USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc=-0.00614 X(o=-0.0061,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0111 USER MOD Single : A 9 THR OG1 : rot -130:sc= -0.0211 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 21 HIS : no HD1:sc= -1.61 K(o=-1.6,f=-2.3) USER MOD Single : A 22 ASN : amide:sc= -0.0189 X(o=-0.019,f=0.46) USER MOD Single : A 23 THR OG1 : rot 150:sc= -0.257 USER MOD Single : A 24 SER OG : rot 180:sc= -0.291 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0523 (180deg=-0.492) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.462 K(o=0.46,f=-3.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.227 0.376 -0.140 1.00 20.00 N HETATM 2 CA PCA A 1 0.765 1.708 0.334 1.00 20.00 C HETATM 3 CB PCA A 1 1.296 1.791 1.767 1.00 20.00 C HETATM 4 CG PCA A 1 2.490 0.814 1.766 1.00 20.00 C HETATM 5 CD PCA A 1 2.159 -0.138 0.611 1.00 20.00 C HETATM 6 OE PCA A 1 2.703 -1.210 0.439 1.00 20.00 O HETATM 7 C PCA A 1 1.338 2.764 -0.623 1.00 20.00 C HETATM 8 O PCA A 1 0.679 3.139 -1.569 1.00 20.00 O HETATM 0 H2 PCA A 1 0.855 -0.364 0.489 1.00 20.00 H new HETATM 0 HA PCA A 1 -0.313 1.869 0.340 1.00 20.00 H new HETATM 0 HB2 PCA A 1 1.607 2.804 2.022 1.00 20.00 H new HETATM 0 HB3 PCA A 1 0.538 1.498 2.493 1.00 20.00 H new HETATM 0 HG2 PCA A 1 3.435 1.332 1.603 1.00 20.00 H new HETATM 0 HG3 PCA A 1 2.577 0.283 2.714 1.00 20.00 H new ATOM 15 N PHE A 2 2.534 3.214 -0.367 1.00 20.00 N ATOM 16 CA PHE A 2 3.147 4.242 -1.259 1.00 20.00 C ATOM 17 C PHE A 2 4.271 3.681 -2.125 1.00 20.00 C ATOM 18 O PHE A 2 5.126 2.960 -1.648 1.00 20.00 O ATOM 19 CB PHE A 2 3.709 5.376 -0.411 1.00 20.00 C ATOM 20 CG PHE A 2 2.590 6.342 -0.017 1.00 20.00 C ATOM 21 CD1 PHE A 2 1.714 6.056 1.013 1.00 20.00 C ATOM 22 CD2 PHE A 2 2.454 7.532 -0.708 1.00 20.00 C ATOM 23 CE1 PHE A 2 0.717 6.952 1.348 1.00 20.00 C ATOM 24 CE2 PHE A 2 1.460 8.427 -0.374 1.00 20.00 C ATOM 25 CZ PHE A 2 0.588 8.138 0.652 1.00 20.00 C ATOM 0 H PHE A 2 3.114 2.917 0.418 1.00 20.00 H new ATOM 0 HA PHE A 2 2.359 4.596 -1.924 1.00 20.00 H new ATOM 0 HB2 PHE A 2 4.182 4.971 0.484 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.481 5.908 -0.967 1.00 20.00 H new ATOM 0 HD1 PHE A 2 1.809 5.129 1.558 1.00 20.00 H new ATOM 0 HD2 PHE A 2 3.132 7.762 -1.516 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.037 6.725 2.156 1.00 20.00 H new ATOM 0 HE2 PHE A 2 1.365 9.356 -0.917 1.00 20.00 H new ATOM 0 HZ PHE A 2 -0.194 8.836 0.911 1.00 20.00 H new ATOM 35 N THR A 3 4.229 4.033 -3.383 1.00 20.00 N ATOM 36 CA THR A 3 5.266 3.563 -4.342 1.00 20.00 C ATOM 37 C THR A 3 5.945 4.828 -4.893 1.00 20.00 C ATOM 38 O THR A 3 5.353 5.890 -4.913 1.00 20.00 O ATOM 39 CB THR A 3 4.564 2.751 -5.450 1.00 20.00 C ATOM 40 OG1 THR A 3 3.596 3.648 -5.975 1.00 20.00 O ATOM 41 CG2 THR A 3 3.733 1.573 -4.862 1.00 20.00 C ATOM 0 H THR A 3 3.511 4.633 -3.789 1.00 20.00 H new ATOM 0 HA THR A 3 6.016 2.917 -3.886 1.00 20.00 H new ATOM 0 HB THR A 3 5.300 2.362 -6.153 1.00 20.00 H new ATOM 0 HG1 THR A 3 3.099 3.208 -6.695 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.254 1.025 -5.673 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.392 0.902 -4.311 1.00 20.00 H new ATOM 0 HG23 THR A 3 2.970 1.966 -4.190 1.00 20.00 H new ATOM 49 N ASN A 4 7.169 4.690 -5.329 1.00 20.00 N ATOM 50 CA ASN A 4 7.911 5.865 -5.880 1.00 20.00 C ATOM 51 C ASN A 4 7.534 6.076 -7.353 1.00 20.00 C ATOM 52 O ASN A 4 8.225 6.750 -8.093 1.00 20.00 O ATOM 53 CB ASN A 4 9.404 5.578 -5.742 1.00 20.00 C ATOM 54 CG ASN A 4 9.688 5.202 -4.289 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.783 6.047 -3.424 1.00 20.00 O ATOM 56 ND2 ASN A 4 9.828 3.941 -3.984 1.00 20.00 N ATOM 0 H ASN A 4 7.689 3.813 -5.328 1.00 20.00 H new ATOM 0 HA ASN A 4 7.654 6.774 -5.336 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.698 4.767 -6.408 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.987 6.453 -6.029 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.017 3.667 -3.020 1.00 20.00 H new ATOM 0 HD22 ASN A 4 9.748 3.229 -4.710 1.00 20.00 H new ATOM 63 N VAL A 5 6.434 5.487 -7.736 1.00 20.00 N ATOM 64 CA VAL A 5 5.950 5.596 -9.135 1.00 20.00 C ATOM 65 C VAL A 5 5.127 6.840 -9.484 1.00 20.00 C ATOM 66 O VAL A 5 4.044 7.007 -8.966 1.00 20.00 O ATOM 67 CB VAL A 5 5.145 4.309 -9.397 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.401 4.353 -10.733 