USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 133:sc= 0.884 USER MOD Set 1.2: A 17 CYS SG : rot -55:sc= -0.975 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.07 X(o=2.1,f=2.6) USER MOD Set 1.4: A 28 CYS SG : rot -110:sc= 0.758 USER MOD Set 1.5: A 31 CYS SG : rot -51:sc= 1.42 USER MOD Set 1.6: A 33 THR OG1 : rot 76:sc= 1.09 USER MOD Single : A 11 THR OG1 : rot -38:sc= 0.029 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 145:sc= 1.47 (180deg=0.872) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.914 4.310 7.016 1.00 0.00 N ATOM 109 CA THR A 11 1.723 3.100 6.933 1.00 0.00 C ATOM 110 C THR A 11 0.861 1.852 7.084 1.00 0.00 C ATOM 111 O THR A 11 -0.153 1.867 7.782 1.00 0.00 O ATOM 112 CB THR A 11 2.822 3.085 8.012 1.00 0.00 C ATOM 113 OG1 THR A 11 2.230 3.093 9.316 1.00 0.00 O ATOM 114 CG2 THR A 11 3.745 4.285 7.861 1.00 0.00 C ATOM 0 HA THR A 11 2.191 3.098 5.948 1.00 0.00 H new ATOM 0 HB THR A 11 3.410 2.176 7.887 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.440 3.674 9.313 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.513 4.253 8.634 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.217 4.259 6.879 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.167 5.204 7.962 1.00 0.00 H new ATOM 122 N TRP A 12 1.272 0.773 6.428 1.00 0.00 N ATOM 123 CA TRP A 12 0.537 -0.485 6.490 1.00 0.00 C ATOM 124 C TRP A 12 1.370 -1.570 7.163 1.00 0.00 C ATOM 125 O TRP A 12 2.516 -1.811 6.783 1.00 0.00 O ATOM 126 CB TRP A 12 0.132 -0.934 5.084 1.00 0.00 C ATOM 127 CG TRP A 12 1.257 -0.874 4.095 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.806 0.250 3.546 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.967 -1.984 3.537 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.815 -0.096 2.680 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.934 -1.460 2.657 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.882 -3.370 3.696 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.807 -2.274 1.940 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.749 -4.177 2.984 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.701 -3.627 2.115 1.00 0.00 C ATOM 0 H TRP A 12 2.110 0.744 5.847 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.362 -0.322 7.085 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.247 -1.955 5.131 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.686 -0.306 4.731 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.493 1.261 3.761 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.384 0.557 2.141 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.152 -3.803 4.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.542 -1.853 1.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.692 -5.249 3.099 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.364 -4.284 1.572 1.00 0.00 H new ATOM 146 N ASP A 13 0.788 -2.222 8.163 1.00 0.00 N ATOM 147 CA ASP A 13 1.478 -3.283 8.888 1.00 0.00 C ATOM 148 C ASP A 13 1.490 -4.576 8.078 1.00 0.00 C ATOM 149 O ASP A 13 0.485 -4.952 7.474 1.00 0.00 O ATOM 150 CB ASP A 13 0.809 -3.522 10.243 1.00 0.00 C ATOM 151 CG ASP A 13 1.297 -2.559 11.307 1.00 0.00 C ATOM 152 OD1 ASP A 13 1.747 -1.453 10.944 1.00 0.00 O ATOM 153 OD2 ASP A 13 1.230 -2.912 12.503 1.00 0.00 O ATOM 0 H ASP A 13 -0.160 -2.035 8.490 1.00 0.00 H new ATOM 0 HA ASP A 13 2.509 -2.968 9.050 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.271 -3.422 10.134 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.004 -4.545 10.566 1.00 0.00 H new ATOM 158 N CYS A 14 2.634 -5.251 8.069 1.00 0.00 N ATOM 159 CA CYS A 14 2.780 -6.500 7.332 1.00 0.00 C ATOM 160 C CYS A 14 2.121 -7.654 8.082 1.00 0.00 C ATOM 161 O CYS A 14 1.716 -7.507 9.236 1.00 0.00 O ATOM 162 CB CYS A 14 4.259 -6.809 7.097 1.00 0.00 C ATOM 163 SG CYS A 14 4.588 -7.768 5.583 1.00 0.00 S ATOM 0 H CYS A 14 3.474 -4.954 8.564 