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= -0.115 X(o=-0.12,f=0) USER MOD Single : A 14 HIS : no HE2:sc= -3.08! C(o=-3.1!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc=-0.00708 X(o=-0.0071,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -101:sc= 0.458 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 -15.860 -0.901 0.631 1.00 0.00 N ATOM 111 CA GLY A 9 -15.516 -0.140 -0.606 1.00 0.00 C ATOM 112 C GLY A 9 -14.516 0.959 -0.252 1.00 0.00 C ATOM 113 O GLY A 9 -13.333 0.832 -0.501 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.091 -0.809 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.415 0.295 -1.042 1.00 0.00 H new ATOM 117 N LEU A 10 -14.985 2.032 0.340 1.00 0.00 N ATOM 118 CA LEU A 10 -14.063 3.146 0.728 1.00 0.00 C ATOM 119 C LEU A 10 -13.021 2.642 1.734 1.00 0.00 C ATOM 120 O LEU A 10 -11.857 2.984 1.649 1.00 0.00 O ATOM 121 CB LEU A 10 -14.958 4.214 1.369 1.00 0.00 C ATOM 122 CG LEU A 10 -14.519 5.605 0.898 1.00 0.00 C ATOM 123 CD1 LEU A 10 -15.670 6.596 1.088 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.310 6.068 1.718 1.00 0.00 C ATOM 0 H LEU A 10 -15.967 2.184 0.571 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.517 3.542 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.999 4.040 1.099 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.896 4.151 2.455 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.247 5.559 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.358 7.585 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.531 6.270 0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.942 6.639 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.999 7.057 1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.581 6.112 2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.488 5.365 1.584 1.00 0.00 H new ATOM 136 N LEU A 11 -13.429 1.825 2.679 1.00 0.00 N ATOM 137 CA LEU A 11 -12.458 1.288 3.685 1.00 0.00 C ATOM 138 C LEU A 11 -11.337 0.523 2.971 1.00 0.00 C ATOM 139 O LEU A 11 -10.168 0.724 3.244 1.00 0.00 O ATOM 140 CB LEU A 11 -13.277 0.345 4.576 1.00 0.00 C ATOM 141 CG LEU A 11 -12.501 0.050 5.864 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.465 0.027 7.052 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.809 -1.311 5.745 1.00 0.00 C ATOM 0 H LEU A 11 -14.391 1.508 2.796 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.986 2.079 4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.239 0.799 4.815 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.486 -0.584 4.045 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.753 0.827 6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.910 -0.183 7.967 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.957 0.996 7.140 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.215 -0.748 6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.257 -1.520 6.662 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.558 -2.087 5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.119 -1.296 4.902 1.00 0.00 H new ATOM 155 N HIS A 12 -11.688 -0.341 2.045 1.00 0.00 N ATOM 156 CA HIS A 12 -10.646 -1.112 1.294 1.00 0.00 C ATOM 157 C HIS A 12 -9.813 -0.155 0.431 1.00 0.00 C ATOM 158 O HIS A 12 -8.613 -0.307 0.307 1.00 0.00 O ATOM 159 CB HIS A 12 -11.422 -2.095 0.408 1.00 0.00 C ATOM 160 CG HIS A 12 -11.898 -3.263 1.234 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.117 -4.518 0.682 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.211 -3.381 2.566 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.542 -5.326 1.672 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.617 -4.683 2.840 1.00 0.00 N ATOM 0 H HIS A 12 -12.651 -0.545 1.778 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.958 -1.632 1.961 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.273 -1.591 -0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.785 -2.447 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.151 -2.583 3.291 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.792 -6.368 1.538 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.909 -5.065 3.740 1.00 0.00 H new ATOM 