USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 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 :FLIP amide:sc= -0.239 F(o=-0.77,f=-0.24) 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 8:sc= 1.21! USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0115 (180deg=-0.165) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -4.05! C(o=-4!,f=-4.7!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl 164:sc= -0.109 (180deg=-0.379) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.886 -5.791 -2.805 1.00 0.58 N ATOM 12 CA LEU A 6 3.711 -5.351 -3.549 1.00 0.44 C ATOM 13 C LEU A 6 2.467 -6.147 -3.174 1.00 0.32 C ATOM 14 O LEU A 6 1.396 -5.581 -2.992 1.00 0.36 O ATOM 15 CB LEU A 6 3.967 -5.461 -5.052 1.00 0.48 C ATOM 16 CG LEU A 6 3.380 -4.328 -5.895 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.889 -4.183 -5.635 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.102 -3.022 -5.603 1.00 0.93 C ATOM 0 HA LEU A 6 3.529 -4.309 -3.285 1.00 0.44 H new ATOM 0 HB2 LEU A 6 5.043 -5.498 -5.220 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.557 -6.407 -5.406 1.00 0.48 H new ATOM 0 HG LEU A 6 3.520 -4.574 -6.948 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.491 -3.372 -6.244 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.383 -5.113 -5.893 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.723 -3.960 -4.581 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.673 -2.225 -6.211 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.991 -2.773 -4.548 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.160 -3.130 -5.841 1.00 0.93 H new ATOM 30 N GLN A 7 2.606 -7.463 -3.090 1.00 0.32 N ATOM 31 CA GLN A 7 1.480 -8.331 -2.766 1.00 0.35 C ATOM 32 C GLN A 7 1.053 -8.216 -1.294 1.00 0.28 C ATOM 33 O GLN A 7 -0.118 -8.420 -0.974 1.00 0.29 O ATOM 34 CB GLN A 7 1.814 -9.789 -3.158 1.00 0.53 C ATOM 35 CG GLN A 7 1.365 -10.861 -2.165 1.00 1.27 C ATOM 36 CD GLN A 7 1.039 -12.181 -2.837 1.00 1.82 C ATOM 37 OE1 GLN A 7 -0.028 -12.194 -3.629 1.00 2.21 O flip ATOM 38 NE2 GLN A 7 1.736 -13.177 -2.647 1.00 2.62 N flip ATOM 0 H GLN A 7 3.487 -7.954 -3.242 1.00 0.32 H new ATOM 0 HA GLN A 7 0.620 -8.001 -3.349 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.356 -10.000 -4.124 1.00 0.53 H new ATOM 0 HB3 GLN A 7 2.893 -9.872 -3.291 1.00 0.53 H new ATOM 0 HG2 GLN A 7 2.151 -11.018 -1.426 1.00 1.27 H new ATOM 0 HG3 GLN A 7 0.487 -10.506 -1.626 1.00 1.27 H new ATOM 0 HE21 GLN A 7 2.547 -13.122 -2.031 1.00 2.62 H new ATOM 0 HE22 GLN A 7 1.503 -14.058 -3.106 1.00 2.62 H new ATOM 47 N ASP A 8 1.991 -7.930 -0.398 1.00 0.32 N ATOM 48 CA ASP A 8 1.656 -7.847 1.022 1.00 0.36 C ATOM 49 C ASP A 8 0.516 -6.866 1.261 1.00 0.28 C ATOM 50 O ASP A 8 -0.333 -7.094 2.121 1.00 0.31 O ATOM 51 CB ASP A 8 2.881 -7.466 1.869 1.00 0.50 C ATOM 52 CG ASP A 8 3.248 -5.993 1.785 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.375 -5.142 2.056 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.415 -5.694 1.465 1.00 1.00 O ATOM 0 H ASP A 8 2.971 -7.755 -0.621 1.00 0.32 H new ATOM 0 HA ASP A 8 1.327 -8.838 1.335 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.686 -7.724 2.910 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.734 -8.063 1.547 1.00 0.50 H new ATOM 59 N LEU A 9 0.501 -5.779 0.499 1.00 0.23 N ATOM 60 CA LEU A 9 -0.540 -4.766 0.637 1.00 0.20 C ATOM 61 C LEU A 9 -1.926 -5.347 0.332 1.00 0.14 C ATOM 62 O LEU A 9 -2.908 -5.000 0.987 1.00 0.18 O ATOM 63 CB LEU A 9 -0.234 -3.567 -0.268 1.00 0.27 C ATOM 64 CG LEU A 9 -0.532 -3.768 -1.749 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.997 -3.493 -2.044 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.361 -2.876 -2.597 1.00 0.34 C ATOM 0 H LEU A 9 1.196 -5.576 -0.220 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.551 -4.425 1.672 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.808 -2.711 0.087 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.820 -3.312 -0.159 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.323 -4.807 -2.003 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.188 -3.642 -3.107 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.619 -4.175 -1.464 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.236 -2.465 -1.773 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.135 -3.032 -3.652 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.183 -1.832 -2.339 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.406 -3.123 -2.409 1.00 0.34 H new ATOM 78 N LEU A 10 -2.007 -6.246 -0.646 1.00 0.14 N ATOM 79 CA LEU A 10 -3.287 -6.866 -0.997 1.00 0.20 C ATOM 80 C LEU A 10 -3.819 -7.722 0.149 1.00 0.22 C ATOM 81 O LEU A 10 -4.994 -7.640 0.501 1.00 0.26 O ATOM 82 CB LEU A 10 -3.153 -7.739 -2.253 1.00 0.28 C ATOM 83 CG LEU A 10 -3.223 -7.004 -3.596 1.00 0.39 C ATOM 84 CD1 LEU A 10 -4.379 -6.014 -3.607 1.00 1.12 C ATOM 85 CD2 LEU A 10 -1.908 -6.308 -3.898 1.00 1.06 C ATOM 0 H LEU A 10 -1.214 -6.560 -1.205 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.989 -6.056 -1.195 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.203 -8.270 -2.202 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.941 -8.492 -2.233 1.00 0.28 H new ATOM 0 HG LEU A 10 -3.401 -7.740 -4.380 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -4.411 -5.503 -4.569 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -5.316 -6.547 -3.448 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -4.239 -5.282 -2.812 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -1.981 -5.793 -4.856 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -1.690 -5.584 -3.112 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -1.107 -7.046 -3.943 1.00 1.06 H new ATOM 97 N ARG A 11 -2.948 -8.555 0.711 1.00 0.25 N ATOM 98 CA ARG A 11 -3.327 -9.448 1.805 1.00 0.33 C ATOM 99 C ARG A 11 -3.593 -8.694 3.106 1.00 0.32 C ATOM 100 O ARG A 11 -4.478 -9.068 3.876 1.00 0.40 O ATOM 101 CB ARG A 11 -2.233 -10.493 2.032 1.00 0.41 C ATOM 102 CG ARG A 11 -2.310 -11.671 1.076 1.00 1.44 C ATOM 103 CD ARG A 11 -1.917 -11.269 -0.336 1.00 1.98 C ATOM 104 NE ARG A 11 -2.264 -12.297 -1.313 1.00 2.82 N ATOM 105 CZ ARG A 11 -1.635 -13.463 -1.411 1.00 3.50 C ATOM 106 NH1 ARG A 11 -0.633 -13.750 -0.592 1.00 3.77 N ATOM 107 NH2 ARG A 11 -2.011 -14.346 -2.325 1.00 4.28 N ATOM 0 H ARG A 11 -1.971 -8.631 0.427 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.256 -9.937 1.512 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.259 -10.015 1.929 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.301 -10.861 3.056 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.653 -12.468 1.425 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -3.323 -12.072 1.072 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -2.415 -10.336 -0.599 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -0.844 -11.080 -0.374 1.00 1.98 H new ATOM 0 HE ARG A 11 -3.033 -12.109 -1.957 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -0.343 -13.075 0.116 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -0.152 -14.646 -0.669 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -2.784 -14.131 -2.954 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -1.527 -15.241 -2.399 1.00 4.28 H new ATOM 121 N THR A 12 -2.810 -7.654 3.367 1.00 0.26 N ATOM 122 CA THR A 12 -2.958 -6.885 4.598 1.00 