USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 14 CYS SG : rot 157:sc= 0.402 USER MOD Set 1.2: A 17 CYS SG : rot -41:sc= -4.66 USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= -3.28! C(o=-9.9!,f=-9!) USER MOD Set 1.4: A 28 CYS SG : rot 62:sc= 1.09 USER MOD Set 1.5: A 31 CYS SG : rot -38:sc= -2.55 USER MOD Set 2.1: A 11 SER OG : rot -27:sc= 0.0664 USER MOD Set 2.2: A 20 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.0378 (180deg=-0.285) USER MOD Single : A 33 SER OG : rot 180:sc=-0.00215 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.345 4.849 12.041 1.00 0.00 N ATOM 103 CA SER A 11 1.274 3.726 12.015 1.00 0.00 C ATOM 104 C SER A 11 0.531 2.411 11.798 1.00 0.00 C ATOM 105 O SER A 11 -0.574 2.219 12.305 1.00 0.00 O ATOM 106 CB SER A 11 2.071 3.665 13.319 1.00 0.00 C ATOM 107 OG SER A 11 1.209 3.545 14.438 1.00 0.00 O ATOM 0 HA SER A 11 1.963 3.876 11.184 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.756 2.818 13.291 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.680 4.564 13.419 1.00 0.00 H new ATOM 0 HG SER A 11 0.341 3.949 14.227 1.00 0.00 H new ATOM 113 N TRP A 12 1.146 1.510 11.041 1.00 0.00 N ATOM 114 CA TRP A 12 0.544 0.212 10.756 1.00 0.00 C ATOM 115 C TRP A 12 1.516 -0.920 11.069 1.00 0.00 C ATOM 116 O TRP A 12 2.586 -1.016 10.467 1.00 0.00 O ATOM 117 CB TRP A 12 0.111 0.138 9.291 1.00 0.00 C ATOM 118 CG TRP A 12 1.259 0.181 8.329 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.777 1.287 7.719 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.031 -0.933 7.866 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.824 0.928 6.904 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.000 -0.428 6.978 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.998 -2.308 8.117 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.926 -1.250 6.340 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.917 -3.122 7.483 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.871 -2.592 6.604 1.00 0.00 C ATOM 0 H TRP A 12 2.061 1.654 10.613 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.333 0.099 11.393 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.452 -0.782 9.132 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.564 0.966 9.077 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.417 2.296 7.857 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.380 1.568 6.336 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.268 -2.726 8.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.661 -0.843 5.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.900 -4.186 7.668 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.576 -3.255 6.126 1.00 0.00 H new ATOM 137 N ASP A 13 1.139 -1.774 12.014 1.00 0.00 N ATOM 138 CA ASP A 13 1.977 -2.901 12.405 1.00 0.00 C ATOM 139 C ASP A 13 1.941 -3.999 11.347 1.00 0.00 C ATOM 140 O ASP A 13 0.994 -4.092 10.565 1.00 0.00 O ATOM 141 CB ASP A 13 1.521 -3.460 13.754 1.00 0.00 C ATOM 142 CG ASP A 13 2.665 -4.052 14.553 1.00 0.00 C ATOM 143 OD1 ASP A 13 3.358 -4.946 14.023 1.00 0.00 O ATOM 144 OD2 ASP A 13 2.868 -3.622 15.708 1.00 0.00 O ATOM 0 H ASP A 13 0.258 -1.707 12.524 1.00 0.00 H new ATOM 0 HA ASP A 13 3.003 -2.544 12.497 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.051 -2.665 14.333 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.763 -4.226 13.589 1.00 0.00 H new ATOM 149 N CYS A 14 2.978 -4.829 11.327 1.00 0.00 N ATOM 150 CA CYS A 14 3.067 -5.921 10.365 1.00 0.00 C ATOM 151 C CYS A 14 2.321 -7.153 10.870 1.00 0.00 C ATOM 152 O CYS A 14 2.030 -7.270 12.059 1.00 0.00 O ATOM 153 CB CYS A 14 4.531 -6.273 10.094 1.00 0.00 C ATOM 154 SG CYS A 14 4.773 -7.438 8.716 1.00 0.00 S ATOM 0 H CYS A 14 3.770 -4.766 11.967 1.00 0.00 H new ATOM 0 HA CYS A 14 2.602 -5.592 9.436 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.081 -5.356 9.881 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.964 -6.701 10.998 1.00 0.00 H new ATOM 0 HG CYS A 14 5.977 -7.307 8.243 1.00 0.00 H new ATOM 159 N GLU A 15 2.016 -8.069 9.955 1.00 0.00 N ATOM 160 CA GLU A 15 1.304 -9.291 10.308 1.00 0.00 C ATOM 161 C GLU A 15 2.206 -10.512 10.148 1.00 0.00 C ATOM 162 O GLU A 15 1.958 -11.563 10.740 1.00 0.00 O ATOM 163 CB GLU A 15 0.055 -9.449 9.438 1.00 0.00 C ATOM 164 CG GLU A 15 -0.965 -8.339 9.630 1.00 0.00 C ATOM 165 CD GLU A 15 -2.387 -8.804 9.382 1.00 0.00 C ATOM 166 OE1 GLU A 15 -3.002 -9.358 10.316 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.884 -8.613 8.252 1.00 0.00 O ATOM 0 H GLU A 15 2.251 -7.988 8.966 1.00 0.00 H new ATOM 0 HA GLU A 15 1.004 -9.217 11.353 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.354 -9.479 8.390 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.415 -10.406 9.663 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.886 -7.950 10.645 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.733 -7.516 8.954 1.00 0.00 H new ATOM 174 N LEU A 16 3.253 -10.364 9.344 1.00 0.00 N ATOM 175 CA LEU A 16 4.193 -11.454 9.105 1.00 0.00 C ATOM 176 C LEU A 16 5.155 -11.611 10.279 1.00 0.00 C ATOM 177 O LEU A 16 5.266 -12.688 10.865 1.00 0.00 O ATOM 178 CB LEU A 16 4.979 -11.202 7.817 1.00 0.00 C ATOM 179 CG LEU A 16 5.764 -12.394 7.266 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.099 -13.702 7.666 1.00 0.00 C ATOM 181 CD2 LEU A 16 5.887 -12.296 5.752 1.00 0.00 C ATOM 0 H LEU A 16 3.473 -9.501 8.847 1.00 0.00 H new ATOM 0 HA LEU A 16 3.623 -12.377 9.001 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.282 -10.865 7.050 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.677 -10.384 7.995 1.00 0.00 H new ATOM 0 HG LEU A 16 6.766 -12.375 7.694 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.671 -14.539 7.265 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.063 -13.774 8.753 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.085 -13.732 7.267 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.448 -13.152 5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.893 -12.290 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.409 -11.376 5.488 1.00 0.00 H new ATOM 193 N CYS A 17 5.847 -10.529 10.619 1.00 0.00 N ATOM 194 CA CYS A 17 6.798 -10.545 11.723 1.00 0.00 C ATOM 195 C CYS A 17 6.228 -9.826 12.943 1.00 0.00 C ATOM 196 O CYS A 17 6.835 -9.821 14.015 1.00 0.00 O ATOM 197 CB CYS A 17 8.114 -9.888 11.301 1.00 0.00 C ATOM 198 SG CYS A 17 7.947 -8.146 10.795 1.00 0.00 S ATOM 0 H CYS A 17 5.767 -9.629 10.145 1.00 0.00 H new ATOM 0 HA CYS A 17 6.987 -11.585 11.990 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.820 -9.948 12.129 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.543 -10.456 10.475 1.00 0.00 H new ATOM 0 HG CYS A 