USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 272 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 29 SER OG : rot -30:sc= 0.166 USER MOD Set 1.2: A 31 SER OG : rot 63:sc= 0.251 USER MOD Set 2.1: A 17 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.17) USER MOD Set 2.2: A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.9! C(o=-13!,f=-17!) USER MOD Single : A 32 THR OG1 : rot 34:sc= 0.636 USER MOD Single : A 33 GLN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.619 -7.565 -7.527 1.00 0.00 N ATOM 2 CA GLY A 1 -4.162 -8.665 -6.752 1.00 0.00 C ATOM 3 C GLY A 1 -4.164 -8.379 -5.263 1.00 0.00 C ATOM 4 O GLY A 1 -3.702 -7.326 -4.826 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.329 -7.241 -8.214 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.370 -6.781 -6.890 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.768 -7.884 -8.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.181 -8.869 -7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.578 -9.565 -6.945 1.00 0.00 H new ATOM 8 N SER A 2 -4.687 -9.320 -4.483 1.00 0.00 N ATOM 9 CA SER A 2 -4.752 -9.162 -3.034 1.00 0.00 C ATOM 10 C SER A 2 -4.102 -10.348 -2.329 1.00 0.00 C ATOM 11 O SER A 2 -3.302 -10.174 -1.409 1.00 0.00 O ATOM 12 CB SER A 2 -6.207 -9.020 -2.581 1.00 0.00 C ATOM 13 OG SER A 2 -6.282 -8.664 -1.212 1.00 0.00 O ATOM 0 H SER A 2 -5.072 -10.199 -4.829 1.00 0.00 H new ATOM 0 HA SER A 2 -4.205 -8.258 -2.766 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.707 -8.263 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.736 -9.959 -2.745 1.00 0.00 H new ATOM 0 HG SER A 2 -7.222 -8.578 -0.947 1.00 0.00 H new ATOM 19 N SER A 3 -4.452 -11.553 -2.765 1.00 0.00 N ATOM 20 CA SER A 3 -3.905 -12.768 -2.174 1.00 0.00 C ATOM 21 C SER A 3 -2.469 -13.000 -2.636 1.00 0.00 C ATOM 22 O SER A 3 -2.231 -13.603 -3.680 1.00 0.00 O ATOM 23 CB SER A 3 -4.772 -13.974 -2.542 1.00 0.00 C ATOM 24 OG SER A 3 -4.236 -15.171 -2.004 1.00 0.00 O ATOM 0 H SER A 3 -5.112 -11.714 -3.526 1.00 0.00 H new ATOM 0 HA SER A 3 -3.904 -12.646 -1.091 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.785 -13.825 -2.168 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.842 -14.058 -3.626 1.00 0.00 H new ATOM 0 HG SER A 3 -4.809 -15.926 -2.252 1.00 0.00 H new ATOM 30 N GLY A 4 -1.515 -12.514 -1.846 1.00 0.00 N ATOM 31 CA GLY A 4 -0.115 -12.677 -2.189 1.00 0.00 C ATOM 32 C GLY A 4 0.305 -11.792 -3.346 1.00 0.00 C ATOM 33 O GLY A 4 0.062 -12.119 -4.508 1.00 0.00 O ATOM 0 H GLY A 4 -1.688 -12.011 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.499 -12.447 -1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.074 -13.719 -2.446 1.00 0.00 H new ATOM 37 N SER A 5 0.937 -10.666 -3.029 1.00 0.00 N ATOM 38 CA SER A 5 1.387 -9.728 -4.050 1.00 0.00 C ATOM 39 C SER A 5 2.903 -9.785 -4.211 1.00 0.00 C ATOM 40 O SER A 5 3.648 -9.455 -3.288 1.00 0.00 O ATOM 41 CB SER A 5 0.953 -8.305 -3.693 1.00 0.00 C ATOM 42 OG SER A 5 1.098 -7.434 -4.802 1.00 0.00 O ATOM 0 H SER A 5 1.149 -10.382 -2.073 1.00 0.00 H new ATOM 0 HA SER A 5 0.928 -10.013 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.086 -8.310 -3.364 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.550 -7.938 -2.858 1.00 0.00 H new ATOM 0 HG SER A 5 0.813 -6.531 -4.549 1.00 0.00 H new ATOM 48 N SER A 6 3.352 -10.206 -5.388 1.00 0.00 N ATOM 49 CA SER A 6 4.779 -10.310 -5.669 1.00 0.00 C ATOM 50 C SER A 6 5.227 -9.206 -6.623 1.00 0.00 C ATOM 51 O SER A 6 4.875 -9.208 -7.802 1.00 0.00 O ATOM 52 CB SER A 6 5.103 -11.680 -6.268 1.00 0.00 C ATOM 53 OG SER A 6 6.423 -12.079 -5.940 1.00 0.00 O ATOM 0 H SER A 6 2.748 -10.481 -6.163 1.00 0.00 H new ATOM 0 HA SER A 6 5.319 -10.195 -4.729 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.393 -12.420 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.989 -11.643 -7.351 1.00 0.00 H new ATOM 0 HG SER A 6 6.606 -12.958 -6.332 1.00 0.00 H new ATOM 59 N GLY A 7 6.008 -8.263 -6.103 1.00 0.00 N ATOM 60 CA GLY A 7 6.492 -7.167 -6.921 1.00 0.00 C ATOM 61 C GLY A 7 5.686 -5.898 -6.725 1.00 0.00 C ATOM 62 O GLY A 7 4.527 -5.822 -7.129 1.00 0.00 O ATOM 0 H GLY A 7 6.314 -8.239 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.537 -6.971 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.457 -7.458 -7.971 1.00 0.00 H new ATOM 66 N GLY A 8 6.302 -4.899 -6.100 1.00 0.00 N ATOM 67 CA GLY A 8 5.618 -3.642 -5.861 1.00 0.00 C