USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 165 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.267 K(o=-0.27,f=-2.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -6.04! K(o=-6!,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.320 -2.331 -0.417 1.00 0.00 N ATOM 2 CA GLY A 16 -12.596 -1.184 -1.329 1.00 0.00 C ATOM 3 C GLY A 16 -11.370 -0.912 -2.192 1.00 0.00 C ATOM 4 O GLY A 16 -10.315 -1.516 -1.997 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.456 -1.407 -1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.849 -0.297 -0.748 1.00 0.00 H new ATOM 7 N PHE A 17 -11.517 0.000 -3.147 1.00 0.00 N ATOM 8 CA PHE A 17 -10.417 0.348 -4.040 1.00 0.00 C ATOM 9 C PHE A 17 -9.345 1.138 -3.295 1.00 0.00 C ATOM 10 O PHE A 17 -8.154 0.984 -3.561 1.00 0.00 O ATOM 11 CB PHE A 17 -10.943 1.178 -5.213 1.00 0.00 C ATOM 12 CG PHE A 17 -9.795 1.548 -6.122 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.212 0.576 -6.944 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.315 2.864 -6.146 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.149 0.918 -7.788 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.253 3.205 -6.991 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.669 2.234 -7.812 1.00 0.00 C ATOM 0 H PHE A 17 -12.383 0.510 -3.323 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.973 -0.574 -4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.691 0.611 -5.767 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.434 2.079 -4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.583 -0.438 -6.927 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.764 3.615 -5.513 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.699 0.167 -8.421 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.883 4.220 -7.010 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.849 2.499 -8.463 1.00 0.00 H new ATOM 27 N LYS A 18 -9.771 1.982 -2.362 1.00 0.00 N ATOM 28 CA LYS A 18 -8.830 2.782 -1.588 1.00 0.00 C ATOM 29 C LYS A 18 -8.150 1.919 -0.534 1.00 0.00 C ATOM 30 O LYS A 18 -6.970 2.099 -0.230 1.00 0.00 O ATOM 31 CB LYS A 18 -9.561 3.942 -0.909 1.00 0.00 C ATOM 32 CG LYS A 18 -10.453 4.654 -1.929 1.00 0.00 C ATOM 33 CD LYS A 18 -11.233 5.771 -1.233 1.00 0.00 C ATOM 34 CE LYS A 18 -12.262 6.356 -2.202 1.00 0.00 C ATOM 35 NZ LYS A 18 -12.991 7.473 -1.538 1.00 0.00 N ATOM 0 H LYS A 18 -10.752 2.129 -2.125 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.074 3.181 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.164 3.570 -0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.840 4.643 -0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.845 5.067 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.143 3.943 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.733 5.382 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.550 6.551 -0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.765 6.716 -3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.965 5.583 -2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.691 7.871 -2.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.477 7.115 -0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.315 8.214 -1.262 1.00 0.00 H new ATOM 49 N ARG A 19 -8.909 0.984 0.024 1.00 0.00 N ATOM 50 CA ARG A 19 -8.379 0.097 1.048 1.00 0.00 C ATOM 51 C ARG A 19 -7.194 -0.699 0.513 1.00 0.00 C ATOM 52 O ARG A 19 -6.188 -0.870 1.202 1.00 0.00 O ATOM 53 CB ARG A 19 -9.472 -0.863 1.523 1.00 0.00 C ATOM 54 CG ARG A 19 -10.543 -0.077 2.283 1.00 0.00 C ATOM 55 CD ARG A 19 -11.682 -1.016 2.686 1.00 0.00 C ATOM 56 NE ARG A 19 -12.488 -0.408 3.738 1.00 0.00 N ATOM 57 CZ ARG A 19 -13.696 -0.872 4.035 1.00 0.00 C ATOM 58 NH1 ARG A 19 -14.182 -1.892 3.381 1.00 0.00 N ATOM 59 NH2 ARG A 19 -14.397 -0.309 4.981 1.00 0.00 N ATOM 0 H ARG A 19 -9.887 0.822 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.040 0.705 1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.918 -1.375 0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.043 -1.631 2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.109 0.385 3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.927 0.730 1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.307 -1.235 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.275 -1.966 3.033 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.117 0.389 4.255 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.634 -2.332 2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.110 -2.249 3.609 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.017 0.488 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.325 -0.666 5.209 1.00 0.00 H new ATOM 73 N ILE A 20 -7.318 -1.184 -0.717 1.00 0.00 N ATOM 74 CA ILE A 20 -6.248 -1.960 -1.329 1.00 0.00 C ATOM 75 C ILE A 20 -5.082 -1.055 -1.721 1.00 0.00 C ATOM 76 O ILE A 20 -3.920 -1.453 -1.638 1.00 