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 Single : A 13 GLN : amide:sc= -0.726 K(o=-0.73,f=-2.7!) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0438 (180deg=-0.258) USER MOD Single : A 17 ASN : amide:sc= 2 K(o=2,f=-0.15) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 2.584 -10.196 8.887 1.00 0.00 N ATOM 108 CA ALA A 8 3.920 -10.237 9.511 1.00 0.00 C ATOM 109 C ALA A 8 4.939 -9.643 8.562 1.00 0.00 C ATOM 110 O ALA A 8 5.923 -9.056 8.989 1.00 0.00 O ATOM 111 CB ALA A 8 4.332 -11.630 9.990 1.00 0.00 C ATOM 0 HA ALA A 8 3.875 -9.633 10.418 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.325 -11.582 10.437 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.617 -11.986 10.731 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.348 -12.316 9.143 1.00 0.00 H new ATOM 117 N ASP A 9 4.650 -9.746 7.257 1.00 0.00 N ATOM 118 CA ASP A 9 5.497 -9.130 6.222 1.00 0.00 C ATOM 119 C ASP A 9 5.542 -7.643 6.456 1.00 0.00 C ATOM 120 O ASP A 9 6.576 -7.000 6.314 1.00 0.00 O ATOM 121 CB ASP A 9 4.951 -9.375 4.803 1.00 0.00 C ATOM 122 CG ASP A 9 5.277 -10.737 4.240 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.470 -11.084 4.167 1.00 0.00 O ATOM 124 OD2 ASP A 9 4.341 -11.441 3.803 1.00 0.00 O ATOM 0 H ASP A 9 3.840 -10.248 6.893 1.00 0.00 H new ATOM 0 HA ASP A 9 6.487 -9.581 6.291 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.868 -9.250 4.816 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.352 -8.613 4.135 1.00 0.00 H new ATOM 129 N ALA A 10 4.392 -7.108 6.826 1.00 0.00 N ATOM 130 CA ALA A 10 4.241 -5.675 7.099 1.00 0.00 C ATOM 131 C ALA A 10 5.128 -5.240 8.252 1.00 0.00 C ATOM 132 O ALA A 10 5.635 -4.120 8.270 1.00 0.00 O ATOM 133 CB ALA A 10 2.783 -5.319 7.385 1.00 0.00 C ATOM 0 H ALA A 10 3.534 -7.646 6.948 1.00 0.00 H new ATOM 0 HA ALA A 10 4.555 -5.137 6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.702 -4.250 7.584 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.170 -5.575 6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.436 -5.877 8.255 1.00 0.00 H new ATOM 139 N GLU A 11 5.336 -6.135 9.200 1.00 0.00 N ATOM 140 CA GLU A 11 6.176 -5.831 10.344 1.00 0.00 C ATOM 141 C GLU A 11 7.632 -5.972 9.951 1.00 0.00 C ATOM 142 O GLU A 11 8.514 -5.346 10.533 1.00 0.00 O ATOM 143 CB GLU A 11 5.851 -6.739 11.528 1.00 0.00 C ATOM 144 CG GLU A 11 4.422 -6.610 12.032 1.00 0.00 C ATOM 145 CD GLU A 11 4.203 -7.354 13.328 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.249 -8.596 13.316 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.990 -6.695 14.370 1.00 0.00 O ATOM 0 H GLU A 11 4.937 -7.074 9.201 1.00 0.00 H new ATOM 0 HA GLU A 11 5.982 -4.805 10.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.031 -7.774 11.239 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.536 -6.512 12.345 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.183 -5.556 12.176 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.736 -6.992 11.276 1.00 0.00 H new ATOM 154 N LEU A 12 7.870 -6.780 8.929 1.00 0.00 N ATOM 155 CA LEU A 12 9.211 -6.972 8.400 1.00 0.00 C ATOM 156 C LEU A 12 9.620 -5.702 7.688 1.00 0.00 C ATOM 157 O LEU A 12 10.731 -5.218 7.843 1.00 0.00 O ATOM 158 CB LEU A 12 9.270 -8.159 7.414 1.00 0.00 C ATOM 159 CG LEU A 12 8.619 -9.475 7.867 1.00 0.00 C ATOM 160 CD1 LEU A 12 8.954 -10.601 6.914 1.00 0.00 C ATOM 161 CD2 LEU A 12 9.010 -9.827 9.287 1.00 0.00 C ATOM 0 H LEU A 12 7.148 -7.316 8.448 1.00 0.00 H new ATOM 0 HA LEU A 12 9.889 -7.196 9.224 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.796 -7.850 6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.317 -8.359 7.187 1.00 0.00 H new ATOM 0 HG LEU A 12 7.539 -9.331 7.852 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.481 -11.521 7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.588 -10.355 5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.035 -10.739 6.880 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.532 -10.763 9.575 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.093 -9.938 9.349 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.688 -9.033 9.961 1.00 0.00 H new ATOM 173 N GLN A 13 8.679 -5.161 6.916 1.00 0.00 N ATOM 174 CA GLN A 13 8.868 -3.901 6.194 1.00 0.00 C ATOM 175 C GLN A 13 9.053 -2.751 7.181 1.00 0.00 C ATOM 176 O GLN A 13 9.700 -1.742 6.876 1.00 0.00 O ATOM 177 CB GLN A 13 7.652 -3.625 5.303 1.00 0.00 C ATOM 178 CG GLN A 13 7.432 -4.668 4.219 1.00 0.00 C ATOM 179 CD GLN A 13 6.068 -4.558 3.566 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.109 -5.209 3.988 1.00 0.00 O ATOM 181 NE2 GLN A 13 5.962 -3.728 2.553 1.00 0.00 N ATOM 0 H GLN A 13 7.762 -5.584 6.772 1.00 0.00 H new ATOM 0 HA GLN A 13 9.760 -3.982 5.573 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.761 -3.572 5.928 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.772 -2.648 4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.204 -4.562 3.457 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.544 -5.663 4.650 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.778 -3.207 2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.063 -3.605 2.087 1.00 0.00 H new ATOM 190 N ARG A 14 8.494 -2.924 8.368 1.00 0.00 N ATOM 191 CA ARG A 14 8.581 -1.917 9.416 1.00 0.00 C ATOM 192 C ARG A 14 9.947 -1.988 10.083 1.00 0.00 C ATOM 193 O ARG A 14 10.650 -0.985 10.176 1.00 0.00 O ATOM 194 CB ARG A 14 7.454 -2.111 10.458 1.00 0.00 C ATOM 195 CG ARG A 14 7.404 -1.054 11.561 1.00 0.00 C ATOM 196 CD ARG A 14 6.985 0.312 11.030 1.00 0.00 C ATOM 197 NE ARG A 14 8.113 1.080 10.493 1.00 0.00 N ATOM 198 CZ ARG A 14 8.005 2.007 9.535 1.00 0.00 C ATOM 199 NH1 ARG A 14 6.846 2.200 8.917 1.00 0.00 N ATOM 200 NH2 ARG A 14 9.060 2.732 9.193 1.00 0.00 N ATOM 0 H ARG A 14 7.971 -3.759 8.632 1.00 0.00 H new ATOM 0 HA ARG A 14 8.456 -0.931 8.968 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.496 -2.117 9.938 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.572 -3.091 10.920 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.705 -1.371 12.335 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.384 -0.974 12.031 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.236 0.180 10.249 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.513 0.880 11.832 1.00 0.00 H new ATOM 0 HE ARG A 14 9.040 0.895 10.875 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.033 1.640 9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.769 2.908 8.187 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.954 2.583 9.660 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.978 3.439 8.462 1.00 0.00 H new ATOM 214 N LEU A 15 10.329 -3.190 10.515 1.00 0.00 N ATOM 215 CA LEU A 15 11.612 -3.409 11.171 1.00 0.00 C ATOM 216 C LEU A 15 12.762 -3.115 10.218 1.00 0.00 C ATOM 217 O LEU A 15 13.747 -2.490 10.602 1.00 0.00 O ATOM 218 CB LEU A 15 11.711 -4.850 11.686 1.00 0.00 C ATOM 219 CG LEU A 15 13.014 -5.215 12.404 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.195 -4.376 13.659 1.00 0.00 C ATOM 221 CD2 LEU A 15 13.039 -6.698 12.741 1.00 0.00 C ATOM 0 H LEU A 15 9.761 -4.032 10.420 1.00 0.00 H new ATOM 0 HA LEU A 15 11.681 -2.727 12.018 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.880 -5.030 12.368 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.582 -5.527 10.842 1.00 0.00 H new ATOM 0 HG LEU A 15 13.845 -5.000 11.732 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.127 -4.654 14.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.228 -3.320 13.389 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.360 -4.552 14.338 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.972 -6.940 13.251 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.198 -6.938 13.391 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.966 -7.281 11.823 1.00 0.00 H new ATOM 233 N LYS A 16 12.619 -3.566 8.974 1.00 0.00 N ATOM 234 CA LYS A 16 13.643 -3.356 7.943 1.00 0.00 C ATOM 235 C LYS A 16 13.978 -1.881 7.802 1.00 0.00 C ATOM 236 O LYS A 16 15.144 -1.508 7.721 1.00 0.00 O ATOM 237 CB LYS A 16 13.182 -3.926 6.588 1.00 0.00 C ATOM 238 CG LYS A 16 14.162 -3.705 5.449 1.00 0.00 C ATOM 239 CD LYS A 16 13.669 -4.360 4.170 1.00 0.00 C ATOM 240 CE LYS A 16 14.612 -4.097 3.010 1.00 0.00 C ATOM 241 NZ LYS A 16 14.729 -2.651 2.707 1.00 0.00 N ATOM 0 H LYS A 16 11.801 -4.082 8.650 1.00 0.00 H new ATOM 0 HA LYS A 16 14.542 -3.887 8.256 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.007 -4.996 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.227 -3.473 6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.299 -2.636 5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.136 -4.113 5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.572 -5.435 4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.676 -3.982 3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.597 -4.499 3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.255 -4.625 2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.166 -2.527 1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.783 -2.219 2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.320 -2.192 3.429 1.00 0.00 H new ATOM 255 N ASN A 17 12.952 -1.044 7.795 1.00 0.00 N ATOM 256 CA ASN A 17 13.159 0.397 7.668 1.00 0.00 C ATOM 257 C ASN A 17 13.888 0.947 8.884 1.00 0.00 C ATOM 258 O ASN A 17 14.892 1.654 8.754 1.00 0.00 O ATOM 259 CB ASN A 17 11.828 1.148 7.485 1.00 0.00 C ATOM 260 CG ASN A 17 12.045 2.642 7.322 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.209 3.137 6.205 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.043 3.370 8.423 1.00 0.00 N ATOM 0 H ASN A 17 11.976 -1.330 7.875 1.00 0.00 H new ATOM 0 HA ASN A 17 13.769 0.555 6.779 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.307 0.758 6.610 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.185 0.965 8.346 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.180 4.379 8.367 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.904 2.923 9.329 1.00 0.00 H new ATOM 269 N GLU A 18 13.389 0.601 10.066 1.00 0.00 N ATOM 270 CA GLU A 18 13.956 1.090 11.318 1.00 0.00 C ATOM 271 C GLU A 18 15.407 0.664 11.458 1.00 0.00 C ATOM 272 O GLU A 18 16.266 1.460 11.839 1.00 0.00 O ATOM 273 CB GLU A 18 13.150 0.576 12.513 1.00 0.00 C ATOM 274 CG GLU A 18 11.651 