USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -120:sc= 0.0181 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -147:sc= 0.219 USER MOD Single : A 15 ASN : amide:sc= -0.0216 K(o=-0.022,f=-1) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.0249 (180deg=-0.256) USER MOD Single : A 21 ASN : amide:sc= -0.0756 X(o=-0.076,f=-0.35) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0438 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc=-0.00811 (180deg=-0.151) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.216 -2.543 -2.889 1.00 40.30 N ATOM 2 CA SER A 1 -3.487 -3.483 -3.732 1.00 22.23 C ATOM 3 C SER A 1 -2.093 -3.747 -3.172 1.00 44.14 C ATOM 4 O SER A 1 -1.518 -2.901 -2.487 1.00 11.14 O ATOM 5 CB SER A 1 -3.382 -2.943 -5.160 1.00 12.12 C ATOM 6 OG SER A 1 -3.303 -4.000 -6.100 1.00 3.41 O ATOM 0 H1 SER A 1 -5.082 -2.996 -2.532 1.00 40.30 H new ATOM 0 H2 SER A 1 -3.618 -2.260 -2.087 1.00 40.30 H new ATOM 0 H3 SER A 1 -4.470 -1.702 -3.446 1.00 40.30 H new ATOM 0 HA SER A 1 -4.037 -4.424 -3.746 1.00 22.23 H new ATOM 0 HB2 SER A 1 -4.248 -2.320 -5.381 1.00 12.12 H new ATOM 0 HB3 SER A 1 -2.501 -2.307 -5.248 1.00 12.12 H new ATOM 0 HG SER A 1 -3.238 -3.629 -7.005 1.00 3.41 H new ATOM 12 N GLU A 2 -1.556 -4.926 -3.467 1.00 5.34 N ATOM 13 CA GLU A 2 -0.230 -5.303 -2.993 1.00 10.20 C ATOM 14 C GLU A 2 0.793 -5.231 -4.123 1.00 23.23 C ATOM 15 O GLU A 2 0.625 -5.859 -5.167 1.00 11.41 O ATOM 16 CB GLU A 2 -0.256 -6.715 -2.405 1.00 4.43 C ATOM 17 CG GLU A 2 -0.850 -6.781 -1.007 1.00 63.53 C ATOM 18 CD GLU A 2 -1.028 -8.205 -0.516 1.00 51.03 C ATOM 19 OE1 GLU A 2 -0.455 -9.123 -1.139 1.00 43.31 O ATOM 20 OE2 GLU A 2 -1.739 -8.400 0.492 1.00 33.35 O1- ATOM 0 H GLU A 2 -2.019 -5.637 -4.033 1.00 5.34 H new ATOM 0 HA GLU A 2 0.063 -4.598 -2.215 1.00 10.20 H new ATOM 0 HB2 GLU A 2 -0.830 -7.364 -3.066 1.00 4.43 H new ATOM 0 HB3 GLU A 2 0.761 -7.107 -2.378 1.00 4.43 H new ATOM 0 HG2 GLU A 2 -0.204 -6.240 -0.316 1.00 63.53 H new ATOM 0 HG3 GLU A 2 -1.816 -6.275 -1.002 1.00 63.53 H new ATOM 27 N ASP A 3 1.852 -4.459 -3.905 1.00 63.24 N ATOM 28 CA ASP A 3 2.903 -4.303 -4.903 1.00 45.13 C ATOM 29 C ASP A 3 3.939 -5.416 -4.780 1.00 41.00 C ATOM 30 O ASP A 3 4.877 -5.321 -3.989 1.00 13.30 O ATOM 31 CB ASP A 3 3.581 -2.940 -4.753 1.00 74.34 C ATOM 32 CG ASP A 3 2.711 -1.803 -5.252 1.00 45.05 C ATOM 33 OD1 ASP A 3 1.812 -2.062 -6.079 1.00 21.43 O ATOM 34 OD2 ASP A 3 2.929 -0.654 -4.814 1.00 55.11 O1- ATOM 0 H ASP A 3 2.005 -3.931 -3.046 1.00 63.24 H new ATOM 0 HA ASP A 3 2.444 -4.365 -5.890 1.00 45.13 H new ATOM 0 HB2 ASP A 3 3.826 -2.773 -3.704 1.00 74.34 H new ATOM 0 HB3 ASP A 3 4.522 -2.943 -5.304 1.00 74.34 H new ATOM 39 N CYS A 4 3.761 -6.472 -5.566 1.00 63.21 N ATOM 40 CA CYS A 4 4.678 -7.605 -5.545 1.00 71.44 C ATOM 41 C CYS A 4 5.080 -8.007 -6.962 1.00 30.33 C ATOM 42 O CYS A 4 4.343 -7.767 -7.919 1.00 13.04 O ATOM 43 CB CYS A 4 4.036 -8.795 -4.829 1.00 34.24 C ATOM 44 SG CYS A 4 2.368 -9.212 -5.430 1.00 75.11 S ATOM 0 H CYS A 4 2.989 -6.567 -6.226 1.00 63.21 H new ATOM 0 HA CYS A 4 5.575 -7.304 -5.003 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.681 -9.666 -4.945 1.00 34.24 H new ATOM 0 HB3 CYS A 4 3.983 -8.578 -3.762 1.00 34.24 H new ATOM 49 N LEU A 5 6.251 -8.619 -7.087 1.00 74.35 N ATOM 50 CA LEU A 5 6.752 -9.055 -8.386 1.00 5.03 C ATOM 51 C LEU A 5 5.798 -10.058 -9.029 1.00 34.41 C ATOM 52 O LEU A 5 4.782 -10.426 -8.442 1.00 14.14 O ATOM 53 CB LEU A 5 8.141 -9.679 -8.237 1.00 35.53 C ATOM 54 CG LEU A 5 9.322 -8.709 -8.293 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.547 -9.321 -7.632 1.00 44.22 C ATOM 56 CD2 LEU A 5 9.627 -8.323 -9.733 1.00 31.32 C ATOM 0 H LEU A 5 6.872 -8.825 -6.305 1.00 74.35 H new ATOM 0 HA LEU A 5 6.821 -8.180 -9.033 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.178 -10.211 -7.286 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.270 -10.423 -9.024 1.00 35.53 H new ATOM 0 HG LEU A 5 9.052 -7.806 -7.745 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.377 -8.617 -7.681 1.00 44.22 H new ATOM 0 HD12 LEU A 5 10.324 -9.546 -6.589 1.00 44.22 H new ATOM 0 HD13 LEU A 5 10.820 -10.240 -8.151 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.470 -7.632 -9.754 1.00 31.32 H new ATOM 0 HD22 LEU A 5 9.876 -9.217 -10.304 1.00 31.32 H new ATOM 0 HD23 LEU A 5 8.753 -7.843 -10.174 1.00 31.32 H new ATOM 68 N GLY A 6 6.135 -10.497 -10.238 1.00 13.12 N ATOM 69 