USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 320 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 39 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -173:sc= 0.819 (180deg=0) USER MOD Set 3.2: A 24 SER OG : rot 139:sc= 0.746 USER MOD Single : A 1 LYS N :NH3+ 142:sc= 0.0314 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.044 USER MOD Single : A 16 SER OG : rot -37:sc= 0.0577 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.209 K(o=0.21,f=-4.7!) USER MOD Single : A 33 SER OG : rot 19:sc= 0.0961 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -42:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.955 7.536 5.048 1.00 0.00 N ATOM 2 CA LYS A 1 -15.469 7.496 5.174 1.00 0.00 C ATOM 3 C LYS A 1 -14.798 7.502 3.797 1.00 0.00 C ATOM 4 O LYS A 1 -15.364 6.998 2.823 1.00 0.00 O ATOM 5 CB LYS A 1 -14.993 6.272 5.997 1.00 0.00 C ATOM 6 CG LYS A 1 -15.122 6.460 7.522 1.00 0.00 C ATOM 7 CD LYS A 1 -14.074 7.403 8.144 1.00 0.00 C ATOM 8 CE LYS A 1 -12.661 6.797 8.116 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.673 7.674 8.801 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.382 6.931 5.778 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.288 8.514 5.171 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.233 7.191 4.107 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.171 8.397 5.711 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.571 5.398 5.698 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.951 6.064 5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.117 6.847 7.744 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.045 5.485 8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.073 8.350 7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.353 7.625 9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.675 5.819 8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.353 6.639 7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.732 7.233 8.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.642 8.599 8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.954 7.804 9.794 1.00 0.00 H new ATOM 25 N LYS A 2 -13.579 8.055 3.708 1.00 0.00 N ATOM 26 CA LYS A 2 -12.707 8.026 2.513 1.00 0.00 C ATOM 27 C LYS A 2 -12.318 6.586 2.135 1.00 0.00 C ATOM 28 O LYS A 2 -12.043 5.770 3.018 1.00 0.00 O ATOM 29 CB LYS A 2 -11.435 8.851 2.792 1.00 0.00 C ATOM 30 CG LYS A 2 -11.706 10.360 2.920 1.00 0.00 C ATOM 31 CD LYS A 2 -10.453 11.093 3.429 1.00 0.00 C ATOM 32 CE LYS A 2 -10.662 12.610 3.544 1.00 0.00 C ATOM 33 NZ LYS A 2 -10.648 13.285 2.218 1.00 0.00 N ATOM 0 H LYS A 2 -13.154 8.553 4.490 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.257 8.455 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.972 8.493 3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.718 8.684 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.003 10.765 1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.537 10.529 3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.174 10.694 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.621 10.895 2.753 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.613 12.807 4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.881 13.035 4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.793 14.307 2.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.732 13.121 1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.410 12.900 1.624 1.00 0.00 H new ATOM 47 N VAL A 3 -12.258 6.292 0.835 1.00 0.00 N ATOM 48 CA VAL A 3 -11.825 4.999 0.259 1.00 0.00 C ATOM 49 C VAL A 3 -10.986 5.247 -1.000 1.00 0.00 C ATOM 50 O VAL A 3 -11.395 5.992 -1.892 1.00 0.00 O ATOM 51 CB VAL A 3 -13.026 4.085 -0.080 1.00 0.00 C ATOM 52 CG1 VAL A 3 -12.560 2.704 -0.562 1.00 0.00 C ATOM 53 CG2 VAL A 3 -13.954 3.846 1.120 1.00 0.00 C ATOM 0 H VAL A 3 -12.518 6.969 0.118 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.223 4.487 1.010 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.569 4.615 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.428 2.087 -0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.949 2.818 -1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.971 2.225 0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.777 3.198 0.820 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.393 3.371 1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.351 4.799 1.468 1.00 0.00 H new ATOM 63 N CYS A 4 -9.810 4.621 -1.080 1.00 0.00 N ATOM 64 CA CYS A 4 -8.921 4.662 -2.247 1.00 0.00 C ATOM 65 C CYS A 4 -9.544 3.912 -3.442 1.00 0.00 C ATOM 66 O CYS A 4 -9.885 2.732 -3.322 1.00 0.00 O ATOM 67 CB CYS A 4 -7.570 4.031 -1.871 1.00 0.00 C ATOM 68 SG CYS A 4 -6.814 4.656 -0.343 1.00 0.00 S ATOM 0 H CYS A 4 -9.438 4.056 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.774 5.700 