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= -0.274 X(o=-0.27,f=-0.12) USER MOD Single : A 14 HIS : no HE2:sc= -3.61! C(o=-3.6!,f=-4.5!) USER MOD Single : A 15 GLN : amide:sc= -0.0208 X(o=-0.021,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.257 X(o=-0.26,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -107:sc= 1.3 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 -16.224 -0.408 0.752 1.00 0.00 N ATOM 111 CA GLY A 9 -15.736 0.227 -0.509 1.00 0.00 C ATOM 112 C GLY A 9 -14.609 1.208 -0.181 1.00 0.00 C ATOM 113 O GLY A 9 -13.453 0.955 -0.465 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.378 -0.537 -1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.554 0.749 -1.007 1.00 0.00 H new ATOM 117 N LEU A 10 -14.941 2.325 0.421 1.00 0.00 N ATOM 118 CA LEU A 10 -13.893 3.333 0.778 1.00 0.00 C ATOM 119 C LEU A 10 -12.893 2.734 1.775 1.00 0.00 C ATOM 120 O LEU A 10 -11.704 2.973 1.685 1.00 0.00 O ATOM 121 CB LEU A 10 -14.655 4.503 1.416 1.00 0.00 C ATOM 122 CG LEU A 10 -14.230 5.829 0.767 1.00 0.00 C ATOM 123 CD1 LEU A 10 -12.729 6.053 0.977 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.535 5.790 -0.735 1.00 0.00 C ATOM 0 H LEU A 10 -15.893 2.582 0.681 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.320 3.651 -0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.728 4.357 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.457 4.534 2.487 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.785 6.646 1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -12.433 6.995 0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -12.512 6.089 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.172 5.235 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.232 6.732 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.986 4.970 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.604 5.641 -0.885 1.00 0.00 H new ATOM 136 N LEU A 11 -13.365 1.954 2.718 1.00 0.00 N ATOM 137 CA LEU A 11 -12.442 1.331 3.719 1.00 0.00 C ATOM 138 C LEU A 11 -11.391 0.468 3.007 1.00 0.00 C ATOM 139 O LEU A 11 -10.204 0.610 3.237 1.00 0.00 O ATOM 140 CB LEU A 11 -13.339 0.463 4.608 1.00 0.00 C ATOM 141 CG LEU A 11 -12.571 0.052 5.869 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.518 1.231 6.843 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.283 -1.128 6.535 1.00 0.00 C ATOM 0 H LEU A 11 -14.351 1.722 2.838 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.900 2.078 4.298 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.239 1.014 4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.661 -0.423 4.061 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.556 -0.240 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.972 0.938 7.740 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.013 2.072 6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.532 1.524 7.115 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.738 -1.422 7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.297 -0.835 6.806 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.321 -1.968 5.842 1.00 0.00 H new ATOM 155 N HIS A 12 -11.822 -0.419 2.137 1.00 0.00 N ATOM 156 CA HIS A 12 -10.849 -1.285 1.399 1.00 0.00 C ATOM 157 C HIS A 12 -9.976 -0.421 0.482 1.00 0.00 C ATOM 158 O HIS A 12 -8.774 -0.600 0.415 1.00 0.00 O ATOM 159 CB HIS A 12 -11.705 -2.259 0.574 1.00 0.00 C ATOM 160 CG HIS A 12 -11.634 -3.639 1.179 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.996 -4.775 0.470 1.00 0.00 N ATOM 162 CD2 HIS A 12 -11.248 -4.081 2.422 1.00 0.00 C ATOM 163 CE1 HIS A 12 -11.822 -5.833 1.283 1.00 0.00 C ATOM 164 NE2 HIS A 12 -11.369 -5.466 2.485 1.00 0.00 N ATOM 0 H HIS A 12 -12.803 -0.579 1.908 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.180 -1.819 2.073 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.739 -1.916 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.352 -2.285 -0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.903 -3.449 3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.024 -6.855 0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.157 -6.071 3.278 1.00 0.00 H new ATOM 