USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 165:sc= 0 USER MOD Single : A 8 TYR OH : rot 150:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0872 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.29! K(o=-2.3!,f=-1.7) USER MOD Single : A 17 SER OG : rot 170:sc= 0.334 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -160:sc=-0.00451 (180deg=-0.513) USER MOD Single : A 23 THR OG1 : rot 75:sc= 0.857 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 80:sc= 0.0883 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -1.57! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 148:sc= -7.16! (180deg=-11.3!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -81:sc= -0.933! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ -162:sc= -0.0167 (180deg=-0.408) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.808 10.433 -17.058 1.00 0.00 N ATOM 2 CA MET A 1 -1.582 9.360 -16.369 1.00 0.00 C ATOM 3 C MET A 1 -2.413 9.959 -15.222 1.00 0.00 C ATOM 4 O MET A 1 -1.935 10.061 -14.110 1.00 0.00 O ATOM 5 CB MET A 1 -0.527 8.401 -15.820 1.00 0.00 C ATOM 6 CG MET A 1 -1.071 6.971 -15.856 1.00 0.00 C ATOM 7 SD MET A 1 0.068 5.870 -14.980 1.00 0.00 S ATOM 8 CE MET A 1 -1.184 4.786 -14.249 1.00 0.00 C ATOM 0 H1 MET A 1 -0.250 10.017 -17.831 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.465 11.140 -17.446 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.169 10.891 -16.378 1.00 0.00 H new ATOM 0 HA MET A 1 -2.280 8.858 -17.040 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.386 8.470 -16.412 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.266 8.677 -14.798 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.057 6.934 -15.394 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.190 6.642 -16.888 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.695 4.015 -13.653 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.846 5.372 -13.612 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.766 4.316 -15.042 1.00 0.00 H new ATOM 20 N PRO A 2 -3.638 10.338 -15.523 1.00 0.00 N ATOM 21 CA PRO A 2 -4.516 10.928 -14.482 1.00 0.00 C ATOM 22 C PRO A 2 -4.992 9.843 -13.503 1.00 0.00 C ATOM 23 O PRO A 2 -4.784 8.668 -13.730 1.00 0.00 O ATOM 24 CB PRO A 2 -5.691 11.492 -15.276 1.00 0.00 C ATOM 25 CG PRO A 2 -5.727 10.694 -16.539 1.00 0.00 C ATOM 26 CD PRO A 2 -4.314 10.263 -16.830 1.00 0.00 C ATOM 0 HA PRO A 2 -4.013 11.684 -13.879 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.624 11.395 -14.722 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.553 12.553 -15.484 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.379 9.828 -16.429 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.125 11.290 -17.360 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.282 9.253 -17.238 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.840 10.918 -17.562 1.00 0.00 H new ATOM 34 N LYS A 3 -5.639 10.229 -12.415 1.00 0.00 N ATOM 35 CA LYS A 3 -6.138 9.228 -11.409 1.00 0.00 C ATOM 36 C LYS A 3 -4.969 8.427 -10.803 1.00 0.00 C ATOM 37 O LYS A 3 -4.034 8.063 -11.489 1.00 0.00 O ATOM 38 CB LYS A 3 -7.108 8.296 -12.159 1.00 0.00 C ATOM 39 CG LYS A 3 -8.552 8.699 -11.850 1.00 0.00 C ATOM 40 CD LYS A 3 -9.472 7.492 -12.046 1.00 0.00 C ATOM 41 CE LYS A 3 -10.932 7.942 -11.959 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.722 6.769 -12.426 1.00 0.00 N ATOM 0 H LYS A 3 -5.842 11.201 -12.184 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.639 9.728 -10.580 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.926 8.353 -13.232 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.937 7.261 -11.861 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.627 9.065 -10.826 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.861 9.515 -12.503 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.280 7.029 -13.014 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.267 6.738 -11.286 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.200 8.219 -10.939 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.114 8.816 -12.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.736 6.999 -12.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.450 6.533 -13.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.533 5.955 -11.807 1.00 0.00 H new ATOM 56 N PHE A 4 -5.014 8.150 -9.513 1.00 0.00 N ATOM 57 CA PHE A 4 -3.905 7.376 -8.871 1.00 0.00 C ATOM 58 C PHE A 4 -4.418 5.998 -8.421 1.00 0.00 C ATOM 59 O PHE A 4 -5.604 5.814 -8.230 1.00 0.00 O ATOM 60 CB PHE A 4 -3.478 8.213 -7.662 1.00 0.00 C ATOM 61 CG PHE A 4 -2.303 7.553 -6.980 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.077 7.441 -7.647 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.440 7.054 -5.679 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.010 6.829 -7.014 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.352 6.442 -5.046 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.127 6.329 -5.713 1.00 0.00 C ATOM 0 H PHE A 4 -5.769 8.427 -8.885 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.074 7.201 -9.554 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.208 9.220 -7.981 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.309 8.312 -6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.971 7.827 -8.650 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.385 7.141 -5.164 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.955 6.742 -7.529 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.458 6.057 -4.043 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.712 5.856 -5.225 1.00 0.00 H new ATOM 76 N TYR A 5 -3.542 5.029 -8.254 1.00 0.00 N ATOM 77 CA TYR A 5 -4.000 3.672 -7.826 1.00 0.00 C ATOM 78 C TYR A 5 -3.069 3.108 -6.739 1.00 0.00 C ATOM 79 O TYR A 5 -1.865 3.265 -6.810 1.00 0.00 O ATOM 80 CB TYR A 5 -3.921 2.819 -9.094 1.00 0.00 C ATOM 81 CG TYR A 5 -4.568 1.476 -8.848 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.829 1.199 -9.390 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.904 0.508 -8.086 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.427 -0.047 -9.169 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.503 -0.739 -7.863 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.764 -1.016 -8.405 1.00 0.00 C ATOM 87 OH TYR A 5 -6.353 -2.246 -8.187 1.00 0.00 O ATOM 0 H TYR A 5 -2.536 5.123 -8.396 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.003 3.689 -7.401 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.421 3.328 -9.918 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.880 2.683 -9.388 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.340 1.947 -9.978 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.931 0.722 -7.670 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.399 -0.261 -9.587 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.992 -1.486 -7.273 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.681 -2.876 -7.854 1.00 0.00 H new ATOM 97 N CYS A 6 -3.613 2.445 -5.735 1.00 0.00 N ATOM 98 CA CYS A 6 -2.743 1.870 -4.659 1.00 0.00 C ATOM 99 C CYS A 6 -2.737 0.336 -4.747 1.00 0.00 C ATOM 100 O CYS A 6 -3.634 -0.315 -4.245 1.00 0.00 O ATOM 101 CB CYS A 6 -3.365 2.322 -3.332 1.00 0.00 C ATOM 102 SG CYS A 6 -2.250 1.895 -1.970 1.00 0.00 S ATOM 0 H CYS A 6 -4.613 2.281 -5.619 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.710 2.206 -4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.542 3.397 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.333 1.842 -3.189 1.00 0.00 H new ATOM 107 N ASP A 7 -1.735 -0.255 -5.375 1.00 0.00 N ATOM 108 CA ASP A 7 -1.697 -1.764 -5.476 1.00 0.00 C ATOM 109 C ASP A 7 -1.856 -2.404 -4.081 1.00 0.00 C ATOM 110 O ASP