USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 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 Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 150:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.18 K(o=-0.18,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= -0.154 (180deg=-0.952) USER MOD Single : A 8 THR OG1 : rot -19:sc= 0.123 USER MOD Single : A 9 SER OG : rot 180:sc= -0.416 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.0044) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00493 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 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.549 -3.298 5.909 1.00 0.00 N ATOM 2 CA THR A 1 1.369 -2.402 6.070 1.00 0.00 C ATOM 3 C THR A 1 1.734 -0.993 5.601 1.00 0.00 C ATOM 4 O THR A 1 2.750 -0.447 5.981 1.00 0.00 O ATOM 5 CB THR A 1 0.960 -2.359 7.544 1.00 0.00 C ATOM 6 OG1 THR A 1 0.484 -3.639 7.938 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.145 -1.320 7.737 1.00 0.00 C ATOM 0 H1 THR A 1 2.303 -4.257 6.227 1.00 0.00 H new ATOM 0 H2 THR A 1 2.829 -3.327 4.908 1.00 0.00 H new ATOM 0 H3 THR A 1 3.340 -2.936 6.479 1.00 0.00 H new ATOM 0 HA THR A 1 0.539 -2.781 5.474 1.00 0.00 H new ATOM 0 HB THR A 1 1.821 -2.087 8.154 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.672 -3.779 8.890 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.436 -1.289 8.787 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.221 -0.339 7.433 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.008 -1.590 7.129 1.00 0.00 H new ATOM 17 N ILE A 2 0.913 -0.399 4.780 1.00 0.00 N ATOM 18 CA ILE A 2 1.218 0.974 4.291 1.00 0.00 C ATOM 19 C ILE A 2 0.458 2.000 5.134 1.00 0.00 C ATOM 20 O ILE A 2 0.990 3.027 5.505 1.00 0.00 O ATOM 21 CB ILE A 2 0.793 1.099 2.827 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.703 0.226 1.960 1.00 0.00 C ATOM 23 CG2 ILE A 2 0.914 2.558 2.383 1.00 0.00 C ATOM 24 CD1 ILE A 2 1.197 0.233 0.516 1.00 0.00 C ATOM 0 H ILE A 2 0.046 -0.804 4.427 1.00 0.00 H new ATOM 0 HA ILE A 2 2.289 1.160 4.376 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.241 0.771 2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.726 0.599 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.720 -0.794 2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.611 2.647 1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.269 3.182 3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.948 2.886 2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.846 -0.389 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.181 -0.160 0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.203 1.254 0.133 1.00 0.00 H new ATOM 36 N ILE A 3 -0.781 1.729 5.447 1.00 0.00 N ATOM 37 CA ILE A 3 -1.565 2.686 6.267 1.00 0.00 C ATOM 38 C ILE A 3 -1.597 2.181 7.717 1.00 0.00 C ATOM 39 O ILE A 3 -1.471 1.001 7.977 1.00 0.00 O ATOM 40 CB ILE A 3 -2.999 2.840 5.688 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.066 2.586 6.763 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.224 1.853 4.541 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.396 3.198 6.320 1.00 0.00 C ATOM 0 H ILE A 3 -1.281 0.885 5.168 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.097 3.670 6.245 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.090 3.864 5.325 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.184 1.515 6.927 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.752 3.021 7.712 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.233 1.976 4.148 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.501 2.045 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.099 0.834 4.908 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.152 3.017 7.084 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.273 4.272 6.178 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.712 2.742 5.382 1.00 0.00 H new ATOM 55 N ASN A 4 -1.769 3.067 8.659 1.00 0.00 N ATOM 56 CA ASN A 4 -1.815 2.638 10.086 1.00 0.00 C ATOM 57 C ASN A 4 -3.267 2.638 10.566 1.00 0.00 C ATOM 58 O ASN A 4 -3.700 3.536 11.260 1.00 0.00 O ATOM 59 CB ASN A 4 -0.995 3.606 10.942 1.00 0.00 C ATOM 60 CG ASN A 4 -1.141 5.028 10.396 1.00 0.00 C ATOM 61 OD1 ASN A 4 -0.566 5.363 9.380 1.00 0.00 O ATOM 62 ND2 ASN A 4 -1.892 5.883 11.034 1.00 0.00 N ATOM 0 H ASN A 4 -1.880 4.069 8.503 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.398 1.635 10.178 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.333 3.567 11.977 