USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 18 CYS SG : rot -126:sc=-0.00397 USER MOD Set 1.2: A 28 CYS SG : rot 14:sc= 0.6 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 141:sc= -0.196 USER MOD Single : A 8 GLN : amide:sc= -0.917 K(o=-0.92,f=-0.13) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -69:sc= 0.489 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.472 11.058 -2.077 1.00 0.00 N ATOM 2 CA ALA A 1 -3.249 10.235 -2.257 1.00 0.00 C ATOM 3 C ALA A 1 -2.274 10.449 -1.104 1.00 0.00 C ATOM 4 O ALA A 1 -1.332 11.237 -1.211 1.00 0.00 O ATOM 5 CB ALA A 1 -2.581 10.567 -3.583 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.120 10.895 -2.874 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.942 10.792 -1.188 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.211 12.064 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.542 9.185 -2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.686 9.957 -3.702 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.272 10.361 -4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.306 11.622 -3.598 1.00 0.00 H new ATOM 11 N ILE A 2 -2.507 9.745 -0.002 1.00 0.00 N ATOM 12 CA ILE A 2 -1.651 9.857 1.173 1.00 0.00 C ATOM 13 C ILE A 2 -0.591 8.761 1.187 1.00 0.00 C ATOM 14 O ILE A 2 -0.867 7.623 1.565 1.00 0.00 O ATOM 15 CB ILE A 2 -2.470 9.782 2.476 1.00 0.00 C ATOM 16 CG1 ILE A 2 -3.751 10.609 2.351 1.00 0.00 C ATOM 17 CG2 ILE A 2 -1.637 10.263 3.655 1.00 0.00 C ATOM 18 CD1 ILE A 2 -4.836 10.195 3.320 1.00 0.00 C ATOM 0 H ILE A 2 -3.282 9.090 0.102 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.163 10.830 1.117 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.747 8.743 2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.512 11.660 2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.132 10.522 1.333 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.230 10.204 4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.752 9.635 3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.331 11.296 3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.714 10.824 3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.103 9.153 3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.474 10.309 4.342 1.00 0.00 H new ATOM 30 N GLN A 3 0.622 9.114 0.773 1.00 0.00 N ATOM 31 CA GLN A 3 1.726 8.161 0.738 1.00 0.00 C ATOM 32 C GLN A 3 2.024 7.627 2.135 1.00 0.00 C ATOM 33 O GLN A 3 2.069 8.387 3.103 1.00 0.00 O ATOM 34 CB GLN A 3 2.976 8.820 0.151 1.00 0.00 C ATOM 35 CG GLN A 3 2.767 9.379 -1.248 1.00 0.00 C ATOM 36 CD GLN A 3 3.396 10.747 -1.428 1.00 0.00 C ATOM 37 OE1 GLN A 3 4.605 10.866 -1.619 1.00 0.00 O ATOM 38 NE2 GLN A 3 2.574 11.789 -1.368 1.00 0.00 N ATOM 0 H GLN A 3 0.865 10.053 0.457 1.00 0.00 H new ATOM 0 HA GLN A 3 1.435 7.324 0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 3 3.296 9.626 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.784 8.089 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.191 8.689 -1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 3 1.699 9.444 -1.454 1.00 0.00 H new ATOM 0 HE21 GLN A 3 1.577 11.644 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 