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=-0.006) USER MOD Single : A 14 HIS : no HD1:sc= -2.27! X(o=-2.3!,f=-1.8) USER MOD Single : A 15 GLN : amide:sc= 0.335 K(o=0.34,f=-0.27) USER MOD Single : A 16 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.012) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 163:sc= -0.717 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 -15.977 -0.904 0.676 1.00 0.00 N ATOM 111 CA GLY A 9 -15.860 0.239 -0.285 1.00 0.00 C ATOM 112 C GLY A 9 -14.635 1.092 0.054 1.00 0.00 C ATOM 113 O GLY A 9 -13.509 0.707 -0.202 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.778 -0.140 -1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.761 0.851 -0.245 1.00 0.00 H new ATOM 117 N LEU A 10 -14.852 2.251 0.634 1.00 0.00 N ATOM 118 CA LEU A 10 -13.709 3.146 1.004 1.00 0.00 C ATOM 119 C LEU A 10 -12.751 2.428 1.966 1.00 0.00 C ATOM 120 O LEU A 10 -11.559 2.669 1.952 1.00 0.00 O ATOM 121 CB LEU A 10 -14.353 4.355 1.691 1.00 0.00 C ATOM 122 CG LEU A 10 -13.335 5.494 1.801 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.264 6.253 0.473 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.766 6.455 2.911 1.00 0.00 C ATOM 0 H LEU A 10 -15.776 2.616 0.867 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.121 3.436 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.223 4.686 1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.707 4.075 2.683 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.354 5.080 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -12.539 7.063 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -12.958 5.571 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.245 6.667 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.043 7.266 2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.748 6.866 2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.815 5.918 3.858 1.00 0.00 H new ATOM 136 N LEU A 11 -13.266 1.547 2.795 1.00 0.00 N ATOM 137 CA LEU A 11 -12.388 0.803 3.756 1.00 0.00 C ATOM 138 C LEU A 11 -11.287 0.054 2.994 1.00 0.00 C ATOM 139 O LEU A 11 -10.140 0.045 3.400 1.00 0.00 O ATOM 140 CB LEU A 11 -13.316 -0.186 4.471 1.00 0.00 C ATOM 141 CG LEU A 11 -13.748 0.393 5.821 1.00 0.00 C ATOM 142 CD1 LEU A 11 -14.769 1.511 5.600 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.380 -0.712 6.670 1.00 0.00 C ATOM 0 H LEU A 11 -14.257 1.312 2.847 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.892 1.471 4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.192 -0.388 3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.804 -1.137 4.620 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.876 0.797 6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.074 1.921 6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.320 2.300 4.996 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.641 1.110 5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.688 -0.301 7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -15.250 -1.116 6.152 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.653 -1.508 6.832 1.00 0.00 H new ATOM 155 N HIS A 12 -11.623 -0.560 1.885 1.00 0.00 N ATOM 156 CA HIS A 12 -10.592 -1.293 1.087 1.00 0.00 C ATOM 157 C HIS A 12 -9.789 -0.301 0.239 1.00 0.00 C ATOM 158 O HIS A 12 -8.587 -0.422 0.103 1.00 0.00 O ATOM 159 CB HIS A 12 -11.376 -2.254 0.189 1.00 0.00 C ATOM 160 CG HIS A 12 -10.669 -3.579 0.132 1.00 0.00 C ATOM 161 ND1 HIS A 12 -9.337 -3.692 -0.238 1.00 0.00 N ATOM 162 CD2 HIS A 12 -11.095 -4.857 0.395 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.013 -4.997 -0.187 1.00 0.00 C ATOM 164 NE2 HIS A 12 -10.047 -5.750 0.193 1.00 0.00 N ATOM 0 H HIS A 12 -12.567 -0.585 1.499 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.884 -1.826 1.721 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.387 -2.386 0.575 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.470 -1.837 -0.814 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.092 -5.128 0.711 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.035 -5.388 -0.425 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.065 -6.763 0.310 