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.090 3.101 -9.391 1.00 20.00 C ATOM 0 H VAL A 5 5.842 4.925 -7.124 1.00 20.00 H new ATOM 0 HA VAL A 5 6.820 5.711 -9.781 1.00 20.00 H new ATOM 0 HB VAL A 5 4.404 4.222 -8.603 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.848 3.424 -10.872 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.706 5.193 -10.735 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.118 4.474 -11.545 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.519 2.191 -9.576 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.841 3.223 -10.171 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.582 3.029 -8.421 1.00 20.00 H new ATOM 79 N SER A 6 5.628 7.697 -10.342 1.00 20.00 N ATOM 80 CA SER A 6 4.830 8.906 -10.694 1.00 20.00 C ATOM 81 C SER A 6 3.645 8.436 -11.557 1.00 20.00 C ATOM 82 O SER A 6 3.692 7.359 -12.119 1.00 20.00 O ATOM 83 CB SER A 6 5.714 9.873 -11.485 1.00 20.00 C ATOM 84 OG SER A 6 6.743 10.192 -10.560 1.00 20.00 O ATOM 0 H SER A 6 6.534 7.613 -10.803 1.00 20.00 H new ATOM 0 HA SER A 6 4.467 9.419 -9.803 1.00 20.00 H new ATOM 0 HB2 SER A 6 6.112 9.410 -12.388 1.00 20.00 H new ATOM 0 HB3 SER A 6 5.163 10.760 -11.798 1.00 20.00 H new ATOM 0 HG SER A 6 7.375 10.815 -10.976 1.00 20.00 H new ATOM 90 N CYS A 7 2.615 9.237 -11.646 1.00 20.00 N ATOM 91 CA CYS A 7 1.443 8.813 -12.471 1.00 20.00 C ATOM 92 C CYS A 7 0.610 10.002 -12.966 1.00 20.00 C ATOM 93 O CYS A 7 0.764 11.123 -12.523 1.00 20.00 O ATOM 94 CB CYS A 7 0.568 7.905 -11.618 1.00 20.00 C ATOM 95 SG CYS A 7 -0.161 8.742 -10.186 1.00 20.00 S ATOM 0 H CYS A 7 2.533 10.148 -11.194 1.00 20.00 H new ATOM 0 HA CYS A 7 1.816 8.295 -13.355 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.232 7.498 -12.237 1.00 20.00 H new ATOM 0 HB3 CYS A 7 1.164 7.061 -11.271 1.00 20.00 H new ATOM 100 N THR A 8 -0.252 9.679 -13.889 1.00 20.00 N ATOM 101 CA THR A 8 -1.178 10.678 -14.509 1.00 20.00 C ATOM 102 C THR A 8 -2.585 10.044 -14.580 1.00 20.00 C ATOM 103 O THR A 8 -3.586 10.718 -14.444 1.00 20.00 O ATOM 104 CB THR A 8 -0.697 11.031 -15.926 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.579 9.782 -16.588 1.00 20.00 O ATOM 106 CG2 THR A 8 0.728 11.600 -15.922 1.00 20.00 C ATOM 0 H THR A 8 -0.359 8.732 -14.253 1.00 20.00 H new ATOM 0 HA THR A 8 -1.200 11.591 -13.914 1.00 20.00 H new ATOM 0 HB THR A 8 -1.380 11.753 -16.373 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.275 9.927 -17.508 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.028 11.836 -16.943 1.00 20.00 H new ATOM 0 HG22 THR A 8 0.756 12.506 -15.317 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.413 10.863 -15.503 1.00 20.00 H new ATOM 114 N THR A 9 -2.609 8.751 -14.799 1.00 20.00 N ATOM 115 CA THR A 9 -3.889 7.975 -14.896 1.00 20.00 C ATOM 116 C THR A 9 -3.953 6.876 -13.816 1.00 20.00 C ATOM 117 O THR A 9 -2.989 6.185 -13.559 1.00 20.00 O ATOM 118 CB THR A 9 -3.961 7.339 -16.278 1.00 20.00 C ATOM 119 OG1 THR A 9 -2.719 6.655 -16.368 1.00 20.00 O ATOM 120 CG2 THR A 9 -3.904 8.371 -17.406 1.00 20.00 C ATOM 0 H THR A 9 -1.770 8.184 -14.918 1.00 20.00 H new ATOM 0 HA THR A 9 -4.731 8.650 -14.739 1.00 20.00 H new ATOM 0 HB THR A 9 -4.876 6.756 -16.380 1.00 20.00 H new ATOM 0 HG1 THR A 9 -2.281 6.883 -17.214 1.00 20.00 H new ATOM 0 HG21 THR A 9 -3.959 7.862 -18.368 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.743 9.060 -17.312 1.00 20.00 H new ATOM 0 HG23 THR A 9 -2.969 8.928 -17.343 1.00 20.00 H new ATOM 128 N SER A 10 -5.097 6.732 -13.206 1.00 20.00 N ATOM 129 CA SER A 10 -5.254 5.691 -12.137 1.00 20.00 C ATOM 130 C SER A 10 -5.011 4.244 -12.608 1.00 20.00 C ATOM 131 O SER A 10 -4.662 3.382 -11.824 1.00 20.00 O ATOM 132 CB SER A 10 -6.671 5.800 -11.568 1.00 20.00 C ATOM 133 OG SER A 10 -7.494 5.515 -12.689 1.00 20.00 O ATOM 0 H SER A 10 -5.932 7.286 -13.397 1.00 20.00 H new ATOM 0 HA SER A 10 -4.487 5.892 -11.389 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.835 5.090 -10.757 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.868 6.794 -11.166 1.00 20.00 H new ATOM 0 HG SER A 10 -8.436 5.559 -12.423 1.00 20.00 H new ATOM 139 N LYS A 11 -5.189 3.999 -13.877 1.00 20.00 N ATOM 140 CA LYS A 11 -4.976 2.613 -14.402 1.00 20.00 C ATOM 141 C LYS A 11 -3.557 2.072 -14.148 1.00 20.00 C ATOM 142 O LYS A 11 -3.328 0.878 -14.155 1.00 20.00 O ATOM 143 CB LYS A 11 -5.283 2.630 -15.915 1.00 20.00 C ATOM 144 CG LYS A 11 -4.276 3.511 -16.682 1.00 20.00 C ATOM 145 CD LYS A 11 -4.769 3.670 -18.132 1.00 20.00 C ATOM 146 CE LYS A 11 -3.718 4.445 -18.941 1.00 20.00 C ATOM 147 NZ LYS A 11 -4.256 4.782 -20.291 1.00 20.00 N ATOM 0 H LYS A 11 -5.471 4.691 -14.572 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.645 1.939 -13.867 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -5.251 1.613 -16.306 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -6.294 3.003 -16.079 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -4.185 4.486 -16.204 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -3.286 3.055 -16.667 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -4.941 2.691 -18.580 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -5.721 4.200 -18.149 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -3.442 5.358 -18.413 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -2.812 3.848 -19.041 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -3.537 5.306 -20.830 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -4.498 3.906 -20.797 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -5.108 5.369 -20.188 1.00 20.00 H new ATOM 161 N GLU A 12 -2.631 2.962 -13.917 1.00 20.00 N ATOM 162 CA GLU A 12 -1.227 2.534 -13.664 1.00 20.00 C ATOM 163 C GLU A 12 -1.003 1.934 -12.270 1.00 20.00 C ATOM 164 O GLU A 12 -0.374 0.901 -12.123 1.00 20.00 O ATOM 165 CB GLU A 12 -0.367 3.781 -13.906 1.00 20.00 C ATOM 166 CG GLU A 12 1.074 3.565 -13.456 1.00 20.00 C ATOM 167 CD GLU A 12 1.964 4.523 -14.251 1.00 20.00 C ATOM 168 OE1 GLU A 12 2.094 5.643 -13.783 1.00 20.00 O ATOM 169 OE2 GLU A 12 2.457 4.076 -15.274 1.00 20.00 O ATOM 0 H GLU A 12 -2.787 3.970 -13.893 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.955 1.718 -14.333 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.384 4.035 -14.966 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.794 4.628 -13.368 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.172 3.752 -12.387 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.377 2.532 -13.628 1.00 20.00 H new ATOM 176 N CYS A 13 -1.536 2.600 -11.281 1.00 20.00 N ATOM 177 CA CYS A 13 -1.356 2.083 -9.896 1.00 20.00 C ATOM 178 C CYS A 13 -1.814 0.628 -9.778 1.00 20.00 C ATOM 179 O CYS A 13 -1.186 -0.146 -9.092 1.00 20.00 O ATOM 180 CB CYS A 13 -2.155 2.928 -8.900 1.00 20.00 C ATOM 181 SG CYS A 13 -2.432 4.673 -9.264 1.00 20.00 S ATOM 0 H CYS A 13 -2.076 3.461 -11.369 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.292 2.142 -9.667 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.131 2.458 -8.777 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -1.649 2.868 -7.937 1.00 20.00 H new ATOM 186 N TRP A 14 -2.879 0.284 -10.449 1.00 20.00 N ATOM 187 CA TRP A 14 -3.383 -1.123 -10.375 1.00 20.00 C ATOM 188 C TRP A 14 -2.283 -2.172 -10.583 1.00 20.00 C ATOM 189 O TRP A 14 -1.916 -2.876 -9.664 1.00 20.00 O ATOM 190 CB TRP A 14 -4.475 -1.321 -11.436 1.00 20.00 C ATOM 191 CG TRP A 14 -5.818 -0.743 -10.964 1.00 20.00 C ATOM 192 CD1 TRP A 14 -6.024 0.482 -10.396 1.00 20.00 C ATOM 193 CD2 TRP A 14 -7.001 -1.392 -11.051 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.323 0.484 -10.182 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.999 -0.594 -10.540 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.317 -2.645 -11.543 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -9.306 -1.038 -10.514 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.623 -3.091 -11.519 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.619 -2.288 -11.003 1.00 20.00 C ATOM 0 H TRP A 14 -3.422 0.910 -11.043 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.776 -1.269 -9.369 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.175 -0.838 -12.366 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.589 -2.383 -11.651 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.302 1.255 -10.177 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.789 1.285 -9.757 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.540 -3.277 -11.947 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -10.083 -0.406 -10.110 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.866 -4.070 -11.905 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.641 -2.638 -10.982 1.00 20.00 H new ATOM 210 N SER A 15 -1.780 -2.244 -11.786 1.00 20.00 N ATOM 211 CA SER A 15 -0.705 -3.244 -12.087 1.00 20.00 C ATOM 212 C