USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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+ -147:sc= 0 (180deg=-0.0277) USER MOD Single : A 3 GLN : amide:sc= -0.0445 K(o=-0.045,f=-1.8!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0751 K(o=-0.075,f=-0.81) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0639 X(o=-0.064,f=-0.0015) USER MOD Single : A 22 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-5.1!) USER MOD Single : A 26 ASN : amide:sc= -0.395 X(o=-0.39,f=-0.28) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.867 0.990 -4.975 1.00 4.31 N ATOM 2 CA ARG A 1 1.953 1.428 -3.927 1.00 71.21 C ATOM 3 C ARG A 1 0.559 0.846 -4.144 1.00 51.35 C ATOM 4 O ARG A 1 -0.200 1.325 -4.988 1.00 34.53 O ATOM 5 CB ARG A 1 1.880 2.955 -3.890 1.00 12.34 C ATOM 6 CG ARG A 1 3.096 3.608 -3.254 1.00 23.15 C ATOM 7 CD ARG A 1 3.141 5.101 -3.540 1.00 21.34 C ATOM 8 NE ARG A 1 4.089 5.426 -4.602 1.00 3.23 N ATOM 9 CZ ARG A 1 4.442 6.667 -4.917 1.00 2.53 C ATOM 10 NH1 ARG A 1 3.929 7.695 -4.254 1.00 75.33 N ATOM 11 NH2 ARG A 1 5.311 6.883 -5.896 1.00 42.10 N ATOM 0 H1 ARG A 1 3.824 0.889 -4.581 1.00 4.31 H new ATOM 0 H2 ARG A 1 2.550 0.074 -5.352 1.00 4.31 H new ATOM 0 H3 ARG A 1 2.880 1.694 -5.741 1.00 4.31 H new ATOM 0 HA ARG A 1 2.334 1.067 -2.972 1.00 71.21 H new ATOM 0 HB2 ARG A 1 1.768 3.330 -4.907 1.00 12.34 H new ATOM 0 HB3 ARG A 1 0.988 3.254 -3.340 1.00 12.34 H new ATOM 0 HG2 ARG A 1 3.077 3.443 -2.177 1.00 23.15 H new ATOM 0 HG3 ARG A 1 4.003 3.137 -3.632 1.00 23.15 H new ATOM 0 HD2 ARG A 1 2.147 5.446 -3.824 1.00 21.34 H new ATOM 0 HD3 ARG A 1 3.417 5.636 -2.631 1.00 21.34 H new ATOM 0 HE ARG A 1 4.503 4.658 -5.131 1.00 3.23 H new ATOM 0 HH11 ARG A 1 3.261 7.534 -3.500 1.00 75.33 H new ATOM 0 HH12 ARG A 1 4.202 8.647 -4.498 1.00 75.33 H new ATOM 0 HH21 ARG A 1 5.709 6.095 -6.408 1.00 42.10 H new ATOM 0 HH22 ARG A 1 5.581 7.837 -6.137 1.00 42.10 H new ATOM 25 N CYS A 2 0.229 -0.188 -3.379 1.00 21.42 N ATOM 26 CA CYS A 2 -1.072 -0.837 -3.487 1.00 52.52 C ATOM 27 C CYS A 2 -2.052 -0.263 -2.468 1.00 13.20 C ATOM 28 O CYS A 2 -2.061 -0.667 -1.306 1.00 4.55 O ATOM 29 CB CYS A 2 -0.932 -2.346 -3.282 1.00 70.25 C ATOM 30 SG CYS A 2 0.198 -3.155 -4.461 1.00 2.55 S ATOM 0 H CYS A 2 0.846 -0.595 -2.676 1.00 21.42 H new ATOM 0 HA CYS A 2 -1.462 -0.648 -4.487 1.00 52.52 H new ATOM 0 HB2 CYS A 2 -0.577 -2.533 -2.268 1.00 70.25 H new ATOM 0 HB3 CYS A 2 -1.917 -2.806 -3.365 1.00 70.25 H new ATOM 35 N GLN A 3 -2.876 0.680 -2.913 1.00 52.34 N ATOM 36 CA GLN A 3 -3.860 1.310 -2.040 1.00 63.50 C ATOM 37 C GLN A 3 -5.165 1.567 -2.786 1.00 62.31 C ATOM 38 O GLN A 3 -6.248 1.266 -2.284 1.00 51.10 O ATOM 39 CB GLN A 3 -3.310 2.623 -1.481 1.00 54.45 C ATOM 40 CG GLN A 3 -1.990 2.466 -0.745 1.00 0.42 C ATOM 41 CD GLN A 3 -1.678 3.648 0.152 1.00 12.04 C ATOM 42 OE1 GLN A 3 -2.569 4.415 0.521 1.00 63.43 O ATOM 43 NE2 GLN A 3 -0.408 3.802 0.510 1.00 75.44 N ATOM 0 H GLN A 3 -2.882 1.025 -3.873 1.00 52.34 H new ATOM 0 HA GLN A 3 -4.064 0.629 -1.214 1.00 63.50 H new ATOM 0 HB2 GLN A 3 -3.178 3.330 -2.300 1.00 54.45 H new ATOM 0 HB3 GLN A 3 -4.045 3.056 -0.803 1.00 54.45 H new ATOM 0 HG2 GLN A 3 -2.019 1.557 -0.145 1.00 0.42 H new ATOM 0 HG3 GLN A 3 -1.186 2.343 -1.471 1.00 0.42 H new ATOM 0 HE21 GLN A 3 0.298 3.143 0.181 1.00 75.44 H new ATOM 0 HE22 GLN A 3 -0.139 4.579 1.113 1.00 75.44 H new ATOM 52 N TYR A 4 -5.054 2.124 -3.987 1.00 10.45 N ATOM 53 CA TYR A 4 -6.226 2.425 -4.801 1.00 24.32 C ATOM 54 C TYR A 4 -5.852 2.524 -6.277 1.00 13.22 C ATOM 55 O TYR A 4 -5.103 3.412 -6.681 1.00 1.21 O ATOM 56 CB TYR A 4 -6.873 3.731 -4.338 1.00 33.10 C ATOM 57 CG TYR A 4 -8.169 4.049 -5.049 1.00 14.15 C ATOM 58 CD1 TYR A 4 -9.157 3.084 -5.200 1.00 31.24 C ATOM 59 CD2 TYR A 4 -8.407 5.316 -5.568 1.00 24.10 C ATOM 60 CE1 TYR A 4 -10.342 3.370 -5.849 1.00 14.12 C ATOM 61 CE2 TYR A 4 -9.590 5.612 -6.217 1.00 64.44 C ATOM 62 CZ TYR A 4 -10.554 4.635 -6.356 1.00 10.33 C ATOM 63 OH TYR A 4 -11.734 4.925 -7.002 1.00 30.12 O ATOM 0 H TYR A 4 -4.165 2.376 -4.418 1.00 10.45 H new ATOM 0 HA TYR A 4 -6.941 1.611 -4.679 1.00 24.32 H new ATOM 0 HB2 TYR A 4 -7.061 3.674 -3.266 1.00 33.10 H new ATOM 0 HB3 TYR A 4 -6.171 4.550 -4.495 1.00 33.10 H new ATOM 0 HD1 TYR A 4 -8.995 2.093 -4.803 1.00 31.24 H new ATOM 0 HD2 TYR A 4 -7.654 6.083 -5.462 1.00 24.10 H new ATOM 0 HE1 TYR A 4 -11.099 2.607 -5.959 1.00 14.12 H new ATOM 0 HE2 TYR A 4 -9.759 6.602 -6.613 1.00 64.44 H new ATOM 0 HH TYR A 4 -11.724 5.859 -7.297 1.00 30.12 H new ATOM 73 N GLY A 5 -6.382 1.605 -7.078 1.00 33.21 N ATOM 74 CA GLY A 5 -6.095 1.606 -8.500 1.00 63.34 C ATOM 75 C GLY A 5 -5.228 0.434 -8.917 1.00 75.25 C ATOM 76 O GLY A 5 -4.580 0.474 -9.963 