1.00 0.00 H new ATOM 172 N LEU A 13 -10.452 0.680 -0.330 1.00 0.00 N ATOM 173 CA LEU A 13 -9.742 1.693 -1.174 1.00 0.00 C ATOM 174 C LEU A 13 -8.686 2.439 -0.346 1.00 0.00 C ATOM 175 O LEU A 13 -7.586 2.680 -0.809 1.00 0.00 O ATOM 176 CB LEU A 13 -10.838 2.658 -1.640 1.00 0.00 C ATOM 177 CG LEU A 13 -10.299 3.549 -2.765 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.316 3.603 -3.907 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.063 4.965 -2.229 1.00 0.00 C ATOM 0 H LEU A 13 -11.458 0.822 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.217 1.233 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.704 2.097 -1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.173 3.273 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.359 3.137 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.932 4.237 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.486 2.597 -4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.256 4.014 -3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.680 5.598 -3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.003 5.376 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.338 4.930 -1.416 1.00 0.00 H new ATOM 191 N HIS A 14 -9.012 2.804 0.872 1.00 0.00 N ATOM 192 CA HIS A 14 -8.030 3.534 1.735 1.00 0.00 C ATOM 193 C HIS A 14 -6.789 2.665 1.981 1.00 0.00 C ATOM 194 O HIS A 14 -5.672 3.096 1.768 1.00 0.00 O ATOM 195 CB HIS A 14 -8.773 3.807 3.048 1.00 0.00 C ATOM 196 CG HIS A 14 -7.852 4.499 4.017 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.481 5.827 3.868 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.215 4.058 5.151 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.658 6.135 4.886 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.463 5.093 5.698 1.00 0.00 N ATOM 0 H HIS A 14 -9.918 2.627 1.306 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.680 4.456 1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.650 4.426 2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.130 2.871 3.476 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.287 3.060 5.557 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.209 7.107 5.029 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.886 5.062 6.539 1.00 0.00 H new ATOM 208 N GLN A 15 -6.977 1.441 2.417 1.00 0.00 N ATOM 209 CA GLN A 15 -5.803 0.545 2.662 1.00 0.00 C ATOM 210 C GLN A 15 -5.044 0.304 1.351 1.00 0.00 C ATOM 211 O GLN A 15 -3.847 0.119 1.350 1.00 0.00 O ATOM 212 CB GLN A 15 -6.389 -0.764 3.201 1.00 0.00 C ATOM 213 CG GLN A 15 -5.462 -1.337 4.278 1.00 0.00 C ATOM 214 CD GLN A 15 -5.397 -0.375 5.470 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.400 -0.100 6.099 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.252 0.152 5.812 1.00 0.00 N ATOM 0 H GLN A 15 -7.888 1.026 2.613 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.094 0.981 3.366 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.380 -0.586 3.617 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.508 -1.482 2.390 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.826 -2.311 4.604 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.464 -1.491 3.868 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.408 -0.076 5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.202 0.792 6.605 1.00 0.00 H new ATOM 225 N ASN A 16 -5.731 0.322 0.235 1.00 0.00 N ATOM 226 CA ASN A 16 -5.038 0.112 -1.073 1.00 0.00 C ATOM 227 C ASN A 16 -4.087 1.286 -1.368 1.00 0.00 C ATOM 228 O ASN A 16 -3.123 1.143 -2.092 1.00 0.00 O ATOM 229 CB ASN A 16 -6.158 0.047 -2.118 1.00 0.00 C ATOM 230 CG ASN A 16 -5.721 -0.825 -3.297 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.753 -0.392 -4.432 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.316 -2.048 -3.080 1.00 0.00 N ATOM 0 H ASN A 16 -6.738 0.472 0.174 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.432 -0.794 -1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.063 -0.361 -1.669 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.400 1.051 -2.467 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.028 -2.636 -3.862 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.288 -2.415 -2.129 1.00 0.00 H new ATOM 239 N ILE A 17 -4.351 2.443 -0.808 1.00 0.00 N ATOM 240 CA ILE A 17 -3.462 3.620 -1.049 1.00 0.00 C ATOM 241 C ILE A 17 -2.525 3.838 0.153 1.00 0.00 C ATOM 242 O ILE A 17 -1.440 4.369 0.009 1.00 0.00 O ATOM 243 CB ILE A 17 -4.419 4.809 -1.224 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.179 4.663 -2.546 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.627 6.122 -1.241 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.435 5.539 -2.517 1.00 0.00 C ATOM 0 H ILE A 17 -5.146 2.621 -0.194 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.821 3.485 -1.920 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.123 4.823 -0.392 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.539 4.955 -3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.454 3.620 -2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.314 6.959 -1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.086 6.233 -0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.918 6.108 -2.068 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.974 5.433 -3.459 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.078 5.226 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.148 6.581 -2.378 1.00 0.00 H new ATOM 258 N VAL A 18 -2.939 3.436 1.334 1.00 0.00 N ATOM 259 CA VAL A 18 -2.078 3.626 2.546 1.00 0.00 C ATOM 260 C VAL A 18 -1.265 2.356 2.854 1.00 0.00 C ATOM 261 O VAL A 18 -0.340 2.385 3.642 1.00 0.00 O ATOM 262 CB VAL A 18 -3.061 3.932 3.684 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.301 4.072 5.006 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.797 5.242 3.386 1.00 0.00 C ATOM 0 H VAL A 18 -3.837 2.984 1.510 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.349 4.424 2.405 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.778 3.115 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.005 4.289 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.777 3.142 5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.579 4.885 4.926 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.495 5.459 4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.075 6.054 3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.345 5.146 2.449 1.00 0.00 H new ATOM 274 N ASP A 19 -1.597 1.247 2.244 1.00 0.00 N ATOM 275 CA ASP A 19 -0.837 -0.014 2.505 1.00 0.00 C ATOM 276 C ASP A 19 -0.211 -0.544 1.208 1.00 0.00 C ATOM 277 O ASP A 19 -0.169 -1.738 0.971 1.00 0.00 O ATOM 278 CB ASP A 19 -1.877 -1.001 3.041 1.00 0.00 C ATOM 279 CG ASP A 19 -1.385 -1.598 4.360 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.720 -2.619 4.313 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.678 -1.022 5.393 1.00 0.00 O ATOM 0 H ASP A 19 -2.362 1.160 1.576 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.018 0.140 3.208 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.830 -0.494 3.193 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.050 -1.794 2.313 1.00 0.00 H new ATOM 286 N VAL A 20 0.278 0.335 0.369 1.00 0.00 N ATOM 287 CA VAL A 20 0.905 -0.110 -0.916 1.00 0.00 C ATOM 288 C VAL A 20 2.150 0.732 -1.206 1.00 0.00 C ATOM 289 O VAL A 20 3.238 0.213 -1.373 1.00 0.00 O ATOM 290 CB VAL A 20 -0.175 0.113 -1.983 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.441 0.017 -3.383 1.00 0.00 C ATOM 292 CG2 VAL A 20 -1.255 -0.958 -1.832 1.00 0.00 C ATOM 0 H VAL A 20 0.270 1.344 0.518 1.00 0.00 H new ATOM 0 HA VAL A 20 1.229 -1.150 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.610 1.104 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.334 0.177 -4.133 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.215 0.777 -3.493 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.881 -0.971 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.026 -0.806 -2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.810 -1.944 -1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.700 -0.888 -0.840 1.00 0.00 H new ATOM 385 N LEU A 26 9.345 2.172 0.416 1.00 0.00 N ATOM 386 CA LEU A 26 9.317 3.172 1.533 1.00 0.00 C ATOM 387 C LEU A 26 10.649 3.936 1.633 1.00 0.00 C ATOM 388 O LEU