ATOM 68 C GLY A 8 6.479 -2.648 -5.104 1.00 0.00 C ATOM 69 O GLY A 8 7.163 -1.821 -5.708 1.00 0.00 O ATOM 0 H GLY A 8 7.261 -4.938 -5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.320 -3.207 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.705 -3.830 -5.297 1.00 0.00 H new ATOM 73 N LEU A 9 6.446 -2.730 -3.778 1.00 0.00 N ATOM 74 CA LEU A 9 7.228 -1.830 -2.937 1.00 0.00 C ATOM 75 C LEU A 9 8.395 -2.568 -2.288 1.00 0.00 C ATOM 76 O LEU A 9 8.289 -3.735 -1.910 1.00 0.00 O ATOM 77 CB LEU A 9 6.339 -1.208 -1.858 1.00 0.00 C ATOM 78 CG LEU A 9 4.978 -0.692 -2.325 1.00 0.00 C ATOM 79 CD1 LEU A 9 4.108 -0.329 -1.132 1.00 0.00 C ATOM 80 CD2 LEU A 9 5.150 0.506 -3.247 1.00 0.00 C ATOM 0 H LEU A 9 5.887 -3.410 -3.263 1.00 0.00 H new ATOM 0 HA LEU A 9 7.630 -1.038 -3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.175 -1.951 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.882 -0.380 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 9 4.481 -1.486 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.143 0.036 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.957 -1.211 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.599 0.448 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.171 0.860 -3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.667 1.304 -2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.735 0.213 -4.119 1.00 0.00 H new ATOM 92 N PRO A 10 9.533 -1.873 -2.152 1.00 0.00 N ATOM 93 CA PRO A 10 10.740 -2.441 -1.546 1.00 0.00 C ATOM 94 C PRO A 10 10.586 -2.667 -0.047 1.00 0.00 C ATOM 95 O PRO A 10 9.631 -2.205 0.580 1.00 0.00 O ATOM 96 CB PRO A 10 11.808 -1.379 -1.819 1.00 0.00 C ATOM 97 CG PRO A 10 11.048 -0.106 -1.961 1.00 0.00 C ATOM 98 CD PRO A 10 9.729 -0.477 -2.580 1.00 0.00 C ATOM 0 HA PRO A 10 10.979 -3.422 -1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.527 -1.322 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.371 -1.607 -2.724 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.903 0.372 -0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.588 0.603 -2.589 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.924 0.168 -2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.756 -0.389 -3.666 1.00 0.00 H new ATOM 106 N PRO A 11 11.545 -3.393 0.546 1.00 0.00 N ATOM 107 CA PRO A 11 11.536 -3.697 1.981 1.00 0.00 C ATOM 108 C PRO A 11 11.807 -2.462 2.835 1.00 0.00 C ATOM 109 O PRO A 11 12.913 -1.923 2.831 1.00 0.00 O ATOM 110 CB PRO A 11 12.671 -4.712 2.135 1.00 0.00 C ATOM 111 CG PRO A 11 13.587 -4.434 0.994 1.00 0.00 C ATOM 112 CD PRO A 11 12.711 -3.976 -0.139 1.00 0.00 C ATOM 0 HA PRO A 11 10.566 -4.067 2.314 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.182 -4.592 3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.295 -5.734 2.100 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.317 -3.668 1.257 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.148 -5.327 0.717 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.217 -3.242 -0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.424 -4.805 -0.786 1.00 0.00 H new ATOM 120 N GLY A 12 10.789 -2.020 3.567 1.00 0.00 N ATOM 121 CA GLY A 12 10.938 -0.853 4.417 1.00 0.00 C ATOM 122 C GLY A 12 9.708 0.033 4.405 1.00 0.00 C ATOM 123 O GLY A 12 9.527 0.866 5.294 1.00 0.00 O ATOM 0 H GLY A 12 9.864 -2.449 3.587 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.140 -1.175 5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.802 -0.275 4.088 1.00 0.00 H new ATOM 127 N TRP A 13 8.863 -0.144 3.397 1.00 0.00 N ATOM 128 CA TRP A 13 7.644 0.647 3.273 1.00 0.00 C ATOM 129 C TRP A 13 6.583 0.170 4.258 1.00 0.00 C ATOM 130 O TRP A 13 6.702 -0.908 4.839 1.00 0.00 O ATOM 131 CB TRP A 13 7.104 0.571 1.844 1.00 0.00 C ATOM 132 CG TRP A 13 7.878 1.406 0.870 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.837 0.973 -0.001 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.761 2.819 0.671 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.323 2.031 -0.730 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.678 3.175 -0.338 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.970 3.818 1.245 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.824 4.486 -0.781 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.116 5.119 0.803 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.036 5.444 -0.203 1.00 0.00 C ATOM 0 H TRP A 13 8.999 -0.828 2.653 1.00 0.00 H new ATOM 0 HA TRP A 13 7.888 1.684 3.506 1.00 0.00 H new ATOM 0 HB2 TRP A 13 7.118 -0.467 1.513 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.063 0.893 1.840 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.165 -0.051 -0.102 1.00 0.00 H new ATOM 0 HE1 TRP A 13 10.047 1.974 -1.447 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.257 3.577 2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.535 4.739 -1.