USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 169 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 Single : A 12 THR OG1 : rot 69:sc= 0.672 USER MOD Single : A 18 ASN : amide:sc= -2.84! C(o=-2.8!,f=-4.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -10.194 -1.955 -0.978 1.00 0.00 N ATOM 106 CA TRP A 6 -9.872 -2.886 0.099 1.00 0.00 C ATOM 107 C TRP A 6 -9.215 -2.150 1.268 1.00 0.00 C ATOM 108 O TRP A 6 -8.068 -1.716 1.170 1.00 0.00 O ATOM 109 CB TRP A 6 -8.943 -3.992 -0.410 1.00 0.00 C ATOM 110 CG TRP A 6 -9.147 -4.341 -1.853 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.319 -4.288 -2.553 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.149 -4.798 -2.773 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.110 -4.684 -3.854 1.00 0.00 N ATOM 114 CE2 TRP A 6 -8.785 -5.001 -4.013 1.00 0.00 C ATOM 115 CE3 TRP A 6 -6.780 -5.053 -2.670 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.099 -5.449 -5.139 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.098 -5.497 -3.788 1.00 0.00 C ATOM 118 CH2 TRP A 6 -6.758 -5.691 -5.008 1.00 0.00 C ATOM 0 HA TRP A 6 -10.801 -3.338 0.448 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.909 -3.680 -0.265 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.094 -4.886 0.195 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.270 -3.980 -2.145 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.824 -4.734 -4.581 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.263 -4.906 -1.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.606 -5.600 -6.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.039 -5.697 -3.719 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.197 -6.039 -5.863 1.00 0.00 H new ATOM 129 N PRO A 7 -9.945 -1.976 2.386 1.00 0.00 N ATOM 130 CA PRO A 7 -9.438 -1.265 3.566 1.00 0.00 C ATOM 131 C PRO A 7 -8.302 -1.990 4.286 1.00 0.00 C ATOM 132 O PRO A 7 -7.376 -1.353 4.788 1.00 0.00 O ATOM 133 CB PRO A 7 -10.662 -1.169 4.492 1.00 0.00 C ATOM 134 CG PRO A 7 -11.837 -1.493 3.634 1.00 0.00 C ATOM 135 CD PRO A 7 -11.329 -2.432 2.581 1.00 0.00 C ATOM 0 HA PRO A 7 -9.012 -0.304 3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.580 -1.867 5.325 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.752 -0.171 4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.632 -1.955 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.254 -0.591 3.185 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.371 -3.471 2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.911 -2.364 1.662 1.00 0.00 H new ATOM 143 N LEU A 8 -8.383 -3.315 4.363 1.00 0.00 N ATOM 144 CA LEU A 8 -7.361 -4.094 5.060 1.00 0.00 C ATOM 145 C LEU A 8 -6.401 -4.780 4.097 1.00 0.00 C ATOM 146 O LEU A 8 -5.211 -4.911 4.385 1.00 0.00 O ATOM 147 CB LEU A 8 -8.018 -5.134 5.969 1.00 0.00 C ATOM 148 CG LEU A 8 -8.987 -6.089 5.268 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.907 -7.477 5.886 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.409 -5.553 5.343 1.00 0.00 C ATOM 0 H LEU A 8 -9.137 -3.869 3.956 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.779 -3.396 5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.235 -5.722 6.447 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.555 -4.613 6.762 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.701 -6.162 4.219 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.603 -8.143 5.376 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.893 -7.863 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.168 -7.420 6.