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.054 3.311 10.938 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.997 6.834 10.680 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.375 5.601 11.887 1.00 0.00 H new ATOM 69 N VAL A 5 -4.024 1.641 10.199 1.00 0.00 N ATOM 70 CA VAL A 5 -5.448 1.591 10.631 1.00 0.00 C ATOM 71 C VAL A 5 -5.953 0.148 10.580 1.00 0.00 C ATOM 72 O VAL A 5 -5.572 -0.622 9.721 1.00 0.00 O ATOM 73 CB VAL A 5 -6.290 2.454 9.691 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.712 2.572 10.242 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.669 3.849 9.587 1.00 0.00 C ATOM 0 H VAL A 5 -3.718 0.860 9.619 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.530 1.966 11.651 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.319 1.993 8.704 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.312 3.187 9.572 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.156 1.580 10.319 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.683 3.033 11.229 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.269 4.465 8.917 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.640 4.309 10.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.655 3.768 9.195 1.00 0.00 H new ATOM 85 N LYS A 6 -6.813 -0.223 11.489 1.00 0.00 N ATOM 86 CA LYS A 6 -7.346 -1.613 11.486 1.00 0.00 C ATOM 87 C LYS A 6 -8.535 -1.690 10.525 1.00 0.00 C ATOM 88 O LYS A 6 -9.073 -0.682 10.111 1.00 0.00 O ATOM 89 CB LYS A 6 -7.790 -1.994 12.895 1.00 0.00 C ATOM 90 CG LYS A 6 -6.642 -2.702 13.619 1.00 0.00 C ATOM 91 CD LYS A 6 -6.602 -2.247 15.079 1.00 0.00 C ATOM 92 CE LYS A 6 -5.488 -2.993 15.815 1.00 0.00 C ATOM 93 NZ LYS A 6 -5.670 -4.461 15.635 1.00 0.00 N ATOM 0 H LYS A 6 -7.169 0.377 12.233 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.570 -2.306 11.160 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.087 -1.103 13.447 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.662 -2.646 12.849 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.777 -3.782 13.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.695 -2.475 13.130 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.431 -1.172 15.131 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.562 -2.440 15.558 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.515 -2.687 15.431 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.506 -2.741 16.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.328 -4.960 16.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.679 -4.671 15.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.131 -4.778 14.804 1.00 0.00 H new ATOM 107 N CYS A 7 -8.934 -2.872 10.144 1.00 0.00 N ATOM 108 CA CYS A 7 -10.069 -2.997 9.185 1.00 0.00 C ATOM 109 C CYS A 7 -10.748 -4.353 9.303 1.00 0.00 C ATOM 110 O CYS A 7 -10.170 -5.325 9.747 1.00 0.00 O ATOM 111 CB CYS A 7 -9.520 -2.897 7.766 1.00 0.00 C ATOM 112 SG CYS A 7 -8.016 -3.897 7.678 1.00 0.00 S ATOM 0 H CYS A 7 -8.526 -3.754 10.453 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.787 -2.208 9.408 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.257 -3.253 7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.303 -1.859 7.513 1.00 0.00 H new ATOM 117 N THR A 8 -11.955 -4.425 8.836 1.00 0.00 N ATOM 118 CA THR A 8 -12.686 -5.713 8.824 1.00 0.00 C ATOM 119 C THR A 8 -12.846 -6.124 7.358 1.00 0.00 C ATOM 120 O THR A 8 -13.199 -7.243 7.041 1.00 0.00 O ATOM 121 CB THR A 8 -14.062 -5.541 9.472 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.757 -6.780 9.440 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.860 -4.486 8.705 1.00 0.00 C ATOM 0 H THR A 8 -12.474 -3.634 8.456 1.00 0.00 H new ATOM 0 HA THR A 8 -12.143 -6.473 9.385 1.00 0.00 H new ATOM 0 HB THR A 8 -13.940 -5.220 10.506 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.357 -7.362 8.760 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.840 -4.364 9.167 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.326 -3.536 8.731 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.984 -4.805 7.670 1.00 0.00 H new ATOM 131 N SER A 9 -12.573 -5.207 6.462 1.00 0.00 N ATOM 132 CA SER A 9 -12.683 -5.494 5.006 1.00 0.00 C ATOM 133 C SER A 9 -12.027 -4.343 4.239 1.00 0.00 C ATOM 134 O SER A 9 -12.199 -3.195 4.598 1.00 0.00 O ATOM 135 CB SER A 9 -14.157 -5.595 4.610 1.00 0.00 C ATOM 136 OG SER A 9 -14.782 -4.332 4.802 1.00 0.00 O ATOM 0 H SER A 9 -12.274 -4.258 6.686 1.00 0.00 H new ATOM 0 HA SER A 9 -12.188 -6.437 