USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 17 ASN : amide:sc= -0.0533 X(o=-1.3,f=-1.4!) USER MOD Set 1.2: A 20 HIS : no HD1:sc= -1.21 K(o=-1.3,f=-3.3!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0.421 (180deg=0.362) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.896 -10.051 8.733 1.00 0.00 N ATOM 108 CA ALA A 8 3.081 -9.973 9.596 1.00 0.00 C ATOM 109 C ALA A 8 4.257 -9.501 8.757 1.00 0.00 C ATOM 110 O ALA A 8 5.264 -9.001 9.266 1.00 0.00 O ATOM 111 CB ALA A 8 3.393 -11.317 10.243 1.00 0.00 C ATOM 0 HA ALA A 8 2.887 -9.268 10.404 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.276 -11.221 10.874 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.545 -11.634 10.851 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.581 -12.059 9.467 1.00 0.00 H new ATOM 117 N ASP A 9 4.082 -9.642 7.453 1.00 0.00 N ATOM 118 CA ASP A 9 5.066 -9.239 6.457 1.00 0.00 C ATOM 119 C ASP A 9 5.292 -7.730 6.525 1.00 0.00 C ATOM 120 O ASP A 9 6.424 -7.253 6.491 1.00 0.00 O ATOM 121 CB ASP A 9 4.588 -9.641 5.050 1.00 0.00 C ATOM 122 CG ASP A 9 5.584 -9.304 3.967 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.430 -10.163 3.645 1.00 0.00 O ATOM 124 OD2 ASP A 9 5.514 -8.184 3.415 1.00 0.00 O ATOM 0 H ASP A 9 3.238 -10.047 7.048 1.00 0.00 H new ATOM 0 HA ASP A 9 6.008 -9.745 6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.390 -10.713 5.033 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.644 -9.139 4.836 1.00 0.00 H new ATOM 129 N ALA A 10 4.203 -6.987 6.628 1.00 0.00 N ATOM 130 CA ALA A 10 4.262 -5.520 6.734 1.00 0.00 C ATOM 131 C ALA A 10 5.047 -5.068 7.960 1.00 0.00 C ATOM 132 O ALA A 10 5.697 -4.021 7.936 1.00 0.00 O ATOM 133 CB ALA A 10 2.861 -4.914 6.771 1.00 0.00 C ATOM 0 H ALA A 10 3.257 -7.369 6.641 1.00 0.00 H new ATOM 0 HA ALA A 10 4.782 -5.164 5.845 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.936 -3.829 6.850 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.327 -5.176 5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.319 -5.304 7.632 1.00 0.00 H new ATOM 139 N GLU A 11 5.021 -5.864 9.018 1.00 0.00 N ATOM 140 CA GLU A 11 5.701 -5.487 10.251 1.00 0.00 C ATOM 141 C GLU A 11 7.195 -5.730 10.113 1.00 0.00 C ATOM 142 O GLU A 11 8.014 -4.899 10.511 1.00 0.00 O ATOM 143 CB GLU A 11 5.132 -6.252 11.453 1.00 0.00 C ATOM 144 CG GLU A 11 5.681 -5.788 12.786 1.00 0.00 C ATOM 145 CD GLU A 11 5.001 -6.454 13.954 1.00 0.00 C ATOM 146 OE1 GLU A 11 5.470 -7.522 14.390 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.993 -5.909 14.446 1.00 0.00 O ATOM 0 H GLU A 11 4.543 -6.765 9.050 1.00 0.00 H new ATOM 0 HA GLU A 11 5.532 -4.425 10.428 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.047 -6.145 11.460 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.347 -7.314 11.331 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.750 -5.995 12.826 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.562 -4.708 12.868 1.00 0.00 H new ATOM 154 N LEU A 12 7.540 -6.867 9.521 1.00 0.00 N ATOM 155 CA LEU A 12 8.941 -7.198 9.278 1.00 0.00 C ATOM 156 C LEU A 12 9.543 -6.220 8.266 1.00 0.00 C ATOM 157 O LEU A 12 10.740 -5.946 8.285 1.00 0.00 O ATOM 158 CB LEU A 12 9.132 -8.686 8.849 1.00 0.00 C ATOM 159 CG LEU A 12 8.474 -9.159 7.532 1.00 0.00 C ATOM 160 CD1 LEU A 12 9.285 -8.744 6.316 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.276 -10.666 7.548 1.00 0.00 C ATOM 0 H LEU A 12 6.875 -7.572 