USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 147:sc= 0.00618 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.429 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 1.2 (180deg=1.15) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -140:sc= 0.714 USER MOD Single : A 30 ASN : amide:sc= 0.391 K(o=0.39,f=-3.8!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.531 0.508 -1.577 1.00 0.00 N ATOM 2 CA SER A 1 3.043 1.836 -1.985 1.00 0.00 C ATOM 3 C SER A 1 2.446 1.858 -3.393 1.00 0.00 C ATOM 4 O SER A 1 3.143 1.554 -4.367 1.00 0.00 O ATOM 5 CB SER A 1 4.189 2.853 -1.934 1.00 0.00 C ATOM 6 OG SER A 1 4.731 2.914 -0.628 1.00 0.00 O ATOM 0 H1 SER A 1 4.359 0.618 -0.957 1.00 0.00 H new ATOM 0 HA SER A 1 2.250 2.094 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.966 2.572 -2.645 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.825 3.837 -2.231 1.00 0.00 H new ATOM 0 HG SER A 1 5.463 3.565 -0.608 1.00 0.00 H new ATOM 12 N GLY A 2 1.176 2.245 -3.511 1.00 0.00 N ATOM 13 CA GLY A 2 0.495 2.536 -4.777 1.00 0.00 C ATOM 14 C GLY A 2 0.213 4.035 -4.858 1.00 0.00 C ATOM 15 O GLY A 2 -0.579 4.550 -4.069 1.00 0.00 O ATOM 0 H GLY A 2 0.570 2.370 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.114 2.224 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.437 1.974 -4.841 1.00 0.00 H new ATOM 19 N SER A 3 0.868 4.750 -5.777 1.00 0.00 N ATOM 20 CA SER A 3 0.890 6.225 -5.850 1.00 0.00 C ATOM 21 C SER A 3 -0.486 6.911 -5.940 1.00 0.00 C ATOM 22 O SER A 3 -0.621 8.066 -5.533 1.00 0.00 O ATOM 23 CB SER A 3 1.744 6.669 -7.045 1.00 0.00 C ATOM 24 OG SER A 3 3.041 6.088 -6.994 1.00 0.00 O ATOM 0 H SER A 3 1.416 4.311 -6.516 1.00 0.00 H new ATOM 0 HA SER A 3 1.315 6.544 -4.898 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.251 6.383 -7.974 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.829 7.756 -7.051 1.00 0.00 H new ATOM 0 HG SER A 3 3.564 6.386 -7.768 1.00 0.00 H new ATOM 30 N ASP A 4 -1.520 6.215 -6.424 1.00 0.00 N ATOM 31 CA ASP A 4 -2.917 6.681 -6.416 1.00 0.00 C ATOM 32 C ASP A 4 -3.521 6.785 -4.995 1.00 0.00 C ATOM 33 O ASP A 4 -4.403 7.614 -4.751 1.00 0.00 O ATOM 34 CB ASP A 4 -3.748 5.733 -7.290 1.00 0.00 C ATOM 35 CG ASP A 4 -5.195 6.222 -7.475 1.00 0.00 C ATOM 36 OD1 ASP A 4 -5.405 7.242 -8.175 1.00 0.00 O ATOM 37 OD2 ASP A 4 -6.129 5.574 -6.944 1.00 0.00 O ATOM 0 H ASP A 4 -1.410 5.291 -6.842 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.936 7.694 -6.817 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.273 5.634 -8.266 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.758 4.741 -6.838 1.00 0.00 H new ATOM 42 N GLY A 5 -3.025 5.980 -4.046 1.00 0.00 N ATOM 43 CA GLY A 5 -3.399 5.973 -2.626 1.00 0.00 C ATOM 44 C GLY A 5 -2.390 6.685 -1.711 1.00 0.00 C ATOM 45 O GLY A 5 -2.802 7.298 -0.722 1.00 0.00 O ATOM 0 H GLY A 5 -2.315 5.280 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.373 6.449 -2.515 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.509 4.940 -2.295 1.00 0.00 H new ATOM 49 N GLY A 6 -1.091 6.641 -2.033 1.00 0.00 N ATOM 50 CA GLY A 6 -0.025 7.392 -1.351 1.00 0.00 C ATOM 51 C GLY A 6 1.252 6.591 -1.055 1.00 0.00 C ATOM 52 O GLY A 6 1.435 5.461 -1.512 1.00 0.00 O ATOM 0 H GLY A 6 -0.740 6.065 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.240 8.254 -1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.419 7.778 -0.411 1.00 0.00 H new ATOM 56 N VAL A 7 2.159 7.205 -0.287 1.00 0.00 N ATOM 57 CA VAL A 7 3.338 6.548 0.309 