USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 23 ASN : amide:sc= -1.63! C(o=-1.5!,f=-9.1!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.119 USER MOD Set 2.1: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 117:sc= 1.95 USER MOD Single : A 15 SER OG : rot 45:sc= 0.193 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 24 HIS :FLIP no HD1:sc= -1.05 F(o=-3!,f=-1.1) USER MOD Single : A 27 ASN : amide:sc= 0.703 K(o=0.7,f=-0.064) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.923 K(o=0.92,f=-0.031) USER MOD Single : A 35 SER OG : rot 14:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -10.343 4.837 -4.429 1.00 1.00 N ATOM 22 CA LYS A 3 -11.094 3.661 -3.982 1.00 1.00 C ATOM 23 C LYS A 3 -10.343 2.808 -2.966 1.00 1.00 C ATOM 24 O LYS A 3 -10.985 1.934 -2.391 1.00 1.00 O ATOM 25 CB LYS A 3 -11.433 2.766 -5.179 1.00 1.00 C ATOM 26 CG LYS A 3 -12.531 3.324 -6.087 1.00 1.00 C ATOM 27 CD LYS A 3 -13.940 3.291 -5.470 1.00 1.00 C ATOM 28 CE LYS A 3 -14.401 1.859 -5.160 1.00 1.00 C ATOM 29 NZ LYS A 3 -15.769 1.826 -4.605 1.00 1.00 N ATOM 0 HA LYS A 3 -11.991 4.051 -3.502 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.531 2.612 -5.771 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.743 1.788 -4.811 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -12.284 4.354 -6.345 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -12.541 2.756 -7.017 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -13.948 3.880 -4.553 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -14.647 3.759 -6.156 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -14.365 1.261 -6.071 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -13.711 1.402 -4.451 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -16.041 0.841 -4.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -15.799 2.375 -3.722 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -16.432 2.239 -5.292 1.00 1.00 H new ATOM 43 N LEU A 4 -9.037 3.029 -2.769 1.00 1.00 N ATOM 44 CA LEU A 4 -8.151 2.287 -1.872 1.00 1.00 C ATOM 45 C LEU A 4 -8.921 1.845 -0.600 1.00 1.00 C ATOM 46 O LEU A 4 -9.281 2.720 0.196 1.00 1.00 O ATOM 47 CB LEU A 4 -6.901 3.159 -1.563 1.00 1.00 C ATOM 48 CG LEU A 4 -5.543 2.497 -1.876 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.353 3.387 -1.506 1.00 1.00 C ATOM 50 CD2 LEU A 4 -5.326 1.209 -1.108 1.00 1.00 C ATOM 0 H LEU A 4 -8.545 3.774 -3.262 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.802 1.370 -2.347 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.975 4.086 -2.132 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.920 3.431 -0.508 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.588 2.316 -2.950 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.424 2.871 -1.748 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.407 4.319 -2.068 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.380 3.605 -0.438 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -4.355 0.789 -1.369 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -5.357 1.414 -0.038 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -6.110 0.496 -1.364 1.00 1.00 H new ATOM 62 N PRO A 5 -9.265 0.554 -0.425 1.00 1.00 N ATOM 63 CA PRO A 5 -10.045 0.055 0.711 1.00 1.00 C ATOM 64 C PRO A 5 -9.160 -0.312 1.904 1.00 1.00 C ATOM 65 O PRO A 5 -7.961 -0.480 1.729 1.00 1.00 O ATOM 66 CB PRO A 5 -10.706 -1.223 0.203 1.00 1.00 C ATOM 67 CG PRO A 5 -9.781 -1.747 -0.882 1.00 1.00 C ATOM 68 CD PRO A 5 -9.027 -0.516 -1.380 1.00 1.00 C ATOM 0 HA PRO A 5 -10.746 0.817 1.051 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.823 -1.951 1.006 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.702 -1.021 -0.192 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -9.096 -2.498 -0.489 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -10.344 -2.219 -1.688 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.961 -0.726 -1.463 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -9.374 -0.229 -2.373 1.00 1.00 H new ATOM 76 N PRO A 6 -9.711 -0.532 3.108 1.00 1.00 N ATOM 77 CA PRO A 6 -8.976 -1.188 4.183 1.00 1.00 C ATOM 78 C PRO A 6 -8.670 -2.649 3.802 1.00 1.00 C ATOM 79 O PRO A 6 -9.282 -3.206 2.886 1.00 1.00 O ATOM 80 CB