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 X(o=0,f=-0.13) USER MOD Single : A 14 HIS : no HD1:sc= -1.76 X(o=-1.8,f=-2!) USER MOD Single : A 15 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.042) USER MOD Single : A 16 ASN : amide:sc=-0.000753 X(o=-0.00075,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 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 -16.608 0.102 0.248 1.00 0.00 N ATOM 111 CA GLY A 9 -15.715 0.298 -0.934 1.00 0.00 C ATOM 112 C GLY A 9 -14.570 1.239 -0.557 1.00 0.00 C ATOM 113 O GLY A 9 -13.409 0.907 -0.706 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.317 -0.661 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.282 0.713 -1.767 1.00 0.00 H new ATOM 117 N LEU A 10 -14.891 2.410 -0.065 1.00 0.00 N ATOM 118 CA LEU A 10 -13.821 3.382 0.331 1.00 0.00 C ATOM 119 C LEU A 10 -13.024 2.849 1.533 1.00 0.00 C ATOM 120 O LEU A 10 -11.846 3.122 1.667 1.00 0.00 O ATOM 121 CB LEU A 10 -14.552 4.687 0.688 1.00 0.00 C ATOM 122 CG LEU A 10 -15.538 4.453 1.842 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.943 4.993 3.145 1.00 0.00 C ATOM 124 CD2 LEU A 10 -16.850 5.183 1.544 1.00 0.00 C ATOM 0 H LEU A 10 -15.846 2.736 0.080 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.102 3.539 -0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.828 5.451 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.087 5.062 -0.185 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.727 3.384 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.645 4.826 3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.007 4.477 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.753 6.061 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.552 5.018 2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.657 6.251 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -17.277 4.800 0.617 1.00 0.00 H new ATOM 136 N LEU A 11 -13.650 2.087 2.403 1.00 0.00 N ATOM 137 CA LEU A 11 -12.918 1.536 3.587 1.00 0.00 C ATOM 138 C LEU A 11 -11.810 0.583 3.121 1.00 0.00 C ATOM 139 O LEU A 11 -10.694 0.634 3.602 1.00 0.00 O ATOM 140 CB LEU A 11 -13.972 0.776 4.405 1.00 0.00 C ATOM 141 CG LEU A 11 -13.852 1.141 5.892 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.418 0.902 6.377 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.218 2.616 6.089 1.00 0.00 C ATOM 0 H LEU A 11 -14.634 1.825 2.343 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.443 2.320 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.970 1.020 4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.839 -0.298 4.275 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.533 0.515 6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.343 1.164 7.432 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.159 -0.148 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.731 1.521 5.800 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.133 2.874 7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.540 3.240 5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -15.242 2.784 5.756 1.00 0.00 H new ATOM 155 N HIS A 12 -12.111 -0.276 2.178 1.00 0.00 N ATOM 156 CA HIS A 12 -11.076 -1.227 1.663 1.00 0.00 C ATOM 157 C HIS A 12 -10.024 -0.464 0.847 1.00 0.00 C ATOM 158 O HIS A 12 -8.847 -0.772 0.894 1.00 0.00 O ATOM 159 CB HIS A 12 -11.845 -2.210 0.771 1.00 0.00 C ATOM 160 CG HIS A 12 -12.357 -3.360 1.599 1.00 0.00 C ATOM 161 ND1 HIS A 12 -13.133 -3.172 2.733 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.213 -4.720 1.468 1.00 0.00 C ATOM 163 CE1 HIS A 12 -13.423 -4.386 3.234 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.886 -5.365 2.501 1.00 0.00 N ATOM 0 H HIS A 12 -13.029 -0.360 1.742 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.547 -1.740 2.466 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.678 -1.700 0.286 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.195 -2.582 -0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.661 -5.214 0.682 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.017 -4.549 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.955 -6.370 2.664 1.00 0.00 H new ATOM 172 N LEU