USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 40:sc= 1.01 USER MOD Single : A 6 THR OG1 : rot 180:sc=0.000211 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -130:sc= -0.986 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 176:sc= 1.61 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -3.12 X(o=-3.1,f=-3.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.05 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 42 N CYS A 4 -9.447 11.329 -1.227 1.00 0.00 N ATOM 43 CA CYS A 4 -8.638 10.321 -1.902 1.00 0.00 C ATOM 44 C CYS A 4 -7.428 9.939 -1.056 1.00 0.00 C ATOM 45 O CYS A 4 -6.507 10.736 -0.874 1.00 0.00 O ATOM 46 CB CYS A 4 -8.178 10.836 -3.266 1.00 0.00 C ATOM 47 SG CYS A 4 -9.488 10.853 -4.532 1.00 0.00 S ATOM 0 HA CYS A 4 -9.254 9.433 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.787 11.847 -3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.354 10.215 -3.618 1.00 0.00 H new ATOM 52 N THR A 5 -7.436 8.714 -0.543 1.00 0.00 N ATOM 53 CA THR A 5 -6.340 8.222 0.282 1.00 0.00 C ATOM 54 C THR A 5 -5.102 7.951 -0.568 1.00 0.00 C ATOM 55 O THR A 5 -5.051 6.971 -1.311 1.00 0.00 O ATOM 56 CB THR A 5 -6.761 6.950 1.019 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.013 5.899 0.103 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.006 7.131 1.861 1.00 0.00 C ATOM 0 H THR A 5 -8.191 8.043 -0.684 1.00 0.00 H new ATOM 0 HA THR A 5 -6.093 8.990 1.015 1.00 0.00 H new ATOM 0 HB THR A 5 -5.927 6.709 1.678 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.339 5.916 -0.608 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.250 6.191 2.357 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.829 7.902 2.611 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.837 7.430 1.222 1.00 0.00 H new ATOM 66 N THR A 6 -4.109 8.828 -0.456 1.00 0.00 N ATOM 67 CA THR A 6 -2.873 8.684 -1.217 1.00 0.00 C ATOM 68 C THR A 6 -1.832 7.898 -0.426 1.00 0.00 C ATOM 69 O THR A 6 -1.863 7.869 0.804 1.00 0.00 O ATOM 70 CB THR A 6 -2.317 10.060 -1.588 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.343 11.036 -1.577 1.00 0.00 O ATOM 72 CG2 THR A 6 -1.666 10.093 -2.954 1.00 0.00 C ATOM 0 H THR A 6 -4.136 9.645 0.154 1.00 0.00 H new ATOM 0 HA THR A 6 -3.100 8.132 -2.129 1.00 0.00 H new ATOM 0 HB THR A 6 -1.558 10.277 -0.836 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.967 11.909 -1.815 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.293 11.097 -3.155 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.837 9.386 -2.979 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.399 9.819 -3.713 1.00 0.00 H new ATOM 80 N GLY A 7 -0.910 7.263 -1.143 1.00 0.00 N ATOM 81 CA GLY A 7 0.129 6.485 -0.495 1.00 0.00 C ATOM 82 C GLY A 7 0.466 5.217 -1.258 1.00 0.00 C ATOM 83 O GLY A 7 0.006 5.029 -2.385 1.00 0.00 O ATOM 0 H GLY A 7 -0.864 7.274 -2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.027 7.095 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.192 6.224 0.513 1.00 0.00 H new ATOM 87 N PRO A 8 1.275 4.321 -0.667 1.00 0.00 N ATOM 88 CA PRO A 8 1.666 3.064 -1.313 1.00 0.00 C ATOM 89 C PRO A 8 0.508 2.076 -1.411 1.00 0.00 C ATOM 90 O PRO A 8 0.364 1.371 -2.409 1.00 0.00 O ATOM 91 CB PRO A 8 2.761 2.518 -0.395 1.00 0.00 C ATOM 92 CG PRO A 8 2.465 3.107 0.940 1.00 0.00 C ATOM 93 CD PRO A 8 1.871 4.463 0.675 1.00 0.00 C ATOM 0 HA PRO A 8 1.992 3.219 -2.341 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.742 1.429 -0.360 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.752 2.808 -0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.770 2.479 1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.372 3.189 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.121 4.726 1.421 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.630 5.245 0.697 1.00 0.00 H new ATOM 101 N CYS A 9 -0.315 2.030 -0.368 1.00 0.00 N ATOM 102 CA CYS A 9 -1.461 1.128 -0.339 1.00 0.00 C ATOM 103 C CYS A 9 -2.694 1.796 -0.944 1.00 0.00 C ATOM 104 O CYS A 9 -3.755 1.854 -0.321 1.00 0.00 O ATOM 105 CB CYS A 9 -1.748 0.683 1.098 1.00 0.00 C ATOM 106 SG CYS A 9 -1.132 -0.985 1.495 1.00 0.00 S ATOM 0 H CYS A 9 -0.210 2.606 0.467 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.221 0.250 -0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.297 1.399 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.824 0.712 1.268 1.00 0.00 H new ATOM 111 N CYS A 10 -2.545 2.300 -2.165 1.00 0.00 N ATOM 112 CA CYS A 10 -3.641 2.966 -2.861 1.00 0.00 C ATOM 113 C CYS A 10 -3.188 3.463 -4.230 1.00 0.00 C ATOM 114 O CYS A 10 -2.185 4.168 -4.344 1.00 0.00 O ATOM 115 CB CYS A 10 -4.181 4.136 -2.032 1.00 0.00 C ATOM 116 SG CYS A 10 -2.927 4.979 -1.009 1.00 0.00 S ATOM 0 H CYS A 10 -1.674 2.260 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.441 2.238 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.632 4.865 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.975 3.769 -1.382 1.00 0.00 H new ATOM 121 N ARG A 11 -3.929 3.086 -5.267 1.00 0.00 N ATOM 122 CA ARG A 11 -3.597 3.491 -6.628 1.00 0.00 C ATOM 123 C ARG A 11 -3.633 5.013 -6.772 1.00 0.00 C ATOM 124 O ARG A 11 -2.616 5.682 -6.589 1.00 0.00 O ATOM 125 CB ARG A 11 -4.553 2.828 -7.627 1.00 0.00 C ATOM 126 CG ARG A 11 -4.359 3.292 -9.062 1.00 0.00 C ATOM 127 CD ARG A 11 -3.049 2.780 -9.640 1.00 0.00 C ATOM 128 NE ARG A 11 -3.178 2.416 -11.049 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.315 1.633 -11.693 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.262 1.132 -11.061 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.507 1.351 -12.975 1.00 0.00 N ATOM 0 H ARG A 11 -4.762 2.502 -5.191 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.582 3.160 -6.846 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.418 1.747 -7.583 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.580 3.033 -7.324 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.190 2.942 -9.674 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.373 4.381 -9.099 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.281 3.546 -9.532 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.716 1.912 -9.070 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.975 2.783 -11.569 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.109 1.346 -10.075 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.605 0.533 -11.561 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.315 1.734 -13.466 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.847 0.751 -13.470 1.00 0.00 H new ATOM 145 N GLN A 12 -4.801 5.556 -7.102 1.00 0.00 N ATOM 146 CA GLN A 12 -4.951 6.997 -7.270 1.00 0.00 C ATOM 147 C GLN A 12 -6.033 7.556 -6.348 1.00 0.00 C ATOM 148 O GLN A 12 -6.068 8.756 -6.078 1.00 0.00 O ATOM 149 CB GLN A 12 -5.288 7.328 -8.725 1.00 0.00 C ATOM 150 CG GLN A 12 -4.658 8.621 -9.217 1.00 0.00 C ATOM 151 CD GLN A 12 -4.632 8.718 -10.729 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.644 8.357 -11.369 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.721 9.209 -11.310 1.00 0.00 N ATOM 0 H GLN A 12 -5.655 5.021 -7.258 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.002 7.463 -7.003 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.957 6.507 -9.361 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.371 7.398 -8.832 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.212 9.468 -8.812 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.640 8.693 -8.834 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.517 9.496 -10.741 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.761 9.299 -12.325 1.00 0.00 H new ATOM 162 N CYS A 13 -6.917 6.683 -5.869 1.00 0.00 N ATOM 163 CA CYS A 13 -7.997 7.103 -4.982 1.00 0.00 C ATOM 164 C CYS A 13 -8.823 5.907 -4.518 1.00 0.00 C ATOM 165 O CYS A 13 -10.040 6.008 -4.360 1.00 0.00 O ATOM 166 CB CYS A 13 -8.900 8.114 -5.692 1.00 0.00 C ATOM 167 SG CYS A 13 -10.114 8.923 -4.601 1.00 0.00 S ATOM 0 H CYS A 13 -6.906 5.685 -6.080 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.550 7.572 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.277 8.879 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.432 7.607 -6.497 1.00 0.00 H new ATOM 172 N LYS A 14 -8.159 4.776 -4.300 1.00 0.00 N ATOM 173 CA LYS A 14 -8.840 3.568 -3.854 1.00 0.00 C ATOM 174 C LYS A 14 -7.900 2.687 -3.040 1.00 0.00 C ATOM 175 O LYS A 14 -6.823 2.315 -3.506 1.00 0.00 O ATOM 176 CB LYS A 14 -9.380 2.788 -5.055 1.00 0.00 C ATOM 177 CG LYS A 14 -10.820 3.127 -5.402 1.00 0.00 C ATOM 178 CD LYS A 14 -11.058 3.073 -6.903 1.00 0.00 C ATOM 179 CE LYS A 14 -12.529 2.870 -7.226 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.720 2.081 -8.475 1.00 0.00 N ATOM 0 H LYS A 14 -7.152 4.672 -4.425 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.675 3.863 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.749 2.988 -5.921 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.307 1.720 -4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.490 2.429 -4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.061 4.123 -5.030 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.708 3.998 -7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.474 2.261 -7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.016 2.359 -6.