USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 281 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 13 SER OG : rot -101:sc= 0.0468 USER MOD Set 1.2: A 15 SER OG : rot 46:sc= 0.561 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.112 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0362) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 2.41 K(o=2.4,f=-10!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.816 F(o=-1.7,f=-0.82) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0195 X(o=-0.02,f=-0.02) USER MOD Single : A 29 SER OG : rot 164:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.481 K(o=0.48,f=-2.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.980 11.149 -4.624 1.00 1.00 N ATOM 2 CA GLY A 1 -11.550 10.831 -4.643 1.00 1.00 C ATOM 3 C GLY A 1 -11.331 9.376 -5.026 1.00 1.00 C ATOM 4 O GLY A 1 -12.266 8.659 -5.394 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.168 11.941 -5.271 1.00 1.00 H new ATOM 0 H2 GLY A 1 -13.525 10.317 -4.927 1.00 1.00 H new ATOM 0 H3 GLY A 1 -13.264 11.415 -3.660 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -11.037 11.481 -5.352 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.116 11.024 -3.662 1.00 1.00 H new ATOM 10 N SER A 2 -10.082 8.931 -4.922 1.00 1.00 N ATOM 11 CA SER A 2 -9.641 7.571 -5.164 1.00 1.00 C ATOM 12 C SER A 2 -8.810 7.157 -3.955 1.00 1.00 C ATOM 13 O SER A 2 -7.578 7.113 -4.002 1.00 1.00 O ATOM 14 CB SER A 2 -8.902 7.489 -6.508 1.00 1.00 C ATOM 15 OG SER A 2 -8.785 6.146 -6.933 1.00 1.00 O ATOM 0 H SER A 2 -9.314 9.546 -4.652 1.00 1.00 H new ATOM 0 HA SER A 2 -10.469 6.868 -5.261 1.00 1.00 H new ATOM 0 HB2 SER A 2 -9.439 8.068 -7.260 1.00 1.00 H new ATOM 0 HB3 SER A 2 -7.911 7.933 -6.411 1.00 1.00 H new ATOM 0 HG SER A 2 -8.313 6.114 -7.791 1.00 1.00 H new ATOM 21 N LYS A 3 -9.492 6.872 -2.844 1.00 1.00 N ATOM 22 CA LYS A 3 -8.866 6.177 -1.726 1.00 1.00 C ATOM 23 C LYS A 3 -8.560 4.761 -2.181 1.00 1.00 C ATOM 24 O LYS A 3 -9.240 4.226 -3.063 1.00 1.00 O ATOM 25 CB LYS A 3 -9.802 6.156 -0.510 1.00 1.00 C ATOM 26 CG LYS A 3 -9.676 7.412 0.360 1.00 1.00 C ATOM 27 CD LYS A 3 -10.026 8.715 -0.363 1.00 1.00 C ATOM 28 CE LYS A 3 -10.059 9.806 0.700 1.00 1.00 C ATOM 29 NZ LYS A 3 -9.930 11.157 0.136 1.00 1.00 N ATOM 0 H LYS A 3 -10.473 7.112 -2.698 1.00 1.00 H new ATOM 0 HA LYS A 3 -7.952 6.689 -1.427 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.832 6.059 -0.852 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -9.583 5.277 0.096 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.326 7.306 1.228 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -8.654 7.480 0.734 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -9.286 8.943 -1.130 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.990 8.633 -0.865 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -10.994 9.737 1.255 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.252 9.637 1.413 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -9.959 11.858 0.904 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -9.026 11.236 -0.372 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -10.714 11.334 -0.524 1.00 1.00 H new ATOM 43 N LEU A 4 -7.567 4.134 -1.563 1.00 1.00 N ATOM 44 CA LEU A 4 -7.283 2.732 -1.830 1.00 1.00 C ATOM 45 C LEU A 4 -8.405 1.862 -1.197 1.00 1.00 C ATOM 46 O LEU A 4 -9.107 2.337 -0.300 1.00 1.00 O ATOM 47 CB LEU A 4 -5.864 2.386 -1.331 1.00 1.00 C ATOM 48 CG LEU A 4 -4.676 3.112 -1.984 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.351 2.746 -1.301 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.537 2.793 -3.461 1.00 1.00 C ATOM 0 H LEU A 4 -6.950 4.571 -0.879 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.286 2.522 -2.900 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.829 2.583 -0.260 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.715 1.314 -1.463 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.886 4.175 -1.864 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -2.532 3.276 -1.787 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -3.393 3.030 -0.249 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.185 1.672 -1.381 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.683 3.332 -3.871 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.385 1.721 -3.589 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.443 3.096 -3.986 1.00 1.00 H new ATOM 62 N