1.00 0.00 C ATOM 58 C VAL A 7 2.880 5.639 1.449 1.00 0.00 C ATOM 59 O VAL A 7 2.414 6.119 2.483 1.00 0.00 O ATOM 60 CB VAL A 7 4.363 7.568 0.843 1.00 0.00 C ATOM 61 CG1 VAL A 7 5.597 6.875 1.440 1.00 0.00 C ATOM 62 CG2 VAL A 7 4.856 8.487 -0.284 1.00 0.00 C ATOM 0 H VAL A 7 2.096 8.196 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 7 3.830 5.967 -0.471 1.00 0.00 H new ATOM 0 HB VAL A 7 3.850 8.142 1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.296 7.628 1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.290 6.233 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.082 6.272 0.673 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.578 9.198 0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.330 7.887 -1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.010 9.028 -0.708 1.00 0.00 H new ATOM 72 N CYS A 8 2.997 4.326 1.269 1.00 0.00 N ATOM 73 CA CYS A 8 2.732 3.357 2.323 1.00 0.00 C ATOM 74 C CYS A 8 3.961 3.165 3.240 1.00 0.00 C ATOM 75 O CYS A 8 5.048 2.865 2.734 1.00 0.00 O ATOM 76 CB CYS A 8 2.347 2.018 1.694 1.00 0.00 C ATOM 77 SG CYS A 8 1.633 0.876 2.893 1.00 0.00 S ATOM 0 H CYS A 8 3.279 3.905 0.384 1.00 0.00 H new ATOM 0 HA CYS A 8 1.913 3.735 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.632 2.190 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.230 1.564 1.244 1.00 0.00 H new ATOM 82 N PRO A 9 3.829 3.283 4.577 1.00 0.00 N ATOM 83 CA PRO A 9 4.859 2.872 5.540 1.00 0.00 C ATOM 84 C PRO A 9 4.911 1.327 5.622 1.00 0.00 C ATOM 85 O PRO A 9 4.493 0.702 6.600 1.00 0.00 O ATOM 86 CB PRO A 9 4.475 3.571 6.852 1.00 0.00 C ATOM 87 CG PRO A 9 2.955 3.687 6.760 1.00 0.00 C ATOM 88 CD PRO A 9 2.708 3.906 5.267 1.00 0.00 C ATOM 0 HA PRO A 9 5.872 3.162 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.782 2.990 7.722 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.948 4.549 6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.460 2.785 7.121 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.578 4.518 7.356 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.763 3.459 4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.649 4.969 5.034 1.00 0.00 H new ATOM 96 N LYS A 10 5.381 0.709 4.531 1.00 0.00 N ATOM 97 CA LYS A 10 5.351 -0.725 4.222 1.00 0.00 C ATOM 98 C LYS A 10 6.115 -1.583 5.236 1.00 0.00 C ATOM 99 O LYS A 10 7.222 -1.242 5.662 1.00 0.00 O ATOM 100 CB LYS A 10 5.889 -0.897 2.785 1.00 0.00 C ATOM 101 CG LYS A 10 5.746 -2.311 2.192 1.00 0.00 C ATOM 102 CD LYS A 10 6.940 -3.261 2.409 1.00 0.00 C ATOM 103 CE LYS A 10 8.156 -2.836 1.578 1.00 0.00 C ATOM 104 NZ LYS A 10 9.291 -3.785 1.739 1.00 0.00 N ATOM 0 H LYS A 10 5.827 1.241 3.784 1.00 0.00 H new ATOM 0 HA LYS A 10 4.325 -1.087 4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.369 -0.194 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.944 -0.622 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.857 -2.774 2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.572 -2.218 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.207 -3.275 3.466 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.651 -4.277 2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.876 -2.779 0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.471 -1.837 1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.095 -3.465 1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.574 -3.821 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.998 -4.733 1.428 1.00 0.00 H new ATOM 118 N ILE A 