USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 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 20 THR OG1 : rot 170:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (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 4 CYS SG : rot 180:sc= 0.0474 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 -41:sc= 0.0133 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.178 K(o=0.18,f=-4.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0779 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 180:sc= 0.0129 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.261 -0.724 -8.092 1.00 0.00 N ATOM 2 CA LYS A 1 -17.293 0.590 -7.389 1.00 0.00 C ATOM 3 C LYS A 1 -16.918 0.406 -5.909 1.00 0.00 C ATOM 4 O LYS A 1 -17.742 -0.052 -5.115 1.00 0.00 O ATOM 5 CB LYS A 1 -18.672 1.269 -7.588 1.00 0.00 C ATOM 6 CG LYS A 1 -18.708 2.741 -7.137 1.00 0.00 C ATOM 7 CD LYS A 1 -20.031 3.433 -7.514 1.00 0.00 C ATOM 8 CE LYS A 1 -21.221 2.921 -6.686 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.501 3.533 -7.135 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.516 -0.589 -9.091 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.305 -1.128 -8.030 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.940 -1.373 -7.646 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.550 1.260 -7.820 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.945 1.214 -8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.426 0.710 -7.034 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.568 2.792 -6.057 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.876 3.279 -7.592 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.928 4.509 -7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.233 3.271 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.285 1.836 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.057 3.148 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.283 3.166 -6.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.447 4.566 -7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.668 3.295 -8.133 1.00 0.00 H new ATOM 25 N LYS A 2 -15.665 0.718 -5.532 1.00 0.00 N ATOM 26 CA LYS A 2 -15.076 0.477 -4.191 1.00 0.00 C ATOM 27 C LYS A 2 -14.361 1.709 -3.612 1.00 0.00 C ATOM 28 O LYS A 2 -13.134 1.767 -3.531 1.00 0.00 O ATOM 29 CB LYS A 2 -14.198 -0.794 -4.189 1.00 0.00 C ATOM 30 CG LYS A 2 -13.175 -0.907 -5.337 1.00 0.00 C ATOM 31 CD LYS A 2 -12.066 -1.907 -4.972 1.00 0.00 C ATOM 32 CE LYS A 2 -11.093 -2.175 -6.130 1.00 0.00 C ATOM 33 NZ LYS A 2 -11.669 -3.086 -7.158 1.00 0.00 N ATOM 0 H LYS A 2 -15.006 1.161 -6.172 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.905 0.294 -3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.659 -0.839 -3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.853 -1.665 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.677 -1.229 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.739 0.071 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.508 -1.526 -4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.521 -2.848 -4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.821 -1.229 -6.598 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.175 -2.611 -5.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.975 -3.236 -7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.905 -3.999 -6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.531 -2.660 -7.556 1.00 0.00 H new ATOM 47 N VAL A 3 -15.155 2.698 -3.198 1.00 0.00 N ATOM 48 CA VAL A 3 -14.682 3.957 -2.576 1.00 0.00 C ATOM 49 C VAL A 3 -14.566 3.847 -1.045 1.00 0.00 C ATOM 50 O VAL A 3 -13.679 4.457 -0.444 1.00 0.00 O ATOM 51 CB VAL A 3 -15.587 5.141 -2.985 1.00 0.00 C ATOM 52 CG1 VAL A 3 -15.069 6.487 -2.463 1.00 0.00 C ATOM 53 CG2 VAL A 3 -15.679 5.257 -4.515 1.00 0.00 C ATOM 0 H VAL A 3 -16.170 2.654 -3.284 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.676 4.145 -2.952 1.00 0.00 H new ATOM 0 HB VAL A 3 -16.561 4.930 -2.544 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -15.742 7.284 -2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -15.023 6.462 -1.374 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.073 6.674 -2.864 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.321 6.097 -4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.683 5.418 -4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -16.098 4.338 -4.925 1.00 0.00 H new ATOM 63 N CYS A 4 -15.420 3.032 -0.416 1.00 0.00 N ATOM 64 CA CYS A 4 -15.472 2.795 1.034 1.00 0.00 C ATOM 65 C CYS A 4 -15.126 1.339 1.403 1.00 0.00 C ATOM 66 O CYS A 4 -14.192 1.100 2.172 1.00 0.00 O ATOM 67 CB CYS A 4 -16.841 3.246 1.574 1.00 0.00 C ATOM 68 SG CYS A 4 -18.310 2.511 0.798 1.00 0.00 S ATOM 0 H CYS A 4 -16.124 2.496 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.702 