USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 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 Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc=-0.00566 X(o=-0.0057,f=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.882 X(o=-0.88,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= -0.0165 (180deg=-0.196) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 2.081 -9.495 8.663 1.00 0.00 N ATOM 108 CA ALA A 8 3.354 -9.972 9.264 1.00 0.00 C ATOM 109 C ALA A 8 4.548 -9.493 8.442 1.00 0.00 C ATOM 110 O ALA A 8 5.598 -9.145 8.984 1.00 0.00 O ATOM 111 CB ALA A 8 3.377 -11.490 9.437 1.00 0.00 C ATOM 0 HA ALA A 8 3.425 -9.540 10.262 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.326 -11.791 9.879 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.559 -11.794 10.091 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.262 -11.969 8.465 1.00 0.00 H new ATOM 117 N ASP A 9 4.356 -9.460 7.138 1.00 0.00 N ATOM 118 CA ASP A 9 5.368 -8.998 6.207 1.00 0.00 C ATOM 119 C ASP A 9 5.657 -7.535 6.465 1.00 0.00 C ATOM 120 O ASP A 9 6.798 -7.101 6.446 1.00 0.00 O ATOM 121 CB ASP A 9 4.899 -9.171 4.760 1.00 0.00 C ATOM 122 CG ASP A 9 4.388 -10.557 4.459 1.00 0.00 C ATOM 123 OD1 ASP A 9 5.209 -11.491 4.370 1.00 0.00 O ATOM 124 OD2 ASP A 9 3.162 -10.712 4.294 1.00 0.00 O ATOM 0 H ASP A 9 3.488 -9.755 6.691 1.00 0.00 H new ATOM 0 HA ASP A 9 6.270 -9.592 6.354 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.110 -8.448 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.726 -8.943 4.088 1.00 0.00 H new ATOM 129 N ALA A 10 4.599 -6.778 6.699 1.00 0.00 N ATOM 130 CA ALA A 10 4.717 -5.352 6.994 1.00 0.00 C ATOM 131 C ALA A 10 5.529 -5.111 8.260 1.00 0.00 C ATOM 132 O ALA A 10 6.255 -4.127 8.354 1.00 0.00 O ATOM 133 CB ALA A 10 3.341 -4.702 7.115 1.00 0.00 C ATOM 0 H ALA A 10 3.640 -7.126 6.691 1.00 0.00 H new ATOM 0 HA ALA A 10 5.246 -4.890 6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.458 -3.641 7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.799 -4.821 6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.782 -5.180 7.920 1.00 0.00 H new ATOM 139 N GLU A 11 5.436 -6.027 9.215 1.00 0.00 N ATOM 140 CA GLU A 11 6.161 -5.882 10.475 1.00 0.00 C ATOM 141 C GLU A 11 7.648 -6.110 10.253 1.00 0.00 C ATOM 142 O GLU A 11 8.484 -5.332 10.715 1.00 0.00 O ATOM 143 CB GLU A 11 5.617 -6.844 11.540 1.00 0.00 C ATOM 144 CG GLU A 11 6.336 -6.754 12.868 1.00 0.00 C ATOM 145 CD GLU A 11 5.637 -7.528 13.951 1.00 0.00 C ATOM 146 OE1 GLU A 11 5.923 -8.729 14.109 1.00 0.00 O ATOM 147 OE2 GLU A 11 4.797 -6.936 14.661 1.00 0.00 O ATOM 0 H GLU A 11 4.871 -6.873 9.145 1.00 0.00 H new ATOM 0 HA GLU A 11 6.013 -4.866 10.840 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.558 -6.638 11.696 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.691 -7.865 11.166 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.353 -7.131 12.754 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.415 -5.708 13.165 1.00 0.00 H new ATOM 154 N LEU A 12 7.968 -7.168 9.523 1.00 0.00 N ATOM 155 CA LEU A 12 9.360 -7.476 9.201 1.00 0.00 C ATOM 156 C LEU A 12 9.933 -6.405 8.271 1.00 0.00 C ATOM 157 O LEU A 12 11.133 -6.121 8.287 1.00 0.00 O ATOM 158 CB LEU A 12 9.513 -8.908 8.606 1.00 0.00 C ATOM 159 CG LEU A 12 8.770 -9.229 7.289 1.00 0.00 C ATOM 160 CD1 LEU A 12 9.540 -8.742 6.075 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.504 -10.720 7.184 1.00 0.00 C ATOM 0 H LEU A 12 7.289 -7.827 9.142 1.00 0.00 H new ATOM 0 HA LEU A 12 9.937 -7.466 10.126 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.575 -9.090 8.443 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.179 -9.621 9.360 1.00 0.00 H new ATOM 0 HG LEU A 12 7.818 -8.698 7.309 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.985 -8.987 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.674 -7.662 6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.516 -9.227 6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.980 -10.931 6.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.450 -11.260 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.890 -11.040 8.026 1.00 0.00 H new ATOM 173 N GLN A 13 9.054 -5.802 7.476 1.00 0.00 N ATOM 174 CA GLN A 13 9.436 -4.714 6.581 1.00 0.00 C ATOM 175 C GLN A 13 9.796 -3.480 7.392 1.00 0.00 C ATOM 176 O GLN A 13 10.831 -2.863 7.167 1.00 0.00 O ATOM 177 CB GLN A 13 8.305 -4.381 5.592 1.00 0.00 C ATOM 178 CG GLN A 13 8.638 -3.252 4.627 1.00 0.00 C ATOM 179 CD GLN A 13 7.467 -2.885 3.740 1.00 0.00 C ATOM 180 OE1 GLN A 13 6.631 -3.729 3.410 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.395 -1.626 3.349 1.00 0.00 N ATOM 0 H GLN A 13 8.066 -6.051 7.434 1.00 0.00 H new ATOM 0 HA GLN A 13 10.303 -5.037 6.005 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.063 -5.276 5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.411 -4.112 6.155 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.950 -2.374 5.193 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.483 -3.547 4.005 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.108 -0.959 3.644 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.627 -1.321 2.751 1.00 0.00 H new ATOM 190 N ARG A 14 8.933 -3.133 8.347 1.00 0.00 N ATOM 191 CA ARG A 14 9.174 -1.983 9.220 1.00 0.00 C ATOM 192 C ARG A 14 10.434 -2.197 10.039 1.00 0.00 C ATOM 193 O ARG A 14 11.276 -1.315 10.129 1.00 0.00 O ATOM 194 CB ARG A 14 7.977 -1.732 10.153 1.00 0.00 C ATOM 195 CG ARG A 14 6.711 -1.281 9.438 1.00 0.00 C ATOM 196 CD ARG A 14 6.900 0.076 8.779 1.00 0.00 C ATOM 197 NE ARG A 14 7.197 1.125 9.757 1.00 0.00 N ATOM 198 CZ ARG A 14 7.898 2.225 9.491 1.00 0.00 C ATOM 199 NH1 ARG A 14 8.399 2.422 8.277 1.00 0.00 N ATOM 200 NH2 ARG A 14 8.099 3.131 10.440 1.00 0.00 N ATOM 0 H ARG A 14 8.063 -3.630 8.536 1.00 0.00 H new ATOM 0 HA ARG A 14 9.304 -1.105 8.588 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.763 -2.647 10.704 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.255 -0.976 10.887 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.435 -2.018 8.684 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.888 -1.230 10.150 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.711 0.017 8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.998 0.340 8.227 1.00 0.00 H new ATOM 0 HE ARG A 14 6.843 1.005 10.706 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.247 1.729 7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.935 3.266 8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.716 2.985 11.374 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.636 3.973 10.235 1.00 0.00 H new ATOM 214 N LEU A 15 10.560 -3.391 10.607 1.00 0.00 N ATOM 215 CA LEU A 15 11.718 -3.750 11.426 1.00 0.00 C ATOM 216 C LEU A 15 13.020 -3.539 10.644 1.00 0.00 C ATOM 217 O LEU A 15 14.014 -3.032 11.180 1.00 0.00 O ATOM 218 CB LEU A 15 11.611 -5.213 11.880 1.00 0.00 C ATOM 219 CG LEU A 15 12.705 -5.703 12.830 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.606 -4.997 14.172 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.618 -7.211 13.008 1.00 0.00 C ATOM 0 H LEU A 15 9.868 -4.135 10.515 1.00 0.00 H new ATOM 0 HA LEU A 15 11.732 -3.104 12.