USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 299 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+ -172:sc= 0 (180deg=-0.0479) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0563) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.0676 USER MOD Single : A 21 THR OG1 : rot 60:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0156) USER MOD Single : A 25 THR OG1 : rot 45:sc= 1.25 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 49:sc= 1.19 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -2.45 X(o=-2.4,f=-2.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -110:sc= -1.13 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00237 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.073 8.047 7.223 1.00 0.00 N ATOM 2 CA ALA A 1 15.992 6.594 6.923 1.00 0.00 C ATOM 3 C ALA A 1 15.100 6.334 5.714 1.00 0.00 C ATOM 4 O ALA A 1 15.424 5.511 4.858 1.00 0.00 O ATOM 5 CB ALA A 1 15.472 5.835 8.135 1.00 0.00 C ATOM 0 H1 ALA A 1 16.788 8.210 7.960 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.339 8.565 6.361 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.148 8.384 7.558 1.00 0.00 H new ATOM 0 HA ALA A 1 16.995 6.239 6.687 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.417 4.772 7.902 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.147 5.988 8.977 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.479 6.201 8.395 1.00 0.00 H new ATOM 13 N MET A 2 13.976 7.040 5.651 1.00 0.00 N ATOM 14 CA MET A 2 13.037 6.885 4.547 1.00 0.00 C ATOM 15 C MET A 2 13.414 7.793 3.381 1.00 0.00 C ATOM 16 O MET A 2 14.221 8.710 3.531 1.00 0.00 O ATOM 17 CB MET A 2 11.614 7.197 5.012 1.00 0.00 C ATOM 18 CG MET A 2 11.022 6.128 5.917 1.00 0.00 C ATOM 19 SD MET A 2 9.529 6.683 6.762 1.00 0.00 S ATOM 20 CE MET A 2 9.095 5.211 7.685 1.00 0.00 C ATOM 0 H MET A 2 13.693 7.725 6.352 1.00 0.00 H new ATOM 0 HA MET A 2 13.082 5.850 4.208 1.00 0.00 H new ATOM 0 HB2 MET A 2 11.614 8.150 5.541 1.00 0.00 H new ATOM 0 HB3 MET A 2 10.973 7.318 4.138 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.792 5.243 5.325 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.765 5.832 6.657 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.188 5.397 8.261 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.923 4.386 6.994 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.909 4.953 8.363 1.00 0.00 H new ATOM 30 N ASP A 3 12.824 7.532 2.219 1.00 0.00 N ATOM 31 CA ASP A 3 13.097 8.327 1.027 1.00 0.00 C ATOM 32 C ASP A 3 11.869 8.398 0.127 1.00 0.00 C ATOM 33 O ASP A 3 11.351 9.480 -0.149 1.00 0.00 O ATOM 34 CB ASP A 3 14.277 7.735 0.254 1.00 0.00 C ATOM 35 CG ASP A 3 15.614 8.217 0.782 1.00 0.00 C ATOM 36 OD1 ASP A 3 16.573 7.416 0.789 1.00 0.00 O ATOM 37 OD2 ASP A 3 15.703 9.395 1.188 1.00 0.00 O ATOM 0 H ASP A 3 12.154 6.776 2.077 1.00 0.00 H new ATOM 0 HA ASP A 3 13.350 9.338 1.345 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.237 6.647 0.312 1.00 0.00 H new ATOM 0 HB3 ASP A 3 14.188 8.001 -0.799 1.00 0.00 H new ATOM 42 N CYS A 4 11.407 7.238 -0.329 1.00 0.00 N ATOM 43 CA CYS A 4 10.239 7.169 -1.199 1.00 0.00 C ATOM 44 C CYS A 4 9.601 5.785 -1.147 1.00 0.00 C ATOM 45 O CYS A 4 8.381 5.655 -1.049 1.00 0.00 O ATOM 46 CB CYS A 4 10.627 7.511 -2.638 1.00 0.00 C ATOM 47 SG CYS A 4 10.678 9.298 -2.991 1.00 0.00 S ATOM 0 H CYS A 4 11.824 6.333 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 4 9.510 7.898 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.606 7.082 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.917 7.038 -3.316 1.00 0.00 H new ATOM 52 N THR A 5 10.436 4.756 -1.214 1.00 0.00 N ATOM 53 CA THR A 5 9.959 3.379 -1.175 1.00 0.00 C ATOM 54 C THR A 5 9.038 3.090 -2.356 1.00 0.00 C ATOM 55 O THR A 5 8.417 3.999 -2.908 1.00 0.00 O ATOM 56 CB THR A 5 9.225 3.108 0.139 1.00 0.00 C ATOM 57 OG1 THR A 5 10.036 3.455 1.247 1.00 0.00 O ATOM 58 CG2 THR A 5 8.812 1.661 0.307 1.00 0.00 C ATOM 0 H THR A 5 11.448 4.849 -1.296 1.00 0.00 H new ATOM 0 HA THR A 5 10.824 2.719 -1.241 1.00 0.00 H new ATOM 0 HB THR A 5 8.326 3.723 0.100 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.548 3.276 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.297 1.538 1.260 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.144 1.376 -0.506 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.697 1.025 0.289 1.00 0.00 H new ATOM 66 N THR A 6 8.955 1.821 -2.740 1.00 0.00 N ATOM 67 CA THR A 6 8.109 1.413 -3.857 1.00 0.00 C ATOM 68 C THR A 6 7.056 0.407 -3.405 1.00 0.00 C ATOM 69 O THR A 6 7.221 -0.264 -2.386 1.00 0.00 O ATOM 70 CB THR A 6 8.961 0.810 -4.975 1.00 0.00 C ATOM 71 OG1 THR A 6 10.114 0.181 -4.443 1.00 0.00 O ATOM 72 CG2 THR A 6 9.424 1.831 -5.992 1.00 0.00 