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 121:sc= 0.509 USER MOD Set 1.2: A 17 CYS SG : rot -45:sc= -4.49! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.44! C(o=-7.1!,f=-9.9!) USER MOD Set 1.4: A 28 CYS SG : rot 144:sc= 0.97 USER MOD Set 1.5: A 31 CYS SG : rot -33:sc= -1.69 USER MOD Single : A 11 SER OG : rot 17:sc= 0.139 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= -0.116 (180deg=-0.587) USER MOD Single : A 25 SER OG : rot 180:sc= -0.186 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -0.0971 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.815 4.286 11.822 1.00 0.00 N ATOM 103 CA SER A 11 1.696 3.125 11.761 1.00 0.00 C ATOM 104 C SER A 11 0.887 1.832 11.723 1.00 0.00 C ATOM 105 O SER A 11 -0.022 1.632 12.528 1.00 0.00 O ATOM 106 CB SER A 11 2.643 3.113 12.962 1.00 0.00 C ATOM 107 OG SER A 11 1.958 2.747 14.148 1.00 0.00 O ATOM 0 HA SER A 11 2.284 3.193 10.846 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.459 2.414 12.779 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.090 4.099 13.086 1.00 0.00 H new ATOM 0 HG SER A 11 1.103 2.328 13.916 1.00 0.00 H new ATOM 113 N TRP A 12 1.226 0.958 10.783 1.00 0.00 N ATOM 114 CA TRP A 12 0.532 -0.317 10.639 1.00 0.00 C ATOM 115 C TRP A 12 1.376 -1.461 11.190 1.00 0.00 C ATOM 116 O TRP A 12 2.471 -1.730 10.696 1.00 0.00 O ATOM 117 CB TRP A 12 0.196 -0.576 9.170 1.00 0.00 C ATOM 118 CG TRP A 12 1.379 -0.448 8.259 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.921 0.709 7.776 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.166 -1.517 7.720 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.996 0.424 6.969 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.168 -0.934 6.920 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.122 -2.909 7.838 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.115 -1.697 6.241 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.062 -3.664 7.164 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.048 -3.057 6.374 1.00 0.00 C ATOM 0 H TRP A 12 1.977 1.108 10.109 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.394 -0.265 11.212 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.223 -1.578 9.072 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.576 0.125 8.852 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.558 1.702 7.996 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.573 1.112 6.485 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.367 -3.386 8.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.875 -1.232 5.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.037 -4.741 7.247 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.769 -3.675 5.860 1.00 0.00 H new ATOM 137 N ASP A 13 0.860 -2.132 12.214 1.00 0.00 N ATOM 138 CA ASP A 13 1.567 -3.249 12.830 1.00 0.00 C ATOM 139 C ASP A 13 1.641 -4.438 11.877 1.00 0.00 C ATOM 140 O ASP A 13 0.618 -5.017 11.509 1.00 0.00 O ATOM 141 CB ASP A 13 0.874 -3.663 14.130 1.00 0.00 C ATOM 142 CG ASP A 13 -0.630 -3.769 13.976 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.289 -2.716 13.855 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.148 -4.906 13.977 1.00 0.00 O ATOM 0 H ASP A 13 -0.045 -1.922 12.635 1.00 0.00 H new ATOM 0 HA ASP A 13 2.583 -2.925 13.056 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.271 -4.623 14.460 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.106 -2.937 14.909 1.00 0.00 H new ATOM 149 N CYS A 14 2.857 -4.796 11.480 1.00 0.00 N ATOM 150 CA CYS A 14 3.065 -5.915 10.569 1.00 0.00 C ATOM 151 C CYS A 14 2.646 -7.231 11.218 1.00 0.00 C ATOM 152 O CYS A 14 3.304 -7.718 12.136 1.00 0.00 O ATOM 153 CB CYS A 14 4.534 -5.988 10.145 1.00 0.00 C ATOM 154 SG CYS A 14 4.933 -7.419 9.091 1.00 0.00 S ATOM 0 H CYS A 14 3.714 -4.327 11.775 1.00 0.00 H new ATOM 0 HA CYS A 14 2.446 -5.752 9.687 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.793 -5.074 