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) USER MOD Single : A 14 HIS : no HD1:sc= -3.23! C(o=-3.2!,f=-4!) USER MOD Single : A 15 GLN : amide:sc= -0.0444 X(o=-0.044,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 101:sc= 1.22 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 -15.550 -1.232 0.584 1.00 0.00 N ATOM 111 CA GLY A 9 -15.870 -0.221 -0.468 1.00 0.00 C ATOM 112 C GLY A 9 -14.946 0.985 -0.298 1.00 0.00 C ATOM 113 O GLY A 9 -14.010 1.172 -1.051 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.742 -0.656 -1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.912 0.089 -0.388 1.00 0.00 H new ATOM 117 N LEU A 10 -15.197 1.797 0.699 1.00 0.00 N ATOM 118 CA LEU A 10 -14.329 2.991 0.938 1.00 0.00 C ATOM 119 C LEU A 10 -13.146 2.605 1.834 1.00 0.00 C ATOM 120 O LEU A 10 -12.033 3.054 1.633 1.00 0.00 O ATOM 121 CB LEU A 10 -15.230 4.011 1.641 1.00 0.00 C ATOM 122 CG LEU A 10 -14.624 5.412 1.508 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.897 5.961 0.106 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.257 6.341 2.548 1.00 0.00 C ATOM 0 H LEU A 10 -15.967 1.684 1.359 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.914 3.393 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.228 3.993 1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.339 3.750 2.694 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.548 5.356 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.465 6.957 0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.448 5.301 -0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.973 6.016 -0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.827 7.338 2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.333 6.393 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.062 5.954 3.548 1.00 0.00 H new ATOM 136 N LEU A 11 -13.382 1.768 2.821 1.00 0.00 N ATOM 137 CA LEU A 11 -12.277 1.339 3.737 1.00 0.00 C ATOM 138 C LEU A 11 -11.165 0.645 2.940 1.00 0.00 C ATOM 139 O LEU A 11 -9.998 0.961 3.087 1.00 0.00 O ATOM 140 CB LEU A 11 -12.929 0.355 4.718 1.00 0.00 C ATOM 141 CG LEU A 11 -12.164 0.367 6.045 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.149 0.210 7.206 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.161 -0.791 6.069 1.00 0.00 C ATOM 0 H LEU A 11 -14.295 1.364 3.030 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.819 2.184 4.252 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.971 0.629 4.885 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.928 -0.650 4.295 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.631 1.312 6.146 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.604 0.219 8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.863 1.034 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.683 -0.735 7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.617 -0.782 7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.694 -1.736 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.457 -0.680 5.244 1.00 0.00 H new ATOM 155 N HIS A 12 -11.520 -0.295 2.096 1.00 0.00 N ATOM 156 CA HIS A 12 -10.489 -1.014 1.282 1.00 0.00 C ATOM 157 C HIS A 12 -9.749 -0.029 0.371 1.00 0.00 C ATOM 158 O HIS A 12 -8.546 -0.110 0.215 1.00 0.00 O ATOM 159 CB HIS A 12 -11.267 -2.038 0.453 1.00 0.00 C ATOM 160 CG HIS A 12 -10.401 -3.245 0.215 1.00 0.00 C ATOM 161 ND1 HIS A 12 -9.548 -3.339 -0.873 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.243 -4.414 0.918 1.00 0.00 C ATOM 163 CE1 HIS A 12 -8.922 -4.528 -0.795 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.309 -5.223 0.279 1.00 0.00 N ATOM 0 H HIS A 12 -12.481 -0.596 1.936 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.736 -1.493 1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.179 -2.328 0.974 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.569 -1.599 -0.498 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.765 -4.667 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.195 -4.878 -1.513 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.989 -6.147 0.568 1.00 0.00 H new ATOM 172 N LEU A 13 -10.456 0.909 -0.222 1.00 0.00 N ATOM 