USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 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 11 GLN : amide:sc= 0.677 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -150:sc= 0.608 USER MOD Single : A 7 MET CE :methyl 167:sc=-0.00336 (180deg=-0.202) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.436 K(o=0.44,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.357 1.597 -5.000 1.00 0.00 N ATOM 11 CA CYS A 2 -7.608 1.378 -3.749 1.00 0.00 C ATOM 12 C CYS A 2 -8.342 1.949 -2.509 1.00 0.00 C ATOM 13 O CYS A 2 -8.686 3.141 -2.525 1.00 0.00 O ATOM 14 CB CYS A 2 -6.219 2.015 -3.897 1.00 0.00 C ATOM 15 SG CYS A 2 -5.122 1.828 -2.463 1.00 0.00 S ATOM 0 HA CYS A 2 -7.520 0.304 -3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.729 1.579 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.345 3.078 -4.101 1.00 0.00 H new ATOM 20 N PRO A 3 -8.580 1.153 -1.439 1.00 0.00 N ATOM 21 CA PRO A 3 -9.124 1.636 -0.169 1.00 0.00 C ATOM 22 C PRO A 3 -8.262 2.725 0.481 1.00 0.00 C ATOM 23 O PRO A 3 -7.043 2.755 0.302 1.00 0.00 O ATOM 24 CB PRO A 3 -9.212 0.408 0.747 1.00 0.00 C ATOM 25 CG PRO A 3 -9.347 -0.753 -0.233 1.00 0.00 C ATOM 26 CD PRO A 3 -8.472 -0.301 -1.399 1.00 0.00 C ATOM 0 HA PRO A 3 -10.095 2.101 -0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.324 0.307 1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.068 0.468 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.997 -1.691 0.198 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.382 -0.909 -0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.437 -0.612 -1.255 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.810 -0.744 -2.336 1.00 0.00 H new ATOM 34 N ARG A 4 -8.887 3.576 1.305 1.00 0.00 N ATOM 35 CA ARG A 4 -8.229 4.656 2.066 1.00 0.00 C ATOM 36 C ARG A 4 -7.518 4.132 3.335 1.00 0.00 C ATOM 37 O ARG A 4 -7.587 4.734 4.410 1.00 0.00 O ATOM 38 CB ARG A 4 -9.247 5.774 2.370 1.00 0.00 C ATOM 39 CG ARG A 4 -9.792 6.432 1.090 1.00 0.00 C ATOM 40 CD ARG A 4 -10.729 7.598 1.430 1.00 0.00 C ATOM 41 NE ARG A 4 -11.261 8.237 0.211 1.00 0.00 N ATOM 42 CZ ARG A 4 -10.673 9.175 -0.526 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.480 9.654 -0.235 1.00 0.00 N ATOM 44 NH2 ARG A 4 -11.292 9.652 -1.584 1.00 0.00 N ATOM 0 H ARG A 4 -9.893 3.534 1.468 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.436 5.080 1.450 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.076 5.361 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.774 6.533 2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.963 6.792 0.480 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.327 5.692 0.495 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.555 7.236 2.042 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.191 8.337 2.024 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.181 7.925 -0.101 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.975 9.305 0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.062 10.373 -0.825 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.217 9.302 -1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.847 10.372 -2.154 1.00 0.00 H new ATOM 58 N ILE A 5 -6.864 2.975 3.222 1.00 0.00 N ATOM 59 CA ILE A 5 -6.166 2.249 4.301 1.00 0.00 C ATOM 60 C ILE A 5 -4.651 2.447 4.133 1.00 0.00 C ATOM 61 O ILE A 5 -4.095 2.109 3.083 1.00 0.00 O ATOM 62 CB ILE A 5 -6.562 0.748 4.267 1.00 0.00 C ATOM 63 CG1 ILE A 5 -8.087 0.583 4.496 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.767 -0.054 5.317 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.607 -0.852 4.337 1.00 0.00 C ATOM 0 H ILE A 5 -6.800 2.487 2.329 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.457 2.640 5.276 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.315 