CA GLY A 6 5.300 -11.454 -10.939 1.00 64.11 C ATOM 70 C GLY A 6 5.908 -12.842 -10.968 1.00 22.12 C ATOM 71 O GLY A 6 6.937 -13.089 -10.340 1.00 4.04 O ATOM 0 H GLY A 6 6.972 -10.207 -10.744 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.322 -11.499 -10.459 1.00 64.11 H new ATOM 0 HA3 GLY A 6 5.138 -11.110 -11.961 1.00 64.11 H new ATOM 75 N TRP A 7 5.270 -13.749 -11.698 1.00 63.31 N ATOM 76 CA TRP A 7 5.754 -15.122 -11.805 1.00 50.54 C ATOM 77 C TRP A 7 6.945 -15.207 -12.753 1.00 42.31 C ATOM 78 O TRP A 7 7.843 -16.026 -12.563 1.00 4.31 O ATOM 79 CB TRP A 7 4.634 -16.043 -12.289 1.00 22.32 C ATOM 80 CG TRP A 7 4.170 -15.734 -13.680 1.00 33.10 C ATOM 81 CD1 TRP A 7 4.720 -16.184 -14.847 1.00 4.31 C ATOM 82 CD2 TRP A 7 3.063 -14.904 -14.051 1.00 14.21 C ATOM 83 NE1 TRP A 7 4.021 -15.685 -15.919 1.00 3.11 N ATOM 84 CE2 TRP A 7 3.000 -14.897 -15.458 1.00 61.34 C ATOM 85 CE3 TRP A 7 2.119 -14.168 -13.330 1.00 20.31 C ATOM 86 CZ2 TRP A 7 2.030 -14.182 -16.156 1.00 42.14 C ATOM 87 CZ3 TRP A 7 1.157 -13.458 -14.023 1.00 42.23 C ATOM 88 CH2 TRP A 7 1.118 -13.470 -15.424 1.00 34.51 C ATOM 0 H TRP A 7 4.417 -13.560 -12.225 1.00 63.31 H new ATOM 0 HA TRP A 7 6.078 -15.445 -10.816 1.00 50.54 H new ATOM 0 HB2 TRP A 7 4.980 -17.076 -12.250 1.00 22.32 H new ATOM 0 HB3 TRP A 7 3.788 -15.965 -11.606 1.00 22.32 H new ATOM 0 HD1 TRP A 7 5.578 -16.836 -14.916 1.00 4.31 H new ATOM 0 HE1 TRP A 7 4.229 -15.871 -16.900 1.00 3.11 H new ATOM 0 HE3 TRP A 7 2.141 -14.154 -12.250 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 1.998 -14.189 -17.236 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 0.423 -12.885 -13.476 1.00 42.23 H new ATOM 0 HH2 TRP A 7 0.353 -12.906 -15.937 1.00 34.51 H new ATOM 99 N ALA A 8 6.945 -14.356 -13.773 1.00 42.35 N ATOM 100 CA ALA A 8 8.027 -14.333 -14.749 1.00 21.41 C ATOM 101 C ALA A 8 9.066 -13.274 -14.394 1.00 62.40 C ATOM 102 O ALA A 8 9.727 -12.722 -15.272 1.00 64.32 O ATOM 103 CB ALA A 8 7.475 -14.086 -16.145 1.00 43.33 C ATOM 0 H ALA A 8 6.207 -13.673 -13.945 1.00 42.35 H new ATOM 0 HA ALA A 8 8.518 -15.306 -14.731 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.295 -14.071 -16.863 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.778 -14.882 -16.407 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.957 -13.127 -16.167 1.00 43.33 H new ATOM 109 N SER A 9 9.203 -12.997 -13.101 1.00 22.43 N ATOM 110 CA SER A 9 10.158 -12.002 -12.631 1.00 5.15 C ATOM 111 C SER A 9 11.358 -12.670 -11.966 1.00 0.41 C ATOM 112 O SER A 9 11.276 -13.815 -11.519 1.00 24.12 O ATOM 113 CB SER A 9 9.484 -11.043 -11.646 1.00 25.31 C ATOM 114 OG SER A 9 8.453 -10.305 -12.278 1.00 53.42 O ATOM 0 H SER A 9 8.665 -13.448 -12.361 1.00 22.43 H new ATOM 0 HA SER A 9 10.511 -11.438 -13.494 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.072 -11.607 -10.809 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.226 -10.359 -11.235 1.00 25.31 H new ATOM 0 HG SER A 9 8.397 -9.412 -11.877 1.00 53.42 H new ATOM 120 N ARG A 10 12.471 -11.947 -11.905 1.00 50.11 N ATOM 121 CA ARG A 10 13.689 -12.471 -11.297 1.00 34.34 C ATOM 122 C ARG A 10 13.701 -12.210 -9.793 1.00 72.10 C ATOM 123 O ARG A 10 13.021 -11.307 -9.303 1.00 31.13 O ATOM 124 CB ARG A 10 14.921 -11.837 -11.945 1.00 33.42 C ATOM 125 CG ARG A 10 15.059 -10.349 -11.665 1.00 13.14 C ATOM 126 CD ARG A 10 15.878 -10.093 -10.410 1.00 44.41 C ATOM 127 NE ARG A 10 16.485 -8.764 -10.414 1.00 11.22 N ATOM 128 CZ ARG A 10 17.540 -8.440 -11.153 1.00 12.24 C ATOM 129 NH1 ARG A 10 18.102 -9.344 -11.944 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 18.034 -7.210 -11.102 1.00 12.20 N ATOM 0 H ARG A 10 12.555 -10.998 -12.269 1.00 50.11 H new ATOM 0 HA ARG A 10 13.714 -13.548 -11.462 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.814 -12.350 -11.587 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.875 -11.993 -13.023 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.533 -9.860 -12.516 1.00 13.14 H new ATOM 0 HG3 ARG A 10 14.070 -9.905 -11.552 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.239 -10.197 -9.533 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.660 -10.848 -10.327 1.00 44.41 H new ATOM 0 HE ARG A 10 16.076 -8.046 -9.816 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.724 -10.290 -11.986 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.912 -9.093 -12.511 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.604 -6.512 -10.495 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.844 -6.962 -11.670 1.00 12.20 H new ATOM 144 N CYS A 11 14.476 -13.006 -9.065 1.00 65.31 N ATOM 145 CA CYS A 11 14.576 -12.864 -7.618 1.00 73.31 C ATOM 146 C CYS A 11 15.666 -13.773 -7.056 1.00 31.33 C ATOM 147 O CYS A 11 16.192 -14.635 -7.758 1.00 31.22 O ATOM 148 CB CYS A 11 13.235 -13.188 -6.958 1.00 34.22 C ATOM 149 SG CYS A 11 12.804 -14.957 -6.980 1.00 75.14 S ATOM 0 H CYS A 11 15.045 -13.758 -9.454 1.00 65.31 H new ATOM 0 HA CYS A 11 14.841 -11.830 -7.397 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.258 -12.844 -5.924 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.449 -12.627 -7.463 1.00 34.22 H new ATOM 154 N SER A 12 15.997 -13.573 -5.784 1.00 0.14 N ATOM 155 CA SER A 12 17.025 -14.373 -5.128 1.00 52.12 C ATOM 156 C SER A 12 16.459 -15.088 -3.905 1.00 40.24 C ATOM 157 O SER A 12 15.420 -14.714 -3.361 1.00 64.52 O ATOM 158 CB SER A 12 18.203 -13.488 -4.715 1.00 31.51 C ATOM 159 OG SER A 12 19.165 -13.402 -5.752 1.00 44.41 O ATOM 0 H SER A 12 15.569 -12.865 -5.188 1.00 0.14 H new ATOM 0 HA SER A 12 17.374 -15.124 -5.837 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.842 -12.490 -4.466 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.668 -13.893 -3.816 1.00 31.51 H new ATOM 0 HG SER A 12 19.906 -12.830 -5.464 1.00 44.41 H new ATOM 165 N PRO A 13 17.158 -16.144 -3.462 1.00 24.32 N ATOM 166 CA PRO A 13 16.745 -16.934 -2.299 1.00 60.42 C ATOM 167 C PRO A 13 16.893 -16.164 -0.992 1.00 71.01 C ATOM 168 O PRO A 13 16.223 -16.462 -0.003 1.00 74.03 O ATOM 169 CB PRO A 13 17.702 -18.129 -2.326 1.00 4.45 C ATOM 170 CG PRO A 13 18.908 -17.635 -3.047 1.00 53.31 C ATOM 171 CD PRO A 13 18.406 -16.645 -4.062 1.00 1.04 C ATOM 0 HA PRO A 13 15.692 -17.211 -2.347 1.00 60.42 H new ATOM 0 HB2 PRO A 13 17.952 -18.459 -1.317 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.256 -18.981 -2.839 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.610 -17.166 -2.358 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.437 -18.456 -3.531 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.123 -15.841 -4.228 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.226 -17.116 -5.028 1.00 1.04 H new ATOM 179 N LYS A 14 17.775 -15.170 -0.993 1.00 72.01 N ATOM 180 CA LYS A 14 18.011 -14.354 0.192 1.00 72.32 C ATOM 181 C LYS A 14 17.036 -13.181 0.248 1.00 63.30 C ATOM 182 O LYS A 14 16.602 -12.773 1.324 1.00 12.54 O ATOM 183 CB LYS A 14 19.450 -13.834 0.202 1.00 14.54 C ATOM 184 CG LYS A 14 19.778 -12.928 -0.972 1.00 61.00 C ATOM 185 CD LYS A 14 21.274 -12.871 -1.232 1.00 45.10 C ATOM 186 CE LYS A 14 21.658 -11.618 -2.004 1.00 32.43 C ATOM 187 NZ LYS A 14 21.573 -11.826 -3.476 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.339 -14.910 -1.802 1.00 72.01 H new ATOM 0 HA LYS A 14 17.851 -14.980 1.070 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.624 -13.289 1.130 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.134 -14.683 0.197 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.266 -13.288 -1.865 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.404 -11.924 -0.773 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.810 -12.894 -0.283 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.581 -13.754 -1.793 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.001 -10.798 -1.715 1.00 32.43 H new ATOM 0 HE3 LYS A 14 22.673 -11.323 -1.737 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 21.842 -10.949 -3.967 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 22.218 -12.592 -3.756 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 20.599 -12.082 -3.735 1.00 64.13 H new ATOM 201 N ASN A 15 16.696 -12.645 -0.919 1.00 73.33 N ATOM 202 CA ASN A 15 15.772 -11.520 -1.003 1.00 14.32 C ATOM 203 C ASN A 15 14.658 -11.803 -2.007 1.00 31.45 C ATOM 204 O ASN A 15 14.605 -11.200 -3.078 1.00 73.52 O ATOM 205 CB ASN A 15 16.520 -10.246 -1.402 1.00 20.35 C ATOM 206 CG ASN A 15 17.346 -9.681 -0.263 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.961 -9.770 0.902 1.00 4.04 O ATOM 208 ND2 ASN A 15 18.490 -9.094 -0.597 1.00 75.12 N ATOM 0 H ASN A 15 17.046 -12.971 -1.820 1.00 73.33 H new ATOM 0 HA ASN A 15 15.324 -11.378 -0.020 1.00 14.32 H new ATOM 0 HB2 ASN A 15 17.172 -10.461 -2.249 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.803 -9.496 -1.734 1.00 20.35 H new ATOM 0 HD21 ASN A 15 19.088 -8.694 0.126 