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+ 172:sc= 0 (180deg=-0.0602) USER MOD Single : A 22 GLN : amide:sc= -0.195 K(o=-0.19,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.16 K(o=-1.2,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.712 -0.961 0.547 1.00 0.00 N ATOM 2 CA GLY A 16 -12.901 -0.603 -0.887 1.00 0.00 C ATOM 3 C GLY A 16 -11.547 -0.574 -1.587 1.00 0.00 C ATOM 4 O GLY A 16 -10.525 -0.929 -1.000 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.557 -1.327 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.386 0.370 -0.969 1.00 0.00 H new ATOM 7 N PHE A 17 -11.547 -0.147 -2.846 1.00 0.00 N ATOM 8 CA PHE A 17 -10.311 -0.075 -3.618 1.00 0.00 C ATOM 9 C PHE A 17 -9.290 0.812 -2.918 1.00 0.00 C ATOM 10 O PHE A 17 -8.085 0.646 -3.101 1.00 0.00 O ATOM 11 CB PHE A 17 -10.595 0.484 -5.010 1.00 0.00 C ATOM 12 CG PHE A 17 -9.346 0.380 -5.850 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.039 -0.819 -6.502 1.00 0.00 C ATOM 14 CD2 PHE A 17 -8.495 1.484 -5.976 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.881 -0.915 -7.282 1.00 0.00 C ATOM 16 CE2 PHE A 17 -7.335 1.388 -6.755 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.029 0.188 -7.408 1.00 0.00 C ATOM 0 H PHE A 17 -12.382 0.152 -3.350 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.905 -1.083 -3.704 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.410 -0.069 -5.478 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.915 1.524 -4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.696 -1.671 -6.403 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.733 2.410 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.645 -1.840 -7.787 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.677 2.239 -6.852 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.135 0.113 -8.009 1.00 0.00 H new ATOM 27 N LYS A 18 -9.775 1.747 -2.109 1.00 0.00 N ATOM 28 CA LYS A 18 -8.884 2.636 -1.385 1.00 0.00 C ATOM 29 C LYS A 18 -8.078 1.825 -0.389 1.00 0.00 C ATOM 30 O LYS A 18 -6.927 2.142 -0.086 1.00 0.00 O ATOM 31 CB LYS A 18 -9.686 3.714 -0.651 1.00 0.00 C ATOM 32 CG LYS A 18 -10.186 4.757 -1.651 1.00 0.00 C ATOM 33 CD LYS A 18 -10.790 5.942 -0.893 1.00 0.00 C ATOM 34 CE LYS A 18 -11.087 7.078 -1.874 1.00 0.00 C ATOM 35 NZ LYS A 18 -12.229 6.692 -2.750 1.00 0.00 N ATOM 0 H LYS A 18 -10.769 1.906 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.213 3.126 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.530 3.261 -0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.064 4.191 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.364 5.096 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.932 4.315 -2.311 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.706 5.635 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.100 6.284 -0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.326 7.991 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.206 7.290 -2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.519 7.510 -3.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.938 5.915 -3.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.028 6.381 -2.162 1.00 0.00 H new ATOM 49 N ARG A 19 -8.695 0.759 0.105 1.00 0.00 N ATOM 50 CA ARG A 19 -8.033 -0.114 1.054 1.00 0.00 C ATOM 51 C ARG A 19 -6.863 -0.812 0.371 1.00 0.00 C ATOM 52 O ARG A 19 -5.816 -1.037 0.977 1.00 0.00 O ATOM 53 CB ARG A 19 -9.022 -1.154 1.596 1.00 0.00 C ATOM 54 CG ARG A 19 -8.549 -1.660 2.966 1.00 0.00 C ATOM 55 CD ARG A 19 -9.081 -0.740 4.070 1.00 0.00 C ATOM 56 NE ARG A 19 -8.339 -0.955 5.307 1.00 0.00 N ATOM 57 CZ ARG A 19 -8.395 -0.075 6.302 1.00 0.00 C ATOM 58 NH1 ARG A 19 -9.120 1.002 6.181 1.00 0.00 N ATOM 59 NH2 ARG A 19 -7.724 -0.289 7.401 1.00 0.00 N ATOM 0 H ARG A 19 -9.647 0.483 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.661 0.480 1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.015 -0.713 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.105 -1.988 0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.900 -2.679 3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.460 -1.689 2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.991 0.301 3.760 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.141 -0.933 4.235 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.768 -1.794 5.410 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.645 1.170 5.323 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.162 1.677 6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.157 -1.131 7.496 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.767 0.386 8.164 1.00 0.00 H new ATOM 73 N ILE A 20 -7.055 -1.144 -0.903 1.00 0.00 N ATOM 74 CA ILE A 20 -6.031 -1.804 -1.680 1.00 0.00 C ATOM 75 C ILE A 20 -4.903 -0.822 -1.997 1.00 0.00 C ATOM 76 O ILE A 20 -3.734 -1.199 -2.045 1.00 0.00 O ATOM 77 CB ILE A 20 -6.660 -2.334 -2.974 