USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 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 35 LYS NZ :NH3+ -159:sc= 0.576 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.45 USER MOD Set 2.1: A 8 THR OG1 : rot 82:sc= 0.257 USER MOD Set 2.2: A 9 SER OG : rot -60:sc= 0.946 USER MOD Set 2.3: A 12 GLN : amide:sc= 1.31 K(o=2.5,f=1.9) USER MOD Single : A 1 THR N :NH3+ -154:sc= -1.44! (180deg=-2.33!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 4 ASN : amide:sc= -0.0117 X(o=-0.012,f=-0.51) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.672 K(o=-0.67,f=-3.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.392 X(o=-0.39,f=-0.052) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc=-0.00935 X(o=-0.0094,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.940 -3.156 5.413 1.00 0.00 N ATOM 2 CA THR A 1 0.847 -2.167 5.632 1.00 0.00 C ATOM 3 C THR A 1 1.366 -0.760 5.335 1.00 0.00 C ATOM 4 O THR A 1 2.533 -0.468 5.508 1.00 0.00 O ATOM 5 CB THR A 1 0.376 -2.240 7.087 1.00 0.00 C ATOM 6 OG1 THR A 1 1.274 -3.052 7.833 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.027 -2.846 7.141 1.00 0.00 C ATOM 0 H1 THR A 1 1.529 -4.082 5.179 1.00 0.00 H new ATOM 0 H2 THR A 1 2.544 -2.837 4.629 1.00 0.00 H new ATOM 0 H3 THR A 1 2.511 -3.240 6.278 1.00 0.00 H new ATOM 0 HA THR A 1 0.013 -2.395 4.968 1.00 0.00 H new ATOM 0 HB THR A 1 0.352 -1.237 7.513 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.975 -3.099 8.765 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.361 -2.898 8.177 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.715 -2.223 6.568 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.006 -3.850 6.716 1.00 0.00 H new ATOM 17 N ILE A 2 0.509 0.118 4.888 1.00 0.00 N ATOM 18 CA ILE A 2 0.954 1.506 4.582 1.00 0.00 C ATOM 19 C ILE A 2 0.148 2.498 5.425 1.00 0.00 C ATOM 20 O ILE A 2 0.638 3.541 5.810 1.00 0.00 O ATOM 21 CB ILE A 2 0.735 1.795 3.095 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.502 0.766 2.260 1.00 0.00 C ATOM 23 CG2 ILE A 2 1.247 3.198 2.766 1.00 0.00 C ATOM 24 CD1 ILE A 2 1.125 0.920 0.786 1.00 0.00 C ATOM 0 H ILE A 2 -0.480 -0.067 4.722 1.00 0.00 H new ATOM 0 HA ILE A 2 2.013 1.610 4.818 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.329 1.734 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.575 0.906 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.269 -0.242 2.602 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.091 3.403 1.707 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.705 3.932 3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.311 3.260 2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.671 0.187 0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.054 0.759 0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.381 1.924 0.448 1.00 0.00 H new ATOM 36 N ILE A 3 -1.084 2.181 5.720 1.00 0.00 N ATOM 37 CA ILE A 3 -1.916 3.098 6.539 1.00 0.00 C ATOM 38 C ILE A 3 -1.977 2.556 7.976 1.00 0.00 C ATOM 39 O ILE A 3 -1.790 1.380 8.212 1.00 0.00 O ATOM 40 CB ILE A 3 -3.334 3.228 5.916 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.426 2.908 6.946 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.486 2.272 4.729 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.764 3.480 6.470 1.00 0.00 C ATOM 0 H ILE A 3 -1.549 1.322 5.426 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.476 4.095 6.559 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.448 4.259 5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.508 1.830 7.081 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.162 3.332 7.915 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.484 2.375 4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.742 2.513 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.340 1.246 5.067 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.538 3.252 7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.678 4.561 6.357 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.029 3.035 5.511 1.00 0.00 H new ATOM 55 N ASN A 4 -2.237 3.405 8.933 1.00 0.00 N ATOM 56 CA ASN A 4 -2.309 2.935 10.346 1.00 0.00 C ATOM 57 C ASN A 4 -3.771 2.878 10.791 1.00 0.00 C ATOM 58 O ASN A 4 -4.264 3.772 11.451 1.00 0.00 O ATOM 59 CB ASN A 4 -1.539 3.905 11.246 1.00 0.00 C ATOM 60 CG ASN A 4 -0.778 3.117 12.315 1.00 0.00 C ATOM 61 OD1 ASN A 4 -1.255 2.109 12.797 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.392 3.537 12.708 1.00 0.00 N ATOM 0 H ASN A 4 -2.402 4.402 8.798 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.868 1.941 10.421 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.843 4.495 10.650 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.229 4.605 11.718 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.907 3.019 13.420 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.792 4.383 12.303 1.00 0.00 H new ATOM 69 N VAL A 5 -4.470 1.835 10.436 1.00 0.00 N ATOM 70 CA VAL A 5 -5.901 1.724 10.840 1.00 0.00 C ATOM 71 C VAL A 5 -6.341 0.259 10.766 1.00 0.00 C ATOM 72 O VAL A 5 -5.794 -0.526 10.018 1.00 0.00 O ATOM 73 CB VAL A 5 -6.760 2.564 9.894 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.240 2.316 10.190 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.442 4.047 10.101 1.00 0.00 C ATOM 0 H VAL A 5 -4.113 1.055 9.884 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.021 2.086 11.861 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.544 2.284 8.863 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.851 2.915 9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.468 1.260 10.045 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.457 2.596 11.221 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.053 4.648 9.428 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.658 4.325 11.133 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.388 4.226 9.891 1.00 0.00 H new ATOM 85 N LYS A 6 -7.327 -0.113 11.538 1.00 0.00 N ATOM 86 CA LYS A 6 -7.802 -1.523 11.514 1.00 0.00 C ATOM 87 C LYS A 6 -8.908 -1.669 10.467 1.00 0.00 C ATOM 88 O LYS A 6 -9.508 -0.701 10.045 1.00 0.00 O ATOM 89 CB LYS A 6 -8.343 -1.899 12.892 1.00 0.00 C ATOM 90 CG LYS A 6 -9.170 -0.744 13.459 1.00 0.00 C ATOM 91 CD LYS A 6 -9.982 -1.239 14.658 1.00 0.00 C ATOM 92 CE LYS A 6 -10.037 -0.142 15.724 1.00 0.00 C ATOM 93 NZ LYS A 6 -11.457 0.227 15.983 1.00 0.00 N ATOM 0 H LYS A 6 -7.823 0.501 12.184 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.974 -2.185 11.258 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.958 -2.796 12.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.518 -2.132 13.565 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.514 0.072 13.762 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.837 -0.349 12.692 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.991 -1.506 14.343 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.529 -2.140 15.071 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.567 -0.490 16.644 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.478 0.732 15.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.495 0.972 16.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.891 0.575 15.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.977 -0.609 16.318 1.00 0.00 H new ATOM 107 N CYS A 7 -9.172 -2.871 10.032 1.00 0.00 N ATOM 108 CA CYS A 7 -10.228 -3.076 9.000 1.00 0.00 C ATOM 109 C CYS A 7 -10.778 -4.493 9.064 1.00 0.00 C ATOM 110 O CYS A 7 -10.123 -5.416 9.509 1.00 0.00 O ATOM 111 CB CYS A 7 -9.617 -2.892 7.615 1.00 0.00 C ATOM 112 SG CYS A 7 -8.022 -3.741 7.584 1.00 0.00 S ATOM 0 H CYS A 7 -8.702 -3.720 10.347 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.026 -2.357 9.186 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.279 -3.299 6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.488 -1.832 7.394 1.00 0.00 H new ATOM 117 N THR A 8 -11.957 -4.673 8.558 1.00 0.00 N ATOM 118 CA THR A 8 -12.556 -6.026 8.506 1.00 0.00 C ATOM 119 C THR A 8 -12.673 -6.414 7.030 1.00 0.00 C ATOM 120 O THR A 8 -12.971 -7.540 6.686 1.00 0.00 O ATOM 121 CB THR A 8 -13.941 -6.010 9.155 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.274 -4.679 9.523 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.936 -6.899 10.399 1.00 0.00 C ATOM 0 H THR A 8 -12.540 -3.930 8.173 1.00 0.00 H new ATOM 0 HA THR A 8 -11.938 -6.744 9.046 1.00 0.00 H new ATOM 0 HB THR A 8 -14.678 -6.387 8.446 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.626 -4.202 8.742 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.924 -6.886 10.860 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.681 -7.920 10.115 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.199 -6.526 11.110 1.00 0.00 H new ATOM 131 N SER A 9 -12.431 -5.468 6.155 1.00 0.00 N ATOM 132 CA SER A 9 -12.509 -5.738 4.694 1.00 0.00 C ATOM 133 C SER A 9 -11.892 -4.549 3.952 1.00 0.00 C ATOM 134 O SER A 9 -12.136 -3.413 4.311 1.00 0.00 O ATOM 135 CB SER A 9 -13.971 -5.900 4.280 1.00 