1.00 72.12 O ATOM 0 H GLY A 5 -7.005 0.860 -6.767 1.00 33.21 H new ATOM 0 HA2 GLY A 5 -7.032 1.577 -9.057 1.00 63.34 H new ATOM 0 HA3 GLY A 5 -5.595 2.537 -8.766 1.00 63.34 H new ATOM 80 N TRP A 6 -5.216 -0.611 -8.098 1.00 62.21 N ATOM 81 CA TRP A 6 -4.421 -1.799 -8.387 1.00 64.32 C ATOM 82 C TRP A 6 -5.071 -3.046 -7.798 1.00 71.25 C ATOM 83 O TRP A 6 -4.895 -3.350 -6.619 1.00 11.10 O ATOM 84 CB TRP A 6 -3.004 -1.638 -7.833 1.00 13.44 C ATOM 85 CG TRP A 6 -2.297 -0.423 -8.354 1.00 15.03 C ATOM 86 CD1 TRP A 6 -2.025 0.725 -7.666 1.00 22.23 C ATOM 87 CD2 TRP A 6 -1.776 -0.236 -9.674 1.00 4.54 C ATOM 88 NE1 TRP A 6 -1.365 1.615 -8.479 1.00 22.45 N ATOM 89 CE2 TRP A 6 -1.199 1.049 -9.715 1.00 41.10 C ATOM 90 CE3 TRP A 6 -1.737 -1.028 -10.824 1.00 32.22 C ATOM 91 CZ2 TRP A 6 -0.594 1.556 -10.862 1.00 2.42 C ATOM 92 CZ3 TRP A 6 -1.137 -0.523 -11.961 1.00 65.22 C ATOM 93 CH2 TRP A 6 -0.571 0.759 -11.973 1.00 63.34 C ATOM 0 H TRP A 6 -5.747 -0.660 -7.229 1.00 62.21 H new ATOM 0 HA TRP A 6 -4.369 -1.916 -9.470 1.00 64.32 H new ATOM 0 HB2 TRP A 6 -3.051 -1.584 -6.745 1.00 13.44 H new ATOM 0 HB3 TRP A 6 -2.421 -2.524 -8.083 1.00 13.44 H new ATOM 0 HD1 TRP A 6 -2.290 0.907 -6.635 1.00 22.23 H new ATOM 0 HE1 TRP A 6 -1.050 2.546 -8.206 1.00 22.45 H new ATOM 0 HE3 TRP A 6 -2.169 -2.018 -10.824 1.00 32.22 H new ATOM 0 HZ2 TRP A 6 -0.158 2.544 -10.874 1.00 2.42 H new ATOM 0 HZ3 TRP A 6 -1.103 -1.126 -12.856 1.00 65.22 H new ATOM 0 HH2 TRP A 6 -0.108 1.125 -12.877 1.00 63.34 H new ATOM 104 N GLN A 7 -5.822 -3.764 -8.627 1.00 72.23 N ATOM 105 CA GLN A 7 -6.499 -4.978 -8.187 1.00 22.33 C ATOM 106 C GLN A 7 -6.180 -6.146 -9.114 1.00 75.23 C ATOM 107 O GLN A 7 -5.313 -6.045 -9.981 1.00 20.22 O ATOM 108 CB GLN A 7 -8.011 -4.753 -8.131 1.00 62.21 C ATOM 109 CG GLN A 7 -8.660 -4.643 -9.501 1.00 73.31 C ATOM 110 CD GLN A 7 -10.165 -4.477 -9.422 1.00 71.30 C ATOM 111 OE1 GLN A 7 -10.702 -4.057 -8.397 1.00 2.14 O ATOM 112 NE2 GLN A 7 -10.855 -4.807 -10.507 1.00 72.34 N ATOM 0 H GLN A 7 -5.977 -3.526 -9.607 1.00 72.23 H new ATOM 0 HA GLN A 7 -6.139 -5.223 -7.188 1.00 22.33 H new ATOM 0 HB2 GLN A 7 -8.472 -5.575 -7.584 1.00 62.21 H new ATOM 0 HB3 GLN A 7 -8.214 -3.842 -7.568 1.00 62.21 H new ATOM 0 HG2 GLN A 7 -8.232 -3.794 -10.034 1.00 73.31 H new ATOM 0 HG3 GLN A 7 -8.427 -5.535 -10.082 1.00 73.31 H new ATOM 0 HE21 GLN A 7 -10.369 -5.151 -11.335 1.00 72.34 H new ATOM 0 HE22 GLN A 7 -11.871 -4.716 -10.512 1.00 72.34 H new ATOM 121 N GLY A 8 -6.889 -7.256 -8.926 1.00 3.32 N ATOM 122 CA GLY A 8 -6.666 -8.427 -9.753 1.00 33.21 C ATOM 123 C GLY A 8 -5.868 -9.499 -9.038 1.00 1.25 C ATOM 124 O GLY A 8 -6.167 -9.847 -7.894 1.00 64.24 O ATOM 0 H GLY A 8 -7.613 -7.364 -8.216 1.00 3.32 H new ATOM 0 HA2 GLY A 8 -7.627 -8.839 -10.061 1.00 33.21 H new ATOM 0 HA3 GLY A 8 -6.140 -8.132 -10.661 1.00 33.21 H new ATOM 128 N LEU A 9 -4.851 -10.025 -9.711 1.00 4.32 N ATOM 129 CA LEU A 9 -4.007 -11.065 -9.133 1.00 22.11 C ATOM 130 C LEU A 9 -3.366 -10.587 -7.834 1.00 65.11 C ATOM 131 O LEU A 9 -3.529 -11.208 -6.784 1.00 34.23 O ATOM 132 CB LEU A 9 -2.922 -11.481 -10.128 1.00 41.50 C ATOM 133 CG LEU A 9 -2.790 -12.981 -10.390 1.00 33.33 C ATOM 134 CD1 LEU A 9 -3.904 -13.463 -11.306 1.00 53.02 C ATOM 135 CD2 LEU A 9 -1.429 -13.301 -10.989 1.00 45.20 C ATOM 0 H LEU A 9 -4.591 -9.749 -10.658 1.00 4.32 H new ATOM 0 HA LEU A 9 -4.636 -11.927 -8.910 1.00 22.11 H new ATOM 0 HB2 LEU A 9 -3.118 -10.983 -11.077 1.00 41.50 H new ATOM 0 HB3 LEU A 9 -1.963 -11.110 -9.765 1.00 41.50 H new ATOM 0 HG LEU A 9 -2.878 -13.505 -9.438 1.00 33.33 H new ATOM 0 HD11 LEU A 9 -3.794 -14.533 -11.481 1.00 53.02 H new ATOM 0 HD12 LEU A 9 -4.869 -13.270 -10.838 1.00 53.02 H new ATOM 0 HD13 LEU A 9 -3.849 -12.932 -12.256 1.00 53.02 H new ATOM 0 HD21 LEU A 9 -1.354 -14.373 -11.169 1.00 45.20 H new ATOM 0 HD22 LEU A 9 -1.311 -12.766 -11.931 1.00 45.20 H new ATOM 0 HD23 LEU A 9 -0.645 -12.993 -10.297 1.00 45.20 H new ATOM 147 N TYR A 10 -2.637 -9.479 -7.913 1.00 30.20 N ATOM 148 CA TYR A 10 -1.971 -8.918 -6.744 1.00 2.31 C ATOM 149 C TYR A 10 -1.780 -7.412 -6.897 1.00 4.23 C ATOM 150 O TYR A 10 -2.336 -6.622 -6.133 1.00 74.41 O ATOM 151 CB TYR A 10 -0.617 -9.596 -6.528 1.00 2.44 C ATOM 152 CG TYR A 10 -0.723 -10.992 -5.959 1.00 31.53 C ATOM 153 CD1 TYR A 10 -0.892 -11.197 -4.595 1.00 24.03 C ATOM 154 CD2 TYR A 10 -0.654 -12.108 -6.785 1.00 1.44 C ATOM 155 CE1 TYR A 10 -0.988 -12.471 -4.070 1.00 75.41 C ATOM 156 CE2 TYR A 10 -0.751 -13.385 -6.269 1.00 34.40 C ATOM 157 CZ TYR A 10 -0.918 -13.562 -4.911 1.00 73.23 C ATOM 158 OH TYR A 10 -1.014 -14.834 -4.394 1.00 13.44 O ATOM 0 H TYR A 10 -2.493 -8.952 -8.774 1.00 30.20 H new ATOM 0 HA TYR A 10 -2.603 -9.100 -5.875 1.00 