USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= -0.731 K(o=-1.1,f=-6.4!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 141:sc= -0.388 (180deg=-1.57!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0557 K(o=0.056,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ -129:sc= -0.0049 (180deg=-0.245) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 159:sc= -0.0964 (180deg=-1.31) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0464 K(o=-0.046,f=-1.5) USER MOD Single : A 34 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=-0.05) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00388 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.766 -7.558 2.022 1.00 0.00 N ATOM 11 CA VAL A 2 3.845 -7.796 0.913 1.00 0.00 C ATOM 12 C VAL A 2 4.174 -6.753 -0.127 1.00 0.00 C ATOM 13 O VAL A 2 3.703 -5.632 -0.007 1.00 0.00 O ATOM 14 CB VAL A 2 2.368 -7.708 1.395 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.366 -7.723 0.207 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.056 -8.882 2.365 1.00 0.00 C ATOM 0 HA VAL A 2 3.956 -8.797 0.496 1.00 0.00 H new ATOM 0 HB VAL A 2 2.248 -6.758 1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.347 -7.660 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.562 -6.872 -0.445 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.485 -8.648 -0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.020 -8.813 2.698 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.209 -9.830 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.719 -8.827 3.228 1.00 0.00 H new ATOM 26 N ILE A 3 4.984 -7.112 -1.151 1.00 0.00 N ATOM 27 CA ILE A 3 5.248 -6.186 -2.246 1.00 0.00 C ATOM 28 C ILE A 3 4.142 -6.393 -3.244 1.00 0.00 C ATOM 29 O ILE A 3 3.752 -7.536 -3.439 1.00 0.00 O ATOM 30 CB ILE A 3 6.638 -6.445 -2.905 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.768 -6.360 -1.830 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.860 -5.454 -4.083 1.00 0.00 C ATOM 33 CD1 ILE A 3 9.183 -6.696 -2.373 1.00 0.00 C ATOM 0 H ILE A 3 5.450 -8.016 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 3 5.276 -5.160 -1.880 1.00 0.00 H new ATOM 0 HB ILE A 3 6.667 -7.452 -3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.781 -5.354 -1.410 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.531 -7.043 -1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.833 -5.641 -4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.078 -5.594 -4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.825 -4.431 -3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.911 -6.614 -1.566 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.190 -7.712 -2.767 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.443 -5.997 -3.168 1.00 0.00 H new ATOM 45 N ILE A 4 3.637 -5.309 -3.891 1.00 0.00 N ATOM 46 CA ILE A 4 2.639 -5.467 -4.951 1.00 0.00 C ATOM 47 C ILE A 4 3.020 -4.539 -6.096 1.00 0.00 C ATOM 48 O ILE A 4 3.288 -3.373 -5.853 1.00 0.00 O ATOM 49 CB ILE A 4 1.173 -5.281 -4.442 1.00 0.00 C ATOM 50 CG1 ILE A 4 1.045 -3.994 -3.572 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.698 -6.562 -3.678 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.416 -3.583 -3.240 1.00 0.00 C ATOM 0 H ILE A 4 3.904 -4.344 -3.695 1.00 0.00 H new ATOM 0 HA ILE A 4 2.647 -6.494 -5.316 1.00 0.00 H new ATOM 0 HB ILE A 4 0.515 -5.148 -5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.587 -4.146 -2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.532 -3.169 -4.092 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.325 -6.419 -3.329 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.736 -7.421 -4.349 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.352 -6.740 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.410 -2.678 -2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.960 -3.395 -4.165 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.904 -4.387 -2.689 1.00 0.00 H new ATOM 64 N ASN A 5 3.079 -5.049 -7.348 1.00 0.00 N ATOM 65 CA ASN A 5 3.621 -4.270 -8.465 1.00 0.00 C ATOM 66 C ASN A 5 2.469 -3.669 -9.230 1.00 0.00 C ATOM 67 O ASN A 5 2.122 -4.197 -10.276 1.00 0.00 O ATOM 68 CB ASN A 5 4.521 -5.170 -9.363 1.00 0.00 C ATOM 69 CG ASN A 5 5.704 -5.717 -8.595 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.631 -5.820 -7.381 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.814 -6.081 -9.272 1.00 0.00 N ATOM 0 H ASN A 5 2.760 -5.985 -7.600 1.00 0.00 H new ATOM 0 HA ASN A 5 4.254 -3.461 -8.099 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.930 -5.996 -9.759 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.876 -4.593 -10.217 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.619 -6.453 -8.769 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.847 -5.984 -10.287 1.00 0.00 H new ATOM 78 N VAL A 6 1.868 -2.572 -8.711 1.00 0.00 N ATOM 79 CA VAL A 6 0.724 -1.949 -9.379 1.00 0.00 C ATOM 80 C VAL A 6 1.037 -0.496 -9.661 1.00 0.00 C ATOM 81 O VAL A 6 1.679 0.116 -8.823 1.00 0.00 O ATOM 82 CB VAL A 6 -0.534 -2.077 -8.474 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.778 -1.417 -9.132 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.818 -3.572 -8.156 1.00 0.00 C ATOM 0 H VAL A 6 2.157 -2.114 -7.847 1.00 0.00 H new ATOM 0 HA VAL A 6 0.525 -2.452 -10.325 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.332 -1.548 -7.543 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.639 -1.525 -8.472 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.581 -0.358 -9.301 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.987 -1.904 -10.084 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.701 -3.648 -7.522 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.991 -4.115 -9.085 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.039 -4.003 -7.638 1.00 0.00 H new ATOM 94 N LYS A 7 0.595 0.072 -10.813 1.00 0.00 N ATOM 95 CA LYS A 7 0.844 1.486 -11.096 1.00 0.00 C ATOM 96 C LYS A 7 0.194 2.329 -10.009 1.00 0.00 C ATOM 97 O LYS A 7 -0.932 2.755 -10.206 1.00 0.00 O ATOM 98 CB LYS A 7 0.328 1.926 -12.505 1.00 0.00 C ATOM 99 CG LYS A 7 -1.128 1.478 -12.849 1.00 0.00 C ATOM 100 CD LYS A 7 -1.905 2.533 -13.689 1.00 0.00 C ATOM 101 CE LYS A 7 -1.269 2.865 -15.067 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.341 1.717 -15.996 1.00 0.00 N ATOM 0 H LYS A 7 0.077 -0.425 -11.538 1.00 0.00 H new ATOM 0 HA LYS A 7 1.923 1.638 -11.104 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.382 3.013 -12.571 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.003 1.527 -13.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.093 0.538 -13.399 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.672 1.286 -11.924 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.921 2.172 -13.851 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.983 3.453 -13.109 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.781 3.721 -15.507 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.227 3.154 -14.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.907 1.978 -16.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.831 0.908 -15.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.336 1.457 -16.150 1.00 0.00 H new ATOM 116 N CYS A 8 0.857 2.607 -8.863 1.00 0.00 N ATOM 117 CA CYS A 8 0.195 3.414 -7.836 1.00 0.00 C ATOM 118 C CYS A 8 0.331 4.858 -8.216 1.00 0.00 C ATOM 119 O CYS A 8 1.276 5.169 -8.926 1.00 0.00 O ATOM 120 CB CYS A 8 0.786 3.297 -6.408 1.00 0.00 C ATOM 121 SG CYS A 8 2.341 4.229 -6.167 1.00 0.00 S ATOM 0 H CYS A 8 1.803 2.298 -8.640 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.829 3.041 -7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.047 3.652 -5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.967 2.245 -6.186 1.00 0.00 H new ATOM 126 N LYS A 9 -0.568 5.736 -7.709 1.00 0.00 N ATOM 127 CA LYS A 9 -0.354 7.173 -7.837 1.00 0.00 C ATOM 128 C LYS A 9 -0.365 7.832 -6.481 1.00 0.00 C ATOM 129 O LYS A 9 0.529 8.629 -6.220 1.00 0.00 O ATOM 130 CB LYS A 9 -1.430 7.796 -8.763 1.00 0.00 C ATOM 131 CG LYS A 9 -1.070 9.266 -9.127 1.00 0.00 C ATOM 132 CD LYS A 9 -2.086 9.935 -10.095 1.00 0.00 C ATOM 133 CE LYS A 9 -3.465 10.210 -9.441 1.00 0.00 C ATOM 134 NZ LYS A 9 -4.301 11.008 -10.360 1.00 0.00 N ATOM 0 H LYS A 9 -1.424 5.470 -7.222 1.00 0.00 H new ATOM 0 HA LYS A 9 0.624 7.342 -8.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.518 7.203 -9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.401 7.767 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.012 9.854 -8.211 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.080 9.287 -9.582 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.669 10.875 -10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.225 9.293 -10.965 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.962 9.268 -9.207 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.332 10.743 -8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.225 11.191 -9.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.829 11.912 -10.