PRO A 5 -8.598 0.610 -1.657 1.00 1.00 N ATOM 63 CA PRO A 5 -9.687 -0.282 -1.237 1.00 1.00 C ATOM 64 C PRO A 5 -9.557 -0.747 0.231 1.00 1.00 C ATOM 65 O PRO A 5 -8.681 -0.267 0.950 1.00 1.00 O ATOM 66 CB PRO A 5 -9.674 -1.447 -2.247 1.00 1.00 C ATOM 67 CG PRO A 5 -8.439 -1.297 -3.126 1.00 1.00 C ATOM 68 CD PRO A 5 -7.899 0.087 -2.812 1.00 1.00 C ATOM 0 HA PRO A 5 -10.647 0.235 -1.247 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -9.656 -2.403 -1.725 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -10.578 -1.433 -2.855 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -7.701 -2.068 -2.905 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -8.692 -1.392 -4.182 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -6.828 0.038 -2.615 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.036 0.749 -3.667 1.00 1.00 H new ATOM 76 N PRO A 6 -10.388 -1.679 0.736 1.00 1.00 N ATOM 77 CA PRO A 6 -10.029 -2.451 1.926 1.00 1.00 C ATOM 78 C PRO A 6 -8.885 -3.437 1.605 1.00 1.00 C ATOM 79 O PRO A 6 -8.511 -3.617 0.442 1.00 1.00 O ATOM 80 CB PRO A 6 -11.321 -3.175 2.317 1.00 1.00 C ATOM 81 CG PRO A 6 -11.998 -3.419 0.971 1.00 1.00 C ATOM 82 CD PRO A 6 -11.651 -2.159 0.182 1.00 1.00 C ATOM 0 HA PRO A 6 -9.659 -1.830 2.741 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -11.118 -4.109 2.842 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -11.941 -2.567 2.976 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.618 -4.318 0.485 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -13.075 -3.545 1.078 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.554 -2.378 -0.881 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.433 -1.407 0.282 1.00 1.00 H new ATOM 90 N GLY A 7 -8.322 -4.093 2.626 1.00 1.00 N ATOM 91 CA GLY A 7 -7.382 -5.195 2.444 1.00 1.00 C ATOM 92 C GLY A 7 -5.936 -4.743 2.252 1.00 1.00 C ATOM 93 O GLY A 7 -5.206 -5.363 1.481 1.00 1.00 O ATOM 0 H GLY A 7 -8.509 -3.871 3.604 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.435 -5.853 3.311 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.688 -5.782 1.578 1.00 1.00 H new ATOM 97 N TRP A 8 -5.488 -3.694 2.949 1.00 1.00 N ATOM 98 CA TRP A 8 -4.148 -3.139 2.843 1.00 1.00 C ATOM 99 C TRP A 8 -3.398 -3.191 4.163 1.00 1.00 C ATOM 100 O TRP A 8 -3.986 -3.205 5.243 1.00 1.00 O ATOM 101 CB TRP A 8 -4.257 -1.689 2.401 1.00 1.00 C ATOM 102 CG TRP A 8 -4.718 -1.492 0.998 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.990 -1.574 0.569 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.926 -1.192 -0.181 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.043 -1.325 -0.775 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.790 -1.135 -1.307 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.562 -0.972 -0.410 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.315 -0.937 -2.607 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.061 -0.795 -1.713 1.00 1.00 C ATOM 110 CH2 TRP A 8 -2.933 -0.804 -2.815 1.00 1.00 C ATOM 0 H TRP A 8 -6.072 -3.197 3.622 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.593 -3.737 2.120 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.945 -1.172 3.070 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.282 -1.215 2.517 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.842 -1.802 1.192 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.907 -1.285 -1.316 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.882 -0.938 0.429 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.001 -0.887 -3.439 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.002 -0.652 -1.867 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.542 -0.709 -3.817 1.00 1.00 H new ATOM 121 N GLU A 9 -2.077 -3.127 4.060 1.00 1.00 N ATOM 122 CA GLU A 9 -1.125 -2.855 5.117 1.00 1.00 C ATOM 123 C GLU A 9 -0.118 -1.879 4.490 1.00 1.00 C ATOM 124 O GLU A 9 -0.065 -1.748 3.262 1.00 1.00 O ATOM 125 CB GLU A 9 -0.480 -4.170 5.597 1.00 1.00 C ATOM 126 CG GLU A 9 -1.518 -5.072 6.294 1.00 1.00 C ATOM 127 CD GLU A 9 -0.975 -6.406 6.815 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.242 -6.530 7.082 1.00 1.00 O ATOM 129 OE2 GLU A 9 -1.782 -7.354 6.979 1.00 1.00 O ATOM 0 H GLU A 9 -1.613 -3.276 3.164 1.00 1.00 H new ATOM 0 HA GLU A 9 -1.574 -2.418 6.008 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -0.046 -4.698 4.748 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.336 -3.949 6.285 