0.354 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.330 0.934 5.499 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.618 1.227 3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.062 -1.102 5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.700 0.032 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.976 0.341 6.311 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.682 -0.871 4.515 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.400 -1.204 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.108 -1.501 5.056 1.00 0.00 H new ATOM 77 N LEU A 6 -3.977 2.967 5.166 1.00 0.00 N ATOM 78 CA LEU A 6 -2.513 3.064 5.203 1.00 0.00 C ATOM 79 C LEU A 6 -1.906 1.683 5.499 1.00 0.00 C ATOM 80 O LEU A 6 -2.353 0.983 6.412 1.00 0.00 O ATOM 81 CB LEU A 6 -2.094 4.123 6.246 1.00 0.00 C ATOM 82 CG LEU A 6 -0.582 4.435 6.278 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.088 5.056 4.962 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.282 5.398 7.436 1.00 0.00 C ATOM 0 H LEU A 6 -4.433 3.333 6.002 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.132 3.385 4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.637 5.046 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.402 3.781 7.234 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.056 3.491 6.418 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.981 5.257 5.033 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.273 4.363 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.621 5.988 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.785 5.618 7.459 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.841 6.323 7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.577 4.937 8.378 1.00 0.00 H new ATOM 96 N MET A 7 -0.878 1.299 4.738 1.00 0.00 N ATOM 97 CA MET A 7 -0.250 -0.028 4.797 1.00 0.00 C ATOM 98 C MET A 7 1.191 0.061 4.288 1.00 0.00 C ATOM 99 O MET A 7 1.418 0.633 3.222 1.00 0.00 O ATOM 100 CB MET A 7 -1.091 -1.006 3.951 1.00 0.00 C ATOM 101 CG MET A 7 -0.607 -2.461 4.025 1.00 0.00 C ATOM 102 SD MET A 7 -0.727 -3.247 5.655 1.00 0.00 S ATOM 103 CE MET A 7 -2.532 -3.324 5.827 1.00 0.00 C ATOM 0 H MET A 7 -0.448 1.914 4.047 1.00 0.00 H new ATOM 0 HA MET A 7 -0.215 -0.393 5.824 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.128 -0.960 4.283 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.075 -0.680 2.911 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.183 -3.053 3.313 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.433 -2.496 3.701 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.791 -3.981 6.658 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.922 -2.325 6.019 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.969 -3.713 4.907 1.00 0.00 H new ATOM 113 N ARG A 8 2.160 -0.474 5.038 1.00 0.00 N ATOM 114 CA ARG A 8 3.579 -0.485 4.648 1.00 0.00 C ATOM 115 C ARG A 8 3.872 -1.667 3.709 1.00 0.00 C ATOM 116 O ARG A 8 3.268 -2.735 3.847 1.00 0.00 O ATOM 117 CB ARG A 8 4.459 -0.495 5.909 1.00 0.00 C ATOM 118 CG ARG A 8 5.888 -0.018 5.612 1.00 0.00 C ATOM 119 CD ARG A 8 6.706 0.115 6.899 1.00 0.00 C ATOM 120 NE ARG A 8 8.054 0.642 6.616 1.00 0.00 N ATOM 121 CZ ARG A 8 8.976 0.966 7.515 1.00 0.00 C ATOM 122 NH1 ARG A 8 8.771 0.825 8.809 1.00 0.00 N ATOM 123 NH2 ARG A 8 10.137 1.442 7.117 1.00 0.00 N ATOM 0 H ARG A 8 1.983 -0.916 5.940 1.00 0.00 H new ATOM 0 HA ARG A 8 3.816 0.420 4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.012 0.146 6.669 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.491 -1.503 6.322 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.377 -0.722 4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.854 0.943 5.099 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.191 