3 2.940 12.734 -1.482 1.00 0.00 H new ATOM 47 N CYS A 4 2.224 6.317 2.235 1.00 0.00 N ATOM 48 CA CYS A 4 2.514 5.681 3.515 1.00 0.00 C ATOM 49 C CYS A 4 3.836 6.187 4.091 1.00 0.00 C ATOM 50 O CYS A 4 4.803 6.390 3.357 1.00 0.00 O ATOM 51 CB CYS A 4 2.564 4.161 3.356 1.00 0.00 C ATOM 52 SG CYS A 4 1.100 3.296 4.012 1.00 0.00 S ATOM 0 H CYS A 4 2.190 5.674 1.444 1.00 0.00 H new ATOM 0 HA CYS A 4 1.713 5.941 4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.671 3.920 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.453 3.783 3.861 1.00 0.00 H new ATOM 57 N PRO A 5 3.895 6.402 5.420 1.00 0.00 N ATOM 58 CA PRO A 5 5.105 6.888 6.090 1.00 0.00 C ATOM 59 C PRO A 5 6.153 5.794 6.281 1.00 0.00 C ATOM 60 O PRO A 5 6.935 5.832 7.231 1.00 0.00 O ATOM 61 CB PRO A 5 4.582 7.367 7.442 1.00 0.00 C ATOM 62 CG PRO A 5 3.394 6.510 7.713 1.00 0.00 C ATOM 63 CD PRO A 5 2.785 6.191 6.372 1.00 0.00 C ATOM 0 HA PRO A 5 5.611 7.659 5.509 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.337 7.255 8.221 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.310 8.422 7.410 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.684 5.598 8.235 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.678 7.029 8.351 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.415 5.166 6.334 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.940 6.843 6.151 1.00 0.00 H new ATOM 71 N ASP A 6 6.166 4.822 5.374 1.00 0.00 N ATOM 72 CA ASP A 6 7.121 3.721 5.447 1.00 0.00 C ATOM 73 C ASP A 6 7.741 3.448 4.080 1.00 0.00 C ATOM 74 O ASP A 6 8.674 2.653 3.960 1.00 0.00 O ATOM 75 CB ASP A 6 6.438 2.456 5.971 1.00 0.00 C ATOM 76 CG ASP A 6 5.013 2.709 6.422 1.00 0.00 C ATOM 77 OD1 ASP A 6 4.829 3.253 7.532 1.00 0.00 O ATOM 78 OD2 ASP A 6 4.081 2.366 5.665 1.00 0.00 O ATOM 0 H ASP A 6 5.527 4.774 4.581 1.00 0.00 H new ATOM 0 HA ASP A 6 7.915 4.008 6.137 1.00 0.00 H new ATOM 0 HB2 ASP A 6 6.439 1.696 5.189 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.014 2.055 6.805 1.00 0.00 H new ATOM 83 N SER A 7 7.217 4.111 3.055 1.00 0.00 N ATOM 84 CA SER A 7 7.718 3.939 1.696 1.00 0.00 C ATOM 85 C SER A 7 7.222 5.057 0.786 1.00 0.00 C ATOM 86 O SER A 7 6.249 5.743 1.101 1.00 0.00 O ATOM 87 CB SER A 7 7.287 2.582 1.138 1.00 0.00 C ATOM 88 OG SER A 7 7.960 2.291 -0.075 1.00 0.00 O ATOM 0 H SER A 7 6.445 4.773 3.139 1.00 0.00 H new ATOM 0 HA SER A 7 8.807 3.980 1.730 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.496 1.802 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.210 2.580 0.969 1.00 0.00 H new ATOM 0 HG SER A 7 8.198 1.341 -0.097 1.00 0.00 H new ATOM 94 N GLN A 8 7.898 5.233 -0.346 1.00 0.00 N ATOM 95 CA GLN A 8 7.528 6.268 -1.306 1.00 0.00 C ATOM 96 C GLN A 8 6.621 5.703 -2.395 1.00 0.00 C ATOM 97 O GLN A 8 6.965 5.724 -3.578 1.00 0.00 O ATOM 98 CB GLN A 8 8.784 6.879 -1.935 1.00 0.00 C ATOM 99 CG GLN A 8 8.727 8.393 -2.057 1.00 0.00 C ATOM 100 CD GLN A 8 9.152 9.097 -0.783 1.00 0.00 C ATOM 101 OE1 GLN A 8 8.531 10.075 -0.364 1.00 0.00 O ATOM 102 NE2 GLN A 8 10.216 8.604 -0.162 1.00 0.00 N ATOM 0 H GLN A 8 8.705 4.672 -0.621 1.00 0.00 H new ATOM 0 HA GLN A 8 6.981 7.046 -0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.652 6.603 -1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.931 6.448 -2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.371 8.712 -2.876 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.712 8.695 -2.313 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.700 7.792 -0.545 1.00 0.00 H new ATOM 0 HE22 GLN A 8 10.550 9.037 0.699 1.00 0.00 H new ATOM 111 N PHE A 9 5.459 5.199 -1.988 1.00 0.00 N ATOM 112 CA PHE A 9 4.501 4.629 -2.930 1.00 0.00 C ATOM 113 C PHE A 9 3.171 5.371 -2.866 1.00 0.00 C ATOM 114 O PHE A 9 3.041 6.373 -2.163 1.00 0.00 O ATOM 115 CB PHE A 9 4.285 3.143 -2.634 1.00 0.00 C ATOM 116 CG PHE A 9 5.227 2.239 -3.378 1.00 0.00 C ATOM 117 CD1 PHE A 9 6.468 1.924 -2.848 1.00 0.00 C ATOM 118 CD2 PHE A 9 4.871 1.703 -4.605 1.00 0.00 C ATOM 119 CE1 PHE A 9 7.336 1.092 -3.528 1.00 0.00 C ATOM 120 CE2 PHE A 9 5.736 0.872 -5.291 1.00 0.00 C ATOM 121 CZ PHE A 9 6.970 0.565 -4.751 1.00 0.00 C ATOM 0 H PHE A 9 5.159 5.174 -1.014 1.00 0.00 H new ATOM 0 HA PHE A 9 4.909 4.736 -3.935 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.401 2.974 -1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.260 2.875 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.760 2.334 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.906 1.937 -5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 9 8.300 0.854 -3.104 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.448 0.463 -6.248 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.647 -0.086 -5.284 1.00 0.00 H new ATOM 131 N GLU A 10 2.185 4.872 -3.607 1.00 0.00 N ATOM 132 CA GLU A 10 0.864 5.489 -3.637 1.00 0.00 C ATOM 133 C GLU A 10 -0.221 4.471 -3.304 1.00 0.00 C ATOM 134 O GLU A 10 -0.114 3.295 -3.653 1.00 0.00 O ATOM 135 CB GLU A 10 0.604 6.113 -5.010 1.00 0.00 C ATOM 136 CG GLU A 10 -0.851 6.487 -5.251 1.00 0.00 C ATOM 137 CD GLU A 10 -1.015 7.509 -6.360 1.00 0.00 C ATOM 138 OE1 GLU A 10 -0.720 7.172 -7.526 1.00 0.00 O ATOM 139 OE2 GLU A 10 -1.439 8.646 -6.062 1.00 0.00 O ATOM 0 H GLU A 10 2.277 4.043 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 10 0.836 6.274 -2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.221 7.006 -5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.922 5.413 -5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.416 5.589 -5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.277 6.884 -4.330 1.00 0.00 H new ATOM 146 N CYS A 11 -1.264 4.934 -2.624 1.00 0.00 N ATOM 147 CA CYS A 11 -2.376 4.072 -2.235 1.00 0.00 C ATOM 148 C CYS A 11 -3.688 4.858 -2.230 1.00 0.00 C ATOM 149 O CYS A 11 -3.802 5.879 -1.551 1.00 0.00 O ATOM 150 CB CYS A 11 -2.120 3.482 -0.847 1.00 0.00 C ATOM 151 SG CYS A 11 -1.756 1.695 -0.829 1.00 0.00 S ATOM 0 H CYS A 11 -1.363 5.905 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.456 3.262 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.285 4.013 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.994 3.666 -0.223 1.00 0.00 H new ATOM 156 N PRO A 12 -4.700 4.397 -2.988 1.00 0.00 N ATOM 157 CA PRO A 12 -5.996 5.068 -3.061 1.00 0.00 C ATOM 158 C PRO A 12 -6.919 4.670 -1.915 