0.00 C ATOM 136 OG SER A 9 -14.700 -4.742 4.665 1.00 0.00 O ATOM 0 H SER A 9 -12.180 -4.510 6.399 1.00 0.00 H new ATOM 0 HA SER A 9 -11.970 -6.654 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.041 -6.046 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.398 -6.786 4.751 1.00 0.00 H new ATOM 0 HG SER A 9 -14.647 -4.630 5.637 1.00 0.00 H new ATOM 142 N PRO A 10 -11.116 -4.830 2.941 1.00 0.00 N ATOM 143 CA PRO A 10 -10.469 -3.774 2.147 1.00 0.00 C ATOM 144 C PRO A 10 -11.532 -2.863 1.529 1.00 0.00 C ATOM 145 O PRO A 10 -11.240 -1.780 1.063 1.00 0.00 O ATOM 146 CB PRO A 10 -9.680 -4.521 1.067 1.00 0.00 C ATOM 147 CG PRO A 10 -9.882 -6.039 1.302 1.00 0.00 C ATOM 148 CD PRO A 10 -10.821 -6.205 2.507 1.00 0.00 C ATOM 0 HA PRO A 10 -9.819 -3.134 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.029 -4.238 0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.622 -4.263 1.119 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.310 -6.509 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.926 -6.527 1.492 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.731 -6.737 2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.346 -6.779 3.303 1.00 0.00 H new ATOM 156 N LYS A 11 -12.767 -3.288 1.532 1.00 0.00 N ATOM 157 CA LYS A 11 -13.846 -2.439 0.956 1.00 0.00 C ATOM 158 C LYS A 11 -14.003 -1.187 1.822 1.00 0.00 C ATOM 159 O LYS A 11 -14.092 -0.082 1.325 1.00 0.00 O ATOM 160 CB LYS A 11 -15.162 -3.221 0.942 1.00 0.00 C ATOM 161 CG LYS A 11 -15.871 -3.005 -0.398 1.00 0.00 C ATOM 162 CD LYS A 11 -16.932 -1.914 -0.243 1.00 0.00 C ATOM 163 CE LYS A 11 -18.041 -2.407 0.688 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.367 -2.159 0.055 1.00 0.00 N ATOM 0 H LYS A 11 -13.074 -4.185 1.908 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.589 -2.155 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.968 -4.283 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.802 -2.892 1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.148 -2.719 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.335 -3.934 -0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.480 -1.008 0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.348 -1.656 -1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.915 -3.471 0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.982 -1.892 1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.122 -2.494 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.485 -1.140 -0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.421 -2.670 -0.849 1.00 0.00 H new ATOM 178 N GLN A 12 -14.023 -1.354 3.117 1.00 0.00 N ATOM 179 CA GLN A 12 -14.159 -0.180 4.020 1.00 0.00 C ATOM 180 C GLN A 12 -12.835 0.588 4.043 1.00 0.00 C ATOM 181 O GLN A 12 -12.724 1.636 4.646 1.00 0.00 O ATOM 182 CB GLN A 12 -14.486 -0.663 5.434 1.00 0.00 C ATOM 183 CG GLN A 12 -15.622 -1.687 5.380 1.00 0.00 C ATOM 184 CD GLN A 12 -15.723 -2.407 6.725 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.324 -3.548 6.849 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.243 -1.784 7.748 1.00 0.00 N ATOM 0 H GLN A 12 -13.951 -2.256 3.588 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.958 0.469 3.662 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.602 -1.110 5.889 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.774 0.182 6.060 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.564 -1.189 5.150 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.439 -2.407 4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.578 -0.826 7.645 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.314 -2.255 8.650 1.00 0.00 H new ATOM 195 N CYS A 13 -11.829 0.066 3.398 1.00 0.00 N ATOM 196 CA CYS A 13 -10.512 0.749 3.388 1.00 0.00 C ATOM 197 C CYS A 13 -10.436 1.724 2.219 1.00 0.00 C ATOM 198 O CYS A 13 -9.654 2.643 2.221 1.00 0.00 O ATOM 199 CB CYS A 13 -9.419 -0.299 3.234 1.00 0.00 C ATOM 200 SG CYS A 13 -9.332 -1.291 4.743 1.00 0.00 S ATOM 0 H CYS A 13 -11.866 -0.809 2.876 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.383 1.300 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.629 -0.938 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.460 0.183 3.045 1.00 0.00 H new ATOM 205 N LEU A 14 -11.231 1.526 1.214 1.00 0.00 N ATOM 206 CA LEU A 14 -11.200 2.425 0.049 1.00 0.00 C ATOM 207 C LEU A 14 -11.468 3.888 0.437 1.00 0.00 C ATOM 208 O LEU A 14 -10.772 4.767 -0.022 1.00 0.00 O ATOM 209 CB LEU A 14 -12.245 1.942 -0.927 1.00 0.00 C ATOM 