4.772 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.245 -5.903 3.568 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.656 -6.356 5.211 1.00 0.00 H new ATOM 0 HG SER A 9 -15.726 -4.392 4.548 1.00 0.00 H new ATOM 142 N PRO A 10 -11.304 -4.669 3.203 1.00 0.00 N ATOM 143 CA PRO A 10 -10.631 -3.652 2.381 1.00 0.00 C ATOM 144 C PRO A 10 -11.664 -2.681 1.805 1.00 0.00 C ATOM 145 O PRO A 10 -11.331 -1.616 1.325 1.00 0.00 O ATOM 146 CB PRO A 10 -9.927 -4.443 1.272 1.00 0.00 C ATOM 147 CG PRO A 10 -10.196 -5.948 1.529 1.00 0.00 C ATOM 148 CD PRO A 10 -11.095 -6.059 2.770 1.00 0.00 C ATOM 0 HA PRO A 10 -9.923 -3.050 2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.304 -4.148 0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.856 -4.239 1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.680 -6.403 0.665 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.259 -6.482 1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.040 -6.546 2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.619 -6.651 3.552 1.00 0.00 H new ATOM 156 N LYS A 11 -12.920 -3.035 1.863 1.00 0.00 N ATOM 157 CA LYS A 11 -13.973 -2.126 1.336 1.00 0.00 C ATOM 158 C LYS A 11 -13.990 -0.849 2.179 1.00 0.00 C ATOM 159 O LYS A 11 -14.008 0.249 1.661 1.00 0.00 O ATOM 160 CB LYS A 11 -15.337 -2.817 1.424 1.00 0.00 C ATOM 161 CG LYS A 11 -16.169 -2.467 0.189 1.00 0.00 C ATOM 162 CD LYS A 11 -17.246 -3.533 -0.020 1.00 0.00 C ATOM 163 CE LYS A 11 -18.474 -3.188 0.825 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.581 -4.147 1.961 1.00 0.00 N ATOM 0 H LYS A 11 -13.260 -3.914 2.253 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.763 -1.880 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.205 -3.897 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.858 -2.502 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.631 -1.488 0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.527 -2.406 -0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.520 -3.587 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.862 -4.514 0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.394 -2.168 1.202 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.374 -3.232 0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.416 -3.913 2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.676 -5.114 1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.726 -4.084 2.550 1.00 0.00 H new ATOM 178 N GLN A 12 -13.972 -0.988 3.478 1.00 0.00 N ATOM 179 CA GLN A 12 -13.974 0.211 4.359 1.00 0.00 C ATOM 180 C GLN A 12 -12.602 0.884 4.292 1.00 0.00 C ATOM 181 O GLN A 12 -12.384 1.933 4.865 1.00 0.00 O ATOM 182 CB GLN A 12 -14.258 -0.219 5.798 1.00 0.00 C ATOM 183 CG GLN A 12 -15.452 -1.172 5.817 1.00 0.00 C ATOM 184 CD GLN A 12 -16.257 -0.956 7.099 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.437 -0.671 7.048 1.00 0.00 O ATOM 186 NE2 GLN A 12 -15.666 -1.081 8.256 1.00 0.00 N ATOM 0 H GLN A 12 -13.956 -1.884 3.966 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.743 0.910 4.029 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.381 -0.708 6.223 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.466 0.655 6.416 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.083 -0.999 4.945 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.108 -2.205 5.761 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.675 -1.320 8.299 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.195 -0.939 9.117 1.00 0.00 H new ATOM 195 N CYS A 13 -11.674 0.282 3.602 1.00 0.00 N ATOM 196 CA CYS A 13 -10.315 0.867 3.499 1.00 0.00 C ATOM 197 C CYS A 13 -10.247 1.816 2.303 1.00 0.00 C ATOM 198 O CYS A 13 -9.456 2.734 2.271 1.00 0.00 O ATOM 199 CB CYS A 13 -9.315 -0.266 3.299 1.00 0.00 C ATOM 200 SG CYS A 13 -9.260 -1.289 4.790 1.00 0.00 S ATOM 0 H CYS A 13 -11.803 -0.598 3.102 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.083 1.423 4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.602 -0.872 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.326 0.140 3.087 1.00 0.00 H new ATOM 205 N LEU A 14 -11.064 1.591 1.314 1.00 0.00 N ATOM 206 CA LEU A 14 -11.060 2.448 0.116 1.00 0.00 C ATOM 207 C LEU A 14 -11.515 3.885 0.418 1.00 0.00 C ATOM 208 O LEU A 14 -10.907 4.821 -0.060 1.00 0.00 O ATOM 209 CB LEU A 14 -11.989 1.818 -0.889 1.00 0.00 C ATOM 210 CG LEU A 14 -11.225 0.719 -1.603 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.642 -0.635 -1.042 