0.00 O ATOM 77 CB ILE A 20 -6.770 -2.703 -2.561 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.439 -1.711 -3.510 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.793 -3.754 -2.128 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.001 -2.465 -4.714 1.00 0.00 C ATOM 0 H ILE A 20 -8.141 -1.055 -1.305 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.893 -2.688 -0.599 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.937 -3.190 -3.068 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.238 -1.179 -2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.718 -0.962 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.165 -4.283 -3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.320 -4.464 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.624 -3.265 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.479 -1.760 -5.394 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.191 -2.977 -5.233 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.734 -3.197 -4.375 1.00 0.00 H new ATOM 92 N VAL A 21 -5.396 0.167 -2.138 1.00 0.00 N ATOM 93 CA VAL A 21 -4.353 1.110 -2.524 1.00 0.00 C ATOM 94 C VAL A 21 -3.333 1.232 -1.396 1.00 0.00 C ATOM 95 O VAL A 21 -2.148 1.457 -1.636 1.00 0.00 O ATOM 96 CB VAL A 21 -4.967 2.483 -2.829 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.872 3.556 -2.826 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.639 2.446 -4.207 1.00 0.00 C ATOM 0 H VAL A 21 -6.348 0.524 -2.217 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.855 0.744 -3.422 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.707 2.723 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.315 4.528 -3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.394 3.585 -1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.128 3.318 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.076 3.421 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.897 2.202 -4.967 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.423 1.689 -4.209 1.00 0.00 H new ATOM 108 N GLN A 22 -3.810 1.074 -0.166 1.00 0.00 N ATOM 109 CA GLN A 22 -2.959 1.158 0.998 1.00 0.00 C ATOM 110 C GLN A 22 -1.960 -0.002 1.018 1.00 0.00 C ATOM 111 O GLN A 22 -0.859 0.126 1.553 1.00 0.00 O ATOM 112 CB GLN A 22 -3.863 1.107 2.234 1.00 0.00 C ATOM 113 CG GLN A 22 -3.690 2.364 3.099 1.00 0.00 C ATOM 114 CD GLN A 22 -2.713 2.101 4.242 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.574 0.965 4.696 1.00 0.00 O ATOM 116 NE2 GLN A 22 -2.026 3.093 4.740 1.00 0.00 N ATOM 0 H GLN A 22 -4.790 0.886 0.043 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.384 2.084 0.983 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.904 1.016 1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.628 0.221 2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.326 3.187 2.484 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.655 2.670 3.502 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.142 4.034 4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.373 2.927 5.506 1.00 0.00 H new ATOM 125 N ARG A 23 -2.352 -1.134 0.432 1.00 0.00 N ATOM 126 CA ARG A 23 -1.478 -2.304 0.396 1.00 0.00 C ATOM 127 C ARG A 23 -0.202 -2.002 -0.372 1.00 0.00 C ATOM 128 O ARG A 23 0.861 -2.530 -0.049 1.00 0.00 O ATOM 129 CB ARG A 23 -2.192 -3.490 -0.262 1.00 0.00 C ATOM 130 CG ARG A 23 -3.430 -3.872 0.551 1.00 0.00 C ATOM 131 CD ARG A 23 -4.215 -4.948 -0.204 1.00 0.00 C ATOM 132 NE ARG A 23 -5.276 -5.486 0.640 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.265 -6.211 0.124 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.292 -6.457 -1.157 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.205 -6.678 0.899 1.00 0.00 N ATOM 0 H ARG A 23 -3.258 -1.264 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.224 -2.559 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.481 -3.231 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.514 -4.341 -0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.135 -4.242 1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.057 -2.995 0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.643 -4.525 -1.113 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.543 -5.750 -0.511 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.259 -5.303 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.555 -6.094 -1.762 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.050 -7.013 -1.554 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.182 -6.487 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.963 -7.234 0.503 1.00 0.00 H new ATOM 149 N ILE A 24 -0.300 -1.149 -1.384 1.00 0.00 N ATOM 150 CA ILE A 24 0.873 -0.805 -2.158 1.00 0.00 C ATOM 151 C ILE A 24 1.789 0.071 -1.325 1.00 0.00 C ATOM 152 O ILE A 24 3.009 -0.039 -1.396 1.00 0.00 O ATOM 153 CB ILE A 24 0.500 -0.064 -3.437 