USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 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 82:sc= -0.102 USER MOD Single : A 18 ASN : amide:sc= -0.624 X(o=-0.62,f=-0.44) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= 0.0678 (180deg=-0.125) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -9.930 -1.539 -1.506 1.00 0.00 N ATOM 106 CA TRP A 6 -9.903 -2.425 -0.348 1.00 0.00 C ATOM 107 C TRP A 6 -9.343 -1.700 0.873 1.00 0.00 C ATOM 108 O TRP A 6 -8.491 -0.820 0.744 1.00 0.00 O ATOM 109 CB TRP A 6 -9.070 -3.673 -0.644 1.00 0.00 C ATOM 110 CG TRP A 6 -9.136 -4.116 -2.075 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.228 -4.077 -2.894 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.068 -4.666 -2.854 1.00 0.00 C ATOM 113 NE1 TRP A 6 -9.904 -4.567 -4.136 1.00 0.00 N ATOM 114 CE2 TRP A 6 -8.584 -4.936 -4.137 1.00 0.00 C ATOM 115 CE3 TRP A 6 -6.726 -4.954 -2.593 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -7.803 -5.482 -5.152 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -5.954 -5.495 -3.603 1.00 0.00 C ATOM 118 CH2 TRP A 6 -6.493 -5.753 -4.869 1.00 0.00 C ATOM 0 HA TRP A 6 -10.927 -2.731 -0.133 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.031 -3.476 -0.381 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.412 -4.487 -0.005 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.204 -3.714 -2.607 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.542 -4.644 -4.928 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.300 -4.757 -1.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.217 -5.684 -6.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.916 -5.723 -3.412 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.862 -6.174 -5.637 1.00 0.00 H new ATOM 129 N PRO A 7 -9.827 -2.044 2.081 1.00 0.00 N ATOM 130 CA PRO A 7 -9.385 -1.413 3.316 1.00 0.00 C ATOM 131 C PRO A 7 -8.177 -2.091 3.961 1.00 0.00 C ATOM 132 O PRO A 7 -7.147 -1.454 4.184 1.00 0.00 O ATOM 133 CB PRO A 7 -10.613 -1.545 4.214 1.00 0.00 C ATOM 134 CG PRO A 7 -11.331 -2.770 3.738 1.00 0.00 C ATOM 135 CD PRO A 7 -10.860 -3.063 2.332 1.00 0.00 C ATOM 0 HA PRO A 7 -9.048 -0.391 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.324 -1.642 5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.250 -0.664 4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.123 -3.615 4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.409 -2.612 3.755 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.454 -4.071 2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.677 -2.988 1.614 1.00 0.00 H new ATOM 143 N LEU A 8 -8.309 -3.377 4.275 1.00 0.00 N ATOM 144 CA LEU A 8 -7.226 -4.118 4.914 1.00 0.00 C ATOM 145 C LEU A 8 -6.363 -4.834 3.884 1.00 0.00 C ATOM 146 O LEU A 8 -5.154 -4.976 4.065 1.00 0.00 O ATOM 147 CB LEU A 8 -7.794 -5.132 5.911 1.00 0.00 C ATOM 148 CG LEU A 8 -8.903 -6.031 5.359 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.718 -7.463 5.834 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.270 -5.503 5.770 1.00 0.00 C ATOM 0 H LEU A 8 -9.151 -3.925 4.098 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.600 -3.401 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.980 -5.763 6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.181 -4.592 6.775 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.843 -6.022 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.516 -8.086 5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.755 -7.839 5.489 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.750 -7.492 6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.047 -6.154 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.340 -5.482 6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.404 -4.495 5.378 1.00 0.00 H new ATOM 162 N VAL A 9 -6.990 -5.289 2.808 1.00 0.00 N ATOM 163 CA VAL A 9 -6.281 -5.996 1.752 1.00 0.00 C ATOM 164 C