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.646 -5.352 12.367 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.615 -5.849 10.994 1.00 0.00 H new ATOM 0 HG LEU A 15 13.674 -5.464 12.392 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.393 -5.360 14.833 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.720 -3.923 14.027 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.633 -5.201 14.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.403 -7.543 13.687 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.645 -7.473 13.423 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.743 -7.699 12.042 1.00 0.00 H new ATOM 233 N LYS A 16 12.994 -3.907 9.375 1.00 0.00 N ATOM 234 CA LYS A 16 14.165 -3.769 8.521 1.00 0.00 C ATOM 235 C LYS A 16 14.339 -2.320 8.067 1.00 0.00 C ATOM 236 O LYS A 16 15.426 -1.751 8.188 1.00 0.00 O ATOM 237 CB LYS A 16 14.082 -4.703 7.301 1.00 0.00 C ATOM 238 CG LYS A 16 15.336 -4.688 6.436 1.00 0.00 C ATOM 239 CD LYS A 16 15.181 -5.553 5.193 1.00 0.00 C ATOM 240 CE LYS A 16 14.911 -7.005 5.549 1.00 0.00 C ATOM 241 NZ LYS A 16 14.844 -7.865 4.345 1.00 0.00 N ATOM 0 H LYS A 16 12.176 -4.304 8.912 1.00 0.00 H new ATOM 0 HA LYS A 16 15.036 -4.057 9.110 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.900 -5.721 7.645 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.226 -4.415 6.691 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.560 -3.663 6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.184 -5.043 7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.363 -5.170 4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.086 -5.489 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.696 -7.369 6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.972 -7.076 6.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.658 -8.848 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.078 -7.534 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.749 -7.818 3.834 1.00 0.00 H new ATOM 255 N ASN A 17 13.258 -1.722 7.567 1.00 0.00 N ATOM 256 CA ASN A 17 13.297 -0.340 7.055 1.00 0.00 C ATOM 257 C ASN A 17 13.759 0.626 8.128 1.00 0.00 C ATOM 258 O ASN A 17 14.622 1.473 7.883 1.00 0.00 O ATOM 259 CB ASN A 17 11.924 0.100 6.511 1.00 0.00 C ATOM 260 CG ASN A 17 11.987 1.437 5.787 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.248 1.487 4.582 1.00 0.00 O ATOM 262 ND2 ASN A 17 11.739 2.522 6.501 1.00 0.00 N ATOM 0 H ASN A 17 12.342 -2.167 7.503 1.00 0.00 H new ATOM 0 HA ASN A 17 14.014 -0.323 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.546 -0.662 5.829 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.215 0.170 7.336 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.760 3.440 6.057 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.527 2.441 7.495 1.00 0.00 H new ATOM 269 N GLU A 18 13.198 0.485 9.322 1.00 0.00 N ATOM 270 CA GLU A 18 13.556 1.342 10.434 1.00 0.00 C ATOM 271 C GLU A 18 15.028 1.185 10.792 1.00 0.00 C ATOM 272 O GLU A 18 15.686 