USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 164 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 9 CYS SG : rot 128:sc= 0.0895 USER MOD Set 1.2: A 12 CYS SG : rot -69:sc= -0.497 USER MOD Set 1.3: A 16 ASN : amide:sc= -1.83! C(o=-0.54!,f=-5.4!) USER MOD Set 1.4: A 23 CYS SG : rot 7:sc= 1.21 USER MOD Set 1.5: A 26 CYS SG : rot -71:sc= -0.784 USER MOD Set 1.6: A 28 THR OG1 : rot 92:sc= 1.27 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0127 K(o=-0.013,f=-0.81!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.392 -2.211 4.998 1.00 0.00 N ATOM 99 CA TRP A 7 -2.365 -3.088 5.549 1.00 0.00 C ATOM 100 C TRP A 7 -1.256 -2.278 6.213 1.00 0.00 C ATOM 101 O TRP A 7 -0.811 -1.262 5.678 1.00 0.00 O ATOM 102 CB TRP A 7 -1.777 -3.973 4.448 1.00 0.00 C ATOM 103 CG TRP A 7 -1.532 -3.239 3.164 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.470 -2.851 2.250 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.267 -2.808 2.650 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.865 -2.205 1.200 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.514 -2.165 1.421 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.049 -2.902 3.108 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.508 -1.620 0.648 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.063 -2.361 2.341 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.788 -1.726 1.122 1.00 0.00 C ATOM 0 HA TRP A 7 -2.830 -3.721 6.305 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.838 -4.401 4.798 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.456 -4.805 4.259 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.532 -3.027 2.340 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.344 -1.818 0.387 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.270 -3.389 4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.298 -1.131 -0.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.084 -2.428 2.686 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.602 -1.312 0.545 1.00 0.00 H new ATOM 122 N ASP A 8 -0.816 -2.733 7.381 1.00 0.00 N ATOM 123 CA ASP A 8 0.242 -2.050 8.117 1.00 0.00 C ATOM 124 C ASP A 8 1.609 -2.633 7.771 1.00 0.00 C ATOM 125 O ASP A 8 1.801 -3.848 7.796 1.00 0.00 O ATOM 126 CB ASP A 8 -0.005 -2.158 9.623 1.00 0.00 C ATOM 127 CG ASP A 8 -1.355 -1.601 10.030 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.274 -1.594 9.183 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.494 -1.172 11.194 1.00 0.00 O ATOM 0 H ASP A 8 -1.175 -3.571 7.838 1.00 0.00 H new ATOM 0 HA ASP A 8 0.232 -0.999 7.828 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.059 -3.203 9.925 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.781 -1.623 10.156 1.00 0.00 H new ATOM 134 N CYS A 9 2.554 -1.757 7.446 1.00 0.00 N ATOM 135 CA CYS A 9 3.903 -2.182 7.093 1.00 0.00 C ATOM 136 C CYS A 9 4.563 -2.920 8.255 1.00 0.00 C ATOM 137 O CYS A 9 4.082 -2.871 9.387 1.00 0.00 O ATOM 138 CB CYS A 9 4.752 -0.976 6.691 1.00 0.00 C ATOM 139 SG CYS A 9 6.169 -1.386 5.623 1.00 0.00 S ATOM 0 H CYS A 9 2.410 -0.748 7.420 1.00 0.00 H new ATOM 0 HA CYS A 9 3.832 -2.865 6.246 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.118 -0.255 6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.120 -0.488 7.593 1.00 0.00 H new ATOM 0 HG CYS A 9 6.154 -0.624 4.570 1.00 0.00 H new ATOM 144 N ASP A 10 5.666 -3.600 7.967 1.00 0.00 N ATOM 145 CA ASP A 10 6.394 -4.346 8.987 1.00 0.00 C ATOM 146 C ASP A 10 7.883 -4.018 8.941 1.00 0.00 C