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= -1.85 K(o=-1.8,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.22) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 140:sc= -0.889 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 -16.290 -0.171 0.416 1.00 0.00 N ATOM 111 CA GLY A 9 -15.621 0.464 -0.757 1.00 0.00 C ATOM 112 C GLY A 9 -14.430 1.290 -0.272 1.00 0.00 C ATOM 113 O GLY A 9 -13.296 0.855 -0.346 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.287 -0.301 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.326 1.100 -1.292 1.00 0.00 H new ATOM 117 N LEU A 10 -14.680 2.475 0.232 1.00 0.00 N ATOM 118 CA LEU A 10 -13.561 3.336 0.733 1.00 0.00 C ATOM 119 C LEU A 10 -12.815 2.629 1.874 1.00 0.00 C ATOM 120 O LEU A 10 -11.614 2.758 2.005 1.00 0.00 O ATOM 121 CB LEU A 10 -14.231 4.618 1.241 1.00 0.00 C ATOM 122 CG LEU A 10 -13.353 5.827 0.901 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.229 7.073 0.760 1.00 0.00 C ATOM 124 CD2 LEU A 10 -12.331 6.049 2.020 1.00 0.00 C ATOM 0 H LEU A 10 -15.611 2.883 0.318 1.00 0.00 H new ATOM 0 HA LEU A 10 -12.827 3.545 -0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.215 4.731 0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.383 4.558 2.319 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.831 5.641 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.603 7.932 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.956 6.918 -0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.752 7.258 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.707 6.909 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.854 6.233 2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.704 5.163 2.121 1.00 0.00 H new ATOM 136 N LEU A 11 -13.519 1.879 2.690 1.00 0.00 N ATOM 137 CA LEU A 11 -12.853 1.151 3.819 1.00 0.00 C ATOM 138 C LEU A 11 -11.734 0.250 3.280 1.00 0.00 C ATOM 139 O LEU A 11 -10.639 0.222 3.811 1.00 0.00 O ATOM 140 CB LEU A 11 -13.964 0.309 4.458 1.00 0.00 C ATOM 141 CG LEU A 11 -13.537 -0.137 5.860 1.00 0.00 C ATOM 142 CD1 LEU A 11 -14.781 -0.367 6.721 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.739 -1.441 5.764 1.00 0.00 C ATOM 0 H LEU A 11 -14.527 1.739 2.623 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.394 1.831 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.885 0.889 4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -14.175 -0.562 3.838 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.916 0.636 6.312 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.479 -0.684 7.719 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.351 0.559 6.792 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.400 -1.140 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.436 -1.757 6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.359 -2.215 5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.853 -1.281 5.150 1.00 0.00 H new ATOM 155 N HIS A 12 -12.000 -0.478 2.222 1.00 0.00 N ATOM 156 CA HIS A 12 -10.952 -1.371 1.637 1.00 0.00 C ATOM 157 C HIS A 12 -10.015 -0.559 0.734 1.00 0.00 C ATOM 158 O HIS A 12 -8.811 -0.731 0.767 1.00 0.00 O ATOM 159 CB HIS A 12 -11.720 -2.414 0.817 1.00 0.00 C ATOM 160 CG HIS A 12 -12.248 -3.486 1.731 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.646 -4.731 1.839 1.00 0.00 N ATOM 162 CD2 HIS A 12 -13.324 -3.516 2.584 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.356 -5.450 2.729 1.00 0.00 C ATOM 164 NE2 HIS A 12 -13.390 -4.755 3.213 1.00 0.00 N ATOM 0 H HIS A 12 -12.898 -0.492 1.739 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.334 -1.838 2.404 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.543 -1.938 0.284 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.065 -2.854 0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.015 -2.701 2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.119 -6.464 3.016 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -14.080 -5.066 3.897 1.00 0.00 H new ATOM 172 N LEU A 13 -10.563 0.327 -0.066 1.00 0.00 N ATOM 173 CA LEU A 13 -9.712 1.162 -0.975 1.00 0.00 C ATOM 174 C LEU A 13 -8.674 1.950 -0.165 1.00 0.00 C ATOM 175 O LEU A 13 -7.548 2.117 -0.592 1.00 0.00 O ATOM 176 CB LEU A 13 -10.686 2.114 -1.677 1.00 0.00 C ATOM 177 CG LEU A 13 -10.034 2.671 -2.947 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.200 1.670 -4.093 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.705 3.993 -3.325 1.00 0.00 C ATOM 0 H LEU A 13 -11.565 0.508 -0.128 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.156 0.553 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.607 1.588 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.959 2.930 -1.008 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.972 2.838 -2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.735 2.069 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.722 0.728 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.261 1.500 -4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.242 4.391 -4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.767 3.824 -3.505 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.585 4.708 -2.511 1.00 0.00 H new ATOM 191 N HIS A 14 -9.042 2.426 1.003 1.00 0.00 N ATOM 192 CA HIS A 14 -8.071 3.193 1.850 1.00 0.00 C ATOM 193 C HIS A 14 -6.826 2.335 2.121 1.00 0.00 C ATOM 194 O HIS A 14 -5.709 2.789 1.968 1.00 0.00 O ATOM 195 CB HIS A 14 -8.832 3.498 3.154 1.00 0.00 C ATOM 196 CG HIS A 14 -7.870 3.614 4.311 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.819 2.667 5.323 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.919 4.553 4.629 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.868 3.055 6.193 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.288 4.198 5.817 1.00 0.00 N ATOM 0 H HIS A 14 -9.973 2.316 1.406 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.724 4.108 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.394 4.426 3.046 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.556 2.708 3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.695 5.434 4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.606 2.508 7.087 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.543 4.702 6.298 1.00 0.00 H new ATOM 208 N GLN A 15 -7.018 1.097 2.510 1.00 0.00 N ATOM 209 CA GLN A 15 -5.852 0.198 2.785 1.00 0.00 C ATOM 210 C GLN A 15 -4.984 0.047 1.528 1.00 0.00 C ATOM 211 O GLN A 15 -3.776 -0.050 1.612 1.00 0.00 O ATOM 212 CB GLN A 15 -6.465 -1.150 3.183 1.00 0.00 C ATOM 213 CG GLN A 15 -5.673 -1.753 4.348 1.00 0.00 C ATOM 214 CD GLN A 15 -5.795 -0.852 5.581 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.886 -0.567 6.035 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.713 -0.384 6.145 1.00 0.00 N ATOM 0 H GLN A 15 -7.934 0.670 2.649 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.206 0.596 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.508 -1.016 3.470 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.454 -1.831 2.332 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.048 -2.751 4.577 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.625 -1.863 4.069 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.796 -0.622 5.766 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.785 0.219 6.964 1.00 0.00 H new ATOM 225 N ASN A 16 -5.592 0.036 0.367 1.00 0.00 N ATOM 226 CA ASN A 16 -4.804 -0.098 -0.898 1.00 0.00 C ATOM 227 C ASN A 16 -3.990 1.179 -1.160 1.00 0.00 C ATOM 228 O ASN A 16 -2.888 1.125 -1.670 1.00 0.00 O ATOM 229 CB ASN A 16 -5.849 -0.308 -1.999 1.00 0.00 C ATOM 230 CG ASN A 16 -5.150 -0.470 -3.352 1.00 0.00 C ATOM 231 OD1 ASN A 16 -4.658 -1.534 -3.670 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.085 0.548 -4.168 1.00 0.00 N ATOM 0 H ASN A 16 -6.601 0.114 0.241 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.091 -0.921 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.448 -1.192 -1.781 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.532 0.541 -2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.621 0.449 -5.071 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.498 1.442 -3.902 1.00 0.00 H new ATOM 239 N ILE A 17 -4.525 2.327 -0.815 1.00 0.00 N ATOM 240 CA ILE A 17 -3.782 3.610 -1.043 1.00 