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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.447 X(o=-0.45,f=-0.43) USER MOD Single : A 20 HIS : no HD1:sc= -0.0872 X(o=-0.087,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 0.0132 (180deg=-0.034) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.314 -8.935 9.045 1.00 0.00 N ATOM 108 CA ALA A 8 2.517 -9.161 9.824 1.00 0.00 C ATOM 109 C ALA A 8 3.743 -8.880 8.973 1.00 0.00 C ATOM 110 O ALA A 8 4.807 -8.521 9.484 1.00 0.00 O ATOM 111 CB ALA A 8 2.551 -10.585 10.360 1.00 0.00 C ATOM 0 HA ALA A 8 2.516 -8.481 10.676 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.461 -10.733 10.941 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.682 -10.755 10.996 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.534 -11.288 9.527 1.00 0.00 H new ATOM 117 N ASP A 9 3.571 -9.011 7.663 1.00 0.00 N ATOM 118 CA ASP A 9 4.665 -8.801 6.705 1.00 0.00 C ATOM 119 C ASP A 9 5.068 -7.336 6.671 1.00 0.00 C ATOM 120 O ASP A 9 6.246 -7.003 6.602 1.00 0.00 O ATOM 121 CB ASP A 9 4.261 -9.274 5.295 1.00 0.00 C ATOM 122 CG ASP A 9 5.376 -9.116 4.279 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.233 -10.020 4.184 1.00 0.00 O ATOM 124 OD2 ASP A 9 5.387 -8.100 3.553 1.00 0.00 O ATOM 0 H ASP A 9 2.682 -9.263 7.232 1.00 0.00 H new ATOM 0 HA ASP A 9 5.519 -9.393 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.963 -10.321 5.340 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.390 -8.709 4.963 1.00 0.00 H new ATOM 129 N ALA A 10 4.079 -6.467 6.748 1.00 0.00 N ATOM 130 CA ALA A 10 4.316 -5.023 6.725 1.00 0.00 C ATOM 131 C ALA A 10 5.085 -4.562 7.959 1.00 0.00 C ATOM 132 O ALA A 10 5.786 -3.554 7.916 1.00 0.00 O ATOM 133 CB ALA A 10 3.004 -4.249 6.595 1.00 0.00 C ATOM 0 H ALA A 10 3.097 -6.730 6.828 1.00 0.00 H new ATOM 0 HA ALA A 10 4.928 -4.812 5.848 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.213 -3.179 6.581 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.504 -4.534 5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.359 -4.482 7.442 1.00 0.00 H new ATOM 139 N GLU A 11 4.981 -5.315 9.049 1.00 0.00 N ATOM 140 CA GLU A 11 5.676 -4.946 10.278 1.00 0.00 C ATOM 141 C GLU A 11 7.123 -5.395 10.209 1.00 0.00 C ATOM 142 O GLU A 11 8.037 -4.633 10.530 1.00 0.00 O ATOM 143 CB GLU A 11 4.994 -5.535 11.523 1.00 0.00 C ATOM 144 CG GLU A 11 5.704 -5.181 12.818 1.00 0.00 C ATOM 145 CD GLU A 11 4.993 -5.703 14.040 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.169 -4.959 14.614 1.00 0.00 O ATOM 147 OE2 GLU A 11 5.256 -6.857 14.439 1.00 0.00 O ATOM 0 H GLU A 11 4.431 -6.172 9.108 1.00 0.00 H new ATOM 0 HA GLU A 11 5.636 -3.860 10.368 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.966 -5.176 11.570 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.949 -6.620 11.426 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.716 -5.584 12.793 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.794 -4.097 12.892 1.00 0.00 H new ATOM 154 N LEU A 12 7.327 -6.629 9.773 1.00 0.00 N ATOM 155 CA LEU A 12 8.676 -7.162 9.618 1.00 0.00 C ATOM 156 C LEU A 12 9.449 -6.366 8.565 1.00 0.00 C ATOM 157 O LEU A 12 10.675 -6.253 8.632 1.00 0.00 O ATOM 158 CB LEU A 12 8.668 -8.689 9.309 1.00 0.00 C ATOM 159 CG LEU A 12 7.960 -9.172 8.022 1.00 0.00 C ATOM 160 CD1 LEU A 12 8.834 -8.980 6.795 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.551 -10.632 8.159 1.00 0.00 C ATOM 0 H LEU A 