USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 265 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 6 THR OG1 : rot -18:sc= 0.65 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 13 CYS SG : rot -21:sc= 0.00782 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 101:sc= 0.713 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0735 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 77:sc= 1.17 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -6.88! C(o=-6.9!,f=-6.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.531 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 66 N THR A 6 -9.540 -2.205 0.527 1.00 0.00 N ATOM 67 CA THR A 6 -9.130 -2.447 -0.852 1.00 0.00 C ATOM 68 C THR A 6 -8.216 -1.333 -1.354 1.00 0.00 C ATOM 69 O THR A 6 -8.471 -0.152 -1.117 1.00 0.00 O ATOM 70 CB THR A 6 -10.357 -2.567 -1.758 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.463 -1.879 -1.198 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.782 -3.999 -2.001 1.00 0.00 C ATOM 0 HA THR A 6 -8.575 -3.385 -0.880 1.00 0.00 H new ATOM 0 HB THR A 6 -10.059 -2.127 -2.710 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.301 -1.721 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.657 -4.014 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.967 -4.544 -2.477 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.028 -4.472 -1.050 1.00 0.00 H new ATOM 80 N GLY A 7 -7.150 -1.719 -2.049 1.00 0.00 N ATOM 81 CA GLY A 7 -6.213 -0.743 -2.574 1.00 0.00 C ATOM 82 C GLY A 7 -4.922 -1.380 -3.056 1.00 0.00 C ATOM 83 O GLY A 7 -4.680 -2.561 -2.807 1.00 0.00 O ATOM 0 H GLY A 7 -6.919 -2.690 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.679 -0.204 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.986 -0.009 -1.801 1.00 0.00 H new ATOM 87 N PRO A 8 -4.065 -0.615 -3.755 1.00 0.00 N ATOM 88 CA PRO A 8 -2.788 -1.123 -4.270 1.00 0.00 C ATOM 89 C PRO A 8 -1.909 -1.703 -3.165 1.00 0.00 C ATOM 90 O PRO A 8 -1.089 -2.588 -3.412 1.00 0.00 O ATOM 91 CB PRO A 8 -2.123 0.113 -4.897 1.00 0.00 C ATOM 92 CG PRO A 8 -2.873 1.284 -4.358 1.00 0.00 C ATOM 93 CD PRO A 8 -4.269 0.800 -4.098 1.00 0.00 C ATOM 0 HA PRO A 8 -2.935 -1.940 -4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.067 0.167 -4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.178 0.079 -5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.412 1.654 -3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.873 2.109 -5.071 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.742 1.349 -3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.907 0.916 -4.974 1.00 0.00 H new ATOM 101 N CYS A 9 -2.087 -1.204 -1.945 1.00 0.00 N ATOM 102 CA CYS A 9 -1.313 -1.679 -0.802 1.00 0.00 C ATOM 103 C CYS A 9 -1.983 -2.894 -0.166 1.00 0.00 C ATOM 104 O CYS A 9 -1.316 -3.745 0.423 1.00 0.00 O ATOM 105 CB CYS A 9 -1.154 -0.559 0.233 1.00 0.00 C ATOM 106 SG CYS A 9 -0.484 -1.102 1.842 1.00 0.00 S ATOM 0 H CYS A 9 -2.760 -0.471 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.325 -1.976 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.498 0.208 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.126 -0.093 0.397 1.00 0.00 H new ATOM 111 N CYS A 10 -3.304 -2.966 -0.287 1.00 0.00 N ATOM 112 CA CYS A 10 -4.066 -4.074 0.277 1.00 0.00 C ATOM 113 C CYS A 10 -3.566 -5.413 -0.256 1.00 0.00 C ATOM 114 O CYS A 10 -3.193 -5.528 -1.424 1.00 0.00 O ATOM 115 CB CYS A 10 -5.553 -3.906 -0.042 1.00 0.00 C ATOM 116 SG CYS A 10 -6.610 -3.709 1.428 1.00 0.00 S ATOM 0 H CYS A 10 -3.870 -2.269 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.927 -4.065 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.679 -3.036 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.893 -4.774 -0.607 1.00 0.00 H new ATOM 121 N ARG A 11 -3.567 -6.423 0.607 1.00 0.00 N ATOM 122 CA ARG A 11 -3.119 -7.756 0.224 1.00 0.00 C ATOM 123 C ARG A 11 -4.308 -8.644 -0.128 1.00 0.00 C ATOM 124 O ARG A 11 -4.604 -8.864 -1.303 1.00 0.00 O ATOM 125 CB ARG A 11 -2.304 -8.388 1.357 1.00 0.00 C ATOM 126 CG ARG A 11 -0.850 -8.640 0.992 1.00 0.00 C ATOM 127 CD ARG A 11 -0.658 -10.022 0.389 1.00 0.00 C ATOM 128 NE ARG A 11 0.672 -10.560 0.666 1.00 0.00 N ATOM 129 CZ ARG A 11 1.094 -10.905 1.881 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.295 -10.769 2.932 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.318 -11.387 2.045 1.00 0.00 N ATOM 0 H ARG A 11 -3.873 -6.344 1.577 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.485 -7.664 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.343 -7.736 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.767 -9.332 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.515 -7.883 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.228 -8.541 1.882 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.413 -10.699 0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.812 -9.972 -0.689 1.00 0.00 H new ATOM 0 HE ARG A 11 1.315 -10.678 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.648 -10.399 2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.624 -11.035 3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.936 -11.493 1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.642 -11.651 2.975 1.00 0.00 H new ATOM 145 N GLN A 12 -4.987 -9.152 0.896 1.00 0.00 N ATOM 146 CA GLN A 12 -6.145 -10.016 0.691 1.00 0.00 C ATOM 147 C GLN A 12 -7.344 -9.562 1.526 1.00 0.00 C ATOM 148 O GLN A 12 -8.411 -10.171 1.467 1.00 0.00 O ATOM 149 CB GLN A 12 -5.791 -11.464 1.036 1.00 0.00 C ATOM 150 CG GLN A 12 -5.029 -12.182 -0.065 1.00 0.00 C ATOM 151 CD GLN A 12 -5.021 -13.687 0.118 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.992 -14.187 1.243 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.046 -14.419 -0.990 1.00 0.00 N ATOM 0 H GLN A 12 -4.756 -8.981 1.875 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.423 -9.950 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.193 -11.476 1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.708 -12.013 1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.476 -11.939 -1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.002 -11.817 -0.089 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.070 -13.963 -1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.042 -15.437 -0.929 1.00 0.00 H new ATOM 162 N CYS A 13 -7.168 -8.492 2.302 1.00 0.00 N ATOM 163 CA CYS A 13 -8.244 -7.971 3.138 1.00 0.00 C ATOM 164 C CYS A 13 -7.789 -6.740 3.916 1.00 0.00 C ATOM 165 O CYS A 13 -8.562 -5.803 4.118 1.00 0.00 O ATOM 166 CB CYS A 13 -8.737 -9.047 4.110 1.00 0.00 C ATOM 167 SG CYS A 13 -10.062 -8.488 5.230 1.00 0.00 S ATOM 0 H CYS A 13 -6.293 -7.972 2.367 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.064 -7.681 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.097 -9.902 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.894 -9.396 4.707 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.046 -7.190 5.308 1.00 0.00 H new ATOM 172 N LYS A 14 -6.533 -6.746 4.355 1.00 0.00 N ATOM 173 CA LYS A 14 -5.988 -5.627 5.112 1.00 0.00 C ATOM 174 C LYS A 14 -4.700 -5.121 4.475 1.00 0.00 C ATOM 175 O LYS A 14 -3.965 -5.884 3.848 1.00 0.00 O ATOM 176 CB LYS A 14 -5.726 -6.042 6.561 1.00 0.00 C ATOM 177 CG LYS A 14 -4.701 -7.156 6.698 1.00 0.00 C ATOM 178 CD LYS A 14 -4.269 -7.340 8.144 1.00 0.00 C ATOM 179 CE LYS A 14 -5.026 -8.476 8.812 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.332 -9.782 8.641 1.00 0.00 N ATOM 0 H LYS A 14 -5.877 -7.511 4.199 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.721 -4.820 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.383 -5.173 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.664 -6.365 7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.122 -8.088 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.830 -6.929 6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.199 -7.543 8.182 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.438 -6.415 8.696 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.139 -8.261 9.875 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.029 -8.540 8.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.880 -10.531 9.