1.00 0.00 C ATOM 159 O PRO A 12 -6.582 3.803 -1.109 1.00 0.00 O ATOM 160 CB PRO A 12 -6.554 4.573 -4.392 1.00 0.00 C ATOM 161 CG PRO A 12 -6.000 3.196 -4.540 1.00 0.00 C ATOM 162 CD PRO A 12 -4.662 3.191 -3.842 1.00 0.00 C ATOM 0 HA PRO A 12 -5.909 6.152 -2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.644 4.564 -4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.245 5.216 -5.216 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.670 2.459 -4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.889 2.934 -5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.524 2.287 -3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.839 3.233 -4.556 1.00 0.00 H new ATOM 170 N ASP A 13 -8.083 5.311 -1.847 1.00 0.00 N ATOM 171 CA ASP A 13 -9.056 5.027 -0.797 1.00 0.00 C ATOM 172 C ASP A 13 -9.797 3.716 -1.062 1.00 0.00 C ATOM 173 O ASP A 13 -10.995 3.605 -0.795 1.00 0.00 O ATOM 174 CB ASP A 13 -10.059 6.177 -0.681 1.00 0.00 C ATOM 175 CG ASP A 13 -10.004 6.856 0.674 1.00 0.00 C ATOM 176 OD1 ASP A 13 -9.109 7.701 0.879 1.00 0.00 O ATOM 177 OD2 ASP A 13 -10.858 6.541 1.530 1.00 0.00 O ATOM 0 H ASP A 13 -8.375 6.031 -2.508 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.512 4.925 0.142 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.858 6.911 -1.461 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -11.066 5.797 -0.853 1.00 0.00 H new ATOM 182 N PHE A 14 -9.082 2.725 -1.588 1.00 0.00 N ATOM 183 CA PHE A 14 -9.677 1.428 -1.887 1.00 0.00 C ATOM 184 C PHE A 14 -8.714 0.295 -1.545 1.00 0.00 C ATOM 185 O PHE A 14 -9.042 -0.880 -1.710 1.00 0.00 O ATOM 186 CB PHE A 14 -10.067 1.351 -3.364 1.00 0.00 C ATOM 187 CG PHE A 14 -11.548 1.244 -3.592 1.00 0.00 C ATOM 188 CD1 PHE A 14 -12.169 0.006 -3.637 1.00 0.00 C ATOM 189 CD2 PHE A 14 -12.320 2.383 -3.760 1.00 0.00 C ATOM 190 CE1 PHE A 14 -13.531 -0.095 -3.848 1.00 0.00 C ATOM 191 CE2 PHE A 14 -13.683 2.288 -3.972 1.00 0.00 C ATOM 192 CZ PHE A 14 -14.289 1.048 -4.015 1.00 0.00 C ATOM 0 H PHE A 14 -8.090 2.796 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 14 -10.572 1.318 -1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.692 2.237 -3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.575 0.490 -3.816 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.582 -0.891 -3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.852 3.355 -3.725 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.002 -1.066 -3.882 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -14.273 3.183 -4.104 1.00 0.00 H new ATOM 0 HZ PHE A 14 -15.354 0.972 -4.179 1.00 0.00 H new ATOM 202 N SER A 15 -7.526 0.656 -1.069 1.00 0.00 N ATOM 203 CA SER A 15 -6.516 -0.333 -0.707 1.00 0.00 C ATOM 204 C SER A 15 -5.537 0.232 0.320 1.00 0.00 C ATOM 205 O SER A 15 -5.537 1.431 0.596 1.00 0.00 O ATOM 206 CB SER A 15 -5.757 -0.793 -1.951 1.00 0.00 C ATOM 207 OG SER A 15 -5.951 0.106 -3.029 1.00 0.00 O ATOM 0 H SER A 15 -7.239 1.624 -0.925 1.00 0.00 H new ATOM 0 HA SER A 15 -7.026 -1.187 -0.261 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.694 -0.870 -1.724 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.094 -1.789 -2.239 1.00 0.00 