2.156 11.178 1.00 0.00 O ATOM 273 CB GLU A 18 12.673 1.058 11.650 1.00 0.00 C ATOM 274 CG GLU A 18 11.222 1.490 11.472 1.00 0.00 C ATOM 275 CD GLU A 18 10.367 1.165 12.677 1.00 0.00 C ATOM 276 OE1 GLU A 18 9.504 0.265 12.581 1.00 0.00 O ATOM 277 OE2 GLU A 18 10.554 1.800 13.734 1.00 0.00 O ATOM 0 H GLU A 18 12.492 -0.218 9.541 1.00 0.00 H new ATOM 0 HA GLU A 18 13.389 2.374 10.126 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.700 -0.010 11.865 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.090 1.569 12.518 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.187 2.563 11.285 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.806 0.999 10.592 1.00 0.00 H new ATOM 284 N ARG A 19 15.561 -0.028 10.646 1.00 0.00 N ATOM 285 CA ARG A 19 16.969 -0.248 10.952 1.00 0.00 C ATOM 286 C ARG A 19 17.868 0.407 9.906 1.00 0.00 C ATOM 287 O ARG A 19 18.981 0.802 10.209 1.00 0.00 O ATOM 288 CB ARG A 19 17.328 -1.733 11.104 1.00 0.00 C ATOM 289 CG ARG A 19 18.747 -1.946 11.633 1.00 0.00 C ATOM 290 CD ARG A 19 18.894 -1.377 13.042 1.00 0.00 C ATOM 291 NE ARG A 19 20.292 -1.157 13.430 1.00 0.00 N ATOM 292 CZ ARG A 19 20.846 -1.634 14.549 1.00 0.00 C ATOM 293 NH1 ARG A 19 20.171 -2.481 15.320 1.00 0.00 N ATOM 294 NH2 ARG A 19 22.077 -1.266 14.891 1.00 0.00 N ATOM 0 H ARG A 19 15.053 -0.852 10.326 1.00 0.00 H new ATOM 0 HA ARG A 19 17.143 0.223 11.920 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.617 -2.207 11.781 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.227 -2.228 10.138 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.981 -3.011 11.640 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.464 -1.467 10.966 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.353 -0.433 13.105 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.429 -2.059 13.753 1.00 0.00 H new ATOM 0 HE ARG A 19 20.879 -0.604 12.805 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.228 -2.768 15.058 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.596 -2.844 16.173 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.599 -0.619 14.299 1.00 0.00 H new ATOM 0 HH22 ARG A 19 22.499 -1.630 15.745 1.00 0.00 H new ATOM 308 N HIS A 20 17.380 0.527 8.676 1.00 0.00 N ATOM 309 CA HIS A 20 18.163 1.193 7.627 1.00 0.00 C ATOM 310 C HIS A 20 18.330 2.669 7.956 1.00 0.00 C ATOM 311 O HIS A 20 19.400 3.246 7.749 1.00 0.00 O ATOM 312 CB HIS A 20 17.542 1.011 6.232 1.00 0.00 C ATOM 313 CG HIS A 20 17.699 -0.376 5.681 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.893 -0.862 5.192 1.00 0.00 N ATOM 315 CD2 HIS A 20 16.811 -1.385 5.558 1.00 0.00 C ATOM 316 CE1 HIS A 20 18.733 -2.106 4.793 1.00 0.00 C ATOM 317 NE2 HIS A 20 17.477 -2.450 5.005 1.00 0.00 N ATOM 0 H HIS A 20 16.467 0.182 8.379 1.00 0.00 H new ATOM 0 HA HIS A 20 19.145 0.720 7.599 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.481 1.256 6.281 1.00 0.00 H new ATOM 0 HB3 HIS A 20 18.001 1.721 5.544 1.00 0.00 H new ATOM 0 HD1 HIS A 20 19.767 -0.338 5.146 1.00 0.00 H new ATOM 0 HD2 HIS A 20 15.769 -1.359 5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.498 -2.737 4.366 1.00 0.00 H new ATOM 325 N GLU A 21 17.275 3.270 8.489 1.00 0.00 N ATOM 326 CA GLU A 21 17.325 4.659 8.928 1.00 0.00 C ATOM 327 C GLU A 21 18.263 4.773 10.122 1.00 0.00 C ATOM 328 O GLU A 21 18.995 5.758 10.273 1.00 0.00 O ATOM 329 CB GLU A 21 15.940 5.135 9.336 1.00 0.00 C