0.00 C ATOM 241 C ILE A 17 -2.775 3.870 0.092 1.00 0.00 C ATOM 242 O ILE A 17 -1.883 4.686 -0.041 1.00 0.00 O ATOM 243 CB ILE A 17 -4.864 4.698 -1.066 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.794 4.475 -2.267 1.00 0.00 C ATOM 245 CG2 ILE A 17 -4.211 6.079 -1.186 1.00 0.00 C ATOM 246 CD1 ILE A 17 -7.170 5.071 -1.965 1.00 0.00 C ATOM 0 H ILE A 17 -5.444 2.432 -0.385 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.205 3.586 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.439 4.647 -0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.372 4.940 -3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.886 3.409 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.984 6.847 -1.202 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.552 6.245 -0.334 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.632 6.129 -2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.830 4.913 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.591 4.586 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.070 6.140 -1.777 1.00 0.00 H new ATOM 258 N VAL A 18 -2.909 3.187 1.203 1.00 0.00 N ATOM 259 CA VAL A 18 -1.960 3.395 2.338 1.00 0.00 C ATOM 260 C VAL A 18 -0.900 2.292 2.336 1.00 0.00 C ATOM 261 O VAL A 18 0.286 2.562 2.371 1.00 0.00 O ATOM 262 CB VAL A 18 -2.831 3.337 3.601 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.947 3.342 4.850 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.756 4.557 3.637 1.00 0.00 C ATOM 0 H VAL A 18 -3.637 2.493 1.372 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.423 4.341 2.273 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.422 2.421 3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.575 3.301 5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.286 2.475 4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.350 4.254 4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.375 4.518 4.533 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.157 5.468 3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.395 4.555 2.754 1.00 0.00 H new ATOM 274 N ASP A 19 -1.320 1.054 2.276 1.00 0.00 N ATOM 275 CA ASP A 19 -0.340 -0.078 2.256 1.00 0.00 C ATOM 276 C ASP A 19 0.564 0.011 1.016 1.00 0.00 C ATOM 277 O ASP A 19 1.644 -0.537 0.999 1.00 0.00 O ATOM 278 CB ASP A 19 -1.185 -1.357 2.215 1.00 0.00 C ATOM 279 CG ASP A 19 -0.314 -2.580 2.544 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.664 -2.426 3.262 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.647 -3.657 2.077 1.00 0.00 O ATOM 0 H ASP A 19 -2.301 0.776 2.240 1.00 0.00 H new ATOM 0 HA ASP A 19 0.315 -0.057 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.005 -1.283 2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.632 -1.475 1.228 1.00 0.00 H new ATOM 286 N VAL A 20 0.133 0.702 -0.015 1.00 0.00 N ATOM 287 CA VAL A 20 0.976 0.833 -1.249 1.00 0.00 C ATOM 288 C VAL A 20 2.387 1.341 -0.900 1.00 0.00 C ATOM 289 O VAL A 20 3.355 1.006 -1.555 1.00 0.00 O ATOM 290 CB VAL A 20 0.239 1.850 -2.136 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.105 3.189 -1.405 1.00 0.00 C ATOM 292 CG2 VAL A 20 1.028 2.067 -3.427 1.00 0.00 C ATOM 0 H VAL A 20 -0.767 1.181 -0.055 1.00 0.00 H new ATOM 0 HA VAL A 20 1.108 -0.126 -1.750 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.754 1.462 -2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.418 3.901 -2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.458 3.045 -0.483 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.096 3.575 -1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.506 2.788 -4.056 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.021 2.447 -3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.121 1.121 -3.960 1.00 0.00 H new ATOM 385 N LEU A 26 9.254 -3.230 -0.304 1.00 0.00 N ATOM 386 CA LEU A 26 10.229 -4.369 -0.339 1.00 0.00 C ATOM 387 C LEU A 26 10.932 -4.541 1.018 1.00 0.00 C ATOM 388 O LEU A 26 12.141 -4.669 1.090 1.00 0.00 O ATOM 389 CB LEU A 26 11.239 -4.003 -1.435 1.00 0.00 C ATOM 390 CG LEU A 26 10.723 -4.482 -2.796 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.741 -3.458 -3.368 1.00 0.00 C ATOM 392 CD2 LEU A 26 11.903 -4.644 -3.758 1.00 0.00 C ATOM 0 HA LEU A 26 9.731 -5.317 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.395 -2.924 -1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.205 -4.461 -1.220 1.00 0.00 H new ATOM 0 HG LEU A 26 10.215 -5.438 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.377 -3.804 -4.336 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.900 -3.340 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.245 -2.500 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.538 -4.985 -4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.409 -3.686 -3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.603 -5.377 -3.356 1.00 0.00 H new ATOM 404 N SER A 27 10.179 -4.562 2.094 1.00 0.00 N ATOM 405 CA SER A 27 10.798 -4.744 3.447 1.00 0.00 C ATOM 406 C SER A 27 9.724 -5.127 4.489 1.00 0.00 C ATOM 407 O SER A 27 9.763 -6.222 5.017 1.00 0.00 O ATOM 408 CB SER A 27 11.469 -3.404 3.782 1.00 0.00 C ATOM 409 OG SER A 27 11.651 -3.299 5.191 1.00 0.00 O ATOM 0 H SER A 27 9.164 -4.461 2.093 1.00 0.00 H new ATOM 0 HA SER A 27 11.527 -5.554 3.458 1.00 0.00 H new ATOM 0 HB2 SER A 27 12.431 -3.331 3.275 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.855 -2.578 3.422 1.00 0.00 H new ATOM 0 HG SER A 27 12.081 -2.444 5.403 1.00 0.00 H new ATOM 415 N PRO A 28 8.794 -4.225 4.757 1.00 0.00 N ATOM 416 CA PRO A 28 7.721 -4.519 5.749 1.00 0.00 C ATOM 417 C PRO A 28 6.702 -5.521 5.182 1.00 0.00 C ATOM 418 O PRO A 28 5.983 -6.169 5.920 1.00 0.00 O ATOM 419 CB PRO A 28 7.069 -3.159 5.991 1.00 0.00 C ATOM 420 CG PRO A 28 7.350 -2.368 4.754 1.00 0.00 C ATOM 421 CD PRO A 28 8.649 -2.876 4.184 1.00 0.00 C ATOM 0 HA PRO A 28 8.106 -4.973 6.662 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.997 -3.260 6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.486 -2.673 6.873 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.542 -2.484 4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.421 -1.305 4.985 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.620 -2.907 3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.484 -2.233 4.463 1.00 0.00 H new ATOM 429 N ALA A 29 6.640 -5.651 3.882 1.00 0.00 N ATOM 430 CA ALA A 29 5.675 -6.608 3.261 1.00 0.00 C ATOM 431 C ALA A 29 6.153 -8.052 3.468 1.00 0.00 C ATOM 432 O ALA A 29 5.383 -8.918 3.824 1.00 0.00 O ATOM 433 CB ALA A 29 5.658 -6.253 1.771 1.00 0.00 C ATOM 0 H ALA A 29 7.219 -5.133 3.221 1.00 0.00 H new ATOM 0 HA ALA A 29 4.682 -6.536 3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.969 -6.916 1.247 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.333 -5.220 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.660 -6.370 1.358 1.00 0.00 H new ATOM 439 N ILE A 30 7.421 -8.312 3.247 1.00 0.00 N ATOM 440 CA ILE A 30 7.952 -9.702 3.430 1.00 0.00 C ATOM 441 C ILE A 30 7.932 -10.096 4.914 1.00 0.00 C ATOM 442 O ILE A 30 7.667 -11.234 5.256 1.00 0.00 O ATOM 443 CB ILE A 30 9.392 -9.662 2.893 1.00 0.00 C ATOM 444 CG1 ILE A 30 9.376 -9.284 1.407 1.00 0.00 C ATOM 445 CG2 ILE A 30 10.044 -11.038 3.055 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.219 -8.026 1.187 1.00 0.00 C ATOM 0 H ILE A 30 8.111 -7.622 2.948 1.00 0.00 H new ATOM 0 HA ILE A 30 7.348 -10.441 2.905 1.00 0.00 H new ATOM 0 HB ILE A 30 9.961 -8.921 3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 30 9.768 -10.106 0.808 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.352 -9.110 1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.064 -11.004 2.673 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.060 -11.311 4.110 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.472 -11.780 2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.206 -7.760 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.807 -7.205 1.773 1.00 0.00 H new ATOM 0 HD13 ILE A 30 11.245 -8.216 1.501 1.00 0.00 H new ATOM 458 N THR A 31 8.202 -9.164 5.792 1.00 0.00 N ATOM 459 CA THR A 31 8.193 -9.480 7.257 1.00 0.00 C ATOM 460 C THR A 31 6.754 -9.701 7.746 1.00 0.00 C ATOM 461 O THR A 31 6.512 -10.488 8.641 1.00 0.00 O ATOM 462 CB THR A 