USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 174 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 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 14 HIS : no HE2:sc= -3.04! C(o=-3!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= -0.0436 X(o=-0.044,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -96:sc= 0.851 USER MOD Single : A 32 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0562) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.013 -0.788 0.642 1.00 0.00 N ATOM 111 CA GLY A 9 -15.708 -0.085 -0.639 1.00 0.00 C ATOM 112 C GLY A 9 -14.661 0.995 -0.370 1.00 0.00 C ATOM 113 O GLY A 9 -13.494 0.826 -0.672 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.338 -0.794 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.614 0.361 -1.050 1.00 0.00 H new ATOM 117 N LEU A 10 -15.070 2.098 0.209 1.00 0.00 N ATOM 118 CA LEU A 10 -14.099 3.195 0.518 1.00 0.00 C ATOM 119 C LEU A 10 -13.068 2.708 1.544 1.00 0.00 C ATOM 120 O LEU A 10 -11.891 2.991 1.428 1.00 0.00 O ATOM 121 CB LEU A 10 -14.941 4.337 1.101 1.00 0.00 C ATOM 122 CG LEU A 10 -15.219 5.380 0.014 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.504 5.016 -0.732 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.381 6.759 0.660 1.00 0.00 C ATOM 0 H LEU A 10 -16.035 2.286 0.481 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.548 3.516 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.880 3.946 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.415 4.799 1.936 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.385 5.400 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.699 5.760 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.392 4.035 -1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.338 4.994 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.579 7.502 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.214 6.736 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.466 7.022 1.190 1.00 0.00 H new ATOM 136 N LEU A 11 -13.505 1.971 2.542 1.00 0.00 N ATOM 137 CA LEU A 11 -12.557 1.449 3.578 1.00 0.00 C ATOM 138 C LEU A 11 -11.470 0.592 2.912 1.00 0.00 C ATOM 139 O LEU A 11 -10.294 0.744 3.186 1.00 0.00 O ATOM 140 CB LEU A 11 -13.418 0.594 4.515 1.00 0.00 C ATOM 141 CG LEU A 11 -12.632 0.268 5.790 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.495 0.577 7.016 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.256 -1.216 5.794 1.00 0.00 C ATOM 0 H LEU A 11 -14.481 1.709 2.682 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.049 2.250 4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.335 1.126 4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.713 -0.328 4.013 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.726 0.873 5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.936 0.345 7.922 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.763 1.634 7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.402 -0.027 6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.697 -1.447 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.162 -1.821 5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.641 -1.438 4.922 1.00 0.00 H new ATOM 155 N HIS A 12 -11.863 -0.297 2.030 1.00 0.00 N ATOM 156 CA HIS A 12 -10.864 -1.160 1.326 1.00 0.00 C ATOM 157 C HIS A 12 -9.923 -0.285 0.486 1.00 0.00 C ATOM 158 O HIS A 12 -8.731 -0.524 0.426 1.00 0.00 O ATOM 159 CB HIS A 12 -11.696 -2.086 0.429 1.00 0.00 C ATOM 160 CG HIS A 12 -10.784 -2.949 -0.405 1.00 0.00 C ATOM 161 ND1 HIS A 12 -9.768 -3.711 0.151 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.726 -3.179 -1.758 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.147 -4.354 -0.854 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.691 -4.065 -2.039 1.00 0.00 N ATOM 0 H HIS A 12 -12.835 -0.461 1.768 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.240 -1.728 2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.345 -2.713 1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.343 -1.494 -0.218 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.384 -2.739 -2.492 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.310 -5.023 -0.719 