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 Single : A 1 LYS N :NH3+ 129:sc= 0.0327 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.005) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 139:sc= 0.45 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0133 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.015 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.318 13.280 2.428 1.00 0.00 N ATOM 2 CA LYS A 1 -13.989 12.135 1.748 1.00 0.00 C ATOM 3 C LYS A 1 -13.220 10.828 1.971 1.00 0.00 C ATOM 4 O LYS A 1 -11.996 10.843 2.121 1.00 0.00 O ATOM 5 CB LYS A 1 -14.169 12.382 0.233 1.00 0.00 C ATOM 6 CG LYS A 1 -15.328 13.343 -0.081 1.00 0.00 C ATOM 7 CD LYS A 1 -15.504 13.501 -1.602 1.00 0.00 C ATOM 8 CE LYS A 1 -16.694 14.399 -1.972 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.003 13.740 -1.709 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.193 14.060 1.752 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.904 13.603 3.224 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.389 12.977 2.783 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.978 12.046 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.244 12.789 -0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.347 11.430 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.250 12.965 0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.134 14.316 0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.592 13.920 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.643 12.518 -2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.636 15.327 -1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.630 14.667 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.775 14.384 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.072 12.868 -2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.078 13.507 -0.698 1.00 0.00 H new ATOM 25 N LYS A 2 -13.933 9.691 1.958 1.00 0.00 N ATOM 26 CA LYS A 2 -13.403 8.311 1.941 1.00 0.00 C ATOM 27 C LYS A 2 -14.162 7.464 0.905 1.00 0.00 C ATOM 28 O LYS A 2 -15.249 7.845 0.463 1.00 0.00 O ATOM 29 CB LYS A 2 -13.503 7.675 3.346 1.00 0.00 C ATOM 30 CG LYS A 2 -12.738 8.460 4.429 1.00 0.00 C ATOM 31 CD LYS A 2 -12.739 7.753 5.796 1.00 0.00 C ATOM 32 CE LYS A 2 -11.847 6.502 5.864 1.00 0.00 C ATOM 33 NZ LYS A 2 -10.397 6.837 5.802 1.00 0.00 N ATOM 0 H LYS A 2 -14.953 9.707 1.959 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.351 8.344 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.553 7.606 3.631 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.116 6.657 3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.708 8.609 4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.184 9.449 4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.411 8.460 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.762 7.469 6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.053 5.961 6.788 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.099 5.834 5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.836 5.966 5.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.186 7.299 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.156 7.480 6.583 1.00 0.00 H new ATOM 47 N VAL A 3 -13.599 6.318 0.520 1.00 0.00 N ATOM 48 CA VAL A 3 -14.213 5.338 -0.393 1.00 0.00 C ATOM 49 C VAL A 3 -15.394 4.590 0.252 1.00 0.00 C ATOM 50 O VAL A 3 -15.584 4.641 1.469 1.00 0.00 O ATOM 51 CB VAL A 3 -13.151 4.339 -0.898 1.00 0.00 C ATOM 52 CG1 VAL A 3 -12.015 5.053 -1.641 1.00 0.00 C ATOM 53 CG2 VAL A 3 -12.550 3.456 0.203 1.00 0.00 C ATOM 0 H VAL A 3 -12.674 6.032 0.842 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.615 5.895 -1.239 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.692 3.684 -1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.285 4.319 -1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.421 5.587 -2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.530 5.761 -0.969 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.813 2.782 -0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.069 4.085 0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.341 2.873 0.674 1.00 0.00 H new ATOM 63 N CYS A 4 -16.170 3.857 -0.555 1.00 0.00 N ATOM 64 CA CYS A 4 -17.256 2.989 -0.081 1.00 0.00 C ATOM 65 C CYS A 4 -16.725 1.841 0.807 1.00 0.00 C ATOM 66 O CYS A 4 -17.052 1.768 1.994 1.00 0.00 O ATOM 67 CB CYS A 4 -18.054 2.460 -1.284 1.00 0.00 C ATOM 68 SG CYS A 4 -18.845 3.745 -2.291 1.00 0.00 S ATOM 0 H CYS A 4 -16.060 3.849 -1.569 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.924 3.577 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.385 1.879 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.822 1.777 -0.921 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.487 3.190 -3.276 1.00 0.00 H new ATOM 73 N ALA A 5 -15.900 0.953 0.236 1.00 0.00 N ATOM 74 CA ALA A 5 -15.201 -0.140 0.921 1.00 0.00 C ATOM 75 C ALA A 5 -14.014 -0.649 0.073 1.00 0.00 C ATOM 76 O ALA A 5 -14.200 -1.033 -1.085 1.00 0.00 O ATOM 77 CB ALA A 5 -16.199 -1.281 1.186 1.00 0.00 C ATOM 0 H ALA A 5 -15.693 0.979 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 5 -14.801 0.225 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.690 -2.099 1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.013 -0.915 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.603 -1.639 0.239 1.00 0.00 H new ATOM 83 N CYS A 6 -12.796 -0.669 0.628 1.00 0.00 N ATOM 84 CA CYS A 6 -11.650 -1.348 0.036 1.00 0.00 C ATOM 85 C CYS A 6 -11.812 -2.888 0.069 1.00 0.00 C ATOM 86 O CYS A 6 -12.545 -3.417 0.916 1.00 0.00 O ATOM 87 CB CYS A 6 -10.391 -0.892 0.791 1.00 0.00 C ATOM 88 SG CYS A 6 -9.732 0.713 0.260 1.00 0.00 S ATOM 0 H CYS A 6 -12.582 -0.207 1.512 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.568 -1.082 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.620 -0.842 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.615 -1.648 0.667 1.00 0.00 H new ATOM 93 N PRO A 7 -11.132 -3.626 -0.831 1.00 0.00 N ATOM 94 CA PRO A 7 -11.224 -5.082 -0.919 1.00 0.00 C ATOM 95 C PRO A 7 -10.405 -5.785 0.182 1.00 0.00 C ATOM 96 O PRO A 7 -9.542 -5.177 0.824 1.00 0.00 O ATOM 97 CB PRO A 7 -10.708 -5.412 -2.325 1.00 0.00 C ATOM 98 CG PRO A 7 -9.663 -4.328 -2.582 1.00 0.00 C ATOM 99 CD PRO A 7 -10.235 -3.110 -1.854 1.00 0.00 C ATOM 0 HA PRO A 7 -12.242 -5.438 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.271 -6.410 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.508 -5.382 -3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.686 -4.610 -2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.535 -4.137 -3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.438 -2.515 -1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.769 -2.459 -2.546 1.00 0.00 H new ATOM 107 N LYS A 8 -10.651 -7.091 0.362 1.00 0.00 N ATOM 108 CA LYS A 8 -10.051 -7.959 1.393 1.00 0.00 C ATOM 109 C LYS A 8 -9.161 -9.074 0.812 1.00 0.00 C ATOM 110 O LYS A 8 -8.981 -10.129 1.425 1.00 0.00 O ATOM 111 CB LYS A 8 -11.171 -8.472 2.324 1.00 0.00 C ATOM 112 CG LYS A 8 -10.671 -8.553 3.773 1.00 0.00 C ATOM 113 CD LYS A 8 -11.743 -9.056 4.759 1.00 0.00 C ATOM 114 CE LYS A 8 -11.652 -10.554 5.096 1.00 0.00 C ATOM 115 NZ LYS A 8 -10.494 -10.871 5.975 1.00 0.00 N ATOM 0 H LYS A 8 -11.305 -7.598 -0.235 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.353 -7.370 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.032 -7.807 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.505 -9.455 1.993 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.808 -9.217 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.331 -7.567 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.664 -8.484 5.683 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.728 -8.851 4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.573 -10.869 5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.570 -11.127 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.477 -11.892 6.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.611 -10.596 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.583 -10.347 6.869 1.00 0.00 H new ATOM 129 N ILE A 9 -8.614 -8.844 -0.385 1.00 0.00 N ATOM 130 CA ILE A 9 -7.574 -9.627 -1.045 1.00 0.00 C ATOM 131 C ILE A 9 -6.282 -9.730 -0.206 1.00 0.00 C ATOM 132 O ILE A 9 -6.132 -9.075 0.828 1.00 0.00 O ATOM 133 CB ILE A 9 -7.308 -8.987 -2.428 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.840 -7.513 -2.342 1.00 0.00 C ATOM 135 CG2 ILE A 9 -8.536 -9.153 -3.343 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.289 -6.963 -3.664 1.00 0.00 C ATOM 0 H ILE A 9 -8.909 -8.051 -0.955 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.918 -10.654 -1.163 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.472 -9.526 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.677 -6.893 -2.022 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.070 -7.430 -1.575 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.332 -8.697 -4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.748 -10.214 -3.478 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.398 -8.666 -2.887 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.981 -5.926 -3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.431 -7.558 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.063 -7.013 -4.430 1.00 0.00 H new ATOM 148 N LEU A 10 -5.324 -10.534 -0.672 1.00 0.00 N ATOM 149 CA LEU A 10 -4.018 -10.744 -0.037 1.00 0.00 C ATOM 150 C LEU A 10 -2.903 -10.408 -1.046 1.00 0.00 C ATOM 151 O LEU A 10 -2.279 -11.299 -1.630 1.00 0.00 O ATOM 152 CB LEU A 10 -3.979 -12.176 0.546 1.00 0.00 C ATOM 153 CG LEU A 10 -3.048 -12.363 1.759 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.156 -13.802 2.267 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.574 -12.083 1.463 1.00 0.00 C ATOM 0 H LEU A 10 -5.438 -11.075 -1.529 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.850 -10.074 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.990 -12.461 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.668 -12.863 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.378 -11.636 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.498 -13.935 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.185 -14.007 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.863 -14.491 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.986 -12.237 2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.225 -12.760 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.460 -11.052 1.127 1.00 0.00 H new ATOM 167 N LYS A 11 -2.681 -9.106 -1.286 1.00 0.00 N ATOM 168 CA LYS A 11 -1.653 -8.596 -2.207 1.00 0.00 C ATOM 169 C LYS A 11 -1.007 -7.322 -1.636 1.00 0.00 C ATOM 170 O LYS A 11 -1.289 -6.228 -2.129 1.00 0.00 O ATOM 171 CB LYS A 11 -2.277 -8.392 -3.605 1.00 0.00 C ATOM 172 CG LYS A 11 -1.207 -8.242 -4.700 1.00 0.00 C ATOM 173 CD LYS A 11 -1.836 -7.795 -6.029 1.00 0.00 C ATOM 174 CE LYS A 11 -0.893 -7.950 -7.232 1.00 0.00 C ATOM 175 NZ LYS A 11 0.352 -7.146 -7.104 1.00 0.00 N ATOM 0 H LYS A 11 -3.220 -8.365 -0.838 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.846 -9.321 -2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.921 -9.239 -3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.910 -7.505 -3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.459 -7.514 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.689 -9.191 -4.840 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.740 -8.376 -6.208 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.139 -6.751 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.629 -9.001 -7.346 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.419 -7.653 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.947 -7.292 -7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.108 -6.138 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.873 -7.445 -6.255 1.00 0.00 H new ATOM 189 N PRO A 12 -0.179 -7.433 -0.580 1.00 0.00 N ATOM 190 CA PRO A 12 0.411 -6.270 0.072 1.00 0.00 C ATOM 191 C PRO A 12 1.434 -5.568 -0.821 1.00 0.00 C ATOM 192 O PRO A 12 1.941 -6.135 -1.791 1.00 0.00 O ATOM 193 CB PRO A 12 1.008 -6.785 1.384 1.00 0.00 C ATOM 194 CG PRO A 12 1.326 -8.242 1.076 1.00 0.00 C ATOM 195 CD PRO A 12 0.221 -8.653 0.103 1.00 0.00 C ATOM 0 HA PRO A 12 -0.335 -5.501 0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.902 -6.229 1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.303 -6.693 2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.314 -8.351 0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.314 -8.854 1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.582 -9.398 -0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.621 -9.099 0.633 1.00 0.00 H new ATOM 203 N VAL A 13 1.704 -4.302 -0.509 1.00 0.00 N ATOM 204 CA VAL A 13 2.471 -3.366 -1.350 1.00 0.00 C ATOM 205 C VAL A 13 3.300 -2.399 -0.508 1.00 0.00 C ATOM 206 O VAL A 13 2.870 -1.991 0.574 1.00 0.00 O ATOM 207 CB VAL A 13 1.548 -2.572 -2.300 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.749 -3.500 -3.224 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.546 -1.655 -1.587 1.00 0.00 C ATOM 0 H VAL A 13 1.387 -3.879 0.364 1.00 0.00 H new ATOM 0 HA VAL A 13 3.151 -3.972 -1.949 1.00 0.00 H new ATOM 0 HB VAL A 13 2.237 -1.949 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.112 -2.903 -3.877 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.437 -4.091 -3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.130 -4.167 -2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.062 -1.135 -2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.099 -2.252 -0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.086 -0.925 -0.984 1.00 0.00 H new ATOM 219 N CYS A 14 4.463 -1.997 -1.019 1.00 0.00 N ATOM 220 CA CYS A 14 5.365 -1.040 -0.381 1.00 0.00 C ATOM 221 C CYS A 14 5.041 0.395 -0.827 1.00 0.00 C ATOM 222 O CYS A 14 5.152 0.731 -2.013 1.00 0.00 O ATOM 223 CB CYS A 14 6.821 -1.389 -0.710 1.00 0.00 C ATOM 224 SG CYS A 14 8.006 -0.562 0.383 1.00 0.00 S ATOM 0 H CYS A 14 4.813 -2.338 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 14 5.225 -1.099 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.957 -2.468 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.032 -1.112 -1.743 1.00 0.00 H new ATOM 229 N GLY A 15 