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= -2.99! C(o=-3!,f=-3.8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0135 K(o=-0.014,f=-0.61) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 170:sc= -0.86 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 -16.419 -0.214 0.812 1.00 0.00 N ATOM 111 CA GLY A 9 -15.696 0.097 -0.456 1.00 0.00 C ATOM 112 C GLY A 9 -14.585 1.105 -0.162 1.00 0.00 C ATOM 113 O GLY A 9 -13.437 0.892 -0.506 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.275 -0.814 -0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.388 0.504 -1.194 1.00 0.00 H new ATOM 117 N LEU A 10 -14.919 2.200 0.480 1.00 0.00 N ATOM 118 CA LEU A 10 -13.886 3.231 0.811 1.00 0.00 C ATOM 119 C LEU A 10 -12.833 2.640 1.756 1.00 0.00 C ATOM 120 O LEU A 10 -11.651 2.869 1.589 1.00 0.00 O ATOM 121 CB LEU A 10 -14.649 4.369 1.500 1.00 0.00 C ATOM 122 CG LEU A 10 -14.799 5.545 0.532 1.00 0.00 C ATOM 123 CD1 LEU A 10 -15.950 6.444 0.991 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.500 6.356 0.505 1.00 0.00 C ATOM 0 H LEU A 10 -15.865 2.424 0.789 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.359 3.580 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.631 4.021 1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.116 4.688 2.396 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.011 5.164 -0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.056 7.281 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.876 5.869 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.739 6.823 1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.608 7.193 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.287 6.735 1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.680 5.718 0.176 1.00 0.00 H new ATOM 136 N LEU A 11 -13.251 1.874 2.738 1.00 0.00 N ATOM 137 CA LEU A 11 -12.268 1.257 3.685 1.00 0.00 C ATOM 138 C LEU A 11 -11.288 0.366 2.910 1.00 0.00 C ATOM 139 O LEU A 11 -10.093 0.402 3.139 1.00 0.00 O ATOM 140 CB LEU A 11 -13.110 0.422 4.657 1.00 0.00 C ATOM 141 CG LEU A 11 -12.237 -0.042 5.828 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.012 1.122 6.797 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.940 -1.185 6.564 1.00 0.00 C ATOM 0 H LEU A 11 -14.229 1.650 2.924 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.674 2.004 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.948 1.012 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.531 -0.441 4.140 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.276 -0.387 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.391 0.788 7.628 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.512 1.938 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.972 1.469 7.178 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.321 -1.517 7.397 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.901 -0.837 6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.099 -2.016 5.877 1.00 0.00 H new ATOM 155 N HIS A 12 -11.789 -0.421 1.984 1.00 0.00 N ATOM 156 CA HIS A 12 -10.895 -1.307 1.175 1.00 0.00 C ATOM 157 C HIS A 12 -9.964 -0.450 0.306 1.00 0.00 C ATOM 158 O HIS A 12 -8.775 -0.694 0.229 1.00 0.00 O ATOM 159 CB HIS A 12 -11.835 -2.142 0.298 1.00 0.00 C ATOM 160 CG HIS A 12 -12.322 -3.341 1.069 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.513 -4.579 0.472 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.662 -3.507 2.389 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.948 -5.424 1.423 1.00 0.00 C ATOM 164 NE2 HIS A 12 -13.057 -4.823 2.610 1.00 0.00 N ATOM 0 H HIS A 12 -12.781 -0.486 1.755 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.264 -1.940 1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.682 -1.536 -0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.315 -2.465 -0.604 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.628 -2.733 3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.181 -6.464 1.248 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.364 -5.239 3.489 1.00 0.00 H new ATOM 172 N LEU A 13 -10.499 0.563 -0.336 1.00 0.00 N ATOM 173 CA LEU A 13 -9.647 