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= -0.0539 X(o=-0.054,f=-0.045) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.076 (180deg=-0.427) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 20 HIS : no HD1:sc= -0.0876 X(o=-0.088,f=-0.0095) 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 1.327 -8.981 7.724 1.00 0.00 N ATOM 108 CA ALA A 8 2.443 -9.380 8.577 1.00 0.00 C ATOM 109 C ALA A 8 3.736 -8.875 7.979 1.00 0.00 C ATOM 110 O ALA A 8 4.633 -8.411 8.683 1.00 0.00 O ATOM 111 CB ALA A 8 2.496 -10.900 8.750 1.00 0.00 C ATOM 0 HA ALA A 8 2.300 -8.941 9.564 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.338 -11.164 9.390 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.569 -11.247 9.208 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.619 -11.373 7.776 1.00 0.00 H new ATOM 117 N ASP A 9 3.793 -8.925 6.664 1.00 0.00 N ATOM 118 CA ASP A 9 4.983 -8.514 5.910 1.00 0.00 C ATOM 119 C ASP A 9 5.294 -7.042 6.150 1.00 0.00 C ATOM 120 O ASP A 9 6.455 -6.638 6.231 1.00 0.00 O ATOM 121 CB ASP A 9 4.797 -8.778 4.408 1.00 0.00 C ATOM 122 CG ASP A 9 3.811 -7.832 3.752 1.00 0.00 C ATOM 123 OD1 ASP A 9 2.594 -7.940 4.031 1.00 0.00 O ATOM 124 OD2 ASP A 9 4.250 -6.980 2.961 1.00 0.00 O ATOM 0 H ASP A 9 3.023 -9.249 6.079 1.00 0.00 H new ATOM 0 HA ASP A 9 5.825 -9.109 6.264 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.762 -8.690 3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.456 -9.804 4.266 1.00 0.00 H new ATOM 129 N ALA A 10 4.246 -6.257 6.275 1.00 0.00 N ATOM 130 CA ALA A 10 4.363 -4.811 6.511 1.00 0.00 C ATOM 131 C ALA A 10 5.091 -4.506 7.809 1.00 0.00 C ATOM 132 O ALA A 10 5.733 -3.463 7.936 1.00 0.00 O ATOM 133 CB ALA A 10 2.993 -4.138 6.506 1.00 0.00 C ATOM 0 H ALA A 10 3.284 -6.591 6.218 1.00 0.00 H new ATOM 0 HA ALA A 10 4.955 -4.405 5.691 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.112 -3.069 6.683 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.514 -4.295 5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.373 -4.569 7.292 1.00 0.00 H new ATOM 139 N GLU A 11 5.017 -5.421 8.762 1.00 0.00 N ATOM 140 CA GLU A 11 5.683 -5.231 10.044 1.00 0.00 C ATOM 141 C GLU A 11 7.124 -5.695 9.935 1.00 0.00 C ATOM 142 O GLU A 11 8.004 -5.235 10.658 1.00 0.00 O ATOM 143 CB GLU A 11 4.950 -5.999 11.157 1.00 0.00 C ATOM 144 CG GLU A 11 5.554 -5.819 12.538 1.00 0.00 C ATOM 145 CD GLU A 11 4.745 -6.500 13.616 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.839 -7.740 13.748 1.00 0.00 O ATOM 147 OE2 GLU A 11 4.014 -5.796 14.350 1.00 0.00 O ATOM 0 H GLU A 11 4.506 -6.299 8.675 1.00 0.00 H new ATOM 0 HA GLU A 11 5.665 -4.172 10.302 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.910 -5.675 11.182 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.947 -7.061 10.909 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.568 -6.218 12.542 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.629 -4.755 12.762 1.00 0.00 H new ATOM 154 N LEU A 12 7.362 -6.567 8.976 1.00 0.00 N ATOM 155 CA LEU A 12 8.689 -7.116 8.752 1.00 0.00 C ATOM 156 C LEU A 12 9.537 -6.063 8.074 1.00 0.00 C ATOM 157 O LEU A 12 10.683 -5.816 8.458 1.00 0.00 O ATOM 158 CB LEU A 12 8.633 -8.374 7.871 1.00 0.00 C ATOM 159 CG LEU A 12 7.560 -9.413 8.221 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.768 -10.676 7.428 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.529 -9.701 9.708 1.00 0.00 C ATOM 