PRO A 6 -9.893 -1.087 5.407 1.00 1.00 C ATOM 81 CG PRO A 6 -11.284 -1.093 4.779 1.00 1.00 C ATOM 82 CD PRO A 6 -11.091 -0.295 3.492 1.00 1.00 C ATOM 0 HA PRO A 6 -8.009 -0.725 4.382 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -9.752 -1.925 6.090 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -9.709 -0.177 5.978 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.629 -2.107 4.576 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.023 -0.630 5.433 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.780 -0.626 2.715 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.279 0.766 3.653 1.00 1.00 H new ATOM 90 N GLY A 7 -7.756 -3.298 4.525 1.00 1.00 N ATOM 91 CA GLY A 7 -7.333 -4.674 4.268 1.00 1.00 C ATOM 92 C GLY A 7 -6.035 -4.739 3.474 1.00 1.00 C ATOM 93 O GLY A 7 -5.927 -5.529 2.549 1.00 1.00 O ATOM 0 H GLY A 7 -7.280 -2.873 5.321 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.203 -5.195 5.216 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -8.118 -5.197 3.722 1.00 1.00 H new ATOM 97 N TRP A 8 -5.038 -3.916 3.800 1.00 1.00 N ATOM 98 CA TRP A 8 -3.860 -3.729 2.992 1.00 1.00 C ATOM 99 C TRP A 8 -2.575 -3.941 3.777 1.00 1.00 C ATOM 100 O TRP A 8 -2.451 -3.503 4.919 1.00 1.00 O ATOM 101 CB TRP A 8 -3.935 -2.318 2.423 1.00 1.00 C ATOM 102 CG TRP A 8 -4.819 -2.205 1.222 1.00 1.00 C ATOM 103 CD1 TRP A 8 -6.138 -2.498 1.107 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.394 -1.862 -0.115 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.521 -2.357 -0.201 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.476 -2.010 -1.009 1.00 1.00 C ATOM 107 CE3 TRP A 8 -3.166 -1.485 -0.668 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -5.338 -1.781 -2.378 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.995 -1.364 -2.054 1.00 1.00 C ATOM 110 CH2 TRP A 8 -4.081 -1.513 -2.921 1.00 1.00 C ATOM 0 H TRP A 8 -5.039 -3.355 4.652 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.835 -4.473 2.196 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.298 -1.642 3.197 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.931 -1.988 2.157 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.785 -2.796 1.919 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.476 -2.495 -0.533 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -2.331 -1.283 -0.013 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -6.206 -1.811 -3.019 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -2.015 -1.154 -2.456 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -3.950 -1.423 -3.989 1.00 1.00 H new ATOM 121 N GLU A 9 -1.596 -4.570 3.132 1.00 1.00 N ATOM 122 CA GLU A 9 -0.216 -4.562 3.576 1.00 1.00 C ATOM 123 C GLU A 9 0.330 -3.174 3.238 1.00 1.00 C ATOM 124 O GLU A 9 0.166 -2.705 2.106 1.00 1.00 O ATOM 125 CB GLU A 9 0.556 -5.643 2.804 1.00 1.00 C ATOM 126 CG GLU A 9 2.030 -5.719 3.202 1.00 1.00 C ATOM 127 CD GLU A 9 2.264 -6.483 4.492 1.00 1.00 C ATOM 128 OE1 GLU A 9 1.846 -5.976 5.559 1.00 1.00 O ATOM 129 OE2 GLU A 9 2.914 -7.548 4.449 1.00 1.00 O ATOM 0 H GLU A 9 -1.747 -5.104 2.276 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.120 -4.767 4.642 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.087 -6.612 2.978 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.483 -5.441 1.735 1.00 1.00 H new ATOM 0 HG2 GLU A 9 2.592 -6.195 2.399 1.00 1.00 H new ATOM 0 HG3 GLU A 9 2.423 -4.708 3.310 1.00 1.00 H new ATOM 136 N LYS A 10 0.988 -2.515 4.194 1.00 1.00 N ATOM 137 CA LYS A 10 1.549 -1.178 4.018 1.00 1.00 C ATOM 138 C LYS A 10 3.044 -1.327 4.212 1.00 1.00 C ATOM 139 O LYS A 10 3.604 -1.015 5.261 1.00 1.00 O ATOM 140 CB LYS A 10 0.857 -0.186 4.963 1.00 1.00 C ATOM 141 CG LYS A 10 -0.595 0.011 4.497 1.00 1.00 C ATOM 142 CD LYS A 10 -1.571 0.466 5.570 1.00 1.00 C ATOM 143 CE LYS A 10 -1.727 1.980 5.762 1.00 1.00 C ATOM 144 NZ LYS A 10 -0.657 2.589 6.572 1.00 1.00 N ATOM 0 H LYS A 10 1.147 -2.902 5.124 1.00 1.00 H new ATOM 0 HA LYS A 10 1.375 -0.757 3.028 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.877 -0.562 5.986 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.386 0.767 4.963 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.603 0.743 3.689 