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.246 -10.000 7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.384 -9.729 9.065 1.00 0.00 H new ATOM 194 N LEU A 15 -4.433 -3.829 4.638 1.00 0.00 N ATOM 195 CA LEU A 15 -3.231 -3.221 4.075 1.00 0.00 C ATOM 196 C LEU A 15 -1.996 -4.062 4.377 1.00 0.00 C ATOM 197 O LEU A 15 -1.873 -4.646 5.454 1.00 0.00 O ATOM 198 CB LEU A 15 -3.037 -1.787 4.596 1.00 0.00 C ATOM 199 CG LEU A 15 -3.359 -1.539 6.080 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.841 -1.255 6.273 1.00 0.00 C ATOM 201 CD2 LEU A 15 -2.917 -2.711 6.947 1.00 0.00 C ATOM 0 H LEU A 15 -5.031 -3.184 5.154 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.363 -3.179 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.000 -1.499 4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.659 -1.121 3.998 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.798 -0.660 6.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.044 -1.083 7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.119 -0.370 5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.423 -2.109 5.926 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.159 -2.504 7.989 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.434 -3.616 6.627 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.841 -2.853 6.846 1.00 0.00 H new ATOM 213 N LYS A 16 -1.085 -4.128 3.414 1.00 0.00 N ATOM 214 CA LYS A 16 0.137 -4.902 3.579 1.00 0.00 C ATOM 215 C LYS A 16 0.952 -4.374 4.758 1.00 0.00 C ATOM 216 O LYS A 16 0.721 -3.262 5.232 1.00 0.00 O ATOM 217 CB LYS A 16 0.974 -4.854 2.299 1.00 0.00 C ATOM 218 CG LYS A 16 0.693 -6.003 1.344 1.00 0.00 C ATOM 219 CD LYS A 16 1.537 -5.899 0.084 1.00 0.00 C ATOM 220 CE LYS A 16 0.745 -6.295 -1.151 1.00 0.00 C ATOM 221 NZ LYS A 16 1.279 -5.652 -2.384 1.00 0.00 N ATOM 0 H LYS A 16 -1.169 -3.656 2.514 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.138 -5.937 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.784 -3.911 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.031 -4.864 2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.897 -6.950 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.364 -6.005 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.901 -4.878 -0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.413 -6.541 0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.771 -7.379 -1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.300 -6.013 -1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.711 -5.948 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.231 -4.618 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.268 -5.941 -2.526 1.00 0.00 H new ATOM 235 N PRO A 17 1.919 -5.166 5.248 1.00 0.00 N ATOM 236 CA PRO A 17 2.767 -4.768 6.377 1.00 0.00 C ATOM 237 C PRO A 17 3.572 -3.508 6.079 1.00 0.00 C ATOM 238 O PRO A 17 4.230 -3.411 5.043 1.00 0.00 O ATOM 239 CB PRO A 17 3.705 -5.965 6.573 1.00 0.00 C ATOM 240 CG PRO A 17 3.647 -6.722 5.290 1.00 0.00 C ATOM 241 CD PRO A 17 2.265 -6.505 4.745 1.00 0.00 C ATOM 0 HA PRO A 17 2.174 -4.530 7.260 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.721 -5.637 6.791 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.383 -6.584 7.410 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.403 -6.364 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.840 -7.782 5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.250 -6.544 3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.567 -7.263 5.101 1.00 0.00 H new ATOM 249 N ALA A 18 3.519 -2.543 6.996 1.00 0.00 N ATOM 250 CA ALA A 18 4.246 -1.288 6.834 1.00 0.00 C ATOM 251 C ALA A 18 5.687 -1.538 6.399 1.00 0.00 C ATOM 252 O ALA A 18 6.251 -2.598 6.670 1.00 0.00 O ATOM 253 CB ALA A 18 4.216 -0.490 8.129 1.00 0.00 C ATOM 0 H ALA A 18 2.979 -2.608 7.859 1.00 0.00 H new ATOM 0 HA ALA A 18 3.753 -0.711 6.052 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.762 0.444 7.994 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.183 -0.270 8.397 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.682 -1.071 8.925 1.00 0.00 H new ATOM 259 N GLY A 19 6.274 -0.562 5.715 1.00 0.00 N ATOM 260 CA GLY A 19 7.639 -0.706 5.248 1.00 0.00 C ATOM 261 C GLY A 19 7.749 -1.677 4.087 1.00 0.00 C ATOM 262 O GLY A 19 8.838 -2.158 3.772 1.00 0.00 O ATOM 