9.611 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.158 -6.023 11.038 1.00 0.00 H new ATOM 0 HG CYS A 14 5.409 -7.002 7.956 1.00 0.00 H new ATOM 159 N GLU A 15 1.547 -7.800 10.732 1.00 0.00 N ATOM 160 CA GLU A 15 1.040 -9.058 11.266 1.00 0.00 C ATOM 161 C GLU A 15 1.858 -10.238 10.748 1.00 0.00 C ATOM 162 O GLU A 15 1.503 -11.397 10.965 1.00 0.00 O ATOM 163 CB GLU A 15 -0.432 -9.241 10.890 1.00 0.00 C ATOM 164 CG GLU A 15 -0.660 -9.437 9.400 1.00 0.00 C ATOM 165 CD GLU A 15 -0.875 -8.128 8.666 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.505 -7.219 9.247 1.00 0.00 O ATOM 167 OE2 GLU A 15 -0.414 -8.012 7.512 1.00 0.00 O ATOM 0 H GLU A 15 0.992 -7.410 9.970 1.00 0.00 H new ATOM 0 HA GLU A 15 1.129 -9.024 12.352 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.831 -10.102 11.426 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.995 -8.369 11.223 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.198 -9.954 8.970 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.527 -10.080 9.250 1.00 0.00 H new ATOM 174 N LEU A 16 2.955 -9.933 10.063 1.00 0.00 N ATOM 175 CA LEU A 16 3.825 -10.967 9.514 1.00 0.00 C ATOM 176 C LEU A 16 4.953 -11.302 10.484 1.00 0.00 C ATOM 177 O LEU A 16 5.119 -12.454 10.886 1.00 0.00 O ATOM 178 CB LEU A 16 4.408 -10.512 8.175 1.00 0.00 C ATOM 179 CG LEU A 16 4.751 -11.622 7.180 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.678 -12.644 7.820 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.483 -12.293 6.672 1.00 0.00 C ATOM 0 H LEU A 16 3.263 -8.979 9.875 1.00 0.00 H new ATOM 0 HA LEU A 16 3.227 -11.865 9.358 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.696 -9.835 7.703 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.312 -9.936 8.372 1.00 0.00 H new ATOM 0 HG LEU A 16 5.267 -11.176 6.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.911 -13.426 7.098 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.599 -12.153 8.134 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.189 -13.086 8.688 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.746 -13.080 5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.939 -12.726 7.512 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.854 -11.554 6.175 1.00 0.00 H new ATOM 193 N CYS A 17 5.725 -10.288 10.859 1.00 0.00 N ATOM 194 CA CYS A 17 6.837 -10.473 11.784 1.00 0.00 C ATOM 195 C CYS A 17 6.586 -9.727 13.092 1.00 0.00 C ATOM 196 O CYS A 17 7.472 -9.627 13.942 1.00 0.00 O ATOM 197 CB CYS A 17 8.142 -9.988 11.150 1.00 0.00 C ATOM 198 SG CYS A 17 8.143 -8.220 10.711 1.00 0.00 S ATOM 0 H CYS A 17 5.601 -9.328 10.536 1.00 0.00 H new ATOM 0 HA CYS A 17 6.921 -11.537 12.003 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.963 -10.180 11.841 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.337 -10.574 10.252 1.00 0.00 H new ATOM 0 HG CYS A 17 7.027 -7.920 10.116 1.00 0.00 H new ATOM 203 N LEU A 18 5.374 -9.205 13.246 1.00 0.00 N ATOM 204 CA LEU A 18 5.006 -8.468 14.449 1.00 0.00 C ATOM 205 C LEU A 18 5.956 -7.299 14.685 1.00 0.00 C ATOM 206 O LEU A 18 6.455 -7.103 15.793 1.00 0.00 O ATOM 207 CB LEU A 18 5.014 -9.399 15.663 1.00 0.00 C ATOM 208 CG LEU A 18 3.880 -10.422 15.733 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.544 -9.725 15.936 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.853 -11.274 14.472 1.00 0.00 C ATOM 0 H LEU A 18 4.630 -9.279 12.553 1.00 0.00 H new ATOM 0 HA LEU A 18 4.000 -8.071 14.308 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.962 -9.936 15.677 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.981 -8.787 16.565 1.00 0.00 H new ATOM 0 HG LEU A 18 4.058 -11.076 16.586 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.749 -10.469 15.983 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.567 -9.159 16.867 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.357 -9.047 15.103 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.040 -11.997 14.539 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.699 -10.634 13.603 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.801 -11.803 14.370 1.00 0.00 H new ATOM 222 N VAL A 19 6.201 -6.521 13.634 1.00 0.00 N ATOM 223 CA VAL A 19 7.089 -5.369 13.727 1.00 0.00 C ATOM 224 C VAL A 19 6.403 -4.105 13.221 1.00 0.00 C ATOM 225 O VAL A 19 6.071 -3.997 12.041 1.00 0.00 O ATOM 226 CB VAL A 19 8.385 -5.592 12.925 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.158 -4.290 12.784 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.242 -6.662 13.584 1.00 0.00 C ATOM 0 H VAL A 19 5.797 -6.668 12.709 1.00 0.00 H new ATOM 0 HA VAL A 19 7.339 -5.247 14.781 1.00 0.00 H new ATOM 0 HB VAL A 19 8.118 -5.937 11.926 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.070 -4.468 12.215 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.543 -3.556 12.263 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.416 -3.911 13.773 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.153 -6.806 13.004 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.501 -6.349 14.595 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.686 -7.599 13.626 1.00 0.00 H new ATOM 238 N GLN A 20 6.195 -3.150 14.122 1.00 0.00 N ATOM 239 CA GLN A 20 5.548 -1.893 13.767 1.00 0.00 C ATOM 240 C GLN A 20 6.274 -1.215 12.610 1.00 0.00 C ATOM 241 O GLN A 20 7.478 -1.394 12.430 1.00 0.00 O ATOM 242 CB GLN A 20 5.506 -0.957 14.976 1.00 0.00 C ATOM 243 CG GLN A 20 4.485 0.162 14.845 1.00 0.00 C ATOM 244 CD GLN A 20 4.888 1.412 15.601 1.00 0.00 C ATOM 245 OE1 GLN A 20 5.578 2.280 15.066 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.459 1.511 16.854 1.00 0.00 N ATOM 0 H GLN A 20 6.465 -3.223 15.103 1.00 0.00 H new ATOM 0 HA GLN A 20 4.528 -2.115 13.452 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.281 -1.540 15.869 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.494 -0.521 15.121 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.353 0.406 13.791 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.521 -0.186 15.215 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.889 0.768 17.258 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.699 2.330 17.412 1.00 0.00 H new ATOM 255 N ASN A 21 5.533 -0.437 11.827 1.00 0.00 N ATOM 256 CA ASN A 21 6.107 0.267 10.686 1.00 0.00 C ATOM 257 C ASN A 21 5.503 1.661 10.547 1.00 0.00 C ATOM 258 O ASN A 21 4.324 1.871 10.835 1.00 0.00 O ATOM 259 CB ASN A 21 5.877 -0.530 9.400 1.00 0.00 C ATOM 260 CG ASN A 21 6.888 -1.647 9.225 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.789 -1.558 8.390 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.742 -2.706 10.013 1.00 0.00 N ATOM 0 H ASN A 21 4.534 -0.278 11.962 1.00 0.00 H new ATOM 0 HA ASN A 21 7.179 0.369 10.856 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.872 -0.952 9.412 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.931 0.143 8.544 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.392 -3.489 9.940 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.980 -2.736 10.691 1.00 0.00 H new ATOM 269 N LYS A 22 6.318 2.612 10.104 1.00 0.00 N ATOM 270 CA LYS A 22 5.866 3.986 9.924 1.00 0.00 C ATOM 271 C LYS A 22 4.718 4.055 8.922 1.00 0.00 C ATOM 272 O LYS A 22 4.788 3.467 7.843 1.00 0.00 O ATOM 273 CB LYS A 22 7.024 4.869 9.451 1.00 0.00 C ATOM 274 CG LYS A 22 8.111 5.056 10.495 1.00 0.00 C ATOM 275 CD LYS A 22 8.986 6.258 10.179 1.00 0.00 C ATOM 276 CE LYS A 22 9.871 6.628 11.359 1.00 0.00 C ATOM 277 NZ LYS A 22 9.071 7.016 12.553 1.00 0.00 N ATOM 0 H LYS A 22 7.297 2.456 9.863 1.00 0.00 H new ATOM 0 HA LYS A 22 5.508 4.352 10.886 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.463 4.429 8.556 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.633 5.846 9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.656 5.184 11.477 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.728 4.159 10.544 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.608 6.039 9.311 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.357 7.108 9.914 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.512 5.783 11.611 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.526 7.453 11.