4.270 1.00 0.00 N ATOM 423 CZ ARG A 27 -36.871 8.020 -3.752 1.00 0.00 C ATOM 424 NH1 ARG A 27 -36.297 7.909 -2.585 1.00 0.00 N ATOM 425 NH2 ARG A 27 -36.819 9.152 -4.400 1.00 0.00 N ATOM 0 H ARG A 27 -32.465 6.479 -5.388 1.00 0.00 H new ATOM 0 HA ARG A 27 -34.312 4.732 -6.605 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -34.459 6.900 -5.056 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -34.536 7.779 -6.571 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -36.791 7.362 -6.491 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -36.374 5.749 -7.033 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -37.356 5.019 -5.070 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -35.899 5.577 -4.272 1.00 0.00 H new ATOM 0 HE ARG A 27 -38.517 6.959 -4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -36.339 7.025 -2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -35.807 8.706 -2.180 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -37.269 9.239 -5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -36.329 9.949 -3.995 1.00 0.00 H new ATOM 439 N TYR A 28 -32.873 6.656 -8.772 1.00 0.00 N ATOM 440 CA TYR A 28 -32.758 6.905 -10.238 1.00 0.00 C ATOM 441 C TYR A 28 -31.858 5.848 -10.879 1.00 0.00 C ATOM 442 O TYR A 28 -31.349 6.030 -11.967 1.00 0.00 O ATOM 443 CB TYR A 28 -32.107 8.284 -10.347 1.00 0.00 C ATOM 444 CG TYR A 28 -32.921 9.299 -9.573 1.00 0.00 C ATOM 445 CD1 TYR A 28 -34.254 9.028 -9.233 1.00 0.00 C ATOM 446 CD2 TYR A 28 -32.337 10.513 -9.192 1.00 0.00 C ATOM 447 CE1 TYR A 28 -34.999 9.971 -8.517 1.00 0.00 C ATOM 448 CE2 TYR A 28 -33.084 11.456 -8.475 1.00 0.00 C ATOM 449 CZ TYR A 28 -34.415 11.185 -8.138 1.00 0.00 C ATOM 450 OH TYR A 28 -35.151 12.115 -7.431 1.00 0.00 O ATOM 0 H TYR A 28 -32.142 7.083 -8.204 1.00 0.00 H new ATOM 0 HA TYR A 28 -33.722 6.860 -10.745 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -31.089 8.248 -9.958 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -32.038 8.582 -11.393 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -34.706 8.091 -9.524 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -31.310 10.722 -9.451 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -36.026 9.762 -8.256 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -32.633 12.393 -8.182 1.00 0.00 H new ATOM 0 HH TYR A 28 -34.595 12.901 -7.247 1.00 0.00 H new ATOM 460 N CYS A 29 -31.647 4.753 -10.208 1.00 0.00 N ATOM 461 CA CYS A 29 -30.764 3.695 -10.774 1.00 0.00 C ATOM 462 C CYS A 29 -31.568 2.666 -11.562 1.00 0.00 C ATOM 463 O CYS A 29 -32.338 1.921 -11.002 1.00 0.00 O ATOM 464 CB CYS A 29 -30.137 3.005 -9.564 1.00 0.00 C ATOM 465 SG CYS A 29 -28.802 1.923 -10.130 1.00 0.00 S ATOM 0 H CYS A 29 -32.046 4.543 -9.293 1.00 0.00 H new ATOM 0 HA CYS A 29 -30.029 4.126 -11.453 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -29.750 3.747 -8.866 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -30.890 2.426 -9.029 1.00 0.00 H new ATOM 0 HG CYS A 29 -27.662 2.384 -9.709 1.00 0.00 H new ATOM 470 N LYS A 30 -31.368 2.572 -12.844 1.00 0.00 N ATOM 471 CA LYS A 30 -32.109 1.530 -13.606 1.00 0.00 C ATOM 472 C LYS A 30 -31.881 0.183 -12.909 1.00 0.00 C ATOM 473 O LYS A 30 -32.642 -0.752 -13.049 1.00 0.00 O ATOM 474 CB LYS A 30 -31.492 1.536 -15.005 1.00 0.00 C ATOM 475 CG LYS A 30 -32.596 1.699 -16.052 1.00 0.00 C ATOM 476 CD LYS A 30 -32.708 0.419 -16.881 1.00 0.00 C ATOM 477 CE LYS A 30 -33.729 0.624 -18.001 1.00 0.00 C ATOM 478 NZ LYS A 30 -35.045 0.299 -17.382 1.00 0.00 N ATOM 0 H LYS A 30 -30.737 3.158 -13.390 1.00 0.00 H new ATOM 0 HA LYS A 30 -33.183 1.708 -13.659 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -30.771 2.349 -15.092 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -30.948 0.608 -15.177 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -33.547 1.912 -15.563 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -32.374 2.546 -16.701 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -31.737 0.160 -17.303 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -33.012 -0.413 -16.246 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -33.709 1.649 -18.372 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -33.520 -0.026 -18.