USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 1 ARG N :NH3+ 140:sc= 0.0641 (180deg=-0.15) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0736 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.245 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.63 K(o=-1.6,f=-1.1) USER MOD Single : A 9 ASN : amide:sc= 0.22 K(o=0.22,f=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -54:sc= 0.771 USER MOD Single : A 16 HIS : no HD1:sc= -0.695 X(o=-0.7,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.944 1.031 -0.790 1.00 20.53 N ATOM 2 CA ARG A 1 2.003 0.089 -1.902 1.00 4.35 C ATOM 3 C ARG A 1 3.205 -0.840 -1.763 1.00 63.42 C ATOM 4 O ARG A 1 4.197 -0.497 -1.120 1.00 43.13 O ATOM 5 CB ARG A 1 2.078 0.842 -3.231 1.00 53.03 C ATOM 6 CG ARG A 1 3.165 1.904 -3.270 1.00 72.53 C ATOM 7 CD ARG A 1 3.777 2.023 -4.657 1.00 52.33 C ATOM 8 NE ARG A 1 2.916 2.768 -5.573 1.00 23.32 N ATOM 9 CZ ARG A 1 2.825 4.093 -5.582 1.00 34.15 C ATOM 10 NH1 ARG A 1 3.537 4.816 -4.729 1.00 24.45 N ATOM 11 NH2 ARG A 1 2.019 4.698 -6.445 1.00 61.22 N ATOM 0 H1 ARG A 1 1.661 1.967 -1.143 1.00 20.53 H new ATOM 0 H2 ARG A 1 1.249 0.700 -0.091 1.00 20.53 H new ATOM 0 H3 ARG A 1 2.880 1.098 -0.342 1.00 20.53 H new ATOM 0 HA ARG A 1 1.095 -0.514 -1.884 1.00 4.35 H new ATOM 0 HB2 ARG A 1 2.252 0.127 -4.035 1.00 53.03 H new ATOM 0 HB3 ARG A 1 1.115 1.313 -3.427 1.00 53.03 H new ATOM 0 HG2 ARG A 1 2.747 2.865 -2.972 1.00 72.53 H new ATOM 0 HG3 ARG A 1 3.943 1.657 -2.548 1.00 72.53 H new ATOM 0 HD2 ARG A 1 4.745 2.519 -4.585 1.00 52.33 H new ATOM 0 HD3 ARG A 1 3.959 1.027 -5.060 1.00 52.33 H new ATOM 0 HE ARG A 1 2.354 2.242 -6.242 1.00 23.32 H new ATOM 0 HH11 ARG A 1 4.157 4.355 -4.063 1.00 24.45 H new ATOM 0 HH12 ARG A 1 3.465 5.833 -4.739 1.00 24.45 H new ATOM 0 HH21 ARG A 1 1.469 4.145 -7.102 1.00 61.22 H new ATOM 0 HH22 ARG A 1 1.950 5.716 -6.451 1.00 61.22 H new ATOM 25 N TRP A 2 3.108 -2.018 -2.370 1.00 5.22 N ATOM 26 CA TRP A 2 4.188 -2.997 -2.314 1.00 33.43 C ATOM 27 C TRP A 2 5.098 -2.875 -3.531 1.00 1.45 C ATOM 28 O TRP A 2 4.775 -3.368 -4.611 1.00 50.31 O ATOM 29 CB TRP A 2 3.615 -4.413 -2.230 1.00 62.33 C ATOM 30 CG TRP A 2 4.241 -5.245 -1.152 1.00 4.30 C ATOM 31 CD1 TRP A 2 5.576 -5.429 -0.930 1.00 63.34 C ATOM 32 CD2 TRP A 2 3.557 -6.005 -0.150 1.00 64.21 C ATOM 33 NE1 TRP A 2 5.763 -6.259 0.149 1.00 43.11 N ATOM 34 CE2 TRP A 2 4.541 -6.625 0.646 1.00 75.22 C ATOM 35 CE3 TRP A 2 2.211 -6.221 0.153 1.00 34.24 C ATOM 36 CZ2 TRP A 2 4.217 -7.446 1.723 1.00 61.12 C ATOM 37 CZ3 TRP A 2 1.891 -7.037 1.222 1.00 2.55 C ATOM 38 CH2 TRP A 2 2.891 -7.640 1.997 1.00 34.22 C ATOM 0 H TRP A 2 2.294 -2.318 -2.906 1.00 5.22 H new ATOM 0 HA TRP A 2 4.780 -2.798 -1.421 1.00 33.43 H new ATOM 0 HB2 TRP A 2 2.541 -4.353 -2.055 1.00 62.33 H new ATOM 0 HB3 TRP A 2 3.754 -4.911 -3.190 1.00 62.33 H new ATOM 0 HD1 TRP A 2 6.368 -4.987 -1.516 1.00 63.34 