2.31 H new ATOM 0 HB2 TYR A 10 -0.086 -9.640 -7.479 1.00 2.44 H new ATOM 0 HB3 TYR A 10 -0.016 -8.983 -5.856 1.00 2.44 H new ATOM 0 HD1 TYR A 10 -0.949 -10.345 -3.934 1.00 24.03 H new ATOM 0 HD2 TYR A 10 -0.522 -11.974 -7.849 1.00 1.44 H new ATOM 0 HE1 TYR A 10 -1.117 -12.612 -3.007 1.00 75.41 H new ATOM 0 HE2 TYR A 10 -0.696 -14.241 -6.925 1.00 34.40 H new ATOM 0 HH TYR A 10 -0.947 -15.488 -5.120 1.00 13.44 H new ATOM 168 N CYS A 11 -0.988 -7.020 -7.890 1.00 32.42 N ATOM 169 CA CYS A 11 -0.722 -5.610 -8.146 1.00 23.15 C ATOM 170 C CYS A 11 0.109 -5.435 -9.413 1.00 41.34 C ATOM 171 O CYS A 11 1.297 -5.756 -9.439 1.00 22.31 O ATOM 172 CB CYS A 11 0.006 -4.983 -6.955 1.00 1.02 C ATOM 173 SG CYS A 11 -0.999 -3.791 -6.013 1.00 31.02 S ATOM 0 H CYS A 11 -0.519 -7.660 -8.531 1.00 32.42 H new ATOM 0 HA CYS A 11 -1.678 -5.105 -8.287 1.00 23.15 H new ATOM 0 HB2 CYS A 11 0.333 -5.777 -6.284 1.00 1.02 H new ATOM 0 HB3 CYS A 11 0.904 -4.481 -7.315 1.00 1.02 H new ATOM 178 N ASP A 12 -0.524 -4.923 -10.463 1.00 14.52 N ATOM 179 CA ASP A 12 0.156 -4.703 -11.734 1.00 13.41 C ATOM 180 C ASP A 12 -0.781 -4.050 -12.746 1.00 10.34 C ATOM 181 O ASP A 12 -0.361 -3.218 -13.550 1.00 12.50 O ATOM 182 CB ASP A 12 0.684 -6.026 -12.290 1.00 2.04 C ATOM 183 CG ASP A 12 1.164 -5.902 -13.722 1.00 51.14 C ATOM 184 OD1 ASP A 12 2.352 -5.574 -13.924 1.00 41.14 O ATOM 185 OD2 ASP A 12 0.351 -6.134 -14.642 1.00 4.33 O ATOM 0 H ASP A 12 -1.507 -4.652 -10.459 1.00 14.52 H new ATOM 0 HA ASP A 12 0.996 -4.031 -11.557 1.00 13.41 H new ATOM 0 HB2 ASP A 12 1.504 -6.378 -11.664 1.00 2.04 H new ATOM 0 HB3 ASP A 12 -0.103 -6.779 -12.238 1.00 2.04 H new ATOM 190 N LYS A 13 -2.052 -4.433 -12.700 1.00 73.44 N ATOM 191 CA LYS A 13 -3.050 -3.886 -13.612 1.00 60.11 C ATOM 192 C LYS A 13 -3.791 -2.718 -12.970 1.00 34.02 C ATOM 193 O LYS A 13 -4.162 -2.774 -11.797 1.00 32.31 O ATOM 194 CB LYS A 13 -4.046 -4.973 -14.022 1.00 54.23 C ATOM 195 CG LYS A 13 -3.849 -5.474 -15.443 1.00 13.05 C ATOM 196 CD LYS A 13 -4.466 -6.848 -15.640 1.00 35.45 C ATOM 197 CE LYS A 13 -4.925 -7.053 -17.075 1.00 53.22 C ATOM 198 NZ LYS A 13 -6.375 -6.756 -17.242 1.00 1.51 N ATOM 0 H LYS A 13 -2.416 -5.121 -12.040 1.00 73.44 H new ATOM 0 HA LYS A 13 -2.534 -3.522 -14.500 1.00 60.11 H new ATOM 0 HB2 LYS A 13 -3.957 -5.814 -13.334 1.00 54.23 H new ATOM 0 HB3 LYS A 13 -5.059 -4.583 -13.920 1.00 54.23 H new ATOM 0 HG2 LYS A 13 -4.297 -4.769 -16.144 1.00 13.05 H new ATOM 0 HG3 LYS A 13 -2.784 -5.516 -15.670 1.00 13.05 H new ATOM 0 HD2 LYS A 13 -3.738 -7.616 -15.377 1.00 35.45 H new ATOM 0 HD3 LYS A 13 -5.314 -6.967 -14.965 1.00 35.45 H new ATOM 0 HE2 LYS A 13 -4.344 -6.411 -17.737 1.00 53.22 H new ATOM 0 HE3 LYS A 13 -4.728 -8.082 -17.376 1.00 53.22 H new ATOM 0 HZ1 LYS A 13 -6.648 -6.908 -18.234 1.00 1.51 H new ATOM 0 HZ2 LYS A 13 -6.931 -7.386 -16.629 1.00 1.51 H new ATOM 0 HZ3 LYS A 13 -6.559 -5.767 -16.980 1.00 1.51 H new ATOM 212 N CYS A 14 -4.006 -1.661 -13.746 1.00 3.23 N ATOM 213 CA CYS A 14 -4.704 -0.479 -13.253 1.00 62.35 C ATOM 214 C CYS A 14 -6.169 -0.495 -13.681 1.00 64.52 C ATOM 215 O CYS A 14 -6.799 0.554 -13.813 1.00 43.22 O ATOM 216 CB CYS A 14 -4.025 0.791 -13.768 1.00 42.42 C ATOM 217 SG CYS A 14 -4.273 1.099 -15.546 1.00 52.05 S ATOM 0 H CYS A 14 -3.707 -1.599 -14.719 1.00 3.23 H new ATOM 0 HA CYS A 14 -4.661 -0.490 -12.164 1.00 62.35 H new ATOM 0 HB2 CYS A 14 -4.403 1.645 -13.206 1.00 42.42 H new ATOM 0 HB3 CYS A 14 -2.956 0.725 -13.567 1.00 42.42 H new ATOM 222 N ILE A 15 -6.703 -1.693 -13.896 1.00 13.25 N ATOM 223 CA ILE A 15 -8.093 -1.846 -14.307 1.00 14.54 C ATOM 224 C ILE A 15 -8.394 -1.014 -15.549 1.00 63.33 C ATOM 225 O ILE A 15 -8.999 0.056 -15.479 1.00 61.45 O ATOM 226 CB ILE A 15 -9.062 -1.435 -13.182 1.00 4.44 C ATOM 227 CG1 ILE A 15 -8.442 -1.728 -11.814 1.00 33.24 C ATOM 228 CG2 ILE A 15 -10.390 -2.160 -13.335 1.00 22.55 C ATOM 229 CD1 ILE A 15 -9.364 -1.421 -10.654 1.00 74.14 C ATOM 0 H ILE A 15 -6.194 -2.571 -13.792 1.00 13.25 H new ATOM 0 HA ILE A 15 -8.240 -2.902 -14.535 1.00 14.54 H new ATOM 0 HB ILE A 15 -9.246 -0.363 -13.254 1.00 4.44 H new ATOM 0 HG12 ILE A 15 -8.156 -2.779 -11.772 1.00 33.24 H new ATOM 0 HG13 ILE A 15 -7.528 -1.144 -11.706 1.00 33.24 H new ATOM 0 HG21 ILE A 15 -11.064 -1.859 -12.533 1.00 22.55 H new ATOM 0 HG22 ILE A 15 -10.835 -1.905 -14.297 1.00 22.55 H new ATOM 0 HG23 ILE A 15 -10.225 -3.236 -13.285 1.00 22.55 H new ATOM 0 HD11 ILE A 15 -8.859 -1.653 -9.716 1.00 74.14 H new ATOM 0 HD12 ILE A 15 -9.631 -0.364 -10.671 1.00 74.14 H new ATOM 0 HD13 ILE A 15 -10.268 -2.025 -10.738 1.00 74.14 H new ATOM 241 N PRO A 16 -7.963 -1.517 -16.716 1.00 22.03 N ATOM 242 CA PRO A 16 -8.176 -0.838 -17.997 1.00 72.24 C ATOM 