USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 283 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 28 LYS NZ :NH3+ 158:sc= 0.671 (180deg=-0.739) USER MOD Set 1.2: A 37 TYR OH : rot 30:sc= 0.795 USER MOD Set 2.1: A 9 SER OG : rot 35:sc= 1.9 USER MOD Set 2.2: A 11 LYS NZ :NH3+ 166:sc= 1.12 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 2.46 (180deg=2.02) USER MOD Single : A 8 THR OG1 : rot -35:sc= 0.123 USER MOD Single : A 12 GLN : amide:sc= -0.257 K(o=-0.26,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 1.33 (180deg=-0.807!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 30 MET CE :methyl -179:sc= -0.0399 (180deg=-0.0423) USER MOD Single : A 31 ASN : amide:sc= 0.735 K(o=0.74,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= 1.2 (180deg=0.98) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0.374 (180deg=0.329) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 2.701 1.585 -2.263 1.00 1.00 N ATOM 18 CA VAL A 2 2.926 2.885 -2.819 1.00 1.00 C ATOM 19 C VAL A 2 2.725 2.581 -4.275 1.00 1.00 C ATOM 20 O VAL A 2 3.200 1.569 -4.782 1.00 1.00 O ATOM 21 CB VAL A 2 4.328 3.454 -2.604 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.396 4.896 -3.147 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.682 3.442 -1.105 1.00 1.00 C ATOM 0 HA VAL A 2 2.284 3.641 -2.367 1.00 1.00 H new ATOM 0 HB VAL A 2 5.047 2.834 -3.141 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.398 5.297 -2.991 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.168 4.895 -4.213 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.671 5.517 -2.621 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.683 3.850 -0.964 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.962 4.050 -0.556 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.651 2.418 -0.732 1.00 1.00 H new ATOM 33 N ILE A 3 1.946 3.416 -4.935 1.00 1.00 N ATOM 34 CA ILE A 3 1.723 3.507 -6.322 1.00 1.00 C ATOM 35 C ILE A 3 2.066 4.946 -6.607 1.00 1.00 C ATOM 36 O ILE A 3 1.934 5.823 -5.755 1.00 1.00 O ATOM 37 CB ILE A 3 0.257 3.305 -6.702 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.664 3.029 -5.487 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.247 2.167 -7.734 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.129 2.772 -5.881 1.00 1.00 C ATOM 0 H ILE A 3 1.403 4.117 -4.432 1.00 1.00 H new ATOM 0 HA ILE A 3 2.293 2.754 -6.866 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.160 4.220 -7.122 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.285 2.165 -4.941 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.622 3.880 -4.807 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.778 1.971 -8.049 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.844 2.455 -8.599 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.668 1.266 -7.287 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.720 2.586 -4.984 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.524 3.645 -6.401 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.182 1.903 -6.537 1.00 1.00 H new ATOM 52 N ASP A 4 2.423 5.212 -7.857 1.00 1.00 N ATOM 53 CA ASP A 4 2.613 6.515 -8.426 1.00 1.00 C ATOM 54 C ASP A 4 1.328 6.953 -9.112 1.00 1.00 C ATOM 55 O ASP A 4 1.267 7.355 -10.276 1.00 1.00 O ATOM 56 CB ASP A 4 3.882 6.623 -9.317 1.00 1.00 C ATOM 57 CG ASP A 4 4.242 8.078 -9.504 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.238 8.822 -8.494 1.00 1.00 O ATOM 59 OD2 ASP A 4 4.488 8.539 -10.648 1.00 1.00 O ATOM 0 H ASP A 4 2.595 4.468 -8.533 1.00 1.00 H new ATOM 0 HA ASP A 4 2.819 7.221 -7.622 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.711 6.088 -8.854 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.701 6.155 -10.284 1.00 1.00 H new ATOM 64 N VAL A 5 0.247 6.908 -8.337 1.00 1.00 N ATOM 65 CA VAL A 5 -1.003 7.536 -8.653 1.00 1.00 C ATOM 66 C VAL A 5 -0.893 8.931 -8.090 1.00 1.00 C ATOM 67 O VAL A 5 -0.690 9.124 -6.890 1.00 1.00 O ATOM 68 CB VAL A 5 -2.197 6.785 -8.086 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.500 7.591 -8.263 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.300 5.439 -8.832 1.00 1.00 C ATOM 0 H VAL A 5 0.232 6.413 -7.445 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.180 7.544 -9.728 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.058 6.627 -7.017 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.336 7.028 -7.848 