USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.00858 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.528 K(o=0.53,f=-0.0081) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 28 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.057) USER MOD Single : A 29 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.081) USER MOD Single : A 31 SER OG : rot 180:sc= 0.133 USER MOD Single : A 34 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.6) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.563 1.353 -9.807 1.00 65.32 N ATOM 2 CA GLY A 1 -4.236 1.194 -10.375 1.00 14.21 C ATOM 3 C GLY A 1 -4.123 -0.040 -11.247 1.00 61.41 C ATOM 4 O GLY A 1 -5.070 -0.408 -11.943 1.00 31.31 O ATOM 0 H1 GLY A 1 -5.907 2.316 -9.994 1.00 65.32 H new ATOM 0 H2 GLY A 1 -6.211 0.664 -10.240 1.00 65.32 H new ATOM 0 H3 GLY A 1 -5.523 1.193 -8.780 1.00 65.32 H new ATOM 0 HA2 GLY A 1 -3.989 2.076 -10.965 1.00 14.21 H new ATOM 0 HA3 GLY A 1 -3.504 1.134 -9.569 1.00 14.21 H new ATOM 8 N THR A 2 -2.959 -0.683 -11.212 1.00 55.24 N ATOM 9 CA THR A 2 -2.724 -1.881 -12.008 1.00 31.34 C ATOM 10 C THR A 2 -1.567 -2.698 -11.443 1.00 13.43 C ATOM 11 O THR A 2 -1.633 -3.925 -11.382 1.00 34.31 O ATOM 12 CB THR A 2 -2.421 -1.530 -13.476 1.00 63.25 C ATOM 13 OG1 THR A 2 -2.511 -0.114 -13.670 1.00 62.45 O ATOM 14 CG2 THR A 2 -3.388 -2.238 -14.413 1.00 32.10 C ATOM 0 H THR A 2 -2.165 -0.394 -10.641 1.00 55.24 H new ATOM 0 HA THR A 2 -3.638 -2.473 -11.966 1.00 31.34 H new ATOM 0 HB THR A 2 -1.409 -1.864 -13.705 1.00 63.25 H new ATOM 0 HG1 THR A 2 -2.315 0.101 -14.606 1.00 62.45 H new ATOM 0 HG21 THR A 2 -3.154 -1.974 -15.444 1.00 32.10 H new ATOM 0 HG22 THR A 2 -3.296 -3.316 -14.284 1.00 32.10 H new ATOM 0 HG23 THR A 2 -4.408 -1.931 -14.183 1.00 32.10 H new ATOM 22 N TRP A 3 -0.510 -2.009 -11.030 1.00 45.33 N ATOM 23 CA TRP A 3 0.662 -2.671 -10.469 1.00 64.21 C ATOM 24 C TRP A 3 0.389 -3.148 -9.047 1.00 23.11 C ATOM 25 O TRP A 3 0.975 -4.129 -8.588 1.00 42.11 O ATOM 26 CB TRP A 3 1.864 -1.724 -10.481 1.00 34.31 C ATOM 27 CG TRP A 3 2.859 -2.041 -11.556 1.00 11.21 C ATOM 28 CD1 TRP A 3 2.590 -2.519 -12.807 1.00 3.24 C ATOM 29 CD2 TRP A 3 4.282 -1.903 -11.474 1.00 33.43 C ATOM 30 NE1 TRP A 3 3.760 -2.687 -13.507 1.00 44.10 N ATOM 31 CE2 TRP A 3 4.812 -2.316 -12.712 1.00 2.42 C ATOM 32 CE3 TRP A 3 5.159 -1.471 -10.476 1.00 11.52 C ATOM 33 CZ2 TRP A 3 6.179 -2.308 -12.975 1.00 43.12 C ATOM 34 CZ3 TRP A 3 6.516 -1.464 -10.739 1.00 14.34 C ATOM 35 CH2 TRP A 3 7.015 -1.879 -11.980 1.00 62.30 C ATOM 0 H TRP A 3 -0.440 -0.992 -11.073 1.00 45.33 H new ATOM 0 HA TRP A 3 0.888 -3.540 -11.087 1.00 64.21 H new ATOM 0 HB2 TRP A 3 1.511 -0.701 -10.613 1.00 34.31 H new ATOM 0 HB3 TRP A 3 2.361 -1.767 -9.512 1.00 34.31 H new ATOM 0 HD1 TRP A 3 1.603 -2.733 -13.189 1.00 3.24 H new ATOM 0 HE1 TRP A 3 3.833 -3.032 -14.464 1.00 44.10 H new ATOM 0 HE3 TRP A 3 4.783 -1.148 -9.516 1.00 11.52 H new ATOM 0 HZ2 TRP A 3 6.566 -2.629 -13.931 1.00 43.12 H new ATOM 0 HZ3 TRP A 3 7.203 -1.133 -9.974 1.00 14.34 H new ATOM 0 HH2 TRP A 3 8.081 -1.860 -12.155 1.00 62.30 H new ATOM 46 N ASP A 4 -0.503 -2.449 -8.354 1.00 70.14 N ATOM 47 CA ASP A 4 -0.855 -2.803 -6.984 1.00 5.41 C ATOM 48 C ASP A 4 -2.031 -3.773 -6.958 1.00 13.02 C ATOM 49 O ASP A 4 -2.979 -3.594 -6.193 1.00 31.55 O ATOM 50 CB ASP A 4 -1.196 -1.546 -6.182 1.00 1.21 C ATOM 51 CG ASP A 4 -0.345 -0.356 -6.581 1.00 14.24 C ATOM 52 OD1 ASP A 4 0.851 -0.334 -6.221 1.00 53.14 O ATOM 53 OD2 ASP A 4 -0.876 0.553 -7.253 1.00 4.24 O ATOM 0 H ASP A 4 -0.996 -1.634 -8.719 1.00 70.14 H new ATOM 0 HA ASP A 4 0.006 -3.293 -6.529 1.00 5.41 H new ATOM 0 HB2 ASP A 4 -2.248 -1.301 -6.326 1.00 1.21 H new ATOM 0 HB3 ASP A 4 -1.058 -1.748 -5.120 1.00 1.21 H new ATOM 58 N ASP A 5 -1.964 -4.799 -7.799 1.00 53.21 N ATOM 59 CA ASP A 5 -3.024 -5.798 -7.873 1.00 11.22 C ATOM 60 C ASP A 5 -2.552 -7.037 -8.627 1.00 5.21 C ATOM 61 O ASP A 5 -2.817 -8.166 -8.213 1.00 41.12 O ATOM 62 CB ASP A 5 -4.261 -5.211 -8.555 1.00 63.02 C ATOM 63 CG ASP A 5 -3.905 -4.285 -9.702 1.00 22.13 C ATOM 64 OD1 ASP A 5 -3.468 -3.147 -9.431 1.00 61.21 O ATOM 65 OD2 ASP A 5 -4.064 -4.698 -10.870 1.00 21.23 O ATOM 0 H ASP A 5 -1.187 -4.961 -8.439 1.00 53.21 H new ATOM 0 HA ASP A 5 -3.284 -6.091 -6.856 1.00 11.22 H new ATOM 0 HB2 ASP A 5 -4.886 -6.022 -8.928 1.00 63.02 H new ATOM 0 HB3 ASP A 5 -4.852 -4.664 -7.820 1.00 63.02 H new ATOM 70 N ILE A 6 -1.852 -6.818 -9.735 1.00 4.32 N ATOM 71 