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= -0.125 X(o=-0.13,f=-0.022) USER MOD Single : A 14 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-3.7!) USER MOD Single : A 15 GLN : amide:sc= 0.78 K(o=0.78,f=-0.018) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 53:sc= 1.07 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00441) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.043 -0.486 0.556 1.00 0.00 N ATOM 111 CA GLY A 9 -16.022 0.481 -0.581 1.00 0.00 C ATOM 112 C GLY A 9 -14.854 1.450 -0.398 1.00 0.00 C ATOM 113 O GLY A 9 -13.849 1.353 -1.074 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.922 -0.053 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.962 1.031 -0.624 1.00 0.00 H new ATOM 117 N LEU A 10 -14.976 2.374 0.521 1.00 0.00 N ATOM 118 CA LEU A 10 -13.867 3.346 0.763 1.00 0.00 C ATOM 119 C LEU A 10 -12.851 2.747 1.743 1.00 0.00 C ATOM 120 O LEU A 10 -11.668 3.016 1.660 1.00 0.00 O ATOM 121 CB LEU A 10 -14.536 4.583 1.370 1.00 0.00 C ATOM 122 CG LEU A 10 -15.079 5.476 0.252 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.151 6.412 0.818 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.938 6.311 -0.336 1.00 0.00 C ATOM 0 H LEU A 10 -15.796 2.497 1.115 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.326 3.590 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.346 4.281 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -13.818 5.137 1.975 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.515 4.852 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.537 7.047 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.965 5.821 1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.715 7.035 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.325 6.947 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.502 6.933 0.446 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.173 5.648 -0.741 1.00 0.00 H new ATOM 136 N LEU A 11 -13.307 1.934 2.668 1.00 0.00 N ATOM 137 CA LEU A 11 -12.376 1.306 3.660 1.00 0.00 C ATOM 138 C LEU A 11 -11.327 0.453 2.938 1.00 0.00 C ATOM 139 O LEU A 11 -10.139 0.656 3.100 1.00 0.00 O ATOM 140 CB LEU A 11 -13.268 0.431 4.549 1.00 0.00 C ATOM 141 CG LEU A 11 -13.597 1.180 5.844 1.00 0.00 C ATOM 142 CD1 LEU A 11 -14.491 2.384 5.530 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.332 0.242 6.803 1.00 0.00 C ATOM 0 H LEU A 11 -14.288 1.678 2.778 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.831 2.050 4.241 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.187 0.177 4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.762 -0.507 4.778 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.672 1.525 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.724 2.915 6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.971 3.055 4.846 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.416 2.040 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.566 0.775 7.725 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -15.256 -0.103 6.338 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.698 -0.615 7.030 1.00 0.00 H new ATOM 155 N HIS A 12 -11.758 -0.493 2.136 1.00 0.00 N ATOM 156 CA HIS A 12 -10.784 -1.353 1.392 1.00 0.00 C ATOM 157 C HIS A 12 -9.913 -0.485 0.477 1.00 0.00 C ATOM 158 O HIS A 12 -8.714 -0.671 0.394 1.00 0.00 O ATOM 159 CB HIS A 12 -11.644 -2.311 0.565 1.00 0.00 C ATOM 160 CG HIS A 12 -10.824 -3.500 0.136 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.322 -4.461 -0.729 1.00 0.00 N ATOM 162 CD2 HIS A 12 -9.545 -3.899 0.441 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.359 -5.381 -0.913 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.254 -5.087 -0.222 1.00 0.00 N ATOM 0 H HIS A 12 -12.741 -0.706 1.965 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.111 -1.890 2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.501 -2.642 1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.038 -1.795 -0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.868 -3.371 1.096 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.466 -6.252 -1.543 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.384 -5.619 -0.188 1.00 0.00 H new ATOM 172 N LEU A 13 -10.510 0.469 -0.200 1.00 0.00 N ATOM 173 CA LEU A 13 -9.719 1.363 -1.102 1.00 0.00 C ATOM 174 C LEU A 13 -8.648 2.109 -0.293 1.00 0.00 C ATOM 175 O LEU A 13 -7.521 2.255 -0.728 1.00 0.00 O ATOM 176 CB LEU A 13 -10.739 2.347 -1.686 1.00 0.00 C ATOM 177 CG LEU A 13 -10.130 3.065 -2.894 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.132 2.128 -4.104 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.959 4.311 -3.215 1.00 0.00 C ATOM 0 H LEU A 13 -11.510 0.666 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.200 0.809 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.642 1.815 -1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.033 3.074 -0.929 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.105 3.356 -2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.698 2.641 -4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.543 1.239 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.156 1.835 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.527 4.824 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.983 4.017 -3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.958 4.981 -2.355 1.00 0.00 H new ATOM 191 N HIS A 14 -8.997 2.573 0.885 1.00 0.00 N ATOM 192 CA HIS A 14 -8.010 3.303 1.740 1.00 0.00 C ATOM 193 C HIS A 14 -6.852 2.370 2.123 1.00 0.00 C ATOM 194 O HIS A 14 -5.697 2.729 2.009 1.00 0.00 O ATOM 195 CB HIS A 14 -8.801 3.731 2.986 1.00 0.00 C ATOM 196 CG HIS A 14 -7.853 4.171 4.072 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.394 5.474 4.170 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.268 3.488 5.111 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.571 5.535 5.234 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.459 4.352 5.842 1.00 0.00 N ATOM 0 H HIS A 14 -9.928 2.476 1.291 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.570 4.159 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.481 4.545 2.734 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.414 2.902 3.340 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.414 2.440 5.327 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.063 6.432 5.556 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.900 4.129 6.666 1.00 0.00 H new ATOM 208 N GLN A 15 -7.159 1.175 2.575 1.00 0.00 N ATOM 209 CA GLN A 15 -6.083 0.212 2.967 1.00 0.00 C ATOM 210 C GLN A 15 -5.119 -0.018 1.795 1.00 0.00 C ATOM 211 O GLN A 15 -3.919 -0.052 1.974 1.00 0.00 O ATOM 212 CB GLN A 15 -6.817 -1.085 3.328 1.00 0.00 C ATOM 213 CG GLN A 15 -5.878 -2.008 4.114 1.00 0.00 C ATOM 214 CD GLN A 15 -5.815 -1.559 5.578 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.776 -1.696 6.310 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.716 -1.027 6.040 1.00 0.00 N ATOM 0 H GLN A 15 -8.111 0.827 2.689 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.483 0.583 3.798 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.703 -0.860 3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.160 -1.585 2.422 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.231 -3.037 4.055 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.881 -1.987 3.674 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.909 -0.911 5.427 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.665 -0.727 7.014 1.00 0.00 H new ATOM 225 N ASN A 16 -5.634 -0.165 0.596 1.00 0.00 N ATOM 226 CA ASN A 16 -4.741 -0.384 -0.586 1.00 0.00 C ATOM 227 C ASN A 16 -3.822 0.829 -0.794 1.00 0.00 C ATOM 228 O ASN A 16 -2.627 0.686 -0.951 1.00 0.00 O ATOM 229 CB ASN A 16 -5.686 -0.560 -1.782 1.00 0.00 C ATOM 230 CG ASN A 16 -4.885 -0.503 -3.089 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.147 0.327 -3.937 1.00 0.00 O ATOM 232 ND2 ASN A 16 -3.916 -1.355 -3.292 1.00 0.00 N ATOM 0 H ASN A 16 -6.632 -0.143 0.386 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.093 -1.251 -0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.209 -1.513 -1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.445 0.222 -1.776 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.382 -1.322 -4.160 