C ATOM 0 H THR A 6 9.463 1.057 -2.295 1.00 0.00 H new ATOM 0 HA THR A 6 7.599 2.299 -4.235 1.00 0.00 H new ATOM 0 HB THR A 6 8.313 0.090 -5.475 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.645 -0.200 -5.173 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.023 1.337 -6.757 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.557 2.300 -6.457 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.026 2.592 -5.495 1.00 0.00 H new ATOM 80 N GLY A 7 5.974 0.307 -4.171 1.00 0.00 N ATOM 81 CA GLY A 7 4.910 -0.620 -3.834 1.00 0.00 C ATOM 82 C GLY A 7 3.561 -0.173 -4.367 1.00 0.00 C ATOM 83 O GLY A 7 3.395 0.986 -4.744 1.00 0.00 O ATOM 0 H GLY A 7 5.815 0.851 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.149 -1.604 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.853 -0.724 -2.751 1.00 0.00 H new ATOM 87 N PRO A 8 2.570 -1.080 -4.411 1.00 0.00 N ATOM 88 CA PRO A 8 1.227 -0.758 -4.908 1.00 0.00 C ATOM 89 C PRO A 8 0.636 0.471 -4.226 1.00 0.00 C ATOM 90 O PRO A 8 -0.195 1.173 -4.803 1.00 0.00 O ATOM 91 CB PRO A 8 0.411 -2.005 -4.562 1.00 0.00 C ATOM 92 CG PRO A 8 1.411 -3.107 -4.499 1.00 0.00 C ATOM 93 CD PRO A 8 2.679 -2.486 -3.982 1.00 0.00 C ATOM 0 HA PRO A 8 1.233 -0.518 -5.971 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.108 -1.887 -3.611 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.349 -2.203 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.071 -3.906 -3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.566 -3.550 -5.483 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.755 -2.571 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.562 -2.967 -4.402 1.00 0.00 H new ATOM 101 N CYS A 9 1.068 0.726 -2.995 1.00 0.00 N ATOM 102 CA CYS A 9 0.579 1.871 -2.235 1.00 0.00 C ATOM 103 C CYS A 9 1.202 3.168 -2.742 1.00 0.00 C ATOM 104 O CYS A 9 0.500 4.147 -2.997 1.00 0.00 O ATOM 105 CB CYS A 9 0.887 1.691 -0.748 1.00 0.00 C ATOM 106 SG CYS A 9 0.215 3.008 0.316 1.00 0.00 S ATOM 0 H CYS A 9 1.755 0.155 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.501 1.931 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.486 0.733 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.968 1.647 -0.615 1.00 0.00 H new ATOM 111 N CYS A 10 2.523 3.169 -2.883 1.00 0.00 N ATOM 112 CA CYS A 10 3.240 4.347 -3.358 1.00 0.00 C ATOM 113 C CYS A 10 3.585 4.215 -4.838 1.00 0.00 C ATOM 114 O CYS A 10 4.251 3.265 -5.248 1.00 0.00 O ATOM 115 CB CYS A 10 4.517 4.556 -2.542 1.00 0.00 C ATOM 116 SG CYS A 10 5.647 3.128 -2.551 1.00 0.00 S ATOM 0 H CYS A 10 3.119 2.368 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 10 2.590 5.212 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.046 5.426 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.244 4.783 -1.512 1.00 0.00 H new ATOM 121 N ARG A 11 3.129 5.177 -5.633 1.00 0.00 N ATOM 122 CA ARG A 11 3.390 5.169 -7.068 1.00 0.00 C ATOM 123 C ARG A 11 4.827 5.588 -7.362 1.00 0.00 C ATOM 124 O ARG A 11 5.652 4.771 -7.771 1.00 0.00 O ATOM 125 CB ARG A 11 2.416 6.102 -7.790 1.00 0.00 C ATOM 126 CG ARG A 11 2.605 6.129 -9.298 1.00 0.00 C ATOM 127 CD ARG A 11 1.373 6.673 -10.004 1.00 0.00 C ATOM 128 NE ARG A 11 1.675 7.129 -11.359 1.00 0.00 N ATOM 129 CZ ARG A 11 0.840 7.854 -12.100 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.347 8.208 -11.622 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.193 8.227 -13.322 1.00 0.00 N ATOM 0 H ARG A 11 2.577 5.971 -5.309 1.00 0.00 H new ATOM 0 HA ARG A 11 3.246 4.152 -7.433 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.395 5.792 -7.566 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.536 7.112 -7.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.470 6.744 -9.546 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.817 5.122 -9.657 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.607 5.899 -10.044 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.960 7.500 -9.427 1.00 0.00 H new ATOM 0 HE ARG A 11 2.578 6.877 -11.760 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.624 7.924 -10.682 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.982 8.764 -12.195 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.104 7.958 -13.694 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.554 8.783 -13.890 1.00 0.00 H new ATOM 145 N GLN A 12 5.120 6.867 -7.150 1.00 0.00 N ATOM 146 CA GLN A 12 6.458 7.396 -7.391 1.00 0.00 C ATOM 147 C GLN A 12 7.153 7.741 -6.078 1.00 0.00 C ATOM 148 O GLN A 12 8.380 7.703 -5.986 1.00 0.00 O ATOM 149 CB GLN A 12 6.385 8.635 -8.285 1.00 0.00 C ATOM 150 CG GLN A 12 6.331 8.313 -9.769 1.00 0.00 C ATOM 151 CD GLN A 12 7.703 8.053 -10.359 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.266 6.971 -10.199 