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.951 -4.522 7.130 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -2.328 -5.276 5.593 1.00 1.00 H new ATOM 136 N LYS A 10 0.653 -1.146 5.291 1.00 1.00 N ATOM 137 CA LYS A 10 1.735 -0.320 4.750 1.00 1.00 C ATOM 138 C LYS A 10 2.978 -1.188 4.707 1.00 1.00 C ATOM 139 O LYS A 10 3.209 -1.951 5.642 1.00 1.00 O ATOM 140 CB LYS A 10 1.998 0.934 5.584 1.00 1.00 C ATOM 141 CG LYS A 10 0.753 1.735 5.980 1.00 1.00 C ATOM 142 CD LYS A 10 -0.251 2.074 4.880 1.00 1.00 C ATOM 143 CE LYS A 10 -1.669 1.531 5.009 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.339 1.970 6.248 1.00 1.00 N ATOM 0 H LYS A 10 0.552 -1.105 6.305 1.00 1.00 H new ATOM 0 HA LYS A 10 1.452 0.033 3.758 1.00 1.00 H new ATOM 0 HB2 LYS A 10 2.525 0.641 6.492 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.667 1.588 5.024 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.227 1.177 6.754 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.085 2.670 6.431 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.315 3.160 4.810 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.158 1.718 3.934 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.256 1.854 4.150 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.640 0.442 4.984 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.339 1.687 6.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.876 1.529 7.068 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.275 3.005 6.330 1.00 1.00 H new ATOM 158 N ARG A 11 3.777 -1.079 3.653 1.00 1.00 N ATOM 159 CA ARG A 11 4.992 -1.855 3.479 1.00 1.00 C ATOM 160 C ARG A 11 6.037 -0.962 2.852 1.00 1.00 C ATOM 161 O ARG A 11 5.681 0.034 2.223 1.00 1.00 O ATOM 162 CB ARG A 11 4.711 -3.079 2.600 1.00 1.00 C ATOM 163 CG ARG A 11 4.205 -4.256 3.432 1.00 1.00 C ATOM 164 CD ARG A 11 5.361 -4.924 4.177 1.00 1.00 C ATOM 165 NE ARG A 11 6.257 -5.655 3.267 1.00 1.00 N ATOM 166 CZ ARG A 11 7.357 -6.313 3.633 1.00 1.00 C ATOM 167 NH1 ARG A 11 7.803 -6.220 4.881 1.00 1.00 N ATOM 168 NH2 ARG A 11 7.998 -7.072 2.753 1.00 1.00 N ATOM 0 H ARG A 11 3.593 -0.436 2.883 1.00 1.00 H new ATOM 0 HA ARG A 11 5.356 -2.217 4.441 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.971 -2.823 1.842 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.621 -3.368 2.073 1.00 1.00 H new ATOM 0 HG2 ARG A 11 3.457 -3.909 4.145 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.715 -4.982 2.784 1.00 1.00 H new ATOM 0 HD2 ARG A 11 5.931 -4.166 4.715 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.962 -5.612 4.922 1.00 1.00 H new ATOM 0 HE ARG A 11 6.017 -5.659 2.276 1.00 1.00 H new ATOM 0 HH11 ARG A 11 7.304 -5.645 5.560 1.00 1.00 H new ATOM 0 HH12 ARG A 11 8.645 -6.724 5.161 1.00 1.00 H new ATOM 0 HH21 ARG A 11 7.649 -7.151 1.798 1.00 1.00 H new ATOM 0 HH22 ARG A 11 8.840 -7.576 3.032 1.00 1.00 H new ATOM 182 N MET A 12 7.304 -1.351 2.974 1.00 1.00 N ATOM 183 CA MET A 12 8.430 -0.642 2.392 1.00 1.00 C ATOM 184 C MET A 12 9.009 -1.488 1.269 1.00 1.00 C ATOM 185 O MET A 12 9.640 -2.511 1.539 1.00 1.00 O ATOM 186 CB MET A 12 9.489 -0.316 3.445 1.00 1.00 C ATOM 187 CG MET A 12 8.978 0.704 4.454 1.00 1.00 C ATOM 188 SD MET A 12 10.224 1.185 5.669 1.00 1.00 S ATOM 189 CE MET A 12 9.191 2.330 6.611 1.00 1.00 C ATOM 0 H MET A 12 7.577 -2.186 3.492 1.00 1.00 H new ATOM 0 HA MET A 12 8.088 0.311 1.989 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.780 -1.229 3.965 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.383 0.071 2.956 1.00 1.00 H new ATOM 0 HG2 MET A 12 8.636 1.592 3.922 1.00 1.00 H new ATOM 0 HG3 MET A 12 8.113 0.291 4.973 1.00 1.00 H new ATOM 0 HE1 MET A 12 9.772 2.754 7.430 1.00 1.00 H new ATOM 0 HE2 MET A 12 8.846 3.131 5.957 1.00 1.00 H new ATOM 0 HE3 MET A 12 8.331 1.796 7.015 1.00 1.00 H new ATOM 199 N SER A 13 8.792 -1.090 0.015 1.00 1.00 N ATOM 200 CA SER A 13 9.492 -1.710 -1.103 1.00 1.00 C ATOM 201 C SER A 13 10.967 -1.375 -0.925 1.00 1.00 C ATOM 202 O SER A 13 11.296 -0.207 -0.705 1.00 1.00 O ATOM 203 CB SER A 13 8.964 -1.186 -2.440 1.00 1.00 C ATOM 204 OG SER A 13 9.392 -1.998 -3.516 1.00 1.00 O ATOM 0 H SER A 13 8.143 -0.348 -0.248 1.00 1.00 H new ATOM 0 HA SER A 13 9.336 -2.789 -1.114 1.00 1.00 H new ATOM 0 HB2 SER A 13 7.875 -1.155 -2.416 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.309 -0.163 -2.594 1.00 1.00 H new ATOM 0 HG SER A 13 10.147 -1.568 -3.970 1.00 1.00 H new