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.694 -2.053 -2.582 1.00 0.00 H new ATOM 239 N ILE A 17 -4.374 2.018 -0.795 1.00 0.00 N ATOM 240 CA ILE A 17 -3.532 3.243 -0.994 1.00 0.00 C ATOM 241 C ILE A 17 -2.566 3.427 0.187 1.00 0.00 C ATOM 242 O ILE A 17 -1.424 3.811 0.010 1.00 0.00 O ATOM 243 CB ILE A 17 -4.531 4.409 -1.072 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.360 4.289 -2.357 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.777 5.744 -1.082 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.620 5.153 -2.241 1.00 0.00 C ATOM 0 H ILE A 17 -5.370 2.195 -0.667 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.917 3.178 -1.892 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.189 4.372 -0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.767 4.607 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.635 3.248 -2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.492 6.565 -1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.188 5.836 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.114 5.781 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.207 5.065 -3.155 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.216 4.815 -1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.335 6.194 -2.091 1.00 0.00 H new ATOM 258 N VAL A 18 -3.011 3.150 1.387 1.00 0.00 N ATOM 259 CA VAL A 18 -2.119 3.304 2.578 1.00 0.00 C ATOM 260 C VAL A 18 -1.037 2.215 2.579 1.00 0.00 C ATOM 261 O VAL A 18 0.095 2.458 2.956 1.00 0.00 O ATOM 262 CB VAL A 18 -3.045 3.168 3.796 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.224 2.885 5.058 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.823 4.472 3.987 1.00 0.00 C ATOM 0 H VAL A 18 -3.955 2.823 1.594 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.595 4.260 2.581 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.735 2.341 3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.893 2.791 5.914 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.667 1.957 4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.527 3.705 5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.482 4.380 4.851 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.124 5.292 4.150 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.418 4.674 3.097 1.00 0.00 H new ATOM 274 N ASP A 19 -1.376 1.024 2.157 1.00 0.00 N ATOM 275 CA ASP A 19 -0.366 -0.081 2.133 1.00 0.00 C ATOM 276 C ASP A 19 0.458 -0.064 0.831 1.00 0.00 C ATOM 277 O ASP A 19 1.316 -0.902 0.630 1.00 0.00 O ATOM 278 CB ASP A 19 -1.175 -1.376 2.246 1.00 0.00 C ATOM 279 CG ASP A 19 -1.454 -1.674 3.723 1.00 0.00 C ATOM 280 OD1 ASP A 19 -2.454 -1.187 4.227 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.660 -2.379 4.325 1.00 0.00 O ATOM 0 H ASP A 19 -2.307 0.767 1.828 1.00 0.00 H new ATOM 0 HA ASP A 19 0.353 0.023 2.946 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.113 -1.281 1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.625 -2.202 1.794 1.00 0.00 H new ATOM 286 N VAL A 20 0.224 0.883 -0.048 1.00 0.00 N ATOM 287 CA VAL A 20 1.022 0.937 -1.313 1.00 0.00 C ATOM 288 C VAL A 20 2.000 2.125 -1.281 1.00 0.00 C ATOM 289 O VAL A 20 2.932 2.185 -2.059 1.00 0.00 O ATOM 290 CB VAL A 20 -0.008 1.094 -2.441 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.335 2.573 -2.658 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.567 0.505 -3.732 1.00 0.00 C ATOM 0 H VAL A 20 -0.479 1.615 0.055 1.00 0.00 H new ATOM 0 HA VAL A 20 1.629 0.042 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.922 0.568 -2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.066 2.670 -3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.746 2.993 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.574 3.111 -2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.160 0.614 -4.537 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.483 1.033 -3.997 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.788 -0.552 -3.583 1.00 0.00 H new ATOM 385 N LEU A 26 9.425 4.571 3.415 1.00 0.00 N ATOM 386 CA LEU A 26 10.391 4.122 4.477 1.00 0.00 C ATOM 387 C LEU A 26 11.466 5.193 4.737 1.00 0.00 C ATOM 388 O LEU A 26 12.538 4.894 