USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 269 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=0.000713 USER MOD Single : A 7 SER OG : rot 180:sc= -0.302 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0177 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.216 F(o=-1.6,f=-0.22) USER MOD Single : A 13 HIS : no HE2:sc= -2.85 K(o=-2.8,f=-9.6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.091) USER MOD Single : A 25 ASN : amide:sc= -0.477 X(o=-0.48,f=-0.011) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.706 F(o=-2.5!,f=-0.71) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= -0.0145 (180deg=-0.208) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.865 13.321 1.683 1.00 0.00 N ATOM 2 CA ALA A 1 -9.033 12.394 1.587 1.00 0.00 C ATOM 3 C ALA A 1 -8.492 10.970 1.673 1.00 0.00 C ATOM 4 O ALA A 1 -8.851 10.211 2.549 1.00 0.00 O ATOM 5 CB ALA A 1 -9.769 12.583 0.241 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.197 14.305 1.628 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.376 13.171 2.589 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.207 13.133 0.899 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.740 12.598 2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.616 11.899 0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.126 13.610 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.084 12.374 -0.581 1.00 0.00 H new ATOM 13 N THR A 2 -7.631 10.668 0.741 1.00 0.00 N ATOM 14 CA THR A 2 -6.982 9.328 0.652 1.00 0.00 C ATOM 15 C THR A 2 -5.477 9.563 0.860 1.00 0.00 C ATOM 16 O THR A 2 -5.074 10.659 1.202 1.00 0.00 O ATOM 17 CB THR A 2 -7.286 8.737 -0.747 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.819 9.715 -1.667 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.803 8.681 -1.014 1.00 0.00 C ATOM 0 H THR A 2 -7.340 11.319 0.011 1.00 0.00 H new ATOM 0 HA THR A 2 -7.348 8.623 1.398 1.00 0.00 H new ATOM 0 HB THR A 2 -6.844 7.744 -0.827 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.979 9.405 -2.583 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.983 8.262 -2.004 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.282 8.054 -0.262 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.218 9.688 -0.966 1.00 0.00 H new ATOM 27 N CYS A 3 -4.698 8.533 0.656 1.00 0.00 N ATOM 28 CA CYS A 3 -3.214 8.638 0.827 1.00 0.00 C ATOM 29 C CYS A 3 -2.580 8.256 -0.525 1.00 0.00 C ATOM 30 O CYS A 3 -1.956 9.102 -1.140 1.00 0.00 O ATOM 31 CB CYS A 3 -2.859 7.695 1.991 1.00 0.00 C ATOM 32 SG CYS A 3 -1.146 7.470 2.523 1.00 0.00 S ATOM 0 H CYS A 3 -5.029 7.610 0.374 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.841 9.631 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.420 8.037 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.244 6.709 1.731 1.00 0.00 H new ATOM 37 N ASP A 4 -2.757 7.024 -0.956 1.00 0.00 N ATOM 38 CA ASP A 4 -2.192 6.538 -2.268 1.00 0.00 C ATOM 39 C ASP A 4 -0.718 6.967 -2.554 1.00 0.00 C ATOM 40 O ASP A 4 -0.008 7.354 -1.647 1.00 0.00 O ATOM 41 CB ASP A 4 -3.213 7.059 -3.332 1.00 0.00 C ATOM 42 CG ASP A 4 -2.937 6.514 -4.739 1.00 0.00 C ATOM 43 OD1 ASP A 4 -3.201 5.339 -4.918 1.00 0.00 O ATOM 44 OD2 ASP A 4 -2.472 7.302 -5.547 1.00 0.00 O ATOM 0 H ASP A 4 -3.282 6.317 -0.442 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.095 5.452 -2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.221 6.777 -3.030 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.181 8.148 -3.357 1.00 0.00 H new ATOM 49 N LEU A 5 -0.284 6.878 -3.790 1.00 0.00 N ATOM 50 CA LEU A 5 1.112 7.261 -4.189 1.00 0.00 C ATOM 51 C LEU A 5 1.081 8.692 -4.732 1.00 0.00 C ATOM 52 O LEU A 5 0.378 8.958 -5.687 1.00 0.00 O ATOM 53 CB LEU A 5 1.628 6.321 -5.303 1.00 0.00 C ATOM 54 CG LEU A 5 1.956 4.911 -4.763 1.00 0.00 C ATOM 55 CD1 LEU A 5 2.139 3.952 -5.955 1.00 0.00 C ATOM 56 CD2 LEU A 5 3.301 4.962 -3.990 1.00 0.00 C ATOM 0 H LEU A 5 -0.858 6.545 -4.564 1.00 0.00 H new ATOM 0 HA LEU A 5 1.771 7.184 -3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.876 6.243 -6.089 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.520 