H new ATOM 0 HE1 TRP A 2 6.666 -6.555 0.520 1.00 43.11 H new ATOM 0 HE3 TRP A 2 1.434 -5.759 -0.437 1.00 34.24 H new ATOM 0 HZ2 TRP A 2 4.986 -7.913 2.321 1.00 61.12 H new ATOM 0 HZ3 TRP A 2 0.853 -7.213 1.464 1.00 2.55 H new ATOM 0 HH2 TRP A 2 2.609 -8.271 2.827 1.00 34.22 H new ATOM 49 N SER A 3 6.237 -2.214 -3.348 1.00 22.50 N ATOM 50 CA SER A 3 7.193 -2.024 -4.433 1.00 32.31 C ATOM 51 C SER A 3 8.225 -3.148 -4.451 1.00 75.03 C ATOM 52 O SER A 3 9.294 -3.033 -3.851 1.00 73.53 O ATOM 53 CB SER A 3 7.896 -0.673 -4.290 1.00 61.13 C ATOM 54 OG SER A 3 7.757 -0.162 -2.976 1.00 52.11 O ATOM 0 H SER A 3 6.520 -1.801 -2.459 1.00 22.50 H new ATOM 0 HA SER A 3 6.645 -2.043 -5.375 1.00 32.31 H new ATOM 0 HB2 SER A 3 8.953 -0.783 -4.531 1.00 61.13 H new ATOM 0 HB3 SER A 3 7.478 0.035 -5.005 1.00 61.13 H new ATOM 0 HG SER A 3 8.216 0.701 -2.910 1.00 52.11 H new ATOM 60 N ILE A 4 7.896 -4.233 -5.144 1.00 33.20 N ATOM 61 CA ILE A 4 8.793 -5.377 -5.242 1.00 23.40 C ATOM 62 C ILE A 4 9.197 -5.637 -6.689 1.00 45.33 C ATOM 63 O ILE A 4 8.501 -6.337 -7.425 1.00 12.02 O ATOM 64 CB ILE A 4 8.147 -6.651 -4.665 1.00 41.12 C ATOM 65 CG1 ILE A 4 6.736 -6.833 -5.228 1.00 41.12 C ATOM 66 CG2 ILE A 4 8.113 -6.586 -3.146 1.00 14.34 C ATOM 67 CD1 ILE A 4 5.663 -6.168 -4.395 1.00 74.40 C ATOM 0 H ILE A 4 7.015 -4.343 -5.646 1.00 33.20 H new ATOM 0 HA ILE A 4 9.680 -5.132 -4.658 1.00 23.40 H new ATOM 0 HB ILE A 4 8.749 -7.511 -4.959 1.00 41.12 H new ATOM 0 HG12 ILE A 4 6.702 -6.428 -6.240 1.00 41.12 H new ATOM 0 HG13 ILE A 4 6.518 -7.898 -5.303 1.00 41.12 H new ATOM 0 HG21 ILE A 4 7.654 -7.493 -2.753 1.00 14.34 H new ATOM 0 HG22 ILE A 4 9.130 -6.499 -2.763 1.00 14.34 H new ATOM 0 HG23 ILE A 4 7.531 -5.719 -2.832 1.00 14.34 H new ATOM 0 HD11 ILE A 4 4.689 -6.338 -4.853 1.00 74.40 H new ATOM 0 HD12 ILE A 4 5.669 -6.589 -3.390 1.00 74.40 H new ATOM 0 HD13 ILE A 4 5.856 -5.097 -4.341 1.00 74.40 H new ATOM 79 N THR A 5 10.330 -5.069 -7.093 1.00 12.43 N ATOM 80 CA THR A 5 10.828 -5.238 -8.452 1.00 21.33 C ATOM 81 C THR A 5 10.940 -6.714 -8.816 1.00 23.31 C ATOM 82 O THR A 5 10.111 -7.248 -9.554 1.00 2.12 O ATOM 83 CB THR A 5 12.204 -4.570 -8.633 1.00 22.50 C ATOM 84 OG1 THR A 5 12.963 -5.273 -9.624 1.00 10.23 O ATOM 85 CG2 THR A 5 12.972 -4.549 -7.320 1.00 42.50 C ATOM 0 H THR A 5 10.920 -4.488 -6.497 1.00 12.43 H new ATOM 0 HA THR A 5 10.109 -4.757 -9.115 1.00 21.33 H new ATOM 0 HB THR A 5 12.045 -3.542 -8.959 1.00 22.50 H new ATOM 0 HG1 THR A 5 13.836 -4.841 -9.735 1.00 10.23 H new ATOM 0 HG21 THR A 5 13.940 -4.073 -7.473 1.00 42.50 H new ATOM 0 HG22 THR A 5 12.405 -3.989 -6.576 1.00 42.50 H new ATOM 0 HG23 THR A 5 13.121 -5.570 -6.969 1.00 42.50 H new ATOM 93 N THR A 6 11.971 -7.371 -8.293 1.00 62.43 N ATOM 94 CA THR A 6 12.192 -8.786 -8.564 1.00 22.32 C ATOM 95 C THR A 6 11.984 -9.625 -7.308 1.00 61.22 C ATOM 96 O THR A 6 11.582 -10.786 -7.386 