0 H LEU A 12 6.650 -6.914 8.334 1.00 0.00 H new ATOM 0 HA LEU A 12 9.120 -7.399 9.713 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.479 -8.060 6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.606 -8.863 7.913 1.00 0.00 H new ATOM 0 HG LEU A 12 6.590 -8.996 7.952 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.997 -11.401 7.690 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.708 -10.451 6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.750 -11.091 7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.757 -10.441 9.919 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.498 -10.087 10.024 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.309 -8.782 10.252 1.00 0.00 H new ATOM 173 N GLN A 13 8.952 -5.430 7.064 1.00 0.00 N ATOM 174 CA GLN A 13 9.613 -4.362 6.344 1.00 0.00 C ATOM 175 C GLN A 13 9.805 -3.173 7.269 1.00 0.00 C ATOM 176 O GLN A 13 10.777 -2.435 7.157 1.00 0.00 O ATOM 177 CB GLN A 13 8.794 -3.951 5.116 1.00 0.00 C ATOM 178 CG GLN A 13 8.510 -5.094 4.144 1.00 0.00 C ATOM 179 CD GLN A 13 9.774 -5.763 3.640 1.00 0.00 C ATOM 180 OE1 GLN A 13 10.346 -5.355 2.635 1.00 0.00 O ATOM 181 NE2 GLN A 13 10.211 -6.799 4.330 1.00 0.00 N ATOM 0 H GLN A 13 8.013 -5.644 6.727 1.00 0.00 H new ATOM 0 HA GLN A 13 10.586 -4.715 6.001 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.846 -3.528 5.450 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.326 -3.161 4.586 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.883 -5.837 4.637 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.944 -4.711 3.295 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.707 -7.108 5.161 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.053 -7.291 4.032 1.00 0.00 H new ATOM 190 N ARG A 14 8.872 -3.013 8.200 1.00 0.00 N ATOM 191 CA ARG A 14 8.940 -1.940 9.188 1.00 0.00 C ATOM 192 C ARG A 14 10.186 -2.101 10.054 1.00 0.00 C ATOM 193 O ARG A 14 10.873 -1.126 10.357 1.00 0.00 O ATOM 194 CB ARG A 14 7.674 -1.923 10.062 1.00 0.00 C ATOM 195 CG ARG A 14 7.609 -0.777 11.057 1.00 0.00 C ATOM 196 CD ARG A 14 6.255 -0.734 11.740 1.00 0.00 C ATOM 197 NE ARG A 14 5.169 -0.519 10.774 1.00 0.00 N ATOM 198 CZ ARG A 14 3.989 -1.149 10.798 1.00 0.00 C ATOM 199 NH1 ARG A 14 3.719 -2.034 11.754 1.00 0.00 N ATOM 200 NH2 ARG A 14 3.078 -0.886 9.862 1.00 0.00 N ATOM 0 H ARG A 14 8.054 -3.616 8.292 1.00 0.00 H new ATOM 0 HA ARG A 14 9.001 -0.988 8.661 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.800 -1.873 9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.612 -2.865 10.607 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.395 -0.892 11.804 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.793 0.167 10.544 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.087 -1.669 12.275 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.246 0.064 12.482 1.00 0.00 H new ATOM 0 HE ARG A 14 5.326 0.161 10.030 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.413 -2.235 12.474 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.818 -2.511 11.767 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.281 -0.206 9.130 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.178 -1.365 9.878 1.00 0.00 H new ATOM 214 N LEU A 15 10.485 -3.341 10.434 1.00 0.00 N ATOM 215 CA LEU A 15 11.669 -3.628 11.241 1.00 0.00 C ATOM 216 C LEU A 15 12.917 -3.435 10.406 1.00 0.00 C ATOM 217 O LEU A 15 13.957 -3.006 10.904 1.00 0.00 O ATOM 218 CB LEU A 15 11.629 -5.061 11.785 1.00 0.00 C ATOM 219 CG LEU A 15 10.421 -5.418 12.657 1.00 0.00 C ATOM 220 CD1 LEU A 15 10.523 -6.852 13.152 1.00 0.00 C ATOM 221 CD2 LEU A 15 10.292 -4.452 13.827 1.00 0.00 C ATOM 0 H LEU A 15 9.926 -4.161 10.197 1.00 0.00 H new ATOM 0 HA LEU A 15 11.682 -2.939 12.