6.752 -5.757 1.00 0.00 H new ATOM 0 HG LEU A 5 1.150 4.574 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.371 2.953 -5.586 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.220 3.918 -6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.956 4.305 -6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.538 3.970 -3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.094 5.290 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.217 5.662 -3.159 1.00 0.00 H new ATOM 68 N LEU A 6 1.842 9.571 -4.122 1.00 0.00 N ATOM 69 CA LEU A 6 1.871 10.998 -4.584 1.00 0.00 C ATOM 70 C LEU A 6 3.264 11.412 -5.088 1.00 0.00 C ATOM 71 O LEU A 6 3.406 11.721 -6.256 1.00 0.00 O ATOM 72 CB LEU A 6 1.436 11.903 -3.402 1.00 0.00 C ATOM 73 CG LEU A 6 0.064 11.437 -2.809 1.00 0.00 C ATOM 74 CD1 LEU A 6 -0.331 12.379 -1.655 1.00 0.00 C ATOM 75 CD2 LEU A 6 -1.061 11.467 -3.875 1.00 0.00 C ATOM 0 H LEU A 6 2.444 9.363 -3.325 1.00 0.00 H new ATOM 0 HA LEU A 6 1.185 11.109 -5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.198 11.881 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.357 12.936 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 6 0.181 10.412 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.286 12.061 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.434 12.345 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.421 13.398 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.997 11.137 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.178 12.483 -4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.800 10.802 -4.698 1.00 0.00 H new ATOM 87 N SER A 7 4.249 11.413 -4.218 1.00 0.00 N ATOM 88 CA SER A 7 5.637 11.808 -4.637 1.00 0.00 C ATOM 89 C SER A 7 6.700 10.726 -4.349 1.00 0.00 C ATOM 90 O SER A 7 6.566 9.936 -3.433 1.00 0.00 O ATOM 91 CB SER A 7 6.000 13.121 -3.906 1.00 0.00 C ATOM 92 OG SER A 7 5.806 12.841 -2.526 1.00 0.00 O ATOM 0 H SER A 7 4.153 11.157 -3.235 1.00 0.00 H new ATOM 0 HA SER A 7 5.637 11.940 -5.719 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.031 13.413 -4.108 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.365 13.944 -4.235 1.00 0.00 H new ATOM 0 HG SER A 7 6.022 13.637 -1.997 1.00 0.00 H new ATOM 98 N GLY A 8 7.724 10.756 -5.171 1.00 0.00 N ATOM 99 CA GLY A 8 8.879 9.803 -5.085 1.00 0.00 C ATOM 100 C GLY A 8 9.402 9.607 -3.659 1.00 0.00 C ATOM 101 O GLY A 8 9.410 8.507 -3.141 1.00 0.00 O ATOM 0 H GLY A 8 7.808 11.432 -5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.574 8.837 -5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.690 10.169 -5.714 1.00 0.00 H new ATOM 105 N THR A 9 9.818 10.699 -3.074 1.00 0.00 N ATOM 106 CA THR A 9 10.360 10.677 -1.683 1.00 0.00 C ATOM 107 C THR A 9 9.275 11.213 -0.739 1.00 0.00 C ATOM 108 O THR A 9 9.496 12.088 0.077 1.00 0.00 O ATOM 109 CB THR A 9 11.636 11.563 -1.640 1.00 0.00 C ATOM 110 OG1 THR A 9 11.225 12.813 -2.178 1.00 0.00 O ATOM 111 CG2 THR A 9 12.715 11.061 -2.616 1.00 0.00 C ATOM 0 H THR A 9 9.805 11.621 -3.509 1.00 0.00 H new ATOM 0 HA THR A 9 10.629 9.668 -1.371 1.00 0.00 H new ATOM 0 HB THR A 9 12.035 11.580 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.984 13.433 -2.182 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.590 11.708 -2.555 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.998 10.042 -2.353 1.00 0.00 H new ATOM 0 HG23 THR A 9 12.322 11.077 -3.633 1.00 0.00 H new ATOM 119 N GLY A 10 8.115 10.635 -0.907 1.00 0.00 N ATOM 120 CA GLY A 10 6.917 10.995 -0.094 1.00 0.00 C ATOM 121 C GLY A 10 6.551 9.771 0.742 1.00 0.00 C ATOM 122 O GLY A 10 7.423 9.011 1.112 1.00 0.00 O ATOM 0 H GLY A 10 7.944 9.904 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.131 11.849 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.087 11.282 -0.739 1.00 0.00 H new ATOM 126 N ILE A 11 5.278 9.631 1.020 1.00 0.00 N ATOM 127 CA ILE A 11 4.728 8.486 1.824 1.00 0.00 C ATOM 128 C ILE A 11 5.348 7.077 1.628 1.00 0.00 C ATOM 129 O ILE A 11 5.090 6.208 2.437 1.00 0.00 O ATOM 130 CB ILE A 11 3.178 8.422 1.571 1.00 0.00 C ATOM 131 CG1 ILE A 11 2.763 8.521 0.064 1.00 0.00 C ATOM 