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.706 2.954 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.872 4.192 -2.693 1.00 0.00 H new ATOM 73 N ALA A 5 -9.652 4.553 -4.610 1.00 0.00 N ATOM 74 CA ALA A 5 -10.177 3.976 -5.861 1.00 0.00 C ATOM 75 C ALA A 5 -9.219 2.965 -6.553 1.00 0.00 C ATOM 76 O ALA A 5 -9.179 2.856 -7.782 1.00 0.00 O ATOM 77 CB ALA A 5 -10.585 5.137 -6.779 1.00 0.00 C ATOM 0 H ALA A 5 -9.366 5.526 -4.719 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.046 3.364 -5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.978 4.740 -7.715 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.352 5.737 -6.288 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.715 5.760 -6.986 1.00 0.00 H new ATOM 83 N CYS A 6 -8.425 2.236 -5.765 1.00 0.00 N ATOM 84 CA CYS A 6 -7.491 1.195 -6.199 1.00 0.00 C ATOM 85 C CYS A 6 -8.191 -0.013 -6.870 1.00 0.00 C ATOM 86 O CYS A 6 -9.385 -0.244 -6.641 1.00 0.00 O ATOM 87 CB CYS A 6 -6.705 0.738 -4.958 1.00 0.00 C ATOM 88 SG CYS A 6 -5.449 1.912 -4.380 1.00 0.00 S ATOM 0 H CYS A 6 -8.416 2.363 -4.753 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.832 1.611 -6.961 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.409 0.552 -4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.219 -0.212 -5.182 1.00 0.00 H new ATOM 93 N PRO A 7 -7.452 -0.831 -7.650 1.00 0.00 N ATOM 94 CA PRO A 7 -7.950 -2.104 -8.178 1.00 0.00 C ATOM 95 C PRO A 7 -8.177 -3.146 -7.065 1.00 0.00 C ATOM 96 O PRO A 7 -7.733 -2.977 -5.926 1.00 0.00 O ATOM 97 CB PRO A 7 -6.885 -2.555 -9.189 1.00 0.00 C ATOM 98 CG PRO A 7 -5.594 -1.947 -8.648 1.00 0.00 C ATOM 99 CD PRO A 7 -6.071 -0.617 -8.071 1.00 0.00 C ATOM 0 HA PRO A 7 -8.928 -1.993 -8.646 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.822 -3.642 -9.247 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.108 -2.194 -10.193 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.136 -2.579 -7.887 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.852 -1.806 -9.434 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.450 -0.312 -7.229 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.009 0.176 -8.816 1.00 0.00 H new ATOM 107 N LYS A 8 -8.828 -4.262 -7.421 1.00 0.00 N ATOM 108 CA LYS A 8 -9.019 -5.465 -6.577 1.00 0.00 C ATOM 109 C LYS A 8 -8.164 -6.666 -7.038 1.00 0.00 C ATOM 110 O LYS A 8 -8.230 -7.747 -6.456 1.00 0.00 O ATOM 111 CB LYS A 8 -10.530 -5.785 -6.533 1.00 0.00 C ATOM 112 CG LYS A 8 -10.991 -6.623 -5.321 1.00 0.00 C ATOM 113 CD LYS A 8 -11.009 -5.861 -3.984 1.00 0.00 C ATOM 114 CE LYS A 8 -12.249 -4.963 -3.868 1.00 0.00 C ATOM 115 NZ LYS A 8 -12.289 -4.252 -2.562 1.00 0.00 N ATOM 0 H LYS A 8 -9.256 -4.362 -8.341 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.664 -5.257 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.084 -4.846 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.799 -6.317 -7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.992 -7.005 -5.520 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.334 -7.487 -5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.994 -6.572 -3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.108 -5.253 -3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.249 -4.235 -4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.149 -5.568 -3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.139 -3.655 -2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.314 -4.947 -1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.442 -3.656 -2.465 1.00 0.00 H new ATOM 129 N ILE A 9 -7.350 -6.473 -8.081 1.00 0.00 N ATOM 130 CA ILE A 9 -6.440 -7.465 -8.682 1.00 0.00 C ATOM 131 C ILE A 9 -5.540 -8.101 -7.610 1.00 0.00 C ATOM 132 O ILE A 9 -4.944 -7.416 -6.778 1.00 0.00 O ATOM 133 CB ILE A 9 -5.606 -6.822 -9.817 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.515 -6.275 -10.947 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.593 -7.824 -10.408 1.00 0.00 C ATOM 136 CD1 ILE A 9 -5.788 -5.360 -11.944 1.00 0.00 C ATOM 0 H ILE A 9 -7.303 -5.573 -8.558 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.039 -8.262 -9.122 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.059 -5.990 -9.374 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.948 -7.115 -11.490 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.342 -5.724 -10.500 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.024 -7.341 -11.202 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.912 -8.157 -9.625 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.126 -8.683 -10.815 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.491 -5.018 -12.704 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.378 -4.499 -11.416 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.978 -5.912 -12.421 1.00 0.00 H new ATOM 148 N LEU A 10 -5.469 -9.431 -7.643 1.00 