VAL A 9 -5.038 -5.233 1.303 1.00 0.00 C ATOM 165 O VAL A 9 -3.925 -5.756 1.352 1.00 0.00 O ATOM 166 CB VAL A 9 -7.193 -6.243 0.537 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.479 -7.087 -0.505 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.494 -6.906 0.969 1.00 0.00 C ATOM 0 H VAL A 9 -7.991 -5.180 2.644 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.973 -6.955 2.168 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.434 -5.280 0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.140 -7.251 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.580 -6.569 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.204 -8.048 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.125 -7.072 0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.275 -7.861 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.015 -6.259 1.675 1.00 0.00 H new ATOM 178 N ILE A 10 -5.238 -3.997 0.868 1.00 0.00 N ATOM 179 CA ILE A 10 -4.140 -3.162 0.409 1.00 0.00 C ATOM 180 C ILE A 10 -3.187 -2.829 1.552 1.00 0.00 C ATOM 181 O ILE A 10 -1.967 -2.891 1.397 1.00 0.00 O ATOM 182 CB ILE A 10 -4.651 -1.852 -0.228 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.575 -2.165 -1.407 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.485 -0.980 -0.681 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.238 -0.937 -1.996 1.00 0.00 C ATOM 0 H ILE A 10 -6.154 -3.550 0.824 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.604 -3.734 -0.349 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.215 -1.300 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.001 -2.667 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.346 -2.863 -1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.869 -0.062 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.860 -0.733 0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.891 -1.521 -1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.878 -1.233 -2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.840 -0.446 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.474 -0.247 -2.354 1.00 0.00 H new ATOM 197 N ARG A 11 -3.752 -2.470 2.699 1.00 0.00 N ATOM 198 CA ARG A 11 -2.964 -2.118 3.874 1.00 0.00 C ATOM 199 C ARG A 11 -1.934 -3.197 4.206 1.00 0.00 C ATOM 200 O ARG A 11 -0.937 -2.926 4.875 1.00 0.00 O ATOM 201 CB ARG A 11 -3.879 -1.881 5.075 1.00 0.00 C ATOM 202 CG ARG A 11 -3.469 -0.692 5.928 1.00 0.00 C ATOM 203 CD ARG A 11 -2.356 -1.057 6.896 1.00 0.00 C ATOM 204 NE ARG A 11 -2.148 -0.024 7.908 1.00 0.00 N ATOM 205 CZ ARG A 11 -1.457 -0.213 9.029 1.00 0.00 C ATOM 206 NH1 ARG A 11 -0.907 -1.393 9.287 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.316 0.780 9.896 1.00 0.00 N ATOM 0 H ARG A 11 -4.761 -2.415 2.840 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.424 -1.199 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.898 -1.728 4.720 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.889 -2.777 5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.139 0.123 5.283 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.332 -0.328 6.485 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.597 -2.001 7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.430 -1.213 6.342 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.557 0.896 7.745 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.013 -2.161 8.624 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.378 -1.532 10.148 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.737 1.689 9.704 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.786 0.635 10.756 1.00 0.00 H new ATOM 221 N THR A 12 -2.172 -4.412 3.729 1.00 0.00 N ATOM 222 CA THR A 12 -1.255 -5.517 3.970 1.00 0.00 C ATOM 223 C THR A 12 -0.105 -5.447 2.983 1.00 0.00 C ATOM 224 O THR A 12 1.065 -5.491 3.363 1.00 0.00 O ATOM 225 CB THR A 12 -1.980 -6.858 3.845 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.365 -6.705 4.107 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.449 -7.916 4.786 1.00 0.00 C ATOM 0 H THR A 12 -2.992 -4.657 3.173 1.00 0.00 H new ATOM 0 HA THR A 12 -0.864 -5.436 4.984 1.00 0.00 H new ATOM 0 HB THR A 12 -1.805 -7.187 2.821 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.816 -6.377 3.301 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.007 -8.842 4.645 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.394 -8.093 4.576 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.562 -7.577 5.816 1.00 0.00 H new ATOM 235 N VAL A 13 -0.455 -5.315 1.712 1.00 0.00 N ATOM 236 CA VAL A 13 0.529 -5.210 0.657 1.00 0.00 C ATOM 237 C VAL A 13 1.380 -3.966 0.863 1.00 0.00 C ATOM 238 O VAL A 13 2.576 -3.961 0.576 1.00 0.00 O ATOM 239 CB VAL A 13 -0.135 -5.143 -0.730 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.915 -5.174 -1.830 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.133 -6.278 -0.902 1.00 0.00 C ATOM 0 H VAL A 13 -1.422 -5.278 1.390 1.00 0.00 H new ATOM 0 HA VAL A 13 1.154 -6.102 0.698 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.677 -4.200 -0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.425 -5.126 -2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.584 -4.321 -1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.489 -6.098 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.591 -6.213 -1.889 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.618 -7.234 -0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.906 -6.202 -0.137 1.00 0.00 H new ATOM 251 N ILE A 14 0.745 -2.911 1.370 1.00 0.00 N ATOM 252 CA ILE A 14 1.437 -1.658 1.623 1.00 0.00 C ATOM 253 C ILE A 14 2.556 -1.855 2.639 1.00 0.00 C ATOM 254 O ILE A 14 3.661 -1.338 2.472 1.00 0.00 O ATOM 255 CB ILE A 14 0.466 -0.570 2.131 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.590 -0.263 1.068 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.225 0.699 2.501 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.855 0.346 1.632 1.00 0.00 C ATOM 0 H ILE A 14 -0.246 -2.903 1.612 1.00 0.00 H new ATOM 0 HA ILE A 14 1.864 -1.328 0.676 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.033 -0.946 3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.165 0.419 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.843 -1.184 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.522 1.453 2.856 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.946 0.476 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.750 1.078 1.624 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.559 0.537 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.303 -0.344 2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.615 1.284 2.134 1.00 0.00 H new ATOM 308 N ASN A 18 6.032 -0.496 0.837 1.00 0.00 N ATOM 309 CA ASN A 18 6.686 0.760 1.193 1.00 0.00 C ATOM 310 C ASN A 18 8.029 0.513 1.881 1.00 0.00 C ATOM 311 O ASN A 18 8.801 1.446 2.101 1.00 0.00 O ATOM 312 CB ASN A 18 5.781 1.589 2.105 1.00 0.00 C ATOM 313 CG ASN A 18 6.314 2.990 2.332 1.00 0.00 C ATOM 314 OD1 ASN A 18 7.059 3.237 3.280 1.00 0.00 O ATOM 315 ND2 ASN A 18 5.934 3.916 1.458 1.00 0.00 N ATOM 0 HA ASN A 18 6.871 1.311 0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.785 1.649 1.666 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.676 1.083 3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.261 4.877 1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.315 3.666 0.687 1.00 0.00 H new ATOM 322 N LEU A 19 8.303 -0.745 2.218 1.00 0.00 N ATOM 323 CA LEU A 19 9.553 -1.103 2.877 1.00 0.00 C ATOM 324 C LEU A 19 10.670 -1.328 1.863 1.00 0.00 C ATOM 325 O LEU A 19 11.850 -1.314 2.212 1.00 0.00 O ATOM 326 CB LEU A 19 9.361 -2.359 3.729 1.00 0.00 C ATOM 327 CG LEU A 19 8.714 -2.124 5.095 1.00 0.00 C ATOM 328 CD1 LEU A 19 8.271 -3.442 5.710 1.00 0.00 C ATOM 329 CD2 LEU A 19 9.677 -1.398 