USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.0195 K(o=-0.02,f=-1.1) USER MOD Single : A 4 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.19) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 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 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00839 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= -0.0258 K(o=-0.026,f=-0.76) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -149:sc= -0.133 (180deg=-0.491) USER MOD Single : A 37 TYR OH : rot 177:sc= -0.816 USER MOD Single : A 39 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.899 2.172 5.211 1.00 0.00 N ATOM 37 CA ILE A 3 -1.713 2.649 6.352 1.00 0.00 C ATOM 38 C ILE A 3 -1.753 1.569 7.436 1.00 0.00 C ATOM 39 O ILE A 3 -1.728 0.389 7.150 1.00 0.00 O ATOM 40 CB ILE A 3 -3.135 2.959 5.881 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.468 2.135 4.633 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.244 4.447 5.545 1.00 0.00 C ATOM 43 CD1 ILE A 3 -4.881 2.480 4.160 1.00 0.00 C ATOM 0 HA ILE A 3 -1.267 3.556 6.759 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.836 2.705 6.676 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.747 2.343 3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.397 1.071 4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.256 4.671 5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.017 5.038 6.432 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.536 4.694 4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.120 1.895 3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.596 2.249 4.950 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.935 3.542 3.920 1.00 0.00 H new ATOM 55 N ASN A 4 -1.810 1.961 8.681 1.00 0.00 N ATOM 56 CA ASN A 4 -1.844 0.952 9.776 1.00 0.00 C ATOM 57 C ASN A 4 -3.160 1.070 10.550 1.00 0.00 C ATOM 58 O ASN A 4 -3.212 0.839 11.742 1.00 0.00 O ATOM 59 CB ASN A 4 -0.671 1.186 10.730 1.00 0.00 C ATOM 60 CG ASN A 4 -0.323 2.675 10.769 1.00 0.00 C ATOM 61 OD1 ASN A 4 -1.091 3.479 11.259 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.812 3.081 10.269 1.00 0.00 N ATOM 0 H ASN A 4 -1.834 2.934 8.985 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.767 -0.045 9.343 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.929 0.837 11.730 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.195 0.609 10.405 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.053 4.072 10.290 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.458 2.407 9.857 1.00 0.00 H new ATOM 69 N VAL A 5 -4.225 1.423 9.883 1.00 0.00 N ATOM 70 CA VAL A 5 -5.534 1.546 10.585 1.00 0.00 C ATOM 71 C VAL A 5 -6.172 0.159 10.703 1.00 0.00 C ATOM 72 O VAL A 5 -5.800 -0.761 10.004 1.00 0.00 O ATOM 73 CB VAL A 5 -6.458 2.465 9.784 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.880 2.373 10.339 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.961 3.908 9.896 1.00 0.00 C ATOM 0 H VAL A 5 -4.245 1.631 8.885 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.380 1.966 11.579 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.457 2.158 8.738 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.537 3.028 9.767 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.235 1.345 10.261 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.883 2.679 11.385 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.618 4.564 9.326 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.962 4.213 10.942 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.948 3.976 9.500 1.00 0.00 H new ATOM 85 N LYS A 6 -7.126 -0.002 11.579 1.00 0.00 N ATOM 86 CA LYS A 6 -7.776 -1.327 11.731 1.00 0.00 C ATOM 87 C LYS A 6 -8.882 -1.465 10.682 1.00 0.00 C ATOM 88 O LYS A 6 -9.420 -0.486 10.204 1.00 0.00 O ATOM 89 CB LYS A 6 -8.358 -1.432 13.136 1.00 0.00 C ATOM 90 CG LYS A 6 -9.633 -0.593 13.237 1.00 0.00 C ATOM 91 CD LYS A 6 -10.276 -0.806 14.609 1.00 0.00 C ATOM 92 CE LYS A 6 -11.724 -1.265 14.433 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.641 -0.273 15.061 1.00 0.00 N ATOM 0 H LYS A 6 -7.481 0.730 12.195 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.050 -2.127 11.585 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.578 -2.473 13.371 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.627 -1.088 13.868 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.399 0.462 13.093 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.331 -0.876 12.449 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.714 -1.550 15.173 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.245 0.120 15.184 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.957 -1.371 13.373 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.864 -2.245 14.