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -0.955 -0.929 4.079 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -2.551 0.050 5.337 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -1.258 0.033 6.520 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.748 2.461 4.784 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.688 2.180 6.236 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -0.827 3.611 6.660 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -0.649 2.157 7.518 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 0.261 2.429 6.111 1.00 1.00 H new ATOM 158 N ARG A 11 3.668 -1.903 3.190 1.00 1.00 N ATOM 159 CA ARG A 11 5.031 -2.433 3.256 1.00 1.00 C ATOM 160 C ARG A 11 5.981 -1.486 2.577 1.00 1.00 C ATOM 161 O ARG A 11 5.608 -0.806 1.616 1.00 1.00 O ATOM 162 CB ARG A 11 5.187 -3.795 2.551 1.00 1.00 C ATOM 163 CG ARG A 11 6.109 -4.742 3.331 1.00 1.00 C ATOM 164 CD ARG A 11 6.973 -5.630 2.429 1.00 1.00 C ATOM 165 NE ARG A 11 7.911 -6.396 3.263 1.00 1.00 N ATOM 166 CZ ARG A 11 9.063 -5.945 3.767 1.00 1.00 C ATOM 167 NH1 ARG A 11 9.625 -4.825 3.315 1.00 1.00 N ATOM 168 NH2 ARG A 11 9.633 -6.608 4.763 1.00 1.00 N ATOM 0 H ARG A 11 3.235 -2.018 2.274 1.00 1.00 H new ATOM 0 HA ARG A 11 5.251 -2.554 4.317 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.207 -4.257 2.434 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.588 -3.641 1.549 1.00 1.00 H new ATOM 0 HG2 ARG A 11 6.759 -4.153 3.978 1.00 1.00 H new ATOM 0 HG3 ARG A 11 5.503 -5.375 3.979 1.00 1.00 H new ATOM 0 HD2 ARG A 11 6.342 -6.307 1.853 1.00 1.00 H new ATOM 0 HD3 ARG A 11 7.521 -5.018 1.712 1.00 1.00 H new ATOM 0 HE ARG A 11 7.659 -7.361 3.476 1.00 1.00 H new ATOM 0 HH11 ARG A 11 9.175 -4.294 2.570 1.00 1.00 H new ATOM 0 HH12 ARG A 11 10.505 -4.499 3.714 1.00 1.00 H new ATOM 0 HH21 ARG A 11 9.192 -7.450 5.134 1.00 1.00 H new ATOM 0 HH22 ARG A 11 10.513 -6.277 5.159 1.00 1.00 H new ATOM 182 N MET A 12 7.238 -1.561 2.995 1.00 1.00 N ATOM 183 CA MET A 12 8.313 -0.766 2.429 1.00 1.00 C ATOM 184 C MET A 12 9.094 -1.581 1.397 1.00 1.00 C ATOM 185 O MET A 12 9.099 -2.808 1.469 1.00 1.00 O ATOM 186 CB MET A 12 9.176 -0.160 3.548 1.00 1.00 C ATOM 187 CG MET A 12 8.334 0.826 4.375 1.00 1.00 C ATOM 188 SD MET A 12 9.217 1.714 5.678 1.00 1.00 S ATOM 189 CE MET A 12 7.855 2.692 6.365 1.00 1.00 C ATOM 0 H MET A 12 7.540 -2.183 3.745 1.00 1.00 H new ATOM 0 HA MET A 12 7.903 0.083 1.881 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.563 -0.951 4.191 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.037 0.353 3.119 1.00 1.00 H new ATOM 0 HG2 MET A 12 7.895 1.557 3.697 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.509 0.277 4.830 1.00 1.00 H new ATOM 0 HE1 MET A 12 8.225 3.304 7.187 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.443 3.337 5.589 1.00 1.00 H new ATOM 0 HE3 MET A 12 7.076 2.024 6.733 1.00 1.00 H new ATOM 199 N SER A 13 9.733 -0.901 0.436 1.00 1.00 N ATOM 200 CA SER A 13 10.218 -1.513 -0.815 1.00 1.00 C ATOM 201 C SER A 13 11.643 -1.118 -1.205 1.00 1.00 C ATOM 202 O SER A 13 12.139 -1.414 -2.295 1.00 1.00 O ATOM 203 CB SER A 13 9.251 -1.104 -1.930 1.00 1.00 C ATOM 204 OG SER A 13 9.223 -2.030 -2.993 1.00 1.00 O ATOM 0 H SER A 13 9.931 0.097 0.502 1.00 1.00 H new ATOM 0 HA SER A 13 10.251 -2.591 -0.660 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.248 -1.002 -1.516 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.539 -0.125 -2.314 1.00 1.00 H new ATOM 0 HG SER A 13 8.329 -2.426 -3.059 1.00 1.00 H new ATOM 210 N ARG A 14 12.288 -0.351 -0.343 1.00 1.00 N ATOM 211 CA ARG A 14 13.470 0.441 -0.682 1.00 1.00 C ATOM 212 C ARG A 14 14.286 0.719 0.578 1.00 1.00 C ATOM 213 O ARG A 14 14.890 1.780 0.679 1.00 1.00 O ATOM 214 CB ARG A 14 12.996 1.717 -1.422 1.00 1.00 C ATOM 215 CG ARG A 14 14.038 2.611 -2.127 1.00 1.00 C ATOM 216 CD ARG A 14 14.727 1.948 -3.322 1.00 1.00 C ATOM 217 NE ARG A 14 15.890 1.133 -2.927 1.00 1.00 N ATOM 218 CZ ARG A 14 16.134 -0.137 -3.283 1.00 1.00 C ATOM 219 NH1 ARG A 14 15.324 -0.793 -4.107 1.00 1.00 N ATOM 220 NH2 ARG A 14 17.191 -0.744 -2.761 1.00 1.00 N ATOM 0 H ARG A 14 12.004 -0.256 0.632 1.00 1.00 H new ATOM 0 HA ARG A 14 14.141 -0.096 -1.353 1.00 1.00 H new ATOM 0 HB2 ARG A 14 