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.085 -6.244 4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.705 -5.451 6.387 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.457 -4.579 4.856 1.00 0.00 H new ATOM 162 N VAL A 9 -6.913 -5.228 2.959 1.00 0.00 N ATOM 163 CA VAL A 9 -6.084 -5.908 1.976 1.00 0.00 C ATOM 164 C VAL A 9 -4.906 -5.039 1.550 1.00 0.00 C ATOM 165 O VAL A 9 -3.756 -5.477 1.577 1.00 0.00 O ATOM 166 CB VAL A 9 -6.890 -6.319 0.732 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.031 -7.142 -0.215 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.139 -7.091 1.131 1.00 0.00 C ATOM 0 H VAL A 9 -7.894 -5.133 2.695 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.708 -6.810 2.459 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.201 -5.413 0.212 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.619 -7.423 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.171 -6.552 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.687 -8.042 0.295 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.694 -7.372 0.236 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.852 -7.990 1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.766 -6.465 1.766 1.00 0.00 H new ATOM 178 N ILE A 10 -5.203 -3.806 1.160 1.00 0.00 N ATOM 179 CA ILE A 10 -4.173 -2.873 0.731 1.00 0.00 C ATOM 180 C ILE A 10 -3.135 -2.657 1.827 1.00 0.00 C ATOM 181 O ILE A 10 -1.933 -2.738 1.583 1.00 0.00 O ATOM 182 CB ILE A 10 -4.774 -1.510 0.327 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.801 -1.692 -0.790 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.678 -0.549 -0.113 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.242 -2.372 -2.022 1.00 0.00 C ATOM 0 H ILE A 10 -6.151 -3.430 1.132 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.690 -3.317 -0.140 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.275 -1.085 1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.638 -2.277 -0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.196 -0.716 -1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.122 0.406 -0.394 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.977 -0.396 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.148 -0.968 -0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.027 -2.468 -2.773 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.424 -1.777 -2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.873 -3.362 -1.755 1.00 0.00 H new ATOM 197 N ARG A 11 -3.611 -2.381 3.035 1.00 0.00 N ATOM 198 CA ARG A 11 -2.731 -2.147 4.173 1.00 0.00 C ATOM 199 C ARG A 11 -1.733 -3.288 4.351 1.00 0.00 C ATOM 200 O ARG A 11 -0.672 -3.104 4.950 1.00 0.00 O ATOM 201 CB ARG A 11 -3.551 -1.966 5.451 1.00 0.00 C ATOM 202 CG ARG A 11 -2.757 -1.370 6.603 1.00 0.00 C ATOM 203 CD ARG A 11 -3.581 -0.358 7.384 1.00 0.00 C ATOM 204 NE ARG A 11 -2.740 0.515 8.202 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.226 0.160 9.378 1.00 0.00 C ATOM 206 NH1 ARG A 11 -2.465 -1.047 9.877 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.472 1.015 10.055 1.00 0.00 N ATOM 0 H ARG A 11 -4.605 -2.314 3.252 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.169 -1.234 3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.404 -1.322 5.237 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.950 -2.933 5.757 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.429 -2.167 7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.859 -0.888 6.216 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.166 0.247 6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.290 -0.883 8.024 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.535 1.451 7.