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.511 5.899 1.240 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.125 6.470 -0.528 1.00 0.00 H new ATOM 151 N ARG A 14 5.544 0.979 4.440 1.00 0.00 N ATOM 152 CA ARG A 14 4.462 0.639 5.356 1.00 0.00 C ATOM 153 C ARG A 14 3.190 1.403 5.001 1.00 0.00 C ATOM 154 O ARG A 14 3.190 2.632 4.928 1.00 0.00 O ATOM 155 CB ARG A 14 4.869 0.946 6.798 1.00 0.00 C ATOM 156 CG ARG A 14 5.558 -0.214 7.498 1.00 0.00 C ATOM 157 CD ARG A 14 5.880 0.120 8.946 1.00 0.00 C ATOM 158 NE ARG A 14 4.729 -0.080 9.822 1.00 0.00 N ATOM 159 CZ ARG A 14 4.328 -1.272 10.248 1.00 0.00 C ATOM 160 NH1 ARG A 14 4.981 -2.366 9.880 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.271 -1.373 11.044 1.00 0.00 N ATOM 0 H ARG A 14 5.429 1.874 3.965 1.00 0.00 H new ATOM 0 HA ARG A 14 4.263 -0.429 5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.535 1.809 6.802 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.981 1.226 7.365 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.917 -1.095 7.461 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.477 -0.466 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.707 -0.503 9.286 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.212 1.156 9.014 1.00 0.00 H new ATOM 0 HE ARG A 14 4.204 0.741 10.123 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.794 -2.293 9.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.670 -3.280 10.209 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.765 -0.534 11.329 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.964 -2.289 11.370 1.00 0.00 H new ATOM 175 N LYS A 15 2.105 0.666 4.783 1.00 0.00 N ATOM 176 CA LYS A 15 0.825 1.273 4.436 1.00 0.00 C ATOM 177 C LYS A 15 0.035 1.629 5.692 1.00 0.00 C ATOM 178 O LYS A 15 -0.379 0.748 6.446 1.00 0.00 O ATOM 179 CB LYS A 15 0.008 0.322 3.558 1.00 0.00 C ATOM 180 CG LYS A 15 -1.435 0.757 3.372 1.00 0.00 C ATOM 181 CD LYS A 15 -2.036 0.169 2.107 1.00 0.00 C ATOM 182 CE LYS A 15 -2.439 -1.285 2.304 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.454 -1.720 1.304 1.00 0.00 N ATOM 0 H LYS A 15 2.087 -0.352 4.841 1.00 0.00 H new ATOM 0 HA LYS A 15 1.023 2.190 3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.484 0.244 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.025 -0.674 4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.024 0.445 4.235 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.485 1.845 3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.908 0.753 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.315 0.241 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.557 -1.920 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.839 -1.418 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.702 -2.716 1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.306 -1.131 1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.063 -1.617 0.346 1.00 0.00 H new ATOM 197 N ILE A 16 -0.172 2.923 5.908 1.00 0.00 N ATOM 198 CA ILE A 16 -0.916 3.393 7.070 1.00 0.00 C ATOM 199 C ILE A 16 -2.343 3.775 6.693 1.00 0.00 C ATOM 200 O ILE A 16 -2.616 4.150 5.552 1.00 0.00 O ATOM 201 CB ILE A 16 -0.228 4.607 7.725 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.286 4.393 7.782 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.789 4.845 9.119 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.736 3.572 8.971 1.00 0.00 C ATOM 0 H ILE A 16 0.165 3.665 5.294 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.940 2.569 7.783 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.428 5.491 7.119 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.610 3.899 6.866 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.781 5.364 7.813 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.293 5.705 9.569 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.860 5.037 9.052 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.616 3.963 9.736 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.820 