USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 10 LYS NZ :NH3+ 162:sc= 0.763 (180deg=0) USER MOD Set 1.2: A 11 GLN : amide:sc= 1.27 K(o=2.6,f=-2.6) USER MOD Set 1.3: A 13 SER OG : rot -150:sc= 0.545 USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.162) USER MOD Single : A 24 ASN : amide:sc= 0.445 K(o=0.45,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.314 1.836 -4.765 1.00 0.00 N ATOM 11 CA CYS A 2 -7.513 1.520 -3.568 1.00 0.00 C ATOM 12 C CYS A 2 -8.149 2.068 -2.264 1.00 0.00 C ATOM 13 O CYS A 2 -8.419 3.276 -2.204 1.00 0.00 O ATOM 14 CB CYS A 2 -6.101 2.091 -3.766 1.00 0.00 C ATOM 15 SG CYS A 2 -4.963 1.833 -2.378 1.00 0.00 S ATOM 0 HA CYS A 2 -7.474 0.437 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.667 1.642 -4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.182 3.162 -3.954 1.00 0.00 H new ATOM 20 N PRO A 3 -8.377 1.232 -1.223 1.00 0.00 N ATOM 21 CA PRO A 3 -8.814 1.676 0.101 1.00 0.00 C ATOM 22 C PRO A 3 -7.861 2.703 0.731 1.00 0.00 C ATOM 23 O PRO A 3 -6.646 2.628 0.550 1.00 0.00 O ATOM 24 CB PRO A 3 -8.910 0.410 0.961 1.00 0.00 C ATOM 25 CG PRO A 3 -9.196 -0.681 -0.066 1.00 0.00 C ATOM 26 CD PRO A 3 -8.370 -0.225 -1.266 1.00 0.00 C ATOM 0 HA PRO A 3 -9.772 2.191 0.027 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.984 0.220 1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.705 0.485 1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.888 -1.664 0.289 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.258 -0.746 -0.305 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.353 -0.613 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.800 -0.591 -2.198 1.00 0.00 H new ATOM 34 N ARG A 4 -8.418 3.647 1.502 1.00 0.00 N ATOM 35 CA ARG A 4 -7.691 4.808 2.052 1.00 0.00 C ATOM 36 C ARG A 4 -6.946 4.526 3.375 1.00 0.00 C ATOM 37 O ARG A 4 -6.526 5.451 4.075 1.00 0.00 O ATOM 38 CB ARG A 4 -8.656 6.005 2.180 1.00 0.00 C ATOM 39 CG ARG A 4 -9.240 6.437 0.821 1.00 0.00 C ATOM 40 CD ARG A 4 -10.135 7.678 0.937 1.00 0.00 C ATOM 41 NE ARG A 4 -9.363 8.890 1.268 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.864 10.085 1.566 1.00 0.00 C ATOM 43 NH1 ARG A 4 -11.164 10.309 1.595 1.00 0.00 N ATOM 44 NH2 ARG A 4 -9.054 11.084 1.842 1.00 0.00 N ATOM 0 H ARG A 4 -9.403 3.628 1.768 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.898 5.049 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.470 5.741 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.129 6.846 2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.425 6.644 0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.817 5.614 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.665 7.832 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.890 7.509 1.704 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.347 8.803 1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.816 9.554 1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.516 11.238 1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.044 10.941 1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.436 12.002 2.071 1.00 0.00 H new ATOM 58 N ILE A 5 -6.781 3.252 3.735 1.00 0.00 N ATOM 59 CA ILE A 5 -6.030 2.793 4.923 1.00 0.00 C ATOM 60 C ILE A 5 -4.509 2.848 4.675 1.00 0.00 C ATOM 61 O ILE A 5 -4.044 2.565 3.566 1.00 0.00 O ATOM 62 CB ILE A 5 -6.530 1.387 5.350 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.997 0.915 6.722 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.203 0.299 4.308 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.381 1.826 7.894 1.00 0.00 C ATOM 0 H ILE A 5 -7.176 2.481 3.196 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.219 3.470 5.756 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.609 1.516 5.428 