1.451 -1.190 1.00 0.00 C ATOM 174 C LEU A 13 -8.663 2.237 -0.311 1.00 0.00 C ATOM 175 O LEU A 13 -7.545 2.507 -0.711 1.00 0.00 O ATOM 176 CB LEU A 13 -10.630 2.404 -1.889 1.00 0.00 C ATOM 177 CG LEU A 13 -10.298 2.502 -3.386 1.00 0.00 C ATOM 178 CD1 LEU A 13 -8.839 2.927 -3.574 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.524 1.142 -4.054 1.00 0.00 C ATOM 0 H LEU A 13 -11.488 0.812 -0.305 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.053 0.887 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.651 2.046 -1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.578 3.392 -1.432 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.949 3.246 -3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.614 2.994 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.680 3.900 -3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.183 2.191 -3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.288 1.214 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.879 0.396 -3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.566 0.846 -3.934 1.00 0.00 H new ATOM 191 N HIS A 14 -9.072 2.595 0.886 1.00 0.00 N ATOM 192 CA HIS A 14 -8.168 3.355 1.807 1.00 0.00 C ATOM 193 C HIS A 14 -6.941 2.502 2.155 1.00 0.00 C ATOM 194 O HIS A 14 -5.816 2.940 2.013 1.00 0.00 O ATOM 195 CB HIS A 14 -9.019 3.633 3.057 1.00 0.00 C ATOM 196 CG HIS A 14 -8.153 4.168 4.170 1.00 0.00 C ATOM 197 ND1 HIS A 14 -8.303 3.753 5.486 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.129 5.082 4.182 1.00 0.00 C ATOM 199 CE1 HIS A 14 -7.392 4.412 6.225 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.652 5.235 5.479 1.00 0.00 N ATOM 0 H HIS A 14 -9.997 2.392 1.264 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.794 4.278 1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.803 4.352 2.819 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.514 2.717 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.751 5.603 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.274 4.290 7.292 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.898 5.846 5.793 1.00 0.00 H new ATOM 208 N GLN A 15 -7.152 1.286 2.600 1.00 0.00 N ATOM 209 CA GLN A 15 -5.996 0.398 2.947 1.00 0.00 C ATOM 210 C GLN A 15 -5.137 0.144 1.701 1.00 0.00 C ATOM 211 O GLN A 15 -3.928 0.063 1.779 1.00 0.00 O ATOM 212 CB GLN A 15 -6.621 -0.910 3.451 1.00 0.00 C ATOM 213 CG GLN A 15 -6.256 -1.122 4.924 1.00 0.00 C ATOM 214 CD GLN A 15 -7.198 -0.303 5.811 1.00 0.00 C ATOM 215 OE1 GLN A 15 -8.267 -0.759 6.168 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.845 0.897 6.185 1.00 0.00 N ATOM 0 H GLN A 15 -8.073 0.870 2.738 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.345 0.845 3.699 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.704 -0.875 3.336 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.264 -1.749 2.853 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.329 -2.179 5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.223 -0.822 5.100 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.949 1.281 5.886 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.466 1.450 6.776 1.00 0.00 H new ATOM 225 N ASN A 16 -5.759 0.030 0.550 1.00 0.00 N ATOM 226 CA ASN A 16 -4.990 -0.206 -0.712 1.00 0.00 C ATOM 227 C ASN A 16 -3.994 0.941 -0.952 1.00 0.00 C ATOM 228 O ASN A 16 -2.854 0.716 -1.311 1.00 0.00 O ATOM 229 CB ASN A 16 -6.058 -0.252 -1.816 1.00 0.00 C ATOM 230 CG ASN A 16 -5.408 -0.085 -3.194 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.821 0.750 -3.973 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.407 -0.851 -3.534 1.00 0.00 N ATOM 0 H ASN A 16 -6.770 0.091 0.432 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.401 -1.123 -0.679 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.595 -1.200 -1.772 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.792 0.538 -1.655 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.974 -0.747 -4.452 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.058 -1.553 -2.882 1.00 0.00 H new ATOM 239 N ILE A 17 -4.418 2.164 -0.754 1.00 0.00 N ATOM 240 CA ILE A 17 -3.499 3.327 -0.967 