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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -7.58! C(o=-7.6!,f=-4.3!) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.108 (180deg=-0.682) USER MOD Single : A 30 ASN : amide:sc= -5.68! C(o=-5.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.037 -2.069 0.046 1.00 0.00 N ATOM 2 CA GLY A 16 -12.521 -1.305 -1.138 1.00 0.00 C ATOM 3 C GLY A 16 -11.338 -0.935 -2.026 1.00 0.00 C ATOM 4 O GLY A 16 -10.213 -1.377 -1.791 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.238 -1.903 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.042 -0.404 -0.814 1.00 0.00 H new ATOM 7 N PHE A 17 -11.599 -0.123 -3.044 1.00 0.00 N ATOM 8 CA PHE A 17 -10.548 0.300 -3.960 1.00 0.00 C ATOM 9 C PHE A 17 -9.489 1.110 -3.222 1.00 0.00 C ATOM 10 O PHE A 17 -8.306 1.046 -3.548 1.00 0.00 O ATOM 11 CB PHE A 17 -11.145 1.143 -5.088 1.00 0.00 C ATOM 12 CG PHE A 17 -10.044 1.594 -6.018 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.566 0.726 -7.007 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.501 2.878 -5.891 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.545 1.142 -7.869 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.480 3.294 -6.754 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.002 2.427 -7.742 1.00 0.00 C ATOM 0 H PHE A 17 -12.523 0.253 -3.255 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.080 -0.590 -4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.885 0.562 -5.638 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.663 2.008 -4.674 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.985 -0.265 -7.105 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.869 3.547 -5.128 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.176 0.473 -8.632 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.061 4.285 -6.657 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.214 2.748 -8.407 1.00 0.00 H new ATOM 27 N LYS A 18 -9.922 1.868 -2.222 1.00 0.00 N ATOM 28 CA LYS A 18 -9.000 2.680 -1.438 1.00 0.00 C ATOM 29 C LYS A 18 -8.224 1.801 -0.465 1.00 0.00 C ATOM 30 O LYS A 18 -7.054 2.055 -0.174 1.00 0.00 O ATOM 31 CB LYS A 18 -9.776 3.747 -0.666 1.00 0.00 C ATOM 32 CG LYS A 18 -10.564 4.614 -1.651 1.00 0.00 C ATOM 33 CD LYS A 18 -11.227 5.769 -0.899 1.00 0.00 C ATOM 34 CE LYS A 18 -11.832 6.752 -1.903 1.00 0.00 C ATOM 35 NZ LYS A 18 -12.544 7.836 -1.169 1.00 0.00 N ATOM 0 H LYS A 18 -10.899 1.937 -1.936 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.296 3.166 -2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.455 3.276 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.089 4.366 -0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.899 5.003 -2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.321 4.013 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.003 5.387 -0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.494 6.278 -0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.048 7.177 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.524 6.232 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.956 8.505 -1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.302 7.423 -0.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.872 8.338 -0.554 1.00 0.00 H new ATOM 49 N ARG A 19 -8.888 0.765 0.034 1.00 0.00 N ATOM 50 CA ARG A 19 -8.258 -0.150 0.975 1.00 0.00 C ATOM 51 C ARG A 19 -7.025 -0.795 0.345 1.00 0.00 C ATOM 52 O ARG A 19 -5.957 -0.842 0.954 1.00 0.00 O ATOM 53 CB ARG A 19 -9.254 -1.240 1.392 1.00 0.00 C ATOM 54 CG ARG A 19 -8.855 -1.820 2.755 1.00 0.00 C ATOM 55 CD ARG A 19 -9.047 -0.768 3.863 1.00 0.00 C ATOM 56 NE ARG A 19 -9.808 0.377 3.377 1.00 0.00 N ATOM 57 CZ ARG A 19 -10.388 1.223 4.221 1.00 0.00 C ATOM 58 NH1 ARG A 19 -10.289 1.033 5.509 1.00 0.00 N ATOM 59 NH2 ARG A 19 -11.059 2.245 3.763 1.00 0.00 N ATOM 0 H ARG A 19 -9.856 0.539 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.951 0.414 1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.260 -0.824 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.275 -2.031 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.458 -2.701 2.973 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.815 -2.144 2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.564 -1.219 4.710 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.074 -0.435 4.224 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.896 0.531 2.373 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.766 0.234 5.868 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.735 1.683 6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.138 2.394 2.757 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.504 2.895 4.411 1.00 0.00 H new ATOM 73 N ILE A 20 -7.188 -1.291 -0.877 1.00 0.00 N ATOM 74 CA ILE A 20 -6.087 -1.936 -1.587 1.00 0.00 C ATOM 75 C ILE A 20 -4.976 -0.936 -1.894 1.00 0.00 C ATOM 76 O ILE A 20 -3.794 -1.273 -1.836 1.00 0.00 O ATOM 77 CB ILE A 20 -6.595 -2.559 -2.889 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.412 -1.525 -3.669 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.480 -3.766 -2.569 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.932 -2.151 -4.964 1.00 0.00 C ATOM 0 H ILE A 20 -8.066 -1.260 -1.395 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.681 -2.718 -0.945 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.744 -2.880 -3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.247 -1.174 -3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.795 -0.656 -3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.841 -4.209 -3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.901 -4.505 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.329 -3.445 -1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.513 -1.413 -5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.090 -2.480 -5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.564 -3.007 -4.726 1.00 0.00 H new ATOM 92 N VAL A 21 -5.357 0.297 -2.218 1.00 0.00 N ATOM 93 CA VAL A 21 -4.373 1.331 -2.529 1.00 0.00 C ATOM 94 C VAL A 21 -3.359 1.456 -1.399 1.00 0.00 C ATOM 95 O VAL A 21 -2.188 1.756 -1.633 1.00 0.00 O ATOM 96 CB VAL A 21 -5.077 2.675 -2.749 1.00 0.00 C ATOM 97 CG1 VAL A 21 -4.045 3.808 -2.745 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.806 2.657 -4.098 1.00 0.00 C ATOM 0 H VAL A 21 -6.329 0.603 -2.272 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.848 1.049 -3.441 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.796 2.838 -1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.550 4.761 -2.902 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.527 3.825 -1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.322 3.645 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.306 3.613 -4.254 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.086 2.490 -4.899 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.545 1.856 -4.102 1.00 0.00 H new ATOM 108 N GLN A 22 -3.813 1.227 -0.173 1.00 0.00 N ATOM 109 CA GLN A 22 -2.933 1.318 0.980 1.00 0.00 C ATOM 110 C GLN A 22 -1.961 0.136 1.008 1.00 0.00 C ATOM 111 O GLN A 22 -0.854 0.240 1.531 1.00 0.00 O ATOM 112 CB GLN A 22 -3.780 1.383 2.266 1.00 0.00 C ATOM 113 CG GLN A 22 -3.748 0.048 3.018 1.00 0.00 C ATOM 114 CD GLN A 22 -2.459 -0.061 3.817 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.291 -0.989 4.607 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.535 0.841 3.655 1.00 0.00 N ATOM 0 H GLN A 22 -4.778 0.979 0.045 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.336 2.228 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.405 2.177 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.810 1.637 2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.607 -0.025 3.685 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.820 -0.779 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.680 1.608 2.998 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.665 0.781 4.185 1.00 0.00 H new ATOM 125 N ARG A 23 -2.383 -0.990 0.443 1.00 0.00 N ATOM 126 CA ARG A 23 -1.536 -2.178 0.418 1.00 0.00 C ATOM 127 C ARG A 23 -0.251 -1.915 -0.359 1.00 0.00 C ATOM 128 O ARG A 23 0.793 -2.487 -0.046 1.00 0.00 O ATOM 129 CB ARG A 23 -2.308 -3.367 -0.185 1.00 0.00 C ATOM 130 CG ARG A 23 -1.923 -3.571 -1.654 1.00 0.00 C ATOM 131 CD ARG A 23 -2.933 -4.509 -2.319 1.00 0.00 C ATOM 132 NE ARG A 23 -3.264 -5.612 -1.425 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.330 -6.376 -1.641 1.00 0.00 C ATOM 134 NH1 ARG A 23 -5.100 -6.145 -2.669 1.00 0.00 N ATOM 135 NH2 ARG A 23 -4.606 -7.356 -0.825 1.00 0.00 N ATOM 0 H ARG A 23 -3.295 -1.106 0.001 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.259 -2.427 1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.093 -4.273 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.380 -3.189 -0.106 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.904 -2.613 -2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.920 -3.991 -1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.837 -3.957 -2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.520 -4.898 -3.250 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.667 -5.801 -0.620 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.884 -5.379 -3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.918 -6.731 -2.835 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.004 -7.536 -0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.424 -7.942 -0.990 1.00 0.00 H new ATOM 149 N ILE A 24 -0.318 -1.044 -1.363 1.00 0.00 N ATOM 150 CA ILE A 24 0.868 -0.738 -2.137 1.00 0.00 C ATOM 151 C ILE A 24 1.798 0.130 -1.313 1.00 0.00 C ATOM 152 O ILE A 24 3.016 -0.004 -1.375 1.00 0.00 O ATOM 153 CB ILE A 24 0.524 -0.011 -3.431 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.347 -0.909 -4.313 