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=0.000987 K(o=0.00099,f=-0.58) USER MOD Single : A 16 LYS NZ :NH3+ -141:sc= -1.15 (180deg=-3.2!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 20 HIS : no HD1:sc= -0.802 K(o=-0.8,f=0.22) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= -0.0223 (180deg=-0.171) USER MOD Single : A 30 SER OG : rot 69:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 0.956 -9.294 9.179 1.00 0.00 N ATOM 108 CA ALA A 8 2.095 -9.047 10.070 1.00 0.00 C ATOM 109 C ALA A 8 3.380 -8.951 9.270 1.00 0.00 C ATOM 110 O ALA A 8 4.409 -8.513 9.777 1.00 0.00 O ATOM 111 CB ALA A 8 2.213 -10.136 11.134 1.00 0.00 C ATOM 0 HA ALA A 8 1.923 -8.098 10.578 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.066 -9.924 11.778 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.303 -10.159 11.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.354 -11.103 10.651 1.00 0.00 H new ATOM 117 N ASP A 9 3.302 -9.354 8.007 1.00 0.00 N ATOM 118 CA ASP A 9 4.423 -9.249 7.100 1.00 0.00 C ATOM 119 C ASP A 9 4.804 -7.785 6.963 1.00 0.00 C ATOM 120 O ASP A 9 5.979 -7.447 6.811 1.00 0.00 O ATOM 121 CB ASP A 9 4.084 -9.840 5.712 1.00 0.00 C ATOM 122 CG ASP A 9 3.240 -8.909 4.844 1.00 0.00 C ATOM 123 OD1 ASP A 9 2.026 -8.741 5.133 1.00 0.00 O ATOM 124 OD2 ASP A 9 3.788 -8.351 3.860 1.00 0.00 O ATOM 0 H ASP A 9 2.463 -9.759 7.592 1.00 0.00 H new ATOM 0 HA ASP A 9 5.258 -9.821 7.505 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.011 -10.071 5.188 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.551 -10.781 5.847 1.00 0.00 H new ATOM 129 N ALA A 10 3.791 -6.907 7.032 1.00 0.00 N ATOM 130 CA ALA A 10 4.034 -5.456 6.958 1.00 0.00 C ATOM 131 C ALA A 10 4.884 -4.974 8.132 1.00 0.00 C ATOM 132 O ALA A 10 5.675 -4.035 7.998 1.00 0.00 O ATOM 133 CB ALA A 10 2.719 -4.677 6.902 1.00 0.00 C ATOM 0 H ALA A 10 2.811 -7.169 7.137 1.00 0.00 H new ATOM 0 HA ALA A 10 4.585 -5.267 6.037 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.931 -3.609 6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.154 -4.980 6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.134 -4.886 7.798 1.00 0.00 H new ATOM 139 N GLU A 11 4.737 -5.636 9.273 1.00 0.00 N ATOM 140 CA GLU A 11 5.494 -5.277 10.474 1.00 0.00 C ATOM 141 C GLU A 11 6.958 -5.641 10.276 1.00 0.00 C ATOM 142 O GLU A 11 7.861 -4.869 10.607 1.00 0.00 O ATOM 143 CB GLU A 11 4.932 -6.007 11.711 1.00 0.00 C ATOM 144 CG GLU A 11 5.560 -5.578 13.023 1.00 0.00 C ATOM 145 CD GLU A 11 5.269 -4.134 13.350 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.213 -3.860 13.959 1.00 0.00 O ATOM 147 OE2 GLU A 11 6.089 -3.269 13.005 1.00 0.00 O ATOM 0 H GLU A 11 4.102 -6.425 9.396 1.00 0.00 H new ATOM 0 HA GLU A 11 5.403 -4.204 10.640 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.857 -5.836 11.763 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.079 -7.080 11.584 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.187 -6.213 13.827 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.639 -5.727 12.973 1.00 0.00 H new ATOM 154 N LEU A 12 7.175 -6.821 9.707 1.00 0.00 N ATOM 155 CA LEU A 12 8.524 -7.322 9.416 1.00 0.00 C ATOM 156 C LEU A 12 9.270 -6.341 8.520 1.00 0.00 C ATOM 157 O LEU A 12 10.453 -6.053 8.734 1.00 0.00 O ATOM 158 CB LEU A 12 8.456 -8.705 8.725 1.00 0.00 C ATOM 159 CG LEU A 12 8.198 -9.940 9.623 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.150 -9.663 10.691 