USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 5 ASN : amide:sc= 0.142 K(o=0.14,f=-1.9!) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= -0.0144 (180deg=-0.166) USER MOD Single : A 9 SER OG : rot -47:sc= 0.232 USER MOD Single : A 11 SER OG : rot 180:sc= -0.181 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -149:sc= 0 (180deg=-0.0159) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -133:sc= 0 (180deg=-0.209) USER MOD Single : A 30 ASN : amide:sc= -0.0723 X(o=-0.072,f=-0.13) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.52) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 38 LYS NZ :NH3+ 168:sc= -0.0126 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.875 -2.530 5.980 1.00 0.00 N ATOM 26 CA GLU A 3 -4.367 -2.013 4.705 1.00 0.00 C ATOM 27 C GLU A 3 -4.983 -0.633 4.892 1.00 0.00 C ATOM 28 O GLU A 3 -5.798 -0.404 5.786 1.00 0.00 O ATOM 29 CB GLU A 3 -5.355 -2.999 4.078 1.00 0.00 C ATOM 30 CG GLU A 3 -6.607 -3.248 4.922 1.00 0.00 C ATOM 31 CD GLU A 3 -7.515 -4.249 4.226 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.294 -4.698 3.103 1.00 0.00 O ATOM 33 OE2 GLU A 3 -8.595 -4.582 4.999 1.00 0.00 O ATOM 0 HA GLU A 3 -3.529 -1.905 4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.657 -2.623 3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.847 -3.949 3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.324 -3.624 5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.140 -2.311 5.081 1.00 0.00 H new ATOM 41 N ILE A 4 -4.571 0.294 4.041 1.00 0.00 N ATOM 42 CA ILE A 4 -5.098 1.658 4.125 1.00 0.00 C ATOM 43 C ILE A 4 -6.388 1.718 3.314 1.00 0.00 C ATOM 44 O ILE A 4 -6.748 0.758 2.634 1.00 0.00 O ATOM 45 CB ILE A 4 -4.044 2.667 3.652 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.499 2.352 2.252 1.00 0.00 C ATOM 47 CG2 ILE A 4 -2.913 2.672 4.681 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.669 3.507 1.691 1.00 0.00 C ATOM 0 H ILE A 4 -3.889 0.139 3.298 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.329 1.927 5.156 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.510 3.649 3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.886 1.452 2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.329 2.141 1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.145 3.381 4.374 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.308 2.964 5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.479 1.674 4.750 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.302 3.243 0.699 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.289 4.401 1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.823 3.701 2.351 1.00 0.00 H new ATOM 60 N ASN A 5 -7.072 2.852 3.372 1.00 0.00 N ATOM 61 CA ASN A 5 -8.328 3.005 2.628 1.00 0.00 C ATOM 62 C ASN A 5 -8.108 3.572 1.226 1.00 0.00 C ATOM 63 O ASN A 5 -8.580 4.659 0.894 1.00 0.00 O ATOM 64 CB ASN A 5 -9.275 3.894 3.441 1.00 0.00 C ATOM 65 CG ASN A 5 -8.695 5.258 3.805 1.00 0.00 C ATOM 66 OD1 ASN A 5 -7.789 5.390 4.627 1.00 0.00 O ATOM 67 ND2 ASN A 5 -9.246 6.305 3.217 1.00 0.00 N ATOM 0 H ASN A 5 -6.791 3.669 3.914 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.772 2.019 2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.193 4.042 2.873 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.548 3.372 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.921 7.246 3.442 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.996 6.173 2.538 1.00 0.00 H new ATOM 74 N VAL A 6 -7.390 2.830 0.386 1.00 0.00 N ATOM 75 CA VAL A 6 -7.120 3.279 -0.991 1.00 0.00 C ATOM 76 C VAL A 6 -7.189 2.004 -1.823 1.00 0.00 C ATOM 77 O VAL A 6 -6.578 0.988 -1.493 1.00 0.00 O ATOM 78 CB VAL A 6 -5.718 3.877 -1.212 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.593 4.493 -2.606 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.320 4.977 -0.227 1.00 0.00 C ATOM 0 H VAL A 6 -6.986 1.924 0.624 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.831 4.065 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.057 3.023 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.593 4.907 -2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.766 