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.373 -0.089 6.919 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.910 0.845 6.672 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.575 -0.664 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.679 0.549 3.360 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.123 0.242 4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.968 1.423 8.819 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.982 2.826 7.724 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.467 1.878 7.974 1.00 0.00 H new ATOM 77 N LEU A 6 -3.723 3.203 5.700 1.00 0.00 N ATOM 78 CA LEU A 6 -2.256 3.185 5.632 1.00 0.00 C ATOM 79 C LEU A 6 -1.734 1.746 5.788 1.00 0.00 C ATOM 80 O LEU A 6 -2.175 1.009 6.673 1.00 0.00 O ATOM 81 CB LEU A 6 -1.675 4.134 6.701 1.00 0.00 C ATOM 82 CG LEU A 6 -0.156 4.389 6.582 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.204 5.126 5.282 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.319 5.219 7.782 1.00 0.00 C ATOM 0 H LEU A 6 -4.087 3.511 6.601 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.927 3.543 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.196 5.090 6.640 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.884 3.719 7.687 1.00 0.00 H new ATOM 0 HG LEU A 6 0.342 3.420 6.567 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.282 5.284 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.109 4.528 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.306 6.089 5.257 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.391 5.399 7.698 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.209 6.172 7.797 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.113 4.676 8.704 1.00 0.00 H new ATOM 96 N MET A 7 -0.774 1.359 4.944 1.00 0.00 N ATOM 97 CA MET A 7 -0.181 0.014 4.908 1.00 0.00 C ATOM 98 C MET A 7 1.233 0.109 4.331 1.00 0.00 C ATOM 99 O MET A 7 1.402 0.684 3.255 1.00 0.00 O ATOM 100 CB MET A 7 -1.080 -0.900 4.052 1.00 0.00 C ATOM 101 CG MET A 7 -0.608 -2.361 4.006 1.00 0.00 C ATOM 102 SD MET A 7 -0.656 -3.252 5.585 1.00 0.00 S ATOM 103 CE MET A 7 -2.451 -3.369 5.815 1.00 0.00 C ATOM 0 H MET A 7 -0.375 1.988 4.247 1.00 0.00 H new ATOM 0 HA MET A 7 -0.112 -0.410 5.910 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.096 -0.868 4.446 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.119 -0.508 3.036 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.224 -2.900 3.286 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.414 -2.382 3.629 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.669 -4.055 6.634 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.853 -2.383 6.050 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.912 -3.739 4.899 1.00 0.00 H new ATOM 113 N ARG A 8 2.245 -0.416 5.033 1.00 0.00 N ATOM 114 CA ARG A 8 3.641 -0.397 4.565 1.00 0.00 C ATOM 115 C ARG A 8 3.960 -1.648 3.728 1.00 0.00 C ATOM 116 O ARG A 8 3.408 -2.725 3.969 1.00 0.00 O ATOM 117 CB ARG A 8 4.606 -0.172 5.748 1.00 0.00 C ATOM 118 CG ARG A 8 5.922 0.441 5.243 1.00 0.00 C ATOM 119 CD ARG A 8 6.828 0.997 6.346 1.00 0.00 C ATOM 120 NE ARG A 8 8.121 1.455 5.796 1.00 0.00 N ATOM 121 CZ ARG A 8 8.347 2.485 4.981 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.398 3.310 4.591 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.564 2.703 4.531 1.00 0.00 N ATOM 0 H ARG A 8 2.122 -0.866 5.940 1.00 0.00 H new ATOM 0 HA ARG A 8 3.785 0.449 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.146 0.489 6.483 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.805 -1.118 6.251 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.472 -0.318 4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.689 1.243 4.543 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.329 