USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 SER OG : rot 164:sc= 1.71 USER MOD Set 1.2: A 32 ASN : amide:sc= 0.141 K(o=1.8,f=0.9) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -135:sc= -0.0442 (180deg=-0.765) USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0106) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -160:sc= -0.0674 (180deg=-0.631) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 -8.210 8.544 3.774 1.00 0.00 N ATOM 23 CA PHE A 2 -6.762 8.686 4.124 1.00 0.00 C ATOM 24 C PHE A 2 -5.912 7.711 3.299 1.00 0.00 C ATOM 25 O PHE A 2 -6.400 6.709 2.808 1.00 0.00 O ATOM 26 CB PHE A 2 -6.672 8.349 5.616 1.00 0.00 C ATOM 27 CG PHE A 2 -5.967 9.469 6.343 1.00 0.00 C ATOM 28 CD1 PHE A 2 -6.704 10.546 6.848 1.00 0.00 C ATOM 29 CD2 PHE A 2 -4.578 9.430 6.512 1.00 0.00 C ATOM 30 CE1 PHE A 2 -6.053 11.585 7.522 1.00 0.00 C ATOM 31 CE2 PHE A 2 -3.926 10.469 7.186 1.00 0.00 C ATOM 32 CZ PHE A 2 -4.664 11.546 7.691 1.00 0.00 C ATOM 0 HA PHE A 2 -6.388 9.687 3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -7.671 8.205 6.028 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -6.132 7.413 5.756 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.776 10.575 6.717 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.010 8.598 6.122 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.622 12.416 7.912 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.854 10.440 7.316 1.00 0.00 H new ATOM 0 HZ PHE A 2 -4.161 12.348 8.212 1.00 0.00 H new ATOM 42 N GLU A 3 -4.643 7.998 3.143 1.00 0.00 N ATOM 43 CA GLU A 3 -3.758 7.091 2.348 1.00 0.00 C ATOM 44 C GLU A 3 -3.618 5.732 3.051 1.00 0.00 C ATOM 45 O GLU A 3 -3.575 5.653 4.265 1.00 0.00 O ATOM 46 CB GLU A 3 -2.406 7.810 2.276 1.00 0.00 C ATOM 47 CG GLU A 3 -1.758 7.551 0.912 1.00 0.00 C ATOM 48 CD GLU A 3 -2.288 8.558 -0.111 1.00 0.00 C ATOM 49 OE1 GLU A 3 -1.858 9.700 -0.069 1.00 0.00 O ATOM 50 OE2 GLU A 3 -3.112 8.171 -0.921 1.00 0.00 O ATOM 0 H GLU A 3 -4.182 8.821 3.532 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.160 6.890 1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.544 8.881 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.752 7.457 3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.674 7.635 0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.975 6.535 0.583 1.00 0.00 H new ATOM 57 N CYS A 4 -3.560 4.665 2.290 1.00 0.00 N ATOM 58 CA CYS A 4 -3.438 3.301 2.899 1.00 0.00 C ATOM 59 C CYS A 4 -1.982 2.996 3.272 1.00 0.00 C ATOM 60 O CYS A 4 -1.088 3.090 2.453 1.00 0.00 O ATOM 61 CB CYS A 4 -3.920 2.335 1.815 1.00 0.00 C ATOM 62 SG CYS A 4 -5.067 1.136 2.537 1.00 0.00 S ATOM 0 H CYS A 4 -3.592 4.680 1.271 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.020 3.217 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.412 2.887 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.070 1.818 1.370 1.00 0.00 H new ATOM 67 N SER A 5 -1.746 2.623 4.505 1.00 0.00 N ATOM 68 CA SER A 5 -0.353 2.302 4.945 1.00 0.00 C ATOM 69 C SER A 5 -0.075 0.798 4.802 1.00 0.00 C ATOM 70 O SER A 5 1.029 0.395 4.485 1.00 0.00 O ATOM 71 CB SER A 5 -0.292 2.722 6.415 1.00 0.00 C ATOM 72 OG SER A 5 -0.366 4.140 6.503 1.00 0.00 O ATOM 0 H SER A 5 -2.459 2.527 5.228 1.00 0.00 H new ATOM 0 HA SER A 5 0.394 2.817 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.114 2.269 6.969 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.633 2.366 6.869 1.00 0.00 H new ATOM 0 HG SER A 5 -0.329 4.412 7.444 1.00 0.00 H new ATOM 78 N PHE A 6 -1.064 -0.035 5.035 1.00 0.00 N ATOM 79 CA PHE A 6 -0.847 -1.513 4.916 1.00 0.00 C ATOM 80 C PHE A 6 -1.252 -2.030 3.522 1.00 0.00 C ATOM 81 O PHE A 6 -1.333 -3.225 3.304 1.00 0.00 O ATOM 82 CB PHE A 6 -1.740 -2.132 5.997 1.00 0.00 C ATOM 83 CG PHE A 6 -1.149 -3.446 6.461 1.00 0.00 C ATOM 84 CD1 PHE A 6 -0.036 -3.455 7.314 1.00 0.00 C ATOM 85 CD2 PHE A 6 -1.716 -4.657 6.042 1.00 0.00 C ATOM 86 CE1 PHE A 6 0.508 -4.672 7.744 1.00 0.00 C ATOM 87 CE2 PHE A 6 -1.171 -5.873 6.473 1.00 0.00 C ATOM 88 CZ PHE A 6 -0.060 -5.880 7.325 1.00 0.00 C ATOM 0 H PHE A 6 -2.008 0.244 5.301 1.00 0.00 H new ATOM 0 HA PHE A 6 0.203 -1.775 5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.834 -1.447 6.840 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.744 -2.293 5.604 