3.461 8.947 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.443 4.075 9.892 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.269 2.588 8.931 1.00 0.00 H new ATOM 216 N HIS A 17 -3.250 3.677 7.659 1.00 0.00 N ATOM 217 CA HIS A 17 -4.651 4.014 7.429 1.00 0.00 C ATOM 218 C HIS A 17 -5.130 5.062 8.430 1.00 0.00 C ATOM 219 O HIS A 17 -5.310 4.767 9.612 1.00 0.00 O ATOM 220 CB HIS A 17 -5.522 2.761 7.528 1.00 0.00 C ATOM 221 CG HIS A 17 -5.285 1.778 6.424 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.244 0.415 6.626 1.00 0.00 N ATOM 223 CD2 HIS A 17 -5.077 1.966 5.100 1.00 0.00 C ATOM 224 CE1 HIS A 17 -5.019 -0.192 5.475 1.00 0.00 C ATOM 225 NE2 HIS A 17 -4.915 0.727 4.532 1.00 0.00 N ATOM 0 H HIS A 17 -3.041 3.367 8.608 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.739 4.430 6.425 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.334 2.273 8.484 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.571 3.056 7.521 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -5.045 2.915 4.586 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.934 -1.259 5.329 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.742 0.546 3.543 1.00 0.00 H new ATOM 233 N ASP A 18 -5.332 6.283 7.949 1.00 0.00 N ATOM 234 CA ASP A 18 -5.790 7.374 8.802 1.00 0.00 C ATOM 235 C ASP A 18 -7.140 7.902 8.330 1.00 0.00 C ATOM 236 O ASP A 18 -7.570 7.625 7.210 1.00 0.00 O ATOM 237 CB ASP A 18 -4.761 8.507 8.814 1.00 0.00 C ATOM 238 CG ASP A 18 -4.921 9.421 10.012 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.485 8.970 11.031 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.483 10.587 9.932 1.00 0.00 O ATOM 0 H ASP A 18 -5.186 6.543 6.973 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.905 6.987 9.815 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.757 8.082 8.816 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.858 9.092 7.899 1.00 0.00 H new ATOM 245 N ALA A 19 -7.807 8.663 9.192 1.00 0.00 N ATOM 246 CA ALA A 19 -9.109 9.231 8.863 1.00 0.00 C ATOM 247 C ALA A 19 -9.035 10.073 7.594 1.00 0.00 C ATOM 248 O ALA A 19 -10.025 10.223 6.879 1.00 0.00 O ATOM 249 CB ALA A 19 -9.629 10.065 10.024 1.00 0.00 C ATOM 0 H ALA A 19 -7.467 8.900 10.124 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.802 8.409 8.682 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.602 10.483 9.765 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.729 9.436 10.908 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.930 10.875 10.232 1.00 0.00 H new ATOM 255 N ALA A 20 -7.856 10.623 7.321 1.00 0.00 N ATOM 256 CA ALA A 20 -7.654 11.449 6.138 1.00 0.00 C ATOM 257 C ALA A 20 -7.633 10.599 4.872 1.00 0.00 C ATOM 258 O ALA A 20 -8.166 10.997 3.837 1.00 0.00 O ATOM 259 CB ALA A 20 -6.363 12.244 6.264 1.00 0.00 C ATOM 0 H ALA A 20 -7.026 10.511 7.904 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.490 12.144 6.063 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.225 12.857 5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.416 12.887 7.142 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.522 11.558 6.367 1.00 0.00 H new ATOM 265 N GLY A 21 -7.013 9.427 4.962 1.00 0.00 N ATOM 266 CA GLY A 21 -6.934 8.540 3.816 1.00 0.00 C ATOM 267 C GLY A 21 -5.902 7.444 4.000 1.00 0.00 C ATOM 268 O GLY A 21 -5.694 6.958 5.112 1.00 0.00 O ATOM 0 H GLY A 21 -6.564 9.076 5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.911 8.089 3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.688 9.121 2.927 1.00 0.00 H new ATOM 272 N THR A 22 -5.254 7.055 2.907 1.00 0.00 N ATOM 273 CA THR A 22 -4.240 6.009 2.952 1.00 0.00 C ATOM 274 C THR A 22 -2.964 6.449 2.244 1.00 0.00 C ATOM 275 O THR A 22 -2.970 6.717 1.042 1.00 0.00 O ATOM 276 CB THR A 22 -4.748 4.706 2.306 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.015 4.344 2.867 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.754 3.574 2.518 1.00 0.00 C ATOM 0 H THR A 22 -5.413 7.449 1.980 1.00 0.00 H new ATOM 0 HA THR A 22 -4.023 5.824 4.004 1.00 0.00 H new ATOM 0 HB THR A 22 -4.859 4.876 1.235 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.332 3.516 2.451 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.134 2.664 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.798 3.840 2.067 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.617 3.406 3.586 1.00 0.00 H new ATOM 286 N TYR A 23 -1.871 6.520 2.995 1.00 