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.658 -5.749 10.940 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.535 -5.232 12.367 1.00 0.00 H new ATOM 0 HG LEU A 15 9.523 -5.330 12.046 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.656 -7.086 13.769 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.555 -7.530 12.299 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.431 -6.969 13.743 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.427 -4.726 14.431 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.193 -4.500 14.439 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.164 -3.438 13.449 1.00 0.00 H new ATOM 233 N LYS A 16 12.795 -3.738 9.124 1.00 0.00 N ATOM 234 CA LYS A 16 13.905 -3.558 8.189 1.00 0.00 C ATOM 235 C LYS A 16 14.226 -2.078 8.057 1.00 0.00 C ATOM 236 O LYS A 16 15.389 -1.683 8.054 1.00 0.00 O ATOM 237 CB LYS A 16 13.594 -4.165 6.807 1.00 0.00 C ATOM 238 CG LYS A 16 14.699 -3.937 5.780 1.00 0.00 C ATOM 239 CD LYS A 16 14.451 -4.710 4.493 1.00 0.00 C ATOM 240 CE LYS A 16 14.608 -6.213 4.698 1.00 0.00 C ATOM 241 NZ LYS A 16 15.975 -6.573 5.161 1.00 0.00 N ATOM 0 H LYS A 16 11.943 -4.109 8.703 1.00 0.00 H new ATOM 0 HA LYS A 16 14.772 -4.086 8.587 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.428 -5.236 6.919 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.665 -3.736 6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.771 -2.873 5.555 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.656 -4.238 6.205 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.447 -4.496 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.148 -4.373 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.876 -6.558 5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.394 -6.731 3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.147 -7.583 4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.677 -6.006 4.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.058 -6.382 6.180 1.00 0.00 H new ATOM 255 N ASN A 17 13.182 -1.262 7.963 1.00 0.00 N ATOM 256 CA ASN A 17 13.340 0.193 7.895 1.00 0.00 C ATOM 257 C ASN A 17 13.962 0.708 9.171 1.00 0.00 C ATOM 258 O ASN A 17 14.844 1.565 9.143 1.00 0.00 O ATOM 259 CB ASN A 17 11.995 0.900 7.662 1.00 0.00 C ATOM 260 CG ASN A 17 11.512 0.811 6.229 1.00 0.00 C ATOM 261 OD1 ASN A 17 11.835 -0.129 5.502 1.00 0.00 O ATOM 262 ND2 ASN A 17 10.737 1.790 5.814 1.00 0.00 N ATOM 0 H ASN A 17 12.214 -1.581 7.932 1.00 0.00 H new ATOM 0 HA ASN A 17 13.992 0.413 7.050 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.244 0.462 8.319 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.091 1.949 7.941 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.381 1.788 4.858 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.493 2.551 6.448 1.00 0.00 H new ATOM 269 N GLU A 18 13.501 0.168 10.294 1.00 0.00 N ATOM 270 CA GLU A 18 14.010 0.547 11.599 1.00 0.00 C ATOM 271 C GLU A 18 15.514 0.268 11.673 1.00 0.00 C ATOM 272 O GLU A 18 16.293 1.108 12.135 1.00 0.00 O ATOM 273 CB GLU A 18 13.275 -0.226 12.697 1.00 0.00 C ATOM 274 CG GLU A 18 13.405 