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.827 0.313 -4.161 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.814 -0.692 -3.960 1.00 0.00 C ATOM 0 H ILE A 24 -1.163 -0.551 -1.650 1.00 0.00 H new ATOM 0 HA ILE A 24 1.352 -1.680 -2.394 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.024 0.905 -3.211 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.177 -0.680 -5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.077 -1.955 -4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.603 0.834 -5.092 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.449 0.948 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.360 -0.612 -4.383 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.437 -1.330 -4.586 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.977 -0.942 -2.912 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.078 0.352 -4.129 1.00 0.00 H new ATOM 168 N LYS A 25 1.205 1.020 -0.528 1.00 0.00 N ATOM 169 CA LYS A 25 1.997 1.906 0.318 1.00 0.00 C ATOM 170 C LYS A 25 3.041 1.079 1.053 1.00 0.00 C ATOM 171 O LYS A 25 4.142 1.543 1.334 1.00 0.00 O ATOM 172 CB LYS A 25 1.097 2.637 1.331 1.00 0.00 C ATOM 173 CG LYS A 25 0.949 4.113 0.949 1.00 0.00 C ATOM 174 CD LYS A 25 0.005 4.236 -0.246 1.00 0.00 C ATOM 175 CE LYS A 25 -0.057 5.695 -0.699 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.464 6.554 0.449 1.00 0.00 N ATOM 0 H LYS A 25 0.195 1.148 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 25 2.486 2.656 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.116 2.163 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.523 2.555 2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.560 4.681 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.923 4.536 0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.352 3.605 -1.064 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.991 3.886 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.915 6.011 -1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.768 5.803 -1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.784 7.478 0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.239 6.095 0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.347 6.689 1.086 1.00 0.00 H new ATOM 190 N ASP A 26 2.682 -0.159 1.351 1.00 0.00 N ATOM 191 CA ASP A 26 3.590 -1.062 2.035 1.00 0.00 C ATOM 192 C ASP A 26 4.659 -1.555 1.064 1.00 0.00 C ATOM 193 O ASP A 26 5.793 -1.843 1.454 1.00 0.00 O ATOM 194 CB ASP A 26 2.804 -2.255 2.569 1.00 0.00 C ATOM 195 CG ASP A 26 3.682 -3.095 3.491 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.664 -3.637 3.011 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.360 -3.184 4.665 1.00 0.00 O ATOM 0 H ASP A 26 1.770 -0.560 1.130 1.00 0.00 H new ATOM 0 HA ASP A 26 4.070 -0.535 2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.924 -1.907 3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.447 -2.865 1.739 1.00 0.00 H new ATOM 202 N PHE A 27 4.288 -1.641 -0.211 1.00 0.00 N ATOM 203 CA PHE A 27 5.221 -2.098 -1.232 1.00 0.00 C ATOM 204 C PHE A 27 6.318 -1.062 -1.428 1.00 0.00 C ATOM 205 O PHE A 27 7.497 -1.402 -1.525 1.00 0.00 O ATOM 206 CB PHE A 27 4.474 -2.349 -2.552 1.00 0.00 C ATOM 207 CG PHE A 27 5.141 -1.600 -3.682 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.959 -0.218 -3.808 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.940 -2.285 -4.599 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.576 0.479 -4.846 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.556 -1.588 -5.639 1.00 0.00 C ATOM 212 CZ PHE A 27 6.375 -0.205 -5.765 1.00 0.00 C ATOM 0 H PHE A 27 3.359 -1.403 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 27 5.677 -3.034 -0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.460 -3.416 -2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.436 -2.029 -2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.339 0.310 -3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.081 -3.352 -4.504 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.436 1.546 -4.939 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.174 -2.117 -6.349 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.852 0.332 -6.571 1.00 0.00 H new ATOM 222 N LEU A 28 5.923 0.204 -1.488 1.00 0.00 N ATOM 223 CA LEU A 28 6.884 1.273 -1.676 1.00 0.00 C ATOM 224 C LEU A 28 7.701 1.458 -0.407 1.00 0.00 C ATOM 225 O LEU A 28 8.864 1.856 -0.458 1.00 0.00 O ATOM 226 CB LEU A 28 6.182 2.574 -2.098 1.00 0.00 C ATOM 227 CG LEU A 28 5.509 3.235 -0.897 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.532 4.040 -0.079 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.399 4.171 -1.390 1.00 0.00 C ATOM 0 H LEU A 28 4.953 0.509 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 28 7.565 1.003 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.907 3.259 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.439 2.360 