CA ILE A 6 -1.343 -7.916 -10.546 1.00 65.51 C ATOM 72 C ILE A 6 -0.273 -8.704 -9.796 1.00 51.35 C ATOM 73 O ILE A 6 -0.042 -9.879 -10.076 1.00 71.23 O ATOM 74 CB ILE A 6 -0.753 -7.409 -11.875 1.00 51.23 C ATOM 75 CG1 ILE A 6 -1.813 -6.641 -12.668 1.00 42.00 C ATOM 76 CG2 ILE A 6 -0.212 -8.572 -12.693 1.00 44.10 C ATOM 77 CD1 ILE A 6 -1.234 -5.753 -13.747 1.00 74.04 C ATOM 0 H ILE A 6 -1.625 -5.890 -10.091 1.00 4.32 H new ATOM 0 HA ILE A 6 -2.190 -8.569 -10.759 1.00 65.51 H new ATOM 0 HB ILE A 6 0.072 -6.731 -11.654 1.00 51.23 H new ATOM 0 HG12 ILE A 6 -2.500 -7.353 -13.125 1.00 42.00 H new ATOM 0 HG13 ILE A 6 -2.398 -6.030 -11.980 1.00 42.00 H new ATOM 0 HG21 ILE A 6 0.201 -8.197 -13.629 1.00 44.10 H new ATOM 0 HG22 ILE A 6 0.570 -9.081 -12.129 1.00 44.10 H new ATOM 0 HG23 ILE A 6 -1.019 -9.272 -12.908 1.00 44.10 H new ATOM 0 HD11 ILE A 6 -2.042 -5.240 -14.268 1.00 74.04 H new ATOM 0 HD12 ILE A 6 -0.569 -5.017 -13.295 1.00 74.04 H new ATOM 0 HD13 ILE A 6 -0.673 -6.361 -14.457 1.00 74.04 H new ATOM 89 N GLY A 7 0.376 -8.047 -8.840 1.00 3.10 N ATOM 90 CA GLY A 7 1.413 -8.701 -8.063 1.00 33.30 C ATOM 91 C GLY A 7 1.282 -8.430 -6.577 1.00 73.53 C ATOM 92 O GLY A 7 2.232 -8.624 -5.819 1.00 75.42 O ATOM 0 H GLY A 7 0.202 -7.074 -8.590 1.00 3.10 H new ATOM 0 HA2 GLY A 7 1.371 -9.776 -8.238 1.00 33.30 H new ATOM 0 HA3 GLY A 7 2.390 -8.360 -8.407 1.00 33.30 H new ATOM 96 N GLN A 8 0.103 -7.980 -6.161 1.00 53.32 N ATOM 97 CA GLN A 8 -0.147 -7.680 -4.756 1.00 54.44 C ATOM 98 C GLN A 8 -0.489 -8.948 -3.981 1.00 50.23 C ATOM 99 O GLN A 8 -0.279 -9.023 -2.771 1.00 71.44 O ATOM 100 CB GLN A 8 -1.285 -6.665 -4.624 1.00 64.14 C ATOM 101 CG GLN A 8 -0.920 -5.447 -3.791 1.00 22.31 C ATOM 102 CD GLN A 8 -1.437 -5.537 -2.369 1.00 21.33 C ATOM 103 OE1 GLN A 8 -0.709 -5.927 -1.455 1.00 34.11 O ATOM 104 NE2 GLN A 8 -2.700 -5.176 -2.174 1.00 22.13 N ATOM 0 H GLN A 8 -0.694 -7.815 -6.776 1.00 53.32 H new ATOM 0 HA GLN A 8 0.763 -7.253 -4.334 1.00 54.44 H new ATOM 0 HB2 GLN A 8 -1.586 -6.337 -5.619 1.00 64.14 H new ATOM 0 HB3 GLN A 8 -2.149 -7.156 -4.175 1.00 64.14 H new ATOM 0 HG2 GLN A 8 0.164 -5.335 -3.773 1.00 22.31 H new ATOM 0 HG3 GLN A 8 -1.325 -4.553 -4.265 1.00 22.31 H new ATOM 0 HE21 GLN A 8 -3.267 -4.859 -2.960 1.00 22.13 H new ATOM 0 HE22 GLN A 8 -3.103 -5.216 -1.238 1.00 22.13 H new ATOM 113 N GLY A 9 -1.018 -9.943 -4.687 1.00 44.02 N ATOM 114 CA GLY A 9 -1.380 -11.195 -4.049 1.00 13.45 C ATOM 115 C GLY A 9 -2.881 -11.376 -3.940 1.00 33.32 C ATOM 116 O GLY A 9 -3.395 -11.730 -2.878 1.00 62.41 O ATOM 0 H GLY A 9 -1.202 -9.904 -5.689 1.00 44.02 H new ATOM 0 HA2 GLY A 9 -0.957 -12.024 -4.616 1.00 13.45 H new ATOM 0 HA3 GLY A 9 -0.939 -11.233 -3.053 1.00 13.45 H new ATOM 120 N ILE A 10 -3.586 -11.132 -5.039 1.00 74.12 N ATOM 121 CA ILE A 10 -5.037 -11.270 -5.062 1.00 72.41 C ATOM 122 C ILE A 10 -5.468 -12.633 -4.530 1.00 0.02 C ATOM 123 O ILE A 10 -6.476 -12.749 -3.835 1.00 33.13 O ATOM 124 CB ILE A 10 -5.598 -11.087 -6.485 1.00 1.13 C ATOM 125 CG1 ILE A 10 -5.211 -9.713 -7.036 1.00 25.12 C ATOM 126 CG2 ILE A 10 -7.110 -11.256 -6.484 1.00 62.41 C ATOM 127 CD1 ILE A 10 -5.813 -8.560 -6.263 1.00 63.52 C ATOM 0 H ILE A 10 -3.176 -10.838 -5.925 1.00 74.12 H new ATOM 0 HA ILE A 10 -5.438 -10.487 -4.418 1.00 72.41 H new ATOM 0 HB ILE A 10 -5.167 -11.852 -7.131 1.00 1.13 H new ATOM 0 HG12 ILE A 10 -4.125 -9.619 -7.026 1.00 25.12 H new ATOM 0 HG13 ILE A 10 -5.527 -9.646 -8.077 1.00 25.12 H new ATOM 0 HG21 ILE A 10 -7.492 -11.124 -7.496 1.00 62.41 H new ATOM 0 HG22 ILE A 10 -7.364 -12.254 -6.128 1.00 62.41 H new ATOM 0 HG23 ILE A 10 -7.559 -10.511 -5.827 1.00 62.41 H new ATOM 0 HD11 ILE A 10 -5.496 -7.618 -6.710 1.00 63.52 H new ATOM 0 HD12 ILE A 10 -6.900 -8.629 -6.295 1.00 63.52 H new ATOM 0 HD13 ILE A 10 -5.477 -8.602 -5.227 1.00 63.52 H new ATOM 139 N GLY A 11 -4.695 -13.663 -4.860 1.00 44.02 N ATOM 140 CA GLY A 11 -5.011 -15.004 -4.406 1.00 34.33 C ATOM 141 C GLY A 11 -4.348 -16.074 -5.250 1.00 24.35 C ATOM 142 O GLY A 11 -3.954 -17.123 -4.738 1.00 11.53 O ATOM 0 H GLY A 11 -3.855 -13.592 -5.434 1.00 44.02 H new ATOM 0 HA2 GLY A 11 -4.695 -15.117 -3.369 1.00 34.33 H new ATOM 0 HA3 GLY A 11 -6.091 -15.146 -4.428 1.00 34.33 H new ATOM 146 N ARG A 12 -4.224 -15.811 -6.546 1.00 72.13 N ATOM 147 CA ARG A 12 -3.606 -16.761 -7.463 1.00 72.23 C ATOM 148 C ARG A 12 -2.986 -16.040 -8.657 1.00 34.31 C ATOM 149 O ARG A 12 -2.861 -16.608 -9.742 1.00 21.31 O ATOM 150 CB ARG