243 C PRO A 16 -9.641 -0.848 -18.422 1.00 22.12 C ATOM 244 O PRO A 16 -10.075 -0.007 -19.210 1.00 0.05 O ATOM 245 CB PRO A 16 -7.330 -1.655 -18.977 1.00 31.42 C ATOM 246 CG PRO A 16 -7.239 -3.009 -18.361 1.00 3.33 C ATOM 247 CD PRO A 16 -7.235 -2.787 -16.873 1.00 63.24 C ATOM 0 HA PRO A 16 -7.901 0.216 -17.950 1.00 72.24 H new ATOM 0 HB2 PRO A 16 -7.796 -1.698 -19.961 1.00 31.42 H new ATOM 0 HB3 PRO A 16 -6.342 -1.214 -19.111 1.00 31.42 H new ATOM 0 HG2 PRO A 16 -8.082 -3.632 -18.661 1.00 3.33 H new ATOM 0 HG3 PRO A 16 -6.333 -3.524 -18.681 1.00 3.33 H new ATOM 0 HD2 PRO A 16 -7.729 -3.602 -16.344 1.00 63.24 H new ATOM 0 HD3 PRO A 16 -6.221 -2.720 -16.479 1.00 63.24 H new ATOM 255 N HIS A 17 -10.399 -1.805 -17.895 1.00 5.43 N ATOM 256 CA HIS A 17 -11.816 -1.923 -18.219 1.00 2.13 C ATOM 257 C HIS A 17 -12.517 -0.574 -18.088 1.00 33.42 C ATOM 258 O HIS A 17 -13.030 -0.017 -19.059 1.00 21.13 O ATOM 259 CB HIS A 17 -12.485 -2.950 -17.305 1.00 74.03 C ATOM 260 CG HIS A 17 -12.749 -4.264 -17.974 1.00 21.22 C ATOM 261 ND1 HIS A 17 -13.824 -5.067 -17.657 1.00 71.42 N ATOM 262 CD2 HIS A 17 -12.070 -4.914 -18.948 1.00 51.43 C ATOM 263 CE1 HIS A 17 -13.794 -6.155 -18.407 1.00 13.23 C ATOM 264 NE2 HIS A 17 -12.740 -6.086 -19.199 1.00 41.22 N ATOM 0 H HIS A 17 -10.055 -2.509 -17.242 1.00 5.43 H new ATOM 0 HA HIS A 17 -11.901 -2.258 -19.253 1.00 2.13 H new ATOM 0 HB2 HIS A 17 -11.852 -3.116 -16.434 1.00 74.03 H new ATOM 0 HB3 HIS A 17 -13.427 -2.541 -16.941 1.00 74.03 H new ATOM 0 HD2 HIS A 17 -11.169 -4.574 -19.437 1.00 51.43 H new ATOM 0 HE1 HIS A 17 -14.510 -6.963 -18.377 1.00 13.23 H new ATOM 0 HE2 HIS A 17 -12.468 -6.789 -19.886 1.00 41.22 H new ATOM 272 N PRO A 18 -12.543 -0.037 -16.859 1.00 45.53 N ATOM 273 CA PRO A 18 -13.179 1.253 -16.573 1.00 25.35 C ATOM 274 C PRO A 18 -12.412 2.424 -17.176 1.00 41.43 C ATOM 275 O PRO A 18 -11.622 3.079 -16.496 1.00 74.44 O ATOM 276 CB PRO A 18 -13.154 1.328 -15.044 1.00 4.22 C ATOM 277 CG PRO A 18 -12.011 0.462 -14.640 1.00 44.24 C ATOM 278 CD PRO A 18 -11.952 -0.645 -15.656 1.00 24.32 C ATOM 0 HA PRO A 18 -14.179 1.319 -17.001 1.00 25.35 H new ATOM 0 HB2 PRO A 18 -13.015 2.353 -14.700 1.00 4.22 H new ATOM 0 HB3 PRO A 18 -14.091 0.972 -14.615 1.00 4.22 H new ATOM 0 HG2 PRO A 18 -11.079 1.027 -14.624 1.00 44.24 H new ATOM 0 HG3 PRO A 18 -12.159 0.063 -13.636 1.00 44.24 H new ATOM 0 HD2 PRO A 18 -10.928 -0.973 -15.834 1.00 24.32 H new ATOM 0 HD3 PRO A 18 -12.515 -1.520 -15.330 1.00 24.32 H new ATOM 286 N GLY A 19 -12.650 2.684 -18.458 1.00 54.33 N ATOM 287 CA GLY A 19 -11.974 3.778 -19.132 1.00 35.22 C ATOM 288 C GLY A 19 -11.382 3.361 -20.464 1.00 14.15 C ATOM 289 O GLY A 19 -11.100 4.203 -21.317 1.00 11.04 O ATOM 0 H GLY A 19 -13.299 2.157 -19.042 1.00 54.33 H new ATOM 0 HA2 GLY A 19 -12.679 4.594 -19.291 1.00 35.22 H new ATOM 0 HA3 GLY A 19 -11.181 4.162 -18.490 1.00 35.22 H new ATOM 293 N CYS A 20 -11.192 2.058 -20.643 1.00 2.42 N ATOM 294 CA CYS A 20 -10.627 1.531 -21.879 1.00 73.40 C ATOM 295 C CYS A 20 -11.149 0.124 -22.159 1.00 15.25 C ATOM 296 O CYS A 20 -11.942 -0.420 -21.390 1.00 11.25 O ATOM 297 CB CYS A 20 -9.100 1.513 -21.800 1.00 25.12 C ATOM 298 SG CYS A 20 -8.293 2.890 -22.679 1.00 74.32 S ATOM 0 H CYS A 20 -11.421 1.348 -19.948 1.00 2.42 H new ATOM 0 HA CYS A 20 -10.934 2.184 -22.696 1.00 73.40 H new ATOM 0 HB2 CYS A 20 -8.801 1.540 -20.752 1.00 25.12 H new ATOM 0 HB3 CYS A 20 -8.737 0.571 -22.211 1.00 25.12 H new ATOM 303 N VAL A 21 -10.699 -0.459 -23.265 1.00 20.33 N ATOM 304 CA VAL A 21 -11.119 -1.803 -23.646 1.00 2.52 C ATOM 305 C VAL A 21 -9.941 -2.771 -23.633 1.00 13.23 C ATOM 306 O VAL A 21 -10.019 -3.852 -23.048 1.00 1.20 O ATOM 307 CB VAL A 21 -11.763 -1.814 -25.045 1.00 2.51 C ATOM 308 CG1 VAL A 21 -12.365 -3.178 -25.345 1.00 44.22 C ATOM 309 CG2 VAL A 21 -12.816 -0.721 -25.155 1.00 21.22 C ATOM 0 H VAL A 21 -10.044 -0.022 -23.913 1.00 20.33 H new ATOM 0 HA VAL A 21 -11.858 -2.124 -22.912 1.00 2.52 H new ATOM 0 HB VAL A 21 -10.987 -1.615 -25.785 1.00 2.51 H new ATOM 0 HG11 VAL A 21 -12.815 -3.167 -26.338 1.00 44.22 H new ATOM 0 HG12 VAL A 21 -11.583 -3.937 -25.310 1.00 44.22 H new ATOM 0 HG13 VAL A 21 -13.129 -3.410 -24.603 1.00 44.22 H new ATOM 0 HG21 VAL A 21 -13.261 -0.743 -26.150 1.00 21.22 H new ATOM 0 HG22 VAL A 21 -13.591 -0.886 -24.407 1.00 21.22 H new ATOM 0 HG23 VAL A 21 -12.351 0.250 -24.987 1.00 21.22 H new ATOM 319 N HIS A 22 -8.850 -2.376 -24.281 1.00 52.20 N ATOM 320 CA HIS A 22 -7.654 -3.209 -24.343 1.00 53.33 C ATOM 321 C HIS A 22 -6.393 -2.356 -24.243 1.00 62.33 C ATOM 322 O HIS A 22 -6.465 -1.132 -24.152 1.00 42.42 O ATOM 323 CB HIS A 22 -7.637 -4.016 -25.641 1.00 64.25 C ATOM 324 CG HIS A 22 -8.925 -4.727 -25.922 