12 6.582 -7.278 9.521 1.00 0.00 H new ATOM 0 HA LEU A 12 9.194 -7.047 10.570 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.704 -9.025 9.265 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.204 -9.197 10.154 1.00 0.00 H new ATOM 0 HG LEU A 12 7.066 -8.564 7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.302 -9.331 5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.072 -7.923 6.679 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.757 -9.548 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.054 -10.958 7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.437 -11.244 8.328 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.869 -10.741 9.002 1.00 0.00 H new ATOM 173 N GLN A 13 8.721 -5.795 7.607 1.00 0.00 N ATOM 174 CA GLN A 13 9.337 -4.956 6.583 1.00 0.00 C ATOM 175 C GLN A 13 9.661 -3.585 7.163 1.00 0.00 C ATOM 176 O GLN A 13 10.699 -3.003 6.859 1.00 0.00 O ATOM 177 CB GLN A 13 8.439 -4.822 5.349 1.00 0.00 C ATOM 178 CG GLN A 13 9.106 -4.099 4.190 1.00 0.00 C ATOM 179 CD GLN A 13 8.278 -4.147 2.930 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.395 -5.080 2.138 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.447 -3.147 2.727 1.00 0.00 N ATOM 0 H GLN A 13 7.710 -5.898 7.519 1.00 0.00 H new ATOM 0 HA GLN A 13 10.261 -5.436 6.262 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.135 -5.816 5.021 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.531 -4.287 5.627 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.282 -3.059 4.467 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.081 -4.547 3.998 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.381 -2.392 3.410 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.869 -3.127 1.887 1.00 0.00 H new ATOM 190 N ARG A 14 8.771 -3.082 8.015 1.00 0.00 N ATOM 191 CA ARG A 14 9.002 -1.804 8.705 1.00 0.00 C ATOM 192 C ARG A 14 10.238 -1.948 9.587 1.00 0.00 C ATOM 193 O ARG A 14 11.040 -1.026 9.722 1.00 0.00 O ATOM 194 CB ARG A 14 7.756 -1.401 9.549 1.00 0.00 C ATOM 195 CG ARG A 14 7.850 -0.036 10.251 1.00 0.00 C ATOM 196 CD ARG A 14 8.672 -0.100 11.537 1.00 0.00 C ATOM 197 NE ARG A 14 8.114 -1.052 12.504 1.00 0.00 N ATOM 198 CZ ARG A 14 8.798 -1.586 13.527 1.00 0.00 C ATOM 199 NH1 ARG A 14 10.078 -1.273 13.713 1.00 0.00 N ATOM 200 NH2 ARG A 14 8.196 -2.430 14.363 1.00 0.00 N ATOM 0 H ARG A 14 7.886 -3.533 8.247 1.00 0.00 H new ATOM 0 HA ARG A 14 9.167 -1.012 7.974 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.882 -1.396 8.897 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.586 -2.168 10.304 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.298 0.689 9.572 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.846 0.321 10.482 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.696 -0.386 11.298 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.715 0.891 11.989 1.00 0.00 H new ATOM 0 HE ARG A 14 7.138 -1.327 12.391 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.542 -0.625 13.077 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.595 -1.681 14.492 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.214 -2.671 14.226 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.717 -2.836 15.141 1.00 0.00 H new ATOM 214 N LEU A 15 10.371 -3.124 10.174 1.00 0.00 N ATOM 215 CA LEU A 15 11.515 -3.463 11.003 1.00 0.00 C ATOM 216 C LEU A 15 12.800 -3.407 10.174 1.00 0.00 C ATOM 217 O LEU A 15 13.840 -2.945 10.643 1.00 0.00 