USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 292 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 18 LYS NZ :NH3+ 149:sc= 0.235 (180deg=0) USER MOD Set 1.2: A 23 GLN : amide:sc= 0.241 K(o=0.48,f=-1.6) USER MOD Single : A 1 THR N :NH3+ 139:sc= 0.0297 (180deg=-0.211) USER MOD Single : A 1 THR OG1 : rot -114:sc= 0.329 USER MOD Single : A 4 ASN : amide:sc= -1.65! C(o=-1.7!,f=-6.3!) USER MOD Single : A 6 LYS NZ :NH3+ -142:sc= -0.159 (180deg=-1.38!) USER MOD Single : A 8 THR OG1 : rot -39:sc= 0.105 USER MOD Single : A 9 SER OG : rot 180:sc= -1.84! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.36 K(o=-1.4,f=-0.15) USER MOD Single : A 20 GLN : amide:sc= -0.18 K(o=-0.18,f=-0.88) USER MOD Single : A 24 SER OG : rot 180:sc=0.000953 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.249) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.307 K(o=-0.31,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.177) USER MOD Single : A 35 LYS NZ :NH3+ -148:sc= -0.0678 (180deg=-1.29) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.329 X(o=-0.33,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.768 -2.059 7.261 1.00 0.00 N ATOM 2 CA THR A 1 1.523 -1.613 6.576 1.00 0.00 C ATOM 3 C THR A 1 1.722 -0.198 6.028 1.00 0.00 C ATOM 4 O THR A 1 2.383 0.625 6.631 1.00 0.00 O ATOM 5 CB THR A 1 0.361 -1.612 7.573 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.863 -1.439 6.872 1.00 0.00 O ATOM 7 CG2 THR A 1 0.547 -0.467 8.571 1.00 0.00 C ATOM 0 H1 THR A 1 2.521 -2.565 8.135 1.00 0.00 H new ATOM 0 H2 THR A 1 3.302 -2.693 6.633 1.00 0.00 H new ATOM 0 H3 THR A 1 3.352 -1.231 7.494 1.00 0.00 H new ATOM 0 HA THR A 1 1.298 -2.295 5.756 1.00 0.00 H new ATOM 0 HB THR A 1 0.340 -2.560 8.110 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.262 -0.578 7.118 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.280 -0.465 9.281 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.486 -0.601 9.108 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.567 0.482 8.036 1.00 0.00 H new ATOM 17 N ILE A 2 1.155 0.092 4.890 1.00 0.00 N ATOM 18 CA ILE A 2 1.311 1.453 4.305 1.00 0.00 C ATOM 19 C ILE A 2 0.451 2.445 5.094 1.00 0.00 C ATOM 20 O ILE A 2 0.847 3.567 5.336 1.00 0.00 O ATOM 21 CB ILE A 2 0.862 1.433 2.844 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.744 0.461 2.054 1.00 0.00 C ATOM 23 CG2 ILE A 2 0.988 2.836 2.248 1.00 0.00 C ATOM 24 CD1 ILE A 2 3.183 0.981 2.024 1.00 0.00 C ATOM 0 H ILE A 2 0.590 -0.555 4.340 1.00 0.00 H new ATOM 0 HA ILE A 2 2.356 1.757 4.357 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.178 1.110 2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.714 -0.528 2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.364 0.353 1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.667 2.819 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.360 3.528 2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.026 3.163 2.303 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.809 0.288 1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.206 1.960 1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.561 1.066 3.043 1.00 0.00 H new ATOM 36 N ILE A 3 -0.724 2.040 5.495 1.00 0.00 N ATOM 37 CA ILE A 3 -1.604 2.951 6.264 1.00 0.00 C ATOM 38 C ILE A 3 -1.679 2.462 7.716 1.00 0.00 C ATOM 39 O ILE A 3 -1.480 1.297 8.003 1.00 0.00 O ATOM 40 CB ILE A 3 -3.009 2.999 5.606 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.121 2.812 6.646 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.142 1.897 4.552 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.425 3.407 6.114 1.00 0.00 C ATOM 0 H ILE A 3 -1.109 1.112 5.320 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.200 3.963 6.260 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.114 3.980 5.142 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.255 1.752 6.864 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.843 3.297 7.582 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.133 1.944 4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.384 2.037 3.781 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.004 0.924 5.024 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.214 3.274 6.854 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.287 4.470 5.919 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.705 2.902 5.190 1.00 0.00 H new ATOM 55 N ASN A 4 -1.967 3.346 8.630 1.00 0.00 N ATOM 56 CA ASN A 4 -2.058 2.939 10.062 1.00 0.00 C ATOM 57 C ASN A 4 -3.524 2.939 10.500 1.00 0.00 C