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= -0.24 X(o=-0.24,f=-0.09) USER MOD Single : A 14 HIS : no HD1:sc= -2 K(o=-2,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.25) USER MOD Single : A 16 ASN : amide:sc= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 96:sc= 1.34 USER MOD Single : A 32 LYS NZ :NH3+ -171:sc= 1.29 (180deg=1.16) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -15.644 -1.000 0.183 1.00 0.00 N ATOM 111 CA GLY A 9 -15.620 0.017 -0.907 1.00 0.00 C ATOM 112 C GLY A 9 -14.622 1.110 -0.528 1.00 0.00 C ATOM 113 O GLY A 9 -13.510 1.143 -1.018 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.334 -0.446 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.613 0.443 -1.049 1.00 0.00 H new ATOM 117 N LEU A 10 -15.010 1.994 0.356 1.00 0.00 N ATOM 118 CA LEU A 10 -14.084 3.085 0.793 1.00 0.00 C ATOM 119 C LEU A 10 -13.115 2.552 1.857 1.00 0.00 C ATOM 120 O LEU A 10 -11.962 2.938 1.901 1.00 0.00 O ATOM 121 CB LEU A 10 -14.986 4.173 1.383 1.00 0.00 C ATOM 122 CG LEU A 10 -15.465 5.105 0.266 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.785 5.760 0.676 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.413 6.191 0.021 1.00 0.00 C ATOM 0 H LEU A 10 -15.930 2.008 0.796 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.481 3.468 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.841 3.719 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.441 4.742 2.137 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.614 4.529 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -17.125 6.423 -0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.535 4.989 0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.637 6.336 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.753 6.855 -0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.264 6.766 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.472 5.726 -0.273 1.00 0.00 H new ATOM 136 N LEU A 11 -13.578 1.662 2.709 1.00 0.00 N ATOM 137 CA LEU A 11 -12.690 1.087 3.769 1.00 0.00 C ATOM 138 C LEU A 11 -11.487 0.387 3.125 1.00 0.00 C ATOM 139 O LEU A 11 -10.363 0.531 3.570 1.00 0.00 O ATOM 140 CB LEU A 11 -13.564 0.075 4.520 1.00 0.00 C ATOM 141 CG LEU A 11 -12.788 -0.492 5.714 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.651 -0.405 6.975 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.431 -1.956 5.442 1.00 0.00 C ATOM 0 H LEU A 11 -14.535 1.310 2.713 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.294 1.853 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.480 0.556 4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.860 -0.732 3.850 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.875 0.085 5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.098 -0.809 7.823 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.906 0.637 7.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.565 -0.981 6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.879 -2.360 6.291 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.345 -2.532 5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.815 -2.020 4.545 1.00 0.00 H new ATOM 155 N HIS A 12 -11.717 -0.360 2.073 1.00 0.00 N ATOM 156 CA HIS A 12 -10.590 -1.063 1.385 1.00 0.00 C ATOM 157 C HIS A 12 -9.787 -0.068 0.537 1.00 0.00 C ATOM 158 O HIS A 12 -8.588 -0.201 0.394 1.00 0.00 O ATOM 159 CB HIS A 12 -11.253 -2.119 0.494 1.00 0.00 C ATOM 160 CG HIS A 12 -10.825 -3.495 0.930 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.677 -4.542 0.031 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.515 -4.016 2.163 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.296 -5.626 0.730 1.00 0.00 C ATOM 164 NE2 HIS A 12 -10.182 -5.361 2.034 1.00 0.00 N ATOM 0 H HIS A 12 -12.637 -0.513 1.661 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.894 -1.514 2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.338 -2.029 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.976 -1.955 -0.548 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.528 -3.465 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.105 -6.594 0.290 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.909 -6.006 2.776 1.00 0.00 H new ATOM 172 N LEU A 13 -10.438 0.929 -0.021 1.00 0.00 N ATOM 173 CA LEU A 13 -9.709 1.936 -0.860 1.00 0.00 C ATOM 174 C LEU A 13 -8.583 2.593 -0.052 1.00 0.00 C ATOM 175 O LEU A 13 -7.462 2.698 -0.512 1.00 0.00 O ATOM 176 CB LEU A 13 -10.763 2.981 -1.257 1.00 0.00 C ATOM 177 CG LEU A 13 -10.680 3.270 -2.761 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.273 3.759 -3.121 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.994 1.995 -3.550 1.00 0.00 C ATOM 0 H LEU A 13 -11.442 1.088 0.069 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.247 1.475 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.759 2.618 -1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.605 3.900 -0.693 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.406 4.043 -3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.221 3.962 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.052 4.671 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.544 2.992 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.934 2.204 -4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.273 1.220 -3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.999 1.653 -3.303 1.00 0.00 H new ATOM 191 N HIS A 14 -8.872 3.031 1.152 1.00 0.00 N ATOM 192 CA HIS A 14 -7.815 3.675 1.996 1.00 0.00 C ATOM 193 C HIS A 14 -6.684 2.674 2.267 1.00 0.00 C ATOM 194 O HIS A 14 -5.526 2.960 2.029 1.00 0.00 O ATOM 195 CB HIS A 14 -8.519 4.065 3.303 1.00 0.00 C ATOM 196 CG HIS A 14 -7.503 4.555 4.301 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.003 5.848 4.276 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.882 3.933 5.356 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.122 5.962 5.288 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.012 4.824 5.979 1.00 0.00 N ATOM 0 H HIS A 14 -9.793 2.970 1.586 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.368 4.542 1.510 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.258 4.842 3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.056 3.207 3.708 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.044 2.908 5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.572 6.863 5.513 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.418 4.646 6.789 1.00 0.00 H new ATOM 208 N GLN A 15 -7.015 1.501 2.752 1.00 0.00 N ATOM 209 CA GLN A 15 -5.964 0.474 3.030 1.00 0.00 C ATOM 210 C GLN A 15 -5.212 0.123 1.741 1.00 0.00 C ATOM 211 O GLN A 15 -4.016 -0.087 1.752 1.00 0.00 O ATOM 212 CB GLN A 15 -6.725 -0.746 3.559 1.00 0.00 C ATOM 213 CG GLN A 15 -5.846 -1.509 4.555 1.00 0.00 C ATOM 214 CD GLN A 15 -5.592 -0.640 5.790 1.00 0.00 C ATOM 215 OE1 GLN A 15 -4.473 -0.248 6.050 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.590 -0.319 6.568 1.00 0.00 N ATOM 0 H GLN A 15 -7.969 1.211 2.967 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.221 0.829 3.744 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.649 -0.429 4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.006 -1.399 2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.334 -2.439 4.847 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.899 -1.779 4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.531 -0.647 6.352 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.428 0.260 7.392 1.00 0.00 H new ATOM 225 N ASN A 16 -5.909 0.065 0.632 1.00 0.00 N ATOM 226 CA ASN A 16 -5.247 -0.264 -0.668 1.00 0.00 C ATOM 227 C ASN A 16 -4.203 0.803 -1.030 1.00 0.00 C ATOM 228 O ASN A 16 -3.142 0.490 -1.531 1.00 0.00 O ATOM 229 CB ASN A 16 -6.382 -0.280 -1.697 1.00 0.00 C ATOM 230 CG ASN A 16 -5.850 -0.766 -3.047 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.865 -1.947 -3.329 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.374 0.101 -3.899 1.00 0.00 N ATOM 0 H ASN A 16 -6.913 0.232 0.572 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.717 -1.216 -0.628 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.185 -0.933 -1.356 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.805 0.719 -1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.015 -0.214 -4.800 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.361 