USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 12 ASN : amide:sc= -1.24! C(o=-1.5!,f=-7.5!) USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.293 K(o=-1.5,f=-3.3) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -10:sc= 0.964 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.48! K(o=-1.5!,f=-2.1) USER MOD Single : A 14 THR OG1 : rot -143:sc= -0.803 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.84 X(o=-1.8,f=-2.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -0.0632 (180deg=-0.324) USER MOD Single : A 40 ASN : amide:sc= -0.0164 K(o=-0.016,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.502 8.253 -13.276 1.00 0.00 N ATOM 2 CA ALA A 1 2.903 8.928 -12.024 1.00 0.00 C ATOM 3 C ALA A 1 1.683 9.236 -11.164 1.00 0.00 C ATOM 4 O ALA A 1 1.587 8.771 -10.028 1.00 0.00 O ATOM 5 CB ALA A 1 3.662 10.207 -12.334 1.00 0.00 C ATOM 0 H1 ALA A 1 3.347 8.052 -13.848 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.017 7.361 -13.050 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.860 8.870 -13.813 1.00 0.00 H new ATOM 0 HA ALA A 1 3.557 8.257 -11.467 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.951 10.693 -11.402 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.555 9.969 -12.911 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.025 10.877 -12.911 1.00 0.00 H new ATOM 13 N THR A 2 0.756 10.012 -11.728 1.00 0.00 N ATOM 14 CA THR A 2 -0.478 10.394 -11.046 1.00 0.00 C ATOM 15 C THR A 2 -0.188 10.960 -9.652 1.00 0.00 C ATOM 16 O THR A 2 -0.805 10.565 -8.664 1.00 0.00 O ATOM 17 CB THR A 2 -1.439 9.192 -10.935 1.00 0.00 C ATOM 18 OG1 THR A 2 -1.300 8.346 -12.088 1.00 0.00 O ATOM 19 CG2 THR A 2 -2.883 9.659 -10.829 1.00 0.00 C ATOM 0 H THR A 2 0.841 10.393 -12.671 1.00 0.00 H new ATOM 0 HA THR A 2 -0.955 11.172 -11.643 1.00 0.00 H new ATOM 0 HB THR A 2 -1.182 8.635 -10.034 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.911 7.584 -12.010 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.541 8.793 -10.752 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.999 10.283 -9.943 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.145 10.236 -11.716 1.00 0.00 H new ATOM 27 N CYS A 3 0.769 11.877 -9.576 1.00 0.00 N ATOM 28 CA CYS A 3 1.153 12.471 -8.301 1.00 0.00 C ATOM 29 C CYS A 3 1.843 13.815 -8.530 1.00 0.00 C ATOM 30 O CYS A 3 2.869 14.100 -7.925 1.00 0.00 O ATOM 31 CB CYS A 3 2.099 11.513 -7.563 1.00 0.00 C ATOM 32 SG CYS A 3 1.767 11.298 -5.785 1.00 0.00 S ATOM 0 H CYS A 3 1.292 12.225 -10.380 1.00 0.00 H new ATOM 0 HA CYS A 3 0.261 12.639 -7.698 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.048 10.537 -8.045 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.120 11.875 -7.683 1.00 0.00 H new ATOM 37 N ASP A 4 1.271 14.626 -9.423 1.00 0.00 N ATOM 38 CA ASP A 4 1.808 15.954 -9.778 1.00 0.00 C ATOM 39 C ASP A 4 3.005 15.841 -10.724 1.00 0.00 C ATOM 40 O ASP A 4 3.237 16.734 -11.543 1.00 0.00 O ATOM 41 CB ASP A 4 2.191 16.772 -8.538 1.00 0.00 C ATOM 42 CG ASP A 4 2.538 18.206 -8.878 1.00 0.00 C ATOM 43 OD1 ASP A 4 1.677 18.909 -9.448 1.00 0.00 O ATOM 44 OD2 ASP A 4 3.664 18.645 -8.564 1.00 0.00 O ATOM 0 H ASP A 4 0.417 14.384 -9.926 1.00 0.00 H new ATOM 0 HA ASP A 4 1.007 16.482 -10.294 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.364 16.760 -7.828 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.042 16.302 -8.045 1.00 0.00 H new ATOM 49 N LEU A 5 3.744 14.736 -10.608 1.00 0.00 N ATOM 50 CA LEU A 5 4.914 14.455 -11.444 1.00 0.00 C ATOM 51 C LEU A 5 6.097 15.356 -11.086 1.00 0.00 C ATOM 52 O LEU A 5 6.783 15.888 -11.961 1.00 0.00 O ATOM 53 CB LEU A 5 4.563 14.584 -12.935 1.00 0.00 C ATOM 54 CG LEU A 5 5.642 14.117 -13.914 1.00 0.00 C ATOM 55 CD1 LEU A 5 5.903 12.628 -13.755 1.00 0.00 C ATOM 56 CD2 LEU A 5 5.237 14.442 -15.341 1.00 0.00 C ATOM 0 H LEU A 5 3.546 14.004 -9.925 1.00 0.00 H new ATOM 0 HA LEU A 5 5.216 13.426 -11.247 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.654 14.014 -13.126 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.334 15.629 -13.146 1.00 0.00 H new ATOM 0 HG LEU A 5 6.566 14.649 -13.688 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.673 12.316 -14.460 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.238 12.424 -12.738 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.985 12.075 -13.953 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.015 14.104 -16.026 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.300 13.937 -15.577 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.105 15.519 -15.445 1.00 