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.533 0.789 -3.089 1.00 0.00 C ATOM 0 H LEU A 14 -11.745 0.832 1.293 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.041 2.521 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.869 1.410 -0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.342 2.563 -1.602 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.153 0.848 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.094 -1.426 -1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.419 -0.671 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.712 -0.778 -1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.988 0.002 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.603 0.654 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.229 1.761 -3.478 1.00 0.00 H new ATOM 224 N PRO A 15 -12.579 4.033 1.175 1.00 0.00 N ATOM 225 CA PRO A 15 -13.109 5.369 1.500 1.00 0.00 C ATOM 226 C PRO A 15 -12.021 6.246 2.135 1.00 0.00 C ATOM 227 O PRO A 15 -11.768 7.338 1.667 1.00 0.00 O ATOM 228 CB PRO A 15 -14.270 5.112 2.469 1.00 0.00 C ATOM 229 CG PRO A 15 -14.450 3.577 2.586 1.00 0.00 C ATOM 230 CD PRO A 15 -13.328 2.909 1.771 1.00 0.00 C ATOM 0 HA PRO A 15 -13.444 5.909 0.614 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.058 5.548 3.445 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.185 5.578 2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.402 3.265 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.427 3.277 2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.687 2.298 2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.734 2.252 1.002 1.00 0.00 H new ATOM 238 N PRO A 16 -11.400 5.744 3.172 1.00 0.00 N ATOM 239 CA PRO A 16 -10.327 6.481 3.864 1.00 0.00 C ATOM 240 C PRO A 16 -9.142 6.670 2.918 1.00 0.00 C ATOM 241 O PRO A 16 -8.554 7.729 2.834 1.00 0.00 O ATOM 242 CB PRO A 16 -9.927 5.580 5.039 1.00 0.00 C ATOM 243 CG PRO A 16 -10.772 4.283 4.948 1.00 0.00 C ATOM 244 CD PRO A 16 -11.708 4.418 3.738 1.00 0.00 C ATOM 0 HA PRO A 16 -10.644 7.470 4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.863 5.347 4.997 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.105 6.087 5.987 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.125 3.413 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.348 4.137 5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.531 3.626 3.010 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.754 4.348 4.037 1.00 0.00 H new ATOM 252 N CYS A 17 -8.789 5.633 2.213 1.00 0.00 N ATOM 253 CA CYS A 17 -7.639 5.715 1.268 1.00 0.00 C ATOM 254 C CYS A 17 -8.023 6.543 0.040 1.00 0.00 C ATOM 255 O CYS A 17 -7.189 6.884 -0.773 1.00 0.00 O ATOM 256 CB CYS A 17 -7.258 4.306 0.812 1.00 0.00 C ATOM 257 SG CYS A 17 -5.613 4.349 0.058 1.00 0.00 S ATOM 0 H CYS A 17 -9.251 4.724 2.250 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.798 6.188 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.264 3.622 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.990 3.932 0.096 1.00 0.00 H new ATOM 262 N LYS A 18 -9.277 6.859 -0.113 1.00 0.00 N ATOM 263 CA LYS A 18 -9.699 7.655 -1.298 1.00 0.00 C ATOM 264 C LYS A 18 -9.793 9.133 -0.914 1.00 0.00 C ATOM 265 O LYS A 18 -9.943 9.995 -1.756 1.00 0.00 O ATOM 266 CB LYS A 18 -11.057 7.150 -1.788 1.00 0.00 C ATOM 267 CG LYS A 18 -11.651 8.139 -2.790 1.00 0.00 C ATOM 268 CD LYS A 18 -12.624 7.405 -3.721 1.00 0.00 C ATOM 269 CE LYS A 18 -13.540 6.490 -2.902 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.963 6.856 -3.153 1.00 0.00 N ATOM 0 H LYS A 18 -10.027 6.602 0.529 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.966 7.544 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.944 6.171 -2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.734 7.024 -0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.170 8.939 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.856 8.604 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.221 8.126 -4.279 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.068 6.818 -4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.368 5.448 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.311 6.585 -1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.585 6.235 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.122 7.845 -2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.177 6.744 -4.165 1.00 0.00 H new ATOM 284 N ALA A 19 -9.696 9.433 0.353 1.00 0.00 N ATOM 285 CA ALA A 19 -9.769 10.855 0.791 1.00 0.00 C