A 7 -2.483 -3.437 -3.942 1.00 0.00 O ATOM 111 CB ASP A 7 -0.332 -2.135 -6.082 1.00 0.00 C ATOM 112 CG ASP A 7 0.794 -1.581 -5.205 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.372 -2.354 -4.459 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.058 -0.394 -5.296 1.00 0.00 O ATOM 0 H ASP A 7 -0.954 0.231 -5.815 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.514 -2.132 -6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.242 -3.218 -6.163 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.251 -1.732 -7.091 1.00 0.00 H new ATOM 119 N TYR A 8 -1.306 -1.795 -3.047 1.00 0.00 N ATOM 120 CA TYR A 8 -1.455 -2.385 -1.667 1.00 0.00 C ATOM 121 C TYR A 8 -2.940 -2.416 -1.258 1.00 0.00 C ATOM 122 O TYR A 8 -3.367 -3.310 -0.551 1.00 0.00 O ATOM 123 CB TYR A 8 -0.666 -1.479 -0.708 1.00 0.00 C ATOM 124 CG TYR A 8 0.805 -1.539 -1.045 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.572 -2.635 -0.637 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.402 -0.497 -1.766 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.935 -2.691 -0.949 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.765 -0.553 -2.079 1.00 0.00 C ATOM 129 CZ TYR A 8 3.532 -1.651 -1.670 1.00 0.00 C ATOM 130 OH TYR A 8 4.876 -1.707 -1.979 1.00 0.00 O ATOM 0 H TYR A 8 -0.769 -0.929 -3.096 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.080 -3.408 -1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.025 -0.453 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.826 -1.797 0.322 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.112 -3.439 -0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.810 0.350 -2.081 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.527 -3.538 -0.633 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.225 0.250 -2.636 1.00 0.00 H new ATOM 0 HH TYR A 8 5.038 -1.232 -2.821 1.00 0.00 H new ATOM 140 N CYS A 9 -3.733 -1.453 -1.691 1.00 0.00 N ATOM 141 CA CYS A 9 -5.188 -1.451 -1.312 1.00 0.00 C ATOM 142 C CYS A 9 -6.089 -2.001 -2.442 1.00 0.00 C ATOM 143 O CYS A 9 -7.287 -2.110 -2.262 1.00 0.00 O ATOM 144 CB CYS A 9 -5.533 0.017 -1.037 1.00 0.00 C ATOM 145 SG CYS A 9 -4.768 0.534 0.516 1.00 0.00 S ATOM 0 H CYS A 9 -3.437 -0.677 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.360 -2.096 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.180 0.644 -1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.614 0.144 -0.982 1.00 0.00 H new ATOM 150 N ASP A 10 -5.550 -2.348 -3.604 1.00 0.00 N ATOM 151 CA ASP A 10 -6.412 -2.880 -4.712 1.00 0.00 C ATOM 152 C ASP A 10 -7.578 -1.918 -5.006 1.00 0.00 C ATOM 153 O ASP A 10 -8.682 -2.348 -5.284 1.00 0.00 O ATOM 154 CB ASP A 10 -6.940 -4.228 -4.211 1.00 0.00 C ATOM 155 CG ASP A 10 -5.764 -5.167 -3.934 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.970 -4.849 -3.064 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.678 -6.188 -4.597 1.00 0.00 O ATOM 0 H ASP A 10 -4.556 -2.283 -3.824 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.851 -2.985 -5.641 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.527 -4.086 -3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.604 -4.669 -4.954 1.00 0.00 H new ATOM 162 N THR A 11 -7.344 -0.621 -4.954 1.00 0.00 N ATOM 163 CA THR A 11 -8.443 0.351 -5.238 1.00 0.00 C ATOM 164 C THR A 11 -7.978 1.382 -6.278 1.00 0.00 C ATOM 165 O THR A 11 -6.821 1.404 -6.656 1.00 0.00 O ATOM 166 CB THR A 11 -8.744 1.028 -3.895 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.805 1.956 -4.066 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.502 1.764 -3.377 1.00 0.00 C ATOM 0 H THR A 11 -6.442 -0.202 -4.728 1.00 0.00 H new ATOM 0 HA THR A 11 -9.329 -0.135 -5.647 1.00 0.00 H new ATOM 0 HB THR A 11 -9.029 0.266 -3.170 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.002 2.390 -3.209 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.732 2.239 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.688 1.052 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.202 2.524 -4.098 1.00 0.00 H new ATOM 176 N TYR A 12 -8.866 2.236 -6.741 1.00 0.00 N ATOM 177 CA TYR A 12 -8.459 3.255 -7.752 1.00 0.00 C ATOM 178 C TYR A 12 -8.787 4.668 -7.240 1.00 0.00 C ATOM 179 O TYR A 12 -9.941 5.047 -7.168 1.00 0.00 O ATOM 180 CB TYR A 12 -9.287 2.922 -8.998 1.00 0.00 C ATOM 181 CG TYR A 12 -8.614 3.416 -10.279 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.569 4.359 -10.248 1.00 0.00 C ATOM 183 CD2 TYR A 12 -9.052 2.915 -11.512 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.972 4.787 -11.438 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.453 3.346 -12.702 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.414 4.282 -12.665 1.00 0.00 C ATOM 187 OH TYR A 12 -6.824 4.706 -13.838 1.00 0.00 O ATOM 0 H TYR A 12 -9.846 2.267 -6.461 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.389 3.236 -7.958 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.435 1.844 -9.058 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.275 3.375 -8.909 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.227 4.753 -9.302 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.855 2.193 -11.545 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.169 5.508 -11.409 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.794 2.955 -13.650 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.248 4.257 -14.599 1.00 0.00 H new ATOM 197 N LEU A 13 -7.787 5.452 -6.881 1.00 0.00 N ATOM 198 CA LEU A 13 -8.076 6.843 -6.372 1.00 0.00 C ATOM 199 C LEU A 13 -8.592 7.724 -7.521 1.00 0.00 C ATOM 200 O LEU A 13 -8.345 7.441 -8.678 1.00 0.00 O ATOM 201 CB LEU A 13 -6.753 7.404 -5.822 1.00 0.00 C ATOM 202 CG LEU A 13 -6.409 6.711 -4.498 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.402 5.586 -4.753 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.796 7.727 -3.529 1.00 0.00 C ATOM 0 H LEU A 13 -6.800 5.196 -6.917 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.840 6.826 -5.595 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.952 7.247 -6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.839 8.480 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.319 6.296 -4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.159 5.095 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.835 4.859 -5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.494 6.002 -5.190 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.552 7.232 -2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.888 8.144 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.510 8.529 -3.342 1.00 0.00 H new ATOM 216 N THR A 14 -9.314 8.785 -7.216 1.00 0.00 N ATOM 217 CA THR A 14 -9.844 9.668 -8.311 1.00 0.00 C ATOM 218 C THR A 14 -9.008 10.957 -8.466 1.00 0.00 C ATOM 219 O THR A 14 -8.898 11.485 -9.558 1.00 0.00 O ATOM 220 CB THR A 14 -11.305 9.987 -7.931 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.923 10.684 -9.004 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.373 10.852 -6.664 1.00 0.00 C ATOM 0 H THR A 14 -9.556 9.074 -6.268 1.00 0.00 H new ATOM 0 HA THR A 14 -9.786 9.166 -9.277 1.00 0.00 H new ATOM 0 HB THR A 14 -11.823 9.048 -7.736 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.852 10.888 -8.769 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.415 11.060 -6.421 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.907 10.320 -5.835 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.846 11.790 -6.835 1.00 0.00 H new ATOM 230 N HIS A 15 -8.423 11.477 -7.403 1.00 0.00 N ATOM 231 CA HIS A 15 -7.611 12.728 -7.535 1.00 0.00 C ATOM 232 C HIS A 15 -6.124 12.427 -7.294 1.00 0.00 C ATOM 233 O HIS A 15 -5.685 12.344 -6.163 1.00 0.00 O ATOM 234 