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.249 9.050 -11.047 1.00 0.00 N ATOM 0 H GLN A 12 4.449 7.557 -6.812 1.00 0.00 H new ATOM 0 HA GLN A 12 7.040 6.626 -7.896 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.503 9.216 -8.016 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.253 9.265 -8.090 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.701 7.437 -9.924 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.862 9.141 -10.300 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.746 9.931 -11.155 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.171 8.934 -11.468 1.00 0.00 H new ATOM 162 N CYS A 13 6.362 8.079 -5.064 1.00 0.00 N ATOM 163 CA CYS A 13 6.903 8.432 -3.757 1.00 0.00 C ATOM 164 C CYS A 13 5.782 8.690 -2.755 1.00 0.00 C ATOM 165 O CYS A 13 5.873 8.298 -1.592 1.00 0.00 O ATOM 166 CB CYS A 13 7.797 9.668 -3.869 1.00 0.00 C ATOM 167 SG CYS A 13 8.849 9.960 -2.410 1.00 0.00 S ATOM 0 H CYS A 13 5.344 8.116 -5.123 1.00 0.00 H new ATOM 0 HA CYS A 13 7.499 7.592 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.434 9.564 -4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.169 10.544 -4.032 1.00 0.00 H new ATOM 172 N LYS A 14 4.725 9.353 -3.215 1.00 0.00 N ATOM 173 CA LYS A 14 3.586 9.664 -2.359 1.00 0.00 C ATOM 174 C LYS A 14 2.703 8.437 -2.161 1.00 0.00 C ATOM 175 O LYS A 14 1.971 8.034 -3.065 1.00 0.00 O ATOM 176 CB LYS A 14 2.765 10.805 -2.963 1.00 0.00 C ATOM 177 CG LYS A 14 1.735 11.385 -2.008 1.00 0.00 C ATOM 178 CD LYS A 14 1.411 12.830 -2.348 1.00 0.00 C ATOM 179 CE LYS A 14 2.335 13.794 -1.621 1.00 0.00 C ATOM 180 NZ LYS A 14 2.482 15.082 -2.354 1.00 0.00 N ATOM 0 H LYS A 14 4.634 9.685 -4.175 1.00 0.00 H new ATOM 0 HA LYS A 14 3.968 9.975 -1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.441 11.599 -3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.256 10.442 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.824 10.788 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.111 11.326 -0.987 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.500 12.981 -3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.376 13.045 -2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.944 13.987 -0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.315 13.333 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.120 15.711 -1.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.879 14.901 -3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.551 15.535 -2.451 1.00 0.00 H new ATOM 194 N LEU A 15 2.778 7.847 -0.972 1.00 0.00 N ATOM 195 CA LEU A 15 1.985 6.665 -0.655 1.00 0.00 C ATOM 196 C LEU A 15 0.533 7.040 -0.376 1.00 0.00 C ATOM 197 O LEU A 15 0.247 8.133 0.114 1.00 0.00 O ATOM 198 CB LEU A 15 2.578 5.937 0.553 1.00 0.00 C ATOM 199 CG LEU A 15 2.781 6.806 1.798 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.736 6.482 2.853 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.183 6.616 2.359 1.00 0.00 C ATOM 0 H LEU A 15 3.379 8.168 -0.213 1.00 0.00 H new ATOM 0 HA LEU A 15 2.008 6.001 -1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.925 5.104 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.539 5.511 0.265 1.00 0.00 H new ATOM 0 HG LEU A 15 2.664 7.851 1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.897 7.110 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.741 6.671 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.819 5.433 3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.309 7.241 3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.328 5.570 2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.918 6.900 1.606 1.00 0.00 H new ATOM 213 N LYS A 16 -0.379 6.127 -0.692 1.00 0.00 N ATOM 214 CA LYS A 16 -1.803 6.362 -0.478 1.00 0.00 C ATOM 215 C LYS A 16 -2.097 6.635 0.996 1.00 0.00 C ATOM 216 O LYS A 16 -1.398 6.137 1.879 1.00 0.00 O ATOM 217 CB LYS A 16 -2.617 5.158 -0.957 1.00 0.00 C ATOM 218 CG LYS A 16 -2.735 5.068 -2.470 1.00 0.00 C ATOM 219 CD LYS A 16 -2.823 3.624 -2.936 1.00 0.00 C ATOM 220 CE LYS A 16 -2.259 3.456 -4.338 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.039 2.470 -5.136 1.00 0.00 N ATOM 0 H LYS A 16 -0.158 5.217 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.090 7.241 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.155 4.245 -0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.616 5.210 -0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.620 5.613 -2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.873 5.549 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.277 2.983 -2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.863 3.298 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.262 4.419 -4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.220 