USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 24 MET CE :methyl 159:sc= -0.198 (180deg=-0.955) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl -142:sc= 0 (180deg=-0.313) USER MOD Single : A 0 MET N :NH3+ -119:sc= 0.012 (180deg=-0.215) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 2.03 K(o=2,f=-7.5!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.039) USER MOD Single : A 19 ASN : amide:sc= -0.36 K(o=-0.36,f=-2.2) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -159:sc= 0 (180deg=-0.272) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0355 (180deg=-0.32) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.713 K(o=0.71,f=-3.4!) USER MOD Single : A 46 SER OG : rot -51:sc= 1.3 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0147 K(o=0.015,f=-3.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.52! USER MOD Single : A 60 ASN : amide:sc= -2.49! C(o=-2.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.383 11.699 0.537 1.00 0.00 N ATOM 2 CA MET A 0 -11.180 10.902 0.697 1.00 0.00 C ATOM 3 C MET A 0 -11.337 9.533 0.033 1.00 0.00 C ATOM 4 O MET A 0 -12.444 9.005 -0.057 1.00 0.00 O ATOM 5 CB MET A 0 -10.851 10.742 2.180 1.00 0.00 C ATOM 6 CG MET A 0 -10.426 12.028 2.873 1.00 0.00 C ATOM 7 SD MET A 0 -10.287 11.841 4.662 1.00 0.00 S ATOM 8 CE MET A 0 -9.869 13.513 5.146 1.00 0.00 C ATOM 0 H1 MET A 0 -12.158 12.565 0.007 1.00 0.00 H new ATOM 0 H2 MET A 0 -13.096 11.150 0.016 1.00 0.00 H new ATOM 0 H3 MET A 0 -12.758 11.954 1.473 1.00 0.00 H new ATOM 0 HA MET A 0 -10.356 11.421 0.206 1.00 0.00 H new ATOM 0 HB2 MET A 0 -11.725 10.340 2.692 1.00 0.00 H new ATOM 0 HB3 MET A 0 -10.053 10.006 2.285 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.467 12.353 2.470 1.00 0.00 H new ATOM 0 HG3 MET A 0 -11.149 12.813 2.649 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.142 13.486 5.958 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.442 14.042 4.294 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.768 14.030 5.481 1.00 0.00 H new ATOM 21 N LEU A 1 -10.210 8.998 -0.417 1.00 0.00 N ATOM 22 CA LEU A 1 -10.218 7.745 -1.152 1.00 0.00 C ATOM 23 C LEU A 1 -10.200 6.578 -0.162 1.00 0.00 C ATOM 24 O LEU A 1 -10.224 6.787 1.050 1.00 0.00 O ATOM 25 CB LEU A 1 -9.023 7.673 -2.110 1.00 0.00 C ATOM 26 CG LEU A 1 -8.995 8.752 -3.200 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.796 8.538 -4.116 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.293 8.707 -3.994 1.00 0.00 C ATOM 0 H LEU A 1 -9.286 9.410 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.125 7.685 -1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.105 7.744 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.021 6.694 -2.590 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.900 9.734 -2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.785 9.309 -4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.877 8.595 -3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.867 7.557 -4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.273 9.474 -4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.402 7.726 -4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.135 8.888 -3.326 1.00 0.00 H new ATOM 40 N LYS A 2 -10.155 5.375 -0.716 1.00 0.00 N ATOM 41 CA LYS A 2 -10.129 4.176 0.103 1.00 0.00 C ATOM 42 C LYS A 2 -9.010 3.253 -0.389 1.00 0.00 C ATOM 43 O LYS A 2 -8.868 3.029 -1.589 1.00 0.00 O ATOM 44 CB LYS A 2 -11.479 3.459 0.064 1.00 0.00 C ATOM 45 CG LYS A 2 -12.041 3.253 -1.337 1.00 0.00 C ATOM 46 CD LYS A 2 -13.410 2.590 -1.292 1.00 0.00 C ATOM 47 CE LYS A 2 -13.978 2.396 -2.690 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.358 1.841 -2.657 1.00 0.00 N ATOM 0 H LYS A 2 -10.136 5.206 -1.722 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.935 4.456 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.375 2.488 0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.198 4.031 0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.117 4.214 -1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.355 2.637 -1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.332 1.625 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.093 3.201 -0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.983 3.351 -3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.331 1.725 -3.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.708 1.724 -3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.349 0.918 -2.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.982 2.493 -2.140 1.00 0.00 H new ATOM 61 N CYS A 3 -8.245 2.744 0.566 1.00 0.00 N ATOM 62 CA CYS A 3 -7.248 1.731 0.266 1.00 0.00 C ATOM 63 C CYS A 3 -7.517 0.514 1.151 1.00 0.00 C ATOM 64 O CYS A 3 -8.287 0.594 2.106 1.00 0.00 O ATOM 65 CB CYS A 3 -5.825 2.267 0.450 1.00 0.00 C ATOM 66 SG CYS A 3 -5.444 3.778 -0.510 1.00 0.00 S ATOM 0 H CYS A 3 -8.296 3.015 1.548 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.325 1.440 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.664 2.475 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.118 1.486 0.168 1.00 0.00 H new ATOM 71 N ASN A 4 -6.868 -0.587 0.801 1.00 0.00 N ATOM 72 CA ASN A 4 -7.191 -1.869 1.403 1.00 0.00 C ATOM 73 C ASN A 4 -6.234 -2.137 2.566 1.00 0.00 C ATOM 74 O ASN A 4 -5.046 -1.834 2.478 1.00 0.00 O ATOM 75 CB ASN A 4 -7.139 -2.998 0.389 1.00 0.00 C ATOM 76 CG ASN A 4 -8.297 -3.005 -0.569 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.404 -2.560 -0.241 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.072 -3.578 -1.724 1.00 0.00 N ATOM 0 H ASN A 4 -6.120 -0.617 0.108 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.214 -1.827 1.776 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.211 -2.923 -0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.112 -3.950 0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.828 -3.674 -2.402 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.140 -3.929 -1.946 1.00 0.00 H new ATOM 85 N LYS A 5 -6.788 -2.704 3.628 1.00 0.00 N ATOM 86 CA LYS A 5 -5.975 -3.160 4.742 1.00 0.00 C ATOM 87 C LYS A 5 -5.200 -4.412 4.325 1.00 0.00 C ATOM 88 O LYS A 5 -5.335 -4.882 3.195 1.00 0.00 O ATOM 89 CB LYS A 5 -6.843 -3.444 5.969 1.00 0.00 C ATOM 90 CG LYS A 5 -7.544 -2.219 6.541 1.00 0.00 C ATOM 91 CD LYS A 5 -8.294 -2.557 7.820 1.00 0.00 C ATOM 92 CE LYS A 5 -9.051 -1.350 8.355 1.00 0.00 C ATOM 93 NZ LYS A 5 -9.809 -1.673 9.594 1.00 0.00 N ATOM 0 H LYS A 5 -7.790 -2.858 3.740 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.269 -2.375 5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.595 -4.187 5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.219 -3.886 6.746 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.810 -1.439 6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.240 -1.819 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.993 -3.372 7.629 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.590 -2.910 8.574 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.348 -0.543 8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.740 -0.987 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.310 -0.824 9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.498 -2.426 9.