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.015 3.840 -7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.737 1.965 -8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.278 2.581 -9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.279 1.146 -8.366 1.00 0.00 H new ATOM 194 N LEU A 15 -8.314 2.353 -1.821 1.00 0.00 N ATOM 195 CA LEU A 15 -7.508 1.513 -0.943 1.00 0.00 C ATOM 196 C LEU A 15 -7.082 0.235 -1.659 1.00 0.00 C ATOM 197 O LEU A 15 -7.907 -0.631 -1.948 1.00 0.00 O ATOM 198 CB LEU A 15 -8.290 1.166 0.326 1.00 0.00 C ATOM 199 CG LEU A 15 -8.052 2.104 1.510 1.00 0.00 C ATOM 200 CD1 LEU A 15 -9.049 1.823 2.623 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.626 1.964 2.021 1.00 0.00 C ATOM 0 H LEU A 15 -9.203 2.652 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.613 2.070 -0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.354 1.166 0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.031 0.151 0.628 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.197 3.130 1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.864 2.500 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.062 1.974 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.937 0.793 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.474 2.639 2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.454 0.937 2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.927 2.216 1.223 1.00 0.00 H new ATOM 213 N LYS A 16 -5.787 0.126 -1.946 1.00 0.00 N ATOM 214 CA LYS A 16 -5.251 -1.045 -2.633 1.00 0.00 C ATOM 215 C LYS A 16 -5.760 -2.337 -1.994 1.00 0.00 C ATOM 216 O LYS A 16 -5.996 -2.390 -0.787 1.00 0.00 O ATOM 217 CB LYS A 16 -3.721 -1.019 -2.610 1.00 0.00 C ATOM 218 CG LYS A 16 -3.106 -0.388 -3.849 1.00 0.00 C ATOM 219 CD LYS A 16 -1.651 -0.797 -4.018 1.00 0.00 C ATOM 220 CE LYS A 16 -1.067 -0.255 -5.312 1.00 0.00 C ATOM 221 NZ LYS A 16 0.078 -1.077 -5.792 1.00 0.00 N ATOM 0 H LYS A 16 -5.090 0.834 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.594 -1.015 -3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.388 -0.470 -1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.350 -2.039 -2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.674 -0.686 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.174 0.698 -3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.068 -0.430 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.574 -1.884 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.842 -0.230 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.737 0.773 -5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.448 -0.674 -6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.829 -1.080 -5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.242 -2.052 -5.963 1.00 0.00 H new ATOM 235 N PRO A 17 -5.937 -3.399 -2.799 1.00 0.00 N ATOM 236 CA PRO A 17 -6.422 -4.692 -2.303 1.00 0.00 C ATOM 237 C PRO A 17 -5.426 -5.367 -1.366 1.00 0.00 C ATOM 238 O PRO A 17 -4.228 -5.414 -1.647 1.00 0.00 O ATOM 239 CB PRO A 17 -6.603 -5.522 -3.578 1.00 0.00 C ATOM 240 CG PRO A 17 -5.700 -4.889 -4.579 1.00 0.00 C ATOM 241 CD PRO A 17 -5.681 -3.423 -4.250 1.00 0.00 C ATOM 0 HA PRO A 17 -7.335 -4.583 -1.717 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.337 -6.566 -3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.639 -5.507 -3.915 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.698 -5.314 -4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.063 -5.057 -5.593 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.722 -2.967 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.445 -2.877 -4.803 1.00 0.00 H new ATOM 249 N ALA A 18 -5.930 -5.890 -0.253 1.00 0.00 N ATOM 250 CA ALA A 18 -5.086 -6.566 0.727 1.00 0.00 C ATOM 251 C ALA A 18 -4.321 -7.720 0.086 1.00 0.00 C ATOM 252 O ALA A 18 -4.919 -8.662 -0.433 1.00 0.00 O ATOM 253 CB ALA A 18 -5.928 -7.070 1.889 1.00 0.00 C ATOM 0 H ALA A 18 -6.919 -5.859 -0.007 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.359 -5.846 1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.286 -7.572 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.427 -6.228 2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.676 -7.772 1.519 1.00 0.00 H new ATOM 259 N GLY A 19 -2.996 -7.637 0.125 1.00 0.00 N ATOM 260 CA GLY A 19 -2.169 -8.677 -0.457 1.00 0.00 C ATOM 261 C GLY A 19 -1.385 -8.191 -1.662 1.00 0.00 C ATOM 262 O GLY A 19 -0.899 -8.994 -2.459 1.00 0.00 O ATOM 0 H GLY A 19 -2.479 -6.867 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.476 -9.050 0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.800 -9.515 -0.752 1.00 0.00 H new ATOM 266 N THR A 20 -1.261 -6.874 -1.796 1.00 0.00 N ATOM 267 CA THR A 20 -0.531 -6.283 -2.911 1.00 0.00 C ATOM 268 C THR A 20 0.726 -5.572 -2.419 1.00 0.00 C ATOM 269 O THR A 20 0.646 -4.572 -1.706 1.00 0.00 O ATOM 270 CB THR A 20 -1.426 -5.299 -3.667 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.592 -5.948 -4.144 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.742 -4.656 -4.854 1.00 0.00 C ATOM 0 H THR A 20 -1.657 -6.196 -1.145 1.00 0.00 H new ATOM 0 HA THR A 20 -0.233 -7.085 -3.587 1.00 0.00 H new ATOM 0 HB THR A 20 -1.673 -4.520 -2.945 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.714 -5.744 -5.095 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.433 -3.970 -5.344 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.136 -4.106 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.435 -5.428 -5.560 1.00 0.00 H new ATOM 280 N THR A 21 1.885 -6.096 -2.802 1.00 0.00 N ATOM 281 CA THR A 21 3.158 -5.512 -2.397 1.00 0.00 C ATOM 282 C THR A 21 3.292 -4.085 -2.922 1.00 0.00 C ATOM 283 O THR A 21 2.980 -3.807 -4.080 1.00 0.00 O ATOM 284 CB THR A 21 4.324 -6.369 -2.901 1.00 0.00 C ATOM 285 OG1 THR A 21 3.852 -7.464 -3.666 1.00 0.00 O ATOM 286 CG2 THR A 21 5.181 -6.926 -1.784 1.00 0.00 C ATOM 0 H THR A 21 1.969 -6.924 -3.392 1.00 0.00 H new ATOM 0 HA THR A 21 3.186 -5.483 -1.308 1.00 0.00 H new ATOM 0 HB THR A 21 4.933 -5.699 -3.508 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.613 -7.996 -3.979 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.988 -7.523 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.603 -6.105 -1.205 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.570 -7.552 -1.134 1.00 0.00 H new ATOM 294 N CYS A 22 3.759 -3.186 -2.062 1.00 0.00 N ATOM 295 CA CYS A 22 3.935 -1.788 -2.439 1.00 0.00 C ATOM 296 C CYS A 22 5.415 -1.440 -2.561 1.00 0.00 C ATOM 297 O CYS A 22 5.821 -0.720 -3.473 1.00 0.00 O ATOM 298 CB CYS A 22 3.267 -0.873 -1.410 1.00 0.00 C ATOM 299 SG CYS A 22 4.023 -0.938 0.247 1.00 0.00 S ATOM 0 H CYS A 22 4.022 -3.400 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 22 3.463 -1.637 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.304 0.154 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.214 -1.144 -1.328 1.00 0.00 H new ATOM 304 N TRP A 23 6.217 -1.956 -1.635 1.00 0.00 N ATOM 305 CA TRP A 23 7.653 -1.701 -1.638 1.00 0.00 C ATOM 306 C TRP A 23 8.430 -2.976 -1.950 1.00 0.00 C ATOM 307 O TRP A 23 8.911 -3.660 -1.046 1.00 0.00 O ATOM 308 CB TRP A 23 8.091 -1.132 -0.285 1.00 0.00 C ATOM 309 CG TRP A 23 9.571 -0.917 -0.172 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.375 -1.291 0.866 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.423 -0.276 -1.130 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.674 -0.924 0.613 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.730 -0.300 -0.606 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.210 0.313 -2.379 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.816 0.243 -1.287 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.290 0.852 -3.054 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.578 0.813 -2.508 1.00 0.00 C ATOM 0 H TRP A 23 5.897 -2.553 -0.873 1.00 0.00 H new ATOM 0 HA TRP A 23 7.869 -0.970 -2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.581 -0.183 -0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.770 -1.810 0.506 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.039 -1.801 1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.468 -1.089 1.232 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.220 0.347 -2.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.811 0.215 -0.