USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 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 Single : A 5 ASN : amide:sc= -0.512 K(o=-0.51,f=-4.7!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -1.05 (180deg=-3.24!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.358 K(o=0.36,f=-4.7!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= -0.245 (180deg=-1.54!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -175:sc= 0 (180deg=-0.0429) USER MOD Single : A 30 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.0087) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.0225 F(o=-0.7,f=-0.023) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.942 -7.238 2.149 1.00 0.00 N ATOM 11 CA VAL A 2 4.231 -7.721 0.965 1.00 0.00 C ATOM 12 C VAL A 2 4.381 -6.655 -0.097 1.00 0.00 C ATOM 13 O VAL A 2 4.079 -5.518 0.228 1.00 0.00 O ATOM 14 CB VAL A 2 2.729 -7.942 1.315 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.907 -8.319 0.052 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.574 -9.042 2.401 1.00 0.00 C ATOM 0 HA VAL A 2 4.634 -8.671 0.613 1.00 0.00 H new ATOM 0 HB VAL A 2 2.340 -7.003 1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.863 -8.467 0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.978 -7.516 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.302 -9.239 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.517 -9.180 2.631 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.991 -9.979 2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.105 -8.739 3.304 1.00 0.00 H new ATOM 26 N ILE A 3 4.829 -6.977 -1.337 1.00 0.00 N ATOM 27 CA ILE A 3 4.932 -5.966 -2.385 1.00 0.00 C ATOM 28 C ILE A 3 3.888 -6.316 -3.418 1.00 0.00 C ATOM 29 O ILE A 3 3.713 -7.501 -3.652 1.00 0.00 O ATOM 30 CB ILE A 3 6.345 -5.932 -3.045 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.472 -5.750 -1.979 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.404 -4.796 -4.111 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.000 -7.069 -1.351 1.00 0.00 C ATOM 0 H ILE A 3 5.116 -7.914 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 3 4.774 -4.976 -1.958 1.00 0.00 H new ATOM 0 HB ILE A 3 6.515 -6.890 -3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.308 -5.225 -2.442 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.096 -5.110 -1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.393 -4.777 -4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.652 -4.978 -4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.208 -3.837 -3.632 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.779 -6.839 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.181 -7.589 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.411 -7.706 -2.134 1.00 0.00 H new ATOM 45 N ILE A 4 3.210 -5.325 -4.046 1.00 0.00 N ATOM 46 CA ILE A 4 2.317 -5.623 -5.165 1.00 0.00 C ATOM 47 C ILE A 4 2.654 -4.629 -6.256 1.00 0.00 C ATOM 48 O ILE A 4 2.859 -3.463 -5.943 1.00 0.00 O ATOM 49 CB ILE A 4 0.811 -5.660 -4.769 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.347 -4.281 -4.221 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.567 -6.791 -3.733 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.153 -4.216 -3.828 1.00 0.00 C ATOM 0 H ILE A 4 3.269 -4.338 -3.796 1.00 0.00 H new ATOM 0 HA ILE A 4 2.479 -6.638 -5.528 1.00 0.00 H new ATOM 0 HB ILE A 4 0.217 -5.872 -5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.949 -4.030 -3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.545 -3.519 -4.975 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.488 -6.812 -3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.849 -7.750 -4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.169 -6.606 -2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.389 -3.219 -3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.768 -4.433 -4.702 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.357 -4.951 -3.049 1.00 0.00 H new ATOM 64 N ASN A 5 2.752 -5.090 -7.528 1.00 0.00 N ATOM 65 CA ASN A 5 3.305 -4.248 -8.581 1.00 0.00 C ATOM 66 C ASN A 5 2.167 -3.538 -9.263 1.00 0.00 C ATOM 67 O ASN A 5 1.840 -3.886 -10.387 1.00 0.00 O ATOM 68 CB ASN A 5 4.169 -5.085 -9.564 1.00 0.00 C ATOM 69 CG ASN A 5 5.297 -5.813 -8.869 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.319 -5.878 -7.649 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.256 -6.381 -9.633 1.00 0.00 N ATOM 0 H ASN A 5 2.459 -6.019 -7.830 1.00 0.00 H new ATOM 0 HA ASN A 5 3.977 -3.500 -8.160 