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.149 -1.995 10.331 1.00 0.00 H new ATOM 106 N LEU A 6 -4.406 -4.916 5.257 1.00 0.00 N ATOM 107 CA LEU A 6 -3.686 -6.159 5.036 1.00 0.00 C ATOM 108 C LEU A 6 -4.669 -7.237 4.577 1.00 0.00 C ATOM 109 O LEU A 6 -4.353 -8.035 3.695 1.00 0.00 O ATOM 110 CB LEU A 6 -2.950 -6.592 6.309 1.00 0.00 C ATOM 111 CG LEU A 6 -2.165 -7.904 6.196 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.201 -7.836 5.019 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.413 -8.162 7.494 1.00 0.00 C ATOM 0 H LEU A 6 -4.245 -4.486 6.168 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.937 -6.009 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.261 -5.799 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.678 -6.691 7.114 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.858 -8.727 6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.648 -8.773 4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.762 -7.674 4.098 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.502 -7.013 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.855 -9.095 7.412 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.721 -7.341 7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.123 -8.235 8.318 1.00 0.00 H new ATOM 125 N VAL A 7 -5.840 -7.227 5.195 1.00 0.00 N ATOM 126 CA VAL A 7 -6.908 -8.127 4.795 1.00 0.00 C ATOM 127 C VAL A 7 -7.909 -7.366 3.924 1.00 0.00 C ATOM 128 O VAL A 7 -8.417 -6.320 4.325 1.00 0.00 O ATOM 129 CB VAL A 7 -7.631 -8.737 6.009 1.00 0.00 C ATOM 130 CG1 VAL A 7 -8.641 -9.782 5.557 1.00 0.00 C ATOM 131 CG2 VAL A 7 -6.629 -9.349 6.975 1.00 0.00 C ATOM 0 H VAL A 7 -6.073 -6.608 5.972 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.465 -8.948 4.231 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.166 -7.941 6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.143 -10.203 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.378 -9.316 4.903 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.126 -10.576 5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.159 -9.775 7.827 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.067 -10.133 6.468 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.942 -8.578 7.324 1.00 0.00 H new ATOM 141 N PRO A 8 -8.172 -7.936 2.716 1.00 0.00 N ATOM 142 CA PRO A 8 -8.848 -7.189 1.668 1.00 0.00 C ATOM 143 C PRO A 8 -10.277 -6.835 2.082 1.00 0.00 C ATOM 144 O PRO A 8 -10.928 -6.014 1.438 1.00 0.00 O ATOM 145 CB PRO A 8 -8.809 -8.129 0.460 1.00 0.00 C ATOM 146 CG PRO A 8 -7.592 -8.963 0.675 1.00 0.00 C ATOM 147 CD PRO A 8 -7.512 -9.172 2.165 1.00 0.00 C ATOM 0 HA PRO A 8 -8.374 -6.232 1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.707 -8.744 0.407 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.748 -7.572 -0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.669 -9.914 0.148 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.700 -8.461 0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.032 -10.079 2.474 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.480 -9.264 2.505 1.00 0.00 H new ATOM 155 N ILE A 9 -10.723 -7.472 3.155 1.00 0.00 N ATOM 156 CA ILE A 9 -12.136 -7.465 3.495 1.00 0.00 C ATOM 157 C ILE A 9 -12.471 -6.165 4.230 1.00 0.00 C ATOM 158 O ILE A 9 -13.628 -5.921 4.573 1.00 0.00 O ATOM 159 CB ILE A 9 -12.522 -8.671 4.370 1.00 0.00 C ATOM 160 CG1 ILE A 9 -11.938 -8.520 5.778 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.047 -9.967 3.729 1.00 0.00 C ATOM 162 CD1 ILE A 9 -12.312 -9.643 6.717 1.00 0.00 C ATOM 0 H ILE A 9 -10.131 -7.996 3.800 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.707 -7.534 2.569 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.608 -8.706 4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.852 -8.465 5.707 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.278 -7.575 6.203 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.328 -10.810 4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.509 -10.079 2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.963 -9.942 3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.862 -9.466 7.694 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.396 -9.686 6.820 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.948 -10.589 6.316 1.00 0.00 H new ATOM 174 N ALA A 10 -11.439 -5.362 4.448 1.00 0.00 N ATOM 175 CA ALA A 10 -11.606 -4.106 5.156 1.00 0.00 C ATOM 176 C ALA A 10 -10.687 -3.050 4.535 1.00 0.00 C ATOM 177 O ALA A 10 -9.547 -3.345 4.183 1.00 0.00 O ATOM 178 CB ALA A 10 -11.328 -4.317 6.646 1.00 0.00 C ATOM 0 H ALA A 10 -10.485 -5.558 4.146 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.631 -3.747 5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.454 -3.373 7.177 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.025 -5.054 7.045 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.307 -4.675 6.779 1.00 0.00 H new ATOM 184 N TYR A 11 -11.220 -1.842 4.423 1.00 0.00 N ATOM 185 CA TYR A 11 -10.466 -0.743 3.843 1.00 0.00 C ATOM 186 C TYR A 11 -10.275 0.385 4.858 1.00 0.00 C ATOM 187 O TYR A 11 -11.012 0.476 5.837 1.00 0.00 O ATOM 188 CB TYR A 11 -11.170 -0.216 2.590 1.00 0.00 C ATOM 189 CG TYR A 11 -12.540 0.365 2.856 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.700 1.714 3.137 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.672 -0.437 2.822 1.00 0.00 C ATOM 192 CE1 TYR A 11 -13.950 2.250 3.381 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.926 0.088 3.063 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.062 1.433 3.343 1.00 0.00 C ATOM 195 OH TYR A 11 -16.309 1.961 3.583 1.00 0.00 O ATOM 0 H TYR A 11 -12.164 -1.600 4.724 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.482 -1.118 3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.545 0.549 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.264 -1.028 1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.832 2.357 3.166 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.570 -1.490 2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.056 3.302 3.600 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.796 -0.551 3.033 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.983 1.252 3.517 1.00 0.00 H new ATOM 205 N LYS A 12 -9.280 1.218 4.588 1.00 0.00 N ATOM 206 CA LYS A 12 -9.068 2.414 5.386 1.00 0.00 C ATOM 207 C LYS A 12 -9.387 3.648 4.539 1.00 0.00 C ATOM 208 O LYS A 12 -9.166 3.652 3.330 1.00 0.00 O ATOM 209 CB LYS A 12 -7.633 2.473 5.911 1.00 0.00 C ATOM 210 CG LYS A 12 -7.281 1.375 6.907 1.00 0.00 C ATOM 211 CD LYS A 12 -5.869 1.548 7.446 1.00 0.00 C ATOM 212 CE LYS A 12 -5.562 0.526 8.531 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.207 0.726 9.115 1.00 0.00 N ATOM 0 H LYS A 12 -8.612 1.088 3.828 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.732 2.389 6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.947 2.413 5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.472 3.441 6.385 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.992 1.389 7.733 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.372 0.402 6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.152 1.444 6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.752 2.554 7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.311 0.597 9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.633 -0.479 8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.037 0.010 9.