USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 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+ 165:sc= 0 (180deg=-0.227) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.211) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.701! USER MOD Single : A 18 THR OG1 : rot -60:sc= -2.03! USER MOD Single : A 20 THR OG1 : rot 141:sc= -0.426! USER MOD Single : A 25 SER OG : rot 180:sc= -0.292 USER MOD Single : A 27 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.012) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 130:sc= 0.048 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0656) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.582 -2.971 7.660 1.00 0.00 N ATOM 2 CA ALA A 1 4.476 -1.791 7.484 1.00 0.00 C ATOM 3 C ALA A 1 3.800 -0.772 6.564 1.00 0.00 C ATOM 4 O ALA A 1 3.481 -1.064 5.429 1.00 0.00 O ATOM 5 CB ALA A 1 5.799 -2.242 6.862 1.00 0.00 C ATOM 0 H1 ALA A 1 4.125 -3.761 8.064 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.802 -2.723 8.302 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.194 -3.253 6.737 1.00 0.00 H new ATOM 0 HA ALA A 1 4.669 -1.333 8.454 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.453 -1.380 6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.280 -2.968 7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.607 -2.700 5.892 1.00 0.00 H new ATOM 13 N ALA A 2 3.579 0.421 7.045 1.00 0.00 N ATOM 14 CA ALA A 2 2.924 1.457 6.197 1.00 0.00 C ATOM 15 C ALA A 2 3.538 1.428 4.795 1.00 0.00 C ATOM 16 O ALA A 2 4.565 0.820 4.569 1.00 0.00 O ATOM 17 CB ALA A 2 3.140 2.838 6.820 1.00 0.00 C ATOM 0 H ALA A 2 3.824 0.723 7.988 1.00 0.00 H new ATOM 0 HA ALA A 2 1.855 1.252 6.131 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.661 3.596 6.200 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.705 2.859 7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.208 3.045 6.885 1.00 0.00 H new ATOM 23 N CYS A 3 2.918 2.081 3.850 1.00 0.00 N ATOM 24 CA CYS A 3 3.468 2.086 2.466 1.00 0.00 C ATOM 25 C CYS A 3 2.641 3.030 1.590 1.00 0.00 C ATOM 26 O CYS A 3 3.173 3.854 0.874 1.00 0.00 O ATOM 27 CB CYS A 3 3.409 0.669 1.891 1.00 0.00 C ATOM 28 SG CYS A 3 3.798 0.715 0.121 1.00 0.00 S ATOM 0 H CYS A 3 2.055 2.610 3.977 1.00 0.00 H new ATOM 0 HA CYS A 3 4.503 2.427 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.116 0.024 2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.417 0.244 2.045 1.00 0.00 H new ATOM 33 N LYS A 4 1.342 2.913 1.638 1.00 0.00 N ATOM 34 CA LYS A 4 0.484 3.802 0.805 1.00 0.00 C ATOM 35 C LYS A 4 0.622 3.407 -0.667 1.00 0.00 C ATOM 36 O LYS A 4 1.694 3.070 -1.131 1.00 0.00 O ATOM 37 CB LYS A 4 0.926 5.256 0.985 1.00 0.00 C ATOM 38 CG LYS A 4 -0.213 6.063 1.612 1.00 0.00 C ATOM 39 CD LYS A 4 0.343 6.946 2.730 1.00 0.00 C ATOM 40 CE LYS A 4 1.449 7.844 2.172 1.00 0.00 C ATOM 41 NZ LYS A 4 2.617 7.827 3.096 1.00 0.00 N ATOM 0 H LYS A 4 0.839 2.241 2.217 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.556 3.698 1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.811 5.302 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.202 5.685 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.697 6.679 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.974 5.391 2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.454 7.555 3.156 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.736 6.326 3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.749 7.497 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.080 8.863 2.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.436 8.265 2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.385 8.360 3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.847 6.844 3.347 1.00 0.00 H new ATOM 55 N CYS A 5 -0.452 3.443 -1.404 1.00 0.00 N ATOM 56 CA CYS A 5 -0.380 3.067 -2.844 1.00 0.00 C ATOM 57 C CYS A 5 -0.377 4.333 -3.703 1.00 0.00 C ATOM 58 O CYS A 5 -0.563 5.429 -3.211 1.00 0.00 O ATOM 59 CB CYS A 5 -1.591 2.207 -3.208 1.00 0.00 C ATOM 60 SG CYS A 5 -1.923 1.035 -1.863 1.00 0.00 S ATOM 0 H CYS A 5 -1.377 3.716 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 5 0.534 2.502 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.462 2.839 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.403 1.668 -4.137 1.00 0.00 H new ATOM 65 N ASP A 6 -0.169 4.193 -4.984 1.00 0.00 N ATOM 66 CA ASP A 6 -0.154 5.388 -5.871 1.00 0.00 C ATOM 67 C ASP A 6 -1.561 5.987 -5.942 1.00 0.00 C ATOM 68 O ASP A 6 -1.749 7.109 -6.365 1.00 0.00 O ATOM 69 CB ASP A 6 0.296 4.978 -7.274 1.00 0.00 C ATOM 70 CG ASP A 6 1.590 5.712 -7.631 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.410 5.891 -6.746 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.738 6.085 -8.784 1.00 0.00 O ATOM 0 H ASP A 6 -0.009 3.302 -5.454 1.00 0.00 H new ATOM 0 HA ASP A 6 0.538 6.129 -5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.453 3.900 -7.316 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.481 5.215 -8.000 1.00 0.00 H new ATOM 77 N ASP A 7 -2.552 5.244 -5.529 1.00 0.00 N ATOM 78 CA ASP A 7 -3.946 5.770 -5.572 1.00 0.00 C ATOM 79 C ASP A 7 -4.189 6.670 -4.358 1.00 0.00 C ATOM 80 O ASP A 7 -5.126 7.442 -4.324 1.00 0.00 O ATOM 81 CB ASP A 7 -4.933 4.602 -5.547 1.00 0.00 C ATOM 82 CG ASP A 7 -4.553 3.635 -4.424 