132 CG2 ILE A 11 2.512 9.590 2.329 1.00 0.00 C ATOM 133 CD1 ILE A 11 3.341 7.385 -0.787 1.00 0.00 C ATOM 0 H ILE A 11 4.565 10.291 0.710 1.00 0.00 H new ATOM 0 HA ILE A 11 5.004 8.720 2.852 1.00 0.00 H new ATOM 0 HB ILE A 11 2.849 7.444 1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.676 8.507 -0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.098 9.477 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.435 9.563 2.166 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.720 9.497 3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.911 10.536 1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.020 7.506 -1.822 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.430 7.412 -0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.985 6.428 -0.406 1.00 0.00 H new ATOM 145 N ASN A 12 6.123 6.912 0.578 1.00 0.00 N ATOM 146 CA ASN A 12 6.825 5.638 0.195 1.00 0.00 C ATOM 147 C ASN A 12 6.367 4.401 0.989 1.00 0.00 C ATOM 148 O ASN A 12 7.056 3.910 1.863 1.00 0.00 O ATOM 149 CB ASN A 12 8.352 5.884 0.381 1.00 0.00 C ATOM 150 CG ASN A 12 9.207 4.693 -0.088 1.00 0.00 C ATOM 151 OD1 ASN A 12 8.661 3.679 -0.702 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 10.406 4.673 0.100 1.00 0.00 N flip ATOM 0 H ASN A 12 6.309 7.671 -0.077 1.00 0.00 H new ATOM 0 HA ASN A 12 6.574 5.404 -0.839 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.643 6.776 -0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.558 6.082 1.433 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.860 5.452 0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.959 3.878 -0.219 1.00 0.00 H new ATOM 159 N HIS A 13 5.198 3.926 0.642 1.00 0.00 N ATOM 160 CA HIS A 13 4.640 2.725 1.346 1.00 0.00 C ATOM 161 C HIS A 13 4.976 1.410 0.619 1.00 0.00 C ATOM 162 O HIS A 13 4.144 0.541 0.428 1.00 0.00 O ATOM 163 CB HIS A 13 3.101 2.932 1.468 1.00 0.00 C ATOM 164 CG HIS A 13 2.450 3.243 0.107 1.00 0.00 C ATOM 165 ND1 HIS A 13 1.539 4.166 -0.065 1.00 0.00 N ATOM 166 CD2 HIS A 13 2.649 2.673 -1.150 1.00 0.00 C ATOM 167 CE1 HIS A 13 1.164 4.214 -1.306 1.00 0.00 C ATOM 168 NE2 HIS A 13 1.837 3.310 -1.951 1.00 0.00 N ATOM 0 H HIS A 13 4.607 4.313 -0.093 1.00 0.00 H new ATOM 0 HA HIS A 13 5.095 2.634 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.647 2.035 1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.899 3.748 2.161 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.174 4.766 0.675 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.330 1.875 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.427 4.883 -1.726 1.00 0.00 H new ATOM 177 N SER A 14 6.227 1.300 0.241 1.00 0.00 N ATOM 178 CA SER A 14 6.695 0.072 -0.477 1.00 0.00 C ATOM 179 C SER A 14 6.595 -1.126 0.479 1.00 0.00 C ATOM 180 O SER A 14 6.090 -2.160 0.092 1.00 0.00 O ATOM 181 CB SER A 14 8.156 0.271 -0.937 1.00 0.00 C ATOM 182 OG SER A 14 8.464 -0.951 -1.597 1.00 0.00 O ATOM 0 H SER A 14 6.944 2.008 0.399 1.00 0.00 H new ATOM 0 HA SER A 14 6.075 -0.112 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.253 1.125 -1.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.822 0.451 -0.093 1.00 0.00 H new ATOM 0 HG SER A 14 9.385 -0.920 -1.931 1.00 0.00 H new ATOM 188 N ALA A 15 7.089 -0.946 1.683 1.00 0.00 N ATOM 189 CA ALA A 15 7.060 -2.017 2.735 1.00 0.00 C ATOM 190 C ALA A 15 5.823 -2.926 2.615 1.00 0.00 C ATOM 191 O ALA A 15 5.936 -4.116 2.388 1.00 0.00 O ATOM 192 CB ALA A 15 7.081 -1.343 4.117 1.00 0.00 C ATOM 0 H ALA A 15 7.524 -0.076 1.989 1.00 0.00 H new ATOM 0 HA ALA A 15 7.934 -2.654 2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.060 -2.107 4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.988 -0.747 4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.209 -0.697 4.220 1.00 0.00 H new ATOM 198 N CYS A 16 4.666 -2.323 2.763 1.00 0.00 N ATOM 199 CA CYS A 16 3.413 -3.121 2.664 1.00 0.00 C ATOM 200 C CYS A 16 3.260 -3.700 1.260 1.00 0.00 C ATOM 201 O CYS A 16 2.993 -4.877 1.148 1.00 0.00 O ATOM 202 CB CYS A 16 2.181 -2.240 3.012 1.00 0.00 C ATOM 203 SG CYS A 16 1.819 -0.649 2.225 1.00 0.00 S ATOM 0 H CYS A 16 4.541 -1.327 2.945 1.00 