1.00 0.00 H new ATOM 0 HA CYS A 14 2.283 -6.384 6.369 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.812 -5.871 7.047 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.644 -7.361 7.954 1.00 0.00 H new ATOM 0 HG CYS A 14 5.575 -7.227 4.933 1.00 0.00 H new ATOM 168 N ASP A 15 2.017 -8.801 7.420 1.00 0.00 N ATOM 169 CA ASP A 15 1.409 -9.981 8.024 1.00 0.00 C ATOM 170 C ASP A 15 2.429 -11.105 8.168 1.00 0.00 C ATOM 171 O ASP A 15 2.420 -11.846 9.151 1.00 0.00 O ATOM 172 CB ASP A 15 0.222 -10.456 7.184 1.00 0.00 C ATOM 173 CG ASP A 15 -0.711 -9.322 6.806 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.353 -8.754 7.714 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.798 -9.003 5.602 1.00 0.00 O ATOM 0 H ASP A 15 2.346 -8.939 6.464 1.00 0.00 H new ATOM 0 HA ASP A 15 1.054 -9.708 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.591 -10.936 6.278 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.334 -11.210 7.740 1.00 0.00 H new ATOM 180 N THR A 16 3.310 -11.228 7.179 1.00 0.00 N ATOM 181 CA THR A 16 4.336 -12.263 7.194 1.00 0.00 C ATOM 182 C THR A 16 5.465 -11.904 8.152 1.00 0.00 C ATOM 183 O THR A 16 5.686 -12.588 9.152 1.00 0.00 O ATOM 184 CB THR A 16 4.923 -12.491 5.788 1.00 0.00 C ATOM 185 OG1 THR A 16 3.889 -12.898 4.885 1.00 0.00 O ATOM 186 CG2 THR A 16 6.017 -13.549 5.824 1.00 0.00 C ATOM 0 H THR A 16 3.333 -10.623 6.358 1.00 0.00 H new ATOM 0 HA THR A 16 3.855 -13.181 7.532 1.00 0.00 H new ATOM 0 HB THR A 16 5.357 -11.553 5.443 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.270 -13.039 3.993 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.417 -13.693 4.820 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.816 -13.223 6.490 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.602 -14.489 6.188 1.00 0.00 H new ATOM 194 N CYS A 17 6.179 -10.827 7.842 1.00 0.00 N ATOM 195 CA CYS A 17 7.286 -10.376 8.676 1.00 0.00 C ATOM 196 C CYS A 17 6.790 -9.463 9.793 1.00 0.00 C ATOM 197 O CYS A 17 7.452 -9.301 10.819 1.00 0.00 O ATOM 198 CB CYS A 17 8.326 -9.642 7.826 1.00 0.00 C ATOM 199 SG CYS A 17 7.815 -7.974 7.302 1.00 0.00 S ATOM 0 H CYS A 17 6.010 -10.250 7.018 1.00 0.00 H new ATOM 0 HA CYS A 17 7.749 -11.254 9.127 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.254 -9.565 8.393 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.542 -10.239 6.940 1.00 0.00 H new ATOM 0 HG CYS A 17 6.671 -8.043 6.688 1.00 0.00 H new ATOM 204 N LEU A 18 5.620 -8.868 9.586 1.00 0.00 N ATOM 205 CA LEU A 18 5.033 -7.970 10.575 1.00 0.00 C ATOM 206 C LEU A 18 5.931 -6.761 10.814 1.00 0.00 C ATOM 207 O LEU A 18 6.200 -6.389 11.957 1.00 0.00 O ATOM 208 CB LEU A 18 4.798 -8.713 11.891 1.00 0.00 C ATOM 209 CG LEU A 18 3.840 -9.903 11.828 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.015 -10.795 13.048 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.400 -9.423 11.720 1.00 0.00 C ATOM 0 H LEU A 18 5.059 -8.991 8.743 1.00 0.00 H new ATOM 0 HA LEU A 18 4.077 -7.618 10.188 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.760 -9.066 12.263 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.415 -8.002 12.623 1.00 0.00 H new ATOM 0 HG LEU A 18 4.076 -10.487 10.939 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.325 -11.636 12.986 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.039 -11.167 13.083 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.807 -10.221 13.951 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.732 -10.283 11.676 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.153 -8.815 12.591 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.282 -8.826 10.816 1.00 0.00 H new ATOM 223 N VAL A 19 6.392 -6.149 9.728 1.00 0.00 N ATOM 224 CA VAL A 19 7.258 -4.979 9.819 1.00 0.00 C ATOM 225 C VAL A 19 6.599 -3.757 9.188 1.00 0.00 C ATOM 226 O VAL A 19 6.009 -3.845 8.112 1.00 0.00 O ATOM 