1.093 -3.663 1.00 0.00 H new ATOM 239 N ILE A 17 -4.493 2.058 -0.783 1.00 0.00 N ATOM 240 CA ILE A 17 -3.511 3.140 -1.118 1.00 0.00 C ATOM 241 C ILE A 17 -2.450 3.258 -0.012 1.00 0.00 C ATOM 242 O ILE A 17 -1.276 3.419 -0.287 1.00 0.00 O ATOM 243 CB ILE A 17 -4.343 4.428 -1.215 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.233 4.371 -2.463 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.412 5.642 -1.313 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.312 5.451 -2.374 1.00 0.00 C ATOM 0 H ILE A 17 -5.366 2.380 -0.365 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.977 2.936 -2.046 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.965 4.519 -0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.630 4.518 -3.359 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.695 3.387 -2.548 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.007 6.552 -1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.779 5.688 -0.427 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.786 5.550 -2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.943 5.409 -3.262 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.922 5.283 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.841 6.432 -2.310 1.00 0.00 H new ATOM 258 N VAL A 18 -2.855 3.180 1.231 1.00 0.00 N ATOM 259 CA VAL A 18 -1.876 3.289 2.359 1.00 0.00 C ATOM 260 C VAL A 18 -0.905 2.102 2.342 1.00 0.00 C ATOM 261 O VAL A 18 0.291 2.267 2.496 1.00 0.00 O ATOM 262 CB VAL A 18 -2.731 3.280 3.635 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.834 3.194 4.871 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.556 4.567 3.705 1.00 0.00 C ATOM 0 H VAL A 18 -3.825 3.045 1.515 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.266 4.190 2.289 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.393 2.414 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.452 3.188 5.769 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.245 2.278 4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.165 4.054 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.163 4.561 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.887 5.427 3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.206 4.630 2.833 1.00 0.00 H new ATOM 274 N ASP A 19 -1.417 0.913 2.152 1.00 0.00 N ATOM 275 CA ASP A 19 -0.540 -0.302 2.120 1.00 0.00 C ATOM 276 C ASP A 19 0.411 -0.278 0.911 1.00 0.00 C ATOM 277 O ASP A 19 1.383 -1.005 0.872 1.00 0.00 O ATOM 278 CB ASP A 19 -1.507 -1.486 2.016 1.00 0.00 C ATOM 279 CG ASP A 19 -0.746 -2.797 2.214 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.599 -3.206 3.354 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.324 -3.368 1.222 1.00 0.00 O ATOM 0 H ASP A 19 -2.411 0.728 2.017 1.00 0.00 H new ATOM 0 HA ASP A 19 0.095 -0.359 3.004 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.291 -1.393 2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.996 -1.483 1.042 1.00 0.00 H new ATOM 286 N VAL A 20 0.153 0.548 -0.072 1.00 0.00 N ATOM 287 CA VAL A 20 1.064 0.603 -1.255 1.00 0.00 C ATOM 288 C VAL A 20 1.964 1.840 -1.162 1.00 0.00 C ATOM 289 O VAL A 20 3.131 1.796 -1.503 1.00 0.00 O ATOM 290 CB VAL A 20 0.144 0.679 -2.479 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.990 0.820 -3.747 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.689 -0.603 -2.573 1.00 0.00 C ATOM 0 H VAL A 20 -0.644 1.183 -0.106 1.00 0.00 H new ATOM 0 HA VAL A 20 1.722 -0.264 -1.312 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.516 1.541 -2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.335 0.874 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.588 1.729 -3.686 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.650 -0.043 -3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.343 -0.549 -3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.025 -1.462 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.292 -0.712 -1.672 1.00 0.00 H new ATOM 385 N LEU A 26 11.773 3.569 0.091 1.00 0.00 N ATOM 386 CA LEU A 26 13.079 2.828 0.028 1.00 0.00 C ATOM 387 C LEU A 26 14.088 3.560 -0.872 1.00 0.00 C ATOM 388 O LEU A 26 14.794 2.947 -1.654 1.00 0.00 O