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 28 5.086 2.459 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.033 4.503 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.317 3.374 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.972 4.814 -0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.916 4.645 -0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.829 4.938 -2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.662 3.597 -1.951 1.00 0.00 H new ATOM 241 N ARG A 29 7.097 1.125 0.730 1.00 0.00 N ATOM 242 CA ARG A 29 7.789 1.215 2.003 1.00 0.00 C ATOM 243 C ARG A 29 9.003 0.312 1.939 1.00 0.00 C ATOM 244 O ARG A 29 10.062 0.623 2.484 1.00 0.00 O ATOM 245 CB ARG A 29 6.866 0.758 3.130 1.00 0.00 C ATOM 246 CG ARG A 29 5.855 1.872 3.452 1.00 0.00 C ATOM 247 CD ARG A 29 6.346 2.720 4.629 1.00 0.00 C ATOM 248 NE ARG A 29 5.284 2.855 5.617 1.00 0.00 N ATOM 249 CZ ARG A 29 4.039 3.183 5.277 1.00 0.00 C ATOM 250 NH1 ARG A 29 3.750 3.459 4.035 1.00 0.00 N ATOM 251 NH2 ARG A 29 3.109 3.238 6.190 1.00 0.00 N ATOM 0 H ARG A 29 6.135 0.792 0.792 1.00 0.00 H new ATOM 0 HA ARG A 29 8.090 2.245 2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.340 -0.151 2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.451 0.516 4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.711 2.504 2.576 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.886 1.434 3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.221 2.256 5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.654 3.704 4.276 1.00 0.00 H new ATOM 0 HE ARG A 29 5.501 2.693 6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.478 3.424 3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.796 3.710 3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.336 3.030 7.162 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.155 3.489 5.932 1.00 0.00 H new ATOM 265 N ASN A 30 8.832 -0.812 1.250 1.00 0.00 N ATOM 266 CA ASN A 30 9.913 -1.767 1.093 1.00 0.00 C ATOM 267 C ASN A 30 10.901 -1.287 0.033 1.00 0.00 C ATOM 268 O ASN A 30 12.111 -1.263 0.265 1.00 0.00 O ATOM 269 CB ASN A 30 9.363 -3.135 0.688 1.00 0.00 C ATOM 270 CG ASN A 30 8.090 -3.444 1.463 1.00 0.00 C ATOM 271 OD1 ASN A 30 8.077 -3.377 2.693 1.00 0.00 O ATOM 272 ND2 ASN A 30 7.012 -3.781 0.813 1.00 0.00 N ATOM 0 H ASN A 30 7.959 -1.079 0.795 1.00 0.00 H new ATOM 0 HA ASN A 30 10.427 -1.855 2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.158 -3.149 -0.382 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.110 -3.906 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.154 -3.990 1.323 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.027 -3.835 -0.205 1.00 0.00 H new ATOM 279 N LEU A 31 10.379 -0.910 -1.134 1.00 0.00 N ATOM 280 CA LEU A 31 11.232 -0.440 -2.222 1.00 0.00 C ATOM 281 C LEU A 31 11.890 0.885 -1.853 1.00 0.00 C ATOM 282 O LEU A 31 13.114 0.974 -1.768 1.00 0.00 O ATOM 283 CB LEU A 31 10.415 -0.278 -3.508 1.00 0.00 C ATOM 284 CG LEU A 31 10.419 -1.592 -4.295 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.663 -2.664 -3.507 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.737 -1.375 -5.648 1.00 0.00 C ATOM 0 H LEU A 31 9.382 -0.921 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 31 12.012 -1.183 -2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.392 0.008 -3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.834 0.523 -4.117 1.00 0.00 H new ATOM 0 HG LEU A 31 11.447 -1.918 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.667 -3.598 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.149 -2.818 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.634 -2.341 -3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.739 -2.309 -6.210 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.709 -1.049 -5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.277 -0.613 -6.210 1.00 0.00 H new ATOM 298 N VAL A 32 11.077 1.911 -1.624 1.00 0.00 N ATOM 299 CA VAL A 32 11.616 3.213 -1.255 1.00 0.00 C ATOM 300 C VAL A 32 12.527 3.050 -0.046 1.00 0.00 C ATOM 301 O VAL A 32 13.426 3.859 0.178 1.00 0.00 O ATOM 302 CB VAL A 32 10.474 4.193 -0.938 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.168 4.191 0.566 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.878 5.607 -1.366 1.00 0.00 C ATOM 0 H VAL A 32 10.060 1.868 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 32 12.190 3.619 -2.088 1.00 0.00 H new ATOM 0 HB VAL A 32 9.584 3.879 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.358 4.890 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.871 3.189 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.058 4.493 1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.068 6.301 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.775 5.909 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.079 5.619 -2.437 1.00 0.00 H new HETATM 314 N NH2 A 33 12.345 2.025 0.740 1.00 0.00 N TER 317 NH2 A 33