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.534 -5.809 -10.075 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.582 -4.428 -10.329 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.028 -6.882 -9.193 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.208 -6.308 -10.649 1.00 0.00 H new ATOM 78 N VAL A 6 1.560 -2.544 -8.572 1.00 0.00 N ATOM 79 CA VAL A 6 0.410 -1.833 -9.123 1.00 0.00 C ATOM 80 C VAL A 6 0.814 -0.406 -9.414 1.00 0.00 C ATOM 81 O VAL A 6 1.438 0.190 -8.552 1.00 0.00 O ATOM 82 CB VAL A 6 -0.767 -1.879 -8.106 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.999 -1.095 -8.638 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.152 -3.353 -7.801 1.00 0.00 C ATOM 0 H VAL A 6 1.851 -2.229 -7.647 1.00 0.00 H new ATOM 0 HA VAL A 6 0.080 -2.305 -10.049 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.439 -1.400 -7.183 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.805 -1.145 -7.906 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.723 -0.054 -8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.333 -1.536 -9.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.976 -3.374 -7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.457 -3.848 -8.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.293 -3.873 -7.377 1.00 0.00 H new ATOM 94 N LYS A 7 0.471 0.161 -10.599 1.00 0.00 N ATOM 95 CA LYS A 7 0.840 1.545 -10.893 1.00 0.00 C ATOM 96 C LYS A 7 0.138 2.450 -9.894 1.00 0.00 C ATOM 97 O LYS A 7 -0.936 2.933 -10.211 1.00 0.00 O ATOM 98 CB LYS A 7 0.568 1.984 -12.368 1.00 0.00 C ATOM 99 CG LYS A 7 -0.847 1.651 -12.936 1.00 0.00 C ATOM 100 CD LYS A 7 -1.205 2.498 -14.191 1.00 0.00 C ATOM 101 CE LYS A 7 -1.602 3.964 -13.853 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.991 4.710 -15.068 1.00 0.00 N ATOM 0 H LYS A 7 -0.046 -0.313 -11.339 1.00 0.00 H new ATOM 0 HA LYS A 7 1.922 1.630 -10.789 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.721 3.061 -12.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.314 1.513 -13.009 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.891 0.593 -13.192 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.595 1.823 -12.162 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.352 2.507 -14.869 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.028 2.019 -14.721 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.429 3.964 -13.143 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.765 4.467 -13.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.250 5.684 -14.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.192 4.729 -15.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.805 4.243 -15.517 1.00 0.00 H new ATOM 116 N CYS A 8 0.710 2.715 -8.694 1.00 0.00 N ATOM 117 CA CYS A 8 0.035 3.610 -7.755 1.00 0.00 C ATOM 118 C CYS A 8 0.349 5.014 -8.183 1.00 0.00 C ATOM 119 O CYS A 8 1.368 5.204 -8.832 1.00 0.00 O ATOM 120 CB CYS A 8 0.475 3.541 -6.266 1.00 0.00 C ATOM 121 SG CYS A 8 2.074 4.356 -5.895 1.00 0.00 S ATOM 0 H CYS A 8 1.600 2.334 -8.373 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.011 3.304 -7.789 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.300 3.999 -5.652 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.540 2.494 -5.970 1.00 0.00 H new ATOM 126 N LYS A 9 -0.493 5.991 -7.774 1.00 0.00 N ATOM 127 CA LYS A 9 -0.119 7.396 -7.861 1.00 0.00 C ATOM 128 C LYS A 9 -0.029 8.009 -6.483 1.00 0.00 C ATOM 129 O LYS A 9 0.891 8.786 -6.254 1.00 0.00 O ATOM 130 CB LYS A 9 -1.175 8.143 -8.710 1.00 0.00 C ATOM 131 CG LYS A 9 -0.723 9.594 -9.041 1.00 0.00 C ATOM 132 CD LYS A 9 -1.745 10.401 -9.893 1.00 0.00 C ATOM 133 CE LYS A 9 -3.009 10.850 -9.107 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.868 9.712 -8.724 1.00 0.00 N ATOM 0 H LYS A 9 -1.422 5.822 -7.387 1.00 0.00 H new ATOM 0 HA LYS A 9 0.860 7.481 -8.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.351 7.596 -9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.122 8.171 -8.171 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.542 10.128 -8.108 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.227 9.554 -9.574 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.249 11.283 -10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.055 9.792 -10.742 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.703 11.389 -8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.584 11.547 -9.