0.00 H new ATOM 68 N ALA A 6 6.350 15.511 -9.794 1.00 0.00 N ATOM 69 CA ALA A 6 7.469 16.328 -9.337 1.00 0.00 C ATOM 70 C ALA A 6 8.788 15.659 -9.709 1.00 0.00 C ATOM 71 O ALA A 6 9.712 16.305 -10.204 1.00 0.00 O ATOM 72 CB ALA A 6 7.391 16.554 -7.838 1.00 0.00 C ATOM 0 H ALA A 6 5.801 15.086 -9.047 1.00 0.00 H new ATOM 0 HA ALA A 6 7.416 17.299 -9.829 1.00 0.00 H new ATOM 0 HB1 ALA A 6 8.235 17.165 -7.518 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.459 17.065 -7.595 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.423 15.594 -7.323 1.00 0.00 H new ATOM 78 N SER A 7 8.844 14.353 -9.479 1.00 0.00 N ATOM 79 CA SER A 7 10.013 13.534 -9.787 1.00 0.00 C ATOM 80 C SER A 7 9.592 12.071 -9.781 1.00 0.00 C ATOM 81 O SER A 7 9.369 11.499 -8.711 1.00 0.00 O ATOM 82 CB SER A 7 11.130 13.751 -8.760 1.00 0.00 C ATOM 83 OG SER A 7 11.582 15.094 -8.760 1.00 0.00 O ATOM 0 H SER A 7 8.073 13.826 -9.070 1.00 0.00 H new ATOM 0 HA SER A 7 10.398 13.820 -10.766 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.768 13.488 -7.766 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.964 13.085 -8.982 1.00 0.00 H new ATOM 0 HG SER A 7 11.195 15.569 -9.525 1.00 0.00 H new ATOM 89 N LYS A 8 9.438 11.495 -10.979 1.00 0.00 N ATOM 90 CA LYS A 8 8.991 10.104 -11.153 1.00 0.00 C ATOM 91 C LYS A 8 7.504 9.993 -10.804 1.00 0.00 C ATOM 92 O LYS A 8 6.686 9.602 -11.636 1.00 0.00 O ATOM 93 CB LYS A 8 9.833 9.132 -10.316 1.00 0.00 C ATOM 94 CG LYS A 8 11.280 9.036 -10.780 1.00 0.00 C ATOM 95 CD LYS A 8 12.109 8.135 -9.877 1.00 0.00 C ATOM 96 CE LYS A 8 12.328 8.754 -8.506 1.00 0.00 C ATOM 97 NZ LYS A 8 13.240 7.931 -7.665 1.00 0.00 N ATOM 0 H LYS A 8 9.620 11.979 -11.858 1.00 0.00 H new ATOM 0 HA LYS A 8 9.130 9.824 -12.197 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.813 9.450 -9.274 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.379 8.142 -10.356 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.309 8.653 -11.800 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.721 10.033 -10.801 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.608 7.173 -9.765 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.074 7.940 -10.346 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.745 9.754 -8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.369 8.865 -8.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.364 8.387 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.831 6.984 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.164 7.846 -8.135 1.00 0.00 H new ATOM 111 N TRP A 9 7.165 10.399 -9.590 1.00 0.00 N ATOM 112 CA TRP A 9 5.791 10.421 -9.118 1.00 0.00 C ATOM 113 C TRP A 9 5.602 11.728 -8.363 1.00 0.00 C ATOM 114 O TRP A 9 4.937 12.643 -8.838 1.00 0.00 O ATOM 115 CB TRP A 9 5.464 9.248 -8.178 1.00 0.00 C ATOM 116 CG TRP A 9 5.991 7.910 -8.612 1.00 0.00 C ATOM 117 CD1 TRP A 9 7.295 7.509 -8.615 1.00 0.00 C ATOM 118 CD2 TRP A 9 5.227 6.792 -9.084 1.00 0.00 C ATOM 119 NE1 TRP A 9 7.388 6.214 -9.058 1.00 0.00 N ATOM 120 CE2 TRP A 9 6.136 5.752 -9.353 1.00 0.00 C ATOM 121 CE3 TRP A 9 3.865 6.564 -9.304 1.00 0.00 C ATOM 122 CZ2 TRP A 9 5.732 4.510 -9.827 1.00 0.00 C ATOM 123 CZ3 TRP A 9 3.464 5.326 -9.777 1.00 0.00 C ATOM 124 CH2 TRP A 9 4.398 4.314 -10.034 1.00 0.00 C ATOM 0 H TRP A 9 7.842 10.725 -8.900 1.00 0.00 H new ATOM 0 HA TRP A 9 5.124 10.332 -9.975 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.864 9.474 -7.189 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.381 9.177 -8.075 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.132 8.121 -8.313 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.253 5.681 -9.152 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.139 7.339 -9.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.449 3.727 -10.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.415 5.138 -9.951 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.055 3.359 -10.404 1.00 0.00 H new ATOM 135 N ASN A 10 6.259 11.814 -7.209 1.00 0.00 N ATOM 136 CA ASN A 10 6.245 13.007 -6.362 1.00 0.00 C ATOM 137 C ASN A 10 7.181 12.791 -5.185 1.00 0.00 C ATOM 138 O ASN A 10 8.122 13.554 -4.974 1.00 0.00 O ATOM 139 CB ASN A 10 4.841 13.329 -5.844 1.00 0.00 C ATOM 140 CG ASN A 10 4.773 14.696 -5.183 1.00 0.00 C ATOM 141 OD1 ASN A 10 5.158 15.704 -5.774 1.00 0.00 O ATOM 142 ND2 ASN A 10 4.281 14.746 -3.957 1.00 0.00 N ATOM 0 H ASN A 10 6.821 11.052 -6.831 1.00 0.00 H new ATOM 0 HA ASN A 10 6.575 13.852 -6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.133 13.292 -6.672 