5.229 1.00 0.00 O ATOM 389 CB LEU A 26 11.025 2.836 3.929 1.00 0.00 C ATOM 390 CG LEU A 26 11.071 1.774 5.031 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.945 0.383 4.406 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.401 1.873 5.784 1.00 0.00 C ATOM 0 HA LEU A 26 9.891 3.955 5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.449 2.468 3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.032 3.041 3.566 1.00 0.00 H new ATOM 0 HG LEU A 26 10.247 1.938 5.725 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.978 -0.373 5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.999 0.309 3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.769 0.220 3.711 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.432 1.117 6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.225 1.710 5.090 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.493 2.863 6.231 1.00 0.00 H new ATOM 404 N SER A 27 11.180 6.438 4.420 1.00 0.00 N ATOM 405 CA SER A 27 12.170 7.537 4.651 1.00 0.00 C ATOM 406 C SER A 27 11.539 8.898 4.307 1.00 0.00 C ATOM 407 O SER A 27 11.392 9.734 5.177 1.00 0.00 O ATOM 408 CB SER A 27 13.358 7.233 3.730 1.00 0.00 C ATOM 409 OG SER A 27 14.404 6.644 4.491 1.00 0.00 O ATOM 0 H SER A 27 10.296 6.738 4.009 1.00 0.00 H new ATOM 0 HA SER A 27 12.486 7.588 5.693 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.050 6.559 2.931 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.709 8.150 3.256 1.00 0.00 H new ATOM 0 HG SER A 27 14.055 5.872 4.984 1.00 0.00 H new ATOM 415 N PRO A 28 11.166 9.082 3.054 1.00 0.00 N ATOM 416 CA PRO A 28 10.530 10.361 2.636 1.00 0.00 C ATOM 417 C PRO A 28 9.120 10.474 3.229 1.00 0.00 C ATOM 418 O PRO A 28 8.650 11.553 3.536 1.00 0.00 O ATOM 419 CB PRO A 28 10.483 10.263 1.113 1.00 0.00 C ATOM 420 CG PRO A 28 10.503 8.797 0.822 1.00 0.00 C ATOM 421 CD PRO A 28 11.293 8.145 1.926 1.00 0.00 C ATOM 0 HA PRO A 28 11.072 11.242 2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.584 10.733 0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.335 10.768 0.658 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.490 8.397 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.960 8.602 -0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.894 7.162 2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.335 8.002 1.641 1.00 0.00 H new ATOM 429 N ALA A 29 8.452 9.361 3.399 1.00 0.00 N ATOM 430 CA ALA A 29 7.075 9.378 3.982 1.00 0.00 C ATOM 431 C ALA A 29 7.116 9.699 5.486 1.00 0.00 C ATOM 432 O ALA A 29 6.097 9.981 6.085 1.00 0.00 O ATOM 433 CB ALA A 29 6.529 7.967 3.753 1.00 0.00 C ATOM 0 H ALA A 29 8.804 8.435 3.157 1.00 0.00 H new ATOM 0 HA ALA A 29 6.452 10.143 3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.518 7.898 4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.510 7.753 2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.169 7.243 4.257 1.00 0.00 H new ATOM 439 N ILE A 30 8.276 9.650 6.105 1.00 0.00 N ATOM 440 CA ILE A 30 8.356 9.950 7.570 1.00 0.00 C ATOM 441 C ILE A 30 9.160 11.236 7.837 1.00 0.00 C ATOM 442 O ILE A 30 8.934 11.916 8.820 1.00 0.00 O ATOM 443 CB ILE A 30 9.034 8.722 8.204 1.00 0.00 C ATOM 444 CG1 ILE A 30 8.856 8.773 9.727 1.00 0.00 C ATOM 445 CG2 ILE A 30 10.530 8.698 7.871 1.00 0.00 C ATOM 446 CD1 ILE A 30 7.400 8.470 10.087 1.00 0.00 C ATOM 0 H ILE A 30 9.164 9.417 5.660 1.00 0.00 H new ATOM 0 HA ILE A 30 7.369 10.127 7.997 1.00 0.00 H new ATOM 0 HB ILE A 30 8.570 7.821 7.802 1.00 0.00 H new ATOM 0 HG12 ILE A 30 9.517 8.049 10.204 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.136 9.757 10.103 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.991 7.822 8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.661 8.654 6.790 1.00 0.00 H new ATOM 0 HG23 ILE A 30 11.003 9.601 8.258 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.278 8.507 11.169 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.749 9.210 9.623 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.135 7.476 9.726 1.00 0.00 H new ATOM 458 N THR A 31 10.093 11.574 6.981 1.00 0.00 N ATOM 459 CA THR A 31 10.899 12.818 7.204 1.00 0.00 C ATOM 460 C THR