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.770 -9.043 -1.576 1.00 75.12 H new ATOM 215 N ASP A 16 13.771 -12.726 -1.652 1.00 24.31 N ATOM 216 CA ASP A 16 12.658 -13.090 -2.521 1.00 0.44 C ATOM 217 C ASP A 16 11.398 -12.317 -2.142 1.00 51.11 C ATOM 218 O ASP A 16 10.787 -12.574 -1.104 1.00 12.13 O ATOM 219 CB ASP A 16 12.391 -14.594 -2.440 1.00 11.43 C ATOM 220 CG ASP A 16 11.043 -14.975 -3.021 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.418 -15.922 -2.500 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.612 -14.325 -3.997 1.00 42.24 O1- ATOM 0 H ASP A 16 13.801 -13.236 -0.769 1.00 24.31 H new ATOM 0 HA ASP A 16 12.928 -12.831 -3.545 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.177 -15.129 -2.973 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.438 -14.913 -1.399 1.00 11.43 H new ATOM 227 N LYS A 17 11.015 -11.369 -2.990 1.00 23.35 N ATOM 228 CA LYS A 17 9.829 -10.557 -2.745 1.00 42.15 C ATOM 229 C LYS A 17 8.803 -10.743 -3.858 1.00 51.55 C ATOM 230 O LYS A 17 8.412 -9.785 -4.524 1.00 62.31 O ATOM 231 CB LYS A 17 10.211 -9.079 -2.632 1.00 23.24 C ATOM 232 CG LYS A 17 11.423 -8.830 -1.751 1.00 75.45 C ATOM 233 CD LYS A 17 12.709 -8.835 -2.560 1.00 63.25 C ATOM 234 CE LYS A 17 13.054 -7.442 -3.065 1.00 34.24 C ATOM 235 NZ LYS A 17 13.480 -6.540 -1.958 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.509 -11.144 -3.854 1.00 23.35 H new ATOM 0 HA LYS A 17 9.384 -10.884 -1.805 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.410 -8.687 -3.629 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.362 -8.522 -2.234 1.00 23.24 H new ATOM 0 HG2 LYS A 17 11.315 -7.871 -1.244 1.00 75.45 H new ATOM 0 HG3 LYS A 17 11.475 -9.596 -0.977 1.00 75.45 H new ATOM 0 HD2 LYS A 17 13.526 -9.213 -1.945 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.606 -9.515 -3.406 1.00 63.25 H new ATOM 0 HE2 LYS A 17 13.852 -7.511 -3.805 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.188 -7.014 -3.569 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 14.017 -5.740 -2.349 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.641 -6.183 -1.459 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 14.080 -7.067 -1.292 1.00 14.50 H new ATOM 249 N CYS A 18 8.368 -11.984 -4.055 1.00 5.25 N ATOM 250 CA CYS A 18 7.387 -12.298 -5.086 1.00 75.04 C ATOM 251 C CYS A 18 6.046 -12.675 -4.464 1.00 70.24 C ATOM 252 O CYS A 18 5.983 -13.112 -3.315 1.00 33.01 O ATOM 253 CB CYS A 18 7.892 -13.441 -5.970 1.00 20.31 C ATOM 254 SG CYS A 18 8.875 -12.894 -7.403 1.00 55.44 S ATOM 0 H CYS A 18 8.681 -12.789 -3.513 1.00 5.25 H new ATOM 0 HA CYS A 18 7.245 -11.409 -5.700 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.497 -14.115 -5.364 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.037 -14.015 -6.327 1.00 20.31 H new ATOM 259 N CYS A 19 4.975 -12.503 -5.232 1.00 73.24 N ATOM 260 CA CYS A 19 3.634 -12.824 -4.758 1.00 63.43 C ATOM 261 C CYS A 19 3.581 -14.244 -4.200 1.00 52.23 C ATOM 262 O CYS A 19 4.436 -15.082 -4.484 1.00 22.54 O ATOM 263 CB CYS A 19 2.619 -12.673 -5.894 1.00 61.42 C ATOM 264 SG CYS A 19 1.863 -11.019 -5.999 1.00 33.31 S ATOM 0 H CYS A 19 5.010 -12.143 -6.186 1.00 73.24 H new ATOM 0 HA CYS A 19 3.381 -12.127 -3.959 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.112 -12.896 -6.840 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.830 -13.414 -5.763 1.00 61.42 H new ATOM 269 N PRO A 20 2.552 -14.520 -3.385 1.00 55.32 N ATOM 270 CA PRO A 20 2.360 -15.837 -2.769 1.00 64.03 C ATOM 271 C PRO A 20 1.967 -16.901 -3.789 1.00 53.22 C ATOM 272 O PRO A 20 1.821 -16.613 -4.975 1.00 4.23 O ATOM 273 CB PRO A 20 1.221 -15.601 -1.775 1.00 1.15 C ATOM 274 CG PRO A 20 0.471 -14.438 -2.326 1.00 72.13 C ATOM 275 CD PRO A 20 1.494 -13.568 -3.003 1.00 53.44 C ATOM 0 HA PRO A 20 3.275 -16.210 -2.308 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.582 -16.480 -1.690 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.604 -15.388 -0.777 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.292 -14.765 -3.032 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.041 -13.893 -1.533 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.077 -13.060 -3.873 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.871 -12.795 -2.333 1.00 53.44 H new ATOM 283 N ASN A 21 1.797 -18.132 -3.316 1.00 0.34 N ATOM 284 CA ASN A 21 1.421 -19.239 -4.187 1.00 31.11 C ATOM 285 C ASN A 21 2.505 -19.507 -5.226 1.00 11.01 C ATOM 286 O ASN A 21 2.226 -20.017 -6.312 1.00 61.11 O ATOM 287 CB ASN A 21 0.093 -18.939 -4.883 1.00 21.30 C ATOM 288 CG ASN A 21 -0.606 -20.197 -5.363 1.00 21.31 C ATOM 289 OD1 ASN A 21 -0.459 -20.602 -6.516 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.373 -20.821 -4.476 1.00 70.15 N ATOM 0 H ASN A 21 1.914 -18.387 -2.335 1.00 0.34 H new ATOM 0 HA ASN A 21 1.307 -20.131 -3.571 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.561 -18.403 -4.196 1.00 21.30 H new ATOM 0 HB3 ASN A 21 0.272 -18.280 -5.732 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.869 -21.672 -4.740 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.466 -20.449 -3.531 1.00 70.15 H new ATOM 297 N TYR A 22 3.741 -19.158 -4.887 1.00 51.04 N ATOM 298 CA TYR A 22 4.867 -19.358 -5.791 1.00 1.12 C ATOM 299 C TYR A 22 6.077 -19.907 -5.042 1.00 52.41 C ATOM 300 O TYR A 22 6.033 -20.107 -3.828 1.00 62.51 O ATOM 301 CB TYR A 22 5.234 -18.043 -6.481 1.00 61.10 C ATOM 302 CG TYR A 22 4.211 -17.586 -7.496 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.714 -18.460 -8.455 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.740 -16.278 -7.495 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.779 -18.046 -9.384 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.804 -15.855 -8.420 1.00 21.41 C ATOM 307 CZ TYR A 22 2.328 -16.743 -9.362 1.00 34.11 C ATOM 308 OH TYR A 22 1.397 -16.327 -10.286 1.00 55.13 O ATOM 0 H TYR A 22 3.988 -18.735 -3.992 1.00 51.04 H new ATOM 0 HA TYR A 22 4.569 -20.086 -6.546 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.355 -17.267 -5.725 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.198 -18.159 -6.976 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.065 -19.481 -8.475 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.112 -15.581 -6.759 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.404 -18.739 -10.123 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.448 -14.836 -8.405 1.00 21.41 H new ATOM 0 HH TYR A 22 1.184 -15.383 -10.133 1.00 55.13 H new ATOM 318 N LYS A 23 7.159 -20.150 -5.775 1.00 54.25 N ATOM 319 CA LYS A 23 8.383 -20.674 -5.183 1.00 45.31 C ATOM 320 C LYS A 23 9.611 -20.152 -5.921 1.00 22.33 C ATOM 321 O LYS A 23 9.890 -20.558 -7.049 1.00 40.30 O ATOM 322 CB LYS A 23 8.373 -22.205 -5.209 1.00 73.10 C ATOM 323 CG LYS A 23 9.174 -22.838 -4.084 1.00 15.21 C ATOM 324 CD LYS A 23 8.457 -22.714 -2.751 1.00 24.44 C ATOM 325 CE LYS A 23 9.333 -23.190 -1.601 1.00 3.21 C ATOM 326 NZ LYS A 23 8.528 -23.536 -0.396 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.212 -19.992 -6.781 1.00 54.25 H new ATOM 0 HA LYS A 23 8.430 -20.334 -4.148 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.342 -22.554 -5.151 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.772 -22.546 -6.164 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.348 -23.890 -4.308 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.151 -22.360 -4.018 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.170 -21.675 -2.586 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.537 -23.298 -2.775 1.00 24.44 H new ATOM 0 HE2 LYS A 23 9.906 -24.062 -1.918 1.00 3.21 H new ATOM 0 HE3 LYS A 23 10.052 -22.412 -1.346 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 9.161 -23.856 0.365 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.001 -22.698 -0.078 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 7.859 -24.297 -0.632 1.00 45.31 H new ATOM 340 N CYS A 24 10.345 -19.251 -5.276 1.00 62.15 N ATOM 341 CA CYS A 24 11.544 -18.672 -5.870 1.00 54.24 C ATOM 342 C CYS A 24 12.534 -19.764 -6.267 1.00 11.13 C ATOM 343 O CYS A 24 13.018 -20.516 -5.421 1.00 75.22 O ATOM 344 CB CYS A 24 12.206 -17.701 -4.890 1.00 41.15 C ATOM 345 SG CYS A 24 13.244 -16.434 -5.688 1.00 25.54 S ATOM 0 H CYS A 24 10.130 -18.906 -4.341 1.00 62.15 H new ATOM 0 HA CYS A 24 11.249 -18.128 -6.767 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.430 -17.205 -4.306 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.818 -18.269 -4.190 1.00 41.15 H new ATOM 350 N SER A 25 12.830 -19.844 -7.560 1.00 32.52 N ATOM 351 CA SER A 25 13.758 -20.845 -8.071 1.00 1.12 C ATOM 352 C SER A 25 15.180 -20.294 -8.118 1.00 34.44 C ATOM 353 O SER A 25 15.486 -19.401 -8.907 1.00 4.33 O ATOM 354 CB SER A 25 13.332 -21.303 -9.468 1.00 12.42 C ATOM 355 OG SER A 25 14.265 -22.218 -10.013 1.00 23.12 O ATOM 0 H SER A 25 