172 N LEU A 13 -10.444 0.839 -0.153 1.00 0.00 N ATOM 173 CA LEU A 13 -9.692 1.820 -0.997 1.00 0.00 C ATOM 174 C LEU A 13 -8.622 2.523 -0.151 1.00 0.00 C ATOM 175 O LEU A 13 -7.512 2.740 -0.598 1.00 0.00 O ATOM 176 CB LEU A 13 -10.741 2.829 -1.487 1.00 0.00 C ATOM 177 CG LEU A 13 -10.679 2.956 -3.016 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.234 3.200 -3.463 1.00 0.00 C ATOM 179 CD2 LEU A 13 -11.202 1.666 -3.657 1.00 0.00 C ATOM 0 H LEU A 13 -11.447 1.011 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.181 1.339 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.737 2.507 -1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.565 3.801 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.296 3.797 -3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.199 3.289 -4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.864 4.121 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.609 2.364 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.158 1.755 -4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.586 0.825 -3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -12.234 1.499 -3.348 1.00 0.00 H new ATOM 191 N HIS A 14 -8.952 2.865 1.075 1.00 0.00 N ATOM 192 CA HIS A 14 -7.960 3.537 1.970 1.00 0.00 C ATOM 193 C HIS A 14 -6.778 2.592 2.222 1.00 0.00 C ATOM 194 O HIS A 14 -5.632 2.956 2.036 1.00 0.00 O ATOM 195 CB HIS A 14 -8.728 3.823 3.271 1.00 0.00 C ATOM 196 CG HIS A 14 -7.768 4.198 4.373 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.890 3.700 5.662 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.667 5.019 4.394 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.889 4.221 6.395 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.116 5.032 5.671 1.00 0.00 N ATOM 0 H HIS A 14 -9.869 2.706 1.492 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.552 4.452 1.541 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.442 4.631 3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.303 2.944 3.563 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.608 3.056 5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.287 5.571 3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.731 4.008 7.442 1.00 0.00 H new ATOM 208 N GLN A 15 -7.055 1.376 2.633 1.00 0.00 N ATOM 209 CA GLN A 15 -5.956 0.394 2.884 1.00 0.00 C ATOM 210 C GLN A 15 -5.183 0.125 1.586 1.00 0.00 C ATOM 211 O GLN A 15 -3.980 -0.030 1.594 1.00 0.00 O ATOM 212 CB GLN A 15 -6.657 -0.879 3.366 1.00 0.00 C ATOM 213 CG GLN A 15 -5.693 -1.701 4.228 1.00 0.00 C ATOM 214 CD GLN A 15 -5.798 -1.246 5.686 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.745 -1.578 6.371 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.860 -0.494 6.195 1.00 0.00 N ATOM 0 H GLN A 15 -7.996 1.023 2.805 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.235 0.760 3.615 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.546 -0.621 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.990 -1.469 2.512 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.931 -2.762 4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.671 -1.576 3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.064 -0.214 5.622 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.923 -0.187 7.166 1.00 0.00 H new ATOM 225 N ASN A 16 -5.876 0.077 0.473 1.00 0.00 N ATOM 226 CA ASN A 16 -5.198 -0.173 -0.837 1.00 0.00 C ATOM 227 C ASN A 16 -4.161 0.924 -1.128 1.00 0.00 C ATOM 228 O ASN A 16 -3.123 0.661 -1.700 1.00 0.00 O ATOM 229 CB ASN A 16 -6.323 -0.141 -1.877 1.00 0.00 C ATOM 230 CG ASN A 16 -5.766 -0.508 -3.254 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.692 -1.670 -3.600 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.367 0.438 -4.059 1.00 0.00 N ATOM 0 H ASN A 16 -6.887 0.201 0.417 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.659 -1.120 -0.845 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.111 -0.839 -1.595 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.773 0.851 -1.909 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.993 0.202 -4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.429 1.414 -3.769 1.00 