CB HIS A 15 -8.144 13.676 -6.457 1.00 0.00 C ATOM 235 CG HIS A 15 -9.599 13.965 -6.709 1.00 0.00 C ATOM 236 ND1 HIS A 15 -10.088 14.264 -7.972 1.00 0.00 N ATOM 237 CD2 HIS A 15 -10.684 14.004 -5.869 1.00 0.00 C ATOM 238 CE1 HIS A 15 -11.413 14.467 -7.856 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.828 14.320 -6.595 1.00 0.00 N ATOM 0 H HIS A 15 -8.475 11.089 -6.461 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.693 13.161 -8.532 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.018 13.229 -5.471 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.573 14.604 -6.461 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.654 13.818 -4.806 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.062 14.718 -8.682 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.779 14.418 -6.240 1.00 0.00 H new ATOM 247 N ASP A 16 -5.344 12.261 -8.344 1.00 0.00 N ATOM 248 CA ASP A 16 -3.883 11.965 -8.145 1.00 0.00 C ATOM 249 C ASP A 16 -3.099 13.269 -7.893 1.00 0.00 C ATOM 250 O ASP A 16 -2.334 13.717 -8.728 1.00 0.00 O ATOM 251 CB ASP A 16 -3.404 11.249 -9.424 1.00 0.00 C ATOM 252 CG ASP A 16 -3.481 12.188 -10.637 1.00 0.00 C ATOM 253 OD1 ASP A 16 -2.440 12.660 -11.064 1.00 0.00 O ATOM 254 OD2 ASP A 16 -4.580 12.416 -11.115 1.00 0.00 O ATOM 0 H ASP A 16 -5.651 12.317 -9.315 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.716 11.333 -7.272 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.379 10.904 -9.290 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.017 10.366 -9.603 1.00 0.00 H new ATOM 259 N SER A 17 -3.278 13.877 -6.740 1.00 0.00 N ATOM 260 CA SER A 17 -2.544 15.143 -6.431 1.00 0.00 C ATOM 261 C SER A 17 -1.494 14.886 -5.335 1.00 0.00 C ATOM 262 O SER A 17 -1.368 13.772 -4.864 1.00 0.00 O ATOM 263 CB SER A 17 -3.624 16.120 -5.948 1.00 0.00 C ATOM 264 OG SER A 17 -3.617 16.180 -4.527 1.00 0.00 O ATOM 0 H SER A 17 -3.901 13.548 -6.002 1.00 0.00 H new ATOM 0 HA SER A 17 -2.006 15.539 -7.292 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.443 17.111 -6.364 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.603 15.799 -6.303 1.00 0.00 H new ATOM 0 HG SER A 17 -4.190 16.917 -4.228 1.00 0.00 H new ATOM 270 N PRO A 18 -0.765 15.916 -4.960 1.00 0.00 N ATOM 271 CA PRO A 18 0.276 15.756 -3.913 1.00 0.00 C ATOM 272 C PRO A 18 -0.353 15.587 -2.514 1.00 0.00 C ATOM 273 O PRO A 18 0.214 14.928 -1.663 1.00 0.00 O ATOM 274 CB PRO A 18 1.079 17.051 -3.998 1.00 0.00 C ATOM 275 CG PRO A 18 0.143 18.055 -4.587 1.00 0.00 C ATOM 276 CD PRO A 18 -0.831 17.303 -5.457 1.00 0.00 C ATOM 0 HA PRO A 18 0.888 14.867 -4.066 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.425 17.365 -3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.964 16.925 -4.621 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.383 18.597 -3.801 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.690 18.794 -5.173 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.839 17.710 -5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.553 17.363 -6.509 1.00 0.00 H new ATOM 284 N SER A 19 -1.514 16.166 -2.263 1.00 0.00 N ATOM 285 CA SER A 19 -2.144 16.009 -0.905 1.00 0.00 C ATOM 286 C SER A 19 -3.051 14.768 -0.884 1.00 0.00 C ATOM 287 O SER A 19 -3.064 14.029 0.083 1.00 0.00 O ATOM 288 CB SER A 19 -2.968 17.280 -0.661 1.00 0.00 C ATOM 289 OG SER A 19 -3.055 17.524 0.737 1.00 0.00 O ATOM 0 H SER A 19 -2.043 16.730 -2.928 1.00 0.00 H new ATOM 0 HA SER A 19 -1.390 15.876 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.504 18.130 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.966 17.167 -1.085 1.00 0.00 H new ATOM 0 HG SER A 19 -3.580 18.337 0.895 1.00 0.00 H new ATOM 295 N VAL A 20 -3.807 14.526 -1.937 1.00 0.00 N ATOM 296 CA VAL A 20 -4.708 13.314 -1.950 1.00 0.00 C ATOM 297 C VAL A 20 -3.866 12.037 -1.765 1.00 0.00 C ATOM 298 O VAL A 20 -4.170 11.213 -0.923 1.00 0.00 O ATOM 299 CB VAL A 20 -5.415 13.310 -3.321 1.00 0.00 C ATOM 300 CG1 VAL A 20 -6.253 12.033 -3.492 1.00 0.00 C ATOM 301 CG2 VAL A 20 -6.327 14.537 -3.422 1.00 0.00 C ATOM 0 H VAL A 20 -3.841 15.104 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.437 13.345 -1.140 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.661 13.340 -4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.744 12.048 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.603 11.160 -3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.006 11.984 -2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.829 14.539 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.072 14.503 -2.627 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.730 15.443 -3.322 1.00 0.00 H new ATOM 311 N ARG A 21 -2.811 11.863 -2.540 1.00 0.00 N ATOM 312 CA ARG A 21 -1.965 10.622 -2.379 1.00 0.00 C ATOM 313 C ARG A 21 -1.446 10.535 -0.936 1.00 0.00 C ATOM 314 O ARG A 21 -1.615 9.525 -0.278 1.00 0.00 O ATOM 315 CB ARG A 21 -0.786 10.754 -3.358 1.00 0.00 C ATOM 316 CG ARG A 21 -1.301 10.661 -4.796 1.00 0.00 C ATOM 317 CD ARG A 21 -0.278 11.290 -5.745 1.00 0.00 C ATOM 318 NE ARG A 21 0.744 10.231 -5.968 1.00 0.00 N ATOM 319 CZ ARG A 21 1.742 10.103 -5.136 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.421 11.154 -4.765 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.062 8.924 -4.677 1.00 0.00 N ATOM 0 H ARG A 21 -2.503 12.512 -3.264 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.542 9.721 -2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.277 11.705 -3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.055 9.967 -3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.471 9.619 -5.066 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.259 11.174 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.744 11.592 -6.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.168 12.183 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 21 0.665 9.606 -6.770 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.172 12.075 -5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.201 11.054 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.532 8.102 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.842 8.824 -4.027 1.00 0.00 H new ATOM 335 N LYS A 22 -0.837 11.589 -0.427 1.00 0.00 N ATOM 336 CA LYS A 22 -0.343 11.541 0.996 1.00 0.00 C ATOM 337 C LYS A 22 -1.543 11.346 1.930 1.00 0.00 C ATOM 338 O LYS A 22 -1.483 10.572 2.866 1.00 0.00 O ATOM 339 CB LYS A 22 0.346 12.885 1.283 1.00 0.00 C ATOM 340 CG LYS A 22 1.498 12.669 2.266 1.00 0.00 C ATOM 341 CD LYS A 22 2.773 12.328 1.493 1.00 0.00 C ATOM 342 CE LYS A 22 3.773 11.648 2.432 1.00 0.00 C ATOM 343 NZ LYS A 22 4.076 12.668 3.476 1.00 0.00 N ATOM 0 H LYS A 22 -0.663 12.463 -0.923 1.00 0.00 H new ATOM 0 HA LYS A 22 0.356 10.719 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.721 13.318 0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.372 13.592 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.652 13.567 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.253 11.863 2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.539 11.670 0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.210 13.234 1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.350 10.746 2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.675 11.349 1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.973 12.429 3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.156 13.605 3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.311 12.682 4.180 1.00 0.00 H new ATOM 357 N THR A 23 -2.655 12.021 1.668 1.00 0.00 N ATOM 358 CA THR A 23 -3.871 11.828 2.543 1.00 0.00 C ATOM 359 C THR A 23 -4.210 10.328 2.586 1.00 0.00 C ATOM 360 O THR A 23 -4.487 9.779 3.635 