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.490 0.633 8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.147 1.675 9.536 1.00 0.00 H new ATOM 226 N THR A 13 -9.903 4.668 5.211 1.00 0.00 N ATOM 227 CA THR A 13 -10.114 5.956 4.571 1.00 0.00 C ATOM 228 C THR A 13 -8.800 6.735 4.499 1.00 0.00 C ATOM 229 O THR A 13 -8.099 6.873 5.500 1.00 0.00 O ATOM 230 CB THR A 13 -11.167 6.795 5.318 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.405 6.077 5.368 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.384 8.127 4.614 1.00 0.00 C ATOM 0 H THR A 13 -10.181 4.628 6.192 1.00 0.00 H new ATOM 0 HA THR A 13 -10.482 5.763 3.563 1.00 0.00 H new ATOM 0 HB THR A 13 -10.809 6.985 6.330 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.074 6.611 5.845 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.131 8.707 5.155 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.445 8.681 4.586 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.731 7.948 3.596 1.00 0.00 H new ATOM 240 N CYS A 14 -8.504 7.224 3.303 1.00 0.00 N ATOM 241 CA CYS A 14 -7.229 7.877 3.056 1.00 0.00 C ATOM 242 C CYS A 14 -7.229 9.223 3.780 1.00 0.00 C ATOM 243 O CYS A 14 -8.265 9.879 3.881 1.00 0.00 O ATOM 244 CB CYS A 14 -6.956 8.034 1.557 1.00 0.00 C ATOM 245 SG CYS A 14 -6.639 6.469 0.667 1.00 0.00 S ATOM 0 H CYS A 14 -9.125 7.181 2.495 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.420 7.259 3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.810 8.531 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.096 8.691 1.426 1.00 0.00 H new ATOM 250 N PRO A 15 -6.024 9.608 4.280 1.00 0.00 N ATOM 251 CA PRO A 15 -5.842 10.922 4.868 1.00 0.00 C ATOM 252 C PRO A 15 -5.826 12.008 3.789 1.00 0.00 C ATOM 253 O PRO A 15 -5.513 11.733 2.632 1.00 0.00 O ATOM 254 CB PRO A 15 -4.503 10.816 5.606 1.00 0.00 C ATOM 255 CG PRO A 15 -3.708 9.848 4.797 1.00 0.00 C ATOM 256 CD PRO A 15 -4.705 8.842 4.286 1.00 0.00 C ATOM 0 HA PRO A 15 -6.653 11.206 5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.006 11.784 5.668 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.640 10.462 6.628 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.198 10.349 3.974 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.940 9.367 5.403 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.442 8.490 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.755 7.965 4.931 1.00 0.00 H new ATOM 264 N GLU A 16 -6.165 13.218 4.206 1.00 0.00 N ATOM 265 CA GLU A 16 -6.169 14.352 3.296 1.00 0.00 C ATOM 266 C GLU A 16 -4.784 14.534 2.673 1.00 0.00 C ATOM 267 O GLU A 16 -3.772 14.482 3.371 1.00 0.00 O ATOM 268 CB GLU A 16 -6.601 15.626 4.024 1.00 0.00 C ATOM 269 CG GLU A 16 -6.675 16.862 3.138 1.00 0.00 C ATOM 270 CD GLU A 16 -7.154 18.060 3.911 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.429 17.919 5.078 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.138 19.138 3.366 1.00 0.00 O ATOM 0 H GLU A 16 -6.439 13.439 5.163 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.887 14.155 2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.579 15.458 4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.903 15.819 4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.692 17.069 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.348 16.673 2.302 1.00 0.00 H new ATOM 280 N GLY A 17 -4.781 14.742 1.364 1.00 0.00 N ATOM 281 CA GLY A 17 -3.541 14.989 0.647 1.00 0.00 C ATOM 282 C GLY A 17 -3.018 13.708 -0.005 1.00 0.00 C ATOM 283 O GLY A 17 -2.217 13.764 -0.935 1.00 0.00 O ATOM 0 H GLY A 17 -5.618 14.745 0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.704 15.749 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.792 15.383 1.334 1.00 0.00 H new ATOM 287 N LYS A 18 -3.496 12.584 0.508 1.00 0.00 N ATOM 288 CA LYS A 18 -3.135 11.293 -0.052 1.00 0.00 C ATOM 289 C LYS A 18 -4.202 10.865 -1.062 1.00 0.00 C ATOM 290 O LYS A 18 -5.362 11.256 -0.947 1.00 0.00 O ATOM 291 CB LYS A 18 -2.982 10.244 1.050 1.00 0.00 C ATOM 292 CG LYS A 18 -1.793 10.473 1.975 1.00 0.00 C ATOM 293 CD LYS A 18 -1.804 11.881 2.551 1.00 0.00 C ATOM 294 CE LYS A 18 -0.872 11.997 3.748 1.00 0.00 C ATOM 295 NZ LYS A 18 0.536 11.677 3.390 1.00 0.00 N ATOM 0 H LYS A 18 -4.130 12.541 1.306 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.174 11.381 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.894 10.226 1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.884 9.261 0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.815 9.746 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.866 10.310 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.502 12.593 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.818 12.146 2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.923 13.009 4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.208 11.323 4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.159 11.913 4.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.618 10.663 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.817 12.231 2.556 1.00 0.00 H new ATOM 308 N ASN A 19 -3.771 10.066 -2.026 1.00 0.00 N ATOM 309 CA ASN A 19 -4.576 9.822 -3.212 1.00 0.00 C ATOM 310 C ASN A 19 -4.213 8.456 -3.796 1.00 0.00 C ATOM 311 O ASN A 19 -5.040 7.813 -4.442 1.00 0.00 O ATOM 312 CB ASN A 19 -4.405 10.917 -4.248 1.00 0.00 C ATOM 313 CG ASN A 19 -5.239 10.718 -5.483 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.016 9.787 -6.264 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.146 11.635 -5.706 1.00 0.00 N ATOM 0 H ASN A 19 -2.875 9.579 -2.011 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.627 9.826 -2.922 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.663 11.875 -3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.355 10.972 -4.535 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.707 11.601 -6.557 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.291 12.384 -5.029 1.00 0.00 H new ATOM 322 N LEU A 20 -2.975 8.053 -3.551 1.00 0.00 N ATOM 323 CA LEU A 20 -2.489 6.778 -4.051 1.00 0.00 C ATOM 324 C LEU A 20 -2.696 5.703 -2.984 1.00 0.00 C ATOM 325 O LEU A 20 -2.760 6.007 -1.795 1.00 0.00 O ATOM 326 CB LEU A 20 -1.010 6.882 -4.447 1.00 0.00 C ATOM 327 CG LEU A 20 -0.656 8.082 -5.336 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.809 8.009 -5.748 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.560 8.093 -6.560 1.00 0.00 C ATOM 0 H LEU A 20 -2.293 8.587 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.051 6.503 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.410 6.933 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.724 5.968 -4.967 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.810 9.006 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.053 8.864 -6.379 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.438 8.023 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.986 7.087 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.308 8.945 -7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.420 7.171 -7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.600 8.171 -6.243 1.00 0.00 H new ATOM 341 N CYS A 21 -2.793 4.465 -3.446 1.00 0.00 N ATOM 342 CA CYS A 21 -2.781 3.325 -2.546 1.00 0.00 C ATOM 343 C CYS A 21 -1.462 2.575 -2.738 1.00 0.00 C ATOM 344 O CYS A 21 -1.041 2.329 -3.867 1.00 0.00 O ATOM 345 CB CYS A 21 -3.991 2.416 -2.765 1.00 0.00 C ATOM 346 SG CYS A 21 -5.610 3.200 -2.433 1.00 0.00 S ATOM 0 H CYS A 21 -2.880 4.227 -4.434 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.854 3.673 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.979 2.061 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.890 1.539 -2.125 1.00 0.00 H new ATOM 351 N TYR A 22 -0.842 2.232 -1.617 1.00 0.00 N ATOM 352 CA TYR A 22 0.452 1.573 -1.648 1.00 0.00 C ATOM 353 C TYR A 22 0.391 0.213 -0.949 1.00 0.00 C ATOM 354 O TYR A 22 -0.420 0.010 -0.048 1.00 0.00 O ATOM 355 CB TYR A 22 1.515 2.459 -0.994 1.00 0.00 C ATOM 356 CG TYR A 22 1.467 2.461 