A 26 10.796 4.820 2.455 1.00 0.00 O ATOM 389 CB LEU A 26 9.067 2.351 2.806 1.00 0.00 C ATOM 390 CG LEU A 26 10.207 1.348 3.024 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.878 1.618 4.372 1.00 0.00 C ATOM 392 CD2 LEU A 26 9.642 -0.075 3.011 1.00 0.00 C ATOM 0 HA LEU A 26 8.546 3.926 1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.989 3.016 3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.118 1.821 2.725 1.00 0.00 H new ATOM 0 HG LEU A 26 10.942 1.456 2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.688 0.904 4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.281 2.631 4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.145 1.511 5.171 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.451 -0.789 3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.906 -0.182 3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.166 -0.269 2.050 1.00 0.00 H new ATOM 404 N SER A 27 11.612 3.611 0.804 1.00 0.00 N ATOM 405 CA SER A 27 12.927 4.328 0.851 1.00 0.00 C ATOM 406 C SER A 27 12.751 5.814 0.487 1.00 0.00 C ATOM 407 O SER A 27 13.178 6.677 1.232 1.00 0.00 O ATOM 408 CB SER A 27 13.818 3.617 -0.171 1.00 0.00 C ATOM 409 OG SER A 27 14.352 2.439 0.418 1.00 0.00 O ATOM 0 H SER A 27 11.545 2.880 0.096 1.00 0.00 H new ATOM 0 HA SER A 27 13.364 4.304 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.242 3.364 -1.061 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.625 4.277 -0.490 1.00 0.00 H new ATOM 0 HG SER A 27 14.922 1.978 -0.232 1.00 0.00 H new ATOM 415 N PRO A 28 12.116 6.076 -0.641 1.00 0.00 N ATOM 416 CA PRO A 28 11.888 7.483 -1.070 1.00 0.00 C ATOM 417 C PRO A 28 10.835 8.162 -0.178 1.00 0.00 C ATOM 418 O PRO A 28 10.739 9.373 -0.133 1.00 0.00 O ATOM 419 CB PRO A 28 11.386 7.348 -2.505 1.00 0.00 C ATOM 420 CG PRO A 28 10.797 5.977 -2.582 1.00 0.00 C ATOM 421 CD PRO A 28 11.557 5.116 -1.608 1.00 0.00 C ATOM 0 HA PRO A 28 12.784 8.100 -0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 28 10.642 8.111 -2.736 1.00 0.00 H new ATOM 0 HB3 PRO A 28 12.199 7.469 -3.221 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.736 5.998 -2.332 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.878 5.579 -3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.903 4.394 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.343 4.549 -2.106 1.00 0.00 H new ATOM 429 N ALA A 29 10.057 7.388 0.536 1.00 0.00 N ATOM 430 CA ALA A 29 9.017 7.978 1.434 1.00 0.00 C ATOM 431 C ALA A 29 9.666 8.516 2.718 1.00 0.00 C ATOM 432 O ALA A 29 9.169 9.443 3.327 1.00 0.00 O ATOM 433 CB ALA A 29 8.064 6.825 1.758 1.00 0.00 C ATOM 0 H ALA A 29 10.097 6.369 0.536 1.00 0.00 H new ATOM 0 HA ALA A 29 8.498 8.814 0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.271 7.182 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.626 6.444 0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.615 6.026 2.255 1.00 0.00 H new ATOM 439 N ILE A 30 10.774 7.944 3.131 1.00 0.00 N ATOM 440 CA ILE A 30 11.452 8.425 4.374 1.00 0.00 C ATOM 441 C ILE A 30 12.469 9.527 4.043 1.00 0.00 C ATOM 442 O ILE A 30 12.729 10.397 4.851 1.00 0.00 O ATOM 443 CB ILE A 30 12.151 7.190 4.960 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.095 6.180 5.427 1.00 0.00 C ATOM 445 CG2 ILE A 30 13.018 7.602 6.154 1.00 0.00 C ATOM 446 CD1 ILE A 30 11.755 4.824 5.679 1.00 0.00 C ATOM 0 H ILE A 30 11.236 7.166 2.660 1.00 0.00 H new ATOM 0 HA ILE A 30 10.746 8.859 5.081 1.00 0.00 H new ATOM 0 HB ILE A 30 12.781 6.737 4.194 1.00 0.00 H new ATOM 0 HG12 ILE A 30 10.615 6.536 6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.314 6.081 4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.512 6.722 6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.770 8.320 5.827 1.00 0.00 H new ATOM 0 HG23 ILE A 30 12.390 8.058 6.920 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.002 4.109 6.011 1.00 0.00 H new ATOM 0 HD12 ILE A 30 12.214 4.466 4.758 1.00 0.00 H new ATOM 0 HD13 ILE A 30 12.520 4.929 6.449 1.00 0.00 H new ATOM 458 N THR A 31 13.038 9.503 2.861 1.00 0.00 N ATOM 459 CA THR A 31 14.034 10.562 2.484 1.00 0.00 C ATOM 460 C THR A 31 13.346 