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.411 8.545 -7.743 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.675 7.771 -9.324 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.149 4.874 -8.448 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.439 5.623 -9.897 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.385 4.867 -8.679 1.00 1.00 H new ATOM 80 N LYS A 6 -0.947 9.951 -8.962 1.00 1.00 N ATOM 81 CA LYS A 6 -0.758 11.317 -8.525 1.00 1.00 C ATOM 82 C LYS A 6 -2.084 11.885 -8.081 1.00 1.00 C ATOM 83 O LYS A 6 -3.143 11.609 -8.642 1.00 1.00 O ATOM 84 CB LYS A 6 -0.111 12.262 -9.569 1.00 1.00 C ATOM 85 CG LYS A 6 1.418 12.166 -9.688 1.00 1.00 C ATOM 86 CD LYS A 6 2.003 10.822 -10.161 1.00 1.00 C ATOM 87 CE LYS A 6 1.762 10.492 -11.638 1.00 1.00 C ATOM 88 NZ LYS A 6 2.328 9.166 -11.946 1.00 1.00 N ATOM 0 H LYS A 6 -1.119 9.843 -9.962 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.044 11.267 -7.703 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.548 12.051 -10.545 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.375 13.289 -9.317 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.753 12.942 -10.377 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.848 12.398 -8.714 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.077 10.826 -9.976 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.578 10.024 -9.552 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.694 10.502 -11.854 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.222 11.251 -12.271 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.286 9.000 -12.972 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.318 9.129 -11.630 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.780 8.432 -11.454 1.00 1.00 H new ATOM 102 N CYS A 7 -2.038 12.666 -7.003 1.00 1.00 N ATOM 103 CA CYS A 7 -3.230 13.105 -6.324 1.00 1.00 C ATOM 104 C CYS A 7 -3.308 14.566 -5.930 1.00 1.00 C ATOM 105 O CYS A 7 -2.347 15.242 -5.589 1.00 1.00 O ATOM 106 CB CYS A 7 -3.505 12.224 -5.090 1.00 1.00 C ATOM 107 SG CYS A 7 -2.031 11.802 -4.116 1.00 1.00 S ATOM 0 H CYS A 7 -1.171 13.005 -6.586 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.002 12.992 -7.085 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.216 12.739 -4.444 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.983 11.301 -5.418 1.00 1.00 H new ATOM 112 N THR A 8 -4.562 15.046 -5.943 1.00 1.00 N ATOM 113 CA THR A 8 -5.012 16.356 -5.473 1.00 1.00 C ATOM 114 C THR A 8 -5.930 16.148 -4.272 1.00 1.00 C ATOM 115 O THR A 8 -6.501 17.046 -3.660 1.00 1.00 O ATOM 116 CB THR A 8 -5.719 17.126 -6.599 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.207 18.397 -6.196 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.924 16.342 -7.148 1.00 1.00 C ATOM 0 H THR A 8 -5.335 14.489 -6.307 1.00 1.00 H new ATOM 0 HA THR A 8 -4.156 16.959 -5.170 1.00 1.00 H new ATOM 0 HB THR A 8 -4.950 17.259 -7.360 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.518 18.349 -5.268 1.00 1.00 H new ATOM 0 HG21 THR A 8 -7.400 16.916 -7.943 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.585 15.385 -7.545 1.00 1.00 H new ATOM 0 HG23 THR A 8 -7.641 16.169 -6.346 1.00 1.00 H new ATOM 126 N SER A 9 -6.120 14.881 -3.882 1.00 1.00 N ATOM 127 CA SER A 9 -7.041 14.489 -2.841 1.00 1.00 C ATOM 128 C SER A 9 -6.823 13.009 -2.636 1.00 1.00 C ATOM 129 O SER A 9 -6.416 12.360 -3.596 1.00 1.00 O ATOM 130 CB SER A 9 -8.519 14.667 -3.287 1.00 1.00 C ATOM 131 OG SER A 9 -8.994 15.996 -3.064 1.00 1.00 O ATOM 0 H SER A 9 -5.621 14.094 -4.298 1.00 1.00 H new ATOM 0 HA SER A 9 -6.869 15.095 -1.952 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.609 14.424 -4.346 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.148 13.962 -2.743 1.00 1.00 H new ATOM 0 HG SER A 9 -8.265 16.633 -3.213 1.00 1.00 H new ATOM 137 N PRO A 10 -7.090 12.384 -1.491 1.00 1.00 N ATOM 138 CA PRO A 10 -6.895 10.940 -1.315 1.00 1.00 C ATOM 139 C PRO A 10 -7.852 10.132 -2.171 1.00 1.00 C ATOM 140 O PRO A 10 -7.519 9.021 -2.577 1.00 1.00 O ATOM 141 CB PRO A 10 -7.169 10.736 0.178 1.00 1.00 C ATOM 142 CG PRO A 10 -8.085 11.898 0.580 1.00 1.00 C ATOM 143 CD PRO A 10 -7.546 13.044 -0.262 1.00 1.00 C ATOM 0 HA PRO A 10 -5.904 10.606 -1.621 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.648 9.775 0.363 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.243 10.747 0.753 