3.132 -4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.405 1.981 -5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.476 1.775 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.782 2.965 -5.669 1.00 0.00 H new ATOM 235 N PRO A 17 -3.141 7.432 1.281 1.00 0.00 N ATOM 236 CA PRO A 17 -3.527 7.770 2.655 1.00 0.00 C ATOM 237 C PRO A 17 -3.737 6.533 3.519 1.00 0.00 C ATOM 238 O PRO A 17 -4.155 5.484 3.030 1.00 0.00 O ATOM 239 CB PRO A 17 -4.845 8.529 2.482 1.00 0.00 C ATOM 240 CG PRO A 17 -4.795 9.071 1.096 1.00 0.00 C ATOM 241 CD PRO A 17 -4.027 8.065 0.286 1.00 0.00 C ATOM 0 HA PRO A 17 -2.753 8.345 3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.702 7.869 2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.940 9.329 3.216 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.799 9.210 0.695 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.305 10.045 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.689 7.337 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.459 8.541 -0.513 1.00 0.00 H new ATOM 249 N ALA A 18 -3.444 6.666 4.808 1.00 0.00 N ATOM 250 CA ALA A 18 -3.600 5.562 5.747 1.00 0.00 C ATOM 251 C ALA A 18 -5.035 5.045 5.753 1.00 0.00 C ATOM 252 O ALA A 18 -5.944 5.712 6.246 1.00 0.00 O ATOM 253 CB ALA A 18 -3.189 5.996 7.146 1.00 0.00 C ATOM 0 H ALA A 18 -3.097 7.529 5.227 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.949 4.749 5.424 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.311 5.161 7.836 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.145 6.311 7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.816 6.828 7.468 1.00 0.00 H new ATOM 259 N GLY A 19 -5.230 3.852 5.199 1.00 0.00 N ATOM 260 CA GLY A 19 -6.557 3.266 5.148 1.00 0.00 C ATOM 261 C GLY A 19 -7.093 3.164 3.733 1.00 0.00 C ATOM 262 O GLY A 19 -8.305 3.112 3.524 1.00 0.00 O ATOM 0 H GLY A 19 -4.493 3.281 4.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.529 2.272 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.239 3.867 5.749 1.00 0.00 H new ATOM 266 N THR A 20 -6.188 3.135 2.759 1.00 0.00 N ATOM 267 CA THR A 20 -6.577 3.038 1.356 1.00 0.00 C ATOM 268 C THR A 20 -5.930 1.826 0.696 1.00 0.00 C ATOM 269 O THR A 20 -4.753 1.542 0.917 1.00 0.00 O ATOM 270 CB THR A 20 -6.184 4.312 0.607 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.728 5.456 1.243 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.645 4.325 -0.834 1.00 0.00 C ATOM 0 H THR A 20 -5.181 3.177 2.915 1.00 0.00 H new ATOM 0 HA THR A 20 -7.660 2.919 1.312 1.00 0.00 H new ATOM 0 HB THR A 20 -5.094 4.332 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.106 5.776 1.929 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.334 5.256 -1.307 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.202 3.482 -1.365 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.732 4.246 -0.869 1.00 0.00 H new ATOM 280 N THR A 21 -6.706 1.114 -0.115 1.00 0.00 N ATOM 281 CA THR A 21 -6.210 -0.070 -0.808 1.00 0.00 C ATOM 282 C THR A 21 -4.952 0.249 -1.610 1.00 0.00 C ATOM 283 O THR A 21 -4.793 1.358 -2.121 1.00 0.00 O ATOM 284 CB THR A 21 -7.288 -0.630 -1.736 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.853 -1.835 -2.341 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.678 0.325 -2.841 1.00 0.00 C ATOM 0 H THR A 21 -7.682 1.337 -0.309 1.00 0.00 H new ATOM 0 HA THR A 21 -5.958 -0.818 -0.056 1.00 0.00 H new ATOM 0 HB THR A 21 -8.157 -0.800 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.657 -2.498 -1.646 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.447 -0.133 -3.463 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.065 1.246 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.804 0.551 -3.452 1.00 0.00 H new ATOM 294 N CYS A 22 -4.060 -0.731 -1.715 1.00 0.00 N ATOM 295 CA CYS A 22 -2.815 -0.556 -2.454 1.00 0.00 C ATOM 296 C CYS A 22 -2.686 -1.603 -3.556 1.00 0.00 C ATOM 297 O CYS A 22 -2.292 -1.292 -4.679 1.00 0.00 O ATOM 298 CB CYS A 22 -1.617 -0.646 -1.507 1.00 0.00 C ATOM 299 SG CYS A 22 -1.597 -2.147 -0.474 1.00 0.00 S ATOM 0 H CYS A 22 -4.176 -1.654 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.831 0.432 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.700 -0.610 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.614 0.229 -0.857 1.00 0.00 H new ATOM 304 N TRP A 23 -3.023 -2.846 -3.226 1.00 0.00 N ATOM 305 CA TRP A 23 -2.947 -3.940 -4.187 1.00 0.00 C ATOM 306 C TRP A 23 -4.223 -4.025 -5.015 1.00 0.00 C ATOM 307 O TRP A 23 -4.223 -3.732 -6.211 1.00 0.00 O ATOM 308 CB TRP A 23 -2.703 -5.266 -3.464 1.00 0.00 C ATOM 309 CG TRP A 23 -2.570 -6.436 -4.392 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.249 -6.400 -5.718 