0.778 7.595 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.786 -0.857 7.385 1.00 0.00 H new ATOM 0 HE ARG A 8 8.302 0.770 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.882 0.457 9.147 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.501 1.084 9.472 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.325 1.561 6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.848 1.692 7.804 1.00 0.00 H new ATOM 137 N CYS A 9 4.790 -1.494 2.756 1.00 0.00 N ATOM 138 CA CYS A 9 5.017 -2.445 1.658 1.00 0.00 C ATOM 139 C CYS A 9 6.448 -2.446 1.094 1.00 0.00 C ATOM 140 O CYS A 9 7.205 -1.481 1.225 1.00 0.00 O ATOM 141 CB CYS A 9 4.011 -2.127 0.540 1.00 0.00 C ATOM 142 SG CYS A 9 4.171 -0.469 -0.177 1.00 0.00 S ATOM 0 H CYS A 9 5.405 -0.681 2.722 1.00 0.00 H new ATOM 0 HA CYS A 9 4.874 -3.446 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.127 -2.864 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.002 -2.241 0.935 1.00 0.00 H new ATOM 147 N LYS A 10 6.792 -3.554 0.434 1.00 0.00 N ATOM 148 CA LYS A 10 7.991 -3.744 -0.393 1.00 0.00 C ATOM 149 C LYS A 10 7.610 -3.905 -1.884 1.00 0.00 C ATOM 150 O LYS A 10 8.379 -3.516 -2.767 1.00 0.00 O ATOM 151 CB LYS A 10 8.735 -4.980 0.149 1.00 0.00 C ATOM 152 CG LYS A 10 10.086 -5.225 -0.541 1.00 0.00 C ATOM 153 CD LYS A 10 10.814 -6.419 0.096 1.00 0.00 C ATOM 154 CE LYS A 10 12.131 -6.757 -0.622 1.00 0.00 C ATOM 155 NZ LYS A 10 13.176 -5.716 -0.430 1.00 0.00 N ATOM 0 H LYS A 10 6.210 -4.391 0.462 1.00 0.00 H new ATOM 0 HA LYS A 10 8.642 -2.872 -0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.898 -4.857 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.105 -5.860 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.928 -5.414 -1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.706 -4.332 -0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.021 -6.198 1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.160 -7.291 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.505 -7.713 -0.255 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.938 -6.879 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.041 -5.995 -0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.834 -4.808 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.384 -5.616 0.584 1.00 0.00 H new ATOM 169 N GLN A 11 6.414 -4.434 -2.162 1.00 0.00 N ATOM 170 CA GLN A 11 5.845 -4.634 -3.499 1.00 0.00 C ATOM 171 C GLN A 11 4.309 -4.526 -3.460 1.00 0.00 C ATOM 172 O GLN A 11 3.699 -4.555 -2.393 1.00 0.00 O ATOM 173 CB GLN A 11 6.321 -5.986 -4.070 1.00 0.00 C ATOM 174 CG GLN A 11 5.904 -7.211 -3.233 1.00 0.00 C ATOM 175 CD GLN A 11 6.509 -8.502 -3.789 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.659 -8.842 -3.526 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.792 -9.266 -4.589 1.00 0.00 N ATOM 0 H GLN A 11 5.785 -4.750 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 11 6.198 -3.847 -4.165 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.927 -6.100 -5.080 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.408 -5.970 -4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.224 -7.073 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.817 -7.293 -3.222 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.834 -9.004 -4.822 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.195 -10.120 -4.975 1.00 0.00 H new ATOM 186 N ASP A 12 3.671 -4.415 -4.630 1.00 0.00 N ATOM 187 CA ASP A 12 2.213 -4.217 -4.765 1.00 0.00 C ATOM 188 C ASP A 12 1.395 -5.379 -4.166 1.00 0.00 C ATOM 189 O ASP A 12 0.253 -5.198 -3.749 1.00 0.00 O ATOM 190 CB ASP A 12 1.857 -4.077 -6.255 1.00 0.00 C ATOM 191 CG ASP A 12 2.754 -3.096 -7.029 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.807 -1.899 -6.665 