0.517 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.147 1.502 1.254 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.741 3.424 1.204 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.105 1.499 2.634 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.694 3.431 2.584 1.00 0.00 C ATOM 361 CZ TYR A 22 1.377 2.467 3.296 1.00 0.00 C ATOM 362 OH TYR A 22 1.334 2.469 4.672 1.00 0.00 O ATOM 0 H TYR A 22 -1.213 2.399 -0.682 1.00 0.00 H new ATOM 0 HA TYR A 22 0.724 1.407 -2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.501 2.124 -1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.393 3.481 -1.353 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.719 0.745 0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.204 4.180 0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.639 0.744 3.192 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.125 4.188 3.104 1.00 0.00 H new ATOM 0 HH TYR A 22 0.780 3.216 4.981 1.00 0.00 H new ATOM 372 N LYS A 23 1.259 -0.685 -1.395 1.00 0.00 N ATOM 373 CA LYS A 23 1.462 -1.942 -0.695 1.00 0.00 C ATOM 374 C LYS A 23 2.962 -2.194 -0.534 1.00 0.00 C ATOM 375 O LYS A 23 3.755 -1.817 -1.394 1.00 0.00 O ATOM 376 CB LYS A 23 0.794 -3.096 -1.443 1.00 0.00 C ATOM 377 CG LYS A 23 1.294 -3.295 -2.868 1.00 0.00 C ATOM 378 CD LYS A 23 0.675 -4.530 -3.505 1.00 0.00 C ATOM 379 CE LYS A 23 -0.834 -4.554 -3.312 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.465 -5.710 -4.006 1.00 0.00 N ATOM 0 H LYS A 23 1.829 -0.566 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 23 1.002 -1.880 0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.954 -4.017 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.282 -2.922 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.054 -2.416 -3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.380 -3.391 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.908 -4.548 -4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.114 -5.426 -3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.063 -4.601 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.263 -3.626 -3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.493 -5.690 -3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.269 -5.652 -5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.075 -6.597 -3.628 1.00 0.00 H new ATOM 393 N MET A 24 3.305 -2.834 0.574 1.00 0.00 N ATOM 394 CA MET A 24 4.701 -3.071 0.899 1.00 0.00 C ATOM 395 C MET A 24 5.026 -4.565 0.864 1.00 0.00 C ATOM 396 O MET A 24 4.242 -5.386 1.337 1.00 0.00 O ATOM 397 CB MET A 24 5.027 -2.485 2.272 1.00 0.00 C ATOM 398 CG MET A 24 4.885 -0.972 2.361 1.00 0.00 C ATOM 399 SD MET A 24 5.162 -0.346 4.030 1.00 0.00 S ATOM 400 CE MET A 24 6.801 -0.983 4.362 1.00 0.00 C ATOM 0 H MET A 24 2.640 -3.196 1.258 1.00 0.00 H new ATOM 0 HA MET A 24 5.317 -2.576 0.148 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.373 -2.943 3.014 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.049 -2.758 2.537 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.594 -0.503 1.679 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.887 -0.684 2.030 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.263 -0.401 5.159 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.731 -2.027 4.669 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.409 -0.910 3.460 1.00 0.00 H new ATOM 410 N PHE A 25 6.184 -4.875 0.299 1.00 0.00 N ATOM 411 CA PHE A 25 6.676 -6.241 0.297 1.00 0.00 C ATOM 412 C PHE A 25 7.975 -6.358 1.100 1.00 0.00 C ATOM 413 O PHE A 25 8.596 -5.350 1.431 1.00 0.00 O ATOM 414 CB PHE A 25 6.956 -6.616 -1.159 1.00 0.00 C ATOM 415 CG PHE A 25 5.710 -6.632 -2.048 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.278 -5.484 -2.634 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.035 -7.795 -2.251 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.122 -5.500 -3.458 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.880 -7.811 -3.075 1.00 0.00 C ATOM 420 CZ PHE A 25 3.447 -6.661 -3.661 1.00 0.00 C ATOM 0 H PHE A 25 6.796 -4.201 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 25 5.938 -6.901 0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.676 -5.911 -1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.422 -7.601 -1.187 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.814 -4.560 -2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.378 -8.707 -1.785 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.779 -4.588 -3.924 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.345 -8.735 -3.237 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.567 -6.672 -4.287 1.00 0.00 H new ATOM 430 N MET A 26 8.344 -7.596 1.391 1.00 0.00 N ATOM 431 CA MET A 26 9.689 -7.886 1.856 1.00 0.00 C ATOM 432 C MET A 26 10.427 -8.795 0.870 1.00 0.00 C ATOM 433 O MET A 26 9.829 -9.697 0.286 1.00 0.00 O ATOM 434 CB MET A 26 9.639 -8.528 3.240 1.00 0.00 C ATOM 435 CG MET A 26 9.063 -7.633 4.329 1.00 0.00 C ATOM 436 SD MET A 26 8.991 -8.451 5.935 1.00 0.00 S ATOM 437 CE MET A 26 8.283 -7.153 6.945 1.00 0.00 C ATOM 0 H MET A 26 7.735 -8.410 1.314 1.00 0.00 H new ATOM 0 HA MET A 26 10.238 -6.947 1.922 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.043 -9.439 3.183 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.648 -8.824 3.526 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.670 -6.731 4.412 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.060 -7.317 4.041 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.511 -7.343 7.994 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.704 -6.192 6.650 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.202 -7.133 6.807 1.00 0.00 H new ATOM 447 N MET A 27 11.714 -8.527 0.716 1.00 0.00 N ATOM 448 CA MET A 27 12.507 -9.211 -0.291 1.00 0.00 C ATOM 449 C MET A 27 12.266 -10.721 -0.248 1.00 0.00 C ATOM 450 O MET A 27 12.359 -11.398 -1.270 1.00 0.00 O ATOM 451 CB MET A 27 13.990 -8.901 -0.094 1.00 0.00 C ATOM 452 CG MET A 27 14.406 -7.506 -0.537 1.00 0.00 C ATOM 453 SD MET A 27 14.084 -7.208 -2.287 1.00 0.00 S ATOM 454 CE MET A 27 15.255 -8.331 -3.042 1.00 0.00 C ATOM 0 H MET A 27 12.229 -7.844 1.272 1.00 0.00 H new ATOM 0 HA MET A 27 12.199 -8.849 -1.272 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.237 -9.023 0.961 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.578 -9.634 -0.646 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.871 -6.766 0.058 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.469 -7.368 -0.338 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.358 -8.092 -4.100 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.223 -8.231 -2.551 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.898 -9.355 -2.935 1.00 0.00 H new ATOM 464 N SER A 28 11.961 -11.204 0.949 1.00 0.00 N ATOM 465 CA SER A 28 11.568 -12.592 1.116 1.00 0.00 C ATOM 466 C SER A 28 10.245 -12.853 0.394 1.00 0.00 C ATOM 467 O SER A 28 10.207 -13.590 -0.590 1.00 0.00 O ATOM 468 CB SER A 28 11.454 -12.933 2.589 1.00 0.00 C ATOM 469 OG SER A 28 11.079 -14.268 2.793 1.00 0.00 O ATOM 0 H SER A 28 11.978 -10.659 1.811 1.00 0.00 H new ATOM 0 HA SER A 28 12.333 -13.232 0.677 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.410 -12.746 3.079 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.722 -12.275 3.057 1.00 0.00 H new ATOM 0 HG SER A 28 11.018 -14.447 3.755 1.00 0.00 H new ATOM 475 N ASP A 29 9.194 -12.233 0.909 1.00 0.00 N ATOM 476 CA ASP A 29 7.857 -12.467 0.389 1.00 0.00 C ATOM 477 C ASP A 29 7.518 -11.386 -0.641 1.00 0.00 C ATOM 478 O ASP A 