USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 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= -0.1 X(o=-0.1,f=-0.28) USER MOD Single : A 14 HIS : no HD1:sc= -3.07! C(o=-3.1!,f=-3.9!) USER MOD Single : A 15 GLN : amide:sc= 0.552 K(o=0.55,f=-0.029) USER MOD Single : A 16 ASN : amide:sc=-0.00854 X(o=-0.0085,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -89:sc= -1.13 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.552 -0.295 1.107 1.00 0.00 N ATOM 111 CA GLY A 9 -15.944 0.035 -0.219 1.00 0.00 C ATOM 112 C GLY A 9 -14.769 0.998 -0.021 1.00 0.00 C ATOM 113 O GLY A 9 -13.628 0.653 -0.262 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.602 -0.876 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.692 0.487 -0.871 1.00 0.00 H new ATOM 117 N LEU A 10 -15.046 2.202 0.426 1.00 0.00 N ATOM 118 CA LEU A 10 -13.950 3.200 0.654 1.00 0.00 C ATOM 119 C LEU A 10 -12.930 2.647 1.659 1.00 0.00 C ATOM 120 O LEU A 10 -11.744 2.891 1.541 1.00 0.00 O ATOM 121 CB LEU A 10 -14.647 4.442 1.223 1.00 0.00 C ATOM 122 CG LEU A 10 -13.967 5.706 0.689 1.00 0.00 C ATOM 123 CD1 LEU A 10 -15.007 6.818 0.532 1.00 0.00 C ATOM 124 CD2 LEU A 10 -12.885 6.160 1.672 1.00 0.00 C ATOM 0 H LEU A 10 -15.985 2.537 0.643 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.404 3.426 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.701 4.439 0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.605 4.427 2.312 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.513 5.491 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.523 7.718 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -15.779 6.498 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.461 7.031 1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.402 7.060 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.339 6.374 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.143 5.370 1.786 1.00 0.00 H new ATOM 136 N LEU A 11 -13.382 1.897 2.639 1.00 0.00 N ATOM 137 CA LEU A 11 -12.438 1.316 3.647 1.00 0.00 C ATOM 138 C LEU A 11 -11.373 0.466 2.939 1.00 0.00 C ATOM 139 O LEU A 11 -10.193 0.581 3.214 1.00 0.00 O ATOM 140 CB LEU A 11 -13.311 0.442 4.556 1.00 0.00 C ATOM 141 CG LEU A 11 -12.569 0.159 5.866 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.570 0.128 7.023 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.859 -1.195 5.772 1.00 0.00 C ATOM 0 H LEU A 11 -14.364 1.663 2.783 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.910 2.084 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.255 0.945 4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.552 -0.495 4.054 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.833 0.944 6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.042 -0.073 7.955 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.075 1.091 7.093 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.306 -0.656 6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.332 -1.395 6.705 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.594 -1.980 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.145 -1.175 4.949 1.00 0.00 H new ATOM 155 N HIS A 12 -11.785 -0.377 2.020 1.00 0.00 N ATOM 156 CA HIS A 12 -10.802 -1.230 1.279 1.00 0.00 C ATOM 157 C HIS A 12 -9.937 -0.354 0.364 1.00 0.00 C ATOM 158 O HIS A 12 -8.735 -0.525 0.287 1.00 0.00 O ATOM 159 CB HIS A 12 -11.651 -2.200 0.450 1.00 0.00 C ATOM 160 CG HIS A 12 -12.007 -3.401 1.285 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.049 -4.153 1.948 1.00 0.00 N ATOM 162 CD2 HIS A 12 -13.212 -3.991 1.574 1.00 0.00 C ATOM 163 CE1 HIS A 12 -11.689 -5.144 2.597 1.00 0.00 C ATOM 164 NE2 HIS A 12 -13.009 -5.091 2.402 1.00 0.00 N ATOM 0 H HIS A 12 -12.760 -0.510 1.752 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.127 -1.760 1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.558 -1.702 0.106 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.102 -2.512 -0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.172 -3.653 1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.195 -5.890 3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.717 -5.721 