USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 309 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 Set 1.1: A 21 SER OG : rot 87:sc= 0.349 USER MOD Set 1.2: A 22 ASN : amide:sc= -1.09 K(o=-0.74,f=-7.7!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0135 K(o=-0.013,f=-1.9!) USER MOD Single : A 12 GLN : amide:sc= -0.254 K(o=-0.25,f=-1.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00524 USER MOD Single : A 28 MET CE :methyl 144:sc= -1.21 (180deg=-4.83!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -115:sc= 0.00589 (180deg=-0.448) USER MOD Single : A 37 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.031) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 1 -14.065 -0.849 -2.674 1.00 0.00 N ATOM 13 CA ASP A 1 -13.641 -0.647 -4.087 1.00 0.00 C ATOM 14 C ASP A 1 -12.951 0.712 -4.224 1.00 0.00 C ATOM 15 O ASP A 1 -11.826 0.805 -4.673 1.00 0.00 O ATOM 16 CB ASP A 1 -14.869 -0.690 -4.998 1.00 0.00 C ATOM 17 CG ASP A 1 -14.840 -1.969 -5.837 1.00 0.00 C ATOM 18 OD1 ASP A 1 -13.773 -2.315 -6.317 1.00 0.00 O ATOM 19 OD2 ASP A 1 -15.885 -2.580 -5.986 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.534 -1.773 -2.581 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.231 -0.820 -2.054 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.727 -0.095 -2.399 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.947 -1.437 -4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.780 -0.656 -4.400 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.882 0.184 -5.649 1.00 0.00 H new ATOM 24 N TRP A 2 -13.618 1.766 -3.844 1.00 0.00 N ATOM 25 CA TRP A 2 -13.004 3.116 -3.953 1.00 0.00 C ATOM 26 C TRP A 2 -11.618 3.105 -3.308 1.00 0.00 C ATOM 27 O TRP A 2 -10.710 3.784 -3.743 1.00 0.00 O ATOM 28 CB TRP A 2 -13.876 4.136 -3.223 1.00 0.00 C ATOM 29 CG TRP A 2 -13.773 3.874 -1.761 1.00 0.00 C ATOM 30 CD1 TRP A 2 -14.397 2.869 -1.123 1.00 0.00 C ATOM 31 CD2 TRP A 2 -12.987 4.578 -0.758 1.00 0.00 C ATOM 32 NE1 TRP A 2 -14.061 2.911 0.219 1.00 0.00 N ATOM 33 CE2 TRP A 2 -13.192 3.951 0.492 1.00 0.00 C ATOM 34 CE3 TRP A 2 -12.131 5.694 -0.812 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -12.564 4.414 1.650 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -11.499 6.163 0.351 1.00 0.00 C ATOM 37 CH2 TRP A 2 -11.715 5.524 1.580 1.00 0.00 C ATOM 0 H TRP A 2 -14.564 1.749 -3.462 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.921 3.384 -5.006 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.547 5.150 -3.452 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.912 4.055 -3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.054 2.146 -1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.411 2.257 0.919 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.959 6.193 -1.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.733 3.918 2.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.844 7.020 0.298 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.227 5.888 2.472 1.00 0.00 H new ATOM 48 N LEU A 3 -11.462 2.354 -2.254 1.00 0.00 N ATOM 49 CA LEU A 3 -10.151 2.309 -1.557 1.00 0.00 C ATOM 50 C LEU A 3 -9.052 1.953 -2.552 1.00 0.00 C ATOM 51 O LEU A 3 -7.986 2.529 -2.541 1.00 0.00 O ATOM 52 CB LEU A 3 -10.200 1.265 -0.443 1.00 0.00 C ATOM 53 CG LEU A 3 -10.645 1.938 0.855 1.00 0.00 C ATOM 54 CD1 LEU A 3 -11.999 1.373 1.287 1.00 0.00 C ATOM 55 CD2 LEU A 3 -9.606 1.673 1.947 1.00 0.00 C ATOM 0 H LEU A 3 -12.190 1.768 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.937 3.286 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.891 0.465 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.219 0.808 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.738 3.012 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.315 1.854 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.738 1.563 0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.910 0.299 1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.922 2.152 2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.513 0.599 2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.642 2.079 1.639 1.00 0.00 H new ATOM 67 N LYS A 4 -9.300 1.010 -3.416 1.00 0.00 N ATOM 68 CA LYS A 4 -8.258 0.630 -4.410 1.00 0.00 C ATOM 69 C LYS A 4 -7.664 1.899 -5.021 1.00 0.00 C ATOM 70 O LYS A 4 -6.477 1.988 -5.264 1.00 0.00 O ATOM 71 CB LYS A 4 -8.887 -0.225 -5.512 1.00 0.00 C ATOM 72 CG LYS A 4 -8.573 -1.700 -5.255 1.00 0.00 C ATOM 73 CD LYS A 4 -9.777 -2.556 -5.652 1.00 0.00 C ATOM 74 CE LYS A 4 -9.796 -2.740 -7.170 1.00 0.00 C ATOM 75 NZ LYS A 4 -10.863 -3.715 -7.538 1.00 0.00 N ATOM 0 H LYS A 4 -10.174 0.488 -3.478 