0.388 14.076 1.00 0.00 C ATOM 275 CD GLU A 18 12.670 1.706 14.185 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.477 1.690 14.555 1.00 0.00 O ATOM 277 OE2 GLU A 18 13.280 2.761 13.908 1.00 0.00 O ATOM 0 H GLU A 18 12.768 -0.541 10.321 1.00 0.00 H new ATOM 0 HA GLU A 18 13.840 1.613 11.749 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.218 -0.290 12.437 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.658 -1.246 12.727 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.015 -0.307 14.820 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.459 0.542 14.306 1.00 0.00 H new ATOM 284 N ARG A 19 15.911 -0.910 11.201 1.00 0.00 N ATOM 285 CA ARG A 19 17.319 -1.286 11.172 1.00 0.00 C ATOM 286 C ARG A 19 18.082 -0.423 10.186 1.00 0.00 C ATOM 287 O ARG A 19 19.146 0.091 10.503 1.00 0.00 O ATOM 288 CB ARG A 19 17.498 -2.766 10.815 1.00 0.00 C ATOM 289 CG ARG A 19 17.026 -3.721 11.891 1.00 0.00 C ATOM 290 CD ARG A 19 17.278 -5.165 11.499 1.00 0.00 C ATOM 291 NE ARG A 19 17.035 -6.079 12.613 1.00 0.00 N ATOM 292 CZ ARG A 19 17.177 -7.405 12.548 1.00 0.00 C ATOM 293 NH1 ARG A 19 17.510 -7.990 11.400 1.00 0.00 N ATOM 294 NH2 ARG A 19 16.977 -8.147 13.632 1.00 0.00 N ATOM 0 H ARG A 19 15.277 -1.620 10.834 1.00 0.00 H new ATOM 0 HA ARG A 19 17.720 -1.126 12.173 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.954 -2.975 9.894 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.552 -2.955 10.613 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.541 -3.501 12.826 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.961 -3.572 12.071 1.00 0.00 H new ATOM 0 HD2 ARG A 19 16.633 -5.432 10.662 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.307 -5.275 11.156 1.00 0.00 H new ATOM 0 HE ARG A 19 16.736 -5.676 13.501 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.658 -7.425 10.564 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.617 -9.003 11.356 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.715 -7.703 14.512 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.085 -9.160 13.584 1.00 0.00 H new ATOM 308 N HIS A 20 17.525 -0.266 8.990 1.00 0.00 N ATOM 309 CA HIS A 20 18.138 0.549 7.930 1.00 0.00 C ATOM 310 C HIS A 20 18.419 1.970 8.438 1.00 0.00 C ATOM 311 O HIS A 20 19.519 2.495 8.260 1.00 0.00 O ATOM 312 CB HIS A 20 17.205 0.590 6.682 1.00 0.00 C ATOM 313 CG HIS A 20 17.805 1.208 5.450 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.049 0.491 4.300 1.00 0.00 N ATOM 315 CD2 HIS A 20 18.167 2.481 5.176 1.00 0.00 C ATOM 316 CE1 HIS A 20 18.532 1.286 3.376 1.00 0.00 C ATOM 317 NE2 HIS A 20 18.615 2.504 3.878 1.00 0.00 N ATOM 0 H HIS A 20 16.639 -0.695 8.722 1.00 0.00 H new ATOM 0 HA HIS A 20 19.087 0.095 7.644 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.898 -0.429 6.445 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.302 1.142 6.942 1.00 0.00 H new ATOM 0 HD2 HIS A 20 18.114 3.322 5.851 1.00 0.00 H new ATOM 0 HE1 HIS A 20 18.814 0.994 2.375 1.00 0.00 H new ATOM 0 HE2 HIS A 20 18.956 3.328 3.383 1.00 0.00 H new ATOM 325 N GLU A 21 17.422 2.572 9.071 1.00 0.00 N ATOM 326 CA GLU A 21 17.552 3.927 9.612 1.00 0.00 C ATOM 327 C GLU A 21 18.665 3.996 10.667 1.00 0.00 C ATOM 328 O GLU A 21 19.495 4.908 10.651 1.00 0.00 O ATOM 329 CB GLU A 21 16.219 4.406 10.218 1.00 0.00 C ATOM 330 CG GLU A 21 16.173 5.895 10.491 1.00 0.00 C ATOM 331 CD GLU A 21 16.294 6.708 9.222 1.00 0.00 C ATOM 