3.725 -3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.331 5.287 -2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.318 5.333 -0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.026 5.804 -0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.332 4.579 0.788 1.00 0.00 H new ATOM 90 N LYS A 7 -7.951 2.060 -2.900 1.00 0.00 N ATOM 91 CA LYS A 7 -8.084 0.886 -3.764 1.00 0.00 C ATOM 92 C LYS A 7 -6.962 0.887 -4.793 1.00 0.00 C ATOM 93 O LYS A 7 -6.445 1.946 -5.147 1.00 0.00 O ATOM 94 CB LYS A 7 -9.428 0.935 -4.488 1.00 0.00 C ATOM 95 CG LYS A 7 -10.597 0.797 -3.511 1.00 0.00 C ATOM 96 CD LYS A 7 -11.939 0.657 -4.237 1.00 0.00 C ATOM 97 CE LYS A 7 -12.363 1.907 -5.014 1.00 0.00 C ATOM 98 NZ LYS A 7 -12.532 3.053 -4.108 1.00 0.00 N ATOM 0 H LYS A 7 -8.478 2.881 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.028 -0.018 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.516 1.876 -5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.474 0.135 -5.227 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.437 -0.073 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.628 1.669 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.880 -0.184 -4.927 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.712 0.417 -3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.614 2.143 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.297 1.714 -5.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.995 3.833 -4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.120 2.771 -3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.601 3.366 -3.767 1.00 0.00 H new ATOM 111 N CYS A 8 -6.589 -0.293 -5.280 1.00 0.00 N ATOM 112 CA CYS A 8 -5.512 -0.347 -6.278 1.00 0.00 C ATOM 113 C CYS A 8 -5.637 -1.542 -7.205 1.00 0.00 C ATOM 114 O CYS A 8 -6.492 -2.414 -7.068 1.00 0.00 O ATOM 115 CB CYS A 8 -4.163 -0.408 -5.565 1.00 0.00 C ATOM 116 SG CYS A 8 -4.033 -1.921 -4.584 1.00 0.00 S ATOM 0 H CYS A 8 -6.993 -1.192 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.589 0.553 -6.888 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.356 -0.372 -6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.047 0.462 -4.919 1.00 0.00 H new ATOM 121 N SER A 9 -4.731 -1.538 -8.165 1.00 0.00 N ATOM 122 CA SER A 9 -4.684 -2.606 -9.161 1.00 0.00 C ATOM 123 C SER A 9 -3.229 -2.872 -9.506 1.00 0.00 C ATOM 124 O SER A 9 -2.892 -3.668 -10.381 1.00 0.00 O ATOM 125 CB SER A 9 -5.399 -2.081 -10.393 1.00 0.00 C ATOM 126 OG SER A 9 -5.710 -3.148 -11.277 1.00 0.00 O ATOM 0 H SER A 9 -4.020 -0.816 -8.281 1.00 0.00 H new ATOM 0 HA SER A 9 -5.147 -3.524 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.313 -1.566 -10.099 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.771 -1.350 -10.902 1.00 0.00 H new ATOM 0 HG SER A 9 -4.922 -3.720 -11.389 1.00 0.00 H new ATOM 132 N GLY A 10 -2.355 -2.184 -8.799 1.00 0.00 N ATOM 133 CA GLY A 10 -0.929 -2.366 -9.056 1.00 0.00 C ATOM 134 C GLY A 10 -0.077 -1.823 -7.924 1.00 0.00 C ATOM 135 O GLY A 10 -0.370 -0.778 -7.346 1.00 0.00 O ATOM 0 H GLY A 10 -2.588 -1.515 -8.065 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.717 -3.426 -9.194 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.661 -1.864 -9.986 1.00 0.00 H new ATOM 139 N SER A 11 0.975 -2.553 -7.589 1.00 0.00 N ATOM 140 CA SER A 11 1.856 -2.087 -6.508 1.00 0.00 C ATOM 141 C SER A 11 2.526 -0.693 -6.699 1.00 0.00 C ATOM 142 O SER A 11 2.646 -0.029 -5.669 1.00 0.00 O ATOM 143 CB SER A 11 2.816 -3.201 -6.103 1.00 0.00 C ATOM 144 OG SER A 11 3.753 -3.488 -7.129 1.00 0.00 O ATOM 0 H SER A 11 1.241 -3.437 -8.024 1.00 0.00 H new ATOM 0 HA SER A 11 1.201 -1.869 -5.665 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.347 -2.911 -5.196 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.249 -4.101 -5.866 1.00 0.00 H new ATOM 0 HG SER A 11 4.352 -4.205 -6.834 1.00 0.00 H new ATOM 150 N PRO A 12 2.920 -0.069 -7.844 1.00 0.00 N ATOM 151 CA PRO A 12 3.525 1.276 -7.775 1.00 0.00 C ATOM 152 C PRO A 12 2.549 2.398 -7.379 1.00 0.00 C ATOM 153 O PRO A 12 2.972 3.474 -6.960 1.00 0.00 O ATOM 154 CB PRO A 12 4.086 1.512 -9.173 1.00 0.00 C ATOM 155 CG PRO A 12 4.500 