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.728 3.999 -3.272 1.00 0.00 O ATOM 84 OD2 ASP A 7 -4.095 2.549 -4.734 1.00 0.00 O ATOM 0 H ASP A 7 -2.456 4.296 -5.164 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.089 6.346 -6.486 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.947 4.972 -5.395 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.924 4.084 -6.506 1.00 0.00 H new ATOM 89 N GLU A 8 -3.352 6.576 -3.360 1.00 0.00 N ATOM 90 CA GLU A 8 -3.537 7.426 -2.150 1.00 0.00 C ATOM 91 C GLU A 8 -2.228 8.150 -1.830 1.00 0.00 C ATOM 92 O GLU A 8 -1.903 8.386 -0.683 1.00 0.00 O ATOM 93 CB GLU A 8 -3.938 6.546 -0.966 1.00 0.00 C ATOM 94 CG GLU A 8 -5.198 5.753 -1.320 1.00 0.00 C ATOM 95 CD GLU A 8 -6.336 6.156 -0.380 1.00 0.00 C ATOM 96 OE1 GLU A 8 -6.244 7.222 0.207 1.00 0.00 O ATOM 97 OE2 GLU A 8 -7.279 5.392 -0.263 1.00 0.00 O ATOM 0 H GLU A 8 -2.549 5.948 -3.331 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.320 8.160 -2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.125 5.864 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.120 7.163 -0.086 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.482 5.944 -2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.003 4.684 -1.235 1.00 0.00 H new ATOM 104 N GLY A 9 -1.473 8.504 -2.834 1.00 0.00 N ATOM 105 CA GLY A 9 -0.186 9.212 -2.585 1.00 0.00 C ATOM 106 C GLY A 9 -0.469 10.666 -2.198 1.00 0.00 C ATOM 107 O GLY A 9 -0.642 10.974 -1.035 1.00 0.00 O ATOM 0 H GLY A 9 -1.692 8.333 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.367 8.714 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.439 9.177 -3.477 1.00 0.00 H new ATOM 111 N PRO A 10 -0.507 11.518 -3.190 1.00 0.00 N ATOM 112 CA PRO A 10 -0.769 12.969 -2.991 1.00 0.00 C ATOM 113 C PRO A 10 -2.270 13.230 -2.834 1.00 0.00 C ATOM 114 O PRO A 10 -2.889 13.869 -3.661 1.00 0.00 O ATOM 115 CB PRO A 10 -0.237 13.574 -4.287 1.00 0.00 C ATOM 116 CG PRO A 10 -0.264 12.469 -5.347 1.00 0.00 C ATOM 117 CD PRO A 10 -0.292 11.122 -4.612 1.00 0.00 C ATOM 0 HA PRO A 10 -0.306 13.384 -2.096 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.851 14.420 -4.597 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.777 13.950 -4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.140 12.574 -5.987 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.612 12.535 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.093 10.480 -4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.641 10.573 -4.741 1.00 0.00 H new ATOM 125 N ASP A 11 -2.859 12.740 -1.778 1.00 0.00 N ATOM 126 CA ASP A 11 -4.318 12.960 -1.569 1.00 0.00 C ATOM 127 C ASP A 11 -4.540 14.324 -0.913 1.00 0.00 C ATOM 128 O ASP A 11 -4.489 14.458 0.294 1.00 0.00 O ATOM 129 CB ASP A 11 -4.875 11.860 -0.662 1.00 0.00 C ATOM 130 CG ASP A 11 -5.331 10.676 -1.516 1.00 0.00 C ATOM 131 OD1 ASP A 11 -4.662 10.382 -2.492 1.00 0.00 O ATOM 132 OD2 ASP A 11 -6.344 10.084 -1.178 1.00 0.00 O ATOM 0 H ASP A 11 -2.393 12.197 -1.051 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.831 12.932 -2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.112 11.538 0.047 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.711 12.244 -0.078 1.00 0.00 H new ATOM 137 N ILE A 12 -4.784 15.337 -1.697 1.00 0.00 N ATOM 138 CA ILE A 12 -5.008 16.691 -1.118 1.00 0.00 C ATOM 139 C ILE A 12 -3.863 17.037 -0.163 1.00 0.00 C ATOM 140 O ILE A 12 -2.857 17.590 -0.561 1.00 0.00 O ATOM 141 CB ILE A 12 -6.331 16.705 -0.368 1.00 0.00 C ATOM 142 CG1 ILE A 12 -7.486 16.738 -1.371 1.00 0.00 C ATOM 143 CG2 ILE A 12 -6.408 17.936 0.539 1.00 0.00 C ATOM 144 CD1 ILE A 12 -7.365 17.985 -2.248 1.00 0.00 C ATOM 0 H ILE A 12 -4.838 15.286 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.039 17.431 -1.918 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.402 15.806 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.469 15.842 -1.991 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.440 16.743 -0.843 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.359 17.937 1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.589 17.910 1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.330 18.839 -0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.188 18.009 -2.963 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.403 18.876 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.418 17.961 -2.786 1.00 0.00 H new ATOM 156 N ARG A 13 -4.008 16.718 1.093 1.00 0.00 N ATOM 157 CA ARG A 13 -2.929 17.029 2.071 1.00 0.00 C ATOM 158 C ARG A 13 -1.863 15.933 2.021 1.00 0.00 C ATOM 159 O ARG A 13 -0.740 16.164 1.621 1.00 0.00 O ATOM 160 CB ARG A 13 -3.522 17.101 3.480 1.00 0.00 C ATOM 161 CG ARG A 13 -4.354 18.377 3.620 1.00 0.00 C ATOM 162 CD ARG A 13 -3.445 19.599 3.469 1.00 0.00 C ATOM 163 NE ARG A 13 -2.307 19.492 4.425 1.00 0.00 N ATOM 164 CZ ARG A 13 -2.383 20.063 5.596 1.00 0.00 C ATOM 165 NH1 ARG A 13 -3.245 19.632 6.476 1.00 0.00 N ATOM 166 NH2 ARG A 13 -1.596 21.062 5.887 1.00 0.00 N ATOM 0 H ARG A 13 -4.828 16.255 1.485 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.476 17.988 1.819 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.144 16.226 3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.724 17.091 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.138 18.398 2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.849 18.396 4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.071 19.663 2.