227 CB VAL A 19 8.614 -5.229 9.133 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.449 -3.958 9.121 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.360 -6.360 9.824 1.00 0.00 C ATOM 0 H VAL A 19 6.180 -6.444 8.775 1.00 0.00 H new ATOM 0 HA VAL A 19 7.425 -4.791 10.880 1.00 0.00 H new ATOM 0 HB VAL A 19 8.430 -5.524 8.100 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.403 -4.154 8.632 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.916 -3.178 8.577 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.627 -3.630 10.145 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.316 -6.523 9.326 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.534 -6.097 10.867 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.765 -7.272 9.775 1.00 0.00 H new ATOM 239 N GLN A 20 6.704 -2.619 9.866 1.00 0.00 N ATOM 240 CA GLN A 20 6.118 -1.379 9.371 1.00 0.00 C ATOM 241 C GLN A 20 6.812 -0.921 8.093 1.00 0.00 C ATOM 242 O GLN A 20 8.025 -1.069 7.946 1.00 0.00 O ATOM 243 CB GLN A 20 6.212 -0.285 10.436 1.00 0.00 C ATOM 244 CG GLN A 20 5.149 0.793 10.297 1.00 0.00 C ATOM 245 CD GLN A 20 5.234 1.842 11.388 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.908 2.861 11.234 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.550 1.597 12.499 1.00 0.00 N ATOM 0 H GLN A 20 7.189 -2.530 10.759 1.00 0.00 H new ATOM 0 HA GLN A 20 5.068 -1.568 9.145 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.128 -0.742 11.422 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.197 0.179 10.383 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.252 1.276 9.325 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.163 0.330 10.320 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.005 0.739 12.583 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.570 2.267 13.268 1.00 0.00 H new ATOM 256 N ASN A 21 6.034 -0.364 7.170 1.00 0.00 N ATOM 257 CA ASN A 21 6.575 0.115 5.903 1.00 0.00 C ATOM 258 C ASN A 21 5.928 1.437 5.501 1.00 0.00 C ATOM 259 O ASN A 21 4.962 1.883 6.121 1.00 0.00 O ATOM 260 CB ASN A 21 6.355 -0.928 4.804 1.00 0.00 C ATOM 261 CG ASN A 21 6.829 -2.309 5.215 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.029 -2.575 5.270 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.884 -3.195 5.506 1.00 0.00 N ATOM 0 H ASN A 21 5.028 -0.233 7.276 1.00 0.00 H new ATOM 0 HA ASN A 21 7.645 0.278 6.031 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.295 -0.970 4.554 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.883 -0.619 3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.141 -4.141 5.789 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.901 -2.930 5.447 1.00 0.00 H new ATOM 270 N LYS A 22 6.467 2.060 4.458 1.00 0.00 N ATOM 271 CA LYS A 22 5.943 3.330 3.971 1.00 0.00 C ATOM 272 C LYS A 22 4.674 3.117 3.153 1.00 0.00 C ATOM 273 O LYS A 22 4.518 2.117 2.452 1.00 0.00 O ATOM 274 CB LYS A 22 6.995 4.047 3.121 1.00 0.00 C ATOM 275 CG LYS A 22 8.160 4.593 3.929 1.00 0.00 C ATOM 276 CD LYS A 22 9.284 3.577 4.044 1.00 0.00 C ATOM 277 CE LYS A 22 10.117 3.521 2.773 1.00 0.00 C ATOM 278 NZ LYS A 22 11.365 2.730 2.962 1.00 0.00 N ATOM 0 H LYS A 22 7.267 1.705 3.934 1.00 0.00 H new ATOM 0 HA LYS A 22 5.699 3.948 4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.377 3.355 2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.519 4.868 2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.536 5.501 3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.815 4.870 4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.924 3.834 4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.866 2.592 4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.526 3.080 1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.373 4.534 2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.905 2.716 2.