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.754 -7.818 -4.061 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.223 -7.673 -6.233 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.530 -8.561 -5.235 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.087 -8.498 -2.886 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.628 -9.950 -5.267 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.184 -9.877 -2.920 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.955 -10.590 -4.103 1.00 0.00 C ATOM 0 H TRP A 23 -3.351 -3.120 -2.300 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.112 -3.743 -4.859 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.796 -5.183 -2.865 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.526 -5.451 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.045 -5.501 -6.281 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.010 -7.918 -7.200 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.265 -7.956 -1.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.452 -10.502 -6.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.441 -10.413 -2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.038 -11.667 -4.096 1.00 0.00 H new ATOM 328 N LYS A 24 -5.308 -4.427 -4.368 1.00 0.00 N ATOM 329 CA LYS A 24 -6.597 -4.554 -5.037 1.00 0.00 C ATOM 330 C LYS A 24 -6.529 -5.581 -6.162 1.00 0.00 C ATOM 331 O LYS A 24 -5.955 -5.320 -7.220 1.00 0.00 O ATOM 332 CB LYS A 24 -7.043 -3.200 -5.592 1.00 0.00 C ATOM 333 CG LYS A 24 -8.522 -3.141 -5.937 1.00 0.00 C ATOM 334 CD LYS A 24 -8.820 -2.024 -6.924 1.00 0.00 C ATOM 335 CE LYS A 24 -10.258 -1.546 -6.807 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.231 -2.632 -7.110 1.00 0.00 N ATOM 0 H LYS A 24 -5.322 -4.672 -3.378 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.326 -4.896 -4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.818 -2.425 -4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.461 -2.973 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.836 -4.095 -6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.103 -2.989 -5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.142 -1.189 -6.746 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.634 -2.375 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.435 -1.171 -5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.420 -0.712 -7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.195 -2.242 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.015 -3.042 -8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.164 -3.372 -6.382 1.00 0.00 H new ATOM 350 N THR A 25 -7.118 -6.748 -5.926 1.00 0.00 N ATOM 351 CA THR A 25 -7.125 -7.816 -6.920 1.00 0.00 C ATOM 352 C THR A 25 -8.447 -8.575 -6.893 1.00 0.00 C ATOM 353 O THR A 25 -9.284 -8.353 -6.017 1.00 0.00 O ATOM 354 CB THR A 25 -5.964 -8.780 -6.671 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.623 -8.811 -5.297 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.714 -8.424 -7.447 1.00 0.00 C ATOM 0 H THR A 25 -7.597 -6.979 -5.055 1.00 0.00 H new ATOM 0 HA THR A 25 -7.007 -7.363 -7.905 1.00 0.00 H new ATOM 0 HB THR A 25 -6.319 -9.753 -7.011 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.439 -8.876 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.929 -9.147 -7.225 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.931 -8.441 -8.515 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.380 -7.427 -7.161 1.00 0.00 H new ATOM 364 N SER A 26 -8.630 -9.470 -7.858 1.00 0.00 N ATOM 365 CA SER A 26 -9.851 -10.261 -7.946 1.00 0.00 C ATOM 366 C SER A 26 -9.988 -11.189 -6.742 1.00 0.00 C ATOM 367 O SER A 26 -11.098 -11.506 -6.315 1.00 0.00 O ATOM 368 CB SER A 26 -9.862 -11.079 -9.238 1.00 0.00 C ATOM 369 OG SER A 26 -11.145 -11.627 -9.485 1.00 0.00 O ATOM 0 H SER A 26 -7.948 -9.665 -8.590 1.00 0.00 H new ATOM 0 HA SER A 26 -10.698 -9.575 -7.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.566 -10.446 -10.075 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.128 -11.882 -9.170 1.00 0.00 H new ATOM 0 HG SER A 26 -11.125 -12.144 -10.317 1.00 0.00 H new ATOM 375 N VAL A 27 -8.854 -11.622 -6.201 1.00 0.00 N ATOM 376 CA VAL A 27 -8.850 -12.514 -5.048 1.00 0.00 C ATOM 377 C VAL A 27 -9.095 -11.745 -3.755 1.00 0.00 C ATOM 378 O VAL A 27 -9.764 -12.236 -2.845 1.00 0.00 O ATOM 379 CB VAL A 27 -7.519 -13.282 -4.934 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.327 -14.200 -6.131 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.352 -12.315 -4.802 1.00 0.00 C ATOM 0 H VAL A 27 -7.927 -11.370 -6.543 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.659 -13.228 -5.200 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.553 -13.898 -4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.382 -14.734 -6.032 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.146 -14.918 -6.174 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.315 -13.607 -7.046 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.421 -12.877 -4.723 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.313 -11.670 -5.680 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.485 -11.705 -3.909 1.00 0.00 H new ATOM 391 N SER A 28 -8.548 -10.537 -3.679 1.00 0.00 N ATOM 392 CA SER A 28 -8.706 -9.697 -2.497 1.00 0.00 C ATOM 393 C SER A 28 -7.982 -8.366 -2.674 1.00 0.00 C ATOM 394 O SER A 28 -7.421 -8.090 -3.734 1.00 0.00 O ATOM 395 CB SER A 28 -8.174 -10.418 -1.256 1.00 0.00 C ATOM 396 OG SER A 28 -9.199 -11.157 -0.616 1.00 0.00 O ATOM 0 H SER A 28 -7.991 -10.117 -4.423 1.00 0.00 H new ATOM 0 HA SER A 28 -9.769 -9.498 -2.365 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.362 -11.088 -1.541 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.757 -9.690 -0.560 1.00 0.00 H new ATOM 0 HG SER A 28 -9.672 -11.702 -1.279 1.00 0.00 H new ATOM 402 N SER A 29 -7.998 -7.546 -1.629 1.00 0.00 N ATOM 403 CA SER A 29 -7.342 -6.244 -1.669 1.00 0.00 C ATOM 404 C SER A 29 -6.538 -6.001 -0.395 1.00 0.00 C ATOM 405 O SER A 29 -6.811 -6.598 0.646 1.00 0.00 O ATOM 406 CB SER A 29 -8.377 -5.133 -1.851 1.00 0.00 C ATOM 407 OG SER A 29 -9.430 -5.552 -2.702 1.00 0.00 O ATOM 0 H SER A 29 -8.458 -7.760 -0.744 1.00 0.00 H new ATOM 0 HA SER A 29 -6.658 -6.236 -2.517 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.782 -4.846 -0.880 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.896 -4.249 -2.270 1.00 0.00 H new ATOM 0 HG SER A 29 -10.079 -4.825 -2.801 1.00 0.00 H new ATOM 413 N HIS A 30 -5.545 -5.123 -0.487 1.00 0.00 N ATOM 414 CA HIS A 30 -4.700 -4.801 0.659 1.00 0.00 C ATOM 415 C HIS A 30 -4.815 -3.324 1.021 1.00 0.00 C ATOM 416 O HIS A 30 -4.471 -2.451 0.225 1.00 0.00 O ATOM 417 CB HIS A 30 -3.242 -5.152 0.358 1.00 0.00 C ATOM 418 CG HIS A 30 -2.947 -6.616 0.451 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.667 -7.122 0.545 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.775 -7.688 0.466 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.721 -8.441 0.612 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.987 -8.809 0.566 1.00 0.00 N ATOM 0 H HIS A 30 -5.305 -4.622 -1.342 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.041 -5.393 1.509 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.992 -4.802 -0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.597 -4.615 1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.853 -7.666 0.410 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.873 -9.105 0.691 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.326 -9.770 0.599 1.00 0.00 H new ATOM 431 N TYR A 31 -5.302 -3.052 2.228 1.00 0.00 N ATOM 432 CA TYR A 31 -5.463 -1.681 2.696 1.00 0.00 C ATOM 433 C TYR A 31 -4.145 -1.125 3.224 1.00 0.00 C ATOM 434 O TYR A 31 -3.619 -1.600 4.230 1.00 0.00 O ATOM 435 CB TYR A 31 -6.534 -1.614 3.786 1.00 0.00 C ATOM 436 CG TYR A 31 -7.913 -1.289 3.259 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.728 -0.371 3.909 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.399 -1.900 2.111 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.989 -0.071 3.429 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.658 -1.606 1.624 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.449 -0.691 2.287 1.00 0.00 C ATOM 442 OH TYR A 31 -11.703 -0.395 1.805 1.00 0.00 O ATOM 0 H TYR A 31 -5.592 -3.763 2.899 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.778 -1.071 1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.570 -2.570 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.247 -0.861 4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.371 0.116 4.804 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.782 -2.617 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.610 0.645 3.946 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.021 -2.090 0.729 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.873 -0.917 0.993 1.00 0.00 H new ATOM 452 N CYS A 32 -3.617 -0.117 2.538 1.00 0.00 N ATOM 453 CA CYS A 32 -2.361 0.505 2.939 1.00 0.00 C ATOM 454 C CYS A 32 -2.502 1.186 4.296 1.00 0.00 C ATOM 455 O CYS A 32 -3.571 1.688 4.641 1.00 0.00 O ATOM 456 CB CYS A 32 -1.912 1.522 1.888 1.00 0.00 C ATOM 457 SG CYS A 32 -0.181 2.062 2.067 1.00 0.00 S ATOM 0 H CYS A 32 -4.039 0.286 1.702 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.606 -0.277 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.045 1.087 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.561 2.396 1.943 1.00 0.00 H new ATOM 462 N THR