ATOM 330 CG GLU A 21 14.867 4.911 8.294 1.00 0.00 C ATOM 331 CD GLU A 21 13.509 5.331 8.789 1.00 0.00 C ATOM 332 OE1 GLU A 21 12.951 4.639 9.665 1.00 0.00 O ATOM 333 OE2 GLU A 21 12.991 6.365 8.318 1.00 0.00 O ATOM 0 H GLU A 21 16.372 2.817 8.628 1.00 0.00 H new ATOM 0 HA GLU A 21 17.685 5.277 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.650 4.624 10.254 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.989 6.199 9.566 1.00 0.00 H new ATOM 0 HG2 GLU A 21 15.114 5.471 7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 21 14.843 3.857 8.018 1.00 0.00 H new ATOM 340 N GLU A 22 18.244 3.738 10.953 1.00 0.00 N ATOM 341 CA GLU A 22 19.091 3.661 12.147 1.00 0.00 C ATOM 342 C GLU A 22 20.548 3.484 11.741 1.00 0.00 C ATOM 343 O GLU A 22 21.450 3.974 12.409 1.00 0.00 O ATOM 344 CB GLU A 22 18.644 2.478 13.043 1.00 0.00 C ATOM 345 CG GLU A 22 19.546 2.197 14.243 1.00 0.00 C ATOM 346 CD GLU A 22 19.558 3.311 15.257 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.494 3.612 15.827 1.00 0.00 O ATOM 348 OE2 GLU A 22 20.634 3.874 15.516 1.00 0.00 O ATOM 0 H GLU A 22 17.642 2.925 10.822 1.00 0.00 H new ATOM 0 HA GLU A 22 18.989 4.588 12.711 1.00 0.00 H new ATOM 0 HB2 GLU A 22 17.635 2.678 13.405 1.00 0.00 H new ATOM 0 HB3 GLU A 22 18.590 1.578 12.430 1.00 0.00 H new ATOM 0 HG2 GLU A 22 19.217 1.278 14.728 1.00 0.00 H new ATOM 0 HG3 GLU A 22 20.563 2.025 13.891 1.00 0.00 H new ATOM 355 N ALA A 23 20.765 2.852 10.596 1.00 0.00 N ATOM 356 CA ALA A 23 22.115 2.560 10.141 1.00 0.00 C ATOM 357 C ALA A 23 22.716 3.795 9.519 1.00 0.00 C ATOM 358 O ALA A 23 23.920 3.926 9.427 1.00 0.00 O ATOM 359 CB ALA A 23 22.126 1.396 9.149 1.00 0.00 C ATOM 0 H ALA A 23 20.027 2.533 9.968 1.00 0.00 H new ATOM 0 HA ALA A 23 22.715 2.263 11.001 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.149 1.202 8.827 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.721 0.505 9.629 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.515 1.650 8.283 1.00 0.00 H new ATOM 365 N GLU A 24 21.852 4.713 9.116 1.00 0.00 N ATOM 366 CA GLU A 24 22.291 5.974 8.540 1.00 0.00 C ATOM 367 C GLU A 24 22.901 6.832 9.635 1.00 0.00 C ATOM 368 O GLU A 24 23.957 7.443 9.455 1.00 0.00 O ATOM 369 CB GLU A 24 21.121 6.711 7.872 1.00 0.00 C ATOM 370 CG GLU A 24 21.486 8.074 7.318 1.00 0.00 C ATOM 371 CD GLU A 24 20.300 8.783 6.721 1.00 0.00 C ATOM 372 OE1 GLU A 24 19.520 9.390 7.484 1.00 0.00 O ATOM 373 OE2 GLU A 24 20.136 8.738 5.487 1.00 0.00 O ATOM 0 H GLU A 24 20.839 4.608 9.178 1.00 0.00 H new ATOM 0 HA GLU A 24 23.037 5.774 7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.731 6.094 7.063 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.317 6.829 8.599 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.910 8.686 8.114 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.259 7.960 6.558 1.00 0.00 H new ATOM 380 N LEU A 25 22.225 6.863 10.772 1.00 0.00 N ATOM 381 CA LEU A 25 22.702 7.597 11.933 1.00 0.00 C ATOM 382 C LEU A 25 23.963 6.950 12.486 1.00 0.00 C ATOM 383 O LEU A 25 24.901 7.638 12.888 1.00 0.00 O ATOM 384 CB LEU A 25 21.615 7.682 13.019 1.00 0.00 C ATOM 385 CG LEU A 25 20.615 8.854 12.898 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.850 8.809 11.583 1.00 0.00 C ATOM 387 CD2 LEU A 25 19.648 8.851 14.070 1.00 0.00 C ATOM 0 H LEU A 25 21.336 6.384 10.916 1.00 0.00 H new ATOM 0 HA LEU A 25 22.941 8.613 11.619 