6.022 1.00 0.00 C ATOM 0 H LEU A 19 7.676 -1.531 2.045 1.00 0.00 H new ATOM 0 HA LEU A 19 9.841 -0.272 3.521 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.748 -3.067 3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.333 -2.828 3.881 1.00 0.00 H new ATOM 0 HG LEU A 19 7.833 -1.498 4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.813 -3.255 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.546 -3.924 5.054 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.136 -4.093 5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.201 -1.239 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.577 -1.999 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.945 -0.435 5.587 1.00 0.00 H new ATOM 341 N TYR A 20 10.294 -1.538 0.602 1.00 0.00 N ATOM 342 CA TYR A 20 11.269 -1.765 -0.457 1.00 0.00 C ATOM 343 C TYR A 20 11.088 -0.755 -1.586 1.00 0.00 C ATOM 344 O TYR A 20 12.006 -0.003 -1.913 1.00 0.00 O ATOM 345 CB TYR A 20 11.137 -3.190 -1.003 1.00 0.00 C ATOM 346 CG TYR A 20 12.322 -4.073 -0.684 1.00 0.00 C ATOM 347 CD1 TYR A 20 13.499 -3.979 -1.417 1.00 0.00 C ATOM 348 CD2 TYR A 20 12.265 -5.000 0.349 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.584 -4.783 -1.131 1.00 0.00 C ATOM 350 CE2 TYR A 20 13.348 -5.808 0.642 1.00 0.00 C ATOM 351 CZ TYR A 20 14.505 -5.696 -0.100 1.00 0.00 C ATOM 352 OH TYR A 20 15.583 -6.499 0.190 1.00 0.00 O ATOM 0 H TYR A 20 9.322 -1.555 0.292 1.00 0.00 H new ATOM 0 HA TYR A 20 12.266 -1.637 -0.035 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.235 -3.645 -0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.009 -3.145 -2.084 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.566 -3.265 -2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.361 -5.091 0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.491 -4.698 -1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 20 13.288 -6.524 1.449 1.00 0.00 H new ATOM 0 HH TYR A 20 15.362 -7.084 0.944 1.00 0.00 H new ATOM 362 N ARG A 21 9.900 -0.749 -2.181 1.00 0.00 N ATOM 363 CA ARG A 21 9.593 0.160 -3.276 1.00 0.00 C ATOM 364 C ARG A 21 9.856 1.611 -2.885 1.00 0.00 C ATOM 365 O ARG A 21 10.451 2.373 -3.648 1.00 0.00 O ATOM 366 CB ARG A 21 8.137 -0.007 -3.713 1.00 0.00 C ATOM 367 CG ARG A 21 7.930 0.145 -5.211 1.00 0.00 C ATOM 368 CD ARG A 21 7.972 1.604 -5.634 1.00 0.00 C ATOM 369 NE ARG A 21 8.258 1.753 -7.059 1.00 0.00 N ATOM 370 CZ ARG A 21 8.156 2.906 -7.718 1.00 0.00 C ATOM 371 NH1 ARG A 21 7.776 4.008 -7.085 1.00 0.00 N ATOM 372 NH2 ARG A 21 8.435 2.954 -9.013 1.00 0.00 N ATOM 0 H ARG A 21 9.132 -1.367 -1.921 1.00 0.00 H new ATOM 0 HA ARG A 21 10.249 -0.091 -4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.784 -0.991 -3.404 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.524 0.729 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.701 -0.412 -5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.971 -0.289 -5.493 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.016 2.075 -5.405 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.733 2.128 -5.055 1.00 0.00 H new ATOM 0 HE ARG A 21 8.553 0.927 -7.579 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.560 3.975 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.700 4.888 -7.595 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.727 2.109 -9.503 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.357 3.836 -9.519 1.00 0.00 H new ATOM 386 N ALA A 22 9.410 1.984 -1.694 1.00 0.00 N ATOM 387 CA ALA A 22 9.594 3.345 -1.201 1.00 0.00 C ATOM 388 C ALA A 22 11.031 3.574 -0.748 1.00 0.00 C ATOM 389 O ALA A 22 11.678 4.534 -1.166 1.00 0.00 O ATOM 390 CB ALA A 22 8.625 3.631 -0.063 1.00 0.00 C ATOM 0 H ALA A 22 8.918 1.365 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 22 9.385 4.033 -2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.774 4.650 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.601 