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.439 10.484 -11.248 1.00 0.00 H new ATOM 148 N ILE A 10 -1.372 7.531 -5.613 1.00 0.00 N ATOM 149 CA ILE A 10 -1.470 8.152 -4.292 1.00 0.00 C ATOM 150 C ILE A 10 -1.347 7.104 -3.172 1.00 0.00 C ATOM 151 O ILE A 10 -2.029 6.081 -3.124 1.00 0.00 O ATOM 152 CB ILE A 10 -2.717 9.100 -4.198 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.006 8.437 -4.768 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.443 10.463 -4.925 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.338 9.075 -4.279 1.00 0.00 C ATOM 0 H ILE A 10 -2.116 6.864 -5.818 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.616 8.813 -4.140 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.886 9.292 -3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.973 8.488 -5.856 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.005 7.381 -4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.323 11.101 -4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.591 10.959 -4.459 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.224 10.277 -5.976 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.180 8.548 -4.728 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.400 9.000 -3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.368 10.124 -4.573 1.00 0.00 H new ATOM 167 N SER A 11 -0.430 7.364 -2.212 1.00 0.00 N ATOM 168 CA SER A 11 -0.229 6.430 -1.108 1.00 0.00 C ATOM 169 C SER A 11 -1.552 6.205 -0.427 1.00 0.00 C ATOM 170 O SER A 11 -1.753 5.100 0.051 1.00 0.00 O ATOM 171 CB SER A 11 0.790 6.967 -0.069 1.00 0.00 C ATOM 172 OG SER A 11 0.308 8.225 0.433 1.00 0.00 O ATOM 0 H SER A 11 0.163 8.194 -2.188 1.00 0.00 H new ATOM 0 HA SER A 11 0.171 5.501 -1.515 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.910 6.254 0.747 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.770 7.093 -0.529 1.00 0.00 H new ATOM 0 HG SER A 11 0.941 8.578 1.093 1.00 0.00 H new ATOM 178 N ARG A 12 -2.478 7.189 -0.376 1.00 0.00 N ATOM 179 CA ARG A 12 -3.781 6.916 0.232 1.00 0.00 C ATOM 180 C ARG A 12 -4.525 5.824 -0.517 1.00 0.00 C ATOM 181 O ARG A 12 -5.135 4.998 0.144 1.00 0.00 O ATOM 182 CB ARG A 12 -4.647 8.209 0.295 1.00 0.00 C ATOM 183 CG ARG A 12 -6.048 8.018 0.950 1.00 0.00 C ATOM 184 CD ARG A 12 -5.993 7.733 2.479 1.00 0.00 C ATOM 185 NE ARG A 12 -7.291 7.338 3.026 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.511 7.144 4.305 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.612 7.297 5.248 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.723 6.768 4.619 1.00 0.00 N ATOM 0 H ARG A 12 -2.349 8.136 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.599 6.567 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.101 8.970 0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.782 8.590 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.644 8.914 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.561 7.194 0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.267 6.943 2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.640 8.624 2.998 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.067 7.206 2.378 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.664 7.586 5.007 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.861 7.127 6.222 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.424 6.644 3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.968 6.598 5.595 1.00 0.00 H new ATOM 202 N GLN A 13 -4.515 5.773 -1.870 1.00 0.00 N ATOM 203 CA GLN A 13 -5.303 4.750 -2.568 1.00 0.00 C ATOM 204 C GLN A 13 -4.726 3.366 -2.389 1.00 0.00 C ATOM 205 O GLN A 13 -5.498 2.437 -2.566 1.00 0.00 O ATOM 206 CB GLN A 13 -5.596 4.972 -4.081 1.00 0.00 C ATOM 207 CG GLN A 13 -4.426 4.532 -5.010 1.00 0.00 C ATOM 208 CD GLN A 13 -4.620 5.015 -6.427 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.858 5.858 -6.874 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.630 4.498 -7.159 1.00 0.00 N ATOM 0 H GLN A 13 -3.989 6.405 -2.474 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.267 4.852 -2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.494 4.419 -4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.808 6.028 -4.251 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.486 4.922 -4.619 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.347 3.445 -5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.247 3.795 -6.752 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.776 4.810 -8.119 1.00 0.00 H new ATOM 219 N CYS A 14 -3.421 3.190 -2.065 1.00 0.00 N ATOM 220 CA CYS A 14 -2.982 1.851 -1.616 1.00 0.00 