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.408 -4.418 -2.953 1.00 0.00 H new ATOM 172 N LEU A 13 -10.452 0.732 -0.151 1.00 0.00 N ATOM 173 CA LEU A 13 -9.593 1.636 -0.981 1.00 0.00 C ATOM 174 C LEU A 13 -8.542 2.327 -0.100 1.00 0.00 C ATOM 175 O LEU A 13 -7.401 2.482 -0.494 1.00 0.00 O ATOM 176 CB LEU A 13 -10.554 2.668 -1.580 1.00 0.00 C ATOM 177 CG LEU A 13 -9.895 3.341 -2.786 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.099 2.476 -4.032 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.529 4.716 -3.012 1.00 0.00 C ATOM 0 H LEU A 13 -11.442 0.976 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.051 1.090 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.482 2.183 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.815 3.415 -0.831 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.828 3.458 -2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.629 2.957 -4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.648 1.497 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.166 2.357 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.060 5.196 -3.871 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.596 4.598 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.383 5.334 -2.126 1.00 0.00 H new ATOM 191 N HIS A 14 -8.921 2.736 1.093 1.00 0.00 N ATOM 192 CA HIS A 14 -7.948 3.411 2.011 1.00 0.00 C ATOM 193 C HIS A 14 -6.787 2.459 2.332 1.00 0.00 C ATOM 194 O HIS A 14 -5.632 2.800 2.158 1.00 0.00 O ATOM 195 CB HIS A 14 -8.753 3.743 3.281 1.00 0.00 C ATOM 196 CG HIS A 14 -7.816 4.041 4.427 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.972 3.467 5.681 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.703 4.840 4.519 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.977 3.924 6.463 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.177 4.765 5.804 1.00 0.00 N ATOM 0 H HIS A 14 -9.864 2.630 1.468 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.512 4.307 1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.399 4.601 3.097 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.401 2.905 3.539 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.707 2.817 5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.298 5.436 3.715 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.842 3.645 7.497 1.00 0.00 H new ATOM 208 N GLN A 15 -7.090 1.267 2.791 1.00 0.00 N ATOM 209 CA GLN A 15 -6.009 0.286 3.118 1.00 0.00 C ATOM 210 C GLN A 15 -5.125 0.042 1.889 1.00 0.00 C ATOM 211 O GLN A 15 -3.926 -0.108 2.004 1.00 0.00 O ATOM 212 CB GLN A 15 -6.736 -1.000 3.525 1.00 0.00 C ATOM 213 CG GLN A 15 -6.005 -1.648 4.706 1.00 0.00 C ATOM 214 CD GLN A 15 -6.532 -1.062 6.019 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.443 -1.602 6.614 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.997 0.028 6.499 1.00 0.00 N ATOM 0 H GLN A 15 -8.040 0.932 2.953 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.356 0.647 3.912 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.767 -0.776 3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.774 -1.691 2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.155 -2.728 4.692 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.932 -1.474 4.623 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.232 0.483 6.001 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.344 0.425 7.372 1.00 0.00 H new ATOM 225 N ASN A 16 -5.707 0.015 0.714 1.00 0.00 N ATOM 226 CA ASN A 16 -4.897 -0.206 -0.523 1.00 0.00 C ATOM 227 C ASN A 16 -3.923 0.963 -0.735 1.00 0.00 C ATOM 228 O ASN A 16 -2.752 0.760 -0.985 1.00 0.00 O ATOM 229 CB ASN A 16 -5.917 -0.269 -1.665 1.00 0.00 C ATOM 230 CG ASN A 16 -5.297 -0.994 -2.863 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.649 -2.119 -3.155 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.383 -0.393 -3.574 1.00 0.00 N ATOM 0 H ASN A 16 -6.708 0.137 0.559 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.297 -1.114 -0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.816 -0.791 -1.336 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.220 0.738 -1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.965 -0.868 -4.374 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.086 