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.131 11.687 0.357 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.024 12.114 1.647 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.316 13.787 -0.468 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.730 13.562 0.241 1.00 1.00 H new ATOM 151 N LYS A 11 -9.021 10.719 -2.500 1.00 1.00 N ATOM 152 CA LYS A 11 -10.112 10.185 -3.300 1.00 1.00 C ATOM 153 C LYS A 11 -9.617 9.495 -4.554 1.00 1.00 C ATOM 154 O LYS A 11 -9.974 8.367 -4.877 1.00 1.00 O ATOM 155 CB LYS A 11 -11.067 11.329 -3.750 1.00 1.00 C ATOM 156 CG LYS A 11 -11.576 12.309 -2.671 1.00 1.00 C ATOM 157 CD LYS A 11 -11.988 13.652 -3.321 1.00 1.00 C ATOM 158 CE LYS A 11 -12.180 14.817 -2.337 1.00 1.00 C ATOM 159 NZ LYS A 11 -11.832 16.110 -2.980 1.00 1.00 N ATOM 0 H LYS A 11 -9.232 11.663 -2.177 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.629 9.464 -2.667 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -10.555 11.911 -4.516 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.936 10.873 -4.224 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.427 11.874 -2.147 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -10.797 12.480 -1.928 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -11.229 13.934 -4.051 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -12.918 13.503 -3.870 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -13.214 14.843 -1.993 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -11.555 14.663 -1.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -12.186 16.894 -2.396 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -10.799 16.185 -3.071 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -12.267 16.157 -3.924 1.00 1.00 H new ATOM 173 N GLN A 12 -8.696 10.186 -5.244 1.00 1.00 N ATOM 174 CA GLN A 12 -8.147 9.809 -6.535 1.00 1.00 C ATOM 175 C GLN A 12 -7.407 8.488 -6.509 1.00 1.00 C ATOM 176 O GLN A 12 -7.340 7.766 -7.497 1.00 1.00 O ATOM 177 CB GLN A 12 -7.191 10.885 -7.129 1.00 1.00 C ATOM 178 CG GLN A 12 -7.569 12.373 -6.919 1.00 1.00 C ATOM 179 CD GLN A 12 -9.028 12.737 -7.197 1.00 1.00 C ATOM 180 OE1 GLN A 12 -9.699 13.272 -6.310 1.00 1.00 O ATOM 181 NE2 GLN A 12 -9.519 12.482 -8.425 1.00 1.00 N ATOM 0 H GLN A 12 -8.303 11.059 -4.893 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.027 9.714 -7.172 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.200 10.726 -6.703 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -7.109 10.707 -8.201 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.337 12.645 -5.889 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.934 12.983 -7.561 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -8.929 12.038 -9.128 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -10.481 12.733 -8.652 1.00 1.00 H new ATOM 190 N CYS A 13 -6.840 8.137 -5.346 1.00 1.00 N ATOM 191 CA CYS A 13 -6.099 6.900 -5.211 1.00 1.00 C ATOM 192 C CYS A 13 -6.960 5.763 -4.683 1.00 1.00 C ATOM 193 O CYS A 13 -6.571 4.597 -4.687 1.00 1.00 O ATOM 194 CB CYS A 13 -4.866 7.128 -4.323 1.00 1.00 C ATOM 195 SG CYS A 13 -3.695 5.735 -4.376 1.00 1.00 S ATOM 0 H CYS A 13 -6.887 8.698 -4.495 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.770 6.596 -6.205 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.357 8.038 -4.642 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.189 7.287 -3.294 1.00 1.00 H new ATOM 200 N LEU A 14 -8.197 6.050 -4.250 1.00 1.00 N ATOM 201 CA LEU A 14 -9.061 5.026 -3.701 1.00 1.00 C ATOM 202 C LEU A 14 -9.533 3.981 -4.720 1.00 1.00 C ATOM 203 O LEU A 14 -9.486 2.795 -4.376 1.00 1.00 O ATOM 204 CB LEU A 14 -10.206 5.642 -2.858 1.00 1.00 C ATOM 205 CG LEU A 14 -10.926 4.657 -1.912 1.00 1.00 C ATOM 206 CD1 LEU A 14 -9.989 4.117 -0.818 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.137 5.338 -1.263 1.00 1.00 C ATOM 0 H LEU A 14 -8.609 6.983 -4.274 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.444 4.445 -3.016 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.799 6.460 -2.264 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.942 6.075 -3.535 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.256 3.811 -2.515 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.538 3.428 -0.176 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.153 3.593 -1.281 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.611 4.947 -0.220 