H new ATOM 0 HG SER A 15 -5.454 -0.210 -3.812 1.00 0.00 H new ATOM 213 N THR A 16 -4.705 -0.642 0.879 1.00 0.00 N ATOM 214 CA THR A 16 -3.718 -0.237 1.872 1.00 0.00 C ATOM 215 C THR A 16 -2.303 -0.555 1.398 1.00 0.00 C ATOM 216 O THR A 16 -2.114 -1.161 0.343 1.00 0.00 O ATOM 217 CB THR A 16 -3.967 -0.930 3.227 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.120 -0.360 4.233 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.708 -2.427 3.129 1.00 0.00 C ATOM 0 H THR A 16 -4.696 -1.638 0.660 1.00 0.00 H new ATOM 0 HA THR A 16 -3.820 0.840 2.002 1.00 0.00 H new ATOM 0 HB THR A 16 -5.011 -0.776 3.500 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.286 -0.805 5.091 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.891 -2.892 4.098 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.375 -2.864 2.385 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.673 -2.599 2.834 1.00 0.00 H new ATOM 227 N CYS A 17 -1.312 -0.141 2.183 1.00 0.00 N ATOM 228 CA CYS A 17 0.085 -0.382 1.840 1.00 0.00 C ATOM 229 C CYS A 17 0.527 -1.768 2.301 1.00 0.00 C ATOM 230 O CYS A 17 0.768 -1.991 3.488 1.00 0.00 O ATOM 231 CB CYS A 17 0.982 0.685 2.474 1.00 0.00 C ATOM 232 SG CYS A 17 0.308 2.375 2.385 1.00 0.00 S ATOM 0 H CYS A 17 -1.451 0.362 3.059 1.00 0.00 H new ATOM 0 HA CYS A 17 0.179 -0.329 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.151 0.428 3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.954 0.667 1.981 1.00 0.00 H new ATOM 237 N CYS A 18 0.633 -2.693 1.353 1.00 0.00 N ATOM 238 CA CYS A 18 1.048 -4.058 1.658 1.00 0.00 C ATOM 239 C CYS A 18 2.494 -4.295 1.236 1.00 0.00 C ATOM 240 O CYS A 18 3.070 -3.506 0.486 1.00 0.00 O ATOM 241 CB CYS A 18 0.125 -5.063 0.961 1.00 0.00 C ATOM 242 SG CYS A 18 0.803 -5.761 -0.563 1.00 0.00 S ATOM 0 H CYS A 18 0.437 -2.523 0.367 1.00 0.00 H new ATOM 0 HA CYS A 18 0.978 -4.200 2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.096 -5.876 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.821 -4.572 0.733 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.039 -5.578 -1.536 1.00 0.00 H new ATOM 248 N VAL A 19 3.074 -5.387 1.724 1.00 0.00 N ATOM 249 CA VAL A 19 4.453 -5.733 1.401 1.00 0.00 C ATOM 250 C VAL A 19 4.538 -7.121 0.772 1.00 0.00 C ATOM 251 O VAL A 19 3.691 -7.978 1.024 1.00 0.00 O ATOM 252 CB VAL A 19 5.352 -5.693 2.653 1.00 0.00 C ATOM 253 CG1 VAL A 19 6.813 -5.550 2.259 1.00 0.00 C ATOM 254 CG2 VAL A 19 4.931 -4.561 3.579 1.00 0.00 C ATOM 0 H VAL A 19 2.609 -6.048 2.346 1.00 0.00 H new ATOM 0 HA VAL A 19 4.806 -4.990 0.686 1.00 0.00 H new ATOM 0 HB VAL A 19 5.234 -6.634 3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.431 -5.524 3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.108 -6.398 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.950 -4.626 1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.577 -4.549 4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.016 -3.610 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.898 -4.712 3.891 1.00 0.00 H new ATOM 264 N MET A 20 5.563 -7.334 -0.048 1.00 0.00 N ATOM 265 CA MET A 20 5.756 -8.618 -0.713 1.00 0.00 C ATOM 266 C MET A 20 7.043 -9.289 -0.244 1.00 0.00 C ATOM 267 O MET A 20 7.848 -8.684 0.464 1.00 0.00 O ATOM 268 CB MET A 20 5.792 -8.431 -2.232 1.00 0.00 C ATOM 269 CG MET A 20 4.939 -7.273 -2.727 1.00 0.00 C ATOM 270 SD MET A 20 5.698 -6.391 -4.103 1.00 0.00 S ATOM 271 CE MET A 20 4.653 -6.915 -5.461 1.00 0.00 C ATOM 0 H MET A 20 6.272 -6.634 -0.268 1.00 0.00 H new ATOM 0 HA MET A 20 4.916 -9.261 -0.451 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.824 -8.270 -2.545 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.454 -9.350 -2.710 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.964 -7.651 -3.036 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.766 -6.577 -1.906 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.998 -6.451 -6.385 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.701 -7.999 -5.560 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.624 -6.614 -5.265 1.00 0.00 H new ATOM 281 N VAL A 21 7.229 -10.543 -0.646 1.00 0.00 N ATOM 282 CA VAL A 21 8.419 -11.301 -0.270 1.00 0.00 C ATOM 283 C VAL A 21 9.670 -10.705 -0.905 1.00 0.00 C ATOM 284 O VAL A 21 10.780 -10.885 -0.403 1.00 0.00 O ATOM 285 CB VAL A 21 8.302 -12.780 -0.687 1.00 0.00 C ATOM 286 CG1 VAL A 21 7.434 -13.547 0.298 1.00 0.00 C ATOM 287 CG2 VAL A 21 7.749 -12.895 -2.099 1.00 0.00 C ATOM 0 H VAL A 21 6.571 -11.056 -1.232 1.00 0.00 H new ATOM 0 HA VAL A 21 8.500 -11.244 0.816 1.00 0.00 H new ATOM 0 HB VAL A 21 9.299 -13.221 -0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.364 -14.589 -0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.878 -13.495 1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.437 -13.108 0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.674 -13.947 -2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.761 -12.437 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.416 -12.384 -2.794 1.00 0.00 H new ATOM 297 N ASP A 22 9.481 -9.995 -2.013 1.00 0.00 N ATOM 298 CA ASP A 22 10.592 -9.370 -2.722 1.00 0.00 C ATOM 299 C ASP A 22 11.236 -8.277 -1.875 1.00 0.00 C ATOM 300 O ASP A 22 12.328 -7.799 -2.187 1.00 0.00 O ATOM 301 CB ASP A 22 10.109 -8.781 -4.049 1.00 0.00 C ATOM 302 CG ASP A 22 11.203 -8.742 -5.098 1.00 0.00 C ATOM 303 OD1 ASP A 22 12.206 -8.029 -4.883 1.00 0.00 O ATOM 304 OD2 ASP A 22 11.055 -9.423 -6.134 1.00 0.00 O ATOM 0 H ASP A 22 8.568 -9.838 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 22 11.340 -10.138 -2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.273 -9.372 -4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.735 -7.771 -3.880 1.00 0.00 H new ATOM 309 N GLY A 23 10.555 -7.887 -0.803 1.00 0.00 N ATOM 310 CA GLY A 23 11.077 -6.854 0.072 1.00 0.00 C ATOM 311 C GLY A 23 10.621 -5.466 -0.333 1.00 0.00 C ATOM 312 O GLY A 23 10.885 -4.490 0.368 1.00 0.00 O ATOM 0 H GLY A 23 9.651 -8.268 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.758 -7.054 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.166 -6.892 0.064 1.00 0.00 H new ATOM 316 N SER A 24 9.936 -5.378 -1.470 1.00 0.00 N ATOM 317 CA SER A 24 9.442 -4.099 -1.968 1.00 0.00 C ATOM 318 C SER A 24 8.049 -3.805 -1.420 1.00 0.00 C ATOM 319 O SER A 24 7.448 -4.642 -0.745 