0.801 12.397 1.00 0.00 C ATOM 275 CD GLU A 18 11.294 2.220 12.022 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.172 3.071 12.933 1.00 0.00 O ATOM 277 OE2 GLU A 18 11.115 2.489 10.819 1.00 0.00 O ATOM 0 H GLU A 18 12.588 -0.020 10.183 1.00 0.00 H new ATOM 0 HA GLU A 18 13.910 2.179 11.301 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.338 -0.491 12.632 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.511 1.066 13.418 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.244 0.120 11.649 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.177 0.552 13.347 1.00 0.00 H new ATOM 284 N ARG A 19 15.673 -0.588 11.130 1.00 0.00 N ATOM 285 CA ARG A 19 17.018 -1.142 11.219 1.00 0.00 C ATOM 286 C ARG A 19 17.927 -0.501 10.181 1.00 0.00 C ATOM 287 O ARG A 19 19.084 -0.174 10.466 1.00 0.00 O ATOM 288 CB ARG A 19 16.994 -2.664 11.026 1.00 0.00 C ATOM 289 CG ARG A 19 18.336 -3.334 11.235 1.00 0.00 C ATOM 290 CD ARG A 19 18.229 -4.828 11.028 1.00 0.00 C ATOM 291 NE ARG A 19 19.455 -5.526 11.396 1.00 0.00 N ATOM 292 CZ ARG A 19 19.520 -6.833 11.645 1.00 0.00 C ATOM 293 NH1 ARG A 19 18.432 -7.590 11.519 1.00 0.00 N ATOM 294 NH2 ARG A 19 20.669 -7.383 12.012 1.00 0.00 N ATOM 0 H ARG A 19 14.970 -1.248 10.796 1.00 0.00 H new ATOM 0 HA ARG A 19 17.408 -0.924 12.213 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.272 -3.096 11.719 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.642 -2.886 10.019 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.067 -2.918 10.542 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.698 -3.127 12.242 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.400 -5.216 11.620 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.997 -5.032 9.983 1.00 0.00 H new ATOM 0 HE ARG A 19 20.314 -4.981 11.467 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.548 -7.169 11.232 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.482 -8.591 11.710 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.505 -6.805 12.104 1.00 0.00 H new ATOM 0 HH22 ARG A 19 20.717 -8.384 12.202 1.00 0.00 H new ATOM 308 N HIS A 20 17.394 -0.300 8.985 1.00 0.00 N ATOM 309 CA HIS A 20 18.165 0.298 7.903 1.00 0.00 C ATOM 310 C HIS A 20 18.562 1.725 8.250 1.00 0.00 C ATOM 311 O HIS A 20 19.728 2.085 8.142 1.00 0.00 O ATOM 312 CB HIS A 20 17.401 0.267 6.565 1.00 0.00 C ATOM 313 CG HIS A 20 18.198 0.798 5.408 1.00 0.00 C ATOM 314 ND1 HIS A 20 17.975 2.035 4.842 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.229 0.254 4.717 1.00 0.00 C ATOM 316 CE1 HIS A 20 18.828 2.234 3.862 1.00 0.00 C ATOM 317 NE2 HIS A 20 19.604 1.169 3.760 1.00 0.00 N ATOM 0 H HIS A 20 16.434 -0.541 8.739 1.00 0.00 H new ATOM 0 HA HIS A 20 19.067 -0.301 7.782 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.102 -0.759 6.350 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.486 0.851 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.673 -0.716 4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 20 18.885 3.118 3.245 1.00 0.00 H new ATOM 0 HE2 HIS A 20 20.357 1.046 3.083 1.00 0.00 H new ATOM 325 N GLU A 21 17.602 2.527 8.715 1.00 0.00 N ATOM 326 CA GLU A 21 17.886 3.923 9.046 1.00 0.00 C ATOM 327 C GLU A 21 18.779 4.015 10.277 1.00 0.00 C ATOM 328 O GLU A 21 19.502 4.997 10.460 1.00 0.00 O ATOM 329 CB GLU A 21 16.596 4.731 9.278 1.00 0.00 C ATOM 330 CG GLU A 21 15.712 4.882 8.046 1.00 0.00 C ATOM 331 CD GLU A 21 14.675 