4.631 1.255 0.107 1.00 0.00 N ATOM 230 CA GLY A 15 4.411 2.678 -0.167 1.00 0.00 C ATOM 231 C GLY A 15 5.711 3.484 -0.253 1.00 0.00 C ATOM 232 O GLY A 15 6.766 3.038 0.203 1.00 0.00 O ATOM 0 H GLY A 15 4.442 0.987 1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.865 2.781 -1.105 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.781 3.099 0.617 1.00 0.00 H new ATOM 236 N SER A 16 5.646 4.706 -0.791 1.00 0.00 N ATOM 237 CA SER A 16 6.809 5.610 -0.896 1.00 0.00 C ATOM 238 C SER A 16 7.365 6.086 0.462 1.00 0.00 C ATOM 239 O SER A 16 8.524 6.495 0.546 1.00 0.00 O ATOM 240 CB SER A 16 6.483 6.808 -1.793 1.00 0.00 C ATOM 241 OG SER A 16 5.393 7.554 -1.279 1.00 0.00 O ATOM 0 H SER A 16 4.785 5.103 -1.169 1.00 0.00 H new ATOM 0 HA SER A 16 7.603 5.016 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.359 7.451 -1.877 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.246 6.459 -2.798 1.00 0.00 H new ATOM 0 HG SER A 16 5.208 8.313 -1.871 1.00 0.00 H new ATOM 247 N ASP A 17 6.588 5.957 1.543 1.00 0.00 N ATOM 248 CA ASP A 17 7.023 6.122 2.940 1.00 0.00 C ATOM 249 C ASP A 17 7.980 5.004 3.428 1.00 0.00 C ATOM 250 O ASP A 17 8.672 5.169 4.435 1.00 0.00 O ATOM 251 CB ASP A 17 5.766 6.178 3.824 1.00 0.00 C ATOM 252 CG ASP A 17 6.081 6.479 5.301 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.500 7.621 5.609 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.875 5.586 6.158 1.00 0.00 O ATOM 0 H ASP A 17 5.597 5.725 1.469 1.00 0.00 H new ATOM 0 HA ASP A 17 7.598 7.046 3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.092 6.943 3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.239 5.226 3.757 1.00 0.00 H new ATOM 259 N GLY A 18 8.041 3.871 2.718 1.00 0.00 N ATOM 260 CA GLY A 18 8.867 2.697 3.034 1.00 0.00 C ATOM 261 C GLY A 18 8.171 1.625 3.889 1.00 0.00 C ATOM 262 O GLY A 18 8.751 0.561 4.121 1.00 0.00 O ATOM 0 H GLY A 18 7.491 3.741 1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.194 2.240 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.763 3.032 3.556 1.00 0.00 H new ATOM 266 N ARG A 19 6.938 1.877 4.355 1.00 0.00 N ATOM 267 CA ARG A 19 6.060 0.896 5.021 1.00 0.00 C ATOM 268 C ARG A 19 5.284 0.050 3.998 1.00 0.00 C ATOM 269 O ARG A 19 5.125 0.436 2.839 1.00 0.00 O ATOM 270 CB ARG A 19 5.130 1.655 5.993 1.00 0.00 C ATOM 271 CG ARG A 19 4.331 0.768 6.965 1.00 0.00 C ATOM 272 CD ARG A 19 3.718 1.592 8.107 1.00 0.00 C ATOM 273 NE ARG A 19 2.839 0.770 8.966 1.00 0.00 N ATOM 274 CZ ARG A 19 3.180 -0.062 9.935 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.422 -0.277 10.270 1.00 0.00 N ATOM 276 NH2 ARG A 19 2.264 -0.708 10.599 1.00 0.00 N ATOM 0 H ARG A 19 6.508 2.799 4.277 1.00 0.00 H new ATOM 0 HA ARG A 19 6.659 0.186 5.592 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.732 2.353 6.575 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.428 2.250 5.409 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.539 0.253 6.421 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.985 0.000 7.379 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.515 2.025 8.711 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.147 2.422 7.691 1.00 0.00 H new ATOM 0 HE ARG A 19 1.838 0.856 8.788 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.174 0.205 9.778 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.641 -0.928 11.024 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.279 -0.573 10.372 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.532 -1.349 11.346 1.00 0.00 H new ATOM 290 N THR A 20 4.765 -1.087 4.453 1.00 0.00 N ATOM 291 CA THR A 20 3.912 -2.023 3.695 1.00 0.00 C ATOM 292 C THR A 20 2.482 -2.022 4.238 1.00 0.00 C ATOM 293 O THR A 20 2.288 -2.109 5.453 1.00 0.00 O ATOM 294 CB THR A 20 4.477 -3.455 3.759 1.00 0.00 C ATOM 295 OG1 THR A 20 5.743 -3.514 3.131 1.00 0.00 O ATOM 296 CG2 THR A 20 3.600 -4.486 3.049 1.00 0.00 C ATOM 0 H THR A 20 4.931 -1.405 5.408 1.00 0.00 H new ATOM 0 HA THR A 20 3.901 -1.687 2.658 1.00 0.00 H new ATOM 0 HB THR A 20 4.528 -3.693 4.821 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.090 -4.429 3.181 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.057 -5.472 3.133 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.613 -4.503 3.510 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.504 -4.219 1.997 1.00 0.00 H new ATOM 304 N TYR A 21 1.480 -1.986 3.354 1.00 0.00 N ATOM 305 CA TYR A 21 0.060 -2.090 3.671 1.00 0.00 C ATOM 306 C TYR A 21 -0.574 -3.311 2.971 1.00 0.00 C ATOM 307 O TYR A 21 0.021 -3.877 2.052 1.00 0.00 O ATOM 308 CB TYR A 21 -0.617 -0.789 3.231 1.00 0.00 C ATOM 309 CG TYR A 21 0.062 0.516 3.616 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.997 1.106 2.741 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.272 1.164 4.823 