ATOM 389 CB LEU A 26 12.734 1.453 -0.557 1.00 0.00 C ATOM 390 CG LEU A 26 12.210 0.535 0.550 1.00 0.00 C ATOM 391 CD1 LEU A 26 11.312 -0.541 -0.063 1.00 0.00 C ATOM 392 CD2 LEU A 26 13.390 -0.133 1.261 1.00 0.00 C ATOM 0 HA LEU A 26 13.544 2.751 1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.983 1.559 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.617 1.012 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 26 11.638 1.123 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.938 -1.195 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.472 -0.068 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.885 -1.128 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.017 -0.787 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.962 -0.720 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.032 0.632 1.698 1.00 0.00 H new ATOM 404 N SER A 27 14.161 4.866 -0.768 1.00 0.00 N ATOM 405 CA SER A 27 15.121 5.637 -1.619 1.00 0.00 C ATOM 406 C SER A 27 16.565 5.171 -1.364 1.00 0.00 C ATOM 407 O SER A 27 17.241 4.766 -2.290 1.00 0.00 O ATOM 408 CB SER A 27 14.935 7.105 -1.225 1.00 0.00 C ATOM 409 OG SER A 27 13.913 7.680 -2.030 1.00 0.00 O ATOM 0 H SER A 27 13.598 5.430 -0.131 1.00 0.00 H new ATOM 0 HA SER A 27 14.933 5.486 -2.682 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.669 7.180 -0.171 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.869 7.651 -1.358 1.00 0.00 H new ATOM 0 HG SER A 27 13.789 8.619 -1.780 1.00 0.00 H new ATOM 415 N PRO A 28 16.998 5.226 -0.118 1.00 0.00 N ATOM 416 CA PRO A 28 18.374 4.782 0.222 1.00 0.00 C ATOM 417 C PRO A 28 18.430 3.249 0.340 1.00 0.00 C ATOM 418 O PRO A 28 18.868 2.707 1.340 1.00 0.00 O ATOM 419 CB PRO A 28 18.636 5.442 1.573 1.00 0.00 C ATOM 420 CG PRO A 28 17.285 5.656 2.184 1.00 0.00 C ATOM 421 CD PRO A 28 16.270 5.701 1.067 1.00 0.00 C ATOM 0 HA PRO A 28 19.113 5.055 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 28 19.257 4.807 2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 28 19.166 6.387 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 28 17.050 4.851 2.880 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.267 6.585 2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 28 15.412 5.065 1.286 1.00 0.00 H new ATOM 0 HD3 PRO A 28 15.889 6.711 0.919 1.00 0.00 H new ATOM 429 N ALA A 29 17.989 2.549 -0.676 1.00 0.00 N ATOM 430 CA ALA A 29 18.009 1.055 -0.638 1.00 0.00 C ATOM 431 C ALA A 29 18.042 0.494 -2.064 1.00 0.00 C ATOM 432 O ALA A 29 18.905 -0.291 -2.409 1.00 0.00 O ATOM 433 CB ALA A 29 16.711 0.655 0.069 1.00 0.00 C ATOM 0 H ALA A 29 17.614 2.952 -1.535 1.00 0.00 H new ATOM 0 HA ALA A 29 18.886 0.666 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.653 -0.431 0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.697 1.081 1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.858 1.030 -0.497 1.00 0.00 H new ATOM 439 N ILE A 30 17.109 0.893 -2.895 1.00 0.00 N ATOM 440 CA ILE A 30 17.082 0.386 -4.306 1.00 0.00 C ATOM 441 C ILE A 30 18.107 1.139 -5.166 1.00 0.00 C ATOM 442 O ILE A 30 18.675 0.586 -6.091 1.00 0.00 O ATOM 443 CB ILE A 30 15.656 0.655 -4.803 1.00 0.00 C ATOM 444 CG1 ILE A 30 14.657 -0.153 -3.966 1.00 0.00 C ATOM 445 CG2 ILE A 30 15.535 0.240 -6.274 1.00 0.00 C ATOM 446 CD1 ILE A 30 13.380 0.665 -3.763 1.00 0.00 C ATOM 0 H ILE A 30 16.364 1.548 -2.658 1.00 0.00 H new ATOM 0 HA ILE A 30 17.339 -0.672 -4.366 1.00 0.00 H new ATOM 0 HB ILE A 30 15.438 1.719 -4.705 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.424 -1.093 -4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.096 -0.406 -3.001 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.521 0.432 -6.624 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.241 0.815 -6.873 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.757 -0.823 -6.372 1.00 0.00 H new ATOM 0 HD11 ILE A 30 12.670 0.090 -3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 30 13.621 1.593 -3.244 1.00 0.00 H new ATOM 0 HD13 ILE A 30 12.938 0.896 -4.732 1.00 0.00 H new ATOM 458 N THR A 31 18.345 2.392 -4.866 1.00 0.00 N ATOM 459 CA THR A 31 19.334 3.189 -5.661 1.00 0.00 C ATOM 460 C THR A 