3.395 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.875 3.026 2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -16.907 4.329 1.469 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.381 2.986 1.360 1.00 0.00 H new ATOM 73 N ALA A 5 -15.842 0.358 0.842 1.00 0.00 N ATOM 74 CA ALA A 5 -15.568 -1.070 1.002 1.00 0.00 C ATOM 75 C ALA A 5 -14.376 -1.523 0.134 1.00 0.00 C ATOM 76 O ALA A 5 -14.542 -2.011 -0.988 1.00 0.00 O ATOM 77 CB ALA A 5 -16.849 -1.856 0.699 1.00 0.00 C ATOM 0 H ALA A 5 -16.650 0.543 0.248 1.00 0.00 H new ATOM 0 HA ALA A 5 -15.272 -1.271 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.657 -2.923 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.635 -1.551 1.390 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -17.167 -1.654 -0.324 1.00 0.00 H new ATOM 83 N CYS A 6 -13.159 -1.354 0.654 1.00 0.00 N ATOM 84 CA CYS A 6 -11.921 -1.867 0.086 1.00 0.00 C ATOM 85 C CYS A 6 -11.908 -3.415 0.012 1.00 0.00 C ATOM 86 O CYS A 6 -12.638 -4.082 0.756 1.00 0.00 O ATOM 87 CB CYS A 6 -10.773 -1.319 0.945 1.00 0.00 C ATOM 88 SG CYS A 6 -10.227 0.361 0.517 1.00 0.00 S ATOM 0 H CYS A 6 -13.008 -0.834 1.518 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.813 -1.536 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.084 -1.328 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.922 -1.994 0.860 1.00 0.00 H new ATOM 93 N PRO A 7 -11.082 -4.007 -0.874 1.00 0.00 N ATOM 94 CA PRO A 7 -11.069 -5.446 -1.122 1.00 0.00 C ATOM 95 C PRO A 7 -10.367 -6.221 0.005 1.00 0.00 C ATOM 96 O PRO A 7 -9.525 -5.687 0.731 1.00 0.00 O ATOM 97 CB PRO A 7 -10.349 -5.601 -2.468 1.00 0.00 C ATOM 98 CG PRO A 7 -9.368 -4.431 -2.487 1.00 0.00 C ATOM 99 CD PRO A 7 -10.105 -3.337 -1.716 1.00 0.00 C ATOM 0 HA PRO A 7 -12.076 -5.863 -1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.833 -6.558 -2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.047 -5.553 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.423 -4.691 -2.010 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.136 -4.118 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.410 -2.753 -1.113 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.594 -2.644 -2.400 1.00 0.00 H new ATOM 107 N LYS A 8 -10.688 -7.516 0.109 1.00 0.00 N ATOM 108 CA LYS A 8 -10.165 -8.472 1.097 1.00 0.00 C ATOM 109 C LYS A 8 -9.048 -9.388 0.567 1.00 0.00 C ATOM 110 O LYS A 8 -8.585 -10.286 1.273 1.00 0.00 O ATOM 111 CB LYS A 8 -11.358 -9.246 1.686 1.00 0.00 C ATOM 112 CG LYS A 8 -12.184 -10.041 0.655 1.00 0.00 C ATOM 113 CD LYS A 8 -13.272 -10.910 1.312 1.00 0.00 C ATOM 114 CE LYS A 8 -14.341 -10.130 2.097 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.216 -9.308 1.219 1.00 0.00 N ATOM 0 H LYS A 8 -11.356 -7.951 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.661 -7.914 1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.987 -9.936 2.444 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.017 -8.540 2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.651 -9.347 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.517 -10.678 0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.767 -11.494 0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.792 -11.618 1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.956 -10.832 2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.851 -9.482 2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.917 -8.805 1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.637 -8.618 0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.707 -9.926 0.542 1.00 0.00 H new ATOM 129 N ILE A 9 -8.617 -9.164 -0.675 1.00 0.00 N ATOM 130 CA ILE A 9 -7.546 -9.905 -1.360 1.00 0.00 C ATOM 131 C ILE A 9 -6.191 -9.600 -0.697 1.00 0.00 C ATOM 132 O ILE A 9 -5.900 -8.465 -0.311 1.00 0.00 O ATOM 133 CB ILE A 9 -7.492 -9.566 -2.871 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.884 -9.616 -3.552 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.519 -10.506 -3.616 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.912 -9.059 -4.982 1.00 0.00 C ATOM 0 H ILE A 9 -9.019 -8.431 -1.260 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.763 -10.969 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.131 -8.540 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.228 -10.650 -3.571 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.593 -9.055 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.501 -10.246 -4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.518 -10.399 -3.198 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.851 -11.538 -3.502 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.923 -9.133 -5.382 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.601 -8.014 -4.972 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.231 -9.634 -5.610 1.00 0.00 H new ATOM 148 N LEU A 10 -5.343 -10.623 -0.626 1.00 0.00 N ATOM 149 CA LEU A 10 -3.951 -10.562 -0.169 1.00 0.00 C ATOM 150 C LEU A 10 -3.028 -10.150 -1.330 1.00 0.00 C ATOM 151 O LEU A 10 -2.367 -10.988 -1.950 1.00 0.00 O ATOM 152 CB LEU A 10 -3.548 -11.920 0.447 1.00 0.00 C ATOM 153 CG LEU A 10 -4.204 -12.222 1.807 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.974 -13.689 2.175 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.617 -11.358 2.927 1.00 0.00 C ATOM 0 H LEU A 10 -5.619 -11.566 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.848 -9.803 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.809 -12.714 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.465 -11.944 0.567 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.267 -12.002 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.439 -13.900 3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.415 -14.329 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.904 -13.885 2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.107 -11.602 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.548 -11.551 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.778 -10.305 2.696 1.00 0.00 H new ATOM 167 N LYS A 11 -2.985 -8.846 -1.625 1.00 0.00 N ATOM 168 CA LYS A 11 -2.113 -8.225 -2.631 1.00 0.00 C ATOM 169 C LYS A 11 -1.386 -6.989 -2.070 1.00 0.00 C ATOM 170 O LYS A 11 -1.624 -5.875 -2.545 1.00 0.00 O ATOM 171 CB LYS A 11 -2.914 -7.980 -3.926 1.00 0.00 C ATOM 172 CG LYS A 11 -4.250 -7.221 -3.772 1.00 0.00 C ATOM 173 CD LYS A 11 -4.991 -7.097 -5.116 1.00 0.00 C ATOM 174 CE LYS A 11 -4.376 -6.053 -6.064 1.00 0.00 C ATOM 175 NZ LYS A 11 -4.877 -4.678 -5.787 1.00 0.00 N ATOM 0 H LYS A 11 -3.580 -8.166 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.304 -8.906 -2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.282 -7.424 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.120 -8.945 -4.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.884 -7.741 -3.053 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.060 -6.227 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.994 -8.068 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.031 -6.834 -4.925 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.291 -6.069 -5.965 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.606 -6.321 -7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.436 -4.008 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.910 -4.654 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.635 -4.410 -4.812 1.00 0.00 H new ATOM 189 N PRO A 12 -0.524 -7.164 -1.046 1.00 0.00 N ATOM 190 CA PRO A 12 0.127 -6.057 -0.346 1.00 0.00 C ATOM 191 C PRO A 12 1.126 -5.304 -1.230 1.00 0.00 C ATOM 192 O PRO A 12 1.520 -5.764 -2.304 1.00 0.00 O ATOM 193 CB PRO A 12 0.781 -6.680 0.893 1.00 0.00 C ATOM 194 CG PRO A 12 1.042 -8.124 0.487 1.00 0.00 C ATOM 195 CD PRO A 12 -0.109 -8.437 -0.467 1.00 0.00 C ATOM 0 HA PRO A 12 -0.595 -5.291 -0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.706 -6.166 1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.125 -6.622 1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.010 -8.235 -0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.041 -8.790 1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.209 -9.132 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.935 -8.910 0.064 1.00 0.00 H new ATOM 203 N VAL A 13 1.536 -4.127 -0.762 1.00 0.00 N ATOM 204 CA VAL A 13 2.409 -3.176 -1.468 1.00 0.00 C ATOM 205 C VAL A 13 3.374 -2.499 -0.498 1.00 0.00 C ATOM 206 O VAL A 13 3.038 -2.296 0.672 1.00 0.00 O ATOM 207 CB VAL A 13 1.586 -2.097 -2.205 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.698 -2.700 -3.298 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.696 -1.265 -1.269 1.00 0.00 C ATOM 0 H VAL A 13 1.260 -3.790 0.160 1.00 0.00 H new ATOM 0 HA VAL A 13 2.978 -3.747 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 13 2.333 -1.440 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.137 -1.906 -3.790 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.321 -3.213 -4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.003 -3.411 -2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.146 -0.526 -1.852 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.008 -1.921 -0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.318 -0.756 -0.533 1.00 0.00 H new ATOM 219 N CYS A 14 4.536 -2.079 -0.995 1.00 0.00 N ATOM 220 CA CYS A 14 5.436 -1.174 -0.288 1.00 0.00 C ATOM 221 C CYS A 14 5.051 0.267 -0.650 1.00 0.00 C ATOM 222 O CYS A 14 5.161 0.651 -1.816 1.00 0.00 O ATOM 223 CB CYS A 14 6.896 -1.467 -0.661 1.00 0.00 C ATOM 224 SG CYS A 14 8.059 -0.672 0.476 1.00 0.00 S ATOM 0 H CYS A 14 4.882 -2.362 