1.00 43.14 C ATOM 325 ND1 HIS A 22 -9.445 -5.698 -25.093 1.00 64.43 N ATOM 326 CD2 HIS A 22 -9.800 -4.601 -26.947 1.00 61.33 C ATOM 327 CE1 HIS A 22 -10.583 -6.141 -25.597 1.00 41.10 C ATOM 328 NE2 HIS A 22 -10.821 -5.491 -26.722 1.00 14.12 N ATOM 0 H HIS A 22 -8.769 -1.485 -24.770 1.00 52.20 H new ATOM 0 HA HIS A 22 -7.674 -3.896 -23.497 1.00 53.33 H new ATOM 0 HB2 HIS A 22 -7.412 -3.347 -26.472 1.00 64.25 H new ATOM 0 HB3 HIS A 22 -6.831 -4.748 -25.594 1.00 64.25 H new ATOM 0 HD2 HIS A 22 -9.712 -3.926 -27.786 1.00 61.33 H new ATOM 0 HE1 HIS A 22 -11.212 -6.905 -25.163 1.00 41.10 H new ATOM 0 HE2 HIS A 22 -11.632 -5.628 -27.326 1.00 14.12 H new ATOM 336 N GLY A 23 -5.237 -3.014 -24.260 1.00 51.32 N ATOM 337 CA GLY A 23 -3.977 -2.300 -24.170 1.00 24.33 C ATOM 338 C GLY A 23 -3.262 -2.550 -22.856 1.00 52.32 C ATOM 339 O GLY A 23 -3.398 -3.620 -22.262 1.00 0.42 O ATOM 0 H GLY A 23 -5.151 -4.028 -24.334 1.00 51.32 H new ATOM 0 HA2 GLY A 23 -3.332 -2.603 -24.995 1.00 24.33 H new ATOM 0 HA3 GLY A 23 -4.159 -1.231 -24.283 1.00 24.33 H new ATOM 343 N ILE A 24 -2.498 -1.562 -22.403 1.00 54.50 N ATOM 344 CA ILE A 24 -1.760 -1.680 -21.152 1.00 43.30 C ATOM 345 C ILE A 24 -1.705 -0.344 -20.418 1.00 22.32 C ATOM 346 O ILE A 24 -2.266 0.652 -20.875 1.00 33.30 O ATOM 347 CB ILE A 24 -0.323 -2.181 -21.392 1.00 12.54 C ATOM 348 CG1 ILE A 24 0.395 -1.275 -22.394 1.00 63.23 C ATOM 349 CG2 ILE A 24 -0.339 -3.619 -21.886 1.00 34.33 C ATOM 350 CD1 ILE A 24 1.884 -1.165 -22.150 1.00 60.12 C ATOM 0 H ILE A 24 -2.374 -0.671 -22.884 1.00 54.50 H new ATOM 0 HA ILE A 24 -2.292 -2.407 -20.538 1.00 43.30 H new ATOM 0 HB ILE A 24 0.220 -2.149 -20.448 1.00 12.54 H new ATOM 0 HG12 ILE A 24 0.227 -1.656 -23.401 1.00 63.23 H new ATOM 0 HG13 ILE A 24 -0.046 -0.279 -22.352 1.00 63.23 H new ATOM 0 HG21 ILE A 24 0.684 -3.958 -22.051 1.00 34.33 H new ATOM 0 HG22 ILE A 24 -0.817 -4.255 -21.140 1.00 34.33 H new ATOM 0 HG23 ILE A 24 -0.896 -3.676 -22.821 1.00 34.33 H new ATOM 0 HD11 ILE A 24 2.328 -0.507 -22.898 1.00 60.12 H new ATOM 0 HD12 ILE A 24 2.060 -0.755 -21.156 1.00 60.12 H new ATOM 0 HD13 ILE A 24 2.338 -2.153 -22.221 1.00 60.12 H new ATOM 362 N CYS A 25 -1.023 -0.330 -19.277 1.00 60.13 N ATOM 363 CA CYS A 25 -0.892 0.883 -18.479 1.00 72.21 C ATOM 364 C CYS A 25 0.133 0.693 -17.365 1.00 64.12 C ATOM 365 O CYS A 25 0.310 -0.411 -16.851 1.00 54.25 O ATOM 366 CB CYS A 25 -2.245 1.273 -17.880 1.00 72.35 C ATOM 367 SG CYS A 25 -2.818 0.165 -16.552 1.00 44.13 S ATOM 0 H CYS A 25 -0.553 -1.146 -18.885 1.00 60.13 H new ATOM 0 HA CYS A 25 -0.547 1.683 -19.134 1.00 72.21 H new ATOM 0 HB2 CYS A 25 -2.178 2.288 -17.488 1.00 72.35 H new ATOM 0 HB3 CYS A 25 -2.991 1.287 -18.674 1.00 72.35 H new ATOM 372 N ASN A 26 0.807 1.778 -16.997 1.00 50.14 N ATOM 373 CA ASN A 26 1.815 1.732 -15.945 1.00 24.51 C ATOM 374 C ASN A 26 1.519 2.764 -14.861 1.00 74.32 C ATOM 375 O ASN A 26 2.425 3.235 -14.175 1.00 52.23 O ATOM 376 CB ASN A 26 3.207 1.977 -16.532 1.00 12.33 C ATOM 377 CG ASN A 26 3.460 3.444 -16.824 1.00 24.33 C ATOM 378 OD1 ASN A 26 4.254 4.095 -16.145 1.00 1.24 O ATOM 379 ND2 ASN A 26 2.785 3.970 -17.839 1.00 12.14 N ATOM 0 H ASN A 26 0.673 2.700 -17.412 1.00 50.14 H new ATOM 0 HA ASN A 26 1.788 0.740 -15.494 1.00 24.51 H new ATOM 0 HB2 ASN A 26 3.962 1.612 -15.835 1.00 12.33 H new ATOM 0 HB3 ASN A 26 3.317 1.402 -17.451 1.00 12.33 H new ATOM 0 HD21 ASN A 26 2.915 4.952 -18.083 1.00 12.14 H new ATOM 0 HD22 ASN A 26 2.137 3.392 -18.374 1.00 12.14 H new ATOM 386 N GLU A 27 0.243 3.109 -14.714 1.00 23.25 N ATOM 387 CA GLU A 27 -0.172 4.085 -13.713 1.00 52.23 C ATOM 388 C GLU A 27 -1.633 3.878 -13.325 1.00 33.12 C ATOM 389 O GLU A 27 -2.410 3.249 -14.044 1.00 21.22 O ATOM 390 CB GLU A 27 0.030 5.507 -14.242 1.00 33.14 C ATOM 391 CG GLU A 27 1.345 6.134 -13.813 1.00 4.54 C ATOM 392 CD GLU A 27 1.376 7.634 -14.034 1.00 51.31 C ATOM 393 OE1 GLU A 27 0.579 8.345 -13.386 1.00 44.30 O ATOM 394 OE2 GLU A 27 2.195 8.097 -14.855 1.00 23.12 O ATOM 0 H GLU A 27 -0.519 2.728 -15.274 1.00 23.25 H new ATOM 0 HA GLU A 27 0.445 3.943 -12.826 1.00 52.23 H new ATOM 0 HB2 GLU A 27 -0.017 5.491 -15.331 1.00 33.14 H new ATOM 0 HB3 GLU A 27 -0.792 6.134 -13.897 1.00 33.14 H new ATOM 0 HG2 GLU A 27 1.517 5.922 -12.758 1.00 4.54 H new ATOM 0 HG3 GLU A 27 2.162 5.672 -14.368 1.00 4.54 H new ATOM 401 N PRO A 28 -2.018 4.419 -12.159 1.00 64.12 N ATOM 402 CA PRO A 28 -3.387 4.307 -11.648 1.00 1.12 C ATOM 403 C PRO A 28 -4.380 5.124 -12.467 1.00 11.31 C ATOM 404 O PRO A 28 -4.278 6.349 -12.542 1.00 20.33 O ATOM 405 CB PRO A 28 -3.281 4.863 -10.226 1.00 1.53 C ATOM 406 CG PRO A 28 -2.109 5.782 -10.265 1.00 24.14 C ATOM 407 CD PRO A 28 -1.145 5.182 -11.251 1.00 