9.202 1.00 0.00 H new ATOM 0 HA LEU A 12 9.483 -7.091 10.218 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.203 -8.875 8.772 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.754 -9.316 9.654 1.00 0.00 H new ATOM 0 HG LEU A 12 7.500 -8.675 7.459 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.789 -9.095 5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.367 -7.657 6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.282 -9.181 6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.812 -10.982 6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.242 -11.159 7.658 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.632 -10.939 8.384 1.00 0.00 H new ATOM 173 N GLN A 13 8.686 -5.680 7.397 1.00 0.00 N ATOM 174 CA GLN A 13 9.111 -4.684 6.411 1.00 0.00 C ATOM 175 C GLN A 13 9.444 -3.371 7.106 1.00 0.00 C ATOM 176 O GLN A 13 10.486 -2.763 6.848 1.00 0.00 O ATOM 177 CB GLN A 13 8.025 -4.446 5.352 1.00 0.00 C ATOM 178 CG GLN A 13 8.400 -3.391 4.323 1.00 0.00 C ATOM 179 CD GLN A 13 7.298 -3.139 3.320 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.243 -3.776 2.268 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.419 -2.213 3.632 1.00 0.00 N ATOM 0 H GLN A 13 7.694 -5.915 7.356 1.00 0.00 H new ATOM 0 HA GLN A 13 9.999 -5.069 5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.818 -5.385 4.839 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.103 -4.145 5.850 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.640 -2.459 4.835 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.300 -3.707 3.796 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.501 -1.708 4.515 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.655 -1.999 2.992 1.00 0.00 H new ATOM 190 N ARG A 14 8.553 -2.940 7.993 1.00 0.00 N ATOM 191 CA ARG A 14 8.761 -1.705 8.749 1.00 0.00 C ATOM 192 C ARG A 14 10.022 -1.835 9.596 1.00 0.00 C ATOM 193 O ARG A 14 10.838 -0.920 9.654 1.00 0.00 O ATOM 194 CB ARG A 14 7.526 -1.381 9.637 1.00 0.00 C ATOM 195 CG ARG A 14 7.542 0.005 10.302 1.00 0.00 C ATOM 196 CD ARG A 14 8.449 0.055 11.527 1.00 0.00 C ATOM 197 NE ARG A 14 8.057 -0.933 12.535 1.00 0.00 N ATOM 198 CZ ARG A 14 8.730 -1.175 13.662 1.00 0.00 C ATOM 199 NH1 ARG A 14 9.812 -0.461 13.970 1.00 0.00 N ATOM 200 NH2 ARG A 14 8.302 -2.118 14.496 1.00 0.00 N ATOM 0 H ARG A 14 7.681 -3.424 8.207 1.00 0.00 H new ATOM 0 HA ARG A 14 8.886 -0.878 8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.628 -1.462 9.025 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.450 -2.139 10.416 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.874 0.748 9.577 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.527 0.276 10.594 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.480 -0.125 11.223 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.415 1.053 11.964 1.00 0.00 H new ATOM 0 HE ARG A 14 7.210 -1.474 12.363 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.132 0.277 13.343 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.321 -0.652 14.833 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.463 -2.653 14.273 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.813 -2.306 15.358 1.00 0.00 H new ATOM 214 N LEU A 15 10.178 -2.989 10.228 1.00 0.00 N ATOM 215 CA LEU A 15 11.342 -3.262 11.059 1.00 0.00 C ATOM 216 C LEU A 15 12.622 -3.237 10.217 1.00 0.00 C ATOM 217 O LEU A 15 13.659 -2.735 10.656 1.00 0.00 O ATOM 218 CB LEU A 15 