11.932 2.417 1.00 0.00 C ATOM 461 O THR A 31 13.805 12.890 3.011 1.00 0.00 O ATOM 462 CB THR A 31 14.578 10.157 1.105 1.00 0.00 C ATOM 463 OG1 THR A 31 13.498 9.913 0.214 1.00 0.00 O ATOM 464 CG2 THR A 31 15.429 8.892 1.238 1.00 0.00 C ATOM 0 H THR A 31 12.859 8.801 2.143 1.00 0.00 H new ATOM 0 HA THR A 31 14.838 10.642 3.216 1.00 0.00 H new ATOM 0 HB THR A 31 15.193 10.967 0.711 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.826 9.925 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 31 15.813 8.607 0.259 1.00 0.00 H new ATOM 0 HG22 THR A 31 16.263 9.084 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 31 14.818 8.083 1.637 1.00 0.00 H new ATOM 472 N LYS A 32 12.241 12.027 1.714 1.00 0.00 N ATOM 473 CA LYS A 32 11.513 13.333 1.624 1.00 0.00 C ATOM 474 C LYS A 32 10.912 13.708 2.989 1.00 0.00 C ATOM 475 O LYS A 32 10.558 14.846 3.225 1.00 0.00 O ATOM 476 CB LYS A 32 10.399 13.114 0.591 1.00 0.00 C ATOM 477 CG LYS A 32 10.581 14.083 -0.583 1.00 0.00 C ATOM 478 CD LYS A 32 10.375 15.525 -0.106 1.00 0.00 C ATOM 479 CE LYS A 32 8.958 15.993 -0.454 1.00 0.00 C ATOM 480 NZ LYS A 32 8.793 17.295 0.256 1.00 0.00 N ATOM 0 H LYS A 32 11.813 11.257 1.200 1.00 0.00 H new ATOM 0 HA LYS A 32 12.178 14.146 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.421 12.085 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.425 13.269 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.579 13.970 -1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.869 13.847 -1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.534 15.587 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.109 16.180 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.836 16.113 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.212 15.268 -0.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.845 17.677 0.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.907 17.149 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.512 17.967 -0.080 1.00 0.00 H new ATOM 494 N TYR A 33 10.802 12.759 3.887 1.00 0.00 N ATOM 495 CA TYR A 33 10.236 13.058 5.237 1.00 0.00 C ATOM 496 C TYR A 33 11.322 13.656 6.145 1.00 0.00 C ATOM 497 O TYR A 33 11.050 14.510 6.968 1.00 0.00 O ATOM 498 CB TYR A 33 9.766 11.701 5.776 1.00 0.00 C ATOM 499 CG TYR A 33 9.153 11.883 7.145 1.00 0.00 C ATOM 500 CD1 TYR A 33 7.814 12.273 7.266 1.00 0.00 C ATOM 501 CD2 TYR A 33 9.926 11.664 8.292 1.00 0.00 C ATOM 502 CE1 TYR A 33 7.249 12.444 8.535 1.00 0.00 C ATOM 503 CE2 TYR A 33 9.360 11.835 9.559 1.00 0.00 C ATOM 504 CZ TYR A 33 8.022 12.224 9.681 1.00 0.00 C ATOM 505 OH TYR A 33 7.464 12.394 10.930 1.00 0.00 O ATOM 0 H TYR A 33 11.081 11.789 3.741 1.00 0.00 H new ATOM 0 HA TYR A 33 9.423 13.783 5.197 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.037 11.261 5.096 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.607 11.010 5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.218 12.442 6.381 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.959 11.363 8.198 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.216 12.746 8.630 1.00 0.00 H new ATOM 0 HE2 TYR A 33 9.956 11.667 10.444 1.00 0.00 H new ATOM 0 HH TYR A 33 8.135 12.200 11.617 1.00 0.00 H new ATOM 515 N VAL A 34 12.549 13.213 5.997 1.00 0.00 N ATOM 516 CA VAL A 34 13.656 13.750 6.847 1.00 0.00 C ATOM 517 C VAL A 34 14.196 15.061 6.255 1.00 0.00 C ATOM 518 O VAL A 34 14.476 16.001 6.973 1.00 0.00 O ATOM 519 CB VAL A 34 14.738 12.659 6.836 1.00 0.00 C ATOM 520 CG1 VAL A 34 15.971 13.144 7.605 1.00 0.00 C ATOM 521 CG2 VAL A 34 14.196 11.391 7.506 1.00 0.00 C ATOM 0 H VAL A 34 12.830 12.501 5.322 1.00 0.00 H new ATOM 0 HA VAL A 34 13.324 13.978 7.860 1.00 0.00 H new ATOM 0 HB VAL A 34 15.014 12.441 5.804 1.00 0.00 H new ATOM 0 HG11 VAL A 34 16.735 12.367 7.594 1.00 0.00 H new ATOM 0 HG12 VAL A 34 16.363 14.045 7.133 1.00 0.00 H new ATOM 0 HG13 VAL A 34 15.693 13.366 8.635 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.965 10.618 7.497 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.917 11.614 8.536 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.320 11.038 6.962 1.00 0.00 H new