2.779 1.00 0.00 H new ATOM 172 N LEU A 13 -10.543 0.592 -0.316 1.00 0.00 N ATOM 173 CA LEU A 13 -9.760 1.497 -1.216 1.00 0.00 C ATOM 174 C LEU A 13 -8.714 2.264 -0.398 1.00 0.00 C ATOM 175 O LEU A 13 -7.595 2.465 -0.836 1.00 0.00 O ATOM 176 CB LEU A 13 -10.791 2.460 -1.817 1.00 0.00 C ATOM 177 CG LEU A 13 -10.838 2.277 -3.337 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.926 1.260 -3.697 1.00 0.00 C ATOM 179 CD2 LEU A 13 -11.157 3.618 -4.003 1.00 0.00 C ATOM 0 H LEU A 13 -11.546 0.776 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.224 0.950 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.775 2.271 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.529 3.489 -1.572 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.871 1.916 -3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.959 1.130 -4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.702 0.304 -3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.892 1.621 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.191 3.488 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -12.123 3.978 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.384 4.344 -3.748 1.00 0.00 H new ATOM 191 N HIS A 14 -9.071 2.679 0.795 1.00 0.00 N ATOM 192 CA HIS A 14 -8.104 3.420 1.663 1.00 0.00 C ATOM 193 C HIS A 14 -6.925 2.504 2.020 1.00 0.00 C ATOM 194 O HIS A 14 -5.779 2.854 1.820 1.00 0.00 O ATOM 195 CB HIS A 14 -8.904 3.801 2.917 1.00 0.00 C ATOM 196 CG HIS A 14 -7.972 4.310 3.984 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.476 5.603 3.976 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.436 3.709 5.095 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.679 5.738 5.053 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.620 4.612 5.769 1.00 0.00 N ATOM 0 H HIS A 14 -9.994 2.535 1.205 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.687 4.300 1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.641 4.565 2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.454 2.935 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.620 2.689 5.400 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.152 6.646 5.307 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.091 4.449 6.626 1.00 0.00 H new ATOM 208 N GLN A 15 -7.208 1.330 2.539 1.00 0.00 N ATOM 209 CA GLN A 15 -6.114 0.375 2.905 1.00 0.00 C ATOM 210 C GLN A 15 -5.205 0.123 1.694 1.00 0.00 C ATOM 211 O GLN A 15 -4.001 0.031 1.825 1.00 0.00 O ATOM 212 CB GLN A 15 -6.834 -0.913 3.320 1.00 0.00 C ATOM 213 CG GLN A 15 -5.854 -1.850 4.035 1.00 0.00 C ATOM 214 CD GLN A 15 -5.783 -1.491 5.523 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.752 -1.635 6.242 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.666 -1.030 6.019 1.00 0.00 N ATOM 0 H GLN A 15 -8.153 0.993 2.725 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.478 0.759 3.703 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.671 -0.677 3.978 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.249 -1.408 2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.174 -2.885 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.865 -1.769 3.584 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.852 -0.909 5.416 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.608 -0.791 7.009 1.00 0.00 H new ATOM 225 N ASN A 16 -5.778 0.020 0.517 1.00 0.00 N ATOM 226 CA ASN A 16 -4.956 -0.216 -0.713 1.00 0.00 C ATOM 227 C ASN A 16 -3.922 0.906 -0.887 1.00 0.00 C ATOM 228 O ASN A 16 -2.754 0.651 -1.097 1.00 0.00 O ATOM 229 CB ASN A 16 -5.962 -0.207 -1.869 1.00 0.00 C ATOM 230 CG ASN A 16 -5.338 -0.865 -3.100 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.588 -2.021 -3.377 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.527 -0.174 -3.857 1.00 0.00 N ATOM 0 H ASN A 16 -6.783 0.090 0.356 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.399 -1.152 -0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.868 -0.740 -1.580 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.255 0.817 -2.101 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.105 -0.606 -4.679 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.316 