O ATOM 218 CB LEU A 15 11.325 -4.862 11.584 1.00 0.00 C ATOM 219 CG LEU A 15 12.418 -5.354 12.521 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.442 -4.528 13.797 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.210 -6.824 12.831 1.00 0.00 C ATOM 0 H LEU A 15 9.686 -3.875 10.089 1.00 0.00 H new ATOM 0 HA LEU A 15 11.595 -2.743 11.818 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.377 -4.884 12.122 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.239 -5.567 10.758 1.00 0.00 H new ATOM 0 HG LEU A 15 13.384 -5.236 12.029 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.230 -4.896 14.454 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.633 -3.483 13.551 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.480 -4.612 14.303 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.996 -7.169 13.502 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.240 -6.962 13.308 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.244 -7.399 11.906 1.00 0.00 H new ATOM 233 N LYS A 16 12.700 -3.862 8.928 1.00 0.00 N ATOM 234 CA LYS A 16 13.835 -3.842 8.000 1.00 0.00 C ATOM 235 C LYS A 16 14.208 -2.400 7.671 1.00 0.00 C ATOM 236 O LYS A 16 15.391 -2.052 7.571 1.00 0.00 O ATOM 237 CB LYS A 16 13.495 -4.605 6.705 1.00 0.00 C ATOM 238 CG LYS A 16 14.657 -4.732 5.735 1.00 0.00 C ATOM 239 CD LYS A 16 14.230 -5.426 4.452 1.00 0.00 C ATOM 240 CE LYS A 16 15.396 -5.580 3.495 1.00 0.00 C ATOM 241 NZ LYS A 16 14.990 -6.197 2.206 1.00 0.00 N ATOM 0 H LYS A 16 11.843 -4.251 8.534 1.00 0.00 H new ATOM 0 HA LYS A 16 14.682 -4.335 8.478 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.143 -5.603 6.966 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.671 -4.098 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.050 -3.742 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.465 -5.294 6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.817 -6.407 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.436 -4.853 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.838 -4.602 3.304 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.167 -6.193 3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.820 -6.282 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.592 -7.141 2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.273 -5.600 1.746 1.00 0.00 H new ATOM 255 N ASN A 17 13.187 -1.559 7.537 1.00 0.00 N ATOM 256 CA ASN A 17 13.384 -0.141 7.242 1.00 0.00 C ATOM 257 C ASN A 17 14.045 0.527 8.427 1.00 0.00 C ATOM 258 O ASN A 17 15.029 1.249 8.281 1.00 0.00 O ATOM 259 CB ASN A 17 12.050 0.563 6.963 1.00 0.00 C ATOM 260 CG ASN A 17 11.263 -0.041 5.818 1.00 0.00 C ATOM 261 OD1 ASN A 17 11.825 -0.617 4.889 1.00 0.00 O ATOM 262 ND2 ASN A 17 9.954 0.105 5.873 1.00 0.00 N ATOM 0 H ASN A 17 12.209 -1.836 7.628 1.00 0.00 H new ATOM 0 HA ASN A 17 14.011 -0.064 6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.440 0.534 7.866 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.244 1.613 6.743 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.368 -0.267 5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 17 9.528 0.590 6.663 1.00 0.00 H new ATOM 269 N GLU A 18 13.495 0.261 9.609 1.00 0.00 N ATOM 270 CA GLU A 18 14.001 0.812 10.859 1.00 0.00 C ATOM 271 C GLU A 18 15.459 0.411 11.059 1.00 0.00 C ATOM 272 O GLU A 18 16.269 1.188 11.561 1.00 0.00 O ATOM 273 CB GLU A 18 13.157 0.299 12.031 1.00 0.00 C ATOM 274 CG GLU A 18 