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.472 0.057 -3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.966 -0.071 -5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.500 0.076 -6.486 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.695 -2.001 -5.827 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.335 -1.854 -4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.725 -3.526 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.700 -2.079 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.977 -1.784 -7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.826 -3.098 -7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.877 -3.841 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.671 -4.629 -7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.786 -3.356 -7.221 1.00 0.00 H new ATOM 89 N ALA A 5 -8.482 2.885 -5.269 1.00 0.00 N ATOM 90 CA ALA A 5 -7.966 4.151 -5.861 1.00 0.00 C ATOM 91 C ALA A 5 -7.121 4.897 -4.825 1.00 0.00 C ATOM 92 O ALA A 5 -6.005 5.298 -5.092 1.00 0.00 O ATOM 93 CB ALA A 5 -9.146 5.028 -6.284 1.00 0.00 C ATOM 0 H ALA A 5 -9.486 2.868 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.350 3.921 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.773 5.956 -6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.747 4.498 -7.023 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.760 5.256 -5.413 1.00 0.00 H new ATOM 99 N ARG A 6 -7.645 5.094 -3.645 1.00 0.00 N ATOM 100 CA ARG A 6 -6.877 5.820 -2.599 1.00 0.00 C ATOM 101 C ARG A 6 -5.833 4.890 -1.974 1.00 0.00 C ATOM 102 O ARG A 6 -5.148 5.254 -1.039 1.00 0.00 O ATOM 103 CB ARG A 6 -7.838 6.321 -1.516 1.00 0.00 C ATOM 104 CG ARG A 6 -8.466 5.128 -0.792 1.00 0.00 C ATOM 105 CD ARG A 6 -7.680 4.836 0.485 1.00 0.00 C ATOM 106 NE ARG A 6 -7.712 6.032 1.373 1.00 0.00 N ATOM 107 CZ ARG A 6 -8.547 6.079 2.375 1.00 0.00 C ATOM 108 NH1 ARG A 6 -8.761 5.014 3.098 1.00 0.00 N ATOM 109 NH2 ARG A 6 -9.168 7.193 2.654 1.00 0.00 N ATOM 0 H ARG A 6 -8.574 4.782 -3.362 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.367 6.669 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.303 6.950 -0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.617 6.938 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.507 5.343 -0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.464 4.253 -1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.109 3.976 1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.649 4.580 0.240 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.081 6.814 1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.276 4.144 2.880 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.414 5.052 3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.000 8.026 2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.821 7.231 3.437 1.00 0.00 H new ATOM 123 N VAL A 7 -5.701 3.694 -2.482 1.00 0.00 N ATOM 124 CA VAL A 7 -4.704 2.753 -1.912 1.00 0.00 C ATOM 125 C VAL A 7 -3.344 2.978 -2.578 1.00 0.00 C ATOM 126 O VAL A 7 -2.408 3.440 -1.957 1.00 0.00 O ATOM 127 CB VAL A 7 -5.163 1.313 -2.151 1.00 0.00 C ATOM 128 CG1 VAL A 7 -4.023 0.350 -1.816 1.00 0.00 C ATOM 129 CG2 VAL A 7 -6.365 1.009 -1.252 1.00 0.00 C ATOM 0 H VAL A 7 -6.242 3.331 -3.267 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.613 2.929 -0.840 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.446 1.190 -3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.351 -0.675 -1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.165 0.567 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.740 0.471 -0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.695 -0.016 -1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.078 1.132 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.179 1.695 -1.488 1.00 0.00 H new ATOM 139 N GLU A 8 -3.227 2.658 -3.838 1.00 0.00 N ATOM 140 CA GLU A 8 -1.926 2.858 -4.536 1.00 0.00 C ATOM 141 C GLU A 8 -1.370 4.238 -4.184 1.00 0.00 C ATOM 142 O GLU A 8 -0.189 4.403 -3.953 1.00 0.00 O ATOM 143 CB GLU A 8 -2.136 2.763 -6.049 1.00 0.00 C ATOM 144 CG GLU A 8 -0.779 2.661 -6.748 1.00 0.00 C ATOM 145 CD GLU A 8 -0.314 1.204 -6.752 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.744 0.463 -5.884 1.00 0.00 O ATOM 147 OE2 GLU A 8 0.465 0.853 -7.624 1.00 0.00 O ATOM 0 H GLU A 8 -3.974 2.268 -4.413 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.221 2.089 -4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.746 1.892 -6.288 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.677 3.639 -6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.856 3.032 -7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.047 