1.00 0.00 O ATOM 361 CB THR A 23 -5.018 12.623 1.890 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.669 14.000 1.847 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.303 12.449 2.701 1.00 0.00 C ATOM 0 H THR A 23 -2.770 12.684 0.901 1.00 0.00 H new ATOM 0 HA THR A 23 -3.704 12.174 3.563 1.00 0.00 H new ATOM 0 HB THR A 23 -5.182 12.252 0.878 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.999 14.146 1.147 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.108 13.014 2.232 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.572 11.393 2.734 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.145 12.815 3.715 1.00 0.00 H new ATOM 371 N HIS A 24 -4.153 9.655 1.450 1.00 0.00 N ATOM 372 CA HIS A 24 -4.433 8.178 1.448 1.00 0.00 C ATOM 373 C HIS A 24 -3.380 7.462 2.318 1.00 0.00 C ATOM 374 O HIS A 24 -3.685 6.497 2.992 1.00 0.00 O ATOM 375 CB HIS A 24 -4.317 7.710 -0.019 1.00 0.00 C ATOM 376 CG HIS A 24 -4.525 6.219 -0.090 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.780 5.645 -0.220 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.642 5.174 -0.008 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.614 4.308 -0.205 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.326 3.969 -0.076 1.00 0.00 N ATOM 0 H HIS A 24 -3.928 10.059 0.541 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.421 7.953 1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.058 8.221 -0.634 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.337 7.970 -0.418 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.666 6.143 -0.310 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.572 5.274 0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.422 3.596 -0.287 1.00 0.00 H new ATOM 388 N CYS A 25 -2.141 7.923 2.306 1.00 0.00 N ATOM 389 CA CYS A 25 -1.085 7.257 3.130 1.00 0.00 C ATOM 390 C CYS A 25 -0.854 8.029 4.438 1.00 0.00 C ATOM 391 O CYS A 25 0.275 8.250 4.835 1.00 0.00 O ATOM 392 CB CYS A 25 0.176 7.296 2.265 1.00 0.00 C ATOM 393 SG CYS A 25 1.305 5.977 2.776 1.00 0.00 S ATOM 0 H CYS A 25 -1.825 8.726 1.763 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.366 6.241 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.088 7.176 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.666 8.265 2.362 1.00 0.00 H new ATOM 0 HG CYS A 25 2.375 6.011 2.038 1.00 0.00 H new ATOM 399 N SER A 26 -1.906 8.437 5.117 1.00 0.00 N ATOM 400 CA SER A 26 -1.724 9.185 6.396 1.00 0.00 C ATOM 401 C SER A 26 -2.310 8.381 7.567 1.00 0.00 C ATOM 402 O SER A 26 -2.900 8.943 8.470 1.00 0.00 O ATOM 403 CB SER A 26 -2.492 10.493 6.206 1.00 0.00 C ATOM 404 OG SER A 26 -1.579 11.527 5.865 1.00 0.00 O ATOM 0 H SER A 26 -2.875 8.283 4.838 1.00 0.00 H new ATOM 0 HA SER A 26 -0.673 9.361 6.625 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.240 10.379 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.026 10.751 7.120 1.00 0.00 H new ATOM 0 HG SER A 26 -1.356 11.465 4.913 1.00 0.00 H new ATOM 410 N GLY A 27 -2.159 7.070 7.562 1.00 0.00 N ATOM 411 CA GLY A 27 -2.714 6.252 8.676 1.00 0.00 C ATOM 412 C GLY A 27 -1.762 5.094 8.994 1.00 0.00 C ATOM 413 O GLY A 27 -1.397 4.334 8.118 1.00 0.00 O ATOM 0 H GLY A 27 -1.677 6.542 6.834 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.854 6.873 9.561 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.695 5.864 8.401 1.00 0.00 H new ATOM 417 N ARG A 28 -1.368 4.937 10.243 1.00 0.00 N ATOM 418 CA ARG A 28 -0.448 3.792 10.597 1.00 0.00 C ATOM 419 C ARG A 28 -1.054 2.450 10.125 1.00 0.00 C ATOM 420 O ARG A 28 -0.331 1.517 9.832 1.00 0.00 O ATOM 421 CB ARG A 28 -0.311 3.804 12.129 1.00 0.00 C ATOM 422 CG ARG A 28 0.624 2.678 12.580 1.00 0.00 C ATOM 423 CD ARG A 28 0.652 2.621 14.111 1.00 0.00 C ATOM 424 NE ARG A 28 0.646 1.168 14.446 1.00 0.00 N ATOM 425 CZ ARG A 28 1.554 0.681 15.246 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.813 0.722 14.906 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.203 0.154 16.387 1.00 0.00 N ATOM 0 H ARG A 28 -1.637 5.539 11.021 1.00 0.00 H new ATOM 0 HA ARG A 28 0.522 3.901 10.111 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.079 4.766 12.460 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.291 3.681 12.591 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.284 1.724 12.176 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.629 2.848 12.193 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.540 3.113 14.508 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.212 3.128 14.540 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.067 0.556 14.050 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.087 1.135 14.015 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.523 0.341 15.532 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.219 0.123 16.653 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.913 -0.227 17.013 1.00 0.00 H new ATOM 441 N LYS A 29 -2.372 2.343 10.045 1.00 0.00 N ATOM 442 CA LYS A 29 -2.988 1.046 9.587 1.00 0.00 C ATOM 443 C LYS A 29 -2.529 0.696 8.160 1.00 0.00 C ATOM 444 O LYS A 29 -2.413 -0.468 7.825 1.00 0.00 O ATOM 445 CB LYS A 29 -4.513 1.245 9.613 1.00 0.00 C ATOM 446 CG LYS A 29 -5.207 -0.119 9.613 1.00 0.00 C ATOM 447 CD LYS A 29 -6.469 -0.052 10.475 1.00 0.00 C ATOM 448 CE LYS A 29 -6.102 -0.301 11.939 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.373 -0.115 12.691 1.00 0.00 N ATOM 0 H LYS A 29 -3.034 3.085 10.273 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.682 0.227 10.238 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.801 1.811 10.499 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.829 1.826 8.746 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.465 -0.407 8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.531 -0.882 9.998 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.943 0.924 10.369 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.192 -0.796 10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.703 -1.305 12.081 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.337 0.397 12.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.202 -0.270 13.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.726 0.852 12.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.080 -0.797 12.351 1.00 0.00 H new ATOM 463 N HIS A 30 -2.278 1.679 7.305 1.00 0.00 N ATOM 464 CA HIS A 30 -1.837 1.352 5.890 1.00 0.00 C ATOM 465 C HIS A 30 -0.675 0.340 5.896 1.00 0.00 C ATOM 466 O HIS A 30 -0.613 -0.532 5.049 1.00 0.00 O ATOM 467 CB HIS A 30 -1.374 2.670 5.248 1.00 0.00 C ATOM 468 CG HIS A 30 -1.439 2.537 3.751 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.307 2.380 2.967 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.500 2.514 2.883 1.00 0.00 C ATOM 471 CE1 HIS A 30 -0.713 2.267 1.688 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.043 2.342 1.579 1.00 0.00 N ATOM 0 H HIS A 30 -2.357 2.673 7.519 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.660 0.905 5.332 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.007 3.493 5.580 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.356 2.904 5.561 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.657 2.355 3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.537 2.614 3.168 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.044 2.132 0.851 1.00 0.00 H new ATOM 480 N LYS A 31 0.239 0.436 6.845 1.00 0.00 N ATOM 481 CA LYS A 31 1.377 -0.553 6.878 1.00 0.00 C ATOM 482 C LYS A 31 0.813 -1.966 7.079 1.00 0.00 C ATOM 483 O LYS A 31 1.053 -2.849 6.277 1.00 0.00 O ATOM 484 CB LYS A 31 2.276 -0.164 8.063 1.00 0.00 C ATOM 485 CG LYS A 31 3.663 -0.783 7.880 1.00 0.00 C ATOM 486 CD LYS A 31 4.608 -0.244 8.956 1.00 0.00 C ATOM 487 CE LYS A 31 5.880 -1.093 8.993 1.00 0.00 C ATOM 488 NZ LYS A 31 6.897 -0.234 9.660 1.00 0.00 N ATOM 0 H LYS A 31 0.248 1.140 7.583 1.00 0.00 H new ATOM 0 HA LYS A 31 1.945 -0.540 5.948 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.357 0.921 8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.833 -0.509 8.997 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.600 -1.869 7.947 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.051 -0.547 6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.859 0.796 8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.117 -0.264 9.929 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.721 -2.019 9.546 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.197 -1.373 7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.799 -0.748 9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.033 0.636 9.