ATOM 58 O ASN A 4 -3.997 3.875 11.111 1.00 0.00 O ATOM 59 CB ASN A 4 -1.271 3.928 10.925 1.00 0.00 C ATOM 60 CG ASN A 4 -1.321 3.481 12.387 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.286 2.878 12.816 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.318 3.752 13.176 1.00 0.00 N ATOM 0 H ASN A 4 -2.144 4.334 8.448 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.641 1.939 10.182 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.237 3.981 10.585 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.691 4.929 10.825 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.343 3.458 14.152 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.492 4.258 12.816 1.00 0.00 H new ATOM 69 N VAL A 5 -4.246 1.894 10.192 1.00 0.00 N ATOM 70 CA VAL A 5 -5.682 1.838 10.590 1.00 0.00 C ATOM 71 C VAL A 5 -6.159 0.383 10.583 1.00 0.00 C ATOM 72 O VAL A 5 -5.665 -0.439 9.837 1.00 0.00 O ATOM 73 CB VAL A 5 -6.515 2.645 9.591 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.996 2.545 9.959 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.080 4.112 9.630 1.00 0.00 C ATOM 0 H VAL A 5 -3.904 1.079 9.683 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.798 2.255 11.590 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.362 2.246 8.588 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.588 3.120 9.247 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.308 1.501 9.931 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.149 2.942 10.962 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.673 4.686 8.919 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.231 4.510 10.633 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.025 4.186 9.366 1.00 0.00 H new ATOM 85 N LYS A 6 -7.125 0.059 11.403 1.00 0.00 N ATOM 86 CA LYS A 6 -7.638 -1.337 11.439 1.00 0.00 C ATOM 87 C LYS A 6 -8.748 -1.485 10.396 1.00 0.00 C ATOM 88 O LYS A 6 -9.290 -0.511 9.915 1.00 0.00 O ATOM 89 CB LYS A 6 -8.193 -1.637 12.829 1.00 0.00 C ATOM 90 CG LYS A 6 -9.008 -0.443 13.330 1.00 0.00 C ATOM 91 CD LYS A 6 -9.859 -0.872 14.527 1.00 0.00 C ATOM 92 CE LYS A 6 -9.471 -0.041 15.750 1.00 0.00 C ATOM 93 NZ LYS A 6 -7.999 -0.127 15.962 1.00 0.00 N ATOM 0 H LYS A 6 -7.580 0.704 12.049 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.832 -2.036 11.217 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.819 -2.528 12.796 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.376 -1.847 13.519 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.342 0.371 13.617 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.648 -0.065 12.532 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.917 -0.736 14.302 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.710 -1.932 14.732 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.768 0.998 15.606 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.998 -0.404 16.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.797 -0.169 16.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.631 -0.983 15.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.540 0.711 15.552 1.00 0.00 H new ATOM 107 N CYS A 7 -9.082 -2.692 10.028 1.00 0.00 N ATOM 108 CA CYS A 7 -10.146 -2.878 9.002 1.00 0.00 C ATOM 109 C CYS A 7 -10.799 -4.246 9.127 1.00 0.00 C ATOM 110 O CYS A 7 -10.204 -5.203 9.581 1.00 0.00 O ATOM 111 CB CYS A 7 -9.518 -2.803 7.615 1.00 0.00 C ATOM 112 SG CYS A 7 -7.987 -3.763 7.637 1.00 0.00 S ATOM 0 H CYS A 7 -8.668 -3.551 10.390 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.894 -2.099 9.151 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.204 -3.198 6.865 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.313 -1.767 7.346 1.00 0.00 H new ATOM 117 N THR A 8 -12.005 -4.348 8.659 1.00 0.00 N ATOM 118 CA THR A 8 -12.708 -5.651 8.661 1.00 0.00 C ATOM 119 C THR A 8 -12.851 -6.089 7.203 1.00 0.00 C ATOM 120 O THR A 8 -13.219 -7.208 6.904 1.00 0.00 O ATOM 121 CB THR A 8 -14.093 -5.498 9.296 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.730 -6.768 9.349 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.938 -4.537 8.458 1.00 0.00 C ATOM 0 H THR A 8 -12.541 -3.572 8.270 1.00 0.00 H new ATOM 0 HA THR A 8 -12.151 -6.390 9.237 1.00 0.00 H new ATOM 0 HB THR A 8 -13.988 -5.100 10.305 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.537 -7.266 8.527 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.923 -4.429 8.911 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.449 -3.564 8.417 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.045 -4.932 7.448 