0 H GLY A 19 5.829 0.324 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.021 0.268 4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.267 -1.051 6.069 1.00 0.00 H new ATOM 266 N THR A 20 6.617 -1.965 3.449 1.00 0.00 N ATOM 267 CA THR A 20 6.586 -2.883 2.317 1.00 0.00 C ATOM 268 C THR A 20 6.041 -2.186 1.074 1.00 0.00 C ATOM 269 O THR A 20 4.904 -1.713 1.065 1.00 0.00 O ATOM 270 CB THR A 20 5.728 -4.105 2.652 1.00 0.00 C ATOM 271 OG1 THR A 20 6.247 -4.786 3.781 1.00 0.00 O ATOM 272 CG2 THR A 20 5.631 -5.104 1.519 1.00 0.00 C ATOM 0 H THR A 20 5.708 -1.574 3.699 1.00 0.00 H new ATOM 0 HA THR A 20 7.605 -3.210 2.112 1.00 0.00 H new ATOM 0 HB THR A 20 4.731 -3.710 2.849 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.722 -4.551 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.008 -5.944 1.827 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.187 -4.623 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.628 -5.465 1.266 1.00 0.00 H new ATOM 280 N THR A 21 6.857 -2.126 0.026 1.00 0.00 N ATOM 281 CA THR A 21 6.453 -1.487 -1.222 1.00 0.00 C ATOM 282 C THR A 21 5.189 -2.132 -1.777 1.00 0.00 C ATOM 283 O THR A 21 5.073 -3.357 -1.821 1.00 0.00 O ATOM 284 CB THR A 21 7.581 -1.563 -2.254 1.00 0.00 C ATOM 285 OG1 THR A 21 8.689 -2.282 -1.740 1.00 0.00 O ATOM 286 CG2 THR A 21 8.079 -0.202 -2.687 1.00 0.00 C ATOM 0 H THR A 21 7.801 -2.512 0.016 1.00 0.00 H new ATOM 0 HA THR A 21 6.241 -0.439 -1.011 1.00 0.00 H new ATOM 0 HB THR A 21 7.151 -2.071 -3.117 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.397 -2.319 -2.417 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.878 -0.323 -3.419 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.259 0.360 -3.134 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.460 0.339 -1.820 1.00 0.00 H new ATOM 294 N CYS A 22 4.241 -1.300 -2.196 1.00 0.00 N ATOM 295 CA CYS A 22 2.983 -1.792 -2.742 1.00 0.00 C ATOM 296 C CYS A 22 2.913 -1.578 -4.249 1.00 0.00 C ATOM 297 O CYS A 22 2.369 -2.408 -4.977 1.00 0.00 O ATOM 298 CB CYS A 22 1.802 -1.098 -2.065 1.00 0.00 C ATOM 299 SG CYS A 22 1.927 0.719 -2.029 1.00 0.00 S ATOM 0 H CYS A 22 4.321 -0.284 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 22 2.932 -2.863 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.885 -1.378 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.716 -1.466 -1.043 1.00 0.00 H new ATOM 304 N TRP A 23 3.458 -0.459 -4.714 1.00 0.00 N ATOM 305 CA TRP A 23 3.442 -0.147 -6.137 1.00 0.00 C ATOM 306 C TRP A 23 4.717 -0.612 -6.819 1.00 0.00 C ATOM 307 O TRP A 23 4.700 -1.542 -7.625 1.00 0.00 O ATOM 308 CB TRP A 23 3.245 1.359 -6.359 1.00 0.00 C ATOM 309 CG TRP A 23 2.054 1.679 -7.211 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.067 0.818 -7.577 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.722 2.941 -7.804 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.140 1.460 -8.358 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.518 2.765 -8.510 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.322 4.202 -7.806 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.096 3.799 -9.209 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.712 5.229 -8.502 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.513 5.022 -9.193 1.00 0.00 C ATOM 0 H TRP A 23 3.913 0.242 -4.130 1.00 0.00 H new ATOM 0 HA TRP A 23 2.603 -0.682 -6.582 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.135 1.851 -5.393 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.139 1.771 -6.826 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.020 -0.223 -7.293 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.695 1.033 -8.760 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.246 4.372 -7.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.020 3.641 -9.