172 N LEU A 13 -10.569 0.525 -0.209 1.00 0.00 N ATOM 173 CA LEU A 13 -9.771 1.417 -1.112 1.00 0.00 C ATOM 174 C LEU A 13 -8.725 2.189 -0.295 1.00 0.00 C ATOM 175 O LEU A 13 -7.602 2.368 -0.727 1.00 0.00 O ATOM 176 CB LEU A 13 -10.785 2.386 -1.733 1.00 0.00 C ATOM 177 CG LEU A 13 -10.689 2.322 -3.261 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.969 1.706 -3.830 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.513 3.738 -3.820 1.00 0.00 C ATOM 0 H LEU A 13 -11.570 0.718 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.235 0.853 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.794 2.128 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.590 3.402 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.834 1.708 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.899 1.661 -4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.096 0.699 -3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.825 2.319 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.445 3.694 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.368 4.351 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.601 4.178 -3.416 1.00 0.00 H new ATOM 191 N HIS A 14 -9.093 2.638 0.885 1.00 0.00 N ATOM 192 CA HIS A 14 -8.130 3.392 1.750 1.00 0.00 C ATOM 193 C HIS A 14 -6.907 2.517 2.055 1.00 0.00 C ATOM 194 O HIS A 14 -5.783 2.911 1.818 1.00 0.00 O ATOM 195 CB HIS A 14 -8.913 3.716 3.035 1.00 0.00 C ATOM 196 CG HIS A 14 -7.960 4.050 4.159 1.00 0.00 C ATOM 197 ND1 HIS A 14 -8.111 3.531 5.437 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.837 4.840 4.209 1.00 0.00 C ATOM 199 CE1 HIS A 14 -7.103 4.009 6.190 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.300 4.812 5.491 1.00 0.00 N ATOM 0 H HIS A 14 -10.023 2.513 1.286 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.758 4.298 1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.585 4.555 2.858 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.533 2.865 3.316 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.851 2.902 5.749 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.432 5.398 3.378 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.962 3.771 7.234 1.00 0.00 H new ATOM 208 N GLN A 15 -7.123 1.332 2.575 1.00 0.00 N ATOM 209 CA GLN A 15 -5.973 0.431 2.892 1.00 0.00 C ATOM 210 C GLN A 15 -5.138 0.176 1.634 1.00 0.00 C ATOM 211 O GLN A 15 -3.931 0.280 1.661 1.00 0.00 O ATOM 212 CB GLN A 15 -6.600 -0.872 3.400 1.00 0.00 C ATOM 213 CG GLN A 15 -5.683 -1.503 4.451 1.00 0.00 C ATOM 214 CD GLN A 15 -5.999 -0.916 5.828 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.831 -1.436 6.545 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.368 0.153 6.234 1.00 0.00 N ATOM 0 H GLN A 15 -8.044 0.952 2.793 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.304 0.868 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.581 -0.672 3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.750 -1.563 2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.820 -2.584 4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.640 -1.317 4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.669 0.591 5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.574 0.549 7.151 1.00 0.00 H new ATOM 225 N ASN A 16 -5.774 -0.146 0.532 1.00 0.00 N ATOM 226 CA ASN A 16 -5.020 -0.399 -0.740 1.00 0.00 C ATOM 227 C ASN A 16 -4.009 0.730 -1.001 1.00 0.00 C ATOM 228 O ASN A 16 -2.863 0.485 -1.329 1.00 0.00 O ATOM 229 CB ASN A 16 -6.092 -0.426 -1.836 1.00 0.00 C ATOM 230 CG ASN A 16 -5.548 -1.141 -3.077 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.969 -2.235 -3.394 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.628 -0.563 -3.801 1.00 0.00 N ATOM 0 H ASN A 16 -6.786 -0.245 0.458 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.449 -1.327 -0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.984 -0.937 -1.473 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.389 0.591 -2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.264 -1.030 -4.631 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.273 0.356 -3.536 1.00 0.00 H new ATOM 239 N ILE A 17 -4.427 1.964 -0.850 1.00 0.00 N ATOM 240 CA ILE A 17 -3.494 3.113 -1.080 1.00 0.00 C ATOM 241 C ILE A 17 -2.492 3.221 0.081 1.00 0.00 C ATOM 242 O ILE A 17 -1.314 3.442 -0.125 1.00 0.00 O ATOM 243 CB ILE A 17 -4.398 4.355 -1.145 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.173 4.360 -2.472 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.551 5.628 -1.046 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.194 4.394 -3.651 1.00 0.00 C ATOM 0 H ILE A 17 -5.374 2.225 -0.577 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.906 2.996 -1.991 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.099 4.326 -0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.803 3.473 -2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.835 5.225 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.201 6.502 -1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.007 5.631 -0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.842 5.658 -1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.752 4.397 -4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.582 5.294 -3.590 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.551 3.515 -3.615 1.00 0.00 H new ATOM 258 N VAL A 18 -2.955 3.060 1.295 1.00 0.00 N ATOM 259 CA VAL A 18 -2.040 3.146 2.477 1.00 0.00 C ATOM 260 C VAL A 18 -1.026 1.993 2.454 1.00 0.00 C ATOM 261 O VAL A 18 0.116 2.156 2.838 1.00 0.00 O ATOM 262 CB VAL A 18 -2.964 3.061 3.699 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.149 2.804 4.967 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.716 4.383 3.849 1.00 0.00 C ATOM 0 H VAL A 18 -3.932 2.872 1.521 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.452 4.064 2.486 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.666 2.240 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.819 2.746 5.825 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.607 1.864 4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.440 3.618 5.115 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.375 4.330 4.716 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.001 5.195 3.985 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.309 4.568 2.953 1.00 0.00 H new ATOM 274 N ASP A 19 -1.434 0.837 1.991 1.00 0.00 N ATOM 275 CA ASP A 19 -0.494 -0.328 1.923 1.00 0.00 C ATOM 276 C ASP A 19 0.607 -0.074 0.882 1.00 0.00 C ATOM 277 O ASP A 19 1.629 -0.731 0.881 1.00 0.00 O ATOM 278 CB ASP A 19 -1.357 -1.528 1.505 1.00 0.00 C ATOM 279 CG ASP A 19 -2.256 -1.966 2.669 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.820 -1.878 3.807 1.00 0.00 O ATOM 281 OD2 ASP A 19 -3.368 -2.389 2.400 1.00 0.00 O ATOM 0 H ASP A 19 -2.379 0.648 1.656 1.00 0.00 H new ATOM 0 HA ASP A 19 0.005 -0.498 2.877 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.969 -1.262 0.643 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.718 -2.356 1.198 1.00 0.00 H new ATOM 286 N VAL A 20 0.416 0.878 0.005 1.00 0.00 N ATOM 287 CA VAL A 20 1.463 1.179 -1.017 1.00 0.00 C ATOM 288 C VAL A 20 2.203 2.459 -0.620 1.00 0.00 C ATOM 289 O VAL A 20 3.401 2.574 -0.792 1.00 0.00 O ATOM 290 CB VAL A 20 0.706 1.369 -2.336 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.700 1.689 -3.455 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.048 0.084 -2.687 1.00 0.00 C ATOM 0 H VAL A 20 -0.420 1.460 -0.047 1.00 0.00 H new ATOM 0 HA VAL A 20 2.206 0.386 -1.104 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.002 2.190 -2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.161 1.824 -4.393 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.240 2.604 -3.212 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.408 0.867 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.585 0.222 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.661 -0.737 -2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.758 -0.150 -1.893 1.00 0.00 H new ATOM 385 N LEU A 26 7.225 7.854 1.654 1.00 0.00 N ATOM 386 CA LEU A 26 6.482 9.148 1.771 1.00 0.00 C ATOM 387 C LEU A 26 6.447 9.608 3.230 1.00 0.00 C ATOM 388 O LEU A 26 6.641 10.772 3.527 1.00 0.00 O ATOM 389 CB LEU A 26 5.066 8.847 1.266 1.00 0.00 C ATOM 390 