0.552 -3.330 1.00 0.00 H new ATOM 239 N ILE A 17 -4.400 2.180 -0.635 1.00 0.00 N ATOM 240 CA ILE A 17 -3.500 3.364 -0.829 1.00 0.00 C ATOM 241 C ILE A 17 -2.495 3.472 0.330 1.00 0.00 C ATOM 242 O ILE A 17 -1.352 3.838 0.136 1.00 0.00 O ATOM 243 CB ILE A 17 -4.435 4.583 -0.858 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.276 4.555 -2.139 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.609 5.872 -0.824 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.488 5.479 -1.980 1.00 0.00 C ATOM 0 H ILE A 17 -5.373 2.406 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.912 3.286 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.091 4.550 0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.673 4.873 -2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.607 3.537 -2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.277 6.733 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.012 5.898 0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.949 5.904 -1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.084 5.457 -2.892 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.096 5.141 -1.141 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.147 6.497 -1.794 1.00 0.00 H new ATOM 258 N VAL A 18 -2.913 3.154 1.531 1.00 0.00 N ATOM 259 CA VAL A 18 -1.978 3.238 2.697 1.00 0.00 C ATOM 260 C VAL A 18 -0.992 2.058 2.679 1.00 0.00 C ATOM 261 O VAL A 18 0.061 2.115 3.287 1.00 0.00 O ATOM 262 CB VAL A 18 -2.887 3.195 3.936 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.072 2.849 5.185 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.532 4.569 4.128 1.00 0.00 C ATOM 0 H VAL A 18 -3.858 2.841 1.754 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.368 4.141 2.681 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.652 2.432 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.730 2.823 6.053 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.604 1.873 5.055 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.301 3.604 5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.179 4.548 5.005 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.754 5.320 4.269 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.123 4.820 3.247 1.00 0.00 H new ATOM 274 N ASP A 19 -1.318 1.001 1.979 1.00 0.00 N ATOM 275 CA ASP A 19 -0.395 -0.172 1.915 1.00 0.00 C ATOM 276 C ASP A 19 0.271 -0.276 0.530 1.00 0.00 C ATOM 277 O ASP A 19 0.751 -1.326 0.147 1.00 0.00 O ATOM 278 CB ASP A 19 -1.283 -1.393 2.185 1.00 0.00 C ATOM 279 CG ASP A 19 -0.479 -2.461 2.928 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.350 -2.345 4.135 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.006 -3.378 2.277 1.00 0.00 O ATOM 0 H ASP A 19 -2.184 0.900 1.449 1.00 0.00 H new ATOM 0 HA ASP A 19 0.417 -0.089 2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.151 -1.100 2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.659 -1.796 1.245 1.00 0.00 H new ATOM 286 N VAL A 20 0.317 0.799 -0.223 1.00 0.00 N ATOM 287 CA VAL A 20 0.968 0.737 -1.570 1.00 0.00 C ATOM 288 C VAL A 20 2.184 1.676 -1.640 1.00 0.00 C ATOM 289 O VAL A 20 3.158 1.388 -2.311 1.00 0.00 O ATOM 290 CB VAL A 20 -0.118 1.148 -2.577 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.285 2.670 -2.597 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.285 0.662 -3.970 1.00 0.00 C ATOM 0 H VAL A 20 -0.065 1.709 0.035 1.00 0.00 H new ATOM 0 HA VAL A 20 1.349 -0.261 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.066 0.698 -2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.058 2.942 -3.316 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.574 3.017 -1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.658 3.136 -2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.480 0.949 -4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.237 1.113 -4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.386 -0.423 -3.962 1.00 0.00 H new ATOM 385 N LEU A 26 11.437 1.184 -0.010 1.00 0.00 N ATOM 386 CA LEU A 26 12.574 0.314 0.417 1.00 0.00 C ATOM 387 C LEU A 26 12.922 -0.671 -0.707 1.00 0.00 C ATOM 388 O LEU A 26 12.735 -1.866 -0.581 1.00 0.00 O ATOM 389 CB LEU A 26 12.062 -0.432 1.651 1.00 0.00 C ATOM 390 CG LEU A 26 12.130 0.484 2.877 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.728 1.002 3.212 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.682 -0.300 4.070 1.00 0.00 C ATOM 0 HA LEU A 26 13.477 0.883 0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.036 -0.761 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.661 -1.327 1.821 1.00 0.00 H new ATOM 0 HG LEU A 26 12.785 1.328 2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.780 1.653 4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.335 1.562 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.070 0.160 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.731 0.352 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.028 -1.145 4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.681 -0.666 3.834 1.00 0.00 H new ATOM 404 N SER A 27 13.418 -0.168 -1.807 1.00 0.00 N ATOM 405 CA SER A 27 13.777 -1.058 -2.960 1.00 0.00 C ATOM 406 C SER A 27 14.811 -2.126 -2.549 1.00 0.00 C ATOM 407 O SER A 27 14.592 -3.297 -2.782 1.00 0.00 O ATOM 408 CB SER A 27 14.357 -0.128 -4.030 1.00 0.00 C ATOM 409 OG SER A 27 13.753 -0.425 -5.283 1.00 0.00 O ATOM 0 H SER A 27 13.592 0.825 -1.961 1.00 0.00 H new ATOM 0 HA SER A 27 12.906 -1.604 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.175 0.913 -3.762 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.438 -0.256 -4.094 1.00 0.00 H new ATOM 0 HG SER A 27 14.119 0.168 -5.972 1.00 0.00 H new ATOM 415 N PRO A 28 15.908 -1.695 -1.955 1.00 0.00 N ATOM 416 CA PRO A 28 16.967 -2.656 -1.529 1.00 0.00 C ATOM 417 C PRO A 28 16.518 -3.503 -0.325 1.00 0.00 C ATOM 418 O PRO A 28 17.150 -4.486 0.014 1.00 0.00 O ATOM 419 CB PRO A 28 18.141 -1.754 -1.152 1.00 0.00 C ATOM 420 CG PRO A 28 17.523 -0.441 -0.800 1.00 0.00 C ATOM 421 CD PRO A 28 16.271 -0.307 -1.625 1.00 0.00 C ATOM 0 HA PRO A 28 17.212 -3.375 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.700 -2.165 -0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 28 18.841 -1.651 -1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 28 17.290 -0.398 0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 28 18.212 0.378 -1.009 1.00 0.00 H new ATOM 0 HD2 PRO A 28 15.478 0.191 -1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 28 16.447 0.283 -2.524 1.00 0.00 H new ATOM 429 N ALA A 29 15.437 -3.135 0.317 1.00 0.00 N ATOM 430 CA ALA A 29 14.953 -3.924 1.490 1.00 0.00 C ATOM 431 C ALA A 29 13.831 -4.878 1.063 1.00 0.00 C ATOM 432 O ALA A 29 13.775 -6.012 1.499 1.00 0.00 O ATOM 433 CB ALA A 29 14.427 -2.885 2.484 1.00 0.00 C ATOM 0 H ALA A 29 14.869 -2.322 0.079 1.00 0.00 H new ATOM 0 HA ALA A 29 15.742 -4.538 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.053 -3.390 3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.234 -2.207 2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.619 -2.317 2.023 1.00 0.00 H new ATOM 439 N ILE A 30 12.940 -4.428 0.209 1.00 0.00 N ATOM 440 CA ILE A 30 11.820 -5.312 -0.250 1.00 0.00 C ATOM 441 C ILE A 30 12.343 -6.415 -1.184 1.00 0.00 C ATOM 442 O ILE A 30 11.738 -7.463 -1.308 1.00 0.00 O ATOM 443 CB ILE A 30 10.835 -4.380 -0.977 1.00 0.00 C ATOM 444 CG1 ILE A 30 9.478 -5.078 -1.111 1.00 0.00 C ATOM 445 CG2 ILE A 30 11.362 -4.029 -2.374 1.00 0.00 C ATOM 446 CD1 ILE A 30 8.727 -4.997 0.221 1.00 0.00 C ATOM 0 H ILE A 30 12.940 -3.489 -0.189 1.00 0.00 H new ATOM 0 HA ILE A 30 11.339 -5.826 0.582 1.00 0.00 H new ATOM 0 HB ILE A 30 10.727 -3.463 -0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.892 -4.607 -1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.620 -6.120 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.654 -3.369 -2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.325 -3.526 -2.284 1.00 0.00 H new ATOM 0 HG23 ILE A 30 11.483 -4.942 -2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.762 -5.494 0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.312 -5.488 0.999 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.572 -3.952 0.488 1.00 0.00 H new ATOM 458 N THR A 31 13.461 -6.190 -1.830 1.00 0.00 N ATOM 459 CA THR A 31 14.029 -7.229 -2.750 1.00 0.00 C ATOM 460 C THR A 31 14.430 -8.476 -1.953 1.00 