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 14 5.343 -1.317 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.062 -2.544 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.087 -1.120 -1.676 1.00 0.00 H new ATOM 229 N GLY A 15 4.553 1.060 0.301 1.00 0.00 N ATOM 230 CA GLY A 15 4.255 2.483 0.072 1.00 0.00 C ATOM 231 C GLY A 15 5.514 3.361 0.044 1.00 0.00 C ATOM 232 O GLY A 15 6.564 2.967 0.550 1.00 0.00 O ATOM 0 H GLY A 15 4.345 0.741 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.723 2.590 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.587 2.840 0.856 1.00 0.00 H new ATOM 236 N SER A 16 5.417 4.581 -0.499 1.00 0.00 N ATOM 237 CA SER A 16 6.568 5.506 -0.604 1.00 0.00 C ATOM 238 C SER A 16 7.089 6.020 0.755 1.00 0.00 C ATOM 239 O SER A 16 8.208 6.526 0.839 1.00 0.00 O ATOM 240 CB SER A 16 6.234 6.672 -1.545 1.00 0.00 C ATOM 241 OG SER A 16 7.418 7.269 -2.055 1.00 0.00 O ATOM 0 H SER A 16 4.548 4.959 -0.877 1.00 0.00 H new ATOM 0 HA SER A 16 7.387 4.923 -1.026 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.619 6.313 -2.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.647 7.419 -1.011 1.00 0.00 H new ATOM 0 HG SER A 16 8.082 7.342 -1.338 1.00 0.00 H new ATOM 247 N ASP A 17 6.323 5.842 1.837 1.00 0.00 N ATOM 248 CA ASP A 17 6.763 6.057 3.228 1.00 0.00 C ATOM 249 C ASP A 17 7.737 4.967 3.743 1.00 0.00 C ATOM 250 O ASP A 17 8.388 5.147 4.774 1.00 0.00 O ATOM 251 CB ASP A 17 5.511 6.124 4.117 1.00 0.00 C ATOM 252 CG ASP A 17 5.826 6.585 5.553 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.246 7.754 5.733 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.621 5.795 6.505 1.00 0.00 O ATOM 0 H ASP A 17 5.352 5.536 1.772 1.00 0.00 H new ATOM 0 HA ASP A 17 7.324 6.990 3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.789 6.808 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.041 5.141 4.150 1.00 0.00 H new ATOM 259 N GLY A 18 7.851 3.833 3.037 1.00 0.00 N ATOM 260 CA GLY A 18 8.677 2.668 3.390 1.00 0.00 C ATOM 261 C GLY A 18 7.946 1.583 4.198 1.00 0.00 C ATOM 262 O GLY A 18 8.503 0.506 4.426 1.00 0.00 O ATOM 0 H GLY A 18 7.345 3.696 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.062 2.222 2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.538 3.011 3.964 1.00 0.00 H new ATOM 266 N ARG A 19 6.701 1.841 4.625 1.00 0.00 N ATOM 267 CA ARG A 19 5.782 0.867 5.240 1.00 0.00 C ATOM 268 C ARG A 19 5.200 -0.107 4.206 1.00 0.00 C ATOM 269 O ARG A 19 5.147 0.185 3.010 1.00 0.00 O ATOM 270 CB ARG A 19 4.642 1.635 5.951 1.00 0.00 C ATOM 271 CG ARG A 19 4.745 1.646 7.484 1.00 0.00 C ATOM 272 CD ARG A 19 4.374 0.288 8.101 1.00 0.00 C ATOM 273 NE ARG A 19 4.313 0.352 9.576 1.00 0.00 N ATOM 274 CZ ARG A 19 3.291 0.722 10.330 1.00 0.00 C ATOM 275 NH1 ARG A 19 2.160 1.128 9.822 1.00 0.00 N ATOM 276 NH2 ARG A 19 3.385 0.692 11.630 1.00 0.00 N ATOM 0 H ARG A 19 6.289 2.771 4.549 1.00 0.00 H new ATOM 0 HA ARG A 19 6.343 0.271 5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.634 2.664 5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.688 1.191 5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.761 1.910 7.776 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.087 2.417 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.409 -0.036 7.711 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.107 -0.460 7.800 1.00 0.00 H new ATOM 0 HE ARG A 19 5.161 0.078 10.072 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.041 1.168 8.810 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.395 1.405 10.437 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.251 0.382 12.072 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.593 0.979 12.205 1.00 0.00 H new ATOM 290 N THR A 20 4.673 -1.225 4.701 1.00 0.00 N ATOM 291 CA THR A 20 3.839 -2.180 3.953 1.00 0.00 C ATOM 292 C THR A 20 2.430 -2.203 4.538 1.00 0.00 C ATOM 293 O THR A 20 2.258 -2.231 5.760 1.00 0.00 O ATOM 294 CB THR A 20 4.453 -3.592 3.977 1.00 0.00 C ATOM 295 OG1 THR A 20 5.680 -3.589 3.279 1.00 0.00 O ATOM 296 CG2 THR A 20 3.578 -4.661 3.316 1.00 0.00 C ATOM 0 H THR A 20 4.817 -1.507 5.671 1.00 0.00 H new ATOM 0 HA THR A 20 3.791 -1.855 2.914 1.00 0.00 H new ATOM 0 HB THR A 20 4.566 -3.840 5.032 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.145 -4.438 3.431 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.079 -5.627 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.620 -4.718 3.833 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.412 -4.400 2.271 1.00 0.00 H new ATOM 304 N TYR A 21 1.426 -2.225 3.662 1.00 0.00 N ATOM 305 CA TYR A 21 0.007 -2.326 3.989 1.00 0.00 C ATOM 306 C TYR A 21 -0.649 -3.485 3.210 1.00 0.00 C ATOM 307 O TYR A 21 -0.056 -4.014 2.266 1.00 0.00 O ATOM 308 CB TYR A 21 -0.661 -0.981 3.682 1.00 0.00 C ATOM 309 CG TYR A 21 0.111 0.274 4.062 