173 CA LEU A 13 -9.782 1.909 -1.110 1.00 0.00 C ATOM 174 C LEU A 13 -8.678 2.630 -0.328 1.00 0.00 C ATOM 175 O LEU A 13 -7.583 2.826 -0.820 1.00 0.00 O ATOM 176 CB LEU A 13 -10.882 2.893 -1.525 1.00 0.00 C ATOM 177 CG LEU A 13 -10.482 3.585 -2.830 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.880 2.706 -4.017 1.00 0.00 C ATOM 179 CD2 LEU A 13 -11.197 4.934 -2.933 1.00 0.00 C ATOM 0 H LEU A 13 -11.465 1.023 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.315 1.445 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.827 2.365 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.037 3.634 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.404 3.743 -2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.595 3.199 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.371 1.745 -3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.958 2.547 -4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.912 5.427 -3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -12.275 4.776 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.914 5.561 -2.088 1.00 0.00 H new ATOM 191 N HIS A 14 -8.960 3.005 0.898 1.00 0.00 N ATOM 192 CA HIS A 14 -7.932 3.693 1.738 1.00 0.00 C ATOM 193 C HIS A 14 -6.793 2.713 2.049 1.00 0.00 C ATOM 194 O HIS A 14 -5.630 3.044 1.924 1.00 0.00 O ATOM 195 CB HIS A 14 -8.676 4.102 3.017 1.00 0.00 C ATOM 196 CG HIS A 14 -7.696 4.598 4.047 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.130 5.861 3.985 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.177 4.009 5.174 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.311 5.991 5.046 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.304 4.891 5.803 1.00 0.00 N ATOM 0 H HIS A 14 -9.862 2.863 1.353 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.486 4.557 1.246 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.404 4.881 2.791 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.232 3.252 3.412 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.411 3.013 5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.731 6.877 5.259 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.773 4.732 6.659 1.00 0.00 H new ATOM 208 N GLN A 15 -7.125 1.504 2.438 1.00 0.00 N ATOM 209 CA GLN A 15 -6.069 0.488 2.743 1.00 0.00 C ATOM 210 C GLN A 15 -5.242 0.194 1.485 1.00 0.00 C ATOM 211 O GLN A 15 -4.049 -0.022 1.554 1.00 0.00 O ATOM 212 CB GLN A 15 -6.829 -0.766 3.191 1.00 0.00 C ATOM 213 CG GLN A 15 -7.499 -0.511 4.546 1.00 0.00 C ATOM 214 CD GLN A 15 -6.633 -1.092 5.667 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.952 -2.123 6.222 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.543 -0.468 6.027 1.00 0.00 N ATOM 0 H GLN A 15 -8.084 1.178 2.557 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.376 0.834 3.509 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.581 -1.032 2.448 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.144 -1.610 3.267 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.638 0.559 4.698 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.489 -0.967 4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.274 0.399 5.561 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.961 -0.847 6.774 1.00 0.00 H new ATOM 225 N ASN A 16 -5.874 0.195 0.334 1.00 0.00 N ATOM 226 CA ASN A 16 -5.139 -0.074 -0.940 1.00 0.00 C ATOM 227 C ASN A 16 -4.042 0.978 -1.158 1.00 0.00 C ATOM 228 O ASN A 16 -2.965 0.668 -1.624 1.00 0.00 O ATOM 229 CB ASN A 16 -6.201 0.024 -2.041 1.00 0.00 C ATOM 230 CG ASN A 16 -5.597 -0.407 -3.380 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.623 -1.572 -3.722 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.051 0.488 -4.158 1.00 0.00 N ATOM 0 H ASN A 16 -6.873 0.372 0.224 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.647 -1.047 -0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.053 -0.609 -1.795 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.573 1.046 -2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.647 0.208 -5.052 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.029 1.467 -3.872 1.00 0.00 H new ATOM 239 N ILE A 17 -4.309 2.217 -0.823 1.00 0.00 N ATOM 240 CA ILE A 17 -3.281 3.289 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.352 3.354 0.214 1.00 0.00 C ATOM 242 O ILE A 17 -1.165 3.587 0.085 1.00 0.00 O ATOM 243 CB ILE A 17 -4.086 4.588 -1.163 1.00 0.00 C ATOM 244 CG1 ILE A 17 -4.809 4.583 -2.515 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.148 5.798 -1.097 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.062 5.458 -2.434 1.00 0.00 C ATOM 0 H ILE A 17 -5.195 2.533 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.642 3.108 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.814 4.653 -0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.144 4.954 -3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.083 3.564 -2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.728 6.714 -1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.633 5.807 -0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.415 5.734 -1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.573 5.452 -3.397 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.730 5.067 -1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.777 6.479 -2.181 1.00 0.00 H new ATOM 258 N VAL A 18 -2.881 3.148 1.394 1.00 0.00 N ATOM 259 CA VAL A 18 -2.026 3.196 2.623 1.00 0.00 C ATOM 260 C VAL A 18 -1.093 1.981 2.676 1.00 0.00 C ATOM 261 O VAL A 18 0.025 2.069 3.147 1.00 0.00 O ATOM 262 CB VAL A 18 -3.011 3.184 3.800 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.256 2.964 5.114 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.747 4.525 3.860 1.00 0.00 C ATOM 0 H VAL A 18 -3.867 2.949 1.561 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.386 4.078 2.643 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.727 2.374 3.657 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.963 2.957 5.943 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.731 2.009 5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.535 3.769 5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.447 4.519 4.695 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.025 5.330 3.997 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.293 4.682 2.930 1.00 0.00 H new ATOM 274 N ASP A 19 -1.543 0.850 2.196 1.00 0.00 N ATOM 275 CA ASP A 19 -0.683 -0.372 2.220 1.00 0.00 C ATOM 276 C ASP A 19 0.172 -0.481 0.944 1.00 0.00 C ATOM 277 O ASP A 19 0.741 -1.517 0.665 1.00 0.00 O ATOM 278 CB ASP A 19 -1.656 -1.550 2.323 1.00 0.00 C ATOM 279 CG ASP A 19 -1.014 -2.672 3.140 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.796 -2.467 4.322 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.749 -3.716 2.568 1.00 0.00 O ATOM 0 H ASP A 19 -2.469 0.720 1.788 1.00 0.00 H new ATOM 0 HA ASP A 19 0.019 -0.348 3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.585 -1.228 2.794 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.912 -1.912 1.327 1.00 0.00 H new ATOM 286 N VAL A 20 0.279 0.576 0.173 1.00 0.00 N ATOM 287 CA VAL A 20 1.114 0.516 -1.067 1.00 0.00 C ATOM 288 C VAL A 20 2.266 1.537 -1.000 1.00 0.00 C ATOM 289 O VAL A 20 3.255 1.410 -1.696 1.00 0.00 O ATOM 290 CB VAL A 20 0.150 0.828 -2.221 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.075 2.338 -2.461 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.643 0.134 -3.494 1.00 0.00 C ATOM 0 H VAL A 20 -0.174 1.473 0.349 1.00 0.00 H new ATOM 0 HA VAL A 20 1.585 -0.458 -1.197 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.844 0.464 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.612 2.542 -3.282 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.282 2.833 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.066 2.716 -2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.039 0.353 -4.315 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.640 0.497 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.679 -0.943 -3.330 1.00 0.00 H new ATOM 385 N LEU A 26 11.497 3.328 0.824 1.00 0.00 N ATOM 386 CA LEU A 26 12.969 3.364 0.546 1.00 0.00 C ATOM 387 C LEU A 26 13.235 3.229 -0.962 1.00 0.00 C ATOM 388 O LEU A 26 14.133 2.519 -1.381 1.00 0.00 O ATOM 389 CB LEU A 26 13.549 2.164 1.309 1.00 0.00 C