1.827 6.847 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.002 0.228 7.099 1.00 0.00 H new ATOM 0 HE ARG A 8 8.941 0.917 6.074 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.440 3.175 4.914 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.621 4.085 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.328 2.085 4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.744 3.490 3.907 1.00 0.00 H new ATOM 137 N CYS A 9 4.840 -1.508 2.736 1.00 0.00 N ATOM 138 CA CYS A 9 5.091 -2.507 1.688 1.00 0.00 C ATOM 139 C CYS A 9 6.513 -2.465 1.100 1.00 0.00 C ATOM 140 O CYS A 9 7.262 -1.499 1.265 1.00 0.00 O ATOM 141 CB CYS A 9 4.064 -2.251 0.569 1.00 0.00 C ATOM 142 SG CYS A 9 4.131 -0.585 -0.148 1.00 0.00 S ATOM 0 H CYS A 9 5.417 -0.673 2.633 1.00 0.00 H new ATOM 0 HA CYS A 9 4.993 -3.496 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.221 -2.981 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.063 -2.422 0.966 1.00 0.00 H new ATOM 147 N LYS A 10 6.861 -3.533 0.376 1.00 0.00 N ATOM 148 CA LYS A 10 8.046 -3.644 -0.491 1.00 0.00 C ATOM 149 C LYS A 10 7.669 -3.982 -1.952 1.00 0.00 C ATOM 150 O LYS A 10 8.493 -3.822 -2.857 1.00 0.00 O ATOM 151 CB LYS A 10 9.047 -4.654 0.111 1.00 0.00 C ATOM 152 CG LYS A 10 8.588 -6.123 0.095 1.00 0.00 C ATOM 153 CD LYS A 10 9.649 -7.024 0.743 1.00 0.00 C ATOM 154 CE LYS A 10 9.230 -8.503 0.783 1.00 0.00 C ATOM 155 NZ LYS A 10 9.351 -9.176 -0.538 1.00 0.00 N ATOM 0 H LYS A 10 6.301 -4.385 0.376 1.00 0.00 H new ATOM 0 HA LYS A 10 8.535 -2.671 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.987 -4.578 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.253 -4.366 1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.643 -6.221 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.408 -6.443 -0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.584 -6.931 0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.842 -6.678 1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.846 -9.030 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.198 -8.574 1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.356 -10.207 -0.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.545 -8.909 -1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.237 -8.883 -0.997 1.00 0.00 H new ATOM 169 N GLN A 11 6.426 -4.414 -2.191 1.00 0.00 N ATOM 170 CA GLN A 11 5.853 -4.752 -3.498 1.00 0.00 C ATOM 171 C GLN A 11 4.320 -4.612 -3.463 1.00 0.00 C ATOM 172 O GLN A 11 3.712 -4.599 -2.394 1.00 0.00 O ATOM 173 CB GLN A 11 6.295 -6.172 -3.911 1.00 0.00 C ATOM 174 CG GLN A 11 5.838 -7.277 -2.940 1.00 0.00 C ATOM 175 CD GLN A 11 6.479 -8.624 -3.269 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.552 -8.956 -2.775 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.878 -9.442 -4.109 1.00 0.00 N ATOM 0 H GLN A 11 5.755 -4.544 -1.434 1.00 0.00 H new ATOM 0 HA GLN A 11 6.224 -4.055 -4.250 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.902 -6.390 -4.904 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.382 -6.196 -3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.094 -6.992 -1.919 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.753 -7.371 -2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.986 -9.179 -4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.305 -10.339 -4.341 1.00 0.00 H new ATOM 186 N ASP A 12 3.679 -4.528 -4.632 1.00 0.00 N ATOM 187 CA ASP A 12 2.220 -4.329 -4.760 1.00 0.00 C ATOM 188 C ASP A 12 1.408 -5.487 -4.147 1.00 0.00 C ATOM 189 O ASP A 12 0.263 -5.308 -3.735 1.00 0.00 O ATOM 190 CB ASP A 12 1.852 -4.198 -6.249 1.00 0.00 C ATOM 191 CG ASP A 12 2.715 -3.196 -7.033 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.863 -2.034 -6.591 