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.010 20.512 3.660 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.469 18.973 4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.858 18.850 6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.305 20.078 7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.921 21.397 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.655 21.508 6.802 1.00 0.00 H new ATOM 180 N THR A 14 -2.205 14.740 2.426 1.00 0.00 N ATOM 181 CA THR A 14 -1.210 13.631 2.401 1.00 0.00 C ATOM 182 C THR A 14 -1.931 12.305 2.152 1.00 0.00 C ATOM 183 O THR A 14 -2.131 11.899 1.024 1.00 0.00 O ATOM 184 CB THR A 14 -0.475 13.570 3.744 1.00 0.00 C ATOM 185 OG1 THR A 14 -0.067 12.233 3.998 1.00 0.00 O ATOM 186 CG2 THR A 14 -1.403 14.044 4.865 1.00 0.00 C ATOM 0 H THR A 14 -3.130 14.486 2.773 1.00 0.00 H new ATOM 0 HA THR A 14 -0.489 13.808 1.603 1.00 0.00 H new ATOM 0 HB THR A 14 0.400 14.218 3.706 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.405 12.192 4.856 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.875 13.999 5.818 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.713 15.071 4.671 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.282 13.401 4.906 1.00 0.00 H new ATOM 194 N ALA A 15 -2.322 11.623 3.194 1.00 0.00 N ATOM 195 CA ALA A 15 -3.029 10.324 3.013 1.00 0.00 C ATOM 196 C ALA A 15 -3.075 9.577 4.349 1.00 0.00 C ATOM 197 O ALA A 15 -2.179 9.703 5.160 1.00 0.00 O ATOM 198 CB ALA A 15 -2.282 9.477 1.981 1.00 0.00 C ATOM 0 H ALA A 15 -2.182 11.910 4.163 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.045 10.509 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.799 8.526 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.249 10.008 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.266 9.292 2.329 1.00 0.00 H new ATOM 204 N PRO A 16 -4.125 8.818 4.535 1.00 0.00 N ATOM 205 CA PRO A 16 -4.331 8.022 5.777 1.00 0.00 C ATOM 206 C PRO A 16 -3.543 6.718 5.724 1.00 0.00 C ATOM 207 O PRO A 16 -3.727 5.834 6.537 1.00 0.00 O ATOM 208 CB PRO A 16 -5.828 7.753 5.743 1.00 0.00 C ATOM 209 CG PRO A 16 -6.277 7.862 4.283 1.00 0.00 C ATOM 210 CD PRO A 16 -5.217 8.677 3.530 1.00 0.00 C ATOM 0 HA PRO A 16 -3.997 8.528 6.683 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.050 6.762 6.140 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.362 8.472 6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.384 6.872 3.841 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.251 8.347 4.217 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.875 8.162 2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.602 9.646 3.214 1.00 0.00 H new ATOM 218 N LEU A 17 -2.666 6.591 4.775 1.00 0.00 N ATOM 219 CA LEU A 17 -1.866 5.347 4.668 1.00 0.00 C ATOM 220 C LEU A 17 -2.789 4.169 4.349 1.00 0.00 C ATOM 221 O LEU A 17 -3.107 3.367 5.205 1.00 0.00 O ATOM 222 CB LEU A 17 -1.142 5.087 5.991 1.00 0.00 C ATOM 223 CG LEU A 17 0.297 5.597 5.894 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.289 7.111 5.676 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.040 5.273 7.192 1.00 0.00 C ATOM 0 H LEU A 17 -2.468 7.297 4.066 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.132 5.458 3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.662 5.588 6.807 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.147 4.021 6.217 1.00 0.00 H new ATOM 0 HG LEU A 17 0.799 5.113 5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.314 7.474 5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.241 7.343 4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.212 7.597 6.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.066 5.636 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.538 5.758 8.029 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.046 4.194 7.348 1.00 0.00 H new ATOM 237 N THR A 18 -3.222 4.057 3.123 1.00 0.00 N ATOM 238 CA THR A 18 -4.123 2.931 2.751 1.00 0.00 C ATOM 239 C THR A 18 -3.295 1.790 2.157 1.00 0.00 C ATOM 240 O THR A 18 -3.822 0.870 1.566 1.00 0.00 O ATOM 241 CB THR A 18 -5.142 3.414 1.716 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.519 3.494 0.442 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.666 4.793 2.119 1.00 0.00 C ATOM 0 H THR A 18 -2.990 4.697 2.363 1.00 0.00 H new ATOM 0 HA THR A 18 -4.647 2.576 3.639 1.00 0.00 H new ATOM 0 HB THR A 18 -5.974 2.712 1.669 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.771 4.126 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.392 5.136 1.382 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.144 4.729 3.096 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.836 5.498 2.167 1.00 0.00 H new ATOM 251 N GLY A 19 -2.000 1.842 2.309 1.00 0.00 N ATOM 252 CA GLY A 19 -1.140 0.759 1.753 1.00 0.00 C ATOM 253 C GLY A 19 -0.557 -0.069 2.898 1.00 0.00 C ATOM 254 O GLY A 19 -0.343 0.425 3.988 1.00 0.00 O ATOM 0 H GLY A 19 -1.500 2.587 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.724 0.121 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.336 1.189 1.155 1.00 0.00 H new ATOM 258 N THR A 20 -0.298 -1.327 2.664 1.00 0.00 N ATOM 259 CA THR A 20 0.270 -2.183 3.742 1.00 0.00 