1.00 0.00 H new ATOM 131 N SER A 9 -12.549 -5.196 6.292 1.00 0.00 N ATOM 132 CA SER A 9 -12.645 -5.519 4.843 1.00 0.00 C ATOM 133 C SER A 9 -11.952 -4.404 4.055 1.00 0.00 C ATOM 134 O SER A 9 -12.098 -3.243 4.383 1.00 0.00 O ATOM 135 CB SER A 9 -14.113 -5.600 4.426 1.00 0.00 C ATOM 136 OG SER A 9 -14.731 -4.337 4.632 1.00 0.00 O ATOM 0 H SER A 9 -12.237 -4.247 6.498 1.00 0.00 H new ATOM 0 HA SER A 9 -12.168 -6.478 4.642 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.190 -5.888 3.378 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.626 -6.367 5.006 1.00 0.00 H new ATOM 0 HG SER A 9 -15.672 -4.386 4.364 1.00 0.00 H new ATOM 142 N PRO A 10 -11.222 -4.778 3.040 1.00 0.00 N ATOM 143 CA PRO A 10 -10.510 -3.803 2.201 1.00 0.00 C ATOM 144 C PRO A 10 -11.506 -2.836 1.557 1.00 0.00 C ATOM 145 O PRO A 10 -11.133 -1.809 1.026 1.00 0.00 O ATOM 146 CB PRO A 10 -9.791 -4.647 1.142 1.00 0.00 C ATOM 147 CG PRO A 10 -10.110 -6.136 1.432 1.00 0.00 C ATOM 148 CD PRO A 10 -11.045 -6.186 2.649 1.00 0.00 C ATOM 0 HA PRO A 10 -9.810 -3.191 2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.125 -4.372 0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.716 -4.472 1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.583 -6.601 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.194 -6.692 1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.999 -6.650 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.610 -6.771 3.459 1.00 0.00 H new ATOM 156 N LYS A 11 -12.774 -3.149 1.610 1.00 0.00 N ATOM 157 CA LYS A 11 -13.789 -2.236 1.013 1.00 0.00 C ATOM 158 C LYS A 11 -13.867 -0.963 1.858 1.00 0.00 C ATOM 159 O LYS A 11 -13.894 0.137 1.343 1.00 0.00 O ATOM 160 CB LYS A 11 -15.154 -2.926 0.996 1.00 0.00 C ATOM 161 CG LYS A 11 -16.147 -2.072 0.207 1.00 0.00 C ATOM 162 CD LYS A 11 -16.725 -2.896 -0.947 1.00 0.00 C ATOM 163 CE LYS A 11 -18.025 -3.567 -0.497 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.865 -5.048 -0.554 1.00 0.00 N ATOM 0 H LYS A 11 -13.148 -3.995 2.040 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.505 -1.985 -0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.068 -3.914 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.513 -3.072 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.949 -1.730 0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.650 -1.182 -0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.914 -2.254 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.005 -3.650 -1.265 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.275 -3.256 0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.849 -3.255 -1.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.748 -5.505 -0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.646 -5.336 -1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.090 -5.338 0.075 1.00 0.00 H new ATOM 178 N GLN A 12 -13.892 -1.107 3.156 1.00 0.00 N ATOM 179 CA GLN A 12 -13.953 0.088 4.040 1.00 0.00 C ATOM 180 C GLN A 12 -12.589 0.780 4.041 1.00 0.00 C ATOM 181 O GLN A 12 -12.411 1.826 4.632 1.00 0.00 O ATOM 182 CB GLN A 12 -14.299 -0.356 5.462 1.00 0.00 C ATOM 183 CG GLN A 12 -15.449 -1.362 5.417 1.00 0.00 C ATOM 184 CD GLN A 12 -16.275 -1.251 6.700 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.432 -0.880 6.662 1.00 0.00 O ATOM 186 NE2 GLN A 12 -15.727 -1.558 7.843 1.00 0.00 N ATOM 0 H GLN A 12 -13.873 -2.004 3.641 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.714 0.779 3.678 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.427 -0.806 5.936 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.580 0.507 6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.079 -1.171 4.548 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.057 -2.374 5.310 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.756 -1.869 7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.269 -1.487 8.704 1.00 0.00 H new ATOM 195 N CYS A 13 -11.623 0.194 3.390 1.00 0.00 N ATOM 196 CA CYS A 13 -10.266 0.796 3.353 1.00 0.00 C ATOM 197 C CYS A 13 -10.170 1.797 2.201 1.00 0.00 C ATOM 198 O CYS A 13 -9.334 2.676 2.198 1.00 0.00 O ATOM 199 CB CYS A 13 -9.251 -0.321 3.135 1.00 0.00 C ATOM 200 SG CYS A 13 -9.154 -1.337 4.628 1.00 0.00 S ATOM 0 H CYS A 13 -11.719 -0.683 2.879 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.067 1.316 4.290 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.544 -0.934 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.273 0.100 2.903 1.00 0.00 H new ATOM 205 N LEU A 14 -11.007 1.656 1.215 1.00 0.00 