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.626 -0.586 14.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.424 -0.193 16.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.514 0.654 14.606 1.00 0.00 H new ATOM 107 N CYS A 7 -9.205 -2.670 10.293 1.00 0.00 N ATOM 108 CA CYS A 7 -10.251 -2.853 9.244 1.00 0.00 C ATOM 109 C CYS A 7 -10.901 -4.226 9.336 1.00 0.00 C ATOM 110 O CYS A 7 -10.386 -5.145 9.941 1.00 0.00 O ATOM 111 CB CYS A 7 -9.584 -2.774 7.877 1.00 0.00 C ATOM 112 SG CYS A 7 -8.052 -3.734 7.949 1.00 0.00 S ATOM 0 H CYS A 7 -8.793 -3.531 10.653 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.007 -2.080 9.387 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.246 -3.169 7.106 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.373 -1.737 7.615 1.00 0.00 H new ATOM 117 N THR A 8 -12.008 -4.368 8.674 1.00 0.00 N ATOM 118 CA THR A 8 -12.704 -5.675 8.626 1.00 0.00 C ATOM 119 C THR A 8 -12.839 -6.082 7.153 1.00 0.00 C ATOM 120 O THR A 8 -13.243 -7.181 6.832 1.00 0.00 O ATOM 121 CB THR A 8 -14.090 -5.551 9.263 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.774 -4.443 8.692 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.943 -5.342 10.771 1.00 0.00 C ATOM 0 H THR A 8 -12.468 -3.620 8.155 1.00 0.00 H new ATOM 0 HA THR A 8 -12.139 -6.427 9.177 1.00 0.00 H new ATOM 0 HB THR A 8 -14.659 -6.463 9.079 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.663 -4.363 9.098 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.930 -5.254 11.224 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.419 -6.192 11.207 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.375 -4.431 10.958 1.00 0.00 H new ATOM 131 N SER A 9 -12.493 -5.189 6.254 1.00 0.00 N ATOM 132 CA SER A 9 -12.585 -5.496 4.796 1.00 0.00 C ATOM 133 C SER A 9 -11.851 -4.403 4.013 1.00 0.00 C ATOM 134 O SER A 9 -11.897 -3.247 4.383 1.00 0.00 O ATOM 135 CB SER A 9 -14.054 -5.530 4.370 1.00 0.00 C ATOM 136 OG SER A 9 -14.623 -4.240 4.541 1.00 0.00 O ATOM 0 H SER A 9 -12.149 -4.254 6.474 1.00 0.00 H new ATOM 0 HA SER A 9 -12.131 -6.466 4.594 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.135 -5.841 3.328 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.600 -6.262 4.965 1.00 0.00 H new ATOM 0 HG SER A 9 -15.564 -4.259 4.267 1.00 0.00 H new ATOM 142 N PRO A 10 -11.204 -4.794 2.946 1.00 0.00 N ATOM 143 CA PRO A 10 -10.466 -3.849 2.095 1.00 0.00 C ATOM 144 C PRO A 10 -11.426 -2.800 1.527 1.00 0.00 C ATOM 145 O PRO A 10 -11.015 -1.762 1.047 1.00 0.00 O ATOM 146 CB PRO A 10 -9.877 -4.710 0.971 1.00 0.00 C ATOM 147 CG PRO A 10 -10.289 -6.173 1.239 1.00 0.00 C ATOM 148 CD PRO A 10 -11.154 -6.196 2.507 1.00 0.00 C ATOM 0 HA PRO A 10 -9.692 -3.309 2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.248 -4.379 0.001 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.791 -4.616 0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.844 -6.574 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.407 -6.800 1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.152 -6.582 2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.717 -6.836 3.273 1.00 0.00 H new ATOM 156 N LYS A 11 -12.705 -3.061 1.584 1.00 0.00 N ATOM 157 CA LYS A 11 -13.691 -2.078 1.052 1.00 0.00 C ATOM 158 C LYS A 11 -13.651 -0.810 1.907 1.00 0.00 C ATOM 159 O LYS A 11 -13.663 0.294 1.399 1.00 0.00 O ATOM 160 CB LYS A 11 -15.095 -2.686 1.098 1.00 0.00 C ATOM 161 CG LYS A 11 -15.844 -2.342 -0.193 1.00 0.00 C ATOM 162 CD LYS A 11 -16.214 -3.631 -0.930 1.00 0.00 C ATOM 163 CE LYS A 11 -17.376 -3.356 -1.886 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.395 -4.435 -1.752 1.00 0.00 N ATOM 0 H LYS A 11 -13.108 -3.912 1.976 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.441 -1.830 0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.031 -3.768 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.641 -2.303 1.