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.536 12.566 -5.128 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.211 15.640 -3.471 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.971 13.890 -3.497 1.00 0.00 H new ATOM 149 N TRP A 11 6.941 11.713 -4.454 1.00 0.00 N ATOM 150 CA TRP A 11 7.780 11.347 -3.323 1.00 0.00 C ATOM 151 C TRP A 11 7.941 9.829 -3.316 1.00 0.00 C ATOM 152 O TRP A 11 9.055 9.320 -3.276 1.00 0.00 O ATOM 153 CB TRP A 11 7.204 11.892 -1.996 1.00 0.00 C ATOM 154 CG TRP A 11 6.075 11.101 -1.392 1.00 0.00 C ATOM 155 CD1 TRP A 11 6.178 10.105 -0.460 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.678 11.241 -1.673 1.00 0.00 C ATOM 157 NE1 TRP A 11 4.931 9.623 -0.146 1.00 0.00 N ATOM 158 CE2 TRP A 11 3.996 10.304 -0.878 1.00 0.00 C ATOM 159 CE3 TRP A 11 3.939 12.067 -2.518 1.00 0.00 C ATOM 160 CZ2 TRP A 11 2.612 10.174 -0.904 1.00 0.00 C ATOM 161 CZ3 TRP A 11 2.566 11.938 -2.543 1.00 0.00 C ATOM 162 CH2 TRP A 11 1.914 10.997 -1.741 1.00 0.00 C ATOM 0 H TRP A 11 6.166 11.072 -4.626 1.00 0.00 H new ATOM 0 HA TRP A 11 8.765 11.803 -3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.013 11.947 -1.267 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.857 12.911 -2.165 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.104 9.750 -0.034 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.734 8.879 0.523 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.433 12.796 -3.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.107 9.448 -0.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.985 12.575 -3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.838 10.919 -1.784 1.00 0.00 H new ATOM 173 N ASN A 12 6.812 9.133 -3.428 1.00 0.00 N ATOM 174 CA ASN A 12 6.752 7.670 -3.507 1.00 0.00 C ATOM 175 C ASN A 12 7.710 6.932 -2.550 1.00 0.00 C ATOM 176 O ASN A 12 7.335 6.613 -1.417 1.00 0.00 O ATOM 177 CB ASN A 12 7.007 7.251 -4.946 1.00 0.00 C ATOM 178 CG ASN A 12 6.489 5.859 -5.235 1.00 0.00 C ATOM 179 OD1 ASN A 12 6.948 4.882 -4.663 1.00 0.00 O ATOM 180 ND2 ASN A 12 5.516 5.766 -6.119 1.00 0.00 N ATOM 0 H ASN A 12 5.894 9.576 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 12 5.754 7.377 -3.180 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.529 7.962 -5.620 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.077 7.288 -5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.119 4.854 -6.347 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.160 6.606 -6.575 1.00 0.00 H new ATOM 187 N HIS A 13 8.936 6.640 -3.011 1.00 0.00 N ATOM 188 CA HIS A 13 9.925 5.916 -2.215 1.00 0.00 C ATOM 189 C HIS A 13 10.538 6.785 -1.139 1.00 0.00 C ATOM 190 O HIS A 13 11.531 6.402 -0.524 1.00 0.00 O ATOM 191 CB HIS A 13 11.041 5.353 -3.106 1.00 0.00 C ATOM 192 CG HIS A 13 10.595 4.259 -4.026 1.00 0.00 C ATOM 193 ND1 HIS A 13 9.691 4.459 -5.042 1.00 0.00 N ATOM 194 CD2 HIS A 13 10.911 2.943 -4.063 1.00 0.00 C ATOM 195 CE1 HIS A 13 9.464 3.323 -5.661 1.00 0.00 C ATOM 196 NE2 HIS A 13 10.193 2.384 -5.090 1.00 0.00 N ATOM 0 H HIS A 13 9.263 6.900 -3.941 1.00 0.00 H new ATOM 0 HA HIS A 13 9.394 5.096 -1.732 1.00 0.00 H new ATOM 0 HB2 HIS A 13 11.461 6.164 -3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 13 11.842 4.975 -2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 13 11.599 2.430 -3.407 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.794 3.182 -6.496 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.219 1.403 -5.367 1.00 0.00 H new ATOM 205 N THR A 14 9.954 7.947 -0.902 1.00 0.00 N ATOM 206 CA THR A 14 10.476 8.826 0.112 1.00 0.00 C ATOM 207 C THR A 14 10.354 8.171 1.487 1.00 0.00 C ATOM 208 O THR A 14 11.216 8.330 2.350 1.00 0.00 O ATOM 209 CB THR A 14 9.784 10.206 0.109 1.00 0.00 C ATOM 210 OG1 THR A 14 9.992 10.847 -1.153 1.00 0.00 O ATOM 211 CG2 THR A 14 10.322 11.102 1.216 1.00 0.00 C ATOM 0 H THR A 14 9.130 8.294 -1.394 1.00 0.00 H new ATOM 0 HA THR A 14 11.528 8.998 -0.117 1.00 0.00 H new ATOM 0 HB THR A 14 8.720 10.046 0.281 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.113 11.810 -1.015 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.813 12.065 1.184 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.147 10.631 2.183 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.392 11.253 1.074 1.00 0.00 H new ATOM 219 N LEU A 15 9.285 7.403 1.662 1.00 0.00 N ATOM 220 CA LEU A 15 9.042 6.690 2.907 1.00 0.00 C ATOM 221 C LEU A 15 7.923 5.672 2.717 1.00 0.00 C ATOM 222 O LEU A 15 7.987 4.558 3.235 1.00 0.00 O ATOM 223 CB LEU A 15 8.683 7.658 4.051 1.00 0.00 C ATOM 224 CG LEU A 15 7.370 