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.867 9.996 -8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.698 8.915 -9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.646 9.421 -7.751 1.00 0.00 H new ATOM 148 N ILE A 10 -0.988 7.699 -5.561 1.00 0.00 N ATOM 149 CA ILE A 10 -1.020 8.310 -4.233 1.00 0.00 C ATOM 150 C ILE A 10 -0.938 7.267 -3.109 1.00 0.00 C ATOM 151 O ILE A 10 -1.543 6.198 -3.130 1.00 0.00 O ATOM 152 CB ILE A 10 -2.237 9.295 -4.124 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.558 8.658 -4.656 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.934 10.631 -4.884 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.860 9.345 -4.159 1.00 0.00 C ATOM 0 H ILE A 10 -1.739 7.030 -5.730 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.122 8.912 -4.096 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.381 9.511 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.544 8.684 -5.746 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.583 7.609 -4.362 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.789 11.301 -4.797 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.055 11.106 -4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.746 10.417 -5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.725 8.833 -4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.905 9.296 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.865 10.388 -4.476 1.00 0.00 H new ATOM 167 N SER A 11 -0.142 7.585 -2.063 1.00 0.00 N ATOM 168 CA SER A 11 0.031 6.650 -0.953 1.00 0.00 C ATOM 169 C SER A 11 -1.315 6.327 -0.357 1.00 0.00 C ATOM 170 O SER A 11 -1.493 5.205 0.091 1.00 0.00 O ATOM 171 CB SER A 11 0.948 7.242 0.152 1.00 0.00 C ATOM 172 OG SER A 11 2.167 7.743 -0.420 1.00 0.00 O ATOM 0 H SER A 11 0.374 8.460 -1.973 1.00 0.00 H new ATOM 0 HA SER A 11 0.502 5.747 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.427 8.045 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.175 6.476 0.893 1.00 0.00 H new ATOM 0 HG SER A 11 2.733 8.114 0.289 1.00 0.00 H new ATOM 178 N ARG A 12 -2.281 7.272 -0.347 1.00 0.00 N ATOM 179 CA ARG A 12 -3.589 6.978 0.243 1.00 0.00 C ATOM 180 C ARG A 12 -4.314 5.895 -0.536 1.00 0.00 C ATOM 181 O ARG A 12 -4.951 5.058 0.087 1.00 0.00 O ATOM 182 CB ARG A 12 -4.378 8.315 0.381 1.00 0.00 C ATOM 183 CG ARG A 12 -5.665 8.242 1.255 1.00 0.00 C ATOM 184 CD ARG A 12 -6.931 7.868 0.443 1.00 0.00 C ATOM 185 NE ARG A 12 -8.068 7.746 1.359 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.774 8.761 1.803 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.569 10.022 1.505 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.753 8.442 2.609 1.00 0.00 N ATOM 0 H ARG A 12 -2.179 8.212 -0.729 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.479 6.560 1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.713 9.068 0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.655 8.659 -0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.518 7.507 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.823 9.205 1.740 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.134 8.630 -0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.774 6.929 -0.088 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.329 6.811 1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.807 10.281 0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.172 10.744 1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.919 7.464 2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.350 9.171 2.999 1.00 0.00 H new ATOM 202 N GLN A 13 -4.230 5.858 -1.886 1.00 0.00 N ATOM 203 CA GLN A 13 -4.941 4.817 -2.636 1.00 0.00 C ATOM 204 C GLN A 13 -4.284 3.467 -2.464 1.00 0.00 C ATOM 205 O GLN A 13 -4.984 2.491 -2.683 1.00 0.00 O ATOM 206 CB GLN A 13 -5.166 5.070 -4.157 1.00 0.00 C ATOM 207 CG GLN A 13 -3.952 4.665 -5.047 1.00 0.00 C ATOM 208 CD GLN A 13 -4.140 5.115 -6.474 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.434 6.018 -6.900 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.076 4.511 -7.236 1.00 0.00 N ATOM 0 H GLN A 13 -3.695 6.515 -2.455 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.934 4.844 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.045 4.514 -4.482 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.382 6.127 -4.312 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.040 5.105 -4.643 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.824 3.583 -5.019 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.646 3.761 -6.845 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.213 4.805 -8.203 1.00 0.00 H new ATOM 219 N CYS A 14 -2.987 3.368 -2.093 1.00 0.00 N ATOM 220 CA CYS A 14 -2.481 2.056 -1.653 1.00 0.00 C ATOM 221 C CYS A 14 -2.873 1.736 -0.219 1.00 0.00 C ATOM 222 O CYS A 14 -2.904 0.571 0.160 1.00 0.00 O ATOM 223 CB CYS A 14 -0.940 1.956 -1.653 1.00 0.00 C ATOM 224 SG CYS A 14 -0.158 2.202 -3.273 1.00 0.00 S ATOM 0 H CYS A 14 -2.311 4.131 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.924 1.368 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.542 2.696 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.654 0.975 -1.273 1.00 0.00 H new ATOM 229 N LEU A 15 -3.153 2.758 0.633 1.00 0.00 N ATOM 230 CA LEU A 15 -3.478 2.495 2.023 1.00 0.00 C ATOM 231 C LEU A 15 -4.770 1.711 2.005 1.00 0.00 C ATOM 232 O LEU A 15 -4.787 0.663 2.631 1.00 0.00 O ATOM 233 CB LEU A 15 -3.567 3.817 2.842 1.00 0.00 C ATOM 234 CG LEU A 15 -3.598 3.689 4.395 1.00 0.00 C ATOM 235 CD1 LEU A 15 -4.832 2.908 4.917 1.00 0.00 C ATOM 236 CD2 LEU A 15 -2.288 3.089 4.980 1.00 0.00 C ATOM 0 H LEU A 15 -3.156 3.744 0.371 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.701 1.918 2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.715 4.441 2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.465 4.349 2.528 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.683 4.714 4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.795 2.854 6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.744 3.421 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.826 1.900 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.370 3.025 6.065 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.129 2.092 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.446 3.729 4.717 1.00 0.00 H new ATOM 248 N GLU A 16 -5.853 2.141 1.314 1.00 0.00 N ATOM 249 CA GLU A 16 -7.111 1.388 1.429 1.00 0.00 C ATOM 250 C GLU A 16 -6.921 -0.120 1.311 1.00 0.00 C ATOM 251 O GLU A 16 -7.225 -0.787 2.287 1.00 0.00 O ATOM 252 CB GLU A 16 -8.310 1.829 0.537 1.00 0.00 C ATOM 253 CG GLU A 16 -8.925 3.200 0.938 1.00 0.00 C ATOM 254 CD GLU A 16 -7.983 4.331 0.630 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.958 4.774 -0.549 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.261 4.782 1.562 1.00 0.00 O ATOM 0 H GLU A 16 -5.880 2.959 0.705 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.404 1.658 2.443 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.979 1.880 -0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.086 1.066 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.864 3.350 0.405 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.160 3.199 2.002 1.00 0.00 H new ATOM 263 N PRO A 17 -6.440 -0.762 0.219 1.00 0.00 N ATOM 264 CA PRO A 17 -6.349 -2.217 0.229 1.00 0.00 C ATOM 265 C PRO A 17 -5.406 -2.701 1.306 1.00 0.00 C ATOM 266 O PRO A 17 -5.649 -3.778 1.828 1.00 0.00 O ATOM 267 CB PRO A 17 -5.861 -2.497 -1.215 1.00 0.00 C ATOM 268 CG PRO A 17 -5.144 -1.191 -1.631 1.00 0.00 C ATOM 269 CD PRO A 17 -6.008 -0.078 -0.987 1.00 0.00 C ATOM 0 HA PRO A 17 -7.274 -2.742 0.467 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.185 -3.351 -1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.694 -2.724 -1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.118 -1.163 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.099 -1.086 -2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.434 0.824 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.844 0.220 -1.620 1.00 0.00 H new ATOM 277 N CYS A 18 -4.346 -1.944 1.684 1.00 0.00 N ATOM 278 CA CYS A 18 -3.491 -2.423 2.768 1.00 0.00 C ATOM 279 C CYS A 18 -4.302 -2.600 4.048 1.00 0.00 C ATOM 280 O CYS A 18 -4.131 -3.604 4.727 1.00 0.00 O ATOM 281 CB CYS A 18 -2.268 -1.488 3.002 1.00 0.00 C ATOM 282 SG CYS A 18 -1.148 -1.257 1.571 1.00 0.00 S ATOM 0 H CYS A 18 -4.082 -1.049 1.273 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.095 -3.394 2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.637 -0.510 3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.686 -1.886 3.833 1.00 0.00 H new ATOM 287 N LYS A 19 -5.198 -1.657 4.436 1.00 0.00 N ATOM 288 CA LYS A 19 -5.960 -1.830 5.677 1.00 0.00 C ATOM 289 C LYS A 19 -7.006 -2.906 5.504 1.00 0.00 C ATOM 290 O LYS A 19 -7.235 -3.648 6.447 1.00 0.00 O ATOM 291 CB LYS A 19 -6.549 -0.514 6.275 1.00 0.00 C ATOM 292 CG LYS A 19 -7.866 0.022 5.637 1.00 0.00 C ATOM 293 CD LYS A 19 -9.152 -0.585 6.273 1.00 0.00 C ATOM 294 CE LYS A 19 -10.455 -0.124 5.564 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.676 1.334 5.634 1.00 0.00 N ATOM 0 H LYS A 19 -5.399 -0.800 3.920 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.242 -2.154 6.430 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.728 -0.675 7.338 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.791 0.265 6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.896 1.107 5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.859 -0.197 4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.090 -1.673 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.198 -0.304 7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.418 -0.429 4.518 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.306 -0.635 6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.560 1.575 5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.742 1.628 6.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.882 1.828 5.179 1.00 0.00 H new ATOM 309 N LYS A 20 -7.657 -3.011 4.320 1.00 0.00 N ATOM 310 CA LYS A 20 -8.713 -4.011 4.152 1.00 0.00 C ATOM 311 C LYS A 20 -8.137 -5.378 4.444 1.00 0.00 C ATOM 312 O LYS A 20 -8.757 -6.138 5.172 1.00 0.00 O ATOM 313 CB LYS A 20 -9.346 -4.013 2.729 1.00 0.00 C ATOM 314 CG LYS A 20 -10.174 -2.725 2.445 1.00 0.00 C ATOM 315 CD LYS A 20 -10.677 -2.590 0.977 1.00 0.00 C ATOM 316 CE LYS A 20 -11.951 -3.413 0.641 1.00 0.00 C ATOM 317 NZ LYS A 20 -11.711 -4.871 0.725 1.00 0.00 N ATOM 0 H LYS A 20 -7.471 -2.433 3.500 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.512 -3.756 4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.556 -4.106 1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.990 -4.886 2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.035 -2.707 3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.564 -1.855 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.878 -1.538 0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.876 -2.898 0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.751 -3.138 1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.291 -3.159 -0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.334 -5.365 0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.718 -5.074 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.912 -5.201 1.691 1.00 0.00 H new ATOM 331 N ALA A 21 -6.948 -5.705 3.891 1.00 0.00 N ATOM 332 CA ALA A 21 -6.358 -7.015 4.161 1.00 0.00 C ATOM 333 C ALA A 21 -6.069 -7.155 5.642 1.00 0.00 C ATOM 334 O ALA A 21 -6.554 -8.099 6.247 1.00 0.00 O ATOM 335 CB ALA A 21 -5.066 -7.234 3.330 1.00 0.00 C ATOM 0 H ALA A 21 -6.402 -5.099 3.278 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.074 -7.781 3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.652 -8.217 3.554 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.302 -7.173 2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.335 -6.466 3.584 1.00 0.00 H new ATOM 341 N GLY A 22 -5.288 -6.222 6.235 1.00 0.00 N ATOM 342 CA GLY A 22 -4.991 -6.272 7.672 1.00 0.00 C ATOM 343 C GLY A 22 -3.585 -5.797 7.979 1.00 0.00 C ATOM 344 O GLY A 22 -2.807 -6.527 8.581 1.00 0.00 O ATOM 0 H GLY A 22 -4.861 -5.438 5.742 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.708 -5.654 8.212 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.115 -7.293 8.032 1.00 0.00 H new ATOM 348 N MET A 23 -3.248 -4.559 7.547 1.00 0.00 N ATOM 349 CA MET A 23 -1.885 -4.054 7.675 1.00 0.00 C ATOM 350 C MET A 23 -1.770 -3.001 8.744 1.00 0.00 C ATOM 351 O MET A 23 -2.740 -2.304 8.994 1.00 0.00 O ATOM 352 CB MET A 23 -1.426 -3.433 6.332 1.00 0.00 C ATOM 353 CG MET A 23 -1.205 -4.487 5.207 1.00 0.00 C ATOM 354 SD MET A 23 -2.060 -6.086 5.379 1.00 0.00 S ATOM 355 CE MET A 23 -1.432 -6.932 3.893 1.00 0.00 C ATOM 0 H MET A 23 -3.902 -3.907 7.113 1.00 0.00 H new ATOM 0 HA MET A 23 -1.255 -4.900 7.949 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.171 -2.710 6.001 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.498 -2.884 6.492 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.513 -4.040 4.261 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.135 -4.683 5.134 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.857 -7.934 3.838 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.718 -6.368 3.005 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.345 -7.001 3.945 1.00 0.00 H new ATOM 365 N ARG A 24 -0.568 -2.877 9.356 1.00 0.00 N ATOM 366 CA ARG A 24 -0.329 -1.795 10.299 1.00 0.00 C ATOM 367 C ARG A 24 0.075 -0.559 9.527 1.00 0.00 C ATOM 368 O ARG A 24 -0.276 0.513 9.998 1.00 0.00 O ATOM 369 CB ARG A 24 0.764 -2.197 11.324 1.00 0.00 C ATOM 370 CG ARG A 24 0.997 -1.094 12.394 1.00 0.00 C ATOM 371 CD ARG A 24 2.038 -1.541 