3.286 -6.236 1.00 0.00 H new ATOM 154 N GLN A 9 -2.215 5.232 -4.140 1.00 0.00 N ATOM 155 CA GLN A 9 -1.739 6.600 -3.802 1.00 0.00 C ATOM 156 C GLN A 9 -1.176 6.607 -2.379 1.00 0.00 C ATOM 157 O GLN A 9 -0.101 7.115 -2.129 1.00 0.00 O ATOM 158 CB GLN A 9 -2.908 7.582 -3.894 1.00 0.00 C ATOM 159 CG GLN A 9 -2.492 8.795 -4.729 1.00 0.00 C ATOM 160 CD GLN A 9 -3.568 9.878 -4.627 1.00 0.00 C ATOM 161 OE1 GLN A 9 -4.396 9.846 -3.739 1.00 0.00 O ATOM 162 NE2 GLN A 9 -3.592 10.843 -5.506 1.00 0.00 N ATOM 0 H GLN A 9 -3.215 5.154 -4.324 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.958 6.898 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.771 7.094 -4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.209 7.900 -2.896 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.536 9.182 -4.376 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.353 8.503 -5.770 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.897 10.871 -6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.306 11.569 -5.447 1.00 0.00 H new ATOM 171 N GLU A 10 -1.895 6.048 -1.444 1.00 0.00 N ATOM 172 CA GLU A 10 -1.402 6.024 -0.039 1.00 0.00 C ATOM 173 C GLU A 10 0.007 5.427 0.001 1.00 0.00 C ATOM 174 O GLU A 10 0.905 5.971 0.612 1.00 0.00 O ATOM 175 CB GLU A 10 -2.341 5.169 0.815 1.00 0.00 C ATOM 176 CG GLU A 10 -2.488 5.799 2.201 1.00 0.00 C ATOM 177 CD GLU A 10 -1.682 4.991 3.219 1.00 0.00 C ATOM 178 OE1 GLU A 10 -0.465 5.017 3.136 1.00 0.00 O ATOM 179 OE2 GLU A 10 -2.294 4.359 4.064 1.00 0.00 O ATOM 0 H GLU A 10 -2.803 5.607 -1.593 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.376 7.041 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.316 5.091 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.947 4.156 0.904 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.138 6.831 2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.538 5.824 2.491 1.00 0.00 H new ATOM 186 N LEU A 11 0.207 4.310 -0.643 1.00 0.00 N ATOM 187 CA LEU A 11 1.555 3.678 -0.638 1.00 0.00 C ATOM 188 C LEU A 11 2.588 4.668 -1.182 1.00 0.00 C ATOM 189 O LEU A 11 3.708 4.728 -0.718 1.00 0.00 O ATOM 190 CB LEU A 11 1.537 2.426 -1.518 1.00 0.00 C ATOM 191 CG LEU A 11 0.518 1.429 -0.967 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.164 0.408 -2.050 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.117 0.704 0.240 1.00 0.00 C ATOM 0 H LEU A 11 -0.506 3.808 -1.173 1.00 0.00 H new ATOM 0 HA LEU A 11 1.820 3.401 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.282 2.693 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.528 1.973 -1.544 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.383 1.962 -0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.563 -0.303 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.262 0.924 -2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.064 -0.125 -2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.391 -0.007 0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.018 0.172 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.369 1.430 1.012 1.00 0.00 H new ATOM 205 N GLN A 12 2.220 5.444 -2.164 1.00 0.00 N ATOM 206 CA GLN A 12 3.181 6.427 -2.738 1.00 0.00 C ATOM 207 C GLN A 12 3.688 7.352 -1.630 1.00 0.00 C ATOM 208 O GLN A 12 4.842 7.733 -1.604 1.00 0.00 O ATOM 209 CB GLN A 12 2.478 7.258 -3.811 1.00 0.00 C ATOM 210 CG GLN A 12 3.523 7.910 -4.719 1.00 0.00 C ATOM 211 CD GLN A 12 3.608 9.405 -4.407 1.00 0.00 C ATOM 212 OE1 GLN A 12 2.629 10.014 -4.023 1.00 0.00 O ATOM 213 NE2 GLN A 12 4.745 10.026 -4.557 1.00 0.00 N ATOM 0 H GLN A 12 1.295 5.440 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 12 4.023 5.895 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.814 6.625 -4.399 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.858 8.023 -3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.495 7.440 -4.568 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.255 7.761 -5.765 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.567 9.515 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.813 11.023 -4.352 1.00 0.00 H new ATOM 222 N ALA A 13 2.833 7.719 -0.716 1.00 0.00 N ATOM 223 CA ALA A 13 3.260 8.620 0.388 1.00 0.00 C ATOM 224 C ALA A 13 4.150 7.851 1.366 1.00 0.00 C ATOM 225 O ALA A 13 5.007 8.417 2.016 1.00 0.00 O ATOM 226 CB ALA A 13 2.020 9.129 1.120 1.00 0.00 C ATOM 0 H ALA A 13 1.855 7.432 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 13 3.821 9.461 -0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.323 9.791 1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.385 9.676 0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.466 