29 6.871 -10.394 -0.315 1.00 0.00 O ATOM 479 CB ASP A 29 6.826 -12.481 1.519 1.00 0.00 C ATOM 480 CG ASP A 29 5.421 -12.877 1.085 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.241 -13.180 -0.071 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.578 -13.025 1.936 1.00 0.00 O ATOM 0 H ASP A 29 9.241 -11.568 1.681 1.00 0.00 H new ATOM 0 HA ASP A 29 7.829 -13.444 -0.094 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.162 -13.172 2.292 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.787 -11.490 1.971 1.00 0.00 H new ATOM 488 N LEU A 30 7.973 -11.617 -1.865 1.00 0.00 N ATOM 489 CA LEU A 30 7.641 -10.729 -2.966 1.00 0.00 C ATOM 490 C LEU A 30 6.226 -11.039 -3.456 1.00 0.00 C ATOM 491 O LEU A 30 5.601 -10.214 -4.122 1.00 0.00 O ATOM 492 CB LEU A 30 8.660 -10.873 -4.103 1.00 0.00 C ATOM 493 CG LEU A 30 9.887 -9.958 -4.000 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.896 -9.244 -2.655 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.154 -10.782 -4.182 1.00 0.00 C ATOM 0 H LEU A 30 8.568 -12.406 -2.118 1.00 0.00 H new ATOM 0 HA LEU A 30 7.678 -9.696 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.000 -11.908 -4.136 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.156 -10.673 -5.049 1.00 0.00 H new ATOM 0 HG LEU A 30 9.844 -9.204 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.771 -8.597 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.992 -8.643 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.931 -9.981 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.025 -10.131 -4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.206 -11.546 -3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.140 -11.260 -5.162 1.00 0.00 H new ATOM 507 N THR A 31 5.761 -12.230 -3.108 1.00 0.00 N ATOM 508 CA THR A 31 4.508 -12.731 -3.648 1.00 0.00 C ATOM 509 C THR A 31 3.323 -11.993 -3.020 1.00 0.00 C ATOM 510 O THR A 31 2.401 -11.582 -3.724 1.00 0.00 O ATOM 511 CB THR A 31 4.354 -14.244 -3.410 1.00 0.00 C ATOM 512 OG1 THR A 31 5.432 -14.943 -4.046 1.00 0.00 O ATOM 513 CG2 THR A 31 3.031 -14.740 -3.973 1.00 0.00 C ATOM 0 H THR A 31 6.229 -12.863 -2.459 1.00 0.00 H new ATOM 0 HA THR A 31 4.522 -12.552 -4.723 1.00 0.00 H new ATOM 0 HB THR A 31 4.374 -14.432 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.333 -15.906 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.939 -15.812 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.209 -14.219 -3.482 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.996 -14.545 -5.045 1.00 0.00 H new ATOM 521 N ILE A 32 3.387 -11.849 -1.706 1.00 0.00 N ATOM 522 CA ILE A 32 2.280 -11.274 -0.960 1.00 0.00 C ATOM 523 C ILE A 32 2.788 -10.096 -0.129 1.00 0.00 C ATOM 524 O ILE A 32 3.724 -10.245 0.657 1.00 0.00 O ATOM 525 CB ILE A 32 1.607 -12.308 -0.040 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.955 -13.417 -0.870 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.579 -11.635 0.856 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.159 -12.931 -1.768 1.00 0.00 C ATOM 0 H ILE A 32 4.189 -12.121 -1.137 1.00 0.00 H new ATOM 0 HA ILE A 32 1.531 -10.936 -1.676 1.00 0.00 H new ATOM 0 HB ILE A 32 2.372 -12.757 0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.719 -13.897 -1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.561 -14.178 -0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.113 -12.381 1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.070 -10.881 1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.185 -11.159 0.240 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.572 -13.773 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.943 -12.477 -1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.233 -12.192 -2.467 1.00 0.00 H new ATOM 540 N PRO A 33 2.133 -8.922 -0.331 1.00 0.00 N ATOM 541 CA PRO A 33 2.488 -7.726 0.414 1.00 0.00 C ATOM 542 C PRO A 33 2.041 -7.837 1.872 1.00 0.00 C ATOM 543 O PRO A 33 1.148 -8.619 2.194 1.00 0.00 O ATOM 544 CB PRO A 33 1.769 -6.597 -0.330 1.00 0.00 C ATOM 545 CG PRO A 33 0.579 -7.255 -0.943 1.00 0.00 C ATOM 546 CD PRO A 33 1.037 -8.640 -1.313 1.00 0.00 C ATOM 0 HA PRO A 33 3.564 -7.557 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.475 -5.798 0.350 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.411 -6.150 -1.089 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.255 -7.291 -0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.235 -6.707 -1.820 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.228 -9.366 -1.230 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.399 -8.682 -2.340 1.00 0.00 H new ATOM 554 N VAL A 34 2.683 -7.043 2.716 1.00 0.00 N ATOM 555 CA VAL A 34 2.612 -7.261 4.153 1.00 0.00 C ATOM 556 C VAL A 34 1.933 -6.060 4.814 1.00 0.00 C ATOM 557 O VAL A 34 1.439 -6.162 5.935 1.00 0.00 O ATOM 558 CB VAL A 34 4.005 -7.476 4.771 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.681 -8.690 4.152 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.868 -6.237 4.587 1.00 0.00 C ATOM 0 H VAL A 34 3.255 -6.247 2.433 1.00 0.00 H new ATOM 0 HA VAL A 34 2.031 -8.167 4.328 1.00 0.00 H new ATOM 0 HB VAL A 34 3.882 -7.655 5.839 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.665 -8.827 4.601 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.073 -9.577 4.333 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.790 -8.538 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.849 -6.408 5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.982 -6.028 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.392 -5.386 5.075 1.00 0.00 H new ATOM 570 N LYS A 35 1.934 -4.950 4.092 1.00 0.00 N ATOM 571 CA LYS A 35 1.297 -3.738 4.581 1.00 0.00 C ATOM 572 C LYS A 35 0.676 -2.984 3.406 1.00 0.00 C ATOM 573 O LYS A 35 1.240 -2.954 2.313 1.00 0.00 O ATOM 574 CB LYS A 35 2.288 -2.903 5.396 1.00 0.00 C ATOM 575 CG LYS A 35 2.568 -3.552 6.751 1.00 0.00 C ATOM 576 CD LYS A 35 3.338 -2.597 7.669 1.00 0.00 C ATOM 577 CE LYS A 35 2.396 -1.572 8.303 1.00 0.00 C ATOM 578 NZ LYS A 35 3.113 -0.770 9.320 1.00 0.00 N ATOM 0 H LYS A 35 2.366 -4.864 3.172 1.00 0.00 H new ATOM 0 HA LYS A 35 0.485 -3.983 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.220 -2.795 4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.888 -1.900 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.628 -3.837 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.143 -4.467 6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.843 -3.165 8.450 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.111 -2.082 7.099 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.991 -0.916 7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.550 -2.082 8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.460 -0.079 9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.478 -1.399 10.