USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ -168:sc= -4.33! (180deg=-4.62!) USER MOD Single : A 22 GLN : amide:sc= -7.54! C(o=-7.5!,f=-4.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.135 -2.039 0.125 1.00 0.00 N ATOM 2 CA GLY A 16 -12.517 -1.030 -0.903 1.00 0.00 C ATOM 3 C GLY A 16 -11.378 -0.865 -1.903 1.00 0.00 C ATOM 4 O GLY A 16 -10.382 -1.582 -1.844 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.424 -1.346 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.737 -0.075 -0.426 1.00 0.00 H new ATOM 7 N PHE A 17 -11.536 0.085 -2.820 1.00 0.00 N ATOM 8 CA PHE A 17 -10.518 0.344 -3.831 1.00 0.00 C ATOM 9 C PHE A 17 -9.352 1.114 -3.221 1.00 0.00 C ATOM 10 O PHE A 17 -8.190 0.829 -3.505 1.00 0.00 O ATOM 11 CB PHE A 17 -11.135 1.145 -4.987 1.00 0.00 C ATOM 12 CG PHE A 17 -10.144 2.168 -5.495 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.061 1.762 -6.284 1.00 0.00 C ATOM 14 CD2 PHE A 17 -10.312 3.521 -5.178 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.145 2.710 -6.755 1.00 0.00 C ATOM 16 CE2 PHE A 17 -9.396 4.469 -5.648 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.312 4.064 -6.437 1.00 0.00 C ATOM 0 H PHE A 17 -12.357 0.686 -2.883 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.143 -0.606 -4.212 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.421 0.471 -5.795 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.044 1.643 -4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.932 0.718 -6.529 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.149 3.833 -4.571 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.309 2.397 -7.364 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.525 5.513 -5.402 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.605 4.795 -6.800 1.00 0.00 H new ATOM 27 N LYS A 18 -9.672 2.091 -2.386 1.00 0.00 N ATOM 28 CA LYS A 18 -8.639 2.889 -1.744 1.00 0.00 C ATOM 29 C LYS A 18 -7.983 2.084 -0.628 1.00 0.00 C ATOM 30 O LYS A 18 -6.808 2.278 -0.314 1.00 0.00 O ATOM 31 CB LYS A 18 -9.232 4.187 -1.191 1.00 0.00 C ATOM 32 CG LYS A 18 -10.489 3.884 -0.374 1.00 0.00 C ATOM 33 CD LYS A 18 -11.041 5.188 0.214 1.00 0.00 C ATOM 34 CE LYS A 18 -11.983 4.878 1.384 1.00 0.00 C ATOM 35 NZ LYS A 18 -11.207 4.888 2.658 1.00 0.00 N ATOM 0 H LYS A 18 -10.628 2.348 -2.139 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.882 3.148 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.497 4.695 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.476 4.863 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.241 3.410 -1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.255 3.182 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.220 5.819 0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.575 5.746 -0.555 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.784 5.616 1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.454 3.906 1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.787 4.484 3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.343 4.321 2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.950 5.866 2.900 1.00 0.00 H new ATOM 49 N ARG A 19 -8.746 1.163 -0.044 1.00 0.00 N ATOM 50 CA ARG A 19 -8.219 0.321 1.021 1.00 0.00 C ATOM 51 C ARG A 19 -7.053 -0.506 0.485 1.00 0.00 C ATOM 52 O ARG A 19 -5.961 -0.508 1.055 1.00 0.00 O ATOM 53 CB ARG A 19 -9.315 -0.623 1.551 1.00 0.00 C ATOM 54 CG ARG A 19 -9.990 -0.023 2.797 1.00 0.00 C ATOM 55 CD ARG A 19 -11.097 0.955 2.380 1.00 0.00 C ATOM 56 NE ARG A 19 -11.078 2.150 3.224 1.00 0.00 N ATOM 57 CZ ARG A 19 -10.911 2.081 4.545 1.00 0.00 C ATOM 58 NH1 ARG A 19 -10.831 0.923 5.143 1.00 0.00 N ATOM 59 NH2 ARG A 19 -10.851 3.178 5.249 1.00 0.00 N ATOM 0 H ARG A 19 -9.720 0.984 -0.288 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.877 0.958 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.060 -0.796 0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.880 -1.592 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.410 -0.819 3.411 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.249 0.493 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.964 1.239 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.068 0.466 2.456 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.196 3.065 2.788 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.896 0.063 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.703 0.879 6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.932 4.085 4.789 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.723 3.129 6.260 1.00 0.00 H new ATOM 73 N ILE A 20 -7.300 -1.206 -0.617 1.00 0.00 N ATOM 74 CA ILE A 20 -6.275 -2.037 -1.236 1.00 0.00 C ATOM 75 C ILE A 20 -5.091 -1.185 -1.685 1.00 0.00 C ATOM 76 O ILE A 20 -3.934 -1.597 -1.573 1.00 0.00 O ATOM 77 CB ILE A 20 -6.859 -2.783 -2.437 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.576 -1.790 -3.353 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.857 -3.836 -1.951 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.241 -2.545 -4.502 1.00 0.00 C ATOM 0 H ILE A 20 -8.199 -1.214 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.926 -2.759 -0.498 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.054 -3.272 -2.986 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.324 -1.233 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.866 -1.062 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.272 -4.367 -2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.349 -4.544 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.662 -3.348 -1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.752 -1.837 -5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.483 -3.082 -5.072 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.964 -3.255 -4.101 1.00 0.00 H new ATOM 92 N VAL A 21 -5.382 0.013 -2.184 1.00 0.00 N ATOM 93 CA VAL A 21 -4.323 0.906 -2.631 1.00 0.00 C ATOM 94 C VAL A 21 -3.301 1.078 -1.516 1.00 0.00 C ATOM 95 O VAL A 21 -2.113 1.272 -1.771 1.00 0.00 O ATOM 96 CB VAL A 21 -4.908 2.267 -3.027 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.786 3.308 -3.121 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.602 2.148 -4.390 1.00 0.00 C ATOM 0 H VAL A 21 -6.327 0.382 -2.287 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.834 0.474 -3.504 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.629 2.580 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.208 4.273 -3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.290 3.397 -2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.062 2.995 -3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.018 3.115 -4.672 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.878 1.832 -5.141 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.404 1.412 -4.327 1.00 0.00 H new ATOM 108 N GLN A 22 -3.773 0.999 -0.276 1.00 0.00 N ATOM 109 CA GLN A 22 -2.889 1.140 0.869 1.00 0.00 C ATOM 110 C GLN A 22 -1.887 -0.021 0.912 1.00 0.00 C ATOM 111 O GLN A 22 -0.762 0.135 1.384 1.00 0.00 O ATOM 112 CB GLN A 22 -3.721 1.213 2.165 1.00 0.00 C ATOM 113 CG GLN A 22 -3.738 -0.139 2.890 1.00 0.00 C ATOM 114 CD GLN A 22 -2.465 -0.305 3.706 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.352 -1.235 4.504 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.495 0.548 3.549 1.00 0.00 N ATOM 0 H GLN A 22 -4.753 0.840 -0.042 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.321 2.066 0.776 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.307 1.977 2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.741 1.515 1.929 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.609 -0.201 3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.824 -0.949 2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.594 1.317 2.886 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.635 0.448 4.089 1.00 0.00 H new ATOM 125 N ARG A 23 -2.300 -1.182 0.405 1.00 0.00 N ATOM 126 CA ARG A 23 -1.420 -2.348 0.387 1.00 0.00 C ATOM 127 C ARG A 23 -0.143 -2.027 -0.366 1.00 0.00 C ATOM 128 O ARG A 23 0.939 -2.472 0.014 1.00 0.00 O ATOM 129 CB ARG A 23 -2.113 -3.542 -0.275 1.00 0.00 C ATOM 130 CG ARG A 23 -3.367 -3.921 0.513 1.00 0.00 C ATOM 131 CD ARG A 23 -4.147 -4.991 -0.258 1.00 0.00 C ATOM 132 NE ARG A 23 -5.135 -5.621 0.611 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.126 -6.351 0.108 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.228 -6.512 -1.182 1.00 0.00 N ATOM 135 NH2 ARG A 23 -6.996 -6.907 0.907 1.00 0.00 N ATOM 0 H ARG A 23 -3.226 -1.339 0.006 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.180 -2.607 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.380 -3.294 -1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.431 -4.391 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.091 -4.296 1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.992 -3.041 0.669 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.643 -4.541 -1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.460 -5.744 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.064 -5.499 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.547 -6.078 -1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.988 -7.072 -1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.915 -6.781 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.757 -7.467 0.522 1.00 0.00 H new ATOM 149 N ILE A 24 -0.265 -1.237 -1.424 1.00 0.00 N ATOM 150 CA ILE A 24 0.905 -0.866 -2.188 1.00 0.00 C ATOM 151 C ILE A 24 1.786 0.014 -1.324 1.00 0.00 C ATOM 152 O ILE A 24 3.011 -0.041 -1.398 1.00 0.00 O ATOM 153 CB ILE A 24 0.520 -0.113 -3.458 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.276 -1.035 -4.388 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.797 