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.251 -3.584 -8.100 1.00 0.00 O ATOM 0 H ASP A 12 4.158 -4.596 -5.530 1.00 0.00 H new ATOM 0 HA ASP A 12 1.969 -3.421 -4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.938 -5.178 -6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.807 -3.897 -6.327 1.00 0.00 H new ATOM 198 N SER A 13 2.014 -6.675 -4.059 1.00 0.00 N ATOM 199 CA SER A 13 1.451 -7.884 -3.442 1.00 0.00 C ATOM 200 C SER A 13 1.201 -7.744 -1.924 1.00 0.00 C ATOM 201 O SER A 13 0.432 -8.520 -1.353 1.00 0.00 O ATOM 202 CB SER A 13 2.401 -9.077 -3.668 1.00 0.00 C ATOM 203 OG SER A 13 3.052 -9.051 -4.937 1.00 0.00 O ATOM 0 H SER A 13 2.951 -6.829 -4.431 1.00 0.00 H new ATOM 0 HA SER A 13 0.486 -8.045 -3.922 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.155 -9.085 -2.881 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.836 -10.004 -3.577 1.00 0.00 H new ATOM 0 HG SER A 13 3.234 -9.968 -5.230 1.00 0.00 H new ATOM 209 N ASP A 14 1.833 -6.765 -1.261 1.00 0.00 N ATOM 210 CA ASP A 14 1.599 -6.443 0.155 1.00 0.00 C ATOM 211 C ASP A 14 0.340 -5.577 0.360 1.00 0.00 C ATOM 212 O ASP A 14 -0.198 -5.505 1.468 1.00 0.00 O ATOM 213 CB ASP A 14 2.800 -5.666 0.717 1.00 0.00 C ATOM 214 CG ASP A 14 4.146 -6.393 0.600 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.239 -7.583 0.990 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.125 -5.735 0.174 1.00 0.00 O ATOM 0 H ASP A 14 2.532 -6.165 -1.700 1.00 0.00 H new ATOM 0 HA ASP A 14 1.460 -7.392 0.674 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.872 -4.710 0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.612 -5.444 1.768 1.00 0.00 H new ATOM 221 N CYS A 15 -0.113 -4.894 -0.697 1.00 0.00 N ATOM 222 CA CYS A 15 -1.154 -3.869 -0.649 1.00 0.00 C ATOM 223 C CYS A 15 -2.581 -4.419 -0.840 1.00 0.00 C ATOM 224 O CYS A 15 -2.788 -5.563 -1.264 1.00 0.00 O ATOM 225 CB CYS A 15 -0.810 -2.781 -1.680 1.00 0.00 C ATOM 226 SG CYS A 15 0.758 -1.927 -1.375 1.00 0.00 S ATOM 0 H CYS A 15 0.248 -5.047 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.166 -3.444 0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.776 -3.235 -2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.614 -2.045 -1.694 1.00 0.00 H new ATOM 231 N LEU A 16 -3.573 -3.580 -0.515 1.00 0.00 N ATOM 232 CA LEU A 16 -5.001 -3.878 -0.660 1.00 0.00 C ATOM 233 C LEU A 16 -5.424 -3.863 -2.148 1.00 0.00 C ATOM 234 O LEU A 16 -4.631 -3.539 -3.038 1.00 0.00 O ATOM 235 CB LEU A 16 -5.830 -2.895 0.210 1.00 0.00 C ATOM 236 CG LEU A 16 -5.641 -2.920 1.747 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.768 -4.335 2.327 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.333 -2.271 2.234 1.00 0.00 C ATOM 0 H LEU A 16 -3.398 -2.650 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.200 -4.887 -0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.610 -1.884 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.884 -3.080 0.004 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.459 -2.306 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.628 -4.299 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.758 -4.733 2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.009 -4.979 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.280 -2.331 3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.482 -2.796 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.309 -1.225 1.927 1.00 0.00 H new ATOM 250 N ALA A 17 -6.678 -4.220 -2.438 1.00 0.00 N ATOM 251 CA ALA A 17 -7.195 -4.330 -3.806 1.00 0.00 C ATOM 252 C ALA A 17 -7.106 -3.009 -4.594 1.00 0.00 C ATOM 253 O ALA A 17 -7.481 -1.947 -4.092 1.00 0.00 O ATOM 254 CB ALA A 17 -8.643 -4.805 -3.745 1.00 0.00 C ATOM 0 H ALA A 17 -7.370 -4.443 -1.723 