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.402 -2.523 7.640 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.574 -4.653 5.386 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.366 -4.678 8.399 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.608 -6.806 6.148 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.359 -6.818 7.659 1.00 0.00 H new ATOM 98 N SER A 7 -1.502 -1.153 2.577 1.00 0.00 N ATOM 99 CA SER A 7 -1.893 -1.621 1.211 1.00 0.00 C ATOM 100 C SER A 7 -1.392 -0.645 0.141 1.00 0.00 C ATOM 101 O SER A 7 -1.767 0.512 0.117 1.00 0.00 O ATOM 102 CB SER A 7 -3.421 -1.662 1.222 1.00 0.00 C ATOM 103 OG SER A 7 -3.850 -3.008 1.078 1.00 0.00 O ATOM 0 H SER A 7 -1.452 -0.141 2.693 1.00 0.00 H new ATOM 0 HA SER A 7 -1.460 -2.593 0.977 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.802 -1.243 2.154 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.820 -1.051 0.412 1.00 0.00 H new ATOM 0 HG SER A 7 -4.792 -3.081 1.338 1.00 0.00 H new ATOM 109 N CYS A 8 -0.552 -1.110 -0.749 1.00 0.00 N ATOM 110 CA CYS A 8 -0.026 -0.220 -1.830 1.00 0.00 C ATOM 111 C CYS A 8 -0.613 -0.629 -3.190 1.00 0.00 C ATOM 112 O CYS A 8 -0.817 0.201 -4.057 1.00 0.00 O ATOM 113 CB CYS A 8 1.491 -0.423 -1.810 1.00 0.00 C ATOM 114 SG CYS A 8 2.260 0.641 -3.058 1.00 0.00 S ATOM 0 H CYS A 8 -0.207 -2.069 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.296 0.824 -1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.887 -0.188 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.731 -1.467 -2.009 1.00 0.00 H new ATOM 119 N GLU A 9 -0.883 -1.900 -3.385 1.00 0.00 N ATOM 120 CA GLU A 9 -1.454 -2.361 -4.690 1.00 0.00 C ATOM 121 C GLU A 9 -2.963 -2.079 -4.750 1.00 0.00 C ATOM 122 O GLU A 9 -3.449 -1.482 -5.692 1.00 0.00 O ATOM 123 CB GLU A 9 -1.187 -3.870 -4.735 1.00 0.00 C ATOM 124 CG GLU A 9 -1.714 -4.451 -6.053 1.00 0.00 C ATOM 125 CD GLU A 9 -0.850 -3.958 -7.218 1.00 0.00 C ATOM 126 OE1 GLU A 9 0.232 -4.494 -7.396 1.00 0.00 O ATOM 127 OE2 GLU A 9 -1.286 -3.055 -7.913 1.00 0.00 O ATOM 0 H GLU A 9 -0.732 -2.637 -2.696 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.004 -1.842 -5.536 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.118 -4.062 -4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.672 -4.360 -3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.700 -5.540 -6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.751 -4.151 -6.205 1.00 0.00 H new ATOM 134 N ILE A 10 -3.706 -2.513 -3.759 1.00 0.00 N ATOM 135 CA ILE A 10 -5.187 -2.281 -3.764 1.00 0.00 C ATOM 136 C ILE A 10 -5.565 -1.198 -2.746 1.00 0.00 C ATOM 137 O ILE A 10 -4.815 -0.898 -1.835 1.00 0.00 O ATOM 138 CB ILE A 10 -5.805 -3.631 -3.372 1.00 0.00 C ATOM 139 CG1 ILE A 10 -5.313 -4.721 -4.333 1.00 0.00 C ATOM 140 CG2 ILE A 10 -7.334 -3.544 -3.444 1.00 0.00 C ATOM 141 CD1 ILE A 10 -4.404 -5.696 -3.579 1.00 0.00 C ATOM 0 H ILE A 10 -3.351 -3.018 -2.947 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.544 -1.936 -4.735 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.504 -3.878 -2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.162 -5.255 -4.759 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.770 -4.270 -5.164 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.767 -4.505 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.687 -2.774 -2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.637 -3.291 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.055 -6.470 -4.262 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.548 -5.156 -3.174 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.961 -6.156 -2.763 1.00 0.00 H new ATOM 153 N GLU A 11 -6.730 -0.614 -2.894 1.00 0.00 N ATOM 154 CA GLU A 11 -7.175 0.448 -1.939 1.00 0.00 C ATOM 155 C GLU A 11 -7.985 -0.176 -0.790 1.00 0.00 C ATOM 156 O GLU A 11 -9.004 0.351 -0.379 1.00 0.00 O ATOM 157 CB GLU A 11 -8.052 1.386 -2.775 1.00 0.00 C ATOM 158 CG GLU A 11 -7.165 2.310 -3.617 1.00 0.00 C ATOM 159 CD GLU A 11 -8.044 3.262 -4.432 1.00 0.00 C ATOM 160 OE1 GLU A 11 -8.538 2.842 -5.467 1.00 0.00 O ATOM 161 OE2 GLU A 11 -8.210 4.394 -4.008 1.00 0.00 O ATOM 0 H GLU A 11 -7.394 -0.829 -3.638 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.337 0.974 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.707 0.805 -3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.693 