ATOM 210 N ARG A 14 11.849 -2.377 -0.979 1.00 1.00 N ATOM 211 CA ARG A 14 13.247 -2.206 -0.582 1.00 1.00 C ATOM 212 C ARG A 14 13.946 -1.103 -1.384 1.00 1.00 C ATOM 213 O ARG A 14 14.742 -0.370 -0.798 1.00 1.00 O ATOM 214 CB ARG A 14 14.003 -3.553 -0.605 1.00 1.00 C ATOM 215 CG ARG A 14 14.562 -3.924 0.782 1.00 1.00 C ATOM 216 CD ARG A 14 13.480 -4.291 1.812 1.00 1.00 C ATOM 217 NE ARG A 14 12.959 -5.654 1.611 1.00 1.00 N ATOM 218 CZ ARG A 14 11.680 -6.026 1.458 1.00 1.00 C ATOM 219 NH1 ARG A 14 10.677 -5.164 1.567 1.00 1.00 N ATOM 220 NH2 ARG A 14 11.433 -7.298 1.172 1.00 1.00 N ATOM 0 H ARG A 14 11.617 -3.319 -1.295 1.00 1.00 H new ATOM 0 HA ARG A 14 13.260 -1.862 0.452 1.00 1.00 H new ATOM 0 HB2 ARG A 14 13.331 -4.340 -0.948 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.821 -3.497 -1.323 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.247 -4.765 0.674 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.144 -3.086 1.164 1.00 1.00 H new ATOM 0 HD2 ARG A 14 13.894 -4.207 2.817 1.00 1.00 H new ATOM 0 HD3 ARG A 14 12.659 -3.577 1.744 1.00 1.00 H new ATOM 0 HE ARG A 14 13.652 -6.402 1.585 1.00 1.00 H new ATOM 0 HH11 ARG A 14 10.867 -4.183 1.773 1.00 1.00 H new ATOM 0 HH12 ARG A 14 9.716 -5.482 1.444 1.00 1.00 H new ATOM 0 HH21 ARG A 14 12.205 -7.958 1.075 1.00 1.00 H new ATOM 0 HH22 ARG A 14 10.472 -7.616 1.049 1.00 1.00 H new ATOM 234 N SER A 15 13.590 -0.904 -2.657 1.00 1.00 N ATOM 235 CA SER A 15 13.883 0.280 -3.440 1.00 1.00 C ATOM 236 C SER A 15 13.521 1.546 -2.656 1.00 1.00 C ATOM 237 O SER A 15 12.335 1.830 -2.484 1.00 1.00 O ATOM 238 CB SER A 15 13.110 0.212 -4.761 1.00 1.00 C ATOM 239 OG SER A 15 11.730 -0.005 -4.493 1.00 1.00 O ATOM 0 H SER A 15 13.066 -1.602 -3.185 1.00 1.00 H new ATOM 0 HA SER A 15 14.951 0.320 -3.655 1.00 1.00 H new ATOM 0 HB2 SER A 15 13.241 1.139 -5.320 1.00 1.00 H new ATOM 0 HB3 SER A 15 13.502 -0.593 -5.383 1.00 1.00 H new ATOM 0 HG SER A 15 11.438 0.595 -3.775 1.00 1.00 H new ATOM 245 N SER A 16 14.517 2.273 -2.150 1.00 1.00 N ATOM 246 CA SER A 16 14.422 3.413 -1.239 1.00 1.00 C ATOM 247 C SER A 16 13.804 3.078 0.127 1.00 1.00 C ATOM 248 O SER A 16 14.076 3.786 1.099 1.00 1.00 O ATOM 249 CB SER A 16 13.668 4.561 -1.932 1.00 1.00 C ATOM 250 OG SER A 16 13.636 5.737 -1.149 1.00 1.00 O ATOM 0 H SER A 16 15.487 2.063 -2.385 1.00 1.00 H new ATOM 0 HA SER A 16 15.442 3.723 -1.012 1.00 1.00 H new ATOM 0 HB2 SER A 16 14.143 4.778 -2.889 1.00 1.00 H new ATOM 0 HB3 SER A 16 12.648 4.244 -2.147 1.00 1.00 H new ATOM 0 HG SER A 16 13.149 6.438 -1.631 1.00 1.00 H new ATOM 256 N GLY A 17 13.021 2.009 0.266 1.00 1.00 N ATOM 257 CA GLY A 17 12.077 1.901 1.360 1.00 1.00 C ATOM 258 C GLY A 17 10.972 2.899 1.077 1.00 1.00 C ATOM 259 O GLY A 17 10.732 3.809 1.873 1.00 1.00 O ATOM 0 H GLY A 17 13.027 1.210 -0.368 1.00 1.00 H new ATOM 0 HA2 GLY A 17 11.677 0.889 1.429 1.00 1.00 H new ATOM 0 HA3 GLY A 17 12.561 2.118 2.312 1.00 1.00 H new ATOM 263 N ARG A 18 10.350 2.803 -0.102 1.00 1.00 N ATOM 264 CA ARG A 18 9.158 3.598 -0.360 1.00 1.00 C ATOM 265 C ARG A 18 7.970 2.923 0.275 1.00 1.00 C ATOM 266 O ARG A 18 7.864 1.698 0.228 1.00 1.00 O ATOM 267 CB ARG A 18 8.810 3.705 -1.832 1.00 1.00 C ATOM 268 CG ARG A 18 9.828 4.460 -2.678 1.00 1.00 C ATOM 269 CD ARG A 18 9.233 4.839 -4.038 1.00 1.00 C ATOM 270 NE ARG A 18 10.238 5.469 -4.902 1.00 1.00 N ATOM 271 CZ ARG A 18 10.839 6.653 -4.748 1.00 1.00 C ATOM 272 NH1 ARG A 18 10.433 7.523 -3.828 1.00 1.00 N ATOM 273 NH2 ARG A 18 11.871 6.938 -5.530 1.00 1.00 N ATOM 0 H ARG A 18 10.645 2.199 -0.870 1.00 1.00 H new ATOM 0 HA ARG A 18 9.372 4.589 0.039 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.696 2.700 -2.238 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.843 4.198 -1.927 1.00 1.00 H new ATOM 0 HG2 ARG A 18 10.148 5.360 -2.153 1.00 1.00 H new ATOM 0 HG3 ARG A 18 10.715 3.844 -2.823 1.00 1.00 H new ATOM 0 HD2 ARG A 18 8.838 3.948 -4.526 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.395 5.521 -3.894 1.00 1.00 H new ATOM 0 HE ARG A 18 10.513 4.935 -5.726 1.00 1.00 H new ATOM 0 HH11 ARG A 18 9.647 7.293 -3.220 1.00 1.00 H new ATOM 0 HH12 ARG A 18 10.908 8.420 -3.730 1.00 1.00 H new ATOM 0 HH21 ARG A 18 12.186 6.262 -6.226 1.00 1.00 H new ATOM 0 HH22 ARG A 18 12.350 7.834 -5.436 1.00 1.00 H new ATOM 287 N VAL A 19 7.013 3.724 0.707 1.00 1.00 N ATOM 288 CA VAL A 19 5.811 3.268 1.370 1.00 1.00 C ATOM 289 C VAL