17 6.868 -8.002 10.084 1.00 0.00 H new ATOM 203 N LEU A 18 5.057 -9.222 12.772 1.00 0.00 N ATOM 204 CA LEU A 18 4.403 -8.500 13.858 1.00 0.00 C ATOM 205 C LEU A 18 5.266 -7.336 14.336 1.00 0.00 C ATOM 206 O LEU A 18 5.245 -6.977 15.513 1.00 0.00 O ATOM 207 CB LEU A 18 4.114 -9.447 15.024 1.00 0.00 C ATOM 208 CG LEU A 18 3.023 -10.492 14.785 1.00 0.00 C ATOM 209 CD1 LEU A 18 1.730 -9.824 14.344 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.479 -11.511 13.750 1.00 0.00 C ATOM 0 H LEU A 18 4.541 -9.218 11.892 1.00 0.00 H new ATOM 0 HA LEU A 18 3.462 -8.100 13.480 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.037 -9.967 15.281 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.833 -8.849 15.891 1.00 0.00 H new ATOM 0 HG LEU A 18 2.836 -11.014 15.723 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.966 -10.584 14.179 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.394 -9.134 15.118 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.902 -9.275 13.418 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.691 -12.247 13.592 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.695 -11.003 12.810 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.379 -12.013 14.106 1.00 0.00 H new ATOM 222 N VAL A 19 6.022 -6.749 13.414 1.00 0.00 N ATOM 223 CA VAL A 19 6.890 -5.623 13.739 1.00 0.00 C ATOM 224 C VAL A 19 6.284 -4.308 13.264 1.00 0.00 C ATOM 225 O VAL A 19 5.858 -4.189 12.116 1.00 0.00 O ATOM 226 CB VAL A 19 8.286 -5.790 13.111 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.155 -4.579 13.411 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.945 -7.067 13.609 1.00 0.00 C ATOM 0 H VAL A 19 6.051 -7.035 12.435 1.00 0.00 H new ATOM 0 HA VAL A 19 6.989 -5.603 14.824 1.00 0.00 H new ATOM 0 HB VAL A 19 8.172 -5.866 12.030 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.138 -4.715 12.959 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.687 -3.685 12.999 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.264 -4.468 14.490 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.931 -7.169 13.155 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.048 -7.024 14.693 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.330 -7.924 13.336 1.00 0.00 H new ATOM 238 N GLN A 20 6.250 -3.322 14.155 1.00 0.00 N ATOM 239 CA GLN A 20 5.696 -2.014 13.826 1.00 0.00 C ATOM 240 C GLN A 20 6.389 -1.421 12.604 1.00 0.00 C ATOM 241 O GLN A 20 7.532 -1.761 12.300 1.00 0.00 O ATOM 242 CB GLN A 20 5.835 -1.064 15.017 1.00 0.00 C ATOM 243 CG GLN A 20 4.856 0.099 14.984 1.00 0.00 C ATOM 244 CD GLN A 20 3.508 -0.256 15.579 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.344 -1.315 16.187 1.00 0.00 O ATOM 246 NE2 GLN A 20 2.533 0.628 15.406 1.00 0.00 N ATOM 0 H GLN A 20 6.599 -3.404 15.110 1.00 0.00 H new ATOM 0 HA GLN A 20 4.639 -2.143 13.594 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.688 -1.626 15.939 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.852 -0.672 15.042 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.280 0.941 15.531 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.719 0.425 13.953 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.713 1.493 14.896 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.604 0.443 15.783 1.00 0.00 H new ATOM 255 N ASN A 21 5.689 -0.533 11.905 1.00 