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.571 0.011 10.617 1.00 0.00 H new ATOM 502 N GLU A 32 0.041 -2.186 8.128 1.00 0.00 N ATOM 503 CA GLU A 32 -0.553 -3.556 8.337 1.00 0.00 C ATOM 504 C GLU A 32 -1.428 -3.918 7.125 1.00 0.00 C ATOM 505 O GLU A 32 -1.432 -5.048 6.674 1.00 0.00 O ATOM 506 CB GLU A 32 -1.413 -3.483 9.609 1.00 0.00 C ATOM 507 CG GLU A 32 -1.493 -4.868 10.252 1.00 0.00 C ATOM 508 CD GLU A 32 -1.799 -4.722 11.743 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.863 -4.744 12.526 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.965 -4.591 12.079 1.00 0.00 O ATOM 0 H GLU A 32 -0.200 -1.491 8.835 1.00 0.00 H new ATOM 0 HA GLU A 32 0.221 -4.316 8.442 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.983 -2.769 10.311 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.413 -3.126 9.364 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.268 -5.461 9.767 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.552 -5.400 10.114 1.00 0.00 H new ATOM 517 N ASN A 33 -2.163 -2.961 6.581 1.00 0.00 N ATOM 518 CA ASN A 33 -3.024 -3.266 5.379 1.00 0.00 C ATOM 519 C ASN A 33 -2.163 -3.855 4.246 1.00 0.00 C ATOM 520 O ASN A 33 -2.598 -4.740 3.535 1.00 0.00 O ATOM 521 CB ASN A 33 -3.642 -1.930 4.930 1.00 0.00 C ATOM 522 CG ASN A 33 -4.855 -1.604 5.810 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.458 -2.492 6.379 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.245 -0.359 5.950 1.00 0.00 N ATOM 0 H ASN A 33 -2.203 -1.997 6.912 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.796 -3.995 5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.902 -1.133 5.003 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.944 -1.990 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.052 -0.140 6.535 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.742 0.390 5.474 1.00 0.00 H new ATOM 531 N VAL A 34 -0.941 -3.377 4.070 1.00 0.00 N ATOM 532 CA VAL A 34 -0.071 -3.939 2.969 1.00 0.00 C ATOM 533 C VAL A 34 0.075 -5.467 3.133 1.00 0.00 C ATOM 534 O VAL A 34 0.129 -6.188 2.152 1.00 0.00 O ATOM 535 CB VAL A 34 1.297 -3.235 3.088 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.307 -3.844 2.099 1.00 0.00 C ATOM 537 CG2 VAL A 34 1.112 -1.747 2.773 1.00 0.00 C ATOM 0 H VAL A 34 -0.516 -2.637 4.629 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.508 -3.765 1.986 1.00 0.00 H new ATOM 0 HB VAL A 34 1.681 -3.365 4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.265 -3.334 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.435 -4.904 2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.936 -3.725 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.071 -1.236 2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.725 -1.635 1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.408 -1.310 3.481 1.00 0.00 H new ATOM 547 N LYS A 35 0.130 -5.975 4.352 1.00 0.00 N ATOM 548 CA LYS A 35 0.261 -7.471 4.535 1.00 0.00 C ATOM 549 C LYS A 35 -0.847 -8.193 3.754 1.00 0.00 C ATOM 550 O LYS A 35 -0.602 -9.195 3.111 1.00 0.00 O ATOM 551 CB LYS A 35 0.117 -7.752 6.040 1.00 0.00 C ATOM 552 CG LYS A 35 0.636 -9.156 6.351 1.00 0.00 C ATOM 553 CD LYS A 35 0.487 -9.434 7.848 1.00 0.00 C ATOM 554 CE LYS A 35 1.632 -10.335 8.317 1.00 0.00 C ATOM 555 NZ LYS A 35 1.305 -10.668 9.731 1.00 0.00 N ATOM 0 H LYS A 35 0.091 -5.431 5.214 1.00 0.00 H new ATOM 0 HA LYS A 35 1.221 -7.829 4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.675 -7.012 6.614 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.928 -7.665 6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.081 -9.897 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.682 -9.242 6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.496 -8.497 8.405 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.472 -9.914 8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.702 -11.235 7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.592 -9.824 8.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.045 -11.284 10.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.251 -9.793 10.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.389 -11.160 9.769 1.00 0.00 H new ATOM 569 N ASP A 36 -2.060 -7.678 3.787 1.00 0.00 N ATOM 570 CA ASP A 36 -3.170 -8.342 3.014 1.00 0.00 C ATOM 571 C ASP A 36 -2.813 -8.414 1.516 1.00 0.00 C ATOM 572 O ASP A 36 -3.249 -9.315 0.824 1.00 0.00 O ATOM 573 CB ASP A 36 -4.427 -7.478 3.214 1.00 0.00 C ATOM 574 CG ASP A 36 -5.622 -8.151 2.536 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.138 -9.102 3.098 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.001 -7.702 1.467 1.00 0.00 O ATOM 0 H ASP A 36 -2.327 -6.841 4.306 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.331 -9.361 3.365 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.625 -7.347 4.278 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.269 -6.485 2.794 1.00 0.00 H new ATOM 581 N TYR A 37 -2.027 -7.479 1.000 1.00 0.00 N ATOM 582 CA TYR A 37 -1.671 -7.535 -0.463 1.00 0.00 C ATOM 583 C TYR A 37 -0.709 -8.703 -0.734 1.00 0.00 C ATOM 584 O TYR A 37 -0.957 -9.518 -1.604 1.00 0.00 O ATOM 585 CB TYR A 37 -0.992 -6.200 -0.806 1.00 0.00 C ATOM 586 CG TYR A 37 -0.721 -6.140 -2.291 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.783 -5.988 -3.191 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.592 -6.238 -2.767 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.531 -5.932 -4.567 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.844 -6.183 -4.143 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.218 -6.031 -5.043 1.00 0.00 C ATOM 592 OH TYR A 37 0.031 -5.976 -6.399 1.00 0.00 O ATOM 0 H TYR A 37 -1.627 -6.698 1.519 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.560 -7.691 -1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.630 -5.368 -0.508 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.059 -6.101 -0.251 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.796 -5.914 -2.824 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.411 -6.356 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.349 -5.812 -5.261 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.857 -6.258 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 37 0.994 -6.059 -6.558 1.00 0.00 H new ATOM 602 N TYR A 38 0.387 -8.800 -0.003 1.00 0.00 N ATOM 603 CA TYR A 38 1.343 -9.933 -0.246 1.00 0.00 C ATOM 604 C TYR A 38 1.144 -11.069 0.782 1.00 0.00 C ATOM 605 O TYR A 38 2.085 -11.743 1.147 1.00 0.00 O ATOM 606 CB TYR A 38 2.768 -9.331 -0.186 1.00 0.00 C ATOM 607 CG TYR A 38 3.164 -8.924 1.224 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.803 -9.843 2.070 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.914 -7.622 1.677 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.184 -9.460 3.361 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.293 -7.242 2.968 1.00 0.00 C ATOM 612 CZ TYR A 38 3.927 -8.161 3.811 1.00 0.00 C ATOM 613 OH TYR A 38 4.303 -7.785 5.085 1.00 0.00 O ATOM 0 H TYR A 38 0.655 -8.153 0.739 1.00 0.00 H new ATOM 0 HA TYR A 38 1.168 -10.391 -1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.484 -10.060 -0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.820 -8.461 -0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.001 -10.847 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.427 -6.910 1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.677 -10.168 4.010 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.096 -6.238 3.315 1.00 0.00 H new ATOM 0 HH TYR A 38 4.052 -6.850 5.238 1.00 0.00 H new ATOM 623 N GLN A 39 -0.075 -11.311 1.231 1.00 0.00 N ATOM 624 CA GLN A 39 -0.294 -12.430 2.216 1.00 0.00 C ATOM 625 C GLN A 39 -0.339 -13.780 1.483 1.00 0.00 C ATOM 626 O GLN A 39 0.164 -14.771 1.978 1.00 0.00 O ATOM 627 CB GLN A 39 -1.640 -12.153 2.906 1.00 0.00 C ATOM 628 CG GLN A 39 -1.886 -13.208 3.988 1.00 0.00 C ATOM 629 CD GLN A 39 -3.359 -13.172 4.411 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.193 -13.798 3.785 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.724 -12.465 5.452 1.00 0.00 N ATOM 0 H GLN A 39 -0.912 -10.793 0.964 1.00 0.00 H new ATOM 0 HA GLN A 39 0.516 -12.477 2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.636 -11.157 3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.447 -12.173 2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.629 -14.198 3.611 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.245 -13.018 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.028 -11.938 5.980 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.704 -12.441 5.734 1.00 0.00 H new ATOM 640 N LYS A 40 -0.935 -13.830 0.310 1.00 0.00 N ATOM 641 CA LYS A 40 -1.002 -15.122 -0.444 1.00 0.00 C ATOM 642 C LYS A 40 -0.232 -15.035 -1.778 1.00 0.00 C ATOM 643 O LYS A 40 -0.544 -15.747 -2.714 1.00 0.00 O ATOM 644 CB LYS A 40 -2.483 -15.326 -0.721 1.00 0.00 C ATOM 645 CG LYS A 40 -3.111 -16.146 0.409 1.00 0.00 C ATOM 646 CD LYS A 40 -4.604 -16.334 0.135 1.00 0.00 C ATOM 647 CE LYS A 40 -4.797 -17.425 -0.920 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.127 -18.021 -0.616 1.00 0.00 N ATOM 0 H LYS A 40 -1.375 -13.035 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.554 -15.939 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.983 -14.361 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.617 -15.839 -1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.620 -17.116 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.967 -15.640 1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.122 -16.607 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.042 -15.398 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.771 -17.009 -1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.007 -18.173 -0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.332 -18.779 -1.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.119 -18.414 0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.860 -17.287 -0.684 1.00 0.00 H new ATOM 662 N TRP A 41 0.764 -14.177 -1.883 1.00 0.00 N ATOM 663 CA TRP A 41 1.531 -14.072 -3.182 1.00 0.00 C ATOM 664 C TRP A 41 2.098 -15.448 -3.578 1.00 0.00 C ATOM 665 O TRP A 41 2.034 -15.835 -4.729 1.00 0.00 O ATOM 666 CB TRP A 41 2.681 -13.069 -2.936 1.00 0.00 C ATOM 667 CG TRP A 41 3.515 -12.881 -4.177 1.00 0.00 C ATOM 668 CD1 TRP A 41 3.148 -13.204 -5.445 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.855 -12.315 -4.280 1.00 0.00 C ATOM 670 NE1 TRP A 41 4.178 -12.881 -6.308 1.00 0.00 N ATOM 671 CE2 TRP A 41 5.252 -12.328 -5.639 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.758 -11.801 -3.332 1.00 0.00 C ATOM 673 CZ2 TRP A 41 6.498 -11.848 -6.042 1.00 0.00 C ATOM 674 CZ3 TRP A 41 7.013 -11.315 -3.735 1.00 0.00 C ATOM 675 CH2 TRP A 41 7.382 -11.339 -5.087 1.00 0.00 C ATOM 0 H TRP A 41 1.078 -13.553 -1.140 1.00 0.00 H new ATOM 0 HA TRP A 41 0.886 -13.737 -3.994 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.269 -12.110 -2.622 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.311 -13.427 -2.122 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.204 -13.642 -5.732 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.148 -13.033 -7.316 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.485 -11.780 -2.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.778 -11.870 -7.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.698 -10.921 -2.999 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.349 -10.964 -5.390 1.00 0.00 H new ATOM 686 N MET A 42 2.649 -16.190 -2.639 1.00 0.00 N ATOM 687 CA MET A 42 3.208 -17.536 -2.980 1.00 0.00 C ATOM 688 C MET A 42 3.168 -18.469 -1.756 1.00 0.00 C ATOM 689 O MET A 42 4.077 -19.246 -1.536 1.00 0.00 O ATOM 690 CB MET A 42 4.655 -17.275 -3.415 1.00 0.00 C ATOM 691 CG MET A 42 5.425 -16.580 -2.286 1.00 0.00 C ATOM 692 SD MET A 42 7.028 -16.015 -2.908 1.00 0.00 S ATOM 693 CE MET A 42 6.396 -14.863 -4.152 1.00 0.00 C ATOM 0 H MET A 42 2.734 -15.920 -1.659 1.00 0.00 H new ATOM 0 HA MET A 42 2.631 -18.027 -3.764 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.141 -18.216 -3.672 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.668 -16.654 -4.311 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.851 -15.734 -1.907 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.568 -17.267 -1.452 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.088 -14.027 -4.259 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.298 -15.377 -5.108 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.421 -14.489 -3.840 1.00 0.00 H new ATOM 703 N GLU A 43 2.116 -18.407 -0.957 1.00 0.00 N ATOM 704 CA GLU A 43 2.018 -19.297 0.249 1.00 0.00 C ATOM 705 C GLU A 43 3.294 -19.206 1.106 1.00 0.00 C ATOM 706 O GLU A 43 3.765 -20.203 1.622 1.00 0.00 O ATOM 707 CB GLU A 43 1.847 -20.712 -0.310 1.00 0.00 C ATOM 708 CG GLU A 43 1.011 -21.547 0.662 1.00 0.00 C ATOM 709 CD GLU A 43 1.939 -22.291 1.625 1.00 0.00 C ATOM 710 OE1 GLU A 43 2.426 -23.345 1.251 1.00 0.00 O ATOM 711 OE2 GLU A 43 2.146 -21.793 2.719 1.00 0.00 O ATOM 0 H GLU A 43 1.325 -17.778 -1.092 1.00 0.00 H new ATOM 0 HA GLU A 43 1.190 -19.008 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.360 -20.673 -1.284 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.822 -21.176 -0.459 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.331 -20.903 1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.396 -22.258 0.111 1.00 0.00 H new ATOM 718 N GLU A 44 3.858 -18.025 1.264 1.00 0.00 N ATOM 719 CA GLU A 44 5.097 -17.892 2.088 1.00 0.00 C ATOM 720 C GLU A 44 5.088 -16.558 2.854 1.00 0.00 C ATOM 721 O GLU A 44 4.065 -15.907 2.953 1.00 0.00 O ATOM 722 CB GLU A 44 6.247 -17.926 1.080 1.00 0.00 C ATOM 723 CG GLU A 44 7.406 -18.750 1.648 1.00 0.00 C ATOM 724 CD GLU A 44 7.308 -20.189 1.139 1.00 0.00 C ATOM 725 OE1 GLU A 44 7.147 -21.078 1.960 1.00 0.00 O ATOM 726 OE2 GLU A 44 7.396 -20.378 -0.063 1.00 0.00 O ATOM 0 H GLU A 44 3.512 -17.156 0.858 1.00 0.00 H new ATOM 0 HA GLU A 44 5.184 -18.683 2.833 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.907 -18.359 0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.582 -16.912 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.358 -18.312 1.349 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.376 -18.736 2.738 1.00 0.00 H new ATOM 733 N GLN A 45 6.216 -16.145 3.397 1.00 0.00 N ATOM 734 CA GLN A 45 6.257 -14.857 4.151 1.00 0.00 C ATOM 735 C GLN A 45 