ATOM 147 O ASP A 10 8.703 -4.716 9.540 1.00 0.00 O ATOM 148 CB ASP A 10 6.183 -5.849 8.798 1.00 0.00 C ATOM 149 CG ASP A 10 6.976 -6.403 7.631 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.611 -5.602 6.913 1.00 0.00 O ATOM 151 OD2 ASP A 10 6.961 -7.636 7.436 1.00 0.00 O ATOM 0 H ASP A 10 6.077 -3.651 7.035 1.00 0.00 H new ATOM 0 HA ASP A 10 6.006 -4.053 9.963 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.472 -6.371 9.710 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.123 -6.047 8.640 1.00 0.00 H new ATOM 156 N THR A 11 8.228 -2.953 8.224 1.00 0.00 N ATOM 157 CA THR A 11 9.618 -2.535 8.097 1.00 0.00 C ATOM 158 C THR A 11 9.780 -1.056 8.429 1.00 0.00 C ATOM 159 O THR A 11 10.717 -0.664 9.127 1.00 0.00 O ATOM 160 CB THR A 11 10.155 -2.792 6.677 1.00 0.00 C ATOM 161 OG1 THR A 11 10.752 -4.092 6.607 1.00 0.00 O ATOM 162 CG2 THR A 11 11.178 -1.737 6.286 1.00 0.00 C ATOM 0 H THR A 11 7.563 -2.364 7.722 1.00 0.00 H new ATOM 0 HA THR A 11 10.192 -3.129 8.808 1.00 0.00 H new ATOM 0 HB THR A 11 9.318 -2.739 5.981 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.090 -4.249 5.700 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.543 -1.940 5.279 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.713 -0.752 6.312 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.013 -1.762 6.986 1.00 0.00 H new ATOM 170 N CYS A 12 8.862 -0.238 7.926 1.00 0.00 N ATOM 171 CA CYS A 12 8.902 1.199 8.169 1.00 0.00 C ATOM 172 C CYS A 12 7.758 1.628 9.082 1.00 0.00 C ATOM 173 O CYS A 12 7.699 2.777 9.525 1.00 0.00 O ATOM 174 CB CYS A 12 8.827 1.964 6.845 1.00 0.00 C ATOM 175 SG CYS A 12 7.130 2.354 6.308 1.00 0.00 S ATOM 0 H CYS A 12 8.081 -0.546 7.347 1.00 0.00 H new ATOM 0 HA CYS A 12 9.845 1.433 8.663 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.389 2.893 6.942 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.316 1.375 6.069 1.00 0.00 H new ATOM 0 HG CYS A 12 6.519 1.257 5.971 1.00 0.00 H new ATOM 180 N LEU A 13 6.850 0.699 9.362 1.00 0.00 N ATOM 181 CA LEU A 13 5.707 0.980 10.224 1.00 0.00 C ATOM 182 C LEU A 13 4.823 2.065 9.618 1.00 0.00 C ATOM 183 O LEU A 13 4.907 3.234 9.998 1.00 0.00 O ATOM 184 CB LEU A 13 6.184 1.411 11.611 1.00 0.00 C ATOM 185 CG LEU A 13 6.425 0.284 12.618 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.824 -0.287 12.454 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.212 0.785 14.039 1.00 0.00 C ATOM 0 H LEU A 13 6.883 -0.256 9.004 1.00 0.00 H new ATOM 0 HA LEU A 13 5.119 0.067 10.316 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.111 1.973 11.496 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.446 2.095 12.031 1.00 0.00 H new ATOM 0 HG LEU A 13 5.706 -0.512 12.424 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.978 -1.087 13.178 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.939 -0.684 11.445 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.560 0.500 12.621 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.387 -0.029 14.742 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.907 1.599 14.246 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.189 1.145 14.148 1.00 0.00 H new ATOM 199 N VAL A 14 3.973 1.671 8.675 1.00 0.00 N ATOM 200 CA VAL A 14 3.070 2.610 8.018 1.00 0.00 C ATOM 201 C VAL A 14 1.887 1.884 7.387 1.00 0.00 C ATOM 202 O VAL A 14 2.058 0.868 6.714 1.00 0.00 O ATOM 203 CB VAL A 14 3.798 3.423 6.932 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.796 4.085 6.000 