A 31 10.316 14.000 6.413 1.00 0.00 C ATOM 461 O THR A 31 10.575 15.146 6.727 1.00 0.00 O ATOM 462 CB THR A 31 12.322 12.474 6.731 1.00 0.00 C ATOM 463 OG1 THR A 31 13.255 13.349 7.359 1.00 0.00 O ATOM 464 CG2 THR A 31 12.428 12.620 5.208 1.00 0.00 C ATOM 0 H THR A 31 10.332 11.046 6.141 1.00 0.00 H new ATOM 0 HA THR A 31 10.890 13.125 8.250 1.00 0.00 H new ATOM 0 HB THR A 31 12.544 11.442 7.002 1.00 0.00 H new ATOM 0 HG1 THR A 31 14.162 13.130 7.059 1.00 0.00 H new ATOM 0 HG21 THR A 31 13.440 12.373 4.888 1.00 0.00 H new ATOM 0 HG22 THR A 31 11.721 11.944 4.728 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.198 13.647 4.924 1.00 0.00 H new ATOM 472 N LYS A 32 9.529 13.737 5.395 1.00 0.00 N ATOM 473 CA LYS A 32 8.932 14.852 4.599 1.00 0.00 C ATOM 474 C LYS A 32 7.403 14.873 4.762 1.00 0.00 C ATOM 475 O LYS A 32 6.698 15.471 3.970 1.00 0.00 O ATOM 476 CB LYS A 32 9.316 14.554 3.146 1.00 0.00 C ATOM 477 CG LYS A 32 9.825 15.833 2.477 1.00 0.00 C ATOM 478 CD LYS A 32 9.486 15.802 0.984 1.00 0.00 C ATOM 479 CE LYS A 32 8.593 16.998 0.633 1.00 0.00 C ATOM 480 NZ LYS A 32 9.516 18.168 0.551 1.00 0.00 N ATOM 0 H LYS A 32 9.276 12.799 5.083 1.00 0.00 H new ATOM 0 HA LYS A 32 9.294 15.827 4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.086 13.783 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.454 14.166 2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.370 16.706 2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.903 15.923 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.401 15.833 0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.977 14.870 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.075 16.838 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.827 17.154 1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.978 19.016 0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.964 18.322 1.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.250 17.982 -0.162 1.00 0.00 H new ATOM 494 N TYR A 33 6.887 14.226 5.780 1.00 0.00 N ATOM 495 CA TYR A 33 5.407 14.205 5.996 1.00 0.00 C ATOM 496 C TYR A 33 5.061 14.595 7.441 1.00 0.00 C ATOM 497 O TYR A 33 3.995 14.276 7.934 1.00 0.00 O ATOM 498 CB TYR A 33 4.997 12.757 5.723 1.00 0.00 C ATOM 499 CG TYR A 33 4.587 12.606 4.279 1.00 0.00 C ATOM 500 CD1 TYR A 33 5.561 12.536 3.277 1.00 0.00 C ATOM 501 CD2 TYR A 33 3.231 12.531 3.944 1.00 0.00 C ATOM 502 CE1 TYR A 33 5.179 12.391 1.939 1.00 0.00 C ATOM 503 CE2 TYR A 33 2.847 12.387 2.607 1.00 0.00 C ATOM 504 CZ TYR A 33 3.821 12.318 1.603 1.00 0.00 C ATOM 505 OH TYR A 33 3.442 12.173 0.283 1.00 0.00 O ATOM 0 H TYR A 33 7.430 13.710 6.472 1.00 0.00 H new ATOM 0 HA TYR A 33 4.889 14.914 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.826 12.086 5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.172 12.474 6.376 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.608 12.594 3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.480 12.584 4.718 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.931 12.335 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.800 12.329 2.349 1.00 0.00 H new ATOM 0 HH TYR A 33 2.464 12.138 0.225 1.00 0.00 H new ATOM 515 N VAL A 34 5.950 15.278 8.123 1.00 0.00 N ATOM 516 CA VAL A 34 5.666 15.683 9.535 1.00 0.00 C ATOM 517 C VAL A 34 5.776 17.211 9.679 1.00 0.00 C ATOM 518 O VAL A 34 6.205 17.724 10.696 1.00 0.00 O ATOM 519 CB VAL A 34 6.733 14.964 10.378 1.00 0.00 C ATOM 520 CG1 VAL A 34 6.420 15.135 11.867 1.00 0.00 C ATOM 521 CG2 VAL A 34 6.735 13.467 10.044 1.00 0.00 C ATOM 0 H VAL A 34 6.858 15.572 7.763 1.00 0.00 H new ATOM 0 HA VAL A 34 4.659 15.414 9.854 1.00 0.00 H new ATOM 0 HB VAL A 34 7.708 15.396 10.153 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.179 14.624 12.459 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.417 16.196 12.119 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.441 14.708 12.084 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.492 12.962 10.643 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.755 13.044 10.265 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.959 13.331 8.986 1.00 0.00 H new