C ATOM 221 C CYS A 14 -3.205 1.609 -0.129 1.00 0.00 C ATOM 222 O CYS A 14 -3.221 0.462 0.299 1.00 0.00 O ATOM 223 CB CYS A 14 -1.492 1.567 -1.889 1.00 0.00 C ATOM 224 SG CYS A 14 -1.126 1.508 -3.660 1.00 0.00 S ATOM 0 H CYS A 14 -2.697 3.908 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.606 1.181 -2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.884 2.340 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.214 0.619 -1.430 1.00 0.00 H new ATOM 229 N LEU A 15 -3.366 2.668 0.698 1.00 0.00 N ATOM 230 CA LEU A 15 -3.643 2.483 2.116 1.00 0.00 C ATOM 231 C LEU A 15 -5.041 1.917 2.243 1.00 0.00 C ATOM 232 O LEU A 15 -5.203 1.048 3.083 1.00 0.00 O ATOM 233 CB LEU A 15 -3.411 3.817 2.884 1.00 0.00 C ATOM 234 CG LEU A 15 -3.864 3.839 4.369 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.284 2.673 5.218 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.447 5.187 5.021 1.00 0.00 C ATOM 0 H LEU A 15 -3.307 3.642 0.400 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.960 1.770 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.348 4.054 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.934 4.613 2.354 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.947 3.719 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.644 2.755 6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.605 1.721 4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.195 2.724 5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.766 5.201 6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.364 5.295 4.971 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.919 6.011 4.486 1.00 0.00 H new ATOM 248 N GLU A 16 -6.075 2.319 1.464 1.00 0.00 N ATOM 249 CA GLU A 16 -7.386 1.677 1.645 1.00 0.00 C ATOM 250 C GLU A 16 -7.307 0.154 1.556 1.00 0.00 C ATOM 251 O GLU A 16 -7.661 -0.469 2.542 1.00 0.00 O ATOM 252 CB GLU A 16 -8.560 2.200 0.763 1.00 0.00 C ATOM 253 CG GLU A 16 -9.074 3.612 1.164 1.00 0.00 C ATOM 254 CD GLU A 16 -8.041 4.684 0.934 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.970 5.205 -0.211 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.300 5.017 1.898 1.00 0.00 O ATOM 0 H GLU A 16 -6.030 3.042 0.746 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.644 1.982 2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.236 2.225 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.388 1.493 0.822 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.971 3.846 0.590 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.361 3.607 2.216 1.00 0.00 H new ATOM 263 N PRO A 17 -6.882 -0.543 0.473 1.00 0.00 N ATOM 264 CA PRO A 17 -6.907 -2.002 0.497 1.00 0.00 C ATOM 265 C PRO A 17 -5.943 -2.564 1.520 1.00 0.00 C ATOM 266 O PRO A 17 -6.226 -3.635 2.033 1.00 0.00 O ATOM 267 CB PRO A 17 -6.513 -2.328 -0.966 1.00 0.00 C ATOM 268 CG PRO A 17 -5.681 -1.105 -1.413 1.00 0.00 C ATOM 269 CD PRO A 17 -6.412 0.088 -0.748 1.00 0.00 C ATOM 0 HA PRO A 17 -7.859 -2.440 0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.933 -3.249 -1.027 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.393 -2.463 -1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.646 -1.179 -1.079 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.659 -1.009 -2.499 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.744 0.927 -0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.230 0.468 -1.361 1.00 0.00 H new ATOM 277 N CYS A 18 -4.816 -1.892 1.853 1.00 0.00 N ATOM 278 CA CYS A 18 -3.910 -2.466 2.853 1.00 0.00 C ATOM 279 C CYS A 18 -4.559 -2.492 4.225 1.00 0.00 C ATOM 280 O CYS A 18 -4.495 -3.517 4.886 1.00 0.00 O ATOM 281 CB CYS A 18 -2.519 -1.771 2.821 1.00 0.00 C ATOM 282 SG CYS A 18 -1.712 -2.191 1.237 1.00 0.00 S ATOM 0 H CYS A 18 -4.528 -0.995 1.461 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.718 -3.508 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.631 -0.691 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.908 -2.104 3.660 1.00 0.00 H new ATOM 287 N LYS A 19 -5.213 -1.425 4.735 1.00 0.00 N ATOM 288 CA LYS A 19 -5.895 -1.552 6.027 1.00 0.00 C ATOM 289 C LYS A 19 -6.994 -2.585 5.889 1.00 0.00 C ATOM 290 O LYS A 19 -7.237 -3.317 6.836 1.00 0.00 O ATOM 291 CB LYS A 19 -6.396 -0.191 6.610 1.00 0.00 C ATOM 292 CG LYS A 19 -7.713 0.361 5.989 1.00 0.00 C ATOM 293 CD LYS A 19 -8.997 -0.201 6.669 1.00 0.00 C ATOM 294 CE LYS A 19 -10.308 0.199 5.940 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.429 -0.481 4.632 1.00 0.00 N ATOM 0 H LYS A 19 -5.279 -0.509 4.291 