1.00 0.00 O ATOM 320 CB SER A 24 9.416 -4.098 -3.497 1.00 0.00 C ATOM 321 OG SER A 24 8.091 -4.222 -3.986 1.00 0.00 O ATOM 0 H SER A 24 9.711 -6.177 -2.063 1.00 0.00 H new ATOM 0 HA SER A 24 10.119 -3.317 -1.625 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.860 -3.175 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.024 -4.920 -3.875 1.00 0.00 H new ATOM 0 HG SER A 24 7.753 -5.120 -3.790 1.00 0.00 H new ATOM 327 N TRP A 25 7.540 -2.614 -1.716 1.00 0.00 N ATOM 328 CA TRP A 25 6.217 -2.211 -1.252 1.00 0.00 C ATOM 329 C TRP A 25 5.214 -2.198 -2.401 1.00 0.00 C ATOM 330 O TRP A 25 5.589 -2.049 -3.565 1.00 0.00 O ATOM 331 CB TRP A 25 6.282 -0.828 -0.601 1.00 0.00 C ATOM 332 CG TRP A 25 6.856 -0.849 0.782 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.178 -0.864 1.121 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.126 -0.856 2.014 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.315 -0.880 2.489 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.069 -0.876 3.058 1.00 0.00 C ATOM 337 CE3 TRP A 25 4.765 -0.847 2.335 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.694 -0.887 4.399 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.394 -0.859 3.666 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.355 -0.878 4.684 1.00 0.00 C ATOM 0 H TRP A 25 8.023 -1.911 -2.275 1.00 0.00 H new ATOM 0 HA TRP A 25 5.883 -2.939 -0.513 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.883 -0.168 -1.226 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.278 -0.404 -0.564 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.997 -0.863 0.417 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.199 -0.893 2.997 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.017 -0.831 1.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.433 -0.902 5.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.346 -0.854 3.925 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.033 -0.886 5.715 1.00 0.00 H new ATOM 351 N GLY A 26 3.936 -2.353 -2.065 1.00 0.00 N ATOM 352 CA GLY A 26 2.896 -2.354 -3.078 1.00 0.00 C ATOM 353 C GLY A 26 1.520 -2.098 -2.493 1.00 0.00 C ATOM 354 O GLY A 26 1.223 -2.534 -1.382 1.00 0.00 O ATOM 0 H GLY A 26 3.603 -2.478 -1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.118 -1.591 -3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.896 -3.314 -3.594 1.00 0.00 H new ATOM 358 N CYS A 27 0.681 -1.388 -3.241 1.00 0.00 N ATOM 359 CA CYS A 27 -0.668 -1.072 -2.784 1.00 0.00 C ATOM 360 C CYS A 27 -1.641 -2.199 -3.125 1.00 0.00 C ATOM 361 O CYS A 27 -1.833 -2.535 -4.294 1.00 0.00 O ATOM 362 CB CYS A 27 -1.147 0.240 -3.408 1.00 0.00 C ATOM 363 SG CYS A 27 -2.566 0.995 -2.552 1.00 0.00 S ATOM 0 H CYS A 27 0.911 -1.021 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.639 -0.961 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.320 0.950 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.418 0.058 -4.448 1.00 0.00 H new ATOM 368 N CYS A 28 -2.254 -2.776 -2.094 1.00 0.00 N ATOM 369 CA CYS A 28 -3.209 -3.864 -2.279 1.00 0.00 C ATOM 370 C CYS A 28 -4.365 -3.749 -1.284 1.00 0.00 C ATOM 371 O CYS A 28 -4.168 -3.328 -0.145 1.00 