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.744 -1.772 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.222 -1.713 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.354 -4.005 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.493 -4.404 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.824 -2.388 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.013 -3.309 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.185 -4.249 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.963 -5.352 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.749 -4.459 -0.774 1.00 0.00 H new ATOM 178 N GLN A 12 -13.594 -0.958 3.203 1.00 0.00 N ATOM 179 CA GLN A 12 -13.543 0.239 4.088 1.00 0.00 C ATOM 180 C GLN A 12 -12.167 0.900 3.964 1.00 0.00 C ATOM 181 O GLN A 12 -11.914 1.943 4.535 1.00 0.00 O ATOM 182 CB GLN A 12 -13.772 -0.192 5.539 1.00 0.00 C ATOM 183 CG GLN A 12 -15.252 -0.513 5.749 1.00 0.00 C ATOM 184 CD GLN A 12 -15.451 -1.115 7.142 1.00 0.00 C ATOM 185 OE1 GLN A 12 -14.619 -1.861 7.618 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.526 -0.818 7.819 1.00 0.00 N ATOM 0 H GLN A 12 -13.581 -1.856 3.686 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.317 0.947 3.793 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.163 -1.066 5.770 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.461 0.602 6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.850 0.392 5.644 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.595 -1.212 4.987 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.224 -0.191 7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.668 -1.212 8.749 1.00 0.00 H new ATOM 195 N CYS A 13 -11.276 0.296 3.227 1.00 0.00 N ATOM 196 CA CYS A 13 -9.919 0.874 3.064 1.00 0.00 C ATOM 197 C CYS A 13 -9.924 1.910 1.938 1.00 0.00 C ATOM 198 O CYS A 13 -9.145 2.838 1.933 1.00 0.00 O ATOM 199 CB CYS A 13 -8.952 -0.250 2.704 1.00 0.00 C ATOM 200 SG CYS A 13 -8.906 -1.456 4.051 1.00 0.00 S ATOM 0 H CYS A 13 -11.434 -0.580 2.728 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.613 1.357 3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.267 -0.733 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.955 0.155 2.529 1.00 0.00 H new ATOM 205 N LEU A 14 -10.783 1.741 0.973 1.00 0.00 N ATOM 206 CA LEU A 14 -10.843 2.678 -0.162 1.00 0.00 C ATOM 207 C LEU A 14 -11.381 4.062 0.242 1.00 0.00 C ATOM 208 O LEU A 14 -10.833 5.063 -0.173 1.00 0.00 O ATOM 209 CB LEU A 14 -11.744 2.063 -1.203 1.00 0.00 C ATOM 210 CG LEU A 14 -10.925 1.056 -1.991 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.258 -0.351 -1.514 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.254 1.198 -3.467 1.00 0.00 C ATOM 0 H LEU A 14 -11.456 0.975 0.930 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.835 2.839 -0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.596 1.575 -0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.143 2.832 -1.865 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.861 1.239 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.671 -1.075 -2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.023 -0.441 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.319 -0.546 -1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.670 0.478 -4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.316 1.010 -3.623 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.012 2.208 -3.798 1.00 0.00 H new ATOM 224 N PRO A 15 -12.447 4.095 1.011 1.00 0.00 N ATOM 225 CA PRO A 15 -13.055 5.373 1.429 1.00 0.00 C ATOM 226 C PRO A 15 -12.019 6.267 2.119 1.00 0.00 C ATOM 227 O PRO A 15 -11.819 7.394 1.711 1.00 0.00 O ATOM 228 CB PRO A 15 -14.192 4.981 2.380 1.00 0.00 C ATOM 229 CG PRO A 15 -14.266 3.432 2.406 1.00 0.00 C ATOM 230 CD PRO A 15 -13.122 2.892 1.530 1.00 0.00 C ATOM 0 HA PRO A 15 -13.427 5.951 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.007 5.373 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.138 5.404 