11.179 -4.616 11.758 1.00 0.00 C ATOM 219 CG LEU A 15 12.292 -5.018 12.722 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.423 -4.003 13.851 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.022 -6.403 13.282 1.00 0.00 C ATOM 0 H LEU A 15 9.508 -3.757 10.180 1.00 0.00 H new ATOM 0 HA LEU A 15 11.423 -2.484 11.819 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.238 -4.606 12.307 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.094 -5.388 10.993 1.00 0.00 H new ATOM 0 HG LEU A 15 13.234 -5.038 12.174 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.222 -4.310 14.526 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.656 -3.023 13.434 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.484 -3.948 14.402 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.822 -6.680 13.969 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.071 -6.401 13.815 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.979 -7.124 12.465 1.00 0.00 H new ATOM 233 N LYS A 16 12.533 -3.769 9.005 1.00 0.00 N ATOM 234 CA LYS A 16 13.667 -3.785 8.073 1.00 0.00 C ATOM 235 C LYS A 16 14.115 -2.358 7.735 1.00 0.00 C ATOM 236 O LYS A 16 15.317 -2.070 7.657 1.00 0.00 O ATOM 237 CB LYS A 16 13.305 -4.549 6.786 1.00 0.00 C ATOM 238 CG LYS A 16 14.414 -4.597 5.751 1.00 0.00 C ATOM 239 CD LYS A 16 13.983 -5.387 4.529 1.00 0.00 C ATOM 240 CE LYS A 16 15.032 -5.339 3.434 1.00 0.00 C ATOM 241 NZ LYS A 16 14.645 -6.158 2.258 1.00 0.00 N ATOM 0 H LYS A 16 11.684 -4.199 8.637 1.00 0.00 H new ATOM 0 HA LYS A 16 14.495 -4.300 8.560 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.027 -5.569 7.050 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.426 -4.085 6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.685 -3.583 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.304 -5.051 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.799 -6.423 4.812 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.042 -4.988 4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.184 -4.306 3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.984 -5.696 3.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.388 -6.098 1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.525 -7.149 2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.750 -5.802 1.866 1.00 0.00 H new ATOM 255 N ASN A 17 13.151 -1.464 7.559 1.00 0.00 N ATOM 256 CA ASN A 17 13.462 -0.068 7.248 1.00 0.00 C ATOM 257 C ASN A 17 13.902 0.666 8.490 1.00 0.00 C ATOM 258 O ASN A 17 14.721 1.583 8.423 1.00 0.00 O ATOM 259 CB ASN A 17 12.281 0.655 6.589 1.00 0.00 C ATOM 260 CG ASN A 17 12.071 0.227 5.153 1.00 0.00 C ATOM 261 OD1 ASN A 17 13.019 -0.156 4.463 1.00 0.00 O ATOM 262 ND2 ASN A 17 10.840 0.305 4.690 1.00 0.00 N ATOM 0 H ASN A 17 12.155 -1.674 7.625 1.00 0.00 H new ATOM 0 HA ASN A 17 14.281 -0.073 6.529 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.374 0.458 7.160 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.452 1.731 6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.641 0.043 3.725 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.086 0.627 5.297 1.00 0.00 H new ATOM 269 N GLU A 18 13.365 0.246 9.626 1.00 0.00 N ATOM 270 CA GLU A 18 13.730 0.811 10.911 1.00 0.00 C ATOM 271 C GLU A 18 15.222 0.617 11.143 1.00 0.00 C ATOM 272 O GLU A 18 15.923 1.528 11.582 1.00 0.00 O ATOM 273 CB GLU A 18 12.941 0.119 12.025 1.00 0.00 C ATOM 274 CG GLU A 18 12.956 0.854 