A 13 -10.444 0.535 0.103 1.00 0.00 N ATOM 173 CA LEU A 13 -9.480 1.332 -0.722 1.00 0.00 C ATOM 174 C LEU A 13 -8.416 1.984 0.172 1.00 0.00 C ATOM 175 O LEU A 13 -7.250 2.030 -0.177 1.00 0.00 O ATOM 176 CB LEU A 13 -10.332 2.403 -1.409 1.00 0.00 C ATOM 177 CG LEU A 13 -9.627 2.885 -2.679 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.059 2.018 -3.863 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.009 4.343 -2.951 1.00 0.00 C ATOM 0 H LEU A 13 -11.417 0.833 0.032 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.948 0.710 -1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.313 1.997 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.496 3.241 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.548 2.809 -2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.557 2.361 -4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.790 0.979 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.138 2.095 -3.996 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.508 4.688 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.088 4.418 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.703 4.963 -2.108 1.00 0.00 H new ATOM 191 N HIS A 14 -8.811 2.484 1.320 1.00 0.00 N ATOM 192 CA HIS A 14 -7.829 3.131 2.247 1.00 0.00 C ATOM 193 C HIS A 14 -6.676 2.161 2.550 1.00 0.00 C ATOM 194 O HIS A 14 -5.519 2.499 2.402 1.00 0.00 O ATOM 195 CB HIS A 14 -8.636 3.454 3.517 1.00 0.00 C ATOM 196 CG HIS A 14 -7.724 3.515 4.718 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.702 2.515 5.677 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.797 4.444 5.123 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.788 2.862 6.603 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.208 4.030 6.314 1.00 0.00 N ATOM 0 H HIS A 14 -9.774 2.471 1.655 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.377 4.028 1.823 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.152 4.406 3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.402 2.694 3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.561 5.357 4.597 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.552 2.268 7.474 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.488 4.514 6.851 1.00 0.00 H new ATOM 208 N GLN A 15 -6.990 0.958 2.967 1.00 0.00 N ATOM 209 CA GLN A 15 -5.917 -0.040 3.276 1.00 0.00 C ATOM 210 C GLN A 15 -5.104 -0.364 2.014 1.00 0.00 C ATOM 211 O GLN A 15 -3.922 -0.637 2.087 1.00 0.00 O ATOM 212 CB GLN A 15 -6.660 -1.285 3.774 1.00 0.00 C ATOM 213 CG GLN A 15 -5.658 -2.298 4.339 1.00 0.00 C ATOM 214 CD GLN A 15 -4.956 -1.710 5.569 1.00 0.00 C ATOM 215 OE1 GLN A 15 -3.744 -1.679 5.631 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.668 -1.243 6.557 1.00 0.00 N ATOM 0 H GLN A 15 -7.943 0.624 3.107 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.210 0.335 4.016 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.381 -1.006 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.223 -1.735 2.956 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.173 -3.220 4.610 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.921 -2.556 3.578 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.687 -1.268 6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.206 -0.853 7.379 1.00 0.00 H new ATOM 225 N ASN A 16 -5.727 -0.335 0.860 1.00 0.00 N ATOM 226 CA ASN A 16 -4.990 -0.641 -0.406 1.00 0.00 C ATOM 227 C ASN A 16 -4.038 0.510 -0.768 1.00 0.00 C ATOM 228 O ASN A 16 -2.883 0.292 -1.085 1.00 0.00 O ATOM 229 CB ASN A 16 -6.081 -0.793 -1.471 1.00 0.00 C ATOM 230 CG ASN A 16 -5.555 -1.642 -2.631 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.905 -2.798 -2.759 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.722 -1.115 -3.486 1.00 0.00 N ATOM 0 H ASN A 16 -6.715 -0.112 0.741 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.376 -1.537 -0.317 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.964 -1.261 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.387 0.188 -1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.365 -1.674 -4.261 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.428 -0.144 -3.379 1.00 0.00 H new