USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 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= 1.35 K(o=1.3,f=-13!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -136:sc= 1.25 (180deg=0.426) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.0286 (180deg=-0.188) USER MOD Single : A 12 MET CE :methyl -144:sc= 0 (180deg=-0.0377) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00458 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -1.5 F(o=-3!,f=-1.5) USER MOD Single : A 27 ASN : amide:sc= 0.137 X(o=0.14,f=-0.071) USER MOD Single : A 29 SER OG : rot 180:sc= 0.011 USER MOD Single : A 30 GLN : amide:sc= 1 K(o=1,f=-0.18) USER MOD Single : A 35 SER OG : rot 33:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -10.291 4.477 -4.044 1.00 1.00 N ATOM 22 CA LYS A 3 -8.856 4.770 -4.159 1.00 1.00 C ATOM 23 C LYS A 3 -7.950 3.587 -3.810 1.00 1.00 C ATOM 24 O LYS A 3 -7.316 3.016 -4.690 1.00 1.00 O ATOM 25 CB LYS A 3 -8.511 6.044 -3.373 1.00 1.00 C ATOM 26 CG LYS A 3 -9.115 6.149 -1.956 1.00 1.00 C ATOM 27 CD LYS A 3 -8.314 7.169 -1.154 1.00 1.00 C ATOM 28 CE LYS A 3 -8.825 7.377 0.267 1.00 1.00 C ATOM 29 NZ LYS A 3 -8.199 8.581 0.843 1.00 1.00 N ATOM 0 HA LYS A 3 -8.650 4.954 -5.213 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.426 6.114 -3.290 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.842 6.906 -3.953 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.161 6.451 -2.013 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.090 5.177 -1.462 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -7.273 6.847 -1.112 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -8.331 8.124 -1.679 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -9.910 7.485 0.263 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.594 6.505 0.879 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -7.897 8.382 1.818 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -7.372 8.849 0.272 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -8.886 9.362 0.846 1.00 1.00 H new ATOM 43 N LEU A 4 -7.888 3.237 -2.529 1.00 1.00 N ATOM 44 CA LEU A 4 -7.473 1.933 -2.045 1.00 1.00 C ATOM 45 C LEU A 4 -8.733 1.450 -1.296 1.00 1.00 C ATOM 46 O LEU A 4 -9.355 2.282 -0.629 1.00 1.00 O ATOM 47 CB LEU A 4 -6.257 1.977 -1.092 1.00 1.00 C ATOM 48 CG LEU A 4 -4.855 2.175 -1.703 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.639 3.637 -2.065 1.00 1.00 C ATOM 50 CD2 LEU A 4 -3.700 1.819 -0.747 1.00 1.00 C ATOM 0 H LEU A 4 -8.135 3.879 -1.776 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.140 1.285 -2.856 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.424 2.782 -0.377 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.244 1.045 -0.526 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.835 1.509 -2.565 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.645 3.762 -2.495 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.391 3.947 -2.791 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.726 4.251 -1.168 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.747 1.985 -1.250 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.756 2.448 0.141 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.779 0.772 -0.455 1.00 1.00 H new ATOM 62 N PRO A 5 -9.143 0.177 -1.359 1.00 1.00 N ATOM 63 CA PRO A 5 -10.129 -0.401 -0.446 1.00 1.00 C ATOM 64 C PRO A 5 -9.523 -0.621 0.941 1.00 1.00 C ATOM 65 O PRO A 5 -8.312 -0.530 1.078 1.00 1.00 O ATOM 66 CB PRO A 5 -10.484 -1.761 -1.043 1.00 1.00 C ATOM 67 CG PRO A 5 -9.321 -2.133 -1.951 1.00 1.00 C ATOM 68 CD PRO A 5 -8.693 -0.794 -2.328 1.00 1.00 C ATOM 0 HA PRO A 5 -10.991 0.257 -0.335 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.623 -2.507 -0.261 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.417 -1.710 -1.604 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.606 -2.777 -1.438 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.663 -2.675 -2.833 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.605 -0.865 -2.325 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.990 -0.499 -3.334 1.00 1.00 H new ATOM 76 N PRO A 6 -10.283 -0.994 1.976 1.00 1.00 N ATOM 77 CA PRO A 6 -9.682 -1.634 3.142 1.00 1.00 C ATOM 78 C PRO A 6 -9.165 -3.032 2.734 1.00 1.00 C ATOM 79 O PRO A 6 -9.728 -3.642 1.820 1.00 1.00 O ATOM 80 CB PRO A 6 -10.823 -1.700 4.158 1.00 1.00 C ATOM 81 CG PRO A 6 -12.081 -1.809 3.289 1.00 1.00 C ATOM 82 CD PRO A 6 -11.733 -1.026 2.025 1.00 1.00 C ATOM 0 HA PRO A 6 -8.825 -1.104 3.557 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.719 -2.559 4.821 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.849 -0.812 4.789 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -12.319 -2.848 3.061 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.951 -1.386 3.792 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -12.145 -1.508 1.139 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.147 -0.018 2.061 1.00 1.00 H new ATOM 90 N GLY A 7 -8.140 -3.578 3.401 1.00 1.00 N ATOM 91 CA GLY A 7 -7.526 -4.861 3.028 1.00 1.00 C ATOM 92 C GLY A 7 -6.077 -4.714 2.574 1.00 1.00 C ATOM 93 O GLY A 7 -5.658 -5.334 1.597 1.00 1.00 O ATOM 0 H GLY A 7 -7.711 -3.142 4.217 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.568 -5.540 3.880 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -8.108 -5.318 2.228 1.00 1.00 H new ATOM 97 N TRP A 8 -5.303 -3.878 3.264 1.00 1.00 N ATOM 98 CA TRP A 8 -3.970 -3.468 2.866 1.00 1.00 C ATOM 99 C TRP A 8 -3.003 -3.599 4.038 1.00 1.00 C ATOM 100 O TRP A 8 -3.404 -3.685 5.199 1.00 1.00 O ATOM 101 CB TRP A 8 -4.056 -2.031 2.362 1.00 1.00 C ATOM 102 CG TRP A 8 -4.732 -1.896 1.035 1.00 1.00 C ATOM 103 CD1 TRP A 8 -6.039 -2.105 0.774 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.142 -1.584 -0.259 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.295 -1.850 -0.540 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.170 -1.516 -1.231 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.842 -1.327 -0.712 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.929 -1.192 -2.567 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.570 -1.133 -2.082 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.612 -1.060 -3.012 1.00 1.00 C ATOM 0 H TRP A 8 -5.602 -3.457 4.144 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.589 -4.108 2.071 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.593 -1.430 3.096 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.049 -1.620 2.290 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.773 -2.426 1.498 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.224 -1.903 -0.958 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -2.033 -1.276 0.001 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.753 -1.045 -3.250 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.547 -1.040 -2.416 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -3.401 -0.904 -4.060 1.00 1.00 H new ATOM 121 N GLU A 9 -1.718 -3.612 3.721 1.00 1.00 N ATOM 122 CA GLU A 9 -0.590 -3.875 4.598 1.00 1.00 C ATOM 123 C GLU A 9 0.525 -2.914 4.168 1.00 1.00 C ATOM 124 O GLU A 9 0.634 -2.573 2.991 1.00 1.00 O ATOM 125 CB GLU A 9 -0.263 -5.367 4.445 1.00 1.00 C ATOM 126 CG GLU A 9 1.138 -5.765 4.907 1.00 1.00 C ATOM 127 CD GLU A 9 1.190 -7.257 5.232 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.735 -7.618 6.339 1.00 1.00 O ATOM 129 OE2 GLU A 9 1.719 -8.059 4.425 1.00 1.00 O ATOM 0 H GLU A 9 -1.413 -3.423 2.766 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.767 -3.698 5.659 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -0.995 -5.945 5.010 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -0.378 -5.644 3.397 1.00 1.00 H new ATOM 0 HG2 GLU A 9 1.864 -5.531 4.129 1.00 1.00 H new ATOM 0 HG3 GLU A 9 1.416 -5.185 5.787 1.00 1.00 H new ATOM 136 N LYS A 10 1.291 -2.369 5.110 1.00 1.00 N ATOM 137 CA LYS A 10 2.081 -1.154 4.896 1.00 1.00 C ATOM 138 C LYS A 10 3.531 -1.580 4.697 1.00 1.00 C ATOM 139 O LYS A 10 4.107 -2.187 5.603 1.00 1.00 O ATOM 140 CB LYS A 10 1.918 -0.230 6.113 1.00 1.00 C ATOM 141 CG LYS A 10 0.545 0.435 6.359 1.00 1.00 C ATOM 142 CD LYS A 10 -0.692 -0.068 5.587 1.00 1.00 C ATOM 143 CE LYS A 10 -1.952 0.705 5.975 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.321 0.520 7.392 1.00 1.00 N ATOM 0 H LYS A 10 1.383 -2.758 6.048 1.00 1.00 H new ATOM 0 HA LYS A 10 1.748 -0.602 4.017 1.00 1.00 H new ATOM 0 HB2 LYS A 10 2.170 -0.807 7.003 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.660 0.564 6.027 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.325 0.345 7.423 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.654 1.498 6.144 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.518 0.033 4.516 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.840 -1.129 5.787 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.797 1.766 5.780 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.780 0.383 5.343 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.285 0.876 7.549 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.282 -0.491 