USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 7 GLN : amide:sc= -4.99! C(o=-5!,f=-4.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -3.33! C(o=-3.3!,f=-11!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 36 MET CE :methyl 144:sc= -3.42! (180deg=-5.96!) USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= 0.039 (180deg=-0.0564) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.640 -5.011 -3.079 1.00 0.58 N ATOM 12 CA LEU A 6 3.411 -4.860 -3.849 1.00 0.44 C ATOM 13 C LEU A 6 2.361 -5.900 -3.463 1.00 0.32 C ATOM 14 O LEU A 6 1.173 -5.596 -3.378 1.00 0.36 O ATOM 15 CB LEU A 6 3.714 -4.955 -5.346 1.00 0.48 C ATOM 16 CG LEU A 6 3.248 -3.760 -6.177 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.817 -3.388 -5.819 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.176 -2.575 -5.967 1.00 0.93 C ATOM 0 HA LEU A 6 3.000 -3.877 -3.620 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.790 -5.072 -5.477 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.245 -5.857 -5.740 1.00 0.48 H new ATOM 0 HG LEU A 6 3.277 -4.038 -7.230 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.501 -2.535 -6.420 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.160 -4.235 -6.018 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.762 -3.127 -4.762 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.831 -1.732 -6.566 1.00 0.93 H new ATOM 0 HD22 LEU A 6 4.177 -2.296 -4.913 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.187 -2.846 -6.271 1.00 0.93 H new ATOM 30 N GLN A 7 2.806 -7.132 -3.270 1.00 0.32 N ATOM 31 CA GLN A 7 1.914 -8.238 -2.935 1.00 0.35 C ATOM 32 C GLN A 7 1.368 -8.155 -1.497 1.00 0.28 C ATOM 33 O GLN A 7 0.191 -8.430 -1.264 1.00 0.29 O ATOM 34 CB GLN A 7 2.661 -9.566 -3.207 1.00 0.53 C ATOM 35 CG GLN A 7 2.461 -10.682 -2.182 1.00 1.27 C ATOM 36 CD GLN A 7 1.210 -11.496 -2.447 1.00 1.82 C ATOM 37 OE1 GLN A 7 0.097 -10.969 -2.437 1.00 2.21 O ATOM 38 NE2 GLN A 7 1.388 -12.790 -2.688 1.00 2.62 N ATOM 0 H GLN A 7 3.789 -7.395 -3.340 1.00 0.32 H new ATOM 0 HA GLN A 7 1.028 -8.182 -3.568 1.00 0.35 H new ATOM 0 HB2 GLN A 7 2.350 -9.939 -4.183 1.00 0.53 H new ATOM 0 HB3 GLN A 7 3.727 -9.350 -3.273 1.00 0.53 H new ATOM 0 HG2 GLN A 7 3.329 -11.341 -2.194 1.00 1.27 H new ATOM 0 HG3 GLN A 7 2.404 -10.248 -1.184 1.00 1.27 H new ATOM 0 HE21 GLN A 7 2.329 -13.184 -2.686 1.00 2.62 H new ATOM 0 HE22 GLN A 7 0.584 -13.389 -2.875 1.00 2.62 H new ATOM 47 N ASP A 8 2.226 -7.822 -0.535 1.00 0.32 N ATOM 48 CA ASP A 8 1.810 -7.765 0.870 1.00 0.36 C ATOM 49 C ASP A 8 0.618 -6.831 1.084 1.00 0.28 C ATOM 50 O ASP A 8 -0.262 -7.112 1.898 1.00 0.31 O ATOM 51 CB ASP A 8 2.987 -7.338 1.762 1.00 0.50 C ATOM 52 CG ASP A 8 3.226 -5.838 1.767 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.315 -5.094 2.180 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.324 -5.409 1.353 1.00 1.00 O ATOM 0 H ASP A 8 3.206 -7.589 -0.697 1.00 0.32 H new ATOM 0 HA ASP A 8 1.491 -8.769 1.151 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.800 -7.672 2.783 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.892 -7.842 1.423 1.00 0.50 H new ATOM 59 N LEU A 9 0.608 -5.717 0.369 1.00 0.23 N ATOM 60 CA LEU A 9 -0.460 -4.733 0.496 1.00 0.20 C ATOM 61 C LEU A 9 -1.833 -5.349 0.229 1.00 0.14 C ATOM 62 O LEU A 9 -2.812 -5.008 0.890 1.00 0.18 O ATOM 63 CB LEU A 9 -0.208 -3.572 -0.472 1.00 0.27 C ATOM 64 CG LEU A 9 -0.623 -3.830 -1.924 1.00 0.25 C ATOM 65 CD1 LEU A 9 -2.100 -3.525 -2.122 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.227 -3.007 -2.880 1.00 0.34 C ATOM 0 H LEU A 9 1.329 -5.469 -0.308 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.459 -4.365 1.522 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.743 -2.695 -0.109 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.854 -3.328 -0.453 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.459 -4.885 -2.143 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.375 -3.715 -3.160 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.694 -4.162 -1.467 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.291 -2.479 -1.881 1.00 0.30 H new ATOM 0 HD21 LEU A 9 -0.084 -3.205 -3.906 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.099 -1.947 -2.660 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.276 -3.278 -2.760 1.00 0.34 H new ATOM 78 N LEU A 10 -1.902 -6.244 -0.749 1.00 0.14 N ATOM 79 CA LEU A 10 -3.163 -6.886 -1.105 1.00 0.20 C ATOM 80 C LEU A 10 -3.698 -7.752 0.033 1.00 0.22 C ATOM 81 O LEU A 10 -4.877 -7.677 0.378 1.00 0.26 O ATOM 82 CB LEU A 10 -2.980 -7.740 -2.361 1.00 0.28 C ATOM 83 CG LEU A 10 -2.895 -6.955 -3.671 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.266 -7.805 -4.764 1.00 1.12 C ATOM 85 CD2 LEU A 10 -4.277 -6.478 -4.093 1.00 1.06 C ATOM 0 H LEU A 10 -1.103 -6.542 -1.309 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.891 -6.098 -1.298 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.071 -8.332 -2.250 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.811 -8.442 -2.429 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.262 -6.082 -3.510 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -2.214 -7.229 -5.688 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.261 -8.099 -4.463 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.872 -8.697 -4.925 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -4.200 -5.921 -5.027 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.931 -7.338 -4.236 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.691 -5.833 -3.319 1.00 1.06 H new ATOM 97 N ARG A 11 -2.833 -8.582 0.603 1.00 0.25 N ATOM 98 CA ARG A 11 -3.232 -9.470 1.690 1.00 0.33 C ATOM 99 C ARG A 11 -3.513 -8.711 2.983 1.00 0.32 C ATOM 100 O ARG A 11 -4.429 -9.062 3.727 1.00 0.40 O ATOM 101 CB ARG A 11 -2.157 -10.527 1.943 1.00 0.41 C ATOM 102 CG ARG A 11 -1.538 -11.088 0.676 1.00 1.44 C ATOM 103 CD ARG A 11 -0.027 -10.954 0.698 1.00 1.98 C ATOM 104 NE ARG A 11 0.630 -12.195 1.103 1.00 2.82 N ATOM 105 CZ ARG A 11 0.532 -13.338 0.432 1.00 3.50 C ATOM 106 NH1 ARG A 11 -0.190 -13.404 -0.679 1.00 3.77 N ATOM 107 NH2 ARG A 11 1.161 -14.419 0.873 1.00 4.28 N ATOM 0 H ARG A 11 -1.853 -8.659 0.332 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.157 -9.954 1.377 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.370 -10.091 2.558 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.593 -11.345 2.516 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.811 -12.138 0.569 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -1.940 -10.564 -0.191 1.00 1.44 H new ATOM 0 HD2 ARG A 11 0.325 -10.665 -0.292 1.00 1.98 H new ATOM 0 HD3 ARG A 11 0.256 -10.155 1.383 1.00 1.98 H new ATOM 0 HE ARG A 11 1.197 -12.183 1.951 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -0.674 -12.574 -1.023 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -0.261 -14.284 -1.189 1.00 3.77 H new ATOM 0 HH21 ARG A 11 1.719 -14.372 1.726 1.00 4.28 H new ATOM 0 HH22 ARG A 11 1.087 -15.297 0.359 1.00 4.28 H new ATOM 121 N THR A 12 -2.708 -7.692 3.272 1.00 0.26 N ATOM 122 CA THR A 12 -2.877 -6.932 4.505 1.00 0.29 C ATOM 123 C THR A 12 -4.053 -5.970 4.439 1.00 0.24 C ATOM 124 O THR A 12 -4.885 -5.936 5.346 1.00 0.28 O ATOM 125 CB THR A 12 -1.600 -6.146 4.863 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.699 -5.628 6.195 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.369 -4.999 3.885 1.00 0.30 C ATOM 0 H THR A 12 -1.942 -7.377 2.677 1.00 0.26 H new ATOM 0 HA THR A 12 -3.080 -7.668 5.283 1.00 0.29 H new ATOM 0 HB THR A 12 -0.754 -6.831 4.799 1.00 0.34 H new ATOM 0 HG1 THR A 12 -0.883 -5.132 6.414 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.462 -4.462 4.162 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.262 -5.397 2.876 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.218 -4.317 3.917 1.00 0.30 H new ATOM 135 N LEU A 13 -4.132 -5.198 3.369 1.00 0.17 N ATOM 136 CA LEU A 13 -5.223 -4.256 3.215 1.00 0.17 C ATOM 137 C LEU A 13 -6.499 -4.997 2.855 1.00 0.22 C ATOM 138 O LEU A 13 -7.550 -4.743 3.435 1.00 0.24 O ATOM 139 CB LEU A 13 -4.871 -3.227 2.146 1.00 0.18 C ATOM 140 CG LEU A 13 -3.754 -2.255 2.538 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.546 -2.445 1.640 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.244 -0.816 2.479 1.00 0.24 C ATOM 0 H LEU A 13 -3.460 -5.205 2.602 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.385 -3.732 4.157 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.575 -3.753 1.238 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.766 -2.653 1.905 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.459 -2.471 3.565 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.762 -1.747 1.932 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.177 -3.466 1.737 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.830 -2.259 0.604 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.434 -0.144 2.761 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.571 -0.584 1.465 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.079 -0.687 3.168 1.00 0.24 H new ATOM 154 N LYS A 14 -6.382 -5.938 1.915 1.00 0.27 N ATOM 155 CA LYS A 14 -7.512 -6.749 1.470 1.00 0.37 C ATOM 156 C LYS A 14 -8.742 -5.879 1.212 1.00 0.56 C ATOM 157 O LYS A 14 -8.971 -5.426 0.091 1.00 1.58 O ATOM 158 CB LYS A 14 -7.821 -7.828 2.511 1.00 0.44 C ATOM 159 CG LYS A 14 -6.891 -9.028 2.435 1.00 0.66 C ATOM 160 CD LYS A 14 -7.389 -10.059 1.436 1.00 1.50 C ATOM 161 CE LYS A 14 -7.167 -11.474 1.942 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.848 -12.482 1.085 1.00 2.37 N ATOM 0 H LYS A 14 -5.504 -6.157 1.444 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.244 -7.232 0.530 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.755 -7.390 3.507 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.849 -8.166 2.378 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -5.892 -8.697 2.150 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.806 -9.486 3.420 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.451 -9.901 1.247 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -6.873 -9.926 0.485 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.098 -11.685 1.972 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -7.537 -11.557 2.964 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.673 -13.435 1.463 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.871 -12.296 1.076 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -7.477 -12.421 0.115 1.00 2.37 H new ATOM 176 N SER A 15 -9.511 -5.634 2.262 1.00 0.67 N ATOM 177 CA SER A 15 -10.700 -4.801 2.171 1.00 0.60 C ATOM 178 C SER A 15 -10.739 -3.835 3.349 1.00 0.50 C ATOM 179 O SER A 15 -11.565 -3.976 4.250 1.00 0.60 O ATOM 180 CB SER A 15 -11.961 -5.666 2.157 1.00 0.75 C ATOM 181 OG SER A 15 -11.703 -6.952 2.694 1.00 1.60 O ATOM 0 H SER A 15 -9.330 -6.004 3.195 1.00 0.67 H new ATOM 0 HA SER A 15 -10.663 -4.233 1.241 