N ATOM 206 CA LEU A 14 -10.975 2.565 0.058 1.00 0.00 C ATOM 207 C LEU A 14 -11.398 3.995 0.429 1.00 0.00 C ATOM 208 O LEU A 14 -10.756 4.939 0.014 1.00 0.00 O ATOM 209 CB LEU A 14 -11.912 2.003 -0.982 1.00 0.00 C ATOM 210 CG LEU A 14 -11.172 0.913 -1.734 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.613 -0.450 -1.217 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.481 1.035 -3.215 1.00 0.00 C ATOM 0 H LEU A 14 -11.724 0.932 1.169 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.954 2.631 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.808 1.600 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.236 2.786 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.098 1.018 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.081 -1.233 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.388 -0.526 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.686 -0.568 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.952 0.255 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.554 0.926 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.159 2.012 -3.575 1.00 0.00 H new ATOM 224 N PRO A 15 -12.468 4.133 1.179 1.00 0.00 N ATOM 225 CA PRO A 15 -12.967 5.464 1.572 1.00 0.00 C ATOM 226 C PRO A 15 -11.867 6.266 2.279 1.00 0.00 C ATOM 227 O PRO A 15 -11.570 7.375 1.880 1.00 0.00 O ATOM 228 CB PRO A 15 -14.153 5.186 2.505 1.00 0.00 C ATOM 229 CG PRO A 15 -14.375 3.651 2.530 1.00 0.00 C ATOM 230 CD PRO A 15 -13.259 2.999 1.697 1.00 0.00 C ATOM 0 HA PRO A 15 -13.269 6.064 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.948 5.560 3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.048 5.697 2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.354 3.279 3.554 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.353 3.400 2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.647 2.334 2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.670 2.399 0.885 1.00 0.00 H new ATOM 238 N PRO A 16 -11.282 5.687 3.296 1.00 0.00 N ATOM 239 CA PRO A 16 -10.200 6.348 4.047 1.00 0.00 C ATOM 240 C PRO A 16 -9.000 6.546 3.123 1.00 0.00 C ATOM 241 O PRO A 16 -8.373 7.587 3.098 1.00 0.00 O ATOM 242 CB PRO A 16 -9.848 5.369 5.173 1.00 0.00 C ATOM 243 CG PRO A 16 -10.743 4.115 5.005 1.00 0.00 C ATOM 244 CD PRO A 16 -11.643 4.342 3.781 1.00 0.00 C ATOM 0 HA PRO A 16 -10.487 7.325 4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.794 5.095 5.126 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.015 5.830 6.147 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.130 3.224 4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.346 3.954 5.898 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.469 3.585 3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.698 4.288 4.050 1.00 0.00 H new ATOM 252 N CYS A 17 -8.689 5.538 2.361 1.00 0.00 N ATOM 253 CA CYS A 17 -7.541 5.616 1.417 1.00 0.00 C ATOM 254 C CYS A 17 -7.923 6.475 0.209 1.00 0.00 C ATOM 255 O CYS A 17 -7.104 6.772 -0.637 1.00 0.00 O ATOM 256 CB CYS A 17 -7.196 4.206 0.936 1.00 0.00 C ATOM 257 SG CYS A 17 -5.565 4.219 0.155 1.00 0.00 S ATOM 0 H CYS A 17 -9.189 4.649 2.352 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.684 6.061 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.203 3.511 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.948 3.858 0.228 1.00 0.00 H new ATOM 262 N LYS A 18 -9.164 6.866 0.119 1.00 0.00 N ATOM 263 CA LYS A 18 -9.603 7.697 -1.036 1.00 0.00 C ATOM 264 C LYS A 18 -9.633 9.170 -0.621 1.00 0.00 C ATOM 265 O LYS A 18 -9.783 10.054 -1.440 1.00 0.00 O ATOM 266 CB LYS A 18 -10.998 7.246 -1.475 1.00 0.00 C ATOM 267 CG LYS A 18 -11.621 8.290 -2.404 1.00 0.00 C ATOM 268 CD LYS A 18 -12.686 7.624 -3.282 1.00 0.00 C ATOM 269 CE LYS A 18 -13.564 6.704 -2.426 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.997 7.070 -2.611 1.00 0.00 N ATOM 0 H LYS A 18 -9.894 6.645 0.797 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.907 7.577 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.934 6.285 -1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.633 7.100 -0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.068 9.093 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.851 8.742 -3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.301 8.384 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.209 7.050 -4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.404 5.664 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.287 6.794 -1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.589 