332 OE1 GLU A 21 15.267 6.930 8.551 1.00 0.00 O ATOM 333 OE2 GLU A 21 17.419 7.130 8.886 1.00 0.00 O ATOM 0 H GLU A 21 16.509 2.145 9.225 1.00 0.00 H new ATOM 0 HA GLU A 21 17.818 4.588 8.787 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.407 4.145 9.539 1.00 0.00 H new ATOM 0 HB3 GLU A 21 16.040 3.869 11.150 1.00 0.00 H new ATOM 0 HG2 GLU A 21 15.237 6.143 10.992 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.981 6.164 11.172 1.00 0.00 H new ATOM 340 N GLU A 22 18.697 3.006 11.557 1.00 0.00 N ATOM 341 CA GLU A 22 19.696 2.961 12.641 1.00 0.00 C ATOM 342 C GLU A 22 21.085 2.620 12.083 1.00 0.00 C ATOM 343 O GLU A 22 22.113 2.897 12.713 1.00 0.00 O ATOM 344 CB GLU A 22 19.277 1.922 13.708 1.00 0.00 C ATOM 345 CG GLU A 22 20.167 1.884 14.943 1.00 0.00 C ATOM 346 CD GLU A 22 20.180 3.193 15.702 1.00 0.00 C ATOM 347 OE1 GLU A 22 19.094 3.662 16.107 1.00 0.00 O ATOM 348 OE2 GLU A 22 21.276 3.750 15.912 1.00 0.00 O ATOM 0 H GLU A 22 18.046 2.221 11.555 1.00 0.00 H new ATOM 0 HA GLU A 22 19.746 3.945 13.107 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.254 2.134 14.020 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.272 0.933 13.250 1.00 0.00 H new ATOM 0 HG2 GLU A 22 19.825 1.089 15.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.185 1.634 14.643 1.00 0.00 H new ATOM 355 N ALA A 23 21.106 2.052 10.889 1.00 0.00 N ATOM 356 CA ALA A 23 22.356 1.649 10.254 1.00 0.00 C ATOM 357 C ALA A 23 23.040 2.853 9.642 1.00 0.00 C ATOM 358 O ALA A 23 24.243 3.058 9.822 1.00 0.00 O ATOM 359 CB ALA A 23 22.123 0.562 9.202 1.00 0.00 C ATOM 0 H ALA A 23 20.271 1.858 10.336 1.00 0.00 H new ATOM 0 HA ALA A 23 23.007 1.227 11.020 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.075 0.285 8.748 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.678 -0.313 9.675 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.450 0.939 8.432 1.00 0.00 H new ATOM 365 N GLU A 24 22.270 3.663 8.933 1.00 0.00 N ATOM 366 CA GLU A 24 22.804 4.862 8.321 1.00 0.00 C ATOM 367 C GLU A 24 23.175 5.875 9.387 1.00 0.00 C ATOM 368 O GLU A 24 24.199 6.546 9.286 1.00 0.00 O ATOM 369 CB GLU A 24 21.811 5.461 7.336 1.00 0.00 C ATOM 370 CG GLU A 24 21.424 4.513 6.218 1.00 0.00 C ATOM 371 CD GLU A 24 20.683 5.207 5.110 1.00 0.00 C ATOM 372 OE1 GLU A 24 19.471 5.453 5.264 1.00 0.00 O ATOM 373 OE2 GLU A 24 21.310 5.516 4.075 1.00 0.00 O ATOM 0 H GLU A 24 21.275 3.510 8.769 1.00 0.00 H new ATOM 0 HA GLU A 24 23.703 4.591 7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.912 5.761 7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.240 6.365 6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.322 4.046 5.814 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.803 3.713 6.622 1.00 0.00 H new ATOM 380 N LEU A 25 22.335 5.974 10.415 1.00 0.00 N ATOM 381 CA LEU A 25 22.599 6.857 11.546 1.00 0.00 C ATOM 382 C LEU A 25 23.956 6.531 12.177 1.00 0.00 C ATOM 383 O LEU A 25 24.692 7.426 12.595 1.00 0.00 O ATOM 384 CB LEU A 25 21.485 6.731 12.590 1.00 0.00 C ATOM 385 CG LEU A 25 21.610 7.644 13.812 1.00 0.00 C ATOM 386 CD1 LEU A 25 21.577 9.109 13.402 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.505 7.344 14.811 1.00 0.00 C ATOM 0 H LEU A 25 21.462 5.451 10.487 1.00 0.00 H new ATOM 0 HA LEU A 25 22.624 7.884 11.183 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.532 6.936 12.103 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.451 