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.367 -3.677 -2.712 1.00 0.00 C ATOM 79 CG2 ILE A 20 -5.578 -2.527 -4.025 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.801 -3.424 -2.239 1.00 0.00 C ATOM 0 H ILE A 20 -7.919 -0.962 -1.414 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.611 -2.635 -1.114 1.00 0.00 H new ATOM 0 HB ILE A 20 -7.393 -1.611 -3.331 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.375 -4.278 -3.621 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.821 -4.245 -1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.027 -2.904 -4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.090 -1.573 -4.224 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.841 -3.243 -3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.297 -4.377 -2.055 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.783 -2.841 -1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.346 -2.874 -3.006 1.00 0.00 H new ATOM 92 N VAL A 21 -5.261 0.442 -2.206 1.00 0.00 N ATOM 93 CA VAL A 21 -4.263 1.462 -2.505 1.00 0.00 C ATOM 94 C VAL A 21 -3.213 1.491 -1.400 1.00 0.00 C ATOM 95 O VAL A 21 -2.027 1.691 -1.660 1.00 0.00 O ATOM 96 CB VAL A 21 -4.929 2.836 -2.627 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.854 3.923 -2.708 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.786 2.873 -3.895 1.00 0.00 C ATOM 0 H VAL A 21 -6.223 0.781 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.783 1.221 -3.453 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.557 3.013 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.330 4.900 -2.795 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.241 3.897 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.224 3.748 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.261 3.850 -3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.155 2.695 -4.766 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.553 2.100 -3.839 1.00 0.00 H new ATOM 108 N GLN A 22 -3.662 1.282 -0.167 1.00 0.00 N ATOM 109 CA GLN A 22 -2.780 1.273 0.973 1.00 0.00 C ATOM 110 C GLN A 22 -1.851 0.061 0.913 1.00 0.00 C ATOM 111 O GLN A 22 -0.732 0.095 1.423 1.00 0.00 O ATOM 112 CB GLN A 22 -3.652 1.221 2.226 1.00 0.00 C ATOM 113 CG GLN A 22 -3.508 2.511 3.037 1.00 0.00 C ATOM 114 CD GLN A 22 -2.294 2.426 3.954 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.936 1.342 4.415 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.635 3.513 4.248 1.00 0.00 N ATOM 0 H GLN A 22 -4.643 1.116 0.060 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.155 2.166 0.984 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.695 1.077 1.944 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.367 0.366 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.405 3.362 2.364 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.408 2.679 3.628 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.934 4.410 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.821 3.466 4.861 1.00 0.00 H new ATOM 125 N ARG A 23 -2.327 -1.008 0.285 1.00 0.00 N ATOM 126 CA ARG A 23 -1.536 -2.227 0.158 1.00 0.00 C ATOM 127 C ARG A 23 -0.240 -1.940 -0.584 1.00 0.00 C ATOM 128 O ARG A 23 0.792 -2.548 -0.301 1.00 0.00 O ATOM 129 CB ARG A 23 -2.349 -3.297 -0.588 1.00 0.00 C ATOM 130 CG ARG A 23 -2.337 -4.616 0.189 1.00 0.00 C ATOM 131 CD ARG A 23 -3.205 -5.647 -0.541 1.00 0.00 C ATOM 132 NE ARG A 23 -3.718 -6.634 0.402 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.730 -7.431 0.079 1.00 0.00 C ATOM 134 NH1 ARG A 23 -5.284 -7.337 -1.099 1.00 0.00 N ATOM 135 NH2 ARG A 23 -5.172 -8.308 0.939 1.00 0.00 N ATOM 0 H ARG A 23 -3.252 -1.056 -0.142 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.290 -2.596 1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.376 -2.955 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.933 -3.450 -1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.316 -4.986 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.713 -4.458 1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.034 -5.146 -1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.619 -6.143 -1.315 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.292 -6.714 1.325 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.940 -6.652 -1.771 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.061 -7.949 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.740 -8.382 1.860 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.949 -8.920 0.690 1.00 0.00 H new ATOM 149 N ILE A 24 -0.288 -1.007 -1.527 1.00 0.00 N ATOM 150 CA ILE A 24 0.901 -0.661 -2.275 1.00 0.00 C ATOM 151 C ILE A 24 1.821 0.186 -1.413 1.00 0.00 C ATOM 152 O ILE A 24 3.039 0.044 -1.459 1.00 0.00 O ATOM 153 CB ILE A 24 0.548 0.108 -3.543 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.345 -0.753 -4.443 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.844 0.438 -4.277 