31 8.818 -8.259 7.951 1.00 0.00 C ATOM 463 OG1 THR A 31 8.215 -7.067 7.463 1.00 0.00 O ATOM 464 CG2 THR A 31 10.323 -8.222 7.671 1.00 0.00 C ATOM 0 H THR A 31 8.429 -8.197 5.560 1.00 0.00 H new ATOM 0 HA THR A 31 8.748 -10.392 7.477 1.00 0.00 H new ATOM 0 HB THR A 31 8.651 -8.334 9.025 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.078 -6.442 8.205 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.764 -7.355 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.787 -9.132 8.053 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.492 -8.153 6.596 1.00 0.00 H new ATOM 472 N LYS A 32 5.799 -9.016 7.160 1.00 0.00 N ATOM 473 CA LYS A 32 4.375 -9.190 7.587 1.00 0.00 C ATOM 474 C LYS A 32 3.689 -10.301 6.767 1.00 0.00 C ATOM 475 O LYS A 32 2.476 -10.382 6.720 1.00 0.00 O ATOM 476 CB LYS A 32 3.712 -7.834 7.316 1.00 0.00 C ATOM 477 CG LYS A 32 2.500 -7.660 8.237 1.00 0.00 C ATOM 478 CD LYS A 32 1.264 -7.313 7.400 1.00 0.00 C ATOM 479 CE LYS A 32 0.012 -7.886 8.074 1.00 0.00 C ATOM 480 NZ LYS A 32 -1.130 -7.111 7.506 1.00 0.00 N ATOM 0 H LYS A 32 5.945 -8.345 6.406 1.00 0.00 H new ATOM 0 HA LYS A 32 4.297 -9.485 8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.427 -7.029 7.483 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.401 -7.772 6.273 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.324 -8.576 8.801 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.693 -6.871 8.964 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.172 -6.232 7.298 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.367 -7.720 6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.094 -8.951 7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.063 -7.775 9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.021 -7.450 7.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.007 -6.102 7.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.159 -7.241 6.475 1.00 0.00 H new ATOM 494 N TYR A 33 4.455 -11.158 6.132 1.00 0.00 N ATOM 495 CA TYR A 33 3.849 -12.264 5.326 1.00 0.00 C ATOM 496 C TYR A 33 4.132 -13.612 6.000 1.00 0.00 C ATOM 497 O TYR A 33 3.236 -14.405 6.222 1.00 0.00 O ATOM 498 CB TYR A 33 4.541 -12.188 3.960 1.00 0.00 C ATOM 499 CG TYR A 33 3.656 -11.473 2.959 1.00 0.00 C ATOM 500 CD1 TYR A 33 2.982 -10.299 3.322 1.00 0.00 C ATOM 501 CD2 TYR A 33 3.521 -11.982 1.662 1.00 0.00 C ATOM 502 CE1 TYR A 33 2.175 -9.638 2.389 1.00 0.00 C ATOM 503 CE2 TYR A 33 2.714 -11.321 0.729 1.00 0.00 C ATOM 504 CZ TYR A 33 2.042 -10.149 1.092 1.00 0.00 C ATOM 505 OH TYR A 33 1.250 -9.495 0.170 1.00 0.00 O ATOM 0 H TYR A 33 5.475 -11.138 6.138 1.00 0.00 H new ATOM 0 HA TYR A 33 2.767 -12.170 5.235 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.491 -11.663 4.055 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.767 -13.193 3.603 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.085 -9.904 4.322 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.040 -12.886 1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.655 -8.734 2.669 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.610 -11.716 -0.271 1.00 0.00 H new ATOM 0 HH TYR A 33 1.268 -9.982 -0.680 1.00 0.00 H new ATOM 515 N VAL A 34 5.375 -13.873 6.331 1.00 0.00 N ATOM 516 CA VAL A 34 5.725 -15.166 6.996 1.00 0.00 C ATOM 517 C VAL A 34 5.428 -15.076 8.499 1.00 0.00 C ATOM 518 O VAL A 34 6.311 -14.864 9.310 1.00 0.00 O ATOM 519 CB VAL A 34 7.226 -15.364 6.745 1.00 0.00 C ATOM 520 CG1 VAL A 34 7.671 -16.713 7.314 1.00 0.00 C ATOM 521 CG2 VAL A 34 7.508 -15.335 5.238 1.00 0.00 C ATOM 0 H VAL A 34 6.162 -13.245 6.168 1.00 0.00 H new ATOM 0 HA VAL A 34 5.145 -16.002 6.605 1.00 0.00 H new ATOM 0 HB VAL A 34 7.777 -14.561 7.235 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.737 -16.850 7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.478 -16.737 8.387 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.115 -17.514 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.575 -15.476 5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.952 -16.135 4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.198 -14.374 4.828 1.00 0.00 H new