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -12.637 4.634 -0.598 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -11.804 6.204 -0.691 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -12.832 5.661 -2.038 1.00 1.00 H new ATOM 219 N PRO A 15 -9.926 4.278 -5.965 1.00 1.00 N ATOM 220 CA PRO A 15 -10.127 3.259 -6.992 1.00 1.00 C ATOM 221 C PRO A 15 -8.905 2.390 -7.306 1.00 1.00 C ATOM 222 O PRO A 15 -9.142 1.182 -7.322 1.00 1.00 O ATOM 223 CB PRO A 15 -10.676 4.029 -8.209 1.00 1.00 C ATOM 224 CG PRO A 15 -11.336 5.265 -7.588 1.00 1.00 C ATOM 225 CD PRO A 15 -10.422 5.586 -6.404 1.00 1.00 C ATOM 0 HA PRO A 15 -10.825 2.499 -6.641 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -9.880 4.305 -8.901 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.394 3.431 -8.771 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.387 6.093 -8.295 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.356 5.058 -7.265 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.604 6.243 -6.699 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -10.966 6.093 -5.607 1.00 1.00 H new ATOM 233 N PRO A 16 -7.646 2.792 -7.524 1.00 1.00 N ATOM 234 CA PRO A 16 -6.548 1.843 -7.705 1.00 1.00 C ATOM 235 C PRO A 16 -6.245 1.063 -6.448 1.00 1.00 C ATOM 236 O PRO A 16 -5.950 -0.121 -6.501 1.00 1.00 O ATOM 237 CB PRO A 16 -5.347 2.693 -8.148 1.00 1.00 C ATOM 238 CG PRO A 16 -5.737 4.145 -7.863 1.00 1.00 C ATOM 239 CD PRO A 16 -7.260 4.142 -7.925 1.00 1.00 C ATOM 0 HA PRO A 16 -6.804 1.084 -8.444 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.447 2.415 -7.599 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.133 2.546 -9.207 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.379 4.469 -6.886 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.310 4.824 -8.601 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.685 4.890 -7.256 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.616 4.374 -8.929 1.00 1.00 H new ATOM 247 N CYS A 17 -6.361 1.691 -5.277 1.00 1.00 N ATOM 248 CA CYS A 17 -6.243 1.020 -4.006 1.00 1.00 C ATOM 249 C CYS A 17 -7.323 -0.009 -3.789 1.00 1.00 C ATOM 250 O CYS A 17 -7.142 -0.974 -3.065 1.00 1.00 O ATOM 251 CB CYS A 17 -6.186 1.969 -2.792 1.00 1.00 C ATOM 252 SG CYS A 17 -4.543 2.717 -2.649 1.00 1.00 S ATOM 0 H CYS A 17 -6.542 2.692 -5.196 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.279 0.516 -4.069 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.940 2.749 -2.897 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.422 1.419 -1.881 1.00 1.00 H new ATOM 257 N LYS A 18 -8.500 0.142 -4.409 1.00 1.00 N ATOM 258 CA LYS A 18 -9.449 -0.952 -4.570 1.00 1.00 C ATOM 259 C LYS A 18 -9.084 -2.050 -5.542 1.00 1.00 C ATOM 260 O LYS A 18 -9.435 -3.208 -5.348 1.00 1.00 O ATOM 261 CB LYS A 18 -10.897 -0.459 -4.839 1.00 1.00 C ATOM 262 CG LYS A 18 -11.850 -0.487 -3.625 1.00 1.00 C ATOM 263 CD LYS A 18 -11.714 0.690 -2.653 1.00 1.00 C ATOM 264 CE LYS A 18 -11.078 0.378 -1.293 1.00 1.00 C ATOM 265 NZ LYS A 18 -9.679 -0.020 -1.453 1.00 1.00 N ATOM 0 H LYS A 18 -8.815 1.025 -4.810 1.00 1.00 H new ATOM 0 HA LYS A 18 -9.394 -1.426 -3.590 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.849 0.562 -5.217 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.329 -1.072 -5.631 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.876 -0.517 -3.991 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.681 -1.412 -3.074 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.122 1.467 -3.137 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.706 1.107 -2.479 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.140 1.254 -0.648 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.634 -0.420 -0.801 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.199 0.020 -0.531 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.634 -0.990 -1.825 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -9.208 0.627 -2.117 1.00 1.00 H new ATOM 279 N ALA A 19 -8.394 -1.682 -6.609 1.00 1.00 N ATOM 280 CA ALA A 19 -8.110 -2.484 -7.772 1.00 1.00 C ATOM 281 C ALA A 19 -7.112 -3.568 -7.489 1.00 1.00 C ATOM 282 O ALA A 19 -7.356 -4.770 -7.530 1.00 1.00 O ATOM 283 CB ALA A 19 -7.523 -1.557 -8.849 1.00 1.00 C ATOM 0 H ALA A 19 -7.992 -0.747 -6.683 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.036 -2.960 -8.094 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.297 -2.137 -9.744 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -8.247 -0.779 -9.093 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.609 -1.097 -8.474 1.00 1.00 H new ATOM 289 N GLN A 20 -5.906 -3.072 -7.216 1.00 1.00 N ATOM 290 CA GLN A 20 -4.699 -3.800 -7.053 1.00 1.00 C ATOM 291 C GLN A 20 -4.622 -4.333 -5.646 1.00 1.00 C ATOM 292 O GLN A 20 -4.120 -5.415 -5.367 1.00 1.00 O ATOM 293 CB GLN A 20 -3.485 -2.871 -7.306 1.00 1.00 C ATOM 294 CG GLN A 20 -3.462 -2.212 -8.703 1.00 1.00 C ATOM 295 CD GLN A 20 -2.298 -1.231 -8.814 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.354 -0.096 -8.338 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.194 -1.666 -9.459 1.00 1.00 N ATOM 0 H GLN A 20 -5.762 -2.069 -7.099 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.682 -4.625 -7.766 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.479 -2.087 -6.549 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -2.569 -3.447 -7.175 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.373 -2.979 -9.472 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.403 -1.691 -8.881 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.168 -2.609 -9.846 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.386 -1.051 -9.559 1.00 1.00 H new ATOM 306 N PHE A 21 -5.092 -3.496 -4.710 1.00 1.00 N ATOM 307 CA PHE A 21 -4.823 -3.653 -3.315 1.00 1.00 C ATOM 308 C PHE A 21 -6.059 -4.007 -2.491 1.00 1.00 C ATOM 309 O PHE A 21 -5.967 -4.305 -1.301 1.00 1.00 O ATOM 310 CB PHE A 21 -4.143 -2.332 -2.889 1.00 1.00 C ATOM 311 CG PHE A 21 -2.809 -2.150 -3.589 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.861 -3.193 -3.643 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.532 -0.964 -4.296 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.709 -3.078 -4.430 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.369 -0.840 -5.070 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.460 -1.900 -5.142 1.00 1.00 C ATOM 0 H PHE A 21 -5.675 -2.688 -4.926 1.00 1.00 H new ATOM 0 HA PHE A 21 -4.173 -4.507 -3.128 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.797 -1.492 -3.123 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.993 -2.329 -1.809 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.026 -4.093 -3.069 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.225 -0.138 -4.241 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -0.011 -3.900 -4.488 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.175 0.075 -5.611 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.431 -1.810 -5.745 1.00 1.00 H new ATOM 326 N GLY A 22 -7.255 -4.055 -3.111 1.00 1.00 N ATOM 327 CA GLY A 22 -8.402 -4.744 -2.550 1.00 1.00 C ATOM 328 C GLY A 22 -9.357 -3.912 -1.739 1.00 1.00 C ATOM 329 O GLY A 22 -9.251 -2.697 -1.573 1.00 1.00 O ATOM 0 H GLY A 22 -7.438 -3.614 -4.012 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.959 -5.201 -3.368 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -8.037 -5.555 -1.920 1.00 1.00 H new ATOM 333 N ILE A 23 -10.398 -4.563 -1.200 1.00 1.00 N ATOM 334 CA ILE A 23 -11.571 -3.926 -0.646 1.00 1.00 C ATOM 335 C ILE A 23 -11.322 -3.197 0.644 1.00 1.00 C ATOM 336 O ILE A 23 -11.882 -2.140 0.914 1.00 1.00 O ATOM 337 CB ILE A 23 -12.701 -4.948 -0.556 1.00 1.00 C ATOM 338 CG1 ILE A 23 -14.021 -4.267 -0.146 1.00 1.00 C ATOM 339 CG2 ILE A 23 -12.334 -6.124 0.372 1.00 1.00 C ATOM 340 CD1 ILE A 23 -15.256 -5.157 -0.301 1.00 1.00 C ATOM 0 H ILE A 23 -10.434 -5.581 -1.142 1.00 1.00 H new ATOM 0 HA ILE A 23 -11.873 -3.130 -1.326 1.00 1.00 H new ATOM 0 HB ILE A 23 -12.850 -5.376 -1.547 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.945 -3.947 0.893 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -14.156 -3.368 -0.748 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -13.164 -6.830 0.410 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -11.447 -6.627 -0.012 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -12.132 -5.747 1.375 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -16.144 -4.605 0.008 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -15.360 -5.457 -1.344 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -15.146 -6.044 0.322 1.00 1.00 H new ATOM 352 N ARG A 24 -10.398 -3.713 1.461 1.00 1.00 N ATOM 353 CA ARG A 24 -10.051 -3.121 2.727 1.00 1.00 C ATOM 354 C ARG A 24 -9.158 -1.908 2.519 1.00 1.00 C ATOM 355 O ARG A 24 -9.256 -0.935 3.256 1.00 1.00 O ATOM 356 CB ARG A 24 -9.374 -4.197 3.621 1.00 1.00 C ATOM 357 CG ARG A 24 -8.852 -3.775 5.021 1.00 1.00 C ATOM 358 CD ARG A 24 -9.880 -3.280 6.057 1.00 1.00 C ATOM 359 NE ARG A 24 -10.138 -1.841 5.747 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.547 -0.833 6.395 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.073 -0.911 7.626 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.218 0.247 5.705 1.00 1.00 N ATOM 0 H ARG A 24 -9.874 -4.561 1.247 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.950 -2.770 3.234 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.089 -5.007 3.764 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -8.533 -4.609 3.064 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -8.327 -4.627 5.452 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -8.115 -2.985 4.878 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.801 -3.860 5.997 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -9.495 -3.395 7.070 1.00 1.00 H new ATOM 0 HE ARG A 24 -10.799 -1.617 5.003 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.146 -1.785 8.146 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.634 -0.097 8.056 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -9.417 0.294 4.706 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.766 1.033 6.172 1.00 1.00 H new ATOM 376 N ALA A 25 -8.289 -1.924 1.496 1.00 1.00 N ATOM 377 CA ALA A 25 -7.138 -1.030 1.436 1.00 1.00 C ATOM 378 C ALA A 25 -7.438 0.462 1.348 1.00 1.00 C ATOM 379 O ALA A 25 -8.328 0.900 0.616 1.00 1.00 O ATOM 380 CB ALA A 25 -6.232 -1.452 0.264 1.00 1.00 C ATOM 0 H ALA A 25 -8.369 -2.553 0.697 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.644 -1.144 2.401 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.369 -0.788 0.213 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -5.893 -2.476 0.417 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -6.792 -1.391 -0.669 1.00 1.00 H new ATOM 386 N GLY A 26 -6.694 1.293 2.101 1.00 1.00 N ATOM 387 CA GLY A 26 -6.918 2.721 2.209 1.00 1.00 C ATOM 388 C GLY A 26 -5.950 3.444 1.340 1.00 1.00 C ATOM 389 O GLY A 26 -5.057 2.851 0.750 1.00 1.00 O ATOM 0 H GLY A 26 -5.905 0.968 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -7.939 2.963 1.913 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.802 3.040 3.245 1.00 1.00 H new ATOM 393 N ALA A 27 -6.079 4.766 1.222 1.00 1.00 N ATOM 394 CA ALA A 27 -5.298 5.492 0.262 1.00 1.00 C ATOM 395 C ALA A 27 -5.198 6.925 0.700 1.00 1.00 C ATOM 396 O ALA A 27 -6.196 7.552 1.050 1.00 1.00 O ATOM 397 CB ALA A 27 -6.004 5.453 -1.097 1.00 1.00 C ATOM 0 H ALA A 27 -6.714 5.337 1.780 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.307 5.046 0.184 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.414 6.004 -1.830 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.112 4.418 -1.422 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.990 5.910 -1.008 1.00 1.00 H new ATOM 403 N LYS A 28 -3.990 7.502 0.709 1.00 1.00 N ATOM 404 CA LYS A 28 -3.896 8.910 1.004 1.00 1.00 C ATOM 405 C LYS A 28 -2.743 9.511 0.258 1.00 1.00 C ATOM 406 O LYS A 28 -1.947 8.816 -0.346 1.00 1.00 O ATOM 407 CB LYS A 28 -3.887 9.186 2.531 1.00 1.00 C ATOM 408 CG LYS A 28 -2.809 8.413 3.299 1.00 1.00 C ATOM 409 CD LYS A 28 -1.512 9.205 3.504 1.00 1.00 C ATOM 410 CE LYS A 28 -1.536 10.204 4.669 1.00 1.00 C ATOM 411 NZ LYS A 28 -2.019 9.554 5.910 1.00 1.00 N ATOM 0 H LYS A 28 -3.107 7.028 0.522 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.794 9.414 0.647 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -3.741 10.253 2.696 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -4.864 8.931 2.941 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.206 8.124 4.272 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.581 7.493 2.761 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -0.696 8.501 3.667 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.287 9.747 2.586 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -0.536 10.606 4.830 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -2.182 11.046 4.419 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -1.690 10.094 6.736 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -3.059 9.527 5.906 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.648 8.584 5.961 1.00 1.00 H new ATOM 425 N CYS A 