5.697 12.934 1.00 0.00 H new ATOM 0 HG LEU A 25 22.571 7.449 14.287 1.00 0.00 H new ATOM 0 HD11 LEU A 25 21.667 9.737 14.288 1.00 0.00 H new ATOM 0 HD12 LEU A 25 22.405 9.316 12.725 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.634 9.325 12.899 1.00 0.00 H new ATOM 0 HD21 LEU A 25 20.607 8.001 15.675 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.535 7.510 14.342 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.579 6.306 15.134 1.00 0.00 H new ATOM 399 N GLU A 26 24.284 5.245 12.224 1.00 0.00 N ATOM 400 CA GLU A 26 25.556 4.792 12.768 1.00 0.00 C ATOM 401 C GLU A 26 26.717 5.312 11.917 1.00 0.00 C ATOM 402 O GLU A 26 27.721 5.797 12.445 1.00 0.00 O ATOM 403 CB GLU A 26 25.568 3.259 12.849 1.00 0.00 C ATOM 404 CG GLU A 26 26.848 2.657 13.410 1.00 0.00 C ATOM 405 CD GLU A 26 27.718 2.032 12.340 1.00 0.00 C ATOM 406 OE1 GLU A 26 27.281 1.028 11.728 1.00 0.00 O ATOM 407 OE2 GLU A 26 28.851 2.517 12.122 1.00 0.00 O ATOM 0 H GLU A 26 23.681 4.494 11.889 1.00 0.00 H new ATOM 0 HA GLU A 26 25.679 5.191 13.775 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.730 2.936 13.467 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.401 2.856 11.850 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.414 3.433 13.925 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.594 1.901 14.153 1.00 0.00 H new ATOM 414 N ARG A 27 26.555 5.235 10.602 1.00 0.00 N ATOM 415 CA ARG A 27 27.575 5.718 9.678 1.00 0.00 C ATOM 416 C ARG A 27 27.673 7.241 9.741 1.00 0.00 C ATOM 417 O ARG A 27 28.757 7.811 9.622 1.00 0.00 O ATOM 418 CB ARG A 27 27.267 5.272 8.247 1.00 0.00 C ATOM 419 CG ARG A 27 27.180 3.761 8.068 1.00 0.00 C ATOM 420 CD ARG A 27 28.460 3.068 8.513 1.00 0.00 C ATOM 421 NE ARG A 27 28.454 1.643 8.175 1.00 0.00 N ATOM 422 CZ ARG A 27 29.155 0.704 8.823 1.00 0.00 C ATOM 423 NH1 ARG A 27 29.879 1.021 9.890 1.00 0.00 N ATOM 424 NH2 ARG A 27 29.109 -0.557 8.413 1.00 0.00 N ATOM 0 H ARG A 27 25.728 4.843 10.151 1.00 0.00 H new ATOM 0 HA ARG A 27 28.532 5.290 9.976 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.323 5.718 7.935 1.00 0.00 H new ATOM 0 HB3 ARG A 27 28.039 5.661 7.583 1.00 0.00 H new ATOM 0 HG2 ARG A 27 26.338 3.374 8.642 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.985 3.529 7.021 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.317 3.550 8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.581 3.185 9.590 1.00 0.00 H new ATOM 0 HE ARG A 27 27.875 1.345 7.390 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.904 1.985 10.221 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.410 0.300 10.378 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.540 -0.810 7.605 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.643 -1.273 8.906 1.00 0.00 H new ATOM 438 N LEU A 28 26.527 7.885 9.941 1.00 0.00 N ATOM 439 CA LEU A 28 26.465 9.346 10.053 1.00 0.00 C ATOM 440 C LEU A 28 27.301 9.815 11.240 1.00 0.00 C ATOM 441 O LEU A 28 28.062 10.784 11.141 1.00 0.00 O ATOM 442 CB LEU A 28 25.005 9.825 10.208 1.00 0.00 C ATOM 443 CG LEU A 28 24.804 11.337 10.293 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.230 12.012 8.999 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.354 11.662 10.614 1.00 0.00 C ATOM 0 H LEU A 28 25.624 7.420 10.030 1.00 0.00 H new ATOM 0 HA LEU A 28 26.870 9.778 9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.428 9.448 9.364 