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.720 -0.938 -3.793 1.00 0.00 C ATOM 0 H ILE A 24 -1.127 -0.487 -1.785 1.00 0.00 H new ATOM 0 HA ILE A 24 1.404 -1.585 -2.559 1.00 0.00 H new ATOM 0 HB ILE A 24 0.012 1.022 -3.289 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.455 -0.280 -5.419 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.121 -1.724 -4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.615 0.989 -5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.481 1.047 -3.635 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.363 -0.486 -4.532 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.348 -1.551 -4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.603 -1.430 -2.828 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.188 0.036 -3.649 1.00 0.00 H new ATOM 168 N LYS A 25 1.225 1.060 -0.610 1.00 0.00 N ATOM 169 CA LYS A 25 2.011 1.914 0.270 1.00 0.00 C ATOM 170 C LYS A 25 3.028 1.053 1.002 1.00 0.00 C ATOM 171 O LYS A 25 4.133 1.490 1.315 1.00 0.00 O ATOM 172 CB LYS A 25 1.098 2.635 1.276 1.00 0.00 C ATOM 173 CG LYS A 25 1.001 4.125 0.925 1.00 0.00 C ATOM 174 CD LYS A 25 0.208 4.297 -0.375 1.00 0.00 C ATOM 175 CE LYS A 25 0.532 5.658 -0.998 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.517 6.007 -1.999 1.00 0.00 N ATOM 0 H LYS A 25 0.216 1.195 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 25 2.526 2.673 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.105 2.185 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.491 2.516 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.514 4.669 1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.999 4.548 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.457 3.498 -1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.861 4.223 -0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.580 6.423 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.511 5.628 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.298 6.931 -2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.541 5.281 -2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.444 6.052 -1.529 1.00 0.00 H new ATOM 190 N ASP A 26 2.638 -0.186 1.254 1.00 0.00 N ATOM 191 CA ASP A 26 3.507 -1.132 1.930 1.00 0.00 C ATOM 192 C ASP A 26 4.596 -1.609 0.978 1.00 0.00 C ATOM 193 O ASP A 26 5.699 -1.958 1.401 1.00 0.00 O ATOM 194 CB ASP A 26 2.682 -2.328 2.397 1.00 0.00 C ATOM 195 CG ASP A 26 3.496 -3.181 3.365 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.410 -3.849 2.910 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.192 -3.153 4.547 1.00 0.00 O ATOM 0 H ASP A 26 1.724 -0.559 1.000 1.00 0.00 H new ATOM 0 HA ASP A 26 3.971 -0.645 2.788 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.770 -1.983 2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.378 -2.928 1.539 1.00 0.00 H new ATOM 202 N PHE A 27 4.279 -1.617 -0.315 1.00 0.00 N ATOM 203 CA PHE A 27 5.241 -2.052 -1.318 1.00 0.00 C ATOM 204 C PHE A 27 6.323 -0.997 -1.498 1.00 0.00 C ATOM 205 O PHE A 27 7.507 -1.318 -1.583 1.00 0.00 O ATOM 206 CB PHE A 27 4.527 -2.315 -2.655 1.00 0.00 C ATOM 207 CG PHE A 27 5.187 -1.525 -3.764 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.964 -0.147 -3.869 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.026 -2.166 -4.675 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.578 0.588 -4.883 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.640 -1.432 -5.692 1.00 0.00 C ATOM 212 CZ PHE A 27 6.418 -0.054 -5.798 1.00 0.00 C ATOM 0 H PHE A 27 3.374 -1.330 -0.687 1.00 0.00 H new ATOM 0 HA PHE A 27 5.708 -2.978 -0.981 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.558 -3.379 -2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.476 -2.036 -2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.314 0.349 -3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.201 -3.229 -4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.405 1.651 -4.961 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.288 -1.929 -6.399 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.894 0.512 -6.585 1.00 0.00 H new ATOM 222 N LEU A 28 5.913 0.266 -1.563 1.00 0.00 N ATOM 223 CA LEU A 28 6.875 1.336 -1.738 1.00 0.00 C ATOM 224 C LEU A 28 7.659 1.527 -0.451 1.00 0.00 C ATOM 225 O LEU A 28 8.855 1.808 -0.481 1.00 0.00 O ATOM 226 CB LEU A 28 6.177 2.635 -2.173 1.00 0.00 C ATOM 227 CG LEU A 28 5.597 3.358 -0.957 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.688 4.183 -0.251 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.462 4.288 -1.407 1.00 0.00 C ATOM 0 H LEU A 28 4.940 0.565 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 28 7.572 1.067 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.887 3.284 -2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.382 2.408 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 28 5.210 2.616 -0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.258 