0.119 -9.615 1.00 0.00 C ATOM 156 CD PRO A 12 3.380 -0.757 -9.067 1.00 0.00 C ATOM 0 HA PRO A 12 4.278 1.306 -6.988 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.339 1.942 -9.840 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.932 2.199 -9.158 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.577 0.045 -10.700 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.470 -0.163 -9.207 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.571 -0.861 -9.790 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.738 -1.762 -8.843 1.00 0.00 H new ATOM 164 N GLN A 13 1.233 2.174 -7.487 1.00 0.00 N ATOM 165 CA GLN A 13 0.262 3.207 -7.106 1.00 0.00 C ATOM 166 C GLN A 13 0.039 3.098 -5.586 1.00 0.00 C ATOM 167 O GLN A 13 -0.421 4.034 -4.935 1.00 0.00 O ATOM 168 CB GLN A 13 -1.078 3.021 -7.825 1.00 0.00 C ATOM 169 CG GLN A 13 -1.086 3.563 -9.257 1.00 0.00 C ATOM 170 CD GLN A 13 -0.454 2.616 -10.268 1.00 0.00 C ATOM 171 OE1 GLN A 13 -1.010 1.576 -10.617 1.00 0.00 O ATOM 172 NE2 GLN A 13 0.723 2.971 -10.748 1.00 0.00 N ATOM 0 H GLN A 13 0.822 1.305 -7.828 1.00 0.00 H new ATOM 0 HA GLN A 13 0.653 4.185 -7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.325 1.960 -7.846 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.860 3.519 -7.252 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.115 3.766 -9.555 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.554 4.514 -9.280 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.159 3.840 -10.439 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.197 2.376 -11.428 1.00 0.00 H new ATOM 181 N CYS A 14 0.357 1.934 -5.020 1.00 0.00 N ATOM 182 CA CYS A 14 0.206 1.699 -3.582 1.00 0.00 C ATOM 183 C CYS A 14 1.475 2.127 -2.848 1.00 0.00 C ATOM 184 O CYS A 14 1.477 2.405 -1.644 1.00 0.00 O ATOM 185 CB CYS A 14 0.150 0.193 -3.372 1.00 0.00 C ATOM 186 SG CYS A 14 -1.531 -0.388 -3.528 1.00 0.00 S ATOM 0 H CYS A 14 0.723 1.135 -5.537 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.673 2.237 -3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.785 -0.307 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.540 -0.059 -2.386 1.00 0.00 H new ATOM 191 N LEU A 15 2.537 2.329 -3.609 1.00 0.00 N ATOM 192 CA LEU A 15 3.783 2.727 -2.979 1.00 0.00 C ATOM 193 C LEU A 15 3.640 4.191 -2.624 1.00 0.00 C ATOM 194 O LEU A 15 4.128 4.563 -1.556 1.00 0.00 O ATOM 195 CB LEU A 15 4.907 2.477 -3.990 1.00 0.00 C ATOM 196 CG LEU A 15 6.296 2.932 -3.534 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.763 2.186 -2.285 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.287 2.659 -4.662 1.00 0.00 C ATOM 0 H LEU A 15 2.565 2.229 -4.624 1.00 0.00 H new ATOM 0 HA LEU A 15 4.014 2.168 -2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.945 1.411 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.660 2.989 -4.920 1.00 0.00 H new ATOM 0 HG LEU A 15 6.243 3.994 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.753 2.541 -1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.062 2.367 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.808 1.117 -2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.284 2.977 -4.356 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.299 1.592 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.987 3.213 -5.552 1.00 0.00 H new ATOM 210 N LYS A 16 3.128 4.988 -3.565 1.00 0.00 N ATOM 211 CA LYS A 16 2.911 6.433 -3.336 1.00 0.00 C ATOM 212 C LYS A 16 2.264 6.763 -1.953 1.00 0.00 C ATOM 213 O LYS A 16 2.900 7.519 -1.221 1.00 0.00 O ATOM 214 CB LYS A 16 2.264 7.084 -4.570 1.00 0.00 C ATOM 215 CG LYS A 16 2.235 8.605 -4.440 1.00 0.00 C ATOM 216 CD LYS A 16 1.650 9.232 -5.703 1.00 0.00 C ATOM 217 CE LYS A 16 1.622 10.752 -5.578 1.00 0.00 C ATOM 218 NZ LYS A 16 1.056 11.341 -6.801 1.00 0.00 N ATOM 0 H LYS A 16 2.854 4.666 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 16 3.883 6.916 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.819 6.803 -5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.249 6.707 -4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.639 8.892 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.244 8.982 -4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.245 8.943 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.641 8.856 -5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.026 11.044 -4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.631 11.131 -5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.039 12.377 -6.