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.654 7.599 13.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.238 7.560 12.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.762 6.160 13.057 1.00 0.00 H new ATOM 291 N ALA A 23 3.664 4.778 9.285 1.00 0.00 N ATOM 292 CA ALA A 23 2.503 4.926 8.416 1.00 0.00 C ATOM 293 C ALA A 23 2.926 5.213 6.979 1.00 0.00 C ATOM 294 O ALA A 23 2.524 4.510 6.052 1.00 0.00 O ATOM 295 CB ALA A 23 1.595 6.033 8.932 1.00 0.00 C ATOM 0 H ALA A 23 3.590 5.271 10.175 1.00 0.00 H new ATOM 0 HA ALA A 23 1.952 3.986 8.424 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.732 6.132 8.273 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.257 5.787 9.938 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.145 6.974 8.954 1.00 0.00 H new ATOM 301 N ASP A 24 3.739 6.249 6.802 1.00 0.00 N ATOM 302 CA ASP A 24 4.217 6.628 5.478 1.00 0.00 C ATOM 303 C ASP A 24 4.742 5.413 4.721 1.00 0.00 C ATOM 304 O ASP A 24 4.502 5.264 3.523 1.00 0.00 O ATOM 305 CB ASP A 24 5.315 7.687 5.592 1.00 0.00 C ATOM 306 CG ASP A 24 4.755 9.087 5.744 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.761 9.407 5.058 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.310 9.864 6.550 1.00 0.00 O ATOM 0 H ASP A 24 4.081 6.841 7.559 1.00 0.00 H new ATOM 0 HA ASP A 24 3.377 7.045 4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.949 7.458 6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.948 7.646 4.706 1.00 0.00 H new ATOM 313 N SER A 25 5.460 4.546 5.428 1.00 0.00 N ATOM 314 CA SER A 25 6.024 3.346 4.822 1.00 0.00 C ATOM 315 C SER A 25 4.919 2.396 4.368 1.00 0.00 C ATOM 316 O SER A 25 3.957 2.151 5.096 1.00 0.00 O ATOM 317 CB SER A 25 6.949 2.635 5.812 1.00 0.00 C ATOM 318 OG SER A 25 7.908 3.530 6.347 1.00 0.00 O ATOM 0 H SER A 25 5.665 4.653 6.422 1.00 0.00 H new ATOM 0 HA SER A 25 6.602 3.647 3.948 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.359 2.204 6.621 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.456 1.810 5.312 1.00 0.00 H new ATOM 0 HG SER A 25 8.486 3.052 6.978 1.00 0.00 H new ATOM 324 N THR A 26 5.065 1.864 3.158 1.00 0.00 N ATOM 325 CA THR A 26 4.080 0.943 2.605 1.00 0.00 C ATOM 326 C THR A 26 4.499 -0.506 2.826 1.00 0.00 C ATOM 327 O THR A 26 3.661 -1.377 3.060 1.00 0.00 O ATOM 328 CB THR A 26 3.872 1.182 1.098 1.00 0.00 C ATOM 329 OG1 THR A 26 3.685 2.579 0.845 1.00 0.00 O ATOM 330 CG2 THR A 26 2.668 0.404 0.588 1.00 0.00 C ATOM 0 H THR A 26 5.856 2.055 2.543 1.00 0.00 H new ATOM 0 HA THR A 26 3.142 1.131 3.127 1.00 0.00 H new ATOM 0 HB THR A 26 4.760 0.833 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.555 2.723 -0.116 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.541 0.588 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.826 -0.661 0.756 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.774 0.727 1.121 1.00 0.00 H new ATOM 338 N LYS A 27 5.801 -0.759 2.750 1.00 0.00 N ATOM 339 CA LYS A 27 6.333 -2.103 2.943 1.00 0.00 C ATOM 340 C LYS A 27 7.021 -2.226 4.298 1.00 0.00 C ATOM 341 O LYS A 27 7.350 -1.223 4.933 1.00 0.00 O ATOM 342 CB LYS A 27 7.319 -2.449 1.825 1.00 0.00 C ATOM 343 CG LYS A 27 8.476 -1.471 1.710 1.00 0.00 C ATOM 344 CD LYS A 27 9.363 -1.794 0.519 1.00 0.00 C ATOM 345 CE LYS A 27 8.871 -1.108 -0.746 1.00 0.00 C ATOM 346 NZ LYS A 27 9.372 0.290 -0.849 1.00 0.00 N ATOM 0 H LYS A 27 6.508 -0.050 2.556 1.00 0.00 H new ATOM 0 HA LYS A 27 5.499 -2.805 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.716 -3.449 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.784 -2.479 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.088 -0.457 1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.069 -1.498 2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.385 -1.480 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.386 -2.873 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.197 -1.676 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.781 -1.105 -0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.015 0.723 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.040 0.839 -0.