ATOM 286 C ALA A 19 -8.351 11.393 1.005 1.00 0.00 C ATOM 287 O ALA A 19 -8.159 12.478 1.517 1.00 0.00 O ATOM 288 CB ALA A 19 -10.554 10.947 2.100 1.00 0.00 C ATOM 0 H ALA A 19 -9.569 8.754 1.103 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.272 11.447 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.607 11.988 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.562 10.562 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.053 10.357 2.867 1.00 0.00 H new ATOM 294 N GLN A 20 -7.354 10.640 0.618 1.00 0.00 N ATOM 295 CA GLN A 20 -5.949 11.106 0.799 1.00 0.00 C ATOM 296 C GLN A 20 -5.303 11.327 -0.571 1.00 0.00 C ATOM 297 O GLN A 20 -4.855 12.410 -0.889 1.00 0.00 O ATOM 298 CB GLN A 20 -5.160 10.047 1.571 1.00 0.00 C ATOM 299 CG GLN A 20 -3.999 10.712 2.313 1.00 0.00 C ATOM 300 CD GLN A 20 -4.055 10.335 3.795 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.096 9.828 4.342 1.00 0.00 O ATOM 302 NE2 GLN A 20 -5.146 10.562 4.473 1.00 0.00 N ATOM 0 H GLN A 20 -7.453 9.722 0.184 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.944 12.043 1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.813 9.537 2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.780 9.290 0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.049 10.395 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.054 11.795 2.200 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.952 10.988 4.015 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.193 10.314 5.461 1.00 0.00 H new ATOM 311 N PHE A 21 -5.259 10.309 -1.388 1.00 0.00 N ATOM 312 CA PHE A 21 -4.650 10.462 -2.739 1.00 0.00 C ATOM 313 C PHE A 21 -5.710 11.011 -3.691 1.00 0.00 C ATOM 314 O PHE A 21 -5.586 12.092 -4.232 1.00 0.00 O ATOM 315 CB PHE A 21 -4.192 9.098 -3.262 1.00 0.00 C ATOM 316 CG PHE A 21 -3.483 8.326 -2.176 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.226 7.609 -1.232 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.085 8.313 -2.121 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.574 6.883 -0.232 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.432 7.585 -1.121 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.177 6.870 -0.174 1.00 0.00 C ATOM 0 H PHE A 21 -5.619 9.378 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.796 11.136 -2.677 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.052 8.531 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.526 9.234 -4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.305 7.617 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.510 8.865 -2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.149 6.331 0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.353 7.574 -1.079 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.673 6.310 0.600 1.00 0.00 H new ATOM 331 N GLY A 22 -6.754 10.257 -3.893 1.00 0.00 N ATOM 332 CA GLY A 22 -7.844 10.696 -4.805 1.00 0.00 C ATOM 333 C GLY A 22 -8.846 9.550 -4.946 1.00 0.00 C ATOM 334 O GLY A 22 -8.895 8.658 -4.123 1.00 0.00 O ATOM 0 H GLY A 22 -6.899 9.345 -3.460 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.336 11.584 -4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.437 10.966 -5.780 1.00 0.00 H new ATOM 338 N GLN A 23 -9.640 9.556 -5.978 1.00 0.00 N ATOM 339 CA GLN A 23 -10.625 8.453 -6.153 1.00 0.00 C ATOM 340 C GLN A 23 -9.961 7.293 -6.901 1.00 0.00 C ATOM 341 O GLN A 23 -10.598 6.316 -7.241 1.00 0.00 O ATOM 342 CB GLN A 23 -11.822 8.957 -6.958 1.00 0.00 C ATOM 343 CG GLN A 23 -12.875 7.850 -7.051 1.00 0.00 C ATOM 344 CD GLN A 23 -14.179 8.427 -7.606 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.205 9.535 -8.103 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.271 7.715 -7.541 1.00 0.00 N ATOM 0 H GLN A 23 -9.651 10.272 -6.704 1.00 0.00 H new ATOM 0 HA GLN A 23 -10.964 8.112 -5.175 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.248 9.840 -6.482 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.503 9.255 -7.957 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.517 7.047 -7.696 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.048 7.415 -6.067 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.249 6.785 -7.124 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.146 8.089 -7.908 1.00 0.00 H new ATOM 355 N SER A 24 -8.686 7.395 -7.167 1.00 0.00 N ATOM 356 CA SER A 24 -7.988 6.306 -7.899 1.00 0.00 C ATOM 357 C SER A 24 -7.066 5.536 -6.948 1.00 0.00 C ATOM 358 O SER A 24 -6.591 4.465 -7.266 1.00 0.00 O ATOM 