11.00 C ATOM 0 HA PRO A 28 -3.757 3.283 -11.693 1.00 1.12 H new ATOM 0 HB2 PRO A 28 -4.190 5.392 -9.939 1.00 1.53 H new ATOM 0 HB3 PRO A 28 -3.134 4.065 -9.499 1.00 1.53 H new ATOM 0 HG2 PRO A 28 -2.409 6.784 -10.573 1.00 24.14 H new ATOM 0 HG3 PRO A 28 -1.652 5.874 -9.280 1.00 24.14 H new ATOM 0 HD2 PRO A 28 -0.584 5.950 -11.784 1.00 11.00 H new ATOM 0 HD3 PRO A 28 -0.416 4.538 -10.759 1.00 11.00 H new ATOM 415 N TRP A 29 -5.340 4.440 -13.079 1.00 23.34 N ATOM 416 CA TRP A 29 -6.352 5.103 -13.892 1.00 50.42 C ATOM 417 C TRP A 29 -5.717 5.794 -15.094 1.00 74.13 C ATOM 418 O TRP A 29 -5.419 6.987 -15.049 1.00 54.00 O ATOM 419 CB TRP A 29 -7.124 6.122 -13.052 1.00 2.11 C ATOM 420 CG TRP A 29 -7.576 5.581 -11.730 1.00 31.44 C ATOM 421 CD1 TRP A 29 -7.417 6.166 -10.506 1.00 44.32 C ATOM 422 CD2 TRP A 29 -8.260 4.344 -11.499 1.00 0.14 C ATOM 423 NE1 TRP A 29 -7.960 5.368 -9.529 1.00 13.45 N ATOM 424 CE2 TRP A 29 -8.485 4.245 -10.111 1.00 43.25 C ATOM 425 CE3 TRP A 29 -8.706 3.312 -12.328 1.00 53.13 C ATOM 426 CZ2 TRP A 29 -9.134 3.155 -9.539 1.00 14.01 C ATOM 427 CZ3 TRP A 29 -9.351 2.231 -11.758 1.00 63.34 C ATOM 428 CH2 TRP A 29 -9.561 2.159 -10.375 1.00 4.01 C ATOM 0 H TRP A 29 -5.439 3.426 -13.027 1.00 23.34 H new ATOM 0 HA TRP A 29 -7.044 4.344 -14.256 1.00 50.42 H new ATOM 0 HB2 TRP A 29 -6.494 6.995 -12.883 1.00 2.11 H new ATOM 0 HB3 TRP A 29 -7.994 6.461 -13.614 1.00 2.11 H new ATOM 0 HD1 TRP A 29 -6.935 7.117 -10.332 1.00 44.32 H new ATOM 0 HE1 TRP A 29 -7.971 5.578 -8.531 1.00 13.45 H new ATOM 0 HE3 TRP A 29 -8.549 3.358 -13.396 1.00 53.13 H new ATOM 0 HZ2 TRP A 29 -9.295 3.097 -8.473 1.00 14.01 H new ATOM 0 HZ3 TRP A 29 -9.699 1.427 -12.390 1.00 63.34 H new ATOM 0 HH2 TRP A 29 -10.070 1.301 -9.960 1.00 4.01 H new ATOM 439 N GLN A 30 -5.514 5.036 -16.167 1.00 51.43 N ATOM 440 CA GLN A 30 -4.914 5.577 -17.381 1.00 51.42 C ATOM 441 C GLN A 30 -5.228 4.694 -18.584 1.00 55.21 C ATOM 442 O GLN A 30 -5.916 3.680 -18.460 1.00 53.35 O ATOM 443 CB GLN A 30 -3.400 5.709 -17.212 1.00 25.31 C ATOM 444 CG GLN A 30 -2.935 7.137 -16.980 1.00 42.54 C ATOM 445 CD GLN A 30 -1.878 7.576 -17.975 1.00 23.34 C ATOM 446 OE1 GLN A 30 -2.132 7.649 -19.177 1.00 73.32 O ATOM 447 NE2 GLN A 30 -0.682 7.871 -17.477 1.00 34.41 N ATOM 0 H GLN A 30 -5.756 4.047 -16.220 1.00 51.43 H new ATOM 0 HA GLN A 30 -5.340 6.565 -17.557 1.00 51.42 H new ATOM 0 HB2 GLN A 30 -3.082 5.091 -16.372 1.00 25.31 H new ATOM 0 HB3 GLN A 30 -2.908 5.316 -18.102 1.00 25.31 H new ATOM 0 HG2 GLN A 30 -3.791 7.809 -17.045 1.00 42.54 H new ATOM 0 HG3 GLN A 30 -2.536 7.226 -15.969 1.00 42.54 H new ATOM 0 HE21 GLN A 30 -0.515 7.797 -16.474 1.00 34.41 H new ATOM 0 HE22 GLN A 30 0.069 8.172 -18.098 1.00 34.41 H new ATOM 456 N CYS A 31 -4.721 5.086 -19.748 1.00 61.21 N ATOM 457 CA CYS A 31 -4.948 4.331 -20.974 1.00 63.15 C ATOM 458 C CYS A 31 -3.732 4.408 -21.893 1.00 41.14 C ATOM 459 O CYS A 31 -3.242 5.495 -22.204 1.00 75.11 O ATOM 460 CB CYS A 31 -6.185 4.860 -21.702 1.00 72.13 C ATOM 461 SG CYS A 31 -7.754 4.142 -21.119 1.00 75.20 S ATOM 0 H CYS A 31 -4.150 5.923 -19.868 1.00 61.21 H new ATOM 0 HA CYS A 31 -5.112 3.288 -20.704 1.00 63.15 H new ATOM 0 HB2 CYS A 31 -6.227 5.943 -21.584 1.00 72.13 H new ATOM 0 HB3 CYS A 31 -6.080 4.659 -22.768 1.00 72.13 H new ATOM 466 N LEU A 32 -3.249 3.248 -22.325 1.00 53.22 N ATOM 467 CA LEU A 32 -2.091 3.183 -23.209 1.00 43.12 C ATOM 468 C LEU A 32 -2.200 1.998 -24.164 1.00 2.24 C ATOM 469 O LEU A 32 -2.506 0.880 -23.749 1.00 63.34 O ATOM 470 CB LEU A 32 -0.804 3.075 -22.389 1.00 30.00 C ATOM 471 CG LEU A 32 -0.618 4.122 -21.290 1.00 54.35 C ATOM 472 CD1 LEU A 32 0.507 3.717 -20.351 1.00 34.11 C ATOM 473 CD2 LEU A 32 -0.341 5.490 -21.898 1.00 73.44 C ATOM 0 H LEU A 32 -3.642 2.340 -22.077 1.00 53.22 H new ATOM 0 HA LEU A 32 -2.063 4.099 -23.798 1.00 43.12 H new ATOM 0 HB2 LEU A 32 -0.771 2.087 -21.931 1.00 30.00 H new ATOM 0 HB3 LEU A 32 0.044 3.139 -23.071 1.00 30.00 H new ATOM 0 HG LEU A 32 -1.541 4.183 -20.713 1.00 54.35 H new ATOM 0 HD11 LEU A 32 0.624 4.474 -19.576 1.00 34.11 H new ATOM 0 HD12 LEU A 32 0.268 2.759 -19.889 1.00 34.11 H new ATOM 0 HD13 LEU A 32 1.436 3.627 -20.914 1.00 34.11 H new ATOM 0 HD21 LEU A 32 -0.211 6.223 -21.101 1.00 73.44 H new ATOM 0 HD22 LEU A 32 0.567 5.444 -22.500 1.00 73.44 H new ATOM 0 HD23 LEU A 32 -1.180 5.784 -22.529 1.00 73.44 H new ATOM 485 N CYS A 33 -1.946 2.251 -25.443 1.00 64.43 N ATOM 486 CA CYS A 33 -2.013 1.205 -26.457 1.00 52.44 C ATOM 487 C CYS A 33 -1.144 1.558 -27.661 1.00 3.12 C ATOM 488 O CYS A 33 -0.819 2.724 -27.883 1.00 61.23 O ATOM 489 CB CYS A 33 -3.461 0.993 -26.905 1.00 23.10 C ATOM 490 SG CYS A 33 -4.349 2.532 -27.303 1.00 55.43 S ATOM 0 H CYS