0.00 H new ATOM 239 N ILE A 17 -4.436 2.146 -0.740 1.00 0.00 N ATOM 240 CA ILE A 17 -3.464 3.257 -0.994 1.00 0.00 C ATOM 241 C ILE A 17 -2.460 3.362 0.166 1.00 0.00 C ATOM 242 O ILE A 17 -1.283 3.584 -0.041 1.00 0.00 O ATOM 243 CB ILE A 17 -4.325 4.525 -1.091 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.171 4.473 -2.369 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.424 5.765 -1.132 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.353 5.436 -2.242 1.00 0.00 C ATOM 0 H ILE A 17 -5.292 2.423 -0.258 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.879 3.097 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.977 4.581 -0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.561 4.741 -3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.532 3.458 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.041 6.661 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.822 5.808 -0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.767 5.709 -2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.953 5.398 -3.151 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.968 5.147 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.982 6.450 -2.095 1.00 0.00 H new ATOM 258 N VAL A 18 -2.921 3.206 1.382 1.00 0.00 N ATOM 259 CA VAL A 18 -2.000 3.297 2.558 1.00 0.00 C ATOM 260 C VAL A 18 -1.046 2.096 2.591 1.00 0.00 C ATOM 261 O VAL A 18 0.092 2.214 3.001 1.00 0.00 O ATOM 262 CB VAL A 18 -2.923 3.315 3.786 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.146 2.914 5.044 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.482 4.728 3.972 1.00 0.00 C ATOM 0 H VAL A 18 -3.897 3.019 1.612 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.367 4.183 2.521 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.735 2.605 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.814 2.932 5.905 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.743 1.909 4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.328 3.616 5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.138 4.748 4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.660 5.428 4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.047 5.016 3.085 1.00 0.00 H new ATOM 274 N ASP A 19 -1.496 0.946 2.157 1.00 0.00 N ATOM 275 CA ASP A 19 -0.609 -0.259 2.162 1.00 0.00 C ATOM 276 C ASP A 19 0.191 -0.369 0.850 1.00 0.00 C ATOM 277 O ASP A 19 0.770 -1.397 0.559 1.00 0.00 O ATOM 278 CB ASP A 19 -1.552 -1.456 2.318 1.00 0.00 C ATOM 279 CG ASP A 19 -0.817 -2.596 3.027 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.570 -2.467 4.216 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.510 -3.577 2.371 1.00 0.00 O ATOM 0 H ASP A 19 -2.438 0.788 1.800 1.00 0.00 H new ATOM 0 HA ASP A 19 0.126 -0.208 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.433 -1.166 2.890 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.901 -1.787 1.340 1.00 0.00 H new ATOM 286 N VAL A 20 0.240 0.676 0.059 1.00 0.00 N ATOM 287 CA VAL A 20 1.019 0.610 -1.217 1.00 0.00 C ATOM 288 C VAL A 20 2.143 1.661 -1.227 1.00 0.00 C ATOM 289 O VAL A 20 3.127 1.515 -1.927 1.00 0.00 O ATOM 290 CB VAL A 20 -0.010 0.873 -2.330 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.100 2.372 -2.635 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.410 0.122 -3.597 1.00 0.00 C ATOM 0 H VAL A 20 -0.223 1.567 0.240 1.00 0.00 H new ATOM 0 HA VAL A 20 1.511 -0.353 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.987 0.523 -1.996 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.833 2.539 -3.425 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.406 2.908 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.874 2.736 -2.961 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.318 0.307 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.391 0.471 -3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.455 -0.947 -3.388 1.00 0.00 H new ATOM 385 N LEU A 26 7.531 5.464 3.301 1.00 0.00 N ATOM 386 CA LEU A 26 7.461 5.503 4.804 1.00 0.00 C ATOM 387 C LEU A 26 8.163 6.761 5.354 1.00 0.00 C ATOM 388 O LEU A 26 8.673 6.762 6.459 1.00 0.00 O ATOM 389 CB LEU A 26 8.173 4.228 