0.29 C ATOM 123 C THR A 12 -4.125 -5.908 4.552 1.00 0.24 C ATOM 124 O THR A 12 -4.912 -5.833 5.495 1.00 0.28 O ATOM 125 CB THR A 12 -1.680 -6.096 4.914 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.803 -5.447 6.186 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.420 -5.061 3.833 1.00 0.30 C ATOM 0 H THR A 12 -2.070 -7.325 2.747 1.00 0.26 H new ATOM 0 HA THR A 12 -3.154 -7.620 5.379 1.00 0.29 H new ATOM 0 HB THR A 12 -0.842 -6.792 4.948 1.00 0.34 H new ATOM 0 HG1 THR A 12 -0.982 -4.948 6.379 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.511 -4.508 4.069 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.301 -5.561 2.872 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.261 -4.370 3.781 1.00 0.30 H new ATOM 135 N LEU A 13 -4.231 -5.154 3.469 1.00 0.17 N ATOM 136 CA LEU A 13 -5.301 -4.183 3.338 1.00 0.17 C ATOM 137 C LEU A 13 -6.633 -4.885 3.089 1.00 0.22 C ATOM 138 O LEU A 13 -7.643 -4.535 3.699 1.00 0.24 O ATOM 139 CB LEU A 13 -4.979 -3.193 2.218 1.00 0.18 C ATOM 140 CG LEU A 13 -3.843 -2.210 2.530 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.664 -2.436 1.602 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.323 -0.770 2.418 1.00 0.24 C ATOM 0 H LEU A 13 -3.593 -5.196 2.674 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.388 -3.625 4.270 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.718 -3.754 1.321 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.879 -2.623 1.987 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.521 -2.391 3.556 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.871 -1.728 1.842 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.292 -3.453 1.727 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.981 -2.290 0.569 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.499 -0.093 2.644 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.679 -0.583 1.405 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.135 -0.601 3.125 1.00 0.24 H new ATOM 154 N LYS A 14 -6.613 -5.893 2.205 1.00 0.27 N ATOM 155 CA LYS A 14 -7.806 -6.688 1.867 1.00 0.37 C ATOM 156 C LYS A 14 -9.098 -5.880 1.987 1.00 0.56 C ATOM 157 O LYS A 14 -9.957 -6.189 2.812 1.00 1.58 O ATOM 158 CB LYS A 14 -7.890 -7.918 2.775 1.00 0.44 C ATOM 159 CG LYS A 14 -6.786 -8.929 2.532 1.00 0.66 C ATOM 160 CD LYS A 14 -7.101 -9.830 1.349 1.00 1.50 C ATOM 161 CE LYS A 14 -7.267 -11.278 1.779 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.506 -12.179 0.616 1.00 2.37 N ATOM 0 H LYS A 14 -5.772 -6.181 1.704 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.702 -6.994 0.826 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.852 -7.594 3.815 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.855 -8.403 2.627 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -5.847 -8.406 2.352 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.646 -9.537 3.426 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.014 -9.487 0.862 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -6.301 -9.758 0.612 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.374 -11.603 2.313 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -8.101 -11.356 2.476 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.614 -13.158 0.951 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.372 -11.885 0.121 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -6.699 -12.124 -0.037 1.00 2.37 H new ATOM 176 N SER A 15 -9.223 -4.836 1.176 1.00 0.67 N ATOM 177 CA SER A 15 -10.404 -3.987 1.223 1.00 0.60 C ATOM 178 C SER A 15 -10.611 -3.467 2.644 1.00 0.50 C ATOM 179 O SER A 15 -11.526 -3.896 3.346 1.00 0.60 O ATOM 180 CB SER A 15 -11.641 -4.758 