13.457 1.00 0.00 C ATOM 372 NE ARG A 24 1.532 -2.607 14.322 1.00 0.00 N ATOM 373 CZ ARG A 24 2.285 -3.266 15.172 1.00 0.00 C ATOM 374 NH1 ARG A 24 3.557 -3.025 15.380 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.686 -4.218 15.837 1.00 0.00 N ATOM 0 H ARG A 24 0.224 -3.503 9.209 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.240 -1.586 10.861 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.474 -3.125 11.818 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.698 -2.394 10.798 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.341 -0.181 11.908 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.053 -0.857 12.885 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.942 -1.884 12.954 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.319 -0.684 14.069 1.00 0.00 H new ATOM 0 HE ARG A 24 0.543 -2.851 14.262 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.026 -2.281 14.863 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.077 -3.581 16.059 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.696 -4.406 15.678 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.208 -4.773 16.515 1.00 0.00 H new ATOM 389 N PHE A 25 0.787 -0.655 8.370 1.00 0.00 N ATOM 390 CA PHE A 25 1.174 0.574 7.661 1.00 0.00 C ATOM 391 C PHE A 25 1.031 0.446 6.161 1.00 0.00 C ATOM 392 O PHE A 25 0.843 -0.659 5.678 1.00 0.00 O ATOM 393 CB PHE A 25 2.637 0.981 7.986 1.00 0.00 C ATOM 394 CG PHE A 25 2.917 1.049 9.492 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.406 2.106 10.252 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.706 0.075 10.117 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.761 2.244 11.597 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.102 0.237 11.446 1.00 0.00 C ATOM 399 CZ PHE A 25 3.630 1.323 12.189 1.00 0.00 C ATOM 0 H PHE A 25 1.087 -1.527 7.935 1.00 0.00 H new ATOM 0 HA PHE A 25 0.489 1.345 8.013 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.319 0.265 7.527 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.846 1.953 7.538 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.734 2.819 9.798 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.009 -0.805 9.569 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.364 3.062 12.179 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.773 -0.477 11.900 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.936 1.450 13.217 1.00 0.00 H new ATOM 409 N GLY A 26 1.133 1.582 5.423 1.00 0.00 N ATOM 410 CA GLY A 26 1.092 1.548 3.964 1.00 0.00 C ATOM 411 C GLY A 26 2.059 2.565 3.400 1.00 0.00 C ATOM 412 O GLY A 26 1.962 3.718 3.790 1.00 0.00 O ATOM 0 H GLY A 26 1.242 2.514 5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.350 0.551 3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.082 1.761 3.614 1.00 0.00 H new ATOM 416 N LYS A 27 2.984 2.162 2.494 1.00 0.00 N ATOM 417 CA LYS A 27 3.948 3.093 1.901 1.00 0.00 C ATOM 418 C LYS A 27 3.852 2.869 0.409 1.00 0.00 C ATOM 419 O LYS A 27 3.898 1.703 0.057 1.00 0.00 O ATOM 420 CB LYS A 27 5.365 2.691 2.411 1.00 0.00 C ATOM 421 CG LYS A 27 6.542 3.496 1.782 1.00 0.00 C ATOM 422 CD LYS A 27 6.789 4.892 2.426 1.00 0.00 C ATOM 423 CE LYS A 27 7.479 4.861 3.822 1.00 0.00 C ATOM 424 NZ LYS A 27 8.895 4.438 3.741 1.00 0.00 N ATOM 0 H LYS A 27 3.074 1.200 2.166 1.00 0.00 H new ATOM 0 HA LYS A 27 3.760 4.136 2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.395 2.818 3.493 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.520 1.631 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.454 2.905 1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.345 3.631 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.402 5.485 1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.832 5.405 2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.424 5.851 4.274 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.936 4.180 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.311 4.433 4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.949 3.482 3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.421 5.101 3.137 1.00 0.00 H new ATOM 438 N CYS A 28 3.731 3.890 -0.478 1.00 0.00 N ATOM 439 CA CYS A 28 3.875 3.646 -1.918 1.00 0.00 C ATOM 440 C CYS A 28 5.106 4.397 -2.345 1.00 0.00 C ATOM 441 O CYS A 28 5.347 5.448 -1.773 1.00 0.00 O ATOM 442 CB CYS A 28 2.715 4.110 -2.850 1.00 0.00 C ATOM 443 SG CYS A 28 2.887 3.205 -4.438 1.00 0.00 S ATOM 0 H CYS A 28 3.540 4.859 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 28 3.902 2.562 