USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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= -0.037 X(o=-0.037,f=-0.0059) USER MOD Single : A 14 HIS : no HE2:sc= -1.25 K(o=-1.3,f=-2!) USER MOD Single : A 15 GLN : amide:sc=-0.00217 X(o=-0.0022,f=-0.0022) USER MOD Single : A 16 ASN : amide:sc=-0.00612 X(o=-0.0061,f=-0.01) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -87:sc= 0.363 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 -15.810 -0.803 0.169 1.00 0.00 N ATOM 111 CA GLY A 9 -15.215 -0.018 -0.953 1.00 0.00 C ATOM 112 C GLY A 9 -14.318 1.086 -0.386 1.00 0.00 C ATOM 113 O GLY A 9 -13.124 1.102 -0.615 1.00 0.00 O ATOM 0 HA2 GLY A 9 -14.635 -0.674 -1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.005 0.419 -1.564 1.00 0.00 H new ATOM 117 N LEU A 10 -14.889 2.007 0.352 1.00 0.00 N ATOM 118 CA LEU A 10 -14.076 3.121 0.938 1.00 0.00 C ATOM 119 C LEU A 10 -13.019 2.568 1.905 1.00 0.00 C ATOM 120 O LEU A 10 -11.864 2.945 1.846 1.00 0.00 O ATOM 121 CB LEU A 10 -15.082 4.007 1.688 1.00 0.00 C ATOM 122 CG LEU A 10 -14.845 5.483 1.344 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.426 5.893 1.752 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.025 5.699 -0.162 1.00 0.00 C ATOM 0 H LEU A 10 -15.884 2.036 0.575 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.538 3.677 0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.099 3.722 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.981 3.855 2.763 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.566 6.094 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.265 6.942 1.505 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.300 5.750 2.825 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.702 5.279 1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.856 6.749 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.309 5.083 -0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.038 5.420 -0.451 1.00 0.00 H new ATOM 136 N LEU A 11 -13.406 1.680 2.791 1.00 0.00 N ATOM 137 CA LEU A 11 -12.425 1.098 3.764 1.00 0.00 C ATOM 138 C LEU A 11 -11.279 0.407 3.012 1.00 0.00 C ATOM 139 O LEU A 11 -10.117 0.673 3.261 1.00 0.00 O ATOM 140 CB LEU A 11 -13.227 0.079 4.584 1.00 0.00 C ATOM 141 CG LEU A 11 -12.374 -0.433 5.749 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.107 -0.185 7.071 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.125 -1.934 5.579 1.00 0.00 C ATOM 0 H LEU A 11 -14.361 1.332 2.883 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.973 1.860 4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.139 0.540 4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.531 -0.754 3.950 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.421 0.096 5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.499 -0.550 7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.284 0.884 7.194 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.061 -0.712 7.062 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.518 -2.298 6.408 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.078 -2.462 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.601 -2.112 4.640 1.00 0.00 H new ATOM 155 N HIS A 12 -11.603 -0.470 2.089 1.00 0.00 N ATOM 156 CA HIS A 12 -10.539 -1.177 1.307 1.00 0.00 C ATOM 157 C HIS A 12 -9.727 -0.165 0.491 1.00 0.00 C ATOM 158 O HIS A 12 -8.518 -0.261 0.404 1.00 0.00 O ATOM 159 CB HIS A 12 -11.284 -2.141 0.377 1.00 0.00 C ATOM 160 CG HIS A 12 -10.976 -3.563 0.764 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.639 -4.529 -0.173 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.952 -4.199 1.981 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.429 -5.681 0.490 1.00 0.00 C ATOM 164 NE2 HIS A 12 -10.606 -5.535 1.806 1.00 0.00 N ATOM 0 H HIS A 12 -12.560 -0.726 1.844 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.839 -1.705 1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.358 -1.962 0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.989 -1.964 -0.657 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.169 -3.732 2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.151 -6.611 0.016 