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.747 -5.178 2.734 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.329 -5.762 1.135 1.00 0.75 H new ATOM 0 HG SER A 15 -12.525 -7.485 2.676 1.00 1.60 H new ATOM 187 N PRO A 16 -9.835 -2.839 3.363 1.00 0.41 N ATOM 188 CA PRO A 16 -9.763 -1.855 4.442 1.00 0.50 C ATOM 189 C PRO A 16 -10.876 -0.820 4.346 1.00 0.68 C ATOM 190 O PRO A 16 -11.633 -0.616 5.296 1.00 1.49 O ATOM 191 CB PRO A 16 -8.390 -1.188 4.250 1.00 0.55 C ATOM 192 CG PRO A 16 -7.726 -1.910 3.123 1.00 0.35 C ATOM 193 CD PRO A 16 -8.812 -2.589 2.341 1.00 0.37 C ATOM 0 HA PRO A 16 -9.882 -2.320 5.421 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.501 -0.128 4.021 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.794 -1.256 5.160 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.172 -1.215 2.492 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -7.008 -2.639 3.500 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.188 -1.957 1.537 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.463 -3.514 1.882 1.00 0.37 H new ATOM 254 N VAL A 25 -6.387 -0.058 -1.392 1.00 0.26 N ATOM 255 CA VAL A 25 -5.159 -0.078 -0.598 1.00 0.18 C ATOM 256 C VAL A 25 -4.665 1.345 -0.328 1.00 0.15 C ATOM 257 O VAL A 25 -4.140 1.643 0.744 1.00 0.18 O ATOM 258 CB VAL A 25 -4.057 -0.904 -1.324 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.109 -0.659 -2.823 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.653 -0.608 -0.792 1.00 0.23 C ATOM 0 HA VAL A 25 -5.378 -0.552 0.359 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.265 -1.954 -1.120 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.332 -1.244 -3.315 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.085 -0.957 -3.207 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.948 0.400 -3.024 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.924 -1.211 -1.333 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.426 0.449 -0.933 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.608 -0.851 0.270 1.00 0.23 H new ATOM 270 N LEU A 26 -4.830 2.208 -1.317 1.00 0.15 N ATOM 271 CA LEU A 26 -4.395 3.592 -1.209 1.00 0.15 C ATOM 272 C LEU A 26 -5.098 4.333 -0.077 1.00 0.15 C ATOM 273 O LEU A 26 -4.567 5.312 0.446 1.00 0.14 O ATOM 274 CB LEU A 26 -4.619 4.320 -2.530 1.00 0.21 C ATOM 275 CG LEU A 26 -3.572 4.040 -3.606 1.00 0.39 C ATOM 276 CD1 LEU A 26 -3.940 4.740 -4.903 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.193 4.477 -3.131 1.00 1.02 C ATOM 0 H LEU A 26 -5.265 1.973 -2.209 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.330 3.578 -0.976 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.600 4.044 -2.918 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.642 5.393 -2.337 1.00 0.21 H new ATOM 0 HG LEU A 26 -3.547 2.967 -3.794 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -3.183 4.529 -5.658 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -4.908 4.379 -5.249 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -3.994 5.815 -4.734 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.458 4.271 -3.909 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.204 5.546 -2.916 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -1.929 3.928 -2.227 1.00 1.02 H new ATOM 289 N ASN A 27 -6.298 3.892 0.289 1.00 0.17 N ATOM 290 CA ASN A 27 -7.041 4.568 1.344 1.00 0.19 C ATOM 291 C ASN A 27 -6.200 4.683 2.609 1.00 0.17 C ATOM 292 O ASN A 27 -6.066 5.771 3.165 1.00 0.18 O ATOM 293 CB ASN A 27 -8.344 3.832 1.648 1.00 0.24 C ATOM 294 CG ASN A 27 -9.547 4.755 1.626 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.962 5.227 0.567 1.00 2.09 O ATOM 296 