1.00 31.50 O ATOM 97 CB THR A 6 13.611 -9.040 -9.107 1.00 41.53 C ATOM 98 OG1 THR A 6 13.611 -8.954 -10.537 1.00 34.53 O ATOM 99 CG2 THR A 6 14.120 -10.407 -8.676 1.00 11.43 C ATOM 0 H THR A 6 12.666 -6.945 -7.679 1.00 62.43 H new ATOM 0 HA THR A 6 11.464 -9.080 -9.320 1.00 22.32 H new ATOM 0 HB THR A 6 14.274 -8.278 -8.697 1.00 41.53 H new ATOM 0 HG1 THR A 6 14.517 -9.115 -10.874 1.00 34.53 H new ATOM 0 HG21 THR A 6 15.124 -10.563 -9.072 1.00 11.43 H new ATOM 0 HG22 THR A 6 14.147 -10.459 -7.588 1.00 11.43 H new ATOM 0 HG23 THR A 6 13.455 -11.181 -9.059 1.00 11.43 H new ATOM 107 N ILE A 7 12.260 -9.030 -6.152 1.00 75.35 N ATOM 108 CA ILE A 7 12.100 -9.723 -4.880 1.00 63.31 C ATOM 109 C ILE A 7 10.717 -10.354 -4.767 1.00 74.11 C ATOM 110 O ILE A 7 10.511 -11.291 -3.995 1.00 14.13 O ATOM 111 CB ILE A 7 12.317 -8.771 -3.689 1.00 53.13 C ATOM 112 CG1 ILE A 7 12.856 -9.542 -2.483 1.00 1.01 C ATOM 113 CG2 ILE A 7 11.018 -8.063 -3.335 1.00 13.24 C ATOM 114 CD1 ILE A 7 13.538 -8.662 -1.459 1.00 2.10 C ATOM 0 H ILE A 7 12.595 -8.070 -6.071 1.00 75.35 H new ATOM 0 HA ILE A 7 12.857 -10.507 -4.851 1.00 63.31 H new ATOM 0 HB ILE A 7 13.053 -8.019 -3.973 1.00 53.13 H new ATOM 0 HG12 ILE A 7 12.033 -10.073 -2.004 1.00 1.01 H new ATOM 0 HG13 ILE A 7 13.562 -10.296 -2.830 1.00 1.01 H new ATOM 0 HG21 ILE A 7 11.187 -7.394 -2.492 1.00 13.24 H new ATOM 0 HG22 ILE A 7 10.673 -7.486 -4.193 1.00 13.24 H new ATOM 0 HG23 ILE A 7 10.263 -8.801 -3.067 1.00 13.24 H new ATOM 0 HD11 ILE A 7 13.895 -9.276 -0.632 1.00 2.10 H new ATOM 0 HD12 ILE A 7 14.382 -8.151 -1.923 1.00 2.10 H new ATOM 0 HD13 ILE A 7 12.829 -7.924 -1.083 1.00 2.10 H new ATOM 126 N HIS A 8 9.771 -9.836 -5.544 1.00 15.53 N ATOM 127 CA HIS A 8 8.406 -10.350 -5.533 1.00 14.31 C ATOM 128 C HIS A 8 8.398 -11.873 -5.613 1.00 23.33 C ATOM 129 O HIS A 8 7.477 -12.525 -5.123 1.00 62.53 O ATOM 130 CB HIS A 8 7.608 -9.763 -6.698 1.00 12.44 C ATOM 131 CG HIS A 8 6.134 -10.014 -6.602 1.00 25.53 C ATOM 132 ND1 HIS A 8 5.246 -9.674 -7.600 1.00 22.30 N ATOM 133 CD2 HIS A 8 5.395 -10.579 -5.618 1.00 50.53 C ATOM 134 CE1 HIS A 8 4.024 -10.017 -7.234 1.00 51.41 C ATOM 135 NE2 HIS A 8 4.087 -10.568 -6.035 1.00 53.15 N ATOM 0 H HIS A 8 9.925 -9.061 -6.189 1.00 15.53 H new ATOM 0 HA HIS A 8 7.939 -10.050 -4.595 1.00 14.31 H new ATOM 0 HB2 HIS A 8 7.783 -8.688 -6.742 1.00 12.44 H new ATOM 0 HB3 HIS A 8 7.980 -10.185 -7.632 1.00 12.44 H new ATOM 0 HD2 HIS A 8 5.765 -10.966 -4.680 1.00 50.53 H new ATOM 0 HE1 HIS A 8 3.126 -9.872 -7.816 1.00 51.41 H new ATOM 0 HE2 HIS A 8 3.293 -10.927 -5.505 1.00 53.15 H new ATOM 143 N ASN A 9 9.431 -12.434 -6.234 1.00 4.54 N ATOM 144 CA ASN A 9 9.543 -13.880 -6.379 1.00 31.44 C ATOM 145 C ASN A 9 9.781 -14.546 -5.027 1.00 11.15 C ATOM 146 O ASN A 9 9.131 -15.536 -4.686 1.00 42.52 O ATOM 147 CB ASN A 9 10.681 -14.231 -7.340 1.00 34.34 C ATOM 148 CG ASN A 9 10.281 -14.068 -8.793 1.00 53.53 C ATOM 149 OD1 ASN A 9 9.098 -14.110 -9.132 1.00 31.22 O ATOM 150 ND2 ASN A 9 11.268 -13.879 -9.661 1.00 24.22 N ATOM 0 H ASN A 9 10.203 -11.908 -6.645 1.00 4.54 H new ATOM 0 HA ASN A 9 8.604 -14.252 -6.787 1.00 31.44 H new ATOM 0 HB2 ASN A 9 11.540 -13.595 -7.129 1.00 34.34 H new ATOM 0 HB3 ASN A 9 10.996 -15.260 -7.166 1.00 34.34 H new ATOM 0 HD21 ASN A 9 11.060 -13.762 -10.653 1.00 24.22 H new ATOM 0 HD22 ASN A 9 12.234 -13.851 -9.336 1.00 24.22 H new ATOM 157 N LEU A 10 10.716 -13.996 -4.259 1.00 74.12 N ATOM 158 CA LEU A 10 11.040 -14.535 -2.943 1.00 72.41 C ATOM 159 C LEU A 10 9.897 -14.299 -1.961 1.00 74.12 C ATOM 160 O LEU A 10 9.867 -14.878 -0.875 1.00 63.42 O ATOM 161 CB LEU A 10 12.324 -13.897 -2.411 1.00 63.50 C ATOM 162 CG LEU A 10 12.625 -14.129 -0.930 1.00 22.41 C ATOM 163 CD1 LEU A 10 12.744 -15.617 -0.636 1.00 4.31 C ATOM 164 CD2 LEU A 10 13.897 -13.400 -0.524 1.00 5.14 C ATOM 0 H LEU A 10 11.263 -13.177 -4.525 1.00 74.12 H new ATOM 0 HA LEU A 10 11.191 -15.610 -3.045 1.00 72.41 H new ATOM 0 HB2 LEU A 10 13.163 -14.275 -2.995 1.00 63.50 H new ATOM 0 HB3 LEU A 10 12.272 -12.823 -2.587 1.00 63.50 H new ATOM 0 HG LEU A 10 11.798 -13.729 -0.344 1.00 22.41 H new ATOM 0 HD11 LEU A 10 12.958 -15.763 0.423 1.00 4.31 H new ATOM 0 HD12 LEU A 10 11.807 -16.114 -0.888 1.00 4.31 H new ATOM 0 HD13 LEU A 10 13.552 -16.042 -1.232 1.00 4.31 H new ATOM 0 HD21 LEU A 10 14.096 -13.576 0.533 1.00 5.14 H new ATOM 0 HD22 LEU A 10 14.733 -13.770 -1.117 1.00 5.14 H new ATOM 0 HD23 LEU A 10 13.774 -12.331 -0.697 1.00 5.14 H new ATOM 176 N PHE A 11 8.955 -13.446 -2.351 1.00 43.12 N ATOM 177 CA PHE A 11 7.809 -13.134 -1.506 1.00 53.20 C ATOM 178 C PHE A 11 6.583 -13.937 -1.934 1.00 4.45 C ATOM 179 O PHE A 11 5.862 -14.481 -1.097 1.00 41.14 O ATOM 180 CB PHE A 11 7.498 -11.637 -1.565 1.00 15.15 C ATOM 181 CG PHE A 11 8.300 -10.819 -0.593 1.00 71.40 C ATOM 182 CD1 PHE A 11 9.570 -10.375 -0.925 1.00 14.44 C ATOM 183 CD2 PHE A 11 7.784 -10.495 0.651 1.00 24.25 C ATOM 184 CE1 PHE A 11 10.310 -9.623 -0.032 1.00 42.01 C ATOM 185 CE2 PHE A 11 8.520 -9.743 1.548 1.00 22.41 C ATOM 186 CZ PHE A 11 9.785 -9.306 1.205 1.00 15.12 C ATOM 0 H PHE A 11 8.963 -12.959 -3.247 1.00 43.12 H new ATOM 0 HA PHE A 11 8.060 -13.406 -0.481 1.00 53.20 H new ATOM 0 HB2 PHE A 11 7.687 -11.274 -2.575 1.00 15.15 H new ATOM 0 HB3 PHE A 11 6.437 -11.486 -1.366 1.00 15.15 H new ATOM 0 HD1 PHE A 11 9.986 -10.619 -1.891 1.00 14.44 H new ATOM 0 HD2 PHE A 11 6.795 -10.834 0.923 1.00 24.25 H new ATOM 0 HE1 PHE A 11 11.299 -9.283 -0.302 1.00 42.01 H new ATOM 0 HE2 PHE A 11 8.107 -9.498 2.515 1.00 22.41 H new ATOM 0 HZ PHE A 11 10.362 -8.718 1.903 1.00 15.12 H new ATOM 196 N ARG A 12 6.355 -14.005 -3.241 1.00 12.31 N ATOM 197 CA ARG A 12 5.216 -14.739 -3.780 1.00 44.32 C ATOM 198 C ARG A 12 5.086 -16.106 -3.115 1.00 3.33 C ATOM 199 O ARG A 12 3.992 -16.663 -3.024 1.00 1.42 O ATOM 200 CB ARG A 12 5.362 -14.908 -5.294 1.00 24.24 C ATOM 201 CG ARG A 12 6.169 -16.133 -5.694 1.00 54.23 C ATOM 202 CD ARG A 12 6.728 -15.995 -7.102 1.00 21.34 C ATOM 203 NE ARG A 12 6.041 -16.866 -8.051 1.00 54.15 N ATOM 204 CZ ARG A 12 6.051 -16.673 -9.366 1.00 13.23 C ATOM 205 NH1 ARG A 12 6.710 -15.645 -9.883 1.00 73.10 N ATOM 206 NH2 ARG A 12 5.401 -17.509 -10.165 1.00 40.14 N ATOM 0 H ARG A 12 6.943 -13.561 -3.946 1.00 12.31 H new ATOM 0 HA ARG A 12 4.313 -14.165 -3.570 1.00 44.32 H new ATOM 0 HB2 ARG A 12 4.370 -14.975 -5.741 1.00 24.24 H new ATOM 0 HB3 ARG A 12 5.839 -14.019 -5.706 1.00 24.24 H new ATOM 0 HG2 ARG A 12 6.987 -16.277 -4.989 1.00 54.23 H new ATOM 0 HG3 ARG A 12 5.539 -17.020 -5.637 1.00 54.23 H new ATOM 0 HD2 ARG A 12 6.636 -14.959 -7.429 1.00 21.34 H new ATOM 0 HD3 ARG A 12 7.791 -16.234 -7.095 1.00 21.34 H new ATOM 0 HE ARG A 12 5.525 -17.666 -7.685 1.00 54.15 H new ATOM 0 HH11 ARG A 12 7.211 -15.000 -9.271 1.00 73.10 H new ATOM 0 HH12 ARG A 12 6.716 -15.499 -10.892 1.00 73.10 H new ATOM 0 HH21 ARG A 12 4.893 -18.301 -9.770 1.00 40.14 H new ATOM 0 HH22 ARG A 12 5.409 -17.360 -11.174 1.00 40.14 H new ATOM 220 N LYS A 13 6.210 -16.642 -2.651 1.00 3.50 N ATOM 221 CA LYS A 13 6.224 -17.943 -1.993 1.00 54.40 C ATOM 222 C LYS A 13 6.336 -17.786 -0.480 1.00 1.01 C ATOM 223 O LYS A 13 5.680 -18.501 0.279 1.00 42.00 O ATOM 224 CB LYS A 13 7.385 -18.790 -2.516 1.00 44.05 C ATOM 225 CG LYS A 13 7.091 -20.280 -2.538 1.00 15.24 C ATOM 226 CD LYS A 13 8.368 -21.102 -2.502 1.00 41.33 C ATOM 227 CE LYS A 13 8.311 -22.262 -3.484 1.00 23.44 C ATOM 228 NZ LYS A 13 9.474 -23.180 -3.325 1.00 54.13 N ATOM 0 H LYS A 13 7.124 -16.195 -2.719 1.00 3.50 H new ATOM 0 HA LYS A 13 5.284 -18.447 -2.220 1.00 54.40 H new ATOM 0 HB2 LYS A 13 7.636 -18.463 -3.525 1.00 44.05 H new ATOM 0 HB3 LYS A 13 8.263 -18.611 -1.895 1.00 44.05 H new ATOM 0 HG2 LYS A 13 6.465 -20.541 -1.684 1.00 15.24 H new ATOM 0 HG3 LYS A 13 6.524 -20.526 -3.436 1.00 15.24 H new ATOM 0 HD2 LYS A 13 9.219 -20.464 -2.739 1.00 41.33 H new ATOM 0 HD3 LYS A 13 8.528 -21.485 -1.494 1.00 41.33 H new ATOM 0 HE2 LYS A 13 7.386 -22.819 -3.335 1.00 23.44 H new ATOM 0 HE3 LYS A 13 8.290 -21.875 -4.503 1.00 23.44 H new ATOM 0 HZ1 LYS A 13 9.399 -23.957 -4.012 1.00 54.13 H new ATOM 0 HZ2 LYS A 13 10.356 -22.655 -3.492 1.00 54.13 H new ATOM 0 HZ3 LYS A 13 9.480 -23.569 -2.361 1.00 54.13 H new ATOM 242 N LEU A 14 7.170 -16.846 -0.047 1.00 75.44 N ATOM 243 CA LEU A 14 7.367 -16.595 1.376 1.00 54.41 C ATOM 244 C LEU A 14 6.092 -16.052 2.015 1.00 70.44 C ATOM 245 O LEU A 14 5.606 -16.589 3.011 1.00 5.02 O ATOM 246 CB LEU A 14 8.516 -15.607 1.585 1.00 55.41 C ATOM 247 CG LEU A 14 8.562 -14.909 2.945 1.00 51.02 C ATOM 248 CD1 LEU A 14 8.241 -15.892 4.060 1.00 4.12 C ATOM 249 CD2 LEU A 14 9.924 -14.270 3.170 1.00 3.41 C ATOM 0 H LEU A 14 7.720 -16.246 -0.661 1.00 75.44 H new ATOM 0 HA LEU A 14 7.617 -17.541 1.856 1.00 54.41 H new ATOM 0 HB2 LEU A 14 9.457 -16.138 1.440 1.00 55.41 H new ATOM 0 HB3 LEU A 14 8.458 -14.844 0.809 1.00 55.41 H new ATOM 0 HG LEU A 14 7.808 -14.122 2.954 1.00 51.02 H new ATOM 0 HD11 LEU A 14 8.278 -15.378 5.020 1.00 4.12 H new ATOM 0 HD12 LEU A 14 7.243 -16.303 3.907 1.00 4.12 H new ATOM 0 HD13 LEU A 14 8.971 -16.701 4.053 1.00 4.12 H new ATOM 0 HD21 LEU A 14 9.939 -13.778 4.142 1.00 3.41 H new ATOM 0 HD22 LEU A 14 10.696 -15.039 3.141 1.00 3.41 H new ATOM 0 HD23 LEU A 14 10.115 -13.535 2.388 1.00 3.41 H new ATOM 261 N THR A 15 5.552 -14.986 1.433 1.00 2.31 N ATOM 262 CA THR A 15 4.333 -14.371 1.944 1.00 25.22 C ATOM 263 C THR A 15 3.104 -14.893 1.208 1.00 5.43 C ATOM 264 O THR A 15 2.058 -14.243 1.188 1.00 23.24 O ATOM 265 CB THR A 15 4.382 -12.837 1.816 1.00 13.15 C ATOM 266 OG1 THR A 15 3.195 -12.261 2.375 1.00 62.35 O ATOM 267 CG2 THR A 15 4.518 -12.419 0.360 1.00 35.11 C ATOM 0 H THR A 15 5.940 -14.530 0.607 1.00 2.31 H new ATOM 0 HA THR A 15 4.262 -14.638 2.998 1.00 25.22 H new ATOM 0 HB THR A 15 5.253 -12.476 2.363 1.00 13.15 H new ATOM 0 HG1 THR A 15 2.407 -12.666 1.957 1.00 62.35 H new ATOM 0 HG21 THR A 15 4.550 -11.331 0.295 1.00 35.11 H new ATOM 0 HG22 THR A 15 5.437 -12.835 -0.054 1.00 35.11 H new ATOM 0 HG23 THR A 15 3.664 -12.791 -0.207 1.00 35.11 H new ATOM 275 N HIS A 16 3.237 -16.069 0.604 1.00 31.33 N ATOM 276 CA HIS A 16 2.135 -16.679 -0.132 1.00 44.13 C ATOM 277 C HIS A 16 0.871 -16.723 0.720 1.00 74.03 C ATOM 278 O HIS A 16 -0.242 -16.773 0.195 1.00 63.05 O ATOM 279 CB HIS A 16 2.513 -18.091 -0.579 1.00 72.53 C ATOM 280 CG HIS A 16 2.604 -19.072 0.549 1.00 72.41 C ATOM 281 ND1 HIS A 16 2.125 -20.363 0.465 1.00 55.42 N ATOM 282 CD2 HIS A 16 3.124 -18.946 1.792 1.00 63.20 C ATOM 283 CE1 HIS A 16 2.345 -20.987 1.608 1.00 73.11 C ATOM 284 NE2 HIS A 16 2.951 -20.150 2.430 1.00 13.32 N ATOM 0 H HIS A 16 4.096 -16.619 0.609 1.00 31.33 H new ATOM 0 HA HIS A 16 1.936 -16.068 -1.013 1.00 44.13 H new ATOM 0 HB2 HIS A 16 1.775 -18.445 -1.299 1.00 72.53 H new ATOM 0 HB3 HIS A 16 3.472 -18.055 -1.097 1.00 72.53 H new ATOM 0 HD2 HIS A 16 3.589 -18.063 2.205 1.00 63.20 H new ATOM 0 HE1 HIS A 16 2.075 -22.008 1.832 1.00 73.11 H new ATOM 0 HE2 HIS A 16 3.243 -20.363 3.384 1.00 13.32 H new ATOM 292 N ARG A 17 1.049 -16.705 2.037 1.00 41.04 N ATOM 293 CA ARG A 17 -0.078 -16.745 2.961 1.00 64.01 C ATOM 294 C ARG A 17 -0.925 -15.482 2.840 1.00 10.22 C ATOM 295 O ARG A 17 -2.123 -15.495 3.127 1.00 60.13 O ATOM 296 CB ARG A 17 0.420 -16.903 4.399 1.00 42.52 C ATOM 297 CG ARG A 17 1.076 -18.246 4.673 1.00 74.33 C ATOM 298 CD ARG A 17 2.523 -18.082 5.110 1.00 15.44 C ATOM 299 NE ARG A 17 2.640 -17.269 6.318 1.00 51.40 N ATOM 300 CZ ARG A 17 2.426 -17.737 7.543 1.00 41.34 C ATOM 301 NH1 ARG A 17 2.086 -19.006 7.721 1.00 42.21 N ATOM 302 NH2 