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.942 3.165 3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.121 1.756 3.235 1.00 0.00 H new ATOM 292 N PRO A 23 3.743 4.079 3.241 1.00 0.00 N ATOM 293 CA PRO A 23 2.472 4.020 2.514 1.00 0.00 C ATOM 294 C PRO A 23 2.654 4.199 1.011 1.00 0.00 C ATOM 295 O PRO A 23 1.745 3.924 0.229 1.00 0.00 O ATOM 296 CB PRO A 23 1.674 5.189 3.099 1.00 0.00 C ATOM 297 CG PRO A 23 2.707 6.143 3.592 1.00 0.00 C ATOM 298 CD PRO A 23 3.861 5.300 4.057 1.00 0.00 C ATOM 0 HA PRO A 23 1.983 3.053 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.037 5.650 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.022 4.858 3.908 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.017 6.826 2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.317 6.754 4.406 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.815 5.801 3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.794 5.079 5.122 1.00 0.00 H new ATOM 306 N GLU A 24 3.836 4.661 0.614 1.00 0.00 N ATOM 307 CA GLU A 24 4.136 4.876 -0.797 1.00 0.00 C ATOM 308 C GLU A 24 4.616 3.585 -1.454 1.00 0.00 C ATOM 309 O GLU A 24 4.262 3.288 -2.595 1.00 0.00 O ATOM 310 CB GLU A 24 5.198 5.966 -0.954 1.00 0.00 C ATOM 311 CG GLU A 24 4.787 7.306 -0.366 1.00 0.00 C ATOM 312 CD GLU A 24 5.454 8.477 -1.061 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.681 8.642 -0.900 1.00 0.00 O ATOM 314 OE2 GLU A 24 4.749 9.229 -1.766 1.00 0.00 O ATOM 0 H GLU A 24 4.600 4.893 1.248 1.00 0.00 H new ATOM 0 HA GLU A 24 3.220 5.197 -1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.119 5.636 -0.474 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.419 6.096 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.705 7.414 -0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.039 7.326 0.694 1.00 0.00 H new ATOM 321 N ALA A 25 5.424 2.822 -0.726 1.00 0.00 N ATOM 322 CA ALA A 25 5.951 1.562 -1.236 1.00 0.00 C ATOM 323 C ALA A 25 4.826 0.580 -1.543 1.00 0.00 C ATOM 324 O ALA A 25 3.931 0.371 -0.723 1.00 0.00 O ATOM 325 CB ALA A 25 6.926 0.955 -0.238 1.00 0.00 C ATOM 0 H ALA A 25 5.728 3.054 0.219 1.00 0.00 H new ATOM 0 HA ALA A 25 6.481 1.769 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.312 0.015 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.753 1.645 -0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.413 0.770 0.706 1.00 0.00 H new ATOM 331 N ILE A 26 4.876 -0.018 -2.728 1.00 0.00 N ATOM 332 CA ILE A 26 3.860 -0.978 -3.142 1.00 0.00 C ATOM 333 C ILE A 26 4.068 -2.326 -2.461 1.00 0.00 C ATOM 334 O ILE A 26 3.108 -3.031 -2.148 1.00 0.00 O ATOM 335 CB ILE A 26 3.867 -1.181 -4.669 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.235 -1.686 -5.133 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.506 0.116 -5.377 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.242 -2.187 -6.560 1.00 0.00 C ATOM 0 H ILE A 26 5.609 0.145 -3.418 1.00 0.00 H new ATOM 0 HA ILE A 26 2.896 -0.567 -2.842 1.00 0.00 H new ATOM 0 HB ILE A 26 3.119 -1.932 -4.924 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.963 -0.880 -5.036 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.560 -2.490 -4.473 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.515 -0.043 -6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.511 0.436 -5.066 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.232 0.886 -5.118 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.244 -2.529 -6.821 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.539 -3.014 -6.659 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.948 -1.379 -7.231 1.00 0.00 H new ATOM 350 N LYS A 27 5.328 -2.679 -2.231 1.00 0.00 N ATOM 351 CA LYS A 27 5.664 -3.942 -1.583 1.00 0.00 C ATOM 352 C LYS A 27 6.458 -3.702 -0.303 1.00 0.00 C ATOM 353 O LYS A 27 6.789 -2.564 0.030 1.00 0.00 O ATOM 354 CB LYS A 27 6.468 -4.830 -2.536 1.00 0.00 C ATOM 355 CG LYS A 27 7.856 -4.294 -2.841 1.00 0.00 C ATOM 356 CD LYS A 27 8.810 -5.410 -3.234 1.00 0.00 C ATOM 357 CE LYS A 27 8.640 -5.799 -4.695 1.00 0.00 C ATOM 358 NZ LYS A 27 9.373 -7.053 -5.023 1.00 0.00 N ATOM 0 H LYS A 27 6.134 -2.108 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 27 4.734 -4.447 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.559 -5.825 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.916 -4.939 -3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.796 -3.564 -3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.246 -3.772 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.837 -5.091 -3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.634 -6.280 -2.602 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.580 -5.929 -4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.001 -4.990 -5.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.233 -7.285 -6.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.388 -6.921 -4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.011 -7.831 -4.435 1.00 0.00 H new ATOM 372 N CYS A 28 6.762 -4.781 0.410 1.00 0.00 N ATOM 373 CA CYS A 28 7.518 -4.689 1.653 1.00 0.00 C ATOM 374 C CYS A 28 9.008 -4.514 1.371 1.00 0.00 C ATOM 375 O CYS A 28 9.456 -4.651 0.233 1.00 0.00 O ATOM 376 CB CYS A 28 7.292 -5.939 2.506 1.00 0.00 C ATOM 377 SG CYS A 28 7.472 -5.659 4.297 1.00 0.00 S ATOM 0 H CYS A 28 6.496 -5.730 0.148 1.00 0.00 H new ATOM 0 HA CYS A 28 7.164 -3.815 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.292 -6.325 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.998 -6.710 2.197 1.00 0.00 H new ATOM 0 HG CYS A 28 8.549 -6.250 4.723 1.00 0.00 H new ATOM 382 N VAL A 29 9.771 -4.212 2.417 1.00 0.00 N ATOM 383 CA VAL A 29 11.210 -4.020 2.284 1.00 0.00 C ATOM 384 C VAL A 29 11.979 -5.190 2.888 1.00 0.00 C ATOM 385 O VAL A 29 13.038 -5.571 2.392 1.00 0.00 O ATOM 386 CB VAL A 29 11.667 -2.714 2.962 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.437 -2.784 4.464 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.130 -2.437 2.651 1.00 0.00 C ATOM 0 H VAL A 29 9.416 -4.095 3.366 1.00 0.00 H new ATOM 0 HA VAL A 29 11.424 -3.961 1.217 1.00 0.00 H new ATOM 0 HB VAL A 29 11.072 -1.891 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.766 -1.853 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.376 -2.933 4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.005 -3.616 4.881 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.436 -1.511 3.138 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.742 -3.260 3.019 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.261 -2.341 1.573 1.00 0.00 H new ATOM 398 N ALA A 30 11.437 -5.756 3.961 1.00 0.00 N ATOM 399 CA ALA A 30 12.070 -6.885 4.631 1.00 0.00 C ATOM 400 C ALA A 30 11.763 -8.193 3.911 1.00 0.00 C ATOM 401 O ALA A 30 12.663 -8.852 3.389 1.00 0.00 O ATOM 402 CB ALA A 30 11.617 -6.959 6.082 1.00 0.00 C ATOM 0 H ALA A 30 10.561 -5.451 4.385 1.00 0.00 H new ATOM 0 HA ALA A 30 13.149 -6.732 4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.097 -7.807 6.570 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.894 -6.039 6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.535 -7.084 6.119 1.00 0.00 H new ATOM 408 N CYS A 31 10.488 -8.565 3.889 1.00 0.00 N ATOM 409 CA CYS A 31 10.061 -9.796 3.234 1.00 0.00 C ATOM 410 C CYS A 31 9.805 -9.562 1.748 1.00 0.00 C ATOM 411 O CYS A 31 9.756 -10.506 0.961 1.00 0.00 O ATOM 412 CB CYS A 31 8.797 -10.342 3.901 1.00 0.00 C ATOM 413 SG CYS A 31 7.335 -9.272 3.710 1.00 0.00 S ATOM 0 H CYS A 31 9.732 -8.031 4.317 1.00 0.00 H new ATOM 0 HA CYS A 31 10.862 -10.528 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.573 -11.323 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.993 -10.486 4.964 1.00 0.00 H new ATOM 0 HG CYS A 31 7.638 -8.057 4.060 1.00 0.00 H new ATOM 418 N GLU A 