4.691 0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.488 3.521 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.091 4.922 -0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.049 4.803 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.851 5.021 -2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.679 3.701 -1.887 1.00 0.00 H new ATOM 241 N ARG A 29 6.994 1.320 0.681 1.00 0.00 N ATOM 242 CA ARG A 29 7.667 1.425 1.964 1.00 0.00 C ATOM 243 C ARG A 29 8.733 0.350 2.011 1.00 0.00 C ATOM 244 O ARG A 29 9.769 0.497 2.659 1.00 0.00 O ATOM 245 CB ARG A 29 6.671 1.219 3.109 1.00 0.00 C ATOM 246 CG ARG A 29 5.839 2.489 3.317 1.00 0.00 C ATOM 247 CD ARG A 29 6.621 3.495 4.169 1.00 0.00 C ATOM 248 NE ARG A 29 6.975 2.903 5.453 1.00 0.00 N ATOM 249 CZ ARG A 29 7.905 3.451 6.229 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.520 4.535 5.843 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.204 2.903 7.375 1.00 0.00 N ATOM 0 H ARG A 29 6.004 1.082 0.734 1.00 0.00 H new ATOM 0 HA ARG A 29 8.110 2.415 2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.015 0.378 2.884 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.205 0.970 4.026 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.590 2.932 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.897 2.240 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.524 3.804 3.642 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.022 4.392 4.327 1.00 0.00 H new ATOM 0 HE ARG A 29 6.501 2.054 5.761 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.287 4.962 4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.234 4.956 6.438 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.724 2.054 7.675 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.918 3.323 7.971 1.00 0.00 H new ATOM 265 N ASN A 30 8.458 -0.731 1.289 1.00 0.00 N ATOM 266 CA ASN A 30 9.381 -1.849 1.209 1.00 0.00 C ATOM 267 C ASN A 30 10.471 -1.552 0.181 1.00 0.00 C ATOM 268 O ASN A 30 11.634 -1.901 0.379 1.00 0.00 O ATOM 269 CB ASN A 30 8.622 -3.120 0.814 1.00 0.00 C ATOM 270 CG ASN A 30 9.596 -4.203 0.361 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.508 -4.571 1.102 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.456 -4.737 -0.822 1.00 0.00 N ATOM 0 H ASN A 30 7.600 -0.853 0.751 1.00 0.00 H new ATOM 0 HA ASN A 30 9.846 -1.999 2.184 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.037 -3.479 1.660 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.918 -2.896 0.012 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.103 -5.461 -1.135 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.700 -4.430 -1.434 1.00 0.00 H new ATOM 279 N LEU A 31 10.084 -0.903 -0.918 1.00 0.00 N ATOM 280 CA LEU A 31 11.042 -0.567 -1.966 1.00 0.00 C ATOM 281 C LEU A 31 11.764 0.736 -1.633 1.00 0.00 C ATOM 282 O LEU A 31 12.982 0.747 -1.459 1.00 0.00 O ATOM 283 CB LEU A 31 10.330 -0.442 -3.319 1.00 0.00 C ATOM 284 CG LEU A 31 10.379 -1.785 -4.056 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.531 -2.813 -3.303 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.830 -1.606 -5.472 1.00 0.00 C ATOM 0 H LEU A 31 9.126 -0.604 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 31 11.778 -1.368 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.295 -0.136 -3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.806 0.332 -3.921 1.00 0.00 H new ATOM 0 HG LEU A 31 11.410 -2.136 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.566 -3.768 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.923 -2.939 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.499 -2.465 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.864 -2.560 -5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.799 -1.256 -5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.435 -0.875 -6.007 1.00 0.00 H new ATOM 298 N VAL A 32 11.012 1.829 -1.529 1.00 0.00 N ATOM 299 CA VAL A 32 11.619 3.112 -1.196 1.00 0.00 C ATOM 300 C VAL A 32 12.526 2.934 0.006 1.00 0.00 C ATOM 301 O VAL A 32 13.561 3.591 0.117 1.00 0.00 O ATOM 302 CB VAL A 32 10.542 4.148 -0.864 1.00 0.00 C ATOM 303 CG1 VAL A 32 11.194 5.385 -0.241 1.00 0.00 C ATOM 304 CG2 VAL A 32 9.806 4.544 -2.144 1.00 0.00 C ATOM 0 H VAL A 32 10.002 1.853 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 32 12.192 3.464 -2.054 1.00 0.00 H new ATOM 0 HB VAL A 32 9.833 3.721 -0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.426 6.121 -0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 32 11.716 5.100 0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.905 5.815 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.039 5.282 -1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.515 4.971 -2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.339 3.662 -2.583 1.00 0.00 H new HETATM 314 N NH2 A 33 12.187 2.073 0.917 1.00 0.00 N TER 317 NH2 A 33