A 19 4.726 3.035 0.306 1.00 1.00 C ATOM 290 O VAL A 19 3.619 3.549 0.375 1.00 1.00 O ATOM 291 CB VAL A 19 5.521 4.195 2.576 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.824 5.526 2.257 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.803 3.432 3.696 1.00 1.00 C ATOM 0 H VAL A 19 7.054 4.738 0.602 1.00 1.00 H new ATOM 0 HA VAL A 19 5.891 2.291 1.846 1.00 1.00 H new ATOM 0 HB VAL A 19 6.508 4.503 2.920 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.674 6.088 3.179 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.444 6.107 1.574 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.858 5.329 1.791 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.611 4.106 4.531 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.857 3.040 3.321 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.429 2.606 4.033 1.00 1.00 H new ATOM 303 N TYR A 20 5.045 2.222 -0.702 1.00 1.00 N ATOM 304 CA TYR A 20 4.143 1.739 -1.753 1.00 1.00 C ATOM 305 C TYR A 20 3.018 0.821 -1.255 1.00 1.00 C ATOM 306 O TYR A 20 2.443 0.075 -2.032 1.00 1.00 O ATOM 307 CB TYR A 20 4.948 0.982 -2.834 1.00 1.00 C ATOM 308 CG TYR A 20 5.393 -0.441 -2.468 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.742 -0.792 -1.145 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.324 -1.461 -3.437 1.00 1.00 C ATOM 311 CE1 TYR A 20 5.905 -2.141 -0.773 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.467 -2.812 -3.068 1.00 1.00 C ATOM 313 CZ TYR A 20 5.744 -3.158 -1.735 1.00 1.00 C ATOM 314 OH TYR A 20 5.897 -4.470 -1.408 1.00 1.00 O ATOM 0 H TYR A 20 5.993 1.862 -0.815 1.00 1.00 H new ATOM 0 HA TYR A 20 3.668 2.633 -2.156 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.344 0.931 -3.740 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.835 1.568 -3.075 1.00 1.00 H new ATOM 0 HD1 TYR A 20 5.886 -0.015 -0.408 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.160 -1.204 -4.473 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.153 -2.395 0.247 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.363 -3.586 -3.814 1.00 1.00 H new ATOM 0 HH TYR A 20 5.746 -5.025 -2.202 1.00 1.00 H new ATOM 324 N TYR A 21 2.710 0.843 0.029 1.00 1.00 N ATOM 325 CA TYR A 21 1.835 -0.059 0.771 1.00 1.00 C ATOM 326 C TYR A 21 1.948 -1.506 0.288 1.00 1.00 C ATOM 327 O TYR A 21 2.946 -1.903 -0.304 1.00 1.00 O ATOM 328 CB TYR A 21 0.414 0.529 0.783 1.00 1.00 C ATOM 329 CG TYR A 21 0.271 1.897 1.420 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.364 2.531 2.036 1.00 1.00 C ATOM 331 CD2 TYR A 21 -0.986 2.529 1.474 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.243 3.813 2.550 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.116 3.786 2.100 1.00 1.00 C ATOM 334 CZ TYR A 21 0.008 4.462 2.591 1.00 1.00 C ATOM 335 OH TYR A 21 -0.107 5.674 3.192 1.00 1.00 O ATOM 0 H TYR A 21 3.101 1.560 0.640 1.00 1.00 H new ATOM 0 HA TYR A 21 2.154 -0.128 1.811 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.057 0.589 -0.245 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.242 -0.166 1.308 1.00 1.00 H new ATOM 0 HD1 TYR A 21 2.309 2.013 2.110 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -1.850 2.051 1.036 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.120 4.319 2.925 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.094 4.233 2.202 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.035 5.984 3.129 1.00 1.00 H new ATOM 345 N PHE A 22 0.985 -2.348 0.630 1.00 1.00 N ATOM 346 CA PHE A 22 0.724 -3.573 -0.083 1.00 1.00 C ATOM 347 C PHE A 22 -0.700 -3.975 0.283 1.00 1.00 C ATOM 348 O PHE A 22 -1.020 -4.189 1.459 1.00 1.00 O ATOM 349 CB PHE A 22 1.793 -4.617 0.255 1.00 1.00 C ATOM 350 CG PHE A 22 1.508 -6.040 -0.163 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.728 -6.442 -1.492 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.088 -6.981 0.797 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.517 -7.781 -1.863 1.00 1.00 C ATOM 354 CE2 PHE A 22 0.891 -8.321 0.427 1.00 1.00 C ATOM 355 CZ PHE A 22 1.085 -8.713 -0.907 1.00 1.00 C ATOM 0 H PHE A 22 0.360 -2.191 1.421 1.00 1.00 H new ATOM 0 HA PHE A 22 0.787 -3.465 -1.166 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.730 -4.307 -0.209 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.952 -4.604 1.333 1.00 1.00 H new ATOM 0 HD1 PHE A 22 2.059 -5.723 -2.227 1.00 1.00 H new ATOM 0 HD2 PHE A 22 0.917 -6.672 1.818 