ARG A 17 2.553 -16.935 8.592 1.00 12.22 N ATOM 0 H ARG A 17 1.963 -16.663 2.488 1.00 41.04 H new ATOM 0 HA ARG A 17 -0.698 -17.603 2.702 1.00 64.01 H new ATOM 0 HB2 ARG A 17 1.134 -16.109 4.616 1.00 42.52 H new ATOM 0 HB3 ARG A 17 -0.420 -16.773 5.082 1.00 42.52 H new ATOM 0 HG2 ARG A 17 0.519 -18.773 5.448 1.00 74.33 H new ATOM 0 HG3 ARG A 17 1.034 -18.862 3.775 1.00 74.33 H new ATOM 0 HD2 ARG A 17 2.961 -19.064 5.290 1.00 15.44 H new ATOM 0 HD3 ARG A 17 3.095 -17.620 4.305 1.00 15.44 H new ATOM 0 HE ARG A 17 2.900 -16.288 6.215 1.00 51.40 H new ATOM 0 HH11 ARG A 17 1.988 -19.625 6.917 1.00 42.21 H new ATOM 0 HH12 ARG A 17 1.922 -19.363 8.662 1.00 42.21 H new ATOM 0 HH21 ARG A 17 2.815 -15.958 8.458 1.00 12.22 H new ATOM 0 HH22 ARG A 17 2.389 -17.295 9.532 1.00 12.22 H new ATOM 316 N LEU A 18 -0.296 -14.392 2.415 1.00 4.01 N ATOM 317 CA LEU A 18 -0.991 -13.119 2.257 1.00 72.53 C ATOM 318 C LEU A 18 -1.109 -12.743 0.783 1.00 2.13 C ATOM 319 O LEU A 18 -2.156 -12.279 0.332 1.00 10.51 O ATOM 320 CB LEU A 18 -0.257 -12.016 3.020 1.00 44.22 C ATOM 321 CG LEU A 18 -0.445 -10.594 2.490 1.00 43.12 C ATOM 322 CD1 LEU A 18 -1.916 -10.210 2.503 1.00 52.24 C ATOM 323 CD2 LEU A 18 0.373 -9.607 3.310 1.00 42.45 C ATOM 0 H LEU A 18 0.695 -14.364 2.173 1.00 4.01 H new ATOM 0 HA LEU A 18 -1.995 -13.228 2.667 1.00 72.53 H new ATOM 0 HB2 LEU A 18 -0.584 -12.041 4.059 1.00 44.22 H new ATOM 0 HB3 LEU A 18 0.808 -12.246 3.016 1.00 44.22 H new ATOM 0 HG LEU A 18 -0.091 -10.561 1.460 1.00 43.12 H new ATOM 0 HD11 LEU A 18 -2.030 -9.195 2.123 1.00 52.24 H new ATOM 0 HD12 LEU A 18 -2.478 -10.899 1.872 1.00 52.24 H new ATOM 0 HD13 LEU A 18 -2.296 -10.260 3.523 1.00 52.24 H new ATOM 0 HD21 LEU A 18 0.227 -8.600 2.919 1.00 42.45 H new ATOM 0 HD22 LEU A 18 0.050 -9.642 4.350 1.00 42.45 H new ATOM 0 HD23 LEU A 18 1.429 -9.871 3.249 1.00 42.45 H new ATOM 335 N PHE A 19 -0.028 -12.948 0.037 1.00 34.24 N ATOM 336 CA PHE A 19 -0.011 -12.632 -1.386 1.00 4.50 C ATOM 337 C PHE A 19 -0.372 -13.857 -2.220 1.00 53.24 C ATOM 338 O PHE A 19 0.096 -14.013 -3.348 1.00 71.32 O ATOM 339 CB PHE A 19 1.368 -12.110 -1.797 1.00 12.42 C ATOM 340 CG PHE A 19 1.344 -10.704 -2.325 1.00 14.45 C ATOM 341 CD1 PHE A 19 0.421 -10.326 -3.287 1.00 33.44 C ATOM 342 CD2 PHE A 19 2.244 -9.759 -1.859 1.00 22.22 C ATOM 343 CE1 PHE A 19 0.395 -9.033 -3.774 1.00 65.21 C ATOM 344 CE2 PHE A 19 2.223 -8.465 -2.342 1.00 45.41 C ATOM 345 CZ PHE A 19 1.299 -8.101 -3.302 1.00 32.52 C ATOM 0 H PHE A 19 0.847 -13.331 0.395 1.00 34.24 H new ATOM 0 HA PHE A 19 -0.756 -11.857 -1.570 1.00 4.50 H new ATOM 0 HB2 PHE A 19 2.036 -12.155 -0.937 1.00 12.42 H new ATOM 0 HB3 PHE A 19 1.785 -12.769 -2.559 1.00 12.42 H new ATOM 0 HD1 PHE A 19 -0.287 -11.051 -3.661 1.00 33.44 H new ATOM 0 HD2 PHE A 19 2.970 -10.037 -1.110 1.00 22.22 H new ATOM 0 HE1 PHE A 19 -0.331 -8.751 -4.522 1.00 65.21 H new ATOM 0 HE2 PHE