0.00 H new ATOM 0 HA CYS A 16 3.471 -3.942 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.304 -2.866 2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.240 -2.044 4.083 1.00 0.00 H new ATOM 208 N ALA A 17 3.415 -2.902 0.229 1.00 0.00 N ATOM 209 CA ALA A 17 3.278 -3.450 -1.163 1.00 0.00 C ATOM 210 C ALA A 17 4.065 -4.754 -1.320 1.00 0.00 C ATOM 211 O ALA A 17 3.519 -5.741 -1.762 1.00 0.00 O ATOM 212 CB ALA A 17 3.791 -2.411 -2.176 1.00 0.00 C ATOM 0 H ALA A 17 3.628 -1.906 0.287 1.00 0.00 H new ATOM 0 HA ALA A 17 2.225 -3.661 -1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.692 -2.808 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.206 -1.496 -2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.839 -2.192 -1.973 1.00 0.00 H new ATOM 218 N ALA A 18 5.321 -4.724 -0.956 1.00 0.00 N ATOM 219 CA ALA A 18 6.184 -5.946 -1.060 1.00 0.00 C ATOM 220 C ALA A 18 5.412 -7.116 -0.426 1.00 0.00 C ATOM 221 O ALA A 18 5.154 -8.122 -1.057 1.00 0.00 O ATOM 222 CB ALA A 18 7.505 -5.680 -0.314 1.00 0.00 C ATOM 0 H ALA A 18 5.793 -3.898 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 18 6.420 -6.190 -2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.144 -6.560 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.013 -4.828 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.294 -5.463 0.733 1.00 0.00 H new ATOM 228 N HIS A 19 5.067 -6.926 0.824 1.00 0.00 N ATOM 229 CA HIS A 19 4.304 -7.963 1.589 1.00 0.00 C ATOM 230 C HIS A 19 3.077 -8.425 0.759 1.00 0.00 C ATOM 231 O HIS A 19 2.877 -9.603 0.547 1.00 0.00 O ATOM 232 CB HIS A 19 3.886 -7.327 2.929 1.00 0.00 C ATOM 233 CG HIS A 19 3.340 -8.394 3.881 1.00 0.00 C ATOM 234 ND1 HIS A 19 4.031 -9.406 4.335 1.00 0.00 N ATOM 235 CD2 HIS A 19 2.073 -8.516 4.442 1.00 0.00 C ATOM 236 CE1 HIS A 19 3.304 -10.139 5.123 1.00 0.00 C ATOM 237 NE2 HIS A 19 2.126 -9.593 5.181 1.00 0.00 N ATOM 0 H HIS A 19 5.285 -6.083 1.355 1.00 0.00 H new ATOM 0 HA HIS A 19 4.910 -8.848 1.782 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.742 -6.828 3.384 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.128 -6.564 2.755 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.226 -7.861 4.298 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.620 -11.036 5.635 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.347 -9.956 5.730 1.00 0.00 H new ATOM 246 N CYS A 20 2.287 -7.475 0.317 1.00 0.00 N ATOM 247 CA CYS A 20 1.063 -7.755 -0.504 1.00 0.00 C ATOM 248 C CYS A 20 1.406 -8.675 -1.688 1.00 0.00 C ATOM 249 O CYS A 20 0.798 -9.711 -1.865 1.00 0.00 O ATOM 250 CB CYS A 20 0.482 -6.420 -1.019 1.00 0.00 C ATOM 251 SG CYS A 20 -0.012 -5.183 0.206 1.00 0.00 S ATOM 0 H CYS A 20 2.446 -6.484 0.498 1.00 0.00 H new ATOM 0 HA CYS A 20 0.323 -8.261 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.223 -5.964 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.389 -6.649 -1.633 1.00 0.00 H new ATOM 256 N LEU A 21 2.370 -8.256 -2.467 1.00 0.00 N ATOM 257 CA LEU A 21 2.820 -9.050 -3.651 1.00 0.00 C ATOM 258 C LEU A 21 3.103 -10.489 -3.204 1.00 0.00 C ATOM 259 O LEU A 21 2.568 -11.416 -3.779 1.00 0.00 O ATOM 260 CB LEU A 21 4.086 -8.363 -4.240 1.00 0.00 C ATOM 261 CG LEU A 21 3.727 -7.306 -5.339 1.00 0.00 C ATOM 262 CD1 LEU A 21 3.304 -8.025 -6.643 1.00 0.00 C ATOM 263 CD2 LEU A 21 2.577 -6.360 -4.904 1.00 0.00 C ATOM 0 H LEU A 21 2.874 -7.380 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 21 2.054 -9.087 -4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.640 -7.876 -3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.743 -9.120 -4.667 1.00 0.00 H new ATOM 0 HG LEU A 21 4.621 -6.703 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.056 -7.284 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.125 -8.648 -6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.433 -8.650 -6.448 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.370 -5.648 -5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.681 -6.946 -4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.871 -5.820 -4.004 1.00 0.00 H new ATOM 275 N LEU A 22 3.933 -10.626 -2.195 1.00 0.00 