5.277 1.00 0.00 C ATOM 390 CG LEU A 26 7.491 3.692 6.542 1.00 0.00 C ATOM 391 CD1 LEU A 26 7.166 2.207 6.362 1.00 0.00 C ATOM 392 CD2 LEU A 26 8.428 3.865 7.742 1.00 0.00 C ATOM 0 HA LEU A 26 6.432 5.546 5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.147 3.473 4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.222 4.441 5.481 1.00 0.00 H new ATOM 0 HG LEU A 26 6.569 4.247 6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.682 1.829 7.262 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.498 2.081 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.087 1.652 6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.943 3.484 8.641 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.351 3.312 7.566 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.658 4.922 7.875 1.00 0.00 H new ATOM 404 N SER A 27 8.187 7.830 4.592 1.00 0.00 N ATOM 405 CA SER A 27 8.855 9.089 5.063 1.00 0.00 C ATOM 406 C SER A 27 8.089 9.726 6.239 1.00 0.00 C ATOM 407 O SER A 27 8.687 10.046 7.248 1.00 0.00 O ATOM 408 CB SER A 27 8.858 10.026 3.852 1.00 0.00 C ATOM 409 OG SER A 27 10.105 9.918 3.179 1.00 0.00 O ATOM 0 H SER A 27 7.772 7.886 3.662 1.00 0.00 H new ATOM 0 HA SER A 27 9.862 8.889 5.429 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.043 9.768 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.692 11.054 4.173 1.00 0.00 H new ATOM 0 HG SER A 27 10.110 10.515 2.402 1.00 0.00 H new ATOM 415 N PRO A 28 6.790 9.897 6.083 1.00 0.00 N ATOM 416 CA PRO A 28 5.976 10.508 7.170 1.00 0.00 C ATOM 417 C PRO A 28 5.830 9.546 8.360 1.00 0.00 C ATOM 418 O PRO A 28 5.543 9.958 9.466 1.00 0.00 O ATOM 419 CB PRO A 28 4.626 10.772 6.506 1.00 0.00 C ATOM 420 CG PRO A 28 4.553 9.797 5.377 1.00 0.00 C ATOM 421 CD PRO A 28 5.966 9.552 4.913 1.00 0.00 C ATOM 0 HA PRO A 28 6.428 11.412 7.579 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.805 10.625 7.208 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.557 11.799 6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.087 8.866 5.701 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.944 10.193 4.565 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.113 8.515 4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.216 10.171 4.052 1.00 0.00 H new ATOM 429 N ALA A 29 6.028 8.271 8.137 1.00 0.00 N ATOM 430 CA ALA A 29 5.904 7.281 9.250 1.00 0.00 C ATOM 431 C ALA A 29 7.148 7.320 10.147 1.00 0.00 C ATOM 432 O ALA A 29 7.044 7.296 11.358 1.00 0.00 O ATOM 433 CB ALA A 29 5.782 5.919 8.563 1.00 0.00 C ATOM 0 H ALA A 29 6.271 7.872 7.230 1.00 0.00 H new ATOM 0 HA ALA A 29 5.048 7.494 9.890 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.687 5.138 9.318 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.901 5.913 7.921 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.671 5.735 7.960 1.00 0.00 H new ATOM 439 N ILE A 30 8.323 7.376 9.565 1.00 0.00 N ATOM 440 CA ILE A 30 9.573 7.412 10.391 1.00 0.00 C ATOM 441 C ILE A 30 9.735 8.774 11.087 1.00 0.00 C ATOM 442 O ILE A 30 10.319 8.867 12.150 1.00 0.00 O ATOM 443 CB ILE A 30 10.723 7.143 9.405 1.00 0.00 C ATOM 444 CG1 ILE A 30 12.016 6.877 10.185 1.00 0.00 C ATOM 445 CG2 ILE A 30 10.930 8.349 8.482 1.00 0.00 C ATOM 446 CD1 ILE A 30 12.038 5.424 10.664 1.00 0.00 C ATOM 0 H ILE A 30 8.471 7.398 8.556 1.00 0.00 H new ATOM 0 HA ILE A 30 9.553 6.670 11.190 1.00 0.00 H new ATOM 0 HB ILE A 30 10.468 6.273 8.801 1.00 0.00 H new ATOM 0 HG12 ILE A 30 12.881 7.075 9.552 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.083 7.553 11.038 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.747 8.142 7.791 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.016 8.537 7.918 1.00 0.00 H new ATOM 0 HG23 ILE A 30 11.174 9.227 9.080 1.00 0.00 H new ATOM 0 HD11 ILE A 30 12.958 5.237 11.218 1.00 0.00 H new ATOM 0 HD12 ILE A 30 11.181 5.242 11.312 1.00 0.00 H new ATOM 0 HD13 ILE A 30 11.991 4.756 9.804 1.00 0.00 H new ATOM 458 N THR A 31 9.216 9.823 10.502 1.00 0.00 N ATOM 459 CA THR A 31 9.334 11.175 11.135 1.00 0.00 C ATOM 460 C THR A 31 8.329 11.308 12.287 1.00 0.00 C ATOM 461 O THR A 31 8.611 11.924 13.296 1.00 0.00 O ATOM 