12.440 -19.227 -8.273 1.00 32.52 H new ATOM 0 HA SER A 25 13.739 -21.699 -7.394 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.348 -21.770 -9.416 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.240 -20.438 -10.125 1.00 12.42 H new ATOM 0 HG SER A 25 13.968 -22.496 -10.905 1.00 23.12 H new ATOM 361 N SER A 26 16.045 -20.833 -7.264 1.00 52.34 N ATOM 362 CA SER A 26 17.434 -20.394 -7.204 1.00 21.21 C ATOM 363 C SER A 26 18.197 -20.829 -8.453 1.00 34.35 C ATOM 364 O SER A 26 19.278 -20.318 -8.743 1.00 13.44 O ATOM 365 CB SER A 26 18.116 -20.956 -5.955 1.00 74.32 C ATOM 366 OG SER A 26 17.267 -20.860 -4.824 1.00 45.15 O ATOM 0 H SER A 26 15.808 -21.574 -6.604 1.00 52.34 H new ATOM 0 HA SER A 26 17.442 -19.305 -7.155 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.387 -21.998 -6.123 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.042 -20.412 -5.766 1.00 74.32 H new ATOM 0 HG SER A 26 17.725 -21.227 -4.039 1.00 45.15 H new ATOM 372 N LYS A 27 17.624 -21.775 -9.188 1.00 3.33 N ATOM 373 CA LYS A 27 18.247 -22.279 -10.406 1.00 11.51 C ATOM 374 C LYS A 27 18.342 -21.184 -11.462 1.00 70.43 C ATOM 375 O LYS A 27 19.434 -20.844 -11.921 1.00 4.43 O ATOM 376 CB LYS A 27 17.450 -23.464 -10.957 1.00 73.31 C ATOM 377 CG LYS A 27 17.820 -24.794 -10.322 1.00 63.31 C ATOM 378 CD LYS A 27 17.082 -25.012 -9.012 1.00 11.12 C ATOM 379 CE LYS A 27 17.734 -26.105 -8.180 1.00 54.41 C ATOM 380 NZ LYS A 27 19.031 -25.661 -7.598 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.729 -22.209 -8.962 1.00 3.33 H new ATOM 0 HA LYS A 27 19.256 -22.609 -10.158 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.387 -23.280 -10.801 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.608 -23.528 -12.034 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.586 -25.605 -11.012 1.00 63.31 H new ATOM 0 HG3 LYS A 27 18.895 -24.827 -10.145 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.065 -24.082 -8.444 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.045 -25.279 -9.217 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.059 -26.402 -7.378 1.00 54.41 H new ATOM 0 HE3 LYS A 27 17.897 -26.986 -8.801 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 19.318 -26.320 -6.846 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 19.758 -25.646 -8.341 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 18.924 -24.707 -7.199 1.00 44.32 H new ATOM 394 N ASP A 28 17.195 -20.633 -11.843 1.00 70.12 N ATOM 395 CA ASP A 28 17.150 -19.572 -12.843 1.00 12.34 C ATOM 396 C ASP A 28 16.885 -18.220 -12.190 1.00 30.23 C ATOM 397 O ASP A 28 16.610 -17.232 -12.873 1.00 2.20 O ATOM 398 CB ASP A 28 16.071 -19.870 -13.885 1.00 23.31 C ATOM 399 CG ASP A 28 16.651 -20.366 -15.195 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.204 -19.892 -16.260 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.554 -21.228 -15.155 1.00 74.32 O1- ATOM 0 H ASP A 28 16.283 -20.903 -11.474 1.00 70.12 H new ATOM 0 HA ASP A 28 18.120 -19.531 -13.338 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.384 -20.618 -13.489 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.488 -18.967 -14.068 1.00 23.31 H new ATOM 406 N LEU A 29 16.970 -18.182 -10.865 1.00 12.24 N ATOM 407 CA LEU A 29 16.738 -16.950 -10.118 1.00 14.53 C ATOM 408 C LEU A 29 15.413 -16.310 -10.522 1.00 31.13 C ATOM 409 O LEU A 29 15.317 -15.089 -10.651 1.00 63.14 O ATOM 410 CB LEU A 29 17.885 -15.966 -10.350 1.00 14.51 C ATOM 411 CG LEU A 29 19.272 -16.436 -9.910 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.343 -15.474 -10.401 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.333 -16.576 -8.397 1.00 71.40 C ATOM 0 H LEU A 29 17.198 -18.990 -10.285 1.00 12.24 H new ATOM 0 HA LEU A 29 16.691 -17.200 -9.058 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.924 -15.729 -11.413 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.654 -15.039 -9.825 1.00 14.51 H new ATOM 0 HG LEU A 29 19.460 -17.414 -10.353 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.323 -15.825 -10.078 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.316 -15.424 -11.490 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.159 -14.482 -9.988 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.327 -16.911 -8.102 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.123 -15.612 -7.934 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.592 -17.305 -8.069 1.00 71.40 H new ATOM 425 