210 CG LEU A 14 -11.643 0.800 -1.726 1.00 0.00 C ATOM 211 CD1 LEU A 14 -12.184 -0.524 -1.204 1.00 0.00 C ATOM 212 CD2 LEU A 14 -12.008 0.973 -3.192 1.00 0.00 C ATOM 0 H LEU A 14 -11.909 0.767 1.154 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.205 2.402 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.137 1.608 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.552 2.751 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.558 0.804 -1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.752 -1.345 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.919 -0.636 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.269 -0.540 -1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.579 0.156 -3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.093 0.965 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.614 1.922 -3.555 1.00 0.00 H new ATOM 224 N PRO A 15 -12.478 4.122 1.244 1.00 0.00 N ATOM 225 CA PRO A 15 -12.841 5.495 1.653 1.00 0.00 C ATOM 226 C PRO A 15 -11.673 6.212 2.353 1.00 0.00 C ATOM 227 O PRO A 15 -11.275 7.278 1.929 1.00 0.00 O ATOM 228 CB PRO A 15 -14.038 5.324 2.597 1.00 0.00 C ATOM 229 CG PRO A 15 -14.359 3.808 2.681 1.00 0.00 C ATOM 230 CD PRO A 15 -13.334 3.061 1.811 1.00 0.00 C ATOM 0 HA PRO A 15 -13.084 6.118 0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.806 5.721 3.585 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.900 5.878 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.307 3.463 3.714 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.372 3.612 2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.751 2.356 2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.825 2.487 1.025 1.00 0.00 H new ATOM 238 N PRO A 16 -11.162 5.622 3.406 1.00 0.00 N ATOM 239 CA PRO A 16 -10.044 6.217 4.168 1.00 0.00 C ATOM 240 C PRO A 16 -8.800 6.333 3.283 1.00 0.00 C ATOM 241 O PRO A 16 -8.189 7.378 3.179 1.00 0.00 O ATOM 242 CB PRO A 16 -9.790 5.236 5.321 1.00 0.00 C ATOM 243 CG PRO A 16 -10.757 4.038 5.143 1.00 0.00 C ATOM 244 CD PRO A 16 -11.641 4.327 3.919 1.00 0.00 C ATOM 0 HA PRO A 16 -10.274 7.221 4.524 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.754 4.896 5.313 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.958 5.723 6.282 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.198 3.113 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.370 3.906 6.035 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.544 3.544 3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.694 4.376 4.195 1.00 0.00 H new ATOM 252 N CYS A 17 -8.425 5.259 2.647 1.00 0.00 N ATOM 253 CA CYS A 17 -7.231 5.272 1.767 1.00 0.00 C ATOM 254 C CYS A 17 -7.525 6.129 0.530 1.00 0.00 C ATOM 255 O CYS A 17 -6.633 6.508 -0.203 1.00 0.00 O ATOM 256 CB CYS A 17 -6.946 3.831 1.338 1.00 0.00 C ATOM 257 SG CYS A 17 -5.326 3.268 1.946 1.00 0.00 S ATOM 0 H CYS A 17 -8.905 4.361 2.703 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.371 5.688 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.728 3.174 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.973 3.761 0.251 1.00 0.00 H new ATOM 262 N LYS A 18 -8.775 6.436 0.296 1.00 0.00 N ATOM 263 CA LYS A 18 -9.142 7.268 -0.890 1.00 0.00 C ATOM 264 C LYS A 18 -8.963 8.747 -0.542 1.00 0.00 C ATOM 265 O LYS A 18 -9.031 9.610 -1.395 1.00 0.00 O ATOM 266 CB LYS A 18 -10.605 6.986 -1.268 1.00 0.00 C ATOM 267 CG LYS A 18 -11.182 8.138 -2.096 1.00 0.00 C ATOM 268 CD LYS A 18 -12.397 7.639 -2.884 1.00 0.00 C ATOM 269 CE LYS A 18 -13.337 6.858 -1.961 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.661 7.540 -1.914 1.00 0.00 N ATOM 0 H LYS A 18 -9.561 6.145 0.878 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.500 7.021 -1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.667 6.057 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.199 6.848 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.471 8.961 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.425 8.524 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.926 8.484 -3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.071 7.003 -3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.454 5.836 -2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.912 6.795 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.302 7.012 -1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.541 8.507 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.066 7.578 -2.871 1.00 0.00 H new ATOM 284 N ALA A 19 -8.736 