6.221 -2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.270 7.775 -1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.133 7.469 -3.562 1.00 0.00 H new ATOM 284 N ALA A 19 -9.484 9.438 0.647 1.00 0.00 N ATOM 285 CA ALA A 19 -9.495 10.851 1.119 1.00 0.00 C ATOM 286 C ALA A 19 -8.054 11.344 1.272 1.00 0.00 C ATOM 287 O ALA A 19 -7.802 12.391 1.834 1.00 0.00 O ATOM 288 CB ALA A 19 -10.210 10.931 2.468 1.00 0.00 C ATOM 0 H ALA A 19 -9.355 8.738 1.378 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.018 11.475 0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.219 11.964 2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.235 10.576 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.687 10.309 3.194 1.00 0.00 H new ATOM 294 N GLN A 20 -7.106 10.595 0.775 1.00 0.00 N ATOM 295 CA GLN A 20 -5.682 11.016 0.892 1.00 0.00 C ATOM 296 C GLN A 20 -5.102 11.251 -0.505 1.00 0.00 C ATOM 297 O GLN A 20 -4.633 12.327 -0.820 1.00 0.00 O ATOM 298 CB GLN A 20 -4.882 9.917 1.596 1.00 0.00 C ATOM 299 CG GLN A 20 -3.623 10.520 2.219 1.00 0.00 C ATOM 300 CD GLN A 20 -3.480 10.028 3.660 1.00 0.00 C ATOM 301 OE1 GLN A 20 -4.455 9.921 4.378 1.00 0.00 O ATOM 302 NE2 GLN A 20 -2.297 9.722 4.118 1.00 0.00 N ATOM 0 H GLN A 20 -7.258 9.709 0.293 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.623 11.938 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.492 9.446 2.367 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.610 9.138 0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.745 10.236 1.638 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.680 11.608 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.478 9.811 3.516 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.191 9.393 5.078 1.00 0.00 H new ATOM 311 N PHE A 21 -5.134 10.254 -1.347 1.00 0.00 N ATOM 312 CA PHE A 21 -4.591 10.423 -2.723 1.00 0.00 C ATOM 313 C PHE A 21 -5.684 11.007 -3.614 1.00 0.00 C ATOM 314 O PHE A 21 -5.559 12.088 -4.154 1.00 0.00 O ATOM 315 CB PHE A 21 -4.182 9.060 -3.286 1.00 0.00 C ATOM 316 CG PHE A 21 -3.449 8.263 -2.235 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.172 7.523 -1.294 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.050 8.254 -2.208 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.499 6.776 -0.323 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.376 7.505 -1.237 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.100 6.766 -0.294 1.00 0.00 C ATOM 0 H PHE A 21 -5.513 9.330 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.725 11.084 -2.694 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.066 8.514 -3.616 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.546 9.195 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.252 7.529 -1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.491 8.824 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.059 6.207 0.405 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.296 7.497 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.579 6.189 0.455 1.00 0.00 H new ATOM 331 N GLY A 22 -6.757 10.285 -3.765 1.00 0.00 N ATOM 332 CA GLY A 22 -7.881 10.762 -4.615 1.00 0.00 C ATOM 333 C GLY A 22 -8.920 9.647 -4.716 1.00 0.00 C ATOM 334 O GLY A 22 -8.950 8.744 -3.904 1.00 0.00 O ATOM 0 H GLY A 22 -6.905 9.374 -3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.328 11.658 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.518 11.032 -5.607 1.00 0.00 H new ATOM 338 N GLN A 23 -9.768 9.691 -5.703 1.00 0.00 N ATOM 339 CA GLN A 23 -10.794 8.623 -5.841 1.00 0.00 C ATOM 340 C GLN A 23 -10.217 7.468 -6.664 1.00 0.00 C ATOM 341 O GLN A 23 -10.923 6.562 -7.062 1.00 0.00 O ATOM 342 CB GLN A 23 -12.026 9.188 -6.546 1.00 0.00 C ATOM 343 CG GLN A 23 -13.137 8.137 -6.558 1.00 0.00 C ATOM 344 CD GLN A 23 -14.487 8.820 -6.335 1.00 0.00 C ATOM 345 OE1 GLN A 23 -15.217 8.469 -5.428 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.853 9.789 -7.128 1.00 0.00 N ATOM 0 H GLN A 23 -9.795 10.418 -6.418 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.078 8.260 -4.853 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.369 10.088 -6.036 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.773 9.476 -7.566 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.139 7.605 -7.510 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.959 7.396 -5.779 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.241 10.084 -7.889 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.751 10.252 -6.987 1.00 0.00 H new ATOM 355 N SER