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.001 0.811 5.359 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.906 0.926 3.097 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.659 2.014 5.683 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.561 2.130 3.416 1.00 0.00 C ATOM 314 CZ TYR A 21 1.426 2.686 4.707 1.00 0.00 C ATOM 315 OH TYR A 21 2.037 3.863 5.017 1.00 0.00 O ATOM 0 H TYR A 21 1.590 -2.170 2.657 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.120 -2.549 5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.868 -0.941 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.623 -0.955 4.194 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.588 0.300 6.106 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.013 0.500 2.110 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.576 2.422 6.679 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.167 2.629 2.674 1.00 0.00 H new ATOM 0 HH TYR A 21 2.526 4.194 4.235 1.00 0.00 H new ATOM 325 N ALA A 22 -1.868 -3.889 3.584 1.00 0.00 N ATOM 326 CA ALA A 22 -2.471 -5.159 3.143 1.00 0.00 C ATOM 327 C ALA A 22 -2.844 -5.212 1.646 1.00 0.00 C ATOM 328 O ALA A 22 -2.918 -6.294 1.061 1.00 0.00 O ATOM 329 CB ALA A 22 -3.705 -5.426 4.016 1.00 0.00 C ATOM 0 H ALA A 22 -2.469 -3.345 4.203 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.715 -5.935 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.172 -6.362 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.403 -5.496 5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.418 -4.610 3.898 1.00 0.00 H new ATOM 335 N ASN A 23 -3.059 -4.051 1.022 1.00 0.00 N ATOM 336 CA ASN A 23 -3.276 -3.856 -0.411 1.00 0.00 C ATOM 337 C ASN A 23 -3.105 -2.382 -0.807 1.00 0.00 C ATOM 338 O ASN A 23 -2.783 -1.528 0.021 1.00 0.00 O ATOM 339 CB ASN A 23 -4.660 -4.383 -0.838 1.00 0.00 C ATOM 340 CG ASN A 23 -5.809 -3.877 0.014 1.00 0.00 C ATOM 341 OD1 ASN A 23 -6.056 -2.683 0.105 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.557 -4.764 0.625 1.00 0.00 N ATOM 0 H ASN A 23 -3.088 -3.170 1.536 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.517 -4.432 -0.940 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.840 -4.100 -1.875 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.648 -5.472 -0.802 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.355 -4.461 1.184 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.341 -5.757 0.542 1.00 0.00 H new ATOM 349 N SER A 24 -3.351 -2.075 -2.084 1.00 0.00 N ATOM 350 CA SER A 24 -3.302 -0.701 -2.578 1.00 0.00 C ATOM 351 C SER A 24 -4.405 0.209 -2.016 1.00 0.00 C ATOM 352 O SER A 24 -4.156 1.389 -1.786 1.00 0.00 O ATOM 353 CB SER A 24 -3.338 -0.648 -4.110 1.00 0.00 C ATOM 354 OG SER A 24 -2.236 -1.335 -4.680 1.00 0.00 O ATOM 0 H SER A 24 -3.587 -2.766 -2.796 1.00 0.00 H new ATOM 0 HA SER A 24 -2.349 -0.315 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.268 -1.089 -4.469 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.330 0.391 -4.439 1.00 0.00 H new ATOM 0 HG SER A 24 -2.289 -1.284 -5.657 1.00 0.00 H new ATOM 360 N CYS A 25 -5.610 -0.319 -1.773 1.00 0.00 N ATOM 361 CA CYS A 25 -6.805 0.425 -1.332 1.00 0.00 C ATOM 362 C CYS A 25 -6.666 1.028 0.071 1.00 0.00 C ATOM 363 O CYS A 25 -7.114 2.141 0.347 1.00 0.00 O ATOM 364 CB CYS A 25 -7.983 -0.546 -1.329 1.00 0.00 C ATOM 365 SG CYS A 25 -9.629 0.210 -1.429 1.00 0.00 S ATOM 0 H CYS A 25 -5.791 -1.317 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.949 1.258 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.867 -1.231 -2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.934 -1.145 -0.420 1.00 0.00 H new ATOM 370 N ILE A 26 -6.020 0.273 0.955 1.00 0.00 N ATOM 371 CA ILE A 26 -5.613 0.754 2.285 1.00 0.00 C ATOM 372 C ILE A 26 -4.466 1.765 2.172 1.00 0.00 C ATOM 373 O ILE A 26 -4.562 2.876 2.688 1.00 0.00 O ATOM 374 CB ILE A 26 -5.301 -0.411 3.255 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.204 0.047 4.727 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.103 -1.278 2.882 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.541 0.544 5.298 1.00 0.00 C ATOM 0 H ILE A 26 -5.760 -0.696 0.774 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.459 1.282 2.726 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.171 -1.058 3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.843 -0.782 5.335 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.465 0.844 4.804 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.975 -2.062 3.628 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.272 -1.731 1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.205 -0.661 2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.402 0.850 6.335 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.893 1.393 