0.00 N ATOM 287 CA TYR A 23 -0.587 6.930 2.439 1.00 0.00 C ATOM 288 C TYR A 23 0.489 5.886 2.724 1.00 0.00 C ATOM 289 O TYR A 23 0.305 5.001 3.559 1.00 0.00 O ATOM 290 CB TYR A 23 -0.165 8.282 3.015 1.00 0.00 C ATOM 291 CG TYR A 23 -0.112 8.306 4.527 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.040 7.931 5.207 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.214 8.703 5.274 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.093 7.950 6.586 1.00 0.00 C ATOM 295 CE2 TYR A 23 -1.170 8.727 6.654 1.00 0.00 C ATOM 296 CZ TYR A 23 -0.014 8.350 7.306 1.00 0.00 C ATOM 297 OH TYR A 23 0.034 8.371 8.682 1.00 0.00 O ATOM 0 H TYR A 23 -1.848 6.299 3.991 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.702 7.023 1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.817 8.545 2.621 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.861 9.047 2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.909 7.619 4.647 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.121 8.998 4.767 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.996 7.653 7.099 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.035 9.039 7.220 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.827 8.678 9.035 1.00 0.00 H new ATOM 307 N TYR A 24 1.611 5.995 2.023 1.00 0.00 N ATOM 308 CA TYR A 24 2.717 5.061 2.198 1.00 0.00 C ATOM 309 C TYR A 24 3.908 5.744 2.863 1.00 0.00 C ATOM 310 O TYR A 24 4.289 6.853 2.490 1.00 0.00 O ATOM 311 CB TYR A 24 3.139 4.478 0.848 1.00 0.00 C ATOM 312 CG TYR A 24 2.104 3.562 0.234 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.972 4.077 -0.386 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.258 2.182 0.275 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.023 3.243 -0.947 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.315 1.341 -0.285 1.00 0.00 C ATOM 317 CZ TYR A 24 0.200 1.876 -0.894 1.00 0.00 C ATOM 318 OH TYR A 24 -0.741 1.043 -1.453 1.00 0.00 O ATOM 0 H TYR A 24 1.779 6.722 1.327 1.00 0.00 H new ATOM 0 HA TYR A 24 2.376 4.253 2.845 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.344 5.295 0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.071 3.926 0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.831 5.147 -0.430 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.129 1.759 0.753 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.852 3.659 -1.424 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.451 0.270 -0.246 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.466 0.110 -1.331 1.00 0.00 H new ATOM 328 N TRP A 25 4.490 5.073 3.851 1.00 0.00 N ATOM 329 CA TRP A 25 5.638 5.613 4.569 1.00 0.00 C ATOM 330 C TRP A 25 6.841 4.684 4.451 1.00 0.00 C ATOM 331 O TRP A 25 6.765 3.507 4.805 1.00 0.00 O ATOM 332 CB TRP A 25 5.288 5.832 6.041 1.00 0.00 C ATOM 333 CG TRP A 25 6.468 5.708 6.957 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.661 6.363 6.850 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.568 4.876 8.118 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.497 5.990 7.874 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.850 5.079 8.667 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.700 3.982 8.750 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.281 4.418 9.814 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.129 3.327 9.888 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.410 3.548 10.411 1.00 0.00 C ATOM 0 H TRP A 25 4.185 4.154 4.173 1.00 0.00 H new ATOM 0 HA TRP A 25 5.898 6.571 4.119 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.848 6.822 6.159 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.529 5.108 6.338 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.911 7.071 6.074 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.446 6.335 8.020 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.710 3.806 8.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.268 4.586 10.