9.048 0.707 1.00 0.00 N ATOM 285 CA ALA A 19 -8.551 10.468 1.112 1.00 0.00 C ATOM 286 C ALA A 19 -7.061 10.815 1.083 1.00 0.00 C ATOM 287 O ALA A 19 -6.636 11.810 1.635 1.00 0.00 O ATOM 288 CB ALA A 19 -9.094 10.664 2.530 1.00 0.00 C ATOM 0 H ALA A 19 -8.671 8.369 1.466 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.088 11.119 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.960 11.703 2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.155 10.414 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.554 10.015 3.219 1.00 0.00 H new ATOM 294 N GLN A 20 -6.264 10.001 0.445 1.00 0.00 N ATOM 295 CA GLN A 20 -4.802 10.287 0.386 1.00 0.00 C ATOM 296 C GLN A 20 -4.411 10.706 -1.033 1.00 0.00 C ATOM 297 O GLN A 20 -3.997 11.824 -1.267 1.00 0.00 O ATOM 298 CB GLN A 20 -4.020 9.033 0.780 1.00 0.00 C ATOM 299 CG GLN A 20 -2.742 9.440 1.516 1.00 0.00 C ATOM 300 CD GLN A 20 -2.565 8.570 2.761 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.282 7.608 2.952 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.631 8.867 3.623 1.00 0.00 N ATOM 0 H GLN A 20 -6.561 9.152 -0.037 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.567 11.097 1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.632 8.395 1.417 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.772 8.452 -0.108 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.881 9.329 0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.793 10.491 1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.028 9.674 3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.504 8.292 4.456 1.00 0.00 H new ATOM 311 N PHE A 21 -4.535 9.819 -1.984 1.00 0.00 N ATOM 312 CA PHE A 21 -4.165 10.173 -3.382 1.00 0.00 C ATOM 313 C PHE A 21 -5.355 10.872 -4.037 1.00 0.00 C ATOM 314 O PHE A 21 -5.313 12.044 -4.356 1.00 0.00 O ATOM 315 CB PHE A 21 -3.863 8.898 -4.168 1.00 0.00 C ATOM 316 CG PHE A 21 -3.063 7.944 -3.317 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.080 8.427 -2.445 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.315 6.570 -3.396 1.00 0.00 C ATOM 319 CE1 PHE A 21 -1.351 7.532 -1.654 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.586 5.676 -2.606 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.603 6.158 -1.734 1.00 0.00 C ATOM 0 H PHE A 21 -4.876 8.867 -1.852 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.289 10.822 -3.378 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.794 8.425 -4.482 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.309 9.142 -5.074 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.885 9.487 -2.383 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.074 6.199 -4.069 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.592 7.903 -0.980 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.781 4.616 -2.668 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.039 5.469 -1.123 1.00 0.00 H new ATOM 331 N GLY A 22 -6.417 10.144 -4.234 1.00 0.00 N ATOM 332 CA GLY A 22 -7.634 10.723 -4.861 1.00 0.00 C ATOM 333 C GLY A 22 -8.759 9.694 -4.772 1.00 0.00 C ATOM 334 O GLY A 22 -8.733 8.813 -3.936 1.00 0.00 O ATOM 0 H GLY A 22 -6.493 9.158 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.921 11.643 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.438 10.981 -5.902 1.00 0.00 H new ATOM 338 N GLN A 23 -9.743 9.785 -5.621 1.00 0.00 N ATOM 339 CA GLN A 23 -10.856 8.797 -5.566 1.00 0.00 C ATOM 340 C GLN A 23 -10.440 7.515 -6.292 1.00 0.00 C ATOM 341 O GLN A 23 -11.088 6.492 -6.188 1.00 0.00 O ATOM 342 CB GLN A 23 -12.095 9.384 -6.240 1.00 0.00 C ATOM 343 CG GLN A 23 -13.292 8.463 -5.997 1.00 0.00 C ATOM 344 CD GLN A 23 -14.336 8.681 -7.094 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.142 8.276 -8.222 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.443 9.309 -6.807 1.00 0.00 N ATOM 0 H GLN A 23 -9.825 10.497 -6.347 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.083 8.567 -4.525 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.301 10.378 -5.844 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.921 9.497 -7.310 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.968 7.422 -5.991 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.729 8.667 -5.019 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.605 9.649 -5.859 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.146 9.460 -7.530 1.00 0.00 H new ATOM 355 N SER A 24 -9.363 7.562 -7.027 1.00 0.00 N ATOM 356 CA SER A 24 -8.905 6.349 -7.758 1.00 0.00 C