SER A 15 0.436 -3.177 -11.068 1.00 20.00 C ATOM 213 O SER A 15 0.833 -4.172 -10.492 1.00 20.00 O ATOM 214 CB SER A 15 -0.149 -2.973 -13.483 1.00 20.00 C ATOM 215 OG SER A 15 -1.280 -3.120 -14.327 1.00 20.00 O ATOM 0 H SER A 15 -2.062 -1.659 -12.572 1.00 20.00 H new ATOM 0 HA SER A 15 -1.144 -4.240 -12.033 1.00 20.00 H new ATOM 0 HB2 SER A 15 0.279 -1.973 -13.557 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.640 -3.678 -13.744 1.00 20.00 H new ATOM 0 HG SER A 15 -1.017 -2.960 -15.257 1.00 20.00 H new ATOM 221 N VAL A 16 0.916 -1.980 -10.875 1.00 20.00 N ATOM 222 CA VAL A 16 2.034 -1.770 -9.917 1.00 20.00 C ATOM 223 C VAL A 16 1.756 -2.399 -8.542 1.00 20.00 C ATOM 224 O VAL A 16 2.484 -3.256 -8.075 1.00 20.00 O ATOM 225 CB VAL A 16 2.243 -0.256 -9.825 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.340 0.068 -8.805 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.683 0.285 -11.199 1.00 20.00 C ATOM 0 H VAL A 16 0.581 -1.137 -11.341 1.00 20.00 H new ATOM 0 HA VAL A 16 2.938 -2.268 -10.269 1.00 20.00 H new ATOM 0 HB VAL A 16 1.306 0.206 -9.515 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.478 1.148 -8.750 1.00 20.00 H new ATOM 0 HG12 VAL A 16 3.049 -0.311 -7.825 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.274 -0.402 -9.113 1.00 20.00 H new ATOM 0 HG21 VAL A 16 2.832 1.363 -11.135 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.616 -0.193 -11.497 1.00 20.00 H new ATOM 0 HG23 VAL A 16 1.912 0.069 -11.939 1.00 20.00 H new ATOM 237 N CYS A 17 0.696 -1.960 -7.932 1.00 20.00 N ATOM 238 CA CYS A 17 0.321 -2.479 -6.595 1.00 20.00 C ATOM 239 C CYS A 17 0.180 -4.004 -6.564 1.00 20.00 C ATOM 240 O CYS A 17 0.743 -4.642 -5.702 1.00 20.00 O ATOM 241 CB CYS A 17 -1.002 -1.819 -6.187 1.00 20.00 C ATOM 242 SG CYS A 17 -1.093 -0.012 -6.249 1.00 20.00 S ATOM 0 H CYS A 17 0.065 -1.253 -8.310 1.00 20.00 H new ATOM 0 HA CYS A 17 1.119 -2.234 -5.894 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -1.788 -2.217 -6.829 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.233 -2.132 -5.169 1.00 20.00 H new ATOM 247 N GLN A 18 -0.550 -4.554 -7.493 1.00 20.00 N ATOM 248 CA GLN A 18 -0.728 -6.035 -7.517 1.00 20.00 C ATOM 249 C GLN A 18 0.608 -6.796 -7.475 1.00 20.00 C ATOM 250 O GLN A 18 0.804 -7.667 -6.650 1.00 20.00 O ATOM 251 CB GLN A 18 -1.498 -6.418 -8.790 1.00 20.00 C ATOM 252 CG GLN A 18 -2.930 -5.856 -8.733 1.00 20.00 C ATOM 253 CD GLN A 18 -3.591 -6.081 -10.098 1.00 20.00 C ATOM 254 OE1 GLN A 18 -3.905 -5.146 -10.806 1.00 20.00 O ATOM 255 NE2 GLN A 18 -3.823 -7.303 -10.494 1.00 20.00 N ATOM 0 H GLN A 18 -1.030 -4.045 -8.235 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.283 -6.318 -6.622 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -0.981 -6.029 -9.667 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.529 -7.503 -8.893 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.501 -6.352 -7.948 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -2.911 -4.793 -8.491 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.560 -8.090 -9.901 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.267 -7.471 -11.397 1.00 20.00 H new ATOM 264 N ARG A 19 1.498 -6.448 -8.362 1.00 20.00 N ATOM 265 CA ARG A 19 2.824 -7.134 -8.395 1.00 20.00 C ATOM 266 C ARG A 19 3.655 -6.973 -7.108 1.00 20.00 C ATOM 267 O ARG A 19 4.126 -7.937 -6.536 1.00 20.00 O ATOM 268 CB ARG A 19 3.625 -6.587 -9.585 1.00 20.00 C ATOM 269 CG ARG A 19 3.061 -7.158 -10.894 1.00 20.00 C ATOM 270 CD ARG A 19 3.885 -6.645 -12.090 1.00 20.00 C ATOM 271 NE ARG A 19 3.400 -7.370 -13.303 1.00 20.00 N ATOM 272 CZ ARG A 19 3.854 -7.071 -14.493 1.00 20.00 C ATOM 273 NH1 ARG A 19 4.742 -6.124 -14.644 1.00 20.00 N ATOM 274 NH2 ARG A 19 3.391 -7.742 -15.515 1.00 20.00 N ATOM 0 H ARG A 19 1.367 -5.720 -9.065 1.00 20.00 H new ATOM 0 HA ARG A 19 2.623 -8.201 -8.491 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.575 -5.498 -9.600 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.676 -6.856 -9.483 1.00 20.00 H new ATOM 0 HG2 ARG A 19 3.085 -8.247 -10.866 1.00 20.00 H new ATOM 0 HG3 ARG A 19 2.017 -6.865 -11.008 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.761 -5.569 -12.210 1.00 20.00 H new ATOM 0 HD3 ARG A 19 4.948 -6.828 -11.932 1.00 20.00 H new ATOM 0 HE ARG A 19 2.704 -8.109 -13.202 1.00 20.00 H new ATOM 0 HH11 ARG A 19 5.086 -5.613 -13.831 1.00 20.00 H new ATOM 0 HH12 ARG A 19 