N ATOM 276 CA LEU A 22 4.276 -11.991 -1.670 1.00 0.00 C ATOM 277 C LEU A 22 2.978 -12.767 -1.382 1.00 0.00 C ATOM 278 O LEU A 22 2.803 -13.862 -1.878 1.00 0.00 O ATOM 279 CB LEU A 22 5.111 -11.862 -0.367 1.00 0.00 C ATOM 280 CG LEU A 22 6.462 -11.128 -0.624 1.00 0.00 C ATOM 281 CD1 LEU A 22 7.201 -10.961 0.722 1.00 0.00 C ATOM 282 CD2 LEU A 22 7.370 -11.934 -1.589 1.00 0.00 C ATOM 0 H LEU A 22 4.388 -9.852 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 22 4.864 -12.528 -2.415 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.536 -11.317 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.306 -12.854 0.041 1.00 0.00 H new ATOM 0 HG LEU A 22 6.246 -10.161 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.148 -10.448 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.586 -10.374 1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.391 -11.942 1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.304 -11.394 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.585 -12.911 -1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.861 -12.065 -2.544 1.00 0.00 H new ATOM 294 N ARG A 23 2.117 -12.178 -0.584 1.00 0.00 N ATOM 295 CA ARG A 23 0.802 -12.815 -0.222 1.00 0.00 C ATOM 296 C ARG A 23 0.108 -13.345 -1.489 1.00 0.00 C ATOM 297 O ARG A 23 -0.366 -14.464 -1.528 1.00 0.00 O ATOM 298 CB ARG A 23 -0.106 -11.766 0.465 1.00 0.00 C ATOM 299 CG ARG A 23 0.427 -11.403 1.873 1.00 0.00 C ATOM 300 CD ARG A 23 -0.306 -10.146 2.390 1.00 0.00 C ATOM 301 NE ARG A 23 -1.784 -10.339 2.267 1.00 0.00 N ATOM 302 CZ ARG A 23 -2.566 -10.120 3.285 1.00 0.00 C ATOM 303 NH1 ARG A 23 -2.825 -11.095 4.110 1.00 0.00 N ATOM 304 NH2 ARG A 23 -3.060 -8.922 3.434 1.00 0.00 N ATOM 0 H ARG A 23 2.271 -11.264 -0.158 1.00 0.00 H new ATOM 0 HA ARG A 23 0.982 -13.646 0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.158 -10.868 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.120 -12.156 0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.272 -12.236 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.501 -11.220 1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.039 -9.959 3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.005 -9.271 1.819 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.182 -10.644 1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.417 -12.017 3.955 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.436 -10.936 4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.830 -8.189 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.676 -8.719 4.221 1.00 0.00 H new ATOM 318 N GLY A 24 0.086 -12.487 -2.475 1.00 0.00 N ATOM 319 CA GLY A 24 -0.534 -12.796 -3.800 1.00 0.00 C ATOM 320 C GLY A 24 -1.495 -11.688 -4.224 1.00 0.00 C ATOM 321 O GLY A 24 -2.624 -11.947 -4.591 1.00 0.00 O ATOM 0 H GLY A 24 0.487 -11.551 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.246 -12.914 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.068 -13.744 -3.744 1.00 0.00 H new ATOM 325 N ASN A 25 -0.998 -10.480 -4.157 1.00 0.00 N ATOM 326 CA ASN A 25 -1.792 -9.266 -4.536 1.00 0.00 C ATOM 327 C ASN A 25 -0.955 -8.460 -5.533 1.00 0.00 C ATOM 328 O ASN A 25 0.137 -8.861 -5.887 1.00 0.00 O ATOM 329 CB ASN A 25 -2.066 -8.437 -3.276 1.00 0.00 C ATOM 330 CG ASN A 25 -2.882 -9.277 -2.298 1.00 0.00 C ATOM 331 OD1 ASN A 25 -4.090 -9.172 -2.203 1.00 0.00 O ATOM 332 ND2 ASN A 25 -2.241 -10.133 -1.554 1.00 0.00 N ATOM 0 H ASN A 25 -0.048 -10.276 -3.847 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.746 -9.540 -4.986 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.127 -8.129 -2.816 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.608 -7.527 -3.534 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.752 -10.716 -0.891 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.228 -10.220 -1.634 1.00 0.00 H new ATOM 339 N ARG A 26 -1.485 -7.348 -5.970 1.00 0.00 N ATOM 340 CA ARG A 26 -0.747 -6.480 -6.942 1.00 0.00 C ATOM 341 C ARG A 26 -1.027 -5.023 -6.562 1.00 0.00 C ATOM 342 O ARG A 26 -1.068 -4.136 -7.394 1.00 0.00 O ATOM 343 CB ARG A 26 -1.256 -6.854 -8.357 1.00 0.00 C ATOM 344 CG ARG