0.00 N ATOM 149 CA LEU A 10 -4.785 -10.306 -6.696 1.00 0.00 C ATOM 150 C LEU A 10 -3.253 -10.170 -6.806 1.00 0.00 C ATOM 151 O LEU A 10 -2.630 -10.765 -7.691 1.00 0.00 O ATOM 152 CB LEU A 10 -5.324 -11.736 -6.945 1.00 0.00 C ATOM 153 CG LEU A 10 -5.113 -12.697 -5.765 1.00 0.00 C ATOM 154 CD1 LEU A 10 -6.177 -13.799 -5.772 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.750 -13.391 -5.792 1.00 0.00 C ATOM 0 H LEU A 10 -5.921 -9.962 -8.387 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.992 -10.029 -5.662 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.390 -11.678 -7.167 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.836 -12.149 -7.828 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.180 -12.077 -4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.011 -14.470 -4.929 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.167 -13.350 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.111 -14.363 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.663 -14.056 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.655 -13.971 -6.710 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.959 -12.642 -5.752 1.00 0.00 H new ATOM 167 N LYS A 11 -2.645 -9.366 -5.923 1.00 0.00 N ATOM 168 CA LYS A 11 -1.201 -9.065 -5.884 1.00 0.00 C ATOM 169 C LYS A 11 -0.684 -9.005 -4.428 1.00 0.00 C ATOM 170 O LYS A 11 -0.433 -7.917 -3.912 1.00 0.00 O ATOM 171 CB LYS A 11 -0.965 -7.786 -6.722 1.00 0.00 C ATOM 172 CG LYS A 11 0.506 -7.351 -6.836 1.00 0.00 C ATOM 173 CD LYS A 11 0.663 -6.160 -7.790 1.00 0.00 C ATOM 174 CE LYS A 11 2.122 -5.683 -7.803 1.00 0.00 C ATOM 175 NZ LYS A 11 2.281 -4.438 -8.602 1.00 0.00 N ATOM 0 H LYS A 11 -3.163 -8.887 -5.186 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.609 -9.862 -6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.360 -7.948 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.537 -6.970 -6.282 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.885 -7.082 -5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.108 -8.187 -7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.357 -6.447 -8.796 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.009 -5.346 -7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.457 -5.506 -6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.758 -6.466 -8.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.292 -4.208 -8.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.875 -4.579 -9.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.788 -3.655 -8.127 1.00 0.00 H new ATOM 189 N PRO A 12 -0.521 -10.151 -3.737 1.00 0.00 N ATOM 190 CA PRO A 12 -0.066 -10.210 -2.344 1.00 0.00 C ATOM 191 C PRO A 12 1.388 -9.728 -2.182 1.00 0.00 C ATOM 192 O PRO A 12 2.332 -10.464 -2.478 1.00 0.00 O ATOM 193 CB PRO A 12 -0.273 -11.666 -1.903 1.00 0.00 C ATOM 194 CG PRO A 12 -0.219 -12.456 -3.207 1.00 0.00 C ATOM 195 CD PRO A 12 -0.844 -11.490 -4.209 1.00 0.00 C ATOM 0 HA PRO A 12 -0.635 -9.531 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.504 -11.987 -1.209 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.229 -11.798 -1.395 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.803 -12.718 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.780 -13.388 -3.139 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.447 -11.656 -5.210 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.923 -11.633 -4.267 1.00 0.00 H new ATOM 203 N VAL A 13 1.578 -8.486 -1.717 1.00 0.00 N ATOM 204 CA VAL A 13 2.874 -7.816 -1.549 1.00 0.00 C ATOM 205 C VAL A 13 3.074 -7.253 -0.140 1.00 0.00 C ATOM 206 O VAL A 13 2.116 -7.002 0.595 1.00 0.00 O ATOM 207 CB VAL A 13 3.044 -6.694 -2.590 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.220 -7.266 -4.001 1.00 0.00 C ATOM 209 CG2 VAL A 13 1.924 -5.644 -2.587 1.00 0.00 C ATOM 0 H VAL A 13 0.797 -7.894 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 13 3.638 -8.578 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 13 3.951 -6.171 -2.286 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.338 -6.449 -4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.105 -7.901 -4.028 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.342 -7.855 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.127 -4.894 -3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.971 -6.128 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.878 -5.163 -1.610 1.00 0.00 H new ATOM 219 N CYS A 14 4.335 -7.017 0.228 1.00 0.00 N ATOM 220 CA CYS A 14 4.723 -6.416 1.500 1.00 0.00 C ATOM 221 C CYS A 14 4.767 -4.880 1.419 1.00 0.00 C ATOM 222 O CYS A 14 5.500 -4.297 0.619 1.00 0.00 O ATOM 223 CB CYS A 14 6.053 -7.027 1.970 1.00 0.00 C ATOM 224 SG CYS A 14 7.458 -6.897 0.827 1.00 0.00 S ATOM 0 H CYS A 14 5.132 -7.245 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 14 3.964 -6.644 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.333 -6.551 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.886 -8.082 2.185 1.00 0.00 H new ATOM 0 HG CYS A 14 8.505 -7.453 1.361 1.00 0.00 H new ATOM 229 N GLY A 15 4.005 -4.211 2.290 1.00 0.00 N ATOM 230 CA GLY A 15 4.027 -2.754 2.472 1.00 0.00 C ATOM 231 C GLY A 15 5.212 -2.298 3.325 1.00 0.00 C ATOM 232 O GLY A 15 5.019 -1.676 4.362 1.00 0.00 O ATOM 0 H GLY A 15 3.338 -4.679 2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.074 -2.268 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.098 -2.434 2.943 1.00 0.00 H new ATOM 236 N SER A 16 6.435 -2.661 2.916 1.00 0.00 N ATOM 237 CA SER A 16 7.743 -2.459 3.575 1.00 0.00 C ATOM 238 C SER A 16 7.895 -2.981 5.027 1.00 0.00 C ATOM 239 O SER A 16 9.019 -3.082 5.523 1.00 0.00 O ATOM 240 CB SER A 16 8.153 -0.982 3.442 1.00 0.00 C ATOM 241 OG SER A 16 9.553 -0.803 3.597 1.00 0.00 O ATOM 0 H SER A 16 6.550 -3.152 2.029 1.00 0.00 H new ATOM 0 HA SER A 16 8.435 -3.107 3.037 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.845 -0.607 2.466 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.627 -0.391 4.191 1.00 0.00 H new ATOM 0 HG SER A 16 9.886 -1.413 4.288 1.00 0.00 H new ATOM 247 N ASP A 17 6.810 -3.369 5.709 1.00 0.00 N ATOM 248 CA ASP A 17 6.790 -3.869 7.096 1.00 0.00 C ATOM 249 C ASP A 17 6.830 -5.408 7.224 1.00 0.00 C ATOM 250 O ASP A 17 7.152 -5.933 8.291 1.00 0.00 O ATOM 251 CB ASP A 17 5.540 -3.321 7.807 1.00 0.00 C ATOM 252 CG ASP A 17 5.617 -1.812 8.104 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.663 -1.338 8.608 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.605 -1.101 7.892 1.00 0.00 O ATOM 0 H ASP A 17 5.879 -3.343 5.293 1.00 0.00 H new ATOM 0 HA ASP A 17 7.707 -3.512 7.565 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.664 -3.518 7.189 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.397 -3.861 8.743 1.00 0.00 H new ATOM 259 N GLY A 18 6.515 -6.134 6.145 1.00 0.00 N ATOM 260 CA GLY A 18 6.544 -7.610 6.065 1.00 0.00 C ATOM 261 C GLY A 18 5.162 -8.285 6.077 1.00 0.00 C ATOM 262 O GLY A 18 5.062 -9.514 6.075 1.00 0.00 O ATOM 0 H GLY A 18 6.222 -5.700 5.270 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.066 -7.900 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.127 -7.994 6.902 1.00 0.00 H new ATOM 266 N ARG A 19 4.098 -7.473 6.095 1.00 0.00 N ATOM 267 CA ARG A 19 2.671 -7.824 5.959 1.00 0.00 C ATOM 268 C ARG A 19 2.332 -8.347 4.550 1.00 0.00 C ATOM 269 O ARG A 19 3.202 -8.424 3.683 1.00 0.00 O ATOM 270 CB ARG A 19 1.852 -6.559 6.302 1.00 0.00 C ATOM 271 CG ARG A 19 2.099 -5.990 7.716 1.00 0.00 C ATOM 272 CD ARG A 19 1.190 -6.606 8.792 1.00 0.00 C ATOM 273 NE ARG A 19 1.561 -8.001 9.110 1.00 0.00 N ATOM 274 CZ ARG A 19 0.806 -8.922 9.688 1.00 0.00 C ATOM 275 NH1 ARG A 19 -0.418 -8.681 10.065 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.274 -10.118 9.902 1.00 0.00 N ATOM 0 H ARG A 19 4.219 -6.467 6.215 1.00 0.00 H new ATOM 0 HA ARG A 19 2.425 -8.638 6.641 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.081 -5.785 5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.792 -6.791 6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.140 -6.160 7.991 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.946 -4.911 7.697 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.244 -6.003 9.698 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.155 -6.577 8.450 1.00 0.00 H new ATOM 0 HE ARG A 19 2.506 -8.287 8.855 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.824 -7.757 9.918 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.970 -9.416 10.507 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.228 -10.350 9.624 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.687 -10.823 10.348 1.00 0.00 H new ATOM 290 N THR A 20 1.056 -8.655 4.306 1.00 0.00 N ATOM 291 CA THR A 20 0.528 -9.095 3.000 1.00 0.00 C ATOM 292 C THR A 20 -0.689 -8.247 2.609 1.00 0.00 C ATOM 293 O THR A 20 -1.833 -8.602 2.901 1.00 0.00 O ATOM 294 CB THR A 20 0.203 -10.603 3.000 1.00 0.00 C ATOM 295 OG1 THR A 20 1.306 -11.347 3.480 1.00 0.00 O ATOM 296 CG2 THR A 20 -0.089 -11.120 1.589 1.00 0.00 C ATOM 0 H THR A 20 0.337 -8.606 5.028 1.00 0.00 H new ATOM 0 HA THR A 20 1.301 -8.944 2.246 1.00 0.00 H new ATOM 0 HB THR A 20 -0.672 -10.728 3.637 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.084 -12.301 3.476 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.313 -12.186 1.631 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.944 -10.585 1.175 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.782 -10.957 0.954 1.00 0.00 H new ATOM 304 N TYR A 21 -0.445 -7.094 1.981 1.00 0.00 N ATOM 305 CA TYR A 21 -1.491 -6.231 1.414 1.00 0.00 C ATOM 306 C TYR A 21 -2.046 -6.781 0.100 1.00 0.00 C ATOM 307 O TYR A 21 -1.372 -7.515 -0.623 1.00 0.00 O ATOM 308 CB TYR A 21 -0.948 -4.806 1.216 1.00 0.00 C ATOM 309 CG TYR A 21 -0.992 -3.947 2.466 1.00 0.00 C ATOM 310 CD1 TYR A 21 -2.236 -3.537 2.989 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.199 -3.543 3.099 1.00 0.00 C ATOM 312 CE1 TYR A 21 -2.289 -2.727 4.140 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.151 -2.734 4.252 1.00 0.00 C ATOM 314 CZ TYR A 21 -1.096 -2.326 4.777 1.00 0.00 C ATOM 315 OH TYR A 21 -1.158 -1.552 5.894 1.00 0.00 O ATOM 0 H TYR A 21 0.497 -6.726 1.849 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.318 -6.207 2.124 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.082 -4.867 0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.523 -4.315 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.151 -3.845 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.153 -3.854 2.699 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.244 -2.413 4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.067 -2.426 4.734 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.250 -1.363 6.212 1.00 0.00 H new ATOM 325 N ALA A 22 -3.294 -6.406 -0.197 1.00 0.00 N ATOM 326 CA ALA A 22 -4.066 -6.980 -1.293 1.00 0.00 C ATOM 327 C ALA A 22 -3.458 -6.696 -2.681 1.00 0.00 C ATOM 328 O ALA A 22 -3.496 -7.556 -3.566 1.00 0.00 O ATOM 329 CB ALA A 22 -5.507 -6.460 -1.199 1.00 0.00 C ATOM 0 H ALA A 22 -3.798 -5.688 0.324 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.048 -8.065 -1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.099 -6.880 -2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.940 -6.758 -0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.507 -5.373 -1.274 1.00 0.00 H new ATOM 335 N ASN A 23 -2.905 -5.488 -2.861 1.00 0.00 N ATOM 336 CA ASN A 23 -2.134 -5.055 -4.030 1.00 0.00 C ATOM 337 C ASN A 23 -1.114 -3.951 -3.673 1.00 0.00 C ATOM 338 O ASN A 23 -1.009 -3.524 -2.524 1.00 0.00 O ATOM 339 CB ASN A 23 -3.112 -4.650 -5.148 1.00 0.00 C ATOM 340 CG ASN A 23 -4.157 -3.655 -4.687 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.860 -2.515 -4.368 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.401 -4.064 -4.640 1.00 0.00 N ATOM 0 H ASN A 23 -2.989 -4.752 -2.160 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.526 -5.882 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.550 -4.220 -5.977 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.610 -5.542 -5.529 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.136 -3.427 -4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.634 -5.020 -4.910 1.00 0.00 H new ATOM 349 N SER A 24 -0.341 -3.481 -4.655 1.00 0.00 N ATOM 350 CA SER A 24 0.620 -2.378 -4.483 1.00 0.00 C ATOM 351 C SER A 24 -0.041 -1.005 -4.288 1.00 0.00 C ATOM 352 O SER A 24 0.479 -0.167 -3.549 1.00 0.00 O ATOM 353 CB SER A 24 1.581 -2.358 -5.678 1.00 0.00 C ATOM 354 OG SER A 24 0.896 -2.495 -6.918 1.00 0.00 O ATOM 0 H SER A 24 -0.362 -3.856 -5.603 1.00 0.00 H new ATOM 0 HA SER A 24 1.167 -2.568 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.142 -1.424 -5.676 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.306 -3.165 -5.573 1.00 0.00 H new ATOM 0 HG SER A 24 1.289 -1.886 -7.578 1.00 0.00 H new ATOM 360 N CYS A 25 -1.208 -0.779 -4.900 1.00 0.00 N ATOM 361 CA CYS A 25 -1.974 0.469 -4.787 1.00 0.00 C ATOM 362 C CYS A 25 -2.428 0.743 -3.351 1.00 0.00 C ATOM 363 O CYS A 25 -2.215 1.836 -2.827 1.00 0.00 O ATOM 364 CB CYS A 25 -3.180 0.403 -5.726 1.00 0.00 C ATOM 365 SG CYS A 25 -4.108 1.952 -5.918 1.00 0.00 S ATOM 0 H CYS A 25 -1.656 -1.471 -5.500 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.322 1.295 -5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.836 0.082 -6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.861 -0.365 -5.360 1.00 0.00 H new ATOM 370 N ILE A 26 -3.042 -0.249 -2.701 1.00 0.00 N ATOM 371 CA ILE A 26 -3.511 -0.109 -1.311 1.00 0.00 C ATOM 372 C ILE A 26 -2.362 0.238 -0.340 1.00 0.00 C ATOM 373 O ILE A 26 -2.526 1.111 0.511 1.00 0.00 O ATOM 374 CB ILE A 26 -4.363 -1.326 -0.862 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.336 -0.884 0.254 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.522 -2.522 -0.405 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.346 -1.959 0.674 1.00 0.00 C ATOM 0 H ILE A 26 -3.229 -1.163 -3.113 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.184 0.748 -1.278 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.921 -1.671 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.757 -0.586 1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.881 -0.002 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.181 -3.337 -0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.885 -2.853 -1.225 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.901 -2.228 0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.990 -1.566 1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.954 -2.242 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.813 -2.834 1.045 1.00 0.00 H new ATOM 389 N ALA A 27 -1.175 -0.361 -0.510 1.00 0.00 N ATOM 390 CA ALA A 27 0.028 -0.049 0.271 1.00 0.00 C ATOM 391 C ALA A 27 0.533 1.390 0.033 1.00 0.00 C ATOM 392 O ALA A 27 0.828 2.114 0.992 1.00 0.00 O ATOM 393 CB ALA A 27 1.108 -1.092 -0.048 1.00 0.00 C ATOM 0 H ALA A 27 -1.022 -1.089 -1.208 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.222 -0.097 1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.008 -0.871 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.744 -2.085 0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.340 -1.061 -1.112 1.00 0.00 H new ATOM 399 N ARG A 28 0.582 1.840 -1.233 1.00 0.00 N ATOM 400 CA ARG A 28 0.853 3.243 -1.610 1.00 0.00 C ATOM 401 C ARG A 28 -0.129 4.210 -0.941 1.00 0.00 C ATOM 402 O ARG A 28 0.300 5.152 -0.276 1.00 0.00 O ATOM 403 CB ARG A 28 0.823 3.401 -3.145 1.00 0.00 C ATOM 404 CG ARG A 28 2.083 2.888 -3.857 1.00 0.00 C ATOM 405 CD ARG A 28 3.244 3.885 -3.748 1.00 0.00 C ATOM 406 NE ARG A 28 4.378 3.488 -4.607 1.00 0.00 N ATOM 407 CZ ARG A 28 5.368 4.264 -5.011 1.00 0.00 C ATOM 408 NH1 ARG A 28 5.528 5.474 -4.555 1.00 0.00 N ATOM 409 NH2 ARG A 28 6.230 3.835 -5.887 1.00 0.00 N ATOM 0 H ARG A 28 0.432 1.231 -2.038 1.00 0.00 H new ATOM 0 HA ARG A 28 1.850 3.498 -1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.044 2.869 -3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.686 4.455 -3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.382 1.933 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.858 2.705 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.900 4.879 -4.034 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.575 3.948 -2.712 1.00 0.00 H new ATOM 0 HE ARG A 28 4.399 2.517 -4.920 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.878 5.849 -3.864 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.304 6.046 -4.889 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.144 2.893 -6.268 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.991 4.441 -6.193 1.00 0.00 H new ATOM 423 N CYS A 29 -1.433 3.965 -1.077 1.00 0.00 N ATOM 424 CA CYS A 29 -2.491 4.813 -0.522 1.00 0.00 C ATOM 425 C CYS A 29 -2.466 4.878 1.020 1.00 0.00 C ATOM 426 O CYS A 29 -2.698 5.942 1.601 1.00 0.00 O ATOM 427 CB CYS A 29 -3.859 4.326 -1.016 1.00 0.00 C ATOM 428 SG CYS A 29 -5.128 5.621 -0.943 1.00 0.00 S ATOM 0 H CYS A 29 -1.791 3.156 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.309 5.828 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.765 3.971 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.178 3.476 -0.413 1.00 0.00 H new ATOM 433 N ASN A 30 -2.150 3.762 1.691 1.00 0.00 N ATOM 434 CA ASN A 30 -2.020 3.680 3.151 1.00 0.00 C ATOM 435 C ASN A 30 -0.890 4.569 3.716 1.00 0.00 C ATOM 436 O ASN A 30 -1.006 5.063 4.841 1.00 0.00 O ATOM 437 CB ASN A 30 -1.819 2.205 3.542 1.00 0.00 C ATOM 438 CG ASN A 30 -1.756 2.018 5.051 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.759 2.095 5.750 1.00 0.00 O ATOM 440 ND2 ASN A 30 -0.588 1.781 5.605 1.00 0.00 N ATOM 0 H ASN A 30 -1.974 2.873 1.223 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.937 4.068 3.595 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.636 1.608 3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.899 1.833 3.092 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.518 1.661 6.616 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.248 1.717 5.024 1.00 0.00 H new ATOM 447 N GLY A 31 0.183 4.792 2.944 1.00 0.00 N ATOM 448 CA GLY A 31 1.294 5.688 3.297 1.00 0.00 C ATOM 449 C GLY A 31 2.708 5.146 3.040 1.00 0.00 C ATOM 450 O GLY A 31 3.672 5.759 3.505 1.00 0.00 O ATOM 0 H GLY A 31 0.306 4.344 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.176 6.617 2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.210 5.939 4.354 1.00 0.00 H new ATOM 454 N VAL A 32 2.860 4.013 2.342 1.00 0.00 N ATOM 455 CA VAL A 32 4.144 3.348 2.069 1.00 0.00 C ATOM 456 C VAL A 32 4.544 3.522 0.590 1.00 0.00 C ATOM 457 O VAL A 32 3.955 4.309 -0.153 1.00 0.00 O ATOM 458 CB VAL A 32 4.115 1.856 2.495 1.00 0.00 C ATOM 459 CG1 VAL A 32 5.504 1.409 2.990 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.121 1.507 3.616 1.00 0.00 C ATOM 0 H VAL A 32 2.066 3.516 1.937 1.00 0.00 H new ATOM 0 HA VAL A 32 4.911 3.830 2.675 1.00 0.00 H new ATOM 0 HB VAL A 32 3.796 1.338 1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.465 0.360 3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.233 1.534 2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.798 2.016 3.847 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.181 0.441 3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.367 