7.207 -13.866 3.460 1.00 0.00 C ATOM 736 O GLN A 45 8.367 -14.166 3.245 1.00 0.00 O ATOM 737 CB GLN A 45 6.783 -15.227 5.539 1.00 0.00 C ATOM 738 CG GLN A 45 6.053 -14.402 6.601 1.00 0.00 C ATOM 739 CD GLN A 45 6.385 -14.953 7.994 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.541 -15.120 8.328 1.00 0.00 O ATOM 741 NE2 GLN A 45 5.417 -15.247 8.828 1.00 0.00 N ATOM 0 H GLN A 45 7.103 -16.646 3.347 1.00 0.00 H new ATOM 0 HA GLN A 45 5.280 -14.376 4.200 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.633 -16.291 5.724 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.856 -15.042 5.594 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.350 -13.356 6.532 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.977 -14.440 6.430 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.445 -15.108 8.551 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.636 -15.615 9.754 1.00 0.00 H new ATOM 750 N ALA A 46 6.730 -12.689 3.108 1.00 0.00 N ATOM 751 CA ALA A 46 7.615 -11.693 2.431 1.00 0.00 C ATOM 752 C ALA A 46 7.515 -10.329 3.132 1.00 0.00 C ATOM 753 O ALA A 46 6.835 -9.437 2.658 1.00 0.00 O ATOM 754 CB ALA A 46 7.085 -11.602 1.000 1.00 0.00 C ATOM 0 H ALA A 46 5.770 -12.381 3.262 1.00 0.00 H new ATOM 0 HA ALA A 46 8.664 -11.986 2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.684 -10.888 0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.146 -12.582 0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.047 -11.271 1.017 1.00 0.00 H new ATOM 760 N GLN A 47 8.188 -10.151 4.253 1.00 0.00 N ATOM 761 CA GLN A 47 8.123 -8.834 4.961 1.00 0.00 C ATOM 762 C GLN A 47 9.466 -8.091 4.840 1.00 0.00 C ATOM 763 O GLN A 47 9.887 -7.416 5.761 1.00 0.00 O ATOM 764 CB GLN A 47 7.825 -9.173 6.425 1.00 0.00 C ATOM 765 CG GLN A 47 6.843 -8.148 6.998 1.00 0.00 C ATOM 766 CD GLN A 47 6.154 -8.735 8.236 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.698 -9.603 8.888 1.00 0.00 O ATOM 768 NE2 GLN A 47 4.972 -8.297 8.596 1.00 0.00 N ATOM 0 H GLN A 47 8.773 -10.857 4.700 1.00 0.00 H new ATOM 0 HA GLN A 47 7.362 -8.181 4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.404 -10.176 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.748 -9.171 7.005 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.371 -7.232 7.263 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.099 -7.882 6.247 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.511 -7.568 8.052 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.514 -8.685 9.420 1.00 0.00 H new ATOM 777 N SER A 48 10.139 -8.200 3.712 1.00 0.00 N ATOM 778 CA SER A 48 11.445 -7.491 3.542 1.00 0.00 C ATOM 779 C SER A 48 11.317 -6.419 2.446 1.00 0.00 C ATOM 780 O SER A 48 11.599 -5.259 2.677 1.00 0.00 O ATOM 781 CB SER A 48 12.440 -8.574 3.125 1.00 0.00 C ATOM 782 OG SER A 48 13.688 -7.969 2.810 1.00 0.00 O ATOM 0 H SER A 48 9.837 -8.749 2.907 1.00 0.00 H new ATOM 0 HA SER A 48 11.764 -6.984 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.566 -9.297 3.930 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.060 -9.121 2.262 1.00 0.00 H new ATOM 0 HG SER A 48 14.329 -8.661 2.544 1.00 0.00 H new ATOM 788 N LEU A 49 10.887 -6.794 1.255 1.00 0.00 N ATOM 789 CA LEU A 49 10.741 -5.770 0.157 1.00 0.00 C ATOM 790 C LEU A 49 9.760 -4.645 0.559 1.00 0.00 C ATOM 791 O LEU A 49 9.825 -3.557 0.016 1.00 0.00 O ATOM 792 CB LEU A 49 10.227 -6.517 -1.093 1.00 0.00 C ATOM 793 CG LEU A 49 8.839 -7.128 -0.825 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.886 -6.767 -1.970 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.953 -8.655 -0.727 1.00 0.00 C ATOM 0 H LEU A 49 10.635 -7.748 0.998 1.00 0.00 H new ATOM 0 HA LEU A 49 11.700 -5.291 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 49 10.171 -5.830 -1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.930 -7.303 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 49 8.452 -6.731 0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.905 -7.201 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.796 -5.683 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.279 -7.160 -2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.968 -9.082 -0.537 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.346 -9.051 -1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.626 -8.918 0.089 1.00 0.00 H new ATOM 807 N ILE A 50 8.857 -4.877 1.502 1.00 0.00 N ATOM 808 CA ILE A 50 7.906 -3.778 1.902 1.00 0.00 C ATOM 809 C ILE A 50 8.698 -2.628 2.548 1.00 0.00 C ATOM 810 O ILE A 50 8.558 -1.482 2.163 1.00 0.00 O ATOM 811 CB ILE A 50 6.917 -4.396 2.917 1.00 0.00 C ATOM 812 CG1 ILE A 50 6.092 -5.500 2.234 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.972 -3.317 3.463 1.00 0.00 C ATOM 814 CD1 ILE A 50 5.284 -4.922 1.065 1.00 0.00 C ATOM 0 H ILE A 50 8.742 -5.760 1.999 1.00 0.00 H new ATOM 0 HA ILE A 50 7.370 -3.374 1.043 1.00 0.00 H new ATOM 0 HB ILE A 50 7.485 -4.823 3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.755 -6.286 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.418 -5.959 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.281 -3.766 4.177 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.554 -2.541 3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.409 -2.876 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.706 -5.717 0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.607 -4.153 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.964 -4.485 0.334 1.00 0.00 H new ATOM 826 N ASP A 51 9.532 -2.921 3.529 1.00 0.00 N ATOM 827 CA ASP A 51 10.328 -1.823 4.191 1.00 0.00 C ATOM 828 C ASP A 51 11.152 -1.050 3.143 1.00 0.00 C ATOM 829 O ASP A 51 11.272 0.159 3.218 1.00 0.00 O ATOM 830 CB ASP A 51 11.269 -2.504 5.197 1.00 0.00 C ATOM 831 CG ASP A 51 10.571 -2.618 6.553 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.842 -1.793 7.409 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.777 -3.532 6.713 1.00 0.00 O ATOM 0 H ASP A 51 9.695 -3.859 3.896 1.00 0.00 H new ATOM 0 HA ASP A 51 9.668 -1.110 4.685 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.549 -3.494 4.836 1.00 0.00 H new ATOM 0 HB3 ASP A 51 12.189 -1.929 5.297 1.00 0.00 H new ATOM 838 N LYS A 52 11.719 -1.734 2.168 1.00 0.00 N ATOM 839 CA LYS A 52 12.533 -1.008 1.126 1.00 0.00 C ATOM 840 C LYS A 52 11.647 -0.029 0.335 1.00 0.00 C ATOM 841 O LYS A 52 12.090 1.042 -0.033 1.00 0.00 O ATOM 842 CB LYS A 52 13.103 -2.080 0.183 1.00 0.00 C ATOM 843 CG LYS A 52 14.412 -1.580 -0.431 1.00 0.00 C ATOM 844 CD LYS A 52 15.594 -2.093 0.394 1.00 0.00 C ATOM 845 CE LYS A 52 16.857 -1.315 0.019 1.00 0.00 C ATOM 846 NZ LYS A 52 17.972 -2.286 0.201 1.00 0.00 N ATOM 0 H LYS A 52 11.656 -2.745 2.048 1.00 0.00 H new ATOM 0 HA LYS A 52 13.329 -0.428 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.277 -3.006 0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.384 -2.306 -0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.497 -1.925 -1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.420 -0.490 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.386 -1.977 1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.743 -3.157 0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.809 -0.956 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.986 -0.440 0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.874 -1.827 -0.