0.00 N ATOM 256 CA ASN A 21 6.238 0.107 10.715 1.00 0.00 C ATOM 257 C ASN A 21 5.743 1.545 10.594 1.00 0.00 C ATOM 258 O ASN A 21 4.680 1.893 11.107 1.00 0.00 O ATOM 259 CB ASN A 21 5.853 -0.684 9.463 1.00 0.00 C ATOM 260 CG ASN A 21 6.557 -2.025 9.387 1.00 0.00 C ATOM 261 OD1 ASN A 21 5.902 -3.066 9.889 1.00 0.00 O flip ATOM 262 ND2 ASN A 21 7.675 -2.124 8.883 1.00 0.00 N flip ATOM 0 H ASN A 21 4.741 -0.240 12.142 1.00 0.00 H new ATOM 0 HA ASN A 21 7.324 0.122 10.808 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.775 -0.842 9.454 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.097 -0.098 8.577 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.141 -1.297 8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.136 -3.033 8.839 1.00 0.00 H new ATOM 269 N LYS A 22 6.522 2.377 9.910 1.00 0.00 N ATOM 270 CA LYS A 22 6.164 3.777 9.719 1.00 0.00 C ATOM 271 C LYS A 22 4.938 3.908 8.822 1.00 0.00 C ATOM 272 O LYS A 22 4.815 3.208 7.816 1.00 0.00 O ATOM 273 CB LYS A 22 7.339 4.546 9.110 1.00 0.00 C ATOM 274 CG LYS A 22 8.506 4.730 10.064 1.00 0.00 C ATOM 275 CD LYS A 22 8.373 6.014 10.866 1.00 0.00 C ATOM 276 CE LYS A 22 9.720 6.483 11.394 1.00 0.00 C ATOM 277 NZ LYS A 22 10.480 7.251 10.368 1.00 0.00 N ATOM 0 H LYS A 22 7.406 2.105 9.479 1.00 0.00 H new ATOM 0 HA LYS A 22 5.925 4.201 10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.686 4.018 8.222 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.990 5.526 8.783 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.559 3.879 10.743 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.439 4.747 9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.936 6.792 10.240 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.690 5.854 11.700 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.568 7.106 12.275 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.307 5.621 11.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.392 7.553 10.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.647 6.649 9.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.932 8.088 10.084 1.00 0.00 H new ATOM 291 N ALA A 23 4.033 4.808 9.191 1.00 0.00 N ATOM 292 CA ALA A 23 2.818 5.032 8.418 1.00 0.00 C ATOM 293 C ALA A 23 3.142 5.310 6.954 1.00 0.00 C ATOM 294 O ALA A 23 2.718 4.574 6.063 1.00 0.00 O ATOM 295 CB ALA A 23 2.019 6.183 9.011 1.00 0.00 C ATOM 0 H ALA A 23 4.118 5.394 10.021 1.00 0.00 H new ATOM 0 HA ALA A 23 2.216 4.125 8.464 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.114 6.339 8.423 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.747 5.945 10.039 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.622 7.091 8.996 1.00 0.00 H new ATOM 301 N ASP A 24 3.896 6.377 6.712 1.00 0.00 N ATOM 302 CA ASP A 24 4.278 6.752 5.356 1.00 0.00 C ATOM 303 C ASP A 24 4.682 5.525 4.546 1.00 0.00 C ATOM 304 O ASP A 24 4.238 5.343 3.413 1.00 0.00 O ATOM 305 CB ASP A 24 5.428 7.760 5.387 1.00 0.00 C ATOM 306 CG ASP A 24 5.984 8.047 4.006 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.683 7.172 3.453 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.719 9.147 3.478 1.00 0.00 O ATOM 0 H ASP A 24 4.255 6.997 7.438 1.00 0.00 H new ATOM 0 HA ASP A 24 3.415 7.213 4.876 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.080 8.690 5.836 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.225 