0.757 1.00 0.75 C ATOM 181 OG SER A 15 -12.085 -5.661 1.753 1.00 1.60 O ATOM 0 H SER A 15 -8.527 -4.560 0.484 1.00 0.67 H new ATOM 0 HA SER A 15 -10.254 -3.142 0.551 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.440 -4.057 0.515 1.00 0.75 H new ATOM 0 HB3 SER A 15 -11.409 -5.305 -0.157 1.00 0.75 H new ATOM 0 HG SER A 15 -11.585 -5.506 2.581 1.00 1.60 H new ATOM 187 N PRO A 16 -9.740 -2.543 3.091 1.00 0.41 N ATOM 188 CA PRO A 16 -9.803 -1.972 4.438 1.00 0.50 C ATOM 189 C PRO A 16 -10.908 -0.927 4.601 1.00 0.68 C ATOM 190 O PRO A 16 -11.024 -0.304 5.657 1.00 1.49 O ATOM 191 CB PRO A 16 -8.422 -1.318 4.627 1.00 0.55 C ATOM 192 CG PRO A 16 -7.631 -1.633 3.399 1.00 0.35 C ATOM 193 CD PRO A 16 -8.615 -1.997 2.328 1.00 0.37 C ATOM 0 HA PRO A 16 -10.036 -2.740 5.176 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.518 -0.240 4.761 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.927 -1.707 5.517 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.030 -0.775 3.096 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.941 -2.456 3.585 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -8.910 -1.129 1.738 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.204 -2.730 1.634 1.00 0.37 H new ATOM 254 N VAL A 25 -6.210 0.000 -1.495 1.00 0.26 N ATOM 255 CA VAL A 25 -4.988 -0.030 -0.701 1.00 0.18 C ATOM 256 C VAL A 25 -4.506 1.388 -0.397 1.00 0.15 C ATOM 257 O VAL A 25 -4.046 1.680 0.707 1.00 0.18 O ATOM 258 CB VAL A 25 -3.868 -0.841 -1.412 1.00 0.19 C ATOM 259 CG1 VAL A 25 -3.903 -0.604 -2.914 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.477 -0.519 -0.853 1.00 0.23 C ATOM 0 HA VAL A 25 -5.219 -0.530 0.240 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.063 -1.895 -1.215 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.111 -1.181 -3.392 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.869 -0.917 -3.309 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.754 0.456 -3.119 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.727 -1.109 -1.380 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.266 0.542 -0.990 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.447 -0.760 0.210 1.00 0.23 H new ATOM 270 N LEU A 26 -4.613 2.259 -1.387 1.00 0.15 N ATOM 271 CA LEU A 26 -4.186 3.640 -1.236 1.00 0.15 C ATOM 272 C LEU A 26 -4.936 4.332 -0.105 1.00 0.15 C ATOM 273 O LEU A 26 -4.452 5.317 0.453 1.00 0.14 O ATOM 274 CB LEU A 26 -4.362 4.408 -2.547 1.00 0.21 C ATOM 275 CG LEU A 26 -3.253 4.183 -3.577 1.00 0.39 C ATOM 276 CD1 LEU A 26 -3.747 4.516 -4.977 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.028 5.015 -3.230 1.00 1.02 C ATOM 0 H LEU A 26 -4.993 2.033 -2.306 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.127 3.633 -0.979 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.315 4.124 -2.993 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.419 5.473 -2.323 1.00 0.21 H new ATOM 0 HG LEU A 26 -2.972 3.130 -3.555 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -2.944 4.350 -5.695 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -4.594 3.877 -5.225 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.057 5.560 -5.015 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.249 4.843 -3.973 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.296 6.072 -3.223 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -1.660 4.728 -2.245 1.00 1.02 H new ATOM 289 N ASN A 27 -6.126 3.835 0.218 1.00 0.17 N ATOM 290 CA ASN A 27 -6.929 4.447 1.269 1.00 0.19 C ATOM 291 C ASN A 27 -6.131 4.568 2.564 1.00 0.17 C ATOM 292 O ASN A 27 -6.046 5.654 3.135 1.00 0.18 O ATOM 293 CB ASN A 27 -8.198 3.629 1.513 1.00 0.24 C