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.051 6.749 13.012 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.106 7.750 13.990 1.00 0.00 H new ATOM 0 HG LEU A 25 21.191 9.779 12.915 1.00 0.00 H new ATOM 0 HD11 LEU A 25 19.157 9.649 11.536 1.00 0.00 H new ATOM 0 HD12 LEU A 25 20.552 8.871 10.751 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.292 7.875 11.518 1.00 0.00 H new ATOM 0 HD21 LEU A 25 18.951 9.683 13.969 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.094 7.913 14.082 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.205 8.955 15.001 1.00 0.00 H new ATOM 399 N GLU A 26 23.991 5.624 12.477 1.00 0.00 N ATOM 400 CA GLU A 26 25.156 4.890 12.946 1.00 0.00 C ATOM 401 C GLU A 26 26.324 5.071 11.977 1.00 0.00 C ATOM 402 O GLU A 26 27.468 5.219 12.391 1.00 0.00 O ATOM 403 CB GLU A 26 24.837 3.404 13.142 1.00 0.00 C ATOM 404 CG GLU A 26 23.780 3.134 14.208 1.00 0.00 C ATOM 405 CD GLU A 26 23.703 1.676 14.597 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.077 1.348 15.741 1.00 0.00 O ATOM 407 OE2 GLU A 26 23.307 0.842 13.758 1.00 0.00 O ATOM 0 H GLU A 26 23.223 5.037 12.151 1.00 0.00 H new ATOM 0 HA GLU A 26 25.443 5.296 13.916 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.497 2.987 12.194 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.753 2.878 13.411 1.00 0.00 H new ATOM 0 HG2 GLU A 26 24.002 3.731 15.093 1.00 0.00 H new ATOM 0 HG3 GLU A 26 22.807 3.459 13.840 1.00 0.00 H new ATOM 414 N ARG A 27 26.015 5.085 10.687 1.00 0.00 N ATOM 415 CA ARG A 27 27.024 5.308 9.638 1.00 0.00 C ATOM 416 C ARG A 27 27.615 6.705 9.773 1.00 0.00 C ATOM 417 O ARG A 27 28.796 6.936 9.489 1.00 0.00 O ATOM 418 CB ARG A 27 26.395 5.140 8.241 1.00 0.00 C ATOM 419 CG ARG A 27 27.350 5.360 7.086 1.00 0.00 C ATOM 420 CD ARG A 27 26.651 5.142 5.752 1.00 0.00 C ATOM 421 NE ARG A 27 25.552 6.094 5.543 1.00 0.00 N ATOM 422 CZ ARG A 27 24.395 5.794 4.940 1.00 0.00 C ATOM 423 NH1 ARG A 27 24.151 4.552 4.539 1.00 0.00 N ATOM 424 NH2 ARG A 27 23.474 6.738 4.757 1.00 0.00 N ATOM 0 H ARG A 27 25.069 4.944 10.332 1.00 0.00 H new ATOM 0 HA ARG A 27 27.817 4.569 9.756 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.978 4.136 8.164 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.564 5.839 8.145 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.752 6.372 7.129 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.196 4.678 7.173 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.375 5.241 4.943 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.262 4.125 5.709 1.00 0.00 H new ATOM 0 HE ARG A 27 25.679 7.048 5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.847 3.821 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.268 4.328 4.080 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.650 7.691 5.076 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.593 6.508 4.297 1.00 0.00 H new ATOM 438 N LEU A 28 26.795 7.625 10.250 1.00 0.00 N ATOM 439 CA LEU A 28 27.216 9.004 10.429 1.00 0.00 C ATOM 440 C LEU A 28 28.033 9.133 11.707 1.00 0.00 C ATOM 441 O LEU A 28 28.816 10.066 11.871 1.00 0.00 O ATOM 442 CB LEU A 28 26.003 9.950 10.464 1.00 0.00 C ATOM 443 CG LEU A 28 26.326 11.446 10.474 1.00 0.00 C ATOM 444 CD1 LEU A 28 27.134 11.827 9.242 1.00 0.00 C ATOM 445 CD2 LEU A 28 25.048 12.263 10.546 1.00 0.00 C ATOM 0 H LEU A 28 25.829 7.441 10.522 1.00 0.00 H new ATOM 0 HA LEU A 28 27.838 9.290 9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 28 25.376 9.739 9.598 1.00 0.00 H new ATOM 0 HB3 LEU A 28 25.411 9.719 11.350 1.00 0.00 H new ATOM 0 HG LEU A 28 26.926 11.663 11.