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.996 -2.605 1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.825 -3.105 -0.423 1.00 0.00 H new ATOM 860 N THR A 53 10.402 -0.378 0.071 1.00 0.00 N ATOM 861 CA THR A 53 9.513 0.562 -0.698 1.00 0.00 C ATOM 862 C THR A 53 8.766 1.495 0.269 1.00 0.00 C ATOM 863 O THR A 53 8.593 2.665 -0.015 1.00 0.00 O ATOM 864 CB THR A 53 8.522 -0.318 -1.474 1.00 0.00 C ATOM 865 OG1 THR A 53 9.241 -1.222 -2.301 1.00 0.00 O ATOM 866 CG2 THR A 53 7.624 0.565 -2.344 1.00 0.00 C ATOM 0 H THR A 53 9.970 -1.259 0.350 1.00 0.00 H new ATOM 0 HA THR A 53 10.090 1.192 -1.375 1.00 0.00 H new ATOM 0 HB THR A 53 7.906 -0.878 -0.770 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.610 -1.785 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.921 -0.061 -2.894 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.072 1.259 -1.710 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.238 1.126 -3.048 1.00 0.00 H new ATOM 874 N THR A 54 8.325 0.997 1.409 1.00 0.00 N ATOM 875 CA THR A 54 7.595 1.894 2.378 1.00 0.00 C ATOM 876 C THR A 54 8.560 2.938 2.967 1.00 0.00 C ATOM 877 O THR A 54 8.179 4.070 3.197 1.00 0.00 O ATOM 878 CB THR A 54 7.046 0.991 3.496 1.00 0.00 C ATOM 879 OG1 THR A 54 8.118 0.270 4.087 1.00 0.00 O ATOM 880 CG2 THR A 54 6.026 0.009 2.915 1.00 0.00 C ATOM 0 H THR A 54 8.435 0.028 1.707 1.00 0.00 H new ATOM 0 HA THR A 54 6.789 2.432 1.879 1.00 0.00 H new ATOM 0 HB THR A 54 6.559 1.607 4.252 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.334 -0.509 3.532 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.640 -0.628 3.711 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.203 0.564 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.507 -0.609 2.157 1.00 0.00 H new ATOM 888 N ALA A 55 9.807 2.576 3.211 1.00 0.00 N ATOM 889 CA ALA A 55 10.774 3.574 3.782 1.00 0.00 C ATOM 890 C ALA A 55 11.509 4.305 2.649 1.00 0.00 C ATOM 891 O ALA A 55 11.670 5.510 2.688 1.00 0.00 O ATOM 892 CB ALA A 55 11.767 2.772 4.634 1.00 0.00 C ATOM 0 H ALA A 55 10.189 1.646 3.041 1.00 0.00 H new ATOM 0 HA ALA A 55 10.262 4.329 4.379 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.497 3.450 5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.229 2.251 5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.281 2.045 4.006 1.00 0.00 H new ATOM 898 N ALA A 56 11.954 3.591 1.632 1.00 0.00 N ATOM 899 CA ALA A 56 12.672 4.268 0.499 1.00 0.00 C ATOM 900 C ALA A 56 11.695 4.575 -0.649 1.00 0.00 C ATOM 901 O ALA A 56 11.929 4.204 -1.784 1.00 0.00 O ATOM 902 CB ALA A 56 13.744 3.286 0.033 1.00 0.00 C ATOM 0 H ALA A 56 11.851 2.580 1.540 1.00 0.00 H new ATOM 0 HA ALA A 56 13.108 5.216 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 56 14.303 3.723 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 56 14.424 3.071 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 56 13.271 2.361 -0.298 1.00 0.00 H new ATOM 908 N PHE A 57 10.607 5.252 -0.365 1.00 0.00 N ATOM 909 CA PHE A 57 9.624 5.583 -1.454 1.00 0.00 C ATOM 910 C PHE A 57 9.957 6.951 -2.068 1.00 0.00 C ATOM 911 O PHE A 57 10.187 7.057 -3.259 1.00 0.00 O ATOM 912 CB PHE A 57 8.240 5.617 -0.790 1.00 0.00 C ATOM 913 CG PHE A 57 7.179 5.344 -1.827 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.896 6.303 -2.808 1.00 0.00 C ATOM 915 CD2 PHE A 57 6.477 4.131 -1.811 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.912 6.050 -3.771 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.493 3.880 -2.774 1.00 0.00 C ATOM 918 CZ PHE A 57 5.210 4.839 -3.755 1.00 0.00 C ATOM 0 H PHE A 57 10.356 5.588 0.565 1.00 0.00 H new ATOM 0 HA PHE A 57 9.657 4.847 -2.258 1.00 0.00 H new ATOM 0 HB2 PHE A 57 8.187 4.873 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 57 8.070 6.589 -0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 57 7.437 7.238 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.695 3.390 -1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.694 6.790 -4.527 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.951 2.946 -2.761 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.451 4.644 -4.498 1.00 0.00 H new ATOM 928 N GLN A 58 9.988 8.002 -1.271 1.00 0.00 N ATOM 929 CA GLN A 58 10.307 9.353 -1.829 1.00 0.00 C ATOM 930 C GLN A 58 10.986 10.231 -0.762 1.00 0.00 C ATOM 931 O GLN A 58 12.089 10.707 -0.963 1.00 0.00 O ATOM 932 CB GLN A 58 8.955 9.945 -2.233 1.00 0.00 C ATOM 933 CG GLN A 58 9.181 11.247 -3.004 1.00 0.00 C ATOM 934 CD GLN A 58 8.054 11.437 -4.028 1.00 0.00 C ATOM 935 OE1 GLN A 58 8.306 11.485 -5.216 1.00 0.00 O ATOM 936 NE2 GLN A 58 6.812 11.546 -3.623 1.00 0.00 N ATOM 0 H GLN A 58 9.807 7.978 -0.267 1.00 0.00 H new ATOM 0 HA GLN A 58 10.996 9.296 -2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 58 8.404 9.235 -2.850 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.349 10.134 -1.347 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.206 12.091 -2.314 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.146 11.220 -3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.595 11.506 -2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.063 11.670 -4.304 1.00 0.00 H new ATOM 945 N GLN A 59 10.344 10.451 0.367 1.00 0.00 N ATOM 946 CA GLN A 59 10.966 11.297 1.429 1.00 0.00 C ATOM 947 C GLN A 59 10.941 10.558 2.779 1.00 0.00 C ATOM 948 O GLN A 59 10.239 10.954 3.692 1.00 0.00 O ATOM 949 CB GLN A 59 10.102 12.558 1.485 1.00 0.00 C ATOM 950 CG GLN A 59 10.756 13.585 2.411 1.00 0.00 C ATOM 951 CD GLN A 59 10.070 14.945 2.232 1.00 0.00 C ATOM 952 OE1 GLN A 59 10.509 15.755 1.439 1.00 0.00 O ATOM 953 NE2 GLN A 59 9.003 15.237 2.936 1.00 0.00 N ATOM 0 H GLN A 59 9.421 10.081 0.593 1.00 0.00 H new ATOM 0 HA GLN A 59 12.010 11.529 1.217 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.986 12.976 0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 59 9.103 12.312 1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 59 10.675 13.259 3.448 1.00 0.00 H new ATOM 0 HG3 GLN A 59 11.819 13.669 2.185 1.00 0.00 H new ATOM 0 HE21 GLN A 59 8.631 14.561 3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 59 8.545 16.141 2.817 1.00 0.00 H new ATOM 962 N GLY A 60 11.699 9.489 2.915 1.00 0.00 N ATOM 963 CA GLY A 60 11.709 8.737 4.204 1.00 0.00 C ATOM 964 C GLY A 60 13.155 8.579 4.694 1.00 0.00 C ATOM 965 O GLY A 60 13.657 7.477 4.799 1.00 0.00 O ATOM 0 H GLY A 60 12.307 9.111 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.117 9.266 4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.250 7.757 4.069 1.00 0.00 H new ATOM 969 N LYS A 61 13.835 9.670 4.999 1.00 0.00 N ATOM 970 CA LYS A 61 15.253 9.577 5.483 1.00 0.00 C ATOM 971 C LYS A 61 16.108 8.763 4.503 1.00 0.00 C ATOM 972 O LYS A 61 15.813 8.797 3.320 1.00 0.00 O ATOM 973 CB LYS A 61 15.176 8.874 6.843 1.00 0.00 C ATOM 974 CG LYS A 61 16.165 9.522 7.814 1.00 0.00 C ATOM 975 CD LYS A 61 17.580 9.033 7.504 1.00 0.00 C ATOM 976 CE LYS A 61 18.508 9.387 8.668 1.00 0.00 C ATOM 977 NZ LYS A 61 18.591 10.874 8.658 1.00 0.00 N ATOM 978 OXT LYS A 61 17.040 8.119 4.955 1.00 0.00 O ATOM 0 H LYS A 61 13.465 10.618 4.932 1.00 0.00 H new ATOM 0 HA LYS A 61 15.717 10.560 5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 61 14.164 8.941 7.241 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.404 7.814 6.729 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.117 10.608 7.728 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.899 9.272 8.841 1.00 0.00 H new ATOM 0 HD2 LYS A 61 17.577 7.955 7.342 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.942 9.492 6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 61 18.111 9.020 9.615 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.492 8.936 8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 19.421 11.179 9.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 18.681 11.210 7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 17.730 11.273 9.083 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.318 2.248 0.037 1.00 0.00 ZN