0.797 -3.626 1.00 0.00 H new ATOM 239 N ILE A 17 -4.346 2.142 -0.796 1.00 0.00 N ATOM 240 CA ILE A 17 -3.385 3.284 -0.950 1.00 0.00 C ATOM 241 C ILE A 17 -2.474 3.383 0.286 1.00 0.00 C ATOM 242 O ILE A 17 -1.319 3.750 0.185 1.00 0.00 O ATOM 243 CB ILE A 17 -4.270 4.533 -1.085 1.00 0.00 C ATOM 244 CG1 ILE A 17 -4.963 4.520 -2.452 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.412 5.797 -0.967 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.267 5.316 -2.376 1.00 0.00 C ATOM 0 H ILE A 17 -5.314 2.412 -0.622 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.728 3.162 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.017 4.529 -0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.306 4.951 -3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.169 3.494 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.047 6.678 -1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.917 5.811 0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.661 5.802 -1.757 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.757 5.305 -3.349 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.925 4.866 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.049 6.345 -2.091 1.00 0.00 H new ATOM 258 N VAL A 18 -2.989 3.051 1.446 1.00 0.00 N ATOM 259 CA VAL A 18 -2.161 3.118 2.696 1.00 0.00 C ATOM 260 C VAL A 18 -1.174 1.940 2.770 1.00 0.00 C ATOM 261 O VAL A 18 -0.283 1.922 3.601 1.00 0.00 O ATOM 262 CB VAL A 18 -3.173 3.052 3.847 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.439 2.960 5.189 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.044 4.312 3.837 1.00 0.00 C ATOM 0 H VAL A 18 -3.949 2.736 1.583 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.556 4.024 2.733 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.798 2.169 3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.167 2.914 5.999 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.821 2.062 5.205 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.807 3.838 5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.763 4.264 4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.412 5.192 3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.578 4.378 2.889 1.00 0.00 H new ATOM 274 N ASP A 19 -1.316 0.959 1.916 1.00 0.00 N ATOM 275 CA ASP A 19 -0.379 -0.206 1.948 1.00 0.00 C ATOM 276 C ASP A 19 0.516 -0.218 0.696 1.00 0.00 C ATOM 277 O ASP A 19 1.073 -1.238 0.335 1.00 0.00 O ATOM 278 CB ASP A 19 -1.280 -1.444 1.988 1.00 0.00 C ATOM 279 CG ASP A 19 -1.557 -1.831 3.444 1.00 0.00 C ATOM 280 OD1 ASP A 19 -2.495 -1.294 4.013 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.827 -2.658 3.966 1.00 0.00 O ATOM 0 H ASP A 19 -2.039 0.914 1.198 1.00 0.00 H new ATOM 0 HA ASP A 19 0.293 -0.167 2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.218 -1.241 1.470 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.801 -2.272 1.466 1.00 0.00 H new ATOM 286 N VAL A 20 0.667 0.908 0.037 1.00 0.00 N ATOM 287 CA VAL A 20 1.534 0.964 -1.182 1.00 0.00 C ATOM 288 C VAL A 20 2.665 1.970 -0.965 1.00 0.00 C ATOM 289 O VAL A 20 3.829 1.653 -1.103 1.00 0.00 O ATOM 290 CB VAL A 20 0.610 1.422 -2.318 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.436 1.707 -3.577 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.405 0.321 -2.622 1.00 0.00 C ATOM 0 H VAL A 20 0.226 1.791 0.292 1.00 0.00 H new ATOM 0 HA VAL A 20 1.996 0.003 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 20 0.090 2.330 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.775 2.032 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.163 2.492 -3.366 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.959 0.801 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.062 0.645 -3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.120 -0.585 -2.924 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.998 0.117 -1.731 1.00 0.00 H new ATOM 385 N LEU A 26 9.516 0.068 4.301 1.00 0.00 N ATOM 386 CA LEU A 26 9.881 -0.307 5.702 1.00 0.00 C ATOM 387 C LEU A 26 11.347 -0.764 5.784 1.00 0.00 C ATOM 388 O LEU A 26 11.748 -1.404 6.739 1.00 0.00 O ATOM 