A 26 -2.778 -6.587 -8.495 1.00 0.00 C ATOM 345 CD ARG A 26 -3.445 -7.723 -9.302 1.00 0.00 C ATOM 346 NE ARG A 26 -2.771 -7.861 -10.630 1.00 0.00 N ATOM 347 CZ ARG A 26 -2.186 -8.984 -10.935 1.00 0.00 C ATOM 348 NH1 ARG A 26 -2.933 -9.996 -11.274 1.00 0.00 N ATOM 349 NH2 ARG A 26 -0.886 -9.046 -10.886 1.00 0.00 N ATOM 0 H ARG A 26 -2.403 -6.999 -5.695 1.00 0.00 H new ATOM 0 HA ARG A 26 0.334 -6.620 -6.925 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.714 -6.277 -9.106 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.049 -7.906 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.234 -6.516 -7.507 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.944 -5.631 -8.992 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.379 -8.661 -8.751 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.505 -7.509 -9.442 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.769 -7.083 -11.290 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.948 -9.896 -11.295 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.503 -10.888 -11.518 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.346 -8.225 -10.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.408 -9.916 -11.121 1.00 0.00 H new ATOM 363 N GLY A 27 -1.207 -4.854 -5.276 1.00 0.00 N ATOM 364 CA GLY A 27 -1.495 -3.527 -4.666 1.00 0.00 C ATOM 365 C GLY A 27 -0.472 -3.252 -3.571 1.00 0.00 C ATOM 366 O GLY A 27 0.585 -3.854 -3.531 1.00 0.00 O ATOM 0 H GLY A 27 -1.163 -5.617 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.453 -2.746 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.503 -3.514 -4.251 1.00 0.00 H new ATOM 370 N GLY A 28 -0.830 -2.342 -2.705 1.00 0.00 N ATOM 371 CA GLY A 28 0.068 -1.962 -1.578 1.00 0.00 C ATOM 372 C GLY A 28 0.148 -0.456 -1.535 1.00 0.00 C ATOM 373 O GLY A 28 1.149 0.141 -1.887 1.00 0.00 O ATOM 0 H GLY A 28 -1.718 -1.840 -2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.318 -2.350 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.059 -2.393 -1.718 1.00 0.00 H new ATOM 377 N TYR A 29 -0.943 0.103 -1.096 1.00 0.00 N ATOM 378 CA TYR A 29 -1.050 1.578 -0.987 1.00 0.00 C ATOM 379 C TYR A 29 -1.679 1.880 0.368 1.00 0.00 C ATOM 380 O TYR A 29 -2.014 0.969 1.098 1.00 0.00 O ATOM 381 CB TYR A 29 -1.928 2.102 -2.158 1.00 0.00 C ATOM 382 CG TYR A 29 -3.421 1.812 -1.921 1.00 0.00 C ATOM 383 CD1 TYR A 29 -3.914 0.519 -1.828 1.00 0.00 C ATOM 384 CD2 TYR A 29 -4.295 2.873 -1.788 1.00 0.00 C ATOM 385 CE1 TYR A 29 -5.256 0.298 -1.606 1.00 0.00 C ATOM 386 CE2 TYR A 29 -5.634 2.652 -1.567 1.00 0.00 C ATOM 387 CZ TYR A 29 -6.124 1.366 -1.474 1.00 0.00 C ATOM 388 OH TYR A 29 -7.470 1.159 -1.247 1.00 0.00 O ATOM 0 H TYR A 29 -1.776 -0.409 -0.805 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.080 2.070 -1.054 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.779 3.176 -2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.609 1.635 -3.090 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.242 -0.320 -1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.924 3.885 -1.858 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.631 -0.712 -1.535 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.307 3.491 -1.466 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.927 2.023 -1.180 1.00 0.00 H new ATOM 398 N CYS A 30 -1.825 3.142 0.666 1.00 0.00 N ATOM 399 CA CYS A 30 -2.428 3.544 1.968 1.00 0.00 C ATOM 400 C CYS A 30 -3.761 4.259 1.753 1.00 0.00 C ATOM 401 O CYS A 30 -3.983 4.877 0.729 1.00 0.00 O ATOM 402 CB CYS A 30 -1.396 4.439 2.671 1.00 0.00 C ATOM 403 SG CYS A 30 -0.613 5.724 1.660 1.00 0.00 S ATOM 0 H CYS A 30 -1.551 3.916 0.060 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.655 2.676 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.884 4.922 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.612 3.800 3.077 1.00 0.00 H new ATOM 408 N ASN A 31 -4.599 4.143 2.751 1.00 0.00 N ATOM 409 CA ASN A 31 -5.957 4.779 2.714 1.00 0.00 C ATOM 410 C ASN A 31 -6.232 5.644 3.953 1.00 0.00 C ATOM 411 O ASN A 31 -5.599 5.469 4.976 1.00 0.00 O ATOM 412 CB ASN A 31 -7.051 3.678 2.609 1.00 0.00 C ATOM 