7.632 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.656 1.044 7.995 1.00 1.00 H new ATOM 158 N ARG A 11 4.118 -1.337 3.524 1.00 1.00 N ATOM 159 CA ARG A 11 5.348 -1.995 3.082 1.00 1.00 C ATOM 160 C ARG A 11 6.343 -0.998 2.518 1.00 1.00 C ATOM 161 O ARG A 11 5.965 0.029 1.965 1.00 1.00 O ATOM 162 CB ARG A 11 4.996 -3.021 2.006 1.00 1.00 C ATOM 163 CG ARG A 11 4.264 -4.246 2.571 1.00 1.00 C ATOM 164 CD ARG A 11 4.525 -5.478 1.704 1.00 1.00 C ATOM 165 NE ARG A 11 5.876 -6.041 1.920 1.00 1.00 N ATOM 166 CZ ARG A 11 6.447 -6.946 1.118 1.00 1.00 C ATOM 167 NH1 ARG A 11 5.802 -7.391 0.053 1.00 1.00 N ATOM 168 NH2 ARG A 11 7.657 -7.431 1.358 1.00 1.00 N ATOM 0 H ARG A 11 3.748 -0.670 2.847 1.00 1.00 H new ATOM 0 HA ARG A 11 5.810 -2.479 3.943 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.371 -2.547 1.249 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.909 -3.347 1.508 1.00 1.00 H new ATOM 0 HG2 ARG A 11 4.597 -4.436 3.591 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.193 -4.047 2.617 1.00 1.00 H new ATOM 0 HD2 ARG A 11 3.777 -6.240 1.924 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.409 -5.211 0.654 1.00 1.00 H new ATOM 0 HE ARG A 11 6.405 -5.719 2.731 1.00 1.00 H new ATOM 0 HH11 ARG A 11 4.866 -7.044 -0.159 1.00 1.00 H new ATOM 0 HH12 ARG A 11 6.240 -8.081 -0.557 1.00 1.00 H new ATOM 0 HH21 ARG A 11 8.181 -7.115 2.174 1.00 1.00 H new ATOM 0 HH22 ARG A 11 8.065 -8.121 0.727 1.00 1.00 H new ATOM 182 N MET A 12 7.635 -1.288 2.651 1.00 1.00 N ATOM 183 CA MET A 12 8.654 -0.323 2.268 1.00 1.00 C ATOM 184 C MET A 12 8.910 -0.397 0.760 1.00 1.00 C ATOM 185 O MET A 12 9.085 -1.489 0.224 1.00 1.00 O ATOM 186 CB MET A 12 9.935 -0.526 3.080 1.00 1.00 C ATOM 187 CG MET A 12 10.735 0.782 3.088 1.00 1.00 C ATOM 188 SD MET A 12 12.351 0.664 3.890 1.00 1.00 S ATOM 189 CE MET A 12 11.820 0.541 5.610 1.00 1.00 C ATOM 0 H MET A 12 7.994 -2.170 3.016 1.00 1.00 H new ATOM 0 HA MET A 12 8.293 0.680 2.495 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.691 -0.824 4.100 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.531 -1.329 2.647 1.00 1.00 H new ATOM 0 HG2 MET A 12 10.877 1.113 2.059 1.00 1.00 H new ATOM 0 HG3 MET A 12 10.148 1.550 3.592 1.00 1.00 H new ATOM 0 HE1 MET A 12 12.526 1.072 6.248 1.00 1.00 H new ATOM 0 HE2 MET A 12 10.830 0.984 5.718 1.00 1.00 H new ATOM 0 HE3 MET A 12 11.783 -0.508 5.905 1.00 1.00 H new ATOM 199 N SER A 13 8.946 0.750 0.076 1.00 1.00 N ATOM 200 CA SER A 13 9.407 0.856 -1.301 1.00 1.00 C ATOM 201 C SER A 13 10.872 1.281 -1.302 1.00 1.00 C ATOM 202 O SER A 13 11.262 2.160 -0.530 1.00 1.00 O ATOM 203 CB SER A 13 8.617 1.932 -2.069 1.00 1.00 C ATOM 204 OG SER A 13 8.657 1.719 -3.472 1.00 1.00 O ATOM 0 H SER A 13 8.650 1.641 0.474 1.00 1.00 H new ATOM 0 HA SER A 13 9.267 -0.113 -1.779 1.00 1.00 H new ATOM 0 HB2 SER A 13 7.581 1.931 -1.731 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.026 2.916 -1.840 1.00 1.00 H new ATOM 0 HG SER A 13 8.143 2.421 -3.924 1.00 1.00 H new ATOM 210 N ARG A 