5.092 -5.896 -15.575 1.00 20.00 H new ATOM 0 HH21 ARG A 19 2.696 -8.475 -15.371 1.00 20.00 H new ATOM 0 HH22 ARG A 19 3.725 -7.533 -16.456 1.00 20.00 H new ATOM 288 N LEU A 20 3.810 -5.750 -6.689 1.00 20.00 N ATOM 289 CA LEU A 20 4.601 -5.468 -5.454 1.00 20.00 C ATOM 290 C LEU A 20 4.000 -5.995 -4.147 1.00 20.00 C ATOM 291 O LEU A 20 4.696 -6.571 -3.336 1.00 20.00 O ATOM 292 CB LEU A 20 4.783 -3.954 -5.317 1.00 20.00 C ATOM 293 CG LEU A 20 6.044 -3.446 -6.033 1.00 20.00 C ATOM 294 CD1 LEU A 20 6.029 -3.806 -7.522 1.00 20.00 C ATOM 295 CD2 LEU A 20 6.093 -1.918 -5.936 1.00 20.00 C ATOM 0 H LEU A 20 3.422 -4.927 -7.149 1.00 20.00 H new ATOM 0 HA LEU A 20 5.541 -6.002 -5.589 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.908 -3.448 -5.725 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.839 -3.692 -4.260 1.00 20.00 H new ATOM 0 HG LEU A 20 6.906 -3.912 -5.555 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.936 -3.431 -7.996 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.982 -4.889 -7.634 1.00 20.00 H new ATOM 0 HD13 LEU A 20 5.158 -3.354 -7.997 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.985 -1.550 -6.442 1.00 20.00 H new ATOM 0 HD22 LEU A 20 5.207 -1.495 -6.409 1.00 20.00 H new ATOM 0 HD23 LEU A 20 6.122 -1.621 -4.888 1.00 20.00 H new ATOM 307 N HIS A 21 2.723 -5.783 -3.980 1.00 20.00 N ATOM 308 CA HIS A 21 2.025 -6.240 -2.743 1.00 20.00 C ATOM 309 C HIS A 21 0.889 -7.211 -3.110 1.00 20.00 C ATOM 310 O HIS A 21 1.115 -8.203 -3.771 1.00 20.00 O ATOM 311 CB HIS A 21 1.509 -4.966 -2.059 1.00 20.00 C ATOM 312 CG HIS A 21 2.672 -3.962 -2.043 1.00 20.00 C ATOM 313 ND1 HIS A 21 3.877 -4.254 -1.675 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.744 -2.613 -2.389 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.634 -3.207 -1.778 1.00 20.00 C ATOM 316 NE2 HIS A 21 3.971 -2.169 -2.217 1.00 20.00 N ATOM 0 H HIS A 21 2.126 -5.307 -4.656 1.00 20.00 H new ATOM 0 HA HIS A 21 2.683 -6.788 -2.068 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.654 -4.558 -2.599 1.00 20.00 H new ATOM 0 HB3 HIS A 21 1.172 -5.182 -1.045 1.00 20.00 H new ATOM 0 HD2 HIS A 21 1.915 -2.020 -2.746 1.00 20.00 H new ATOM 0 HE1 HIS A 21 5.685 -3.194 -1.531 1.00 20.00 H new ATOM 0 HE2 HIS A 21 4.325 -1.228 -2.388 1.00 20.00 H new ATOM 324 N ASN A 22 -0.305 -6.905 -2.672 1.00 20.00 N ATOM 325 CA ASN A 22 -1.470 -7.788 -2.982 1.00 20.00 C ATOM 326 C ASN A 22 -2.790 -7.054 -2.721 1.00 20.00 C ATOM 327 O ASN A 22 -3.588 -7.440 -1.893 1.00 20.00 O ATOM 328 CB ASN A 22 -1.374 -9.059 -2.113 1.00 20.00 C ATOM 329 CG ASN A 22 -1.051 -8.701 -0.664 1.00 20.00 C ATOM 330 OD1 ASN A 22 -1.900 -8.293 0.104 1.00 20.00 O ATOM 331 ND2 ASN A 22 0.182 -8.843 -0.263 1.00 20.00 N ATOM 0 H ASN A 22 -0.524 -6.081 -2.112 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.448 -8.063 -4.036 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -2.316 -9.607 -2.156 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -0.603 -9.719 -2.510 1.00 20.00 H new ATOM 0 HD21 ASN A 22 0.436 -8.611 0.697 1.00 20.00 H new ATOM 0 HD22 ASN A 22 0.892 -9.186 -0.910 1.00 20.00 H new ATOM 338 N THR A 23 -2.963 -5.995 -3.464 1.00 20.00 N ATOM 339 CA THR A 23 -4.192 -5.153 -3.352 1.00 20.00 C ATOM 340 C THR A 23 -4.845 -5.092 -4.739 1.00 20.00 C ATOM 341 O THR A 23 -4.723 -6.000 -5.538 1.00 20.00 O ATOM 342 CB THR A 23 -3.804 -3.735 -2.904 1.00 20.00 C ATOM 343 OG1 THR A 23 -2.953 -3.273 -3.942 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.891 -3.730 -1.691 1.00 20.00 C ATOM 0 H THR A 23 -2.291 -5.670 -4.159 1.00 20.00 H new ATOM 0 HA THR A 23 -4.882 -5.577 -2.622 1.00 20.00 H new ATOM 0 HB THR A 23 -4.710 -3.168 -2.690 1.00 20.00 H new ATOM 0 HG1 THR A 23 -3.034 -2.300 -4.023 1.00 20.00 H new ATOM 0 HG21 THR A 23 -2.651 -2.702 -1.421 1.00 20.00 H new ATOM 0 HG22 THR A 23 -3.394 -4.217 -0.855 1.00 20.00 H new ATOM 0 HG23 THR A 23 -1.972 -4.268 -1.925 1.00 20.00 H new ATOM 352 N SER A 24 -5.524 -4.007 -4.979 1.00 20.00 N ATOM 353 CA SER A 24 -6.210 -3.806 -6.295 1.00 20.00 C ATOM 354 C SER A 24 -6.683 -2.349 -6.378 1.00 20.00 C ATOM 355 O SER A 24 -6.554 -1.689 -7.391 1.00 20.00 O ATOM 356 CB SER A 24 -7.423 -4.746 -6.397 1.00 20.00 C ATOM 357 OG SER A 24 -8.193 -4.443 -5.244 1.00 20.00 O ATOM 0 H SER A 24 -5.637 -3.240 -4.316 1.00 20.00 H new ATOM 0 HA SER A 24 -5.522 -4.026 -7.111 1.00 20.00 H new ATOM 0 HB2 