ATOM 294 CG ASN A 27 -9.273 4.431 2.219 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.186 4.684 3.421 1.00 2.09 O ATOM 296 ND2 ASN A 27 -10.295 4.836 1.473 1.00 1.79 N ATOM 0 H ASN A 27 -6.551 3.021 -0.227 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.208 5.448 0.941 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.584 3.269 0.560 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -7.952 2.751 2.110 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -11.049 5.380 1.893 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -10.326 4.603 0.480 1.00 1.79 H new ATOM 303 N ILE A 28 -5.508 3.481 3.017 1.00 0.16 N ATOM 304 CA ILE A 28 -4.691 3.556 4.224 1.00 0.17 C ATOM 305 C ILE A 28 -3.426 4.340 3.927 1.00 0.14 C ATOM 306 O ILE A 28 -2.934 5.100 4.759 1.00 0.17 O ATOM 307 CB ILE A 28 -4.337 2.180 4.828 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.528 1.217 4.694 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.945 2.351 6.289 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.409 -0.049 5.529 1.00 0.22 C ATOM 0 H ILE A 28 -5.551 2.561 2.579 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.292 4.065 4.978 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.494 1.754 4.284 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.439 1.743 4.981 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.638 0.938 3.646 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.695 1.379 6.715 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.080 3.011 6.359 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.778 2.786 6.841 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.291 -0.671 5.375 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.519 -0.601 5.228 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.332 0.216 6.583 1.00 0.22 H new ATOM 322 N LEU A 29 -2.918 4.160 2.712 1.00 0.12 N ATOM 323 CA LEU A 29 -1.723 4.858 2.268 1.00 0.11 C ATOM 324 C LEU A 29 -1.897 6.359 2.448 1.00 0.12 C ATOM 325 O LEU A 29 -0.938 7.070 2.748 1.00 0.14 O ATOM 326 CB LEU A 29 -1.412 4.537 0.804 1.00 0.14 C ATOM 327 CG LEU A 29 -1.066 3.070 0.491 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.209 2.981 -0.762 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.345 2.404 1.656 1.00 0.21 C ATOM 0 H LEU A 29 -3.320 3.532 2.016 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.885 4.519 2.877 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.273 4.823 0.200 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.578 5.162 0.486 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.005 2.542 0.324 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.026 1.937 -0.968 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.754 3.404 -1.606 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.716 3.538 -0.611 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.117 1.370 1.399 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.581 2.939 1.864 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -0.983 2.426 2.539 1.00 0.21 H new ATOM 341 N LYS A 30 -3.131 6.844 2.269 1.00 0.14 N ATOM 342 CA LYS A 30 -3.409 8.269 2.423 1.00 0.19 C ATOM 343 C LYS A 30 -2.867 8.741 3.765 1.00 0.19 C ATOM 344 O LYS A 30 -2.300 9.830 3.872 1.00 0.23 O ATOM 345 CB LYS A 30 -4.915 8.549 2.309 1.00 0.23 C ATOM 346 CG LYS A 30 -5.707 8.259 3.576 1.00 0.25 C ATOM 347 CD LYS A 30 -5.796 9.484 4.472 1.00 0.38 C ATOM 348 CE LYS A 30 -6.791 9.276 5.601 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.196 9.257 5.109 1.00 1.37 N ATOM 0 H LYS A 30 -3.941 6.276 2.021 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.914 8.820 1.623 