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.761 -11.114 8.765 1.00 0.00 C ATOM 0 H LEU A 12 6.428 -7.459 9.433 1.00 0.00 H new ATOM 0 HA LEU A 12 9.058 -7.425 10.360 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.669 -8.666 7.972 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.396 -8.864 8.196 1.00 0.00 H new ATOM 0 HG LEU A 12 9.131 -10.178 10.134 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.002 -10.557 11.296 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.487 -8.845 11.328 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.209 -9.388 10.215 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.580 -11.981 9.400 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.845 -10.856 8.234 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.544 -11.349 8.044 1.00 0.00 H new ATOM 173 N GLN A 13 8.559 -5.820 7.527 1.00 0.00 N ATOM 174 CA GLN A 13 9.124 -4.867 6.584 1.00 0.00 C ATOM 175 C GLN A 13 9.573 -3.594 7.288 1.00 0.00 C ATOM 176 O GLN A 13 10.685 -3.118 7.065 1.00 0.00 O ATOM 177 CB GLN A 13 8.109 -4.526 5.496 1.00 0.00 C ATOM 178 CG GLN A 13 7.686 -5.716 4.657 1.00 0.00 C ATOM 179 CD GLN A 13 6.653 -5.353 3.613 1.00 0.00 C ATOM 180 OE1 GLN A 13 6.617 -4.226 3.119 1.00 0.00 O ATOM 181 NE2 GLN A 13 5.807 -6.296 3.276 1.00 0.00 N ATOM 0 H GLN A 13 7.579 -6.046 7.355 1.00 0.00 H new ATOM 0 HA GLN A 13 9.997 -5.333 6.126 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.225 -4.089 5.961 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.534 -3.765 4.842 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.562 -6.139 4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.282 -6.490 5.309 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.871 -7.217 3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.085 -6.109 2.580 1.00 0.00 H new ATOM 190 N ARG A 14 8.716 -3.059 8.154 1.00 0.00 N ATOM 191 CA ARG A 14 9.029 -1.811 8.865 1.00 0.00 C ATOM 192 C ARG A 14 10.219 -1.995 9.800 1.00 0.00 C ATOM 193 O ARG A 14 11.086 -1.135 9.881 1.00 0.00 O ATOM 194 CB ARG A 14 7.822 -1.287 9.663 1.00 0.00 C ATOM 195 CG ARG A 14 8.101 0.037 10.368 1.00 0.00 C ATOM 196 CD ARG A 14 6.940 0.471 11.246 1.00 0.00 C ATOM 197 NE ARG A 14 6.672 -0.489 12.320 1.00 0.00 N ATOM 198 CZ ARG A 14 6.602 -0.180 13.620 1.00 0.00 C ATOM 199 NH1 ARG A 14 6.798 1.069 14.031 1.00 0.00 N ATOM 200 NH2 ARG A 14 6.336 -1.127 14.498 1.00 0.00 N ATOM 0 H ARG A 14 7.807 -3.461 8.383 1.00 0.00 H new ATOM 0 HA ARG A 14 9.283 -1.073 8.104 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.975 -1.161 8.989 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.532 -2.032 10.404 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.000 -0.059 10.977 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.301 0.808 9.624 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.159 1.447 11.679 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.046 0.587 10.633 1.00 0.00 H new ATOM 0 HE ARG A 14 6.528 -1.464 12.057 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.004 1.803 13.353 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.742 1.294 15.024 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.186 -2.086 14.184 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.281 -0.901 15.491 1.00 0.00 H new ATOM 214 N LEU A 15 10.256 -3.122 10.489 1.00 0.00 N ATOM 215 CA LEU A 15 11.333 -3.406 11.446 1.00 0.00 C ATOM 216 C LEU A 15 12.683 -3.443 10.749 1.00 0.00 C ATOM 217 O LEU A 15 13.662 -2.863 11.222 1.00 0.00 O ATOM 218 CB LEU A 15 11.091 -4.732 12.176 1.00 0.00 C ATOM 219 CG LEU A 15 9.806 -4.821 13.002 1.00 0.00 C ATOM 220 CD1 LEU A 15 9.726 -6.156 13.719 1.00 0.00 C ATOM 221 CD2 LEU A 15 9.716 -3.668 13.996 1.00 0.00 C ATOM 0 H LEU A 15 9.557 -3.861 10.410 1.00 0.00 H new ATOM 0 HA LEU A 15 11.336 -2.600 12.180 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.080 -5.533 11.437 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.937 -4.919 12.837 1.00 0.00 H new ATOM 0 HG LEU A 15 8.958 -4.745 12.321 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.806 -6.202 14.301 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.732 -6.963 12.987 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.582 -6.263 14.385 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.794 -3.754 14.571 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.570 -3.703 14.673 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.720 -2.721 13.456 1.00 0.00 H new ATOM 233 N LYS A 16 12.722 -4.108 9.615 1.00 0.00 N ATOM 234 CA LYS A 16 13.965 -4.218 8.852 1.00 0.00 C ATOM 235 C LYS A 16 14.308 -2.884 8.194 1.00 0.00 C ATOM 236 O LYS A 16 15.468 -2.468 8.168 1.00 0.00 O ATOM 237 CB LYS A 16 13.891 -5.337 7.802 1.00 0.00 C ATOM 238 CG LYS A 16 15.204 -5.551 7.048 1.00 0.00 C ATOM 239 CD LYS A 16 15.164 -6.778 6.134 1.00 0.00 C ATOM 240 CE LYS A 16 14.395 -6.530 4.835 1.00 0.00 C ATOM 241 NZ LYS A 16 12.940 -6.332 5.053 1.00 0.00 N ATOM 0 H LYS A 16 11.920 -4.580 9.197 1.00 0.00 H new ATOM 0 HA LYS A 16 14.759 -4.478 9.551 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.607 -6.268 8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.104 -5.101 7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.425 -4.666 6.452 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.017 -5.663 7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.184 -7.079 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.704 -7.608 6.669 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.806 -5.651 4.338 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.545 -7.375 4.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.408 -6.802 4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.668 -6.741 5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.724 -5.315 5.049 1.00 0.00 H new ATOM 255 N ASN A 17 13.289 -2.200 7.699 1.00 0.00 N ATOM 256 CA ASN A 17 13.482 -0.897 7.052 1.00 0.00 C ATOM 257 C ASN A 17 13.975 0.123 8.072 1.00 0.00 C ATOM 258 O ASN A 17 14.791 0.992 7.760 1.00 0.00 O ATOM 259 CB ASN A 17 12.185 -0.404 6.386 1.00 0.00 C ATOM 260 CG ASN A 17 12.371 0.914 5.662 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.164 1.984 6.231 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.766 0.845 4.403 1.00 0.00 N ATOM 0 H ASN A 17 12.320 -2.518 7.729 1.00 0.00 H new ATOM 0 HA ASN A 17 14.233 -1.014 6.271 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.834 -1.157 5.680 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.410 -0.292 7.145 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.910 1.700 3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.927 -0.063 3.968 1.00 0.00 H new ATOM 269 N GLU A 18 13.488 -0.008 9.297 1.00 0.00 N ATOM 270 CA GLU A 18 13.891 0.851 10.397 1.00 0.00 C ATOM 271 C GLU A 18 15.397 0.731 10.630 1.00 0.00 C ATOM 272 O GLU A 18 16.072 1.707 10.958 