A 19 2.929 -7.738 -1.969 1.00 45.41 H new ATOM 0 HZ PHE A 19 1.283 -7.090 -3.683 1.00 32.52 H new ATOM 355 N ARG A 20 -1.208 -14.723 -1.657 1.00 71.10 N ATOM 356 CA ARG A 20 -1.632 -15.935 -2.347 1.00 63.42 C ATOM 357 C ARG A 20 -2.146 -15.613 -3.747 1.00 44.42 C ATOM 358 O ARG A 20 -2.017 -16.420 -4.668 1.00 1.22 O ATOM 359 CB ARG A 20 -2.720 -16.651 -1.545 1.00 54.40 C ATOM 360 CG ARG A 20 -4.080 -15.975 -1.626 1.00 25.10 C ATOM 361 CD ARG A 20 -4.947 -16.324 -0.427 1.00 13.11 C ATOM 362 NE ARG A 20 -6.272 -16.792 -0.827 1.00 44.41 N ATOM 363 CZ ARG A 20 -7.206 -17.179 0.034 1.00 3.23 C ATOM 364 NH1 ARG A 20 -6.962 -17.154 1.337 1.00 2.23 N ATOM 365 NH2 ARG A 20 -8.387 -17.592 -0.407 1.00 41.31 N ATOM 0 H ARG A 20 -1.605 -14.608 -0.725 1.00 71.10 H new ATOM 0 HA ARG A 20 -0.767 -16.591 -2.439 1.00 63.42 H new ATOM 0 HB2 ARG A 20 -2.811 -17.676 -1.906 1.00 54.40 H new ATOM 0 HB3 ARG A 20 -2.413 -16.707 -0.501 1.00 54.40 H new ATOM 0 HG2 ARG A 20 -3.948 -14.894 -1.679 1.00 25.10 H new ATOM 0 HG3 ARG A 20 -4.585 -16.280 -2.543 1.00 25.10 H new ATOM 0 HD2 ARG A 20 -4.454 -17.095 0.165 1.00 13.11 H new ATOM 0 HD3 ARG A 20 -5.050 -15.448 0.213 1.00 13.11 H new ATOM 0 HE ARG A 20 -6.492 -16.823 -1.823 1.00 44.41 H new ATOM 0 HH11 ARG A 20 -6.055 -16.837 1.680 1.00 2.23 H new ATOM 0 HH12 ARG A 20 -7.681 -17.452 1.996 1.00 2.23 H new ATOM 0 HH21 ARG A 20 -8.579 -17.613 -1.409 1.00 41.31 H new ATOM 0 HH22 ARG A 20 -9.103 -17.889 0.256 1.00 41.31 H new ATOM 379 N ARG A 21 -2.728 -14.428 -3.899 1.00 53.15 N ATOM 380 CA ARG A 21 -3.263 -13.999 -5.186 1.00 71.22 C ATOM 381 C ARG A 21 -2.152 -13.886 -6.226 1.00 73.12 C ATOM 382 O ARG A 21 -2.400 -13.520 -7.375 1.00 64.55 O ATOM 383 CB ARG A 21 -3.980 -12.656 -5.042 1.00 55.34 C ATOM 384 CG ARG A 21 -5.468 -12.724 -5.345 1.00 34.40 C ATOM 385 CD ARG A 21 -6.270 -13.111 -4.112 1.00 73.01 C ATOM 386 NE ARG A 21 -7.581 -12.468 -4.088 1.00 75.22 N ATOM 387 CZ ARG A 21 -8.488 -12.683 -3.142 1.00 32.15 C ATOM 388 NH1 ARG A 21 -8.227 -13.519 -2.146 1.00 70.55 N ATOM 389 NH2 ARG A 21 -9.659 -12.060 -3.189 1.00 21.42 N ATOM 0 H ARG A 21 -2.841 -13.748 -3.147 1.00 53.15 H new ATOM 0 HA ARG A 21 -3.977 -14.750 -5.523 1.00 71.22 H new ATOM 0 HB2 ARG A 21 -3.841 -12.287 -4.026 1.00 55.34 H new ATOM 0 HB3 ARG A 21 -3.514 -11.932 -5.710 1.00 55.34 H new ATOM 0 HG2 ARG A 21 -5.810 -11.757 -5.714 1.00 34.40 H new ATOM 0 HG3 ARG A 21 -5.646 -13.449 -6.139 1.00 34.40 H new ATOM 0 HD2 ARG A 21 -6.397 -14.193 -4.087 1.00 73.01 H new ATOM 0 HD3 ARG A 21 -5.714 -12.834 -3.216 1.00 73.01 H new ATOM 0 HE ARG A 21 -7.813 -11.818 -4.839 1.00 75.22 H new ATOM 0 HH11 ARG A 21 -7.328 -13.999 -2.105 1.00 70.55 H new ATOM 0 HH12 ARG A 21 -8.925 -13.682 -1.421 1.00 70.55 H new ATOM 0 HH21 ARG A 21 -9.863 -11.415 -3.952 1.00 21.42 H new ATOM 0 HH22 ARG A 21 -10.355 -12.226 -2.462 1.00 21.42 H new TER 403 ARG A 21