0.332 -4.164 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.587 -1.443 -3.714 1.00 0.00 C ATOM 0 H ILE A 24 -1.146 -0.850 -1.763 1.00 0.00 H new ATOM 0 HA ILE A 24 1.437 -1.771 -2.483 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.093 0.751 -3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.483 -0.526 -5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.312 -1.921 -4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.540 0.872 -5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.369 0.984 -3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.396 -0.543 -4.418 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.149 -2.098 -4.379 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.370 -1.969 -2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.177 -0.553 -3.498 1.00 0.00 H new ATOM 168 N LYS A 25 1.143 0.812 -0.482 1.00 0.00 N ATOM 169 CA LYS A 25 1.868 1.690 0.419 1.00 0.00 C ATOM 170 C LYS A 25 2.960 0.894 1.114 1.00 0.00 C ATOM 171 O LYS A 25 4.029 1.409 1.434 1.00 0.00 O ATOM 172 CB LYS A 25 0.907 2.284 1.455 1.00 0.00 C ATOM 173 CG LYS A 25 1.321 3.716 1.798 1.00 0.00 C ATOM 174 CD LYS A 25 0.649 4.686 0.823 1.00 0.00 C ATOM 175 CE LYS A 25 1.273 6.078 0.961 1.00 0.00 C ATOM 176 NZ LYS A 25 0.268 7.111 0.582 1.00 0.00 N ATOM 0 H LYS A 25 0.127 0.868 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 25 2.317 2.507 -0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.111 2.275 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.908 1.671 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.033 3.954 2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.405 3.817 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.764 4.326 -0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.421 4.736 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.607 6.239 1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.153 6.159 0.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.690 8.057 0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.030 6.960 -0.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.559 7.038 1.209 1.00 0.00 H new ATOM 190 N ASP A 26 2.669 -0.376 1.335 1.00 0.00 N ATOM 191 CA ASP A 26 3.614 -1.273 1.977 1.00 0.00 C ATOM 192 C ASP A 26 4.716 -1.654 0.994 1.00 0.00 C ATOM 193 O ASP A 26 5.849 -1.937 1.389 1.00 0.00 O ATOM 194 CB ASP A 26 2.882 -2.532 2.432 1.00 0.00 C ATOM 195 CG ASP A 26 3.778 -3.356 3.350 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.689 -3.989 2.845 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.538 -3.344 4.546 1.00 0.00 O ATOM 0 H ASP A 26 1.783 -0.811 1.078 1.00 0.00 H new ATOM 0 HA ASP A 26 4.059 -0.774 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.965 -2.260 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.591 -3.126 1.566 1.00 0.00 H new ATOM 202 N PHE A 27 4.372 -1.656 -0.291 1.00 0.00 N ATOM 203 CA PHE A 27 5.337 -2.004 -1.327 1.00 0.00 C ATOM 204 C PHE A 27 6.365 -0.892 -1.482 1.00 0.00 C ATOM 205 O PHE A 27 7.561 -1.153 -1.608 1.00 0.00 O ATOM 206 CB PHE A 27 4.610 -2.246 -2.662 1.00 0.00 C ATOM 207 CG PHE A 27 5.212 -1.385 -3.752 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.940 -0.013 -3.794 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.047 -1.958 -4.714 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.498 0.786 -4.792 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.606 -1.160 -5.714 1.00 0.00 C ATOM 212 CZ PHE A 27 6.334 0.213 -5.755 1.00 0.00 C ATOM 0 H PHE A 27 3.441 -1.423 -0.637 1.00 0.00 H new ATOM 0 HA PHE A 27 5.854 -2.918 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.683 -3.298 -2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.550 -2.018 -2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.295 0.430 -3.050 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.260 -3.016 -4.684 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.285 1.844 -4.821 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.251 -1.603 -6.459 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.769 0.828 -6.529 1.00 0.00 H new ATOM 222 N LEU A 28 5.894 0.349 -1.478 1.00 0.00 N ATOM 223 CA LEU A 28 6.794 1.475 -1.624 1.00 0.00 C ATOM 224 C LEU A 28 7.616 1.628 -0.357 1.00 0.00 C ATOM 225 O LEU A 28 8.771 2.047 -0.401 1.00 0.00 O ATOM 226 CB LEU A 28 6.016 2.757 -1.957 1.00 0.00 C ATOM 227 CG LEU A 28 5.374 3.332 -0.694 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.377 4.212 0.071 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.152 4.178 -1.079 1.00 0.00 C ATOM 0 H LEU A 28 4.909 0.594 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 28 7.473 1.292 -2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.687 3.493 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.247 2.541 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 28 5.068 2.505 