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.687 -8.092 -2.883 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.591 -9.048 1.167 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.901 -9.736 -1.199 1.00 1.00 H new ATOM 365 N ASN A 23 -1.589 -3.989 -0.708 1.00 1.00 N ATOM 366 CA ASN A 23 -2.819 -4.747 -0.582 1.00 1.00 C ATOM 367 C ASN A 23 -2.410 -6.186 -0.612 1.00 1.00 C ATOM 368 O ASN A 23 -1.583 -6.572 -1.426 1.00 1.00 O ATOM 369 CB ASN A 23 -3.790 -4.525 -1.723 1.00 1.00 C ATOM 370 CG ASN A 23 -5.167 -5.098 -1.445 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.339 -6.305 -1.459 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.159 -4.270 -1.186 1.00 1.00 N ATOM 0 H ASN A 23 -1.479 -3.491 -1.591 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.328 -4.437 0.330 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.879 -3.456 -1.915 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.389 -4.980 -2.629 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.091 -4.636 -0.992 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.994 -3.263 -1.179 1.00 1.00 H new ATOM 379 N HIS A 24 -3.026 -6.972 0.236 1.00 1.00 N ATOM 380 CA HIS A 24 -2.632 -8.341 0.471 1.00 1.00 C ATOM 381 C HIS A 24 -3.727 -9.333 0.095 1.00 1.00 C ATOM 382 O HIS A 24 -3.485 -10.541 0.091 1.00 1.00 O ATOM 383 CB HIS A 24 -2.234 -8.452 1.943 1.00 1.00 C ATOM 384 CG HIS A 24 -3.246 -7.910 2.922 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.346 -8.560 3.413 1.00 1.00 N flip ATOM 386 CD2 HIS A 24 -3.255 -6.629 3.421 1.00 1.00 C flip ATOM 387 CE1 HIS A 24 -5.039 -7.657 4.222 1.00 1.00 C flip ATOM 388 NE2 HIS A 24 -4.362 -6.502 4.169 1.00 1.00 N flip ATOM 0 H HIS A 24 -3.828 -6.675 0.792 1.00 1.00 H new ATOM 0 HA HIS A 24 -1.788 -8.601 -0.168 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.052 -9.501 2.176 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -1.291 -7.925 2.089 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -2.510 -5.867 3.244 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.943 -7.851 4.780 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -4.650 -5.641 4.635 1.00 1.00 H new ATOM 396 N ILE A 25 -4.907 -8.830 -0.246 1.00 1.00 N ATOM 397 CA ILE A 25 -6.017 -9.556 -0.828 1.00 1.00 C ATOM 398 C ILE A 25 -5.718 -9.693 -2.325 1.00 1.00 C ATOM 399 O ILE A 25 -5.661 -10.807 -2.840 1.00 1.00 O ATOM 400 CB ILE A 25 -7.322 -8.785 -0.505 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.488 -8.508 1.011 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.551 -9.492 -1.086 1.00 1.00 C ATOM 403 CD1 ILE A 25 -7.519 -9.747 1.912 1.00 1.00 C ATOM 0 H ILE A 25 -5.123 -7.842 -0.113 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.149 -10.560 -0.424 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.238 -7.813 -0.991 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -6.670 -7.865 1.336 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -8.412 -7.949 1.161 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.448 -8.923 -0.840 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.452 -9.563 -2.169 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.629 -10.493 -0.663 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -7.638 -9.439 2.951 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -8.355 -10.385 1.625 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -6.586 -10.300 1.803 1.00 1.00 H new ATOM 415 N THR A 26 -5.448 -8.577 -3.004 1.00 1.00 N ATOM 416 CA THR A 26 -5.246 -8.496 -4.444 1.00 1.00 C ATOM 417 C THR A 26 -3.755 -8.400 -4.810 1.00 1.00 C ATOM 418 O THR A 26 -3.399 -8.398 -5.992 1.00 1.00 O ATOM 419 CB THR A 26 -6.067 -7.317 -5.012 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.419 -6.073 -4.817 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.475 -7.205 -4.407 1.00 1.00 C ATOM 0 H THR A 26 -5.361 -7.671 -2.544 1.00 1.00 H new ATOM 0 HA THR A 26 -5.604 -9.418 -4.903 1.00 1.00 H new ATOM 0 HB THR A 26 -6.153 -7.540 -6.076 1.00 1.00 H new ATOM 0 HG1 THR A 26 -5.970 -5.355 -5.192 1.00 1.00 H new ATOM 0 HG21 THR A 26 -7.995 -6.356 -4.851 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.032 -8.119 -4.611 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.398 -7.060 -3.329 1.00 1.00 H new ATOM 429 N ASN A 27 -2.878 -8.291 -3.807 1.00 1.00 N ATOM 430 CA ASN A 27 -1.413 -8.190 -3.904 1.00 1.00 C ATOM 431 C ASN A 27 -0.934 -6.858 -4.523 1.00 1.00 C