ND2 ASN A 27 -10.114 5.021 2.797 1.00 1.79 N ATOM 0 H ASN A 27 -6.768 3.085 -0.121 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.282 5.571 0.992 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.487 3.035 0.918 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.271 3.358 2.627 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.925 5.638 2.842 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.738 4.609 3.651 1.00 1.79 H new ATOM 303 N ILE A 28 -5.597 3.582 3.054 1.00 0.16 N ATOM 304 CA ILE A 28 -4.745 3.647 4.237 1.00 0.17 C ATOM 305 C ILE A 28 -3.475 4.408 3.911 1.00 0.14 C ATOM 306 O ILE A 28 -2.955 5.160 4.731 1.00 0.17 O ATOM 307 CB ILE A 28 -4.373 2.270 4.817 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.485 1.246 4.562 1.00 0.19 C ATOM 309 CG2 ILE A 28 -4.099 2.405 6.311 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.329 -0.040 5.357 1.00 0.22 C ATOM 0 H ILE A 28 -5.679 2.659 2.627 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.328 4.161 5.001 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.473 1.910 4.318 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.446 1.699 4.806 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.507 1.005 3.499 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.836 1.430 6.722 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.274 3.100 6.468 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.991 2.781 6.812 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.153 -0.714 5.123 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.384 -0.517 5.096 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.338 0.188 6.423 1.00 0.22 H new ATOM 322 N LEU A 29 -2.988 4.207 2.694 1.00 0.12 N ATOM 323 CA LEU A 29 -1.782 4.873 2.236 1.00 0.11 C ATOM 324 C LEU A 29 -1.916 6.378 2.390 1.00 0.12 C ATOM 325 O LEU A 29 -0.941 7.066 2.694 1.00 0.14 O ATOM 326 CB LEU A 29 -1.478 4.501 0.784 1.00 0.14 C ATOM 327 CG LEU A 29 -1.118 3.024 0.526 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.163 2.907 -0.647 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.500 2.365 1.755 1.00 0.21 C ATOM 0 H LEU A 29 -3.413 3.585 2.006 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.948 4.538 2.853 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.346 4.754 0.175 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.652 5.122 0.436 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.047 2.504 0.294 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.080 1.858 -0.815 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.632 3.318 -1.541 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.750 3.461 -0.429 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.262 1.326 1.529 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.412 2.894 2.032 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.208 2.403 2.583 1.00 0.21 H new ATOM 341 N LYS A 30 -3.131 6.894 2.194 1.00 0.14 N ATOM 342 CA LYS A 30 -3.368 8.326 2.334 1.00 0.19 C ATOM 343 C LYS A 30 -2.844 8.789 3.688 1.00 0.19 C ATOM 344 O LYS A 30 -2.322 9.896 3.823 1.00 0.23 O ATOM 345 CB LYS A 30 -4.861 8.653 2.180 1.00 0.23 C ATOM 346 CG LYS A 30 -5.690 8.394 3.429 1.00 0.25 C ATOM 347 CD LYS A 30 -5.987 9.685 4.174 1.00 0.38 C ATOM 348 CE LYS A 30 -7.463 10.042 4.106 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.069 10.154 5.462 1.00 1.37 N ATOM 0 H LYS A 30 -3.954 6.347 1.941 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.837 8.857 1.544 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.964 9.701 1.900 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.268 8.062 1.359 