13.348 1.00 0.00 C ATOM 275 CD GLU A 18 12.170 2.137 13.290 1.00 0.00 C ATOM 276 OE1 GLU A 18 12.776 3.222 13.383 1.00 0.00 O ATOM 277 OE2 GLU A 18 10.934 2.066 13.136 1.00 0.00 O ATOM 0 H GLU A 18 12.666 -0.495 9.680 1.00 0.00 H new ATOM 0 HA GLU A 18 13.496 1.876 10.917 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.907 -0.001 11.701 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.347 -0.882 12.174 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.543 0.211 14.125 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.986 1.072 13.630 1.00 0.00 H new ATOM 284 N ARG A 19 15.706 -0.577 10.813 1.00 0.00 N ATOM 285 CA ARG A 19 17.116 -0.893 10.981 1.00 0.00 C ATOM 286 C ARG A 19 17.966 -0.064 10.017 1.00 0.00 C ATOM 287 O ARG A 19 19.074 0.338 10.350 1.00 0.00 O ATOM 288 CB ARG A 19 17.386 -2.395 10.783 1.00 0.00 C ATOM 289 CG ARG A 19 18.785 -2.821 11.203 1.00 0.00 C ATOM 290 CD ARG A 19 18.981 -2.658 12.703 1.00 0.00 C ATOM 291 NE ARG A 19 20.348 -2.965 13.120 1.00 0.00 N ATOM 292 CZ ARG A 19 20.673 -3.507 14.295 1.00 0.00 C ATOM 293 NH1 ARG A 19 19.725 -3.816 15.175 1.00 0.00 N ATOM 294 NH2 ARG A 19 21.946 -3.734 14.591 1.00 0.00 N ATOM 0 H ARG A 19 15.144 -1.337 10.430 1.00 0.00 H new ATOM 0 HA ARG A 19 17.394 -0.639 12.004 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.654 -2.966 11.354 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.238 -2.647 9.733 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.951 -3.861 10.922 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.525 -2.225 10.670 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.737 -1.635 12.990 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.287 -3.312 13.231 1.00 0.00 H new ATOM 0 HE ARG A 19 21.104 -2.751 12.469 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.745 -3.639 14.953 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.977 -4.230 16.072 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.676 -3.494 13.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 22.195 -4.148 15.489 1.00 0.00 H new ATOM 308 N HIS A 20 17.432 0.186 8.815 1.00 0.00 N ATOM 309 CA HIS A 20 18.126 1.029 7.824 1.00 0.00 C ATOM 310 C HIS A 20 18.439 2.400 8.418 1.00 0.00 C ATOM 311 O HIS A 20 19.533 2.941 8.232 1.00 0.00 O ATOM 312 CB HIS A 20 17.291 1.200 6.536 1.00 0.00 C ATOM 313 CG HIS A 20 17.194 -0.036 5.686 1.00 0.00 C ATOM 314 ND1 HIS A 20 16.045 -0.400 5.006 1.00 0.00 N ATOM 315 CD2 HIS A 20 18.114 -0.983 5.393 1.00 0.00 C ATOM 316 CE1 HIS A 20 16.266 -1.514 4.339 1.00 0.00 C ATOM 317 NE2 HIS A 20 17.512 -1.889 4.554 1.00 0.00 N ATOM 0 H HIS A 20 16.531 -0.177 8.504 1.00 0.00 H new ATOM 0 HA HIS A 20 19.056 0.525 7.562 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.285 1.517 6.810 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.726 2.002 5.940 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.132 -1.020 5.752 1.00 0.00 H new ATOM 0 HE1 HIS A 20 15.548 -2.033 3.721 1.00 0.00 H new ATOM 0 HE2 HIS A 20 17.957 -2.718 4.161 1.00 0.00 H new ATOM 325 N GLU A 21 17.480 2.942 9.154 1.00 0.00 N ATOM 326 CA GLU A 21 17.637 4.244 9.805 1.00 0.00 C ATOM 327 C GLU A 21 18.682 4.179 10.910 1.00 0.00 C ATOM 328 O GLU A 21 19.400 5.147 11.160 1.00 0.00 O ATOM 329 CB GLU A 21 16.302 4.712 10.390 1.00 0.00 C ATOM 330 CG GLU A 21 15.249 5.028 9.347 1.00 0.00 C ATOM 331 CD GLU A 21 15.491 6.354 8.667 1.00 0.00 C ATOM 332 OE1 GLU A 21 