12.267 1.409 -2.172 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.467 2.338 -0.699 1.00 1.00 H new ATOM 0 HG2 ARG A 14 13.548 3.524 -2.465 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.797 2.906 -1.402 1.00 1.00 H new ATOM 0 HD2 ARG A 14 14.009 1.318 -3.847 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.049 2.718 -4.024 1.00 1.00 H new ATOM 0 HE ARG A 14 16.579 1.580 -2.322 1.00 1.00 H new ATOM 0 HH11 ARG A 14 14.496 -0.331 -4.483 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.530 -1.758 -4.363 1.00 1.00 H new ATOM 0 HH21 ARG A 14 17.794 -0.245 -2.107 1.00 1.00 H new ATOM 0 HH22 ARG A 14 17.401 -1.710 -3.014 1.00 1.00 H new ATOM 234 N SER A 15 14.260 -0.178 1.571 1.00 1.00 N ATOM 235 CA SER A 15 14.882 -0.007 2.883 1.00 1.00 C ATOM 236 C SER A 15 14.504 1.348 3.473 1.00 1.00 C ATOM 237 O SER A 15 15.225 2.336 3.370 1.00 1.00 O ATOM 238 CB SER A 15 16.389 -0.270 2.840 1.00 1.00 C ATOM 239 OG SER A 15 17.030 0.193 1.655 1.00 1.00 O ATOM 0 H SER A 15 13.786 -1.076 1.476 1.00 1.00 H new ATOM 0 HA SER A 15 14.489 -0.763 3.563 1.00 1.00 H new ATOM 0 HB2 SER A 15 16.854 0.208 3.702 1.00 1.00 H new ATOM 0 HB3 SER A 15 16.562 -1.342 2.938 1.00 1.00 H new ATOM 0 HG SER A 15 16.710 1.094 1.441 1.00 1.00 H new ATOM 245 N SER A 16 13.299 1.403 4.016 1.00 1.00 N ATOM 246 CA SER A 16 12.550 2.589 4.401 1.00 1.00 C ATOM 247 C SER A 16 12.169 3.523 3.235 1.00 1.00 C ATOM 248 O SER A 16 11.257 4.329 3.388 1.00 1.00 O ATOM 249 CB SER A 16 13.327 3.326 5.494 1.00 1.00 C ATOM 250 OG SER A 16 12.474 3.884 6.478 1.00 1.00 O ATOM 0 H SER A 16 12.777 0.550 4.215 1.00 1.00 H new ATOM 0 HA SER A 16 11.586 2.251 4.782 1.00 1.00 H new ATOM 0 HB2 SER A 16 14.024 2.636 5.970 1.00 1.00 H new ATOM 0 HB3 SER A 16 13.923 4.119 5.041 1.00 1.00 H new ATOM 0 HG SER A 16 13.013 4.343 7.156 1.00 1.00 H new ATOM 256 N GLY A 17 12.798 3.434 2.059 1.00 1.00 N ATOM 257 CA GLY A 17 12.737 4.511 1.079 1.00 1.00 C ATOM 258 C GLY A 17 11.383 4.729 0.398 1.00 1.00 C ATOM 259 O GLY A 17 11.157 5.832 -0.097 1.00 1.00 O ATOM 0 H GLY A 17 13.352 2.629 1.768 1.00 1.00 H new ATOM 0 HA2 GLY A 17 13.026 5.439 1.572 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.481 4.315 0.307 1.00 1.00 H new ATOM 263 N ARG A 18 10.495 3.733 0.325 1.00 1.00 N ATOM 264 CA ARG A 18 9.156 3.832 -0.266 1.00 1.00 C ATOM 265 C ARG A 18 8.234 2.924 0.503 1.00 1.00 C ATOM 266 O ARG A 18 8.723 1.911 1.008 1.00 1.00 O ATOM 267 CB ARG A 18 9.107 3.327 -1.721 1.00 1.00 C ATOM 268 CG ARG A 18 10.127 3.894 -2.714 1.00 1.00 C ATOM 269 CD ARG A 18 9.943 5.367 -3.090 1.00 1.00 C ATOM 270 NE ARG A 18 11.029 5.778 -3.996 1.00 1.00 N ATOM 271 CZ ARG A 18 12.273 6.140 -3.656 1.00 1.00 C ATOM 272 NH1 ARG A 18 12.609 6.348 -2.387 1.00 1.00 N ATOM 273 NH2 ARG A 18 13.197 6.260 -4.593 1.00 1.00 N ATOM 0 H ARG A 18 10.696 2.802 0.689 1.00 1.00 H new ATOM 0 HA ARG A 18 8.873 4.884 -0.234 1.00 1.00 H new ATOM 0 HB2 ARG A 18 9.226 2.244 -1.703 1.00 1.00 H new ATOM 0 HB3 ARG A 18 8.111 3.532 -2.112 1.00 1.00 H new ATOM 0 HG2 ARG A 18 11.125 3.768 -2.293 1.00 1.00 H new ATOM 0 HG3 ARG A 18 10.088 3.298 -3.626 1.00 1.00 H new ATOM 0 HD2 ARG A 18 8.977 5.513 -3.573 1.00 1.00 H new ATOM 0 HD3 ARG A 18 9.948 5.986 -2.193 1.00 1.00 H new ATOM 0 HE ARG A 18 10.810 5.788 -4.992 1.00 1.00 H new ATOM 0 HH11 ARG A 18 11.914 6.232 -1.650 1.00 1.00 H new ATOM 0 HH12 ARG A 18 13.562 6.623 -2.150 1.00 1.00 H new ATOM 0 HH21 ARG A 18 12.961 6.077 -5.568 1.00 1.00 H new ATOM 0 HH22 ARG A 18 14.146 6.535 -4.341 1.00 1.00 H new ATOM 287 N VAL A 19 6.929 3.190 0.447 1.00 1.00 N ATOM 288 CA VAL A 19 5.904 2.373 1.070 1.00 1.00 C ATOM 289 C VAL A 19 4.741 2.141 0.088 1.00 1.00 C ATOM 290 O VAL A 19 3.620 2.602 0.256 1.00 1.00 O ATOM 291 CB VAL A 19 5.593 2.980 2.451 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.744 4.250 2.451 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.940 1.948 3.374 1.00 1.00 C ATOM 0 H VAL A 19 6.553 4.000 -0.046 1.00 1.00 H new ATOM 0 HA VAL A 19 6.222 1.353 1.286 1.00 1.00 H new ATOM 0 HB VAL A 19 6.574 3.278 2.820 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.590 4.585 3.477 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.256 5.030 1.887 