8.436 3.889 1.00 0.00 C ATOM 225 CD1 LEU A 15 6.796 8.793 5.250 1.00 0.00 C ATOM 226 CD2 LEU A 15 7.579 9.699 3.068 1.00 0.00 C ATOM 0 H LEU A 15 8.569 7.259 0.950 1.00 0.00 H new ATOM 0 HA LEU A 15 9.961 6.172 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.632 7.089 4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.496 8.376 4.161 1.00 0.00 H new ATOM 0 HG LEU A 15 6.664 7.795 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.865 9.344 5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.601 7.880 5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.510 9.410 5.795 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.632 10.230 2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.305 10.341 3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.950 9.432 2.078 1.00 0.00 H new ATOM 238 N CYS A 16 6.898 6.075 1.977 1.00 0.00 N ATOM 239 CA CYS A 16 5.742 5.225 1.721 1.00 0.00 C ATOM 240 C CYS A 16 6.102 3.940 0.992 1.00 0.00 C ATOM 241 O CYS A 16 5.802 2.848 1.469 1.00 0.00 O ATOM 242 CB CYS A 16 4.716 5.969 0.880 1.00 0.00 C ATOM 243 SG CYS A 16 3.831 7.307 1.732 1.00 0.00 S ATOM 0 H CYS A 16 6.844 6.995 1.540 1.00 0.00 H new ATOM 0 HA CYS A 16 5.336 4.966 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.220 6.387 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.984 5.250 0.511 1.00 0.00 H new ATOM 248 N ALA A 17 6.717 4.069 -0.182 1.00 0.00 N ATOM 249 CA ALA A 17 7.062 2.897 -0.971 1.00 0.00 C ATOM 250 C ALA A 17 7.966 1.949 -0.195 1.00 0.00 C ATOM 251 O ALA A 17 7.792 0.736 -0.256 1.00 0.00 O ATOM 252 CB ALA A 17 7.715 3.288 -2.277 1.00 0.00 C ATOM 0 H ALA A 17 6.982 4.961 -0.600 1.00 0.00 H new ATOM 0 HA ALA A 17 6.131 2.375 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.961 2.390 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.029 3.906 -2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.627 3.850 -2.074 1.00 0.00 H new ATOM 258 N ALA A 18 8.923 2.513 0.544 1.00 0.00 N ATOM 259 CA ALA A 18 9.847 1.712 1.344 1.00 0.00 C ATOM 260 C ALA A 18 9.077 0.834 2.325 1.00 0.00 C ATOM 261 O ALA A 18 9.395 -0.342 2.514 1.00 0.00 O ATOM 262 CB ALA A 18 10.821 2.614 2.088 1.00 0.00 C ATOM 0 H ALA A 18 9.077 3.519 0.604 1.00 0.00 H new ATOM 0 HA ALA A 18 10.416 1.066 0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.503 2.003 2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.391 3.204 1.370 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.267 3.282 2.748 1.00 0.00 H new ATOM 268 N HIS A 19 8.043 1.417 2.919 1.00 0.00 N ATOM 269 CA HIS A 19 7.182 0.717 3.863 1.00 0.00 C ATOM 270 C HIS A 19 6.531 -0.486 3.182 1.00 0.00 C ATOM 271 O HIS A 19 6.413 -1.566 3.761 1.00 0.00 O ATOM 272 CB HIS A 19 6.107 1.682 4.375 1.00 0.00 C ATOM 273 CG HIS A 19 5.179 1.102 5.398 1.00 0.00 C ATOM 274 ND1 HIS A 19 5.570 0.795 6.681 1.00 0.00 N ATOM 275 CD2 HIS A 19 3.868 0.783 5.318 1.00 0.00 C ATOM 276 CE1 HIS A 19 4.538 0.312 7.347 1.00 0.00 C ATOM 277 NE2 HIS A 19 3.494 0.295 6.542 1.00 0.00 N ATOM 0 H HIS A 19 7.778 2.389 2.759 1.00 0.00 H new ATOM 0 HA HIS A 19 7.776 0.360 4.704 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.597 2.556 4.804 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.518 2.031 3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.234 0.892 4.451 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.547 -0.014 8.377 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.559 -0.029 6.790 1.00 0.00 H new ATOM 286 N CYS A 20 6.110 -0.279 1.944 1.00 0.00 N ATOM 287 CA CYS A 20 5.466 -1.320 1.156 1.00 0.00 C ATOM 288 C CYS A 20 6.461 -2.401 0.744 1.00 0.00 C ATOM 289 O CYS A 20 6.137 -3.586 0.768 1.00 0.00 O ATOM 290 CB CYS A 20 4.833 -0.708 -0.087 1.00 0.00 C ATOM 291 SG CYS A 20 3.818 0.767 0.241 1.00 0.00 S ATOM 0 H CYS A 20 6.204 0.613 1.458 1.00 0.00 H new ATOM 0 HA CYS A 20 4.696 -1.783 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.623 -0.443 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.213 -1.461 -0.573 1.00 0.00 H new ATOM 296 N ILE A 21 7.667 -1.983 0.357 1.00 0.00 N ATOM 297 CA ILE A 21 8.713 -2.914 -0.072 1.00 0.00 C ATOM 298 C ILE A 21 9.005 -3.942 1.018 1.00 0.00 C ATOM 299 O ILE A 21 9.240 -5.121 0.733 1.00 0.00 O ATOM 300 CB ILE A 21 10.016 -2.175 -0.450 1.00 0.00 C ATOM 301 CG1 ILE A 21 9.760 -1.202 -1.605 1.00 0.00 C ATOM 302 CG2 ILE A 21 11.107 -3.170 -0.829 1.00 0.00 C ATOM 303 CD1 ILE A 21 10.961 -0.354 -1.967 1.00 0.00 C ATOM 0 H ILE A 21 7.945 -1.002 0.332 1.00 0.00 H new ATOM 0 HA ILE A 21 8.340 -3.427 -0.959 1.00 0.00 H new ATOM 