16.239 6.394 7.666 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.923 7.371 9.127 1.00 0.00 O ATOM 0 H GLU A 21 16.576 2.500 9.319 1.00 0.00 H new ATOM 0 HA GLU A 21 17.970 4.956 9.050 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.918 3.939 11.056 1.00 0.00 H new ATOM 0 HB3 GLU A 21 16.475 5.600 10.998 1.00 0.00 H new ATOM 0 HG2 GLU A 21 15.234 4.236 8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 21 14.266 5.039 9.819 1.00 0.00 H new ATOM 340 N GLU A 22 18.801 3.021 11.533 1.00 0.00 N ATOM 341 CA GLU A 22 19.710 2.852 12.655 1.00 0.00 C ATOM 342 C GLU A 22 21.130 2.626 12.158 1.00 0.00 C ATOM 343 O GLU A 22 22.097 3.044 12.798 1.00 0.00 O ATOM 344 CB GLU A 22 19.273 1.680 13.546 1.00 0.00 C ATOM 345 CG GLU A 22 20.037 1.583 14.856 1.00 0.00 C ATOM 346 CD GLU A 22 19.829 2.794 15.743 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.731 2.933 16.319 1.00 0.00 O ATOM 348 OE2 GLU A 22 20.763 3.605 15.875 1.00 0.00 O ATOM 0 H GLU A 22 18.279 2.181 11.282 1.00 0.00 H new ATOM 0 HA GLU A 22 19.683 3.765 13.250 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.210 1.779 13.764 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.400 0.749 12.993 1.00 0.00 H new ATOM 0 HG2 GLU A 22 19.722 0.687 15.391 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.100 1.470 14.645 1.00 0.00 H new ATOM 355 N ALA A 23 21.255 2.009 10.990 1.00 0.00 N ATOM 356 CA ALA A 23 22.566 1.711 10.434 1.00 0.00 C ATOM 357 C ALA A 23 23.126 2.946 9.765 1.00 0.00 C ATOM 358 O ALA A 23 24.345 3.120 9.660 1.00 0.00 O ATOM 359 CB ALA A 23 22.490 0.553 9.443 1.00 0.00 C ATOM 0 H ALA A 23 20.469 1.707 10.413 1.00 0.00 H new ATOM 0 HA ALA A 23 23.229 1.411 11.245 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.483 0.351 9.042 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.116 -0.336 9.950 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.816 0.816 8.627 1.00 0.00 H new ATOM 365 N GLU A 24 22.225 3.816 9.332 1.00 0.00 N ATOM 366 CA GLU A 24 22.620 5.067 8.716 1.00 0.00 C ATOM 367 C GLU A 24 23.214 5.973 9.777 1.00 0.00 C ATOM 368 O GLU A 24 24.267 6.564 9.585 1.00 0.00 O ATOM 369 CB GLU A 24 21.427 5.759 8.023 1.00 0.00 C ATOM 370 CG GLU A 24 21.783 7.085 7.370 1.00 0.00 C ATOM 371 CD GLU A 24 22.766 6.937 6.226 1.00 0.00 C ATOM 372 OE1 GLU A 24 23.955 6.666 6.481 1.00 0.00 O ATOM 373 OE2 GLU A 24 22.360 7.119 5.060 1.00 0.00 O ATOM 0 H GLU A 24 21.217 3.676 9.397 1.00 0.00 H new ATOM 0 HA GLU A 24 23.364 4.859 7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.020 5.089 7.266 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.639 5.926 8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.873 7.558 7.001 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.206 7.752 8.121 1.00 0.00 H new ATOM 380 N LEU A 25 22.534 6.057 10.916 1.00 0.00 N ATOM 381 CA LEU A 25 23.013 6.845 12.038 1.00 0.00 C ATOM 382 C LEU A 25 24.366 6.318 12.534 1.00 0.00 C ATOM 383 O LEU A 25 25.210 7.085 13.007 1.00 0.00 O ATOM 384 CB LEU A 25 21.980 6.852 13.167 1.00 0.00 C ATOM 385 CG LEU A 25 20.639 7.517 12.831 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.673 7.392 13.997 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.840 8.980 12.463 1.00 0.00 C ATOM 0 H LEU A 25 21.645 5.585 11.083 1.00 0.00 H new ATOM 0 HA LEU A 25 23.156 7.872 11.702 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.789 5.822 13.468 