CG LEU A 26 4.812 9.609 -0.037 1.00 0.00 C ATOM 391 CD1 LEU A 26 5.088 8.691 -1.231 1.00 0.00 C ATOM 392 CD2 LEU A 26 3.355 10.075 -0.079 1.00 0.00 C ATOM 0 HA LEU A 26 6.954 9.946 1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.948 7.776 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.332 9.137 2.018 1.00 0.00 H new ATOM 0 HG LEU A 26 5.473 10.474 -0.085 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.907 9.235 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.126 8.359 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.428 7.825 -1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.173 10.618 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.695 9.209 -0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.158 10.730 0.769 1.00 0.00 H new ATOM 404 N SER A 27 6.204 8.698 4.137 1.00 0.00 N ATOM 405 CA SER A 27 6.155 9.064 5.588 1.00 0.00 C ATOM 406 C SER A 27 7.475 9.724 6.034 1.00 0.00 C ATOM 407 O SER A 27 7.447 10.782 6.629 1.00 0.00 O ATOM 408 CB SER A 27 5.923 7.749 6.337 1.00 0.00 C ATOM 409 OG SER A 27 4.720 7.148 5.873 1.00 0.00 O ATOM 0 H SER A 27 6.036 7.712 3.936 1.00 0.00 H new ATOM 0 HA SER A 27 5.365 9.787 5.792 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.764 7.074 6.179 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.860 7.934 7.409 1.00 0.00 H new ATOM 0 HG SER A 27 4.570 6.305 6.350 1.00 0.00 H new ATOM 415 N PRO A 28 8.595 9.087 5.732 1.00 0.00 N ATOM 416 CA PRO A 28 9.917 9.656 6.122 1.00 0.00 C ATOM 417 C PRO A 28 10.269 10.898 5.283 1.00 0.00 C ATOM 418 O PRO A 28 11.241 11.575 5.555 1.00 0.00 O ATOM 419 CB PRO A 28 10.897 8.519 5.840 1.00 0.00 C ATOM 420 CG PRO A 28 10.229 7.688 4.793 1.00 0.00 C ATOM 421 CD PRO A 28 8.746 7.808 5.017 1.00 0.00 C ATOM 0 HA PRO A 28 9.934 9.990 7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 28 11.856 8.901 5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.096 7.936 6.740 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.498 8.035 3.795 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.547 6.648 4.865 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.199 7.811 4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.363 6.974 5.605 1.00 0.00 H new ATOM 429 N ALA A 29 9.493 11.200 4.271 1.00 0.00 N ATOM 430 CA ALA A 29 9.787 12.396 3.423 1.00 0.00 C ATOM 431 C ALA A 29 8.926 13.588 3.864 1.00 0.00 C ATOM 432 O ALA A 29 9.384 14.714 3.890 1.00 0.00 O ATOM 433 CB ALA A 29 9.429 11.973 1.996 1.00 0.00 C ATOM 0 H ALA A 29 8.667 10.668 3.996 1.00 0.00 H new ATOM 0 HA ALA A 29 10.827 12.711 3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.618 12.801 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 29 10.039 11.117 1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.375 11.699 1.951 1.00 0.00 H new ATOM 439 N ILE A 30 7.683 13.348 4.207 1.00 0.00 N ATOM 440 CA ILE A 30 6.788 14.469 4.643 1.00 0.00 C ATOM 441 C ILE A 30 7.123 14.905 6.075 1.00 0.00 C ATOM 442 O ILE A 30 7.050 16.075 6.406 1.00 0.00 O ATOM 443 CB ILE A 30 5.362 13.904 4.559 1.00 0.00 C ATOM 444 CG1 ILE A 30 5.035 13.558 3.102 1.00 0.00 C ATOM 445 CG2 ILE A 30 4.361 14.949 5.066 1.00 0.00 C ATOM 446 CD1 ILE A 30 3.923 12.507 3.057 1.00 0.00 C ATOM 0 H ILE A 30 7.249 12.425 4.204 1.00 0.00 H new ATOM 0 HA ILE A 30 6.908 15.353 4.017 1.00 0.00 H new ATOM 0 HB ILE A 30 5.294 13.007 5.175 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.723 14.455 2.567 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.926 13.181 2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.351 14.545 5.005 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.590 15.199 6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.430 15.847 4.452 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.694 12.264 2.019 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.252 11.607 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.030 12.901 3.543 1.00 0.00 H new ATOM 458 N THR A 31 7.495 13.978 6.921 1.00 0.00 N ATOM 459 CA THR A 31 7.843 14.336 8.337 1.00 0.00 C ATOM 460 C THR A 31 9.031 15.308 8.365 1.00 0.00 C ATOM 461 O THR A 31 9.076 16.221 