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 27.354 12.894 9.267 1.00 0.00 H new ATOM 0 HD12 LEU A 28 28.067 11.264 9.231 1.00 0.00 H new ATOM 0 HD13 LEU A 28 26.560 11.596 8.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 25.295 13.325 10.552 1.00 0.00 H new ATOM 0 HD22 LEU A 28 24.425 12.040 9.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 24.506 12.011 11.458 1.00 0.00 H new ATOM 457 N LYS A 29 27.851 8.184 12.610 1.00 0.00 N ATOM 458 CA LYS A 29 28.589 8.169 13.865 1.00 0.00 C ATOM 459 C LYS A 29 29.901 7.428 13.667 1.00 0.00 C ATOM 460 O LYS A 29 30.924 7.753 14.278 1.00 0.00 O ATOM 461 CB LYS A 29 27.770 7.488 14.979 1.00 0.00 C ATOM 462 CG LYS A 29 28.535 7.312 16.285 1.00 0.00 C ATOM 463 CD LYS A 29 27.772 6.433 17.266 1.00 0.00 C ATOM 464 CE LYS A 29 26.518 7.118 17.784 1.00 0.00 C ATOM 465 NZ LYS A 29 26.839 8.299 18.620 1.00 0.00 N ATOM 0 H LYS A 29 27.196 7.410 12.498 1.00 0.00 H new ATOM 0 HA LYS A 29 28.785 9.198 14.167 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.874 8.078 15.171 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.439 6.511 14.628 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.509 6.869 16.080 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.717 8.288 16.735 1.00 0.00 H new ATOM 0 HD2 LYS A 29 27.499 5.497 16.779 1.00 0.00 H new ATOM 0 HD3 LYS A 29 28.420 6.179 18.105 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.899 7.427 16.942 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.931 6.409 18.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.990 8.595 19.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.592 8.053 19.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.160 9.078 18.011 1.00 0.00 H new ATOM 479 N SER A 30 29.879 6.464 12.758 1.00 0.00 N ATOM 480 CA SER A 30 31.021 5.611 12.533 1.00 0.00 C ATOM 481 C SER A 30 32.073 6.346 11.738 1.00 0.00 C ATOM 482 O SER A 30 33.234 5.998 11.784 1.00 0.00 O ATOM 483 CB SER A 30 30.624 4.302 11.825 1.00 0.00 C ATOM 484 OG SER A 30 31.722 3.401 11.784 1.00 0.00 O ATOM 0 H SER A 30 29.075 6.258 12.165 1.00 0.00 H new ATOM 0 HA SER A 30 31.434 5.344 13.506 1.00 0.00 H new ATOM 0 HB2 SER A 30 29.787 3.839 12.348 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.287 4.519 10.811 1.00 0.00 H new ATOM 0 HG SER A 30 31.451 2.575 11.332 1.00 0.00 H new ATOM 490 N GLU A 31 31.659 7.379 11.018 1.00 0.00 N ATOM 491 CA GLU A 31 32.589 8.179 10.245 1.00 0.00 C ATOM 492 C GLU A 31 33.531 8.938 11.175 1.00 0.00 C ATOM 493 O GLU A 31 34.721 9.074 10.902 1.00 0.00 O ATOM 494 CB GLU A 31 31.835 9.155 9.345 1.00 0.00 C ATOM 495 CG GLU A 31 32.732 9.921 8.392 1.00 0.00 C ATOM 496 CD GLU A 31 33.569 9.002 7.526 1.00 0.00 C ATOM 497 OE1 GLU A 31 33.017 8.418 6.571 1.00 0.00 O ATOM 498 OE2 GLU A 31 34.782 8.866 7.790 1.00 0.00 O ATOM 0 H GLU A 31 30.686 7.680 10.955 1.00 0.00 H new ATOM 0 HA GLU A 31 33.179 7.513 9.615 1.00 0.00 H new ATOM 0 HB2 GLU A 31 31.093 8.604 8.768 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.291 9.865 9.968 1.00 0.00 H new ATOM 0 HG2 GLU A 31 32.120 10.559 7.755 1.00 0.00 H new ATOM 0 HG3 GLU A 31 33.389 10.577 8.963 1.00 0.00 H new