13.289 1.122 13.300 1.00 0.00 C ATOM 275 CD GLU A 18 12.659 2.489 13.158 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.483 2.648 13.561 1.00 0.00 O ATOM 277 OE2 GLU A 18 13.314 3.400 12.633 1.00 0.00 O ATOM 0 H GLU A 18 12.683 -0.345 9.725 1.00 0.00 H new ATOM 0 HA GLU A 18 13.937 1.899 10.817 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.110 0.282 11.730 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.443 -0.730 12.247 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.819 0.590 14.127 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.344 1.233 13.551 1.00 0.00 H new ATOM 284 N ARG A 19 15.783 -0.806 10.645 1.00 0.00 N ATOM 285 CA ARG A 19 17.144 -1.318 10.754 1.00 0.00 C ATOM 286 C ARG A 19 18.096 -0.459 9.923 1.00 0.00 C ATOM 287 O ARG A 19 19.198 -0.139 10.358 1.00 0.00 O ATOM 288 CB ARG A 19 17.223 -2.786 10.296 1.00 0.00 C ATOM 289 CG ARG A 19 18.523 -3.480 10.668 1.00 0.00 C ATOM 290 CD ARG A 19 18.665 -3.588 12.175 1.00 0.00 C ATOM 291 NE ARG A 19 19.857 -4.330 12.569 1.00 0.00 N ATOM 292 CZ ARG A 19 20.030 -4.881 13.770 1.00 0.00 C ATOM 293 NH1 ARG A 19 19.078 -4.789 14.693 1.00 0.00 N ATOM 294 NH2 ARG A 19 21.149 -5.527 14.044 1.00 0.00 N ATOM 0 H ARG A 19 15.120 -1.460 10.229 1.00 0.00 H new ATOM 0 HA ARG A 19 17.440 -1.272 11.802 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.391 -3.338 10.733 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.099 -2.826 9.214 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.549 -4.475 10.224 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.367 -2.925 10.258 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.704 -2.588 12.606 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.783 -4.078 12.586 1.00 0.00 H new ATOM 0 HE ARG A 19 20.605 -4.434 11.883 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.211 -4.295 14.483 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.215 -5.212 15.611 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.880 -5.604 13.337 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.282 -5.949 14.963 1.00 0.00 H new ATOM 308 N HIS A 20 17.655 -0.083 8.727 1.00 0.00 N ATOM 309 CA HIS A 20 18.462 0.763 7.844 1.00 0.00 C ATOM 310 C HIS A 20 18.581 2.173 8.397 1.00 0.00 C ATOM 311 O HIS A 20 19.613 2.824 8.240 1.00 0.00 O ATOM 312 CB HIS A 20 17.884 0.810 6.424 1.00 0.00 C ATOM 313 CG HIS A 20 17.959 -0.494 5.699 1.00 0.00 C ATOM 314 ND1 HIS A 20 16.921 -1.003 4.951 1.00 0.00 N ATOM 315 CD2 HIS A 20 18.964 -1.393 5.601 1.00 0.00 C ATOM 316 CE1 HIS A 20 17.282 -2.153 4.427 1.00 0.00 C ATOM 317 NE2 HIS A 20 18.518 -2.415 4.805 1.00 0.00 N ATOM 0 H HIS A 20 16.747 -0.348 8.345 1.00 0.00 H new ATOM 0 HA HIS A 20 19.455 0.317 7.796 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.842 1.127 6.476 1.00 0.00 H new ATOM 0 HB3 HIS A 20 18.419 1.566 5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.937 -1.319 6.064 1.00 0.00 H new ATOM 0 HE1 HIS A 20 16.670 -2.778 3.794 1.00 0.00 H new ATOM 0 HE2 HIS A 20 19.054 -3.243 4.547 1.00 0.00 H new ATOM 325 N GLU A 21 17.524 2.645 9.043 1.00 0.00 N ATOM 326 CA GLU A 21 17.526 3.975 9.640 1.00 0.00 C ATOM 327 C GLU A 21 18.567 4.059 10.742 1.00 0.00 C ATOM 328 O GLU A 21 19.291 5.048 10.856 1.00 0.00 O ATOM 329 CB GLU A 21 16.146 4.325 10.191 1.00 0.00 C ATOM 330 CG GLU A 21 15.051 4.319 9.139 1.00 0.00 C ATOM 331 CD GLU A 21 15.290 5.329 8.041 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.568 