1.00 0.00 C ATOM 241 C ILE A 17 -2.603 3.543 0.266 1.00 0.00 C ATOM 242 O ILE A 17 -1.512 4.072 0.162 1.00 0.00 O ATOM 243 CB ILE A 17 -4.426 4.531 -1.191 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.127 4.391 -2.547 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.611 5.828 -1.175 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.366 5.289 -2.582 1.00 0.00 C ATOM 0 H ILE A 17 -5.362 2.409 -0.454 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.827 3.171 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.169 4.562 -0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.444 4.666 -3.351 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.414 3.353 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.275 6.677 -1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.113 5.933 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.864 5.798 -1.968 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.862 5.187 -3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.052 4.993 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.067 6.327 -2.435 1.00 0.00 H new ATOM 258 N VAL A 18 -3.049 3.137 1.430 1.00 0.00 N ATOM 259 CA VAL A 18 -2.218 3.317 2.663 1.00 0.00 C ATOM 260 C VAL A 18 -1.237 2.145 2.833 1.00 0.00 C ATOM 261 O VAL A 18 -0.370 2.171 3.685 1.00 0.00 O ATOM 262 CB VAL A 18 -3.228 3.372 3.815 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.509 3.270 5.162 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.989 4.697 3.757 1.00 0.00 C ATOM 0 H VAL A 18 -3.953 2.689 1.580 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.605 4.218 2.622 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.919 2.535 3.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.241 3.311 5.969 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.964 2.327 5.213 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.809 4.099 5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.708 4.740 4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.286 5.525 3.849 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.516 4.772 2.806 1.00 0.00 H new ATOM 274 N ASP A 19 -1.354 1.128 2.019 1.00 0.00 N ATOM 275 CA ASP A 19 -0.416 -0.030 2.117 1.00 0.00 C ATOM 276 C ASP A 19 0.296 -0.234 0.771 1.00 0.00 C ATOM 277 O ASP A 19 0.625 -1.344 0.398 1.00 0.00 O ATOM 278 CB ASP A 19 -1.296 -1.237 2.461 1.00 0.00 C ATOM 279 CG ASP A 19 -0.686 -1.998 3.640 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.376 -2.575 3.464 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.291 -1.994 4.699 1.00 0.00 O ATOM 0 H ASP A 19 -2.061 1.049 1.288 1.00 0.00 H new ATOM 0 HA ASP A 19 0.358 0.122 2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.304 -0.905 2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.383 -1.895 1.596 1.00 0.00 H new ATOM 286 N VAL A 20 0.538 0.833 0.043 1.00 0.00 N ATOM 287 CA VAL A 20 1.230 0.708 -1.282 1.00 0.00 C ATOM 288 C VAL A 20 2.490 1.583 -1.319 1.00 0.00 C ATOM 289 O VAL A 20 3.540 1.158 -1.767 1.00 0.00 O ATOM 290 CB VAL A 20 0.199 1.164 -2.333 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.134 2.650 -2.163 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.777 0.943 -3.731 1.00 0.00 C ATOM 0 H VAL A 20 0.286 1.785 0.309 1.00 0.00 H new ATOM 0 HA VAL A 20 1.562 -0.312 -1.473 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.713 0.582 -2.199 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.864 2.948 -2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.549 2.819 -1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.773 3.242 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.052 1.264 -4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.693 1.523 -3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.998 -0.115 -3.870 1.00 0.00 H new ATOM 385 N LEU A 26 10.929 0.128 0.802 1.00 0.00 N ATOM 386 CA LEU A 26 12.220 -0.612 1.006 1.00 0.00 C ATOM 387 C LEU A 26 13.223 0.217 1.828 1.00 0.00 C ATOM 388 O LEU A 26 14.420 0.028 1.725 1.00 0.00 O ATOM 389 CB LEU A 26 12.764 -0.881 -0.404 1.00 0.00 C ATOM 390 CG LEU A 26 12.423 -2.313 -0.823 1.00 0.00 C