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.412 0.286 -0.864 1.00 0.00 H new ATOM 360 N CYS A 28 7.239 -3.462 4.736 1.00 0.00 N ATOM 361 CA CYS A 28 7.889 -3.717 6.016 1.00 0.00 C ATOM 362 C CYS A 28 9.406 -3.626 5.882 1.00 0.00 C ATOM 363 O CYS A 28 9.942 -3.577 4.774 1.00 0.00 O ATOM 364 CB CYS A 28 7.495 -5.097 6.546 1.00 0.00 C ATOM 365 SG CYS A 28 7.827 -5.334 8.321 1.00 0.00 S ATOM 0 H CYS A 28 6.975 -4.303 4.223 1.00 0.00 H new ATOM 0 HA CYS A 28 7.557 -2.956 6.722 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.432 -5.255 6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.033 -5.858 5.982 1.00 0.00 H new ATOM 0 HG CYS A 28 6.882 -6.056 8.847 1.00 0.00 H new ATOM 370 N LEU A 29 10.094 -3.604 7.018 1.00 0.00 N ATOM 371 CA LEU A 29 11.551 -3.520 7.030 1.00 0.00 C ATOM 372 C LEU A 29 12.168 -4.829 7.511 1.00 0.00 C ATOM 373 O LEU A 29 13.275 -5.189 7.110 1.00 0.00 O ATOM 374 CB LEU A 29 12.007 -2.367 7.926 1.00 0.00 C ATOM 375 CG LEU A 29 11.893 -2.603 9.433 1.00 0.00 C ATOM 376 CD1 LEU A 29 13.011 -1.885 10.172 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.534 -2.145 9.942 1.00 0.00 C ATOM 0 H LEU A 29 9.667 -3.643 7.943 1.00 0.00 H new ATOM 0 HA LEU A 29 11.889 -3.335 6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.047 -2.140 7.692 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.423 -1.483 7.672 1.00 0.00 H new ATOM 0 HG LEU A 29 11.989 -3.672 9.623 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.913 -2.064 11.243 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.975 -2.260 9.828 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.948 -0.815 9.976 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.470 -2.320 11.016 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.409 -1.081 9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.748 -2.705 9.435 1.00 0.00 H new ATOM 389 N ALA A 30 11.445 -5.538 8.370 1.00 0.00 N ATOM 390 CA ALA A 30 11.920 -6.809 8.902 1.00 0.00 C ATOM 391 C ALA A 30 11.773 -7.924 7.873 1.00 0.00 C ATOM 392 O ALA A 30 12.761 -8.522 7.445 1.00 0.00 O ATOM 393 CB ALA A 30 11.167 -7.162 10.177 1.00 0.00 C ATOM 0 H ALA A 30 10.527 -5.254 8.713 1.00 0.00 H new ATOM 0 HA ALA A 30 12.979 -6.704 9.136 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.532 -8.114 10.563 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.327 -6.382 10.922 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.102 -7.243 9.960 1.00 0.00 H new ATOM 399 N CYS A 31 10.534 -8.201 7.479 1.00 0.00 N ATOM 400 CA CYS A 31 10.257 -9.245 6.500 1.00 0.00 C ATOM 401 C CYS A 31 10.128 -8.656 5.098 1.00 0.00 C ATOM 402 O CYS A 31 10.193 -9.377 4.104 1.00 0.00 O ATOM 403 CB CYS A 31 8.976 -9.994 6.871 1.00 0.00 C ATOM 404 SG CYS A 31 7.500 -8.932 6.985 1.00 0.00 S ATOM 0 H CYS A 31 9.705 -7.716 7.823 1.00 0.00 H new ATOM 0 HA CYS A 31 11.093 -9.944 6.505 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.795 -10.771 6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.125 -10.495 7.828 1.00 0.00 H new ATOM 0 HG CYS A 31 7.844 -7.756 7.420 1.00 0.00 H new ATOM 409 N GLU A 32 9.944 -7.341 5.029 1.00 0.00 N ATOM 410 CA GLU A 32 9.805 -6.656 3.750 1.00 0.00 C ATOM 411 C GLU A 32 8.569 -7.148 3.001 1.00 0.00 C ATOM 412 O GLU A 32 8.614 -7.378 1.793 1.00 0.00 O ATOM 413 CB GLU A 32 11.054 -6.872 2.892 1.00 0.00 C ATOM 414 CG GLU A 32 12.192 -5.921 3.225 1.00 0.00 C ATOM 415 CD GLU A 