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.905 -0.268 8.871 1.00 0.00 H new ATOM 591 N ARG A 36 -0.480 -2.389 3.669 1.00 0.00 N ATOM 592 CA ARG A 36 -1.158 -1.590 2.663 1.00 0.00 C ATOM 593 C ARG A 36 -1.852 -0.392 3.314 1.00 0.00 C ATOM 594 O ARG A 36 -2.322 -0.485 4.448 1.00 0.00 O ATOM 595 CB ARG A 36 -2.120 -2.416 1.823 1.00 0.00 C ATOM 596 CG ARG A 36 -1.471 -3.536 1.025 1.00 0.00 C ATOM 597 CD ARG A 36 -1.575 -4.876 1.656 1.00 0.00 C ATOM 598 NE ARG A 36 -2.930 -5.394 1.752 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.528 -6.151 0.812 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.913 -6.448 -0.311 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.762 -6.567 1.037 1.00 0.00 N ATOM 0 H ARG A 36 -0.964 -2.445 4.565 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.403 -1.212 1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.875 -2.848 2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.640 -1.752 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.930 -3.576 0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.418 -3.298 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.970 -5.580 1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.147 -4.826 2.657 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.466 -5.168 2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.968 -6.104 -0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.381 -7.023 -1.012 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.236 -6.313 1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.241 -7.142 0.344 1.00 0.00 H new ATOM 614 N GLY A 37 -1.896 0.703 2.570 1.00 0.00 N ATOM 615 CA GLY A 37 -2.514 1.921 3.067 1.00 0.00 C ATOM 616 C GLY A 37 -2.560 2.996 1.979 1.00 0.00 C ATOM 617 O GLY A 37 -2.376 2.698 0.800 1.00 0.00 O ATOM 0 H GLY A 37 -1.514 0.773 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.525 1.705 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.955 2.292 3.926 1.00 0.00 H new ATOM 621 N CYS A 38 -2.807 4.221 2.413 1.00 0.00 N ATOM 622 CA CYS A 38 -2.863 5.346 1.493 1.00 0.00 C ATOM 623 C CYS A 38 -1.542 6.112 1.591 1.00 0.00 C ATOM 624 O CYS A 38 -0.870 6.068 2.619 1.00 0.00 O ATOM 625 CB CYS A 38 -4.029 6.180 2.025 1.00 0.00 C ATOM 626 SG CYS A 38 -5.627 5.334 2.003 1.00 0.00 S ATOM 0 H CYS A 38 -2.971 4.461 3.391 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.002 5.073 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.806 6.482 3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.107 7.092 1.433 1.00 0.00 H new ATOM 631 N ILE A 39 -1.212 6.799 0.508 1.00 0.00 N ATOM 632 CA ILE A 39 -0.093 7.724 0.520 1.00 0.00 C ATOM 633 C ILE A 39 -0.240 8.712 -0.640 1.00 0.00 C ATOM 634 O ILE A 39 -0.973 8.452 -1.594 1.00 0.00 O ATOM 635 CB ILE A 39 1.257 6.993 0.413 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.406 7.936 0.777 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.449 6.431 -0.987 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.671 7.224 1.199 1.00 0.00 C ATOM 0 H ILE A 39 -1.701 6.733 -0.385 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.105 8.255 1.472 1.00 0.00 H new ATOM 0 HB ILE A 39 1.257 6.162 1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.627 8.572 -0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.083 8.592 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.409 5.917 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.647 5.727 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.429 7.245 -1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.439 7.959 1.441 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.467 6.610 2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.020 6.589 0.385 1.00 0.00 H new ATOM 650 N ASP A 40 0.467 9.825 -0.521 1.00 0.00 N ATOM 651 CA ASP A 40 0.405 10.865 -1.535 1.00 0.00 C ATOM 652 C ASP A 40 1.483 10.605 -2.590 1.00 0.00 C ATOM 653 O ASP A 40 1.192 10.582 -3.785 1.00 0.00 O ATOM 654 CB ASP A 40 0.583 12.250 -0.909 1.00 0.00 C ATOM 655 CG ASP A 40 1.803 12.381 -0.006 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.403 11.377 0.297 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.215 13.488 0.245 1.00 0.00 O ATOM 0 H ASP A 40 1.087 10.030 0.263 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.576 10.842 -2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.656 12.989 -1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.309 12.491 -0.331 1.00 0.00 H new ATOM 663 N VAL A 41 2.703 10.417 -2.111 1.00 0.00 N ATOM 664 CA VAL A 41 3.835 10.225 -3.000 1.00 0.00 C ATOM 665 C VAL A 41 4.397 8.816 -2.808 1.00 0.00 C ATOM 666 O VAL A 41 4.720 8.419 -1.688 1.00 0.00 O ATOM 667 CB VAL A 41 4.944 11.265 -2.751 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.115 11.031 -3.694 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.400 12.676 -2.918 1.00 0.00 C ATOM 0 H VAL A 41 2.933 10.394 -1.117 1.00 0.00 H new ATOM 0 HA VAL A 41 3.485 10.355 -4.024 1.00 0.00 H new ATOM 0 HB VAL A 41 5.298 11.152 -1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.889 11.775 -3.504 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.522 10.033 -3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.774 11.117 -4.726 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.197 13.397 -2.738 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.019 12.801 -3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.593 12.842 -2.204 1.00 0.00 H new ATOM 679 N CYS A 42 4.497 8.097 -3.916 1.00 0.00 N ATOM 680 CA CYS A 42 4.934 6.712 -3.873 1.00 0.00 C ATOM 681 C CYS A 42 6.422 6.688 -3.515 1.00 0.00 C ATOM 682 O CYS A 42 7.243 7.266 -4.222 1.00 0.00 O ATOM 683 CB CYS A 42 4.652 5.989 -5.192 1.00 0.00 C ATOM 684 SG CYS A 42 5.038 4.200 -5.185 1.00 0.00 S ATOM 0 H CYS A 42 4.283 8.448 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 42 4.370 6.173 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.599 6.118 -5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.229 6.468 -5.983 1.00 0.00 H new ATOM 689 N PRO A 43 6.729 5.994 -2.386 1.00 0.00 N ATOM 690 CA PRO A 43 8.101 5.898 -1.917 1.00 0.00 C ATOM 691 C PRO A 43 8.921 4.962 -2.808 1.00 0.00 C ATOM 692 O PRO A 43 8.417 3.939 -3.268 1.00 0.00 O ATOM 693 CB PRO A 43 7.967 5.369 -0.486 1.00 0.00 C ATOM 694 CG PRO A 43 6.685 4.609 -0.488 1.00 0.00 C ATOM 695 CD PRO A 43 5.788 5.344 -1.449 1.00 0.00 C ATOM 0 HA PRO A 43 8.631 6.850 -1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.808 4.729 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.944 6.184 0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.840 3.578 -0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.247 4.574 0.510 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.114 4.662 -1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.166 6.077 -0.935 1.00 0.00 H new ATOM 703 N LYS A 44 10.170 5.347 -3.024 1.00 0.00 N ATOM 704 CA LYS A 44 11.060 4.562 -3.862 1.00 0.00 C ATOM 705 C LYS A 44 11.384 3.242 -3.160 1.00 0.00 C ATOM 706 O LYS A 44 11.278 3.141 -1.939 1.00 0.00 O ATOM 707 CB LYS A 44 12.340 5.339 -4.173 1.00 0.00 C ATOM 708 CG LYS A 44 12.132 6.577 -5.034 1.00 0.00 C ATOM 709 CD LYS A 44 13.447 7.297 -5.297 1.00 0.00 C ATOM 710 CE LYS A 44 13.245 8.507 -6.197 1.00 0.00 C ATOM 711 NZ LYS A 44 14.523 9.223 -6.461 1.00 0.00 N ATOM 0 H LYS A 44 10.587 6.192 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 44 10.564 4.351 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.806 5.639 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.040 4.674 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.676 6.291 -5.982 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.437 7.255 -4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.886 7.614 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.154 6.610 -5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.806 8.187 -7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.535 9.191 -5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.342 10.041 -7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.929 9.551 -5.