A 12 -4.639 -17.779 -7.949 1.00 74.42 C ATOM 151 CG ARG A 12 -4.865 -18.928 -6.980 1.00 21.21 C ATOM 152 CD ARG A 12 -6.187 -18.784 -6.243 1.00 12.21 C ATOM 153 NE ARG A 12 -6.116 -19.312 -4.883 1.00 54.30 N ATOM 154 CZ ARG A 12 -7.181 -19.502 -4.112 1.00 74.44 C ATOM 155 NH1 ARG A 12 -8.393 -19.210 -4.566 1.00 23.54 N ATOM 156 NH2 ARG A 12 -7.036 -19.987 -2.886 1.00 1.34 N ATOM 0 H ARG A 12 -4.543 -14.948 -6.985 1.00 72.13 H new ATOM 0 HA ARG A 12 -2.815 -17.284 -6.926 1.00 72.23 H new ATOM 0 HB2 ARG A 12 -5.587 -17.268 -8.121 1.00 74.42 H new ATOM 0 HB3 ARG A 12 -4.315 -18.182 -8.908 1.00 74.42 H new ATOM 0 HG2 ARG A 12 -4.852 -19.872 -7.524 1.00 21.21 H new ATOM 0 HG3 ARG A 12 -4.048 -18.964 -6.260 1.00 21.21 H new ATOM 0 HD2 ARG A 12 -6.470 -17.732 -6.209 1.00 12.21 H new ATOM 0 HD3 ARG A 12 -6.968 -19.307 -6.795 1.00 12.21 H new ATOM 0 HE ARG A 12 -5.199 -19.548 -4.505 1.00 54.30 H new ATOM 0 HH11 ARG A 12 -8.509 -18.839 -5.509 1.00 23.54 H new ATOM 0 HH12 ARG A 12 -9.209 -19.357 -3.972 1.00 23.54 H new ATOM 0 HH21 ARG A 12 -6.106 -20.214 -2.534 1.00 1.34 H new ATOM 0 HH22 ARG A 12 -7.854 -20.132 -2.295 1.00 1.34 H new ATOM 170 N VAL A 13 -2.601 -14.785 -8.449 1.00 22.43 N ATOM 171 CA VAL A 13 -1.994 -13.987 -9.507 1.00 4.34 C ATOM 172 C VAL A 13 -0.793 -14.703 -10.116 1.00 12.45 C ATOM 173 O VAL A 13 -0.571 -14.646 -11.325 1.00 15.33 O ATOM 174 CB VAL A 13 -1.545 -12.610 -8.983 1.00 3.51 C ATOM 175 CG1 VAL A 13 -2.751 -11.748 -8.644 1.00 14.31 C ATOM 176 CG2 VAL A 13 -0.637 -12.770 -7.773 1.00 31.33 C ATOM 0 H VAL A 13 -2.699 -14.299 -7.557 1.00 22.43 H new ATOM 0 HA VAL A 13 -2.756 -13.846 -10.274 1.00 4.34 H new ATOM 0 HB VAL A 13 -0.980 -12.109 -9.769 1.00 3.51 H new ATOM 0 HG11 VAL A 13 -2.414 -10.779 -8.275 1.00 14.31 H new ATOM 0 HG12 VAL A 13 -3.359 -11.605 -9.538 1.00 14.31 H new ATOM 0 HG13 VAL A 13 -3.346 -12.241 -7.876 1.00 14.31 H new ATOM 0 HG21 VAL A 13 -0.330 -11.787 -7.416 1.00 31.33 H new ATOM 0 HG22 VAL A 13 -1.175 -13.292 -6.981 1.00 31.33 H new ATOM 0 HG23 VAL A 13 0.245 -13.346 -8.053 1.00 31.33 H new ATOM 186 N ALA A 14 -0.022 -15.377 -9.269 1.00 45.23 N ATOM 187 CA ALA A 14 1.155 -16.107 -9.724 1.00 44.52 C ATOM 188 C ALA A 14 0.769 -17.233 -10.676 1.00 33.50 C ATOM 189 O ALA A 14 1.154 -17.231 -11.845 1.00 61.23 O ATOM 190 CB ALA A 14 1.926 -16.659 -8.535 1.00 24.05 C ATOM 0 H ALA A 14 -0.191 -15.433 -8.265 1.00 45.23 H new ATOM 0 HA ALA A 14 1.795 -15.412 -10.267 1.00 44.52 H new ATOM 0 HB1 ALA A 14 2.802 -17.202 -8.890 1.00 24.05 H new ATOM 0 HB2 ALA A 14 2.243 -15.837 -7.894 1.00 24.05 H new ATOM 0 HB3 ALA A 14 1.286 -17.335 -7.968 1.00 24.05 H new ATOM 196 N TYR A 15 0.006 -18.195 -10.168 1.00 21.03 N ATOM 197 CA TYR A 15 -0.430 -19.330 -10.972 1.00 60.22 C ATOM 198 C TYR A 15 -1.174 -18.861 -12.219 1.00 1.23 C ATOM 199 O TYR A 15 -1.107 -19.496 -13.271 1.00 20.00 O ATOM 200 CB TYR A 15 -1.328 -20.253 -10.146 1.00 3.30 C ATOM 201 CG TYR A 15 -1.549 -21.608 -10.779 1.00 22.14 C ATOM 202 CD1 TYR A 15 -0.475 -22.423 -11.116 1.00 12.11 C ATOM 203 CD2 TYR A 15 -2.832 -22.074 -11.038 1.00 62.40 C ATOM 204 CE1 TYR A 15 -0.673 -23.662 -11.695 1.00 3.53 C ATOM 205 CE2 TYR A 15 -3.039 -23.312 -11.615 1.00 61.32 C ATOM 206 CZ TYR A 15 -1.956 -24.102 -11.942 1.00 52.12 C ATOM 207 OH TYR A 15 -2.157 -25.336 -12.517 1.00 51.23 O ATOM 0 H TYR A 15 -0.323 -18.211 -9.203 1.00 21.03 H new ATOM 0 HA TYR A 15 0.456 -19.882 -11.285 1.00 60.22 H new ATOM 0 HB2 TYR A 15 -0.885 -20.390 -9.160 1.00 3.30 H new ATOM 0 HB3 TYR A 15 -2.293 -19.769 -9.997 1.00 3.30 H new ATOM 0 HD1 TYR A 15 0.531 -22.082 -10.922 1.00 12.11 H new ATOM 0 HD2 TYR A 15 -3.682 -21.458 -10.784 1.00 62.40 H new ATOM 0 HE1 TYR A 15 0.173 -24.282 -11.953 1.00 3.53 H new ATOM 0 HE2 TYR A 15 -4.043 -23.660 -11.809 1.00 61.32 H new ATOM 0 HH TYR A 15 -3.118 -25.495 -12.622 1.00 51.23 H new ATOM 217 N TRP A 16 -1.882 -17.744 -12.091 1.00 63.34 N ATOM 218 CA TRP A 16 -2.638 -17.188 -13.207 1.00 75.03 C ATOM 219 C TRP A 16 -1.712 -16.806 -14.357 1.00 33.14 C ATOM 220 O TRP A 16 -1.860 -17.298 -15.476 1.00 10.25 O ATOM 221 CB TRP A 16 -3.436 -15.965 -12.750 1.00 64.14 C ATOM 222 CG TRP A 16 -4.891 -16.252 -12.534 1.00 3.44 C ATOM 223 CD1 TRP A 16 -5.585 -16.129 -11.364 1.00 24.22 C ATOM 224 CD2 TRP A 16 -5.829 -16.710 -13.513 1.00 21.31 C ATOM 225 NE1 TRP A 16 -6.898 -16.484 -11.557 1.00 21.31 N ATOM 226 CE2 TRP A 16 -7.074 -16.844 -12.867 1.00 4.21 C ATOM 227 CE3 