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.354 -0.966 -4.334 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.787 0.308 -4.169 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.692 -1.259 -3.652 1.00 0.00 C ATOM 0 H ILE A 24 -1.164 -0.694 -1.679 1.00 0.00 H new ATOM 0 HA ILE A 24 1.379 -1.731 -2.433 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.072 0.832 -3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.524 -0.482 -5.296 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.174 -1.898 -4.535 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.542 0.840 -5.088 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.396 0.948 -3.531 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.343 -0.598 -4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.295 -1.901 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.514 -1.762 -2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.222 -0.323 -3.474 1.00 0.00 H new ATOM 168 N LYS A 25 1.189 0.937 -0.523 1.00 0.00 N ATOM 169 CA LYS A 25 1.969 1.818 0.326 1.00 0.00 C ATOM 170 C LYS A 25 3.021 1.000 1.056 1.00 0.00 C ATOM 171 O LYS A 25 4.120 1.469 1.335 1.00 0.00 O ATOM 172 CB LYS A 25 1.056 2.535 1.325 1.00 0.00 C ATOM 173 CG LYS A 25 1.257 4.045 1.209 1.00 0.00 C ATOM 174 CD LYS A 25 0.103 4.761 1.901 1.00 0.00 C ATOM 175 CE LYS A 25 0.268 6.277 1.735 1.00 0.00 C ATOM 176 NZ LYS A 25 0.065 6.945 3.052 1.00 0.00 N ATOM 0 H LYS A 25 0.178 1.047 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 25 2.462 2.574 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.014 2.280 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.280 2.205 2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.204 4.333 1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.305 4.338 0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.847 4.439 1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.082 4.501 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.261 6.505 1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.452 6.655 1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.177 7.973 2.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.891 6.737 3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.768 6.592 3.732 1.00 0.00 H new ATOM 190 N ASP A 26 2.668 -0.238 1.345 1.00 0.00 N ATOM 191 CA ASP A 26 3.581 -1.141 2.018 1.00 0.00 C ATOM 192 C ASP A 26 4.668 -1.583 1.044 1.00 0.00 C ATOM 193 O ASP A 26 5.801 -1.872 1.440 1.00 0.00 O ATOM 194 CB ASP A 26 2.814 -2.363 2.515 1.00 0.00 C ATOM 195 CG ASP A 26 3.692 -3.187 3.450 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.383 -2.592 4.260 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.662 -4.402 3.341 1.00 0.00 O ATOM 0 H ASP A 26 1.757 -0.641 1.125 1.00 0.00 H new ATOM 0 HA ASP A 26 4.039 -0.631 2.866 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.910 -2.048 3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.498 -2.973 1.669 1.00 0.00 H new ATOM 202 N PHE A 27 4.314 -1.622 -0.238 1.00 0.00 N ATOM 203 CA PHE A 27 5.263 -2.026 -1.266 1.00 0.00 C ATOM 204 C PHE A 27 6.330 -0.954 -1.444 1.00 0.00 C ATOM 205 O PHE A 27 7.518 -1.258 -1.543 1.00 0.00 O ATOM 206 CB PHE A 27 4.528 -2.280 -2.593 1.00 0.00 C ATOM 207 CG PHE A 27 5.168 -1.486 -3.707 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.940 -0.110 -3.806 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.988 -2.126 -4.639 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.530 0.627 -4.830 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.578 -1.390 -5.666 1.00 0.00 C ATOM 212 CZ PHE A 27 6.351 -0.011 -5.764 1.00 0.00 C ATOM 0 H PHE A 27 3.386 -1.381 -0.585 1.00 0.00 H new ATOM 0 HA PHE A 27 5.749 -2.951 -0.956 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.554 -3.343 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.479 -2.001 -2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.304 0.383 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.165 -3.189 -4.564 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.353 1.690 -4.902 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.212 -1.884 -6.388 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.809 0.558 -6.559 1.00 0.00 H new ATOM 222 N LEU A 28 5.899 0.302 -1.482 1.00 0.00 N ATOM 223 CA LEU A 28 6.834 1.398 -1.647 1.00 0.00 C ATOM 224 C LEU A 28 7.661 1.556 -0.381 1.00 0.00 C ATOM 225 O LEU A 28 8.816 1.976 -0.432 1.00 0.00 O ATOM 226 CB LEU A 28 6.105 2.700 -2.014 1.00 0.00 C ATOM 227 CG LEU A 28 5.408 3.281 -0.782 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.412 4.066 0.082 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.271 4.215 -1.221 1.00 0.00 C ATOM 0 H LEU A 28 4.921 0.580 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 28 7.506 1.170 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.816 3.423 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.373 