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.192 8.578 -6.928 1.00 0.00 H new ATOM 724 N ASN A 45 11.774 2.263 -3.963 1.00 0.00 N ATOM 725 CA ASN A 45 11.974 0.915 -3.457 1.00 0.00 C ATOM 726 C ASN A 45 13.263 0.871 -2.634 1.00 0.00 C ATOM 727 O ASN A 45 14.242 1.537 -2.970 1.00 0.00 O ATOM 728 CB ASN A 45 12.012 -0.108 -4.576 1.00 0.00 C ATOM 729 CG ASN A 45 10.701 -0.267 -5.295 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.629 0.008 -4.742 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.773 -0.785 -6.494 1.00 0.00 N ATOM 0 H ASN A 45 11.957 2.376 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 45 11.127 0.655 -2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.778 0.182 -5.295 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.310 -1.072 -4.165 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.920 -0.980 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.683 -0.994 -6.906 1.00 0.00 H new ATOM 738 N SER A 46 13.224 0.078 -1.573 1.00 0.00 N ATOM 739 CA SER A 46 14.384 -0.081 -0.715 1.00 0.00 C ATOM 740 C SER A 46 14.973 -1.483 -0.888 1.00 0.00 C ATOM 741 O SER A 46 14.429 -2.303 -1.625 1.00 0.00 O ATOM 742 CB SER A 46 14.007 0.172 0.732 1.00 0.00 C ATOM 743 OG SER A 46 13.142 -0.812 1.230 1.00 0.00 O ATOM 0 H SER A 46 12.406 -0.461 -1.289 1.00 0.00 H new ATOM 0 HA SER A 46 15.141 0.649 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.910 0.203 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.532 1.149 0.817 1.00 0.00 H new ATOM 0 HG SER A 46 12.386 -0.923 0.617 1.00 0.00 H new ATOM 749 N LEU A 47 16.081 -1.713 -0.197 1.00 0.00 N ATOM 750 CA LEU A 47 16.790 -2.975 -0.322 1.00 0.00 C ATOM 751 C LEU A 47 16.035 -4.058 0.453 1.00 0.00 C ATOM 752 O LEU A 47 16.132 -5.240 0.128 1.00 0.00 O ATOM 753 CB LEU A 47 18.231 -2.837 0.188 1.00 0.00 C ATOM 754 CG LEU A 47 19.113 -1.864 -0.604 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.470 -1.722 0.073 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.272 -2.368 -2.031 1.00 0.00 C ATOM 0 H LEU A 47 16.504 -1.048 0.450 1.00 0.00 H new ATOM 0 HA LEU A 47 16.838 -3.260 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.202 -2.512 1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.700 -3.821 0.175 1.00 0.00 H new ATOM 0 HG LEU A 47 18.640 -0.882 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.090 -1.029 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.334 -1.340 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.959 -2.695 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.899 -1.676 -2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.739 -3.353 -2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.292 -2.436 -2.504 1.00 0.00 H new ATOM 768 N LEU A 48 15.301 -3.616 1.463 1.00 0.00 N ATOM 769 CA LEU A 48 14.662 -4.538 2.385 1.00 0.00 C ATOM 770 C LEU A 48 13.216 -4.774 1.945 1.00 0.00 C ATOM 771 O LEU A 48 12.769 -5.915 1.853 1.00 0.00 O ATOM 772 CB LEU A 48 14.720 -3.995 3.817 1.00 0.00 C ATOM 773 CG LEU A 48 16.132 -3.802 4.387 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.055 -3.184 5.776 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.850 -5.142 4.432 1.00 0.00 C ATOM 0 H LEU A 48 15.135 -2.630 1.663 1.00 0.00 H new ATOM 0 HA LEU A 48 15.194 -5.489 2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.200 -3.038 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.172 -4.676 4.469 1.00 0.00 H new ATOM 0 HG LEU A 48 16.694 -3.125 3.744 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.062 -3.051 6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.558 -2.216 5.716 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.490 -3.842 6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.853 -5.004 4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.294 -5.832 5.067 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.919 -5.552 3.424 1.00 0.00 H new ATOM 787 N VAL A 49 12.525 -3.674 1.683 1.00 0.00 N ATOM 788 CA VAL A 49 11.111 -3.739 1.356 1.00 0.00 C ATOM 789 C VAL A 49 10.872 -3.050 0.011 1.00 0.00 C ATOM 790 O VAL A 49 11.553 -2.083 -0.324 1.00 0.00 O ATOM 791 CB VAL A 49 10.239 -3.080 2.441 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.347 -3.846 3.750 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.643 -1.627 2.640 1.00 0.00 C ATOM 0 H VAL A 49 12.918 -2.733 1.691 1.00 0.00 H new ATOM 0 HA VAL A 49 10.825 -4.789 1.299 1.00 0.00 H new ATOM 0 HB VAL A 49 9.201 -3.107 2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.724 -3.366 4.505 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.010 -4.872 3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.384 -3.850 4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.016 -1.177 3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.687 -1.579 2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.515 -1.082 1.705 1.00 0.00 H new ATOM 803 N LYS A 50 9.901 -3.574 -0.722 1.00 0.00 N ATOM 804 CA LYS A 50 9.541 -3.001 -2.009 1.00 0.00 C ATOM 805 C LYS A 50 8.212 -2.256 -1.877 1.00 0.00 C ATOM 806 O LYS A 50 7.336 -2.671 -1.118 1.00 0.00 O ATOM 807 CB LYS A 50 9.449 -4.087 -3.083 1.00 0.00 C ATOM 808 CG LYS A 50 9.034 -3.578 -4.457 1.00 0.00 C ATOM 809 CD LYS A 50 8.911 -4.719 -5.455 1.00 0.00 C ATOM 810 CE LYS A 50 8.437 -4.220 -6.813 1.00 0.00 C ATOM 811 NZ LYS A 50 8.251 -5.335 -7.781 1.00 0.00 N ATOM 0 H LYS A 50 9.352 -4.389 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 50 10.317 -2.299 -2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.418 -4.580 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.734 -4.843 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.081 -3.055 -4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.767 -2.855 -4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.876 -5.215 -5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.211 -5.463 -5.075 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.496 -3.682 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.162 -3.510 -7.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.928 -4.953 -8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.154 -5.833 -7.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.541 -5.999 -7.413 1.00 0.00 H new ATOM 824 N TYR A 51 8.102 -1.169 -2.626 1.00 0.00 N ATOM 825 CA TYR A 51 6.910 -0.340 -2.573 1.00 0.00 C ATOM 826 C TYR A 51 6.192 -0.325 -3.923 1.00 0.00 C ATOM 827 O TYR A 51 6.806 -0.053 -4.955 1.00 0.00 O ATOM 828 CB TYR A 51 7.271 1.085 -2.149 1.00 0.00 C ATOM 829 CG TYR A 51 7.854 1.180 -0.756 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.226 1.186 -0.557 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.029 1.268 0.355 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.764 1.273 0.712 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.555 1.355 1.629 1.00 0.00 C ATOM 834 CZ TYR A 51 8.924 1.358 1.804 1.00 0.00 C ATOM 835 OH TYR A 51 9.454 1.446 3.071 1.00 0.00 O ATOM 0 H TYR A 51 8.819 -0.843 -3.273 1.00 0.00 H new ATOM 0 HA TYR A 51 6.234 -0.767 -1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.987 1.495 -2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.377 1.707 -2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.886 1.121 -1.410 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.957 1.269 0.222 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.835 1.275 0.849 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.898 1.420 2.484 1.00 0.00 H new ATOM 0 HH TYR A 51 8.727 1.500 3.727 1.00 0.00 H new ATOM 845 N VAL A 52 4.901 -0.620 -3.877 1.00 0.00 N ATOM 846 CA VAL A 52 4.064 -0.514 -5.059 1.00 0.00 C ATOM 847 C VAL A 52 2.879 0.407 -4.758 1.00 0.00 C ATOM 848 O VAL A 52 2.200 