TRP A 16 -5.740 -17.019 -14.873 1.00 25.22 C ATOM 228 CZ2 TRP A 16 -8.217 -17.274 -13.536 1.00 4.34 C ATOM 229 CZ3 TRP A 16 -6.875 -17.446 -15.535 1.00 22.10 C ATOM 230 CH2 TRP A 16 -8.100 -17.569 -14.867 1.00 32.54 C ATOM 0 H TRP A 16 -1.948 -17.206 -11.227 1.00 63.34 H new ATOM 0 HA TRP A 16 -3.329 -17.953 -13.562 1.00 75.03 H new ATOM 0 HB2 TRP A 16 -3.006 -15.585 -11.823 1.00 64.14 H new ATOM 0 HB3 TRP A 16 -3.335 -15.175 -13.495 1.00 64.14 H new ATOM 0 HD1 TRP A 16 -5.164 -15.801 -10.425 1.00 24.22 H new ATOM 0 HE1 TRP A 16 -7.624 -16.480 -10.841 1.00 21.31 H new ATOM 0 HE3 TRP A 16 -4.800 -16.926 -15.397 1.00 25.22 H new ATOM 0 HZ2 TRP A 16 -9.162 -17.371 -13.023 1.00 4.34 H new ATOM 0 HZ3 TRP A 16 -6.817 -17.689 -16.586 1.00 22.10 H new ATOM 0 HH2 TRP A 16 -8.970 -17.903 -15.413 1.00 32.54 H new ATOM 241 N VAL A 17 -0.757 -15.927 -14.074 1.00 4.43 N ATOM 242 CA VAL A 17 0.195 -15.480 -15.084 1.00 51.12 C ATOM 243 C VAL A 17 0.939 -16.660 -15.698 1.00 72.44 C ATOM 244 O VAL A 17 1.141 -16.717 -16.911 1.00 23.34 O ATOM 245 CB VAL A 17 1.219 -14.493 -14.493 1.00 42.04 C ATOM 246 CG1 VAL A 17 2.172 -14.002 -15.573 1.00 31.03 C ATOM 247 CG2 VAL A 17 0.509 -13.325 -13.826 1.00 1.11 C ATOM 0 H VAL A 17 -0.622 -15.510 -13.153 1.00 4.43 H new ATOM 0 HA VAL A 17 -0.381 -14.974 -15.859 1.00 51.12 H new ATOM 0 HB VAL A 17 1.804 -15.014 -13.735 1.00 42.04 H new ATOM 0 HG11 VAL A 17 2.888 -13.306 -15.137 1.00 31.03 H new ATOM 0 HG12 VAL A 17 2.705 -14.851 -16.001 1.00 31.03 H new ATOM 0 HG13 VAL A 17 1.606 -13.497 -16.356 1.00 31.03 H new ATOM 0 HG21 VAL A 17 1.248 -12.638 -13.414 1.00 1.11 H new ATOM 0 HG22 VAL A 17 -0.102 -12.803 -14.562 1.00 1.11 H new ATOM 0 HG23 VAL A 17 -0.128 -13.697 -13.023 1.00 1.11 H new ATOM 257 N GLY A 18 1.344 -17.603 -14.852 1.00 52.14 N ATOM 258 CA GLY A 18 2.061 -18.770 -15.330 1.00 72.55 C ATOM 259 C GLY A 18 1.281 -19.542 -16.377 1.00 12.24 C ATOM 260 O GLY A 18 1.864 -20.140 -17.281 1.00 33.31 O ATOM 0 H GLY A 18 1.188 -17.579 -13.844 1.00 52.14 H new ATOM 0 HA2 GLY A 18 3.017 -18.458 -15.750 1.00 72.55 H new ATOM 0 HA3 GLY A 18 2.282 -19.427 -14.489 1.00 72.55 H new ATOM 264 N LYS A 19 -0.042 -19.530 -16.254 1.00 32.13 N ATOM 265 CA LYS A 19 -0.905 -20.234 -17.195 1.00 42.23 C ATOM 266 C LYS A 19 -1.003 -19.475 -18.515 1.00 12.02 C ATOM 267 O LYS A 19 -1.000 -20.076 -19.589 1.00 12.32 O ATOM 268 CB LYS A 19 -2.301 -20.422 -16.597 1.00 41.34 C ATOM 269 CG LYS A 19 -2.590 -21.848 -16.164 1.00 21.35 C ATOM 270 CD LYS A 19 -2.639 -22.793 -17.352 1.00 75.52 C ATOM 271 CE LYS A 19 -1.581 -23.880 -17.245 1.00 21.33 C ATOM 272 NZ LYS A 19 -2.044 -25.026 -16.413 1.00 52.43 N ATOM 0 H LYS A 19 -0.540 -19.040 -15.511 1.00 32.13 H new ATOM 0 HA LYS A 19 -0.466 -21.212 -17.390 1.00 42.23 H new ATOM 0 HB2 LYS A 19 -2.411 -19.761 -15.737 1.00 41.34 H new ATOM 0 HB3 LYS A 19 -3.046 -20.116 -17.332 1.00 41.34 H new ATOM 0 HG2 LYS A 19 -1.822 -22.180 -15.466 1.00 21.35 H new ATOM 0 HG3 LYS A 19 -3.541 -21.882 -15.632 1.00 21.35 H new ATOM 0 HD2 LYS A 19 -3.627 -23.250 -17.414 1.00 75.52 H new ATOM 0 HD3 LYS A 19 -2.491 -22.229 -18.273 1.00 75.52 H new ATOM 0 HE2 LYS A 19 -1.324 -24.236 -18.243 1.00 21.33 H new ATOM 0 HE3 LYS A 19 -0.672 -23.461 -16.812 1.00 21.33 H new ATOM 0 HZ1 LYS A 19 -1.294 -25.745 -16.365 1.00 52.43 H new ATOM 0 HZ2 LYS A 19 -2.265 -24.691 -15.453 1.00 52.43 H new ATOM 0 HZ3 LYS A 19 -2.896 -25.442 -16.839 1.00 52.43 H new ATOM 286 N ALA A 20 -1.089 -18.152 -18.426 1.00 41.32 N ATOM 287 CA ALA A 20 -1.184 -17.311 -19.613 1.00 75.22 C ATOM 288 C ALA A 20 0.108 -17.354 -20.421 1.00 51.44 C ATOM 289 O ALA A 20 0.083 -17.337 -21.653 1.00 21.11 O ATOM 290 CB ALA A 20 -1.517 -15.879 -19.221 1.00 21.34 C ATOM 0 H ALA A 20 -1.095 -17.639 -17.544 1.00 41.32 H new ATOM 0 HA ALA A 20 -1.987 -17.700 -20.240 1.00 75.22 H new ATOM 0 HB1 ALA A 20 -1.585 -15.263 -20.118 1.00 21.34 H new ATOM 0 HB2 ALA A 20 -2.471 -15.859 -18.694 1.00 21.34 H new ATOM 0 HB3 ALA A 20 -0.734 -15.488 -18.571 1.00 21.34 H new ATOM 296 N LEU A 21 1.236 -17.408 -19.722 1.00 10.30 N ATOM 297 CA LEU A 21 2.540 -17.452 -20.375 1.00 13.10 C ATOM 298 C LEU A 21 2.652 -18.671 -21.285 1.00 22.25 C ATOM 299 O LEU A 21 3.410 -18.668 -22.253 1.00 44.13 O ATOM 300 CB LEU A 21 3.655 -17.477 -19.329 1.00 25.22 C ATOM 301 CG LEU A 21 4.070 -16.121 -18.757 1.00 30.13 C ATOM 302 CD1 LEU A 21 5.090 -16.301 -17.643 1.00 51.10 C ATOM 303 CD2 LEU A 21 4.628 -15.227 -19.854 1.00 61.24 C ATOM 0 H LEU A 21 1.274 -17.422 -18.703 1.00 10.30 H new ATOM 0 HA LEU A 21 2.644 -16.555 -20.986 1.00 13.10 H new ATOM 0 HB2 LEU A 21 3.338 -18.115 -18.504 1.00 25.22 H new ATOM 0 HB3 LEU A 21 4.533 -17.945 -19.774 1.00 25.22 H new ATOM 0 HG LEU A 21 3.186 -15.639 -18.338 1.00 30.13 H new ATOM 0 HD11 LEU A 21 5.374 -15.325 -17.248 1.00 51.10 H new ATOM 0 HD12 LEU A 21 4.655 -16.903 -16.845 1.00 51.10 H new ATOM 0 HD13 LEU A 21 5.973 -16.804 -18.036 1.00 51.10 H new ATOM 0 HD21 LEU A 21 4.918 -14.266 -19.428 1.00 61.24 H new ATOM 0 HD22 LEU A 21 5.500 -15.703 -20.303 1.00 61.24 H new ATOM 0 HD23 LEU A 21 3.867 -15.070 -20.618 1.00 61.24 H new ATOM 315 N GLY A 22 1.890 -19.713 -20.966 1.00 71.22 N ATOM 316 CA GLY A 22 1.917 -20.924 -21.766 1.00 22.15 C ATOM 317 C GLY A 22 0.529 -21.403 -22.140 1.00 53.13 C ATOM 318 O GLY A 22 0.291 -22.604 -22.262 1.00 11.30 O ATOM 0 H GLY A 22 1.255 -19.740 -20.168 1.00 71.22 H new ATOM 0 HA2 GLY A 22 2.492 -20.743 -22.674 1.00 22.15 H new ATOM 0 HA3 GLY A 22 2.432 -21.709 -21.213 1.00 22.15 H new ATOM 322 N ASN A 23 -0.391 -20.461 -22.322 1.00 73.03 N ATOM 323 CA ASN A 23 -1.765 -20.794 -22.683 1.00 44.41 C ATOM 324 C ASN A 23 -1.847 -21.267 -24.131 1.00 71.21 C ATOM 325 O ASN A 23 -0.826 -21.447 -24.796 1.00 51.23 O ATOM 326 CB ASN A 23 -2.676 -19.582 -22.479 1.00 4.55 C ATOM 327 CG ASN A 23 -3.913 -19.918 -21.669 1.00 22.21 C ATOM 328 OD1 ASN A 23 -5.038 -19.663 -22.099 1.00 21.41 O ATOM 329 ND2 ASN A 23 -3.709 -20.494 -20.490 1.00 14.24 N ATOM 0 H ASN A 23 -0.210 -19.462 -22.226 1.00 73.03 H new ATOM 0 HA ASN A 23 -2.099 -21.604 -22.035 1.00 44.41 H new ATOM 0 HB2 ASN A 23 -2.118 -18.793 -21.975 1.00 4.55 H new ATOM 0 HB3 ASN A 23 -2.977 -19.189 -23.450 1.00 4.55 H new ATOM 0 HD21 ASN A 23 -4.503 -20.744 -19.900 1.00 14.24 H new ATOM 0 HD22 ASN A 23 -2.758 -20.687 -20.174 1.00 14.24 H new ATOM 336 N LEU A 24 -3.069 -21.467 -24.613 1.00 64.35 N ATOM 337 CA LEU A 24 -3.286 -21.919 -25.983 1.00 64.44 C ATOM 338 C LEU A 24 -2.974 -20.807 -26.980 1.00 22.33 C ATOM 339 O LEU A 24 -2.305 -21.033 -27.988 1.00 74.34 O ATOM 340 CB LEU A 24 -4.730 -22.391 -26.163 1.00 43.31 C ATOM 341 CG LEU A 24 -5.022 -23.190 -27.433 1.00 63.24 C ATOM 342 CD1 LEU A 24 -5.891 -24.397 -27.117 1.00 14.15 C ATOM 343 CD2 LEU A 24 -5.691 -22.308 -28.477 1.00 44.31 C ATOM 0 H LEU A 24 -3.924 -21.323 -24.076 1.00 64.35 H new ATOM 0 HA LEU A 24 -2.611 -22.753 -26.175 1.00 64.44 H new ATOM 0 HB2 LEU A 24 -5.001 -23.003 -25.303 1.00 43.31 H new ATOM 0 HB3 LEU A 24 -5.381 -21.517 -26.150 1.00 43.31 H new ATOM 0 HG LEU A 24 -4.076 -23.546 -27.840 1.00 63.24 H new ATOM 0 HD11 LEU A 24 -6.088 -24.953 -28.033 1.00 14.15 H new ATOM 0 HD12 LEU A 24 -5.374 -25.041 -26.406 1.00 14.15 H new ATOM 0 HD13 LEU A 24 -6.834 -24.063 -26.685 1.00 14.15 H new ATOM 0 HD21 LEU A 24 -5.891 -22.894 -29.374 1.00 44.31 H new ATOM 0 HD22 LEU A 24 -6.629 -21.921 -28.079 1.00 44.31 H new ATOM 0 HD23 LEU A 24 -5.032 -21.476 -28.727 1.00 44.31 H new ATOM 355 N SER A 25 -3.461 -19.605 -26.689 1.00 21.34 N ATOM 356 CA SER A 25 -3.236 -18.458 -27.560 1.00 3.23 C ATOM 357 C SER A 25 -1.751 -18.292 -27.867 1.00 64.31 C ATOM 358 O SER A 25 -1.365 -18.054 -29.012 1.00 11.53 O ATOM 359 CB SER A 25 -3.779 -17.183 -26.910 1.00 61.53 C ATOM 360 OG SER A 25 -3.759 -17.283 -25.497 1.00 32.11 O ATOM 0 H SER A 25 -4.014 -19.400 -25.857 1.00 21.34 H new ATOM 0 HA SER A 25 -3.766 -18.635 -28.496 1.00 3.23 H new ATOM 0 HB2 SER A 25 -3.182 -16.327 -27.226 1.00 61.53 H new ATOM 0 HB3 SER A 25 -4.799 -17.003 -27.251 1.00 61.53 H new ATOM 0 HG SER A 25 -4.109 -16.456 -25.106 1.00 32.11 H new ATOM 366 N ASP A 26 -0.922 -18.421 -26.837 1.00 1.22 N ATOM 367 CA ASP A 26 0.522 -18.287 -26.995 1.00 54.22 C ATOM 368 C ASP A 26 1.044 -19.251 -28.056 1.00 13.11 C ATOM 369 O ASP A 26 1.855 -18.878 -28.904 1.00 13.14 O ATOM 370 CB ASP A 26 1.228 -18.543 -25.663 1.00 42.02 C ATOM 371 CG ASP A 26 0.579 -17.802 -24.511 1.00 53.42 C ATOM 372 OD1 ASP A 26 -0.527 -18.206 -24.093 1.00 5.02 O ATOM 373 OD2 ASP A 26 1.176 -16.818 -24.027 1.00 41.35 O ATOM 0 H ASP A 26 -1.225 -18.618 -25.883 1.00 1.22 H new ATOM 0 HA ASP A 26 0.735 -17.268 -27.320 1.00 54.22 H new ATOM 0 HB2 ASP A 26 1.223 -19.612 -25.452 1.00 42.02 H new ATOM 0 HB3 ASP A 26 2.272 -18.239 -25.744 1.00 42.02 H new ATOM 378 N VAL A 27 0.574 -20.493 -28.002 1.00 32.22 N ATOM 379 CA VAL A 27 0.993 -21.511 -28.958 1.00 