389 CB LEU A 26 8.936 -1.459 6.062 1.00 0.00 C ATOM 390 CG LEU A 26 7.789 -0.933 6.931 1.00 0.00 C ATOM 391 CD1 LEU A 26 6.723 -0.289 6.043 1.00 0.00 C ATOM 392 CD2 LEU A 26 7.167 -2.095 7.709 1.00 0.00 C ATOM 0 HA LEU A 26 9.783 0.535 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.539 -1.913 5.154 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.482 -2.237 6.595 1.00 0.00 H new ATOM 0 HG LEU A 26 8.176 -0.190 7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.909 0.084 6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.164 0.539 5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.336 -1.030 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.351 -1.723 8.328 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.783 -2.837 7.009 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.924 -2.554 8.345 1.00 0.00 H new ATOM 404 N SER A 27 12.151 -0.432 4.798 1.00 0.00 N ATOM 405 CA SER A 27 13.592 -0.840 4.828 1.00 0.00 C ATOM 406 C SER A 27 14.272 -0.322 6.108 1.00 0.00 C ATOM 407 O SER A 27 14.869 -1.095 6.832 1.00 0.00 O ATOM 408 CB SER A 27 14.223 -0.210 3.582 1.00 0.00 C ATOM 409 OG SER A 27 14.225 -1.160 2.525 1.00 0.00 O ATOM 0 H SER A 27 11.871 0.103 3.976 1.00 0.00 H new ATOM 0 HA SER A 27 13.707 -1.924 4.830 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.664 0.678 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.242 0.112 3.799 1.00 0.00 H new ATOM 0 HG SER A 27 14.627 -0.759 1.726 1.00 0.00 H new ATOM 415 N PRO A 28 14.152 0.968 6.360 1.00 0.00 N ATOM 416 CA PRO A 28 14.761 1.562 7.581 1.00 0.00 C ATOM 417 C PRO A 28 13.990 1.134 8.838 1.00 0.00 C ATOM 418 O PRO A 28 14.540 1.076 9.922 1.00 0.00 O ATOM 419 CB PRO A 28 14.645 3.067 7.350 1.00 0.00 C ATOM 420 CG PRO A 28 13.499 3.226 6.402 1.00 0.00 C ATOM 421 CD PRO A 28 13.453 1.984 5.552 1.00 0.00 C ATOM 0 HA PRO A 28 15.790 1.241 7.741 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.460 3.597 8.285 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.565 3.474 6.929 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.564 3.355 6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.632 4.113 5.782 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.427 1.686 5.338 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.947 2.139 4.593 1.00 0.00 H new ATOM 429 N ALA A 29 12.725 0.830 8.696 1.00 0.00 N ATOM 430 CA ALA A 29 11.913 0.399 9.876 1.00 0.00 C ATOM 431 C ALA A 29 12.333 -1.004 10.334 1.00 0.00 C ATOM 432 O ALA A 29 12.303 -1.310 11.509 1.00 0.00 O ATOM 433 CB ALA A 29 10.462 0.392 9.387 1.00 0.00 C ATOM 0 H ALA A 29 12.218 0.862 7.812 1.00 0.00 H new ATOM 0 HA ALA A 29 12.051 1.063 10.729 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.805 0.085 10.201 1.00 0.00 H new ATOM 0 HB2 ALA A 29 10.185 1.393 9.055 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.361 -0.306 8.556 1.00 0.00 H new ATOM 439 N ILE A 30 12.726 -1.857 9.418 1.00 0.00 N ATOM 440 CA ILE A 30 13.150 -3.239 9.811 1.00 0.00 C ATOM 441 C ILE A 30 14.634 -3.263 10.230 1.00 0.00 C ATOM 442 O ILE A 30 15.111 -4.239 10.776 1.00 0.00 O ATOM 443 CB ILE A 30 12.888 -4.104 8.559 1.00 0.00 C ATOM 444 CG1 ILE A 30 12.165 -5.398 8.966 1.00 0.00 C ATOM 445 CG2 ILE A 30 14.203 -4.451 7.844 1.00 0.00 C ATOM 446 CD1 ILE A 30 13.054 -6.234 9.894 1.00 0.00 C ATOM 0 H ILE A 30 12.772 -1.657 8.419 1.00 0.00 H new ATOM 0 HA ILE A 30 12.601 -3.613 10.675 1.00 0.00 H new ATOM 0 HB ILE A 30 12.263 -3.533 7.872 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.228 -5.157 9.468 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.910 -5.976 8.077 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.990 -5.061 6.966 1.00 0.00 H new ATOM 0 HG22 ILE A 30 14.703 -3.533 7.536 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.851 -5.006 8.523 1.00 0.00 H new ATOM 0 HD11 ILE A 30 12.530 -7.147 10.174 1.00 0.00 H new ATOM 0 HD12 ILE A 30 13.979 -6.491 9.378 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.286 -5.659 10.790 1.00 0.00 H new ATOM 458 N THR A 31 15.363 -2.201 9.984 1.00 0.00 N ATOM 459 CA THR A 31 16.810 -2.169 10.374 1.00 0.00 C