ATOM 239 N ILE A 17 -4.517 1.730 -0.728 1.00 0.00 N ATOM 240 CA ILE A 17 -3.645 2.899 -1.074 1.00 0.00 C ATOM 241 C ILE A 17 -2.609 3.141 0.033 1.00 0.00 C ATOM 242 O ILE A 17 -1.461 3.434 -0.242 1.00 0.00 O ATOM 243 CB ILE A 17 -4.597 4.097 -1.197 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.569 3.876 -2.367 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.789 5.377 -1.442 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.789 3.655 -3.668 1.00 0.00 C ATOM 0 H ILE A 17 -5.475 1.968 -0.471 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.088 2.732 -1.996 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.164 4.195 -0.271 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.204 3.014 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.227 4.739 -2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.468 6.225 -1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.107 5.542 -0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.216 5.275 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.488 3.500 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.173 4.530 -3.876 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.150 2.778 -3.565 1.00 0.00 H new ATOM 258 N VAL A 18 -3.002 3.016 1.278 1.00 0.00 N ATOM 259 CA VAL A 18 -2.034 3.235 2.401 1.00 0.00 C ATOM 260 C VAL A 18 -0.895 2.208 2.327 1.00 0.00 C ATOM 261 O VAL A 18 0.222 2.483 2.721 1.00 0.00 O ATOM 262 CB VAL A 18 -2.861 3.064 3.685 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.936 2.916 4.897 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.748 4.296 3.882 1.00 0.00 C ATOM 0 H VAL A 18 -3.950 2.772 1.566 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.565 4.218 2.361 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.476 2.169 3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.535 2.796 5.800 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.300 2.041 4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.314 3.806 4.991 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.337 4.179 4.792 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.123 5.185 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.417 4.403 3.028 1.00 0.00 H new ATOM 274 N ASP A 19 -1.170 1.035 1.813 1.00 0.00 N ATOM 275 CA ASP A 19 -0.105 -0.012 1.696 1.00 0.00 C ATOM 276 C ASP A 19 0.833 0.291 0.516 1.00 0.00 C ATOM 277 O ASP A 19 1.910 -0.262 0.418 1.00 0.00 O ATOM 278 CB ASP A 19 -0.855 -1.327 1.457 1.00 0.00 C ATOM 279 CG ASP A 19 -0.859 -2.159 2.741 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.356 -1.671 3.743 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.364 -3.273 2.701 1.00 0.00 O ATOM 0 H ASP A 19 -2.088 0.755 1.468 1.00 0.00 H new ATOM 0 HA ASP A 19 0.519 -0.052 2.589 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.878 -1.121 1.142 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.380 -1.887 0.651 1.00 0.00 H new ATOM 286 N VAL A 20 0.437 1.162 -0.378 1.00 0.00 N ATOM 287 CA VAL A 20 1.317 1.496 -1.538 1.00 0.00 C ATOM 288 C VAL A 20 1.983 2.858 -1.312 1.00 0.00 C ATOM 289 O VAL A 20 3.133 3.060 -1.651 1.00 0.00 O ATOM 290 CB VAL A 20 0.389 1.537 -2.757 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.195 1.922 -3.998 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.235 0.154 -2.974 1.00 0.00 C ATOM 0 H VAL A 20 -0.456 1.655 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 20 2.117 0.768 -1.673 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.398 2.272 -2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.536 1.951 -4.865 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.644 2.904 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.981 1.185 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.895 0.184 -3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.554 -0.579 -3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.809 -0.129 -2.091 1.00 0.00 H new ATOM 385 N LEU A 26 5.631 8.057 0.246 1.00 0.00 N ATOM 386 CA LEU A 26 4.692 9.208 0.075 1.00 0.00 C ATOM 387 C LEU A 26 3.912 9.486 1.370 1.00 0.00 C ATOM 388 O LEU A 26 2.966 10.252 1.373 1.00 0.00 O ATOM 389 CB LEU