ATOM 357 C SER A 24 -7.901 5.584 -6.892 1.00 0.00 C ATOM 358 O SER A 24 -7.563 4.450 -7.167 1.00 0.00 O ATOM 359 CB SER A 24 -8.235 6.772 -9.063 1.00 0.00 C ATOM 360 OG SER A 24 -7.360 7.863 -8.809 1.00 0.00 O ATOM 0 H SER A 24 -8.780 8.390 -7.152 1.00 0.00 H new ATOM 0 HA SER A 24 -9.758 5.707 -7.977 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.679 5.936 -9.487 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.989 7.058 -9.796 1.00 0.00 H new ATOM 0 HG SER A 24 -6.927 8.136 -9.644 1.00 0.00 H new ATOM 366 N ALA A 25 -7.421 6.201 -5.848 1.00 0.00 N ATOM 367 CA ALA A 25 -6.438 5.520 -4.960 1.00 0.00 C ATOM 368 C ALA A 25 -6.882 4.078 -4.704 1.00 0.00 C ATOM 369 O ALA A 25 -7.928 3.834 -4.134 1.00 0.00 O ATOM 370 CB ALA A 25 -6.360 6.267 -3.628 1.00 0.00 C ATOM 0 H ALA A 25 -7.668 7.151 -5.571 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.460 5.516 -5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.642 5.772 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.042 7.294 -3.805 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.341 6.268 -3.153 1.00 0.00 H new ATOM 376 N GLY A 26 -6.092 3.120 -5.108 1.00 0.00 N ATOM 377 CA GLY A 26 -6.471 1.698 -4.869 1.00 0.00 C ATOM 378 C GLY A 26 -5.906 1.261 -3.521 1.00 0.00 C ATOM 379 O GLY A 26 -4.718 1.332 -3.286 1.00 0.00 O ATOM 0 H GLY A 26 -5.205 3.260 -5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.556 1.590 -4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.081 1.064 -5.665 1.00 0.00 H new ATOM 383 N ALA A 27 -6.744 0.824 -2.627 1.00 0.00 N ATOM 384 CA ALA A 27 -6.242 0.402 -1.290 1.00 0.00 C ATOM 385 C ALA A 27 -6.759 -0.997 -0.948 1.00 0.00 C ATOM 386 O ALA A 27 -7.716 -1.476 -1.525 1.00 0.00 O ATOM 387 CB ALA A 27 -6.721 1.403 -0.237 1.00 0.00 C ATOM 0 H ALA A 27 -7.752 0.740 -2.762 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.152 0.376 -1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.357 1.100 0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.337 2.395 -0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.811 1.428 -0.228 1.00 0.00 H new ATOM 393 N LYS A 28 -6.127 -1.658 -0.014 1.00 0.00 N ATOM 394 CA LYS A 28 -6.570 -3.030 0.368 1.00 0.00 C ATOM 395 C LYS A 28 -6.367 -3.237 1.873 1.00 0.00 C ATOM 396 O LYS A 28 -5.878 -2.369 2.567 1.00 0.00 O ATOM 397 CB LYS A 28 -5.739 -4.060 -0.395 1.00 0.00 C ATOM 398 CG LYS A 28 -5.758 -3.734 -1.891 1.00 0.00 C ATOM 399 CD LYS A 28 -4.536 -2.881 -2.242 1.00 0.00 C ATOM 400 CE LYS A 28 -4.554 -2.550 -3.736 1.00 0.00 C ATOM 401 NZ LYS A 28 -3.846 -3.620 -4.493 1.00 0.00 N ATOM 0 H LYS A 28 -5.321 -1.305 0.502 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.625 -3.150 0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.713 -4.059 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.138 -5.060 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.752 -4.654 -2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.673 -3.200 -2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.540 -1.962 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.621 -3.416 -1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.582 -2.462 -4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.073 -1.587 -3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.859 -3.394 -5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.861 -3.684 -4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.323 -4.531 -4.335 1.00 0.00 H new ATOM 415 N CYS A 29 -6.743 -4.380 2.382 1.00 0.00 N ATOM 416 CA CYS A 29 -6.577 -4.645 3.831 1.00 0.00 C ATOM 417 C CYS A 29 -6.364 -6.130 4.090 1.00 0.00 C ATOM 418 O CYS A 29 -7.194 -6.959 3.774 1.00 0.00 O ATOM 419 CB CYS A 29 -7.826 -4.145 4.575 1.00 0.00 C ATOM 420 SG CYS A 29 -8.150 -5.095 6.092 1.00 0.00 S ATOM 0 H CYS A 29 -7.160 -5.143 1.849 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.696 -4.116 4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.699 -3.092 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.691 -4.212 3.915 1.00 0.00 H new ATOM 425 N MET A 30 -5.278 -6.457 4.723 1.00 0.00 N ATOM 426 CA MET A 30 -5.031 -7.873 5.076 1.00 0.00 C ATOM 427 C MET A 30 -5.712 -8.090 6.420 1.00 0.00 C ATOM 428 O MET A 30 -5.164 -7.745 7.445 1.00 0.00 O ATOM 429 CB MET A 30 -3.527 -8.128 5.203 1.00 0.00 C ATOM 430 CG MET A 30 -2.794 -7.465 4.035 1.00 0.00 C ATOM 431 SD MET A 30 -1.429 -8.525 3.499 1.00 0.00 S ATOM 432 CE MET A 30 -2.397 -9.627 2.440 1.00 0.00 C ATOM 0 H MET A 30 -4.551 -5.803 5.011 1.00 0.00 H new ATOM 0 HA MET A 30 -5.417 -8.551 4.315 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.159 -7.731 6.149 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.329 -9.200 5.209 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.484 -7.296 3.208 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.414 -6.489 4.337 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.740 -10.376 1.997 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.163 -10.123 3.035 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.872 -9.047 1.649 1.00 0.00 H new ATOM 442 N ASN A 31 -6.919 -8.619 6.399 1.00 0.00 N ATOM 443 CA ASN A 31 -7.728 -8.832 7.650 1.00 0.00 C ATOM 444 C ASN A 31 -7.022 -8.255 8.880 1.00 0.00 C ATOM 445 O ASN A 31 -6.620 -8.973 9.774 1.00 0.00 O ATOM 446 CB ASN A 31 -7.945 -10.333 7.856 1.00 0.00 C ATOM 447 CG ASN A 31 -9.066 -10.818 6.936 1.00 0.00 C ATOM 448 OD1 ASN A 31 -8.914 -11.804 6.241 1.00 0.00 O ATOM 449 ND2 ASN A 31 -10.195 -10.163 6.900 1.00 0.00 N ATOM 0 H ASN A 31 -7.388 -8.919 5.545 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.682 -8.318 7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.025 -10.877 7.643 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.201 -10.535 8.896 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.948 -10.479 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.323 -9.336 7.483 1.00 0.00 H new ATOM 456 N GLY A 32 -6.866 -6.952 8.926 1.00 0.00 N ATOM 457 CA GLY A 32 -6.185 -6.334 10.091 1.00 0.00 C ATOM 458 C GLY A 32 -5.920 -4.838 9.852 1.00 0.00 C ATOM 459 O GLY A 32 -6.085 -4.033 10.747 1.00 0.00 O ATOM 0 H GLY A 32 -7.181 -6.300 8.208 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.799 -6.459 10.983 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.242 -6.847 10.279 1.00 0.00 H new ATOM 463 N LYS A 33 -5.502 -4.445 8.670 1.00 0.00 N ATOM 464 CA LYS A 33 -5.230 -2.999 8.434 1.00 0.00 C ATOM 465 C LYS A 33 -5.405 -2.676 6.953 1.00 0.00 C ATOM 466 O LYS A 33 -5.334 -3.546 6.109 1.00 0.00 O ATOM 467 CB LYS A 33 -3.802 -2.666 8.867 1.00 0.00 C ATOM 468 CG LYS A 33 -3.703 -2.736 10.394 1.00 0.00 C ATOM 469 CD LYS A 33 -2.279 -2.390 10.830 1.00 0.00 C ATOM 470 CE LYS A 33 -2.279 -1.996 12.309 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.019 -2.468 12.949 1.00 0.00 N ATOM 0 H LYS A 33 -5.341 -5.058 7.871 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.932 -2.403 9.017 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.100 -3.366 8.414 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.528 -1.670 8.519 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.412 -2.043 10.847 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.968 -3.735 10.741 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.621 -3.244 10.670 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.891 -1.571 10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.367 -0.914 12.408 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.141 -2.433 12.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.019 -2.200 13.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.954 -3.503 12.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.204 -2.031 12.474 1.00 0.00 H new ATOM 485 N CYS A 34 -5.646 -1.436 6.634 1.00 0.00 N ATOM 486 CA CYS A 34 -5.845 -1.056 5.210 1.00 0.00 C ATOM 487 C CYS A 34 -4.501 -0.746 4.558 1.00 0.00 C ATOM 488 O CYS A 34 -3.461 -0.826 5.182 1.00 0.00 O ATOM 489 CB CYS A 34 -6.731 0.179 5.139 1.00 0.00 C ATOM 490 SG CYS A 34 -8.277 -0.137 6.021 1.00 0.00 S ATOM 0 H CYS A 34 -5.714 -0.667 7.301 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.317 -1.885 4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.217 1.034 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.938 0.432 4.099 1.00 0.00 H new ATOM 495 N LYS A 35 -4.517 -0.405 3.300 1.00 0.00 N ATOM 496 CA LYS A 35 -3.246 -0.098 2.593 1.00 0.00 C ATOM 497 C LYS A 35 -3.512 0.914 1.483 1.00 0.00 C ATOM 498 O LYS A 35 -4.446 0.785 0.722 1.00 0.00 O ATOM 499 CB LYS A 35 -2.689 -1.379 1.981 1.00 0.00 C ATOM 500 CG LYS A 35 -1.328 -1.694 2.604 1.00 0.00 C ATOM 501 CD LYS A 35 -0.930 -3.134 2.267 1.00 0.00 C ATOM 502 CE LYS A 35 0.578 -3.303 2.455 1.00 0.00 C ATOM 503 NZ LYS A 35 1.008 -4.609 1.880 1.00 0.00 N ATOM 0 H LYS A 35 -5.359 -0.326 2.730 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.527 0.317 3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.379 -2.206 