C ATOM 260 C THR A 20 1.319 -3.124 3.148 1.00 0.00 C ATOM 261 O THR A 20 1.122 -3.707 2.100 1.00 0.00 O ATOM 262 CB THR A 20 -0.851 -3.006 4.383 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.070 -2.280 4.306 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.511 -3.280 5.849 1.00 0.00 C ATOM 0 H THR A 20 -0.455 -1.798 1.773 1.00 0.00 H new ATOM 0 HA THR A 20 0.736 -1.552 4.499 1.00 0.00 H new ATOM 0 HB THR A 20 -0.956 -3.953 3.854 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.805 -2.896 4.104 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.309 -3.866 6.304 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.425 -3.835 5.908 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.406 -2.334 6.381 1.00 0.00 H new ATOM 272 N VAL A 21 2.434 -3.277 3.809 1.00 0.00 N ATOM 273 CA VAL A 21 3.496 -4.179 3.282 1.00 0.00 C ATOM 274 C VAL A 21 3.003 -5.627 3.325 1.00 0.00 C ATOM 275 O VAL A 21 2.342 -6.041 4.257 1.00 0.00 O ATOM 276 CB VAL A 21 4.754 -4.039 4.141 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.724 -5.178 3.824 1.00 0.00 C ATOM 278 CG2 VAL A 21 5.428 -2.700 3.838 1.00 0.00 C ATOM 0 H VAL A 21 2.655 -2.816 4.692 1.00 0.00 H new ATOM 0 HA VAL A 21 3.728 -3.907 2.252 1.00 0.00 H new ATOM 0 HB VAL A 21 4.479 -4.082 5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.619 -5.075 4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.245 -6.134 4.038 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.000 -5.138 2.770 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.325 -2.598 4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.701 -2.660 2.783 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.739 -1.886 4.065 1.00 0.00 H new ATOM 288 N ASP A 22 3.321 -6.401 2.324 1.00 0.00 N ATOM 289 CA ASP A 22 2.872 -7.822 2.306 1.00 0.00 C ATOM 290 C ASP A 22 4.013 -8.709 1.805 1.00 0.00 C ATOM 291 O ASP A 22 4.004 -9.172 0.682 1.00 0.00 O ATOM 292 CB ASP A 22 1.667 -7.965 1.375 1.00 0.00 C ATOM 293 CG ASP A 22 0.479 -8.529 2.156 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.584 -9.650 2.626 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.513 -7.830 2.272 1.00 0.00 O ATOM 0 H ASP A 22 3.873 -6.111 1.517 1.00 0.00 H new ATOM 0 HA ASP A 22 2.589 -8.127 3.313 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.408 -6.996 0.948 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.914 -8.624 0.543 1.00 0.00 H new ATOM 300 N LEU A 23 4.997 -8.948 2.629 1.00 0.00 N ATOM 301 CA LEU A 23 6.138 -9.804 2.199 1.00 0.00 C ATOM 302 C LEU A 23 5.604 -11.032 1.457 1.00 0.00 C ATOM 303 O LEU A 23 5.104 -11.962 2.056 1.00 0.00 O ATOM 304 CB LEU A 23 6.929 -10.256 3.429 1.00 0.00 C ATOM 305 CG LEU A 23 8.228 -9.453 3.523 1.00 0.00 C ATOM 306 CD1 LEU A 23 7.913 -7.959 3.435 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.912 -9.750 4.860 1.00 0.00 C ATOM 0 H LEU A 23 5.060 -8.587 3.581 1.00 0.00 H new ATOM 0 HA LEU A 23 6.790 -9.234 1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.334 -10.112 4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.151 -11.321 3.361 1.00 0.00 H new ATOM 0 HG LEU A 23 8.889 -9.733 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.839 -7.387 3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.423 -7.746 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.253 -7.677 4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.838 -9.179 4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.249 -9.468 5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.136 -10.815 4.925 1.00 0.00 H new ATOM 319 N GLY A 24 5.707 -11.040 0.156 1.00 0.00 N ATOM 320 CA GLY A 24 5.207 -12.207 -0.623 1.00 0.00 C ATOM 321 C GLY A 24 4.175 -11.733 -1.648 1.00 0.00 C ATOM 322 O GLY A 24 4.359 -11.877 -2.841 1.00 0.00 O ATOM 0 H GLY A 24 6.116 -10.289 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.036 -12.702 -1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.759 -12.940 0.048 1.00 0.00 H new ATOM 326 N SER A 25 3.089 -11.168 -1.194 1.00 0.00 N ATOM 327 CA SER A 25 2.048 -10.686 -2.143 1.00 0.00 C ATOM 328 C SER A 25 0.742 -10.439 -1.384 1.00 0.00 C ATOM 329 O SER A 25 0.559 -10.904 -0.277 1.00 0.00 O ATOM 330 CB SER A 25 1.816 -11.741 -3.225 1.00 0.00 C ATOM 331 OG SER A 25 0.535 -11.541 -3.809 1.00 0.00 O ATOM 0 H SER A 25 2.879 -11.020 -0.207 1.00 0.00 H new ATOM 0 HA SER A 25 2.381 -9.757 -2.607 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.591 -11.672 -3.988 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.880 -12.740 -2.795 1.00 0.00 H new ATOM 0 HG SER A 25 0.384 -12.215 -4.504 1.00 0.00 H new ATOM 337 N CYS A 26 -0.168 -9.711 -1.972 1.00 0.00 N ATOM 338 CA CYS A 26 -1.460 -9.435 -1.283 1.00 0.00 C ATOM 339 C CYS A 26 -2.113 -10.758 -0.877 1.00 0.00 C ATOM 340 O CYS A 26 -2.536 -11.534 -1.711 1.00 0.00 O ATOM 341 CB CYS A 26 -2.391 -8.676 -2.230 1.00 0.00 C ATOM 342 SG CYS A 26 -1.486 -7.308 -3.001 1.00 0.00 S ATOM 0 H CYS A 26 -0.072 -9.296 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.277 -8.832 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.775 -9.349 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.252 -8.293 -1.681 1.00 0.00 H new ATOM 347 N ASN A 27 -2.200 -11.021 0.398 1.00 0.00 N ATOM 348 CA ASN A 27 -2.825 -12.293 0.856 1.00 0.00 