9.169 1.00 0.00 O ATOM 462 CB THR A 31 8.208 13.012 9.026 1.00 0.00 C ATOM 463 OG1 THR A 31 9.043 12.233 8.170 1.00 0.00 O ATOM 464 CG2 THR A 31 6.928 12.237 9.355 1.00 0.00 C ATOM 0 H THR A 31 7.574 12.986 6.695 1.00 0.00 H new ATOM 0 HA THR A 31 7.015 14.832 8.843 1.00 0.00 H new ATOM 0 HB THR A 31 8.748 13.222 9.949 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.530 11.480 7.809 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.187 11.298 9.844 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.303 12.832 10.021 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.382 12.029 8.435 1.00 0.00 H new ATOM 472 N LYS A 32 9.985 15.127 7.482 1.00 0.00 N ATOM 473 CA LYS A 32 11.164 16.049 7.444 1.00 0.00 C ATOM 474 C LYS A 32 10.892 17.239 6.504 1.00 0.00 C ATOM 475 O LYS A 32 11.798 17.969 6.145 1.00 0.00 O ATOM 476 CB LYS A 32 12.321 15.196 6.913 1.00 0.00 C ATOM 477 CG LYS A 32 12.972 14.437 8.072 1.00 0.00 C ATOM 478 CD LYS A 32 14.335 13.897 7.628 1.00 0.00 C ATOM 479 CE LYS A 32 14.784 12.784 8.582 1.00 0.00 C ATOM 480 NZ LYS A 32 15.494 11.794 7.721 1.00 0.00 N ATOM 0 H LYS A 32 9.998 14.381 6.787 1.00 0.00 H new ATOM 0 HA LYS A 32 11.384 16.470 8.425 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.955 14.493 6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.058 15.830 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.093 15.097 8.931 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.329 13.616 8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.271 13.513 6.610 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.071 14.701 7.620 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.442 13.173 9.359 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.931 12.328 9.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.830 11.003 8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.842 11.435 6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.306 12.253 7.261 1.00 0.00 H new ATOM 494 N TYR A 33 9.656 17.442 6.111 1.00 0.00 N ATOM 495 CA TYR A 33 9.325 18.582 5.204 1.00 0.00 C ATOM 496 C TYR A 33 8.565 19.667 5.978 1.00 0.00 C ATOM 497 O TYR A 33 8.891 20.835 5.898 1.00 0.00 O ATOM 498 CB TYR A 33 8.438 17.977 4.110 1.00 0.00 C ATOM 499 CG TYR A 33 8.923 18.434 2.755 1.00 0.00 C ATOM 500 CD1 TYR A 33 8.470 19.647 2.222 1.00 0.00 C ATOM 501 CD2 TYR A 33 9.825 17.644 2.031 1.00 0.00 C ATOM 502 CE1 TYR A 33 8.920 20.070 0.966 1.00 0.00 C ATOM 503 CE2 TYR A 33 10.274 18.068 0.775 1.00 0.00 C ATOM 504 CZ TYR A 33 9.821 19.281 0.243 1.00 0.00 C ATOM 505 OH TYR A 33 10.265 19.698 -0.995 1.00 0.00 O ATOM 0 H TYR A 33 8.861 16.863 6.382 1.00 0.00 H new ATOM 0 HA TYR A 33 10.216 19.053 4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.462 16.889 4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.402 18.281 4.258 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.774 20.256 2.780 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.174 16.708 2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.572 21.006 0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.970 17.460 0.216 1.00 0.00 H new ATOM 0 HH TYR A 33 10.887 19.034 -1.360 1.00 0.00 H new ATOM 515 N VAL A 34 7.559 19.285 6.729 1.00 0.00 N ATOM 516 CA VAL A 34 6.778 20.293 7.515 1.00 0.00 C ATOM 517 C VAL A 34 7.532 20.630 8.812 1.00 0.00 C ATOM 518 O VAL A 34 7.148 20.225 9.895 1.00 0.00 O ATOM 519 CB VAL A 34 5.432 19.616 7.820 1.00 0.00 C ATOM 520 CG1 VAL A 34 4.486 20.620 8.482 1.00 0.00 C ATOM 521 CG2 VAL A 34 4.797 19.114 6.517 1.00 0.00 C ATOM 0 H VAL A 34 7.245 18.320 6.832 1.00 0.00 H new ATOM 0 HA VAL A 34 6.636 21.228 6.974 1.00 0.00 H new ATOM 0 HB VAL A 34 5.603 18.775 8.492 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.533 20.136 8.696 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.928 20.978 9.412 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.322 21.463 7.810 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.843 18.635 6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.633 19.956 5.844 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.463 18.394 6.041 1.00 0.00 H new