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.601 2.335 3.069 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.334 2.392 5.156 1.00 0.00 C ATOM 314 CZ TYR A 21 1.270 2.981 4.280 1.00 0.00 C ATOM 315 OH TYR A 21 1.851 4.168 4.607 1.00 0.00 O ATOM 0 H TYR A 21 1.649 -1.879 2.354 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.075 -2.235 4.743 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.715 -0.810 2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.626 -0.778 3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.251 0.613 1.814 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.993 0.719 5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.316 2.783 2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.081 2.883 6.084 1.00 0.00 H new ATOM 0 HH TYR A 21 1.508 4.472 5.473 1.00 0.00 H new ATOM 325 N ALA A 22 -1.781 -3.721 3.382 1.00 0.00 N ATOM 326 CA ALA A 22 -2.399 -5.005 3.002 1.00 0.00 C ATOM 327 C ALA A 22 -2.770 -5.138 1.510 1.00 0.00 C ATOM 328 O ALA A 22 -2.741 -6.243 0.962 1.00 0.00 O ATOM 329 CB ALA A 22 -3.650 -5.213 3.867 1.00 0.00 C ATOM 0 H ALA A 22 -2.369 -3.161 4.000 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.645 -5.773 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.123 -6.159 3.601 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.366 -5.232 4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.351 -4.396 3.695 1.00 0.00 H new ATOM 335 N ASN A 23 -3.105 -4.024 0.852 1.00 0.00 N ATOM 336 CA ASN A 23 -3.335 -3.905 -0.588 1.00 0.00 C ATOM 337 C ASN A 23 -3.193 -2.440 -1.033 1.00 0.00 C ATOM 338 O ASN A 23 -3.079 -1.534 -0.204 1.00 0.00 O ATOM 339 CB ASN A 23 -4.699 -4.487 -1.025 1.00 0.00 C ATOM 340 CG ASN A 23 -5.765 -4.645 0.056 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.865 -5.657 0.729 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.634 -3.677 0.238 1.00 0.00 N ATOM 0 H ASN A 23 -3.229 -3.135 1.337 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.571 -4.503 -1.086 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.104 -3.847 -1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.522 -5.465 -1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.375 -3.780 0.932 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.568 -2.822 -0.314 1.00 0.00 H new ATOM 349 N SER A 24 -3.251 -2.188 -2.340 1.00 0.00 N ATOM 350 CA SER A 24 -3.113 -0.841 -2.900 1.00 0.00 C ATOM 351 C SER A 24 -4.167 0.162 -2.413 1.00 0.00 C ATOM 352 O SER A 24 -3.831 1.293 -2.064 1.00 0.00 O ATOM 353 CB SER A 24 -3.077 -0.898 -4.430 1.00 0.00 C ATOM 354 OG SER A 24 -4.242 -1.549 -4.917 1.00 0.00 O ATOM 0 H SER A 24 -3.395 -2.913 -3.043 1.00 0.00 H new ATOM 0 HA SER A 24 -2.163 -0.461 -2.524 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.016 0.111 -4.839 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.186 -1.431 -4.762 1.00 0.00 H new ATOM 0 HG SER A 24 -4.214 -1.581 -5.896 1.00 0.00 H new ATOM 360 N CYS A 25 -5.430 -0.266 -2.318 1.00 0.00 N ATOM 361 CA CYS A 25 -6.573 0.530 -1.845 1.00 0.00 C ATOM 362 C CYS A 25 -6.368 1.111 -0.439 1.00 0.00 C ATOM 363 O CYS A 25 -6.641 2.274 -0.155 1.00 0.00 O ATOM 364 CB CYS A 25 -7.797 -0.384 -1.824 1.00 0.00 C ATOM 365 SG CYS A 25 -9.391 0.477 -1.740 1.00 0.00 S ATOM 0 H CYS A 25 -5.697 -1.215 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.695 1.376 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.783 -1.006 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.717 -1.055 -0.968 1.00 0.00 H new ATOM 370 N ILE A 26 -5.884 0.258 0.455 1.00 0.00 N ATOM 371 CA ILE A 26 -5.652 0.617 1.861 1.00 0.00 C ATOM 372 C ILE A 26 -4.494 1.605 1.988 1.00 0.00 C ATOM 373 O ILE A 26 -4.618 2.593 2.708 1.00 0.00 O ATOM 374 CB ILE A 26 -5.495 -0.637 2.760 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.137 -0.447 4.146 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.059 -1.044 3.063 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.670 -0.370 4.137 1.00 0.00 C ATOM 0 H ILE A 26 -5.639 -0.706 0.232 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.539 1.130 2.233 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.985 -1.404 2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.832 -1.273 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.743 0.467 4.592 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.058 -1.930 3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.539 -1.265 2.131 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.551 -0.229 3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.034 -0.236 5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.988 0.473 3.524 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.078 -1.293 3.725 1.00 0.00 H new ATOM 389 N ALA A 27 -3.414 1.387 1.232 