A 26 3.741 8.780 -1.046 1.00 0.00 C ATOM 390 CG LEU A 26 4.084 9.536 -2.333 1.00 0.00 C ATOM 391 CD1 LEU A 26 5.373 8.970 -2.936 1.00 0.00 C ATOM 392 CD2 LEU A 26 2.938 9.374 -3.336 1.00 0.00 C ATOM 0 HA LEU A 26 5.223 10.129 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.820 7.706 -1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.710 8.983 -0.758 1.00 0.00 H new ATOM 0 HG LEU A 26 4.226 10.593 -2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.614 9.510 -3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.189 9.083 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.235 7.913 -3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.179 9.911 -4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.798 8.317 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.021 9.779 -2.909 1.00 0.00 H new ATOM 404 N SER A 27 4.301 8.882 2.470 1.00 0.00 N ATOM 405 CA SER A 27 3.580 9.130 3.759 1.00 0.00 C ATOM 406 C SER A 27 3.705 10.609 4.167 1.00 0.00 C ATOM 407 O SER A 27 2.706 11.260 4.405 1.00 0.00 O ATOM 408 CB SER A 27 4.251 8.218 4.791 1.00 0.00 C ATOM 409 OG SER A 27 3.280 7.776 5.730 1.00 0.00 O ATOM 0 H SER A 27 5.084 8.231 2.530 1.00 0.00 H new ATOM 0 HA SER A 27 2.514 8.917 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.709 7.363 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.050 8.755 5.302 1.00 0.00 H new ATOM 0 HG SER A 27 3.706 7.191 6.391 1.00 0.00 H new ATOM 415 N PRO A 28 4.928 11.103 4.227 1.00 0.00 N ATOM 416 CA PRO A 28 5.150 12.524 4.605 1.00 0.00 C ATOM 417 C PRO A 28 4.736 13.460 3.462 1.00 0.00 C ATOM 418 O PRO A 28 4.298 14.571 3.688 1.00 0.00 O ATOM 419 CB PRO A 28 6.653 12.602 4.855 1.00 0.00 C ATOM 420 CG PRO A 28 7.243 11.488 4.051 1.00 0.00 C ATOM 421 CD PRO A 28 6.199 10.407 3.956 1.00 0.00 C ATOM 0 HA PRO A 28 4.563 12.829 5.471 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.054 13.567 4.545 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.882 12.487 5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.526 11.838 3.058 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.148 11.108 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.196 9.943 2.970 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.381 9.614 4.681 1.00 0.00 H new ATOM 429 N ALA A 29 4.875 13.012 2.238 1.00 0.00 N ATOM 430 CA ALA A 29 4.497 13.863 1.066 1.00 0.00 C ATOM 431 C ALA A 29 2.996 14.194 1.078 1.00 0.00 C ATOM 432 O ALA A 29 2.572 15.179 0.505 1.00 0.00 O ATOM 433 CB ALA A 29 4.845 13.021 -0.164 1.00 0.00 C ATOM 0 H ALA A 29 5.236 12.088 1.999 1.00 0.00 H new ATOM 0 HA ALA A 29 5.022 14.818 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.596 13.577 -1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.911 12.794 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.276 12.092 -0.142 1.00 0.00 H new ATOM 439 N ILE A 30 2.188 13.379 1.713 1.00 0.00 N ATOM 440 CA ILE A 30 0.716 13.657 1.744 1.00 0.00 C ATOM 441 C ILE A 30 0.280 14.179 3.122 1.00 0.00 C ATOM 442 O ILE A 30 -0.661 14.943 3.229 1.00 0.00 O ATOM 443 CB ILE A 30 0.047 12.310 1.429 1.00 0.00 C ATOM 444 CG1 ILE A 30 0.501 11.813 0.047 1.00 0.00 C ATOM 445 CG2 ILE A 30 -1.476 12.475 1.436 1.00 0.00 C ATOM 446 CD1 ILE A 30 0.178 12.859 -1.025 1.00 0.00 C ATOM 0 H ILE A 30 2.482 12.537 2.209 1.00 0.00 H new ATOM 0 HA ILE A 30 0.435 14.429 1.027 1.00 0.00 H new ATOM 0 HB ILE A 30 0.337 11.583 2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.572 11.613 0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.004 10.873 -0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.947 11.518 1.212 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.800 12.818 2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.766 13.207 0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.505 12.495 -1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.897 13.038 -1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.696 13.789 -0.793 1.00 0.00 H new ATOM 458 N THR A 31 0.949 13.777 4.173 1.00 0.00 N ATOM 459 CA THR A 31 0.560 14.254 5.539 1.00 0.00 C ATOM 460 C THR A 31 1.215 15.611 5.853 1.00 0.00 C ATOM 461 O THR A 31 0.657 