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.779 4.042 1.989 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.732 2.405 4.341 1.00 1.00 H new ATOM 0 HG22 VAL A 19 4.008 1.600 2.929 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.615 1.103 3.510 1.00 1.00 H new ATOM 303 N TYR A 20 5.030 1.455 -1.015 1.00 1.00 N ATOM 304 CA TYR A 20 4.069 1.145 -2.069 1.00 1.00 C ATOM 305 C TYR A 20 3.041 0.073 -1.639 1.00 1.00 C ATOM 306 O TYR A 20 3.194 -1.095 -1.988 1.00 1.00 O ATOM 307 CB TYR A 20 4.841 0.766 -3.366 1.00 1.00 C ATOM 308 CG TYR A 20 5.539 -0.600 -3.423 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.958 -1.252 -2.249 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.621 -1.304 -4.642 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.327 -2.603 -2.270 1.00 1.00 C ATOM 312 CE2 TYR A 20 6.041 -2.646 -4.678 1.00 1.00 C ATOM 313 CZ TYR A 20 6.384 -3.313 -3.482 1.00 1.00 C ATOM 314 OH TYR A 20 6.797 -4.611 -3.474 1.00 1.00 O ATOM 0 H TYR A 20 5.963 1.090 -1.205 1.00 1.00 H new ATOM 0 HA TYR A 20 3.469 2.032 -2.273 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.138 0.816 -4.198 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.596 1.533 -3.540 1.00 1.00 H new ATOM 0 HD1 TYR A 20 5.996 -0.704 -1.319 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.357 -0.805 -5.563 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.570 -3.105 -1.345 1.00 1.00 H new ATOM 0 HE2 TYR A 20 6.101 -3.167 -5.622 1.00 1.00 H new ATOM 0 HH TYR A 20 6.781 -4.965 -4.388 1.00 1.00 H new ATOM 324 N TYR A 21 2.012 0.418 -0.853 1.00 1.00 N ATOM 325 CA TYR A 21 1.089 -0.562 -0.238 1.00 1.00 C ATOM 326 C TYR A 21 0.640 -1.586 -1.264 1.00 1.00 C ATOM 327 O TYR A 21 0.252 -1.134 -2.332 1.00 1.00 O ATOM 328 CB TYR A 21 -0.194 0.091 0.274 1.00 1.00 C ATOM 329 CG TYR A 21 -0.097 1.282 1.177 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.110 1.646 1.787 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.282 1.966 1.493 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.130 2.735 2.651 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.257 3.016 2.425 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.040 3.430 2.983 1.00 1.00 C ATOM 335 OH TYR A 21 0.005 4.497 3.819 1.00 1.00 O ATOM 0 H TYR A 21 1.791 1.386 -0.621 1.00 1.00 H new ATOM 0 HA TYR A 21 1.645 -1.013 0.584 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.782 0.385 -0.595 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.764 -0.674 0.800 1.00 1.00 H new ATOM 0 HD1 TYR A 21 2.013 1.088 1.589 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.211 1.685 1.020 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.070 3.053 3.077 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.176 3.505 2.712 1.00 1.00 H new ATOM 0 HH TYR A 21 -0.898 4.858 3.938 1.00 1.00 H new ATOM 345 N PHE A 22 0.675 -2.894 -0.977 1.00 1.00 N ATOM 346 CA PHE A 22 0.485 -3.954 -1.980 1.00 1.00 C ATOM 347 C PHE A 22 -0.886 -4.635 -1.868 1.00 1.00 C ATOM 348 O PHE A 22 -1.183 -5.586 -2.584 1.00 1.00 O ATOM 349 CB PHE A 22 1.730 -4.881 -2.040 1.00 1.00 C ATOM 350 CG PHE A 22 1.500 -6.370 -1.822 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.121 -7.198 -2.898 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.609 -6.931 -0.537 1.00 1.00 C ATOM 353 CE1 PHE A 22 0.786 -8.543 -2.679 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.259 -8.274 -0.313 1.00 1.00 C ATOM 355 CZ PHE A 22 0.818 -9.073 -1.381 1.00 1.00 C ATOM 0 H PHE A 22 0.837 -3.251 -0.035 1.00 1.00 H new ATOM 0 HA PHE A 22 0.433 -3.510 -2.974 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.201 -4.751 -3.014 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.444 -4.536 -1.292 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.088 -6.794 -3.899 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.964 -6.326 0.284 1.00 1.00 H new ATOM 0 HE1 PHE A 22 0.503 -9.171 -3.511 1.00 1.00 H new ATOM 0 HE2 PHE A 22 1.329 -8.692 0.681 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.505 -10.091 -1.203 1.00 1.00 H new ATOM 365 N ASN A 23 -1.771 -4.109 -1.024 1.00 1.00 N ATOM 366 CA ASN A 23 -2.959 -4.801 -0.480 1.00 1.00 C ATOM 367 C ASN A 23 -2.500 -6.100 0.207 1.00 1.00 