1.00 0.00 N ATOM 390 CA ALA A 27 -2.267 2.295 1.150 1.00 0.00 C ATOM 391 C ALA A 27 -2.710 3.726 0.789 1.00 0.00 C ATOM 392 O ALA A 27 -2.481 4.662 1.563 1.00 0.00 O ATOM 393 CB ALA A 27 -1.238 1.736 0.155 1.00 0.00 C ATOM 0 H ALA A 27 -3.311 0.557 0.648 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.792 2.360 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.385 2.412 0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.901 0.756 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.697 1.643 -0.829 1.00 0.00 H new ATOM 399 N ARG A 28 -3.421 3.890 -0.340 1.00 0.00 N ATOM 400 CA ARG A 28 -3.950 5.190 -0.791 1.00 0.00 C ATOM 401 C ARG A 28 -4.905 5.835 0.219 1.00 0.00 C ATOM 402 O ARG A 28 -4.834 7.044 0.431 1.00 0.00 O ATOM 403 CB ARG A 28 -4.554 5.090 -2.204 1.00 0.00 C ATOM 404 CG ARG A 28 -5.773 4.157 -2.317 1.00 0.00 C ATOM 405 CD ARG A 28 -6.440 4.189 -3.701 1.00 0.00 C ATOM 406 NE ARG A 28 -6.919 5.538 -4.080 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.925 6.229 -3.571 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.689 5.759 -2.626 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.183 7.428 -4.006 1.00 0.00 N ATOM 0 H ARG A 28 -3.646 3.120 -0.970 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.101 5.870 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.846 6.088 -2.531 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.782 4.742 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.462 3.136 -2.096 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.507 4.437 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.729 3.838 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.281 3.495 -3.710 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.405 5.995 -4.833 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.521 4.825 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.455 6.325 -2.261 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.608 7.838 -4.742 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.960 7.958 -3.611 1.00 0.00 H new ATOM 423 N CYS A 29 -5.742 5.040 0.891 1.00 0.00 N ATOM 424 CA CYS A 29 -6.644 5.516 1.943 1.00 0.00 C ATOM 425 C CYS A 29 -5.915 5.912 3.246 1.00 0.00 C ATOM 426 O CYS A 29 -6.422 6.743 4.002 1.00 0.00 O ATOM 427 CB CYS A 29 -7.715 4.449 2.204 1.00 0.00 C ATOM 428 SG CYS A 29 -8.960 4.330 0.891 1.00 0.00 S ATOM 0 H CYS A 29 -5.813 4.037 0.718 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.112 6.434 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.229 3.480 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.214 4.671 3.147 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.233 3.079 0.663 1.00 0.00 H new ATOM 433 N ASN A 30 -4.718 5.369 3.497 1.00 0.00 N ATOM 434 CA ASN A 30 -3.832 5.756 4.602 1.00 0.00 C ATOM 435 C ASN A 30 -3.136 7.117 4.368 1.00 0.00 C ATOM 436 O ASN A 30 -2.705 7.761 5.327 1.00 0.00 O ATOM 437 CB ASN A 30 -2.795 4.634 4.816 1.00 0.00 C ATOM 438 CG ASN A 30 -2.441 4.468 6.280 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.522 5.073 6.811 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.173 3.631 6.982 1.00 0.00 N ATOM 0 H ASN A 30 -4.327 4.625 2.919 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.439 5.886 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.190 3.695 4.429 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.893 4.859 4.247 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.974 3.486 7.972 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.940 3.127 6.537 1.00 0.00 H new ATOM 447 N GLY A 31 -3.054 7.571 3.109 1.00 0.00 N ATOM 448 CA GLY A 31 -2.531 8.882 2.699 1.00 0.00 C ATOM 449 C GLY A 31 -1.245 8.856 1.857 1.00 0.00 C ATOM 450 O GLY A 31 -0.672 9.918 1.605 1.00 0.00 O ATOM 0 H GLY A 31 -3.364 7.011 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.304 9.399 2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.344 9.474 3.595 1.00 0.00 H new ATOM 454 N VAL A 32 -0.775 7.677 1.422 1.00 0.00 N ATOM 455 CA VAL A 32 0.467 7.491 0.636 1.00 0.00 C ATOM 456 C VAL A 32 0.215 6.561 -0.556 1.00 0.00 C ATOM 457 O VAL A 32 -0.635 5.676 -0.490 1.00 0.00 O ATOM 458 CB VAL A 32 1.610 6.916 1.506 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.984 7.161 0.872 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.671 7.501 2.927 1.00 0.00 C ATOM 0 H VAL A 32 -1.258 6.798 1.610 1.00 0.00 H new ATOM 0 HA VAL A 32 0.771 8.473 0.273 1.00 0.00 H new ATOM 0 HB VAL A 32 1.380 5.852 1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.760 6.743 1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.024 6.682 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.146 8.233 0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.498 7.047 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.822 