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.466 2.633 10.383 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.716 3.021 11.303 1.00 0.00 H new ATOM 352 N HIS A 26 7.952 5.219 3.954 1.00 0.00 N ATOM 353 CA HIS A 26 9.171 4.435 3.791 1.00 0.00 C ATOM 354 C HIS A 26 10.065 4.561 5.021 1.00 0.00 C ATOM 355 O HIS A 26 10.397 5.666 5.451 1.00 0.00 O ATOM 356 CB HIS A 26 9.932 4.890 2.545 1.00 0.00 C ATOM 357 CG HIS A 26 10.718 3.796 1.892 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.579 4.014 0.836 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.771 2.468 2.150 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.125 2.868 0.473 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.654 1.914 1.255 1.00 0.00 N ATOM 0 H HIS A 26 8.033 6.192 3.657 1.00 0.00 H new ATOM 0 HA HIS A 26 8.889 3.389 3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.223 5.297 1.824 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.609 5.700 2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.221 1.942 2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.837 2.734 -0.328 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.905 0.927 1.203 1.00 0.00 H new ATOM 369 N VAL A 27 10.451 3.421 5.586 1.00 0.00 N ATOM 370 CA VAL A 27 11.307 3.403 6.766 1.00 0.00 C ATOM 371 C VAL A 27 12.706 3.909 6.437 1.00 0.00 C ATOM 372 O VAL A 27 13.225 4.831 7.069 1.00 0.00 O ATOM 373 CB VAL A 27 11.411 1.986 7.362 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.743 1.803 8.072 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.251 1.720 8.309 1.00 0.00 C ATOM 0 H VAL A 27 10.184 2.497 5.245 1.00 0.00 H new ATOM 0 HA VAL A 27 10.848 4.065 7.501 1.00 0.00 H new ATOM 0 HB VAL A 27 11.358 1.263 6.548 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.799 0.797 8.487 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.557 1.949 7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.829 2.533 8.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.341 0.715 8.721 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.270 2.447 9.121 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.310 1.807 7.765 1.00 0.00 H new ATOM 385 N PRO A 28 13.335 3.295 5.425 1.00 0.00 N ATOM 386 CA PRO A 28 14.684 3.667 4.989 1.00 0.00 C ATOM 387 C PRO A 28 14.718 5.032 4.310 1.00 0.00 C ATOM 388 O PRO A 28 15.521 5.894 4.667 1.00 0.00 O ATOM 389 CB PRO A 28 15.051 2.565 3.991 1.00 0.00 C ATOM 390 CG PRO A 28 13.744 2.064 3.482 1.00 0.00 C ATOM 391 CD PRO A 28 12.778 2.190 4.627 1.00 0.00 C ATOM 0 HA PRO A 28 15.375 3.749 5.828 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.668 2.954 3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.620 1.769 4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.410 2.647 2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.825 1.028 3.152 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.770 2.414 4.279 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.718 1.268 5.205 1.00 0.00 H new ATOM 399 N SER A 29 13.841 5.223 3.330 1.00 0.00 N ATOM 400 CA SER A 29 13.772 6.482 2.599 1.00 0.00 C ATOM 401 C SER A 29 13.071 7.554 3.429 1.00 0.00 C ATOM 402 O SER A 29 12.976 8.710 3.017 1.00 0.00 O ATOM 403 CB SER A 29 13.037 6.287 1.271 1.00 0.00 C ATOM 404 OG SER A 29 13.242 7.393 0.409 1.00 0.00 O ATOM 0 H SER A 29 13.168 4.521 3.024 1.00 0.00 H new ATOM 0 HA SER A 29 14.791 6.812 2.396 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.388 5.375 0.788 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.971 6.159 1.457 1.00 0.00 H new ATOM 0 HG SER A 29 13.373 8.204 0.943 1.00 0.00 H new ATOM 410 N GLY A 30 12.582 7.160 4.601 1.00 0.00 N ATOM 411 CA GLY A 30 11.896 8.099 5.471 1.00 0.00 C ATOM 412 C GLY A 30 11.035 9.080 4.701 1.00 0.00 C ATOM 413 O GLY A 30 10.786 10.193 5.163 1.00 0.00 O ATOM 0 H GLY A 30 12.648 6.209 4.964 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.273 7.548 6.175 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.631 8.649 6.059 1.00 0.00 H new ATOM 417 N SER A 31 10.581 8.668 3.521 1.00 0.00 N ATOM 418 CA SER A 31 9.747 9.521 2.683 1.00 0.00 C ATOM 419 C SER A 31 8.291 9.069 2.726 1.00 0.00 C ATOM 420 O SER A 31 7.995 7.876 2.652 1.00 0.00 O ATOM 421 CB SER A 31 10.254 9.507 1.239 1.00 0.00 C ATOM 422 OG SER A 31 11.359 10.379 1.079 1.00 0.00 O ATOM 0 H SER A 31 10.777 7.749 3.124 1.00 0.00 H new ATOM 0 HA SER A 31 9.806 10.538 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.543 8.493 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.451 9.805 0.565 1.00 0.00 H new ATOM 0 HG SER A 31 12.104 10.069 1.636 1.00 0.00 H new ATOM 428 N THR A 32 7.382 10.032 2.847 1.00 0.00 N ATOM 429 CA THR A 32 5.956 9.735 2.902 1.00 0.00 C ATOM 430 C THR A 32 5.217 10.368 1.728 1.00 0.00 C ATOM 431 O THR A 32 5.181 11.590 1.592 1.00 0.00 O ATOM 432 CB THR A 32 5.328 10.235 4.217 1.00 0.00 C ATOM 433 OG1 THR A 32 5.456 