14 11.605 0.757 -2.284 1.00 1.00 N ATOM 211 CA ARG A 14 12.866 1.252 -2.825 1.00 1.00 C ATOM 212 C ARG A 14 13.909 1.631 -1.777 1.00 1.00 C ATOM 213 O ARG A 14 14.087 2.809 -1.453 1.00 1.00 O ATOM 214 CB ARG A 14 12.559 2.365 -3.854 1.00 1.00 C ATOM 215 CG ARG A 14 13.554 2.461 -5.017 1.00 1.00 C ATOM 216 CD ARG A 14 15.005 2.720 -4.597 1.00 1.00 C ATOM 217 NE ARG A 14 15.868 2.900 -5.771 1.00 1.00 N ATOM 218 CZ ARG A 14 16.409 1.949 -6.537 1.00 1.00 C ATOM 219 NH1 ARG A 14 16.227 0.654 -6.293 1.00 1.00 N ATOM 220 NH2 ARG A 14 17.150 2.319 -7.571 1.00 1.00 N ATOM 0 H ARG A 14 11.305 -0.094 -2.759 1.00 1.00 H new ATOM 0 HA ARG A 14 13.363 0.429 -3.338 1.00 1.00 H new ATOM 0 HB2 ARG A 14 11.562 2.198 -4.261 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.535 3.323 -3.335 1.00 1.00 H new ATOM 0 HG2 ARG A 14 13.515 1.534 -5.588 1.00 1.00 H new ATOM 0 HG3 ARG A 14 13.235 3.261 -5.685 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.052 3.608 -3.967 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.369 1.885 -3.998 1.00 1.00 H new ATOM 0 HE ARG A 14 16.079 3.863 -6.032 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.658 0.360 -5.499 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.656 -0.045 -6.900 1.00 1.00 H new ATOM 0 HH21 ARG A 14 17.296 3.310 -7.766 1.00 1.00 H new ATOM 0 HH22 ARG A 14 17.575 1.613 -8.172 1.00 1.00 H new ATOM 234 N SER A 15 14.696 0.635 -1.358 1.00 1.00 N ATOM 235 CA SER A 15 15.739 0.794 -0.348 1.00 1.00 C ATOM 236 C SER A 15 15.095 1.365 0.926 1.00 1.00 C ATOM 237 O SER A 15 13.895 1.170 1.130 1.00 1.00 O ATOM 238 CB SER A 15 16.886 1.626 -0.948 1.00 1.00 C ATOM 239 OG SER A 15 18.085 1.439 -0.229 1.00 1.00 O ATOM 0 H SER A 15 14.623 -0.317 -1.718 1.00 1.00 H new ATOM 0 HA SER A 15 16.195 -0.150 -0.051 1.00 1.00 H new ATOM 0 HB2 SER A 15 17.036 1.344 -1.990 1.00 1.00 H new ATOM 0 HB3 SER A 15 16.615 2.682 -0.940 1.00 1.00 H new ATOM 0 HG SER A 15 18.796 1.978 -0.633 1.00 1.00 H new ATOM 245 N SER A 16 15.844 2.045 1.793 1.00 1.00 N ATOM 246 CA SER A 16 15.277 2.780 2.920 1.00 1.00 C ATOM 247 C SER A 16 14.449 3.967 2.391 1.00 1.00 C ATOM 248 O SER A 16 14.924 5.106 2.381 1.00 1.00 O ATOM 249 CB SER A 16 16.398 3.212 3.872 1.00 1.00 C ATOM 250 OG SER A 16 17.297 2.145 4.112 1.00 1.00 O ATOM 0 H SER A 16 16.861 2.101 1.733 1.00 1.00 H new ATOM 0 HA SER A 16 14.602 2.144 3.493 1.00 1.00 H new ATOM 0 HB2 SER A 16 16.937 4.058 3.445 1.00 1.00 H new ATOM 0 HB3 SER A 16 15.969 3.550 4.815 1.00 1.00 H new ATOM 0 HG SER A 16 18.005 2.444 4.720 1.00 1.00 H new ATOM 256 N GLY A 17 13.266 3.708 1.826 1.00 1.00 N ATOM 257 CA GLY A 17 12.494 4.660 1.054 1.00 1.00 C ATOM 258 C GLY A 17 11.122 4.896 1.662 1.00 1.00 C ATOM 259 O GLY A 17 11.019 5.371 2.795 1.00 1.00 O ATOM 0 H GLY A 17 12.813 2.797 1.902 1.00 1.00 H new ATOM 0 HA2 GLY A 17 13.034 5.605 0.997 1.00 1.00 H new ATOM 0 HA3 GLY A 17 12.382 4.295 0.033 1.00 1.00 H new ATOM 263 N ARG A 18 10.085 4.694 0.850 1.00 1.00 N ATOM 264 CA ARG A 18 8.694 5.067 