2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.173 3.062 3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.230 3.089 2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.437 2.273 2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.503 2.271 0.719 1.00 0.00 H new ATOM 238 N PRO A 16 -11.376 5.743 3.131 1.00 0.00 N ATOM 239 CA PRO A 16 -10.345 6.498 3.863 1.00 0.00 C ATOM 240 C PRO A 16 -9.154 6.732 2.937 1.00 0.00 C ATOM 241 O PRO A 16 -8.596 7.809 2.867 1.00 0.00 O ATOM 242 CB PRO A 16 -9.941 5.583 5.025 1.00 0.00 C ATOM 243 CG PRO A 16 -10.684 4.235 4.842 1.00 0.00 C ATOM 244 CD PRO A 16 -11.616 4.376 3.626 1.00 0.00 C ATOM 0 HA PRO A 16 -10.694 7.469 4.214 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.862 5.427 5.032 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.204 6.038 5.980 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.972 3.424 4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.257 3.989 5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.387 3.632 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.659 4.234 3.907 1.00 0.00 H new ATOM 252 N CYS A 17 -8.771 5.711 2.228 1.00 0.00 N ATOM 253 CA CYS A 17 -7.620 5.820 1.290 1.00 0.00 C ATOM 254 C CYS A 17 -8.032 6.629 0.059 1.00 0.00 C ATOM 255 O CYS A 17 -7.227 6.919 -0.800 1.00 0.00 O ATOM 256 CB CYS A 17 -7.200 4.419 0.846 1.00 0.00 C ATOM 257 SG CYS A 17 -5.538 4.491 0.135 1.00 0.00 S ATOM 0 H CYS A 17 -9.212 4.792 2.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.791 6.318 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.216 3.736 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.906 4.031 0.112 1.00 0.00 H new ATOM 262 N LYS A 18 -9.278 6.992 -0.036 1.00 0.00 N ATOM 263 CA LYS A 18 -9.733 7.779 -1.216 1.00 0.00 C ATOM 264 C LYS A 18 -9.788 9.261 -0.842 1.00 0.00 C ATOM 265 O LYS A 18 -9.963 10.118 -1.685 1.00 0.00 O ATOM 266 CB LYS A 18 -11.119 7.292 -1.643 1.00 0.00 C ATOM 267 CG LYS A 18 -11.747 8.295 -2.611 1.00 0.00 C ATOM 268 CD LYS A 18 -12.726 7.566 -3.537 1.00 0.00 C ATOM 269 CE LYS A 18 -13.730 6.763 -2.705 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.962 7.575 -2.495 1.00 0.00 N ATOM 0 H LYS A 18 -10.002 6.779 0.651 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.037 7.645 -2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.040 6.315 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.757 7.170 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.267 9.076 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.970 8.785 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.253 8.286 -4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.180 6.901 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.978 5.831 -3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.290 6.494 -1.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.645 7.030 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.718 8.452 -1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.384 7.810 -3.416 1.00 0.00 H new ATOM 284 N ALA A 19 -9.636 9.569 0.418 1.00 0.00 N ATOM 285 CA ALA A 19 -9.676 10.993 0.852 1.00 0.00 C ATOM 286 C ALA A 19 -8.246 11.523 0.998 1.00 0.00 C ATOM 287 O ALA A 19 -8.016 12.559 1.588 1.00 0.00 O ATOM 288 CB ALA A 19 -10.394 11.092 2.200 1.00 0.00 C ATOM 0 H ALA A 19 -9.485 8.893 1.167 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.209 11.585 0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.425 12.133 2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.411 10.713 2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.858 10.500 2.942 1.00 0.00 H new ATOM 294 N GLN A 20 -7.282 10.819 0.465 1.00 0.00 N ATOM 295 CA GLN A 20 -5.869 11.284 0.577 1.00 0.00 C ATOM 296 C GLN A 20 -5.244 11.364 -0.818 1.00 0.00 C ATOM 297 O GLN A 20 -4.770 12.401 -1.237 1.00 0.00 O ATOM 298 CB GLN A 20 -5.076 10.297 1.438 1.00 0.00 C ATOM 299 CG GLN A 20 -3.670 10.848 1.683 1.00 0.00 C ATOM 300 CD GLN A 20 -3.601 11.469 3.080 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.770 12.661 3.237 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.356 10.705 4.110 1.00 0.00 N ATOM 0 H GLN A 20 -7.412 9.944 -0.042 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.846 