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.901 4.612 0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.242 3.614 0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.699 5.035 -0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.695 4.588 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.465 4.994 -1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.427 3.554 -1.602 1.00 0.00 H new ATOM 241 N ARG A 29 7.027 1.239 0.770 1.00 0.00 N ATOM 242 CA ARG A 29 7.734 1.290 2.037 1.00 0.00 C ATOM 243 C ARG A 29 8.887 0.308 1.965 1.00 0.00 C ATOM 244 O ARG A 29 9.936 0.499 2.581 1.00 0.00 O ATOM 245 CB ARG A 29 6.793 0.898 3.183 1.00 0.00 C ATOM 246 CG ARG A 29 5.892 2.086 3.563 1.00 0.00 C ATOM 247 CD ARG A 29 6.330 2.646 4.917 1.00 0.00 C ATOM 248 NE ARG A 29 5.971 1.716 5.994 1.00 0.00 N ATOM 249 CZ ARG A 29 4.729 1.275 6.176 1.00 0.00 C ATOM 250 NH1 ARG A 29 3.742 1.775 5.483 1.00 0.00 N ATOM 251 NH2 ARG A 29 4.490 0.366 7.081 1.00 0.00 N ATOM 0 H ARG A 29 6.071 0.889 0.828 1.00 0.00 H new ATOM 0 HA ARG A 29 8.100 2.300 2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.179 0.048 2.884 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.375 0.582 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.954 2.862 2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.851 1.766 3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.407 2.815 4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.856 3.612 5.089 1.00 0.00 H new ATOM 0 HE ARG A 29 6.703 1.395 6.628 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.921 2.508 4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.792 1.432 5.628 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.254 -0.004 7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.539 0.026 7.223 1.00 0.00 H new ATOM 265 N ASN A 30 8.671 -0.746 1.184 1.00 0.00 N ATOM 266 CA ASN A 30 9.678 -1.774 0.994 1.00 0.00 C ATOM 267 C ASN A 30 10.702 -1.318 -0.043 1.00 0.00 C ATOM 268 O ASN A 30 11.898 -1.571 0.098 1.00 0.00 O ATOM 269 CB ASN A 30 9.005 -3.074 0.535 1.00 0.00 C ATOM 270 CG ASN A 30 10.006 -3.973 -0.181 1.00 0.00 C ATOM 271 OD1 ASN A 30 11.128 -4.158 0.290 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.663 -4.547 -1.302 1.00 0.00 N ATOM 0 H ASN A 30 7.803 -0.907 0.673 1.00 0.00 H new ATOM 0 HA ASN A 30 10.193 -1.952 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.589 -3.598 1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.174 -2.844 -0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.325 -5.150 -1.790 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.733 -4.392 -1.690 1.00 0.00 H new ATOM 279 N LEU A 31 10.222 -0.641 -1.086 1.00 0.00 N ATOM 280 CA LEU A 31 11.107 -0.154 -2.139 1.00 0.00 C ATOM 281 C LEU A 31 11.720 1.185 -1.744 1.00 0.00 C ATOM 282 O LEU A 31 12.939 1.305 -1.619 1.00 0.00 O ATOM 283 CB LEU A 31 10.336 -0.010 -3.456 1.00 0.00 C ATOM 284 CG LEU A 31 10.449 -1.308 -4.263 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.742 -2.440 -3.513 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.794 -1.114 -5.634 1.00 0.00 C ATOM 0 H LEU A 31 9.236 -0.420 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 31 11.910 -0.878 -2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.289 0.214 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.734 0.825 -4.033 1.00 0.00 H new ATOM 0 HG LEU A 31 11.500 -1.564 -4.396 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.823 -3.363 -4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.209 -2.578 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.690 -2.187 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.874 -2.036 -6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.743 -0.858 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.299 -0.309 -6.168 1.00 0.00 H new ATOM 298 N VAL A 32 10.873 2.192 -1.541 1.00 0.00 N ATOM 299 CA VAL A 32 11.364 3.507 -1.150 1.00 0.00 C ATOM 300 C VAL A 32 12.323 3.363 0.025 1.00 0.00 C ATOM 301 O VAL A 32 13.218 4.187 0.210 1.00 0.00 O ATOM 302 CB VAL A 32 10.188 4.421 -0.766 1.00 0.00 C ATOM 303 CG1 VAL A 32 9.903 4.320 0.740 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.531 5.873 -1.115 1.00 0.00 C ATOM 0 H VAL A 32 9.860 2.123 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 32 11.892 3.957 -1.991 1.00 0.00 H new ATOM 0 HB VAL A 32 9.304 4.104 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.068 4.972 0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.651 3.291 0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.788 4.625 1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.697 6.520 -0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.422 6.179 -0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.719 5.955 -2.186 1.00 0.00 H new HETATM 314 N NH2 A 33 12.184 2.343 0.825 1.00 0.00 N TER 317 NH2 A 33