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.589 -1.265 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.576 -1.001 2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.372 -1.562 3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.468 -3.831 2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.208 -3.368 1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.110 -2.486 1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.830 -3.260 3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.916 -4.891 2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.290 -5.333 2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.118 -4.515 0.850 1.00 0.00 H new ATOM 517 N CYS A 36 -2.688 1.913 1.381 1.00 0.00 N ATOM 518 CA CYS A 36 -2.882 2.934 0.313 1.00 0.00 C ATOM 519 C CYS A 36 -1.883 2.701 -0.824 1.00 0.00 C ATOM 520 O CYS A 36 -0.686 2.794 -0.646 1.00 0.00 O ATOM 521 CB CYS A 36 -2.666 4.337 0.881 1.00 0.00 C ATOM 522 SG CYS A 36 -4.108 4.877 1.843 1.00 0.00 S ATOM 0 H CYS A 36 -1.886 2.070 1.991 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.899 2.846 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.778 4.345 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.483 5.039 0.067 1.00 0.00 H new ATOM 527 N TYR A 37 -2.377 2.412 -1.995 1.00 0.00 N ATOM 528 CA TYR A 37 -1.489 2.184 -3.162 1.00 0.00 C ATOM 529 C TYR A 37 -1.797 3.224 -4.249 1.00 0.00 C ATOM 530 O TYR A 37 -2.813 3.137 -4.910 1.00 0.00 O ATOM 531 CB TYR A 37 -1.743 0.786 -3.718 1.00 0.00 C ATOM 532 CG TYR A 37 -1.045 -0.248 -2.866 1.00 0.00 C ATOM 533 CD1 TYR A 37 -1.283 -0.312 -1.488 1.00 0.00 C ATOM 534 CD2 TYR A 37 -0.149 -1.145 -3.462 1.00 0.00 C ATOM 535 CE1 TYR A 37 -0.628 -1.274 -0.708 1.00 0.00 C ATOM 536 CE2 TYR A 37 0.506 -2.106 -2.683 1.00 0.00 C ATOM 537 CZ TYR A 37 0.266 -2.170 -1.306 1.00 0.00 C ATOM 538 OH TYR A 37 0.912 -3.117 -0.538 1.00 0.00 O ATOM 0 H TYR A 37 -3.374 2.323 -2.193 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.448 2.276 -2.854 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.814 0.585 -3.742 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.384 0.724 -4.745 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.971 0.380 -1.026 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.037 -1.095 -4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.813 -1.324 0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.196 -2.797 -3.144 1.00 0.00 H new ATOM 0 HH TYR A 37 1.496 -3.659 -1.109 1.00 0.00 H new ATOM 548 N PRO A 38 -0.913 4.182 -4.400 1.00 0.00 N ATOM 549 CA PRO A 38 -1.082 5.250 -5.403 1.00 0.00 C ATOM 550 C PRO A 38 -1.162 4.648 -6.809 1.00 0.00 C ATOM 551 O PRO A 38 -0.338 3.846 -7.199 1.00 0.00 O ATOM 552 CB PRO A 38 0.169 6.127 -5.259 1.00 0.00 C ATOM 553 CG PRO A 38 1.040 5.524 -4.127 1.00 0.00 C ATOM 554 CD PRO A 38 0.315 4.280 -3.591 1.00 0.00 C ATOM 0 HA PRO A 38 -1.999 5.820 -5.252 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.726 6.156 -6.196 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.109 7.154 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.027 5.258 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.189 6.253 -3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.931 3.387 -3.697 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.083 4.383 -2.531 1.00 0.00 H new ATOM 562 N HIS A 39 -2.149 5.029 -7.571 1.00 0.00 N ATOM 563 CA HIS A 39 -2.281 4.480 -8.950 1.00 0.00 C ATOM 564 C HIS A 39 -2.315 5.631 -9.958 1.00 0.00 C ATOM 565 O HIS A 39 -1.767 5.466 -11.036 1.00 0.00 O ATOM 566 CB HIS A 39 -3.577 3.672 -9.057 1.00 0.00 C ATOM 567 CG HIS A 39 -3.284 2.218 -8.806 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.683 1.222 -9.683 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.632 1.577 -7.782 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.272 0.046 -9.175 1.00 0.00 C ATOM 571 NE2 HIS A 39 -2.625 0.205 -8.017 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.887 6.659 -9.634 1.00 0.00 O ATOM 0 H HIS A 39 -2.870 5.697 -7.299 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.430 3.833 -9.165 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.306 4.037 -8.334 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.017 3.800 -10.046 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.191 2.063 -6.924 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.444 -0.910 -9.646 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.214 -0.522 -7.431 1.00 0.00 H new TER 580 HIS A 39