A 33 -1.692 3.171 -25.802 1.00 64.43 H new ATOM 0 HA CYS A 33 -1.636 0.282 -26.017 1.00 52.44 H new ATOM 0 HB2 CYS A 33 -3.468 0.345 -27.782 1.00 23.10 H new ATOM 0 HB3 CYS A 33 -4.001 0.468 -26.117 1.00 23.10 H new ATOM 495 N GLU A 34 -0.771 0.542 -28.433 1.00 12.01 N ATOM 496 CA GLU A 34 0.061 0.745 -29.613 1.00 12.30 C ATOM 497 C GLU A 34 -0.543 1.806 -30.529 1.00 35.13 C ATOM 498 O GLU A 34 -1.715 2.162 -30.398 1.00 32.21 O ATOM 499 CB GLU A 34 0.229 -0.569 -30.378 1.00 61.02 C ATOM 500 CG GLU A 34 1.598 -0.730 -31.018 1.00 11.10 C ATOM 501 CD GLU A 34 1.772 -2.076 -31.693 1.00 74.34 C ATOM 502 OE1 GLU A 34 1.092 -2.320 -32.713 1.00 30.15 O ATOM 503 OE2 GLU A 34 2.586 -2.886 -31.203 1.00 42.14 O ATOM 0 H GLU A 34 -1.032 -0.429 -28.262 1.00 12.01 H new ATOM 0 HA GLU A 34 1.040 1.091 -29.281 1.00 12.30 H new ATOM 0 HB2 GLU A 34 0.056 -1.401 -29.696 1.00 61.02 H new ATOM 0 HB3 GLU A 34 -0.535 -0.628 -31.154 1.00 61.02 H new ATOM 0 HG2 GLU A 34 1.747 0.062 -31.752 1.00 11.10 H new ATOM 0 HG3 GLU A 34 2.368 -0.608 -30.256 1.00 11.10 H new ATOM 510 N THR A 35 0.265 2.308 -31.457 1.00 0.42 N ATOM 511 CA THR A 35 -0.188 3.329 -32.393 1.00 43.14 C ATOM 512 C THR A 35 -1.273 2.786 -33.316 1.00 15.45 C ATOM 513 O THR A 35 -2.131 3.532 -33.786 1.00 11.30 O ATOM 514 CB THR A 35 0.977 3.863 -33.249 1.00 32.03 C ATOM 515 OG1 THR A 35 1.997 4.406 -32.403 1.00 53.42 O ATOM 516 CG2 THR A 35 0.492 4.931 -34.217 1.00 74.03 C ATOM 0 H THR A 35 1.237 2.024 -31.580 1.00 0.42 H new ATOM 0 HA THR A 35 -0.596 4.145 -31.797 1.00 43.14 H new ATOM 0 HB THR A 35 1.387 3.033 -33.825 1.00 32.03 H new ATOM 0 HG1 THR A 35 2.735 4.742 -32.954 1.00 53.42 H new ATOM 0 HG21 THR A 35 1.332 5.293 -34.810 1.00 74.03 H new ATOM 0 HG22 THR A 35 -0.263 4.507 -34.878 1.00 74.03 H new ATOM 0 HG23 THR A 35 0.059 5.760 -33.657 1.00 74.03 H new ATOM 524 N ASN A 36 -1.230 1.482 -33.569 1.00 55.53 N ATOM 525 CA ASN A 36 -2.212 0.840 -34.436 1.00 22.21 C ATOM 526 C ASN A 36 -3.632 1.176 -33.992 1.00 73.30 C ATOM 527 O ASN A 36 -4.532 1.329 -34.819 1.00 4.15 O ATOM 528 CB ASN A 36 -2.010 -0.677 -34.433 1.00 42.10 C ATOM 529 CG ASN A 36 -1.178 -1.152 -35.609 1.00 0.42 C ATOM 530 OD1 ASN A 36 -1.546 -2.101 -36.300 1.00 63.53 O ATOM 531 ND2 ASN A 36 -0.050 -0.491 -35.840 1.00 43.44 N ATOM 0 H ASN A 36 -0.527 0.850 -33.187 1.00 55.53 H new ATOM 0 HA ASN A 36 -2.068 1.218 -35.448 1.00 22.21 H new ATOM 0 HB2 ASN A 36 -1.524 -0.974 -33.504 1.00 42.10 H new ATOM 0 HB3 ASN A 36 -2.982 -1.170 -34.456 1.00 42.10 H new ATOM 0 HD21 ASN A 36 0.551 -0.764 -36.617 1.00 43.44 H new ATOM 0 HD22 ASN A 36 0.215 0.290 -35.240 1.00 43.44 H new ATOM 538 N TRP A 37 -3.826 1.289 -32.683 1.00 63.11 N ATOM 539 CA TRP A 37 -5.137 1.607 -32.129 1.00 42.41 C ATOM 540 C TRP A 37 -5.426 3.100 -32.239 1.00 53.25 C ATOM 541 O TRP A 37 -4.629 3.931 -31.806 1.00 21.53 O ATOM 542 CB TRP A 37 -5.216 1.167 -30.667 1.00 30.34 C ATOM 543 CG TRP A 37 -4.781 -0.251 -30.449 1.00 1.00 C ATOM 544 CD1 TRP A 37 -3.498 -0.714 -30.385 1.00 5.31 C ATOM 545 CD2 TRP A 37 -5.630 -1.390 -30.269 1.00 4.21 C ATOM 546 NE1 TRP A 37 -3.497 -2.072 -30.176 1.00 14.21 N ATOM 547 CE2 TRP A 37 -4.793 -2.510 -30.100 1.00 62.41 C ATOM 548 CE3 TRP A 37 -7.015 -1.572 -30.232 1.00 4.14 C ATOM 549 CZ2 TRP A 37 -5.298 -3.792 -29.899 1.00 25.30 C ATOM 550 CZ3 TRP A 37 -7.514 -2.845 -30.032 1.00 41.11 C ATOM 551 CH2 TRP A 37 -6.657 -3.942 -29.867 1.00 54.51 C ATOM 0 H TRP A 37 -3.092 1.165 -31.985 1.00 63.11 H new ATOM 0 HA TRP A 37 -5.888 1.066 -32.705 1.00 42.41 H new ATOM 0 HB2 TRP A 37 -4.594 1.827 -30.062 1.00 30.34 H new ATOM 0 HB3 TRP A 37 -6.241 1.283 -30.315 1.00 30.34 H new ATOM 0 HD1 TRP A 37 -2.613 -0.102 -30.484 1.00 5.31 H new ATOM 0 HE1 TRP A 37 -2.667 -2.658 -30.091 1.00 14.21 H new ATOM 0 HE3 TRP A 37 -7.683 -0.733 -30.357 1.00 4.14 H new ATOM 0 HZ2 TRP A 37 -4.639 -4.639 -29.773 1.00 25.30 H new ATOM 0 HZ3 TRP A 37 -8.583 -2.997 -30.002 1.00 41.11 H new ATOM 0 HH2 TRP A 37 -7.078 -4.924 -29.712 1.00 54.51 H new ATOM 562 N GLY A 38 -6.573 3.435 -32.823 1.00 53.00 N ATOM 563 CA GLY A 38 -6.947 4.829 -32.979 1.00 70.53 C ATOM 564 C GLY A 38 -8.111 5.220 -32.091 1.00 20.23 C ATOM 565 O GLY A 38 -8.242 6.380 -31.702 1.00 24.44 O ATOM 0 H GLY A 38 -7.250 2.766 -33.191 1.00 53.00 H new ATOM 0 HA2 GLY A 38 -6.089 5.460 -32.747 1.00 70.53 H new ATOM 0 HA3 GLY A 38 -7.209 5.017 -34.020 1.00 70.53 H new ATOM 569 N GLY A 39 -8.961 4.249 -31.770 1.00 11.15 N ATOM 570 CA GLY A 39 -10.110 4.519 -30.925 1.00 71.41 C ATOM 571 C GLY A 39 -9.730 5.217 -29.635 1.00 12.14 C ATOM 572 O GLY A 39 -8.572 5.181 -29.221 1.00 2.34 O ATOM 0 H GLY A 39 -8.875 3.281 -32.080 1.00 11.15 H new ATOM 0 HA2 GLY A 39 -10.822 