20.34 C ATOM 380 C VAL A 27 0.577 -21.138 -30.376 1.00 44.11 C ATOM 381 O VAL A 27 1.266 -21.465 -31.342 1.00 35.22 O ATOM 382 CB VAL A 27 0.400 -22.889 -28.607 1.00 0.25 C ATOM 383 CG1 VAL A 27 0.976 -23.965 -29.514 1.00 73.22 C ATOM 384 CG2 VAL A 27 0.655 -23.221 -27.144 1.00 53.10 C ATOM 0 H VAL A 27 -0.097 -20.819 -27.306 1.00 32.22 H new ATOM 0 HA VAL A 27 2.080 -21.567 -28.904 1.00 20.34 H new ATOM 0 HB VAL A 27 -0.678 -22.853 -28.766 1.00 0.25 H new ATOM 0 HG11 VAL A 27 0.545 -24.931 -29.251 1.00 73.22 H new ATOM 0 HG12 VAL A 27 0.738 -23.732 -30.552 1.00 73.22 H new ATOM 0 HG13 VAL A 27 2.058 -24.004 -29.390 1.00 73.22 H new ATOM 0 HG21 VAL A 27 0.230 -24.198 -26.913 1.00 53.10 H new ATOM 0 HG22 VAL A 27 1.729 -23.239 -26.957 1.00 53.10 H new ATOM 0 HG23 VAL A 27 0.190 -22.464 -26.513 1.00 53.10 H new ATOM 394 N ASN A 28 -0.554 -20.450 -30.494 1.00 4.34 N ATOM 395 CA ASN A 28 -1.062 -20.031 -31.795 1.00 22.01 C ATOM 396 C ASN A 28 -0.060 -19.126 -32.505 1.00 4.12 C ATOM 397 O ASN A 28 0.245 -19.324 -33.681 1.00 2.05 O ATOM 398 CB ASN A 28 -2.398 -19.303 -31.634 1.00 31.43 C ATOM 399 CG ASN A 28 -3.535 -20.020 -32.337 1.00 1.33 C ATOM 400 OD1 ASN A 28 -4.625 -20.170 -31.784 1.00 42.01 O ATOM 401 ND2 ASN A 28 -3.285 -20.466 -33.562 1.00 61.11 N ATOM 0 H ASN A 28 -1.136 -20.171 -29.704 1.00 4.34 H new ATOM 0 HA ASN A 28 -1.213 -20.923 -32.402 1.00 22.01 H new ATOM 0 HB2 ASN A 28 -2.632 -19.209 -30.574 1.00 31.43 H new ATOM 0 HB3 ASN A 28 -2.308 -18.292 -32.032 1.00 31.43 H new ATOM 0 HD21 ASN A 28 -4.011 -20.956 -34.085 1.00 61.11 H new ATOM 0 HD22 ASN A 28 -2.367 -20.319 -33.981 1.00 61.11 H new ATOM 408 N GLN A 29 0.449 -18.134 -31.782 1.00 10.54 N ATOM 409 CA GLN A 29 1.417 -17.198 -32.343 1.00 33.24 C ATOM 410 C GLN A 29 2.734 -17.901 -32.657 1.00 15.42 C ATOM 411 O GLN A 29 3.325 -17.686 -33.714 1.00 64.42 O ATOM 412 CB GLN A 29 1.661 -16.041 -31.372 1.00 60.23 C ATOM 413 CG GLN A 29 0.807 -14.816 -31.659 1.00 22.54 C ATOM 414 CD GLN A 29 -0.675 -15.134 -31.696 1.00 63.14 C ATOM 415 OE1 GLN A 29 -1.401 -14.659 -32.570 1.00 11.44 O ATOM 416 NE2 GLN A 29 -1.132 -15.942 -30.747 1.00 24.11 N ATOM 0 H GLN A 29 0.208 -17.957 -30.807 1.00 10.54 H new ATOM 0 HA GLN A 29 1.007 -16.802 -33.272 1.00 33.24 H new ATOM 0 HB2 GLN A 29 1.463 -16.382 -30.356 1.00 60.23 H new ATOM 0 HB3 GLN A 29 2.713 -15.758 -31.414 1.00 60.23 H new ATOM 0 HG2 GLN A 29 0.994 -14.061 -30.896 1.00 22.54 H new ATOM 0 HG3 GLN A 29 1.106 -14.385 -32.614 1.00 22.54 H new ATOM 0 HE21 GLN A 29 -0.495 -16.313 -30.042 1.00 24.11 H new ATOM 0 HE22 GLN A 29 -2.121 -16.192 -30.723 1.00 24.11 H new ATOM 425 N ALA A 30 3.187 -18.740 -31.731 1.00 54.41 N ATOM 426 CA ALA A 30 4.432 -19.475 -31.910 1.00 45.43 C ATOM 427 C ALA A 30 4.338 -20.435 -33.091 1.00 44.22 C ATOM 428 O ALA A 30 5.314 -20.645 -33.812 1.00 52.41 O ATOM 429 CB ALA A 30 4.786 -20.232 -30.639 1.00 2.32 C ATOM 0 H ALA A 30 2.710 -18.927 -30.849 1.00 54.41 H new ATOM 0 HA ALA A 30 5.222 -18.755 -32.123 1.00 45.43 H new ATOM 0 HB1 ALA A 30 5.718 -20.777 -30.788 1.00 2.32 H new ATOM 0 HB2 ALA A 30 4.905 -19.527 -29.817 1.00 2.32 H new ATOM 0 HB3 ALA A 30 3.989 -20.936 -30.401 1.00 2.32 H new ATOM 435 N SER A 31 3.158 -21.016 -33.283 1.00 25.12 N ATOM 436 CA SER A 31 2.939 -21.958 -34.374 1.00 34.10 C ATOM 437 C SER A 31 3.203 -21.297 -35.724 1.00 32.45 C ATOM 438 O SER A 31 3.555 -21.965 -36.696 1.00 23.54 O ATOM 439 CB SER A 31 1.508 -22.498 -34.329 1.00 71.21 C ATOM 440 OG SER A 31 1.277 -23.420 -35.381 1.00 5.32 O ATOM 0 H SER A 31 2.339 -20.851 -32.697 1.00 25.12 H new ATOM 0 HA SER A 31 3.637 -22.786 -34.252 1.00 34.10 H new ATOM 0 HB2 SER A 31 1.329 -22.984 -33.370 1.00 71.21 H new ATOM 0 HB3 SER A 31 0.802 -21.671 -34.404 1.00 71.21 H new ATOM 0 HG SER A 31 0.356 -23.751 -35.329 1.00 5.32 H new ATOM 446 N ARG A 32 3.030 -19.981 -35.775 1.00 15.34 N ATOM 447 CA ARG A 32 3.248 -19.229 -37.004 1.00 54.53 C ATOM 448 C ARG A 32 4.738 -19.091 -37.301 1.00 21.34 C ATOM 449 O ARG A 32 5.168 -19.229 -38.446 1.00 43.32 O ATOM 450 CB ARG A 32 2.608 -17.843 -36.900 1.00 52.10 C ATOM 451 CG ARG A 32 3.070 -16.876 -37.978 1.00 32.01 C ATOM 452 CD ARG A 32 1.986 -15.866 -38.322 1.00 22.10 C ATOM 453 NE ARG A 32 2.475 -14.492 -38.248 1.00 2.04 N ATOM 454 CZ ARG A 32 1.863 -13.462 -38.820 1.00 54.23 C ATOM 455 NH1 ARG A 32 0.743 -13.649 -39.506 1.00 21.55 N ATOM 456 NH2 ARG A 32 2.369 -12.241 -38.708 1.00 4.32 N ATOM 0 H ARG