1.00 0.00 O ATOM 273 CB GLU A 18 13.128 0.453 11.669 1.00 0.00 C ATOM 274 CG GLU A 18 13.292 1.413 12.835 1.00 0.00 C ATOM 275 CD GLU A 18 12.698 2.775 12.554 1.00 0.00 C ATOM 276 OE1 GLU A 18 13.468 3.731 12.327 1.00 0.00 O ATOM 277 OE2 GLU A 18 11.464 2.899 12.559 1.00 0.00 O ATOM 0 H GLU A 18 12.800 -0.716 9.555 1.00 0.00 H new ATOM 0 HA GLU A 18 13.656 1.886 10.148 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.068 0.372 11.430 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.461 -0.537 11.981 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.817 0.989 13.720 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.352 1.523 13.064 1.00 0.00 H new ATOM 284 N ARG A 19 15.922 -0.476 10.438 1.00 0.00 N ATOM 285 CA ARG A 19 17.348 -0.723 10.623 1.00 0.00 C ATOM 286 C ARG A 19 18.168 -0.006 9.554 1.00 0.00 C ATOM 287 O ARG A 19 19.305 0.386 9.795 1.00 0.00 O ATOM 288 CB ARG A 19 17.649 -2.224 10.629 1.00 0.00 C ATOM 289 CG ARG A 19 16.819 -3.004 11.639 1.00 0.00 C ATOM 290 CD ARG A 19 16.897 -2.382 13.027 1.00 0.00 C ATOM 291 NE ARG A 19 15.954 -3.003 13.956 1.00 0.00 N ATOM 292 CZ ARG A 19 15.284 -2.340 14.902 1.00 0.00 C ATOM 293 NH1 ARG A 19 15.460 -1.030 15.060 1.00 0.00 N ATOM 294 NH2 ARG A 19 14.439 -2.988 15.690 1.00 0.00 N ATOM 0 H ARG A 19 15.384 -1.295 10.156 1.00 0.00 H new ATOM 0 HA ARG A 19 17.635 -0.320 11.594 1.00 0.00 H new ATOM 0 HB2 ARG A 19 17.468 -2.627 9.633 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.707 -2.374 10.846 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.780 -3.035 11.311 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.170 -4.035 11.681 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.910 -2.486 13.415 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.689 -1.314 12.959 1.00 0.00 H new ATOM 0 HE ARG A 19 15.798 -4.008 13.876 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.110 -0.526 14.456 1.00 0.00 H new ATOM 0 HH12 ARG A 19 14.945 -0.530 15.785 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.301 -3.992 15.574 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.927 -2.483 16.413 1.00 0.00 H new ATOM 308 N HIS A 20 17.582 0.168 8.374 1.00 0.00 N ATOM 309 CA HIS A 20 18.244 0.925 7.303 1.00 0.00 C ATOM 310 C HIS A 20 18.529 2.350 7.779 1.00 0.00 C ATOM 311 O HIS A 20 19.630 2.875 7.587 1.00 0.00 O ATOM 312 CB HIS A 20 17.391 0.960 6.022 1.00 0.00 C ATOM 313 CG HIS A 20 17.308 -0.349 5.289 1.00 0.00 C ATOM 314 ND1 HIS A 20 17.459 -0.454 3.923 1.00 0.00 N ATOM 315 CD2 HIS A 20 17.067 -1.605 5.733 1.00 0.00 C ATOM 316 CE1 HIS A 20 17.314 -1.710 3.558 1.00 0.00 C ATOM 317 NE2 HIS A 20 17.075 -2.433 4.637 1.00 0.00 N ATOM 0 H HIS A 20 16.661 -0.198 8.131 1.00 0.00 H new ATOM 0 HA HIS A 20 19.181 0.422 7.065 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.382 1.280 6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.801 1.713 5.349 1.00 0.00 H new ATOM 0 HD2 HIS A 20 16.900 -1.901 6.758 1.00 0.00 H new ATOM 0 HE1 HIS A 20 17.379 -2.086 2.548 1.00 0.00 H new ATOM 0 HE2 HIS A 20 16.921 -3.441 4.654 1.00 0.00 H new ATOM 325 N GLU A 21 17.532 2.956 8.427 1.00 0.00 N ATOM 326 CA GLU A 21 17.672 4.311 8.986 1.00 0.00 C ATOM 327 C GLU A 21 18.676 4.301 10.139 1.00 0.00 C ATOM 328 O GLU A 21 19.394 5.279 10.371 1.00 0.00 O ATOM 329 CB GLU A 21 16.311 4.842 9.485 1.00 0.00 C ATOM 330 CG GLU A 21 16.363 6.255 10.054 1.00 0.00 C ATOM 331 CD GLU A 21 15.054 6.673 