1.978 -2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.498 2.879 -2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.536 1.719 -4.283 1.00 0.00 H new ATOM 168 N LYS A 12 -7.538 -1.295 -0.268 1.00 0.00 N ATOM 169 CA LYS A 12 -8.273 -1.959 0.852 1.00 0.00 C ATOM 170 C LYS A 12 -7.298 -2.340 1.968 1.00 0.00 C ATOM 171 O LYS A 12 -6.438 -3.183 1.793 1.00 0.00 O ATOM 172 CB LYS A 12 -8.896 -3.212 0.235 1.00 0.00 C ATOM 173 CG LYS A 12 -10.420 -3.093 0.260 1.00 0.00 C ATOM 174 CD LYS A 12 -11.021 -4.157 -0.656 1.00 0.00 C ATOM 175 CE LYS A 12 -12.533 -4.247 -0.423 1.00 0.00 C ATOM 176 NZ LYS A 12 -12.769 -5.624 0.100 1.00 0.00 N ATOM 0 H LYS A 12 -6.692 -1.777 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.026 -1.307 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.548 -3.336 -0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.581 -4.097 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.790 -3.220 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.725 -2.099 -0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.818 -3.910 -1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.555 -5.123 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.867 -3.493 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.084 -4.078 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.784 -5.757 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.449 -6.322 -0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.238 -5.755 0.985 1.00 0.00 H new ATOM 190 N GLU A 13 -7.428 -1.725 3.114 1.00 0.00 N ATOM 191 CA GLU A 13 -6.509 -2.042 4.253 1.00 0.00 C ATOM 192 C GLU A 13 -6.992 -3.290 5.003 1.00 0.00 C ATOM 193 O GLU A 13 -6.202 -4.122 5.408 1.00 0.00 O ATOM 194 CB GLU A 13 -6.563 -0.812 5.165 1.00 0.00 C ATOM 195 CG GLU A 13 -5.477 -0.920 6.241 1.00 0.00 C ATOM 196 CD GLU A 13 -6.108 -0.754 7.627 1.00 0.00 C ATOM 197 OE1 GLU A 13 -6.687 -1.714 8.113 1.00 0.00 O ATOM 198 OE2 GLU A 13 -6.002 0.329 8.179 1.00 0.00 O ATOM 0 H GLU A 13 -8.132 -1.014 3.313 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.495 -2.253 3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.418 0.095 4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -7.545 -0.736 5.632 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.977 -1.886 6.171 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -4.717 -0.155 6.083 1.00 0.00 H new ATOM 205 N GLY A 14 -8.281 -3.421 5.193 1.00 0.00 N ATOM 206 CA GLY A 14 -8.820 -4.609 5.918 1.00 0.00 C ATOM 207 C GLY A 14 -10.140 -4.237 6.597 1.00 0.00 C ATOM 208 O GLY A 14 -11.117 -4.957 6.505 1.00 0.00 O ATOM 0 H GLY A 14 -8.984 -2.754 4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.976 -5.433 5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.100 -4.952 6.661 1.00 0.00 H new ATOM 212 N ASP A 15 -10.176 -3.117 7.276 1.00 0.00 N ATOM 213 CA ASP A 15 -11.432 -2.688 7.964 1.00 0.00 C ATOM 214 C ASP A 15 -12.125 -1.567 7.175 1.00 0.00 C ATOM 215 O ASP A 15 -13.334 -1.560 7.035 1.00 0.00 O ATOM 216 CB ASP A 15 -10.979 -2.182 9.338 1.00 0.00 C ATOM 217 CG ASP A 15 -12.205 -1.889 10.207 1.00 0.00 C ATOM 218 OD1 ASP A 15 -12.749 -0.803 10.086 1.00 0.00 O ATOM 219 OD2 ASP A 15 -12.581 -2.758 10.977 1.00 0.00 O ATOM 0 H ASP A 15 -9.387 -2.480 7.383 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.153 -3.502 8.045 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.348 -2.928 9.821 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.377 -1.280 9.224 1.00 0.00 H new ATOM 224 N LYS A 16 -11.375 -0.618 6.665 1.00 0.00 N ATOM 225 CA LYS A 16 -12.003 0.502 5.893 1.00 0.00 C ATOM 226 C LYS A 16 -11.273 0.727 4.558 1.00 0.00 C ATOM 227 O LYS A 16 -10.143 0.306 4.389 1.00 0.00 O ATOM 228 CB LYS A 16 -11.871 1.733 6.800 1.00 0.00 C ATOM 229 CG LYS A 16 -10.394 2.115 6.962 1.00 0.00 C ATOM 230 CD LYS A 16 -10.012 2.079 8.444 1.00 0.00 C ATOM 231 CE LYS A 16 -10.219 3.466 9.062 1.00 0.00 C ATOM 232 NZ LYS A 16 -11.260 3.274 10.112 1.00 0.00 N ATOM 0 H LYS A 16 -10.360 -0.571 6.749 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.042 0.289 5.640 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.426 2.569 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.309 1.524 7.