359 CB SER A 24 -7.155 6.918 -9.022 1.00 0.00 C ATOM 360 OG SER A 24 -6.460 8.053 -8.526 1.00 0.00 O ATOM 0 H SER A 24 -8.099 8.188 -6.907 1.00 0.00 H new ATOM 0 HA SER A 24 -8.727 5.618 -8.310 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.447 6.184 -9.407 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.799 7.206 -9.853 1.00 0.00 H new ATOM 0 HG SER A 24 -5.923 8.447 -9.244 1.00 0.00 H new ATOM 366 N ALA A 25 -6.804 6.071 -5.785 1.00 0.00 N ATOM 367 CA ALA A 25 -5.908 5.361 -4.830 1.00 0.00 C ATOM 368 C ALA A 25 -6.399 3.925 -4.638 1.00 0.00 C ATOM 369 O ALA A 25 -7.503 3.692 -4.187 1.00 0.00 O ATOM 370 CB ALA A 25 -5.924 6.090 -3.485 1.00 0.00 C ATOM 0 H ALA A 25 -7.170 6.965 -5.457 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.892 5.345 -5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.269 5.573 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.574 7.113 -3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.940 6.104 -3.091 1.00 0.00 H new ATOM 376 N GLY A 26 -5.587 2.957 -4.970 1.00 0.00 N ATOM 377 CA GLY A 26 -6.015 1.537 -4.796 1.00 0.00 C ATOM 378 C GLY A 26 -5.583 1.056 -3.415 1.00 0.00 C ATOM 379 O GLY A 26 -4.412 1.019 -3.099 1.00 0.00 O ATOM 0 H GLY A 26 -4.650 3.086 -5.352 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.097 1.454 -4.903 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.569 0.912 -5.569 1.00 0.00 H new ATOM 383 N ALA A 27 -6.516 0.698 -2.582 1.00 0.00 N ATOM 384 CA ALA A 27 -6.145 0.239 -1.215 1.00 0.00 C ATOM 385 C ALA A 27 -6.764 -1.129 -0.921 1.00 0.00 C ATOM 386 O ALA A 27 -7.680 -1.570 -1.587 1.00 0.00 O ATOM 387 CB ALA A 27 -6.649 1.258 -0.191 1.00 0.00 C ATOM 0 H ALA A 27 -7.515 0.703 -2.786 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.060 0.151 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.381 0.928 0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.193 2.228 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.733 1.345 -0.267 1.00 0.00 H new ATOM 393 N LYS A 28 -6.265 -1.800 0.084 1.00 0.00 N ATOM 394 CA LYS A 28 -6.811 -3.139 0.446 1.00 0.00 C ATOM 395 C LYS A 28 -6.564 -3.400 1.935 1.00 0.00 C ATOM 396 O LYS A 28 -5.991 -2.587 2.629 1.00 0.00 O ATOM 397 CB LYS A 28 -6.110 -4.219 -0.376 1.00 0.00 C ATOM 398 CG LYS A 28 -6.426 -4.026 -1.861 1.00 0.00 C ATOM 399 CD LYS A 28 -6.305 -5.369 -2.584 1.00 0.00 C ATOM 400 CE LYS A 28 -4.852 -5.590 -3.010 1.00 0.00 C ATOM 401 NZ LYS A 28 -4.816 -6.072 -4.420 1.00 0.00 N ATOM 0 H LYS A 28 -5.498 -1.475 0.672 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.881 -3.162 0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.033 -4.170 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.437 -5.207 -0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.432 -3.625 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.740 -3.301 -2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.630 -6.177 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.957 -5.384 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.289 -4.661 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.376 -6.318 -2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.829 -6.222 -4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.339 -6.968 -4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.255 -5.362 -5.041 1.00 0.00 H new ATOM 415 N CYS A 29 -6.997 -4.524 2.435 1.00 0.00 N ATOM 416 CA CYS A 29 -6.795 -4.830 3.870 1.00 0.00 C ATOM 417 C CYS A 29 -6.685 -6.333 4.094 1.00 0.00 C ATOM 418 O CYS A 29 -7.575 -7.094 3.772 1.00 0.00 O ATOM 419 CB CYS A 29 -7.970 -4.249 4.670 1.00 0.00 C ATOM 420 SG CYS A 29 -8.318 -5.205 6.174 1.00 0.00 S ATOM 0 H CYS A 29 -7.485 -5.245 1.904 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.862 -4.378 4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.747 -3.217 4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.860 -4.228 4.041 1.00 0.00 H new ATOM 425 N MET A 30 -5.617 -6.749 4.703 1.00 0.00 N ATOM 426 CA MET A 30 -5.461 -8.185 5.021 1.00 0.00 C ATOM 427 C MET A 30 -6.059 -8.370 6.410 1.00 0.00 C ATOM 428 O MET A 30 -5.421 -8.059 7.393 1.00 0.00 O ATOM 429 CB MET A 30 -3.978 -8.563 5.029 1.00 0.00 C ATOM 430 CG MET A 30 -3.572 -9.070 3.644 1.00 0.00 C ATOM 431 SD MET A 30 -2.221 -10.261 3.810 1.00 0.00 S ATOM 432 CE MET A 30 -3.245 -11.750 3.900 1.00 0.00 C ATOM 0 H MET A 30 -4.843 -6.152 4.995 1.00 0.00 H new ATOM 0 HA MET A 30 -5.956 -8.818 4.284 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.373 -7.699 5.303 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.792 -9.332 5.778 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.425 -9.538 3.152 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.260 -8.235 3.016 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.605 -12.626 4.007 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.912 -11.681 4.759 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.836 -11.841 2.988 1.00 0.00 H new ATOM 442 N ASN A 31 -7.293 -8.829 6.473 1.00 0.00 N ATOM 443 CA ASN A 31 -8.022 -8.999 7.779 1.00 0.00 C ATOM 444 C ASN A 31 -7.197 -8.464 8.953 1.00 0.00 C ATOM 445 O ASN A 31 -6.763 -9.206 9.811 1.00 0.00 O ATOM 446 CB ASN A 31 -8.311 -10.483 8.005 1.00 0.00 C ATOM 447 CG ASN A 31 -9.724 -10.646 8.569 1.00 0.00 C ATOM 448 OD1 ASN A 31 -10.659 -10.901 7.836 1.00 0.00 O ATOM 449 ND2 ASN A 31 -9.920 -10.507 9.852 1.00 0.00 N ATOM 0 H ASN A 31 -7.837 -9.099 5.654 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.952 -8.432 7.727 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.217 -11.030 7.067 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.581 -10.906 8.695 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.858 -10.612 10.239 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.135 -10.293 10.468 1.00 0.00 H new ATOM 456 N GLY A 32 -6.976 -7.170 8.989 1.00 0.00 N ATOM 457 CA GLY A 32 -6.180 -6.588 10.097 1.00 0.00 C ATOM 458 C GLY A 32 -5.916 -5.093 9.864 1.00 0.00 C ATOM 459 O GLY A 32 -6.093 -4.289 10.757 1.00 0.00 O ATOM 0 H GLY A 32 -7.315 -6.501 8.298 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.710 -6.724 11.040 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.232 -7.118 10.185 1.00 0.00 H new ATOM 463 N LYS A 33 -5.488 -4.699 8.686 1.00 0.00 N ATOM 464 CA LYS A 33 -5.217 -3.253 8.449 1.00 0.00 C ATOM 465 C LYS A 33 -5.372 -2.939 6.964 1.00 0.00 C ATOM 466 O LYS A 33 -5.372 -3.824 6.130 1.00 0.00 O ATOM 467 CB LYS A 33 -3.805 -2.907 8.919 1.00 0.00 C ATOM 468 CG LYS A 33 -3.788 -2.831 10.449 1.00 0.00 C ATOM 469 CD LYS A 33 -2.386 -2.446 10.928 1.00 0.00 C ATOM 470 CE LYS A 33 -1.508 -3.697 10.993 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.615 -4.306 12.348 1.00 0.00 N ATOM 0 H LYS A 33 -5.318 -5.313 7.889 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.931 -2.653 9.014 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.098 -3.661 8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.490 -1.955 8.492 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.516 -2.097 10.795 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.078 -3.792 10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.946 -1.715 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.442 -1.976 11.910 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.821 -4.414 10.234 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.471 -3.438 10.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.019 -5.157 12.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.297 -3.621 13.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.604 -4.566 12.534 1.00 0.00 H new ATOM 485 N CYS A 34 -5.527 -1.690 6.631 1.00 0.00 N ATOM 486 CA CYS A 34 -5.711 -1.321 5.204 1.00 0.00 C ATOM 487 C CYS A 34 -4.358 -1.088 4.536 1.00 0.00 C ATOM 488 O CYS A 34 -3.316 -1.208 5.149 1.00 0.00 O ATOM 489 CB CYS A 34 -6.534 -0.044 5.119 1.00 0.00 C ATOM 490 SG CYS A 34 -8.071 -0.253 6.049 1.00 0.00 S ATOM 0 H CYS A 34 -5.534 -0.909 7.287 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.225 -2.135 4.692 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.965 0.795 5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.756 0.190 4.078 1.00 0.00 H new ATOM 495 N LYS A 35 -4.378 -0.756 3.278 1.00 0.00 N ATOM 496 CA LYS A 35 -3.113 -0.505 2.538 1.00 0.00 C ATOM 497 C LYS A 35 -3.392 0.509 1.437 1.00 0.00 C ATOM 498 O LYS A 35 -4.422 0.473 0.803 1.00 0.00 O ATOM 499 CB LYS A 35 -2.618 -1.808 1.912 1.00 0.00 C ATOM 500 CG LYS A 35 -1.283 -2.206 2.543 1.00 0.00 C ATOM 501 CD LYS A 35 -1.008 -3.686 2.268 1.00 0.00 C ATOM 502 CE LYS A 35 -0.409 -4.335 3.517 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.708 -5.795 3.507 1.00 0.00 N ATOM 0 H LYS A 35 -5.227 -0.646 2.724 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.352 -0.124 3.219 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.353 -2.598 2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.500 -1.684 