1.126 1.00 1.00 C ATOM 265 C ARG A 18 7.959 3.936 1.795 1.00 1.00 C ATOM 266 O ARG A 18 8.496 2.838 1.886 1.00 1.00 O ATOM 267 CB ARG A 18 7.997 5.454 -0.191 1.00 1.00 C ATOM 268 CG ARG A 18 8.325 6.906 -0.589 1.00 1.00 C ATOM 269 CD ARG A 18 9.572 7.076 -1.467 1.00 1.00 C ATOM 270 NE ARG A 18 10.766 7.348 -0.646 1.00 1.00 N ATOM 271 CZ ARG A 18 12.012 7.607 -1.064 1.00 1.00 C ATOM 272 NH1 ARG A 18 12.351 7.530 -2.343 1.00 1.00 N ATOM 273 NH2 ARG A 18 12.937 7.925 -0.170 1.00 1.00 N ATOM 0 H ARG A 18 10.194 4.246 -0.060 1.00 1.00 H new ATOM 0 HA ARG A 18 8.685 5.920 1.804 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.312 4.777 -0.985 1.00 1.00 H new ATOM 0 HB3 ARG A 18 6.919 5.339 -0.082 1.00 1.00 H new ATOM 0 HG2 ARG A 18 7.468 7.323 -1.118 1.00 1.00 H new ATOM 0 HG3 ARG A 18 8.457 7.494 0.319 1.00 1.00 H new ATOM 0 HD2 ARG A 18 9.731 6.174 -2.057 1.00 1.00 H new ATOM 0 HD3 ARG A 18 9.417 7.894 -2.171 1.00 1.00 H new ATOM 0 HE ARG A 18 10.626 7.338 0.364 1.00 1.00 H new ATOM 0 HH11 ARG A 18 11.654 7.267 -3.040 1.00 1.00 H new ATOM 0 HH12 ARG A 18 13.308 7.733 -2.630 1.00 1.00 H new ATOM 0 HH21 ARG A 18 12.695 7.970 0.820 1.00 1.00 H new ATOM 0 HH22 ARG A 18 13.891 8.125 -0.472 1.00 1.00 H new ATOM 287 N VAL A 19 6.711 4.180 2.177 1.00 1.00 N ATOM 288 CA VAL A 19 5.822 3.163 2.679 1.00 1.00 C ATOM 289 C VAL A 19 4.564 3.187 1.812 1.00 1.00 C ATOM 290 O VAL A 19 3.527 3.771 2.139 1.00 1.00 O ATOM 291 CB VAL A 19 5.725 3.293 4.204 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.895 4.474 4.725 1.00 1.00 C ATOM 293 CG2 VAL A 19 5.190 1.991 4.821 1.00 1.00 C ATOM 0 H VAL A 19 6.290 5.109 2.142 1.00 1.00 H new ATOM 0 HA VAL A 19 6.166 2.134 2.579 1.00 1.00 H new ATOM 0 HB VAL A 19 6.749 3.494 4.518 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.896 4.467 5.815 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.328 5.408 4.368 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.871 4.387 4.363 1.00 1.00 H new ATOM 0 HG21 VAL A 19 5.127 2.100 5.904 1.00 1.00 H new ATOM 0 HG22 VAL A 19 4.199 1.779 4.420 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.864 1.169 4.578 1.00 1.00 H new ATOM 303 N TYR A 20 4.693 2.573 0.632 1.00 1.00 N ATOM 304 CA TYR A 20 3.525 2.252 -0.168 1.00 1.00 C ATOM 305 C TYR A 20 2.743 1.182 0.590 1.00 1.00 C ATOM 306 O TYR A 20 3.269 0.530 1.496 1.00 1.00 O ATOM 307 CB TYR A 20 3.909 1.756 -1.568 1.00 1.00 C ATOM 308 CG TYR A 20 4.314 0.294 -1.621 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.581 -0.120 -1.208 1.00 1.00 C ATOM 310 CD2 TYR A 20 3.375 -0.671 -1.991 1.00 1.00 C ATOM 311 CE1 TYR A 20 5.897 -1.494 -1.143 1.00 1.00 C ATOM 312 CE2 TYR A 20 3.648 -2.040 -1.857 1.00 1.00 C ATOM 313 CZ TYR A 20 4.921 -2.466 -1.446 1.00 1.00 C ATOM 314 OH TYR A 20 5.171 -3.797 -1.323 1.00 1.00 O ATOM 0 H TYR A 20 5.584 2.295 0.221 1.00 1.00 H new ATOM 0 HA TYR A 20 2.920 3.146 -0.318 1.00 1.00 H new ATOM 0 HB2 TYR A 20 3.066 1.912 -2.241 1.00 1.00 H new ATOM 0 HB3 TYR A 20 4.733 2.363 -1.943 