12.271 1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.586 10.136 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.017 9.329 0.940 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.934 10.049 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.424 11.595 0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.214 9.703 3.980 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.307 11.110 5.045 1.00 0.00 H new ATOM 311 N PHE A 21 -5.242 10.278 -1.543 1.00 0.00 N ATOM 312 CA PHE A 21 -4.655 10.295 -2.911 1.00 0.00 C ATOM 313 C PHE A 21 -5.720 10.772 -3.895 1.00 0.00 C ATOM 314 O PHE A 21 -5.438 11.457 -4.858 1.00 0.00 O ATOM 315 CB PHE A 21 -4.220 8.882 -3.306 1.00 0.00 C ATOM 316 CG PHE A 21 -3.497 8.219 -2.160 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.226 7.610 -1.136 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.098 8.203 -2.128 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.562 6.988 -0.075 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.431 7.579 -1.068 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.162 6.972 -0.040 1.00 0.00 C ATOM 0 H PHE A 21 -5.622 9.380 -1.245 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.792 10.960 -2.928 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.092 8.291 -3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.570 8.925 -4.180 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.306 7.620 -1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.534 8.672 -2.921 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.128 6.520 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.351 7.566 -1.043 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.647 6.492 0.779 1.00 0.00 H new ATOM 331 N GLY A 22 -6.947 10.401 -3.657 1.00 0.00 N ATOM 332 CA GLY A 22 -8.049 10.809 -4.568 1.00 0.00 C ATOM 333 C GLY A 22 -9.000 9.628 -4.753 1.00 0.00 C ATOM 334 O GLY A 22 -9.016 8.705 -3.962 1.00 0.00 O ATOM 0 H GLY A 22 -7.234 9.828 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.585 11.663 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.646 11.123 -5.531 1.00 0.00 H new ATOM 338 N GLN A 23 -9.789 9.640 -5.789 1.00 0.00 N ATOM 339 CA GLN A 23 -10.730 8.509 -6.016 1.00 0.00 C ATOM 340 C GLN A 23 -10.016 7.404 -6.799 1.00 0.00 C ATOM 341 O GLN A 23 -10.623 6.449 -7.240 1.00 0.00 O ATOM 342 CB GLN A 23 -11.937 9.006 -6.811 1.00 0.00 C ATOM 343 CG GLN A 23 -12.799 7.818 -7.239 1.00 0.00 C ATOM 344 CD GLN A 23 -14.191 8.317 -7.629 1.00 0.00 C ATOM 345 OE1 GLN A 23 -15.185 7.705 -7.293 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.305 9.412 -8.330 1.00 0.00 N ATOM 0 H GLN A 23 -9.824 10.382 -6.488 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.067 8.113 -5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.525 9.694 -6.204 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.603 9.560 -7.688 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.336 7.303 -8.081 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.874 7.096 -6.425 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.470 9.926 -8.612 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.229 9.754 -8.596 1.00 0.00 H new ATOM 355 N SER A 24 -8.728 7.530 -6.977 1.00 0.00 N ATOM 356 CA SER A 24 -7.972 6.497 -7.729 1.00 0.00 C ATOM 357 C SER A 24 -7.116 5.678 -6.761 1.00 0.00 C ATOM 358 O SER A 24 -6.672 4.591 -7.077 1.00 0.00 O ATOM 359 CB SER A 24 -7.070 7.188 -8.750 1.00 0.00 C ATOM 360 OG SER A 24 -6.425 8.293 -8.133 1.00 0.00 O ATOM 0 H SER A 24 -8.168 8.309 -6.631 1.00 0.00 H new ATOM 0 HA SER A 24 -8.668 5.832 -8.240 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.329 6.486 -9.132 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.659 7.525 -9.603 1.00 0.00 H new ATOM 0 HG SER A 24 -5.844 8.738 -8.785 1.00 0.00 H new ATOM 366 N ALA A 25 -6.879 6.187 -5.582 1.00 0.00 N ATOM 367 CA ALA A 25 -6.053 5.434 -4.599 1.00 0.00 C ATOM 368 C ALA A 25 -6.632 4.031 -4.415 1.00 0.00 C ATOM 369 O ALA A 25 -7.762 3.867 -4.000 1.00 0.00 O ATOM 370 CB ALA A 25 -6.066 6.169 -3.257 1.00 0.00 C ATOM 0 H ALA A 25 -7.222 7.091 -5.259 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.029 5.359 -4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.462 5.619 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.655 7.170 -3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.090 6.242 -2.892 1.00 0.00 H new ATOM 376 N GLY A 26 -5.868 3.015 -4.711 1.00 0.00 N ATOM 377 CA GLY A 26 -6.383 1.627 -4.538 1.00 0.00 C ATOM 378 C GLY A 26 -5.819 1.053 -3.243 1.00 0.00 C ATOM 379 O GLY A 26 -4.624 0.907 -3.088 1.00 0.00 O ATOM 0 H GLY A 26 -4.913 3.085 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.473 1.630 -4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.090 1.007 -5.385 1.00 0.00 H new ATOM 383 N ALA A 27 -6.663 0.741 -2.304 1.00 0.00 N ATOM 384 CA ALA A 27 -6.158 0.195 -1.014 1.00 0.00 C ATOM 385 C ALA A 27 -6.823 -1.147 -0.699 1.00 0.00 C ATOM 386 O ALA A 27 -7.766 -1.557 -1.345 1.00 0.00 O ATOM 387 CB ALA A 27 -6.455 1.194 0.108 1.00 0.00 C ATOM 0 H ALA A 27 -7.676 0.839 -2.371 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.083 0.037 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.087 0.798 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.959 2.141 -0.107 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.531 1.355 0.176 1.00 0.00 H new ATOM 393 N LYS A 28 -6.325 -1.832 0.297 1.00 0.00 N ATOM 394 CA LYS A 28 -6.902 -3.154 0.676 1.00 0.00 C ATOM 395 C LYS A 28 -6.595 -3.427 2.154 1.00 0.00 C ATOM 396 O LYS A 28 -5.931 -2.652 2.808 1.00 0.00 O ATOM 397 CB LYS A 28 -6.262 -4.245 -0.181 1.00 0.00 C ATOM 398 CG LYS A 28 -6.927 -4.273 -1.558 1.00 0.00 C ATOM 399 CD LYS A 28 -6.905 -5.700 -2.108 1.00 0.00 C ATOM 400 CE LYS A 28 -7.736 -5.768 -3.391 1.00 0.00 C ATOM 401 NZ LYS A 28 -7.383 -7.004 -4.145 1.00 0.00 N ATOM 0 H LYS A 28 -5.536 -1.529 0.868 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.980 -3.148 0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.193 -4.059 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.370 -5.214 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.954 -3.916 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.405 -3.602 -2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.879 -6.007 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.304 -6.392 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.799 -5.767 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.548 -4.888 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.947 -7.051 -5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.372 -6.986 -4.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.583 -7.838 -3.557 1.00 0.00 H new ATOM 415 N CYS A 29 -7.070 -4.519 2.686 1.00 0.00 N ATOM 416 CA CYS A 29 -6.806 -4.833 4.109 1.00 0.00 C ATOM 417 C CYS A 29 -6.758 -6.340 4.323 1.00 0.00 C ATOM 418 O CYS A 29 -7.671 -7.064 3.978 1.00 0.00 O ATOM 419 CB CYS A 29 -7.908 -4.197 4.968 1.00 0.00 C ATOM 420 SG CYS A 29 -8.205 -5.125 6.498 1.00 0.00 S ATOM 0 H CYS A 29 -7.633 -5.209 2.189 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.838 -4.426 4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.628 -3.173 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.832 -4.145 4.391 1.00 0.00 H new ATOM 425 N MET A 30 -5.713 -6.800 4.938 1.00 0.00 N ATOM 426 CA MET A 30 -5.606 -8.246 5.240 1.00 0.00 C ATOM 427 C MET A 30 -6.105 -8.418 6.667 1.00 0.00 C ATOM 428 O MET A 30 -5.414 -8.060 7.596 1.00 0.00 O ATOM 429 CB MET A 30 -4.148 -8.697 5.132 1.00 0.00 C ATOM 430 CG MET A 30 -3.819 -9.012 3.672 1.00 0.00 C ATOM 431 SD MET A 30 -2.032 -9.238 3.491 1.00 0.00 S ATOM 432 CE MET A 30 -2.018 -9.500 1.700 1.00 0.00 C ATOM 0 H MET A 30 -4.923 -6.233 5.246 1.00 0.00 H new ATOM 0 HA MET A 30 -6.189 -8.845 4.541 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.486 -7.916 5.505 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.982 -9.578 5.752 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.344 -9.913 3.356 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.161 -8.202 3.028 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.994 -9.663 1.364 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.624 -10.373 1.455 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.428 -8.622 1.201 1.00 0.00 H new ATOM 442 N ASN A 31 -7.311 -8.925 6.825 1.00 0.00 N ATOM 443 CA