C ATOM 368 O ASN A 23 -1.310 -6.351 0.337 1.00 1.00 O ATOM 369 CB ASN A 23 -3.967 -5.027 -1.639 1.00 1.00 C ATOM 370 CG ASN A 23 -5.415 -5.272 -1.242 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.683 -5.810 -0.192 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.387 -4.999 -2.091 1.00 1.00 N ATOM 0 H ASN A 23 -1.686 -3.152 -0.681 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.472 -4.209 0.278 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.935 -4.156 -2.293 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.626 -5.879 -2.227 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.350 -5.241 -1.859 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -6.175 -4.546 -2.980 1.00 1.00 H new ATOM 379 N HIS A 24 -3.402 -6.924 0.720 1.00 1.00 N ATOM 380 CA HIS A 24 -3.172 -8.318 1.000 1.00 1.00 C ATOM 381 C HIS A 24 -4.252 -9.198 0.370 1.00 1.00 C ATOM 382 O HIS A 24 -4.327 -10.394 0.658 1.00 1.00 O ATOM 383 CB HIS A 24 -3.044 -8.489 2.509 1.00 1.00 C ATOM 384 CG HIS A 24 -4.148 -8.058 3.439 1.00 1.00 C ATOM 385 ND1 HIS A 24 -5.388 -8.624 3.582 1.00 1.00 N flip ATOM 386 CD2 HIS A 24 -4.004 -7.132 4.446 1.00 1.00 C flip ATOM 387 CE1 HIS A 24 -6.023 -7.997 4.654 1.00 1.00 C flip ATOM 388 NE2 HIS A 24 -5.163 -7.080 5.115 1.00 1.00 N flip ATOM 0 H HIS A 24 -4.346 -6.621 0.958 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.240 -8.652 0.543 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.866 -9.548 2.695 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.144 -7.956 2.815 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -3.118 -6.552 4.658 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -7.011 -8.209 5.036 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -5.364 -6.429 5.874 1.00 1.00 H new ATOM 396 N ILE A 25 -5.069 -8.604 -0.496 1.00 1.00 N ATOM 397 CA ILE A 25 -6.285 -9.144 -1.061 1.00 1.00 C ATOM 398 C ILE A 25 -6.073 -9.062 -2.568 1.00 1.00 C ATOM 399 O ILE A 25 -5.613 -10.036 -3.167 1.00 1.00 O ATOM 400 CB ILE A 25 -7.519 -8.392 -0.496 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.442 -8.218 1.044 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.792 -9.139 -0.913 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.406 -7.192 1.613 1.00 1.00 C ATOM 0 H ILE A 25 -4.877 -7.664 -0.841 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.495 -10.180 -0.795 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.537 -7.385 -0.913 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -7.637 -9.181 1.516 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -6.426 -7.931 1.314 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.665 -8.618 -0.520 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.851 -9.178 -2.001 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.766 -10.153 -0.515 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.282 -7.137 2.695 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -8.199 -6.216 1.174 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.429 -7.485 1.379 1.00 1.00 H new ATOM 415 N THR A 26 -6.264 -7.893 -3.179 1.00 1.00 N ATOM 416 CA THR A 26 -6.165 -7.746 -4.628 1.00 1.00 C ATOM 417 C THR A 26 -4.735 -7.517 -5.126 1.00 1.00 C ATOM 418 O THR A 26 -4.544 -7.170 -6.291 1.00 1.00 O ATOM 419 CB THR A 26 -7.130 -6.677 -5.136 1.00 1.00 C ATOM 420 OG1 THR A 26 -6.690 -5.350 -4.887 1.00 1.00 O ATOM 421 CG2 THR A 26 -8.539 -6.879 -4.555 1.00 1.00 C ATOM 0 H THR A 26 -6.490 -7.029 -2.687 1.00 1.00 H new ATOM 0 HA THR A 26 -6.464 -8.703 -5.056 1.00 1.00 H new ATOM 0 HB THR A 26 -7.161 -6.803 -6.218 1.00 1.00 H new ATOM 0 HG1 THR A 26 -7.350 -4.715 -5.237 1.00 1.00 H new ATOM 0 HG21 THR A 26 -9.204 -6.103 -4.935 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.918 -7.858 -4.850 1.00 1.00 H new ATOM 0 HG23 THR A 26 -8.496 -6.820 -3.467 1.00 1.00 H new ATOM 429 N ASN A 27 -3.749 -7.706 -4.240 1.00 1.00 N ATOM 430 CA ASN A 27 -2.330 -7.861 -4.532 1.00 1.00 C ATOM 431 C ASN A 27 -1.817 -6.901 -5.621 1.00 1.00 C ATOM 432 O ASN A 27 -1.451 -7.325 -6.716 1.00 1.00 O ATOM 433 CB ASN A 27 -2.026 -9.348 -4.761 1.00 1.00 C ATOM 434 CG ASN A 27 -2.797 -10.129 -5.825 1.00 1.00 C ATOM 435 OD1 ASN A 27 -3.134 -11.284 -5.578 1.00 1.00 