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.641 11.074 -7.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.087 10.989 -6.939 1.00 0.00 H new ATOM 231 N PRO A 17 1.120 6.237 -1.456 1.00 0.00 N ATOM 232 CA PRO A 17 0.633 6.632 -0.136 1.00 0.00 C ATOM 233 C PRO A 17 1.245 5.764 0.957 1.00 0.00 C ATOM 234 O PRO A 17 1.338 6.184 2.113 1.00 0.00 O ATOM 235 CB PRO A 17 -0.871 6.383 -0.213 1.00 0.00 C ATOM 236 CG PRO A 17 -0.991 5.222 -1.189 1.00 0.00 C ATOM 237 CD PRO A 17 0.071 5.557 -2.229 1.00 0.00 C ATOM 0 HA PRO A 17 0.890 7.663 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.286 6.131 0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.406 7.263 -0.569 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.799 4.264 -0.706 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.986 5.163 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.452 4.659 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.327 6.200 -3.014 1.00 0.00 H new ATOM 245 N CYS A 18 1.853 4.637 0.609 1.00 0.00 N ATOM 246 CA CYS A 18 2.419 3.823 1.691 1.00 0.00 C ATOM 247 C CYS A 18 3.727 4.427 2.177 1.00 0.00 C ATOM 248 O CYS A 18 4.063 4.308 3.353 1.00 0.00 O ATOM 249 CB CYS A 18 2.724 2.415 1.184 1.00 0.00 C ATOM 250 SG CYS A 18 1.250 1.378 1.092 1.00 0.00 S ATOM 0 H CYS A 18 1.966 4.279 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 18 1.690 3.791 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.181 2.479 0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.454 1.945 1.843 1.00 0.00 H new ATOM 255 N LYS A 19 4.445 5.110 1.301 1.00 0.00 N ATOM 256 CA LYS A 19 5.706 5.724 1.713 1.00 0.00 C ATOM 257 C LYS A 19 5.384 7.143 2.164 1.00 0.00 C ATOM 258 O LYS A 19 6.173 7.744 2.894 1.00 0.00 O ATOM 259 CB LYS A 19 6.664 5.727 0.523 1.00 0.00 C ATOM 260 CG LYS A 19 8.040 6.268 0.909 1.00 0.00 C ATOM 261 CD LYS A 19 8.996 6.167 -0.276 1.00 0.00 C ATOM 262 CE LYS A 19 10.375 6.700 0.106 1.00 0.00 C ATOM 263 NZ LYS A 19 11.284 6.597 -1.045 1.00 0.00 N ATOM 0 H LYS A 19 4.190 5.254 0.324 1.00 0.00 H new ATOM 0 HA LYS A 19 6.182 5.177 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.767 4.713 0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.246 6.334 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.954 7.306 1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.436 5.706 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.077 5.129 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.601 6.733 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.297 7.738 0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.774 6.134 0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.222 6.961 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.368 5.601 -1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.906 7.156 -1.837 1.00 0.00 H new ATOM 276 N ASP A 20 4.219 7.647 1.740 1.00 0.00 N ATOM 277 CA ASP A 20 3.795 9.007 2.107 1.00 0.00 C ATOM 278 C ASP A 20 2.792 9.024 3.250 1.00 0.00 C ATOM 279 O ASP A 20 2.091 10.010 3.474 1.00 0.00 O ATOM 280 CB ASP A 20 3.266 9.775 0.898 1.00 0.00 C ATOM 281 CG ASP A 20 4.360 9.998 -0.136 1.00 0.00 C ATOM 282 OD1 ASP A 20 4.966 9.086 -0.697 1.00 0.00 O ATOM 283 OD2 ASP A 20 4.583 11.331 -0.360 1.00 0.00 O ATOM 0 H ASP A 20 3.558 7.142 1.149 1.00 0.00 H new ATOM 0 HA ASP A 20 4.688 9.518 2.467 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.442 9.223 0.446 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.866 10.736 1.221 1.00 0.00 H new ATOM 289 N ALA A 21 2.773 7.939 3.999 1.00 0.00 N ATOM 290 CA ALA A 21 1.848 7.870 5.135 1.00 0.00 C ATOM 291 C ALA A 21 2.458 6.976 6.199 1.00 0.00 C ATOM 292 O ALA A 21 1.809 6.146 6.832 1.00 0.00 O ATOM 293 CB ALA A 21 0.439 7.411 4.773 1.00 0.00 C ATOM 0 H ALA A 21 3.360 7.117 3.858 1.00 0.00 H new ATOM 0 HA ALA A 21 1.717 8.885 5.509 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.178 7.389 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.005 8.103 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.482 6.413 4.337 1.00 0.00 H new ATOM 299 N GLY A 22 3.747 7.214 6.379 1.00 0.00 N ATOM 300 CA GLY A 22 4.531 6.474 7.366 1.00 0.00 C ATOM 301 C GLY A 22 4.487 4.956 7.305 1.00 0.00 C ATOM 302 O GLY A 22 4.174 4.322 8.312 1.00 0.00 O ATOM 0 H GLY A 22 4.276 7.912 5.