5.980 8.212 1.00 0.00 C ATOM 332 OE1 GLU A 21 13.486 5.667 8.452 1.00 0.00 O ATOM 333 OE2 GLU A 21 15.048 7.166 8.116 1.00 0.00 O ATOM 0 H GLU A 21 16.636 2.239 8.869 1.00 0.00 H new ATOM 0 HA GLU A 21 18.407 4.354 8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 16.018 4.249 10.067 1.00 0.00 H new ATOM 0 HB3 GLU A 21 16.865 5.723 9.640 1.00 0.00 H new ATOM 0 HG2 GLU A 21 16.335 5.102 7.179 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.208 3.937 7.845 1.00 0.00 H new ATOM 340 N GLU A 22 18.754 2.979 11.098 1.00 0.00 N ATOM 341 CA GLU A 22 19.550 2.961 12.316 1.00 0.00 C ATOM 342 C GLU A 22 21.025 2.806 11.982 1.00 0.00 C ATOM 343 O GLU A 22 21.877 3.504 12.544 1.00 0.00 O ATOM 344 CB GLU A 22 19.090 1.850 13.271 1.00 0.00 C ATOM 345 CG GLU A 22 19.813 1.851 14.607 1.00 0.00 C ATOM 346 CD GLU A 22 19.205 0.881 15.586 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.302 1.290 16.349 1.00 0.00 O ATOM 348 OE2 GLU A 22 19.610 -0.299 15.595 1.00 0.00 O ATOM 0 H GLU A 22 18.193 2.141 10.945 1.00 0.00 H new ATOM 0 HA GLU A 22 19.405 3.914 12.825 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.020 1.956 13.448 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.239 0.884 12.788 1.00 0.00 H new ATOM 0 HG2 GLU A 22 20.861 1.597 14.451 1.00 0.00 H new ATOM 0 HG3 GLU A 22 19.788 2.855 15.031 1.00 0.00 H new ATOM 355 N ALA A 23 21.334 1.915 11.041 1.00 0.00 N ATOM 356 CA ALA A 23 22.720 1.700 10.631 1.00 0.00 C ATOM 357 C ALA A 23 23.223 2.881 9.815 1.00 0.00 C ATOM 358 O ALA A 23 24.419 3.201 9.837 1.00 0.00 O ATOM 359 CB ALA A 23 22.867 0.398 9.840 1.00 0.00 C ATOM 0 H ALA A 23 20.651 1.336 10.553 1.00 0.00 H new ATOM 0 HA ALA A 23 23.328 1.615 11.532 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.909 0.265 9.549 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.554 -0.442 10.460 1.00 0.00 H new ATOM 0 HB3 ALA A 23 22.243 0.442 8.947 1.00 0.00 H new ATOM 365 N GLU A 24 22.304 3.548 9.114 1.00 0.00 N ATOM 366 CA GLU A 24 22.655 4.719 8.320 1.00 0.00 C ATOM 367 C GLU A 24 23.059 5.854 9.247 1.00 0.00 C ATOM 368 O GLU A 24 23.940 6.657 8.927 1.00 0.00 O ATOM 369 CB GLU A 24 21.481 5.168 7.436 1.00 0.00 C ATOM 370 CG GLU A 24 21.021 4.132 6.420 1.00 0.00 C ATOM 371 CD GLU A 24 22.123 3.693 5.489 1.00 0.00 C ATOM 372 OE1 GLU A 24 22.530 4.492 4.626 1.00 0.00 O ATOM 373 OE2 GLU A 24 22.590 2.540 5.610 1.00 0.00 O ATOM 0 H GLU A 24 21.316 3.296 9.082 1.00 0.00 H new ATOM 0 HA GLU A 24 23.487 4.454 7.668 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.639 5.428 8.077 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.769 6.075 6.905 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.630 3.262 6.947 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.200 4.545 5.834 1.00 0.00 H new ATOM 380 N LEU A 25 22.420 5.897 10.412 1.00 0.00 N ATOM 381 CA LEU A 25 22.712 6.908 11.404 1.00 0.00 C ATOM 382 C LEU A 25 24.067 6.637 12.025 1.00 0.00 C ATOM 383 O LEU A 25 24.882 7.541 12.168 1.00 0.00 O ATOM 384 CB LEU A 25 21.632 6.926 12.486 1.00 0.00 C ATOM 385 CG LEU A 25 21.761 8.033 13.535 1.00 0.00 C ATOM 386 CD1 LEU A 25 21.627 9.402 12.889 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.722 7.853 14.626 1.00 0.00 C ATOM 0 H LEU A 25 21.693 5.236 10.687 1.00 0.00 H new ATOM 0 HA LEU A 25 22.728 7.883 10.918 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.660 7.021 12.002 