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.413 -3.536 -8.001 1.00 0.00 O ATOM 0 H ASP A 12 4.155 -4.460 -5.527 1.00 0.00 H new ATOM 0 HA ASP A 12 1.958 -3.314 -4.211 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.920 -5.058 -6.726 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.821 -3.749 -6.340 1.00 0.00 H new ATOM 198 N SER A 13 1.994 -6.570 -4.097 1.00 0.00 N ATOM 199 CA SER A 13 1.422 -7.782 -3.491 1.00 0.00 C ATOM 200 C SER A 13 1.206 -7.667 -1.967 1.00 0.00 C ATOM 201 O SER A 13 0.442 -8.450 -1.396 1.00 0.00 O ATOM 202 CB SER A 13 2.347 -8.983 -3.764 1.00 0.00 C ATOM 203 OG SER A 13 2.901 -8.976 -5.078 1.00 0.00 O ATOM 0 H SER A 13 2.928 -6.726 -4.476 1.00 0.00 H new ATOM 0 HA SER A 13 0.443 -7.919 -3.950 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.157 -8.983 -3.035 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.786 -9.906 -3.618 1.00 0.00 H new ATOM 0 HG SER A 13 3.058 -9.898 -5.372 1.00 0.00 H new ATOM 209 N ASP A 14 1.855 -6.704 -1.297 1.00 0.00 N ATOM 210 CA ASP A 14 1.637 -6.399 0.125 1.00 0.00 C ATOM 211 C ASP A 14 0.401 -5.503 0.349 1.00 0.00 C ATOM 212 O ASP A 14 -0.113 -5.419 1.468 1.00 0.00 O ATOM 213 CB ASP A 14 2.868 -5.682 0.704 1.00 0.00 C ATOM 214 CG ASP A 14 4.183 -6.464 0.565 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.235 -7.649 0.979 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.179 -5.860 0.100 1.00 0.00 O ATOM 0 H ASP A 14 2.557 -6.106 -1.734 1.00 0.00 H new ATOM 0 HA ASP A 14 1.470 -7.351 0.630 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.979 -4.718 0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.691 -5.478 1.760 1.00 0.00 H new ATOM 221 N CYS A 15 -0.064 -4.817 -0.700 1.00 0.00 N ATOM 222 CA CYS A 15 -1.124 -3.810 -0.641 1.00 0.00 C ATOM 223 C CYS A 15 -2.544 -4.386 -0.804 1.00 0.00 C ATOM 224 O CYS A 15 -2.737 -5.540 -1.205 1.00 0.00 O ATOM 225 CB CYS A 15 -0.820 -2.722 -1.684 1.00 0.00 C ATOM 226 SG CYS A 15 0.742 -1.843 -1.418 1.00 0.00 S ATOM 0 H CYS A 15 0.300 -4.953 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.125 -3.380 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.801 -3.180 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.635 -1.998 -1.683 1.00 0.00 H new ATOM 231 N LEU A 16 -3.548 -3.556 -0.488 1.00 0.00 N ATOM 232 CA LEU A 16 -4.972 -3.875 -0.643 1.00 0.00 C ATOM 233 C LEU A 16 -5.373 -3.903 -2.136 1.00 0.00 C ATOM 234 O LEU A 16 -4.584 -3.553 -3.019 1.00 0.00 O ATOM 235 CB LEU A 16 -5.828 -2.881 0.186 1.00 0.00 C ATOM 236 CG LEU A 16 -5.649 -2.839 1.723 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.732 -4.234 2.360 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.371 -2.124 2.192 1.00 0.00 C ATOM 0 H LEU A 16 -3.387 -2.623 -0.109 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.162 -4.876 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.631 -1.879 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.876 -3.100 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.491 -2.240 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.600 -4.150 3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.706 -4.674 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.949 -4.870 1.947 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.324 -2.140 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.498 -2.633 1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.384 -1.091 1.845 1.00 0.00 H new ATOM 250 N ALA A 17 -6.606 -4.321 -2.437 1.00 0.00 N ATOM 251 CA ALA A 17 -7.098 -4.468 -3.811 1.00 0.00 C ATOM 252 C ALA A 17 -7.061 -3.153 -4.611 1.00 0.00 C ATOM 253 O ALA A 17 -7.486 -2.105 -4.123 1.00 0.00 O ATOM 254 CB ALA A 17 -8.523 -5.011 -3.763 1.00 0.00 C ATOM 0 H ALA A 17 -7.297 -4.569 -1.729 