5.136 -31.472 1.00 71.41 H new ATOM 0 HA3 GLY A 39 -10.614 3.581 -30.692 1.00 71.41 H new ATOM 576 N GLN A 40 -10.708 5.855 -28.999 1.00 4.12 N ATOM 577 CA GLN A 40 -10.468 6.567 -27.749 1.00 71.10 C ATOM 578 C GLN A 40 -10.259 5.589 -26.597 1.00 44.43 C ATOM 579 O GLN A 40 -9.558 5.893 -25.631 1.00 13.34 O ATOM 580 CB GLN A 40 -11.640 7.499 -27.436 1.00 22.02 C ATOM 581 CG GLN A 40 -11.276 8.640 -26.499 1.00 73.31 C ATOM 582 CD GLN A 40 -12.160 9.857 -26.691 1.00 65.33 C ATOM 583 OE1 GLN A 40 -13.385 9.768 -26.608 1.00 41.30 O ATOM 584 NE2 GLN A 40 -11.541 11.003 -26.950 1.00 64.30 N ATOM 0 H GLN A 40 -11.673 5.893 -29.328 1.00 4.12 H new ATOM 0 HA GLN A 40 -9.562 7.161 -27.866 1.00 71.10 H new ATOM 0 HB2 GLN A 40 -12.023 7.914 -28.369 1.00 22.02 H new ATOM 0 HB3 GLN A 40 -12.447 6.917 -26.991 1.00 22.02 H new ATOM 0 HG2 GLN A 40 -11.355 8.297 -25.467 1.00 73.31 H new ATOM 0 HG3 GLN A 40 -10.236 8.922 -26.662 1.00 73.31 H new ATOM 0 HE21 GLN A 40 -10.523 11.031 -27.010 1.00 64.30 H new ATOM 0 HE22 GLN A 40 -12.083 11.856 -27.089 1.00 64.30 H new ATOM 593 N LEU A 41 -10.870 4.415 -26.706 1.00 61.02 N ATOM 594 CA LEU A 41 -10.751 3.392 -25.673 1.00 62.22 C ATOM 595 C LEU A 41 -9.856 2.248 -26.140 1.00 42.22 C ATOM 596 O LEU A 41 -9.982 1.116 -25.673 1.00 12.03 O ATOM 597 CB LEU A 41 -12.133 2.853 -25.300 1.00 22.04 C ATOM 598 CG LEU A 41 -13.242 3.895 -25.151 1.00 2.20 C ATOM 599 CD1 LEU A 41 -14.567 3.222 -24.827 1.00 4.43 C ATOM 600 CD2 LEU A 41 -12.880 4.910 -24.076 1.00 64.32 C ATOM 0 H LEU A 41 -11.453 4.148 -27.499 1.00 61.02 H new ATOM 0 HA LEU A 41 -10.296 3.849 -24.794 1.00 62.22 H new ATOM 0 HB2 LEU A 41 -12.438 2.134 -26.060 1.00 22.04 H new ATOM 0 HB3 LEU A 41 -12.047 2.307 -24.361 1.00 22.04 H new ATOM 0 HG LEU A 41 -13.348 4.422 -26.099 1.00 2.20 H new ATOM 0 HD11 LEU A 41 -15.344 3.979 -24.725 1.00 4.43 H new ATOM 0 HD12 LEU A 41 -14.833 2.536 -25.631 1.00 4.43 H new ATOM 0 HD13 LEU A 41 -14.475 2.668 -23.893 1.00 4.43 H new ATOM 0 HD21 LEU A 41 -13.681 5.644 -23.984 1.00 64.32 H new ATOM 0 HD22 LEU A 41 -12.745 4.398 -23.123 1.00 64.32 H new ATOM 0 HD23 LEU A 41 -11.954 5.416 -24.350 1.00 64.32 H new ATOM 612 N CYS A 42 -8.950 2.552 -27.064 1.00 1.05 N ATOM 613 CA CYS A 42 -8.032 1.551 -27.593 1.00 43.12 C ATOM 614 C CYS A 42 -8.791 0.319 -28.078 1.00 4.11 C ATOM 615 O CYS A 42 -8.400 -0.814 -27.796 1.00 52.02 O ATOM 616 CB CYS A 42 -7.012 1.148 -26.526 1.00 12.32 C ATOM 617 SG CYS A 42 -5.946 2.514 -25.963 1.00 63.15 S ATOM 0 H CYS A 42 -8.832 3.484 -27.462 1.00 1.05 H new ATOM 0 HA CYS A 42 -7.506 1.989 -28.441 1.00 43.12 H new ATOM 0 HB2 CYS A 42 -7.543 0.738 -25.667 1.00 12.32 H new ATOM 0 HB3 CYS A 42 -6.384 0.350 -26.922 1.00 12.32 H new ATOM 622 N ASP A 43 -9.876 0.549 -28.808 1.00 13.50 N ATOM 623 CA ASP A 43 -10.690 -0.541 -29.333 1.00 42.25 C ATOM 624 C ASP A 43 -10.541 -0.649 -30.848 1.00 1.21 C ATOM 625 O ASP A 43 -10.637 -1.737 -31.416 1.00 41.22 O ATOM 626 CB ASP A 43 -12.160 -0.331 -28.967 1.00 22.43 C ATOM 627 CG ASP A 43 -13.080 -1.297 -29.688 1.00 43.31 C ATOM 628 OD1 ASP A 43 -12.886 -2.521 -29.542 1.00 60.50 O ATOM 629 OD2 ASP A 43 -13.993 -0.827 -30.399 1.00 62.35 O ATOM 0 H ASP A 43 -10.213 1.481 -29.050 1.00 13.50 H new ATOM 0 HA ASP A 43 -10.341 -1.471 -28.884 1.00 42.25 H new ATOM 0 HB2 ASP A 43 -12.284 -0.450 -27.891 1.00 22.43 H new ATOM 0 HB3 ASP A 43 -12.449 0.691 -29.210 1.00 22.43 H new ATOM 634 N LYS A 44 -10.307 0.487 -31.497 1.00 23.23 N ATOM 635 CA LYS A 44 -10.144 0.521 -32.945 1.00 52.52 C ATOM 636 C LYS A 44 -8.697 0.821 -33.323 1.00 53.54 C ATOM 637 O LYS A 44 -8.409 1.207 -34.457 1.00 23.53 O ATOM 638 CB LYS A 44 -11.071 1.574 -33.558 1.00 73.40 C ATOM 639 CG LYS A 44 -12.547 1.263 -33.378 1.00 31.13 C ATOM 640 CD LYS A 44 -13.214 2.251 -32.435 1.00 63.20 C ATOM 641 CE LYS A 44 -14.715 2.317 -32.668 1.00 53.10 C ATOM 642 NZ LYS A 44 -15.440 2.830 -31.472 1.00 71.43 N ATOM 0 H LYS A 44 -10.226 1.396 -31.042 1.00 23.23 H new ATOM 0 HA LYS A 44 -10.408 -0.461 -33.339 1.00 52.52 H new ATOM 0 HB2 LYS A 44 -10.855 2.543 -33.108 1.00 73.40 H new ATOM 0 HB3 LYS A 44 -10.854 1.662 -34.623 1.00 73.40 H new ATOM 0 HG2 LYS A 44 -13.046 1.289 -34.347 1.00 31.13 H new ATOM 0 HG3 LYS A 44 -12.662 0.252 -32.988 1.00 31.13 H new ATOM 0 HD2 LYS A 44 -13.017 1.960 -31.403 1.00 63.20 H new ATOM 0 HD3 LYS A 44 -12.779 3.240 -32.576 1.00 63.20 H new ATOM 0 HE2 LYS A 44 -14.922 2.962 -33.522 1.00 53.10 H new ATOM 0 HE3 LYS A 44 -15.087 1.324 -32.920 1.00 53.10 H new ATOM 0 HZ1 LYS A 44 -16.460 2.860 -31.671 1.00 71.43 H new ATOM 0 HZ2 LYS A 44 -15.263 2.201 -30.663 1.00 71.43 H new ATOM 0 HZ3 LYS A 44 -15.103 3.788 -31.246 1.00 71.43 H new TER 656 LYS A 44