ASN A 31 -7.939 -9.094 8.184 1.00 0.00 C ATOM 444 C ASN A 31 -7.055 -8.500 9.284 1.00 0.00 C ATOM 445 O ASN A 31 -6.533 -9.205 10.124 1.00 0.00 O ATOM 446 CB ASN A 31 -8.147 -10.585 8.461 1.00 0.00 C ATOM 447 CG ASN A 31 -8.853 -11.233 7.269 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.687 -10.621 6.635 1.00 0.00 O ATOM 449 ND2 ASN A 31 -8.549 -12.459 6.936 1.00 0.00 N ATOM 0 H ASN A 31 -7.899 -9.236 6.052 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.893 -8.567 8.187 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.187 -11.070 8.636 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.741 -10.718 9.365 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.013 -12.902 6.143 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.848 -12.973 7.469 1.00 0.00 H new ATOM 456 N GLY A 32 -6.877 -7.200 9.273 1.00 0.00 N ATOM 457 CA GLY A 32 -6.023 -6.566 10.306 1.00 0.00 C ATOM 458 C GLY A 32 -5.861 -5.059 10.047 1.00 0.00 C ATOM 459 O GLY A 32 -6.132 -4.254 10.915 1.00 0.00 O ATOM 0 H GLY A 32 -7.288 -6.560 8.593 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.462 -6.723 11.291 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.043 -7.043 10.314 1.00 0.00 H new ATOM 463 N LYS A 33 -5.412 -4.661 8.878 1.00 0.00 N ATOM 464 CA LYS A 33 -5.233 -3.202 8.620 1.00 0.00 C ATOM 465 C LYS A 33 -5.367 -2.916 7.124 1.00 0.00 C ATOM 466 O LYS A 33 -5.337 -3.815 6.303 1.00 0.00 O ATOM 467 CB LYS A 33 -3.857 -2.754 9.116 1.00 0.00 C ATOM 468 CG LYS A 33 -3.875 -2.658 10.645 1.00 0.00 C ATOM 469 CD LYS A 33 -3.220 -3.905 11.240 1.00 0.00 C ATOM 470 CE LYS A 33 -1.722 -3.655 11.422 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.112 -4.803 12.150 1.00 0.00 N ATOM 0 H LYS A 33 -5.166 -5.277 8.103 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.003 -2.648 9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.094 -3.462 8.794 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.599 -1.788 8.683 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.343 -1.764 10.971 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.901 -2.567 11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.678 -4.148 12.199 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.380 -4.761 10.584 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.243 -3.530 10.451 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.561 -2.731 11.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.093 -4.634 12.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.563 -4.902 13.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.254 -5.676 11.603 1.00 0.00 H new ATOM 485 N CYS A 34 -5.529 -1.670 6.772 1.00 0.00 N ATOM 486 CA CYS A 34 -5.686 -1.308 5.337 1.00 0.00 C ATOM 487 C CYS A 34 -4.320 -1.067 4.697 1.00 0.00 C ATOM 488 O CYS A 34 -3.293 -1.133 5.343 1.00 0.00 O ATOM 489 CB CYS A 34 -6.517 -0.037 5.232 1.00 0.00 C ATOM 490 SG CYS A 34 -8.242 -0.402 5.639 1.00 0.00 S ATOM 0 H CYS A 34 -5.559 -0.884 7.421 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.182 -2.127 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.126 0.722 5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.450 0.371 4.224 1.00 0.00 H new ATOM 495 N LYS A 35 -4.309 -0.788 3.423 1.00 0.00 N ATOM 496 CA LYS A 35 -3.028 -0.539 2.713 1.00 0.00 C ATOM 497 C LYS A 35 -3.287 0.424 1.561 1.00 0.00 C ATOM 498 O LYS A 35 -4.177 0.220 0.764 1.00 0.00 O ATOM 499 CB LYS A 35 -2.487 -1.857 2.160 1.00 0.00 C ATOM 500 CG LYS A 35 -1.081 -1.639 1.597 1.00 0.00 C ATOM 501 CD LYS A 35 -0.157 -2.761 2.080 1.00 0.00 C ATOM 502 CE LYS A 35 -0.153 -2.799 3.609 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.725 -4.092 4.074 1.00 0.00 N ATOM 0 H LYS A 35 -5.143 -0.722 2.839 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.299 -0.111 3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.462 -2.610 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.148 -2.234 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.113 -1.623 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.695 -0.672 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.493 -3.719 1.683 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.854 -2.599 1.707 