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.748 3.901 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.763 5.186 -3.015 1.00 0.00 H new ATOM 448 N MET A 29 5.862 3.891 -3.344 1.00 0.00 N ATOM 449 CA MET A 29 6.934 4.686 -3.931 1.00 0.00 C ATOM 450 C MET A 29 6.526 4.851 -5.373 1.00 0.00 C ATOM 451 O MET A 29 6.057 3.861 -5.913 1.00 0.00 O ATOM 452 CB MET A 29 8.303 3.984 -3.776 1.00 0.00 C ATOM 453 CG MET A 29 8.617 3.722 -2.279 1.00 0.00 C ATOM 454 SD MET A 29 10.378 3.321 -2.021 1.00 0.00 S ATOM 455 CE MET A 29 10.629 1.886 -3.110 1.00 0.00 C ATOM 0 H MET A 29 5.746 2.960 -3.744 1.00 0.00 H new ATOM 0 HA MET A 29 7.065 5.650 -3.440 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.298 3.041 -4.322 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.086 4.602 -4.215 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.354 4.602 -1.692 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.999 2.901 -1.916 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.638 1.497 -2.973 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.904 1.110 -2.863 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.495 2.189 -4.148 1.00 0.00 H new ATOM 465 N ASN A 30 6.667 6.063 -5.967 1.00 0.00 N ATOM 466 CA ASN A 30 6.065 6.340 -7.271 1.00 0.00 C ATOM 467 C ASN A 30 6.305 5.178 -8.206 1.00 0.00 C ATOM 468 O ASN A 30 7.342 5.136 -8.848 1.00 0.00 O ATOM 469 CB ASN A 30 6.595 7.672 -7.869 1.00 0.00 C ATOM 470 CG ASN A 30 5.883 7.984 -9.165 1.00 0.00 C ATOM 471 OD1 ASN A 30 4.946 8.767 -9.149 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.295 7.383 -10.303 1.00 0.00 N ATOM 0 H ASN A 30 7.185 6.843 -5.563 1.00 0.00 H new ATOM 0 HA ASN A 30 4.990 6.459 -7.138 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.443 8.484 -7.158 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.668 7.598 -8.044 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.820 7.579 -11.184 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.081 6.734 -10.281 1.00 0.00 H new ATOM 479 N GLY A 31 5.358 4.213 -8.270 1.00 0.00 N ATOM 480 CA GLY A 31 5.588 3.004 -9.047 1.00 0.00 C ATOM 481 C GLY A 31 4.777 1.878 -8.455 1.00 0.00 C ATOM 482 O GLY A 31 3.763 1.535 -9.043 1.00 0.00 O ATOM 0 H GLY A 31 4.454 4.258 -7.801 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.305 3.165 -10.087 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.648 2.748 -9.041 1.00 0.00 H new ATOM 486 N LYS A 32 5.180 1.315 -7.289 1.00 0.00 N ATOM 487 CA LYS A 32 4.524 0.109 -6.773 1.00 0.00 C ATOM 488 C LYS A 32 4.055 0.295 -5.354 1.00 0.00 C ATOM 489 O LYS A 32 4.666 1.093 -4.660 1.00 0.00 O ATOM 490 CB LYS A 32 5.526 -1.070 -6.806 1.00 0.00 C ATOM 491 CG LYS A 32 5.962 -1.384 -8.264 1.00 0.00 C ATOM 492 CD LYS A 32 6.889 -2.630 -8.349 1.00 0.00 C ATOM 493 CE LYS A 32 8.292 -2.410 -7.724 1.00 0.00 C ATOM 494 NZ LYS A 32 9.107 -3.633 -7.873 1.00 0.00 N ATOM 0 H LYS A 32 5.938 1.673 -6.708 1.00 0.00 H new ATOM 0 HA LYS A 32 3.658 -0.094 -7.402 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.402 -0.826 -6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.069 -1.954 -6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.077 -1.550 -8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.480 -0.520 -8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.404 -3.467 -7.846 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.008 -2.912 -9.395 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.789 -1.570 -8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.194 -2.155 -6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.045 -3.478 -7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.637 -4.425 -7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.213 -3.858 -8.883 1.00 0.00 H new ATOM 508 N CYS A 33 2.996 -0.438 -4.920 1.00 0.00 N ATOM 509 CA CYS A 33 2.519 -0.275 -3.550 1.00 0.00 C ATOM 510 C CYS A 33 3.325 -1.228 -2.701 1.00 0.00 C ATOM 511 O CYS A 33 3.717 -2.272 -3.199 1.00 0.00 O ATOM 512 CB CYS A 33 1.027 -0.619 -3.302 1.00 0.00 C ATOM 513 SG CYS A 33 -0.218 0.384 -4.180 1.00 0.00 S ATOM 0 H CYS A 33 2.484 -1.117 -5.483 1.00 0.00 H new ATOM 0 HA CYS A 33 2.630 0.783 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.872 -1.663 -3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.835 -0.536 -2.232 1.00 0.00 H new ATOM 518 N HIS A 34 3.551 -0.875 -1.416 1.00 0.00 N ATOM 519 CA HIS A 34 4.192 -1.778 -0.466 1.00 0.00 C ATOM 520 C HIS A 34 3.219 -1.844 0.687 1.00 0.00 C ATOM 521 O HIS A 34 3.033 -0.820 1.325 1.00 0.00 O ATOM 522 CB