SER A 24 -7.989 -4.569 -7.312 1.00 20.00 H new ATOM 0 HB3 SER A 24 -7.117 -5.792 -6.408 1.00 20.00 H new ATOM 0 HG SER A 24 -8.997 -5.004 -5.231 1.00 20.00 H new ATOM 363 N ARG A 25 -7.216 -1.904 -5.276 1.00 20.00 N ATOM 364 CA ARG A 25 -7.731 -0.510 -5.168 1.00 20.00 C ATOM 365 C ARG A 25 -6.582 0.498 -5.062 1.00 20.00 C ATOM 366 O ARG A 25 -5.687 0.350 -4.253 1.00 20.00 O ATOM 367 CB ARG A 25 -8.626 -0.429 -3.926 1.00 20.00 C ATOM 368 CG ARG A 25 -9.975 -1.120 -4.204 1.00 20.00 C ATOM 369 CD ARG A 25 -10.732 -1.323 -2.881 1.00 20.00 C ATOM 370 NE ARG A 25 -10.832 -0.021 -2.159 1.00 20.00 N ATOM 371 CZ ARG A 25 -11.362 0.013 -0.965 1.00 20.00 C ATOM 372 NH1 ARG A 25 -11.798 -1.093 -0.415 1.00 20.00 N ATOM 373 NH2 ARG A 25 -11.440 1.162 -0.345 1.00 20.00 N ATOM 0 H ARG A 25 -7.319 -2.460 -4.427 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.299 -0.260 -6.064 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -8.132 -0.905 -3.079 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.791 0.613 -3.654 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -10.571 -0.515 -4.887 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.809 -2.081 -4.691 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -11.728 -1.720 -3.077 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -10.214 -2.055 -2.262 1.00 20.00 H new ATOM 0 HE ARG A 25 -10.489 0.836 -2.594 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.723 -1.977 -0.919 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -12.212 -1.070 0.517 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -11.091 2.009 -0.794 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -11.850 1.211 0.588 1.00 20.00 H new ATOM 387 N GLY A 26 -6.646 1.508 -5.885 1.00 20.00 N ATOM 388 CA GLY A 26 -5.584 2.554 -5.869 1.00 20.00 C ATOM 389 C GLY A 26 -6.090 3.845 -6.523 1.00 20.00 C ATOM 390 O GLY A 26 -7.124 3.852 -7.161 1.00 20.00 O ATOM 0 H GLY A 26 -7.389 1.655 -6.569 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -5.279 2.755 -4.842 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.702 2.193 -6.398 1.00 20.00 H new ATOM 394 N LYS A 27 -5.336 4.898 -6.345 1.00 20.00 N ATOM 395 CA LYS A 27 -5.713 6.226 -6.926 1.00 20.00 C ATOM 396 C LYS A 27 -4.432 6.931 -7.361 1.00 20.00 C ATOM 397 O LYS A 27 -3.364 6.431 -7.087 1.00 20.00 O ATOM 398 CB LYS A 27 -6.419 7.080 -5.870 1.00 20.00 C ATOM 399 CG LYS A 27 -7.592 6.303 -5.259 1.00 20.00 C ATOM 400 CD LYS A 27 -8.356 7.235 -4.320 1.00 20.00 C ATOM 401 CE LYS A 27 -9.421 6.424 -3.569 1.00 20.00 C ATOM 402 NZ LYS A 27 -10.318 5.727 -4.534 1.00 20.00 N ATOM 0 H LYS A 27 -4.464 4.897 -5.816 1.00 20.00 H new ATOM 0 HA LYS A 27 -6.386 6.084 -7.772 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -5.713 7.362 -5.088 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -6.781 8.004 -6.321 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -8.251 5.933 -6.044 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -7.227 5.433 -4.714 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -7.670 7.702 -3.613 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -8.825 8.039 -4.887 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -8.940 5.694 -2.918 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -10.007 7.085 -2.930 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -11.163 5.382 -4.035 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -10.604 6.390 -5.283 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -9.813 4.922 -4.958 1.00 20.00 H new ATOM 416 N CYS A 28 -4.545 8.058 -8.013 1.00 20.00 N ATOM 417 CA CYS A 28 -3.306 8.771 -8.456 1.00 20.00 C ATOM 418 C CYS A 28 -3.259 10.278 -8.139 1.00 20.00 C ATOM 419 O CYS A 28 -4.153 11.019 -8.506 1.00 20.00 O ATOM 420 CB CYS A 28 -3.160 8.564 -9.974 1.00 20.00 C ATOM 421 SG CYS A 28 -1.898 9.572 -10.795 1.00 20.00 S ATOM 0 H CYS A 28 -5.426 8.512 -8.256 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.482 8.340 -7.887 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.934 7.514 -10.157 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -4.122 8.769 -10.443 1.00 20.00 H new ATOM 426 N MET A 29 -2.209 10.687 -7.461 1.00 20.00 N ATOM 427 CA MET A 29 -2.051 12.124 -7.106 1.00 20.00 C ATOM 428 C MET A 29 -0.919 12.581 -8.023 1.00 20.00 C ATOM 429 O MET A 29 -0.047 11.799 -8.357 1.00 20.00 O ATOM 430 CB MET A 29 -1.658 12.267 -5.625 1.00 