7.378 6.024 1.00 0.00 H new ATOM 313 N SER A 25 5.528 4.686 5.135 1.00 0.00 N ATOM 314 CA SER A 25 5.997 3.478 4.466 1.00 0.00 C ATOM 315 C SER A 25 4.828 2.559 4.123 1.00 0.00 C ATOM 316 O SER A 25 3.804 2.555 4.807 1.00 0.00 O ATOM 317 CB SER A 25 7.001 2.736 5.351 1.00 0.00 C ATOM 318 OG SER A 25 8.163 3.517 5.568 1.00 0.00 O ATOM 0 H SER A 25 5.903 4.820 6.074 1.00 0.00 H new ATOM 0 HA SER A 25 6.489 3.773 3.539 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.538 2.494 6.308 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.276 1.792 4.882 1.00 0.00 H new ATOM 0 HG SER A 25 8.788 3.022 6.138 1.00 0.00 H new ATOM 324 N THR A 26 4.989 1.779 3.058 1.00 0.00 N ATOM 325 CA THR A 26 3.949 0.857 2.622 1.00 0.00 C ATOM 326 C THR A 26 4.335 -0.588 2.920 1.00 0.00 C ATOM 327 O THR A 26 3.484 -1.414 3.251 1.00 0.00 O ATOM 328 CB THR A 26 3.666 1.000 1.115 1.00 0.00 C ATOM 329 OG1 THR A 26 2.639 0.084 0.720 1.00 0.00 O ATOM 330 CG2 THR A 26 4.925 0.741 0.301 1.00 0.00 C ATOM 0 H THR A 26 5.831 1.768 2.482 1.00 0.00 H new ATOM 0 HA THR A 26 3.047 1.112 3.179 1.00 0.00 H new ATOM 0 HB THR A 26 3.334 2.021 0.925 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.464 0.182 -0.239 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.700 0.848 -0.760 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.695 1.459 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.283 -0.270 0.496 1.00 0.00 H new ATOM 338 N LYS A 27 5.624 -0.887 2.800 1.00 0.00 N ATOM 339 CA LYS A 27 6.124 -2.232 3.059 1.00 0.00 C ATOM 340 C LYS A 27 6.778 -2.315 4.434 1.00 0.00 C ATOM 341 O LYS A 27 6.961 -1.300 5.108 1.00 0.00 O ATOM 342 CB LYS A 27 7.130 -2.640 1.979 1.00 0.00 C ATOM 343 CG LYS A 27 8.324 -1.706 1.877 1.00 0.00 C ATOM 344 CD LYS A 27 9.100 -1.933 0.590 1.00 0.00 C ATOM 345 CE LYS A 27 8.357 -1.375 -0.615 1.00 0.00 C ATOM 346 NZ LYS A 27 8.283 0.112 -0.580 1.00 0.00 N ATOM 0 H LYS A 27 6.341 -0.216 2.525 1.00 0.00 H new ATOM 0 HA LYS A 27 5.277 -2.918 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.485 -3.649 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.622 -2.674 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.983 -0.672 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.982 -1.860 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.079 -1.460 0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.272 -3.000 0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.858 -1.692 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.349 -1.788 -0.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.038 0.470 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.555 0.407 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.204 0.499 -0.292 1.00 0.00 H new ATOM 360 N CYS A 28 7.129 -3.529 4.846 1.00 0.00 N ATOM 361 CA CYS A 28 7.763 -3.744 6.141 1.00 0.00 C ATOM 362 C CYS A 28 9.270 -3.522 6.052 1.00 0.00 C ATOM 363 O CYS A 28 9.829 -3.408 4.960 1.00 0.00 O ATOM 364 CB CYS A 28 7.474 -5.160 6.644 1.00 0.00 C ATOM 365 SG CYS A 28 7.781 -5.393 8.424 1.00 0.00 S ATOM 0 H CYS A 28 6.985 -4.379 4.301 1.00 0.00 H new ATOM 0 HA CYS A 28 7.348 -3.023 6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.434 -5.405 6.430 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.089 -5.865 6.085 1.00 0.00 H new ATOM 0 HG CYS A 28 