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.508 -6.249 2.527 1.00 0.00 H new ATOM 172 N LEU A 13 -10.386 0.810 -0.097 1.00 0.00 N ATOM 173 CA LEU A 13 -9.658 1.842 -0.904 1.00 0.00 C ATOM 174 C LEU A 13 -8.590 2.530 -0.042 1.00 0.00 C ATOM 175 O LEU A 13 -7.482 2.757 -0.487 1.00 0.00 O ATOM 176 CB LEU A 13 -10.731 2.849 -1.340 1.00 0.00 C ATOM 177 CG LEU A 13 -10.135 3.832 -2.354 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.031 3.898 -3.594 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.042 5.223 -1.722 1.00 0.00 C ATOM 0 H LEU A 13 -11.397 0.934 -0.052 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.144 1.406 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.578 2.324 -1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.109 3.391 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.140 3.494 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.605 4.597 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.100 2.909 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.027 4.235 -3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.618 5.922 -2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.038 5.559 -1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.403 5.180 -0.840 1.00 0.00 H new ATOM 191 N HIS A 14 -8.915 2.852 1.191 1.00 0.00 N ATOM 192 CA HIS A 14 -7.917 3.514 2.092 1.00 0.00 C ATOM 193 C HIS A 14 -6.701 2.595 2.286 1.00 0.00 C ATOM 194 O HIS A 14 -5.568 3.011 2.133 1.00 0.00 O ATOM 195 CB HIS A 14 -8.661 3.731 3.420 1.00 0.00 C ATOM 196 CG HIS A 14 -7.679 4.047 4.519 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.678 3.365 5.727 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.660 4.963 4.606 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.687 3.876 6.480 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.035 4.853 5.844 1.00 0.00 N ATOM 0 H HIS A 14 -9.829 2.684 1.611 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.542 4.453 1.686 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.377 4.547 3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.231 2.838 3.677 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.313 2.613 5.995 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.385 5.663 3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.448 3.537 7.477 1.00 0.00 H new ATOM 208 N GLN A 15 -6.935 1.348 2.608 1.00 0.00 N ATOM 209 CA GLN A 15 -5.800 0.392 2.798 1.00 0.00 C ATOM 210 C GLN A 15 -5.098 0.147 1.456 1.00 0.00 C ATOM 211 O GLN A 15 -3.895 0.009 1.394 1.00 0.00 O ATOM 212 CB GLN A 15 -6.442 -0.897 3.317 1.00 0.00 C ATOM 213 CG GLN A 15 -6.600 -0.813 4.837 1.00 0.00 C ATOM 214 CD GLN A 15 -5.290 -1.230 5.512 1.00 0.00 C ATOM 215 OE1 GLN A 15 -4.979 -2.402 5.587 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.502 -0.314 6.008 1.00 0.00 N ATOM 0 H GLN A 15 -7.863 0.950 2.748 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.048 0.771 3.490 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.414 -1.046 2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.825 -1.755 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.865 0.203 5.130 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.413 -1.461 5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.762 0.670 5.946 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.627 -0.583 6.458 1.00 0.00 H new ATOM 225 N ASN A 16 -5.848 0.108 0.382 1.00 0.00 N ATOM 226 CA ASN A 16 -5.237 -0.115 -0.965 1.00 0.00 C ATOM 227 C ASN A 16 -4.292 1.042 -1.338 1.00 0.00 C ATOM 228 O ASN A 16 -3.461 0.906 -2.213 1.00 0.00 O ATOM 229 CB ASN A 16 -6.424 -0.174 -1.932 1.00 0.00 C ATOM 230 CG ASN A 16 -5.925 -0.475 -3.347 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.731 0.426 -4.138 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.704 -1.711 -3.701 1.00 0.00 N ATOM 0 H ASN A 16 -6.862 0.222 0.381 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.636 -1.024 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.127 -0.944 -1.613 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.962 0.774 -1.920 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.369 -1.920 -4.641 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.867 -2.468 -3.037 1.00 0.00 H new ATOM 239 N ILE A 17 -4.411 2.175 -0.687 1.00 0.00 N ATOM 240 CA ILE A 17 -3.515 3.327 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.449 3.483 0.084 1.00 0.00 C ATOM 242 O ILE A 17 -1.277 3.642 -0.198 1.00 0.00 O ATOM 243 CB ILE A 17 -4.438 4.553 -1.057 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.397 4.424 -2.246 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.599 5.825 -1.219 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.542 5.428 -2.097 1.00 0.00 C ATOM 0 H ILE A 17 -5.090 2.350 0.054 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.984 3.191 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.008 4.610 -0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.862 4.604 -3.178 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.794 3.410 -2.297 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.257 6.693 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.915 5.920 -0.375 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.027 5.768 -2.145 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.221 5.333 -2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.084 5.227 -1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.137 6.440 -2.068 1.00 0.00 H new ATOM 258 N VAL A 18 -2.851 3.436 1.330 1.00 0.00 N ATOM 259 CA VAL A 18 -1.869 3.584 2.452 1.00 0.00 C ATOM 260 C VAL A 18 -0.977 2.342 2.568 1.00 0.00 C ATOM 261 O VAL A 18 0.196 2.442 2.873 1.00 0.00 O ATOM 262 CB VAL A 18 -2.725 3.754 3.715 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.841 3.671 4.962 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.421 5.116 3.683 1.00 0.00 C ATOM 0 H VAL A 18 -3.819 3.301 1.621 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.200 4.430 2.294 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.470 2.959 3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.457 3.793 5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.346 2.701 4.993 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.090 4.461 4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.028 5.235 4.580 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.672 5.907 3.644 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.060 5.178 2.802 1.00 0.00 H new ATOM 274 N ASP A 19 -1.523 1.177 2.333 1.00 0.00 N ATOM 275 CA ASP A 19 -0.704 -0.073 2.441 1.00 0.00 C ATOM 276 C ASP A 19 0.026 -0.382 1.122 1.00 0.00 C ATOM 277 O ASP A 19 0.775 -1.337 1.039 1.00 0.00 O ATOM 278 CB ASP A 19 -1.703 -1.186 2.779 1.00 0.00 C ATOM 279 CG ASP A 19 -1.230 -1.934 4.027 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.352 -2.770 3.896 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.756 -1.657 5.092 1.00 0.00 O ATOM 0 H ASP A 19 -2.499 1.035 2.071 1.00 0.00 H new ATOM 0 HA ASP A 19 0.072 0.026 3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.692 -0.762 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.792 -1.876 1.940 1.00 0.00 H new ATOM 286 N VAL A 20 -0.168 0.411 0.096 1.00 0.00 N ATOM 287 CA VAL A 20 0.539 0.144 -1.194 1.00 0.00 C ATOM 288 C VAL A 20 1.538 1.269 -1.480 1.00 0.00 C ATOM 289 O VAL A 20 2.701 1.022 -1.731 1.00 0.00 O ATOM 290 CB VAL A 20 -0.561 0.093 -2.262 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.072 -0.020 -3.652 1.00 0.00 C ATOM 292 CG2 VAL A 20 -1.452 -1.130 -2.016 1.00 0.00 C ATOM 0 H VAL A 20 -0.781 1.226 0.096 1.00 0.00 H new ATOM 0 HA VAL A 20 1.107 -0.786 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.158 1.004 -2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.713 -0.056 -4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.710 0.845 -3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.670 -0.930 -3.707 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.235 -1.168 -2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.849 -2.036 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.907 -1.056 -1.028 1.00 0.00 H new ATOM 385 N LEU A 26 10.096 3.892 -3.925 1.00 0.00 N ATOM 386 CA LEU A 26 11.337 3.652 -4.734 1.00 0.00 C ATOM 387 C LEU A 26 11.838 4.961 -5.368 1.00 0.00 C ATOM 388 O LEU A 26 12.204 4.999 -6.528 1.00 