A 24 -8.938 7.495 -6.927 1.00 0.00 N ATOM 356 CA SER A 24 -8.316 6.408 -7.727 1.00 0.00 C ATOM 357 C SER A 24 -7.382 5.581 -6.842 1.00 0.00 C ATOM 358 O SER A 24 -6.985 4.488 -7.195 1.00 0.00 O ATOM 359 CB SER A 24 -7.512 7.026 -8.867 1.00 0.00 C ATOM 360 OG SER A 24 -6.750 8.116 -8.366 1.00 0.00 O ATOM 0 H SER A 24 -8.297 8.227 -6.620 1.00 0.00 H new ATOM 0 HA SER A 24 -9.096 5.761 -8.128 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.853 6.279 -9.309 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.182 7.368 -9.656 1.00 0.00 H new ATOM 0 HG SER A 24 -6.231 8.515 -9.095 1.00 0.00 H new ATOM 366 N ALA A 25 -7.021 6.091 -5.696 1.00 0.00 N ATOM 367 CA ALA A 25 -6.108 5.329 -4.800 1.00 0.00 C ATOM 368 C ALA A 25 -6.630 3.901 -4.627 1.00 0.00 C ATOM 369 O ALA A 25 -7.744 3.686 -4.190 1.00 0.00 O ATOM 370 CB ALA A 25 -6.044 6.017 -3.435 1.00 0.00 C ATOM 0 H ALA A 25 -7.319 7.000 -5.343 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.112 5.298 -5.241 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.376 5.460 -2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.669 7.033 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.041 6.048 -2.996 1.00 0.00 H new ATOM 376 N GLY A 26 -5.831 2.921 -4.957 1.00 0.00 N ATOM 377 CA GLY A 26 -6.283 1.509 -4.795 1.00 0.00 C ATOM 378 C GLY A 26 -5.716 0.965 -3.489 1.00 0.00 C ATOM 379 O GLY A 26 -4.521 0.973 -3.274 1.00 0.00 O ATOM 0 H GLY A 26 -4.889 3.037 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.372 1.459 -4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.944 0.904 -5.636 1.00 0.00 H new ATOM 383 N ALA A 27 -6.556 0.511 -2.603 1.00 0.00 N ATOM 384 CA ALA A 27 -6.039 -0.003 -1.306 1.00 0.00 C ATOM 385 C ALA A 27 -6.643 -1.376 -0.988 1.00 0.00 C ATOM 386 O ALA A 27 -7.563 -1.831 -1.637 1.00 0.00 O ATOM 387 CB ALA A 27 -6.399 0.989 -0.198 1.00 0.00 C ATOM 0 H ALA A 27 -7.569 0.473 -2.719 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.956 -0.112 -1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.024 0.620 0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.948 1.957 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.482 1.097 -0.145 1.00 0.00 H new ATOM 393 N LYS A 28 -6.119 -2.034 0.015 1.00 0.00 N ATOM 394 CA LYS A 28 -6.642 -3.378 0.397 1.00 0.00 C ATOM 395 C LYS A 28 -6.425 -3.595 1.899 1.00 0.00 C ATOM 396 O LYS A 28 -5.846 -2.771 2.574 1.00 0.00 O ATOM 397 CB LYS A 28 -5.887 -4.454 -0.381 1.00 0.00 C ATOM 398 CG LYS A 28 -6.059 -4.218 -1.883 1.00 0.00 C ATOM 399 CD LYS A 28 -5.237 -5.251 -2.658 1.00 0.00 C ATOM 400 CE LYS A 28 -5.820 -5.422 -4.062 1.00 0.00 C ATOM 401 NZ LYS A 28 -5.870 -4.097 -4.745 1.00 0.00 N ATOM 0 H LYS A 28 -5.347 -1.695 0.588 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.706 -3.437 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.829 -4.432 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.262 -5.442 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.111 -4.295 -2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.735 -3.210 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.197 -4.930 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.244 -6.205 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.210 -6.117 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.821 -5.850 -4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.020 -4.237 -5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.652 -3.534 -4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.972 -3.594 -4.593 1.00 0.00 H new ATOM 415 N CYS A 29 -6.885 -4.695 2.434 1.00 0.00 N ATOM 416 CA CYS A 29 -6.700 -4.941 3.884 1.00 0.00 C ATOM 417 C CYS A 29 -6.618 -6.435 4.176 1.00 0.00 C ATOM 418 O CYS A 29 -7.519 -7.194 3.880 1.00 0.00 O ATOM 419 CB CYS A 29 -7.872 -4.308 4.652 1.00 0.00 C ATOM 420 SG CYS A 29 -8.216 -5.175 6.211 1.00 0.00 S ATOM 0 H CYS A 29 -7.379 -5.429 1.927 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.763 -4.488 4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.645 -3.263 4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.764 -4.321 4.026 1.00 0.00 H new ATOM 425 N MET A 30 -5.565 -6.842 4.816 1.00 0.00 N ATOM 426 CA MET A 30 -5.439 -8.266 5.202 1.00 0.00 C ATOM 427 C MET A 30 -6.072 -8.380 6.583 1.00 0.00 C ATOM 428 O MET A 30 -5.460 -8.020 7.565 1.00 0.00 O ATOM 429 CB MET A 30 -3.963 -8.664 5.264 1.00 0.00 C ATOM 430 CG MET A 30 -3.305 -8.387 3.910 1.00 0.00 C ATOM 431 SD MET A 30 -1.719 -9.254 3.820 1.00 0.00 S ATOM 432 CE MET A 30 -2.012 -10.101 2.248 1.00 