10.692 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.076 6.907 9.954 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.994 6.770 11.938 1.00 0.00 O ATOM 0 H GLU A 21 16.616 2.533 8.580 1.00 0.00 H new ATOM 0 HA GLU A 21 18.034 4.970 8.197 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.600 4.821 8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.929 4.167 10.251 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.160 6.316 10.795 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.615 6.955 9.257 1.00 0.00 H new ATOM 340 N GLU A 22 18.730 3.178 10.841 1.00 0.00 N ATOM 341 CA GLU A 22 19.637 3.012 11.975 1.00 0.00 C ATOM 342 C GLU A 22 21.086 3.068 11.503 1.00 0.00 C ATOM 343 O GLU A 22 21.899 3.810 12.060 1.00 0.00 O ATOM 344 CB GLU A 22 19.358 1.684 12.713 1.00 0.00 C ATOM 345 CG GLU A 22 20.261 1.426 13.910 1.00 0.00 C ATOM 346 CD GLU A 22 20.123 2.475 14.988 1.00 0.00 C ATOM 347 OE1 GLU A 22 21.159 3.019 15.433 1.00 0.00 O ATOM 348 OE2 GLU A 22 18.977 2.758 15.408 1.00 0.00 O ATOM 0 H GLU A 22 18.152 2.360 10.645 1.00 0.00 H new ATOM 0 HA GLU A 22 19.465 3.830 12.675 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.321 1.680 13.049 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.467 0.861 12.007 1.00 0.00 H new ATOM 0 HG2 GLU A 22 20.028 0.448 14.330 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.298 1.390 13.575 1.00 0.00 H new ATOM 355 N ALA A 23 21.404 2.297 10.458 1.00 0.00 N ATOM 356 CA ALA A 23 22.764 2.268 9.902 1.00 0.00 C ATOM 357 C ALA A 23 23.172 3.633 9.356 1.00 0.00 C ATOM 358 O ALA A 23 24.361 3.945 9.270 1.00 0.00 O ATOM 359 CB ALA A 23 22.890 1.203 8.810 1.00 0.00 C ATOM 0 H ALA A 23 20.742 1.686 9.980 1.00 0.00 H new ATOM 0 HA ALA A 23 23.441 2.011 10.717 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.906 1.204 8.416 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.664 0.223 9.230 1.00 0.00 H new ATOM 0 HB3 ALA A 23 22.189 1.423 8.005 1.00 0.00 H new ATOM 365 N GLU A 24 22.185 4.447 9.003 1.00 0.00 N ATOM 366 CA GLU A 24 22.460 5.784 8.490 1.00 0.00 C ATOM 367 C GLU A 24 22.993 6.673 9.609 1.00 0.00 C ATOM 368 O GLU A 24 24.049 7.292 9.475 1.00 0.00 O ATOM 369 CB GLU A 24 21.213 6.410 7.849 1.00 0.00 C ATOM 370 CG GLU A 24 20.771 5.729 6.568 1.00 0.00 C ATOM 371 CD GLU A 24 21.832 5.781 5.491 1.00 0.00 C ATOM 372 OE1 GLU A 24 22.014 6.850 4.875 1.00 0.00 O ATOM 373 OE2 GLU A 24 22.496 4.753 5.253 1.00 0.00 O ATOM 0 H GLU A 24 21.195 4.208 9.061 1.00 0.00 H new ATOM 0 HA GLU A 24 23.219 5.698 7.712 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.393 6.379 8.567 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.413 7.461 7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.523 4.689 6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.862 6.205 6.202 1.00 0.00 H new ATOM 380 N LEU A 25 22.263 6.716 10.720 1.00 0.00 N ATOM 381 CA LEU A 25 22.675 7.495 11.881 1.00 0.00 C ATOM 382 C LEU A 25 23.958 6.926 12.475 1.00 0.00 C ATOM 383 O LEU A 25 24.822 7.663 12.941 1.00 0.00 O ATOM 384 CB LEU A 25 21.566 7.509 12.930 1.00 0.00 C ATOM 385 CG LEU A 25 20.239 8.123 12.481 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.213 8.034 13.591 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.434 9.571 12.050 1.00 0.00 C ATOM 0 H LEU A 25 21.381 6.218 10.840 1.00 0.00 H new ATOM 0 HA LEU A 25 22.866 8.519 11.561 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.381 