0.00 O ATOM 389 CB LEU A 26 10.926 2.648 -5.818 1.00 0.00 C ATOM 390 CG LEU A 26 10.728 1.263 -5.192 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.235 1.011 -4.963 1.00 0.00 C ATOM 392 CD2 LEU A 26 11.283 0.192 -6.134 1.00 0.00 C ATOM 0 HA LEU A 26 12.153 3.274 -4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.004 2.975 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.691 2.601 -6.593 1.00 0.00 H new ATOM 0 HG LEU A 26 11.255 1.220 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.096 0.026 -4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.836 1.772 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.708 1.056 -5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.142 -0.793 -5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.757 0.238 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.346 0.367 -6.298 1.00 0.00 H new ATOM 404 N SER A 27 11.853 6.030 -4.609 1.00 0.00 N ATOM 405 CA SER A 27 12.322 7.344 -5.157 1.00 0.00 C ATOM 406 C SER A 27 13.747 7.229 -5.729 1.00 0.00 C ATOM 407 O SER A 27 13.963 7.560 -6.876 1.00 0.00 O ATOM 408 CB SER A 27 12.287 8.316 -3.974 1.00 0.00 C ATOM 409 OG SER A 27 10.984 8.876 -3.869 1.00 0.00 O ATOM 0 H SER A 27 11.560 6.050 -3.632 1.00 0.00 H new ATOM 0 HA SER A 27 11.690 7.683 -5.978 1.00 0.00 H new ATOM 0 HB2 SER A 27 12.548 7.796 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.025 9.106 -4.114 1.00 0.00 H new ATOM 0 HG SER A 27 10.955 9.498 -3.112 1.00 0.00 H new ATOM 415 N PRO A 28 14.679 6.762 -4.920 1.00 0.00 N ATOM 416 CA PRO A 28 16.084 6.613 -5.389 1.00 0.00 C ATOM 417 C PRO A 28 16.216 5.442 -6.374 1.00 0.00 C ATOM 418 O PRO A 28 17.088 5.429 -7.222 1.00 0.00 O ATOM 419 CB PRO A 28 16.867 6.340 -4.108 1.00 0.00 C ATOM 420 CG PRO A 28 15.868 5.756 -3.160 1.00 0.00 C ATOM 421 CD PRO A 28 14.524 6.336 -3.519 1.00 0.00 C ATOM 0 HA PRO A 28 16.444 7.491 -5.925 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.690 5.649 -4.289 1.00 0.00 H new ATOM 0 HB3 PRO A 28 17.302 7.256 -3.708 1.00 0.00 H new ATOM 0 HG2 PRO A 28 15.852 4.669 -3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.129 5.997 -2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.730 5.597 -3.413 1.00 0.00 H new ATOM 0 HD3 PRO A 28 14.267 7.176 -2.873 1.00 0.00 H new ATOM 429 N ALA A 29 15.356 4.462 -6.265 1.00 0.00 N ATOM 430 CA ALA A 29 15.422 3.287 -7.187 1.00 0.00 C ATOM 431 C ALA A 29 14.939 3.674 -8.592 1.00 0.00 C ATOM 432 O ALA A 29 15.500 3.248 -9.583 1.00 0.00 O ATOM 433 CB ALA A 29 14.490 2.241 -6.570 1.00 0.00 C ATOM 0 H ALA A 29 14.607 4.425 -5.574 1.00 0.00 H new ATOM 0 HA ALA A 29 16.440 2.914 -7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.485 1.346 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.841 1.986 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.480 2.645 -6.508 1.00 0.00 H new ATOM 439 N ILE A 30 13.902 4.473 -8.685 1.00 0.00 N ATOM 440 CA ILE A 30 13.382 4.879 -10.030 1.00 0.00 C ATOM 441 C ILE A 30 14.233 6.006 -10.647 1.00 0.00 C ATOM 442 O ILE A 30 14.095 6.317 -11.814 1.00 0.00 O ATOM 443 CB ILE A 30 11.938 5.345 -9.776 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.141 5.276 -11.083 1.00 0.00 C ATOM 445 CG2 ILE A 30 11.928 6.784 -9.249 1.00 0.00 C ATOM 446 CD1 ILE A 30 9.662 5.036 -10.768 1.00 0.00 C ATOM 0 H ILE A 30 13.394 4.861 -7.890 1.00 0.00 H new ATOM 0 HA ILE A 30 13.424 4.057 -10.744 1.00 0.00 H new ATOM 0 HB ILE A 30 11.483 4.692 -9.031 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.259 6.204 -11.642 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.524 4.473 -11.713 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.900 7.100 -9.074 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.487 6.833 -8.314 1.00 0.00 H new ATOM 0 HG23 ILE A 30 12.390 7.444 -9.983 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.095 4.987 -11.698 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.553 4.096 -10.227 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.283 5.854 -10.155 1.00 0.00 H new ATOM 458 N THR A 31 15.106 6.615 -9.883 1.00 0.00 N ATOM 459 CA THR A 31 15.957 7.716 -10.440 1.00 0.00 C ATOM 460 C THR A 31 