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.626 7.908 3.152 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.156 7.707 4.086 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.684 9.583 5.216 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.396 10.496 3.749 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.584 10.986 3.575 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -7.994 9.283 3.532 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -9.076 10.399 5.373 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -7.976 9.246 5.960 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -7.579 10.896 6.001 1.00 1.37 H new ATOM 363 N SER A 31 -2.938 7.901 4.677 1.00 0.19 N ATOM 364 CA SER A 31 -2.418 8.192 6.002 1.00 0.23 C ATOM 365 C SER A 31 -0.914 8.372 5.876 1.00 0.19 C ATOM 366 O SER A 31 -0.375 9.425 6.209 1.00 0.25 O ATOM 367 CB SER A 31 -2.746 7.056 6.976 1.00 0.29 C ATOM 368 OG SER A 31 -4.145 6.937 7.170 1.00 1.26 O ATOM 0 H SER A 31 -3.368 6.981 4.582 1.00 0.19 H new ATOM 0 HA SER A 31 -2.877 9.098 6.397 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.348 6.117 6.591 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.258 7.241 7.933 1.00 0.29 H new ATOM 0 HG SER A 31 -4.328 6.204 7.794 1.00 1.26 H new ATOM 374 N ASN A 32 -0.264 7.332 5.327 1.00 0.18 N ATOM 375 CA ASN A 32 1.181 7.320 5.050 1.00 0.25 C ATOM 376 C ASN A 32 2.082 6.671 6.131 1.00 0.20 C ATOM 377 O ASN A 32 3.257 6.432 5.852 1.00 0.20 O ATOM 378 CB ASN A 32 1.695 8.740 4.710 1.00 0.39 C ATOM 379 CG ASN A 32 2.254 9.502 5.906 1.00 1.28 C ATOM 380 OD1 ASN A 32 1.955 9.181 7.056 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.069 10.514 5.635 1.00 1.61 N ATOM 0 H ASN A 32 -0.733 6.467 5.060 1.00 0.18 H new ATOM 0 HA ASN A 32 1.270 6.662 4.185 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.471 8.661 3.948 1.00 0.39 H new ATOM 0 HB3 ASN A 32 0.878 9.316 4.275 1.00 0.39 H new ATOM 0 HD21 ASN A 32 3.474 11.060 6.395 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.290 10.746 4.667 1.00 1.61 H new ATOM 388 N PRO A 33 1.626 6.424 7.377 1.00 0.20 N ATOM 389 CA PRO A 33 2.522 5.873 8.408 1.00 0.21 C ATOM 390 C PRO A 33 2.855 4.374 8.330 1.00 0.17 C ATOM 391 O PRO A 33 4.028 4.000 8.337 1.00 0.21 O ATOM 392 CB PRO A 33 1.746 6.142 9.699 1.00 0.26 C ATOM 393 CG PRO A 33 0.314 6.103 9.287 1.00 0.27 C ATOM 394 CD PRO A 33 0.278 6.705 7.912 1.00 0.25 C ATOM 0 HA PRO A 33 3.503 6.337 8.306 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.962 5.389 10.457 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.010 7.109 10.127 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.065 5.081 9.278 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.310 6.668 9.980 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.500 6.254 7.297 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.075 7.775 7.948 1.00 0.25 H new ATOM 402 N GLN A 34 1.838 3.519 8.342 1.00 0.16 N ATOM 403 CA GLN A 34 2.079 2.065 8.365 1.00 0.19 C ATOM 404 C GLN A 34 2.357 1.413 7.012 1.00 0.18 C ATOM 405 O GLN A 34 3.432 0.856 6.789 1.00 0.22 O ATOM 406 CB GLN A 34 0.890 1.326 9.026 1.00 0.26 C ATOM 407 CG GLN A 34 -0.362 2.167 9.235 1.00 0.25 C ATOM 408 CD GLN A 34 -1.438 1.435 10.014 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.526 0.208 9.968 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.265 2.185 10.733 1.00 1.35 N ATOM 0 H GLN A 34 0.855 3.791 8.336 1.00 0.16 H new ATOM 0 HA GLN A 34 2.996 1.964 8.946 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.631 0.465 8.410 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.215 0.941 9.993 