ATOM 391 CD1 LEU A 26 11.022 -2.348 -1.440 1.00 0.00 C ATOM 392 CD2 LEU A 26 13.445 -2.798 -1.853 1.00 0.00 C ATOM 0 HA LEU A 26 12.062 -1.534 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.334 -0.172 -1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.844 -0.734 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 26 12.449 -2.963 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.781 -3.368 -1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.293 -2.002 -0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.993 -1.698 -2.315 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.204 -3.818 -2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.418 -2.147 -2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.443 -2.775 -1.414 1.00 0.00 H new ATOM 404 N SER A 27 12.747 1.120 2.655 1.00 0.00 N ATOM 405 CA SER A 27 13.680 1.943 3.489 1.00 0.00 C ATOM 406 C SER A 27 14.342 1.069 4.568 1.00 0.00 C ATOM 407 O SER A 27 15.556 1.005 4.639 1.00 0.00 O ATOM 408 CB SER A 27 12.816 3.037 4.123 1.00 0.00 C ATOM 409 OG SER A 27 12.819 4.181 3.280 1.00 0.00 O ATOM 0 H SER A 27 11.756 1.321 2.787 1.00 0.00 H new ATOM 0 HA SER A 27 14.486 2.373 2.894 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.797 2.677 4.264 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.201 3.296 5.109 1.00 0.00 H new ATOM 0 HG SER A 27 12.266 4.884 3.680 1.00 0.00 H new ATOM 415 N PRO A 28 13.530 0.405 5.370 1.00 0.00 N ATOM 416 CA PRO A 28 14.077 -0.480 6.432 1.00 0.00 C ATOM 417 C PRO A 28 14.694 -1.745 5.819 1.00 0.00 C ATOM 418 O PRO A 28 15.505 -2.407 6.436 1.00 0.00 O ATOM 419 CB PRO A 28 12.857 -0.819 7.286 1.00 0.00 C ATOM 420 CG PRO A 28 11.687 -0.652 6.371 1.00 0.00 C ATOM 421 CD PRO A 28 12.057 0.409 5.369 1.00 0.00 C ATOM 0 HA PRO A 28 14.873 -0.011 7.009 1.00 0.00 H new ATOM 0 HB2 PRO A 28 12.915 -1.837 7.671 1.00 0.00 H new ATOM 0 HB3 PRO A 28 12.782 -0.156 8.148 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.453 -1.591 5.869 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.799 -0.360 6.931 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.658 0.180 4.381 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.661 1.383 5.655 1.00 0.00 H new ATOM 429 N ALA A 29 14.319 -2.077 4.606 1.00 0.00 N ATOM 430 CA ALA A 29 14.885 -3.291 3.942 1.00 0.00 C ATOM 431 C ALA A 29 16.356 -3.056 3.572 1.00 0.00 C ATOM 432 O ALA A 29 17.177 -3.945 3.682 1.00 0.00 O ATOM 433 CB ALA A 29 14.039 -3.489 2.681 1.00 0.00 C ATOM 0 H ALA A 29 13.643 -1.557 4.047 1.00 0.00 H new ATOM 0 HA ALA A 29 14.856 -4.166 4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.395 -4.364 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.996 -3.635 2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.123 -2.608 2.044 1.00 0.00 H new ATOM 439 N ILE A 30 16.691 -1.862 3.142 1.00 0.00 N ATOM 440 CA ILE A 30 18.112 -1.567 2.773 1.00 0.00 C ATOM 441 C ILE A 30 18.966 -1.430 4.038 1.00 0.00 C ATOM 442 O ILE A 30 20.086 -1.895 4.089 1.00 0.00 O ATOM 443 CB ILE A 30 18.064 -0.244 1.991 1.00 0.00 C ATOM 444 CG1 ILE A 30 17.351 -0.460 0.646 1.00 0.00 C ATOM 445 CG2 ILE A 30 19.489 0.261 1.732 1.00 0.00 C ATOM 446 CD1 ILE A 30 18.071 -1.542 -0.167 1.00 0.00 C ATOM 0 H ILE A 30 16.044 -1.082 3.031 1.00 0.00 H new ATOM 0 HA ILE A 30 18.559 -2.363 2.177 1.00 0.00 H new ATOM 0 HB ILE A 30 17.518 0.494 2.579 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.315 -0.753 0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 30 17.329 0.473 0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 30 19.448 1.199 1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 30 19.996 0.424 2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 30 20.038 -0.480 1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.557 -1.686 -1.117 1.00 0.00 H new ATOM 0 HD12 ILE A 30 19.099 -1.233 -0.354 1.00 0.00 H new ATOM 0 HD13 ILE A 30 18.070 -2.478 0.392 1.00 0.00 H new ATOM 458 N THR A 31 18.441 -0.804 5.060 1.00 0.00 N ATOM 459 CA THR A 31 19.226 -0.645 6.327 1.00 0.00 C ATOM 460 C THR A 31 19.395 -2.004 7.020 1.00 0.00 C ATOM 461 O THR A 31 20.445 -2.307 