11 5.534 -2.740 5.539 1.00 0.00 N ATOM 119 CA ILE A 11 6.111 -3.864 6.297 1.00 0.00 C ATOM 120 C ILE A 11 5.876 -5.197 5.556 1.00 0.00 C ATOM 121 O ILE A 11 5.149 -5.242 4.559 1.00 0.00 O ATOM 122 CB ILE A 11 5.604 -3.876 7.764 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.083 -3.678 7.969 1.00 0.00 C ATOM 124 CG2 ILE A 11 6.332 -2.783 8.565 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.208 -4.781 7.371 1.00 0.00 C ATOM 0 H ILE A 11 4.578 -2.939 5.243 1.00 0.00 H new ATOM 0 HA ILE A 11 7.191 -3.729 6.358 1.00 0.00 H new ATOM 0 HB ILE A 11 5.822 -4.886 8.112 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.880 -3.612 9.038 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.792 -2.724 7.529 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.977 -2.790 9.596 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.405 -2.974 8.549 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.130 -1.809 8.118 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.159 -4.558 7.564 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.376 -4.836 6.295 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.465 -5.737 7.827 1.00 0.00 H new ATOM 137 N LEU A 12 6.514 -6.284 6.003 1.00 0.00 N ATOM 138 CA LEU A 12 6.420 -7.611 5.375 1.00 0.00 C ATOM 139 C LEU A 12 5.066 -8.291 5.669 1.00 0.00 C ATOM 140 O LEU A 12 4.939 -9.085 6.607 1.00 0.00 O ATOM 141 CB LEU A 12 7.613 -8.493 5.801 1.00 0.00 C ATOM 142 CG LEU A 12 8.997 -7.978 5.356 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.087 -8.888 5.925 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.150 -7.952 3.832 1.00 0.00 C ATOM 0 H LEU A 12 7.120 -6.269 6.823 1.00 0.00 H new ATOM 0 HA LEU A 12 6.469 -7.478 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.608 -8.584 6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.468 -9.495 5.396 1.00 0.00 H new ATOM 0 HG LEU A 12 9.092 -6.959 5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.065 -8.524 5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.031 -8.885 7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.942 -9.904 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.142 -7.582 3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.024 -8.960 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.393 -7.296 3.402 1.00 0.00 H new ATOM 156 N LYS A 13 4.059 -7.987 4.843 1.00 0.00 N ATOM 157 CA LYS A 13 2.707 -8.567 4.872 1.00 0.00 C ATOM 158 C LYS A 13 2.320 -9.113 3.495 1.00 0.00 C ATOM 159 O LYS A 13 2.148 -8.345 2.545 1.00 0.00 O ATOM 160 CB LYS A 13 1.713 -7.517 5.395 1.00 0.00 C ATOM 161 CG LYS A 13 0.348 -8.138 5.722 1.00 0.00 C ATOM 162 CD LYS A 13 -0.606 -7.091 6.317 1.00 0.00 C ATOM 163 CE LYS A 13 -1.838 -7.735 6.968 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.678 -8.468 5.987 1.00 0.00 N ATOM 0 H LYS A 13 4.167 -7.297 4.100 1.00 0.00 H new ATOM 0 HA LYS A 13 2.684 -9.416 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.121 -7.044 6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.586 -6.733 4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.089 -8.561 4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.478 -8.959 6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.073 -6.497 7.059 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.928 -6.407 5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.515 -8.422 7.750 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.437 -6.962 7.