C ATOM 349 C ASN A 27 -4.326 -12.259 0.561 1.00 0.00 C ATOM 350 O ASN A 27 -4.875 -11.235 0.206 1.00 0.00 O ATOM 351 CB ASN A 27 -2.605 -12.456 2.361 1.00 0.00 C ATOM 352 CG ASN A 27 -1.471 -13.455 2.606 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.494 -13.135 3.254 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.561 -14.659 2.112 1.00 0.00 N ATOM 0 H ASN A 27 -1.865 -10.409 1.142 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.370 -13.132 0.329 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.359 -11.494 2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.521 -12.805 2.837 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.811 -15.332 2.270 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.381 -14.927 1.568 1.00 0.00 H new ATOM 361 N ALA A 28 -4.994 -13.370 0.705 1.00 0.00 N ATOM 362 CA ALA A 28 -6.459 -13.401 0.432 1.00 0.00 C ATOM 363 C ALA A 28 -7.137 -12.240 1.162 1.00 0.00 C ATOM 364 O ALA A 28 -7.000 -12.081 2.359 1.00 0.00 O ATOM 365 CB ALA A 28 -7.043 -14.726 0.928 1.00 0.00 C ATOM 0 H ALA A 28 -4.589 -14.258 1.000 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.631 -13.307 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.114 -14.749 0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.560 -15.554 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.872 -14.820 2.000 1.00 0.00 H new ATOM 371 N GLY A 29 -7.868 -11.426 0.450 1.00 0.00 N ATOM 372 CA GLY A 29 -8.554 -10.275 1.104 1.00 0.00 C ATOM 373 C GLY A 29 -7.774 -8.989 0.830 1.00 0.00 C ATOM 374 O GLY A 29 -8.063 -7.946 1.382 1.00 0.00 O ATOM 0 H GLY A 29 -8.020 -11.508 -0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.572 -10.182 0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.628 -10.445 2.178 1.00 0.00 H new ATOM 378 N TRP A 30 -6.785 -9.052 -0.021 1.00 0.00 N ATOM 379 CA TRP A 30 -5.988 -7.831 -0.328 1.00 0.00 C ATOM 380 C TRP A 30 -5.919 -7.636 -1.844 1.00 0.00 C ATOM 381 O TRP A 30 -6.192 -8.539 -2.610 1.00 0.00 O ATOM 382 CB TRP A 30 -4.572 -7.991 0.229 1.00 0.00 C ATOM 383 CG TRP A 30 -4.587 -7.752 1.705 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.061 -8.620 2.628 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.116 -6.587 2.443 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.910 -8.062 3.885 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.332 -6.810 3.823 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.527 -5.371 2.052 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -3.978 -5.861 4.782 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.169 -4.412 3.015 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.394 -4.657 4.377 1.00 0.00 C ATOM 0 H TRP A 30 -6.495 -9.896 -0.516 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.463 -6.963 0.130 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.197 -8.992 0.016 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.897 -7.287 -0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.487 -9.590 2.418 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.191 -8.520 4.752 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.349 -5.173 1.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.154 -6.055 5.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.718 -3.481 2.704 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.116 -3.916 5.113 1.00 0.00 H new ATOM 402 N GLU A 31 -5.552 -6.462 -2.284 1.00 0.00 N ATOM 403 CA GLU A 31 -5.463 -6.209 -3.750 1.00 0.00 C ATOM 404 C GLU A 31 -4.263 -5.306 -4.037 1.00 0.00 C ATOM 405 O GLU A 31 -4.254 -4.142 -3.687 1.00 0.00 O ATOM 406 CB GLU A 31 -6.745 -5.523 -4.228 1.00 0.00 C ATOM 407 CG GLU A 31 -6.646 -5.242 -5.728 1.00 0.00 C ATOM 408 CD GLU A 31 -6.397 -6.554 -6.478 1.00 0.00 C ATOM 409 OE1 GLU A 31 -6.924 -7.567 -6.050 1.00 0.00 O ATOM 410 OE2 GLU A 31 -5.684 -6.521 -7.467 1.00 0.00 O ATOM 0 H GLU A 31 -5.310 -5.668 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.341 -7.155 -4.277 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.607 -6.157 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.897 -4.592 -3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.565 -4.777 -6.083 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.836 -4.539 -5.924 1.00 0.00 H new ATOM 417 N LYS A 32 -3.249 -5.832 -4.668 1.00 0.00 N ATOM 418 CA LYS A 32 -2.048 -5.004 -4.976 1.00 0.00 C ATOM 419 C LYS A 32 -2.490 -3.628 -5.477 1.00 0.00 C ATOM 420 O LYS A 32 -3.386 -3.511 -6.288 1.00 0.00 O ATOM 421 CB LYS A 32 -1.214 -5.696 -6.056 1.00 0.00 C ATOM 422 CG LYS A 32 0.272 -5.446 -5.793 1.00 0.00 C ATOM 423 CD LYS A 32 1.006 -6.784 -5.691 1.00 0.00 C ATOM 424 CE LYS A 32 1.900 -6.971 -6.917 1.00 0.00 C ATOM 425 NZ LYS A 32 1.791 -8.376 -7.403 1.00 0.00 N ATOM 0 H LYS A 32 -3.200 -6.801 -4.984 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.448 -4.886 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.419 -6.767 -6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.489 -5.317 -7.