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.169 6.208 -8.513 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.060 5.846 -9.724 1.00 0.00 H new ATOM 328 N LYS A 24 5.817 0.045 -6.497 1.00 0.00 N ATOM 329 CA LYS A 24 7.107 -0.293 -7.083 1.00 0.00 C ATOM 330 C LYS A 24 7.020 -0.329 -8.608 1.00 0.00 C ATOM 331 O LYS A 24 7.783 -1.035 -9.267 1.00 0.00 O ATOM 332 CB LYS A 24 7.585 -1.643 -6.552 1.00 0.00 C ATOM 333 CG LYS A 24 8.986 -2.018 -7.009 1.00 0.00 C ATOM 334 CD LYS A 24 8.962 -3.167 -8.004 1.00 0.00 C ATOM 335 CE LYS A 24 10.034 -3.003 -9.070 1.00 0.00 C ATOM 336 NZ LYS A 24 11.403 -3.195 -8.515 1.00 0.00 N ATOM 0 H LYS A 24 5.845 0.818 -5.832 1.00 0.00 H new ATOM 0 HA LYS A 24 7.825 0.477 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.561 -1.624 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.888 -2.417 -6.873 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.465 -1.151 -7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.589 -2.297 -6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.112 -4.109 -7.477 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.982 -3.219 -8.477 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.863 -3.722 -9.871 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.957 -2.010 -9.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.105 -3.075 -9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.576 -2.492 -7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.485 -4.152 -8.116 1.00 0.00 H new ATOM 350 N THR A 25 6.082 0.437 -9.162 1.00 0.00 N ATOM 351 CA THR A 25 5.896 0.490 -10.608 1.00 0.00 C ATOM 352 C THR A 25 7.164 0.970 -11.303 1.00 0.00 C ATOM 353 O THR A 25 8.164 1.283 -10.655 1.00 0.00 O ATOM 354 CB THR A 25 4.717 1.398 -10.968 1.00 0.00 C ATOM 355 OG1 THR A 25 4.464 1.360 -12.361 1.00 0.00 O ATOM 356 CG2 THR A 25 4.931 2.843 -10.582 1.00 0.00 C ATOM 0 H THR A 25 5.441 1.028 -8.632 1.00 0.00 H new ATOM 0 HA THR A 25 5.676 -0.520 -10.955 1.00 0.00 H new ATOM 0 HB THR A 25 3.872 1.010 -10.400 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.706 1.945 -12.572 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.057 3.429 -10.866 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.080 2.914 -9.505 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.810 3.231 -11.096 1.00 0.00 H new ATOM 364 N SER A 26 7.117 1.005 -12.627 1.00 0.00 N ATOM 365 CA SER A 26 8.261 1.422 -13.430 1.00 0.00 C ATOM 366 C SER A 26 8.635 2.886 -13.195 1.00 0.00 C ATOM 367 O SER A 26 9.756 3.295 -13.498 1.00 0.00 O ATOM 368 CB SER A 26 7.969 1.198 -14.915 1.00 0.00 C ATOM 369 OG SER A 26 7.907 -0.185 -15.219 1.00 0.00 O ATOM 0 H SER A 26 6.294 0.748 -13.172 1.00 0.00 H new ATOM 0 HA SER A 26 9.110 0.812 -13.121 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.025 1.674 -15.179 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.745 1.672 -15.517 1.00 0.00 H new ATOM 0 HG SER A 26 7.718 -0.302 -16.173 1.00 0.00 H new ATOM 375 N VAL A 27 7.704 3.679 -12.669 1.00 0.00 N ATOM 376 CA VAL A 27 7.978 5.094 -12.425 1.00 0.00 C ATOM 377 C VAL A 27 7.124 5.658 -11.291 1.00 0.00 C ATOM 378 O VAL A 27 6.563 6.748 -11.410 1.00 0.00 O ATOM 379 CB VAL A 27 7.736 5.938 -13.693 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.242 7.359 -13.492 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.399 5.296 -14.902 1.00 0.00 C ATOM 0 H VAL A 27 6.767 3.373 -12.407 1.00 0.00 H new ATOM 0 HA VAL A 27 9.028 5.154 -12.138 1.00 0.00 H new ATOM 0 HB VAL A 27 6.663 5.979 -13.878 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.063 7.940 -14.397 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.715 7.818 -12.656 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.311 7.338 -13.280 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.216 5.908 -15.785 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.473 5.219 -14.730 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.985 4.300 -15.058 1.00 0.00 H new ATOM 391 N SER A 28 7.032 4.922 -10.188 1.00 0.00 N ATOM 392 CA SER A 28 6.249 5.370 -9.038 1.00 0.00 C ATOM 393 C SER A 28 6.141 4.275 -7.981 1.00 0.00 C ATOM 394 O SER A 28 5.191 3.491 -7.978 1.00 0.00 O ATOM 395 CB SER A 28 4.850 5.807 -9.479 1.00 0.00 C ATOM 396 OG SER A 28 4.803 7.203 -9.716 1.00 0.00 O ATOM 0 H SER A 28 7.487 4.017 -10.065 1.00 0.00 H new ATOM 0 HA SER A 28 6.767 6.222 -8.597 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.567 5.271 -10.385 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.123 5.541 -8.711 1.00 0.00 H new ATOM 0 HG SER A 28 5.229 7.403 -10.576 1.00 0.00 H new ATOM 402 N SER A 29 7.116 4.228 -7.080 1.00 0.00 N ATOM 403 CA SER A 29 7.126 3.229 -6.018 1.00 0.00 C ATOM 404 C SER A 29 6.760 3.856 -4.676 1.00 0.00 C ATOM 405 O SER A 29 7.247 4.931 -4.328 1.00 0.00 O ATOM 406 CB SER A 29 8.503 2.572 -5.923 1.00 0.00 C ATOM 407 OG SER A 29 9.474 3.488 -5.447 1.00 0.00 O ATOM 0 H SER A 29 7.909 4.869 -7.064 1.00 0.00 H new ATOM 0 HA SER A 29 6.382 2.471 -6.261 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.453 1.711 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.800 2.199 -6.903 1.00 0.00 H new ATOM 0 HG SER A 29 10.345 3.043 -5.394 1.00 0.00 H new ATOM 413 N HIS A 30 5.897 3.175 -3.928 1.00 0.00 N ATOM 414 CA HIS A 30 5.463 3.664 -2.625 1.00 0.00 C ATOM 415 C HIS A 30 5.458 2.539 -1.597 1.00 0.00 C ATOM 416 O HIS A 30 5.374 1.363 -1.949 1.00 0.00 O ATOM 417 CB HIS A 30 4.066 4.278 -2.726 1.00 0.00 C ATOM 418 CG HIS A 30 3.912 5.227 -3.871 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.472 6.525 -3.722 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.143 5.060 -5.193 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.437 7.114 -4.904 1.00 0.00 C ATOM 422 NE2 HIS A 30 3.840 6.247 -5.813 1.00 0.00 N ATOM 0 H HIS A 30 5.485 2.283 -4.202 1.00 0.00 H new ATOM 0 HA HIS A 30 6.168 4.429 -2.300 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.333 3.478 -2.827 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.840 4.802 -1.797 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.500 4.160 -5.672 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.131 8.132 -5.094 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.914 6.429 -6.814 1.00 0.00 H new ATOM 431 N TYR A 31 5.544 2.910 -0.325 1.00 0.00 N ATOM 432 CA TYR A 31 5.546 1.935 0.758 1.00 0.00 C ATOM 433 C TYR A 31 4.255 2.020 1.563 1.00 0.00 C ATOM 434 O TYR A 31 3.545 3.025 1.510 1.00 0.00 O ATOM 435 CB TYR A 31 6.750 2.161 1.672 1.00 0.00 C ATOM 436 CG TYR A 31 8.036 1.580 1.131 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.394 0.267 1.404 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.890 2.344 0.347 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.568 -0.270 0.912 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.066 1.815 -0.150 1.00 0.00 C ATOM 441 CZ TYR A 31 10.400 0.508 0.135 1.00 0.00 C ATOM 442 OH TYR A 31 11.570 -0.023 -0.358 1.00 0.00 O ATOM 0 H TYR A 31 5.613 3.880 -0.018 1.00 0.00 H new ATOM 0 HA TYR A 31 5.615 0.939 0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.882 3.232 1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.543 1.720 2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.744 -0.345 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.631 3.368 0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.833 -1.293 1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.720 2.422 -0.758 1.00 0.00 H new ATOM 0 HH TYR A 31 12.040 0.655 -0.886 1.00 0.00 H new ATOM 452 N CYS A 32 3.954 0.962 2.308 1.00 0.00 N ATOM 453 CA CYS A 32 2.748 0.924 3.121 1.00 0.00 C ATOM 454 C CYS A 32 3.033 1.412 4.535 1.00 0.00 C ATOM 455 O CYS A 32 4.131 1.227 5.058 1.00 0.00 O ATOM 456 CB CYS A 32 2.180 -0.495 3.163 1.00 0.00 C ATOM 457 SG CYS A 32 1.527 -1.081 1.566 1.00 0.00 S ATOM 0 H CYS A 32 4.529 0.121 2.365 1.00 0.00 H new ATOM 0 HA CYS A 32 2.012 1.588 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.961 -1.178 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.383 -0.534 3.906 1.00 0.00 H new ATOM 462 N THR A 33 2.033 2.031 5.149 1.00 0.00 N ATOM 463 CA THR A 33 2.170 2.541 6.507 1.00 0.00 C ATOM 464 C THR A 33 1.344 1.704 7.478 1.00 0.00 C ATOM 465 O THR A 33 1.011 2.156 8.574 1.00 0.00 O ATOM 466 CB THR A 33 1.729 4.005 6.572 1.00 0.00 C ATOM 467 OG1 THR A 33 0.315 4.103 6.574 1.00 0.00 O ATOM 468 CG2 THR A 33 2.245 4.840 5.420 1.00 0.00 C ATOM 0 H THR A 33 1.118 2.192 4.728 1.00 0.00 H new ATOM 0 HA THR A 33 3.219 2.475 6.794 1.00 0.00 H new ATOM 0 HB THR A 33 2.154 4.393 7.498 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.053 5.046 6.618 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.895 