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.588 9.371 11.107 1.00 0.00 H new ATOM 0 HG LEU A 28 25.431 11.721 11.098 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.078 13.088 9.083 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.284 11.808 8.812 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.634 11.625 8.173 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.227 12.743 10.671 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.710 11.262 9.831 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.084 11.214 11.570 1.00 0.00 H new ATOM 457 N LYS A 29 27.151 9.120 12.360 1.00 0.00 N ATOM 458 CA LYS A 29 27.935 9.414 13.552 1.00 0.00 C ATOM 459 C LYS A 29 29.409 9.128 13.293 1.00 0.00 C ATOM 460 O LYS A 29 30.282 9.926 13.654 1.00 0.00 O ATOM 461 CB LYS A 29 27.427 8.600 14.746 1.00 0.00 C ATOM 462 CG LYS A 29 26.001 8.940 15.145 1.00 0.00 C ATOM 463 CD LYS A 29 25.494 8.037 16.252 1.00 0.00 C ATOM 464 CE LYS A 29 24.093 8.438 16.684 1.00 0.00 C ATOM 465 NZ LYS A 29 23.532 7.514 17.699 1.00 0.00 N ATOM 0 H LYS A 29 26.493 8.348 12.468 1.00 0.00 H new ATOM 0 HA LYS A 29 27.823 10.471 13.792 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.486 7.539 14.504 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.085 8.769 15.598 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.953 9.978 15.473 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.349 8.850 14.276 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.490 7.002 15.909 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.170 8.088 17.106 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.116 9.450 17.090 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.438 8.458 15.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 22.576 7.827 17.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.485 6.553 17.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.141 7.513 18.542 1.00 0.00 H new ATOM 479 N SER A 30 29.682 7.957 12.713 1.00 0.00 N ATOM 480 CA SER A 30 31.040 7.573 12.294 1.00 0.00 C ATOM 481 C SER A 30 31.762 8.721 11.579 1.00 0.00 C ATOM 482 O SER A 30 32.889 9.043 11.926 1.00 0.00 O ATOM 483 CB SER A 30 30.995 6.328 11.383 1.00 0.00 C ATOM 484 OG SER A 30 32.296 5.911 10.987 1.00 0.00 O ATOM 0 H SER A 30 28.974 7.248 12.519 1.00 0.00 H new ATOM 0 HA SER A 30 31.602 7.336 13.197 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.497 5.513 11.907 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.399 6.548 10.497 1.00 0.00 H new ATOM 0 HG SER A 30 32.225 5.120 10.413 1.00 0.00 H new ATOM 490 N GLU A 31 31.098 9.339 10.601 1.00 0.00 N ATOM 491 CA GLU A 31 31.692 10.447 9.837 1.00 0.00 C ATOM 492 C GLU A 31 32.235 11.545 10.755 1.00 0.00 C ATOM 493 O GLU A 31 33.362 12.008 10.581 1.00 0.00 O ATOM 494 CB GLU A 31 30.673 11.034 8.860 1.00 0.00 C ATOM 495 CG GLU A 31 30.286 10.088 7.737 1.00 0.00 C ATOM 496 CD GLU A 31 31.480 9.658 6.912 1.00 0.00 C ATOM 497 OE1 GLU A 31 32.026 10.500 6.162 1.00 0.00 O ATOM 498 OE2 GLU A 31 31.879 8.478 7.000 1.00 0.00 O ATOM 0 H GLU A 31 30.150 9.094 10.316 1.00 0.00 H new ATOM 0 HA GLU A 31 32.531 10.039 9.274 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.776 11.316 9.411 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.082 11.948 8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 31 29.801 9.207 8.158 1.00 0.00 H new ATOM 0 HG3 GLU A 31 29.556 10.575 7.090 1.00 0.00 H new