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.698 -4.846 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.398 -4.879 -4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.607 -6.813 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.287 -7.601 -5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.604 -6.279 -7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.935 -6.742 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.399 -8.503 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.094 -9.028 -6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.804 -8.579 -7.660 1.00 0.00 H new ATOM 439 N CYS A 33 -1.869 -2.584 -4.997 1.00 0.00 N ATOM 440 CA CYS A 33 -2.258 -1.217 -5.445 1.00 0.00 C ATOM 441 C CYS A 33 -1.012 -0.448 -5.892 1.00 0.00 C ATOM 442 O CYS A 33 -1.095 0.676 -6.345 1.00 0.00 O ATOM 443 CB CYS A 33 -2.928 -0.473 -4.288 1.00 0.00 C ATOM 444 SG CYS A 33 -2.005 -0.778 -2.761 1.00 0.00 S ATOM 0 H CYS A 33 -1.111 -2.619 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.954 -1.295 -6.280 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.960 0.596 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.959 -0.807 -4.175 1.00 0.00 H new ATOM 449 N ALA A 34 0.144 -1.043 -5.768 1.00 0.00 N ATOM 450 CA ALA A 34 1.390 -0.342 -6.186 1.00 0.00 C ATOM 451 C ALA A 34 2.325 -1.332 -6.880 1.00 0.00 C ATOM 452 O ALA A 34 2.754 -2.306 -6.295 1.00 0.00 O ATOM 453 CB ALA A 34 2.089 0.232 -4.951 1.00 0.00 C ATOM 0 H ALA A 34 0.278 -1.983 -5.396 1.00 0.00 H new ATOM 0 HA ALA A 34 1.138 0.465 -6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.001 0.745 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.425 0.937 -4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.340 -0.578 -4.266 1.00 0.00 H new ATOM 459 N SER A 35 2.651 -1.090 -8.121 1.00 0.00 N ATOM 460 CA SER A 35 3.566 -2.021 -8.840 1.00 0.00 C ATOM 461 C SER A 35 4.795 -2.279 -7.968 1.00 0.00 C ATOM 462 O SER A 35 5.756 -1.535 -7.997 1.00 0.00 O ATOM 463 CB SER A 35 4.000 -1.390 -10.163 1.00 0.00 C ATOM 464 OG SER A 35 4.838 -2.301 -10.864 1.00 0.00 O ATOM 0 H SER A 35 2.325 -0.292 -8.666 1.00 0.00 H new ATOM 0 HA SER A 35 3.053 -2.961 -9.043 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.126 -1.144 -10.766 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.532 -0.457 -9.977 1.00 0.00 H new ATOM 0 HG SER A 35 5.117 -1.901 -11.714 1.00 0.00 H new ATOM 470 N TYR A 36 4.769 -3.321 -7.183 1.00 0.00 N ATOM 471 CA TYR A 36 5.930 -3.617 -6.300 1.00 0.00 C ATOM 472 C TYR A 36 5.907 -2.657 -5.108 1.00 0.00 C ATOM 473 O TYR A 36 4.858 -2.270 -4.634 1.00 0.00 O ATOM 474 CB TYR A 36 7.231 -3.433 -7.086 1.00 0.00 C ATOM 475 CG TYR A 36 8.264 -4.420 -6.593 1.00 0.00 C ATOM 476 CD1 TYR A 36 8.209 -4.896 -5.277 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.276 -4.860 -7.454 1.00 0.00 C ATOM 478 CE1 TYR A 36 9.167 -5.810 -4.823 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.233 -5.775 -7.000 1.00 0.00 C ATOM 480 CZ TYR A 36 10.179 -6.250 -5.684 1.00 0.00 C ATOM 481 OH TYR A 36 11.122 -7.152 -5.236 1.00 0.00 O ATOM 0 H TYR A 36 3.993 -3.980 -7.116 1.00 0.00 H new ATOM 0 HA TYR A 36 5.871 -4.645 -5.944 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.049 -3.582 -8.150 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.600 -2.414 -6.966 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.428 -4.558 -4.613 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.318 -4.493 -8.469 1.00 0.00 H new ATOM 0 HE1 TYR A 36 9.125 -6.176 -3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.013 -6.115 -7.665 1.00 0.00 H new ATOM 0 HH TYR A 36 11.752 -7.353 -5.959 1.00 0.00 H new ATOM 491 N TYR A 37 7.054 -2.269 -4.618 1.00 0.00 N ATOM 492 CA TYR A 37 7.091 -1.334 -3.458 1.00 0.00 C ATOM 493 C TYR A 37 8.541 -1.155 -3.003 1.00 0.00 C ATOM 494 O TYR A 37 9.265 -0.329 -3.521 1.00 0.00 O ATOM 495 CB TYR A 37 6.259 -1.913 -2.311 1.00 0.00 C ATOM 496 CG TYR A 37 6.423 -1.054 -1.082 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.596 0.329 -1.212 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.400 -1.641 0.188 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.747 1.125 -0.071 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.551 -0.845 1.329 1.00 0.00 C ATOM 501 CZ TYR A 37 6.725 0.537 1.200 1.00 0.00 C ATOM 502 OH TYR A 37 6.874 1.322 2.325 1.00 0.00 O ATOM 0 H TYR A 37 7.966 -2.559 -4.971 1.00 0.00 H new ATOM 0 HA TYR A 37 6.679 -0.368 -3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.208 -1.958 -2.598 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.576 -2.934 -2.098 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.613 0.782 -2.192 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.266 -2.708 0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.880 2.192 -0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.533 -1.298 2.309 1.00 0.00 H new ATOM 0 HH TYR A 37 6.161 1.115 2.965 1.00 0.00 H new ATOM 512 N THR A 38 8.975 -1.929 -2.045 1.00 0.00 N ATOM 513 CA THR A 38 10.380 -1.806 -1.572 1.00 0.00 C ATOM 514 C THR A 38 11.198 -2.966 -2.140 1.00 0.00 C ATOM 515 O THR A 38 10.686 -3.805 -2.855 1.00 0.00 O ATOM 516 CB THR A 38 10.412 -1.848 -0.042 1.00 0.00 C ATOM 517 OG1 THR A 38 11.755 -1.727 0.407 1.00 0.00 O ATOM 518 CG2 THR A 38 9.827 -3.172 0.449 1.00 0.00 C ATOM 0 H THR A 38 8.417 -2.639 -1.571 1.00 0.00 H new ATOM 0 HA THR A 38 10.803 -0.860 -1.909 1.00 0.00 H new ATOM 0 HB THR A 38 9.820 -1.023 0.354 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.776 -1.752 1.386 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.851 -3.199 1.538 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.796 -3.264 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.416 -3.999 0.053 1.00 0.00 H new ATOM 526 N ILE A 39 12.464 -3.021 -1.838 1.00 0.00 N ATOM 527 CA ILE A 39 13.306 -4.126 -2.373 1.00 0.00 C ATOM 528 C ILE A 39 12.935 -5.445 -1.689 1.00 0.00 C ATOM 529 O ILE A 39 13.335 -6.508 -2.121 1.00 0.00 O ATOM 530 CB ILE A 39 14.780 -3.815 -2.112 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.244 -2.710 -3.063 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.617 -5.072 -2.347 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.259 -3.243 -4.498 1.00 0.00 C ATOM 0 H ILE A 39 12.952 -2.350 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 39 13.134 -4.219 -3.445 1.00 0.00 H new ATOM 0 HB ILE A 39 14.903 -3.484 -1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.578 -1.850 -2.990 1.00 0.00 H new ATOM 0 HG13 ILE A 39 16.239 -2.367 -2.781 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.668 -4.850 -2.161 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.287 -5.860 -1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.494 -5.404 -3.378 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.590 -2.455 -5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.943 -4.089 -4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 39 14.256 -3.564 -4.777 1.00 0.00 H new ATOM 545 N ILE A 40 12.185 -5.393 -0.623 1.00 0.00 N ATOM 546 CA ILE A 40 11.813 -6.656 0.074 1.00 0.00 C ATOM 547 C ILE A 40 10.349 -6.588 0.532 1.00 0.00 C ATOM 548 O ILE A 40 9.990 -7.088 1.578 1.00 0.00 O ATOM 549 CB ILE A 40 12.757 -6.861 1.273 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.949 -8.362 1.524 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.191 -6.196 2.533 1.00 0.00 C ATOM 552 CD1 ILE A 40 11.641 -8.980 2.023 1.00 0.00 C ATOM 0 H ILE A 40 11.816 -4.538 -0.207 1.00 0.00 H new ATOM 0 HA ILE A 40 11.914 -7.502 -0.605 1.00 0.00 H new ATOM 0 HB ILE A 40 13.717 -6.400 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.267 -8.855 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.738 -8.518 2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 40 12.875 -6.354 3.367 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.073 -5.127 2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.222 -6.634 2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 40 11.786 -10.046 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.342 -8.496 2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 40 10.862 -8.839 1.273 1.00 0.00 H new ATOM 564 N ALA A 41 9.497 -5.978 -0.245 1.00 0.00 N ATOM 565 CA ALA A 41 8.063 -5.896 0.162 1.00 0.00 C ATOM 566 C ALA A 41 7.222 -5.304 -0.973 1.00 0.00 C ATOM 567 O ALA A 41 7.731 -4.674 -1.878 1.00 0.00 O ATOM 568 CB ALA A 41 7.935 -5.010 1.401 1.00 0.00 C ATOM 0 H ALA A 41 9.727 -5.537 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 41 7.702 -6.900 0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.888 -4.950 1.699 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.520 -5.437 2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.306 -4.011 1.173 1.00 0.00 H new ATOM 574 N ASP A 42 5.931 -5.503 -0.921 1.00 0.00 N ATOM 575 CA ASP A 42 5.038 -4.957 -1.982 1.00 0.00 C ATOM 576 C ASP A 42 3.957 -4.093 -1.326 1.00 0.00 C ATOM 577 O ASP A 42 3.633 -4.265 -0.169 1.00 0.00 O ATOM 578 CB ASP A 42 4.377 -6.113 -2.738 1.00 0.00 C ATOM 579 CG ASP A 42 5.186 -6.427 -3.998 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.348 -6.773 -3.860 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.630 -6.315 -5.078 1.00 0.00 O ATOM 0 H ASP A 42 5.455 -6.024 -0.184 1.00 0.00 H new ATOM 0 HA ASP A 42 5.620 -4.355 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.321 -6.995 -2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.354 -5.849 -3.006 1.00 0.00 H new ATOM 586 N CYS A 43 3.397 -3.167 -2.054 1.00 0.00 N ATOM 587 CA CYS A 43 2.340 -2.299 -1.463 1.00 0.00 C ATOM 588 C CYS A 43 0.965 -2.899 -1.766 1.00 0.00 C ATOM 589 O CYS A 43 0.411 -2.700 -2.829 1.00 0.00 O ATOM 590 CB CYS A 43 2.435 -0.896 -2.065 1.00 0.00 C ATOM 591 SG CYS A 43 2.034 0.335 -0.798 1.00 0.00 S ATOM 0 H CYS A 43 3.624 -2.974 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 43 2.479 -2.236 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.439 -0.722 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.749 -0.803 -2.907 1.00 0.00 H new ATOM 596 N CYS A 44 0.416 -3.637 -0.842 1.00 0.00 N ATOM 597 CA CYS A 44 -0.919 -4.257 -1.075 1.00 0.00 C ATOM 598 C CYS A 44 -2.002 -3.424 -0.384 1.00 0.00 C ATOM 599 O CYS A 44 -1.812 -2.922 0.705 1.00 0.00 O ATOM 600 CB CYS A 44 -0.929 -5.674 -0.500 1.00 0.00 C ATOM 601 SG CYS A 44 -0.077 -6.796 -1.640 1.00 0.00 S ATOM 0 H CYS A 44 0.835 -3.838 0.066 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.117 -4.293 -2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.438 -5.686 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.955 -6.007 -0.344 1.00 0.00 H new ATOM 606 N ARG A 45 -3.138 -3.277 -1.009 1.00 0.00 N ATOM 607 CA ARG A 45 -4.232 -2.479 -0.387 1.00 0.00 C ATOM 608 C ARG A 45 -5.341 -3.421 0.090 1.00 0.00 C ATOM 609 O ARG A 45 -6.077 -3.976 -0.701 1.00 0.00 O ATOM 610 CB ARG