A 33 -1.416 1.199 5.062 1.00 0.00 N ATOM 463 CA THR A 33 -1.421 1.820 6.382 1.00 0.00 C ATOM 464 C THR A 33 -0.926 3.265 6.318 1.00 0.00 C ATOM 465 O THR A 33 -0.639 3.876 7.347 1.00 0.00 O ATOM 466 CB THR A 33 -0.555 1.015 7.352 1.00 0.00 C ATOM 467 OG1 THR A 33 0.674 0.652 6.746 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.222 -0.254 7.838 1.00 0.00 C ATOM 0 H THR A 33 -0.523 0.787 4.792 1.00 0.00 H new ATOM 0 HA THR A 33 -2.450 1.828 6.742 1.00 0.00 H new ATOM 0 HB THR A 33 -0.393 1.671 8.207 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.686 -0.314 6.584 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.554 -0.777 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.148 -0.003 8.356 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.445 -0.897 6.986 1.00 0.00 H new ATOM 476 N GLY A 34 -0.830 3.808 5.106 1.00 0.00 N ATOM 477 CA GLY A 34 -0.373 5.177 4.937 1.00 0.00 C ATOM 478 C GLY A 34 0.944 5.449 5.639 1.00 0.00 C ATOM 479 O GLY A 34 1.229 6.586 6.017 1.00 0.00 O ATOM 0 H GLY A 34 -1.061 3.324 4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.263 5.390 3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.132 5.858 5.322 1.00 0.00 H new ATOM 483 N ARG A 35 1.750 4.406 5.814 1.00 0.00 N ATOM 484 CA ARG A 35 3.043 4.544 6.476 1.00 0.00 C ATOM 485 C ARG A 35 4.154 3.920 5.639 1.00 0.00 C ATOM 486 O ARG A 35 5.226 4.504 5.477 1.00 0.00 O ATOM 487 CB ARG A 35 3.005 3.894 7.860 1.00 0.00 C ATOM 488 CG ARG A 35 2.322 2.537 7.878 1.00 0.00 C ATOM 489 CD ARG A 35 2.307 1.938 9.275 1.00 0.00 C ATOM 490 NE ARG A 35 1.817 0.562 9.275 1.00 0.00 N ATOM 491 CZ ARG A 35 1.692 -0.180 10.373 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.020 0.317 11.559 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.238 -1.423 10.285 1.00 0.00 N ATOM 0 H ARG A 35 1.531 3.458 5.507 1.00 0.00 H new ATOM 0 HA ARG A 35 3.252 5.608 6.588 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.025 3.783 8.228 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.488 4.560 8.551 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.300 2.638 7.514 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.837 1.860 7.197 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.314 1.964 9.692 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.678 2.547 9.924 1.00 0.00 H new ATOM 0 HE ARG A 35 1.555 0.145 8.381 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.370 1.272 11.633 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.922 -0.256 12.397 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.985 -1.810 9.376 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.142 -1.992 11.126 1.00 0.00 H new ATOM 507 N SER A 36 3.890 2.733 5.111 1.00 0.00 N ATOM 508 CA SER A 36 4.866 2.026 4.289 1.00 0.00 C ATOM 509 C SER A 36 4.206 1.439 3.047 1.00 0.00 C ATOM 510 O SER A 36 3.015 1.130 3.051 1.00 0.00 O ATOM 511 CB SER A 36 5.536 0.915 5.099 1.00 0.00 C ATOM 512 OG SER A 36 4.682 0.449 6.130 1.00 0.00 O ATOM 0 H SER A 36 3.007 2.238 5.237 1.00 0.00 H new ATOM 0 HA SER A 36 5.624 2.742 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.800 0.088 4.439 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.465 1.286 5.532 1.00 0.00 H new ATOM 0 HG SER A 36 5.133 -0.262 6.632 1.00 0.00 H new ATOM 518 N CYS A 37 4.989 1.286 1.984 1.00 0.00 N ATOM 519 CA CYS A 37 4.481 0.735 0.734 1.00 0.00 C ATOM 520 C CYS A 37 4.218 -0.763 0.864 1.00 0.00 C ATOM 521 O CYS A 37 3.416 -1.328 0.120 1.00 0.00 O ATOM 522 CB CYS A 37 5.473 0.994 -0.402 1.00 0.00 C ATOM 523 SG CYS A 37 5.955 2.741 -0.582 1.00 0.00 S ATOM 0 H CYS A 37 5.978 1.536 1.964 1.00 0.00 H new ATOM 0 HA CYS A 37 3.538 1.231 0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.369 0.397 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.034 0.651 -1.339 1.00 0.00 H new ATOM 528 N GLU A 38 4.897 -1.401 1.812 1.00 0.00 N ATOM 529 CA GLU A 38 4.734 -2.833 2.036 1.00 0.00 C ATOM 530 C GLU A 38 3.306 -3.157 2.461 1.00 0.00 C ATOM 531 O GLU A 38 2.951 -3.025 3.632 1.00 0.00 O ATOM 532 CB GLU A 38 5.718 -3.319 3.101 1.00 0.00 C ATOM 533 CG GLU A 38 6.234 -4.728 2.856 1.00 0.00 C ATOM 534 CD GLU A 38 7.491 -4.749 2.009 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.334 -3.843 2.176 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.633 -5.672 1.179 1.00 0.00 O ATOM 0 H GLU A 38 5.565 -0.949 2.437 1.00 0.00 H new ATOM 0 HA GLU A 38 4.941 -3.348 1.098 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.564 -2.633 3.142 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.232 -3.284 4.076 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.437 -5.208 3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.458 -5.315 2.363 1.00 0.00 