8.284 1.528 1.00 0.00 H new ATOM 232 N LEU A 14 3.953 6.567 1.478 1.00 0.00 N ATOM 233 CA LEU A 14 4.785 5.763 2.417 1.00 0.00 C ATOM 234 C LEU A 14 6.227 5.709 1.910 1.00 0.00 C ATOM 235 O LEU A 14 7.166 5.688 2.681 1.00 0.00 O ATOM 236 CB LEU A 14 4.224 4.344 2.508 1.00 0.00 C ATOM 237 CG LEU A 14 2.845 4.384 3.166 1.00 0.00 C ATOM 238 CD1 LEU A 14 2.212 2.993 3.114 1.00 0.00 C ATOM 239 CD2 LEU A 14 2.992 4.822 4.625 1.00 0.00 C ATOM 0 H LEU A 14 3.251 6.039 0.959 1.00 0.00 H new ATOM 0 HA LEU A 14 4.766 6.227 3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.152 3.905 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.897 3.712 3.087 1.00 0.00 H new ATOM 0 HG LEU A 14 2.209 5.091 2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.229 3.023 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.109 2.679 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.847 2.284 3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.010 4.851 5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.628 4.113 5.155 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.443 5.814 4.664 1.00 0.00 H new ATOM 251 N GLU A 15 6.413 5.686 0.619 1.00 0.00 N ATOM 252 CA GLU A 15 7.795 5.633 0.067 1.00 0.00 C ATOM 253 C GLU A 15 8.281 7.053 -0.234 1.00 0.00 C ATOM 254 O GLU A 15 9.428 7.267 -0.574 1.00 0.00 O ATOM 255 CB GLU A 15 7.798 4.808 -1.222 1.00 0.00 C ATOM 256 CG GLU A 15 7.808 3.318 -0.874 1.00 0.00 C ATOM 257 CD GLU A 15 6.441 2.711 -1.193 1.00 0.00 C ATOM 258 OE1 GLU A 15 5.543 2.862 -0.380 1.00 0.00 O ATOM 259 OE2 GLU A 15 6.314 2.104 -2.244 1.00 0.00 O ATOM 0 H GLU A 15 5.668 5.702 -0.077 1.00 0.00 H new ATOM 0 HA GLU A 15 8.459 5.170 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.919 5.047 -1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.672 5.058 -1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.586 2.806 -1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.041 3.182 0.182 1.00 0.00 H new ATOM 266 N ALA A 16 7.417 8.024 -0.114 1.00 0.00 N ATOM 267 CA ALA A 16 7.830 9.428 -0.395 1.00 0.00 C ATOM 268 C ALA A 16 8.761 9.919 0.715 1.00 0.00 C ATOM 269 O ALA A 16 9.425 10.928 0.580 1.00 0.00 O ATOM 270 CB ALA A 16 6.589 10.321 -0.449 1.00 0.00 C ATOM 0 H ALA A 16 6.443 7.906 0.166 1.00 0.00 H new ATOM 0 HA ALA A 16 8.352 9.469 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.889 11.349 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.924 9.972 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.069 10.279 0.508 1.00 0.00 H new ATOM 276 N ARG A 17 8.816 9.215 1.813 1.00 0.00 N ATOM 277 CA ARG A 17 9.705 9.644 2.930 1.00 0.00 C ATOM 278 C ARG A 17 9.826 8.511 3.950 1.00 0.00 C ATOM 279 O ARG A 17 9.578 8.691 5.126 1.00 0.00 O ATOM 280 CB ARG A 17 9.109 10.879 3.610 1.00 0.00 C ATOM 281 CG ARG A 17 7.595 10.705 3.749 1.00 0.00 C ATOM 282 CD ARG A 17 6.883 11.524 2.671 1.00 0.00 C ATOM 283 NE ARG A 17 6.507 12.855 3.226 1.00 0.00 N ATOM 284 CZ ARG A 17 6.049 13.787 2.436 1.00 0.00 C ATOM 285 NH1 ARG A 17 5.171 13.489 1.517 1.00 0.00 N ATOM 286 NH2 ARG A 17 6.469 15.016 2.562 1.00 0.00 N ATOM 0 H ARG A 17 8.284 8.362 1.985 1.00 0.00 H new ATOM 0 HA ARG A 17 10.692 9.886 2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.561 11.020 4.592 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.331 11.772 3.025 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.330 9.652 3.654 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.271 11.028 4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.534 11.650 1.806 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.993 10.997 2.327 1.00 0.00 H new ATOM 0 HE ARG A 17 6.608 13.038 4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.844 12.528 1.417 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.812 14.217 0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.156 15.249 3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.110 15.744 1.944 1.00 0.00 H new ATOM 300 N GLY A 18 10.205 7.343 3.510 1.00 0.00 N ATOM 301 CA GLY A 18 10.341 6.200 4.455 1.00 0.00 C ATOM 302 C GLY A 18 11.818 5.989 4.790 1.00 0.00 C ATOM 303 O GLY A 18 12.690 6.614 4.220 1.00 0.00 O ATOM 0 H GLY A 18 10.426 7.131 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.775 6.398 5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.925 5.296 4.011 1.00 0.00 H new ATOM 307 N THR A 19 12.108 5.111 5.711 1.00 0.00 N ATOM 308 CA THR A 19 13.529 4.861 6.080 1.00 0.00 C ATOM 309 C THR A 19 13.918 3.439 5.669 1.00 0.00 C ATOM 310 O THR A 19 14.878 2.880 6.160 1.00 0.00 O ATOM 311 CB THR A 19 13.699 5.020 7.592 1.00 0.00 C ATOM 312 OG1 THR