6.997 -4.612 9.106 1.00 0.00 H new ATOM 370 N LEU A 29 9.922 -3.460 7.208 1.00 0.00 N ATOM 371 CA LEU A 29 11.365 -3.251 7.262 1.00 0.00 C ATOM 372 C LEU A 29 12.084 -4.527 7.691 1.00 0.00 C ATOM 373 O LEU A 29 13.207 -4.791 7.265 1.00 0.00 O ATOM 374 CB LEU A 29 11.700 -2.114 8.229 1.00 0.00 C ATOM 375 CG LEU A 29 11.193 -2.280 9.662 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.215 -3.027 10.506 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.879 -0.924 10.277 1.00 0.00 C ATOM 0 H LEU A 29 9.475 -3.551 8.120 1.00 0.00 H new ATOM 0 HA LEU A 29 11.706 -2.982 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.783 -1.997 8.259 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.291 -1.188 7.825 1.00 0.00 H new ATOM 0 HG LEU A 29 10.274 -2.866 9.637 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.837 -3.136 11.523 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.391 -4.013 10.076 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.150 -2.468 10.524 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.519 -1.061 11.297 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.781 -0.313 10.290 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.111 -0.425 9.686 1.00 0.00 H new ATOM 389 N ALA A 30 11.427 -5.314 8.536 1.00 0.00 N ATOM 390 CA ALA A 30 12.001 -6.564 9.019 1.00 0.00 C ATOM 391 C ALA A 30 11.890 -7.662 7.967 1.00 0.00 C ATOM 392 O ALA A 30 12.898 -8.148 7.453 1.00 0.00 O ATOM 393 CB ALA A 30 11.318 -6.995 10.309 1.00 0.00 C ATOM 0 H ALA A 30 10.497 -5.108 8.900 1.00 0.00 H new ATOM 0 HA ALA A 30 13.059 -6.395 9.220 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.757 -7.930 10.658 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.454 -6.224 11.068 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.253 -7.140 10.126 1.00 0.00 H new ATOM 399 N CYS A 31 10.659 -8.050 7.651 1.00 0.00 N ATOM 400 CA CYS A 31 10.415 -9.092 6.661 1.00 0.00 C ATOM 401 C CYS A 31 10.220 -8.489 5.273 1.00 0.00 C ATOM 402 O CYS A 31 10.318 -9.186 4.264 1.00 0.00 O ATOM 403 CB CYS A 31 9.185 -9.916 7.049 1.00 0.00 C ATOM 404 SG CYS A 31 7.627 -8.973 7.043 1.00 0.00 S ATOM 0 H CYS A 31 9.814 -7.658 8.067 1.00 0.00 H new ATOM 0 HA CYS A 31 11.288 -9.745 6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.092 -10.756 6.361 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.340 -10.335 8.043 1.00 0.00 H new ATOM 0 HG CYS A 31 7.843 -7.775 7.498 1.00 0.00 H new ATOM 409 N GLU A 32 9.943 -7.189 5.233 1.00 0.00 N ATOM 410 CA GLU A 32 9.734 -6.493 3.969 1.00 0.00 C ATOM 411 C GLU A 32 8.523 -7.056 3.231 1.00 0.00 C ATOM 412 O GLU A 32 8.538 -7.199 2.009 1.00 0.00 O ATOM 413 CB GLU A 32 10.979 -6.605 3.087 1.00 0.00 C ATOM 414 CG GLU A 32 12.161 -5.798 3.597 1.00 0.00 C ATOM 415 CD GLU A 32 12.169 -4.377 3.067 1.00 0.00 C ATOM 416 OE1 GLU A 32 11.108 -3.912 2.600 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.236 -3.730 3.120 1.00 0.00 O ATOM 0 H GLU A 32 9.858 -6.598 6.060 1.00 0.00 H new ATOM 0 HA GLU A 32 9.547 -5.442 4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.270 -7.653 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.731 -6.273 2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.138 -5.775 4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.087 -6.295 3.308 1.00 0.00 H new ATOM 424 N SER A 