462 CB THR A 31 9.022 12.191 10.026 1.00 0.00 C ATOM 463 OG1 THR A 31 7.938 11.721 9.228 1.00 0.00 O ATOM 464 CG2 THR A 31 10.265 12.391 9.152 1.00 0.00 C ATOM 0 H THR A 31 8.715 9.804 9.614 1.00 0.00 H new ATOM 0 HA THR A 31 10.327 11.339 11.553 1.00 0.00 H new ATOM 0 HB THR A 31 8.741 13.143 10.477 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.286 11.340 8.395 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.044 13.112 8.365 1.00 0.00 H new ATOM 0 HG22 THR A 31 11.085 12.764 9.766 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.551 11.440 8.703 1.00 0.00 H new ATOM 472 N LYS A 32 7.163 10.722 12.148 1.00 0.00 N ATOM 473 CA LYS A 32 6.145 10.804 13.242 1.00 0.00 C ATOM 474 C LYS A 32 6.357 9.677 14.270 1.00 0.00 C ATOM 475 O LYS A 32 5.516 9.438 15.116 1.00 0.00 O ATOM 476 CB LYS A 32 4.790 10.646 12.542 1.00 0.00 C ATOM 477 CG LYS A 32 4.433 11.949 11.820 1.00 0.00 C ATOM 478 CD LYS A 32 3.161 11.744 10.994 1.00 0.00 C ATOM 479 CE LYS A 32 2.699 13.091 10.425 1.00 0.00 C ATOM 480 NZ LYS A 32 1.558 12.763 9.521 1.00 0.00 N ATOM 0 H LYS A 32 6.874 10.192 11.326 1.00 0.00 H new ATOM 0 HA LYS A 32 6.215 11.743 13.791 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.831 9.822 11.829 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.019 10.399 13.271 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.283 12.749 12.545 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.254 12.255 11.172 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.350 11.040 10.183 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.377 11.311 11.615 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.389 13.769 11.220 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.503 13.585 9.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.190 13.638 9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.884 12.122 8.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.804 12.300 10.068 1.00 0.00 H new ATOM 494 N TYR A 33 7.474 8.989 14.208 1.00 0.00 N ATOM 495 CA TYR A 33 7.741 7.887 15.184 1.00 0.00 C ATOM 496 C TYR A 33 8.911 8.263 16.109 1.00 0.00 C ATOM 497 O TYR A 33 8.890 7.974 17.291 1.00 0.00 O ATOM 498 CB TYR A 33 8.101 6.674 14.319 1.00 0.00 C ATOM 499 CG TYR A 33 8.424 5.492 15.204 1.00 0.00 C ATOM 500 CD1 TYR A 33 7.389 4.723 15.752 1.00 0.00 C ATOM 501 CD2 TYR A 33 9.757 5.167 15.476 1.00 0.00 C ATOM 502 CE1 TYR A 33 7.690 3.630 16.572 1.00 0.00 C ATOM 503 CE2 TYR A 33 10.058 4.073 16.295 1.00 0.00 C ATOM 504 CZ TYR A 33 9.025 3.304 16.844 1.00 0.00 C ATOM 505 OH TYR A 33 9.321 2.226 17.650 1.00 0.00 O ATOM 0 H TYR A 33 8.212 9.145 13.522 1.00 0.00 H new ATOM 0 HA TYR A 33 6.885 7.688 15.829 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.270 6.428 13.657 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.955 6.909 13.684 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.360 4.974 15.542 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.554 5.761 15.054 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.893 3.037 16.996 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.087 3.822 16.504 1.00 0.00 H new ATOM 0 HH TYR A 33 10.293 2.139 17.735 1.00 0.00 H new ATOM 515 N VAL A 34 9.928 8.902 15.579 1.00 0.00 N ATOM 516 CA VAL A 34 11.097 9.292 16.428 1.00 0.00 C ATOM 517 C VAL A 34 10.921 10.728 16.939 1.00 0.00 C ATOM 518 O VAL A 34 11.304 11.682 16.286 1.00 0.00 O ATOM 519 CB VAL A 34 12.323 9.187 15.510 1.00 0.00 C ATOM 520 CG1 VAL A 34 13.596 9.438 16.323 1.00 0.00 C ATOM 521 CG2 VAL A 34 12.390 7.787 14.889 1.00 0.00 C ATOM 0 H VAL A 34 9.998 9.169 14.597 1.00 0.00 H new ATOM 0 HA VAL A 34 11.199 8.653 17.305 1.00 0.00 H new ATOM 0 HB VAL A 34 12.239 9.932 14.718 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.465 9.363 15.670 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.557 10.435 16.762 1.00 0.00 H new ATOM 0 HG13 VAL A 34 13.673 8.695 17.117 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.262 7.719 14.239 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.468 7.041 15.680 1.00 0.00 H new ATOM 0 HG23 VAL A 34 11.487 7.604 14.306 1.00 0.00 H new