H new ATOM 543 N CYS A 39 2.491 -3.582 1.501 1.00 0.00 N ATOM 544 CA CYS A 39 1.101 -3.926 1.776 1.00 0.00 C ATOM 545 C CYS A 39 1.011 -5.110 2.736 1.00 0.00 C ATOM 546 O CYS A 39 1.866 -5.995 2.724 1.00 0.00 O ATOM 547 CB CYS A 39 0.369 -4.255 0.473 1.00 0.00 C ATOM 548 SG CYS A 39 0.287 -2.868 -0.705 1.00 0.00 S ATOM 0 H CYS A 39 2.769 -3.696 0.526 1.00 0.00 H new ATOM 0 HA CYS A 39 0.626 -3.065 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.867 -5.097 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.645 -4.577 0.710 1.00 0.00 H new ATOM 553 N PRO A 40 -0.031 -5.141 3.586 1.00 0.00 N ATOM 554 CA PRO A 40 -0.227 -6.225 4.554 1.00 0.00 C ATOM 555 C PRO A 40 -0.195 -7.600 3.897 1.00 0.00 C ATOM 556 O PRO A 40 -0.067 -7.714 2.678 1.00 0.00 O ATOM 557 CB PRO A 40 -1.615 -5.941 5.133 1.00 0.00 C ATOM 558 CG PRO A 40 -1.814 -4.478 4.942 1.00 0.00 C ATOM 559 CD PRO A 40 -1.098 -4.126 3.668 1.00 0.00 C ATOM 0 HA PRO A 40 0.564 -6.249 5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.384 -6.516 4.617 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.667 -6.213 6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.874 -4.234 4.874 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.411 -3.916 5.784 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.764 -4.172 2.806 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.690 -3.116 3.702 1.00 0.00 H new ATOM 567 N SER A 41 -0.314 -8.643 4.713 1.00 0.00 N ATOM 568 CA SER A 41 -0.299 -10.012 4.211 1.00 0.00 C ATOM 569 C SER A 41 -1.669 -10.663 4.367 1.00 0.00 C ATOM 570 O SER A 41 -2.076 -11.483 3.543 1.00 0.00 O ATOM 571 CB SER A 41 0.758 -10.837 4.948 1.00 0.00 C ATOM 572 OG SER A 41 2.047 -10.619 4.402 1.00 0.00 O ATOM 0 H SER A 41 -0.422 -8.566 5.724 1.00 0.00 H new ATOM 0 HA SER A 41 -0.050 -9.981 3.150 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.758 -10.572 6.005 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.507 -11.896 4.884 1.00 0.00 H new ATOM 0 HG SER A 41 2.705 -11.156 4.891 1.00 0.00 H new ATOM 578 N TYR A 42 -2.377 -10.294 5.429 1.00 0.00 N ATOM 579 CA TYR A 42 -3.702 -10.842 5.694 1.00 0.00 C ATOM 580 C TYR A 42 -4.781 -9.778 5.500 1.00 0.00 C ATOM 581 O TYR A 42 -4.508 -8.582 5.596 1.00 0.00 O ATOM 582 CB TYR A 42 -3.771 -11.401 7.116 1.00 0.00 C ATOM 583 CG TYR A 42 -3.278 -10.436 8.171 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.936 -10.390 8.524 1.00 0.00 C ATOM 585 CD2 TYR A 42 -4.156 -9.571 8.813 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.481 -9.510 9.488 1.00 0.00 C ATOM 587 CE2 TYR A 42 -3.709 -8.688 9.777 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.371 -8.662 10.111 1.00 0.00 C ATOM 589 OH TYR A 42 -1.922 -7.784 11.071 1.00 0.00 O ATOM 0 H TYR A 42 -2.055 -9.617 6.121 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.882 -11.650 4.984 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.802 -11.675 7.340 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.180 -12.315 7.167 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.236 -11.053 8.037 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.204 -9.589 8.554 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.434 -9.487 9.752 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.404 -8.022 10.267 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.675 -7.257 11.410 1.00 0.00 H new ATOM 599 N PRO A 43 -6.025 -10.203 5.222 1.00 0.00 N ATOM 600 CA PRO A 43 -7.146 -9.281 5.015 1.00 0.00 C ATOM 601 C PRO A 43 -7.568 -8.584 6.304 1.00 0.00 C ATOM 602 O PRO A 43 -7.473 -9.155 7.390 1.00 0.00 O ATOM 603 CB PRO A 43 -8.267 -10.191 4.507 1.00 0.00 C ATOM 604 CG PRO A 43 -7.938 -11.537 5.054 1.00 0.00 C ATOM 605 CD PRO A 43 -6.437 -11.614 5.090 1.00 0.00 C ATOM 0 HA PRO A 43 -6.889 -8.476 4.327 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.242 -9.850 4.854 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.303 -10.204 3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.359 -11.667 6.051 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.354 -12.325 4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.086 -12.215 5.928 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.036 -12.066 4.183 1.00 0.00 H new ATOM 613 N GLY A 44 -8.035 -7.346 6.175 1.00 0.00 N ATOM 614 CA GLY A 44 -8.464 -6.591 7.338 1.00 0.00 C ATOM 615 C GLY A 44 -9.865 -6.961 7.784 1.00 0.00 C ATOM 616 O GLY A 44 -10.437 -7.915 7.216 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.390 -6.296 8.702 1.00 0.00 O ATOM 0 H GLY A 44 -8.124 -6.853 5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.767 -6.765 8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.428 -5.526 7.110 1.00 0.00 H new TER 621 GLY A 44