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.713 4.459 7.567 1.00 0.00 C ATOM 0 H VAL A 14 3.890 0.708 8.349 1.00 0.00 H new ATOM 0 HA VAL A 14 2.707 3.291 8.788 1.00 0.00 H new ATOM 0 HB VAL A 14 4.412 2.742 6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.329 4.655 5.239 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.186 3.320 5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.154 4.755 6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.220 5.025 6.785 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.122 5.138 8.182 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.454 3.957 8.190 1.00 0.00 H new ATOM 215 N GLN A 15 0.688 2.412 7.611 1.00 0.00 N ATOM 216 CA GLN A 15 -0.524 1.814 7.064 1.00 0.00 C ATOM 217 C GLN A 15 -0.769 2.290 5.635 1.00 0.00 C ATOM 218 O GLN A 15 -0.468 3.432 5.291 1.00 0.00 O ATOM 219 CB GLN A 15 -1.728 2.158 7.941 1.00 0.00 C ATOM 220 CG GLN A 15 -1.580 1.701 9.384 1.00 0.00 C ATOM 221 CD GLN A 15 -2.884 1.767 10.154 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.395 0.747 10.620 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.431 2.969 10.291 1.00 0.00 N ATOM 0 H GLN A 15 0.530 3.252 8.167 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.391 0.732 7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.883 3.237 7.924 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.621 1.701 7.514 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.204 0.678 9.400 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.836 2.322 9.883 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.973 3.787 9.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.309 3.075 10.799 1.00 0.00 H new ATOM 232 N ASN A 16 -1.315 1.405 4.807 1.00 0.00 N ATOM 233 CA ASN A 16 -1.600 1.734 3.415 1.00 0.00 C ATOM 234 C ASN A 16 -2.897 1.076 2.955 1.00 0.00 C ATOM 235 O ASN A 16 -3.248 -0.013 3.407 1.00 0.00 O ATOM 236 CB ASN A 16 -0.443 1.291 2.518 1.00 0.00 C ATOM 237 CG ASN A 16 0.894 1.337 3.232 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.770 2.128 2.883 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.057 0.488 4.240 1.00 0.00 N ATOM 0 H ASN A 16 -1.569 0.454 5.076 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.716 2.815 3.339 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.628 0.276 2.165 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.404 1.932 1.638 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.935 0.475 4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.304 -0.151 4.496 1.00 0.00 H new ATOM 246 N LYS A 17 -3.605 1.746 2.051 1.00 0.00 N ATOM 247 CA LYS A 17 -4.863 1.226 1.526 1.00 0.00 C ATOM 248 C LYS A 17 -4.643 -0.095 0.796 1.00 0.00 C ATOM 249 O LYS A 17 -3.607 -0.319 0.168 1.00 0.00 O ATOM 250 CB LYS A 17 -5.503 2.245 0.581 1.00 0.00 C ATOM 251 CG LYS A 17 -4.923 2.220 -0.823 1.00 0.00 C ATOM 252 CD LYS A 17 -5.766 3.037 -1.788 1.00 0.00 C ATOM 253 CE LYS A 17 -5.286 4.478 -1.865 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.204 5.326 -2.675 1.00 0.00 N ATOM 0 H LYS A 17 -3.329 2.650 1.667 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.534 1.048 2.366 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.575 2.054 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.378 3.244 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.906 2.612 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.861 1.190 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.726 2.586 -2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.808 