ATOM 432 O ASN A 27 0.174 -6.792 -5.065 1.00 1.00 O ATOM 433 CB ASN A 27 -0.783 -9.426 -4.569 1.00 1.00 C ATOM 434 CG ASN A 27 -1.469 -10.730 -4.188 1.00 1.00 C ATOM 435 OD1 ASN A 27 -1.607 -11.059 -3.013 1.00 1.00 O ATOM 436 ND2 ASN A 27 -1.974 -11.462 -5.166 1.00 1.00 N ATOM 0 H ASN A 27 -3.192 -8.269 -2.837 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.044 -8.177 -2.878 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.821 -9.306 -5.652 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.270 -9.483 -4.291 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -2.488 -12.316 -4.950 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -1.849 -11.173 -6.136 1.00 1.00 H new ATOM 443 N ALA A 28 -1.781 -5.819 -4.536 1.00 1.00 N ATOM 444 CA ALA A 28 -1.501 -4.479 -5.076 1.00 1.00 C ATOM 445 C ALA A 28 -0.468 -3.711 -4.247 1.00 1.00 C ATOM 446 O ALA A 28 -0.093 -4.143 -3.161 1.00 1.00 O ATOM 447 CB ALA A 28 -2.797 -3.662 -5.124 1.00 1.00 C ATOM 0 H ALA A 28 -2.724 -5.892 -4.153 1.00 1.00 H new ATOM 0 HA ALA A 28 -1.090 -4.620 -6.075 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.587 -2.670 -5.524 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.521 -4.166 -5.764 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.206 -3.568 -4.118 1.00 1.00 H new ATOM 453 N SER A 29 -0.044 -2.535 -4.717 1.00 1.00 N ATOM 454 CA SER A 29 0.809 -1.610 -3.969 1.00 1.00 C ATOM 455 C SER A 29 0.614 -0.182 -4.536 1.00 1.00 C ATOM 456 O SER A 29 0.447 -0.048 -5.753 1.00 1.00 O ATOM 457 CB SER A 29 2.272 -2.086 -4.004 1.00 1.00 C ATOM 458 OG SER A 29 2.567 -2.994 -5.060 1.00 1.00 O ATOM 0 H SER A 29 -0.289 -2.193 -5.646 1.00 1.00 H new ATOM 0 HA SER A 29 0.526 -1.588 -2.917 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.923 -1.216 -4.096 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.510 -2.563 -3.053 1.00 1.00 H new ATOM 0 HG SER A 29 3.538 -3.053 -5.179 1.00 1.00 H new ATOM 464 N GLN A 30 0.562 0.870 -3.698 1.00 1.00 N ATOM 465 CA GLN A 30 0.180 2.234 -4.076 1.00 1.00 C ATOM 466 C GLN A 30 0.526 3.271 -2.997 1.00 1.00 C ATOM 467 O GLN A 30 1.041 2.917 -1.941 1.00 1.00 O ATOM 468 CB GLN A 30 -1.334 2.252 -4.329 1.00 1.00 C ATOM 469 CG GLN A 30 -1.678 2.409 -5.805 1.00 1.00 C ATOM 470 CD GLN A 30 -1.894 3.878 -6.139 1.00 1.00 C ATOM 471 OE1 GLN A 30 -0.984 4.686 -5.979 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.079 4.252 -6.589 1.00 1.00 N ATOM 0 H GLN A 30 0.793 0.786 -2.708 1.00 1.00 H new ATOM 0 HA GLN A 30 0.742 2.507 -4.969 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.773 1.328 -3.954 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.783 3.070 -3.766 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -0.874 2.003 -6.419 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -2.577 1.839 -6.039 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.819 3.561 -6.713 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -3.254 5.232 -6.812 1.00 1.00 H new ATOM 481 N TRP A 31 0.216 4.545 -3.275 1.00 1.00 N ATOM 482 CA TRP A 31 0.630 5.712 -2.497 1.00 1.00 C ATOM 483 C TRP A 31 -0.518 6.439 -1.779 1.00 1.00 C ATOM 484 O TRP A 31 -0.260 7.183 -0.826 1.00 1.00 O ATOM 485 CB TRP A 31 1.279 6.713 -3.461 1.00 1.00 C ATOM 486 CG TRP A 31 2.180 6.148 -4.517 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.889 6.114 -5.835 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.456 5.453 -4.380 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.908 5.494 -6.522 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.885 5.036 -5.675 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.283 5.093 -3.299 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.059 4.300 -5.886 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.445 4.334 -3.498 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.840 3.929 -4.784 1.00 1.00 C ATOM 0 H TRP A 31 -0.354 4.797 -4.083 1.00 1.00 H new ATOM 0 HA TRP A 31 1.306 5.347 -1.724 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.485 7.272 -3.956 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.853 7.428 -2.872 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.991 6.513 -6.283 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.933 5.388 -7.536 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.018 5.407 -2.300 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.358 4.022 -6.886 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.048 