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.412 7.361 14.028 1.00 0.00 H new ATOM 0 HG LEU A 25 20.211 7.002 11.971 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.728 7.870 13.739 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.500 6.338 14.214 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.098 7.878 14.875 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.876 9.432 12.228 1.00 0.00 H new ATOM 0 HD22 LEU A 25 21.293 9.507 13.302 1.00 0.00 H new ATOM 0 HD23 LEU A 25 21.495 9.050 11.594 1.00 0.00 H new ATOM 399 N GLU A 26 24.551 5.002 12.441 1.00 0.00 N ATOM 400 CA GLU A 26 25.839 4.383 12.777 1.00 0.00 C ATOM 401 C GLU A 26 26.946 4.982 11.922 1.00 0.00 C ATOM 402 O GLU A 26 28.014 5.347 12.423 1.00 0.00 O ATOM 403 CB GLU A 26 25.809 2.865 12.579 1.00 0.00 C ATOM 404 CG GLU A 26 24.996 2.108 13.612 1.00 0.00 C ATOM 405 CD GLU A 26 25.295 0.627 13.599 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.666 -0.108 12.812 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.173 0.189 14.375 1.00 0.00 O ATOM 0 H GLU A 26 23.832 4.345 12.138 1.00 0.00 H new ATOM 0 HA GLU A 26 26.033 4.585 13.830 1.00 0.00 H new ATOM 0 HB2 GLU A 26 25.406 2.649 11.590 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.832 2.490 12.595 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.205 2.511 14.603 1.00 0.00 H new ATOM 0 HG3 GLU A 26 23.934 2.264 13.422 1.00 0.00 H new ATOM 414 N ARG A 27 26.666 5.104 10.636 1.00 0.00 N ATOM 415 CA ARG A 27 27.623 5.655 9.676 1.00 0.00 C ATOM 416 C ARG A 27 27.718 7.173 9.813 1.00 0.00 C ATOM 417 O ARG A 27 28.800 7.755 9.685 1.00 0.00 O ATOM 418 CB ARG A 27 27.225 5.274 8.239 1.00 0.00 C ATOM 419 CG ARG A 27 28.142 5.842 7.178 1.00 0.00 C ATOM 420 CD ARG A 27 27.782 5.326 5.798 1.00 0.00 C ATOM 421 NE ARG A 27 26.423 5.693 5.386 1.00 0.00 N ATOM 422 CZ ARG A 27 25.992 5.645 4.124 1.00 0.00 C ATOM 423 NH1 ARG A 27 26.820 5.285 3.149 1.00 0.00 N ATOM 424 NH2 ARG A 27 24.739 5.964 3.838 1.00 0.00 N ATOM 0 H ARG A 27 25.775 4.827 10.224 1.00 0.00 H new ATOM 0 HA ARG A 27 28.603 5.229 9.892 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.213 4.188 8.152 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.209 5.620 8.050 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.081 6.930 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 27 29.174 5.578 7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.494 5.718 5.072 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.879 4.240 5.785 1.00 0.00 H new ATOM 0 HE ARG A 27 25.770 6.003 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.788 5.045 3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.488 5.249 2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.102 6.247 4.583 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.411 5.927 2.873 1.00 0.00 H new ATOM 438 N LEU A 28 26.592 7.801 10.101 1.00 0.00 N ATOM 439 CA LEU A 28 26.529 9.255 10.247 1.00 0.00 C ATOM 440 C LEU A 28 27.433 9.713 11.384 1.00 0.00 C ATOM 441 O LEU A 28 28.190 10.670 11.242 1.00 0.00 O ATOM 442 CB LEU A 28 25.085 9.731 10.496 1.00 0.00 C ATOM 443 CG LEU A 28 24.890 11.246 10.572 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.246 11.902 9.247 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.460 11.581 10.968 1.00 0.00 C ATOM 0 H LEU A 28 25.699 7.328 10.240 1.00 0.00 H new ATOM 0 HA LEU A 28 26.876 9.699 9.314 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.451 9.341 9.700 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.732 9.291 11.429 1.00 0.00 H new ATOM 0 HG LEU A 28 25.560 11.639 11.337 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.100 12.979 9.324 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.288 11.693 9.006 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.605 11.504 8.460 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.340 12.663 11.