11.658 4.311 1.00 0.00 O ATOM 434 CG2 THR A 32 5.995 9.581 5.418 1.00 0.00 C ATOM 0 H THR A 32 7.609 11.025 2.909 1.00 0.00 H new ATOM 0 HA THR A 32 5.857 8.651 2.849 1.00 0.00 H new ATOM 0 HB THR A 32 4.272 9.965 4.215 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.386 12.053 3.417 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.535 9.949 6.335 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.871 8.500 5.359 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.057 9.825 5.422 1.00 0.00 H new ATOM 442 N GLN A 33 4.630 9.527 0.883 1.00 0.00 N ATOM 443 CA GLN A 33 3.892 10.004 -0.280 1.00 0.00 C ATOM 444 C GLN A 33 2.406 9.688 -0.150 1.00 0.00 C ATOM 445 O GLN A 33 1.989 8.990 0.774 1.00 0.00 O ATOM 446 CB GLN A 33 4.449 9.374 -1.558 1.00 0.00 C ATOM 447 CG GLN A 33 5.899 9.737 -1.834 1.00 0.00 C ATOM 448 CD GLN A 33 6.546 8.823 -2.855 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.727 8.490 -2.748 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.774 8.409 -3.853 1.00 0.00 N ATOM 0 H GLN A 33 4.651 8.512 0.982 1.00 0.00 H new ATOM 0 HA GLN A 33 4.011 11.086 -0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.362 8.290 -1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.837 9.688 -2.404 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.950 10.766 -2.189 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.464 9.693 -0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.801 8.709 -3.903 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.154 7.791 -4.569 1.00 0.00 H new ATOM 459 N TRP A 34 1.613 10.208 -1.079 1.00 0.00 N ATOM 460 CA TRP A 34 0.172 9.981 -1.067 1.00 0.00 C ATOM 461 C TRP A 34 -0.196 8.767 -1.912 1.00 0.00 C ATOM 462 O TRP A 34 -1.164 8.066 -1.619 1.00 0.00 O ATOM 463 CB TRP A 34 -0.565 11.219 -1.582 1.00 0.00 C ATOM 464 CG TRP A 34 -0.475 12.392 -0.655 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.040 13.625 -0.940 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.911 12.443 0.709 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.050 14.439 0.164 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.630 13.738 1.188 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.513 11.522 1.569 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -0.930 14.130 2.489 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.809 11.913 2.861 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.518 13.208 3.311 1.00 0.00 C ATOM 0 H TRP A 34 1.942 10.789 -1.850 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.131 9.788 -0.038 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.155 11.500 -2.552 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.614 10.969 -1.739 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.457 13.917 -1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.264 15.408 0.213 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.743 10.523 1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.706 15.127 2.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.273 11.208 3.536 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.763 13.483 4.326 1.00 0.00 H new ATOM 483 N GLN A 35 0.582 8.525 -2.963 1.00 0.00 N ATOM 484 CA GLN A 35 0.336 7.395 -3.851 1.00 0.00 C ATOM 485 C GLN A 35 1.239 6.218 -3.496 1.00 0.00 C ATOM 486 O GLN A 35 1.991 6.271 -2.522 1.00 0.00 O ATOM 487 CB GLN A 35 0.561 7.806 -5.307 1.00 0.00 C ATOM 488 CG GLN A 35 -0.325 8.955 -5.759 1.00 0.00 C ATOM 489 CD GLN A 35 0.003 9.428 -7.161 1.00 0.00 C ATOM 490 OE1 GLN A 35 0.519 8.668 -7.981 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.296 10.690 -7.446 1.00 0.00 N ATOM 0 H GLN A 35 1.387 9.096 -3.220 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.701 7.084 -3.725 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.605 8.090 -5.438 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.381 6.945 -5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.368 8.641 -5.720 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.216 9.788 -5.064 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.723 11.286 -6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.099 11.064 -8.374 1.00 0.00 H new ATOM 500 N ARG A 36 1.161 5.158 -4.293 1.00 0.00 N ATOM 501 CA ARG A 36 1.969 3.967 -4.062 1.00 0.00 C ATOM 502 C ARG A 36 3.401 4.180 -4.547 1.00 0.00 C ATOM 503 O ARG A 36 3.649 4.469 -5.718 1.00 0.00 O ATOM 504 CB ARG A 36 1.353 