6.338 7.992 1.00 0.00 O ATOM 333 OE2 GLU A 21 16.199 5.118 7.216 1.00 0.00 O ATOM 0 H GLU A 21 16.654 2.128 9.168 1.00 0.00 H new ATOM 0 HA GLU A 21 17.778 4.696 8.862 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.887 3.615 10.977 1.00 0.00 H new ATOM 0 HB3 GLU A 21 16.188 5.311 10.654 1.00 0.00 H new ATOM 0 HG2 GLU A 21 14.979 3.323 8.701 1.00 0.00 H new ATOM 0 HG3 GLU A 21 14.093 4.527 9.616 1.00 0.00 H new ATOM 340 N GLU A 22 18.667 2.999 11.527 1.00 0.00 N ATOM 341 CA GLU A 22 19.631 2.957 12.614 1.00 0.00 C ATOM 342 C GLU A 22 21.044 2.796 12.060 1.00 0.00 C ATOM 343 O GLU A 22 22.010 3.288 12.648 1.00 0.00 O ATOM 344 CB GLU A 22 19.308 1.822 13.605 1.00 0.00 C ATOM 345 CG GLU A 22 20.193 1.811 14.848 1.00 0.00 C ATOM 346 CD GLU A 22 20.079 3.087 15.661 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.971 3.389 16.144 1.00 0.00 O ATOM 348 OE2 GLU A 22 21.109 3.782 15.845 1.00 0.00 O ATOM 0 H GLU A 22 18.095 2.160 11.433 1.00 0.00 H new ATOM 0 HA GLU A 22 19.570 3.900 13.157 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.266 1.909 13.914 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.409 0.866 13.091 1.00 0.00 H new ATOM 0 HG2 GLU A 22 19.922 0.961 15.474 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.231 1.668 14.548 1.00 0.00 H new ATOM 355 N ALA A 23 21.165 2.156 10.893 1.00 0.00 N ATOM 356 CA ALA A 23 22.475 1.938 10.279 1.00 0.00 C ATOM 357 C ALA A 23 22.963 3.216 9.622 1.00 0.00 C ATOM 358 O ALA A 23 24.164 3.400 9.394 1.00 0.00 O ATOM 359 CB ALA A 23 22.427 0.795 9.261 1.00 0.00 C ATOM 0 H ALA A 23 20.379 1.784 10.360 1.00 0.00 H new ATOM 0 HA ALA A 23 23.176 1.655 11.064 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.415 0.657 8.822 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.120 -0.124 9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.711 1.037 8.475 1.00 0.00 H new ATOM 365 N GLU A 24 22.020 4.098 9.316 1.00 0.00 N ATOM 366 CA GLU A 24 22.350 5.395 8.755 1.00 0.00 C ATOM 367 C GLU A 24 23.002 6.225 9.842 1.00 0.00 C ATOM 368 O GLU A 24 24.047 6.827 9.637 1.00 0.00 O ATOM 369 CB GLU A 24 21.090 6.111 8.215 1.00 0.00 C ATOM 370 CG GLU A 24 21.368 7.475 7.601 1.00 0.00 C ATOM 371 CD GLU A 24 22.143 7.387 6.309 1.00 0.00 C ATOM 372 OE1 GLU A 24 21.510 7.381 5.235 1.00 0.00 O ATOM 373 OE2 GLU A 24 23.387 7.316 6.353 1.00 0.00 O ATOM 0 H GLU A 24 21.022 3.936 9.448 1.00 0.00 H new ATOM 0 HA GLU A 24 23.031 5.265 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.617 5.476 7.466 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.375 6.229 9.029 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.423 7.986 7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.926 8.082 8.314 1.00 0.00 H new ATOM 380 N LEU A 25 22.381 6.215 11.016 1.00 0.00 N ATOM 381 CA LEU A 25 22.898 6.919 12.177 1.00 0.00 C ATOM 382 C LEU A 25 24.275 6.372 12.558 1.00 0.00 C ATOM 383 O LEU A 25 25.156 7.117 12.978 1.00 0.00 O ATOM 384 CB LEU A 25 21.927 6.776 13.348 1.00 0.00 C ATOM 385 CG LEU A 25 20.478 7.183 13.059 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.598 6.935 14.272 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.403 8.643 12.631 1.00 0.00 C ATOM 0 H LEU A 25 21.506 5.719 11.187 1.00 0.00 H new ATOM 0 HA LEU A 25 23.001 7.976 11.933 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.935 5.737 13.679 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.296 