A 32 2.739 -19.413 -34.979 1.00 15.34 H new ATOM 0 HA ARG A 32 2.781 -19.777 -37.822 1.00 54.53 H new ATOM 0 HB2 ARG A 32 1.525 -17.947 -36.958 1.00 52.10 H new ATOM 0 HB3 ARG A 32 2.836 -17.419 -35.922 1.00 52.10 H new ATOM 0 HG2 ARG A 32 3.963 -16.351 -37.639 1.00 32.01 H new ATOM 0 HG3 ARG A 32 3.347 -17.433 -38.873 1.00 32.01 H new ATOM 0 HD2 ARG A 32 1.612 -16.064 -39.326 1.00 22.10 H new ATOM 0 HD3 ARG A 32 1.146 -15.989 -37.639 1.00 22.10 H new ATOM 0 HE ARG A 32 3.334 -14.314 -37.728 1.00 2.04 H new ATOM 0 HH11 ARG A 32 0.350 -14.586 -39.595 1.00 21.55 H new ATOM 0 HH12 ARG A 32 0.275 -12.856 -39.944 1.00 21.55 H new ATOM 0 HH21 ARG A 32 3.230 -12.092 -38.182 1.00 4.32 H new ATOM 0 HH22 ARG A 32 1.897 -11.451 -39.148 1.00 4.32 H new ATOM 470 N ILE A 33 5.520 -18.819 -36.261 1.00 60.34 N ATOM 471 CA ILE A 33 6.962 -18.664 -36.411 1.00 34.24 C ATOM 472 C ILE A 33 7.645 -20.016 -36.583 1.00 61.33 C ATOM 473 O ILE A 33 8.732 -20.106 -37.153 1.00 12.51 O ATOM 474 CB ILE A 33 7.578 -17.941 -35.199 1.00 5.12 C ATOM 475 CG1 ILE A 33 6.923 -16.572 -35.006 1.00 51.25 C ATOM 476 CG2 ILE A 33 9.082 -17.794 -35.379 1.00 11.31 C ATOM 477 CD1 ILE A 33 6.288 -16.392 -33.645 1.00 51.24 C ATOM 0 H ILE A 33 5.180 -18.702 -35.307 1.00 60.34 H new ATOM 0 HA ILE A 33 7.124 -18.062 -37.305 1.00 34.24 H new ATOM 0 HB ILE A 33 7.395 -18.539 -34.306 1.00 5.12 H new ATOM 0 HG12 ILE A 33 7.673 -15.795 -35.153 1.00 51.25 H new ATOM 0 HG13 ILE A 33 6.163 -16.431 -35.774 1.00 51.25 H new ATOM 0 HG21 ILE A 33 9.503 -17.281 -34.514 1.00 11.31 H new ATOM 0 HG22 ILE A 33 9.535 -18.781 -35.472 1.00 11.31 H new ATOM 0 HG23 ILE A 33 9.286 -17.215 -36.279 1.00 11.31 H new ATOM 0 HD11 ILE A 33 5.843 -15.399 -33.579 1.00 51.24 H new ATOM 0 HD12 ILE A 33 5.514 -17.146 -33.502 1.00 51.24 H new ATOM 0 HD13 ILE A 33 7.048 -16.501 -32.872 1.00 51.24 H new ATOM 489 N ASN A 34 6.999 -21.067 -36.089 1.00 30.33 N ATOM 490 CA ASN A 34 7.544 -22.416 -36.189 1.00 71.34 C ATOM 491 C ASN A 34 7.449 -22.936 -37.621 1.00 1.22 C ATOM 492 O ASN A 34 8.431 -23.422 -38.182 1.00 21.33 O ATOM 493 CB ASN A 34 6.801 -23.361 -35.242 1.00 4.30 C ATOM 494 CG ASN A 34 7.036 -23.018 -33.783 1.00 72.33 C ATOM 495 OD1 ASN A 34 6.097 -22.963 -32.989 1.00 22.24 O ATOM 496 ND2 ASN A 34 8.293 -22.786 -33.425 1.00 2.00 N ATOM 0 H ASN A 34 6.097 -21.011 -35.615 1.00 30.33 H new ATOM 0 HA ASN A 34 8.595 -22.378 -35.903 1.00 71.34 H new ATOM 0 HB2 ASN A 34 5.733 -23.319 -35.455 1.00 4.30 H new ATOM 0 HB3 ASN A 34 7.123 -24.385 -35.428 1.00 4.30 H new ATOM 0 HD21 ASN A 34 8.512 -22.551 -32.457 1.00 2.00 H new ATOM 0 HD22 ASN A 34 9.039 -22.843 -34.118 1.00 2.00 H new ATOM 503 N ARG A 35 6.261 -22.828 -38.206 1.00 33.41 N ATOM 504 CA ARG A 35 6.037 -23.288 -39.571 1.00 41.34 C ATOM 505 C ARG A 35 6.893 -22.499 -40.557 1.00 45.45 C ATOM 506 O ARG A 35 7.289 -23.013 -41.604 1.00 21.34 O ATOM 507 CB ARG A 35 4.559 -23.153 -39.942 1.00 30.11 C ATOM 508 CG ARG A 35 4.052 -21.720 -39.914 1.00 61.51 C ATOM 509 CD ARG A 35 2.561 -21.651 -40.207 1.00 25.21 C ATOM 510 NE ARG A 35 1.757 -21.921 -39.018 1.00 60.44 N ATOM 511 CZ ARG A 35 0.432 -21.826 -38.990 1.00 64.02 C ATOM 512 NH1 ARG A 35 -0.233 -21.469 -40.080 1.00 72.30 N ATOM 513 NH2 ARG A 35 -0.229 -22.088 -37.870 1.00 72.33 N ATOM 0 H ARG A 35 5.439 -22.426 -37.756 1.00 33.41 H new ATOM 0 HA ARG A 35 6.324 -24.338 -39.625 1.00 41.34 H new ATOM 0 HB2 ARG A 35 4.405 -23.565 -40.939 1.00 30.11 H new ATOM 0 HB3 ARG A 35 3.964 -23.753 -39.254 1.00 30.11 H new ATOM 0 HG2 ARG A 35 4.253 -21.281 -38.937 1.00 61.51 H new ATOM 0 HG3 ARG A 35 4.596 -21.126 -40.648 1.00 61.51 H new ATOM 0 HD2 ARG A 35 2.313 -20.663 -40.596 1.00 25.21 H new ATOM 0 HD3 ARG A 35 2.311 -22.372 -40.985 1.00 25.21 H new ATOM 0 HE ARG A 35 2.239 -22.198 -38.163 1.00 60.44 H new ATOM 0 HH11 ARG A 35 0.273 -21.267 -40.942 1.00 72.30 H new ATOM 0 HH12 ARG A 35 -1.250 -21.397 -40.056 1.00 72.30 H new ATOM 0 HH21 ARG A 35 0.280 -22.363 -37.030 1.00 72.33 H new ATOM 0 HH22 ARG A 35 -1.246 -22.015 -37.849 1.00 72.33 H new ATOM 527 N LYS A 36 7.176 -21.246 -40.217 1.00 51.31 N ATOM 528 CA LYS A 36 7.986 -20.384 -41.071 1.00 33.44 C ATOM 529 C LYS A 36 9.445 -20.829 -41.064 1.00 11.52 C ATOM 530 O LYS A 36 10.079 -20.931 -42.114 1.00 54.25 O ATOM 531 CB LYS A 36 7.882 -18.930 -40.607 1.00 41.40 C ATOM 532 CG LYS A 36 6.820 -18.131 -41.342 1.00 72.14 C ATOM 533 CD LYS A 36 7.422 -16.942 -42.072 1.00 55.12 C