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.434 -5.160 -4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.903 -5.126 -4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.527 -5.979 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.159 -4.316 -3.214 1.00 0.00 H new ATOM 260 N GLY A 18 -6.553 -3.212 -5.847 1.00 0.00 N ATOM 261 CA GLY A 18 -6.424 -2.059 -6.753 1.00 0.00 C ATOM 262 C GLY A 18 -5.286 -1.094 -6.394 1.00 0.00 C ATOM 263 O GLY A 18 -4.993 -0.186 -7.173 1.00 0.00 O ATOM 0 H GLY A 18 -6.212 -4.081 -6.257 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.267 -2.425 -7.767 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.364 -1.508 -6.756 1.00 0.00 H new ATOM 267 N CYS A 19 -4.645 -1.269 -5.235 1.00 0.00 N ATOM 268 CA CYS A 19 -3.525 -0.429 -4.779 1.00 0.00 C ATOM 269 C CYS A 19 -2.175 -0.780 -5.435 1.00 0.00 C ATOM 270 O CYS A 19 -1.982 -1.886 -5.947 1.00 0.00 O ATOM 271 CB CYS A 19 -3.372 -0.557 -3.259 1.00 0.00 C ATOM 272 SG CYS A 19 -4.840 -0.177 -2.267 1.00 0.00 S ATOM 0 H CYS A 19 -4.890 -2.007 -4.575 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.773 0.590 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.060 -1.576 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.564 0.102 -2.940 1.00 0.00 H new ATOM 277 N VAL A 20 -1.225 0.154 -5.351 1.00 0.00 N ATOM 278 CA VAL A 20 0.200 -0.024 -5.684 1.00 0.00 C ATOM 279 C VAL A 20 1.075 0.324 -4.480 1.00 0.00 C ATOM 280 O VAL A 20 0.687 1.133 -3.638 1.00 0.00 O ATOM 281 CB VAL A 20 0.656 0.831 -6.891 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.003 0.322 -8.185 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.391 2.339 -6.741 1.00 0.00 C ATOM 0 H VAL A 20 -1.433 1.101 -5.035 1.00 0.00 H new ATOM 0 HA VAL A 20 0.316 -1.073 -5.956 1.00 0.00 H new ATOM 0 HB VAL A 20 1.739 0.714 -6.935 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.327 0.932 -9.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.284 -0.716 -8.356 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.087 0.388 -8.092 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.742 2.860 -7.632 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.678 2.510 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.922 2.717 -5.867 1.00 0.00 H new ATOM 293 N CYS A 21 2.274 -0.255 -4.412 1.00 0.00 N ATOM 294 CA CYS A 21 3.303 0.132 -3.449 1.00 0.00 C ATOM 295 C CYS A 21 4.115 1.321 -3.991 1.00 0.00 C ATOM 296 O CYS A 21 4.962 1.167 -4.877 1.00 0.00 O ATOM 297 CB CYS A 21 4.189 -1.075 -3.122 1.00 0.00 C ATOM 298 SG CYS A 21 5.377 -0.747 -1.794 1.00 0.00 S ATOM 0 H CYS A 21 2.560 -1.014 -5.031 1.00 0.00 H new ATOM 0 HA CYS A 21 2.835 0.457 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.556 -1.915 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.730 -1.374 -4.020 1.00 0.00 H new ATOM 303 N GLY A 22 3.832 2.519 -3.473 1.00 0.00 N ATOM 304 CA GLY A 22 4.497 3.776 -3.848 1.00 0.00 C ATOM 305 C GLY A 22 5.963 3.878 -3.377 1.00 0.00 C ATOM 306 O GLY A 22 6.410 3.065 -2.559 1.00 0.00 O ATOM 0 H GLY A 22 3.114 2.648 -2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.467 3.881 -4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.934 4.611 -3.431 1.00 0.00 H new ATOM 310 N PRO A 23 6.717 4.883 -3.870 1.00 0.00 N ATOM 311 CA PRO A 23 8.150 5.048 -3.602 1.00 0.00 C ATOM 312 C PRO A 23 8.460 5.450 -2.151 1.00 0.00 C ATOM 313 O PRO A 23 9.584 5.252 -1.690 1.00 0.00 O ATOM 314 CB PRO A 23 8.622 6.116 -4.595 1.00 0.00 C ATOM 315 CG PRO A 23 7.374 6.965 -4.825 1.00 0.00 C ATOM 316 CD PRO A 23 6.252 5.929 -4.774 1.00 0.00 C ATOM 0 HA PRO A 23 8.673 4.100 -3.729 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.441 6.709 -4.188 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.981 5.671 -5.523 