4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.277 -0.259 5.252 1.00 0.00 H new ATOM 389 N ALA A 27 -3.419 1.400 1.429 1.00 0.00 N ATOM 390 CA ALA A 27 -2.204 2.200 1.230 1.00 0.00 C ATOM 391 C ALA A 27 -2.502 3.630 0.729 1.00 0.00 C ATOM 392 O ALA A 27 -2.062 4.612 1.329 1.00 0.00 O ATOM 393 CB ALA A 27 -1.257 1.455 0.282 1.00 0.00 C ATOM 0 H ALA A 27 -3.391 0.510 0.932 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.721 2.326 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.354 2.046 0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.992 0.491 0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.751 1.298 -0.677 1.00 0.00 H new ATOM 399 N ARG A 28 -3.302 3.758 -0.339 1.00 0.00 N ATOM 400 CA ARG A 28 -3.777 5.042 -0.894 1.00 0.00 C ATOM 401 C ARG A 28 -4.584 5.879 0.104 1.00 0.00 C ATOM 402 O ARG A 28 -4.468 7.104 0.114 1.00 0.00 O ATOM 403 CB ARG A 28 -4.539 4.791 -2.211 1.00 0.00 C ATOM 404 CG ARG A 28 -5.811 3.927 -2.087 1.00 0.00 C ATOM 405 CD ARG A 28 -7.117 4.725 -1.977 1.00 0.00 C ATOM 406 NE ARG A 28 -7.492 5.338 -3.267 1.00 0.00 N ATOM 407 CZ ARG A 28 -8.541 6.103 -3.512 1.00 0.00 C ATOM 408 NH1 ARG A 28 -9.386 6.442 -2.580 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.764 6.546 -4.717 1.00 0.00 N ATOM 0 H ARG A 28 -3.648 2.951 -0.858 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.900 5.651 -1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.815 5.754 -2.640 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.861 4.310 -2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.874 3.270 -2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.716 3.288 -1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.918 4.067 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.005 5.504 -1.223 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.873 5.150 -4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.249 6.115 -1.624 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.185 7.034 -2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.127 6.302 -5.476 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.575 7.136 -4.901 1.00 0.00 H new ATOM 423 N CYS A 29 -5.363 5.232 0.976 1.00 0.00 N ATOM 424 CA CYS A 29 -6.170 5.885 2.014 1.00 0.00 C ATOM 425 C CYS A 29 -5.319 6.629 3.062 1.00 0.00 C ATOM 426 O CYS A 29 -5.733 7.668 3.579 1.00 0.00 O ATOM 427 CB CYS A 29 -7.056 4.837 2.695 1.00 0.00 C ATOM 428 SG CYS A 29 -8.503 5.506 3.555 1.00 0.00 S ATOM 0 H CYS A 29 -5.453 4.216 0.981 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.783 6.642 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.395 4.125 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.451 4.280 3.411 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.178 4.533 4.090 1.00 0.00 H new ATOM 433 N ASN A 30 -4.102 6.141 3.337 1.00 0.00 N ATOM 434 CA ASN A 30 -3.111 6.790 4.193 1.00 0.00 C ATOM 435 C ASN A 30 -2.534 8.105 3.607 1.00 0.00 C ATOM 436 O ASN A 30 -1.810 8.816 4.307 1.00 0.00 O ATOM 437 CB ASN A 30 -1.979 5.783 4.468 1.00 0.00 C ATOM 438 CG ASN A 30 -2.419 4.444 5.042 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.148 3.388 4.498 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.086 4.426 6.175 1.00 0.00 N ATOM 0 H ASN A 30 -3.773 5.254 2.955 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.615 7.084 5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.444 5.601 3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.270 6.239 5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.369 3.536 6.586 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.320 5.302 6.643 1.00 0.00 H new ATOM 447 N GLY A 31 -2.840 8.445 2.347 1.00 0.00 N ATOM 448 CA GLY A 31 -2.409 9.682 1.679 1.00 0.00 C ATOM 449 C GLY A 31 -1.087 9.577 0.904 1.00 0.00 C ATOM 450 O GLY A 31 -0.536 10.605 0.502 1.00 0.00 O ATOM 0 H GLY A 31 -3.411 7.850 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.193 9.996 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.311 10.467 2.429 1.00 0.00 H new ATOM 454 N VAL A 32 -0.570 8.360 0.689 1.00 0.00 N ATOM 455 CA VAL A 32 0.685 8.076 -0.038 1.00 0.00 C ATOM 456 C VAL A 32 0.445 7.020 -1.121 1.00 0.00 C ATOM 457 O VAL A 32 -0.425 6.157 -0.996 1.00 0.00 O ATOM 458 CB VAL A 32 1.816 7.607 0.908 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.202 7.845 0.294 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.813 8.303 2.279 1.00 0.00 C ATOM 0 H VAL A 32 -1.027 7.513 1.027 1.00 0.00 H new ATOM 0 HA VAL A 32 1.006 9.010 -0.500 1.00 0.00 H new ATOM 0 HB VAL A 32 1.617 6.544 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.971 7.503 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.285 7.292 -0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.336 8.909 0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.635 