ATOM 460 C THR A 31 17.003 -1.354 11.661 1.00 0.00 C ATOM 461 O THR A 31 17.794 -1.713 12.514 1.00 0.00 O ATOM 462 CB THR A 31 17.536 -1.500 9.198 1.00 0.00 C ATOM 463 OG1 THR A 31 16.871 -0.291 8.854 1.00 0.00 O ATOM 464 CG2 THR A 31 17.544 -2.442 7.991 1.00 0.00 C ATOM 0 H THR A 31 15.019 -1.355 9.530 1.00 0.00 H new ATOM 0 HA THR A 31 17.198 -3.168 10.573 1.00 0.00 H new ATOM 0 HB THR A 31 18.563 -1.279 9.488 1.00 0.00 H new ATOM 0 HG1 THR A 31 16.174 -0.478 8.191 1.00 0.00 H new ATOM 0 HG21 THR A 31 18.060 -1.963 7.159 1.00 0.00 H new ATOM 0 HG22 THR A 31 18.059 -3.366 8.254 1.00 0.00 H new ATOM 0 HG23 THR A 31 16.518 -2.669 7.700 1.00 0.00 H new ATOM 472 N LYS A 32 16.284 -0.265 11.810 1.00 0.00 N ATOM 473 CA LYS A 32 16.424 0.573 13.046 1.00 0.00 C ATOM 474 C LYS A 32 15.436 0.108 14.129 1.00 0.00 C ATOM 475 O LYS A 32 14.862 0.912 14.842 1.00 0.00 O ATOM 476 CB LYS A 32 16.101 2.002 12.592 1.00 0.00 C ATOM 477 CG LYS A 32 17.107 2.980 13.207 1.00 0.00 C ATOM 478 CD LYS A 32 18.215 3.285 12.194 1.00 0.00 C ATOM 479 CE LYS A 32 18.667 4.742 12.348 1.00 0.00 C ATOM 480 NZ LYS A 32 19.542 5.009 11.170 1.00 0.00 N ATOM 0 H LYS A 32 15.607 0.080 11.130 1.00 0.00 H new ATOM 0 HA LYS A 32 17.420 0.499 13.484 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.137 2.065 11.504 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.088 2.269 12.894 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.602 3.902 13.497 1.00 0.00 H new ATOM 0 HG3 LYS A 32 17.537 2.553 14.113 1.00 0.00 H new ATOM 0 HD2 LYS A 32 19.059 2.613 12.350 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.853 3.111 11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.813 5.419 12.365 1.00 0.00 H new ATOM 0 HE3 LYS A 32 19.209 4.889 13.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.888 5.989 11.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.351 4.355 11.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.998 4.869 10.295 1.00 0.00 H new ATOM 494 N TYR A 33 15.241 -1.181 14.261 1.00 0.00 N ATOM 495 CA TYR A 33 14.296 -1.707 15.294 1.00 0.00 C ATOM 496 C TYR A 33 14.764 -3.087 15.775 1.00 0.00 C ATOM 497 O TYR A 33 14.867 -3.339 16.962 1.00 0.00 O ATOM 498 CB TYR A 33 12.944 -1.820 14.581 1.00 0.00 C ATOM 499 CG TYR A 33 12.086 -0.624 14.923 1.00 0.00 C ATOM 500 CD1 TYR A 33 11.379 -0.592 16.132 1.00 0.00 C ATOM 501 CD2 TYR A 33 11.993 0.452 14.030 1.00 0.00 C ATOM 502 CE1 TYR A 33 10.583 0.515 16.447 1.00 0.00 C ATOM 503 CE2 TYR A 33 11.198 1.558 14.346 1.00 0.00 C ATOM 504 CZ TYR A 33 10.493 1.591 15.555 1.00 0.00 C ATOM 505 OH TYR A 33 9.707 2.682 15.866 1.00 0.00 O ATOM 0 H TYR A 33 15.698 -1.895 13.694 1.00 0.00 H new ATOM 0 HA TYR A 33 14.239 -1.061 16.170 1.00 0.00 H new ATOM 0 HB2 TYR A 33 13.094 -1.876 13.503 1.00 0.00 H new ATOM 0 HB3 TYR A 33 12.440 -2.739 14.880 1.00 0.00 H new ATOM 0 HD1 TYR A 33 11.448 -1.421 16.821 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.536 0.427 13.097 1.00 0.00 H new ATOM 0 HE1 TYR A 33 10.038 0.540 17.379 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.128 2.387 13.657 1.00 0.00 H new ATOM 0 HH TYR A 33 9.757 3.339 15.140 1.00 0.00 H new ATOM 515 N VAL A 34 15.049 -3.977 14.853 1.00 0.00 N ATOM 516 CA VAL A 34 15.515 -5.344 15.240 1.00 0.00 C ATOM 517 C VAL A 34 17.014 -5.304 15.574 1.00 0.00 C ATOM 518 O VAL A 34 17.846 -5.772 14.817 1.00 0.00 O ATOM 519 CB VAL A 34 15.248 -6.230 14.012 1.00 0.00 C ATOM 520 CG1 VAL A 34 15.455 -7.701 14.384 1.00 0.00 C ATOM 521 CG2 VAL A 34 13.806 -6.033 13.528 1.00 0.00 C ATOM 0 H VAL A 34 14.978 -3.814 13.849 1.00 0.00 H new ATOM 0 HA VAL A 34 15.000 -5.726 16.122 1.00 0.00 H new ATOM 0 HB VAL A 34 15.939 -5.950 13.217 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.265 -8.327 13.512 1.00 0.00 H new ATOM 0 HG12 VAL A 34 16.481 -7.850 14.721 1.00 0.00 H new ATOM 0 HG13 VAL A 34 14.767 -7.974 15.184 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.625 -6.664 12.658 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.114 -6.306 14.325 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.653 -4.988 13.257 1.00 0.00 H new