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.577 -8.739 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.869 -7.856 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.177 -9.323 5.671 1.00 0.00 H new ATOM 178 N LYS A 14 2.240 -10.444 3.372 1.00 0.00 N ATOM 179 CA LYS A 14 1.809 -11.150 2.157 1.00 0.00 C ATOM 180 C LYS A 14 0.350 -10.823 1.826 1.00 0.00 C ATOM 181 O LYS A 14 -0.471 -10.627 2.726 1.00 0.00 O ATOM 182 CB LYS A 14 1.972 -12.670 2.334 1.00 0.00 C ATOM 183 CG LYS A 14 3.445 -13.094 2.401 1.00 0.00 C ATOM 184 CD LYS A 14 3.583 -14.614 2.555 1.00 0.00 C ATOM 185 CE LYS A 14 5.067 -14.995 2.596 1.00 0.00 C ATOM 186 NZ LYS A 14 5.251 -16.461 2.763 1.00 0.00 N ATOM 0 H LYS A 14 2.480 -11.077 4.135 1.00 0.00 H new ATOM 0 HA LYS A 14 2.438 -10.816 1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.464 -12.984 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.486 -13.184 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.960 -12.770 1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.931 -12.596 3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.087 -14.943 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.090 -15.120 1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.552 -14.669 1.676 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.555 -14.470 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.267 -16.683 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.809 -16.767 3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.806 -16.960 1.966 1.00 0.00 H new ATOM 200 N CYS A 15 0.027 -10.811 0.539 1.00 0.00 N ATOM 201 CA CYS A 15 -1.334 -10.581 0.034 1.00 0.00 C ATOM 202 C CYS A 15 -1.703 -11.380 -1.233 1.00 0.00 C ATOM 203 O CYS A 15 -0.860 -11.993 -1.895 1.00 0.00 O ATOM 204 CB CYS A 15 -1.498 -9.079 -0.223 1.00 0.00 C ATOM 205 SG CYS A 15 -0.394 -8.431 -1.504 1.00 0.00 S ATOM 0 H CYS A 15 0.711 -10.963 -0.202 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.021 -10.943 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.530 -8.880 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.317 -8.539 0.706 1.00 0.00 H new ATOM 210 N ARG A 16 -2.994 -11.309 -1.583 1.00 0.00 N ATOM 211 CA ARG A 16 -3.631 -11.770 -2.828 1.00 0.00 C ATOM 212 C ARG A 16 -4.488 -10.669 -3.483 1.00 0.00 C ATOM 213 O ARG A 16 -4.673 -10.694 -4.702 1.00 0.00 O ATOM 214 CB ARG A 16 -4.457 -13.028 -2.495 1.00 0.00 C ATOM 215 CG ARG A 16 -5.083 -13.707 -3.724 1.00 0.00 C ATOM 216 CD ARG A 16 -5.824 -14.986 -3.315 1.00 0.00 C ATOM 217 NE ARG A 16 -6.469 -15.630 -4.477 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.280 -16.673 -4.461 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.606 -17.286 -3.357 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.788 -17.128 -5.571 1.00 0.00 N ATOM 0 H ARG A 16 -3.678 -10.893 -0.951 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.867 -12.015 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.816 -13.746 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.251 -12.756 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.774 -13.020 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.305 -13.947 -4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.124 -15.682 -2.854 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.578 -14.748 -2.564 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.266 -15.226 -5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.232 -16.963 -2.465 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.235 -18.088 