413 CG ASN A 31 -7.171 2.774 3.855 1.00 0.00 C ATOM 414 OD1 ASN A 31 -6.285 2.804 4.810 1.00 0.00 O flip ATOM 415 ND2 ASN A 31 -8.107 2.008 3.971 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.398 3.626 3.607 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.983 5.430 1.840 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.014 4.156 2.429 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.838 3.053 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.819 1.959 3.242 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.181 1.414 4.797 1.00 0.00 H new ATOM 422 N GLY A 32 -7.187 6.531 3.779 1.00 0.00 N ATOM 423 CA GLY A 32 -7.667 7.509 4.817 1.00 0.00 C ATOM 424 C GLY A 32 -7.011 7.429 6.202 1.00 0.00 C ATOM 425 O GLY A 32 -6.206 8.273 6.545 1.00 0.00 O ATOM 0 H GLY A 32 -7.687 6.620 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.518 8.516 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.741 7.371 4.942 1.00 0.00 H new ATOM 429 N LYS A 33 -7.396 6.418 6.946 1.00 0.00 N ATOM 430 CA LYS A 33 -6.867 6.168 8.332 1.00 0.00 C ATOM 431 C LYS A 33 -5.396 6.574 8.534 1.00 0.00 C ATOM 432 O LYS A 33 -5.026 7.173 9.525 1.00 0.00 O ATOM 433 CB LYS A 33 -6.964 4.657 8.713 1.00 0.00 C ATOM 434 CG LYS A 33 -8.372 4.047 8.492 1.00 0.00 C ATOM 435 CD LYS A 33 -8.422 3.344 7.109 1.00 0.00 C ATOM 436 CE LYS A 33 -9.766 2.620 6.914 1.00 0.00 C ATOM 437 NZ LYS A 33 -10.899 3.583 7.006 1.00 0.00 N ATOM 0 H LYS A 33 -8.082 5.728 6.639 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.496 6.793 8.966 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.238 4.096 8.124 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.686 4.537 9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.598 3.332 9.283 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.130 4.828 8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.281 4.079 6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.603 2.629 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.781 2.125 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.880 1.843 7.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.775 3.120 6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.009 3.897 7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.705 4.406 6.400 1.00 0.00 H new ATOM 451 N GLY A 34 -4.622 6.209 7.550 1.00 0.00 N ATOM 452 CA GLY A 34 -3.154 6.471 7.513 1.00 0.00 C ATOM 453 C GLY A 34 -2.534 5.089 7.729 1.00 0.00 C ATOM 454 O GLY A 34 -1.545 4.945 8.422 1.00 0.00 O ATOM 0 H GLY A 34 -4.967 5.714 6.728 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.848 6.903 6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.852 7.171 8.292 1.00 0.00 H new ATOM 458 N VAL A 35 -3.159 4.114 7.111 1.00 0.00 N ATOM 459 CA VAL A 35 -2.698 2.689 7.213 1.00 0.00 C ATOM 460 C VAL A 35 -2.602 2.084 5.801 1.00 0.00 C ATOM 461 O VAL A 35 -3.207 2.603 4.882 1.00 0.00 O ATOM 462 CB VAL A 35 -3.731 1.919 8.103 1.00 0.00 C ATOM 463 CG1 VAL A 35 -3.253 0.479 8.406 1.00 0.00 C ATOM 464 CG2 VAL A 35 -3.941 2.661 9.448 1.00 0.00 C ATOM 0 H VAL A 35 -3.986 4.248 6.529 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.710 2.619 7.668 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.667 1.874 7.547 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.993 -0.027 9.026 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.128 -0.067 7.471 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.301 0.515 8.935 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.662 2.114 10.056 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.992 2.726 9.980 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.318 3.665 9.254 1.00 0.00 H new ATOM 474 N CYS A 36 -1.862 1.004 5.698 1.00 0.00 N ATOM 475 CA CYS A 36 -1.656 0.286 4.393 1.00 0.00 C ATOM 476 C CYS A 36 -2.693 -0.831 4.173 1.00 0.00 C ATOM 477 O CYS A 36 -3.078 -1.528 5.091 1.00 0.00 O ATOM 478 CB CYS A 36 -0.251 -0.372 4.359 1.00 0.00 C ATOM 479 SG CYS A 36 1.241 0.490 3.796 1.00 0.00 S ATOM 0 H CYS A 36 -1.377 0.577 6.487 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.762 1.035 