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.766 1.426 6.398 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.219 3.111 6.555 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.619 1.342 8.969 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.972 1.772 8.555 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.293 3.848 9.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.544 4.187 8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.454 4.183 10.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.133 2.916 9.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.920 2.589 10.816 1.00 0.00 H new ATOM 246 N PRO A 17 -11.952 1.394 3.650 1.00 0.00 N ATOM 247 CA PRO A 17 -11.366 1.688 2.314 1.00 0.00 C ATOM 248 C PRO A 17 -10.293 2.780 2.427 1.00 0.00 C ATOM 249 O PRO A 17 -10.267 3.538 3.379 1.00 0.00 O ATOM 250 CB PRO A 17 -12.560 2.181 1.501 1.00 0.00 C ATOM 251 CG PRO A 17 -13.527 2.711 2.511 1.00 0.00 C ATOM 252 CD PRO A 17 -13.315 1.927 3.780 1.00 0.00 C ATOM 0 HA PRO A 17 -10.875 0.826 1.862 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.263 2.956 0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.002 1.372 0.919 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.361 3.774 2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.552 2.602 2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.412 2.561 4.661 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.048 1.127 3.881 1.00 0.00 H new ATOM 260 N CYS A 18 -9.407 2.862 1.466 1.00 0.00 N ATOM 261 CA CYS A 18 -8.335 3.903 1.527 1.00 0.00 C ATOM 262 C CYS A 18 -7.851 4.277 0.119 1.00 0.00 C ATOM 263 O CYS A 18 -8.307 3.738 -0.872 1.00 0.00 O ATOM 264 CB CYS A 18 -7.203 3.265 2.339 1.00 0.00 C ATOM 265 SG CYS A 18 -6.847 1.605 1.707 1.00 0.00 S ATOM 0 H CYS A 18 -9.379 2.256 0.646 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.693 4.826 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.308 3.885 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.485 3.210 3.391 1.00 0.00 H new ATOM 270 N LYS A 19 -6.928 5.203 0.032 1.00 0.00 N ATOM 271 CA LYS A 19 -6.400 5.631 -1.301 1.00 0.00 C ATOM 272 C LYS A 19 -5.081 4.907 -1.606 1.00 0.00 C ATOM 273 O LYS A 19 -4.533 4.220 -0.764 1.00 0.00 O ATOM 274 CB LYS A 19 -6.173 7.140 -1.167 1.00 0.00 C ATOM 275 CG LYS A 19 -7.525 7.857 -1.120 1.00 0.00 C ATOM 276 CD LYS A 19 -7.365 9.296 -1.616 1.00 0.00 C ATOM 277 CE LYS A 19 -8.094 9.461 -2.954 1.00 0.00 C ATOM 278 NZ LYS A 19 -9.526 9.685 -2.598 1.00 0.00 N ATOM 0 H LYS A 19 -6.515 5.683 0.832 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.084 5.393 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.604 7.354 -0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.584 7.506 -2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.250 7.328 -1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.913 7.855 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.770 9.992 -0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.308 9.536 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.693 10.302 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.978 8.574 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.085 9.806 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.884 8.865 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.608 10.540 -2.011 1.00 0.00 H new ATOM 292 N LYS A 20 -4.563 5.061 -2.802 1.00 0.00 N ATOM 293 CA LYS A 20 -3.277 4.381 -3.155 1.00 0.00 C ATOM 294 C LYS A 20 -2.096 5.169 -2.576 1.00 0.00 C ATOM 295 O LYS A 20 -2.002 6.372 -2.742 1.00 0.00 O ATOM 296 CB LYS A 20 -3.221 4.378 -4.689 1.00 0.00 C ATOM 297 CG LYS A 20 -2.921 2.962 -5.193 1.00 0.00 C ATOM 298 CD LYS A 20 -2.362 3.026 -6.619 1.00 0.00 C ATOM 299 CE LYS A 20 -3.492 3.344 -7.605 1.00 0.00 C ATOM 300 NZ LYS A 20 -2.831 3.466 -8.936 1.00 0.00 N ATOM 0 H LYS A 20 -4.974 5.626 -3.546 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.222 3.370 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.170 4.726 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.452 5.068 -5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.203 2.476 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.829 2.360 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.587 3.789 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.896 2.076 -6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.243 2.554 -7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.003 4.268 -7.