20.00 C ATOM 431 CG MET A 29 -2.929 12.435 -4.770 1.00 20.00 C ATOM 432 SD MET A 29 -4.224 11.174 -4.879 1.00 20.00 S ATOM 433 CE MET A 29 -4.505 10.905 -3.112 1.00 20.00 C ATOM 0 H MET A 29 -1.455 10.079 -7.140 1.00 20.00 H new ATOM 0 HA MET A 29 -2.961 12.710 -7.232 1.00 20.00 H new ATOM 0 HB2 MET A 29 -1.101 11.389 -5.299 1.00 20.00 H new ATOM 0 HB3 MET A 29 -1.002 13.127 -5.493 1.00 20.00 H new ATOM 0 HG2 MET A 29 -2.619 12.501 -3.727 1.00 20.00 H new ATOM 0 HG3 MET A 29 -3.378 13.393 -5.031 1.00 20.00 H new ATOM 0 HE1 MET A 29 -5.280 10.151 -2.978 1.00 20.00 H new ATOM 0 HE2 MET A 29 -3.581 10.564 -2.645 1.00 20.00 H new ATOM 0 HE3 MET A 29 -4.823 11.839 -2.648 1.00 20.00 H new ATOM 443 N ASN A 30 -0.974 13.838 -8.384 1.00 20.00 N ATOM 444 CA ASN A 30 0.043 14.453 -9.294 1.00 20.00 C ATOM 445 C ASN A 30 1.468 14.030 -8.939 1.00 20.00 C ATOM 446 O ASN A 30 2.341 13.950 -9.781 1.00 20.00 O ATOM 447 CB ASN A 30 -0.046 15.976 -9.191 1.00 20.00 C ATOM 448 CG ASN A 30 -1.449 16.461 -9.558 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.422 16.167 -8.894 1.00 20.00 O ATOM 450 ND2 ASN A 30 -1.590 17.214 -10.615 1.00 20.00 N ATOM 0 H ASN A 30 -1.703 14.483 -8.077 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.174 14.109 -10.305 1.00 20.00 H new ATOM 0 HB2 ASN A 30 0.200 16.292 -8.177 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.688 16.434 -9.854 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -2.515 17.553 -10.880 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -0.775 17.464 -11.176 1.00 20.00 H new ATOM 457 N LYS A 31 1.653 13.760 -7.684 1.00 20.00 N ATOM 458 CA LYS A 31 2.989 13.336 -7.209 1.00 20.00 C ATOM 459 C LYS A 31 3.269 11.852 -7.495 1.00 20.00 C ATOM 460 O LYS A 31 4.308 11.526 -8.033 1.00 20.00 O ATOM 461 CB LYS A 31 3.049 13.636 -5.705 1.00 20.00 C ATOM 462 CG LYS A 31 3.042 15.169 -5.497 1.00 20.00 C ATOM 463 CD LYS A 31 2.699 15.526 -4.034 1.00 20.00 C ATOM 464 CE LYS A 31 3.679 14.889 -3.042 1.00 20.00 C ATOM 465 NZ LYS A 31 3.332 15.331 -1.658 1.00 20.00 N ATOM 0 H LYS A 31 0.933 13.815 -6.964 1.00 20.00 H new ATOM 0 HA LYS A 31 3.763 13.885 -7.746 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.198 13.183 -5.196 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.949 13.201 -5.270 1.00 20.00 H new ATOM 0 HG2 LYS A 31 4.018 15.579 -5.756 1.00 20.00 H new ATOM 0 HG3 LYS A 31 2.315 15.628 -6.167 1.00 20.00 H new ATOM 0 HD2 LYS A 31 2.713 16.609 -3.912 1.00 20.00 H new ATOM 0 HD3 LYS A 31 1.686 15.193 -3.808 1.00 20.00 H new ATOM 0 HE2 LYS A 31 3.632 13.802 -3.112 1.00 20.00 H new ATOM 0 HE3 LYS A 31 4.701 15.180 -3.284 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 3.994 14.902 -0.980 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 3.398 16.367 -1.598 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 2.362 15.032 -1.431 1.00 20.00 H new ATOM 479 N LYS A 32 2.357 10.978 -7.149 1.00 20.00 N ATOM 480 CA LYS A 32 2.602 9.520 -7.404 1.00 20.00 C ATOM 481 C LYS A 32 1.309 8.704 -7.369 1.00 20.00 C ATOM 482 O LYS A 32 0.272 9.179 -6.950 1.00 20.00 O ATOM 483 CB LYS A 32 3.579 8.908 -6.344 1.00 20.00 C ATOM 484 CG LYS A 32 5.083 8.996 -6.746 1.00 20.00 C ATOM 485 CD LYS A 32 5.828 10.018 -5.838 1.00 20.00 C ATOM 486 CE LYS A 32 6.048 9.474 -4.403 1.00 20.00 C ATOM 487 NZ LYS A 32 6.684 10.537 -3.564 1.00 20.00 N ATOM 0 H LYS A 32 1.466 11.203 -6.707 1.00 20.00 H new ATOM 0 HA LYS A 32 3.043 9.466 -8.400 1.00 20.00 H new ATOM 0 HB2 LYS A 32 3.436 9.422 -5.393 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.317 7.862 -6.183 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.548 8.014 -6.657 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.170 9.296 -7.790 1.00 20.00 H new ATOM 0 HD2 LYS A 32 6.792 10.262 -6.284 1.00 20.00 H new ATOM 0 HD3 LYS A 32 5.255 10.944 -5.790 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.096 9.171 -3.967 1.00 20.00 H new ATOM 0 HE3 LYS A 32 6.682 8.588 -4.431 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 6.833 10.176 -2.600 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 7.599 10.805 -3.979 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 6.062 11.370 -3.529 1.00 20.00 H new ATOM 501 N CYS A 33 1.419 7.485 -7.819 1.00 20.00 N ATOM 502 CA CYS A 33 0.242 6.571 -7.837 1.00 20.00 C ATOM 503 C CYS A 33 0.265 6.030 -6.381 1.00 20.00 C ATOM 504 O CYS A 33 1.327 