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -35.799 0.416 -18.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -35.036 -0.685 -17.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -35.219 0.939 -16.581 1.00 0.00 H new ATOM 492 N PHE A 31 -30.821 0.106 -12.149 1.00 0.00 N ATOM 493 CA PHE A 31 -30.475 -1.138 -11.403 1.00 0.00 C ATOM 494 C PHE A 31 -30.810 -0.936 -9.919 1.00 0.00 C ATOM 495 O PHE A 31 -30.373 -1.671 -9.058 1.00 0.00 O ATOM 496 CB PHE A 31 -28.962 -1.267 -11.653 1.00 0.00 C ATOM 497 CG PHE A 31 -28.764 -1.215 -13.142 1.00 0.00 C ATOM 498 CD1 PHE A 31 -28.698 0.023 -13.789 1.00 0.00 C ATOM 499 CD2 PHE A 31 -28.693 -2.398 -13.882 1.00 0.00 C ATOM 500 CE1 PHE A 31 -28.550 0.081 -15.175 1.00 0.00 C ATOM 501 CE2 PHE A 31 -28.552 -2.343 -15.271 1.00 0.00 C ATOM 502 CZ PHE A 31 -28.478 -1.102 -15.921 1.00 0.00 C ATOM 0 H PHE A 31 -30.164 0.874 -12.011 1.00 0.00 H new ATOM 0 HA PHE A 31 -31.016 -2.033 -11.712 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -28.418 -0.460 -11.162 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -28.581 -2.203 -11.244 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -28.762 0.936 -13.215 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -28.747 -3.353 -13.381 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -28.491 1.038 -15.672 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -28.500 -3.257 -15.845 1.00 0.00 H new ATOM 0 HZ PHE A 31 -28.366 -1.059 -16.994 1.00 0.00 H new ATOM 512 N ARG A 32 -31.600 0.070 -9.631 1.00 0.00 N ATOM 513 CA ARG A 32 -31.987 0.369 -8.221 1.00 0.00 C ATOM 514 C ARG A 32 -32.492 -0.887 -7.518 1.00 0.00 C ATOM 515 O ARG A 32 -32.523 -0.966 -6.307 1.00 0.00 O ATOM 516 CB ARG A 32 -33.112 1.409 -8.328 1.00 0.00 C ATOM 517 CG ARG A 32 -34.393 0.754 -8.870 1.00 0.00 C ATOM 518 CD ARG A 32 -34.661 1.236 -10.299 1.00 0.00 C ATOM 519 NE ARG A 32 -36.129 1.071 -10.493 1.00 0.00 N ATOM 520 CZ ARG A 32 -36.641 -0.122 -10.648 1.00 0.00 C ATOM 521 NH1 ARG A 32 -35.861 -1.161 -10.768 1.00 0.00 N ATOM 522 NH2 ARG A 32 -37.937 -0.275 -10.681 1.00 0.00 N ATOM 0 H ARG A 32 -31.997 0.704 -10.325 1.00 0.00 H new ATOM 0 HA ARG A 32 -31.141 0.734 -7.639 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -33.306 1.848 -7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -32.804 2.222 -8.986 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -34.291 -0.331 -8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -35.238 1.003 -8.229 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -34.360 2.276 -10.428 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -34.099 0.649 -11.025 1.00 0.00 H new ATOM 0 HE ARG A 32 -36.736 1.891 -10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -34.848 -1.044 -10.741 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -36.264 -2.090 -10.889 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -38.549 0.536 -10.586 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -38.338 -1.205 -10.802 1.00 0.00 H new ATOM 536 N TYR A 33 -32.902 -1.863 -8.270 1.00 0.00 N ATOM 537 CA TYR A 33 -33.423 -3.108 -7.643 1.00 0.00 C ATOM 538 C TYR A 33 -32.862 -4.345 -8.346 1.00 0.00 C ATOM 539 O TYR A 33 -33.180 -5.463 -7.995 1.00 0.00 O ATOM 540 CB TYR A 33 -34.941 -3.030 -7.814 1.00 0.00 C ATOM 541 CG TYR A 33 -35.503 -2.032 -6.828 1.00 0.00 C ATOM 542 CD1 TYR A 33 -35.312 -2.221 -5.455 