16.419 6.571 1.00 0.00 O ATOM 462 CB THR A 31 1.046 13.165 6.510 1.00 0.00 C ATOM 463 OG1 THR A 31 0.370 13.309 7.751 1.00 0.00 O ATOM 464 CG2 THR A 31 2.556 13.283 6.738 1.00 0.00 C ATOM 0 H THR A 31 1.746 13.141 4.147 1.00 0.00 H new ATOM 0 HA THR A 31 -0.516 14.410 5.621 1.00 0.00 H new ATOM 0 HB THR A 31 0.832 12.187 6.079 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.676 12.616 8.372 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.882 12.504 7.428 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.078 13.168 5.788 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.785 14.261 7.161 1.00 0.00 H new ATOM 472 N LYS A 32 2.386 15.870 5.320 1.00 0.00 N ATOM 473 CA LYS A 32 3.065 17.176 5.592 1.00 0.00 C ATOM 474 C LYS A 32 2.655 18.236 4.556 1.00 0.00 C ATOM 475 O LYS A 32 3.240 19.299 4.489 1.00 0.00 O ATOM 476 CB LYS A 32 4.564 16.874 5.490 1.00 0.00 C ATOM 477 CG LYS A 32 5.356 17.902 6.304 1.00 0.00 C ATOM 478 CD LYS A 32 6.454 18.514 5.428 1.00 0.00 C ATOM 479 CE LYS A 32 6.672 19.978 5.828 1.00 0.00 C ATOM 480 NZ LYS A 32 8.087 20.279 5.462 1.00 0.00 N ATOM 0 H LYS A 32 2.899 15.234 4.710 1.00 0.00 H new ATOM 0 HA LYS A 32 2.792 17.578 6.568 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.768 15.869 5.859 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.880 16.901 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.690 18.684 6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.798 17.426 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.381 17.953 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.172 18.451 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.981 20.637 5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.502 20.124 6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.307 21.265 5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.723 19.642 5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.218 20.139 4.440 1.00 0.00 H new ATOM 494 N TYR A 33 1.656 17.961 3.753 1.00 0.00 N ATOM 495 CA TYR A 33 1.215 18.959 2.730 1.00 0.00 C ATOM 496 C TYR A 33 -0.198 19.465 3.046 1.00 0.00 C ATOM 497 O TYR A 33 -0.495 20.632 2.877 1.00 0.00 O ATOM 498 CB TYR A 33 1.235 18.201 1.400 1.00 0.00 C ATOM 499 CG TYR A 33 2.570 18.409 0.723 1.00 0.00 C ATOM 500 CD1 TYR A 33 3.701 17.719 1.176 1.00 0.00 C ATOM 501 CD2 TYR A 33 2.675 19.292 -0.359 1.00 0.00 C ATOM 502 CE1 TYR A 33 4.937 17.912 0.549 1.00 0.00 C ATOM 503 CE2 TYR A 33 3.912 19.485 -0.986 1.00 0.00 C ATOM 504 CZ TYR A 33 5.043 18.794 -0.533 1.00 0.00 C ATOM 505 OH TYR A 33 6.262 18.984 -1.150 1.00 0.00 O ATOM 0 H TYR A 33 1.127 17.089 3.762 1.00 0.00 H new ATOM 0 HA TYR A 33 1.861 19.836 2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.064 17.138 1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.429 18.553 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.619 17.037 2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.803 19.824 -0.709 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.809 17.380 0.900 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.994 20.167 -1.819 1.00 0.00 H new ATOM 0 HH TYR A 33 6.161 19.627 -1.883 1.00 0.00 H new ATOM 515 N VAL A 34 -1.070 18.599 3.508 1.00 0.00 N ATOM 516 CA VAL A 34 -2.459 19.040 3.835 1.00 0.00 C ATOM 517 C VAL A 34 -2.522 19.514 5.299 1.00 0.00 C ATOM 518 O VAL A 34 -2.270 20.670 5.572 1.00 0.00 O ATOM 519 CB VAL A 34 -3.349 17.811 3.590 1.00 0.00 C ATOM 520 CG1 VAL A 34 -4.812 18.169 3.870 1.00 0.00 C ATOM 521 CG2 VAL A 34 -3.212 17.361 2.132 1.00 0.00 C ATOM 0 H VAL A 34 -0.878 17.611 3.671 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.790 19.880 3.224 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.037 17.005 4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.440 17.296 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.916 18.489 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.122 18.977 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.843 16.489 1.959 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.522 18.170 1.471 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.173 17.103 1.927 1.00 0.00 H new