33 7.475 -7.375 3.984 1.00 0.00 N ATOM 425 CA SER A 33 6.256 -7.927 3.404 1.00 0.00 C ATOM 426 C SER A 33 5.305 -6.813 2.976 1.00 0.00 C ATOM 427 O SER A 33 5.507 -5.647 3.313 1.00 0.00 O ATOM 428 CB SER A 33 5.561 -8.850 4.406 1.00 0.00 C ATOM 429 OG SER A 33 4.594 -9.664 3.765 1.00 0.00 O ATOM 0 H SER A 33 7.446 -7.261 4.997 1.00 0.00 H new ATOM 0 HA SER A 33 6.532 -8.504 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.302 -9.480 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.082 -8.254 5.182 1.00 0.00 H new ATOM 0 HG SER A 33 4.165 -10.246 4.427 1.00 0.00 H new ATOM 435 N ALA A 34 4.268 -7.183 2.231 1.00 0.00 N ATOM 436 CA ALA A 34 3.285 -6.217 1.758 1.00 0.00 C ATOM 437 C ALA A 34 2.238 -5.930 2.829 1.00 0.00 C ATOM 438 O ALA A 34 1.726 -6.846 3.473 1.00 0.00 O ATOM 439 CB ALA A 34 2.618 -6.721 0.487 1.00 0.00 C ATOM 0 H ALA A 34 4.088 -8.145 1.942 1.00 0.00 H new ATOM 0 HA ALA A 34 3.806 -5.285 1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.886 -5.989 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.372 -6.868 -0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.117 -7.668 0.690 1.00 0.00 H new ATOM 445 N LYS A 35 1.923 -4.653 3.016 1.00 0.00 N ATOM 446 CA LYS A 35 0.937 -4.244 4.009 1.00 0.00 C ATOM 447 C LYS A 35 -0.471 -4.631 3.568 1.00 0.00 C ATOM 448 O LYS A 35 -0.832 -4.523 2.396 1.00 0.00 O ATOM 449 CB LYS A 35 1.013 -2.734 4.242 1.00 0.00 C ATOM 450 CG LYS A 35 0.092 -2.241 5.345 1.00 0.00 C ATOM 451 CD LYS A 35 -0.103 -0.736 5.278 1.00 0.00 C ATOM 452 CE LYS A 35 -1.301 -0.292 6.103 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.890 0.975 5.588 1.00 0.00 N ATOM 0 H LYS A 35 2.337 -3.882 2.492 1.00 0.00 H new ATOM 0 HA LYS A 35 1.162 -4.761 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.040 -2.464 4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.763 -2.219 3.314 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.875 -2.738 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.508 -2.512 6.315 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.795 -0.235 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.241 -0.432 4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.059 -1.075 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.997 -0.156 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.704 1.244 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.174 1.729 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.204 0.838 4.606 1.00 0.00 H new ATOM 467 N PRO A 36 -1.287 -5.091 4.528 1.00 0.00 N ATOM 468 CA PRO A 36 -2.669 -5.501 4.262 1.00 0.00 C ATOM 469 C PRO A 36 -3.571 -4.318 3.927 1.00 0.00 C ATOM 470 O PRO A 36 -4.791 -4.455 3.859 1.00 0.00 O ATOM 471 CB PRO A 36 -3.106 -6.150 5.578 1.00 0.00 C ATOM 472 CG PRO A 36 -2.242 -5.521 6.615 1.00 0.00 C ATOM 473 CD PRO A 36 -0.924 -5.247 5.946 1.00 0.00 C ATOM 0 HA PRO A 36 -2.738 -6.164 3.400 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.162 -5.967 5.778 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.969 -7.231 5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.689 -4.600 6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.115 -6.184 7.471 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.452 -4.347 6.341 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.221 -6.067 6.093 1.00 0.00 H new