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.572 6.784 7.269 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.198 6.780 8.358 1.00 0.00 H new ATOM 306 N MET A 23 4.839 4.348 6.178 1.00 0.00 N ATOM 307 CA MET A 23 4.812 2.872 6.101 1.00 0.00 C ATOM 308 C MET A 23 5.915 2.529 5.101 1.00 0.00 C ATOM 309 O MET A 23 6.444 3.416 4.432 1.00 0.00 O ATOM 310 CB MET A 23 3.458 2.229 5.728 1.00 0.00 C ATOM 311 CG MET A 23 2.464 2.199 6.895 1.00 0.00 C ATOM 312 SD MET A 23 1.289 0.852 6.727 1.00 0.00 S ATOM 313 CE MET A 23 2.328 -0.455 7.402 1.00 0.00 C ATOM 0 H MET A 23 5.138 4.824 5.327 1.00 0.00 H new ATOM 0 HA MET A 23 4.972 2.451 7.094 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.017 2.780 4.897 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.630 1.211 5.379 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.007 2.094 7.834 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.928 3.147 6.942 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.075 -1.403 6.927 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.376 -0.222 7.212 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.163 -0.533 8.477 1.00 0.00 H new ATOM 323 N ARG A 24 6.307 1.264 5.008 1.00 0.00 N ATOM 324 CA ARG A 24 7.370 0.917 4.073 1.00 0.00 C ATOM 325 C ARG A 24 6.853 0.886 2.637 1.00 0.00 C ATOM 326 O ARG A 24 6.292 1.853 2.123 1.00 0.00 O ATOM 327 CB ARG A 24 8.017 -0.347 4.677 1.00 0.00 C ATOM 328 CG ARG A 24 9.495 -0.571 4.319 1.00 0.00 C ATOM 329 CD ARG A 24 10.433 0.351 5.098 1.00 0.00 C ATOM 330 NE ARG A 24 11.817 -0.002 4.780 1.00 0.00 N ATOM 331 CZ ARG A 24 12.808 0.662 5.355 1.00 0.00 C ATOM 332 NH1 ARG A 24 12.562 1.638 6.211 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.057 0.346 5.068 1.00 0.00 N ATOM 0 H ARG A 24 5.922 0.488 5.546 1.00 0.00 H new ATOM 0 HA ARG A 24 8.165 1.654 3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.928 -0.296 5.762 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.447 -1.217 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.761 -1.609 4.521 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.635 -0.408 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.240 1.392 4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.255 0.252 6.169 1.00 0.00 H new ATOM 0 HE ARG A 24 12.017 -0.754 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.599 1.888 6.436 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.335 2.141 6.647 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.254 -0.405 4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.825 0.853 5.507 1.00 0.00 H new ATOM 346 N PHE A 25 7.062 -0.228 1.985 1.00 0.00 N ATOM 347 CA PHE A 25 6.613 -0.360 0.601 1.00 0.00 C ATOM 348 C PHE A 25 5.134 -0.666 0.560 1.00 0.00 C ATOM 349 O PHE A 25 4.551 -1.144 1.529 1.00 0.00 O ATOM 350 CB PHE A 25 7.357 -1.475 -0.121 1.00 0.00 C ATOM 351 CG PHE A 25 8.784 -1.584 0.360 1.00 0.00 C ATOM 352 CD1 PHE A 25 9.678 -0.644 0.025 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.157 -2.621 1.123 1.00 0.00 C ATOM 354 CE1 PHE A 25 10.944 -0.741 0.451 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.423 -2.718 1.549 1.00 0.00 C ATOM 356 CZ PHE A 25 11.317 -1.778 1.213 1.00 0.00 C ATOM 0 H PHE A 25 7.530 -1.049 2.370 1.00 0.00 H new ATOM 0 HA PHE A 25 6.818 0.587 0.101 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.843 -2.422 0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.346 -1.286 -1.195 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.378 0.192 -0.589 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.437 -3.378 1.394 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.664 0.017 0.180 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.723 -3.554 2.163 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.338 -1.856 1.556 1.00 0.00 H new ATOM 366 N GLY A 26 4.558 -0.418 -0.601 1.00 0.00 N ATOM 367 CA GLY A 26 3.127 -0.661 -0.788 1.00 0.00 C ATOM 368 C GLY A 26 2.865 -1.913 -1.600 1.00 0.00 C ATOM 369 O GLY A 26 3.096 -1.908 -2.808 1.00 0.00 O ATOM 0 H GLY A 26 5.043 -0.054 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.645 -0.753 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.676 0.196 -1.288 1.00 0.00 H new ATOM 373 N LYS A 27 2.378 -2.966 -0.946 1.00 0.00 N ATOM 374 CA LYS A 27 2.105 -4.208 -1.694 1.00 0.00 C ATOM 375 C LYS A 27 0.636 -4.222 -2.091 1.00 0.00 C ATOM 376 O LYS A 27 -0.236 -4.395 -1.241 1.00 0.00 O ATOM 377 CB LYS A 27 2.432 -5.457 -0.874 1.00 0.00 C ATOM 378 CG LYS A 27 3.883 -5.455 -0.391 1.00 0.00 C ATOM 379 CD LYS A 27 4.283 -6.803 0.213 1.00 0.00 C ATOM 380 CE LYS A 27 3.579 -7.078 1.541 1.00 0.00 C ATOM 381 NZ LYS A 27 4.095 -8.327 2.119 1.00 0.00 N ATOM 0 H LYS A 27 2.170 -2.996 0.052 1.00 0.00 H new ATOM 0 HA LYS A 27 2.744 -4.226 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.763 -5.514 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.251 -6.346 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.544 -5.220 -1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.017 -4.669 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.046 -7.599 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.362 -6.824 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.744 -6.250 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.503 -7.154 1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.616 -8.515 3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.916 -9.113 1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.118 -8.238 2.281 1.00 0.00 H new ATOM 394 N CYS A 28 0.333 -4.037 -3.370 1.00 0.00 N ATOM 395 CA CYS A 28 -1.080 -4.051 -3.752 1.00 0.00 C ATOM 396 C CYS A 28 -1.569 -5.486 -3.661 1.00 0.00 C ATOM 397 O CYS A 28 -0.941 -6.428 -4.141 1.00 0.00 O ATOM 398 CB CYS A 28 -1.327 -3.448 -5.133 1.00 0.00 C ATOM 399 SG CYS A 28 -3.087 -3.411 -5.550 1.00 0.00 S ATOM 0 H CYS A 28 1.001 -3.883 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.645 -3.417 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.926 -2.435 -5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.789 -4.027 -5.883 1.00 0.00 H new ATOM 404 N MET A 29 -2.699 -5.653 -3.007 1.00 0.00 N ATOM 405 CA MET A 29 -3.242 -7.005 -2.864 1.00 0.00 C ATOM 406 C MET A 29 -4.723 -6.928 -2.518 1.00 0.00 C ATOM 407 O MET A 29 -5.141 -6.097 -1.711 1.00 0.00 O ATOM 408 CB MET A 29 -2.470 -7.717 -1.750 1.00 0.00 C ATOM 409 CG MET A 29 -2.825 -9.200 -1.660 1.00 0.00 C ATOM 410 SD MET A 29 -1.879 -9.978 -0.339 1.00 0.00 S ATOM 411 CE MET A 29 -0.281 -10.130 -1.156 1.00 0.00 C ATOM 0 H MET A 29 -3.248 -4.908 -2.578 1.00 0.00 H new ATOM 0 HA MET A 29 -3.136 -7.559 -3.797 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.400 -7.611 -1.927 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.684 -7.235 -0.796 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.892 -9.317 -1.472 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.613 -9.692 -2.609 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.112 -11.135 -1.003 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.399 -9.945 -2.224 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.413 -9.402 -0.736 1.00 0.00 H new ATOM 421 N ASN A 30 -5.509 -7.769 -3.193 1.00 0.00 N ATOM 422 CA ASN A 30 -6.966 -7.826 -2.977 1.00 0.00 C ATOM 423 C ASN A 30 -7.649 -6.483 -3.231 1.00 0.00 C ATOM 424 O ASN A 30 -8.486 -6.024 -2.454 1.00 0.00 O ATOM 425 CB ASN A 30 -7.237 -8.346 -1.564 1.00 0.00 C ATOM 426 CG ASN A 30 -8.682 -8.793 -1.397 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.194 -9.625 -2.144 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.356 -8.238 -0.407 1.00 0.00 N ATOM 0 H ASN A 30 -5.165 -8.423 -3.896 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.399 -8.513 -3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.570 -9.181 -1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.012 -7.564 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.329 -8.496 -0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.904 -7.551 0.196 1.00 0.00 H new ATOM 435 N ARG A 31 -7.225 -5.825 -4.307 1.00 0.00 N ATOM 436 CA ARG A 31 -7.766 -4.518 -4.697 1.00 0.00 C ATOM 437 C ARG A 31 -7.519 -3.388 -3.687 1.00 0.00 C ATOM 438 O ARG A 31 -8.258 -2.406 -3.687 1.00 0.00 O ATOM 439 CB ARG A 31 -9.255 -4.598 -5.057 1.00 0.00 C ATOM 440 CG ARG A 31 -9.594 -5.590 -6.177 1.00 0.00 C ATOM 441 CD ARG A 31 -9.091 -5.153 -7.556 1.00 0.00 C ATOM 442 NE ARG A 31 -7.791 -5.756 -7.862 1.00 0.00 N ATOM 443 CZ ARG A 31 -7.208 -5.497 -9.023 1.00 0.00 C ATOM 444 NH1 ARG A 31 -7.783 -4.701 -9.908 1.00 0.00 N ATOM 445 NH2 ARG A 31 -6.038 -6.041 -9.299 1.00 0.00 N ATOM 0 H ARG A 31 -6.501 -6.177 -4.933 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.196 -4.251 -5.587 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.816 -4.874 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.596 -3.606 -5.354 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.163 -6.561 -5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.675 -5.722 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.816 -5.439 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.007 -4.067 -7.588 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.338 -6.371 -7.186 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.687 -4.277 -9.701 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.322 -4.511 -10.798 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.589 -6.656 -8.621 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.583 -5.846 -10.191 1.00 0.00 H new ATOM 458 N LYS A 32 -6.482 -3.463 -2.856 1.00 0.00 N ATOM 459 CA LYS A 32 -6.232 -2.390 -1.884 1.00 0.00 C ATOM 460 C LYS A 32 -4.762 -2.459 -1.495 1.00 0.00 C ATOM 461 O LYS A 32 -4.131 -3.506 -1.621 1.00 0.00 O ATOM 462 CB LYS A 32 -7.031 -2.593 -0.594 1.00 0.00 C ATOM 463 CG LYS A 32 -8.462 -2.057 -0.637 1.00 0.00 C ATOM 464 CD LYS A 32 -9.117 -2.188 0.735 1.00 0.00 C ATOM 465 CE LYS A 32 -10.546 -1.654 0.697 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.162 -1.787 2.025 1.00 0.00 N ATOM 0 H LYS A 32 -5.814 -4.233 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.518 -1.442 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.063 -3.659 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.501 -2.108 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.457 -1.012 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.042 -2.607 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.121 -3.233 1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.536 -1.638 1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.545 -0.608 0.389 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.130 -2.203 -0.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.135 -1.422 1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.177 -2.789 2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.610 -1.244 2.720 1.00 0.00 H new ATOM 479 N CYS A 33 -4.195 -1.363 -1.015 1.00 0.00 N ATOM 480 CA CYS A 33 -2.788 -1.413 -0.640 1.00 0.00 C ATOM 481 C CYS A 33 -2.496 -1.906 0.759 1.00 0.00 C ATOM 482 O CYS A 33 -2.827 -1.273 1.759 1.00 0.00 O ATOM 483 CB CYS A 33 -2.296 0.011 -0.656 1.00 0.00 C ATOM 484 SG CYS A 33 -2.655 0.673 -2.273 1.00 0.00 S ATOM 0 H CYS A 33 -4.660 -0.465 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.315 -2.105 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.790 0.598 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.226 0.051 -0.452 1.00 0.00 H new ATOM 489 N HIS A 34 -1.889 -3.072 0.780 1.00 0.00 N ATOM 490 CA HIS A 34 -1.511 -3.692 2.049 1.00 0.00 C ATOM 491 C HIS A 34 -0.051 -3.303 2.149 1.00 0.00 C ATOM 492 O HIS A 34 0.794 -3.922 1.503 1.00 0.00 O ATOM 493 CB HIS A 34 -1.633 -5.215 2.013 1.00 0.00 C ATOM 494 CG HIS A 34 -3.068 -5.665 2.149 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.591 -6.284 3.275 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.027 -5.554 1.140 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.870 -6.489 2.816 