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -5.058 9.595 2.037 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.323 7.950 1.495 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.711 7.928 3.311 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.235 7.442 4.122 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -4.813 9.704 4.888 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -6.092 10.349 3.879 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -6.572 8.337 6.109 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -6.675 10.071 6.337 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.847 9.352 5.914 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -8.344 10.047 4.449 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -8.380 8.358 4.619 1.00 1.37 H new ATOM 363 N SER A 31 -2.980 7.881 4.772 1.00 0.19 N ATOM 364 CA SER A 31 -2.429 8.187 6.077 1.00 0.23 C ATOM 365 C SER A 31 -0.921 8.257 5.906 1.00 0.19 C ATOM 366 O SER A 31 -0.291 9.266 6.209 1.00 0.25 O ATOM 367 CB SER A 31 -2.812 7.112 7.100 1.00 0.29 C ATOM 368 OG SER A 31 -4.145 7.288 7.548 1.00 1.26 O ATOM 0 H SER A 31 -3.445 6.975 4.706 1.00 0.19 H new ATOM 0 HA SER A 31 -2.824 9.131 6.453 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.703 6.124 6.653 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.131 7.154 7.950 1.00 0.29 H new ATOM 0 HG SER A 31 -4.366 6.589 8.198 1.00 1.26 H new ATOM 374 N ASN A 32 -0.373 7.172 5.346 1.00 0.18 N ATOM 375 CA ASN A 32 1.053 7.051 5.019 1.00 0.25 C ATOM 376 C ASN A 32 1.957 6.405 6.097 1.00 0.20 C ATOM 377 O ASN A 32 3.117 6.121 5.798 1.00 0.20 O ATOM 378 CB ASN A 32 1.633 8.414 4.568 1.00 0.39 C ATOM 379 CG ASN A 32 2.316 9.214 5.673 1.00 1.28 C ATOM 380 OD1 ASN A 32 3.220 8.722 6.349 1.00 2.23 O ATOM 381 ND2 ASN A 32 1.891 10.459 5.850 1.00 1.61 N ATOM 0 H ASN A 32 -0.915 6.342 5.104 1.00 0.18 H new ATOM 0 HA ASN A 32 1.070 6.336 4.196 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.351 8.240 3.767 1.00 0.39 H new ATOM 0 HB3 ASN A 32 0.827 9.015 4.148 1.00 0.39 H new ATOM 0 HD21 ASN A 32 2.316 11.046 6.568 1.00 1.61 H new ATOM 0 HD22 ASN A 32 1.139 10.829 5.268 1.00 1.61 H new ATOM 388 N PRO A 33 1.518 6.192 7.355 1.00 0.20 N ATOM 389 CA PRO A 33 2.414 5.625 8.373 1.00 0.21 C ATOM 390 C PRO A 33 2.704 4.123 8.272 1.00 0.17 C ATOM 391 O PRO A 33 3.863 3.715 8.319 1.00 0.21 O ATOM 392 CB PRO A 33 1.669 5.909 9.678 1.00 0.26 C ATOM 393 CG PRO A 33 0.233 5.912 9.292 1.00 0.27 C ATOM 394 CD PRO A 33 0.189 6.514 7.917 1.00 0.25 C ATOM 0 HA PRO A 33 3.404 6.070 8.270 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.877 5.146 10.428 1.00 0.26 H new ATOM 0 HB3 PRO A 33 1.967 6.866 10.106 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.175 4.901 9.291 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.361 6.495 9.995 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.614 6.086 7.317 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.020 7.590 7.955 1.00 0.25 H new ATOM 402 N GLN A 34 1.662 3.297 8.221 1.00 0.16 N ATOM 403 CA GLN A 34 1.872 1.838 8.218 1.00 0.19 C ATOM 404 C GLN A 34 2.239 1.230 6.867 1.00 0.18 C ATOM 405 O GLN A 34 3.327 0.681 6.693 1.00 0.22 O ATOM 406 CB GLN A 34 0.610 1.106 8.733 1.00 0.26 C ATOM 407 CG GLN A 34 -0.476 2.007 9.303 1.00 0.25 C ATOM 408 CD GLN A 34 -1.328 1.311 10.345 1.00 0.39 C ATOM 409 OE1 GLN A 34 -2.304 0.636 10.017 1.00 0.87 O ATOM 410 NE2 GLN A 34 -0.961 1.472 11.611 1.00 1.35 N ATOM 0 H GLN A 34 0.687 3.594 8.182 1.00 0.16 H new ATOM 0 HA GLN A 34 2.730 1.697 8.876 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.186 0.527 7.913 1.00 0.26 H new ATOM 0 HB3 GLN A 34 