31 20.729 2.558 -5.563 1.00 0.00 C ATOM 461 O THR A 31 21.464 2.513 -6.532 1.00 0.00 O ATOM 462 CB THR A 31 19.329 4.590 -5.031 1.00 0.00 C ATOM 463 OG1 THR A 31 17.988 5.037 -4.872 1.00 0.00 O ATOM 464 CG2 THR A 31 20.086 5.564 -5.938 1.00 0.00 C ATOM 0 H THR A 31 17.897 2.900 -4.103 1.00 0.00 H new ATOM 0 HA THR A 31 19.075 3.222 -6.719 1.00 0.00 H new ATOM 0 HB THR A 31 19.816 4.548 -4.057 1.00 0.00 H new ATOM 0 HG1 THR A 31 17.686 4.848 -3.959 1.00 0.00 H new ATOM 0 HG21 THR A 31 20.081 6.557 -5.489 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.115 5.225 -6.058 1.00 0.00 H new ATOM 0 HG23 THR A 31 19.601 5.604 -6.914 1.00 0.00 H new ATOM 472 N LYS A 32 21.091 2.060 -4.406 1.00 0.00 N ATOM 473 CA LYS A 32 22.434 1.418 -4.247 1.00 0.00 C ATOM 474 C LYS A 32 22.340 -0.101 -4.483 1.00 0.00 C ATOM 475 O LYS A 32 23.215 -0.850 -4.091 1.00 0.00 O ATOM 476 CB LYS A 32 22.861 1.727 -2.805 1.00 0.00 C ATOM 477 CG LYS A 32 21.990 0.945 -1.813 1.00 0.00 C ATOM 478 CD LYS A 32 21.675 1.824 -0.598 1.00 0.00 C ATOM 479 CE LYS A 32 21.783 0.989 0.682 1.00 0.00 C ATOM 480 NZ LYS A 32 21.466 1.934 1.794 1.00 0.00 N ATOM 0 H LYS A 32 20.515 2.070 -3.564 1.00 0.00 H new ATOM 0 HA LYS A 32 23.157 1.797 -4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 32 23.909 1.464 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.772 2.796 -2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.065 0.630 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.507 0.040 -1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 32 22.367 2.665 -0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 32 20.672 2.241 -0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.085 0.152 0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.782 0.569 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.668 1.477 2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 22.049 2.790 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.460 2.194 1.752 1.00 0.00 H new ATOM 494 N TYR A 33 21.287 -0.558 -5.122 1.00 0.00 N ATOM 495 CA TYR A 33 21.137 -2.020 -5.388 1.00 0.00 C ATOM 496 C TYR A 33 21.222 -2.289 -6.895 1.00 0.00 C ATOM 497 O TYR A 33 21.966 -3.141 -7.337 1.00 0.00 O ATOM 498 CB TYR A 33 19.750 -2.386 -4.851 1.00 0.00 C ATOM 499 CG TYR A 33 19.872 -3.529 -3.873 1.00 0.00 C ATOM 500 CD1 TYR A 33 20.161 -3.272 -2.527 1.00 0.00 C ATOM 501 CD2 TYR A 33 19.696 -4.847 -4.311 1.00 0.00 C ATOM 502 CE1 TYR A 33 20.275 -4.333 -1.620 1.00 0.00 C ATOM 503 CE2 TYR A 33 19.810 -5.907 -3.405 1.00 0.00 C ATOM 504 CZ TYR A 33 20.099 -5.650 -2.059 1.00 0.00 C ATOM 505 OH TYR A 33 20.211 -6.695 -1.166 1.00 0.00 O ATOM 0 H TYR A 33 20.525 0.023 -5.470 1.00 0.00 H new ATOM 0 HA TYR A 33 21.921 -2.610 -4.913 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.298 -1.523 -4.362 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.093 -2.667 -5.674 1.00 0.00 H new ATOM 0 HD1 TYR A 33 20.296 -2.255 -2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.472 -5.046 -5.349 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.499 -4.135 -0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.675 -6.924 -3.744 1.00 0.00 H new ATOM 0 HH TYR A 33 20.059 -7.543 -1.634 1.00 0.00 H new ATOM 515 N VAL A 34 20.469 -1.563 -7.683 1.00 0.00 N ATOM 516 CA VAL A 34 20.508 -1.770 -9.165 1.00 0.00 C ATOM 517 C VAL A 34 21.657 -0.956 -9.776 1.00 0.00 C ATOM 518 O VAL A 34 22.509 -1.491 -10.458 1.00 0.00 O ATOM 519 CB VAL A 34 19.152 -1.270 -9.681 1.00 0.00 C ATOM 520 CG1 VAL A 34 19.138 -1.296 -11.214 1.00 0.00 C ATOM 521 CG2 VAL A 34 18.036 -2.178 -9.152 1.00 0.00 C ATOM 0 H VAL A 34 19.829 -0.836 -7.365 1.00 0.00 H new ATOM 0 HA VAL A 34 20.677 -2.813 -9.433 1.00 0.00 H new ATOM 0 HB VAL A 34 18.992 -0.249 -9.333 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.173 -0.940 -11.575 1.00 0.00 H new ATOM 0 HG12 VAL A 34 19.929 -0.651 -11.596 1.00 0.00 H new ATOM 0 HG13 VAL A 34 19.302 -2.316 -11.562 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.073 -1.822 -9.519 1.00 0.00 H new ATOM 0 HG22 VAL A 34 18.202 -3.198 -9.498 1.00 0.00 H new ATOM 0 HG23 VAL A 34 18.038 -2.160 -8.062 1.00 0.00 H new