0 HB ILE A 21 10.353 -1.608 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.449 -1.768 -2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.931 -0.546 -1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 21 12.017 -2.630 -1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.308 -3.829 0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.778 -3.763 -1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.703 0.309 -2.792 1.00 0.00 H new ATOM 0 HD12 ILE A 21 11.260 0.240 -1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.786 -1.001 -2.266 1.00 0.00 H new ATOM 315 N ALA A 22 8.966 -3.494 2.268 1.00 0.00 N ATOM 316 CA ALA A 22 9.199 -4.376 3.402 1.00 0.00 C ATOM 317 C ALA A 22 8.126 -5.458 3.448 1.00 0.00 C ATOM 318 O ALA A 22 8.383 -6.594 3.840 1.00 0.00 O ATOM 319 CB ALA A 22 9.218 -3.585 4.700 1.00 0.00 C ATOM 0 H ALA A 22 8.775 -2.524 2.520 1.00 0.00 H new ATOM 0 HA ALA A 22 10.172 -4.852 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.393 -4.262 5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.014 -2.842 4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.260 -3.083 4.834 1.00 0.00 H new ATOM 325 N ARG A 23 6.923 -5.095 3.022 1.00 0.00 N ATOM 326 CA ARG A 23 5.798 -6.019 2.990 1.00 0.00 C ATOM 327 C ARG A 23 5.772 -6.831 1.693 1.00 0.00 C ATOM 328 O ARG A 23 4.710 -7.296 1.282 1.00 0.00 O ATOM 329 CB ARG A 23 4.479 -5.254 3.127 1.00 0.00 C ATOM 330 CG ARG A 23 4.261 -4.623 4.492 1.00 0.00 C ATOM 331 CD ARG A 23 2.934 -3.879 4.555 1.00 0.00 C ATOM 332 NE ARG A 23 1.802 -4.731 4.182 1.00 0.00 N ATOM 333 CZ ARG A 23 0.537 -4.313 4.123 1.00 0.00 C ATOM 334 NH1 ARG A 23 0.217 -3.078 4.491 1.00 0.00 N ATOM 335 NH2 ARG A 23 -0.413 -5.145 3.715 1.00 0.00 N ATOM 0 H ARG A 23 6.701 -4.156 2.691 1.00 0.00 H new ATOM 0 HA ARG A 23 5.919 -6.706 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.446 -4.472 2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.654 -5.935 2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.283 -5.396 5.260 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.077 -3.934 4.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.782 -3.497 5.564 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.971 -3.016 3.890 1.00 0.00 H new ATOM 0 HE ARG A 23 1.994 -5.706 3.953 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.941 -2.441 4.822 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.753 -2.767 4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.174 -6.100 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.382 -4.829 3.668 1.00 0.00 H new ATOM 349 N ARG A 24 6.938 -6.995 1.059 1.00 0.00 N ATOM 350 CA ARG A 24 7.073 -7.755 -0.196 1.00 0.00 C ATOM 351 C ARG A 24 6.553 -6.976 -1.420 1.00 0.00 C ATOM 352 O ARG A 24 6.943 -7.260 -2.554 1.00 0.00 O ATOM 353 CB ARG A 24 6.376 -9.121 -0.082 1.00 0.00 C ATOM 354 CG ARG A 24 6.333 -9.905 -1.379 1.00 0.00 C ATOM 355 CD ARG A 24 5.623 -11.240 -1.207 1.00 0.00 C ATOM 356 NE ARG A 24 5.402 -11.912 -2.489 1.00 0.00 N ATOM 357 CZ ARG A 24 6.374 -12.398 -3.264 1.00 0.00 C ATOM 358 NH1 ARG A 24 7.631 -12.410 -2.839 1.00 0.00 N ATOM 359 NH2 ARG A 24 6.081 -12.907 -4.453 1.00 0.00 N ATOM 0 H ARG A 24 7.817 -6.606 1.399 1.00 0.00 H new ATOM 0 HA ARG A 24 8.139 -7.916 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.889 -9.717 0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.356 -8.968 0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.823 -9.317 -2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.349 -10.076 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.215 -11.884 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.665 -11.080 -0.711 1.00 0.00 H new ATOM 0 HE ARG A 24 4.440 -12.016 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.860 -12.046 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.368 -12.783 -3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.113 -12.927 -4.775 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.823 -13.279 -5.046 1.00 0.00 H new ATOM 373 N TYR A 25 5.686 -5.995 -1.187 1.00 0.00 N ATOM 374 CA TYR A 25 5.125 -5.178 -2.269 1.00 0.00 C ATOM 375 C TYR A 25 6.236 -4.503 -3.073 1.00 0.00 C ATOM 376 O TYR A 25 7.301 -4.203 -2.533 1.00 0.00 O ATOM 377 CB TYR A 25 4.180 -4.105 -1.711 1.00 0.00 C ATOM 378 CG TYR A 25 2.874 -4.633 -1.153 1.00 0.00 C ATOM 379 CD1 TYR A 25 2.842 -5.458 -0.038 1.00 0.00 C ATOM 380 CD2 TYR A 25 1.668 -4.289 -1.741 1.00 0.00 C ATOM 381 CE1 TYR A 25 1.647 -5.926 0.471 1.00 0.00 C ATOM 382 CE2 TYR A 25 0.469 -4.750 -1.239 1.00 0.00 C ATOM 383 CZ TYR A 25 0.462 -5.569 -0.135 1.00 0.00 C ATOM 384 OH TYR A 25 -0.735 -6.031 0.366 1.00 0.00 O ATOM 0 H TYR A 25 5.353 -5.743 -0.257 1.00 0.00 H new ATOM 0 HA TYR A 25 4.563 -5.843 -2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.699 -3.558 -0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.957 -3.390 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.769 -5.739 0.440 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.667 -3.647 -2.610 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.641 -6.568 1.339 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.461 -4.469 -1.711 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.473 -5.684 -0.178 1.00 0.00 H new ATOM 394 N ARG A 26 5.987 -4.265 -4.364 1.00 0.00 N ATOM 395 CA ARG A 26 6.981 -3.624 -5.224 1.00 0.00 C ATOM 396 C ARG A 26 7.305 -2.237 -4.699 1.00 0.00 C ATOM 397 O ARG A 26 8.438 -1.768 -4.786 1.00 0.00 O ATOM 398 CB ARG A 26 6.502 -3.534 -6.688 1.00 0.00 C ATOM 399 CG ARG A 26 5.593 -2.342 -6.979 1.00 0.00 C ATOM 400 CD ARG A 26 5.045 -2.357 -8.399 1.00 0.00 C ATOM 401 NE ARG A 26 4.258 -3.562 -8.665 1.00 0.00 N ATOM 402 CZ ARG A 26 3.581 -3.784 -9.794 1.00 0.00 C ATOM 403 NH1 ARG A 26 3.650 -2.924 -10.801 1.00 0.00 N ATOM 404 NH2 ARG A 26 2.838 -4.876 -9.911 1.00 0.00 N ATOM 0 H ARG A 26 5.113 -4.505 -4.832 1.00 0.00 H new ATOM 0 HA ARG A 26 7.879 -4.241 -5.207 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.373 -3.479 -7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.971 -4.452 -6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.763 -2.342 -6.273 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.148 -1.418 -6.818 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.425 -1.475 -8.559 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.871 -2.298 -9.108 1.00 0.00 H new ATOM 0 HE ARG A 26 4.225 -4.279 -7.940 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.224 -2.085 -10.717 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.129 -3.102 -11.660 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.785 -5.542 -9.140 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.319 -5.050 -10.772 1.00 0.00 H new ATOM 418 N GLY A 27 6.292 -1.592 -4.157 1.00 0.00 N ATOM 419 CA GLY A 27 6.444 -0.269 -3.624 1.00 0.00 C ATOM 420 C GLY A 27 5.107 0.406 -3.498 1.00 0.00 C ATOM 421 O GLY A 27 4.151 -0.192 -3.002 1.00 0.00 O ATOM 0 H GLY A 27 5.349 -1.974 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.927 -0.317 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.094 0.318 -4.273 1.00 0.00 H new ATOM 425 N GLY A 28 5.024 1.630 -3.971 1.00 0.00 N ATOM 426 CA GLY A 28 3.783 2.355 -3.911 1.00 0.00 C ATOM 427 C GLY A 28 3.463 3.050 -5.213 1.00 0.00 C ATOM 428 O GLY A 28 4.361 3.376 -5.989 1.00 0.00 O ATOM 0 H GLY A 28 5.798 2.138 -4.398 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.975 1.668 -3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.834 3.093 -3.110 1.00 0.00 H new ATOM 432 N TYR A 29 2.187 3.283 -5.446 1.00 0.00 N ATOM 433 CA TYR A 29 1.734 3.960 -6.644 1.00 0.00 C ATOM 434 C TYR A 29 0.767 5.060 -6.233 1.00 0.00 C ATOM 435 O TYR A 29 -0.083 4.849 -5.366 1.00 0.00 O ATOM 436 CB TYR A 29 1.062 2.980 -7.619 1.00 0.00 C ATOM 437 CG TYR A 29 -0.268 2.421 -7.148 1.00 0.00 C ATOM 438 CD1 TYR A 29 -0.319 1.320 -6.306 1.00 0.00 C ATOM 439 CD2 TYR A 29 -1.470 2.995 -7.546 1.00 0.00 C ATOM 440 CE1 TYR A 29 -1.523 0.803 -5.876 1.00 0.00 C ATOM 441 CE2 TYR A 29 -2.681 2.481 -7.120 1.00 0.00 C ATOM 442 CZ TYR A 29 -2.701 1.386 -6.284 1.00 0.00 C ATOM 443 OH TYR A 29 -3.903 0.868 -5.856 1.00 0.00 O ATOM 0 H TYR A 29 1.437 3.009 -4.812 1.00 0.00 H new ATOM 0 HA TYR A 29 2.590 4.390 -7.165 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.910 3.486 -8.572 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.743 2.150 -7.804 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.602 0.859 -5.981 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.458 3.856 -8.198 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.541 -0.056 -5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.607 2.936 -7.441 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.639 1.394 -6.233 1.00 0.00 H new ATOM 453 N CYS A 30 0.907 6.229 -6.824 1.00 0.00 N ATOM 454 CA CYS A 30 0.040 7.344 -6.486 1.00 0.00 C ATOM 455 C CYS A 30 -1.281 7.273 -7.235 1.00 0.00 C ATOM 456 O CYS A 30 -1.305 7.271 -8.464 1.00 0.00 O ATOM 457 CB CYS A 30 0.719 8.673 -6.809 1.00 0.00 C ATOM 458 SG CYS A 30 1.885 9.282 -5.549 1.00 0.00 S ATOM 0 H CYS A 30 1.608 6.433 -7.537 