6.484 13.251 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.922 8.057 13.802 1.00 0.00 H new ATOM 0 HG LEU A 25 19.873 7.558 11.624 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.275 8.475 13.255 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.049 6.988 13.852 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.575 8.574 14.466 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.478 9.989 11.734 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.825 10.150 12.887 1.00 0.00 H new ATOM 0 HD23 LEU A 25 21.139 9.612 11.220 1.00 0.00 H new ATOM 399 N GLU A 26 24.053 5.610 12.482 1.00 0.00 N ATOM 400 CA GLU A 26 25.257 4.938 12.947 1.00 0.00 C ATOM 401 C GLU A 26 26.474 5.381 12.128 1.00 0.00 C ATOM 402 O GLU A 26 27.521 5.712 12.687 1.00 0.00 O ATOM 403 CB GLU A 26 25.102 3.427 12.883 1.00 0.00 C ATOM 404 CG GLU A 26 26.287 2.681 13.461 1.00 0.00 C ATOM 405 CD GLU A 26 26.111 1.193 13.408 1.00 0.00 C ATOM 406 OE1 GLU A 26 26.562 0.575 12.424 1.00 0.00 O ATOM 407 OE2 GLU A 26 25.516 0.629 14.350 1.00 0.00 O ATOM 0 H GLU A 26 23.312 4.982 12.171 1.00 0.00 H new ATOM 0 HA GLU A 26 25.414 5.220 13.988 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.200 3.137 13.423 1.00 0.00 H new ATOM 0 HB3 GLU A 26 24.963 3.126 11.845 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.188 2.957 12.913 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.436 2.989 14.496 1.00 0.00 H new ATOM 414 N ARG A 27 26.323 5.412 10.805 1.00 0.00 N ATOM 415 CA ARG A 27 27.414 5.845 9.925 1.00 0.00 C ATOM 416 C ARG A 27 27.731 7.316 10.166 1.00 0.00 C ATOM 417 O ARG A 27 28.864 7.759 9.980 1.00 0.00 O ATOM 418 CB ARG A 27 27.072 5.614 8.444 1.00 0.00 C ATOM 419 CG ARG A 27 28.219 5.933 7.495 1.00 0.00 C ATOM 420 CD ARG A 27 27.836 5.683 6.047 1.00 0.00 C ATOM 421 NE ARG A 27 26.809 6.615 5.579 1.00 0.00 N ATOM 422 CZ ARG A 27 25.536 6.285 5.342 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.113 5.039 5.543 1.00 0.00 N ATOM 424 NH2 ARG A 27 24.687 7.203 4.897 1.00 0.00 N ATOM 0 H ARG A 27 25.466 5.146 10.320 1.00 0.00 H new ATOM 0 HA ARG A 27 28.291 5.243 10.163 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.777 4.574 8.306 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.211 6.228 8.179 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.515 6.975 7.619 1.00 0.00 H new ATOM 0 HG3 ARG A 27 29.085 5.323 7.753 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.721 5.774 5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.473 4.661 5.940 1.00 0.00 H new ATOM 0 HE ARG A 27 27.084 7.585 5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.762 4.328 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.140 4.795 5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.007 8.158 4.737 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.715 6.953 4.715 1.00 0.00 H new ATOM 438 N LEU A 28 26.731 8.053 10.623 1.00 0.00 N ATOM 439 CA LEU A 28 26.897 9.471 10.923 1.00 0.00 C ATOM 440 C LEU A 28 27.812 9.630 12.135 1.00 0.00 C ATOM 441 O LEU A 28 28.553 10.606 12.251 1.00 0.00 O ATOM 442 CB LEU A 28 25.533 10.143 11.191 1.00 0.00 C ATOM 443 CG LEU A 28 25.570 11.644 11.479 1.00 0.00 C ATOM 444 CD1 LEU A 28 26.064 12.410 10.267 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.195 12.139 11.903 1.00 0.00 C ATOM 0 H LEU A 28 25.792 7.694 10.796 1.00 0.00 H new ATOM 0 HA LEU A 28 27.348 9.961 10.060 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.891 9.975 10.326 1.00 0.00 H new ATOM 0 HB3 LEU A 28 25.064 9.642 12.038 1.00 0.00 H new ATOM 0 HG LEU A 28 26.266 11.819 12.299 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.083 13.476 10.493 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.069 12.076 10.010 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.396 12.229 9.