0.00 C ATOM 0 H MET A 30 -4.783 -6.247 5.089 1.00 0.00 H new ATOM 0 HA MET A 30 -5.926 -8.924 4.482 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.456 -8.103 6.049 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.870 -9.720 5.517 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.958 -8.717 3.102 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.154 -7.315 3.780 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.142 -10.707 1.993 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.888 -10.744 2.339 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.183 -9.364 1.464 1.00 0.00 H new ATOM 442 N ASN A 31 -7.306 -8.838 6.638 1.00 0.00 N ATOM 443 CA ASN A 31 -8.067 -8.945 7.932 1.00 0.00 C ATOM 444 C ASN A 31 -7.275 -8.350 9.100 1.00 0.00 C ATOM 445 O ASN A 31 -6.869 -9.047 10.008 1.00 0.00 O ATOM 446 CB ASN A 31 -8.352 -10.420 8.224 1.00 0.00 C ATOM 447 CG ASN A 31 -9.863 -10.640 8.320 1.00 0.00 C ATOM 448 OD1 ASN A 31 -10.634 -9.915 7.723 1.00 0.00 O ATOM 449 ND2 ASN A 31 -10.323 -11.618 9.052 1.00 0.00 N ATOM 0 H ASN A 31 -7.830 -9.149 5.820 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.996 -8.385 7.828 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.932 -11.045 7.436 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.871 -10.716 9.156 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.329 -11.773 9.122 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.677 -12.227 9.554 1.00 0.00 H new ATOM 456 N GLY A 32 -7.050 -7.055 9.079 1.00 0.00 N ATOM 457 CA GLY A 32 -6.284 -6.427 10.184 1.00 0.00 C ATOM 458 C GLY A 32 -5.942 -4.959 9.870 1.00 0.00 C ATOM 459 O GLY A 32 -6.068 -4.102 10.723 1.00 0.00 O ATOM 0 H GLY A 32 -7.364 -6.418 8.347 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.865 -6.477 11.105 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.365 -6.987 10.355 1.00 0.00 H new ATOM 463 N LYS A 33 -5.497 -4.646 8.675 1.00 0.00 N ATOM 464 CA LYS A 33 -5.148 -3.227 8.375 1.00 0.00 C ATOM 465 C LYS A 33 -5.299 -2.963 6.881 1.00 0.00 C ATOM 466 O LYS A 33 -5.289 -3.872 6.077 1.00 0.00 O ATOM 467 CB LYS A 33 -3.706 -2.949 8.797 1.00 0.00 C ATOM 468 CG LYS A 33 -3.628 -2.862 10.323 1.00 0.00 C ATOM 469 CD LYS A 33 -2.203 -2.498 10.743 1.00 0.00 C ATOM 470 CE LYS A 33 -2.248 -1.589 11.972 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.069 -0.677 11.958 1.00 0.00 N ATOM 0 H LYS A 33 -5.363 -5.304 7.907 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.820 -2.571 8.928 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.051 -3.740 8.433 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.359 -2.017 8.351 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.329 -2.113 10.691 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.917 -3.815 10.767 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.637 -3.402 10.967 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.689 -1.995 9.924 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.170 -1.008 11.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.246 -2.189 12.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.994 -0.192 12.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.205 -1.230 11.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.184 0.028 11.202 1.00 0.00 H new ATOM 485 N CYS A 34 -5.449 -1.724 6.509 1.00 0.00 N ATOM 486 CA CYS A 34 -5.617 -1.392 5.070 1.00 0.00 C ATOM 487 C CYS A 34 -4.252 -1.192 4.413 1.00 0.00 C ATOM 488 O CYS A 34 -3.220 -1.285 5.047 1.00 0.00 O ATOM 489 CB CYS A 34 -6.423 -0.108 4.941 1.00 0.00 C ATOM 490 SG CYS A 34 -7.969 -0.272 5.865 1.00 0.00 S ATOM 0 H CYS A 34 -5.462 -0.925 7.142 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.137 -2.212 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.847 0.735 5.322 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.634 0.098 3.892 1.00 0.00 H new ATOM 495 N LYS A 35 -4.250 -0.923 3.139 1.00 0.00 N ATOM 496 CA LYS A 35 -2.979 -0.716 2.409 1.00 0.00 C ATOM 497 C LYS A 35 -3.232 0.299 1.304 1.00 0.00 C ATOM 498 O LYS A 35 -4.116 0.133 0.496 1.00 0.00 O ATOM 499 CB LYS A 35 -2.544 -2.035 1.789 1.00 0.00 C ATOM 500 CG LYS A 35 -1.565 -2.748 2.723 1.00 0.00 C ATOM 501 CD LYS A 35 -0.140 -2.593 2.188 1.00 0.00 C ATOM 502 CE LYS A 35 0.629 -3.899 2.398 1.00 0.00 C ATOM 503 NZ LYS A 35 0.428 -4.376 3.796 1.00 0.00 N ATOM 0 H LYS A 35 -5.090 -0.837 2.567 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.201 -0.358 3.083 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.414 -2.667 1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.074 -1.855 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.635 -2.330 3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.823 -3.804 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.164 -2.339 1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.365 -1.775 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.284 -4.654 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.690 -3.743 2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.281 -4.876 4.