2.077 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.109 1.755 3.295 1.00 0.00 H new ATOM 470 N SER A 33 5.578 2.802 0.163 1.00 0.00 N ATOM 471 CA SER A 33 6.107 2.690 -1.205 1.00 0.00 C ATOM 472 C SER A 33 6.695 1.292 -1.442 1.00 0.00 C ATOM 473 O SER A 33 6.935 0.544 -0.490 1.00 0.00 O ATOM 474 CB SER A 33 7.206 3.737 -1.434 1.00 0.00 C ATOM 475 OG SER A 33 6.668 5.038 -1.575 1.00 0.00 O ATOM 0 H SER A 33 6.117 2.232 0.815 1.00 0.00 H new ATOM 0 HA SER A 33 5.285 2.859 -1.901 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.904 3.721 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.774 3.479 -2.328 1.00 0.00 H new ATOM 0 HG SER A 33 5.757 5.056 -1.213 1.00 0.00 H new ATOM 481 N ILE A 34 6.968 0.952 -2.707 1.00 0.00 N ATOM 482 CA ILE A 34 7.676 -0.270 -3.120 1.00 0.00 C ATOM 483 C ILE A 34 8.607 0.071 -4.295 1.00 0.00 C ATOM 484 O ILE A 34 8.163 0.312 -5.419 1.00 0.00 O ATOM 485 CB ILE A 34 6.738 -1.451 -3.488 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.339 -1.415 -2.825 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.469 -2.767 -3.154 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.397 -2.535 -3.284 1.00 0.00 C ATOM 0 H ILE A 34 6.695 1.536 -3.497 1.00 0.00 H new ATOM 0 HA ILE A 34 8.249 -0.618 -2.260 1.00 0.00 H new ATOM 0 HB ILE A 34 6.527 -1.367 -4.554 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.460 -1.478 -1.744 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.873 -0.453 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.829 -3.613 -3.404 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.392 -2.827 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.704 -2.793 -2.090 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.439 -2.437 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.242 -2.462 -4.361 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.839 -3.503 -3.046 1.00 0.00 H new ATOM 500 N LYS A 35 9.907 0.139 -4.006 1.00 0.00 N ATOM 501 CA LYS A 35 10.994 0.384 -4.981 1.00 0.00 C ATOM 502 C LYS A 35 11.661 -0.909 -5.490 1.00 0.00 C ATOM 503 O LYS A 35 12.342 -0.886 -6.514 1.00 0.00 O ATOM 504 CB LYS A 35 12.055 1.335 -4.388 1.00 0.00 C ATOM 505 CG LYS A 35 11.590 2.788 -4.170 1.00 0.00 C ATOM 506 CD LYS A 35 10.845 3.031 -2.846 1.00 0.00 C ATOM 507 CE LYS A 35 10.837 4.517 -2.442 1.00 0.00 C ATOM 508 NZ LYS A 35 10.058 5.377 -3.374 1.00 0.00 N ATOM 0 H LYS A 35 10.255 0.022 -3.054 1.00 0.00 H new ATOM 0 HA LYS A 35 10.526 0.855 -5.845 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.388 0.930 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 35 12.921 1.344 -5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.460 3.443 -4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 35 10.939 3.075 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.818 2.677 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.314 2.445 -2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.421 4.611 -1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.864 4.880 -2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.092 6.364 -3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.467 5.315 -4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.070 5.055 -3.400 1.00 0.00 H new ATOM 522 N SER A 36 11.433 -2.041 -4.821 1.00 0.00 N ATOM 523 CA SER A 36 12.014 -3.374 -5.088 1.00 0.00 C ATOM 524 C SER A 36 11.356 -4.128 -6.266 1.00 0.00 C ATOM 525 O SER A 36 11.239 -5.356 -6.275 1.00 0.00 O ATOM 526 CB SER A 36 11.960 -4.191 -3.791 1.00 0.00 C ATOM 527 OG SER A 36 12.992 -5.164 -3.751 1.00 0.00 O ATOM 0 H SER A 36 10.797 -2.061 -4.024 1.00 0.00 H new ATOM 0 HA SER A 36 13.046 -3.230 -5.407 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.053 -3.524 -2.934 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.991 -4.682 -3.708 1.00 0.00 H new ATOM 0 HG SER A 36 12.934 -5.668 -2.913 1.00 0.00 H new ATOM 533 N GLU A 37 10.873 -3.386 -7.261 1.00 0.00 N ATOM 534 CA GLU A 37 10.271 -3.913 -8.497 1.00 0.00 C ATOM 535 C GLU A 37 11.237 -4.775 -9.337 1.00 0.00 C ATOM 536 O GLU A 37 12.464 -4.681 -9.219 1.00 0.00 O ATOM 537 CB GLU A 37 9.713 -2.747 -9.339 1.00 0.00 C ATOM 538 CG GLU A 37 8.207 -2.523 -9.116 1.00 0.00 C ATOM 539 CD GLU A 37 7.312 -3.626 -9.732 1.00 0.00 C ATOM 540 OE1 GLU A 37 7.826 -4.682 -10.179 1.00 0.00 O ATOM 541 OE2 GLU A 37 6.070 -3.440 -9.760 1.00 0.00 O ATOM 0 H GLU A 37 10.888 -2.366 -7.234 1.00 0.00 H new ATOM 0 HA GLU A 37 9.463 -4.580 -8.196 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.253 -1.833 -9.090 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.894 -2.947 -10.395 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.012 -2.467 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.926 -1.560 -9.542 1.00 0.00 H new ATOM 548 N GLY A 38 10.676 -5.607 -10.222 1.00 0.00 N