0.238 -3.747 1.00 0.00 O ATOM 849 CB VAL A 52 3.549 -1.889 -5.524 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.696 -1.744 -6.776 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.713 -2.835 -5.781 1.00 0.00 C ATOM 0 H VAL A 52 4.414 -0.933 -3.037 1.00 0.00 H new ATOM 0 HA VAL A 52 4.669 -0.100 -5.865 1.00 0.00 H new ATOM 0 HB VAL A 52 2.930 -2.310 -4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.341 -2.726 -7.090 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.842 -1.101 -6.562 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.293 -1.302 -7.574 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.331 -3.802 -6.109 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.357 -2.418 -6.555 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.287 -2.964 -4.863 1.00 0.00 H new ATOM 861 N CYS A 53 2.667 1.359 -5.654 1.00 0.00 N ATOM 862 CA CYS A 53 1.562 2.290 -5.510 1.00 0.00 C ATOM 863 C CYS A 53 0.655 2.153 -6.734 1.00 0.00 C ATOM 864 O CYS A 53 1.095 1.702 -7.790 1.00 0.00 O ATOM 865 CB CYS A 53 2.054 3.727 -5.323 1.00 0.00 C ATOM 866 SG CYS A 53 3.373 3.930 -4.072 1.00 0.00 S ATOM 0 H CYS A 53 3.243 1.506 -6.483 1.00 0.00 H new ATOM 0 HA CYS A 53 0.995 2.049 -4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.420 4.098 -6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.207 4.352 -5.042 1.00 0.00 H new ATOM 871 N CYS A 54 -0.598 2.549 -6.550 1.00 0.00 N ATOM 872 CA CYS A 54 -1.546 2.567 -7.651 1.00 0.00 C ATOM 873 C CYS A 54 -2.616 3.616 -7.346 1.00 0.00 C ATOM 874 O CYS A 54 -2.979 3.820 -6.189 1.00 0.00 O ATOM 875 CB CYS A 54 -2.154 1.186 -7.896 1.00 0.00 C ATOM 876 SG CYS A 54 -2.738 0.327 -6.390 1.00 0.00 S ATOM 0 H CYS A 54 -0.977 2.859 -5.655 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.031 2.833 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.992 1.290 -8.586 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.411 0.560 -8.390 1.00 0.00 H new ATOM 881 N ASN A 55 -3.094 4.254 -8.406 1.00 0.00 N ATOM 882 CA ASN A 55 -3.739 5.549 -8.271 1.00 0.00 C ATOM 883 C ASN A 55 -5.257 5.368 -8.355 1.00 0.00 C ATOM 884 O ASN A 55 -5.961 6.242 -8.859 1.00 0.00 O ATOM 885 CB ASN A 55 -3.253 6.534 -9.319 1.00 0.00 C ATOM 886 CG ASN A 55 -3.552 6.112 -10.730 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.964 4.975 -10.986 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.271 6.995 -11.655 1.00 0.00 N ATOM 0 H ASN A 55 -3.047 3.898 -9.361 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.475 5.967 -7.299 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.714 7.504 -9.134 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.177 6.666 -9.209 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.389 6.757 -12.640 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.934 7.921 -11.391 1.00 0.00 H new ATOM 895 N THR A 56 -5.713 4.231 -7.854 1.00 0.00 N ATOM 896 CA THR A 56 -7.141 3.961 -7.790 1.00 0.00 C ATOM 897 C THR A 56 -7.508 3.353 -6.437 1.00 0.00 C ATOM 898 O THR A 56 -6.630 3.027 -5.638 1.00 0.00 O ATOM 899 CB THR A 56 -7.589 3.010 -8.915 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.843 1.788 -8.839 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.364 3.652 -10.277 1.00 0.00 C ATOM 0 H THR A 56 -5.121 3.485 -7.488 1.00 0.00 H new ATOM 0 HA THR A 56 -7.657 4.912 -7.917 1.00 0.00 H new ATOM 0 HB THR A 56 -8.652 2.803 -8.792 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.131 1.184 -9.555 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.686 2.966 -11.060 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.940 4.575 -10.344 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.305 3.875 -10.403 1.00 0.00 H new ATOM 909 N ASP A 57 -8.807 3.216 -6.218 1.00 0.00 N ATOM 910 CA ASP A 57 -9.309 2.811 -4.916 1.00 0.00 C ATOM 911 C ASP A 57 -9.199 1.292 -4.782 1.00 0.00 C ATOM 912 O ASP A 57 -9.462 0.560 -5.734 1.00 0.00 O ATOM 913 CB ASP A 57 -10.758 3.269 -4.723 1.00 0.00 C ATOM 914 CG ASP A 57 -10.925 4.774 -4.563 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.315 5.330 -3.681 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.533 5.377 -5.416 1.00 0.00 O ATOM 0 H ASP A 57 -9.528 3.378 -6.921 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.708 3.284 -4.140 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.348 2.939 -5.578 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.169 2.774 -3.843 1.00 0.00 H new ATOM 922 N ARG A 58 -8.810 0.862 -3.589 1.00 0.00 N ATOM 923 CA ARG A 58 -8.814 -0.555 -3.267 1.00 0.00 C ATOM 924 C ARG A 58 -8.064 -1.346 -4.341 1.00 0.00 C ATOM 925 O ARG A 58 -8.432 -2.477 -4.654 1.00 0.00 O ATOM 926 CB ARG A 58 -10.221 -1.092 -3.046 1.00 0.00 C ATOM 927 CG ARG A 58 -10.997 -0.412 -1.930 1.00 0.00 C ATOM 928 CD ARG A 58 -12.263 -1.095 -1.560 1.00 0.00 C ATOM 929 NE ARG A 58 -12.085 -2.410 -0.964 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.069 -3.318 -0.808 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.305 -3.047 -1.165 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.763 -4.483 -0.262 1.00 0.00 N ATOM 0 H ARG A 58 -8.490 1.470 -2.835 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.289 -0.683 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.783 -0.990 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.157 -2.158 -2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.361 -0.349 -1.047 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.225 0.610 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.811 -0.464 -0.860 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.882 -1.195 -2.452 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.151 -2.663 -0.642 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.532 -2.138 -1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.037 -3.746 -1.040 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.804 -4.674 0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.486 -5.190 -0.131 1.00 0.00 H new ATOM 945 N CYS A 59 -7.024 -0.721 -4.872 1.00 0.00 N ATOM 946 CA CYS A 59 -6.256 -1.324 -5.947 1.00 0.00 C ATOM 947 C CYS A 59 -5.165 -2.200 -5.329 1.00 0.00 C ATOM 948 O CYS A 59 -4.756 -3.198 -5.918 1.00 0.00 O ATOM 949 CB CYS A 59 -5.677 -0.270 -6.892 1.00 0.00 C ATOM 950 SG CYS A 59 -4.621 0.987 -6.080 1.00 0.00 S ATOM 0 H CYS A 59 -6.695 0.198 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.911 -1.943 -6.560 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.092 -0.774 -7.662 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.499 0.237 -7.397 1.00 0.00 H new ATOM 955 N ASN A 60 -4.724 -1.791 -4.147 1.00 0.00 N ATOM 956 CA ASN A 60 -3.655 -2.497 -3.462 1.00 0.00 C ATOM 957 C ASN A 60 -4.261 -3.534 -2.514 1.00 0.00 C ATOM 958 O ASN A 60 -5.455 -3.819 -2.580 1.00 0.00 O ATOM 959 CB ASN A 60 -2.803 -1.536 -2.632 1.00 0.00 C ATOM 960 CG ASN A 60 -3.606 -0.960 -1.464 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.782 -1.237 -1.290 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.910 -0.145 -0.678 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.570 -4.075 -1.696 1.00 0.00 O ATOM 0 H ASN A 60 -5.088 -0.980 -3.647 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.028 -2.973 -4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.925 -2.058 -2.252 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.442 -0.725 -3.265 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.357 0.291 0.128 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.928 0.044 -0.881 1.00 0.00 H new TER 970 ASN A 60