ATOM 390 CG LEU A 26 13.960 2.579 2.730 1.00 0.00 C ATOM 391 CD1 LEU A 26 14.945 3.751 2.670 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.719 2.996 3.528 1.00 0.00 C ATOM 0 HA LEU A 26 13.423 4.304 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.810 1.364 1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.413 1.769 0.775 1.00 0.00 H new ATOM 0 HG LEU A 26 14.440 1.732 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.231 4.038 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.833 3.452 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.473 4.598 2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.016 3.289 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.234 3.837 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.024 2.158 3.584 1.00 0.00 H new ATOM 404 N SER A 27 12.467 3.909 -1.780 1.00 0.00 N ATOM 405 CA SER A 27 12.680 3.824 -3.259 1.00 0.00 C ATOM 406 C SER A 27 14.049 4.418 -3.640 1.00 0.00 C ATOM 407 O SER A 27 14.833 3.757 -4.297 1.00 0.00 O ATOM 408 CB SER A 27 11.525 4.617 -3.888 1.00 0.00 C ATOM 409 OG SER A 27 11.842 4.931 -5.240 1.00 0.00 O ATOM 0 H SER A 27 11.703 4.518 -1.487 1.00 0.00 H new ATOM 0 HA SER A 27 12.686 2.794 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.605 4.034 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 27 11.349 5.532 -3.323 1.00 0.00 H new ATOM 0 HG SER A 27 11.103 5.436 -5.640 1.00 0.00 H new ATOM 415 N PRO A 28 14.314 5.639 -3.212 1.00 0.00 N ATOM 416 CA PRO A 28 15.617 6.279 -3.521 1.00 0.00 C ATOM 417 C PRO A 28 16.703 5.791 -2.544 1.00 0.00 C ATOM 418 O PRO A 28 17.401 6.579 -1.933 1.00 0.00 O ATOM 419 CB PRO A 28 15.339 7.766 -3.328 1.00 0.00 C ATOM 420 CG PRO A 28 14.193 7.839 -2.364 1.00 0.00 C ATOM 421 CD PRO A 28 13.446 6.528 -2.425 1.00 0.00 C ATOM 0 HA PRO A 28 15.983 6.045 -4.521 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.216 8.281 -2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.086 8.244 -4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.557 8.023 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.532 8.667 -2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.269 6.127 -1.427 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.471 6.649 -2.897 1.00 0.00 H new ATOM 429 N ALA A 29 16.847 4.497 -2.396 1.00 0.00 N ATOM 430 CA ALA A 29 17.882 3.949 -1.468 1.00 0.00 C ATOM 431 C ALA A 29 18.331 2.567 -1.951 1.00 0.00 C ATOM 432 O ALA A 29 19.492 2.350 -2.242 1.00 0.00 O ATOM 433 CB ALA A 29 17.186 3.847 -0.109 1.00 0.00 C ATOM 0 H ALA A 29 16.289 3.794 -2.881 1.00 0.00 H new ATOM 0 HA ALA A 29 18.772 4.577 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.884 3.451 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.851 4.836 0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.327 3.181 -0.189 1.00 0.00 H new ATOM 439 N ILE A 30 17.413 1.635 -2.049 1.00 0.00 N ATOM 440 CA ILE A 30 17.778 0.263 -2.527 1.00 0.00 C ATOM 441 C ILE A 30 18.173 0.317 -4.008 1.00 0.00 C ATOM 442 O ILE A 30 19.061 -0.388 -4.448 1.00 0.00 O ATOM 443 CB ILE A 30 16.516 -0.588 -2.327 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.167 -0.644 -0.834 1.00 0.00 C ATOM 445 CG2 ILE A 30 16.764 -2.010 -2.839 1.00 0.00 C ATOM 446 CD1 ILE A 30 14.649 -0.743 -0.665 1.00 0.00 C ATOM 0 H ILE A 30 16.428 1.765 -1.819 1.00 0.00 H new ATOM 0 HA ILE A 30 18.627 -0.154 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 30 15.691 -0.140 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.652 -1.502 -0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.542 0.246 -0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.866 -2.610 -2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 30 17.012 -1.977 -3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 30 17.591 -2.456 -2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.403 -0.783 0.396 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.175 0.129 -1.115 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.286 -1.646 -1.156 1.00 0.00 H new ATOM 458 N THR A 31 17.525 1.163 -4.770 1.00 0.00 N ATOM 459 CA THR A 31 17.859 1.285 -6.225 1.00 0.00 C ATOM 