ATOM 549 CA GLY A 38 11.422 -6.569 -11.049 1.00 0.00 C ATOM 550 C GLY A 38 12.180 -5.956 -12.238 1.00 0.00 C ATOM 551 O GLY A 38 13.061 -6.602 -12.811 1.00 0.00 O ATOM 0 H GLY A 38 9.670 -5.633 -10.388 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.136 -7.093 -10.414 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.725 -7.316 -11.429 1.00 0.00 H new ATOM 555 N SER A 39 11.852 -4.716 -12.609 1.00 0.00 N ATOM 556 CA SER A 39 12.512 -3.898 -13.641 1.00 0.00 C ATOM 557 C SER A 39 12.299 -2.394 -13.376 1.00 0.00 C ATOM 558 O SER A 39 11.670 -2.022 -12.380 1.00 0.00 O ATOM 559 CB SER A 39 12.004 -4.298 -15.038 1.00 0.00 C ATOM 560 OG SER A 39 10.609 -4.074 -15.179 1.00 0.00 O ATOM 0 H SER A 39 11.073 -4.223 -12.174 1.00 0.00 H new ATOM 0 HA SER A 39 13.585 -4.086 -13.600 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.541 -3.729 -15.796 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.222 -5.351 -15.216 1.00 0.00 H new ATOM 0 HG SER A 39 10.325 -4.338 -16.079 1.00 0.00 H new ATOM 566 N CYS A 40 12.820 -1.525 -14.252 1.00 0.00 N ATOM 567 CA CYS A 40 12.702 -0.058 -14.201 1.00 0.00 C ATOM 568 C CYS A 40 13.027 0.559 -12.813 1.00 0.00 C ATOM 569 O CYS A 40 12.126 1.066 -12.131 1.00 0.00 O ATOM 570 CB CYS A 40 11.319 0.351 -14.736 1.00 0.00 C ATOM 571 SG CYS A 40 10.967 -0.180 -16.436 1.00 0.00 S ATOM 0 H CYS A 40 13.363 -1.840 -15.056 1.00 0.00 H new ATOM 0 HA CYS A 40 13.473 0.363 -14.847 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.555 -0.061 -14.077 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.233 1.436 -14.685 1.00 0.00 H new ATOM 0 HG CYS A 40 9.777 0.217 -16.777 1.00 0.00 H new ATOM 576 N PRO A 41 14.306 0.535 -12.379 1.00 0.00 N ATOM 577 CA PRO A 41 14.727 1.070 -11.079 1.00 0.00 C ATOM 578 C PRO A 41 14.606 2.603 -10.992 1.00 0.00 C ATOM 579 O PRO A 41 14.493 3.302 -12.002 1.00 0.00 O ATOM 580 CB PRO A 41 16.177 0.596 -10.905 1.00 0.00 C ATOM 581 CG PRO A 41 16.687 0.486 -12.340 1.00 0.00 C ATOM 582 CD PRO A 41 15.455 0.003 -13.102 1.00 0.00 C ATOM 0 HA PRO A 41 14.080 0.710 -10.279 1.00 0.00 H new ATOM 0 HB2 PRO A 41 16.765 1.306 -10.323 1.00 0.00 H new ATOM 0 HB3 PRO A 41 16.227 -0.361 -10.386 1.00 0.00 H new ATOM 0 HG2 PRO A 41 17.045 1.444 -12.716 1.00 0.00 H new ATOM 0 HG3 PRO A 41 17.515 -0.218 -12.422 1.00 0.00 H new ATOM 0 HD2 PRO A 41 15.468 0.359 -14.132 1.00 0.00 H new ATOM 0 HD3 PRO A 41 15.422 -1.086 -13.142 1.00 0.00 H new ATOM 590 N THR A 42 14.655 3.130 -9.762 1.00 0.00 N ATOM 591 CA THR A 42 14.404 4.552 -9.432 1.00 0.00 C ATOM 592 C THR A 42 15.503 5.200 -8.559 1.00 0.00 C ATOM 593 O THR A 42 15.425 6.381 -8.213 1.00 0.00 O ATOM 594 CB THR A 42 12.981 4.681 -8.841 1.00 0.00 C ATOM 595 OG1 THR A 42 12.523 6.018 -8.813 1.00 0.00 O ATOM 596 CG2 THR A 42 12.839 4.104 -7.430 1.00 0.00 C ATOM 0 H THR A 42 14.876 2.568 -8.940 1.00 0.00 H new ATOM 0 HA THR A 42 14.455 5.133 -10.353 1.00 0.00 H new ATOM 0 HB THR A 42 12.368 4.090 -9.522 1.00 0.00 H new ATOM 0 HG1 THR A 42 13.249 6.606 -8.519 1.00 0.00 H new ATOM 0 HG21 THR A 42 11.813 4.233 -7.086 1.00 0.00 H new ATOM 0 HG22 THR A 42 13.086 3.043 -7.444 1.00 0.00 H new ATOM 0 HG23 THR A 42 13.517 4.625 -6.754 1.00 0.00 H new ATOM 604 N GLY A 43 16.568 4.454 -8.236 1.00 0.00 N ATOM 605 CA GLY A 43 17.755 4.917 -7.502 1.00 0.00 C ATOM 606 C GLY A 43 18.165 3.949 -6.387 1.00 0.00 C ATOM 607 O GLY A 43 19.105 3.168 -6.558 1.00 0.00 O ATOM 0 H GLY A 43 16.629 3.468 -8.490 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.585 5.038 -8.198 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.554 5.898 -7.072 1.00 0.00 H new ATOM 611 N ILE A 44 17.442 3.996 -5.260 1.00 0.00 N ATOM 612 CA ILE A 44 17.612 3.154 -4.054 1.00 0.00 C ATOM 613 C ILE A 44 16.288 2.545 -3.565 1.00 0.00 C ATOM 614 O ILE A 44 16.333 1.446 -2.970 1.00 0.00 O ATOM 615 CB ILE A 44 18.336 3.914 -2.918 1.00 0.00 C ATOM 616 CG1 ILE A 44 17.592 5.197 -2.477 1.00 0.00 C ATOM 617 CG2 ILE A 44 19.785 4.218 -3.340 1.00 0.00 C ATOM 618 CD1 ILE A 44 18.151 5.816 -1.189 1.00 0.00 C ATOM 619 OXT ILE A 44 15.219 3.158 -3.790 1.00 0.00 O ATOM 0 H ILE A 44 16.675 4.660 -5.153 1.00 0.00 H new ATOM 0 HA ILE A 44 18.249 2.321 -4.353 1.00 0.00 H new ATOM 0 HB ILE A 44 18.345 3.266 -2.042 1.00 0.00 H new ATOM 0 HG12 ILE A 44 17.648 5.934 -3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 44 16.537 4.964 -2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 44 20.293 4.754 -2.538 1.00 0.00 H new ATOM 0 HG22 ILE A 44 20.309 3.284 -3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 44 19.780 4.832 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 44 17.582 6.712 -0.939 1.00 0.00 H new ATOM 0 HD12 ILE A 44 18.071 5.096 -0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 44 19.198 6.081 -1.337 1.00 0.00 H new TER 631 ILE A 44