0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.479 -1.594 2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.308 -2.024 3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.932 -4.193 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.322 -3.789 1.427 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.669 -4.173 3.543 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.822 -3.874 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.302 -6.238 4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.738 -5.938 3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.293 -6.228 2.657 1.00 0.00 H new ATOM 517 N CYS A 36 -2.494 1.417 1.210 1.00 0.00 N ATOM 518 CA CYS A 36 -2.729 2.434 0.151 1.00 0.00 C ATOM 519 C CYS A 36 -1.646 2.357 -0.926 1.00 0.00 C ATOM 520 O CYS A 36 -0.464 2.331 -0.644 1.00 0.00 O ATOM 521 CB CYS A 36 -2.740 3.825 0.780 1.00 0.00 C ATOM 522 SG CYS A 36 -4.331 4.090 1.600 1.00 0.00 S ATOM 0 H CYS A 36 -1.608 1.502 1.709 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.692 2.236 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.926 3.919 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.580 4.585 0.015 1.00 0.00 H new ATOM 527 N TYR A 37 -2.056 2.324 -2.166 1.00 0.00 N ATOM 528 CA TYR A 37 -1.095 2.253 -3.288 1.00 0.00 C ATOM 529 C TYR A 37 -1.313 3.455 -4.214 1.00 0.00 C ATOM 530 O TYR A 37 -2.165 3.417 -5.082 1.00 0.00 O ATOM 531 CB TYR A 37 -1.345 0.968 -4.068 1.00 0.00 C ATOM 532 CG TYR A 37 -0.778 -0.210 -3.313 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.602 -0.298 -3.090 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.629 -1.213 -2.838 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.129 -1.390 -2.392 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.101 -2.307 -2.141 1.00 0.00 C ATOM 537 CZ TYR A 37 0.277 -2.395 -1.917 1.00 0.00 C ATOM 538 OH TYR A 37 0.797 -3.473 -1.230 1.00 0.00 O ATOM 0 H TYR A 37 -3.036 2.344 -2.446 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.074 2.265 -2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.415 0.830 -4.225 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.884 1.035 -5.054 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.259 0.477 -3.457 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.693 -1.144 -3.009 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.193 -1.458 -2.219 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.758 -3.083 -1.776 1.00 0.00 H new ATOM 0 HH TYR A 37 0.070 -4.077 -0.970 1.00 0.00 H new ATOM 548 N PRO A 38 -0.541 4.489 -3.997 1.00 0.00 N ATOM 549 CA PRO A 38 -0.633 5.719 -4.803 1.00 0.00 C ATOM 550 C PRO A 38 -0.337 5.414 -6.275 1.00 0.00 C ATOM 551 O PRO A 38 0.434 4.531 -6.593 1.00 0.00 O ATOM 552 CB PRO A 38 0.436 6.653 -4.220 1.00 0.00 C ATOM 553 CG PRO A 38 1.128 5.905 -3.051 1.00 0.00 C ATOM 554 CD PRO A 38 0.481 4.517 -2.935 1.00 0.00 C ATOM 0 HA PRO A 38 -1.628 6.163 -4.768 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.164 6.925 -4.984 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.017 7.579 -3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.198 5.814 -3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.012 6.460 -2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.217 3.725 -3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.034 4.370 -1.952 1.00 0.00 H new ATOM 562 N HIS A 39 -0.943 6.142 -7.174 1.00 0.00 N ATOM 563 CA HIS A 39 -0.695 5.897 -8.623 1.00 0.00 C ATOM 564 C HIS A 39 -0.624 7.236 -9.359 1.00 0.00 C ATOM 565 O HIS A 39 -1.660 7.700 -9.806 1.00 0.00 O ATOM 566 CB HIS A 39 -1.835 5.055 -9.203 1.00 0.00 C ATOM 567 CG HIS A 39 -1.278 4.063 -10.187 1.00 0.00 C ATOM 568 ND1 HIS A 39 -0.262 3.180 -9.854 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.586 3.801 -11.500 1.00 0.00 C ATOM 570 CE1 HIS A 39 0.002 2.437 -10.944 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.776 2.773 -11.975 1.00 0.00 N ATOM 572 OXT HIS A 39 0.466 7.776 -9.462 1.00 0.00 O ATOM 0 H HIS A 39 -1.599 6.895 -6.967 1.00 0.00 H new ATOM 0 HA HIS A 39 0.247 5.363 -8.745 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.359 4.533 -8.402 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.564 5.700 -9.694 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.342 4.314 -12.076 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.753 1.662 -10.980 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.777 2.365 -12.910 1.00 0.00 H new TER 580 HIS A 39