O ATOM 436 ND2 ASN A 27 -3.029 -9.597 -7.007 1.00 1.00 N ATOM 0 H ASN A 27 -3.940 -7.757 -3.239 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.746 -7.546 -3.667 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.966 -9.429 -5.003 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.176 -9.860 -3.810 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -3.494 -10.145 -7.731 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -2.744 -8.637 -7.199 1.00 1.00 H new ATOM 443 N ALA A 28 -1.809 -5.602 -5.316 1.00 1.00 N ATOM 444 CA ALA A 28 -1.557 -4.502 -6.236 1.00 1.00 C ATOM 445 C ALA A 28 -0.855 -3.369 -5.492 1.00 1.00 C ATOM 446 O ALA A 28 -1.416 -2.863 -4.521 1.00 1.00 O ATOM 447 CB ALA A 28 -2.906 -4.002 -6.756 1.00 1.00 C ATOM 0 H ALA A 28 -1.989 -5.276 -4.366 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.927 -4.834 -7.061 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.745 -3.176 -7.449 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.421 -4.813 -7.271 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.515 -3.660 -5.919 1.00 1.00 H new ATOM 453 N SER A 29 0.354 -2.967 -5.906 1.00 1.00 N ATOM 454 CA SER A 29 1.059 -1.888 -5.216 1.00 1.00 C ATOM 455 C SER A 29 0.508 -0.505 -5.598 1.00 1.00 C ATOM 456 O SER A 29 -0.014 -0.338 -6.706 1.00 1.00 O ATOM 457 CB SER A 29 2.568 -1.993 -5.428 1.00 1.00 C ATOM 458 OG SER A 29 2.879 -1.922 -6.808 1.00 1.00 O ATOM 0 H SER A 29 0.854 -3.366 -6.701 1.00 1.00 H new ATOM 0 HA SER A 29 0.876 -2.004 -4.148 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.074 -1.189 -4.893 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.935 -2.932 -5.014 1.00 1.00 H new ATOM 0 HG SER A 29 3.849 -1.989 -6.929 1.00 1.00 H new ATOM 464 N GLN A 30 0.640 0.506 -4.730 1.00 1.00 N ATOM 465 CA GLN A 30 0.066 1.857 -4.880 1.00 1.00 C ATOM 466 C GLN A 30 1.078 2.916 -4.407 1.00 1.00 C ATOM 467 O GLN A 30 2.226 2.571 -4.126 1.00 1.00 O ATOM 468 CB GLN A 30 -1.242 1.970 -4.063 1.00 1.00 C ATOM 469 CG GLN A 30 -2.318 0.915 -4.344 1.00 1.00 C ATOM 470 CD GLN A 30 -3.111 1.107 -5.630 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.312 1.358 -5.604 1.00 1.00 O ATOM 472 NE2 GLN A 30 -2.490 0.957 -6.785 1.00 1.00 N ATOM 0 H GLN A 30 1.172 0.404 -3.866 1.00 1.00 H new ATOM 0 HA GLN A 30 -0.159 2.030 -5.932 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -0.988 1.924 -3.004 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.674 2.954 -4.245 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.841 -0.064 -4.376 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -3.016 0.902 -3.507 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -1.492 0.748 -6.804 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -3.008 1.050 -7.659 1.00 1.00 H new ATOM 481 N TRP A 31 0.696 4.193 -4.323 1.00 1.00 N ATOM 482 CA TRP A 31 1.400 5.250 -3.594 1.00 1.00 C ATOM 483 C TRP A 31 0.459 6.004 -2.629 1.00 1.00 C ATOM 484 O TRP A 31 0.921 6.724 -1.742 1.00 1.00 O ATOM 485 CB TRP A 31 1.975 6.252 -4.595 1.00 1.00 C ATOM 486 CG TRP A 31 2.914 5.756 -5.659 1.00 1.00 C ATOM 487 CD1 TRP A 31 2.688 5.875 -6.987 1.00 1.00 C ATOM 488 CD2 TRP A 31 4.246 5.167 -5.532 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.786 5.424 -7.688 1.00 1.00 N ATOM 490 CE2 TRP A 31 4.804 5.043 -6.842 1.00 1.00 C ATOM 491 CE3 TRP A 31 5.051 4.725 -4.456 1.00 1.00 C ATOM 492 CZ2 TRP A 31 6.105 4.579 -7.069 1.00 1.00 C ATOM 493 CZ3 TRP A 31 6.351 4.237 -4.678 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.890 4.185 -5.976 1.00 1.00 C ATOM 0 H TRP A 31 -0.149 4.533 -4.781 1.00 1.00 H new ATOM 0 HA TRP A 31 2.192 4.782 -3.009 1.00 1.00 H new ATOM 0 HB2 TRP A 31 1.137 6.737 -5.095 1.00 1.00 H new ATOM 0 HB3 TRP A 31 2.497 7.023 -4.028 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.784 6.264 -7.431 1.00 1.00 H new ATOM 0 HE1 TRP A 31 3.838 5.378 -8.706 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.661 4.763 -3.449 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 6.499 4.525 -8.073 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.943 3.898 -3.841 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.903 3.843 -6.130 1.00 1.00 H new ATOM 505 N GLU A 32 -0.852 5.874 -2.835 