8.579 2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.736 7.292 3.447 1.00 0.00 H new ATOM 470 N SER A 33 0.968 6.721 -1.645 1.00 0.00 N ATOM 471 CA SER A 33 0.896 5.821 -2.810 1.00 0.00 C ATOM 472 C SER A 33 1.920 4.689 -2.729 1.00 0.00 C ATOM 473 O SER A 33 2.943 4.777 -2.047 1.00 0.00 O ATOM 474 CB SER A 33 1.064 6.598 -4.116 1.00 0.00 C ATOM 475 OG SER A 33 0.804 5.773 -5.240 1.00 0.00 O ATOM 0 H SER A 33 1.646 7.476 -1.750 1.00 0.00 H new ATOM 0 HA SER A 33 -0.096 5.368 -2.797 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.387 7.452 -4.124 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.077 6.994 -4.179 1.00 0.00 H new ATOM 0 HG SER A 33 0.917 6.295 -6.062 1.00 0.00 H new ATOM 481 N ILE A 34 1.634 3.622 -3.468 1.00 0.00 N ATOM 482 CA ILE A 34 2.460 2.460 -3.741 1.00 0.00 C ATOM 483 C ILE A 34 3.655 2.902 -4.610 1.00 0.00 C ATOM 484 O ILE A 34 3.468 3.442 -5.704 1.00 0.00 O ATOM 485 CB ILE A 34 1.571 1.325 -4.351 1.00 0.00 C ATOM 486 CG1 ILE A 34 2.328 0.538 -5.430 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.188 1.758 -4.893 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.688 -0.783 -5.864 1.00 0.00 C ATOM 0 H ILE A 34 0.730 3.546 -3.934 1.00 0.00 H new ATOM 0 HA ILE A 34 2.889 2.031 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 34 1.355 0.688 -3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.435 1.174 -6.309 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.333 0.330 -5.063 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.336 0.888 -5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.398 2.198 -4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.322 2.494 -5.686 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.307 -1.253 -6.628 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.606 -1.448 -5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.695 -0.590 -6.269 1.00 0.00 H new ATOM 500 N LYS A 35 4.890 2.666 -4.141 1.00 0.00 N ATOM 501 CA LYS A 35 6.087 2.670 -4.993 1.00 0.00 C ATOM 502 C LYS A 35 6.204 1.348 -5.766 1.00 0.00 C ATOM 503 O LYS A 35 6.388 1.363 -6.984 1.00 0.00 O ATOM 504 CB LYS A 35 7.325 2.940 -4.124 1.00 0.00 C ATOM 505 CG LYS A 35 8.603 2.962 -4.974 1.00 0.00 C ATOM 506 CD LYS A 35 9.853 3.252 -4.140 1.00 0.00 C ATOM 507 CE LYS A 35 10.020 4.734 -3.779 1.00 0.00 C ATOM 508 NZ LYS A 35 11.333 4.974 -3.123 1.00 0.00 N ATOM 0 H LYS A 35 5.086 2.467 -3.160 1.00 0.00 H new ATOM 0 HA LYS A 35 6.009 3.465 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.211 3.894 -3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.409 2.171 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.719 2.001 -5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.505 3.719 -5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.811 2.665 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.733 2.919 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.942 5.343 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.214 5.044 -3.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.424 5.983 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.395 4.408 -2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.100 4.699 -3.770 1.00 0.00 H new ATOM 522 N SER A 36 6.090 0.220 -5.062 1.00 0.00 N ATOM 523 CA SER A 36 6.253 -1.138 -5.605 1.00 0.00 C ATOM 524 C SER A 36 5.298 -2.157 -4.979 1.00 0.00 C ATOM 525 O SER A 36 4.723 -1.950 -3.909 1.00 0.00 O ATOM 526 CB SER A 36 7.705 -1.607 -5.440 1.00 0.00 C ATOM 527 OG SER A 36 8.164 -1.434 -4.107 1.00 0.00 O ATOM 0 H SER A 36 5.875 0.222 -4.065 1.00 0.00 H new ATOM 0 HA SER A 36 6.000 -1.080 -6.664 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.782 -2.658 -5.718 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.347 -1.049 -6.121 1.00 0.00 H new ATOM 0 HG SER A 36 9.091 -1.744 -4.037 1.00 0.00 H new ATOM 533 N GLU A 37 5.116 -3.281 -5.670 1.00 0.00 N ATOM 534 CA GLU A 37 4.264 -4.394 -5.267 1.00 0.00 C ATOM 535 C GLU A 37 5.013 -5.433 -4.410 1.00 0.00 C ATOM 536 O GLU A 37 6.236 -5.575 -4.491 1.00 0.00 O ATOM 537 CB GLU A 37 3.612 -5.011 -6.518 1.00 0.00 C ATOM 538 CG GLU A 37 4.498 -5.267 -7.754 1.00 0.00 C ATOM 539 CD GLU A 37 5.569 -6.360 -7.551 1.00 0.00 C ATOM 540 OE1 GLU A 37 5.208 -7.511 -7.208 1.00 0.00 O ATOM 541 OE2 GLU A 37 6.770 -6.085 -7.797 1.00 0.00 O ATOM 0 H GLU A 37 5.579 -3.446 -6.564 1.00 0.00 H new ATOM 0 HA GLU A 37 3.475 -4.014 -4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.166 -5.962 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.795 -4.357 -6.824 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.860 -5.550 -8.591 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.993 -4.336 -8.031 1.00 0.00 H new ATOM 548 N GLY A 38 4.264 -6.157 -3.574 