N TRP A 30 14.396 -17.141 -10.718 1.00 32.21 N ATOM 426 CA TRP A 30 13.077 -16.655 -11.105 1.00 53.11 C ATOM 427 C TRP A 30 11.986 -17.320 -10.273 1.00 14.33 C ATOM 428 O TRP A 30 12.138 -18.458 -9.827 1.00 3.31 O ATOM 429 CB TRP A 30 12.830 -16.915 -12.592 1.00 44.30 C ATOM 430 CG TRP A 30 12.492 -18.343 -12.898 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.205 -19.449 -12.537 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.355 -18.816 -13.628 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.581 -20.583 -12.999 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.443 -20.222 -13.671 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.271 -18.190 -14.249 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.489 -21.007 -14.310 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.324 -18.972 -14.883 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.437 -20.368 -14.909 1.00 2.33 C ATOM 0 H TRP A 30 14.459 -18.154 -10.615 1.00 32.21 H new ATOM 0 HA TRP A 30 13.045 -15.581 -10.921 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.017 -16.275 -12.935 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.719 -16.631 -13.156 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.125 -19.435 -11.971 1.00 70.05 H new ATOM 0 HE1 TRP A 30 12.912 -21.538 -12.864 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.175 -17.114 -14.234 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.575 -22.083 -14.333 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.482 -18.499 -15.367 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.680 -20.951 -15.411 1.00 2.33 H new ATOM 449 N CYS A 31 10.885 -16.605 -10.066 1.00 52.24 N ATOM 450 CA CYS A 31 9.768 -17.126 -9.287 1.00 15.54 C ATOM 451 C CYS A 31 9.077 -18.267 -10.025 1.00 65.10 C ATOM 452 O CYS A 31 8.455 -18.062 -11.067 1.00 65.15 O ATOM 453 CB CYS A 31 8.763 -16.011 -8.990 1.00 31.53 C ATOM 454 SG CYS A 31 9.517 -14.476 -8.364 1.00 20.04 S ATOM 0 H CYS A 31 10.743 -15.662 -10.428 1.00 52.24 H new ATOM 0 HA CYS A 31 10.161 -17.511 -8.346 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.208 -15.785 -9.900 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.041 -16.373 -8.258 1.00 31.53 H new ATOM 459 N LYS A 32 9.189 -19.472 -9.477 1.00 72.54 N ATOM 460 CA LYS A 32 8.573 -20.649 -10.080 1.00 32.34 C ATOM 461 C LYS A 32 7.200 -20.917 -9.473 1.00 33.23 C ATOM 462 O LYS A 32 6.767 -20.213 -8.559 1.00 31.12 O ATOM 463 CB LYS A 32 9.473 -21.873 -9.894 1.00 55.02 C ATOM 464 CG LYS A 32 10.378 -22.149 -11.081 1.00 75.53 C ATOM 465 CD LYS A 32 10.885 -23.582 -11.075 1.00 62.23 C ATOM 466 CE LYS A 32 11.328 -24.023 -12.462 1.00 11.23 C ATOM 467 NZ LYS A 32 11.516 -25.497 -12.542 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.701 -19.660 -8.615 1.00 72.54 H new ATOM 0 HA LYS A 32 8.448 -20.456 -11.145 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.087 -21.730 -9.005 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.849 -22.748 -9.713 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.834 -21.958 -12.006 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.224 -21.463 -11.062 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.720 -23.671 -10.380 1.00 62.23 H new ATOM 0 HD3 LYS A 32 10.099 -24.246 -10.715 1.00 62.23 H new ATOM 0 HE2 LYS A 32 10.585 -23.711 -13.196 1.00 11.23 H new ATOM 0 HE3 LYS A 32 12.262 -23.523 -12.721 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 11.818 -25.757 -13.503 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.243 -25.792 -11.859 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.619 -25.974 -12.320 1.00 60.44 H new ATOM 481 N TYR A 33 6.521 -21.938 -9.985 1.00 42.53 N ATOM 482 CA TYR A 33 5.196 -22.297 -9.493 1.00 13.01 C ATOM 483 C TYR A 33 5.297 -23.225 -8.286 1.00 25.31 C ATOM 484 O TYR A 33 6.222 -24.030 -8.182 1.00 63.32 O ATOM 485 CB TYR A 33 4.383 -22.968 -10.601 1.00 71.53 C ATOM 486 CG TYR A 33 2.892 -22.753 -10.472 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.362 -21.474 -10.357 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.013 -23.829 -10.464 1.00 3.42 C ATOM 489 CE1 TYR A 33 1.000 -21.272 -10.239 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.649 -23.637 -10.349 1.00 30.42 C ATOM 491 CZ TYR A 33 0.149 -22.357 -10.236 1.00 65.33 C ATOM 492 OH TYR A 33 -1.209 -22.161 -10.118 1.00 74.12 O ATOM 0 H TYR A 33 6.866 -22.531 -10.740 1.00 42.53 