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.174 -1.893 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.542 -0.308 7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.611 0.553 6.474 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.715 1.448 6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.736 0.117 4.927 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.931 -1.288 6.711 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.039 0.155 7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.165 -0.055 6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.329 1.279 5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.634 0.222 3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.537 -0.967 4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.201 -1.176 4.672 1.00 0.00 H new ATOM 309 N LYS A 20 -7.672 -2.656 4.716 1.00 0.00 N ATOM 310 CA LYS A 20 -8.813 -3.563 4.565 1.00 0.00 C ATOM 311 C LYS A 20 -8.388 -4.987 4.849 1.00 0.00 C ATOM 312 O LYS A 20 -9.064 -5.669 5.603 1.00 0.00 O ATOM 313 CB LYS A 20 -9.428 -3.462 3.137 1.00 0.00 C ATOM 314 CG LYS A 20 -10.883 -3.997 3.050 1.00 0.00 C ATOM 315 CD LYS A 20 -11.420 -3.867 1.596 1.00 0.00 C ATOM 316 CE LYS A 20 -12.928 -4.219 1.469 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.809 -3.217 2.105 1.00 0.00 N ATOM 0 H LYS A 20 -7.448 -2.107 3.886 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.577 -3.267 5.284 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.413 -2.420 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.802 -4.019 2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.913 -5.040 3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.524 -3.440 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.260 -2.847 1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.844 -4.522 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.188 -4.306 0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.108 -5.194 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.802 -3.504 1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.584 -3.150 3.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.662 -2.291 1.656 1.00 0.00 H new ATOM 331 N ALA A 21 -7.265 -5.449 4.253 1.00 0.00 N ATOM 332 CA ALA A 21 -6.814 -6.819 4.496 1.00 0.00 C ATOM 333 C ALA A 21 -6.410 -6.980 5.946 1.00 0.00 C ATOM 334 O ALA A 21 -6.847 -7.930 6.578 1.00 0.00 O ATOM 335 CB ALA A 21 -5.616 -7.190 3.581 1.00 0.00 C ATOM 0 H ALA A 21 -6.677 -4.905 3.621 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.642 -7.490 4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.305 -8.214 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.916 -7.104 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.785 -6.512 3.777 1.00 0.00 H new ATOM 341 N GLY A 22 -5.575 -6.054 6.473 1.00 0.00 N ATOM 342 CA GLY A 22 -5.124 -6.122 7.868 1.00 0.00 C ATOM 343 C GLY A 22 -3.634 -5.871 7.965 1.00 0.00 C ATOM 344 O GLY A 22 -2.902 -6.708 8.477 1.00 0.00 O ATOM 0 H GLY A 22 -5.206 -5.259 5.951 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.661 -5.385 8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.360 -7.102 8.284 1.00 0.00 H new ATOM 348 N MET A 23 -3.179 -4.700 7.459 1.00 0.00 N ATOM 349 CA MET A 23 -1.753 -4.409 7.390 1.00 0.00 C ATOM 350 C MET A 23 -1.423 -3.310 8.367 1.00 0.00 C ATOM 351 O MET A 23 -2.280 -2.472 8.599 1.00 0.00 O ATOM 352 CB MET A 23 -1.376 -3.982 5.951 1.00 0.00 C ATOM 353 CG MET A 23 -1.825 -5.028 4.890 1.00 0.00 C ATOM 354 SD MET A 23 -1.036 -6.647 5.108 1.00 0.00 S ATOM 355 CE MET A 23 0.552 -6.321 4.300 1.00 0.00 C ATOM 0 H MET A 23 -3.781 -3.959 7.100 1.00 0.00 H new ATOM 0 HA MET A 23 -1.182 -5.300 7.649 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.836 -3.020 5.727 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.297 -3.842 5.886 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.907 -5.148 4.942 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.594 -4.649 3.894 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.292 -7.041 4.649 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.436 -6.413 3.220 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.884 -5.312 4.545 1.00 0.00 H new ATOM 365 N ARG A 24 -0.200 -3.299 8.942 1.00 0.00 N ATOM 366 CA ARG A 24 0.148 -2.262 9.903 1.00 0.00 C ATOM 367 C ARG A 24 0.619 -1.030 9.164 1.00 0.00 C ATOM 368 O ARG A 24 0.372 0.048 9.685 1.00 0.00 O ATOM 369 CB ARG A 24 1.208 -2.786 10.906 1.00 0.00 C ATOM 370 CG ARG A 24 1.469 -1.804 12.083 1.00 0.00 C ATOM 371 CD ARG A 24 2.410 -2.404 13.170 1.00 0.00 C ATOM 372 NE ARG A 24 2.018 -1.967 14.516 1.00 0.00 N ATOM 373 CZ ARG A 24 2.247 -0.771 15.004 1.00 0.00 C ATOM 374 NH1 ARG A 24 2.856 0.197 14.365 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.818 -0.573 16.223 1.00 0.00 N ATOM 0 H ARG A 24 0.535 -3.981 8.756 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.731 -1.988 10.487 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.879 -3.745 11.306 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.143 -2.966 10.376 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.909 -0.886 11.694 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.518 -1.532 12.541 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.383 -3.492 13.117 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.438 -2.100 12.972 1.00 0.00 H new ATOM 0 HE ARG A 24 1.535 -2.639 15.112 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.192 0.048 13.414 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.994 1.100 14.819 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.343 -1.323 16.725 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.958 0.332 16.672 1.00 0.00 H new ATOM 389 N PHE A 25 1.270 -1.150 7.973 1.00 0.00 N ATOM 390 CA PHE A 25 1.668 0.047 7.220 1.00 0.00 C ATOM 391 C PHE A 25 1.182 0.002 5.786 1.00 0.00 C ATOM 392 O PHE A 25 1.006 -1.091 5.268 1.00 0.00 O ATOM 393 CB PHE A 25 3.205 0.241 7.207 1.00 0.00 C ATOM 394 CG PHE A 25 3.714 0.694 8.583 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.930 -0.241 9.599 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.976 2.047 8.836 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.516 0.149 10.808 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.505 2.448 10.066 1.00 0.00 C ATOM 399 CZ PHE A 25 4.787 1.497 11.051 1.00 0.00 C ATOM 0 H PHE A 25 1.518 -2.037 7.535 1.00 0.00 H new ATOM 0 HA PHE A 25 1.201 0.886 7.736 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.691 -0.693 6.925 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.475 0.981 6.454 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.643 -1.271 9.450 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.768 2.785 8.075 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.759 -0.593 11.554 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.696 3.494 10.256 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.212 1.803 11.995 1.00 0.00 H new ATOM 409 N GLY A 26 0.988 1.197 5.160 1.00 0.00 N ATOM 410 CA GLY A 26 0.472 1.301 3.795 1.00 0.00 C ATOM 411 C GLY A 26 1.152 2.451 3.081 1.00 0.00 C ATOM 412 O GLY A 26 0.686 3.569 3.242 1.00 0.00 O ATOM 0 H GLY A 26 1.187 2.097 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.649 0.370 3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.606 1.458 3.814 1.00 0.00 H new ATOM 416 N LYS A 27 2.251 2.210 2.322 1.00 0.00 N ATOM 417 CA LYS A 27 3.022 3.311 1.723 1.00 0.00 C ATOM 418 C LYS A 27 3.314 3.007 0.271 1.00 0.00 C ATOM 419 O LYS A 27 3.401 1.825 -0.020 1.00 0.00 O ATOM 420 CB LYS A 27 4.318 3.449 2.580 1.00 0.00 C ATOM 421 CG LYS A 27 5.425 4.374 1.990 1.00 0.00 C ATOM 422 CD LYS A 27 6.412 3.691 0.992 1.00 0.00 C ATOM 423 CE LYS A 27 7.349 2.644 1.660 1.00 0.00 C ATOM 424 NZ LYS A 27 8.400 2.178 0.734 1.00 0.00 N ATOM 0 H LYS A 27 2.612 1.278 2.117 1.00 0.00 H new ATOM 0 HA LYS A 27 2.474 4.254 1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.042 3.827 3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.741 2.455 2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.943 5.209 1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.002 4.792 2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.839 3.202 0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.021 4.458 0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.812 3.082 2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.759 1.792 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.004 1.482 1.