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.240 13.209 12.104 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.478 11.949 11.104 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.881 11.613 12.805 1.00 0.00 H new ATOM 457 N LYS A 29 27.776 8.638 13.018 1.00 0.00 N ATOM 458 CA LYS A 29 28.602 8.645 14.212 1.00 0.00 C ATOM 459 C LYS A 29 30.006 8.169 13.877 1.00 0.00 C ATOM 460 O LYS A 29 30.964 8.484 14.578 1.00 0.00 O ATOM 461 CB LYS A 29 28.009 7.737 15.292 1.00 0.00 C ATOM 462 CG LYS A 29 26.594 8.089 15.711 1.00 0.00 C ATOM 463 CD LYS A 29 26.135 7.201 16.854 1.00 0.00 C ATOM 464 CE LYS A 29 24.707 7.508 17.269 1.00 0.00 C ATOM 465 NZ LYS A 29 23.735 7.211 16.188 1.00 0.00 N ATOM 0 H LYS A 29 27.179 7.816 12.925 1.00 0.00 H new ATOM 0 HA LYS A 29 28.639 9.667 14.590 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.021 6.709 14.930 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.653 7.773 16.171 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.549 9.135 16.016 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.919 7.975 14.862 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.210 6.156 16.554 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.799 7.336 17.708 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.454 6.924 18.154 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.629 8.559 17.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 22.770 7.222 16.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.816 7.930 15.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.937 6.272 15.788 1.00 0.00 H new ATOM 479 N SER A 30 30.126 7.430 12.785 1.00 0.00 N ATOM 480 CA SER A 30 31.401 6.888 12.374 1.00 0.00 C ATOM 481 C SER A 30 32.192 7.945 11.615 1.00 0.00 C ATOM 482 O SER A 30 33.367 8.187 11.899 1.00 0.00 O ATOM 483 CB SER A 30 31.184 5.653 11.496 1.00 0.00 C ATOM 484 OG SER A 30 30.286 4.737 12.112 1.00 0.00 O ATOM 0 H SER A 30 29.349 7.194 12.168 1.00 0.00 H new ATOM 0 HA SER A 30 31.967 6.594 13.258 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.790 5.957 10.526 1.00 0.00 H new ATOM 0 HB3 SER A 30 32.139 5.162 11.312 1.00 0.00 H new ATOM 0 HG SER A 30 29.386 5.125 12.134 1.00 0.00 H new ATOM 490 N GLU A 31 31.523 8.598 10.668 1.00 0.00 N ATOM 491 CA GLU A 31 32.138 9.642 9.864 1.00 0.00 C ATOM 492 C GLU A 31 32.660 10.776 10.734 1.00 0.00 C ATOM 493 O GLU A 31 33.810 11.176 10.615 1.00 0.00 O ATOM 494 CB GLU A 31 31.143 10.184 8.838 1.00 0.00 C ATOM 495 CG GLU A 31 30.820 9.207 7.722 1.00 0.00 C ATOM 496 CD GLU A 31 32.046 8.838 6.916 1.00 0.00 C ATOM 497 OE1 GLU A 31 32.494 7.677 7.002 1.00 0.00 O ATOM 498 OE2 GLU A 31 32.576 9.712 6.206 1.00 0.00 O ATOM 0 H GLU A 31 30.545 8.417 10.440 1.00 0.00 H new ATOM 0 HA GLU A 31 32.985 9.200 9.339 1.00 0.00 H new ATOM 0 HB2 GLU A 31 30.219 10.455 9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.546 11.098 8.402 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.381 8.304 8.147 1.00 0.00 H new ATOM 0 HG3 GLU A 31 30.071 9.646 7.062 1.00 0.00 H new