H new ATOM 0 HA TYR A 33 4.690 -21.383 -9.184 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.715 -22.585 -11.566 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.589 -24.038 -10.594 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.026 -20.622 -10.360 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.402 -24.833 -10.549 1.00 3.42 H new ATOM 0 HE1 TYR A 33 0.605 -20.271 -10.150 1.00 54.04 H new ATOM 0 HE2 TYR A 33 -0.021 -24.484 -10.348 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.667 -23.027 -10.134 1.00 74.12 H new ATOM 502 N LYS A 34 4.336 -23.109 -7.376 1.00 22.44 N ATOM 503 CA LYS A 34 4.312 -23.937 -6.177 1.00 71.11 C ATOM 504 C LYS A 34 3.804 -25.339 -6.494 1.00 61.33 C ATOM 505 O LYS A 34 4.130 -26.301 -5.797 1.00 34.10 O ATOM 506 CB LYS A 34 3.429 -23.293 -5.105 1.00 63.35 C ATOM 507 CG LYS A 34 4.189 -22.888 -3.854 1.00 74.42 C ATOM 508 CD LYS A 34 3.346 -23.076 -2.604 1.00 23.11 C ATOM 509 CE LYS A 34 3.777 -24.306 -1.821 1.00 40.44 C ATOM 510 NZ LYS A 34 3.541 -24.144 -0.359 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.562 -22.448 -7.447 1.00 22.44 H new ATOM 0 HA LYS A 34 5.332 -24.016 -5.800 1.00 71.11 H new ATOM 0 HB2 LYS A 34 2.944 -22.412 -5.526 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.638 -23.991 -4.830 1.00 63.35 H new ATOM 0 HG2 LYS A 34 5.100 -23.481 -3.772 1.00 74.42 H new ATOM 0 HG3 LYS A 34 4.494 -21.845 -3.934 1.00 74.42 H new ATOM 0 HD2 LYS A 34 3.430 -22.193 -1.971 1.00 23.11 H new ATOM 0 HD3 LYS A 34 2.296 -23.170 -2.882 1.00 23.11 H new ATOM 0 HE2 LYS A 34 3.230 -25.177 -2.183 1.00 40.44 H new ATOM 0 HE3 LYS A 34 4.835 -24.497 -1.999 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 3.848 -25.004 0.140 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 4.083 -23.328 -0.008 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 2.528 -23.987 -0.186 1.00 14.12 H new ATOM 524 N ILE A 35 3.005 -25.449 -7.550 1.00 74.33 N ATOM 525 CA ILE A 35 2.455 -26.735 -7.961 1.00 41.21 C ATOM 526 C ILE A 35 3.295 -27.365 -9.067 1.00 13.22 C ATOM 527 O ILE A 35 3.661 -26.700 -10.036 1.00 64.34 O ATOM 528 CB ILE A 35 1.002 -26.594 -8.452 1.00 4.04 C ATOM 529 CG1 ILE A 35 0.154 -25.870 -7.405 1.00 51.21 C ATOM 530 CG2 ILE A 35 0.414 -27.963 -8.763 1.00 50.14 C ATOM 531 CD1 ILE A 35 0.074 -26.600 -6.082 1.00 21.34 C ATOM 0 H ILE A 35 2.724 -24.663 -8.136 1.00 74.33 H new ATOM 0 HA ILE A 35 2.473 -27.381 -7.083 1.00 41.21 H new ATOM 0 HB ILE A 35 0.999 -26.001 -9.367 1.00 4.04 H new ATOM 0 HG12 ILE A 35 0.569 -24.876 -7.238 1.00 51.21 H new ATOM 0 HG13 ILE A 35 -0.854 -25.733 -7.797 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -0.613 -27.848 -9.109 1.00 50.14 H new ATOM 0 HG22 ILE A 35 1.007 -28.445 -9.540 1.00 50.14 H new ATOM 0 HG23 ILE A 35 0.427 -28.578 -7.863 1.00 50.14 H new ATOM 0 HD11 ILE A 35 -0.543 -26.029 -5.388 1.00 21.34 H new ATOM 0 HD12 ILE A 35 -0.369 -27.584 -6.236 1.00 21.34 H new ATOM 0 HD13 ILE A 35 1.076 -26.713 -5.668 1.00 21.34 H new ATOM 543 N TRP A 36 3.594 -28.649 -8.916 1.00 0.52 N ATOM 544 CA TRP A 36 4.390 -29.370 -9.904 1.00 12.24 C ATOM 545 C TRP A 36 3.608 -29.560 -11.199 1.00 54.20 C ATOM 546 O TRP A 36 3.942 -28.975 -12.229 1.00 54.23 O ATOM 547 CB TRP A 36 4.821 -30.729 -9.350 1.00 60.11 C ATOM 548 CG TRP A 36 5.867 -30.630 -8.281 1.00 60.44 C ATOM 549 CD1 TRP A 36 5.666 -30.350 -6.960 1.00 14.53 C ATOM 550 CD2 TRP A 36 7.278 -30.810 -8.445 1.00 42.44 C ATOM 551 NE1 TRP A 36 6.867 -30.344 -6.293 1.00 13.11 N ATOM 552 CE2 TRP A 36 7.872 -30.624 -7.182 1.00 53.23 C ATOM 553 CE3 TRP A 36 8.098 -31.111 -9.537 1.00 73.23 C ATOM 554 CZ2 TRP A 36 9.245 -30.729 -6.982 1.00 12.44 C ATOM 555 CZ3 TRP A 36 9.462 -31.215 -9.337 1.00 34.21 C ATOM 556 CH2 TRP A 36 10.024 -31.025 -8.068 1.00 14.31 C ATOM 0 H TRP A 36 3.298 -29.213 -8.120 1.00 0.52 H new ATOM 0 HA TRP A 36 5.278 -28.776 -10.121 1.00 12.24 H new ATOM 0 HB2 TRP A 36 3.948 -31.243 -8.948 1.00 60.11 H new ATOM 0 HB3 TRP A 36 5.203 -31.342 -10.167 1.00 60.11 H new ATOM 0 HD1 TRP A 36 4.704 -30.161 -6.506 1.00 14.53 H new ATOM 0 HE1 TRP A 36 6.991 -30.161 -5.297 1.00 13.11 H new ATOM 0 HE3 TRP A 36 7.673 -31.260 -10.519 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 9.681 -30.582 -6.005 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 10.105 -31.447 -10.173 1.00 34.21 H new ATOM 0 HH2 TRP A 36 11.093 -31.114 -7.944 1.00 14.31 H new TER 567 TRP A 36