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.256 7.729 -4.056 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.406 7.481 -5.785 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.325 6.374 -4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.047 5.526 -5.766 1.00 0.00 H new ATOM 324 N ASN A 24 7.471 5.966 -1.411 1.00 0.00 N ATOM 325 CA ASN A 24 7.551 6.216 0.035 1.00 0.00 C ATOM 326 C ASN A 24 7.589 4.934 0.903 1.00 0.00 C ATOM 327 O ASN A 24 7.820 5.022 2.113 1.00 0.00 O ATOM 328 CB ASN A 24 6.378 7.126 0.455 1.00 0.00 C ATOM 329 CG ASN A 24 4.982 6.538 0.244 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.795 5.471 -0.324 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.952 7.230 0.700 1.00 0.00 N ATOM 0 H ASN A 24 6.570 6.228 -1.811 1.00 0.00 H new ATOM 0 HA ASN A 24 8.506 6.709 0.218 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.493 7.374 1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.448 8.060 -0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.004 6.874 0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.105 8.120 1.174 1.00 0.00 H new ATOM 338 N GLY A 25 7.346 3.753 0.315 1.00 0.00 N ATOM 339 CA GLY A 25 7.279 2.463 1.016 1.00 0.00 C ATOM 340 C GLY A 25 5.905 2.149 1.618 1.00 0.00 C ATOM 341 O GLY A 25 5.801 1.209 2.407 1.00 0.00 O ATOM 0 H GLY A 25 7.186 3.667 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.549 1.669 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.023 2.455 1.812 1.00 0.00 H new ATOM 345 N PHE A 26 4.864 2.914 1.264 1.00 0.00 N ATOM 346 CA PHE A 26 3.475 2.673 1.666 1.00 0.00 C ATOM 347 C PHE A 26 2.531 2.555 0.456 1.00 0.00 C ATOM 348 O PHE A 26 2.804 3.038 -0.645 1.00 0.00 O ATOM 349 CB PHE A 26 3.001 3.770 2.637 1.00 0.00 C ATOM 350 CG PHE A 26 3.615 3.695 4.025 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.905 4.205 4.268 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.888 3.120 5.085 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.468 4.125 5.555 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.442 3.051 6.375 1.00 0.00 C ATOM 355 CZ PHE A 26 4.736 3.547 6.609 1.00 0.00 C ATOM 0 H PHE A 26 4.969 3.739 0.674 1.00 0.00 H new ATOM 0 HA PHE A 26 3.443 1.713 2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.231 4.744 2.204 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.917 3.711 2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.464 4.659 3.463 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.897 2.729 4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.462 4.507 5.734 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.874 2.618 7.185 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.168 3.485 7.597 1.00 0.00 H new ATOM 365 N CYS A 27 1.399 1.891 0.675 1.00 0.00 N ATOM 366 CA CYS A 27 0.376 1.618 -0.337 1.00 0.00 C ATOM 367 C CYS A 27 -0.498 2.840 -0.671 1.00 0.00 C ATOM 368 O CYS A 27 -0.793 3.672 0.193 1.00 0.00 O ATOM 369 CB CYS A 27 -0.484 0.453 0.153 1.00 0.00 C ATOM 370 SG CYS A 27 0.460 -1.068 0.442 1.00 0.00 S ATOM 0 H CYS A 27 1.158 1.515 1.592 1.00 0.00 H new ATOM 0 HA CYS A 27 0.882 1.362 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.983 0.743 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.264 0.253 -0.581 1.00 0.00 H new ATOM 375 N GLY A 28 -0.954 2.910 -1.927 1.00 0.00 N ATOM 376 CA GLY A 28 -1.891 3.915 -2.455 1.00 0.00 C ATOM 377 C GLY A 28 -2.241 3.692 -3.927 1.00 0.00 C ATOM 378 O GLY A 28 -2.599 4.687 -4.597 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.152 2.535 -4.396 1.00 0.00 O ATOM 0 H GLY A 28 -0.668 2.237 -2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.806 3.897 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.455 4.907 -2.337 1.00 0.00 H new