1.00 1.00 N ATOM 506 CA GLU A 32 -1.962 6.470 -2.095 1.00 1.00 C ATOM 507 C GLU A 32 -2.093 5.839 -0.692 1.00 1.00 C ATOM 508 O GLU A 32 -1.226 5.071 -0.263 1.00 1.00 O ATOM 509 CB GLU A 32 -3.240 6.307 -2.944 1.00 1.00 C ATOM 510 CG GLU A 32 -3.178 6.814 -4.390 1.00 1.00 C ATOM 511 CD GLU A 32 -2.757 5.711 -5.372 1.00 1.00 C ATOM 512 OE1 GLU A 32 -1.547 5.409 -5.474 1.00 1.00 O ATOM 513 OE2 GLU A 32 -3.630 5.158 -6.075 1.00 1.00 O ATOM 0 H GLU A 32 -1.195 5.292 -3.599 1.00 1.00 H new ATOM 0 HA GLU A 32 -1.785 7.532 -1.925 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.501 5.249 -2.966 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.054 6.826 -2.437 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -4.154 7.203 -4.679 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -2.473 7.643 -4.453 1.00 1.00 H new ATOM 520 N ARG A 33 -3.169 6.146 0.046 1.00 1.00 N ATOM 521 CA ARG A 33 -3.555 5.393 1.251 1.00 1.00 C ATOM 522 C ARG A 33 -5.045 5.047 1.277 1.00 1.00 C ATOM 523 O ARG A 33 -5.828 5.865 0.788 1.00 1.00 O ATOM 524 CB ARG A 33 -3.117 6.096 2.560 1.00 1.00 C ATOM 525 CG ARG A 33 -3.915 7.337 3.015 1.00 1.00 C ATOM 526 CD ARG A 33 -3.215 8.683 2.784 1.00 1.00 C ATOM 527 NE ARG A 33 -2.940 8.955 1.366 1.00 1.00 N ATOM 528 CZ ARG A 33 -3.806 9.309 0.411 1.00 1.00 C ATOM 529 NH1 ARG A 33 -5.098 9.482 0.673 1.00 1.00 N ATOM 530 NH2 ARG A 33 -3.350 9.455 -0.823 1.00 1.00 N ATOM 0 H ARG A 33 -3.795 6.920 -0.173 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.008 4.452 1.195 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -3.155 5.361 3.364 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.074 6.392 2.448 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.870 7.347 2.490 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.136 7.238 4.078 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.836 9.483 3.187 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.277 8.698 3.339 1.00 1.00 H new ATOM 0 HE ARG A 33 -1.967 8.862 1.074 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.449 9.344 1.621 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.738 9.752 -0.074 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -2.362 9.298 -1.024 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.986 9.724 -1.573 1.00 1.00 H new ATOM 544 N PRO A 34 -5.466 3.891 1.827 1.00 1.00 N ATOM 545 CA PRO A 34 -6.853 3.676 2.196 1.00 1.00 C ATOM 546 C PRO A 34 -7.146 4.322 3.541 1.00 1.00 C ATOM 547 O PRO A 34 -6.226 4.731 4.251 1.00 1.00 O ATOM 548 CB PRO A 34 -6.998 2.166 2.262 1.00 1.00 C ATOM 549 CG PRO A 34 -5.631 1.591 2.584 1.00 1.00 C ATOM 550 CD PRO A 34 -4.672 2.735 2.246 1.00 1.00 C ATOM 0 HA PRO A 34 -7.554 4.119 1.488 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.723 1.883 3.026 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.365 1.774 1.313 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.555 1.300 3.632 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.420 0.702 1.990 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.062 2.988 3.113 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.989 2.436 1.451 1.00 1.00 H new ATOM 558 N SER A 35 -8.426 4.393 3.909 1.00 1.00 N ATOM 559 CA SER A 35 -8.885 4.700 5.259 1.00 1.00 C ATOM 560 C SER A 35 -10.365 4.366 5.511 1.00 1.00 C ATOM 561 O SER A 35 -10.768 4.446 6.673 1.00 1.00 O ATOM 562 CB SER A 35 -8.642 6.188 5.554 1.00 1.00 C ATOM 563 OG SER A 35 -7.282 6.406 5.893 1.00 1.00 O ATOM 0 H SER A 35 -9.192 4.233 3.255 1.00 1.00 H new ATOM 0 HA SER A 35 -8.309 4.063 5.930 1.00 1.00 H new ATOM 0 HB2 SER A 35 -8.907 6.787 4.683 1.00 1.00 H new ATOM 0 HB3 SER A 35 -9.285 6.513 6.372 1.00 1.00 H new ATOM 0 HG SER A 35 -6.753 5.619 5.646 1.00 1.00 H new ATOM 569 N GLY A 36 -11.159 4.009 4.494 1.00 1.00 N ATOM 570 CA GLY A 36 -12.613 3.988 4.580 1.00 1.00 C ATOM 571 C GLY A 36 -13.163 2.624 4.254 1.00 1.00 C ATOM 572 O GLY A 36 -12.987 1.714 5.079 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.771 2.461 3.172 1.00 1.00 O ATOM 0 H GLY A 36 -10.801 3.725 3.582 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -12.924 4.277 5.584 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.030 4.724 3.893 1.00 1.00 H new