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.959 1.737 -0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.979 2.987 0.431 1.00 0.00 H new ATOM 438 N CYS A 28 3.475 4.010 -0.639 1.00 0.00 N ATOM 439 CA CYS A 28 3.907 3.727 -2.016 1.00 0.00 C ATOM 440 C CYS A 28 5.205 4.447 -2.317 1.00 0.00 C ATOM 441 O CYS A 28 5.472 5.455 -1.683 1.00 0.00 O ATOM 442 CB CYS A 28 2.883 4.152 -3.114 1.00 0.00 C ATOM 443 SG CYS A 28 3.279 3.246 -4.661 1.00 0.00 S ATOM 0 H CYS A 28 3.313 4.997 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 28 4.014 2.643 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.867 3.926 -2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.932 5.228 -3.282 1.00 0.00 H new ATOM 448 N MET A 29 5.992 3.948 -3.301 1.00 0.00 N ATOM 449 CA MET A 29 7.039 4.747 -3.933 1.00 0.00 C ATOM 450 C MET A 29 6.567 4.918 -5.359 1.00 0.00 C ATOM 451 O MET A 29 6.104 3.924 -5.894 1.00 0.00 O ATOM 452 CB MET A 29 8.402 4.011 -3.954 1.00 0.00 C ATOM 453 CG MET A 29 9.140 4.093 -2.595 1.00 0.00 C ATOM 454 SD MET A 29 9.734 5.801 -2.341 1.00 0.00 S ATOM 455 CE MET A 29 10.952 5.556 -1.013 1.00 0.00 C ATOM 0 H MET A 29 5.912 2.998 -3.664 1.00 0.00 H new ATOM 0 HA MET A 29 7.192 5.682 -3.394 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.243 2.965 -4.215 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.032 4.441 -4.733 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.470 3.803 -1.785 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.979 3.397 -2.580 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.401 6.514 -0.750 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.457 5.134 -0.138 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.730 4.873 -1.354 1.00 0.00 H new ATOM 465 N ASN A 30 6.672 6.133 -5.956 1.00 0.00 N ATOM 466 CA ASN A 30 6.090 6.384 -7.275 1.00 0.00 C ATOM 467 C ASN A 30 6.380 5.231 -8.212 1.00 0.00 C ATOM 468 O ASN A 30 7.421 5.226 -8.850 1.00 0.00 O ATOM 469 CB ASN A 30 6.628 7.715 -7.870 1.00 0.00 C ATOM 470 CG ASN A 30 6.058 8.002 -9.241 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.009 7.471 -9.572 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.718 8.846 -10.068 1.00 0.00 N ATOM 0 H ASN A 30 7.149 6.935 -5.543 1.00 0.00 H new ATOM 0 HA ASN A 30 5.010 6.473 -7.159 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.382 8.537 -7.197 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.715 7.669 -7.933 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.341 9.052 -10.993 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.592 9.276 -9.766 1.00 0.00 H new ATOM 479 N GLY A 31 5.464 4.237 -8.288 1.00 0.00 N ATOM 480 CA GLY A 31 5.713 3.044 -9.084 1.00 0.00 C ATOM 481 C GLY A 31 4.956 1.879 -8.488 1.00 0.00 C ATOM 482 O GLY A 31 3.973 1.468 -9.087 1.00 0.00 O ATOM 0 H GLY A 31 4.563 4.249 -7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.398 3.208 -10.115 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.781 2.825 -9.108 1.00 0.00 H new ATOM 486 N LYS A 32 5.390 1.358 -7.312 1.00 0.00 N ATOM 487 CA LYS A 32 4.818 0.119 -6.771 1.00 0.00 C ATOM 488 C LYS A 32 4.449 0.277 -5.316 1.00 0.00 C ATOM 489 O LYS A 32 5.113 1.062 -4.656 1.00 0.00 O ATOM 490 CB LYS A 32 5.877 -1.008 -6.885 1.00 0.00 C ATOM 491 CG LYS A 32 6.299 -1.249 -8.360 1.00 0.00 C ATOM 492 CD LYS A 32 7.352 -2.388 -8.450 1.00 0.00 C ATOM 493 CE LYS A 32 7.900 -2.606 -9.886 1.00 0.00 C ATOM 494 NZ LYS A 32 6.843 -3.026 -10.830 1.00 0.00 N ATOM 0 H LYS A 32 6.121 1.775 -6.736 1.00 0.00 H new ATOM 0 HA LYS A 32 3.919 -0.122 -7.338 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.754 -0.745 -6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.474 -1.930 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.424 -1.508 -8.956 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.711 -0.332 -8.780 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.183 -2.159 -7.783 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.904 -3.316 -8.095 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.357 -1.683 -10.242 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.685 -3.362 -9.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.992 -2.561 -11.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.879 -4.058 -10.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.913 -2.755 -10.452 1.00 0.00 H new ATOM 508 N CYS A 33 3.415 -0.451 -4.813 1.00 0.00 N ATOM 509 CA CYS A 33 2.970 -0.267 -3.430 1.00 0.00 C ATOM 510 C CYS A 33 3.602 -1.279 -2.500 1.00 0.00 C ATOM 511 O CYS A 33 3.862 -2.399 -2.915 1.00 0.00 O ATOM 512 CB CYS A 33 1.420 -0.187 -3.286 1.00 0.00 C ATOM 513 SG CYS A 33 0.901 1.524 -3.651 1.00 0.00 S ATOM 0 H CYS A 33 2.894 -1.151 -5.341 1.00 0.00 H new ATOM 0 HA CYS A 33 3.330 0.713 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.938 -0.885 -3.971 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.117 -0.469 -2.278 1.00 0.00 H new ATOM 518 N HIS A 34 3.860 -0.860 -1.235 1.00 0.00 N ATOM 519 CA HIS A 34 4.593 -1.672 -0.267 1.00 0.00 C ATOM 520 C HIS A 34 3.815 -1.653 1.029 1.00 0.00 C ATOM 521 O HIS A 34 3.826 -0.619 