460 C THR A 31 19.230 1.955 -6.387 1.00 0.00 C ATOM 461 O THR A 31 20.061 1.505 -7.154 1.00 0.00 O ATOM 462 CB THR A 31 16.756 2.167 -6.832 1.00 0.00 C ATOM 463 OG1 THR A 31 15.506 1.875 -6.217 1.00 0.00 O ATOM 464 CG2 THR A 31 16.658 1.898 -8.336 1.00 0.00 C ATOM 0 H THR A 31 16.777 1.777 -4.447 1.00 0.00 H new ATOM 0 HA THR A 31 17.908 0.314 -6.717 1.00 0.00 H new ATOM 0 HB THR A 31 17.003 3.215 -6.661 1.00 0.00 H new ATOM 0 HG1 THR A 31 15.304 2.559 -5.545 1.00 0.00 H new ATOM 0 HG21 THR A 31 15.876 2.523 -8.767 1.00 0.00 H new ATOM 0 HG22 THR A 31 17.611 2.131 -8.810 1.00 0.00 H new ATOM 0 HG23 THR A 31 16.417 0.848 -8.503 1.00 0.00 H new ATOM 472 N LYS A 32 19.469 3.024 -5.661 1.00 0.00 N ATOM 473 CA LYS A 32 20.788 3.730 -5.757 1.00 0.00 C ATOM 474 C LYS A 32 21.930 2.786 -5.360 1.00 0.00 C ATOM 475 O LYS A 32 23.026 2.878 -5.876 1.00 0.00 O ATOM 476 CB LYS A 32 20.691 4.904 -4.774 1.00 0.00 C ATOM 477 CG LYS A 32 20.286 6.177 -5.528 1.00 0.00 C ATOM 478 CD LYS A 32 19.431 7.065 -4.616 1.00 0.00 C ATOM 479 CE LYS A 32 18.907 8.269 -5.409 1.00 0.00 C ATOM 480 NZ LYS A 32 19.839 9.390 -5.088 1.00 0.00 N ATOM 0 H LYS A 32 18.806 3.438 -5.006 1.00 0.00 H new ATOM 0 HA LYS A 32 20.997 4.068 -6.772 1.00 0.00 H new ATOM 0 HB2 LYS A 32 19.959 4.681 -3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 32 21.649 5.054 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.175 6.719 -5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.727 5.917 -6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 32 18.596 6.492 -4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 32 20.023 7.407 -3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.897 8.061 -6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.884 8.514 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.540 10.246 -5.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 19.823 9.572 -4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.804 9.133 -5.379 1.00 0.00 H new ATOM 494 N TYR A 33 21.672 1.878 -4.454 1.00 0.00 N ATOM 495 CA TYR A 33 22.733 0.914 -4.020 1.00 0.00 C ATOM 496 C TYR A 33 22.993 -0.126 -5.122 1.00 0.00 C ATOM 497 O TYR A 33 24.115 -0.546 -5.335 1.00 0.00 O ATOM 498 CB TYR A 33 22.166 0.239 -2.765 1.00 0.00 C ATOM 499 CG TYR A 33 23.160 -0.770 -2.240 1.00 0.00 C ATOM 500 CD1 TYR A 33 24.250 -0.346 -1.470 1.00 0.00 C ATOM 501 CD2 TYR A 33 22.991 -2.130 -2.527 1.00 0.00 C ATOM 502 CE1 TYR A 33 25.172 -1.282 -0.989 1.00 0.00 C ATOM 503 CE2 TYR A 33 23.913 -3.066 -2.044 1.00 0.00 C ATOM 504 CZ TYR A 33 25.003 -2.642 -1.276 1.00 0.00 C ATOM 505 OH TYR A 33 25.911 -3.564 -0.801 1.00 0.00 O ATOM 0 H TYR A 33 20.770 1.761 -3.993 1.00 0.00 H new ATOM 0 HA TYR A 33 23.684 1.409 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 33 21.954 0.987 -2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 33 21.222 -0.253 -2.999 1.00 0.00 H new ATOM 0 HD1 TYR A 33 24.379 0.703 -1.248 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.150 -2.457 -3.121 1.00 0.00 H new ATOM 0 HE1 TYR A 33 26.014 -0.956 -0.396 1.00 0.00 H new ATOM 0 HE2 TYR A 33 23.783 -4.115 -2.264 1.00 0.00 H new ATOM 0 HH TYR A 33 25.646 -4.462 -1.089 1.00 0.00 H new ATOM 515 N VAL A 34 21.963 -0.542 -5.820 1.00 0.00 N ATOM 516 CA VAL A 34 22.140 -1.557 -6.909 1.00 0.00 C ATOM 517 C VAL A 34 22.739 -0.908 -8.171 1.00 0.00 C ATOM 518 O VAL A 34 23.352 -1.576 -8.982 1.00 0.00 O ATOM 519 CB VAL A 34 20.727 -2.090 -7.190 1.00 0.00 C ATOM 520 CG1 VAL A 34 20.750 -3.012 -8.413 1.00 0.00 C ATOM 521 CG2 VAL A 34 20.224 -2.878 -5.975 1.00 0.00 C ATOM 0 H VAL A 34 21.004 -0.222 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 34 22.827 -2.352 -6.617 1.00 0.00 H new ATOM 0 HB VAL A 34 20.063 -1.248 -7.384 1.00 0.00 H new ATOM 0 HG11 VAL A 34 19.744 -3.386 -8.606 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.103 -2.456 -9.281 1.00 0.00 H new ATOM 0 HG13 VAL A 34 21.419 -3.851 -8.223 1.00 0.00 H new ATOM 0 HG21 VAL A 34 19.221 -3.256 -6.176 1.00 0.00 H new ATOM 0 HG22 VAL A 34 20.895 -3.715 -5.781 1.00 0.00 H new ATOM 0 HG23 VAL A 34 20.198 -2.225 -5.103 1.00 0.00 H new