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.545 3.683 -9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.126 4.230 -8.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.360 2.570 -9.173 1.00 0.00 H new ATOM 314 N LYS A 21 -1.200 4.501 -1.897 1.00 0.00 N ATOM 315 CA LYS A 21 -0.027 5.209 -1.302 1.00 0.00 C ATOM 316 C LYS A 21 1.189 5.092 -2.228 1.00 0.00 C ATOM 317 O LYS A 21 1.471 4.037 -2.766 1.00 0.00 O ATOM 318 CB LYS A 21 0.230 4.501 0.034 1.00 0.00 C ATOM 319 CG LYS A 21 1.670 4.757 0.494 1.00 0.00 C ATOM 320 CD LYS A 21 1.756 4.632 2.017 1.00 0.00 C ATOM 321 CE LYS A 21 2.387 5.901 2.600 1.00 0.00 C ATOM 322 NZ LYS A 21 1.238 6.791 2.925 1.00 0.00 N ATOM 0 H LYS A 21 -1.230 3.495 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.212 6.274 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.471 4.862 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.059 3.430 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.345 4.043 0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.990 5.751 0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.761 4.482 2.437 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.351 3.760 2.288 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.975 5.676 3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.060 6.372 1.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.443 7.757 2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.382 6.439 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.085 6.799 3.954 1.00 0.00 H new ATOM 336 N LYS A 22 1.916 6.166 -2.409 1.00 0.00 N ATOM 337 CA LYS A 22 3.118 6.116 -3.292 1.00 0.00 C ATOM 338 C LYS A 22 4.362 5.778 -2.464 1.00 0.00 C ATOM 339 O LYS A 22 4.844 6.585 -1.691 1.00 0.00 O ATOM 340 CB LYS A 22 3.233 7.515 -3.905 1.00 0.00 C ATOM 341 CG LYS A 22 2.511 7.542 -5.256 1.00 0.00 C ATOM 342 CD LYS A 22 3.325 6.762 -6.293 1.00 0.00 C ATOM 343 CE LYS A 22 3.349 7.535 -7.617 1.00 0.00 C ATOM 344 NZ LYS A 22 2.017 7.285 -8.242 1.00 0.00 N ATOM 0 H LYS A 22 1.728 7.074 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 22 3.032 5.351 -4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.798 8.255 -3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.282 7.781 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.517 7.106 -5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.375 8.572 -5.586 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.342 6.609 -5.931 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.889 5.775 -6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.511 8.600 -7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.157 7.188 -8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.135 7.146 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.591 6.433 -7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.395 8.101 -8.073 1.00 0.00 H new ATOM 358 N CYS A 23 4.881 4.586 -2.622 1.00 0.00 N ATOM 359 CA CYS A 23 6.094 4.186 -1.848 1.00 0.00 C ATOM 360 C CYS A 23 7.341 4.876 -2.422 1.00 0.00 C ATOM 361 O CYS A 23 7.266 5.596 -3.400 1.00 0.00 O ATOM 362 CB CYS A 23 6.185 2.663 -2.002 1.00 0.00 C ATOM 363 SG CYS A 23 6.600 1.920 -0.404 1.00 0.00 S ATOM 0 H CYS A 23 4.516 3.873 -3.254 1.00 0.00 H new ATOM 0 HA CYS A 23 6.032 4.478 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.237 2.266 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.942 2.406 -2.743 1.00 0.00 H new ATOM 368 N LYS A 24 8.484 4.669 -1.814 1.00 0.00 N ATOM 369 CA LYS A 24 9.738 5.322 -2.312 1.00 0.00 C ATOM 370 C LYS A 24 10.113 4.812 -3.710 1.00 0.00 C ATOM 371 O LYS A 24 9.623 3.796 -4.168 1.00 0.00 O ATOM 372 CB LYS A 24 10.817 4.939 -1.297 1.00 0.00 C ATOM 373 CG LYS A 24 10.936 6.036 -0.238 1.00 0.00 C ATOM 374 CD LYS A 24 11.692 7.230 -0.823 1.00 0.00 C ATOM 375 CE LYS A 24 12.159 8.146 0.312 1.00 0.00 C ATOM 376 NZ LYS A 24 12.013 9.530 -0.221 1.00 0.00 N ATOM 0 H LYS A 24 8.604 4.075 -0.993 1.00 0.00 H new ATOM 0 HA LYS A 24 9.618 6.402 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.566 3.989 -0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.773 4.801 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.945 6.346 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.460 