1.684 1.00 0.00 O ATOM 522 CB HIS A 34 5.983 -0.999 -0.077 1.00 0.00 C ATOM 523 CG HIS A 34 6.691 -1.013 -1.407 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.306 -2.071 -1.881 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.788 0.010 -2.280 1.00 0.00 C ATOM 526 CE1 HIS A 34 7.810 -1.798 -3.041 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.547 -0.606 -3.336 1.00 0.00 N ATOM 0 H HIS A 34 3.562 0.046 -0.873 1.00 0.00 H new ATOM 0 HA HIS A 34 4.720 -2.704 -0.594 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.866 0.024 0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.567 -1.535 0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.402 1.016 -2.207 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.369 -2.486 -3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.830 -0.142 -4.199 1.00 0.00 H new ATOM 535 N CYS A 35 3.136 -2.761 1.414 1.00 0.00 N ATOM 536 CA CYS A 35 2.439 -2.804 2.704 1.00 0.00 C ATOM 537 C CYS A 35 3.100 -3.823 3.603 1.00 0.00 C ATOM 538 O CYS A 35 3.732 -4.720 3.065 1.00 0.00 O ATOM 539 CB CYS A 35 0.927 -3.073 2.478 1.00 0.00 C ATOM 540 SG CYS A 35 0.236 -1.680 1.517 1.00 0.00 S ATOM 0 H CYS A 35 3.062 -3.613 0.859 1.00 0.00 H new ATOM 0 HA CYS A 35 2.511 -1.841 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.784 -4.012 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.411 -3.169 3.433 1.00 0.00 H new ATOM 545 N THR A 36 2.982 -3.692 4.953 1.00 0.00 N ATOM 546 CA THR A 36 3.628 -4.645 5.867 1.00 0.00 C ATOM 547 C THR A 36 2.587 -5.184 6.825 1.00 0.00 C ATOM 548 O THR A 36 1.782 -4.368 7.250 1.00 0.00 O ATOM 549 CB THR A 36 4.823 -4.015 6.629 1.00 0.00 C ATOM 550 OG1 THR A 36 4.326 -3.071 7.589 1.00 0.00 O ATOM 551 CG2 THR A 36 5.799 -3.325 5.638 1.00 0.00 C ATOM 0 H THR A 36 2.456 -2.950 5.414 1.00 0.00 H new ATOM 0 HA THR A 36 4.045 -5.462 5.279 1.00 0.00 H new ATOM 0 HB THR A 36 5.373 -4.800 7.148 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.078 -2.671 8.074 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.631 -2.889 6.191 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.180 -4.061 4.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.272 -2.540 5.096 1.00 0.00 H new ATOM 559 N PRO A 37 2.536 -6.505 7.162 1.00 0.00 N ATOM 560 CA PRO A 37 1.368 -7.049 7.840 1.00 0.00 C ATOM 561 C PRO A 37 1.260 -6.667 9.293 1.00 0.00 C ATOM 562 O PRO A 37 2.267 -6.269 9.857 1.00 0.00 O ATOM 563 CB PRO A 37 1.616 -8.569 7.682 1.00 0.00 C ATOM 564 CG PRO A 37 3.158 -8.667 7.668 1.00 0.00 C ATOM 565 CD PRO A 37 3.574 -7.461 6.793 1.00 0.00 C ATOM 0 HA PRO A 37 0.432 -6.677 7.423 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.182 -9.137 8.505 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.178 -8.956 6.762 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.576 -8.600 8.672 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.499 -9.611 7.243 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.575 -7.101 7.030 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.564 -7.696 5.729 1.00 0.00 H new ATOM 573 N LYS A 38 0.050 -6.800 9.897 1.00 0.00 N ATOM 574 CA LYS A 38 -0.087 -6.581 11.336 1.00 0.00 C ATOM 575 C LYS A 38 -0.148 -7.931 12.002 1.00 0.00 C ATOM 576 O LYS A 38 0.751 -8.322 12.728 1.00 0.00 O ATOM 577 CB LYS A 38 -1.376 -5.773 11.649 1.00 0.00 C ATOM 578 CG LYS A 38 -1.384 -5.244 13.111 1.00 0.00 C ATOM 579 CD LYS A 38 -2.734 -4.558 13.456 1.00 0.00 C ATOM 580 CE LYS A 38 -2.727 -3.874 14.851 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.035 -2.567 14.816 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.204 -8.713 11.794 1.00 0.00 O ATOM 0 H LYS A 38 -0.813 -7.051 9.415 1.00 0.00 H new ATOM 0 HA LYS A 38 0.761 -6.007 11.708 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.456 -4.934 10.958 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.250 -6.404 11.486 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.207 -6.070 13.800 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.568 -4.535 13.248 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.963 -3.814 12.693 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.531 -5.301 13.425 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.753 -3.734 15.193 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.237 -4.526 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.050 -2.141 15.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.049 -2.704 14.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.518 -1.936 14.145 1.00 0.00 H new