0.911 0.395 9.503 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.014 2.889 9.747 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -1.115 2.356 8.492 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -0.145 2.040 11.837 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -1.495 1.027 12.357 1.00 1.35 H new ATOM 419 N LEU A 35 1.298 1.289 5.937 1.00 0.17 N ATOM 420 CA LEU A 35 1.479 0.702 4.618 1.00 0.20 C ATOM 421 C LEU A 35 2.382 1.500 3.697 1.00 0.17 C ATOM 422 O LEU A 35 3.331 0.964 3.124 1.00 0.20 O ATOM 423 CB LEU A 35 0.122 0.469 3.989 1.00 0.26 C ATOM 424 CG LEU A 35 -0.709 -0.584 4.713 1.00 0.37 C ATOM 425 CD1 LEU A 35 -2.171 -0.203 4.699 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.501 -1.950 4.086 1.00 0.91 C ATOM 0 H LEU A 35 0.394 1.741 6.073 1.00 0.17 H new ATOM 0 HA LEU A 35 1.999 -0.246 4.760 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.429 1.409 3.974 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.258 0.163 2.952 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.379 -0.633 5.751 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.751 -0.965 5.220 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.302 0.757 5.199 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.517 -0.126 3.668 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.102 -2.689 4.616 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -0.803 -1.920 3.039 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.552 -2.224 4.152 1.00 0.91 H new ATOM 438 N MET A 36 2.066 2.774 3.532 1.00 0.14 N ATOM 439 CA MET A 36 2.838 3.624 2.648 1.00 0.16 C ATOM 440 C MET A 36 4.292 3.642 3.063 1.00 0.16 C ATOM 441 O MET A 36 5.188 3.619 2.232 1.00 0.21 O ATOM 442 CB MET A 36 2.296 5.044 2.653 1.00 0.20 C ATOM 443 CG MET A 36 2.684 5.844 1.424 1.00 0.48 C ATOM 444 SD MET A 36 1.991 5.166 -0.092 1.00 1.10 S ATOM 445 CE MET A 36 1.902 6.643 -1.094 1.00 0.65 C ATOM 0 H MET A 36 1.285 3.238 3.996 1.00 0.14 H new ATOM 0 HA MET A 36 2.756 3.216 1.641 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.209 5.009 2.726 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.659 5.560 3.542 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.347 6.874 1.544 1.00 0.48 H new ATOM 0 HG3 MET A 36 3.771 5.872 1.342 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.768 6.366 -2.140 1.00 0.65 H new ATOM 0 HE2 MET A 36 1.059 7.253 -0.769 1.00 0.65 H new ATOM 0 HE3 MET A 36 2.825 7.212 -0.985 1.00 0.65 H new ATOM 455 N ALA A 37 4.531 3.700 4.351 1.00 0.17 N ATOM 456 CA ALA A 37 5.894 3.740 4.830 1.00 0.23 C ATOM 457 C ALA A 37 6.663 2.470 4.466 1.00 0.23 C ATOM 458 O ALA A 37 7.770 2.540 3.933 1.00 0.26 O ATOM 459 CB ALA A 37 5.912 3.957 6.336 1.00 0.28 C ATOM 0 H ALA A 37 3.814 3.720 5.076 1.00 0.17 H new ATOM 0 HA ALA A 37 6.394 4.575 4.340 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.943 3.986 6.687 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.422 4.901 6.573 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.384 3.140 6.828 1.00 0.28 H new ATOM 465 N ALA A 38 6.102 1.314 4.811 1.00 0.24 N ATOM 466 CA ALA A 38 6.778 0.040 4.571 1.00 0.28 C ATOM 467 C ALA A 38 6.788 -0.502 3.125 1.00 0.26 C ATOM 468 O ALA A 38 7.855 -0.848 2.618 1.00 0.28 O ATOM 469 CB ALA A 38 6.185 -1.014 5.492 1.00 0.34 C ATOM 0 H ALA A 38 5.187 1.232 5.255 1.00 0.24 H new ATOM 0 HA ALA A 38 7.827 0.254 4.777 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.683 -1.968 5.321 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.327 -0.712 6.530 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.120 -1.118 5.287 1.00 0.34 H new ATOM 475 N PHE A 39 5.619 -0.679 2.486 1.00 0.24 N ATOM 476 CA PHE A 39 5.610 -1.304 1.150 1.00 0.26 C ATOM 477 C PHE A 39 6.000 -0.417 -0.040 1.00 0.23 C ATOM 478 O PHE A 39 6.840 -0.828 -0.838 1.00 0.28 O ATOM 479 CB PHE A 39 4.313 -2.088 0.880 1.00 0.28 C ATOM 480 CG PHE A 39 3.124 -1.315 0.383 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.139 -0.720 -0.869 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.966 -1.247 1.137 1.00 0.26 C ATOM 483 CE1 PHE A 39 2.022 -0.060 -1.349 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.847 -0.596 0.657 1.00 0.26 C ATOM 485 CZ PHE A 39 0.876 -0.001 -0.586 1.00 0.23 C ATOM 0 H PHE A 39 4.705 -0.412 2.851 1.00 0.24 H new ATOM 0 HA PHE A 39 6.441 -2.007 1.214 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.537 -2.866 0.151 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.025 -2.590 1.804 1.00 0.28 H new ATOM 0 HD1 PHE A 39 4.031 -0.772 -1.475 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.937 -1.709 2.113 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.048 0.409 -2.322 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.051 -0.553 1.255 1.00 0.26 H new ATOM 0 HZ PHE A 39 0.002 0.511 -0.961 1.00 0.23 H new ATOM 495 N ILE A 40 5.402 0.764 -0.207 1.00 0.21 N ATOM 496 CA ILE A 40 5.751 1.590 -1.372 1.00 0.23 C ATOM 497 C ILE A 40 7.221 1.992 -1.360 1.00 0.28 C ATOM 498 O ILE A 40 7.855 2.102 -2.409 1.00 0.38 O ATOM 499 CB ILE A 40 4.877 2.858 -1.528 1.00 0.22 C ATOM 500 CG1 ILE A 40 5.077 3.822 -0.368 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.415 2.489 -1.659 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.310 5.251 -0.805 1.00 0.26 C ATOM 0 H ILE A 40 4.702 1.161 0.419 1.00 0.21 H new ATOM 0 HA ILE A 40 5.551 0.950 -2.231 1.00 0.23 H new ATOM 0 HB ILE A 40 5.194 3.363 -2.441 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.200 3.787 0.279 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.927 3.489 0.228 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.819 3.395 -1.767 1.00 0.29 H new ATOM 0 HG22 ILE A 40 3.277 1.857 -2.536 1.00 0.29 H new ATOM 0 HG23 ILE A 40 3.095 1.949 -0.768 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.444 5.883 0.073 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.203 5.300 -1.428 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.450 5.602 -1.376 1.00 0.26 H new ATOM 514 N LYS A 41 7.752 2.217 -0.171 1.00 0.28 N ATOM 515 CA LYS A 41 9.145 2.615 -0.011 1.00 0.38 C ATOM 516 C LYS A 41 10.114 1.451 -0.237 1.00 0.43 C ATOM 517 O LYS A 41 11.291 1.665 -0.527 1.00 0.51 O ATOM 518 CB LYS A 41 9.361 3.204 1.385 1.00 0.50 C ATOM 519 CG LYS A 41 8.397 4.328 1.726 1.00 0.79 C ATOM 520 CD LYS A 41 8.895 5.664 1.200 1.00 0.72 C ATOM 521 CE LYS A 41 10.085 6.167 2.000 1.00 1.38 C ATOM 522 NZ LYS A 41 11.091 6.844 1.135 1.00 1.63 N ATOM 0 H LYS A 41 7.237 2.131 0.705 1.00 0.28 H new ATOM 0 HA LYS A 41 9.356 3.367 -0.771 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.257 2.411 2.125 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.382 3.577 1.459 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.417 4.110 1.301 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.270 4.385 2.807 1.00 0.79 H new ATOM 0 HD2 LYS A 41 9.176 5.562 0.152 1.00 0.72 H new ATOM 0 HD3 LYS A 41 8.089 6.397 1.244 1.00 0.72 H new ATOM 0 HE2 LYS A 41 9.740 6.861 2.766 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.555 5.330 2.516 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 11.886 7.172 1.719 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 11.440 6.175 0.419 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 10.650 7.658 0.662 1.00 1.63 H new