1.00 0.00 N ATOM 549 CA GLY A 38 4.784 -7.035 -2.529 1.00 0.00 C ATOM 550 C GLY A 38 5.217 -6.248 -1.287 1.00 0.00 C ATOM 551 O GLY A 38 5.493 -5.045 -1.341 1.00 0.00 O ATOM 0 H GLY A 38 3.245 -6.146 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.020 -7.761 -2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.633 -7.598 -2.917 1.00 0.00 H new ATOM 555 N SER A 39 5.329 -6.942 -0.159 1.00 0.00 N ATOM 556 CA SER A 39 6.026 -6.440 1.032 1.00 0.00 C ATOM 557 C SER A 39 7.498 -6.184 0.695 1.00 0.00 C ATOM 558 O SER A 39 8.174 -7.062 0.150 1.00 0.00 O ATOM 559 CB SER A 39 5.954 -7.444 2.182 1.00 0.00 C ATOM 560 OG SER A 39 4.650 -7.990 2.336 1.00 0.00 O ATOM 0 H SER A 39 4.938 -7.876 -0.039 1.00 0.00 H new ATOM 0 HA SER A 39 5.538 -5.516 1.342 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.665 -8.250 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.253 -6.955 3.109 1.00 0.00 H new ATOM 0 HG SER A 39 4.648 -8.628 3.080 1.00 0.00 H new ATOM 566 N CYS A 40 7.997 -4.982 0.975 1.00 0.00 N ATOM 567 CA CYS A 40 9.352 -4.594 0.563 1.00 0.00 C ATOM 568 C CYS A 40 10.467 -5.335 1.335 1.00 0.00 C ATOM 569 O CYS A 40 10.256 -5.776 2.473 1.00 0.00 O ATOM 570 CB CYS A 40 9.553 -3.070 0.597 1.00 0.00 C ATOM 571 SG CYS A 40 8.491 -2.064 1.665 1.00 0.00 S ATOM 0 H CYS A 40 7.488 -4.259 1.484 1.00 0.00 H new ATOM 0 HA CYS A 40 9.443 -4.914 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.586 -2.881 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.438 -2.701 -0.422 1.00 0.00 H new ATOM 576 N PRO A 41 11.669 -5.462 0.735 1.00 0.00 N ATOM 577 CA PRO A 41 12.816 -6.123 1.358 1.00 0.00 C ATOM 578 C PRO A 41 13.399 -5.295 2.516 1.00 0.00 C ATOM 579 O PRO A 41 13.305 -4.066 2.537 1.00 0.00 O ATOM 580 CB PRO A 41 13.829 -6.311 0.220 1.00 0.00 C ATOM 581 CG PRO A 41 13.525 -5.153 -0.730 1.00 0.00 C ATOM 582 CD PRO A 41 12.009 -4.996 -0.605 1.00 0.00 C ATOM 0 HA PRO A 41 12.537 -7.074 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.855 -6.270 0.586 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.704 -7.276 -0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.050 -4.243 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.824 -5.381 -1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.711 -3.957 -0.745 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.492 -5.581 -1.365 1.00 0.00 H new ATOM 590 N THR A 42 14.041 -5.967 3.475 1.00 0.00 N ATOM 591 CA THR A 42 14.549 -5.373 4.732 1.00 0.00 C ATOM 592 C THR A 42 15.845 -4.555 4.576 1.00 0.00 C ATOM 593 O THR A 42 16.320 -3.947 5.538 1.00 0.00 O ATOM 594 CB THR A 42 14.760 -6.463 5.812 1.00 0.00 C ATOM 595 OG1 THR A 42 13.975 -7.618 5.563 1.00 0.00 O ATOM 596 CG2 THR A 42 14.360 -5.972 7.206 1.00 0.00 C ATOM 0 H THR A 42 14.231 -6.967 3.405 1.00 0.00 H new ATOM 0 HA THR A 42 13.774 -4.672 5.041 1.00 0.00 H new ATOM 0 HB THR A 42 15.824 -6.698 5.770 1.00 0.00 H new ATOM 0 HG1 THR A 42 14.138 -8.282 6.265 1.00 0.00 H new ATOM 0 HG21 THR A 42 14.524 -6.768 7.933 1.00 0.00 H new ATOM 0 HG22 THR A 42 14.965 -5.105 7.474 1.00 0.00 H new ATOM 0 HG23 THR A 42 13.306 -5.693 7.205 1.00 0.00 H new ATOM 604 N GLY A 43 16.432 -4.534 3.374 1.00 0.00 N ATOM 605 CA GLY A 43 17.718 -3.898 3.057 1.00 0.00 C ATOM 606 C GLY A 43 17.649 -2.369 2.945 1.00 0.00 C ATOM 607 O GLY A 43 18.148 -1.656 3.821 1.00 0.00 O ATOM 0 H GLY A 43 16.007 -4.978 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.442 -4.163 3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.090 -4.304 2.117 1.00 0.00 H new ATOM 611 N ILE A 44 17.068 -1.868 1.845 1.00 0.00 N ATOM 612 CA ILE A 44 16.904 -0.430 1.525 1.00 0.00 C ATOM 613 C ILE A 44 15.877 0.228 2.466 1.00 0.00 C ATOM 614 O ILE A 44 16.246 1.202 3.162 1.00 0.00 O ATOM 615 CB ILE A 44 16.557 -0.240 0.026 1.00 0.00 C ATOM 616 CG1 ILE A 44 17.677 -0.827 -0.874 1.00 0.00 C ATOM 617 CG2 ILE A 44 16.370 1.259 -0.282 1.00 0.00 C ATOM 618 CD1 ILE A 44 17.366 -0.808 -2.377 1.00 0.00 C ATOM 619 OXT ILE A 44 14.712 -0.231 2.511 1.00 0.00 O ATOM 0 H ILE A 44 16.682 -2.473 1.120 1.00 0.00 H new ATOM 0 HA ILE A 44 17.852 0.081 1.695 1.00 0.00 H new ATOM 0 HB ILE A 44 15.629 -0.771 -0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 44 18.596 -0.267 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 44 17.868 -1.856 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.126 1.386 -1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 44 15.559 1.657 0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 44 17.292 1.795 -0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 44 18.203 -1.237 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 44 16.467 -1.394 -2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 44 17.206 0.220 -2.703 1.00 0.00 H new TER 631 ILE A 44