5.866 5.529 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.335 4.826 5.420 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.877 4.429 4.480 1.00 0.00 H new ATOM 476 N GLY A 34 1.016 0.480 7.067 1.00 0.00 N ATOM 477 CA GLY A 34 0.229 -0.404 7.911 1.00 0.00 C ATOM 478 C GLY A 34 -0.984 0.282 8.513 1.00 0.00 C ATOM 479 O GLY A 34 -1.402 -0.046 9.624 1.00 0.00 O ATOM 0 H GLY A 34 1.281 0.085 6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.099 -1.262 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.859 -0.788 8.713 1.00 0.00 H new ATOM 483 N ARG A 35 -1.548 1.239 7.781 1.00 0.00 N ATOM 484 CA ARG A 35 -2.717 1.974 8.255 1.00 0.00 C ATOM 485 C ARG A 35 -3.859 1.903 7.246 1.00 0.00 C ATOM 486 O ARG A 35 -5.018 1.718 7.618 1.00 0.00 O ATOM 487 CB ARG A 35 -2.351 3.434 8.525 1.00 0.00 C ATOM 488 CG ARG A 35 -1.711 3.659 9.886 1.00 0.00 C ATOM 489 CD ARG A 35 -1.438 5.134 10.138 1.00 0.00 C ATOM 490 NE ARG A 35 -2.668 5.924 10.159 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.231 6.455 9.074 1.00 0.00 C ATOM 492 NH1 ARG A 35 -2.683 6.282 7.877 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.348 7.160 9.187 1.00 0.00 N ATOM 0 H ARG A 35 -1.215 1.523 6.860 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.051 1.510 9.183 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.666 3.778 7.750 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.250 4.045 8.450 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.366 3.271 10.666 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.777 3.100 9.947 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.917 5.249 11.089 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.774 5.517 9.363 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.123 6.078 11.059 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.825 5.739 7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.120 6.692 7.052 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.775 7.295 10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.780 7.567 8.358 1.00 0.00 H new ATOM 507 N SER A 36 -3.524 2.054 5.971 1.00 0.00 N ATOM 508 CA SER A 36 -4.522 2.009 4.907 1.00 0.00 C ATOM 509 C SER A 36 -3.975 1.285 3.681 1.00 0.00 C ATOM 510 O SER A 36 -2.766 1.103 3.545 1.00 0.00 O ATOM 511 CB SER A 36 -4.955 3.426 4.525 1.00 0.00 C ATOM 512 OG SER A 36 -6.263 3.430 3.980 1.00 0.00 O ATOM 0 H SER A 36 -2.569 2.209 5.647 1.00 0.00 H new ATOM 0 HA SER A 36 -5.388 1.459 5.277 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.922 4.069 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.254 3.841 3.800 1.00 0.00 H new ATOM 0 HG SER A 36 -6.517 4.347 3.746 1.00 0.00 H new ATOM 518 N CYS A 37 -4.873 0.872 2.791 1.00 0.00 N ATOM 519 CA CYS A 37 -4.474 0.168 1.578 1.00 0.00 C ATOM 520 C CYS A 37 -4.263 1.138 0.417 1.00 0.00 C ATOM 521 O CYS A 37 -4.069 0.719 -0.725 1.00 0.00 O ATOM 522 CB CYS A 37 -5.525 -0.878 1.202 1.00 0.00 C ATOM 523 SG CYS A 37 -5.748 -2.183 2.453 1.00 0.00 S ATOM 0 H CYS A 37 -5.879 1.012 2.887 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.526 -0.332 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.480 -0.377 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.242 -1.340 0.256 1.00 0.00 H new ATOM 528 N GLU A 38 -4.298 2.434 0.713 1.00 0.00 N ATOM 529 CA GLU A 38 -4.105 3.456 -0.310 1.00 0.00 C ATOM 530 C GLU A 38 -2.664 3.957 -0.311 1.00 0.00 C ATOM 531 O GLU A 38 -2.279 4.769 0.531 1.00 0.00 O ATOM 532 CB GLU A 38 -5.065 4.625 -0.080 1.00 0.00 C ATOM 533 CG GLU A 38 -6.423 4.435 -0.735 1.00 0.00 C ATOM 534 CD GLU A 38 -6.379 4.637 -2.237 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.680 5.759 -2.695 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.044 3.672 -2.956 1.00 0.00 O ATOM 0 H GLU A 38 -4.458 2.801 1.651 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.316 3.009 -1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.204 4.764 0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.610 5.538 -0.464 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.790 3.432 -0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.134 5.136 -0.298 1.00 0.00 H new ATOM 543 N CYS A 39 -1.872 3.467 -1.260 1.00 0.00 N ATOM 544 CA CYS A 39 -0.472 3.865 -1.369 1.00 0.00 C ATOM 545 C CYS A 39 -0.346 5.379 -1.536 1.00 0.00 C ATOM 546 O CYS A 39 -1.074 5.985 -2.322 1.00 0.00 O ATOM 547 CB CYS A 39 0.193 3.153 -2.550 1.00 0.00 C ATOM 548 SG CYS A 39 0.052 1.338 -2.499 1.00 0.00 S ATOM 0 H CYS A 39 -2.175 2.794 -1.964 1.00 0.00 H new ATOM 0 HA CYS A 39 0.034 3.576 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.252 3.515 -3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.248 3.424 -2.576 1.00 0.00 H new ATOM 553 N PRO A 40 0.585 6.013 -0.800 1.00 0.00 N ATOM 554 CA PRO A 40 0.798 7.462 -0.879 1.00 0.00 C ATOM 555 C PRO A 40 1.007 7.938 -2.311 1.00 0.00 C ATOM 556 O PRO A 40 1.007 7.139 -3.248 1.00 0.00 O ATOM 557 CB PRO A 40 2.067 7.683 -0.052 1.00 0.00 C ATOM 558 CG PRO A 40 2.106 6.536 0.896 1.00 0.00 C ATOM 559 CD PRO A 40 1.502 5.372 0.162 1.00 0.00 C ATOM 0 HA PRO A 40 -0.065 8.020 -0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.954 7.703 -0.686 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.033 8.634 0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.129 6.317 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.544 6.760 1.803 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.263 4.777 -0.343 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.971 4.702 0.838 1.00 0.00 H new ATOM 567 N SER A 41 1.185 9.244 -2.475 1.00 0.00 N ATOM 568 CA SER A 41 1.396 9.827 -3.795 1.00 0.00 C ATOM 569 C SER A 41 2.834 10.312 -3.953 1.00 0.00 C ATOM 570 O SER A 41 3.102 11.263 -4.688 1.00 0.00 O ATOM 571 CB SER A 41 0.425 10.986 -4.026 1.00 0.00 C ATOM 572 OG SER A 41 0.348 11.822 -2.885 1.00 0.00 O ATOM 0 H SER A 41 1.187 9.919 -1.710 1.00 0.00 H new ATOM 0 HA SER A 41 1.209 9.053 -4.540 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.749 11.570 -4.887 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.565 10.594 -4.261 1.00 0.00 H new ATOM 0 HG SER A 41 -0.278 12.556 -3.059 1.00 0.00 H new ATOM 578 N TYR A 42 3.756 9.651 -3.260 1.00 0.00 N ATOM 579 CA TYR A 42 5.167 10.011 -3.326 1.00 0.00 C ATOM 580 C TYR A 42 6.041 8.867 -2.814 1.00 0.00 C ATOM 581 O TYR A 42 5.665 8.160 -1.879 1.00 0.00 O ATOM 582 CB TYR A 42 5.430 11.281 -2.512 1.00 0.00 C ATOM 583 CG TYR A 42 5.302 11.086 -1.017 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.318 10.483 -0.287 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.165 11.505 -0.337 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.206 10.303 1.078 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.046 11.329 1.028 1.00 0.00 C ATOM 588 CZ TYR A 42 5.068 10.727 1.731 1.00 0.00 C ATOM 589 OH TYR A 42 4.953 10.550 3.090 1.00 0.00 O ATOM 0 H TYR A 42 3.551 8.863 -2.646 1.00 0.00 H new ATOM 0 HA TYR A 42 5.423 10.201 -4.368 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.433 11.644 -2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.732 12.056 -2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.211 10.149 -0.795 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.362 11.976 -0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.006 9.833 1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.156 11.661 1.542 1.00 0.00 H new ATOM 0 HH TYR A 42 4.092 10.905 3.394 1.00 0.00 H new ATOM 599 N PRO A 43 7.224 8.670 -3.421 1.00 0.00 N ATOM 600 CA PRO A 43 8.148 7.605 -3.019 1.00 0.00 C ATOM 601 C PRO A 43 8.847 7.911 -1.699 1.00 0.00 C ATOM 602 O PRO A 43 9.655 8.836 -1.613 1.00 0.00 O ATOM 603 CB PRO A 43 9.159 7.568 -4.165 1.00 0.00 C ATOM 604 CG PRO A 43 9.161 8.956 -4.705 1.00 0.00 C ATOM 605 CD PRO A 43 7.754 9.466 -4.545 1.00 0.00 C ATOM 0 HA PRO A 43 7.634 6.658 -2.853 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.149 7.278 -3.812 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.868 6.846 -4.928 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.868 9.584 -4.163 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.463 8.967 -5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.737 10.533 -4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.168 9.319 -5.452 1.00 0.00 H new