32 13.134 -5.708 2.056 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.646 -6.712 1.517 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.361 -4.539 1.681 1.00 0.00 O ATOM 0 H GLU A 32 9.888 -6.730 5.844 1.00 0.00 H new ATOM 0 HA GLU A 32 9.689 -5.590 3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.400 -7.898 3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.788 -6.754 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.779 -4.961 3.534 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.753 -6.314 4.072 1.00 0.00 H new ATOM 424 N SER A 33 7.468 -7.307 3.728 1.00 0.00 N ATOM 425 CA SER A 33 6.221 -7.775 3.135 1.00 0.00 C ATOM 426 C SER A 33 5.401 -6.605 2.601 1.00 0.00 C ATOM 427 O SER A 33 5.792 -5.446 2.734 1.00 0.00 O ATOM 428 CB SER A 33 5.404 -8.558 4.165 1.00 0.00 C ATOM 429 OG SER A 33 4.546 -9.492 3.532 1.00 0.00 O ATOM 0 H SER A 33 7.414 -7.119 4.729 1.00 0.00 H new ATOM 0 HA SER A 33 6.468 -8.433 2.302 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.076 -9.080 4.846 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.814 -7.867 4.767 1.00 0.00 H new ATOM 0 HG SER A 33 4.036 -9.981 4.212 1.00 0.00 H new ATOM 435 N ALA A 34 4.260 -6.919 1.995 1.00 0.00 N ATOM 436 CA ALA A 34 3.382 -5.895 1.442 1.00 0.00 C ATOM 437 C ALA A 34 2.238 -5.578 2.399 1.00 0.00 C ATOM 438 O ALA A 34 1.599 -6.480 2.940 1.00 0.00 O ATOM 439 CB ALA A 34 2.837 -6.339 0.093 1.00 0.00 C ATOM 0 H ALA A 34 3.922 -7.874 1.875 1.00 0.00 H new ATOM 0 HA ALA A 34 3.967 -4.986 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.183 -5.565 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.665 -6.508 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.272 -7.263 0.215 1.00 0.00 H new ATOM 445 N LYS A 35 1.984 -4.290 2.604 1.00 0.00 N ATOM 446 CA LYS A 35 0.916 -3.852 3.495 1.00 0.00 C ATOM 447 C LYS A 35 -0.447 -4.285 2.965 1.00 0.00 C ATOM 448 O LYS A 35 -0.805 -4.023 1.816 1.00 0.00 O ATOM 449 CB LYS A 35 0.951 -2.331 3.659 1.00 0.00 C ATOM 450 CG LYS A 35 -0.213 -1.779 4.463 1.00 0.00 C ATOM 451 CD LYS A 35 0.066 -0.367 4.951 1.00 0.00 C ATOM 452 CE LYS A 35 -1.219 0.427 5.124 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.896 0.678 3.821 1.00 0.00 N ATOM 0 H LYS A 35 2.504 -3.530 2.165 1.00 0.00 H new ATOM 0 HA LYS A 35 1.074 -4.320 4.467 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.884 -2.048 4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.952 -1.868 2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.114 -1.781 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.407 -2.428 5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.600 -0.408 5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.717 0.143 4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.895 -0.115 5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.996 1.379 5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.514 1.510 3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.181 0.852 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.466 -0.152 3.560 1.00 0.00 H new ATOM 467 N PRO A 36 -1.227 -4.964 3.819 1.00 0.00 N ATOM 468 CA PRO A 36 -2.564 -5.446 3.458 1.00 0.00 C ATOM 469 C PRO A 36 -3.565 -4.308 3.294 1.00 0.00 C ATOM 470 O PRO A 36 -4.617 -4.477 2.677 1.00 0.00 O ATOM 471 CB PRO A 36 -2.953 -6.333 4.643 1.00 0.00 C ATOM 472 CG PRO A 36 -2.159 -5.806 5.788 1.00 0.00 C ATOM 473 CD PRO A 36 -0.865 -5.313 5.203 1.00 0.00 C ATOM 0 HA PRO A 36 -2.565 -5.966 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.023 -6.278 4.844 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.719 -7.380 4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.691 -5.000 6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.980 -6.584 6.530 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.481 -4.450 5.747 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.092 -6.080 5.235 1.00 0.00 H new