HIS A 34 5.578 -1.224 -0.051 1.00 0.00 C ATOM 523 CG HIS A 34 6.447 -1.192 -1.280 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.402 -0.276 -2.267 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.370 -2.087 -1.538 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.414 -0.784 -3.155 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 7.925 -1.827 -2.678 1.00 0.00 N flip ATOM 0 H HIS A 34 3.295 0.031 -1.024 1.00 0.00 H new ATOM 0 HA HIS A 34 4.393 -2.770 -0.870 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.479 -0.225 0.373 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.026 -1.853 0.718 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.628 -2.916 -0.896 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.694 -0.333 -4.096 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.660 -2.381 -3.118 1.00 0.00 H new ATOM 535 N CYS A 35 2.582 -3.012 0.941 1.00 0.00 N ATOM 536 CA CYS A 35 1.639 -3.133 2.044 1.00 0.00 C ATOM 537 C CYS A 35 2.405 -3.789 3.172 1.00 0.00 C ATOM 538 O CYS A 35 3.104 -4.751 2.895 1.00 0.00 O ATOM 539 CB CYS A 35 0.380 -3.956 1.675 1.00 0.00 C ATOM 540 SG CYS A 35 -0.916 -3.090 0.710 1.00 0.00 S ATOM 0 H CYS A 35 2.711 -3.865 0.397 1.00 0.00 H new ATOM 0 HA CYS A 35 1.259 -2.150 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.699 -4.830 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.070 -4.322 2.598 1.00 0.00 H new ATOM 545 N THR A 36 2.297 -3.268 4.420 1.00 0.00 N ATOM 546 CA THR A 36 3.168 -3.716 5.502 1.00 0.00 C ATOM 547 C THR A 36 2.302 -4.450 6.506 1.00 0.00 C ATOM 548 O THR A 36 1.622 -3.755 7.252 1.00 0.00 O ATOM 549 CB THR A 36 3.838 -2.453 6.105 1.00 0.00 C ATOM 550 OG1 THR A 36 4.447 -1.662 5.069 1.00 0.00 O ATOM 551 CG2 THR A 36 4.868 -2.809 7.208 1.00 0.00 C ATOM 0 H THR A 36 1.623 -2.550 4.686 1.00 0.00 H new ATOM 0 HA THR A 36 3.954 -4.395 5.171 1.00 0.00 H new ATOM 0 HB THR A 36 3.054 -1.863 6.580 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.864 -0.868 5.465 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.311 -1.894 7.601 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.367 -3.345 8.014 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.651 -3.439 6.785 1.00 0.00 H new ATOM 559 N PRO A 37 2.273 -5.813 6.545 1.00 0.00 N ATOM 560 CA PRO A 37 1.240 -6.510 7.293 1.00 0.00 C ATOM 561 C PRO A 37 1.403 -6.313 8.775 1.00 0.00 C ATOM 562 O PRO A 37 2.502 -5.980 9.191 1.00 0.00 O ATOM 563 CB PRO A 37 1.475 -7.978 6.860 1.00 0.00 C ATOM 564 CG PRO A 37 2.983 -8.006 6.529 1.00 0.00 C ATOM 565 CD PRO A 37 3.221 -6.649 5.824 1.00 0.00 C ATOM 0 HA PRO A 37 0.228 -6.158 7.094 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.224 -8.679 7.656 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.867 -8.246 5.996 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.590 -8.103 7.429 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.237 -8.845 5.881 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.248 -6.300 5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.008 -6.693 4.756 1.00 0.00 H new ATOM 573 N LYS A 38 0.334 -6.514 9.585 1.00 0.00 N ATOM 574 CA LYS A 38 0.514 -6.382 11.027 1.00 0.00 C ATOM 575 C LYS A 38 1.211 -7.630 11.501 1.00 0.00 C ATOM 576 O LYS A 38 2.355 -7.591 11.923 1.00 0.00 O ATOM 577 CB LYS A 38 -0.826 -6.190 11.786 1.00 0.00 C ATOM 578 CG LYS A 38 -0.580 -6.020 13.312 1.00 0.00 C ATOM 579 CD LYS A 38 -1.900 -5.762 14.085 1.00 0.00 C ATOM 580 CE LYS A 38 -1.630 -5.552 15.599 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.896 -5.325 16.324 1.00 0.00 N ATOM 582 OXT LYS A 38 0.569 -8.794 11.459 1.00 0.00 O ATOM 0 H LYS A 38 -0.607 -6.755 9.275 1.00 0.00 H new ATOM 0 HA LYS A 38 1.103 -5.488 11.234 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.346 -5.314 11.398 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.474 -7.049 11.611 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.099 -6.916 13.704 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.107 -5.190 13.479 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.398 -4.883 13.676 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.577 -6.605 13.947 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.121 -6.425 16.008 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.965 -4.700 15.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.697 -5.186 17.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.366 -4.479 15.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.518 -6.150 16.203 1.00 0.00 H new