5.655 0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.549 6.884 -1.401 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.048 7.782 -1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.555 8.003 1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.193 7.937 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.315 10.214 0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.605 9.639 -1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.018 9.704 -0.468 1.00 0.00 H new ATOM 390 N GLY A 25 10.985 5.522 -4.387 1.00 0.00 N ATOM 391 CA GLY A 25 11.412 5.105 -5.758 1.00 0.00 C ATOM 392 C GLY A 25 12.256 3.827 -5.680 1.00 0.00 C ATOM 393 O GLY A 25 12.194 2.985 -6.557 1.00 0.00 O ATOM 0 H GLY A 25 11.421 6.378 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.536 4.934 -6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.988 5.903 -6.227 1.00 0.00 H new ATOM 397 N GLY A 26 13.043 3.672 -4.640 1.00 0.00 N ATOM 398 CA GLY A 26 13.886 2.444 -4.510 1.00 0.00 C ATOM 399 C GLY A 26 13.120 1.350 -3.746 1.00 0.00 C ATOM 400 O GLY A 26 13.708 0.397 -3.271 1.00 0.00 O ATOM 0 H GLY A 26 13.136 4.343 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.165 2.080 -5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.811 2.683 -3.986 1.00 0.00 H new ATOM 404 N TRP A 27 11.817 1.474 -3.628 1.00 0.00 N ATOM 405 CA TRP A 27 11.021 0.440 -2.902 1.00 0.00 C ATOM 406 C TRP A 27 10.024 -0.218 -3.864 1.00 0.00 C ATOM 407 O TRP A 27 9.529 0.411 -4.781 1.00 0.00 O ATOM 408 CB TRP A 27 10.285 1.204 -1.798 1.00 0.00 C ATOM 409 CG TRP A 27 11.191 1.391 -0.621 1.00 0.00 C ATOM 410 CD1 TRP A 27 12.285 2.189 -0.600 1.00 0.00 C ATOM 411 CD2 TRP A 27 11.102 0.786 0.701 1.00 0.00 C ATOM 412 NE1 TRP A 27 12.869 2.114 0.651 1.00 0.00 N ATOM 413 CE2 TRP A 27 12.178 1.261 1.488 1.00 0.00 C ATOM 414 CE3 TRP A 27 10.201 -0.122 1.288 1.00 0.00 C ATOM 415 CZ2 TRP A 27 12.352 0.853 2.812 1.00 0.00 C ATOM 416 CZ3 TRP A 27 10.374 -0.535 2.619 1.00 0.00 C ATOM 417 CH2 TRP A 27 11.447 -0.048 3.379 1.00 0.00 C ATOM 0 H TRP A 27 11.273 2.250 -4.005 1.00 0.00 H new ATOM 0 HA TRP A 27 11.644 -0.355 -2.493 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.954 2.173 -2.172 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.392 0.657 -1.498 1.00 0.00 H new ATOM 0 HD1 TRP A 27 12.643 2.786 -1.426 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.708 2.626 0.922 1.00 0.00 H new ATOM 0 HE3 TRP A 27 9.371 -0.504 0.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 13.180 1.231 3.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 9.676 -1.232 3.060 1.00 0.00 H new ATOM 0 HH2 TRP A 27 11.574 -0.369 4.402 1.00 0.00 H new ATOM 428 N LYS A 28 9.735 -1.478 -3.665 1.00 0.00 N ATOM 429 CA LYS A 28 8.778 -2.188 -4.569 1.00 0.00 C ATOM 430 C LYS A 28 7.506 -2.576 -3.803 1.00 0.00 C ATOM 431 O LYS A 28 7.564 -3.206 -2.764 1.00 0.00 O ATOM 432 CB LYS A 28 9.536 -3.438 -5.028 1.00 0.00 C ATOM 433 CG LYS A 28 8.681 -4.237 -6.016 1.00 0.00 C ATOM 434 CD LYS A 28 8.859 -3.673 -7.428 1.00 0.00 C ATOM 435 CE LYS A 28 8.767 -4.812 -8.449 1.00 0.00 C ATOM 436 NZ LYS A 28 7.599 -4.472 -9.312 1.00 0.00 N ATOM 0 H LYS A 28 10.121 -2.049 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 28 8.459 -1.569 -5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.476 -3.151 -5.498 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.786 -4.058 -4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.970 -5.288 -5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.632 -4.189 -5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.093 -2.925 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.823 -3.172 -7.512 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.682 -4.888 -9.037 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.625 -5.773 -7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.475 -5.209 -10.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.741 -4.413 -8.