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.137 1.311 -4.019 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.401 1.241 -3.061 1.00 0.00 H new ATOM 328 N ARG A 24 8.547 -3.291 -3.236 1.00 0.00 N ATOM 329 CA ARG A 24 9.265 -4.484 -3.670 1.00 0.00 C ATOM 330 C ARG A 24 9.918 -4.262 -5.031 1.00 0.00 C ATOM 331 O ARG A 24 9.424 -4.739 -6.053 1.00 0.00 O ATOM 332 CB ARG A 24 8.314 -5.681 -3.736 1.00 0.00 C ATOM 333 CG ARG A 24 9.016 -7.002 -4.004 1.00 0.00 C ATOM 334 CD ARG A 24 8.213 -7.879 -4.952 1.00 0.00 C ATOM 335 NE ARG A 24 9.074 -8.699 -5.801 1.00 0.00 N ATOM 336 CZ ARG A 24 8.629 -9.690 -6.570 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.335 -9.987 -6.599 1.00 0.00 N ATOM 338 NH2 ARG A 24 9.479 -10.386 -7.312 1.00 0.00 N ATOM 0 H ARG A 24 8.154 -2.736 -3.996 1.00 0.00 H new ATOM 0 HA ARG A 24 10.049 -4.691 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.769 -5.753 -2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.576 -5.506 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.001 -6.812 -4.430 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.172 -7.530 -3.063 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.551 -8.525 -4.375 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.579 -7.251 -5.578 1.00 0.00 H new ATOM 0 HE ARG A 24 10.074 -8.500 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.677 -9.455 -6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.999 -10.747 -7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.474 -10.162 -7.294 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.138 -11.145 -7.901 1.00 0.00 H new ATOM 352 N THR A 25 11.030 -3.535 -5.036 1.00 0.00 N ATOM 353 CA THR A 25 11.751 -3.250 -6.272 1.00 0.00 C ATOM 354 C THR A 25 12.516 -4.479 -6.751 1.00 0.00 C ATOM 355 O THR A 25 12.671 -4.696 -7.953 1.00 0.00 O ATOM 356 CB THR A 25 12.716 -2.082 -6.066 1.00 0.00 C ATOM 357 OG1 THR A 25 13.537 -1.903 -7.206 1.00 0.00 O ATOM 358 CG2 THR A 25 13.625 -2.261 -4.869 1.00 0.00 C ATOM 0 H THR A 25 11.452 -3.132 -4.199 1.00 0.00 H new ATOM 0 HA THR A 25 11.021 -2.979 -7.035 1.00 0.00 H new ATOM 0 HB THR A 25 12.083 -1.211 -5.894 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.146 -1.150 -7.055 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.284 -1.397 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.023 -2.352 -3.965 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.224 -3.162 -4.999 1.00 0.00 H new ATOM 366 N SER A 26 12.991 -5.280 -5.803 1.00 0.00 N ATOM 367 CA SER A 26 13.740 -6.488 -6.128 1.00 0.00 C ATOM 368 C SER A 26 14.108 -7.256 -4.863 1.00 0.00 C ATOM 369 O SER A 26 14.047 -8.485 -4.829 1.00 0.00 O ATOM 370 CB SER A 26 15.007 -6.135 -6.910 1.00 0.00 C ATOM 371 OG SER A 26 15.365 -7.179 -7.800 1.00 0.00 O ATOM 0 H SER A 26 12.871 -5.114 -4.804 1.00 0.00 H new ATOM 0 HA SER A 26 13.105 -7.123 -6.746 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.847 -5.214 -7.470 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.826 -5.948 -6.216 1.00 0.00 H new ATOM 0 HG SER A 26 16.176 -6.928 -8.289 1.00 0.00 H new ATOM 377 N VAL A 27 14.488 -6.521 -3.825 1.00 0.00 N ATOM 378 CA VAL A 27 14.865 -7.127 -2.554 1.00 0.00 C ATOM 379 C VAL A 27 13.842 -6.807 -1.468 1.00 0.00 C ATOM 380 O VAL A 27 13.616 -7.606 -0.559 1.00 0.00 O ATOM 381 CB VAL A 27 16.258 -6.650 -2.096 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.266 -5.144 -1.882 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.685 -7.379 -0.830 1.00 0.00 C ATOM 0 H VAL A 27 14.543 -5.503 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 27 14.895 -8.205 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 27 16.976 -6.885 -2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.258 -4.828 -1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.011 -4.642 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.535 -4.881 -1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.670 -7.028 -0.523 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.966 -7.181 -0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.725 -8.451 -1.023 1.00 0.00 H new ATOM 393 N SER A 28 13.226 -5.634 -1.570 1.00 0.00 N ATOM 394 CA SER A 28 12.226 -5.208 -0.598 1.00 0.00 C ATOM 395 C SER A 28 10.921 -5.974 -0.787 1.00 0.00 C ATOM 396 O SER A 28 10.774 -6.743 -1.737 1.00 0.00 O ATOM 397 CB SER A 28 11.972 -3.705 -0.722 1.00 0.00 C ATOM 398 OG SER A 28 13.058 -2.959 -0.201 1.00 0.00 O ATOM 0 H SER A 28 13.402 -4.961 -2.316 1.00 0.00 H new ATOM 0 HA SER A 28 12.610 -5.423 0.399 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.817 -3.445 -1.769 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.058 -3.442 -0.190 1.00 0.00 H new ATOM 0 HG SER A 28 12.900 -2.003 -0.349 1.00 0.00 H new ATOM 404 N SER A 29 9.977 -5.760 0.123 1.00 0.00 N ATOM 405 CA SER A 29 8.684 -6.430 0.055 1.00 0.00 C ATOM 406 C SER A 29 7.760 -5.946 1.168 1.00 0.00 C ATOM 407 O SER A 29 8.104 -6.014 2.348 1.00 0.00 O ATOM 408 CB SER A 29 8.866 -7.946 0.152 1.00 0.00 C ATOM 409 OG SER A 29 7.917 -8.627 -0.650 1.00 0.00 O ATOM 0 H SER A 29 10.083 -5.128 0.916 1.00 0.00 H new ATOM 0 HA SER A 29 8.227 -6.186 -0.904 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.874 -8.215 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.763 -8.262 1.190 1.00 0.00 H new ATOM 0 HG SER A 29 8.056 -9.594 -0.572 1.00 0.00 H new ATOM 415 N HIS A 30 6.585 -5.458 0.784 1.00 0.00 N ATOM 416 CA HIS A 30 5.610 -4.962 1.750 1.00 0.00 C ATOM 417 C HIS A 30 4.188 -5.143 1.230 1.00 0.00 C ATOM 418 O HIS A 30 3.664 -4.288 0.516 1.00 0.00 O ATOM 419 CB HIS A 30 5.870 -3.486 2.056 1.00 0.00 C ATOM 420 CG HIS A 30 7.008 -3.263 3.003 1.00 0.00 C ATOM 421 ND1 HIS A 30 6.829 -2.939 4.332 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.347 -3.319 2.808 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.008 -2.804 4.912 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.945 -3.030 4.010 1.00 0.00 N ATOM 0 H HIS A 30 6.284 -5.395 -0.189 1.00 0.00 H new ATOM 0 HA HIS A 30 5.718 -5.541 2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.076 -2.961 1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.966 -3.046 2.477 1.00 0.00 H new ATOM 0 HD1 HIS A 30 5.927 -2.822 4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.850 -3.548 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.177 -2.552 5.948 1.00 0.00 H new ATOM 433 N TYR A 31 3.568 -6.262 1.593 1.00 0.00 N ATOM 434 CA TYR A 31 2.206 -6.555 1.163 1.00 0.00 C ATOM 435 C TYR A 31 1.220 -5.553 1.755 1.00 0.00 C ATOM 436 O TYR A 31 1.437 -5.024 2.845 1.00 0.00 O ATOM 437 CB TYR A 31 1.815 -7.976 1.572 1.00 0.00 C ATOM 438 CG TYR A 31 2.287 -9.038 0.605 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.599 -9.053 0.147 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.421 -10.024 0.149 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.034 -10.022 -0.737 1.00 0.00 C ATOM 442 CE2 TYR A 31 1.849 -10.996 -0.735 1.00 0.00 C ATOM 443 CZ TYR A 31 3.156 -10.991 -1.175 1.00 0.00 C ATOM 444 OH TYR A 31 3.586 -11.957 -2.056 1.00 0.00 O ATOM 0 H TYR A 31 3.987 -6.980 2.184 1.00 0.00 H new ATOM 0 HA TYR A 31 2.169 -6.474 0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.227 -8.187 2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.730 -8.034 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.289 -8.295 0.487 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.397 -10.031 0.491 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.057 -10.020 -1.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.163 -11.756 -1.080 1.00 0.00 H new ATOM 0 HH TYR A 31 2.845 -12.564 -2.264 1.00 0.00 H new ATOM 454 N CYS A 32 0.136 -5.298 1.030 1.00 0.00 N ATOM 455 CA CYS A 32 -0.883 -4.361 1.483 1.00 0.00 C ATOM 456 C CYS A 32 -1.903 -5.059 2.376 1.00 0.00 C ATOM 457 O CYS A 32 -2.256 -6.215 2.146 1.00 0.00 O ATOM 458 CB CYS A 32 -1.589 -3.726 0.283 1.00 0.00 C ATOM 459 SG CYS A 32 -2.526 -2.217 0.684 1.00 0.00 S ATOM 0 H CYS A 32 -0.059 -5.728 0.126 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.392 -3.580 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.846 -3.488 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.269 -4.458 -0.154 1.00 0.00 H new ATOM 464 N THR A 33 -2.374 -4.349 3.396 1.00 0.00 N ATOM 465 CA THR A 33 -3.355 -4.903 4.322 1.00 0.00 C ATOM 466 C THR A 33 -4.779 -4.549 3.897 1.00 0.00 C ATOM 467 O THR A 33 -5.736 -4.826 4.620 1.00 0.00 O ATOM 468 CB THR A 33 -3.093 -4.389 5.739 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.539 -3.052 5.878 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.632 -4.430 6.128 1.00 0.00 C ATOM 0 H THR A 33 -2.093 -3.390 3.602 1.00 0.00 H new ATOM 0 HA THR A 33 -3.254 -5.988 4.307 1.00 0.00 H new ATOM 0 HB THR A 33 -3.646 -5.059 6.397 