A 19 12.433 4.890 8.224 1.00 0.00 O ATOM 313 CG2 THR A 19 14.285 6.399 7.898 1.00 0.00 C ATOM 0 H THR A 19 11.422 4.556 6.223 1.00 0.00 H new ATOM 0 HA THR A 19 14.170 5.577 5.566 1.00 0.00 H new ATOM 0 HB THR A 19 14.374 4.250 7.966 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.539 4.990 9.193 1.00 0.00 H new ATOM 0 HG21 THR A 19 14.406 6.512 8.975 1.00 0.00 H new ATOM 0 HG22 THR A 19 15.255 6.498 7.411 1.00 0.00 H new ATOM 0 HG23 THR A 19 13.612 7.171 7.526 1.00 0.00 H new ATOM 321 N ASP A 20 13.177 2.850 4.771 1.00 0.00 N ATOM 322 CA ASP A 20 13.500 1.465 4.327 1.00 0.00 C ATOM 323 C ASP A 20 12.586 1.084 3.161 1.00 0.00 C ATOM 324 O ASP A 20 11.947 0.051 3.170 1.00 0.00 O ATOM 325 CB ASP A 20 13.280 0.494 5.489 1.00 0.00 C ATOM 326 CG ASP A 20 14.616 -0.132 5.892 1.00 0.00 C ATOM 327 OD1 ASP A 20 15.498 -0.191 5.051 1.00 0.00 O ATOM 328 OD2 ASP A 20 14.734 -0.542 7.035 1.00 0.00 O ATOM 0 H ASP A 20 12.361 3.269 4.325 1.00 0.00 H new ATOM 0 HA ASP A 20 14.541 1.415 4.006 1.00 0.00 H new ATOM 0 HB2 ASP A 20 12.842 1.019 6.338 1.00 0.00 H new ATOM 0 HB3 ASP A 20 12.575 -0.284 5.198 1.00 0.00 H new ATOM 333 N SER A 21 12.514 1.918 2.159 1.00 0.00 N ATOM 334 CA SER A 21 11.640 1.617 0.996 1.00 0.00 C ATOM 335 C SER A 21 12.331 0.614 0.068 1.00 0.00 C ATOM 336 O SER A 21 13.350 0.042 0.402 1.00 0.00 O ATOM 337 CB SER A 21 11.353 2.907 0.227 1.00 0.00 C ATOM 338 OG SER A 21 12.497 3.750 0.282 1.00 0.00 O ATOM 0 H SER A 21 13.026 2.798 2.098 1.00 0.00 H new ATOM 0 HA SER A 21 10.704 1.187 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.104 2.679 -0.809 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.490 3.416 0.657 1.00 0.00 H new ATOM 0 HG SER A 21 13.109 3.519 -0.448 1.00 0.00 H new ATOM 344 N ASN A 22 11.781 0.398 -1.096 1.00 0.00 N ATOM 345 CA ASN A 22 12.396 -0.568 -2.051 1.00 0.00 C ATOM 346 C ASN A 22 12.505 -1.939 -1.389 1.00 0.00 C ATOM 347 O ASN A 22 13.237 -2.801 -1.832 1.00 0.00 O ATOM 348 CB ASN A 22 13.787 -0.081 -2.454 1.00 0.00 C ATOM 349 CG ASN A 22 13.714 1.389 -2.873 1.00 0.00 C ATOM 350 OD1 ASN A 22 13.277 2.229 -2.112 1.00 0.00 O ATOM 351 ND2 ASN A 22 14.128 1.736 -4.061 1.00 0.00 N ATOM 0 H ASN A 22 10.929 0.851 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 22 11.771 -0.643 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 22 14.480 -0.198 -1.621 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.171 -0.685 -3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.085 2.713 -4.351 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.495 1.030 -4.700 1.00 0.00 H new ATOM 358 N ALA A 23 11.781 -2.143 -0.329 1.00 0.00 N ATOM 359 CA ALA A 23 11.830 -3.446 0.374 1.00 0.00 C ATOM 360 C ALA A 23 10.421 -3.835 0.824 1.00 0.00 C ATOM 361 O ALA A 23 9.993 -4.960 0.659 1.00 0.00 O ATOM 362 CB ALA A 23 12.734 -3.308 1.594 1.00 0.00 C ATOM 0 H ALA A 23 11.151 -1.454 0.083 1.00 0.00 H new ATOM 0 HA ALA A 23 12.219 -4.216 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.780 -4.260 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.736 -3.022 1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.333 -2.543 2.259 1.00 0.00 H new ATOM 368 N GLU A 24 9.698 -2.910 1.397 1.00 0.00 N ATOM 369 CA GLU A 24 8.322 -3.219 1.864 1.00 0.00 C ATOM 370 C GLU A 24 7.334 -3.098 0.700 1.00 0.00 C ATOM 371 O GLU A 24 6.136 -3.052 0.897 1.00 0.00 O ATOM 372 CB GLU A 24 7.929 -2.235 2.969 1.00 0.00 C ATOM 373 CG GLU A 24 8.849 -2.426 4.176 1.00 0.00 C ATOM 374 CD GLU A 24 8.068 -3.084 5.314 1.00 0.00 C ATOM 375 OE1 GLU A 24 7.211 -2.423 5.877 1.00 0.00 O ATOM 376 OE2 GLU A 24 8.340 -4.238 5.604 1.00 0.00 O ATOM 0 H GLU A 24 10.005 -1.951 1.561 1.00 0.00 H new ATOM 0 HA GLU A 24 8.295 -4.238 2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.002 -1.211 2.601 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.891 -2.396 3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.703 -3.045 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.244 -1.464 4.501 1.00 0.00 H new ATOM 383 N LEU A 25 7.819 -3.046 -0.511 1.00 0.00 N ATOM 384 CA LEU A 25 6.895 -2.929 -1.674 1.00 0.00 C ATOM 385 C LEU A 25 6.153 -4.253 -1.867 1.00 0.00 C ATOM 386 O LEU A 25 4.978 -4.366 -1.577 1.00 0.00 O ATOM 387 CB LEU A 25 7.695 -2.606 -2.938 1.00 0.00 C ATOM 388 CG LEU A 25 8.056 -1.119 -2.950 1.00 0.00 C ATOM 389 CD1 LEU A 25 9.530 -0.956 -3.316 1.00 0.00 C ATOM 390 CD2 LEU A 25 7.196 -0.393 -3.987 1.00 0.00 C ATOM 0 H LEU A 25 8.811 -3.079 -0.744 1.00 0.00 H new ATOM 0 HA LEU A 25 6.178 -2.130 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.601 -3.211 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.111 -2.856 -3.824 1.00 0.00 H new ATOM 0 HG LEU A 25 7.875 -0.695 -1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.788 0.103 -3.325 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.147 -1.474 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.709 -1.381 -4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.453 0.666 -3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.379 -0.819 -4.974 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.143 -0.509 -3.731 1.00 0.00 H new ATOM 402 N ARG A 26 6.829 -5.258 -2.352 1.00 0.00 N ATOM 403 CA ARG A 26 6.162 -6.573 -2.560 1.00 0.00 C ATOM 404 C ARG A 26 5.619 -7.083 -1.223 1.00 0.00 C ATOM 405 O ARG A 26 4.542 -7.639 -1.150 1.00 0.00 O ATOM 406 CB ARG A 26 7.175 -7.577 -3.114 1.00 0.00 C ATOM 407 CG ARG A 26 6.587 -8.272 -4.343 1.00 0.00 C ATOM 408 CD ARG A 26 7.322 -7.800 -5.599 1.00 0.00 C ATOM 409 NE ARG A 26 7.164 -6.325 -5.741 1.00 0.00 N ATOM 410 CZ ARG A 26 8.018 -5.642 -6.453 1.00 0.00 C ATOM 411 NH1 ARG A 26 9.229 -5.445 -6.007 1.00 0.00 N ATOM 412 NH2 ARG A 26 7.662 -5.158 -7.611 1.00 0.00 N ATOM 0 H ARG A 26 7.814 -5.225 -2.613 1.00 0.00 H new ATOM 0 HA ARG A 26 5.341 -6.457 -3.268 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.100 -7.066 -3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.426 -8.314 -2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.678 -9.353 -4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.523 -8.048 -4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.379 -8.059 -5.534 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.923 -8.306 -6.478 1.00 0.00 H new ATOM 0 HE ARG A 26 6.388 -5.849 -5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.507 -5.825 -5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.897 -4.911 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.716 -5.313 -7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.329 -4.624 -8.168 1.00 0.00 H new ATOM 426 N ALA A 27 6.360 -6.897 -0.164 1.00 0.00 N ATOM 427 CA ALA A 27 5.891 -7.370 1.166 1.00 0.00 C ATOM 428 C ALA A 27 4.590 -6.654 1.534 1.00 0.00 C ATOM 429 O ALA A 27 3.687 -7.237 2.099 1.00 0.00 O ATOM 430 CB ALA A 27 6.956 -7.065 2.221 1.00 0.00 C ATOM 0 H ALA A 27 7.271 -6.437 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 27 5.715 -8.445 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.612 -7.412 3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.883 -7.576 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.132 -5.990 2.260 1.00 0.00 H new ATOM 436 N MET A 28 4.488 -5.392 1.218 1.00 0.00 N ATOM 437 CA MET A 28 3.247 -4.637 1.550 1.00 0.00 C ATOM 438 C MET A 28 2.102 -5.117 0.656 1.00 0.00 C ATOM 439 O MET A 28 0.944 -4.869 0.928 1.00 0.00 O ATOM 440 CB MET A 28 3.483 -3.143 1.319 1.00 0.00 C ATOM 441 CG MET A 28 2.229 -2.360 1.714 1.00 0.00 C ATOM 442 SD MET A 28 2.702 -0.938 2.731 1.00 0.00 S ATOM 443 CE MET A 28 4.004 -0.306 1.644 1.00 0.00 C ATOM 0 H MET A 28 5.211 -4.851 0.744 1.00 0.00 H new ATOM 0 HA MET A 28 2.987 -4.807 2.595 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.336 -2.804 1.906 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.724 -2.960 0.272 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.701 -2.023 0.822 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.544 -3.004 2.266 1.00 0.00 H new ATOM 0 HE1 MET A 28 4.003 0.784 1.670 1.00 0.00 H new ATOM 0 HE2 MET A 28 4.972 -0.676 1.982 1.00 0.00 H new ATOM 0 HE3 MET A 28 3.822 -0.644 0.624 1.00 0.00 H new ATOM 453 N GLU A 29 2.415 -5.802 -0.410 1.00 0.00 N ATOM 454 CA GLU A 29 1.344 -6.295 -1.320 1.00 0.00 C ATOM 455 C GLU A 29 0.483 -7.326 -0.586 1.00 0.00 C ATOM 456 O GLU A 29 -0.714 -7.403 -0.783 1.00 0.00 O ATOM 457 CB GLU A 29 1.980 -6.944 -2.552 1.00 0.00 C ATOM 458 CG GLU A 29 0.919 -7.125 -3.640 1.00 0.00 C ATOM 459 CD GLU A 29 0.619 -5.773 -4.291 1.00 0.00 C ATOM 460 OE1 GLU A 29 1.555 -5.136 -4.746 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.541 -5.399 -4.324 1.00 0.00 O ATOM 0 H GLU A 29 3.366 -6.041 -0.690 1.00 0.00 H new ATOM 0 HA GLU A 29 0.719 -5.458 -1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.795 -6.322 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.411 -7.909 -2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.270 -7.832 -4.391 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.009 -7.543 -3.209 1.00 0.00 H new ATOM 468 N ALA A 30 1.082 -8.123 0.256 1.00 0.00 N ATOM 469 CA ALA A 30 0.302 -9.147 0.997 1.00 0.00 C ATOM 470 C ALA A 30 -0.676 -8.461 1.954 1.00 0.00 C ATOM 471 O ALA A 30 -1.736 -8.978 2.248 1.00 0.00 O ATOM 472 CB ALA A 30 1.264 -10.029 1.793 1.00 0.00 C ATOM 0 H ALA A 30 2.081 -8.107 0.461 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.260 -9.759 0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.698 -10.783 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.957 -10.520 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.823 -9.414 2.498 1.00 0.00 H new ATOM 478 N LYS A 31 -0.328 -7.304 2.446 1.00 0.00 N ATOM 479 CA LYS A 31 -1.233 -6.591 3.385 1.00 0.00 C ATOM 480 C LYS A 31 -2.277 -5.795 2.597 1.00 0.00 C ATOM 481 O LYS A 31 -3.279 -5.365 3.134 1.00 0.00 O ATOM 482 CB LYS A 31 -0.413 -5.634 4.254 1.00 0.00 C ATOM 483 CG LYS A 31 -0.069 -6.316 5.580 1.00 0.00 C ATOM 484 CD LYS A 31 1.400 -6.057 5.921 1.00 0.00 C ATOM 485 CE LYS A 31 1.528 -5.722 7.408 1.00 0.00 C ATOM 486 NZ LYS A 31 2.969 -5.579 7.761 1.00 0.00 N ATOM 0 H LYS A 31 0.546 -6.822 2.237 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.739 -7.319 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.500 -5.345 3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.977 -4.720 4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.710 -5.935 6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.253 -7.388 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.000 -6.935 5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.785 -5.235 5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.994 -4.798 7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.071 -6.508 8.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.058 -5.351 8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.465 -6.471 7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.391 -4.815 7.196 1.00 0.00 H new ATOM 500 N LEU A 32 -2.050 -5.590 1.328 1.00 0.00 N ATOM 501 CA LEU A 32 -3.029 -4.817 0.511 1.00 0.00 C ATOM 502 C LEU A 32 -4.424 -5.428 0.661 1.00 0.00 C ATOM 503 O LEU A 32 -5.323 -4.819 1.206 1.00 0.00 O ATOM 504 CB LEU A 32 -2.611 -4.857 -0.960 1.00 0.00 C ATOM 505 CG LEU A 32 -3.057 -3.567 -1.651 1.00 0.00 C ATOM 506 CD1 LEU A 32 -1.828 -2.776 -2.102 1.00 0.00 C ATOM 507 CD2 LEU A 32 -3.915 -3.913 -2.871 1.00 0.00 C ATOM 0 H LEU A 32 -1.230 -5.924 0.822 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.049 -3.783 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.530 -4.970 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.058 -5.720 -1.453 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.640 -2.965 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.147 -1.857 -2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.216 -2.529 -1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.244 -3.377 -2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.233 -2.995 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.331 -4.515 -3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.792 -4.476 -2.551 1.00 0.00 H new ATOM 519 N LYS A 33 -4.616 -6.627 0.178 1.00 0.00 N ATOM 520 CA LYS A 33 -5.953 -7.273 0.288 1.00 0.00 C ATOM 521 C LYS A 33 -6.293 -7.515 1.762 1.00 0.00 C ATOM 522 O LYS A 33 -7.401 -7.882 2.100 1.00 0.00 O ATOM 523 CB LYS A 33 -5.939 -8.609 -0.459 1.00 0.00 C ATOM 524 CG LYS A 33 -5.359 -8.405 -1.861 1.00 0.00 C ATOM 525 CD LYS A 33 -4.228 -9.408 -2.096 1.00 0.00 C ATOM 526 CE LYS A 33 -3.044 -8.699 -2.757 1.00 0.00 C ATOM 527 NZ LYS A 33 -1.874 -9.621 -2.803 1.00 0.00 N ATOM 0 H LYS A 33 -3.902 -7.186 -0.289 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.705 -6.618 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.343 -9.338 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.950 -9.010 -0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.138 -8.537 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.984 -7.387 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.918 -9.850 -1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.577 -10.223 -2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.312 -8.384 -3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.789 -7.798 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.111 -9.244 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.157 -10.559 -2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.536 -9.705 -3.783 1.00 0.00 H new ATOM 541 N ALA A 34 -5.352 -7.314 2.645 1.00 0.00 N ATOM 542 CA ALA A 34 -5.632 -7.533 4.091 1.00 0.00 C ATOM 543 C ALA A 34 -6.388 -6.326 4.651 1.00 0.00 C ATOM 544 O ALA A 34 -7.113 -6.431 5.620 1.00 0.00 O ATOM 545 CB ALA A 34 -4.312 -7.703 4.846 1.00 0.00 C ATOM 0 H ALA A 34 -4.404 -7.008 2.427 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.238 -8.431 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.516 -7.863 