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.640 5.964 12.997 1.00 0.00 H new ATOM 0 HG LEU A 25 22.751 7.965 13.987 1.00 0.00 H new ATOM 0 HD11 LEU A 25 21.722 10.175 13.652 1.00 0.00 H new ATOM 0 HD12 LEU A 25 22.411 9.531 12.143 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.652 9.484 12.409 1.00 0.00 H new ATOM 0 HD21 LEU A 25 20.828 8.648 15.364 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.724 7.894 14.189 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.867 6.887 15.110 1.00 0.00 H new ATOM 399 N GLU A 26 24.295 5.376 12.402 1.00 0.00 N ATOM 400 CA GLU A 26 25.579 4.955 12.970 1.00 0.00 C ATOM 401 C GLU A 26 26.736 5.391 12.072 1.00 0.00 C ATOM 402 O GLU A 26 27.746 5.909 12.549 1.00 0.00 O ATOM 403 CB GLU A 26 25.626 3.439 13.153 1.00 0.00 C ATOM 404 CG GLU A 26 26.925 2.955 13.777 1.00 0.00 C ATOM 405 CD GLU A 26 27.144 1.475 13.611 1.00 0.00 C ATOM 406 OE1 GLU A 26 27.381 1.035 12.470 1.00 0.00 O ATOM 407 OE2 GLU A 26 27.115 0.747 14.618 1.00 0.00 O ATOM 0 H GLU A 26 23.606 4.628 12.324 1.00 0.00 H new ATOM 0 HA GLU A 26 25.679 5.433 13.944 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.790 3.128 13.780 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.493 2.958 12.184 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.760 3.493 13.327 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.924 3.199 14.839 1.00 0.00 H new ATOM 414 N ARG A 27 26.569 5.197 10.770 1.00 0.00 N ATOM 415 CA ARG A 27 27.599 5.578 9.800 1.00 0.00 C ATOM 416 C ARG A 27 27.826 7.084 9.825 1.00 0.00 C ATOM 417 O ARG A 27 28.953 7.551 9.692 1.00 0.00 O ATOM 418 CB ARG A 27 27.217 5.142 8.381 1.00 0.00 C ATOM 419 CG ARG A 27 28.325 5.346 7.356 1.00 0.00 C ATOM 420 CD ARG A 27 27.816 5.116 5.945 1.00 0.00 C ATOM 421 NE ARG A 27 27.125 3.832 5.821 1.00 0.00 N ATOM 422 CZ ARG A 27 25.838 3.700 5.496 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.100 4.773 5.231 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.287 2.499 5.437 1.00 0.00 N ATOM 0 H ARG A 27 25.734 4.780 10.358 1.00 0.00 H new ATOM 0 HA ARG A 27 28.520 5.069 10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.939 4.088 8.397 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.335 5.699 8.065 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.722 6.358 7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 27 29.148 4.662 7.565 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.138 5.923 5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.652 5.148 5.247 1.00 0.00 H new ATOM 0 HE ARG A 27 27.662 2.983 5.994 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.517 5.703 5.276 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.116 4.667 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.846 1.671 5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.303 2.401 5.188 1.00 0.00 H new ATOM 438 N LEU A 28 26.758 7.835 10.067 1.00 0.00 N ATOM 439 CA LEU A 28 26.838 9.295 10.068 1.00 0.00 C ATOM 440 C LEU A 28 27.453 9.776 11.375 1.00 0.00 C ATOM 441 O LEU A 28 28.030 10.853 11.447 1.00 0.00 O ATOM 442 CB LEU A 28 25.443 9.925 9.866 1.00 0.00 C ATOM 443 CG LEU A 28 25.407 11.455 9.759 1.00 0.00 C ATOM 444 CD1 LEU A 28 26.203 11.930 8.554 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.970 11.949 9.680 1.00 0.00 C ATOM 0 H LEU A 28 25.830 7.462 10.264 1.00 0.00 H new ATOM 0 HA LEU A 28 27.471 9.608 9.