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.560 -16.679 -6.458 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.414 -17.933 -5.553 1.00 0.00 H new ATOM 234 N ARG A 17 -4.975 -9.690 -2.707 1.00 0.00 N ATOM 235 CA ARG A 17 -5.792 -8.538 -3.153 1.00 0.00 C ATOM 236 C ARG A 17 -5.481 -7.275 -2.349 1.00 0.00 C ATOM 237 O ARG A 17 -4.870 -7.345 -1.290 1.00 0.00 O ATOM 238 CB ARG A 17 -7.295 -8.884 -3.077 1.00 0.00 C ATOM 239 CG ARG A 17 -7.772 -9.371 -1.695 1.00 0.00 C ATOM 240 CD ARG A 17 -9.276 -9.680 -1.687 1.00 0.00 C ATOM 241 NE ARG A 17 -10.089 -8.467 -1.911 1.00 0.00 N ATOM 242 CZ ARG A 17 -10.927 -8.189 -2.891 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.193 -9.021 -3.858 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.516 -7.031 -2.907 1.00 0.00 N ATOM 0 H ARG A 17 -4.805 -9.674 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.533 -8.330 -4.191 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.872 -8.002 -3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.515 -9.655 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.216 -10.265 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.553 -8.610 -0.946 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.500 -10.415 -2.460 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.549 -10.129 -0.732 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.988 -7.738 -1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.745 -9.937 -3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.850 -8.756 -4.592 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.328 -6.353 -2.169 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.167 -6.800 -3.658 1.00 0.00 H new ATOM 258 N ASP A 18 -5.925 -6.110 -2.815 1.00 0.00 N ATOM 259 CA ASP A 18 -5.611 -4.825 -2.164 1.00 0.00 C ATOM 260 C ASP A 18 -6.274 -4.681 -0.780 1.00 0.00 C ATOM 261 O ASP A 18 -5.792 -3.932 0.069 1.00 0.00 O ATOM 262 CB ASP A 18 -6.012 -3.649 -3.067 1.00 0.00 C ATOM 263 CG ASP A 18 -5.422 -3.761 -4.479 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.184 -3.905 -4.595 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.195 -3.717 -5.466 1.00 0.00 O ATOM 0 H ASP A 18 -6.508 -6.022 -3.647 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.532 -4.810 -2.007 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.099 -3.602 -3.134 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.680 -2.716 -2.611 1.00 0.00 H new ATOM 270 N SER A 19 -7.338 -5.454 -0.524 1.00 0.00 N ATOM 271 CA SER A 19 -8.039 -5.513 0.774 1.00 0.00 C ATOM 272 C SER A 19 -7.189 -6.136 1.893 1.00 0.00 C ATOM 273 O SER A 19 -7.487 -5.958 3.076 1.00 0.00 O ATOM 274 CB SER A 19 -9.335 -6.322 0.652 1.00 0.00 C ATOM 275 OG SER A 19 -10.103 -5.912 -0.472 1.00 0.00 O ATOM 0 H SER A 19 -7.747 -6.070 -1.226 1.00 0.00 H new ATOM 0 HA SER A 19 -8.250 -4.478 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.096 -7.382 0.563 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.926 -6.203 1.560 1.00 0.00 H new ATOM 0 HG SER A 19 -11.053 -5.902 -0.233 1.00 0.00 H new ATOM 281 N ASP A 20 -6.118 -6.849 1.534 1.00 0.00 N ATOM 282 CA ASP A 20 -5.116 -7.407 2.458 1.00 0.00 C ATOM 283 C ASP A 20 -4.160 -6.346 3.035 1.00 0.00 C ATOM 284 O ASP A 20 -3.409 -6.647 3.966 1.00 0.00 O ATOM 285 CB ASP A 20 -4.283 -8.450 1.699 1.00 0.00 C ATOM 286 CG ASP A 20 -5.073 -9.701 1.289 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.860 -10.231 2.110 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.855 -10.186 0.157 1.00 0.00 O ATOM 0 H ASP A 20 -5.914 -7.063 0.558 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.658 -7.843 3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.866 -7.987 0.805 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.442 -8.752 2.323 1.00 0.00 H new ATOM 293 N CYS A 21 -4.171 -5.119 2.506 1.00 0.00 N ATOM 294 CA CYS A 21 -3.176 -4.078 2.774 1.00 0.00 C ATOM 295 C CYS A 21 -3.778 -2.805 3.419 1.00 0.00 C ATOM 296 O CYS A 21 -4.978 -2.547 3.277 1.00 0.00 O ATOM 297 CB CYS A 21 -2.495 -3.761 1.433 1.00 0.00 C ATOM 298 SG CYS A 21 -1.713 -5.181 0.616 1.00 0.00 S ATOM 0 H CYS A 21 -4.897 -4.814 1.858 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.458 -4.443 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.237 -3.335 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.738 -2.994 1.599 1.00 0.00 H new ATOM 303 N PRO A 22 -2.957 -1.980 4.107 1.00 0.00 N ATOM 304 CA PRO A 22 -3.391 -0.686 4.651 1.00 0.00 C ATOM 305 C PRO A 22 -3.630 0.362 3.545 1.00 0.00 C ATOM 306 O PRO A 22 -3.198 0.188 2.405 1.00 0.00 O ATOM 307 CB PRO A 22 -2.276 -0.265 5.617 1.00 0.00 C ATOM 308 CG PRO A 22 -1.030 -0.910 5.014 1.00 0.00 C ATOM 309 CD PRO A 22 -1.563 -2.229 4.459 1.00 0.00 C ATOM 0 HA PRO A 22 -4.352 -0.767 5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.181 0.819 5.674 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.464 -0.622 6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.593 -0.290 4.232 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.255 -1.071 5.764 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.991 -2.546 3.587 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.483 -3.025 5.199 1.00 0.00 H new ATOM 317 N GLY A 23 -4.296 1.468 3.896 1.00 0.00 N ATOM 318 CA GLY A 23 -4.832 2.512 3.004 1.00 0.00 C ATOM 319 C GLY A 23 -3.972 2.915 1.798 1.00 0.00 C ATOM 320 O GLY A 23 -4.431 2.862 0.655 1.00 0.00 O ATOM 0 H GLY A 23 -4.490 1.675 4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.799 2.174 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.015 3.405 3.601 1.00 0.00 H new ATOM 324 N ALA A 24 -2.740 3.360 2.055 1.00 0.00 N ATOM 325 CA ALA A 24 -1.804 3.845 1.032 1.00 0.00 C ATOM 326 C ALA A 24 -1.070 2.724 0.263 1.00 0.00 C ATOM 327 O ALA A 24 -0.525 2.964 -0.818 1.00 0.00 O ATOM 328 CB ALA A 24 -0.813 4.795 1.714 1.00 0.00 C ATOM 0 H ALA A 24 -2.355 3.395 2.999 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.380 4.364 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.104 5.172 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.356 5.631 2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.274 4.259 2.495 1.00 0.00 H new ATOM 334 N CYS A 25 -1.052 1.496 0.790 1.00 0.00 N ATOM 335 CA CYS A 25 -0.584 0.319 0.058 1.00 0.00 C ATOM 336 C CYS A 25 -1.638 -0.229 -0.928 1.00 0.00 C ATOM 337 O CYS A 25 -2.840 0.033 -0.848 1.00 0.00 O ATOM 338 CB CYS A 25 -0.174 -0.809 1.027 1.00 0.00 C ATOM 339 SG CYS A 25 1.468 -0.815 1.802 1.00 0.00 S ATOM 0 H CYS A 25 -1.363 1.291 1.740 1.00 0.00 H new ATOM 0 HA CYS A 25 0.281 0.650 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.909 -0.823 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.277 -1.750 0.486 1.00 0.00 H new ATOM 344 N ILE A 26 -1.147 -1.080 -1.823 1.00 0.00 N ATOM 345 CA ILE A 26 -1.848 -1.988 -2.738 1.00 0.00 C ATOM 346 C ILE A 26 -1.174 -3.366 -2.629 1.00 0.00 C ATOM 347 O ILE A 26 -0.070 -3.474 -2.083 1.00 0.00 O ATOM 348 CB ILE A 26 -1.793 -1.468 -4.194 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.348 -1.165 -4.648 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.692 -0.231 -4.352 1.00 0.00 C ATOM 351 CD1 ILE A 26 -0.155 -1.241 -6.166 1.00 0.00 C ATOM 0 H ILE A 26 -0.137 -1.163 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.901 -2.053 -2.465 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.168 -2.260 -4.842 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.069 -0.169 -4.304 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.331 -1.870 -4.168 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.644 0.125 -5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.721 -0.495 -4.107 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.350 0.556 -3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.883 -1.017 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.402 -2.244 -6.514 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.808 -0.516 -6.653 1.00 0.00 H new ATOM 363 N CYS A 27 -1.785 -4.418 -3.166 1.00 0.00 N ATOM 364 CA CYS A 27 -1.127 -5.712 -3.311 1.00 0.00 C ATOM 365 C CYS A 27 -0.215 -5.695 -4.548 1.00 0.00 C ATOM 366 O CYS A 27 -0.680 -5.744 -5.692 1.00 0.00 O ATOM 367 CB CYS A 27 -2.166 -6.832 -3.338 1.00 0.00 C ATOM 368 SG CYS A 27 -1.450 -8.493 -3.245 1.00 0.00 S ATOM 0 H CYS A 27 -2.745 -4.398 -3.511 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.487 -5.908 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.855 -6.696 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.752 -6.750 -4.253 1.00 0.00 H new ATOM 373 N ARG A 28 1.093 -5.537 -4.312 1.00 0.00 N ATOM 374 CA ARG A 28 2.148 -5.441 -5.325 1.00 0.00 C ATOM 375 C ARG A 28 2.374 -6.786 -6.038 1.00 0.00 C ATOM 376 O ARG A 28 1.889 -7.840 -5.615 1.00 0.00 O ATOM 377 CB ARG A 28 3.440 -4.930 -4.628 1.00 0.00 C ATOM 378 CG ARG A 28 3.973 -3.581 -5.130 1.00 0.00 C ATOM 379 CD ARG A 28 2.932 -2.461 -5.020 1.00 0.00 C ATOM 380 NE ARG A 28 3.442 -1.146 -5.455 1.00 0.00 N ATOM 381 CZ ARG A 28 3.681 -0.714 -6.683 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.592 -1.476 -7.736 1.00 0.00 N ATOM 383 NH2 ARG A 28 4.004 0.529 -6.872 1.00 0.00 N ATOM 0 H ARG A 28 1.461 -5.469 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 28 1.851 -4.738 -6.103 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.247 -4.849 -3.558 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.221 -5.679 -4.755 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.858 -3.307 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.285 -3.681 -6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.062 -2.723 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.594 -2.388 -3.986 1.00 0.00 H new ATOM 0 HE ARG A 28 3.637 -0.480 -4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.327 -2.456 -7.636 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.787 -1.093 -8.661 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.072 1.165 -6.077 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.190 0.870 -7.815 1.00 0.00 H new ATOM 397 N GLY A 29 3.154 -6.757 -7.117 1.00 0.00 N ATOM 398 CA GLY A 29 3.392 -7.901 -8.015 1.00 0.00 C ATOM 399 C GLY A 29 4.304 -8.992 -7.433 1.00 0.00 C ATOM 400 O GLY A 29 4.354 -10.106 -7.959 1.00 0.00 O ATOM 0 H GLY A 29 3.655 -5.916 -7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.432 -8.348 -8.274 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.833 -7.533 -8.941 1.00 0.00 H new ATOM 404 N ASN A 30 5.006 -8.689 -6.339 1.00 0.00 N ATOM 405 CA ASN A 30 5.846 -9.621 -5.576 1.00 0.00 C ATOM 406 C ASN A 30 5.058 -10.555 -4.622 1.00 0.00 C ATOM 407 O ASN A 30 5.654 -11.451 -4.021 1.00 0.00 O ATOM 408 CB ASN A 30 6.924 -8.813 -4.822 1.00 0.00 C ATOM 409 CG ASN A 30 6.399 -7.959 -3.677 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.208 -7.761 -3.495 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.277 -7.413 -2.868 1.00 0.00 N ATOM 0 H ASN A 30 5.006 -7.749 -5.942 1.00 0.00 H new ATOM 0 HA ASN A 30 6.313 -10.300 -6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.668 -9.506 -4.428 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.437 -8.166 -5.534 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.962 -6.828 -2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.274 -7.574 -3.014 1.00 0.00 H new ATOM 418 N GLY A 31 3.742 -10.357 -4.464 1.00 0.00 N ATOM 419 CA GLY A 31 2.882 -11.132 -3.553 1.00 0.00 C ATOM 420 C GLY A 31 2.777 -10.566 -2.128 1.00 0.00 C ATOM 421 O GLY A 31 2.285 -11.252 -1.231 1.00 0.00 O ATOM 0 H GLY A 31 3.232 -9.638 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.881 -11.188 -3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.263 -12.152 -3.497 1.00 0.00 H new ATOM 425 N TYR A 32 3.231 -9.331 -1.903 1.00 0.00 N ATOM 426 CA TYR A 32 3.153 -8.592 -0.639 1.00 0.00 C ATOM 427 C TYR A 32 2.569 -7.185 -0.857 1.00 0.00 C ATOM 428 O TYR A 32 2.446 -6.704 -1.986 1.00 0.00 O ATOM 429 CB TYR A 32 4.555 -8.464 -0.025 1.00 0.00 C ATOM 430 CG TYR A 32 5.264 -9.729 0.430 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.921 -10.554 -0.504 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.373 -10.011 1.805 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.677 -11.660 -0.066 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.148 -11.098 2.251 1.00 0.00 C ATOM 435 CZ TYR A 32 6.798 -11.931 1.314 1.00 0.00 C ATOM 436 OH TYR A 32 7.542 -12.984 1.750 1.00 0.00 O ATOM 0 H TYR A 32 3.688 -8.790 -2.637 1.00 0.00 H new ATOM 0 HA TYR A 32 2.498 -9.143 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.194 -7.971 -0.757 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.481 -7.798 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.845 -10.338 -1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.858 -9.389 2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.164 -12.300 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.245 -11.295 3.308 1.00 0.00 H new ATOM 0 HH TYR A 32 7.515 -13.020 2.729 1.00 0.00 H new ATOM 446 N CYS A 33 2.214 -6.500 0.228 1.00 0.00 N ATOM 447 CA CYS A 33 1.773 -5.107 0.181 1.00 0.00 C ATOM 448 C CYS A 33 2.919 -4.131 -0.163 1.00 0.00 C ATOM 449 O CYS A 33 4.084 -4.379 0.159 1.00 0.00 O ATOM 450 CB CYS A 33 1.141 -4.762 1.535 1.00 0.00 C ATOM 451 SG CYS A 33 -0.303 -5.776 1.957 1.00 0.00 S ATOM 0 H CYS A 33 2.224 -6.896 1.168 1.00 0.00 H new ATOM 0 HA CYS A 33 1.042 -4.996 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.893 -4.877 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.846 -3.713 1.530 1.00 0.00 H new ATOM 456 N GLY A 34 2.579 -2.985 -0.764 1.00 0.00 N ATOM 457 CA GLY A 34 3.502 -1.869 -1.006 1.00 0.00 C ATOM 458 C GLY A 34 2.827 -0.625 -1.586 1.00 0.00 C ATOM 459 O GLY A 34 1.684 -0.688 -2.036 1.00 0.00 O ATOM 0 H GLY A 34 1.634 -2.803 -1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.989 -1.603 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.285 -2.198 -1.689 1.00 0.00 H new TER 463 GLY A 34