7.378 14.179 1.00 0.00 H new ATOM 0 HG LEU A 25 20.110 6.567 12.238 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.574 7.231 14.045 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.622 5.876 14.528 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.966 7.520 15.115 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.365 8.911 12.431 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.794 9.276 13.427 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.996 8.788 11.728 1.00 0.00 H new ATOM 399 N GLU A 26 24.429 5.059 12.432 1.00 0.00 N ATOM 400 CA GLU A 26 25.721 4.402 12.669 1.00 0.00 C ATOM 401 C GLU A 26 26.815 5.047 11.814 1.00 0.00 C ATOM 402 O GLU A 26 27.826 5.529 12.332 1.00 0.00 O ATOM 403 CB GLU A 26 25.652 2.903 12.369 1.00 0.00 C ATOM 404 CG GLU A 26 24.854 2.095 13.376 1.00 0.00 C ATOM 405 CD GLU A 26 24.921 0.617 13.093 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.168 0.137 12.227 1.00 0.00 O ATOM 407 OE2 GLU A 26 25.741 -0.074 13.727 1.00 0.00 O ATOM 0 H GLU A 26 23.677 4.422 12.167 1.00 0.00 H new ATOM 0 HA GLU A 26 25.963 4.530 13.724 1.00 0.00 H new ATOM 0 HB2 GLU A 26 25.214 2.763 11.381 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.667 2.507 12.327 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.233 2.290 14.379 1.00 0.00 H new ATOM 0 HG3 GLU A 26 23.814 2.421 13.360 1.00 0.00 H new ATOM 414 N ARG A 27 26.584 5.069 10.510 1.00 0.00 N ATOM 415 CA ARG A 27 27.530 5.662 9.559 1.00 0.00 C ATOM 416 C ARG A 27 27.640 7.173 9.777 1.00 0.00 C ATOM 417 O ARG A 27 28.723 7.751 9.675 1.00 0.00 O ATOM 418 CB ARG A 27 27.096 5.361 8.111 1.00 0.00 C ATOM 419 CG ARG A 27 27.935 6.048 7.045 1.00 0.00 C ATOM 420 CD ARG A 27 27.474 5.650 5.650 1.00 0.00 C ATOM 421 NE ARG A 27 26.033 5.866 5.460 1.00 0.00 N ATOM 422 CZ ARG A 27 25.246 5.083 4.713 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.751 4.026 4.095 1.00 0.00 N ATOM 424 NH2 ARG A 27 23.955 5.354 4.602 1.00 0.00 N ATOM 0 H ARG A 27 25.745 4.682 10.078 1.00 0.00 H new ATOM 0 HA ARG A 27 28.510 5.217 9.729 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.137 4.284 7.949 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.056 5.662 7.987 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.863 7.129 7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.984 5.782 7.175 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.027 6.226 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.708 4.600 5.477 1.00 0.00 H new ATOM 0 HE ARG A 27 25.605 6.665 5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.743 3.807 4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.148 3.431 3.526 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.560 6.160 5.086 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.356 4.757 4.032 1.00 0.00 H new ATOM 438 N LEU A 28 26.521 7.788 10.111 1.00 0.00 N ATOM 439 CA LEU A 28 26.455 9.235 10.325 1.00 0.00 C ATOM 440 C LEU A 28 27.375 9.660 11.465 1.00 0.00 C ATOM 441 O LEU A 28 28.170 10.586 11.318 1.00 0.00 O ATOM 442 CB LEU A 28 25.008 9.680 10.616 1.00 0.00 C ATOM 443 CG LEU A 28 24.790 11.182 10.793 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.059 11.924 9.493 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.379 11.452 11.285 1.00 0.00 C ATOM 0 H LEU A 28 25.631 7.307 10.243 1.00 0.00 H new ATOM 0 HA LEU A 28 26.791 9.723 9.