7.556 1.00 0.00 O ATOM 462 CB THR A 31 18.412 0.314 7.209 1.00 0.00 C ATOM 463 OG1 THR A 31 17.091 -0.187 7.374 1.00 0.00 O ATOM 464 CG2 THR A 31 18.357 1.698 6.556 1.00 0.00 C ATOM 0 H THR A 31 17.506 -0.396 5.075 1.00 0.00 H new ATOM 0 HA THR A 31 20.226 -0.256 6.136 1.00 0.00 H new ATOM 0 HB THR A 31 18.892 0.394 8.185 1.00 0.00 H new ATOM 0 HG1 THR A 31 16.626 0.335 8.061 1.00 0.00 H new ATOM 0 HG21 THR A 31 17.779 2.374 7.185 1.00 0.00 H new ATOM 0 HG22 THR A 31 19.369 2.086 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 31 17.884 1.620 5.577 1.00 0.00 H new ATOM 472 N LYS A 32 18.370 -2.824 7.010 1.00 0.00 N ATOM 473 CA LYS A 32 18.471 -4.167 7.666 1.00 0.00 C ATOM 474 C LYS A 32 19.371 -5.102 6.848 1.00 0.00 C ATOM 475 O LYS A 32 20.015 -5.979 7.391 1.00 0.00 O ATOM 476 CB LYS A 32 17.039 -4.709 7.713 1.00 0.00 C ATOM 477 CG LYS A 32 16.314 -4.142 8.937 1.00 0.00 C ATOM 478 CD LYS A 32 16.438 -5.124 10.106 1.00 0.00 C ATOM 479 CE LYS A 32 15.890 -4.475 11.382 1.00 0.00 C ATOM 480 NZ LYS A 32 15.771 -5.588 12.368 1.00 0.00 N ATOM 0 H LYS A 32 17.469 -2.621 6.576 1.00 0.00 H new ATOM 0 HA LYS A 32 18.911 -4.096 8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.506 -4.435 6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 32 17.053 -5.798 7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.742 -3.178 9.212 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.263 -3.970 8.703 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.888 -6.039 9.886 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.481 -5.406 10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.560 -3.696 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.924 -4.005 11.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.401 -5.218 13.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.122 -6.311 11.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.707 -6.012 12.527 1.00 0.00 H new ATOM 494 N TYR A 33 19.421 -4.922 5.554 1.00 0.00 N ATOM 495 CA TYR A 33 20.280 -5.799 4.702 1.00 0.00 C ATOM 496 C TYR A 33 21.710 -5.246 4.640 1.00 0.00 C ATOM 497 O TYR A 33 22.670 -5.976 4.813 1.00 0.00 O ATOM 498 CB TYR A 33 19.629 -5.780 3.314 1.00 0.00 C ATOM 499 CG TYR A 33 20.461 -6.593 2.352 1.00 0.00 C ATOM 500 CD1 TYR A 33 20.355 -7.990 2.341 1.00 0.00 C ATOM 501 CD2 TYR A 33 21.343 -5.951 1.474 1.00 0.00 C ATOM 502 CE1 TYR A 33 21.130 -8.742 1.451 1.00 0.00 C ATOM 503 CE2 TYR A 33 22.118 -6.704 0.585 1.00 0.00 C ATOM 504 CZ TYR A 33 22.012 -8.099 0.574 1.00 0.00 C ATOM 505 OH TYR A 33 22.776 -8.842 -0.301 1.00 0.00 O ATOM 0 H TYR A 33 18.903 -4.204 5.049 1.00 0.00 H new ATOM 0 HA TYR A 33 20.351 -6.812 5.098 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.619 -6.186 3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.541 -4.754 2.957 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.676 -8.486 3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 21.425 -4.874 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 33 21.048 -9.819 1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 33 22.798 -6.209 -0.092 1.00 0.00 H new ATOM 0 HH TYR A 33 23.333 -8.242 -0.840 1.00 0.00 H new ATOM 515 N VAL A 34 21.859 -3.966 4.394 1.00 0.00 N ATOM 516 CA VAL A 34 23.229 -3.369 4.319 1.00 0.00 C ATOM 517 C VAL A 34 23.762 -3.110 5.734 1.00 0.00 C ATOM 518 O VAL A 34 23.689 -2.009 6.251 1.00 0.00 O ATOM 519 CB VAL A 34 23.065 -2.056 3.544 1.00 0.00 C ATOM 520 CG1 VAL A 34 24.436 -1.400 3.344 1.00 0.00 C ATOM 521 CG2 VAL A 34 22.439 -2.339 2.173 1.00 0.00 C ATOM 0 H VAL A 34 21.092 -3.311 4.242 1.00 0.00 H new ATOM 0 HA VAL A 34 23.942 -4.030 3.826 1.00 0.00 H new ATOM 0 HB VAL A 34 22.418 -1.387 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 34 24.316 -0.467 2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 34 24.885 -1.193 4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 34 25.083 -2.073 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 34 22.324 -1.404 1.625 1.00 0.00 H new ATOM 0 HG22 VAL A 34 23.085 -3.012 1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.462 -2.803 2.308 1.00 0.00 H new