ATOM 534 CE LYS A 36 7.925 -15.887 -41.099 1.00 22.31 C ATOM 535 NZ LYS A 36 8.316 -14.631 -41.796 1.00 0.31 N ATOM 0 H LYS A 36 6.856 -20.804 -39.355 1.00 51.31 H new ATOM 0 HA LYS A 36 7.606 -20.461 -42.090 1.00 33.44 H new ATOM 0 HB2 LYS A 36 7.663 -18.913 -39.539 1.00 41.40 H new ATOM 0 HB3 LYS A 36 8.848 -18.444 -40.742 1.00 41.40 H new ATOM 0 HG2 LYS A 36 6.307 -18.776 -42.056 1.00 72.14 H new ATOM 0 HG3 LYS A 36 6.070 -17.782 -40.632 1.00 72.14 H new ATOM 0 HD2 LYS A 36 8.245 -17.279 -42.702 1.00 55.12 H new ATOM 0 HD3 LYS A 36 6.674 -16.503 -42.732 1.00 55.12 H new ATOM 0 HE2 LYS A 36 7.148 -15.669 -40.366 1.00 22.31 H new ATOM 0 HE3 LYS A 36 8.781 -16.279 -40.549 1.00 22.31 H new ATOM 0 HZ1 LYS A 36 8.653 -13.937 -41.098 1.00 0.31 H new ATOM 0 HZ2 LYS A 36 9.075 -14.834 -42.477 1.00 0.31 H new ATOM 0 HZ3 LYS A 36 7.493 -14.243 -42.300 1.00 0.31 H new ATOM 549 N LYS A 37 9.973 -21.093 -39.873 1.00 54.24 N ATOM 550 CA LYS A 37 11.356 -21.529 -39.729 1.00 44.01 C ATOM 551 C LYS A 37 11.555 -22.917 -40.329 1.00 74.30 C ATOM 552 O LYS A 37 12.477 -23.140 -41.113 1.00 61.43 O ATOM 553 CB LYS A 37 11.759 -21.538 -38.253 1.00 12.44 C ATOM 554 CG LYS A 37 13.229 -21.843 -38.025 1.00 20.33 C ATOM 555 CD LYS A 37 13.553 -21.950 -36.544 1.00 44.30 C ATOM 556 CE LYS A 37 14.860 -21.247 -36.208 1.00 14.33 C ATOM 557 NZ LYS A 37 14.922 -20.849 -34.774 1.00 23.11 N ATOM 0 H LYS A 37 9.463 -21.012 -38.993 1.00 54.24 H new ATOM 0 HA LYS A 37 11.990 -20.825 -40.268 1.00 44.01 H new ATOM 0 HB2 LYS A 37 11.526 -20.567 -37.816 1.00 12.44 H new ATOM 0 HB3 LYS A 37 11.157 -22.278 -37.725 1.00 12.44 H new ATOM 0 HG2 LYS A 37 13.489 -22.777 -38.524 1.00 20.33 H new ATOM 0 HG3 LYS A 37 13.838 -21.060 -38.476 1.00 20.33 H new ATOM 0 HD2 LYS A 37 12.743 -21.513 -35.961 1.00 44.30 H new ATOM 0 HD3 LYS A 37 13.620 -23.000 -36.260 1.00 44.30 H new ATOM 0 HE2 LYS A 37 15.697 -21.906 -36.439 1.00 14.33 H new ATOM 0 HE3 LYS A 37 14.969 -20.362 -36.836 1.00 14.33 H new ATOM 0 HZ1 LYS A 37 15.827 -20.373 -34.585 1.00 23.11 H new ATOM 0 HZ2 LYS A 37 14.138 -20.200 -34.560 1.00 23.11 H new ATOM 0 HZ3 LYS A 37 14.844 -21.696 -34.175 1.00 23.11 H new ATOM 571 N LYS A 38 10.682 -23.848 -39.957 1.00 3.25 N ATOM 572 CA LYS A 38 10.759 -25.214 -40.459 1.00 60.35 C ATOM 573 C LYS A 38 10.183 -25.309 -41.869 1.00 14.45 C ATOM 574 O LYS A 38 10.163 -26.382 -42.471 1.00 71.24 O ATOM 575 CB LYS A 38 10.009 -26.166 -39.525 1.00 73.33 C ATOM 576 CG LYS A 38 10.666 -26.328 -38.166 1.00 1.04 C ATOM 577 CD LYS A 38 9.636 -26.542 -37.070 1.00 35.32 C ATOM 578 CE LYS A 38 10.207 -27.356 -35.919 1.00 11.02 C ATOM 579 NZ LYS A 38 9.449 -28.620 -35.703 1.00 42.31 N ATOM 0 H LYS A 38 9.912 -23.680 -39.309 1.00 3.25 H new ATOM 0 HA LYS A 38 11.810 -25.503 -40.494 1.00 60.35 H new ATOM 0 HB2 LYS A 38 8.992 -25.799 -39.386 1.00 73.33 H new ATOM 0 HB3 LYS A 38 9.933 -27.144 -40.001 1.00 73.33 H new ATOM 0 HG2 LYS A 38 11.352 -27.174 -38.191 1.00 1.04 H new ATOM 0 HG3 LYS A 38 11.260 -25.442 -37.940 1.00 1.04 H new ATOM 0 HD2 LYS A 38 9.292 -25.576 -36.699 1.00 35.32 H new ATOM 0 HD3 LYS A 38 8.766 -27.053 -37.482 1.00 35.32 H new ATOM 0 HE2 LYS A 38 11.252 -27.590 -36.123 1.00 11.02 H new ATOM 0 HE3 LYS A 38 10.186 -26.760 -35.007 1.00 11.02 H new ATOM 0 HZ1 LYS A 38 9.869 -29.146 -34.910 1.00 42.31 H new ATOM 0 HZ2 LYS A 38 8.457 -28.397 -35.483 1.00 42.31 H new ATOM 0 HZ3 LYS A 38 9.490 -29.201 -36.564 1.00 42.31 H new ATOM 593 N HIS A 39 9.715 -24.178 -42.389 1.00 23.11 N ATOM 594 CA HIS A 39 9.140 -24.133 -43.729 1.00 23.54 C ATOM 595 C HIS A 39 7.961 -25.094 -43.846 1.00 13.12 C ATOM 596 O HIS A 39 7.466 -25.609 -42.843 1.00 33.32 O ATOM 597 CB HIS A 39 10.201 -24.480 -44.774 1.00 22.34 C ATOM 598 CG HIS A 39 9.673 -24.513 -46.175 1.00 24.42 C ATOM 599 ND1 HIS A 39 9.694 -25.646 -46.960 1.00 64.44 N ATOM 600 CD2 HIS A 39 9.106 -23.544 -46.930 1.00 61.13 C ATOM 601 CE1 HIS A 39 9.165 -25.372 -48.139 1.00 75.21 C ATOM 602 NE2 HIS A 39 8.799 -24.103 -48.146 1.00 40.05 N ATOM 0 H HIS A 39 9.723 -23.281 -41.903 1.00 23.11 H new ATOM 0 HA HIS A 39 8.780 -23.120 -43.910 1.00 23.54 H new ATOM 0 HB2 HIS A 39 11.009 -23.750 -44.716 1.00 22.34 H new ATOM 0 HB3 HIS A 39 10.632 -25.452 -44.534 1.00 22.34 H new ATOM 0 HD2 HIS A 39 8.928 -22.521 -46.632 1.00 61.13 H new ATOM 0 HE1 HIS A 39 9.051 -26.067 -48.958 1.00 75.21 H new ATOM 0 HE2 HIS A 39 8.360 -23.617 -48.928 1.00 40.05 H new TER 610 HIS A 39