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.372 9.335 9.801 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.669 9.175 11.521 1.00 0.00 H new ATOM 0 HG LEU A 28 25.494 11.548 11.540 1.00 0.00 H new ATOM 0 HD11 LEU A 28 24.897 12.991 9.643 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.090 11.753 9.183 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.383 11.560 8.720 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.236 12.526 11.407 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.661 11.070 10.559 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.226 10.954 12.242 1.00 0.00 H new ATOM 457 N LYS A 29 27.279 8.962 12.595 1.00 0.00 N ATOM 458 CA LYS A 29 28.099 9.281 13.762 1.00 0.00 C ATOM 459 C LYS A 29 29.572 8.998 13.494 1.00 0.00 C ATOM 460 O LYS A 29 30.444 9.567 14.138 1.00 0.00 O ATOM 461 CB LYS A 29 27.633 8.501 15.001 1.00 0.00 C ATOM 462 CG LYS A 29 26.173 8.729 15.381 1.00 0.00 C ATOM 463 CD LYS A 29 25.857 8.182 16.776 1.00 0.00 C ATOM 464 CE LYS A 29 26.214 6.702 16.916 1.00 0.00 C ATOM 465 NZ LYS A 29 25.392 5.832 16.034 1.00 0.00 N ATOM 0 H LYS A 29 26.644 8.175 12.727 1.00 0.00 H new ATOM 0 HA LYS A 29 27.979 10.346 13.958 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.787 7.437 14.824 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.263 8.778 15.847 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.952 9.796 15.350 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.527 8.248 14.647 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.405 8.757 17.522 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.796 8.318 16.985 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.269 6.562 16.678 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.077 6.395 17.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.729 4.851 16.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.396 5.878 16.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.475 6.158 15.050 1.00 0.00 H new ATOM 479 N SER A 30 29.842 8.132 12.530 1.00 0.00 N ATOM 480 CA SER A 30 31.214 7.773 12.191 1.00 0.00 C ATOM 481 C SER A 30 31.860 8.865 11.332 1.00 0.00 C ATOM 482 O SER A 30 33.059 9.128 11.436 1.00 0.00 O ATOM 483 CB SER A 30 31.259 6.414 11.461 1.00 0.00 C ATOM 484 OG SER A 30 32.596 5.992 11.225 1.00 0.00 O ATOM 0 H SER A 30 29.131 7.664 11.968 1.00 0.00 H new ATOM 0 HA SER A 30 31.781 7.682 13.118 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.739 5.663 12.056 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.728 6.492 10.512 1.00 0.00 H new ATOM 0 HG SER A 30 32.590 5.128 10.763 1.00 0.00 H new ATOM 490 N GLU A 31 31.058 9.500 10.494 1.00 0.00 N ATOM 491 CA GLU A 31 31.553 10.552 9.621 1.00 0.00 C ATOM 492 C GLU A 31 31.561 11.889 10.344 1.00 0.00 C ATOM 493 O GLU A 31 32.583 12.573 10.401 1.00 0.00 O ATOM 494 CB GLU A 31 30.700 10.637 8.357 1.00 0.00 C ATOM 495 CG GLU A 31 30.629 9.333 7.580 1.00 0.00 C ATOM 496 CD GLU A 31 31.995 8.812 7.195 1.00 0.00 C ATOM 497 OE1 GLU A 31 32.559 9.295 6.194 1.00 0.00 O ATOM 498 OE2 GLU A 31 32.513 7.912 7.881 1.00 0.00 O ATOM 0 H GLU A 31 30.061 9.306 10.399 1.00 0.00 H new ATOM 0 HA GLU A 31 32.577 10.309 9.336 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.690 10.942 8.631 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.103 11.415 7.709 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.114 8.583 8.181 1.00 0.00 H new ATOM 0 HG3 GLU A 31 30.034 9.483 6.679 1.00 0.00 H new