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.157 7.280 -5.416 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.253 8.568 -7.753 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.052 9.428 -6.961 1.00 0.00 H new ATOM 463 N ASN A 31 -2.382 7.260 -6.493 1.00 0.00 N ATOM 464 CA ASN A 31 -3.704 7.253 -7.107 1.00 0.00 C ATOM 465 C ASN A 31 -4.035 8.669 -7.547 1.00 0.00 C ATOM 466 O ASN A 31 -3.222 9.574 -7.361 1.00 0.00 O ATOM 467 CB ASN A 31 -4.781 6.748 -6.138 1.00 0.00 C ATOM 468 CG ASN A 31 -4.935 5.240 -6.162 1.00 0.00 C ATOM 469 OD1 ASN A 31 -5.027 4.631 -7.227 1.00 0.00 O ATOM 470 ND2 ASN A 31 -5.012 4.633 -4.992 1.00 0.00 N ATOM 0 H ASN A 31 -2.386 7.254 -5.473 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.690 6.574 -7.960 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.531 7.067 -5.126 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.735 7.210 -6.391 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.153 3.624 -4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.931 5.173 -4.131 1.00 0.00 H new ATOM 477 N SER A 32 -5.217 8.878 -8.111 1.00 0.00 N ATOM 478 CA SER A 32 -5.626 10.211 -8.559 1.00 0.00 C ATOM 479 C SER A 32 -5.945 11.134 -7.373 1.00 0.00 C ATOM 480 O SER A 32 -6.844 11.973 -7.444 1.00 0.00 O ATOM 481 CB SER A 32 -6.838 10.097 -9.481 1.00 0.00 C ATOM 482 OG SER A 32 -6.587 9.178 -10.535 1.00 0.00 O ATOM 0 H SER A 32 -5.910 8.147 -8.271 1.00 0.00 H new ATOM 0 HA SER A 32 -4.793 10.654 -9.106 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.707 9.772 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.078 11.076 -9.896 1.00 0.00 H new ATOM 0 HG SER A 32 -7.377 9.119 -11.112 1.00 0.00 H new ATOM 488 N LYS A 33 -5.188 10.981 -6.291 1.00 0.00 N ATOM 489 CA LYS A 33 -5.354 11.788 -5.092 1.00 0.00 C ATOM 490 C LYS A 33 -4.012 11.940 -4.382 1.00 0.00 C ATOM 491 O LYS A 33 -3.973 12.285 -3.201 1.00 0.00 O ATOM 492 CB LYS A 33 -6.356 11.150 -4.110 1.00 0.00 C ATOM 493 CG LYS A 33 -7.765 10.956 -4.654 1.00 0.00 C ATOM 494 CD LYS A 33 -7.980 9.541 -5.171 1.00 0.00 C ATOM 495 CE LYS A 33 -9.405 9.333 -5.658 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.405 9.579 -4.584 1.00 0.00 N ATOM 0 H LYS A 33 -4.440 10.291 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.738 12.760 -5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.967 10.180 -3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.411 11.773 -3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.491 11.171 -3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.945 11.669 -5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.284 9.341 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.758 8.826 -4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.602 10.001 -6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.516 8.314 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.321 9.174 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.084 9.132 -3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.510 10.603 -4.436 1.00 0.00 H new ATOM 510 N ALA A 34 -2.917 11.677 -5.107 1.00 0.00 N ATOM 511 CA ALA A 34 -1.569 11.778 -4.546 1.00 0.00 C ATOM 512 C ALA A 34 -1.435 10.931 -3.281 1.00 0.00 C ATOM 513 O ALA A 34 -1.051 11.425 -2.223 1.00 0.00 O ATOM 514 CB ALA A 34 -1.211 13.234 -4.265 1.00 0.00 C ATOM 0 H ALA A 34 -2.942 11.392 -6.086 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.867 11.389 -5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.205 13.287 -3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.250 13.804 -5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.922 13.652 -3.552 1.00 0.00 H new ATOM 520 N VAL A 35 -1.769 9.650 -3.391 1.00 0.00 N ATOM 521 CA VAL A 35 -1.695 8.742 -2.253 1.00 0.00 C ATOM 522 C VAL A 35 -0.718 7.602 -2.531 1.00 0.00 C ATOM 523 O VAL A 35 -0.794 6.952 -3.571 1.00 0.00 O ATOM 524 CB VAL A 35 -3.081 8.152 -1.910 1.00 0.00 C ATOM 525 CG1 VAL A 35 -2.997 7.241 -0.695 1.00 0.00 C ATOM 526 CG2 VAL A 35 -4.096 9.259 -1.672 1.00 0.00 C ATOM 0 H VAL A 35 -2.093 9.217 -4.256 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.341 9.323 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.412 7.558 -2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.985 6.838 -0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.309 6.421 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.637 7.810 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.064 8.819 -1.432 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.765 9.883 -0.842 