A 45 -4.803 -1.504 -1.419 1.00 0.00 C ATOM 611 CG ARG A 45 -4.550 -0.066 -0.957 1.00 0.00 C ATOM 612 CD ARG A 45 -5.762 0.440 -0.174 1.00 0.00 C ATOM 613 NE ARG A 45 -6.207 -0.609 0.785 1.00 0.00 N ATOM 614 CZ ARG A 45 -6.120 -0.400 2.070 1.00 0.00 C ATOM 615 NH1 ARG A 45 -7.061 0.258 2.690 1.00 0.00 N ATOM 616 NH2 ARG A 45 -5.090 -0.848 2.735 1.00 0.00 N ATOM 0 H ARG A 45 -3.356 -3.675 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.837 -1.920 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.338 -1.672 -2.390 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.872 -1.675 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.658 -0.025 -0.332 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.366 0.577 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.506 1.353 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.573 0.689 -0.859 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.580 -1.492 0.437 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.865 0.609 2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.992 0.421 3.695 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.354 -1.361 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.021 -0.685 3.740 1.00 0.00 H new ATOM 630 N LYS A 46 -5.465 -3.605 1.375 1.00 0.00 N ATOM 631 CA LYS A 46 -6.526 -4.509 1.899 1.00 0.00 C ATOM 632 C LYS A 46 -7.863 -4.161 1.241 1.00 0.00 C ATOM 633 O LYS A 46 -8.592 -3.308 1.708 1.00 0.00 O ATOM 634 CB LYS A 46 -6.644 -4.336 3.415 1.00 0.00 C ATOM 635 CG LYS A 46 -7.602 -5.387 3.977 1.00 0.00 C ATOM 636 CD LYS A 46 -8.181 -4.893 5.305 1.00 0.00 C ATOM 637 CE LYS A 46 -9.218 -5.895 5.815 1.00 0.00 C ATOM 638 NZ LYS A 46 -10.581 -5.301 5.700 1.00 0.00 N ATOM 0 H LYS A 46 -4.877 -3.168 2.085 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.266 -5.543 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.663 -4.437 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.007 -3.335 3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.406 -5.578 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.077 -6.330 4.126 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.384 -4.773 6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.641 -3.914 5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.162 -6.818 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.009 -6.155 6.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.287 -5.982 6.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.630 -4.432 6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.778 -5.075 4.704 1.00 0.00 H new ATOM 652 N LYS A 47 -8.192 -4.815 0.161 1.00 0.00 N ATOM 653 CA LYS A 47 -9.481 -4.521 -0.525 1.00 0.00 C ATOM 654 C LYS A 47 -9.679 -3.006 -0.611 1.00 0.00 C ATOM 655 O LYS A 47 -10.535 -2.444 0.043 1.00 0.00 O ATOM 656 CB LYS A 47 -10.633 -5.142 0.266 1.00 0.00 C ATOM 657 CG LYS A 47 -11.004 -6.495 -0.347 1.00 0.00 C ATOM 658 CD LYS A 47 -11.799 -7.315 0.669 1.00 0.00 C ATOM 659 CE LYS A 47 -13.109 -7.785 0.033 1.00 0.00 C ATOM 660 NZ LYS A 47 -14.227 -6.918 0.501 1.00 0.00 N ATOM 0 H LYS A 47 -7.623 -5.540 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.462 -4.942 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.344 -5.271 1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.496 -4.477 0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.594 -6.347 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.102 -7.033 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -11.213 -8.174 0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.007 -6.714 1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.033 -7.744 -1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -13.303 -8.824 0.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.118 -7.237 0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -14.303 -6.978 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.041 -5.933 0.224 1.00 0.00 H new ATOM 674 N LYS A 48 -8.893 -2.340 -1.413 1.00 0.00 N ATOM 675 CA LYS A 48 -9.037 -0.862 -1.540 1.00 0.00 C ATOM 676 C LYS A 48 -9.073 -0.231 -0.146 1.00 0.00 C ATOM 677 O LYS A 48 -8.767 -0.875 0.838 1.00 0.00 O ATOM 678 CB LYS A 48 -10.337 -0.538 -2.280 1.00 0.00 C ATOM 679 CG LYS A 48 -10.008 0.046 -3.656 1.00 0.00 C ATOM 680 CD LYS A 48 -9.855 -1.091 -4.668 1.00 0.00 C ATOM 681 CE LYS A 48 -10.948 -0.978 -5.732 1.00 0.00 C ATOM 682 NZ LYS A 48 -12.276 -1.242 -5.109 1.00 0.00 N ATOM 0 H LYS A 48 -8.158 -2.755 -1.985 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.191 -0.461 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.940 -1.439 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.929 0.173 -1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.799 0.726 -3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -9.088 0.629 -3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.871 -1.046 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.923 -2.054 -4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.935 0.016 -6.178 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -10.763 -1.691 -6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.987 -1.384 -5.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.219 -2.096 -4.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.550 -0.431 -4.519 1.00 0.00 H new