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.096 3.082 9.764 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.761 2.464 8.265 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.156 3.199 10.743 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.009 1.747 11.276 1.00 1.35 H new ATOM 419 N LEU A 35 1.361 1.440 6.138 1.00 0.17 N ATOM 420 CA LEU A 35 1.465 0.808 4.832 1.00 0.20 C ATOM 421 C LEU A 35 2.348 1.559 3.855 1.00 0.17 C ATOM 422 O LEU A 35 3.261 0.988 3.260 1.00 0.20 O ATOM 423 CB LEU A 35 0.070 0.595 4.275 1.00 0.26 C ATOM 424 CG LEU A 35 -0.800 -0.298 5.156 1.00 0.37 C ATOM 425 CD1 LEU A 35 -2.060 0.430 5.583 1.00 0.83 C ATOM 426 CD2 LEU A 35 -1.140 -1.589 4.433 1.00 0.91 C ATOM 0 H LEU A 35 0.466 1.897 6.312 1.00 0.17 H new ATOM 0 HA LEU A 35 1.962 -0.152 4.970 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.418 1.562 4.155 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.146 0.151 3.282 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.236 -0.548 6.054 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.664 -0.226 6.210 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -1.791 1.324 6.146 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.632 0.716 4.700 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.761 -2.213 5.076 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -1.683 -1.360 3.516 1.00 0.91 H new ATOM 0 HD23 LEU A 35 -0.221 -2.121 4.188 1.00 0.91 H new ATOM 438 N MET A 36 2.059 2.836 3.677 1.00 0.14 N ATOM 439 CA MET A 36 2.816 3.655 2.751 1.00 0.16 C ATOM 440 C MET A 36 4.285 3.661 3.120 1.00 0.16 C ATOM 441 O MET A 36 5.153 3.735 2.261 1.00 0.21 O ATOM 442 CB MET A 36 2.289 5.082 2.755 1.00 0.20 C ATOM 443 CG MET A 36 2.647 5.872 1.511 1.00 0.48 C ATOM 444 SD MET A 36 1.924 5.182 0.015 1.00 1.10 S ATOM 445 CE MET A 36 2.433 6.413 -1.179 1.00 0.65 C ATOM 0 H MET A 36 1.307 3.326 4.161 1.00 0.14 H new ATOM 0 HA MET A 36 2.702 3.230 1.754 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.204 5.058 2.859 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.682 5.602 3.629 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.310 6.902 1.630 1.00 0.48 H new ATOM 0 HG3 MET A 36 3.731 5.902 1.405 1.00 0.48 H new ATOM 0 HE1 MET A 36 2.663 5.927 -2.127 1.00 0.65 H new ATOM 0 HE2 MET A 36 1.627 7.132 -1.326 1.00 0.65 H new ATOM 0 HE3 MET A 36 3.319 6.931 -0.812 1.00 0.65 H new ATOM 455 N ALA A 37 4.574 3.607 4.401 1.00 0.17 N ATOM 456 CA ALA A 37 5.957 3.631 4.826 1.00 0.23 C ATOM 457 C ALA A 37 6.697 2.346 4.452 1.00 0.23 C ATOM 458 O ALA A 37 7.771 2.393 3.851 1.00 0.26 O ATOM 459 CB ALA A 37 6.040 3.862 6.326 1.00 0.28 C ATOM 0 H ALA A 37 3.887 3.547 5.153 1.00 0.17 H new ATOM 0 HA ALA A 37 6.444 4.454 4.302 1.00 0.23 H new ATOM 0 HB1 ALA A 37 7.085 3.878 6.634 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.574 4.816 6.574 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.520 3.058 6.847 1.00 0.28 H new ATOM 465 N ALA A 38 6.151 1.206 4.864 1.00 0.24 N ATOM 466 CA ALA A 38 6.803 -0.080 4.624 1.00 0.28 C ATOM 467 C ALA A 38 6.711 -0.676 3.206 1.00 0.26 C ATOM 468 O ALA A 38 7.738 -1.058 2.645 1.00 0.28 O ATOM 469 CB ALA A 38 6.278 -1.097 5.624 1.00 0.34 C ATOM 0 H ALA A 38 5.264 1.145 5.363 1.00 0.24 H new ATOM 0 HA ALA A 38 7.864 0.139 4.746 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.760 -2.059 5.451 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.497 -0.758 6.637 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.200 -1.204 5.502 1.00 0.34 H new ATOM 475 N PHE A 39 5.501 -0.867 2.660 1.00 0.24 N ATOM 476 CA PHE A 39 5.395 -1.551 1.362 1.00 0.26 C ATOM 477 C PHE