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.364 -2.742 6.791 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.515 -4.052 7.144 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.271 -5.457 6.079 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.055 -3.810 5.442 1.00 0.00 H new ATOM 478 N GLY A 34 -4.915 -3.936 2.721 1.00 0.00 N ATOM 479 CA GLY A 34 -6.228 -3.558 2.224 1.00 0.00 C ATOM 480 C GLY A 34 -7.078 -2.862 3.273 1.00 0.00 C ATOM 481 O GLY A 34 -8.185 -3.306 3.575 1.00 0.00 O ATOM 0 H GLY A 34 -4.139 -3.695 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.110 -2.899 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.749 -4.449 1.874 1.00 0.00 H new ATOM 485 N ARG A 35 -6.559 -1.771 3.829 1.00 0.00 N ATOM 486 CA ARG A 35 -7.282 -1.020 4.849 1.00 0.00 C ATOM 487 C ARG A 35 -6.831 0.435 4.885 1.00 0.00 C ATOM 488 O ARG A 35 -7.652 1.350 4.939 1.00 0.00 O ATOM 489 CB ARG A 35 -7.081 -1.662 6.223 1.00 0.00 C ATOM 490 CG ARG A 35 -7.825 -2.976 6.395 1.00 0.00 C ATOM 491 CD ARG A 35 -7.921 -3.375 7.858 1.00 0.00 C ATOM 492 NE ARG A 35 -9.032 -2.710 8.535 1.00 0.00 N ATOM 493 CZ ARG A 35 -10.313 -2.986 8.304 1.00 0.00 C ATOM 494 NH1 ARG A 35 -10.650 -3.912 7.415 1.00 0.00 N ATOM 495 NH2 ARG A 35 -11.261 -2.334 8.964 1.00 0.00 N ATOM 0 H ARG A 35 -5.644 -1.389 3.591 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.341 -1.043 4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.016 -1.833 6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.410 -0.964 6.993 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.827 -2.886 5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.315 -3.760 5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.046 -4.455 7.932 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.988 -3.127 8.363 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.813 -1.992 9.225 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.925 -4.417 6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.634 -4.119 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.008 -1.621 9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.243 -2.545 8.787 1.00 0.00 H new ATOM 509 N SER A 36 -5.521 0.641 4.857 1.00 0.00 N ATOM 510 CA SER A 36 -4.957 1.986 4.889 1.00 0.00 C ATOM 511 C SER A 36 -3.812 2.124 3.891 1.00 0.00 C ATOM 512 O SER A 36 -3.201 1.133 3.491 1.00 0.00 O ATOM 513 CB SER A 36 -4.461 2.318 6.298 1.00 0.00 C ATOM 514 OG SER A 36 -3.875 3.608 6.342 1.00 0.00 O ATOM 0 H SER A 36 -4.828 -0.106 4.812 1.00 0.00 H new ATOM 0 HA SER A 36 -5.743 2.688 4.610 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.293 2.269 7.001 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.731 1.573 6.615 1.00 0.00 H new ATOM 0 HG SER A 36 -3.568 3.797 7.253 1.00 0.00 H new ATOM 520 N CYS A 37 -3.525 3.360 3.494 1.00 0.00 N ATOM 521 CA CYS A 37 -2.452 3.628 2.543 1.00 0.00 C ATOM 522 C CYS A 37 -1.086 3.421 3.191 1.00 0.00 C ATOM 523 O CYS A 37 -0.104 3.127 2.509 1.00 0.00 O ATOM 524 CB CYS A 37 -2.562 5.055 2.004 1.00 0.00 C ATOM 525 SG CYS A 37 -3.874 5.280 0.761 1.00 0.00 S ATOM 0 H CYS A 37 -4.020 4.191 3.816 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.552 2.926 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.745 5.734 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.606 5.341 1.564 1.00 0.00 H new ATOM 530 N GLU A 38 -1.029 3.575 4.510 1.00 0.00 N ATOM 531 CA GLU A 38 0.218 3.404 5.245 1.00 0.00 C ATOM 532 C GLU A 38 0.687 1.953 5.188 1.00 0.00 C ATOM 533 O GLU A 38 0.276 1.126 6.002 1.00 0.00 O ATOM 534 CB GLU A 38 0.040 3.838 6.701 1.00 0.00 C ATOM 535 CG GLU A 38 1.272 4.505 7.292 1.00 0.00 C ATOM 536 CD GLU A 38 2.125 3.544 8.096 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.364 3.706 8.095 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.556 2.629 8.727 1.00 0.00 O ATOM 0 H GLU A 38 -1.832 3.818 5.091 1.00 0.00 H new ATOM 0 HA GLU A 38 0.976 4.031 4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.802 4.527 6.766 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.215 2.966 7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.871 4.931 6.487 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.962 5.332 7.931 1.00 0.00 H new ATOM 545 N CYS A 39 1.549 1.653 4.222 1.00 0.00 N ATOM 546 CA CYS A 39 2.074 0.302 4.059 1.00 0.00 C ATOM 547 C CYS A 39 2.802 -0.157 5.321 1.00 0.00 C ATOM 548 O CYS A 39 3.267 0.664 