7.920 2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.934 9.378 2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.868 8.106 2.785 1.00 0.00 H new ATOM 470 N SER A 33 1.231 7.074 -2.191 1.00 0.00 N ATOM 471 CA SER A 33 1.246 6.127 -3.301 1.00 0.00 C ATOM 472 C SER A 33 2.075 4.875 -3.003 1.00 0.00 C ATOM 473 O SER A 33 2.956 4.860 -2.136 1.00 0.00 O ATOM 474 CB SER A 33 1.815 6.826 -4.541 1.00 0.00 C ATOM 475 OG SER A 33 2.879 7.719 -4.221 1.00 0.00 O ATOM 0 H SER A 33 1.913 7.822 -2.314 1.00 0.00 H new ATOM 0 HA SER A 33 0.220 5.800 -3.468 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.174 6.075 -5.245 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.019 7.378 -5.041 1.00 0.00 H new ATOM 0 HG SER A 33 3.211 8.140 -5.042 1.00 0.00 H new ATOM 481 N ILE A 34 1.812 3.815 -3.769 1.00 0.00 N ATOM 482 CA ILE A 34 2.579 2.582 -3.804 1.00 0.00 C ATOM 483 C ILE A 34 3.914 2.828 -4.529 1.00 0.00 C ATOM 484 O ILE A 34 3.946 3.359 -5.643 1.00 0.00 O ATOM 485 CB ILE A 34 1.705 1.451 -4.396 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.620 1.325 -5.936 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.276 1.475 -3.811 1.00 0.00 C ATOM 488 CD1 ILE A 34 2.707 0.408 -6.518 1.00 0.00 C ATOM 0 H ILE A 34 1.019 3.799 -4.410 1.00 0.00 H new ATOM 0 HA ILE A 34 2.851 2.247 -2.803 1.00 0.00 H new ATOM 0 HB ILE A 34 2.258 0.565 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.639 0.938 -6.211 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.709 2.315 -6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.310 0.667 -4.249 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.323 1.344 -2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.195 2.431 -4.041 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.598 0.357 -7.601 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.691 0.807 -6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.604 -0.592 -6.096 1.00 0.00 H new ATOM 500 N LYS A 35 5.029 2.487 -3.877 1.00 0.00 N ATOM 501 CA LYS A 35 6.381 2.531 -4.456 1.00 0.00 C ATOM 502 C LYS A 35 6.672 1.289 -5.306 1.00 0.00 C ATOM 503 O LYS A 35 7.283 1.399 -6.369 1.00 0.00 O ATOM 504 CB LYS A 35 7.405 2.692 -3.316 1.00 0.00 C ATOM 505 CG LYS A 35 8.767 3.255 -3.755 1.00 0.00 C ATOM 506 CD LYS A 35 8.648 4.668 -4.352 1.00 0.00 C ATOM 507 CE LYS A 35 9.999 5.390 -4.352 1.00 0.00 C ATOM 508 NZ LYS A 35 9.861 6.780 -4.860 1.00 0.00 N ATOM 0 H LYS A 35 5.020 2.165 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 35 6.456 3.386 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.983 3.349 -2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.562 1.721 -2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.441 3.280 -2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.213 2.588 -4.492 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.268 4.603 -5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.924 5.247 -3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.406 5.407 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.708 4.841 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.790 7.247 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.495 6.759 -5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.202 7.308 -4.253 1.00 0.00 H new ATOM 522 N SER A 36 6.199 0.124 -4.858 1.00 0.00 N ATOM 523 CA SER A 36 6.181 -1.138 -5.619 1.00 0.00 C ATOM 524 C SER A 36 5.129 -2.128 -5.103 1.00 0.00 C ATOM 525 O SER A 36 4.617 -2.010 -3.986 1.00 0.00 O ATOM 526 CB SER A 36 7.563 -1.813 -5.614 1.00 0.00 C ATOM 527 OG SER A 36 8.111 -1.917 -4.308 1.00 0.00 O ATOM 0 H SER A 36 5.803 0.024 -3.923 1.00 0.00 H new ATOM 0 HA SER A 36 5.913 -0.866 -6.640 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.479 -2.808 -6.050 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.244 -1.244 -6.247 1.00 0.00 H new ATOM 0 HG SER A 36 8.987 -2.353 -4.355 1.00 0.00 H new ATOM 533 N GLU A 37 4.802 -3.120 -5.933 1.00 0.00 N ATOM 534 CA GLU A 37 3.963 -4.264 -5.589 1.00 0.00 C ATOM 535 C GLU A 37 4.702 -5.293 -4.715 1.00 0.00 C ATOM 536 O GLU A 37 5.920 -5.473 -4.810 1.00 0.00 O ATOM 537 CB GLU A 37 3.426 -4.920 -6.872 1.00 0.00 C ATOM 538 CG GLU A 37 4.483 -5.259 -7.938 1.00 0.00 C ATOM 539 CD GLU A 37 3.874 -6.068 -9.103 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.024 -5.525 -9.850 1.00 0.00 O ATOM 541 OE2 GLU A 37 4.249 -7.251 -9.287 1.00 0.00 O ATOM 0 H GLU A 37 5.128 -3.147 -6.899 1.00 0.00 H new ATOM 0 HA GLU A 37 3.127 -3.895 -4.994 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.904 -5.837 -6.599 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.687 -4.254 -7.318 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.921 -4.338 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.292 -5.830 -7.481 1.00 0.00 H new ATOM 