3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.046 -0.711 5.374 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.344 -1.263 3.738 1.00 0.00 H new ATOM 484 N VAL A 37 -3.096 -0.940 2.932 1.00 0.00 N ATOM 485 CA VAL A 37 -4.092 -1.955 2.474 1.00 0.00 C ATOM 486 C VAL A 37 -3.545 -2.553 1.162 1.00 0.00 C ATOM 487 O VAL A 37 -2.805 -1.894 0.454 1.00 0.00 O ATOM 488 CB VAL A 37 -5.462 -1.252 2.230 1.00 0.00 C ATOM 489 CG1 VAL A 37 -6.511 -2.265 1.708 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.985 -0.627 3.547 1.00 0.00 C ATOM 0 H VAL A 37 -2.757 -0.336 2.183 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.243 -2.740 3.215 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.310 -0.471 1.484 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.460 -1.754 1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.164 -2.696 0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.648 -3.058 2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.942 -0.139 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.114 -1.409 4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.267 0.108 3.911 1.00 0.00 H new ATOM 500 N CYS A 38 -3.938 -3.770 0.876 1.00 0.00 N ATOM 501 CA CYS A 38 -3.476 -4.459 -0.374 1.00 0.00 C ATOM 502 C CYS A 38 -4.680 -4.571 -1.322 1.00 0.00 C ATOM 503 O CYS A 38 -5.807 -4.628 -0.866 1.00 0.00 O ATOM 504 CB CYS A 38 -2.958 -5.862 -0.033 1.00 0.00 C ATOM 505 SG CYS A 38 -1.593 -6.015 1.148 1.00 0.00 S ATOM 0 H CYS A 38 -4.566 -4.323 1.460 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.670 -3.894 -0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.797 -6.441 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.646 -6.336 -0.964 1.00 0.00 H new ATOM 510 N ARG A 39 -4.417 -4.599 -2.607 1.00 0.00 N ATOM 511 CA ARG A 39 -5.527 -4.705 -3.611 1.00 0.00 C ATOM 512 C ARG A 39 -5.211 -5.578 -4.836 1.00 0.00 C ATOM 513 O ARG A 39 -4.123 -6.097 -5.008 1.00 0.00 O ATOM 514 CB ARG A 39 -5.909 -3.256 -4.075 1.00 0.00 C ATOM 515 CG ARG A 39 -7.264 -2.824 -3.468 1.00 0.00 C ATOM 516 CD ARG A 39 -8.407 -3.683 -4.065 1.00 0.00 C ATOM 517 NE ARG A 39 -9.710 -3.197 -3.516 1.00 0.00 N ATOM 518 CZ ARG A 39 -10.629 -2.772 -4.335 1.00 0.00 C ATOM 519 NH1 ARG A 39 -11.465 -3.637 -4.837 1.00 0.00 N ATOM 520 NH2 ARG A 39 -10.668 -1.501 -4.616 1.00 0.00 N ATOM 0 H ARG A 39 -3.479 -4.553 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.355 -5.208 -3.111 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.130 -2.556 -3.773 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.965 -3.221 -5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.240 -2.938 -2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.445 -1.769 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.405 -3.611 -5.153 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.260 -4.734 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.877 -3.198 -2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.391 -4.623 -4.586 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.193 -3.328 -5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.989 -0.865 -4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.377 -1.141 -5.255 1.00 0.00 H new ATOM 534 N ASN A 40 -6.229 -5.691 -5.648 1.00 0.00 N ATOM 535 CA ASN A 40 -6.188 -6.478 -6.912 1.00 0.00 C ATOM 536 C ASN A 40 -6.577 -5.514 -8.043 1.00 0.00 C ATOM 537 O ASN A 40 -5.853 -5.478 -9.023 1.00 0.00 O ATOM 538 CB ASN A 40 -7.191 -7.639 -6.818 1.00 0.00 C ATOM 539 CG ASN A 40 -6.755 -8.577 -5.685 1.00 0.00 C ATOM 540 OD1 ASN A 40 -5.708 -9.187 -5.742 1.00 0.00 O ATOM 541 ND2 ASN A 40 -7.516 -8.726 -4.637 1.00 0.00 N ATOM 542 OXT ASN A 40 -7.592 -4.860 -7.853 1.00 0.00 O ATOM 0 H ASN A 40 -7.130 -5.246 -5.474 1.00 0.00 H new ATOM 0 HA ASN A 40 -5.201 -6.902 -7.096 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.194 -7.257 -6.627 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -7.231 -8.181 -7.763 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.228 -9.348 -3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -8.400 -8.221 -4.572 1.00 0.00 H new TER 549 ASN A 40