5.823 -5.824 1.00 20.00 O ATOM 505 CB CYS A 33 0.523 5.495 -8.888 1.00 20.00 C ATOM 506 SG CYS A 33 -0.710 5.178 -10.176 1.00 20.00 S ATOM 0 H CYS A 33 2.283 7.079 -8.179 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.726 7.000 -8.094 1.00 20.00 H new ATOM 0 HB2 CYS A 33 1.457 5.757 -9.385 1.00 20.00 H new ATOM 0 HB3 CYS A 33 0.695 4.557 -8.360 1.00 20.00 H new ATOM 511 N ARG A 34 -0.878 5.815 -5.787 1.00 20.00 N ATOM 512 CA ARG A 34 -0.932 5.300 -4.380 1.00 20.00 C ATOM 513 C ARG A 34 -1.885 4.106 -4.279 1.00 20.00 C ATOM 514 O ARG A 34 -2.894 4.087 -4.949 1.00 20.00 O ATOM 515 CB ARG A 34 -1.405 6.466 -3.509 1.00 20.00 C ATOM 516 CG ARG A 34 -1.501 6.096 -2.023 1.00 20.00 C ATOM 517 CD ARG A 34 -2.181 7.270 -1.310 1.00 20.00 C ATOM 518 NE ARG A 34 -2.196 6.967 0.147 1.00 20.00 N ATOM 519 CZ ARG A 34 -2.785 7.779 0.983 1.00 20.00 C ATOM 520 NH1 ARG A 34 -3.370 8.867 0.552 1.00 20.00 N ATOM 521 NH2 ARG A 34 -2.766 7.465 2.250 1.00 20.00 N ATOM 0 H ARG A 34 -1.789 5.975 -6.218 1.00 20.00 H new ATOM 0 HA ARG A 34 0.044 4.945 -4.049 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.718 7.304 -3.627 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -2.381 6.803 -3.859 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.076 5.180 -1.891 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.510 5.914 -1.606 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -1.642 8.198 -1.502 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -3.196 7.408 -1.683 1.00 20.00 H new ATOM 0 HE ARG A 34 -1.744 6.121 0.494 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -3.368 9.087 -0.444 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -3.828 9.496 1.212 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -2.302 6.610 2.557 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -3.215 8.075 2.933 1.00 20.00 H new ATOM 535 N CYS A 35 -1.543 3.156 -3.445 1.00 20.00 N ATOM 536 CA CYS A 35 -2.392 1.933 -3.263 1.00 20.00 C ATOM 537 C CYS A 35 -3.088 1.977 -1.896 1.00 20.00 C ATOM 538 O CYS A 35 -2.581 2.572 -0.967 1.00 20.00 O ATOM 539 CB CYS A 35 -1.518 0.680 -3.315 1.00 20.00 C ATOM 540 SG CYS A 35 -0.199 0.615 -4.550 1.00 20.00 S ATOM 0 H CYS A 35 -0.699 3.174 -2.873 1.00 20.00 H new ATOM 0 HA CYS A 35 -3.134 1.907 -4.061 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -1.063 0.550 -2.333 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -2.172 -0.176 -3.479 1.00 20.00 H new ATOM 545 N TYR A 36 -4.232 1.347 -1.813 1.00 20.00 N ATOM 546 CA TYR A 36 -4.988 1.319 -0.525 1.00 20.00 C ATOM 547 C TYR A 36 -4.993 -0.101 0.043 1.00 20.00 C ATOM 548 O TYR A 36 -4.853 -1.063 -0.686 1.00 20.00 O ATOM 549 CB TYR A 36 -6.422 1.798 -0.782 1.00 20.00 C ATOM 550 CG TYR A 36 -6.458 3.331 -0.691 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.925 4.132 -1.685 1.00 20.00 C ATOM 552 CD2 TYR A 36 -7.032 3.931 0.413 1.00 20.00 C ATOM 553 CE1 TYR A 36 -5.968 5.510 -1.572 1.00 20.00 C ATOM 554 CE2 TYR A 36 -7.076 5.306 0.524 1.00 20.00 C ATOM 555 CZ TYR A 36 -6.543 6.105 -0.466 1.00 20.00 C ATOM 556 OH TYR A 36 -6.582 7.481 -0.351 1.00 20.00 O ATOM 0 H TYR A 36 -4.676 0.849 -2.585 1.00 20.00 H new ATOM 0 HA TYR A 36 -4.511 1.978 0.201 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -6.758 1.471 -1.766 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -7.102 1.361 -0.051 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -5.473 3.679 -2.555 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -7.451 3.318 1.197 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -5.549 6.125 -2.354 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -7.531 5.760 1.392 1.00 20.00 H new ATOM 0 HH TYR A 36 -7.023 7.727 0.489 1.00 20.00 H new ATOM 566 N SER A 37 -5.157 -0.187 1.336 1.00 20.00 N ATOM 567 CA SER A 37 -5.174 -1.523 1.998 1.00 20.00 C ATOM 568 C SER A 37 -6.339 -2.354 1.461 1.00 20.00 C ATOM 569 O SER A 37 -7.353 -1.753 1.150 1.00 20.00 O ATOM 570 CB SER A 37 -5.329 -1.321 3.506 1.00 20.00 C ATOM 571 OG SER A 37 -4.249 -0.460 3.841 1.00 20.00 O ATOM 572 OXT SER A 37 -6.135 -3.556 1.394 1.00 20.00 O ATOM 0 H SER A 37 -5.280 0.609 1.962 1.00 20.00 H new ATOM 0 HA SER A 37 -4.244 -2.052 1.790 1.00 20.00 H new ATOM 0 HB2 SER A 37 -6.291 -0.872 3.754 1.00 20.00 H new ATOM 0 HB3 SER A 37 -5.270 -2.266 4.045 1.00 20.00 H new ATOM 0 HG SER A 37 -4.268 -0.270 4.802 1.00 20.00 H new TER 578 SER A 37