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.045 -1.707 9.359 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.069 -1.314 10.778 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.286 1.943 9.675 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.078 0.745 10.956 1.00 0.00 H new ATOM 221 N THR A 12 -2.067 -4.456 3.819 1.00 0.00 N ATOM 222 CA THR A 12 -1.188 -5.612 3.911 1.00 0.00 C ATOM 223 C THR A 12 -0.129 -5.531 2.826 1.00 0.00 C ATOM 224 O THR A 12 1.066 -5.660 3.088 1.00 0.00 O ATOM 225 CB THR A 12 -1.987 -6.909 3.777 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.146 -6.872 4.591 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.197 -8.142 4.161 1.00 0.00 C ATOM 0 H THR A 12 -2.940 -4.627 3.320 1.00 0.00 H new ATOM 0 HA THR A 12 -0.704 -5.612 4.888 1.00 0.00 H new ATOM 0 HB THR A 12 -2.248 -6.978 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.776 -6.212 4.233 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.823 -9.027 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.322 -8.228 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.877 -8.060 5.200 1.00 0.00 H new ATOM 235 N VAL A 13 -0.586 -5.298 1.603 1.00 0.00 N ATOM 236 CA VAL A 13 0.302 -5.171 0.471 1.00 0.00 C ATOM 237 C VAL A 13 1.192 -3.948 0.635 1.00 0.00 C ATOM 238 O VAL A 13 2.358 -3.958 0.241 1.00 0.00 O ATOM 239 CB VAL A 13 -0.482 -5.051 -0.849 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.463 -5.099 -2.040 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.534 -6.143 -0.948 1.00 0.00 C ATOM 0 H VAL A 13 -1.575 -5.194 1.376 1.00 0.00 H new ATOM 0 HA VAL A 13 0.914 -6.072 0.432 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.992 -4.088 -0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.110 -5.013 -2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.172 -4.274 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.005 -6.045 -2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.077 -6.041 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.050 -7.119 -0.913 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.231 -6.054 -0.115 1.00 0.00 H new ATOM 251 N ILE A 14 0.628 -2.896 1.224 1.00 0.00 N ATOM 252 CA ILE A 14 1.364 -1.664 1.448 1.00 0.00 C ATOM 253 C ILE A 14 2.512 -1.888 2.427 1.00 0.00 C ATOM 254 O ILE A 14 3.603 -1.345 2.256 1.00 0.00 O ATOM 255 CB ILE A 14 0.438 -0.545 1.979 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.578 -0.144 0.907 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.250 0.667 2.422 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.040 0.560 -0.283 1.00 0.00 C ATOM 0 H ILE A 14 -0.337 -2.877 1.553 1.00 0.00 H new ATOM 0 HA ILE A 14 1.772 -1.350 0.487 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.100 -0.929 2.846 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.099 -1.037 0.560 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.328 0.508 1.355 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.577 1.441 2.791 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.937 0.374 3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.818 1.054 1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.740 0.814 -1.001 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.536 1.471 0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.769 -0.098 -0.757 1.00 0.00 H new ATOM 308 N ASN A 18 5.947 -0.688 0.712 1.00 0.00 N ATOM 309 CA ASN A 18 6.535 0.577 1.135 1.00 0.00 C ATOM 310 C ASN A 18 7.536 0.374 2.269 1.00 0.00 C ATOM 311 O ASN A 18 7.861 1.312 2.996 1.00 0.00 O ATOM 312 CB ASN A 18 5.439 1.546 1.577 1.00 0.00 C ATOM 313 CG ASN A 18 4.891 2.365 0.425 1.00 0.00 C ATOM 314 OD1 ASN A 18 5.043 3.586 0.388 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.247 1.696 -0.524 1.00 0.00 N ATOM 0 HA ASN A 18 7.069 0.998 0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.627 0.985 2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.837 2.217 2.