0.00 O ATOM 372 CB CYS A 28 -2.514 -5.217 -2.115 1.00 0.00 C ATOM 373 SG CYS A 28 -1.459 -5.677 -3.509 1.00 0.00 S ATOM 0 H CYS A 28 -2.106 -2.507 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.612 -3.791 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.910 -5.196 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.272 -5.988 -1.976 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.258 -4.637 -4.263 1.00 0.00 H new ATOM 379 N PRO A 29 -5.591 -4.121 -1.705 1.00 0.00 N ATOM 380 CA PRO A 29 -6.779 -4.053 -0.844 1.00 0.00 C ATOM 381 C PRO A 29 -6.565 -4.731 0.505 1.00 0.00 C ATOM 382 O PRO A 29 -5.717 -5.612 0.642 1.00 0.00 O ATOM 383 CB PRO A 29 -7.844 -4.797 -1.652 1.00 0.00 C ATOM 384 CG PRO A 29 -7.418 -4.644 -3.069 1.00 0.00 C ATOM 385 CD PRO A 29 -5.914 -4.632 -3.052 1.00 0.00 C ATOM 0 HA PRO A 29 -7.045 -3.024 -0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.897 -5.847 -1.365 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.834 -4.372 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.795 -5.464 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.811 -3.722 -3.497 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.502 -5.628 -3.213 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.508 -3.989 -3.833 1.00 0.00 H new ATOM 393 N MET A 30 -7.346 -4.313 1.498 1.00 0.00 N ATOM 394 CA MET A 30 -7.247 -4.877 2.840 1.00 0.00 C ATOM 395 C MET A 30 -8.139 -6.111 2.977 1.00 0.00 C ATOM 396 O MET A 30 -9.347 -6.039 2.750 1.00 0.00 O ATOM 397 CB MET A 30 -7.641 -3.832 3.889 1.00 0.00 C ATOM 398 CG MET A 30 -7.342 -2.400 3.470 1.00 0.00 C ATOM 399 SD MET A 30 -7.704 -1.206 4.771 1.00 0.00 S ATOM 400 CE MET A 30 -8.779 -0.068 3.900 1.00 0.00 C ATOM 0 H MET A 30 -8.054 -3.586 1.398 1.00 0.00 H new ATOM 0 HA MET A 30 -6.212 -5.175 3.006 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.707 -3.925 4.098 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.114 -4.047 4.818 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.292 -2.319 3.190 1.00 0.00 H new ATOM 0 HG3 MET A 30 -7.928 -2.155 2.584 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.088 0.730 4.575 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.245 0.361 3.052 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.660 -0.601 3.542 1.00 0.00 H new ATOM 410 N PRO A 31 -7.555 -7.266 3.349 1.00 0.00 N ATOM 411 CA PRO A 31 -8.304 -8.514 3.513 1.00 0.00 C ATOM 412 C PRO A 31 -9.210 -8.487 4.739 1.00 0.00 C ATOM 413 O PRO A 31 -9.952 -9.436 4.997 1.00 0.00 O ATOM 414 CB PRO A 31 -7.214 -9.587 3.680 1.00 0.00 C ATOM 415 CG PRO A 31 -5.924 -8.910 3.346 1.00 0.00 C ATOM 416 CD PRO A 31 -6.128 -7.453 3.636 1.00 0.00 C ATOM 0 HA PRO A 31 -8.966 -8.696 2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.200 -9.975 4.698 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.394 -10.434 3.018 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.106 -9.315 3.942 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.662 -9.066 2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.887 -7.208 4.670 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.502 -6.823 3.005 1.00 0.00 H new