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.765 -3.556 -9.776 1.00 0.00 H new ATOM 450 N CYS A 29 6.356 -2.210 -4.317 1.00 0.00 N ATOM 451 CA CYS A 29 5.074 -2.562 -3.630 1.00 0.00 C ATOM 452 C CYS A 29 4.650 -3.987 -4.004 1.00 0.00 C ATOM 453 O CYS A 29 4.614 -4.348 -5.166 1.00 0.00 O ATOM 454 CB CYS A 29 4.047 -1.547 -4.143 1.00 0.00 C ATOM 455 SG CYS A 29 4.164 -0.025 -3.171 1.00 0.00 S ATOM 0 H CYS A 29 6.250 -1.682 -5.183 1.00 0.00 H new ATOM 0 HA CYS A 29 5.168 -2.529 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.227 -1.333 -5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.042 -1.962 -4.069 1.00 0.00 H new ATOM 460 N LYS A 30 4.328 -4.797 -3.026 1.00 0.00 N ATOM 461 CA LYS A 30 3.904 -6.201 -3.317 1.00 0.00 C ATOM 462 C LYS A 30 2.375 -6.324 -3.197 1.00 0.00 C ATOM 463 O LYS A 30 1.651 -5.388 -3.482 1.00 0.00 O ATOM 464 CB LYS A 30 4.617 -7.054 -2.260 1.00 0.00 C ATOM 465 CG LYS A 30 5.131 -8.345 -2.904 1.00 0.00 C ATOM 466 CD LYS A 30 6.137 -9.021 -1.969 1.00 0.00 C ATOM 467 CE LYS A 30 5.599 -10.389 -1.538 1.00 0.00 C ATOM 468 NZ LYS A 30 6.776 -11.114 -0.982 1.00 0.00 N ATOM 0 H LYS A 30 4.341 -4.546 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 30 4.162 -6.519 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.447 -6.496 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.932 -7.290 -1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.298 -9.019 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.602 -8.123 -3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.096 -9.139 -2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.312 -8.396 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.812 -10.285 -0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.168 -10.927 -2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.483 -12.061 -0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.507 -11.205 -1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.161 -10.583 -0.175 1.00 0.00 H new ATOM 482 N PHE A 31 1.878 -7.470 -2.786 1.00 0.00 N ATOM 483 CA PHE A 31 0.395 -7.654 -2.654 1.00 0.00 C ATOM 484 C PHE A 31 -0.187 -6.610 -1.690 1.00 0.00 C ATOM 485 O PHE A 31 -1.021 -5.807 -2.063 1.00 0.00 O ATOM 486 CB PHE A 31 0.211 -9.067 -2.083 1.00 0.00 C ATOM 487 CG PHE A 31 0.163 -10.086 -3.203 1.00 0.00 C ATOM 488 CD1 PHE A 31 1.070 -10.012 -4.271 1.00 0.00 C ATOM 489 CD2 PHE A 31 -0.789 -11.113 -3.167 1.00 0.00 C ATOM 490 CE1 PHE A 31 1.021 -10.962 -5.298 1.00 0.00 C ATOM 491 CE2 PHE A 31 -0.836 -12.063 -4.193 1.00 0.00 C ATOM 492 CZ PHE A 31 0.069 -11.988 -5.259 1.00 0.00 C ATOM 0 H PHE A 31 2.437 -8.286 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.117 -7.531 -3.608 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.031 -9.302 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.709 -9.114 -1.500 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.806 -9.222 -4.301 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.488 -11.172 -2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.718 -10.904 -6.121 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.570 -12.854 -4.163 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.033 -12.721 -6.051 1.00 0.00 H new ATOM 502 N ASN A 32 0.255 -6.616 -0.455 1.00 0.00 N ATOM 503 CA ASN A 32 -0.259 -5.625 0.541 1.00 0.00 C ATOM 504 C ASN A 32 0.879 -5.166 1.464 1.00 0.00 C ATOM 505 O ASN A 32 0.670 -4.878 2.629 1.00 0.00 O ATOM 506 CB ASN A 32 -1.332 -6.374 1.339 1.00 0.00 C ATOM 507 CG ASN A 32 -2.529 -6.687 0.435 1.00 0.00 C ATOM 508 OD1 ASN A 32 -2.737 -7.822 0.057 1.00 0.00 O ATOM 509 ND2 ASN A 32 -3.330 -5.722 0.070 1.00 0.00 N ATOM 0 H ASN A 32 0.952 -7.267 -0.094 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.662 -4.732 0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.919 -7.298 1.743 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.654 -5.771 2.188 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.129 -5.922 -0.532 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.157 -4.768 0.387 1.00 0.00 H new ATOM 516 N MET A 33 2.084 -5.097 0.950 1.00 0.00 N ATOM 517 CA MET A 33 3.243 -4.661 1.787 1.00 0.00 C ATOM 518 C MET A 33 4.369 -4.126 0.892 1.00 0.00 C ATOM 519 O MET A 33 4.760 -4.757 -0.071 1.00 0.00 O ATOM 520 CB MET A 33 3.697 -5.922 2.528 1.00 0.00 C ATOM 521 CG MET A 33 3.947 -5.589 4.001 1.00 0.00 C ATOM 522 SD MET A 33 5.634 -4.960 4.202 1.00 0.00 S ATOM 523 CE MET A 33 5.195 -3.260 4.643 1.00 0.00 C ATOM 0 H MET A 33 2.314 -5.325 -0.017 1.00 0.00 H new ATOM 0 HA MET A 33 2.977 -3.860 2.476 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.937 -6.699 2.444 