548 N GLY A 38 3.937 -5.992 -3.875 1.00 0.00 N ATOM 549 CA GLY A 38 4.423 -6.897 -2.837 1.00 0.00 C ATOM 550 C GLY A 38 4.908 -6.149 -1.590 1.00 0.00 C ATOM 551 O GLY A 38 5.230 -4.959 -1.628 1.00 0.00 O ATOM 0 H GLY A 38 2.919 -5.939 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.626 -7.586 -2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.239 -7.499 -3.237 1.00 0.00 H new ATOM 555 N SER A 39 5.000 -6.870 -0.474 1.00 0.00 N ATOM 556 CA SER A 39 5.726 -6.412 0.723 1.00 0.00 C ATOM 557 C SER A 39 7.199 -6.137 0.401 1.00 0.00 C ATOM 558 O SER A 39 7.793 -6.805 -0.453 1.00 0.00 O ATOM 559 CB SER A 39 5.642 -7.474 1.818 1.00 0.00 C ATOM 560 OG SER A 39 6.308 -7.068 3.002 1.00 0.00 O ATOM 0 H SER A 39 4.574 -7.791 -0.368 1.00 0.00 H new ATOM 0 HA SER A 39 5.263 -5.486 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.596 -7.681 2.043 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.080 -8.404 1.456 1.00 0.00 H new ATOM 0 HG SER A 39 6.231 -7.772 3.679 1.00 0.00 H new ATOM 566 N CYS A 40 7.800 -5.173 1.099 1.00 0.00 N ATOM 567 CA CYS A 40 9.201 -4.792 0.915 1.00 0.00 C ATOM 568 C CYS A 40 10.164 -5.354 1.980 1.00 0.00 C ATOM 569 O CYS A 40 9.770 -5.594 3.127 1.00 0.00 O ATOM 570 CB CYS A 40 9.344 -3.276 0.765 1.00 0.00 C ATOM 571 SG CYS A 40 8.349 -2.180 1.802 1.00 0.00 S ATOM 0 H CYS A 40 7.322 -4.628 1.817 1.00 0.00 H new ATOM 0 HA CYS A 40 9.511 -5.266 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.391 -3.028 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.126 -3.029 -0.274 1.00 0.00 H new ATOM 576 N PRO A 41 11.448 -5.537 1.610 1.00 0.00 N ATOM 577 CA PRO A 41 12.490 -6.041 2.503 1.00 0.00 C ATOM 578 C PRO A 41 12.895 -4.999 3.559 1.00 0.00 C ATOM 579 O PRO A 41 13.185 -3.843 3.242 1.00 0.00 O ATOM 580 CB PRO A 41 13.658 -6.408 1.583 1.00 0.00 C ATOM 581 CG PRO A 41 13.495 -5.468 0.386 1.00 0.00 C ATOM 582 CD PRO A 41 11.978 -5.317 0.268 1.00 0.00 C ATOM 0 HA PRO A 41 12.146 -6.900 3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.618 -6.261 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.613 -7.454 1.279 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.984 -4.509 0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.930 -5.890 -0.520 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.712 -4.326 -0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.567 -6.039 -0.437 1.00 0.00 H new ATOM 590 N THR A 42 12.952 -5.420 4.824 1.00 0.00 N ATOM 591 CA THR A 42 13.252 -4.568 5.997 1.00 0.00 C ATOM 592 C THR A 42 14.741 -4.202 6.150 1.00 0.00 C ATOM 593 O THR A 42 15.113 -3.449 7.053 1.00 0.00 O ATOM 594 CB THR A 42 12.761 -5.236 7.305 1.00 0.00 C ATOM 595 OG1 THR A 42 11.731 -6.184 7.069 1.00 0.00 O ATOM 596 CG2 THR A 42 12.180 -4.215 8.287 1.00 0.00 C ATOM 0 H THR A 42 12.787 -6.394 5.078 1.00 0.00 H new ATOM 0 HA THR A 42 12.713 -3.639 5.814 1.00 0.00 H new ATOM 0 HB THR A 42 13.646 -5.719 7.720 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.452 -6.582 7.920 1.00 0.00 H new ATOM 0 HG21 THR A 42 11.848 -4.727 9.190 1.00 0.00 H new ATOM 0 HG22 THR A 42 12.945 -3.483 8.545 1.00 0.00 H new ATOM 0 HG23 THR A 42 11.333 -3.708 7.825 1.00 0.00 H new ATOM 604 N GLY A 43 15.609 -4.731 5.282 1.00 0.00 N ATOM 605 CA GLY A 43 17.075 -4.664 5.400 1.00 0.00 C ATOM 606 C GLY A 43 17.731 -3.316 5.048 1.00 0.00 C ATOM 607 O GLY A 43 18.903 -3.110 5.390 1.00 0.00 O ATOM 0 H GLY A 43 15.304 -5.235 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.347 -4.919 6.424 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.505 -5.431 4.756 1.00 0.00 H new ATOM 611 N ILE A 44 16.991 -2.408 4.386 1.00 0.00 N ATOM 612 CA ILE A 44 17.424 -1.042 4.005 1.00 0.00 C ATOM 613 C ILE A 44 16.369 -0.015 4.448 1.00 0.00 C ATOM 614 O ILE A 44 15.215 -0.076 3.964 1.00 0.00 O ATOM 615 CB ILE A 44 17.751 -0.934 2.492 1.00 0.00 C ATOM 616 CG1 ILE A 44 18.815 -1.948 1.998 1.00 0.00 C ATOM 617 CG2 ILE A 44 18.290 0.482 2.206 1.00 0.00 C ATOM 618 CD1 ILE A 44 18.231 -3.268 1.474 1.00 0.00 C ATOM 619 OXT ILE A 44 16.687 0.822 5.324 1.00 0.00 O ATOM 0 H ILE A 44 16.037 -2.609 4.088 1.00 0.00 H new ATOM 0 HA ILE A 44 18.355 -0.819 4.527 1.00 0.00 H new ATOM 0 HB ILE A 44 16.824 -1.153 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 44 19.403 -1.484 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 44 19.500 -2.167 2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 44 18.525 0.575 1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 44 17.535 1.220 2.476 1.00 0.00 H new ATOM 0 HG23 ILE A 44 19.192 0.654 2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 44 19.041 -3.920 1.148 1.00 0.00 H new ATOM 0 HD12 ILE A 44 17.668 -3.757 2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 44 17.569 -3.064 0.632 1.00 0.00 H new TER 631 ILE A 44