1.00 0.00 C ATOM 543 CD2 TYR A 33 -36.214 -0.916 -7.289 1.00 0.00 C ATOM 544 CE1 TYR A 33 -35.830 -1.296 -4.541 1.00 0.00 C ATOM 545 CE2 TYR A 33 -36.733 0.010 -6.374 1.00 0.00 C ATOM 546 CZ TYR A 33 -36.541 -0.181 -5.000 1.00 0.00 C ATOM 547 OH TYR A 33 -37.052 0.730 -4.099 1.00 0.00 O ATOM 0 H TYR A 33 -32.900 -1.856 -9.290 1.00 0.00 H new ATOM 0 HA TYR A 33 -33.132 -3.191 -6.596 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -35.189 -2.732 -8.833 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -35.388 -4.011 -7.651 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -34.764 -3.081 -5.100 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -36.362 -0.770 -8.349 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -35.681 -1.443 -3.481 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -37.281 0.871 -6.728 1.00 0.00 H new ATOM 0 HH TYR A 33 -37.516 1.444 -4.584 1.00 0.00 H new ATOM 557 N CYS A 34 -32.027 -4.161 -9.331 1.00 0.00 N ATOM 558 CA CYS A 34 -31.456 -5.343 -10.033 1.00 0.00 C ATOM 559 C CYS A 34 -31.001 -6.379 -9.003 1.00 0.00 C ATOM 560 O CYS A 34 -30.926 -6.103 -7.823 1.00 0.00 O ATOM 561 CB CYS A 34 -30.248 -4.824 -10.809 1.00 0.00 C ATOM 562 SG CYS A 34 -29.590 -6.156 -11.831 1.00 0.00 S ATOM 0 H CYS A 34 -31.718 -3.253 -9.677 1.00 0.00 H new ATOM 0 HA CYS A 34 -32.185 -5.816 -10.691 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -30.537 -3.978 -11.433 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -29.483 -4.466 -10.120 1.00 0.00 H new ATOM 0 HG CYS A 34 -28.538 -5.735 -12.469 1.00 0.00 H new ATOM 567 N THR A 35 -30.695 -7.568 -9.439 1.00 0.00 N ATOM 568 CA THR A 35 -30.241 -8.616 -8.482 1.00 0.00 C ATOM 569 C THR A 35 -29.114 -9.455 -9.093 1.00 0.00 C ATOM 570 O THR A 35 -28.637 -10.391 -8.483 1.00 0.00 O ATOM 571 CB THR A 35 -31.475 -9.484 -8.219 1.00 0.00 C ATOM 572 OG1 THR A 35 -32.513 -9.125 -9.121 1.00 0.00 O ATOM 573 CG2 THR A 35 -31.950 -9.275 -6.780 1.00 0.00 C ATOM 0 H THR A 35 -30.739 -7.860 -10.415 1.00 0.00 H new ATOM 0 HA THR A 35 -29.845 -8.182 -7.564 1.00 0.00 H new ATOM 0 HB THR A 35 -31.217 -10.533 -8.366 1.00 0.00 H new ATOM 0 HG1 THR A 35 -33.301 -9.683 -8.952 1.00 0.00 H new ATOM 0 HG21 THR A 35 -32.828 -9.893 -6.593 1.00 0.00 H new ATOM 0 HG22 THR A 35 -31.155 -9.557 -6.090 1.00 0.00 H new ATOM 0 HG23 THR A 35 -32.206 -8.226 -6.630 1.00 0.00 H new ATOM 581 N CYS A 36 -28.672 -9.133 -10.283 1.00 0.00 N ATOM 582 CA CYS A 36 -27.569 -9.932 -10.886 1.00 0.00 C ATOM 583 C CYS A 36 -26.469 -10.128 -9.833 1.00 0.00 C ATOM 584 O CYS A 36 -26.453 -9.457 -8.821 1.00 0.00 O ATOM 585 CB CYS A 36 -27.064 -9.117 -12.076 1.00 0.00 C ATOM 586 SG CYS A 36 -26.126 -7.695 -11.489 1.00 0.00 S ATOM 0 H CYS A 36 -29.022 -8.363 -10.853 1.00 0.00 H new ATOM 0 HA CYS A 36 -27.891 -10.921 -11.213 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -26.437 -9.739 -12.715 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -27.905 -8.783 -12.683 1.00 0.00 H new ATOM 0 HG CYS A 36 -26.347 -6.678 -12.267 1.00 0.00 H new ATOM 591 N GLU A 37 -25.564 -11.041 -10.041 1.00 0.00 N ATOM 592 CA GLU A 37 -24.494 -11.267 -9.020 1.00 0.00 C ATOM 593 C GLU A 37 -23.476 -10.115 -9.025 1.00 0.00 C ATOM 594 O GLU A 37 -22.546 -10.091 -8.239 1.00 0.00 O ATOM 595 CB GLU A 37 -23.830 -12.587 -9.429 1.00 0.00 C ATOM 596 CG GLU A 37 -22.799 -12.336 -10.536 1.00 0.00 C ATOM 597 CD GLU A 37 -21.388 -12.422 -9.950 1.00 0.00 C ATOM 598 OE1 GLU A 37 -21.267 -12.796 -8.796 1.00 0.00 O ATOM 599 OE2 GLU A 37 -20.451 -12.112 -10.668 1.00 0.00 O ATOM 0 H GLU A 37 -25.515 -11.639 -10.866 1.00 0.00 H new ATOM 0 HA GLU A 37 -24.898 -11.309 -8.008 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -23.345 -13.042 -8.566 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -24.586 -13.291 -9.778 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -22.919 -13.071 -11.332 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -22.960 -11.354 -10.981 1.00 0.00 H new ATOM 606 N LYS A 38 -23.655 -9.155 -9.887 1.00 0.00 N ATOM 607 CA LYS A 38 -22.707 -8.006 -9.935 1.00 0.00 C ATOM 608 C LYS A 38 -23.299 -6.847 -9.149 1.00 0.00 C ATOM 609 O LYS A 38 -22.611 -5.941 -8.724 1.00 0.00 O ATOM 610 CB LYS A 38 -22.585 -7.647 -11.417 1.00 0.00 C ATOM 611 CG LYS A 38 -21.877 -8.780 -12.163 1.00 0.00 C ATOM 612 CD LYS A 38 -20.500 -8.302 -12.627 1.00 0.00 C ATOM 613 CE LYS A 38 -19.929 -9.300 -13.637 1.00 0.00 C ATOM 614 NZ LYS A 38 -19.878 -8.555 -14.927 1.00 0.00 N ATOM 0 H LYS A 38 -24.418 -9.115 -10.562 1.00 0.00 H new ATOM 0 HA LYS A 38 -21.734 -8.239 -9.503 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -23.574 -7.479 -11.844 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -22.027 -6.718 -11.532 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -21.772 -9.648 -11.513 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -22.473 -9.094 -13.020 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -20.580 -7.314 -13.081 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -19.829 -8.208 -11.773 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.938 -9.641 -13.338 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -20.560 -10.185 -13.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -19.496 -9.174 -15.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -20.837 -8.249 -15.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -19.265 -7.721 -14.822 1.00 0.00 H new ATOM 628 N CYS A 39 -24.577 -6.896 -8.937 1.00 0.00 N ATOM 629 CA CYS A 39 -25.251 -5.834 -8.166 1.00 0.00 C ATOM 630 C CYS A 39 -25.244 -6.243 -6.698 1.00 0.00 C ATOM 631 O CYS A 39 -25.118 -5.427 -5.807 1.00 0.00 O ATOM 632 CB CYS A 39 -26.671 -5.808 -8.725 1.00 0.00 C ATOM 633 SG CYS A 39 -26.836 -4.467 -9.925 1.00 0.00 S ATOM 0 H CYS A 39 -25.190 -7.639 -9.272 1.00 0.00 H new ATOM 0 HA CYS A 39 -24.778 -4.855 -8.241 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -26.902 -6.762 -9.199 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -27.388 -5.673 -7.915 1.00 0.00 H new ATOM 0 HG CYS A 39 -25.704 -3.835 -10.028 1.00 0.00 H new ATOM 638 N ARG A 40 -25.353 -7.522 -6.450 1.00 0.00 N ATOM 639 CA ARG A 40 -25.323 -8.015 -5.050 1.00 0.00 C ATOM 640 C ARG A 40 -23.891 -7.928 -4.535 1.00 0.00 C ATOM 641 O ARG A 40 -23.639 -7.498 -3.426 1.00 0.00 O ATOM 642 CB ARG A 40 -25.781 -9.474 -5.118 1.00 0.00 C ATOM 643 CG ARG A 40 -27.165 -9.548 -5.765 1.00 0.00 C ATOM 644 CD ARG A 40 -27.797 -10.913 -5.477 1.00 0.00 C ATOM 645 NE ARG A 40 -26.804 -11.916 -5.953 1.00 0.00 N ATOM 646 CZ ARG A 40 -27.131 -13.178 -6.009 1.00 0.00 C ATOM 647 NH1 ARG A 40 -27.463 -13.815 -4.919 1.00 0.00 N ATOM 648 NH2 ARG A 40 -27.131 -13.802 -7.154 1.00 0.00 N ATOM 0 H ARG A 40 -25.462 -8.245 -7.162 1.00 0.00 H new ATOM 0 HA ARG A 40 -25.960 -7.435 -4.382 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -25.067 -10.063 -5.694 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -25.813 -9.903 -4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -27.801 -8.753 -5.377 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -27.083 -9.394 -6.841 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.000 -11.035 -4.413 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -28.748 -11.024 -5.998 1.00 0.00 H new ATOM 0 HE ARG A 40 -25.870 -11.617 -6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -27.467 -13.326 -4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -27.719 -14.801 -4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -26.875 -13.304 -8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -27.387 -14.788 -7.197 1.00 0.00 H new