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.607 -6.315 2.074 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.227 -4.846 4.344 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.804 -6.478 4.615 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.050 -2.607 4.470 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.356 -2.930 4.030 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.914 -3.218 5.695 1.00 0.00 H new ATOM 533 N CYS A 34 4.888 -2.964 1.204 1.00 0.00 N ATOM 534 CA CYS A 34 5.985 -2.381 0.371 1.00 0.00 C ATOM 535 C CYS A 34 7.355 -2.783 0.933 1.00 0.00 C ATOM 536 O CYS A 34 7.637 -2.601 2.103 1.00 0.00 O ATOM 537 CB CYS A 34 5.783 -0.866 0.455 1.00 0.00 C ATOM 538 SG CYS A 34 6.795 -0.050 -0.806 1.00 0.00 S ATOM 0 H CYS A 34 4.599 -2.394 1.999 1.00 0.00 H new ATOM 0 HA CYS A 34 5.956 -2.737 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.731 -0.620 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.059 -0.506 1.446 1.00 0.00 H new ATOM 543 N VAL A 35 8.205 -3.332 0.100 1.00 0.00 N ATOM 544 CA VAL A 35 9.562 -3.759 0.565 1.00 0.00 C ATOM 545 C VAL A 35 10.637 -3.254 -0.410 1.00 0.00 C ATOM 546 O VAL A 35 10.388 -3.102 -1.590 1.00 0.00 O ATOM 547 CB VAL A 35 9.507 -5.293 0.569 1.00 0.00 C ATOM 548 CG1 VAL A 35 10.913 -5.868 0.770 1.00 0.00 C ATOM 549 CG2 VAL A 35 8.601 -5.769 1.708 1.00 0.00 C ATOM 0 H VAL A 35 8.016 -3.504 -0.888 1.00 0.00 H new ATOM 0 HA VAL A 35 9.815 -3.358 1.546 1.00 0.00 H new ATOM 0 HB VAL A 35 9.111 -5.636 -0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.864 -6.957 0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.562 -5.535 -0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.315 -5.522 1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.562 -6.858 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.999 -5.418 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.597 -5.370 1.565 1.00 0.00 H new ATOM 559 N LYS A 36 11.831 -2.995 0.073 1.00 0.00 N ATOM 560 CA LYS A 36 12.922 -2.502 -0.831 1.00 0.00 C ATOM 561 C LYS A 36 13.132 -3.475 -1.998 1.00 0.00 C ATOM 562 O LYS A 36 13.081 -4.680 -1.831 1.00 0.00 O ATOM 563 CB LYS A 36 14.180 -2.440 0.042 1.00 0.00 C ATOM 564 CG LYS A 36 14.259 -1.079 0.739 1.00 0.00 C ATOM 565 CD LYS A 36 15.633 -0.916 1.395 1.00 0.00 C ATOM 566 CE LYS A 36 16.312 0.350 0.864 1.00 0.00 C ATOM 567 NZ LYS A 36 17.728 0.254 1.323 1.00 0.00 N ATOM 0 H LYS A 36 12.097 -3.103 1.052 1.00 0.00 H new ATOM 0 HA LYS A 36 12.679 -1.531 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 36 14.159 -3.238 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 36 15.068 -2.597 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 36 14.092 -0.279 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.474 -0.998 1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.525 -0.855 2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 36 16.253 -1.788 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 36 16.253 0.403 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.832 1.248 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.256 1.088 0.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 17.754 0.213 2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 18.162 -0.606 0.931 1.00 0.00 H new ATOM 581 N VAL A 37 13.366 -2.957 -3.178 1.00 0.00 N ATOM 582 CA VAL A 37 13.579 -3.845 -4.364 1.00 0.00 C ATOM 583 C VAL A 37 15.035 -4.339 -4.422 1.00 0.00 C ATOM 584 O VAL A 37 15.892 -3.694 -3.835 1.00 0.00 O ATOM 585 CB VAL A 37 13.240 -2.975 -5.585 1.00 0.00 C ATOM 586 CG1 VAL A 37 14.316 -1.903 -5.796 1.00 0.00 C ATOM 587 CG2 VAL A 37 13.154 -3.857 -6.834 1.00 0.00 C ATOM 588 OXT VAL A 37 15.265 -5.357 -5.053 1.00 0.00 O ATOM 0 H VAL A 37 13.419 -1.957 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 37 12.957 -4.739 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 37 12.282 -2.485 -5.409 1.00 0.00 H new ATOM 0 HG11 VAL A 37 14.060 -1.296 -6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 37 14.374 -1.266 -4.913 1.00 0.00 H new ATOM 0 HG13 VAL A 37 15.281 -2.383 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 37 12.914 -3.240 -7.700 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.111 -4.352 -6.996 1.00 0.00 H new ATOM 0 HG23 VAL A 37 12.376 -4.608 -6.696 1.00 0.00 H new