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.772 11.173 10.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.242 11.147 11.944 1.00 0.00 H new ATOM 457 N LYS A 29 27.369 9.002 12.505 1.00 0.00 N ATOM 458 CA LYS A 29 28.191 9.329 13.667 1.00 0.00 C ATOM 459 C LYS A 29 29.661 9.040 13.400 1.00 0.00 C ATOM 460 O LYS A 29 30.530 9.558 14.088 1.00 0.00 O ATOM 461 CB LYS A 29 27.727 8.575 14.919 1.00 0.00 C ATOM 462 CG LYS A 29 26.322 8.943 15.384 1.00 0.00 C ATOM 463 CD LYS A 29 26.007 8.339 16.749 1.00 0.00 C ATOM 464 CE LYS A 29 26.017 6.815 16.722 1.00 0.00 C ATOM 465 NZ LYS A 29 24.972 6.261 15.825 1.00 0.00 N ATOM 0 H LYS A 29 26.757 8.196 12.634 1.00 0.00 H new ATOM 0 HA LYS A 29 28.072 10.397 13.849 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.763 7.504 14.719 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.429 8.772 15.729 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.227 10.028 15.435 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.593 8.593 14.653 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.737 8.692 17.478 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.030 8.688 17.082 1.00 0.00 H new ATOM 0 HE2 LYS A 29 26.996 6.466 16.394 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.865 6.435 17.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.926 5.229 15.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.050 6.678 16.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.206 6.488 14.837 1.00 0.00 H new ATOM 479 N SER A 30 29.931 8.222 12.396 1.00 0.00 N ATOM 480 CA SER A 30 31.299 7.874 12.049 1.00 0.00 C ATOM 481 C SER A 30 31.921 9.006 11.233 1.00 0.00 C ATOM 482 O SER A 30 33.055 9.420 11.478 1.00 0.00 O ATOM 483 CB SER A 30 31.343 6.548 11.257 1.00 0.00 C ATOM 484 OG SER A 30 32.675 6.147 10.983 1.00 0.00 O ATOM 0 H SER A 30 29.221 7.787 11.807 1.00 0.00 H new ATOM 0 HA SER A 30 31.872 7.735 12.966 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.837 5.767 11.825 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.798 6.665 10.320 1.00 0.00 H new ATOM 0 HG SER A 30 32.667 5.304 10.483 1.00 0.00 H new ATOM 490 N GLU A 31 31.158 9.514 10.277 1.00 0.00 N ATOM 491 CA GLU A 31 31.606 10.604 9.424 1.00 0.00 C ATOM 492 C GLU A 31 31.674 11.909 10.205 1.00 0.00 C ATOM 493 O GLU A 31 32.718 12.564 10.262 1.00 0.00 O ATOM 494 CB GLU A 31 30.653 10.770 8.242 1.00 0.00 C ATOM 495 CG GLU A 31 30.632 9.590 7.289 1.00 0.00 C ATOM 496 CD GLU A 31 31.950 9.404 6.578 1.00 0.00 C ATOM 497 OE1 GLU A 31 32.277 10.233 5.707 1.00 0.00 O ATOM 498 OE2 GLU A 31 32.655 8.422 6.873 1.00 0.00 O ATOM 0 H GLU A 31 30.215 9.184 10.071 1.00 0.00 H new ATOM 0 HA GLU A 31 32.603 10.360 9.058 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.645 10.933 8.623 1.00 0.00 H new ATOM 0 HB3 GLU A 31 30.933 11.666 7.687 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.389 8.683 7.843 1.00 0.00 H new ATOM 0 HG3 GLU A 31 29.842 9.735 6.552 1.00 0.00 H new