3.016 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.206 4.888 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.287 4.505 -2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.842 6.301 -2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.261 4.950 -3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.151 5.321 -2.245 1.00 0.00 H new ATOM 268 N PRO A 18 -5.639 -0.989 0.875 1.00 0.00 N ATOM 269 CA PRO A 18 -5.579 -2.301 0.225 1.00 0.00 C ATOM 270 C PRO A 18 -5.660 -2.200 -1.294 1.00 0.00 C ATOM 271 O PRO A 18 -5.437 -3.180 -2.003 1.00 0.00 O ATOM 272 CB PRO A 18 -6.807 -3.028 0.780 1.00 0.00 C ATOM 273 CG PRO A 18 -7.753 -1.941 1.154 1.00 0.00 C ATOM 274 CD PRO A 18 -6.902 -0.788 1.605 1.00 0.00 C ATOM 0 HA PRO A 18 -4.637 -2.812 0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.243 -3.694 0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.548 -3.641 1.643 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.376 -1.657 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.425 -2.265 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.360 0.170 1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.749 -0.800 2.684 1.00 0.00 H new ATOM 282 N GLU A 19 -5.981 -1.007 -1.787 1.00 0.00 N ATOM 283 CA GLU A 19 -6.092 -0.780 -3.223 1.00 0.00 C ATOM 284 C GLU A 19 -4.738 -0.408 -3.822 1.00 0.00 C ATOM 285 O GLU A 19 -4.595 -0.299 -5.038 1.00 0.00 O ATOM 286 CB GLU A 19 -7.109 0.326 -3.510 1.00 0.00 C ATOM 287 CG GLU A 19 -6.890 1.026 -4.840 1.00 0.00 C ATOM 288 CD GLU A 19 -6.925 0.069 -6.015 1.00 0.00 C ATOM 289 OE1 GLU A 19 -7.043 -1.153 -5.784 1.00 0.00 O ATOM 290 OE2 GLU A 19 -6.836 0.542 -7.168 1.00 0.00 O ATOM 0 H GLU A 19 -6.168 -0.184 -1.214 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.433 -1.706 -3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.112 -0.102 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.065 1.064 -2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.656 1.789 -4.975 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.928 1.539 -4.822 1.00 0.00 H new ATOM 297 N ALA A 20 -3.749 -0.214 -2.956 1.00 0.00 N ATOM 298 CA ALA A 20 -2.407 0.144 -3.397 1.00 0.00 C ATOM 299 C ALA A 20 -1.595 -1.098 -3.750 1.00 0.00 C ATOM 300 O ALA A 20 -2.032 -2.224 -3.511 1.00 0.00 O ATOM 301 CB ALA A 20 -1.696 0.953 -2.323 1.00 0.00 C ATOM 0 H ALA A 20 -3.852 -0.299 -1.945 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.498 0.754 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.695 1.213 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.259 1.864 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.624 0.362 -1.410 1.00 0.00 H new ATOM 307 N ILE A 21 -0.414 -0.885 -4.320 1.00 0.00 N ATOM 308 CA ILE A 21 0.458 -1.988 -4.705 1.00 0.00 C ATOM 309 C ILE A 21 1.741 -1.988 -3.881 1.00 0.00 C ATOM 310 O ILE A 21 2.502 -2.956 -3.895 1.00 0.00 O ATOM 311 CB ILE A 21 0.822 -1.922 -6.201 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.123 -1.142 -6.398 1.00 0.00 C ATOM 313 CG2 ILE A 21 -0.310 -1.285 -6.993 1.00 0.00 C ATOM 314 CD1 ILE A 21 2.404 -0.792 -7.842 1.00 0.00 C ATOM 0 H ILE A 21 -0.039 0.041 -4.525 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.094 -2.908 -4.514 1.00 0.00 H new ATOM 0 HB ILE A 21 0.971 -2.937 -6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.079 -0.224 -5.812 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.953 -1.731 -6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.039 -1.245 -8.048 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.216 -1.879 -6.874 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.487 -0.274 -6.626 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.342 -0.240 -7.907 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.480 -1.707 -8.430 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.593 -0.177 -8.232 1.00 0.00 H new ATOM 326 N LYS A 22 1.975 -0.897 -3.161 1.00 0.00 N ATOM 327 CA LYS A 22 3.165 -0.771 -2.327 1.00 0.00 C ATOM 328 C LYS A 22 2.930 0.222 -1.192 1.00 0.00 C ATOM 329 O LYS A 22 1.848 0.796 -1.069 1.00 0.00 O ATOM 330 CB LYS A 22 4.359 -0.322 -3.172 1.00 0.00 C ATOM 331 CG LYS A 22 4.108 0.956 -3.951 1.00 0.00 C ATOM 332 CD LYS A 22 5.228 1.236 -4.940 1.00 0.00 C ATOM 333 CE LYS A 22 5.464 0.051 -5.864 1.00 0.00 C ATOM 334 NZ LYS A 22 6.109 0.464 -7.141 1.00 0.00 N ATOM 0 H LYS A 22 1.356 -0.086 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 22 3.381 -1.748 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.220 -0.177 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.619 -1.118 -3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.161 0.878 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.015 1.793 -3.259 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.980 2.117 -5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.145 1.464 -4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.093 -0.683 -5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.513 -0.437 -6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.253 -0.372 -7.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.497 1.145 -7.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.028 0.907 -6.938 1.00 0.00 H new ATOM 348 N CYS A 23 3.952 0.421 -0.366 1.00 0.00 N ATOM 349 CA CYS A 23 3.858 1.345 0.758 1.00 0.00 C ATOM 350 C CYS A 23 3.923 2.792 0.280 1.00 0.00 C ATOM 351 O CYS A 23 4.473 3.082 -0.783 1.00 0.00 O ATOM 352 CB CYS A 23 4.983 1.076 1.760 1.00 0.00 C ATOM 353 SG CYS A 23 4.554 1.481 3.484 1.00 0.00 S ATOM 0 H CYS A 23 4.855 -0.045 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 23 2.897 1.186 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.262 0.024 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.860 1.654 1.469 1.00 0.00 H new ATOM 0 HG CYS A 23 3.293 1.789 3.557 1.00 0.00 H new ATOM 358 N VAL A 24 3.357 3.697 1.072 1.00 0.00 N ATOM 359 CA VAL A 24 3.351 5.115 0.730 1.00 0.00 C ATOM 360 C VAL A 24 4.381 5.882 1.551 1.00 0.00 C ATOM 361 O VAL A 24 4.307 7.104 1.673 1.00 0.00 O ATOM 362 CB VAL A 24 1.962 5.741 0.957 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.695 5.924 2.442 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.848 7.065 0.218 1.00 0.00 C ATOM 0 H VAL A 24 2.897 3.474 1.955 1.00 0.00 H new ATOM 0 HA VAL A 24 3.606 5.187 -0.327 1.00 0.00 H new ATOM 0 HB VAL A 24 1.207 5.063 0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.709 6.367 2.583 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.732 4.955 2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.453 6.581 2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.860 7.493 0.389 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.610 7.753 0.584 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.991 6.899 -0.850 1.00 0.00 H new ATOM 374 N ALA A 25 5.343 5.156 2.112 1.00 0.00 N ATOM 375 CA ALA A 25 6.390 5.768 2.920 1.00 0.00 C ATOM 376 C ALA A 25 7.757 5.182 2.582 1.00 0.00 C ATOM 377 O ALA A 25 8.734 5.912 