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.187 9.869 -2.571 1.00 0.00 H new ATOM 536 N CYS A 36 0.193 7.371 -1.592 1.00 0.00 N ATOM 537 CA CYS A 36 1.196 6.311 -1.707 1.00 0.00 C ATOM 538 C CYS A 36 0.621 4.945 -1.330 1.00 0.00 C ATOM 539 O CYS A 36 0.846 4.443 -0.226 1.00 0.00 O ATOM 540 CB CYS A 36 2.405 6.650 -0.837 1.00 0.00 C ATOM 541 SG CYS A 36 2.005 7.206 0.856 1.00 0.00 S ATOM 0 H CYS A 36 0.260 7.911 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 36 1.510 6.249 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.046 5.770 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.983 7.430 -1.332 1.00 0.00 H new ATOM 546 N VAL A 37 -0.123 4.347 -2.250 1.00 0.00 N ATOM 547 CA VAL A 37 -0.726 3.041 -2.015 1.00 0.00 C ATOM 548 C VAL A 37 0.242 1.922 -2.397 1.00 0.00 C ATOM 549 O VAL A 37 0.829 1.945 -3.476 1.00 0.00 O ATOM 550 CB VAL A 37 -2.038 2.876 -2.809 1.00 0.00 C ATOM 551 CG1 VAL A 37 -2.713 1.552 -2.483 1.00 0.00 C ATOM 552 CG2 VAL A 37 -2.975 4.037 -2.525 1.00 0.00 C ATOM 0 H VAL A 37 -0.324 4.745 -3.167 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.952 2.976 -0.951 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.794 2.875 -3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.635 1.463 -3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.045 0.730 -2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.943 1.513 -1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.897 3.908 -3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.205 4.067 -1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.496 4.971 -2.819 1.00 0.00 H new ATOM 562 N CYS A 38 0.397 0.954 -1.506 1.00 0.00 N ATOM 563 CA CYS A 38 1.285 -0.185 -1.730 1.00 0.00 C ATOM 564 C CYS A 38 0.746 -1.100 -2.820 1.00 0.00 C ATOM 565 O CYS A 38 -0.463 -1.328 -2.903 1.00 0.00 O ATOM 566 CB CYS A 38 1.445 -0.976 -0.431 1.00 0.00 C ATOM 567 SG CYS A 38 2.089 0.001 0.967 1.00 0.00 S ATOM 0 H CYS A 38 -0.087 0.933 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 38 2.253 0.198 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.478 -1.394 -0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.115 -1.816 -0.611 1.00 0.00 H new ATOM 572 N ARG A 39 1.636 -1.642 -3.648 1.00 0.00 N ATOM 573 CA ARG A 39 1.214 -2.543 -4.705 1.00 0.00 C ATOM 574 C ARG A 39 2.265 -3.615 -4.937 1.00 0.00 C ATOM 575 O ARG A 39 3.460 -3.330 -5.000 1.00 0.00 O ATOM 576 CB ARG A 39 0.933 -1.785 -6.007 1.00 0.00 C ATOM 577 CG ARG A 39 2.170 -1.200 -6.666 1.00 0.00 C ATOM 578 CD ARG A 39 1.845 -0.579 -8.014 1.00 0.00 C ATOM 579 NE ARG A 39 1.112 -1.499 -8.882 1.00 0.00 N ATOM 580 CZ ARG A 39 0.844 -1.267 -10.165 1.00 0.00 C ATOM 581 NH1 ARG A 39 1.283 -0.164 -10.760 1.00 0.00 N ATOM 582 NH2 ARG A 39 0.144 -2.155 -10.856 1.00 0.00 N ATOM 0 H ARG A 39 2.641 -1.473 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 39 0.286 -3.018 -4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.446 -2.461 -6.710 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.229 -0.979 -5.800 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.608 -0.445 -6.013 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.918 -1.982 -6.796 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.254 0.324 -7.863 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.770 -0.277 -8.506 1.00 0.00 H new ATOM 0 HE ARG A 39 0.784 -2.376 -8.478 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.832 0.516 -10.233 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.072 0.003 -11.744 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.185 -3.008 -10.404 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.066 -1.985 -11.840 1.00 0.00 H new ATOM 596 N ASN A 40 1.807 -4.844 -5.046 1.00 0.00 N ATOM 597 CA ASN A 40 2.688 -5.982 -5.269 1.00 0.00 C ATOM 598 C ASN A 40 3.181 -5.990 -6.705 1.00 0.00 C ATOM 599 O ASN A 40 4.382 -5.756 -6.925 1.00 0.00 O ATOM 600 CB ASN A 40 1.970 -7.298 -4.959 1.00 0.00 C ATOM 601 CG ASN A 40 1.832 -7.555 -3.472 1.00 0.00 C ATOM 602 OD1 ASN A 40 2.825 -7.674 -2.755 1.00 0.00 O ATOM 603 ND2 ASN A 40 0.601 -7.642 -2.996 1.00 0.00 N ATOM 604 OXT ASN A 40 2.357 -6.207 -7.618 1.00 0.00 O ATOM 0 H ASN A 40 0.818 -5.087 -4.984 1.00 0.00 H new ATOM 0 HA ASN A 40 3.541 -5.887 -4.597 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.980 -7.282 -5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.518 -8.122 -5.416 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.449 -7.813 -2.002 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.197 -7.538 -3.623 1.00 0.00 H new TER 611 ASN A 40