5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.772 -8.562 4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.706 -6.805 4.725 1.00 0.00 H new ATOM 551 N GLU A 35 -6.225 -5.179 4.048 1.00 0.00 N ATOM 552 CA GLU A 35 -6.934 -3.968 4.545 1.00 0.00 C ATOM 553 C GLU A 35 -8.294 -3.851 3.852 1.00 0.00 C ATOM 554 O GLU A 35 -9.285 -3.505 4.463 1.00 0.00 O ATOM 555 CB GLU A 35 -6.098 -2.724 4.239 1.00 0.00 C ATOM 556 CG GLU A 35 -6.200 -1.738 5.404 1.00 0.00 C ATOM 557 CD GLU A 35 -4.996 -1.915 6.332 1.00 0.00 C ATOM 558 OE1 GLU A 35 -5.031 -2.820 7.149 1.00 0.00 O ATOM 559 OE2 GLU A 35 -4.060 -1.143 6.209 1.00 0.00 O ATOM 0 H GLU A 35 -5.631 -5.030 3.232 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.081 -4.051 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.057 -3.004 4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.449 -2.254 3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.234 -0.716 5.027 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.125 -1.905 5.956 1.00 0.00 H new ATOM 566 N ILE A 36 -8.348 -4.137 2.580 1.00 0.00 N ATOM 567 CA ILE A 36 -9.643 -4.041 1.847 1.00 0.00 C ATOM 568 C ILE A 36 -10.738 -4.745 2.650 1.00 0.00 C ATOM 569 O ILE A 36 -11.881 -4.334 2.653 1.00 0.00 O ATOM 570 CB ILE A 36 -9.502 -4.710 0.479 1.00 0.00 C ATOM 571 CG1 ILE A 36 -9.107 -6.175 0.673 1.00 0.00 C ATOM 572 CG2 ILE A 36 -8.421 -3.994 -0.332 1.00 0.00 C ATOM 573 CD1 ILE A 36 -9.232 -6.920 -0.657 1.00 0.00 C ATOM 0 H ILE A 36 -7.551 -4.433 2.016 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.910 -2.993 1.714 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.451 -4.653 -0.055 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.084 -6.240 1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.748 -6.639 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -8.321 -4.472 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.700 -2.949 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.471 -4.051 0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.950 -7.964 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.262 -6.866 -1.009 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.573 -6.462 -1.394 1.00 0.00 H new ATOM 585 N GLN A 37 -10.398 -5.804 3.330 1.00 0.00 N ATOM 586 CA GLN A 37 -11.420 -6.533 4.131 1.00 0.00 C ATOM 587 C GLN A 37 -12.161 -5.539 5.026 1.00 0.00 C ATOM 588 O GLN A 37 -13.323 -5.249 4.818 1.00 0.00 O ATOM 589 CB GLN A 37 -10.734 -7.591 4.999 1.00 0.00 C ATOM 590 CG GLN A 37 -11.761 -8.223 5.941 1.00 0.00 C ATOM 591 CD GLN A 37 -11.197 -9.524 6.514 1.00 0.00 C ATOM 592 OE1 GLN A 37 -11.272 -9.760 7.704 1.00 0.00 O ATOM 593 NE2 GLN A 37 -10.633 -10.387 5.713 1.00 0.00 N ATOM 0 H GLN A 37 -9.457 -6.196 3.366 1.00 0.00 H new ATOM 0 HA GLN A 37 -12.128 -7.022 3.462 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.283 -8.357 4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.928 -7.137 5.575 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -12.002 -7.532 6.749 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -12.688 -8.422 5.404 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.570 -10.190 4.714 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.256 -11.258 6.086 1.00 0.00 H new ATOM 602 N LYS A 38 -11.498 -5.013 6.019 1.00 0.00 N ATOM 603 CA LYS A 38 -12.160 -4.039 6.924 1.00 0.00 C ATOM 604 C LYS A 38 -12.061 -2.635 6.325 1.00 0.00 C ATOM 605 O LYS A 38 -11.723 -1.692 7.012 1.00 0.00 O ATOM 606 CB LYS A 38 -11.473 -4.063 8.291 1.00 0.00 C ATOM 607 CG LYS A 38 -12.279 -4.940 9.249 1.00 0.00 C ATOM 608 CD LYS A 38 -13.718 -4.426 9.321 1.00 0.00 C ATOM 609 CE LYS A 38 -14.275 -4.659 10.727 1.00 0.00 C ATOM 610 NZ LYS A 38 -14.786 -6.055 10.834 1.00 0.00 N ATOM 0 H LYS A 38 -10.524 -5.218 6.241 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.210 -4.309 7.042 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.458 -4.449 8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.392 -3.051 8.688 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -12.268 -5.975 8.908 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.826 -4.926 10.240 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.748 -3.364 9.078 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.336 -4.939 8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.497 -4.487 11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -15.077 -3.950 10.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.165 -6.214 11.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.540 -6.203 10.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.010 -6.724 10.654 1.00 0.00 H new