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.855 2.194 -1.323 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.144 0.684 -0.454 1.00 0.00 H new ATOM 322 N LEU A 19 8.030 -0.854 2.415 1.00 0.00 N ATOM 323 CA LEU A 19 8.998 -1.166 3.459 1.00 0.00 C ATOM 324 C LEU A 19 10.423 -0.966 2.950 1.00 0.00 C ATOM 325 O LEU A 19 11.349 -0.757 3.733 1.00 0.00 O ATOM 326 CB LEU A 19 8.810 -2.604 3.952 1.00 0.00 C ATOM 327 CG LEU A 19 9.282 -3.694 2.986 1.00 0.00 C ATOM 328 CD1 LEU A 19 10.755 -4.003 3.207 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.440 -4.953 3.151 1.00 0.00 C ATOM 0 H LEU A 19 7.775 -1.646 1.824 1.00 0.00 H new ATOM 0 HA LEU A 19 8.830 -0.485 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.345 -2.720 4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.753 -2.763 4.164 1.00 0.00 H new ATOM 0 HG LEU A 19 9.158 -3.328 1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.072 -4.780 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.345 -3.102 3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.905 -4.349 4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.789 -5.718 2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.532 -5.321 4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.396 -4.722 2.941 1.00 0.00 H new ATOM 341 N TYR A 20 10.589 -1.026 1.632 1.00 0.00 N ATOM 342 CA TYR A 20 11.896 -0.847 1.017 1.00 0.00 C ATOM 343 C TYR A 20 11.868 0.316 0.031 1.00 0.00 C ATOM 344 O TYR A 20 12.672 1.242 0.124 1.00 0.00 O ATOM 345 CB TYR A 20 12.325 -2.128 0.301 1.00 0.00 C ATOM 346 CG TYR A 20 13.809 -2.408 0.393 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.734 -1.557 -0.194 1.00 0.00 C ATOM 348 CD2 TYR A 20 14.282 -3.526 1.072 1.00 0.00 C ATOM 349 CE1 TYR A 20 16.089 -1.809 -0.112 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.637 -3.786 1.159 1.00 0.00 C ATOM 351 CZ TYR A 20 16.536 -2.924 0.566 1.00 0.00 C ATOM 352 OH TYR A 20 17.885 -3.179 0.651 1.00 0.00 O ATOM 0 H TYR A 20 9.832 -1.198 0.970 1.00 0.00 H new ATOM 0 HA TYR A 20 12.617 -0.622 1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.778 -2.971 0.724 1.00 0.00 H new ATOM 0 HB3 TYR A 20 12.042 -2.059 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 20 14.388 -0.682 -0.724 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.580 -4.201 1.538 1.00 0.00 H new ATOM 0 HE1 TYR A 20 16.795 -1.137 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.990 -4.659 1.688 1.00 0.00 H new ATOM 0 HH TYR A 20 18.031 -4.002 1.163 1.00 0.00 H new ATOM 362 N ARG A 21 10.934 0.258 -0.913 1.00 0.00 N ATOM 363 CA ARG A 21 10.794 1.299 -1.918 1.00 0.00 C ATOM 364 C ARG A 21 10.508 2.651 -1.277 1.00 0.00 C ATOM 365 O ARG A 21 11.138 3.654 -1.610 1.00 0.00 O ATOM 366 CB ARG A 21 9.679 0.940 -2.902 1.00 0.00 C ATOM 367 CG ARG A 21 9.956 1.394 -4.328 1.00 0.00 C ATOM 368 CD ARG A 21 8.891 2.359 -4.826 1.00 0.00 C ATOM 369 NE ARG A 21 8.534 2.108 -6.221 1.00 0.00 N ATOM 370 CZ ARG A 21 7.709 1.139 -6.611 1.00 0.00 C ATOM 371 NH1 ARG A 21 7.156 0.328 -5.718 1.00 0.00 N ATOM 372 NH2 ARG A 21 7.436 0.981 -7.899 1.00 0.00 N ATOM 0 H ARG A 21 10.261 -0.504 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 21 11.738 1.372 -2.458 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.534 -0.140 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.746 1.389 -2.561 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.933 1.875 -4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.997 0.526 -4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.001 2.270 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.252 3.382 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 21 8.941 2.710 -6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.362 0.445 -4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.525 -0.413 -6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.858 1.602 -8.590 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.804 0.239 -8.199 1.00 0.00 H new ATOM 386 N ALA A 22 9.548 2.671 -0.362 1.00 0.00 N ATOM 387 CA ALA A 22 9.172 3.903 0.321 1.00 0.00 C ATOM 388 C ALA A 22 10.304 4.416 1.204 1.00 0.00 C ATOM 389 O ALA A 22 10.745 5.555 1.061 1.00 0.00 O ATOM 390 CB ALA A 22 7.915 3.683 1.149 1.00 0.00 C ATOM 0 H ALA A 22 9.016 1.850 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 22 8.970 4.659 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.645 4.610 1.654 