29 -2.672 10.844 0.254 1.00 1.00 N ATOM 426 CA CYS A 29 -1.782 11.595 -0.601 1.00 1.00 C ATOM 427 C CYS A 29 -0.648 12.242 0.174 1.00 1.00 C ATOM 428 O CYS A 29 -0.881 12.897 1.187 1.00 1.00 O ATOM 429 CB CYS A 29 -2.601 12.700 -1.325 1.00 1.00 C ATOM 430 SG CYS A 29 -1.788 13.337 -2.819 1.00 1.00 S ATOM 0 H CYS A 29 -3.246 11.432 0.859 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.337 10.902 -1.315 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.578 12.300 -1.595 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.774 13.525 -0.634 1.00 1.00 H new ATOM 435 N MET A 30 0.603 12.071 -0.253 1.00 1.00 N ATOM 436 CA MET A 30 1.746 12.793 0.158 1.00 1.00 C ATOM 437 C MET A 30 2.467 13.410 -1.028 1.00 1.00 C ATOM 438 O MET A 30 2.828 12.738 -1.987 1.00 1.00 O ATOM 439 CB MET A 30 2.688 11.784 0.819 1.00 1.00 C ATOM 440 CG MET A 30 2.987 10.479 0.044 1.00 1.00 C ATOM 441 SD MET A 30 4.738 9.994 0.098 1.00 1.00 S ATOM 442 CE MET A 30 4.678 9.103 -1.472 1.00 1.00 C ATOM 0 H MET A 30 0.831 11.362 -0.950 1.00 1.00 H new ATOM 0 HA MET A 30 1.450 13.597 0.831 1.00 1.00 H new ATOM 0 HB2 MET A 30 3.636 12.285 1.014 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.266 11.512 1.787 1.00 1.00 H new ATOM 0 HG2 MET A 30 2.381 9.673 0.457 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.684 10.605 -0.996 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.656 8.671 -1.683 1.00 1.00 H new ATOM 0 HE2 MET A 30 3.936 8.307 -1.411 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.406 9.792 -2.271 1.00 1.00 H new ATOM 452 N ASN A 31 2.691 14.734 -1.007 1.00 1.00 N ATOM 453 CA ASN A 31 3.538 15.447 -1.963 1.00 1.00 C ATOM 454 C ASN A 31 3.004 15.345 -3.395 1.00 1.00 C ATOM 455 O ASN A 31 3.719 15.426 -4.391 1.00 1.00 O ATOM 456 CB ASN A 31 5.012 14.971 -1.819 1.00 1.00 C ATOM 457 CG ASN A 31 6.044 16.050 -2.128 1.00 1.00 C ATOM 458 OD1 ASN A 31 6.792 16.462 -1.243 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.112 16.522 -3.387 1.00 1.00 N ATOM 0 H ASN A 31 2.276 15.348 -0.306 1.00 1.00 H new ATOM 0 HA ASN A 31 3.513 16.511 -1.729 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.170 14.612 -0.802 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.176 14.124 -2.485 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.796 17.239 -3.626 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.479 16.162 -4.101 1.00 1.00 H new ATOM 466 N GLY A 32 1.682 15.143 -3.485 1.00 1.00 N ATOM 467 CA GLY A 32 0.967 14.922 -4.738 1.00 1.00 C ATOM 468 C GLY A 32 1.001 13.508 -5.271 1.00 1.00 C ATOM 469 O GLY A 32 0.652 13.285 -6.425 1.00 1.00 O ATOM 0 H GLY A 32 1.072 15.129 -2.668 1.00 1.00 H new ATOM 0 HA2 GLY A 32 -0.074 15.213 -4.597 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.384 15.586 -5.495 1.00 1.00 H new ATOM 473 N LYS A 33 1.404 12.492 -4.482 1.00 1.00 N ATOM 474 CA LYS A 33 1.449 11.109 -4.890 1.00 1.00 C ATOM 475 C LYS A 33 0.890 10.244 -3.768 1.00 1.00 C ATOM 476 O LYS A 33 0.855 10.621 -2.598 1.00 1.00 O ATOM 477 CB LYS A 33 2.916 10.656 -5.116 1.00 1.00 C ATOM 478 CG LYS A 33 3.630 11.308 -6.310 1.00 1.00 C ATOM 479 CD LYS A 33 5.159 11.273 -6.135 1.00 1.00 C ATOM 480 CE LYS A 33 5.950 11.701 -7.377 1.00 1.00 C ATOM 481 NZ LYS A 33 6.116 10.559 -8.295 1.00 1.00 N ATOM 0 H LYS A 33 1.712 12.635 -3.520 1.00 1.00 H new ATOM 0 HA LYS A 33 0.873 11.005 -5.810 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.487 10.868 -4.212 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.928 9.575 -5.254 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.355 10.789 -7.228 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.298 12.341 -6.416 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.432 11.923 -5.304 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.458 10.261 -5.860 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.430 12.513 -7.886 1.00 1.00 H new ATOM 0 HE3 LYS A 33 6.927 12.084 -7.081 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.436 10.903 -9.223 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.822 9.902 -7.907 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 5.207 10.066 -8.404 1.00 1.00 H new ATOM 495 N CYS A 34 0.381 9.057 -4.102 1.00 1.00 N ATOM 496 CA CYS A 34 -0.261 8.163 -3.158 1.00 1.00 C ATOM 497 C CYS A 34 0.605 7.460 -2.112 1.00 1.00 C ATOM 498 O CYS A 34 1.813 7.275 -2.241 1.00 1.00 O ATOM 