4.055 -2.646 1.00 1.00 H new ATOM 0 HH2 TRP A 31 6.734 3.339 -4.921 1.00 1.00 H new ATOM 505 N GLU A 32 -1.753 6.308 -2.272 1.00 1.00 N ATOM 506 CA GLU A 32 -2.973 6.892 -1.681 1.00 1.00 C ATOM 507 C GLU A 32 -3.305 6.195 -0.349 1.00 1.00 C ATOM 508 O GLU A 32 -2.570 5.304 0.064 1.00 1.00 O ATOM 509 CB GLU A 32 -4.128 6.834 -2.712 1.00 1.00 C ATOM 510 CG GLU A 32 -4.508 8.229 -3.248 1.00 1.00 C ATOM 511 CD GLU A 32 -5.323 9.080 -2.257 1.00 1.00 C ATOM 512 OE1 GLU A 32 -5.498 8.664 -1.091 1.00 1.00 O ATOM 513 OE2 GLU A 32 -5.769 10.190 -2.636 1.00 1.00 O ATOM 0 H GLU A 32 -1.943 5.776 -3.121 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.813 7.944 -1.443 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.836 6.195 -3.545 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -5.002 6.375 -2.249 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -3.597 8.767 -3.509 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -5.082 8.110 -4.167 1.00 1.00 H new ATOM 520 N ARG A 33 -4.370 6.577 0.365 1.00 1.00 N ATOM 521 CA ARG A 33 -4.695 6.012 1.681 1.00 1.00 C ATOM 522 C ARG A 33 -5.873 5.030 1.582 1.00 1.00 C ATOM 523 O ARG A 33 -6.895 5.396 1.004 1.00 1.00 O ATOM 524 CB ARG A 33 -4.962 7.131 2.693 1.00 1.00 C ATOM 525 CG ARG A 33 -4.979 6.567 4.124 1.00 1.00 C ATOM 526 CD ARG A 33 -5.080 7.680 5.173 1.00 1.00 C ATOM 527 NE ARG A 33 -5.818 7.228 6.360 1.00 1.00 N ATOM 528 CZ ARG A 33 -5.332 6.744 7.507 1.00 1.00 C ATOM 529 NH1 ARG A 33 -4.020 6.652 7.718 1.00 1.00 N ATOM 530 NH2 ARG A 33 -6.187 6.346 8.440 1.00 1.00 N ATOM 0 H ARG A 33 -5.031 7.286 0.048 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.836 5.444 2.039 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.193 7.899 2.607 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -5.916 7.609 2.472 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -5.822 5.885 4.236 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.073 5.986 4.297 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.080 8.000 5.464 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -5.579 8.547 4.740 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.834 7.292 6.301 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.365 6.954 6.997 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -3.670 6.280 8.601 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.191 6.413 8.274 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -5.840 5.973 9.324 1.00 1.00 H new ATOM 544 N PRO A 34 -5.758 3.787 2.091 1.00 1.00 N ATOM 545 CA PRO A 34 -6.848 2.817 2.084 1.00 1.00 C ATOM 546 C PRO A 34 -8.004 3.132 3.026 1.00 1.00 C ATOM 547 O PRO A 34 -8.001 4.149 3.728 1.00 1.00 O ATOM 548 CB PRO A 34 -6.210 1.451 2.368 1.00 1.00 C ATOM 549 CG PRO A 34 -4.753 1.641 1.995 1.00 1.00 C ATOM 550 CD PRO A 34 -4.510 3.095 2.349 1.00 1.00 C ATOM 0 HA PRO A 34 -7.336 2.840 1.109 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.320 1.169 3.415 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.674 0.663 1.775 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -4.100 0.972 2.556 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.576 1.446 0.937 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.216 3.198 3.394 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.702 3.512 1.748 1.00 1.00 H new ATOM 558 N SER A 35 -8.969 2.208 3.047 1.00 1.00 N ATOM 559 CA SER A 35 -10.240 2.310 3.744 1.00 1.00 C ATOM 560 C SER A 35 -10.940 3.605 3.319 1.00 1.00 C ATOM 561 O SER A 35 -11.022 4.568 4.088 1.00 1.00 O ATOM 562 CB SER A 35 -10.039 2.126 5.258 1.00 1.00 C ATOM 563 OG SER A 35 -11.188 1.568 5.874 1.00 1.00 O ATOM 0 H SER A 35 -8.872 1.323 2.549 1.00 1.00 H new ATOM 0 HA SER A 35 -10.916 1.502 3.464 1.00 1.00 H new ATOM 0 HB2 SER A 35 -9.180 1.479 5.435 1.00 1.00 H new ATOM 0 HB3 SER A 35 -9.812 3.089 5.715 1.00 1.00 H new ATOM 0 HG SER A 35 -11.026 1.463 6.835 1.00 1.00 H new ATOM 569 N GLY A 36 -11.400 3.637 2.068 1.00 1.00 N ATOM 570 CA GLY A 36 -12.142 4.751 1.502 1.00 1.00 C ATOM 571 C GLY A 36 -13.455 4.897 2.224 1.00 1.00 C ATOM 572 O GLY A 36 -13.700 5.943 2.850 1.00 1.00 O ATOM 573 OXT GLY A 36 -14.256 3.942 2.201 1.00 1.00 O ATOM 0 H GLY A 36 -11.261 2.870 1.410 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -11.562 5.670 1.589 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -12.316 4.584 0.439 1.00 1.00 H new TER 577 GLY A 36