32 9.644 -8.297 1.374 1.00 0.00 N ATOM 419 CA GLU A 32 9.392 -7.938 -0.017 1.00 0.00 C ATOM 420 C GLU A 32 8.092 -8.565 -0.514 1.00 0.00 C ATOM 421 O GLU A 32 8.035 -9.116 -1.613 1.00 0.00 O ATOM 422 CB GLU A 32 10.558 -8.387 -0.902 1.00 0.00 C ATOM 423 CG GLU A 32 11.797 -7.520 -0.761 1.00 0.00 C ATOM 424 CD GLU A 32 12.799 -7.750 -1.876 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.187 -8.917 -2.095 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.195 -6.762 -2.530 1.00 0.00 O ATOM 0 H GLU A 32 9.683 -7.504 2.014 1.00 0.00 H new ATOM 0 HA GLU A 32 9.298 -6.854 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.815 -9.417 -0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.236 -8.380 -1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.503 -6.471 -0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.273 -7.725 0.198 1.00 0.00 H new ATOM 433 N THR A 33 7.049 -8.476 0.305 1.00 0.00 N ATOM 434 CA THR A 33 5.750 -9.034 -0.048 1.00 0.00 C ATOM 435 C THR A 33 4.841 -7.971 -0.654 1.00 0.00 C ATOM 436 O THR A 33 4.788 -6.830 -0.196 1.00 0.00 O ATOM 437 CB THR A 33 5.051 -9.652 1.178 1.00 0.00 C ATOM 438 OG1 THR A 33 5.862 -10.696 1.729 1.00 0.00 O ATOM 439 CG2 THR A 33 3.687 -10.209 0.800 1.00 0.00 C ATOM 0 H THR A 33 7.079 -8.022 1.218 1.00 0.00 H new ATOM 0 HA THR A 33 5.933 -9.816 -0.785 1.00 0.00 H new ATOM 0 HB THR A 33 4.912 -8.868 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.606 -10.302 2.230 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.213 -10.640 1.682 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.062 -9.407 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.807 -10.980 0.039 1.00 0.00 H new ATOM 447 N PRO A 34 4.106 -8.352 -1.710 1.00 0.00 N ATOM 448 CA PRO A 34 3.184 -7.445 -2.401 1.00 0.00 C ATOM 449 C PRO A 34 1.965 -7.101 -1.552 1.00 0.00 C ATOM 450 O PRO A 34 1.308 -7.986 -1.002 1.00 0.00 O ATOM 451 CB PRO A 34 2.766 -8.241 -3.640 1.00 0.00 C ATOM 452 CG PRO A 34 2.946 -9.668 -3.252 1.00 0.00 C ATOM 453 CD PRO A 34 4.118 -9.696 -2.310 1.00 0.00 C ATOM 0 HA PRO A 34 3.650 -6.487 -2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.732 -8.033 -3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.382 -7.984 -4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.049 -10.058 -2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.134 -10.290 -4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.008 -10.474 -1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.052 -9.893 -2.836 1.00 0.00 H new ATOM 461 N LYS A 35 1.666 -5.810 -1.450 1.00 0.00 N ATOM 462 CA LYS A 35 0.524 -5.348 -0.670 1.00 0.00 C ATOM 463 C LYS A 35 -0.771 -5.973 -1.179 1.00 0.00 C ATOM 464 O LYS A 35 -0.990 -6.112 -2.383 1.00 0.00 O ATOM 465 CB LYS A 35 0.425 -3.822 -0.728 1.00 0.00 C ATOM 466 CG LYS A 35 -0.273 -3.212 0.475 1.00 0.00 C ATOM 467 CD LYS A 35 -0.181 -1.695 0.463 1.00 0.00 C ATOM 468 CE LYS A 35 -0.984 -1.079 1.598 1.00 0.00 C ATOM 469 NZ LYS A 35 -0.559 0.319 1.883 1.00 0.00 N ATOM 0 H LYS A 35 2.199 -5.065 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 35 0.673 -5.657 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.429 -3.404 -0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.111 -3.535 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.320 -3.514 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.175 -3.597 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.863 -1.392 0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.547 -1.315 -0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.043 -1.091 1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.866 -1.685 2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.387 0.883 2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.138 0.319 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.131 0.732 1.030 1.00 0.00 H new