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.248 -3.562 4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.385 -5.023 3.828 1.00 0.00 H new ATOM 517 N CYS A 36 -2.479 1.349 1.269 1.00 0.00 N ATOM 518 CA CYS A 36 -2.703 2.380 0.219 1.00 0.00 C ATOM 519 C CYS A 36 -1.643 2.291 -0.879 1.00 0.00 C ATOM 520 O CYS A 36 -0.458 2.405 -0.635 1.00 0.00 O ATOM 521 CB CYS A 36 -2.677 3.768 0.853 1.00 0.00 C ATOM 522 SG CYS A 36 -4.256 4.062 1.687 1.00 0.00 S ATOM 0 H CYS A 36 -1.717 1.544 1.918 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.677 2.201 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.855 3.842 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.507 4.528 0.090 1.00 0.00 H new ATOM 527 N TYR A 37 -2.081 2.099 -2.093 1.00 0.00 N ATOM 528 CA TYR A 37 -1.148 2.010 -3.236 1.00 0.00 C ATOM 529 C TYR A 37 -1.445 3.162 -4.205 1.00 0.00 C ATOM 530 O TYR A 37 -2.376 3.083 -4.988 1.00 0.00 O ATOM 531 CB TYR A 37 -1.377 0.679 -3.945 1.00 0.00 C ATOM 532 CG TYR A 37 -0.764 -0.439 -3.137 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.580 -0.367 -2.750 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.539 -1.545 -2.772 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.148 -1.403 -1.999 1.00 0.00 C ATOM 536 CE2 TYR A 37 -0.971 -2.582 -2.021 1.00 0.00 C ATOM 537 CZ TYR A 37 0.373 -2.511 -1.635 1.00 0.00 C ATOM 538 OH TYR A 37 0.932 -3.531 -0.894 1.00 0.00 O ATOM 0 H TYR A 37 -3.066 1.999 -2.339 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.115 2.075 -2.894 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.445 0.504 -4.075 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.935 0.706 -4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.178 0.487 -3.031 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.576 -1.599 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.184 -1.348 -1.700 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.569 -3.436 -1.740 1.00 0.00 H new ATOM 0 HH TYR A 37 0.257 -4.222 -0.727 1.00 0.00 H new ATOM 548 N PRO A 38 -0.654 4.203 -4.119 1.00 0.00 N ATOM 549 CA PRO A 38 -0.824 5.388 -4.979 1.00 0.00 C ATOM 550 C PRO A 38 -0.710 4.996 -6.454 1.00 0.00 C ATOM 551 O PRO A 38 -0.165 3.963 -6.793 1.00 0.00 O ATOM 552 CB PRO A 38 0.317 6.332 -4.578 1.00 0.00 C ATOM 553 CG PRO A 38 1.114 5.651 -3.436 1.00 0.00 C ATOM 554 CD PRO A 38 0.464 4.285 -3.164 1.00 0.00 C ATOM 0 HA PRO A 38 -1.802 5.854 -4.854 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.966 6.531 -5.431 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.079 7.292 -4.248 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.159 5.528 -3.720 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.098 6.268 -2.538 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.174 3.472 -3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.111 4.213 -2.135 1.00 0.00 H new ATOM 562 N HIS A 39 -1.223 5.812 -7.334 1.00 0.00 N ATOM 563 CA HIS A 39 -1.148 5.489 -8.786 1.00 0.00 C ATOM 564 C HIS A 39 -0.960 6.779 -9.586 1.00 0.00 C ATOM 565 O HIS A 39 -1.458 6.840 -10.699 1.00 0.00 O ATOM 566 CB HIS A 39 -2.444 4.803 -9.219 1.00 0.00 C ATOM 567 CG HIS A 39 -2.120 3.594 -10.053 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.829 3.277 -11.202 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.168 2.613 -9.917 1.00 0.00 C ATOM 570 CE1 HIS A 39 -2.297 2.149 -11.707 1.00 0.00 C ATOM 571 NE2 HIS A 39 -1.282 1.702 -10.963 1.00 0.00 N ATOM 572 OXT HIS A 39 -0.323 7.684 -9.075 1.00 0.00 O ATOM 0 H HIS A 39 -1.691 6.690 -7.109 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.305 4.823 -8.970 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.022 4.509 -8.343 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.061 5.497 -9.790 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.442 2.557 -9.120 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.648 1.664 -12.606 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.713 0.872 -11.126 1.00 0.00 H new TER 580 HIS A 39