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.099 3.374 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.100 2.906 1.891 1.00 0.00 H new ATOM 396 N ILE A 23 10.769 3.572 2.121 1.00 0.00 N ATOM 397 CA ILE A 23 11.845 3.948 3.025 1.00 0.00 C ATOM 398 C ILE A 23 13.053 4.470 2.256 1.00 0.00 C ATOM 399 O ILE A 23 13.606 5.520 2.584 1.00 0.00 O ATOM 400 CB ILE A 23 12.278 2.764 3.915 1.00 0.00 C ATOM 401 CG1 ILE A 23 11.064 2.176 4.643 1.00 0.00 C ATOM 402 CG2 ILE A 23 13.341 3.209 4.914 1.00 0.00 C ATOM 403 CD1 ILE A 23 11.420 1.138 5.686 1.00 0.00 C ATOM 0 H ILE A 23 10.416 2.625 2.255 1.00 0.00 H new ATOM 0 HA ILE A 23 11.457 4.742 3.663 1.00 0.00 H new ATOM 0 HB ILE A 23 12.709 1.989 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.513 2.985 5.122 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.395 1.726 3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.635 2.362 5.534 1.00 0.00 H new ATOM 0 HG22 ILE A 23 14.211 3.585 4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.937 3.999 5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.509 0.769 6.158 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.944 0.309 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 23 12.063 1.588 6.442 1.00 0.00 H new ATOM 415 N LYS A 24 13.456 3.729 1.233 1.00 0.00 N ATOM 416 CA LYS A 24 14.596 4.111 0.412 1.00 0.00 C ATOM 417 C LYS A 24 14.396 5.498 -0.191 1.00 0.00 C ATOM 418 O LYS A 24 15.354 6.249 -0.375 1.00 0.00 O ATOM 419 CB LYS A 24 14.819 3.086 -0.701 1.00 0.00 C ATOM 420 CG LYS A 24 15.657 1.894 -0.272 1.00 0.00 C ATOM 421 CD LYS A 24 17.142 2.161 -0.456 1.00 0.00 C ATOM 422 CE LYS A 24 17.799 2.584 0.848 1.00 0.00 C ATOM 423 NZ LYS A 24 18.606 1.486 1.447 1.00 0.00 N ATOM 0 H LYS A 24 13.008 2.857 0.951 1.00 0.00 H new ATOM 0 HA LYS A 24 15.477 4.138 1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.851 2.730 -1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.306 3.577 -1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.455 1.663 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.369 1.018 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.630 1.263 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.282 2.941 -1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.439 3.448 0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.032 2.898 1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.037 1.816 2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.991 0.670 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.355 1.203 0.783 1.00 0.00 H new ATOM 437 N LYS A 25 13.146 5.832 -0.495 1.00 0.00 N ATOM 438 CA LYS A 25 12.822 7.128 -1.077 1.00 0.00 C ATOM 439 C LYS A 25 13.213 8.261 -0.134 1.00 0.00 C ATOM 440 O LYS A 25 13.652 9.325 -0.573 1.00 0.00 O ATOM 441 CB LYS A 25 11.328 7.211 -1.398 1.00 0.00 C ATOM 442 CG LYS A 25 10.958 8.398 -2.271 1.00 0.00 C ATOM 443 CD LYS A 25 10.748 7.984 -3.718 1.00 0.00 C ATOM 444 CE LYS A 25 12.051 8.008 -4.500 1.00 0.00 C ATOM 445 NZ LYS A 25 11.943 7.260 -5.783 1.00 0.00 N ATOM 0 H LYS A 25 12.341 5.223 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 25 13.391 7.233 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.021 6.293 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.767 7.268 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.049 8.862 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.746 9.149 -2.218 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.321 6.982 -3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.028 8.654 -4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.332 9.041 -4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.846 7.575 -3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.852 7.300 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.699 6.268 -5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.202 7.688 -6.373 1.00 0.00 H new