499 CB CYS A 34 -1.102 7.115 -3.921 1.00 1.00 C ATOM 500 SG CYS A 34 -2.365 6.225 -2.955 1.00 1.00 S ATOM 0 H CYS A 34 0.408 8.691 -5.054 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.866 8.842 -2.558 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.599 7.616 -4.752 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.422 6.380 -4.352 1.00 1.00 H new ATOM 505 N LYS A 35 -0.045 6.984 -1.042 1.00 1.00 N ATOM 506 CA LYS A 35 0.453 6.062 -0.072 1.00 1.00 C ATOM 507 C LYS A 35 -0.761 5.294 0.361 1.00 1.00 C ATOM 508 O LYS A 35 -1.620 5.753 1.111 1.00 1.00 O ATOM 509 CB LYS A 35 1.263 6.690 1.083 1.00 1.00 C ATOM 510 CG LYS A 35 2.750 6.302 0.948 1.00 1.00 C ATOM 511 CD LYS A 35 3.693 7.015 1.926 1.00 1.00 C ATOM 512 CE LYS A 35 5.170 6.742 1.593 1.00 1.00 C ATOM 513 NZ LYS A 35 6.065 7.724 2.252 1.00 1.00 N ATOM 0 H LYS A 35 -1.003 7.269 -0.837 1.00 1.00 H new ATOM 0 HA LYS A 35 1.215 5.412 -0.502 1.00 1.00 H new ATOM 0 HB2 LYS A 35 1.157 7.775 1.066 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.873 6.347 2.041 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.845 5.226 1.093 1.00 1.00 H new ATOM 0 HG3 LYS A 35 3.076 6.516 -0.070 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.505 8.088 1.895 1.00 1.00 H new ATOM 0 HD3 LYS A 35 3.482 6.683 2.943 1.00 1.00 H new ATOM 0 HE2 LYS A 35 5.436 5.734 1.912 1.00 1.00 H new ATOM 0 HE3 LYS A 35 5.315 6.783 0.513 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 7.054 7.426 2.134 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 5.932 8.660 1.819 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 5.837 7.776 3.265 1.00 1.00 H new ATOM 527 N CYS A 36 -0.867 4.111 -0.227 1.00 1.00 N ATOM 528 CA CYS A 36 -1.903 3.116 -0.067 1.00 1.00 C ATOM 529 C CYS A 36 -1.687 2.280 1.191 1.00 1.00 C ATOM 530 O CYS A 36 -0.591 1.767 1.440 1.00 1.00 O ATOM 531 CB CYS A 36 -1.928 2.232 -1.322 1.00 1.00 C ATOM 532 SG CYS A 36 -3.471 1.330 -1.629 1.00 1.00 S ATOM 0 H CYS A 36 -0.158 3.800 -0.891 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.866 3.614 0.051 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.719 2.860 -2.188 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.116 1.509 -1.249 1.00 1.00 H new ATOM 537 N TYR A 37 -2.711 2.098 2.042 1.00 1.00 N ATOM 538 CA TYR A 37 -2.585 1.358 3.272 1.00 1.00 C ATOM 539 C TYR A 37 -3.117 -0.035 3.025 1.00 1.00 C ATOM 540 O TYR A 37 -4.135 -0.147 2.347 1.00 1.00 O ATOM 541 CB TYR A 37 -3.436 2.029 4.374 1.00 1.00 C ATOM 542 CG TYR A 37 -2.848 3.326 4.871 1.00 1.00 C ATOM 543 CD1 TYR A 37 -1.526 3.392 5.346 1.00 1.00 C ATOM 544 CD2 TYR A 37 -3.660 4.466 4.974 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.027 4.579 5.904 1.00 1.00 C ATOM 546 CE2 TYR A 37 -3.164 5.650 5.541 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.845 5.708 5.999 1.00 1.00 C ATOM 548 OH TYR A 37 -1.343 6.867 6.639 1.00 1.00 O ATOM 0 H TYR A 37 -3.647 2.469 1.879 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.543 1.331 3.592 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.438 2.216 3.987 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.542 1.340 5.212 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -0.889 2.522 5.281 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -4.677 4.432 4.613 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.008 4.620 6.261 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -3.802 6.517 5.623 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.371 6.911 6.522 1.00 1.00 H new ATOM 558 N PRO A 38 -2.545 -1.146 3.495 1.00 1.00 N ATOM 559 CA PRO A 38 -3.179 -2.460 3.389 1.00 1.00 C ATOM 560 C PRO A 38 -4.101 -2.732 4.550 1.00 1.00 C ATOM 561 O PRO A 38 -4.287 -3.867 4.986 1.00 1.00 O ATOM 562 CB PRO A 38 -1.953 -3.381 3.382 1.00 1.00 C ATOM 563 CG PRO A 38 -0.998 -2.711 4.384 1.00 1.00 C ATOM 564 CD PRO A 38 -1.263 -1.209 4.199 1.00 1.00 C ATOM 0 HA PRO A 38 -3.824 -2.582 2.519 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.210 -4.395 3.689 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.509 -3.451 2.389 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.203 -3.030 5.406 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.042 -2.962 4.174 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.311 -0.694 5.158 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.470 -0.734 3.622 1.00 1.00 H new