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.572 -5.048 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.041 -4.891 -4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.687 -5.777 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.238 -4.087 -3.181 1.00 0.00 H new ATOM 260 N GLY A 18 -6.612 -3.080 -5.835 1.00 0.00 N ATOM 261 CA GLY A 18 -6.439 -1.928 -6.735 1.00 0.00 C ATOM 262 C GLY A 18 -5.256 -1.017 -6.379 1.00 0.00 C ATOM 263 O GLY A 18 -4.929 -0.118 -7.155 1.00 0.00 O ATOM 0 H GLY A 18 -6.313 -3.961 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.306 -2.294 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.354 -1.335 -6.726 1.00 0.00 H new ATOM 267 N CYS A 19 -4.615 -1.229 -5.225 1.00 0.00 N ATOM 268 CA CYS A 19 -3.469 -0.428 -4.764 1.00 0.00 C ATOM 269 C CYS A 19 -2.130 -0.807 -5.426 1.00 0.00 C ATOM 270 O CYS A 19 -1.962 -1.916 -5.942 1.00 0.00 O ATOM 271 CB CYS A 19 -3.311 -0.589 -3.247 1.00 0.00 C ATOM 272 SG CYS A 19 -4.756 -0.185 -2.230 1.00 0.00 S ATOM 0 H CYS A 19 -4.878 -1.970 -4.575 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.691 0.601 -5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.029 -1.622 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.481 0.039 -2.923 1.00 0.00 H new ATOM 277 N VAL A 20 -1.156 0.102 -5.336 1.00 0.00 N ATOM 278 CA VAL A 20 0.265 -0.102 -5.669 1.00 0.00 C ATOM 279 C VAL A 20 1.146 0.268 -4.474 1.00 0.00 C ATOM 280 O VAL A 20 0.765 1.100 -3.653 1.00 0.00 O ATOM 281 CB VAL A 20 0.730 0.716 -6.898 1.00 0.00 C ATOM 282 CG1 VAL A 20 0.062 0.184 -8.178 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.484 2.231 -6.785 1.00 0.00 C ATOM 0 H VAL A 20 -1.342 1.051 -5.012 1.00 0.00 H new ATOM 0 HA VAL A 20 0.367 -1.159 -5.917 1.00 0.00 H new ATOM 0 HB VAL A 20 1.811 0.583 -6.941 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.398 0.769 -9.034 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.334 -0.861 -8.323 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.021 0.267 -8.085 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.840 2.726 -7.689 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.583 2.418 -6.665 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.021 2.623 -5.921 1.00 0.00 H new ATOM 293 N CYS A 21 2.341 -0.319 -4.391 1.00 0.00 N ATOM 294 CA CYS A 21 3.368 0.082 -3.429 1.00 0.00 C ATOM 295 C CYS A 21 4.174 1.275 -3.972 1.00 0.00 C ATOM 296 O CYS A 21 5.034 1.123 -4.847 1.00 0.00 O ATOM 297 CB CYS A 21 4.257 -1.119 -3.083 1.00 0.00 C ATOM 298 SG CYS A 21 5.401 -0.772 -1.727 1.00 0.00 S ATOM 0 H CYS A 21 2.625 -1.091 -4.994 1.00 0.00 H new ATOM 0 HA CYS A 21 2.895 0.414 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.627 -1.967 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.825 -1.412 -3.966 1.00 0.00 H new ATOM 303 N GLY A 22 3.869 2.477 -3.470 1.00 0.00 N ATOM 304 CA GLY A 22 4.500 3.748 -3.861 1.00 0.00 C ATOM 305 C GLY A 22 5.949 3.926 -3.363 1.00 0.00 C ATOM 306 O GLY A 22 6.437 3.114 -2.568 1.00 0.00 O ATOM 0 H GLY A 22 3.151 2.598 -2.755 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.492 3.823 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.895 4.571 -3.480 1.00 0.00 H new ATOM 310 N PRO A 23 6.647 4.991 -3.814 1.00 0.00 N ATOM 311 CA PRO A 23 8.077 5.208 -3.567 1.00 0.00 C ATOM 312 C PRO A 23 8.410 5.582 -2.114 1.00 0.00 C ATOM 313 O PRO A 23 9.540 5.371 -1.675 1.00 0.00 O ATOM 314 CB PRO A 23 8.485 6.322 -4.538 1.00 0.00 C ATOM 315 CG PRO A 23 7.198 7.124 -4.724 1.00 0.00 C ATOM 316 CD PRO A 23 6.123 6.040 -4.682 1.00 0.00 C ATOM 0 HA PRO A 23 8.630 4.283 -3.729 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.286 6.938 -4.128 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.846 5.918 -5.484 