17.365 7.197 -10.764 1.00 0.00 C ATOM 461 O THR A 31 17.962 7.592 -11.745 1.00 0.00 O ATOM 462 CB THR A 31 16.015 8.789 -9.345 1.00 0.00 C ATOM 463 OG1 THR A 31 16.362 8.187 -8.103 1.00 0.00 O ATOM 464 CG2 THR A 31 14.652 9.476 -9.221 1.00 0.00 C ATOM 0 H THR A 31 15.267 6.399 -8.899 1.00 0.00 H new ATOM 0 HA THR A 31 15.546 8.112 -11.368 1.00 0.00 H new ATOM 0 HB THR A 31 16.768 9.531 -9.609 1.00 0.00 H new ATOM 0 HG1 THR A 31 15.550 7.871 -7.655 1.00 0.00 H new ATOM 0 HG21 THR A 31 14.698 10.237 -8.442 1.00 0.00 H new ATOM 0 HG22 THR A 31 14.393 9.944 -10.171 1.00 0.00 H new ATOM 0 HG23 THR A 31 13.894 8.737 -8.962 1.00 0.00 H new ATOM 472 N LYS A 32 17.897 6.313 -9.953 1.00 0.00 N ATOM 473 CA LYS A 32 19.263 5.769 -10.226 1.00 0.00 C ATOM 474 C LYS A 32 19.159 4.489 -11.070 1.00 0.00 C ATOM 475 O LYS A 32 19.802 3.492 -10.792 1.00 0.00 O ATOM 476 CB LYS A 32 19.859 5.474 -8.846 1.00 0.00 C ATOM 477 CG LYS A 32 21.389 5.502 -8.928 1.00 0.00 C ATOM 478 CD LYS A 32 21.874 6.951 -9.051 1.00 0.00 C ATOM 479 CE LYS A 32 23.182 6.990 -9.852 1.00 0.00 C ATOM 480 NZ LYS A 32 22.768 7.173 -11.275 1.00 0.00 N ATOM 0 H LYS A 32 17.444 5.946 -9.116 1.00 0.00 H new ATOM 0 HA LYS A 32 19.886 6.465 -10.788 1.00 0.00 H new ATOM 0 HB2 LYS A 32 19.510 6.212 -8.123 1.00 0.00 H new ATOM 0 HB3 LYS A 32 19.522 4.499 -8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.819 5.039 -8.040 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.727 4.921 -9.786 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.115 7.558 -9.545 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.030 7.378 -8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.822 7.808 -9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.750 6.069 -9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.613 7.208 -11.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 22.166 6.377 -11.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.236 8.062 -11.370 1.00 0.00 H new ATOM 494 N TYR A 33 18.353 4.519 -12.102 1.00 0.00 N ATOM 495 CA TYR A 33 18.188 3.324 -12.982 1.00 0.00 C ATOM 496 C TYR A 33 17.935 3.775 -14.426 1.00 0.00 C ATOM 497 O TYR A 33 18.626 3.369 -15.341 1.00 0.00 O ATOM 498 CB TYR A 33 16.968 2.582 -12.426 1.00 0.00 C ATOM 499 CG TYR A 33 17.390 1.234 -11.889 1.00 0.00 C ATOM 500 CD1 TYR A 33 17.534 0.147 -12.760 1.00 0.00 C ATOM 501 CD2 TYR A 33 17.635 1.069 -10.520 1.00 0.00 C ATOM 502 CE1 TYR A 33 17.922 -1.103 -12.263 1.00 0.00 C ATOM 503 CE2 TYR A 33 18.021 -0.181 -10.023 1.00 0.00 C ATOM 504 CZ TYR A 33 18.166 -1.267 -10.894 1.00 0.00 C ATOM 505 OH TYR A 33 18.546 -2.501 -10.404 1.00 0.00 O ATOM 0 H TYR A 33 17.797 5.330 -12.374 1.00 0.00 H new ATOM 0 HA TYR A 33 19.074 2.689 -12.993 1.00 0.00 H new ATOM 0 HB2 TYR A 33 16.503 3.170 -11.634 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.221 2.454 -13.209 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.346 0.273 -13.816 1.00 0.00 H new ATOM 0 HD2 TYR A 33 17.526 1.907 -9.847 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.033 -1.941 -12.935 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.207 -0.308 -8.967 1.00 0.00 H new ATOM 0 HH TYR A 33 18.676 -2.442 -9.434 1.00 0.00 H new ATOM 515 N VAL A 34 16.952 4.621 -14.633 1.00 0.00 N ATOM 516 CA VAL A 34 16.653 5.111 -16.015 1.00 0.00 C ATOM 517 C VAL A 34 17.430 6.413 -16.285 1.00 0.00 C ATOM 518 O VAL A 34 16.868 7.418 -16.680 1.00 0.00 O ATOM 519 CB VAL A 34 15.134 5.355 -16.033 1.00 0.00 C ATOM 520 CG1 VAL A 34 14.694 5.804 -17.431 1.00 0.00 C ATOM 521 CG2 VAL A 34 14.399 4.057 -15.673 1.00 0.00 C ATOM 0 H VAL A 34 16.344 4.993 -13.903 1.00 0.00 H new ATOM 0 HA VAL A 34 16.950 4.401 -16.787 1.00 0.00 H new ATOM 0 HB VAL A 34 14.893 6.131 -15.307 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.617 5.975 -17.436 1.00 0.00 H new ATOM 0 HG12 VAL A 34 15.209 6.727 -17.696 1.00 0.00 H new ATOM 0 HG13 VAL A 34 14.942 5.029 -18.157 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.323 4.232 -15.686 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.650 3.284 -16.399 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.701 3.732 -14.678 1.00 0.00 H new