0.00 C ATOM 461 O THR A 31 14.181 -9.594 -2.365 1.00 0.00 O ATOM 462 CB THR A 31 15.266 -6.582 -3.391 1.00 0.00 C ATOM 463 OG1 THR A 31 15.942 -5.779 -2.428 1.00 0.00 O ATOM 464 CG2 THR A 31 14.837 -5.712 -4.575 1.00 0.00 C ATOM 0 H THR A 31 14.007 -5.331 -1.761 1.00 0.00 H new ATOM 0 HA THR A 31 13.306 -7.545 -3.502 1.00 0.00 H new ATOM 0 HB THR A 31 15.938 -7.364 -3.743 1.00 0.00 H new ATOM 0 HG1 THR A 31 15.663 -4.845 -2.527 1.00 0.00 H new ATOM 0 HG21 THR A 31 15.717 -5.254 -5.028 1.00 0.00 H new ATOM 0 HG22 THR A 31 14.328 -6.330 -5.315 1.00 0.00 H new ATOM 0 HG23 THR A 31 14.161 -4.932 -4.227 1.00 0.00 H new ATOM 472 N LYS A 32 15.038 -8.287 -0.807 1.00 0.00 N ATOM 473 CA LYS A 32 15.445 -9.454 0.034 1.00 0.00 C ATOM 474 C LYS A 32 14.345 -9.777 1.058 1.00 0.00 C ATOM 475 O LYS A 32 14.610 -10.322 2.114 1.00 0.00 O ATOM 476 CB LYS A 32 16.731 -9.007 0.738 1.00 0.00 C ATOM 477 CG LYS A 32 17.557 -10.235 1.132 1.00 0.00 C ATOM 478 CD LYS A 32 18.381 -10.710 -0.070 1.00 0.00 C ATOM 479 CE LYS A 32 18.499 -12.239 -0.044 1.00 0.00 C ATOM 480 NZ LYS A 32 19.444 -12.545 1.070 1.00 0.00 N ATOM 0 H LYS A 32 15.270 -7.373 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 32 15.601 -10.357 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 32 17.312 -8.362 0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 32 16.487 -8.421 1.624 1.00 0.00 H new ATOM 0 HG2 LYS A 32 18.217 -9.990 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.899 -11.034 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.908 -10.388 -0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 32 19.373 -10.259 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.528 -12.705 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 32 18.875 -12.620 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 20.054 -13.342 0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.032 -11.710 1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.905 -12.797 1.923 1.00 0.00 H new ATOM 494 N TYR A 33 13.114 -9.443 0.749 1.00 0.00 N ATOM 495 CA TYR A 33 11.990 -9.721 1.691 1.00 0.00 C ATOM 496 C TYR A 33 10.904 -10.551 0.992 1.00 0.00 C ATOM 497 O TYR A 33 10.435 -11.540 1.522 1.00 0.00 O ATOM 498 CB TYR A 33 11.450 -8.339 2.072 1.00 0.00 C ATOM 499 CG TYR A 33 10.748 -8.419 3.404 1.00 0.00 C ATOM 500 CD1 TYR A 33 9.386 -8.741 3.460 1.00 0.00 C ATOM 501 CD2 TYR A 33 11.458 -8.173 4.584 1.00 0.00 C ATOM 502 CE1 TYR A 33 8.736 -8.815 4.697 1.00 0.00 C ATOM 503 CE2 TYR A 33 10.808 -8.248 5.820 1.00 0.00 C ATOM 504 CZ TYR A 33 9.447 -8.569 5.877 1.00 0.00 C ATOM 505 OH TYR A 33 8.805 -8.642 7.097 1.00 0.00 O ATOM 0 H TYR A 33 12.841 -8.987 -0.122 1.00 0.00 H new ATOM 0 HA TYR A 33 12.310 -10.291 2.563 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.267 -7.620 2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.760 -7.984 1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.838 -8.932 2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.508 -7.925 4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.686 -9.062 4.741 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.356 -8.058 6.731 1.00 0.00 H new ATOM 0 HH TYR A 33 9.443 -8.445 7.815 1.00 0.00 H new ATOM 515 N VAL A 34 10.506 -10.156 -0.193 1.00 0.00 N ATOM 516 CA VAL A 34 9.452 -10.920 -0.929 1.00 0.00 C ATOM 517 C VAL A 34 10.081 -12.125 -1.639 1.00 0.00 C ATOM 518 O VAL A 34 10.723 -11.990 -2.665 1.00 0.00 O ATOM 519 CB VAL A 34 8.868 -9.931 -1.947 1.00 0.00 C ATOM 520 CG1 VAL A 34 7.802 -10.629 -2.794 1.00 0.00 C ATOM 521 CG2 VAL A 34 8.232 -8.748 -1.210 1.00 0.00 C ATOM 0 H VAL A 34 10.866 -9.337 -0.682 1.00 0.00 H new ATOM 0 HA VAL A 34 8.681 -11.308 -0.263 1.00 0.00 H new ATOM 0 HB VAL A 34 9.668 -9.572 -2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.390 -9.923 -3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.251 -11.469 -3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.004 -10.993 -2.147 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.818 -8.047 -1.935 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.435 -9.110 -0.560 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.989 -8.244 -0.610 1.00 0.00 H new