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 25.005 9.507 8.960 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.806 9.623 10.697 1.00 0.00 H new ATOM 0 HG LEU A 28 25.867 11.872 10.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.164 13.018 8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.240 11.609 8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.777 11.504 7.646 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.963 13.036 9.605 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.486 11.521 8.802 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.431 11.644 10.577 1.00 0.00 H new ATOM 457 N LYS A 29 27.335 8.947 12.405 1.00 0.00 N ATOM 458 CA LYS A 29 27.919 9.246 13.706 1.00 0.00 C ATOM 459 C LYS A 29 29.410 8.946 13.663 1.00 0.00 C ATOM 460 O LYS A 29 30.208 9.570 14.364 1.00 0.00 O ATOM 461 CB LYS A 29 27.252 8.408 14.812 1.00 0.00 C ATOM 462 CG LYS A 29 25.765 8.689 15.010 1.00 0.00 C ATOM 463 CD LYS A 29 25.100 7.615 15.871 1.00 0.00 C ATOM 464 CE LYS A 29 25.675 7.570 17.283 1.00 0.00 C ATOM 465 NZ LYS A 29 25.171 8.678 18.135 1.00 0.00 N ATOM 0 H LYS A 29 26.837 8.058 12.363 1.00 0.00 H new ATOM 0 HA LYS A 29 27.757 10.300 13.932 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.381 7.351 14.577 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.772 8.591 15.752 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.638 9.664 15.481 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.271 8.736 14.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.028 7.806 15.923 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.228 6.642 15.397 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.422 6.616 17.745 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.763 7.621 17.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.590 8.604 19.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.434 9.590 17.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.135 8.616 18.208 1.00 0.00 H new ATOM 479 N SER A 30 29.774 7.993 12.814 1.00 0.00 N ATOM 480 CA SER A 30 31.161 7.588 12.649 1.00 0.00 C ATOM 481 C SER A 30 31.904 8.589 11.771 1.00 0.00 C ATOM 482 O SER A 30 32.935 9.133 12.171 1.00 0.00 O ATOM 483 CB SER A 30 31.241 6.172 12.040 1.00 0.00 C ATOM 484 OG SER A 30 32.585 5.752 11.879 1.00 0.00 O ATOM 0 H SER A 30 29.118 7.482 12.223 1.00 0.00 H new ATOM 0 HA SER A 30 31.636 7.568 13.630 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.713 5.468 12.683 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.737 6.161 11.074 1.00 0.00 H new ATOM 0 HG SER A 30 32.602 4.851 11.493 1.00 0.00 H new ATOM 490 N GLU A 31 31.357 8.854 10.582 1.00 0.00 N ATOM 491 CA GLU A 31 31.968 9.792 9.639 1.00 0.00 C ATOM 492 C GLU A 31 32.041 11.193 10.238 1.00 0.00 C ATOM 493 O GLU A 31 32.876 12.009 9.845 1.00 0.00 O ATOM 494 CB GLU A 31 31.186 9.815 8.325 1.00 0.00 C ATOM 495 CG GLU A 31 31.133 8.466 7.626 1.00 0.00 C ATOM 496 CD GLU A 31 30.353 8.506 6.332 1.00 0.00 C ATOM 497 OE1 GLU A 31 29.118 8.372 6.373 1.00 0.00 O ATOM 498 OE2 GLU A 31 30.979 8.660 5.257 1.00 0.00 O ATOM 0 H GLU A 31 30.490 8.431 10.250 1.00 0.00 H new ATOM 0 HA GLU A 31 32.984 9.455 9.434 1.00 0.00 H new ATOM 0 HB2 GLU A 31 30.169 10.153 8.523 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.639 10.545 7.654 1.00 0.00 H new ATOM 0 HG2 GLU A 31 32.149 8.128 7.422 1.00 0.00 H new ATOM 0 HG3 GLU A 31 30.681 7.733 8.295 1.00 0.00 H new