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.062 7.861 -3.933 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.191 7.666 -5.670 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.184 6.436 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.918 5.654 -5.681 1.00 0.00 H new ATOM 324 N ASN A 24 7.436 6.086 -1.345 1.00 0.00 N ATOM 325 CA ASN A 24 7.545 6.301 0.108 1.00 0.00 C ATOM 326 C ASN A 24 7.531 4.993 0.939 1.00 0.00 C ATOM 327 O ASN A 24 7.687 5.027 2.165 1.00 0.00 O ATOM 328 CB ASN A 24 6.429 7.265 0.557 1.00 0.00 C ATOM 329 CG ASN A 24 5.000 6.756 0.349 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.756 5.674 -0.169 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.011 7.532 0.751 1.00 0.00 N ATOM 0 H ASN A 24 6.529 6.362 -1.722 1.00 0.00 H new ATOM 0 HA ASN A 24 8.523 6.743 0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.567 7.487 1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.544 8.205 0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.044 7.230 0.630 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.213 8.434 1.183 1.00 0.00 H new ATOM 338 N GLY A 25 7.319 3.840 0.292 1.00 0.00 N ATOM 339 CA GLY A 25 7.225 2.517 0.918 1.00 0.00 C ATOM 340 C GLY A 25 5.839 2.189 1.476 1.00 0.00 C ATOM 341 O GLY A 25 5.698 1.155 2.120 1.00 0.00 O ATOM 0 H GLY A 25 7.204 3.803 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.498 1.759 0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.954 2.456 1.726 1.00 0.00 H new ATOM 345 N PHE A 26 4.828 3.038 1.254 1.00 0.00 N ATOM 346 CA PHE A 26 3.435 2.784 1.636 1.00 0.00 C ATOM 347 C PHE A 26 2.536 2.529 0.415 1.00 0.00 C ATOM 348 O PHE A 26 2.805 2.970 -0.705 1.00 0.00 O ATOM 349 CB PHE A 26 2.888 3.952 2.472 1.00 0.00 C ATOM 350 CG PHE A 26 3.572 4.162 3.811 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.219 3.356 4.910 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.517 5.191 3.979 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.799 3.580 6.171 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.098 5.417 5.240 1.00 0.00 C ATOM 355 CZ PHE A 26 4.740 4.611 6.337 1.00 0.00 C ATOM 0 H PHE A 26 4.959 3.939 0.794 1.00 0.00 H new ATOM 0 HA PHE A 26 3.424 1.877 2.240 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.977 4.869 1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.825 3.787 2.647 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.499 2.561 4.784 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.797 5.808 3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.522 2.961 7.011 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.820 6.210 5.367 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.187 4.784 7.305 1.00 0.00 H new ATOM 365 N CYS A 27 1.431 1.824 0.650 1.00 0.00 N ATOM 366 CA CYS A 27 0.399 1.531 -0.345 1.00 0.00 C ATOM 367 C CYS A 27 -0.467 2.757 -0.685 1.00 0.00 C ATOM 368 O CYS A 27 -0.775 3.582 0.184 1.00 0.00 O ATOM 369 CB CYS A 27 -0.467 0.382 0.176 1.00 0.00 C ATOM 370 SG CYS A 27 0.457 -1.147 0.482 1.00 0.00 S ATOM 0 H CYS A 27 1.222 1.428 1.567 1.00 0.00 H new ATOM 0 HA CYS A 27 0.891 1.245 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.951 0.695 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.259 0.179 -0.546 1.00 0.00 H new ATOM 375 N GLY A 28 -0.897 2.849 -1.948 1.00 0.00 N ATOM 376 CA GLY A 28 -1.801 3.879 -2.482 1.00 0.00 C ATOM 377 C GLY A 28 -2.150 3.667 -3.955 1.00 0.00 C ATOM 378 O GLY A 28 -2.054 2.515 -4.434 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.513 4.665 -4.617 1.00 0.00 O ATOM 0 H GLY A 28 -0.612 2.177 -2.661 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.719 3.887 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.337 4.858 -2.362 1.00 0.00 H new