2.760 -4.773 1.00 0.00 C ATOM 505 CG ARG A 36 1.919 1.427 -4.311 1.00 0.00 C ATOM 506 CD ARG A 36 0.910 0.303 -4.482 1.00 0.00 C ATOM 507 NE ARG A 36 1.472 -0.997 -4.128 1.00 0.00 N ATOM 508 CZ ARG A 36 0.988 -2.152 -4.570 1.00 0.00 C ATOM 509 NH1 ARG A 36 -0.062 -2.169 -5.379 1.00 0.00 N ATOM 510 NH2 ARG A 36 1.555 -3.294 -4.203 1.00 0.00 N ATOM 0 H ARG A 36 0.546 5.100 -5.105 1.00 0.00 H new ATOM 0 HA ARG A 36 1.991 3.776 -2.989 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.275 2.764 -4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.513 2.861 -5.846 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.821 1.197 -4.879 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.211 1.498 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.037 0.502 -3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.566 0.279 -5.516 1.00 0.00 H new ATOM 0 HE ARG A 36 2.281 -1.019 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.501 -1.293 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.431 -3.058 -5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.363 -3.285 -3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.183 -4.181 -4.543 1.00 0.00 H new ATOM 524 N PRO A 37 4.365 4.034 -3.627 1.00 0.00 N ATOM 525 CA PRO A 37 5.787 4.206 -3.937 1.00 0.00 C ATOM 526 C PRO A 37 6.327 3.087 -4.822 1.00 0.00 C ATOM 527 O PRO A 37 5.589 2.184 -5.218 1.00 0.00 O ATOM 528 CB PRO A 37 6.457 4.169 -2.561 1.00 0.00 C ATOM 529 CG PRO A 37 5.524 3.384 -1.706 1.00 0.00 C ATOM 530 CD PRO A 37 4.142 3.690 -2.212 1.00 0.00 C ATOM 0 HA PRO A 37 5.974 5.124 -4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.439 3.698 -2.611 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.605 5.174 -2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.737 2.317 -1.774 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.627 3.664 -0.658 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.477 2.833 -2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.687 4.516 -1.665 1.00 0.00 H new ATOM 538 N THR A 38 7.620 3.153 -5.129 1.00 0.00 N ATOM 539 CA THR A 38 8.257 2.146 -5.968 1.00 0.00 C ATOM 540 C THR A 38 9.743 2.023 -5.646 1.00 0.00 C ATOM 541 O THR A 38 10.276 2.780 -4.835 1.00 0.00 O ATOM 542 CB THR A 38 8.093 2.474 -7.463 1.00 0.00 C ATOM 543 OG1 THR A 38 8.682 3.746 -7.753 1.00 0.00 O ATOM 544 CG2 THR A 38 6.623 2.489 -7.855 1.00 0.00 C ATOM 0 H THR A 38 8.245 3.893 -4.809 1.00 0.00 H new ATOM 0 HA THR A 38 7.762 1.199 -5.756 1.00 0.00 H new ATOM 0 HB THR A 38 8.599 1.700 -8.040 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.575 3.946 -8.706 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.532 2.723 -8.916 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.184 1.510 -7.660 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.098 3.245 -7.270 1.00 0.00 H new ATOM 552 N TRP A 39 10.405 1.066 -6.287 1.00 0.00 N ATOM 553 CA TRP A 39 11.830 0.847 -6.069 1.00 0.00 C ATOM 554 C TRP A 39 12.640 2.066 -6.494 1.00 0.00 C ATOM 555 O TRP A 39 12.619 2.463 -7.660 1.00 0.00 O ATOM 556 CB TRP A 39 12.300 -0.388 -6.840 1.00 0.00 C ATOM 557 CG TRP A 39 11.748 -1.672 -6.298 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.449 -2.092 -6.350 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.477 -2.702 -5.622 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.328 -3.320 -5.746 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.558 -3.716 -5.292 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.819 -2.865 -5.265 1.00 0.00 C ATOM 563 CZ2 TRP A 39 11.938 -4.876 -4.622 1.00 0.00 C ATOM 564 CZ3 TRP A 39 14.195 -4.017 -4.600 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.257 -5.011 -4.285 1.00 0.00 C ATOM 0 H TRP A 39 9.978 0.430 -6.961 1.00 0.00 H new ATOM 0 HA TRP A 39 11.988 0.684 -5.003 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.008 -0.288 -7.885 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.389 -0.430 -6.816 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.637 -1.540 -6.800 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.462 -3.851 -5.651 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.548 -2.105 -5.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.217 -5.642 -4.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 15.229 -4.154 -4.318 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.582 -5.901 -3.766 1.00 0.00 H new TER 576 TRP A 39