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.864 -2.683 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.736 -1.968 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.203 -3.952 4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.411 -4.440 3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.039 -4.789 4.187 1.00 0.00 H new ATOM 517 N CYS A 36 -2.527 1.473 1.467 1.00 0.00 N ATOM 518 CA CYS A 36 -2.751 2.444 0.360 1.00 0.00 C ATOM 519 C CYS A 36 -1.710 2.271 -0.742 1.00 0.00 C ATOM 520 O CYS A 36 -0.519 2.371 -0.521 1.00 0.00 O ATOM 521 CB CYS A 36 -2.708 3.869 0.904 1.00 0.00 C ATOM 522 SG CYS A 36 -4.288 4.235 1.703 1.00 0.00 S ATOM 0 H CYS A 36 -1.764 1.702 2.103 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.734 2.252 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.891 3.976 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.521 4.576 0.096 1.00 0.00 H new ATOM 527 N TYR A 37 -2.168 2.017 -1.937 1.00 0.00 N ATOM 528 CA TYR A 37 -1.254 1.838 -3.085 1.00 0.00 C ATOM 529 C TYR A 37 -1.463 2.995 -4.069 1.00 0.00 C ATOM 530 O TYR A 37 -2.392 2.973 -4.856 1.00 0.00 O ATOM 531 CB TYR A 37 -1.601 0.522 -3.773 1.00 0.00 C ATOM 532 CG TYR A 37 -1.130 -0.635 -2.926 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.211 -0.717 -2.533 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.038 -1.625 -2.530 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.644 -1.791 -1.745 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.604 -2.699 -1.743 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.262 -2.782 -1.350 1.00 0.00 C ATOM 538 OH TYR A 37 0.166 -3.840 -0.574 1.00 0.00 O ATOM 0 H TYR A 37 -3.158 1.925 -2.164 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.217 1.824 -2.751 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.678 0.456 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.132 0.480 -4.756 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.911 0.047 -2.837 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.073 -1.560 -2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.679 -1.855 -1.442 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.304 -3.463 -1.439 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.598 -4.410 -0.348 1.00 0.00 H new ATOM 548 N PRO A 38 -0.602 3.979 -3.989 1.00 0.00 N ATOM 549 CA PRO A 38 -0.683 5.160 -4.866 1.00 0.00 C ATOM 550 C PRO A 38 -0.541 4.740 -6.331 1.00 0.00 C ATOM 551 O PRO A 38 0.547 4.674 -6.867 1.00 0.00 O ATOM 552 CB PRO A 38 0.493 6.050 -4.438 1.00 0.00 C ATOM 553 CG PRO A 38 1.232 5.329 -3.282 1.00 0.00 C ATOM 554 CD PRO A 38 0.513 3.995 -3.026 1.00 0.00 C ATOM 0 HA PRO A 38 -1.638 5.679 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.168 6.221 -5.276 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.135 7.027 -4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.276 5.156 -3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.227 5.945 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.182 3.149 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.151 3.931 -2.000 1.00 0.00 H new ATOM 562 N HIS A 39 -1.636 4.454 -6.982 1.00 0.00 N ATOM 563 CA HIS A 39 -1.567 4.037 -8.410 1.00 0.00 C ATOM 564 C HIS A 39 -1.713 5.267 -9.308 1.00 0.00 C ATOM 565 O HIS A 39 -1.728 6.366 -8.778 1.00 0.00 O ATOM 566 CB HIS A 39 -2.700 3.052 -8.706 1.00 0.00 C ATOM 567 CG HIS A 39 -2.136 1.823 -9.363 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.787 0.600 -9.323 1.00 0.00 N ATOM 569 CD2 HIS A 39 -0.984 1.612 -10.078 1.00 0.00 C ATOM 570 CE1 HIS A 39 -2.029 -0.284 -9.997 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.917 0.280 -10.477 1.00 0.00 N ATOM 572 OXT HIS A 39 -1.809 5.089 -10.512 1.00 0.00 O ATOM 0 H HIS A 39 -2.575 4.491 -6.586 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.607 3.558 -8.604 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.212 2.781 -7.782 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.441 3.518 -9.356 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.242 2.365 -10.298 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.288 -1.324 -10.133 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.178 -0.169 -11.019 1.00 0.00 H new