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.227 -6.088 1.558 1.00 0.00 N ATOM 0 H HIS A 34 -1.645 -3.611 -0.051 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.141 -3.374 2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.221 -5.591 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.039 -5.647 2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.853 -5.112 0.170 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.598 -6.970 3.453 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.120 -6.162 1.071 1.00 0.00 H new ATOM 506 N CYS A 35 0.280 -2.267 2.896 1.00 0.00 N ATOM 507 CA CYS A 35 1.697 -1.921 2.964 1.00 0.00 C ATOM 508 C CYS A 35 2.425 -2.951 3.814 1.00 0.00 C ATOM 509 O CYS A 35 1.805 -3.823 4.420 1.00 0.00 O ATOM 510 CB CYS A 35 1.955 -0.517 3.479 1.00 0.00 C ATOM 511 SG CYS A 35 0.765 0.723 2.923 1.00 0.00 S ATOM 0 H CYS A 35 -0.359 -1.681 3.433 1.00 0.00 H new ATOM 0 HA CYS A 35 2.082 -1.934 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.954 -0.539 4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.953 -0.208 3.167 1.00 0.00 H new ATOM 516 N THR A 36 3.748 -2.866 3.821 1.00 0.00 N ATOM 517 CA THR A 36 4.547 -3.812 4.606 1.00 0.00 C ATOM 518 C THR A 36 4.908 -3.173 5.963 1.00 0.00 C ATOM 519 O THR A 36 5.668 -2.206 5.932 1.00 0.00 O ATOM 520 CB THR A 36 5.825 -4.054 3.804 1.00 0.00 C ATOM 521 OG1 THR A 36 5.469 -4.519 2.510 1.00 0.00 O ATOM 522 CG2 THR A 36 6.719 -5.099 4.470 1.00 0.00 C ATOM 0 H THR A 36 4.287 -2.170 3.306 1.00 0.00 H new ATOM 0 HA THR A 36 4.006 -4.740 4.792 1.00 0.00 H new ATOM 0 HB THR A 36 6.377 -3.116 3.749 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.281 -4.677 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.618 -5.244 3.871 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.999 -4.757 5.466 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.179 -6.043 4.549 1.00 0.00 H new ATOM 530 N PRO A 37 4.489 -3.600 7.164 1.00 0.00 N ATOM 531 CA PRO A 37 4.904 -2.904 8.383 1.00 0.00 C ATOM 532 C PRO A 37 6.386 -3.095 8.672 1.00 0.00 C ATOM 533 O PRO A 37 6.935 -4.189 8.549 1.00 0.00 O ATOM 534 CB PRO A 37 4.066 -3.580 9.468 1.00 0.00 C ATOM 535 CG PRO A 37 2.849 -4.130 8.732 1.00 0.00 C ATOM 536 CD PRO A 37 3.412 -4.569 7.384 1.00 0.00 C ATOM 0 HA PRO A 37 4.757 -1.826 8.314 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.624 -4.376 9.960 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.773 -2.870 10.242 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.399 -4.965 9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.075 -3.372 8.615 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.786 -5.592 7.413 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.660 -4.527 6.596 1.00 0.00 H new ATOM 544 N LYS A 38 7.051 -2.023 9.061 1.00 0.00 N ATOM 545 CA LYS A 38 8.476 -2.149 9.351 1.00 0.00 C ATOM 546 C LYS A 38 8.645 -2.928 10.647 1.00 0.00 C ATOM 547 O LYS A 38 9.459 -3.839 10.789 1.00 0.00 O ATOM 548 CB LYS A 38 9.084 -0.752 9.465 1.00 0.00 C ATOM 549 CG LYS A 38 10.603 -0.815 9.628 1.00 0.00 C ATOM 550 CD LYS A 38 11.246 0.574 9.558 1.00 0.00 C ATOM 551 CE LYS A 38 10.873 1.496 10.723 1.00 0.00 C ATOM 552 NZ LYS A 38 11.319 0.927 12.004 1.00 0.00 N ATOM 553 OXT LYS A 38 7.786 -2.492 11.621 1.00 0.00 O ATOM 0 H LYS A 38 6.654 -1.091 9.181 1.00 0.00 H new ATOM 0 HA LYS A 38 8.989 -2.685 8.552 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.836 -0.172 8.576 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.647 -0.232 10.317 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.846 -1.279 10.584 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.025 -1.450 8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.330 0.460 9.532 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.953 1.051 8.623 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.328 2.476 10.577 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.794 1.646 10.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.242 1.648 12.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.722 0.111 12.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.309 0.619 11.921 1.00 0.00 H new