2.416 1.00 0.00 O ATOM 378 CB ALA A 25 6.089 5.590 4.400 1.00 0.00 C ATOM 0 H ALA A 25 5.418 4.143 2.021 1.00 0.00 H new ATOM 0 HA ALA A 25 6.413 6.834 2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.880 6.052 4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.136 6.063 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.035 4.527 4.635 1.00 0.00 H new ATOM 384 N CYS A 26 7.819 3.858 2.481 1.00 0.00 N ATOM 385 CA CYS A 26 9.067 3.173 2.164 1.00 0.00 C ATOM 386 C CYS A 26 9.006 2.547 0.773 1.00 0.00 C ATOM 387 O CYS A 26 10.019 2.098 0.240 1.00 0.00 O ATOM 388 CB CYS A 26 9.358 2.093 3.208 1.00 0.00 C ATOM 389 SG CYS A 26 8.347 0.588 3.026 1.00 0.00 S ATOM 0 H CYS A 26 7.020 3.238 2.614 1.00 0.00 H new ATOM 0 HA CYS A 26 9.871 3.909 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.411 1.819 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.193 2.510 4.202 1.00 0.00 H new ATOM 0 HG CYS A 26 7.119 0.846 3.366 1.00 0.00 H new ATOM 394 N GLU A 27 7.809 2.524 0.194 1.00 0.00 N ATOM 395 CA GLU A 27 7.617 1.954 -1.134 1.00 0.00 C ATOM 396 C GLU A 27 7.794 0.438 -1.107 1.00 0.00 C ATOM 397 O GLU A 27 8.305 -0.157 -2.056 1.00 0.00 O ATOM 398 CB GLU A 27 8.600 2.575 -2.128 1.00 0.00 C ATOM 399 CG GLU A 27 8.760 4.077 -1.968 1.00 0.00 C ATOM 400 CD GLU A 27 9.912 4.447 -1.054 1.00 0.00 C ATOM 401 OE1 GLU A 27 11.046 3.994 -1.314 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.678 5.191 -0.078 1.00 0.00 O ATOM 0 H GLU A 27 6.960 2.893 0.623 1.00 0.00 H new ATOM 0 HA GLU A 27 6.599 2.178 -1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.574 2.100 -2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.263 2.360 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.919 4.528 -2.947 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.836 4.497 -1.570 1.00 0.00 H new ATOM 409 N THR A 28 7.366 -0.182 -0.011 1.00 0.00 N ATOM 410 CA THR A 28 7.479 -1.627 0.143 1.00 0.00 C ATOM 411 C THR A 28 6.499 -2.355 -0.771 1.00 0.00 C ATOM 412 O THR A 28 5.388 -1.889 -1.027 1.00 0.00 O ATOM 413 CB THR A 28 7.223 -2.059 1.599 1.00 0.00 C ATOM 414 OG1 THR A 28 8.465 -2.359 2.246 1.00 0.00 O ATOM 415 CG2 THR A 28 6.311 -3.275 1.651 1.00 0.00 C ATOM 0 H THR A 28 6.938 0.294 0.783 1.00 0.00 H new ATOM 0 HA THR A 28 8.499 -1.896 -0.134 1.00 0.00 H new ATOM 0 HB THR A 28 6.733 -1.236 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.803 -1.556 2.694 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.145 -3.561 2.690 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.356 -3.034 1.184 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.777 -4.103 1.117 1.00 0.00 H new ATOM 423 N PRO A 29 6.916 -3.526 -1.274 1.00 0.00 N ATOM 424 CA PRO A 29 6.089 -4.344 -2.165 1.00 0.00 C ATOM 425 C PRO A 29 4.897 -4.966 -1.444 1.00 0.00 C ATOM 426 O PRO A 29 5.063 -5.827 -0.580 1.00 0.00 O ATOM 427 CB PRO A 29 7.052 -5.433 -2.644 1.00 0.00 C ATOM 428 CG PRO A 29 8.077 -5.531 -1.567 1.00 0.00 C ATOM 429 CD PRO A 29 8.227 -4.142 -1.010 1.00 0.00 C ATOM 0 HA PRO A 29 5.655 -3.754 -2.972 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.536 -6.383 -2.788 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.505 -5.169 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.763 -6.230 -0.792 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.024 -5.897 -1.962 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.456 -4.159 0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.033 -3.597 -1.501 1.00 0.00 H new