6.112 1.00 0.00 O ATOM 549 CB CYS A 39 3.019 0.241 2.856 1.00 0.00 C ATOM 550 SG CYS A 39 2.435 -0.835 1.507 1.00 0.00 S ATOM 0 H CYS A 39 1.899 2.327 3.541 1.00 0.00 H new ATOM 0 HA CYS A 39 1.233 -0.369 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.161 1.249 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.995 -0.111 3.191 1.00 0.00 H new ATOM 555 N PRO A 40 2.909 -1.481 5.527 1.00 0.00 N ATOM 556 CA PRO A 40 3.584 -2.047 6.700 1.00 0.00 C ATOM 557 C PRO A 40 4.986 -1.477 6.892 1.00 0.00 C ATOM 558 O PRO A 40 5.663 -1.129 5.925 1.00 0.00 O ATOM 559 CB PRO A 40 3.654 -3.542 6.384 1.00 0.00 C ATOM 560 CG PRO A 40 2.522 -3.785 5.448 1.00 0.00 C ATOM 561 CD PRO A 40 2.382 -2.530 4.633 1.00 0.00 C ATOM 0 HA PRO A 40 3.054 -1.818 7.625 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.608 -3.806 5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.556 -4.143 7.288 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.722 -4.645 4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.603 -4.000 5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.949 -2.589 3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.344 -2.341 4.361 1.00 0.00 H new ATOM 569 N SER A 41 5.414 -1.385 8.147 1.00 0.00 N ATOM 570 CA SER A 41 6.736 -0.858 8.466 1.00 0.00 C ATOM 571 C SER A 41 7.799 -1.944 8.343 1.00 0.00 C ATOM 572 O SER A 41 8.948 -1.666 7.999 1.00 0.00 O ATOM 573 CB SER A 41 6.747 -0.275 9.881 1.00 0.00 C ATOM 574 OG SER A 41 6.413 -1.262 10.842 1.00 0.00 O ATOM 0 H SER A 41 4.865 -1.668 8.959 1.00 0.00 H new ATOM 0 HA SER A 41 6.967 -0.067 7.752 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.733 0.133 10.102 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.039 0.551 9.943 1.00 0.00 H new ATOM 0 HG SER A 41 6.429 -0.865 11.738 1.00 0.00 H new ATOM 580 N TYR A 42 7.409 -3.182 8.626 1.00 0.00 N ATOM 581 CA TYR A 42 8.329 -4.311 8.546 1.00 0.00 C ATOM 582 C TYR A 42 8.064 -5.142 7.292 1.00 0.00 C ATOM 583 O TYR A 42 6.937 -5.199 6.802 1.00 0.00 O ATOM 584 CB TYR A 42 8.200 -5.190 9.791 1.00 0.00 C ATOM 585 CG TYR A 42 6.800 -5.714 10.021 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.291 -6.751 9.251 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.988 -5.170 11.009 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.012 -7.232 9.458 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.709 -5.646 11.223 1.00 0.00 C ATOM 590 CZ TYR A 42 4.225 -6.676 10.445 1.00 0.00 C ATOM 591 OH TYR A 42 2.951 -7.153 10.654 1.00 0.00 O ATOM 0 H TYR A 42 6.462 -3.429 8.913 1.00 0.00 H new ATOM 0 HA TYR A 42 9.344 -3.917 8.491 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.884 -6.034 9.702 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.512 -4.617 10.664 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.905 -7.189 8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.363 -4.362 11.619 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.631 -8.039 8.850 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.091 -5.213 11.996 1.00 0.00 H new ATOM 0 HH TYR A 42 2.531 -6.655 11.386 1.00 0.00 H new ATOM 601 N PRO A 43 9.106 -5.800 6.756 1.00 0.00 N ATOM 602 CA PRO A 43 8.981 -6.631 5.553 1.00 0.00 C ATOM 603 C PRO A 43 7.857 -7.654 5.671 1.00 0.00 C ATOM 604 O PRO A 43 7.800 -8.421 6.632 1.00 0.00 O ATOM 605 CB PRO A 43 10.337 -7.334 5.463 1.00 0.00 C ATOM 606 CG PRO A 43 11.281 -6.430 6.176 1.00 0.00 C ATOM 607 CD PRO A 43 10.486 -5.786 7.278 1.00 0.00 C ATOM 0 HA PRO A 43 8.735 -6.038 4.672 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.304 -8.319 5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.638 -7.482 4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.126 -6.988 6.579 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.689 -5.679 5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.568 -6.343 8.211 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.829 -4.771 7.481 1.00 0.00 H new ATOM 615 N GLY A 44 6.963 -7.660 4.688 1.00 0.00 N ATOM 616 CA GLY A 44 5.852 -8.593 4.701 1.00 0.00 C ATOM 617 C GLY A 44 4.787 -8.213 5.710 1.00 0.00 C ATOM 618 O GLY A 44 4.754 -7.036 6.125 1.00 0.00 O ATOM 619 OXT GLY A 44 3.985 -9.094 6.086 1.00 0.00 O ATOM 0 H GLY A 44 6.988 -7.035 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.407 -8.637 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.223 -9.592 4.928 1.00 0.00 H new