A 39 5.714 -0.722 0.112 1.00 0.23 C ATOM 478 O PHE A 39 6.491 -1.175 -0.726 1.00 0.28 O ATOM 479 CB PHE A 39 4.065 -2.307 1.209 1.00 0.28 C ATOM 480 CG PHE A 39 2.877 -1.541 0.701 1.00 0.25 C ATOM 481 CD1 PHE A 39 2.892 -0.980 -0.563 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.778 -1.318 1.514 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.827 -0.224 -1.013 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.714 -0.557 1.072 1.00 0.26 C ATOM 485 CZ PHE A 39 0.627 -0.240 -0.279 1.00 0.23 C ATOM 0 H PHE A 39 4.617 -0.572 3.075 1.00 0.24 H new ATOM 0 HA PHE A 39 6.213 -2.270 1.407 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.234 -3.148 0.536 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.803 -2.724 2.181 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.746 -1.135 -1.206 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.753 -1.745 2.506 1.00 0.26 H new ATOM 0 HE1 PHE A 39 1.914 0.368 -1.912 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.039 -0.213 1.765 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.321 -0.016 -0.745 1.00 0.23 H new ATOM 495 N ILE A 40 5.116 0.455 -0.061 1.00 0.21 N ATOM 496 CA ILE A 40 5.388 1.222 -1.279 1.00 0.23 C ATOM 497 C ILE A 40 6.863 1.561 -1.403 1.00 0.28 C ATOM 498 O ILE A 40 7.412 1.576 -2.500 1.00 0.38 O ATOM 499 CB ILE A 40 4.542 2.512 -1.406 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.884 3.515 -0.315 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.062 2.186 -1.371 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.216 4.893 -0.843 1.00 0.26 C ATOM 0 H ILE A 40 4.466 0.887 0.596 1.00 0.21 H new ATOM 0 HA ILE A 40 5.094 0.567 -2.099 1.00 0.23 H new ATOM 0 HB ILE A 40 4.782 2.967 -2.367 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.042 3.592 0.373 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.732 3.141 0.259 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.485 3.106 -1.462 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.816 1.520 -2.199 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.819 1.697 -0.428 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.450 5.555 -0.010 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.077 4.830 -1.509 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.361 5.288 -1.392 1.00 0.26 H new ATOM 514 N LYS A 41 7.507 1.822 -0.278 1.00 0.28 N ATOM 515 CA LYS A 41 8.925 2.146 -0.281 1.00 0.38 C ATOM 516 C LYS A 41 9.782 0.904 -0.525 1.00 0.43 C ATOM 517 O LYS A 41 10.918 1.006 -0.989 1.00 0.51 O ATOM 518 CB LYS A 41 9.316 2.823 1.033 1.00 0.50 C ATOM 519 CG LYS A 41 9.201 4.336 0.977 1.00 0.79 C ATOM 520 CD LYS A 41 8.829 4.926 2.325 1.00 0.72 C ATOM 521 CE LYS A 41 9.846 4.568 3.396 1.00 1.38 C ATOM 522 NZ LYS A 41 9.340 4.870 4.763 1.00 1.63 N ATOM 0 H LYS A 41 7.074 1.816 0.645 1.00 0.28 H new ATOM 0 HA LYS A 41 9.110 2.839 -1.102 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.680 2.445 1.834 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.341 2.551 1.285 1.00 0.50 H new ATOM 0 HG2 LYS A 41 10.148 4.760 0.644 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.450 4.616 0.239 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.757 6.010 2.240 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.845 4.563 2.622 1.00 0.72 H new ATOM 0 HE2 LYS A 41 10.091 3.508 3.325 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.769 5.121 3.220 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.129 4.840 5.440 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 8.911 5.817 4.773 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 8.626 4.164 5.033 1.00 1.63 H new