2.507 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 28 5.000 2.460 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.901 4.473 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.211 3.400 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.836 4.882 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.778 4.626 -0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.679 5.028 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.548 3.654 -1.813 1.00 0.00 H new ATOM 241 N ARG A 29 7.078 1.173 0.753 1.00 0.00 N ATOM 242 CA ARG A 29 7.792 1.237 2.013 1.00 0.00 C ATOM 243 C ARG A 29 9.005 0.331 1.908 1.00 0.00 C ATOM 244 O ARG A 29 10.079 0.638 2.423 1.00 0.00 O ATOM 245 CB ARG A 29 6.892 0.762 3.163 1.00 0.00 C ATOM 246 CG ARG A 29 5.962 1.896 3.610 1.00 0.00 C ATOM 247 CD ARG A 29 6.683 2.800 4.613 1.00 0.00 C ATOM 248 NE ARG A 29 5.763 3.802 5.137 1.00 0.00 N ATOM 249 CZ ARG A 29 6.060 4.505 6.225 1.00 0.00 C ATOM 250 NH1 ARG A 29 7.191 4.303 6.844 1.00 0.00 N ATOM 251 NH2 ARG A 29 5.220 5.396 6.674 1.00 0.00 N ATOM 0 H ARG A 29 6.123 0.820 0.819 1.00 0.00 H new ATOM 0 HA ARG A 29 8.094 2.264 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.302 -0.097 2.842 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.505 0.432 4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.644 2.479 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.062 1.482 4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.085 2.201 5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.529 3.289 4.130 1.00 0.00 H new ATOM 0 HE ARG A 29 4.876 3.966 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.847 3.606 6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.419 4.843 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.336 5.553 6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.447 5.936 7.509 1.00 0.00 H new ATOM 265 N ASN A 30 8.817 -0.790 1.216 1.00 0.00 N ATOM 266 CA ASN A 30 9.899 -1.739 1.024 1.00 0.00 C ATOM 267 C ASN A 30 10.888 -1.213 -0.011 1.00 0.00 C ATOM 268 O ASN A 30 12.091 -1.148 0.243 1.00 0.00 O ATOM 269 CB ASN A 30 9.352 -3.089 0.559 1.00 0.00 C ATOM 270 CG ASN A 30 8.101 -3.450 1.346 1.00 0.00 C ATOM 271 OD1 ASN A 30 8.103 -3.405 2.577 1.00 0.00 O ATOM 272 ND2 ASN A 30 7.026 -3.807 0.703 1.00 0.00 N ATOM 0 H ASN A 30 7.933 -1.058 0.784 1.00 0.00 H new ATOM 0 HA ASN A 30 10.409 -1.869 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.121 -3.049 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.109 -3.862 0.692 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.181 -4.051 1.219 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.030 -3.843 -0.316 1.00 0.00 H new ATOM 279 N LEU A 31 10.373 -0.844 -1.183 1.00 0.00 N ATOM 280 CA LEU A 31 11.224 -0.331 -2.249 1.00 0.00 C ATOM 281 C LEU A 31 11.889 0.971 -1.815 1.00 0.00 C ATOM 282 O LEU A 31 13.114 1.049 -1.721 1.00 0.00 O ATOM 283 CB LEU A 31 10.402 -0.100 -3.523 1.00 0.00 C ATOM 284 CG LEU A 31 10.364 -1.384 -4.359 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.525 -2.442 -3.640 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.741 -1.080 -5.721 1.00 0.00 C ATOM 0 H LEU A 31 9.381 -0.891 -1.415 1.00 0.00 H new ATOM 0 HA LEU A 31 11.998 -1.069 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.388 0.205 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.839 0.711 -4.106 1.00 0.00 H new ATOM 0 HG LEU A 31 11.378 -1.760 -4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.500 -3.354 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.967 -2.657 -2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.510 -2.070 -3.503 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.712 -1.991 -6.319 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.727 -0.705 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.339 -0.327 -6.235 1.00 0.00 H new ATOM 298 N VAL A 32 11.079 1.987 -1.532 1.00 0.00 N ATOM 299 CA VAL A 32 11.623 3.263 -1.091 1.00 0.00 C ATOM 300 C VAL A 32 12.492 3.031 0.136 1.00 0.00 C ATOM 301 O VAL A 32 13.392 3.816 0.429 1.00 0.00 O ATOM 302 CB VAL A 32 10.486 4.247 -0.766 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.133 4.182 0.726 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.926 5.671 -1.117 1.00 0.00 C ATOM 0 H VAL A 32 10.062 1.952 -1.599 1.00 0.00 H new ATOM 0 HA VAL A 32 12.227 3.697 -1.888 1.00 0.00 H new ATOM 0 HB VAL A 32 9.608 3.974 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.327 4.884 0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.812 3.172 0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.009 4.444 1.319 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.120 6.368 -0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.810 5.933 -0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.162 5.727 -2.180 1.00 0.00 H new