3.518 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.805 2.930 0.753 1.00 0.00 H new ATOM 396 N ILE A 23 11.526 2.688 0.113 1.00 0.00 N ATOM 397 CA ILE A 23 12.886 2.797 0.623 1.00 0.00 C ATOM 398 C ILE A 23 13.891 2.944 -0.515 1.00 0.00 C ATOM 399 O ILE A 23 14.831 3.736 -0.432 1.00 0.00 O ATOM 400 CB ILE A 23 13.268 1.574 1.482 1.00 0.00 C ATOM 401 CG1 ILE A 23 12.243 1.365 2.599 1.00 0.00 C ATOM 402 CG2 ILE A 23 14.663 1.744 2.064 1.00 0.00 C ATOM 403 CD1 ILE A 23 12.045 2.583 3.475 1.00 0.00 C ATOM 0 H ILE A 23 11.004 1.888 0.471 1.00 0.00 H new ATOM 0 HA ILE A 23 12.917 3.690 1.247 1.00 0.00 H new ATOM 0 HB ILE A 23 13.268 0.691 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.287 1.087 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.561 0.528 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.915 0.871 2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.385 1.846 1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.690 2.637 2.689 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.305 2.362 4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.991 2.849 3.947 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.696 3.417 2.866 1.00 0.00 H new ATOM 415 N LYS A 24 13.686 2.174 -1.577 1.00 0.00 N ATOM 416 CA LYS A 24 14.566 2.210 -2.734 1.00 0.00 C ATOM 417 C LYS A 24 14.690 3.628 -3.286 1.00 0.00 C ATOM 418 O LYS A 24 15.748 4.024 -3.776 1.00 0.00 O ATOM 419 CB LYS A 24 14.050 1.269 -3.823 1.00 0.00 C ATOM 420 CG LYS A 24 14.653 -0.125 -3.759 1.00 0.00 C ATOM 421 CD LYS A 24 13.775 -1.145 -4.465 1.00 0.00 C ATOM 422 CE LYS A 24 14.602 -2.272 -5.063 1.00 0.00 C ATOM 423 NZ LYS A 24 13.923 -3.591 -4.926 1.00 0.00 N ATOM 0 H LYS A 24 12.913 1.514 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 24 15.554 1.879 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.966 1.191 -3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.265 1.704 -4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.642 -0.116 -4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.787 -0.417 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.054 -1.557 -3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.205 -0.653 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.787 -2.067 -6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.573 -2.311 -4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.390 -4.287 -5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.980 -3.910 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.925 -3.498 -5.203 1.00 0.00 H new ATOM 437 N LYS A 25 13.601 4.386 -3.203 1.00 0.00 N ATOM 438 CA LYS A 25 13.588 5.758 -3.694 1.00 0.00 C ATOM 439 C LYS A 25 14.514 6.641 -2.866 1.00 0.00 C ATOM 440 O LYS A 25 15.120 7.580 -3.384 1.00 0.00 O ATOM 441 CB LYS A 25 12.165 6.320 -3.660 1.00 0.00 C ATOM 442 CG LYS A 25 11.885 7.336 -4.755 1.00 0.00 C ATOM 443 CD LYS A 25 12.740 8.581 -4.592 1.00 0.00 C ATOM 444 CE LYS A 25 12.074 9.801 -5.208 1.00 0.00 C ATOM 445 NZ LYS A 25 12.193 9.808 -6.693 1.00 0.00 N ATOM 0 H LYS A 25 12.717 4.073 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 25 13.946 5.752 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.456 5.497 -3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.991 6.786 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.078 6.886 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.831 7.612 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.923 8.761 -3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.711 8.420 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.021 9.820 -4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.528 10.706 -4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.726 10.656 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.198 9.816 -6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.738 8.958 -7.082 1.00 0.00 H new