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.324 0.615 -0.937 1.00 1.00 H new ATOM 0 HD2 TYR A 20 2.421 -0.357 -2.388 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.892 -1.803 -0.860 1.00 1.00 H new ATOM 0 HE2 TYR A 20 2.878 -2.767 -2.070 1.00 1.00 H new ATOM 0 HH TYR A 20 4.372 -4.305 -1.578 1.00 1.00 H new ATOM 324 N TYR A 21 1.485 0.972 0.235 1.00 1.00 N ATOM 325 CA TYR A 21 0.708 -0.089 0.848 1.00 1.00 C ATOM 326 C TYR A 21 0.523 -1.182 -0.196 1.00 1.00 C ATOM 327 O TYR A 21 0.448 -0.885 -1.384 1.00 1.00 O ATOM 328 CB TYR A 21 -0.612 0.480 1.362 1.00 1.00 C ATOM 329 CG TYR A 21 -0.556 1.567 2.437 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.639 2.053 3.009 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.774 2.056 2.929 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.618 3.057 3.986 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.811 3.041 3.932 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.607 3.558 4.459 1.00 1.00 C ATOM 335 OH TYR A 21 -0.634 4.475 5.463 1.00 1.00 O ATOM 0 H TYR A 21 0.986 1.517 -0.468 1.00 1.00 H new ATOM 0 HA TYR A 21 1.213 -0.522 1.712 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -1.157 0.883 0.508 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.202 -0.348 1.755 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.586 1.644 2.688 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.700 1.669 2.531 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.546 3.447 4.377 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.760 3.402 4.299 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.563 4.713 5.664 1.00 1.00 H new ATOM 345 N PHE A 22 0.430 -2.427 0.248 1.00 1.00 N ATOM 346 CA PHE A 22 0.231 -3.633 -0.530 1.00 1.00 C ATOM 347 C PHE A 22 -1.154 -4.161 -0.145 1.00 1.00 C ATOM 348 O PHE A 22 -1.393 -4.441 1.030 1.00 1.00 O ATOM 349 CB PHE A 22 1.380 -4.614 -0.212 1.00 1.00 C ATOM 350 CG PHE A 22 1.012 -6.084 -0.214 1.00 1.00 C ATOM 351 CD1 PHE A 22 0.781 -6.761 -1.424 1.00 1.00 C ATOM 352 CD2 PHE A 22 0.901 -6.783 1.005 1.00 1.00 C ATOM 353 CE1 PHE A 22 0.421 -8.120 -1.404 1.00 1.00 C ATOM 354 CE2 PHE A 22 0.516 -8.135 1.025 1.00 1.00 C ATOM 355 CZ PHE A 22 0.268 -8.803 -0.185 1.00 1.00 C ATOM 0 H PHE A 22 0.498 -2.632 1.245 1.00 1.00 H new ATOM 0 HA PHE A 22 0.256 -3.473 -1.608 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.177 -4.458 -0.938 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.787 -4.362 0.767 1.00 1.00 H new ATOM 0 HD1 PHE A 22 0.880 -6.240 -2.365 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.114 -6.274 1.934 1.00 1.00 H new ATOM 0 HE1 PHE A 22 0.260 -8.644 -2.334 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.412 -8.656 1.965 1.00 1.00 H new ATOM 0 HZ PHE A 22 -0.039 -9.838 -0.179 1.00 1.00 H new ATOM 365 N ASN A 23 -2.090 -4.236 -1.094 1.00 1.00 N ATOM 366 CA ASN A 23 -3.364 -4.923 -0.898 1.00 1.00 C ATOM 367 C ASN A 23 -3.048 -6.382 -0.798 1.00 1.00 C ATOM 368 O ASN A 23 -2.368 -6.942 -1.656 1.00 1.00 O ATOM 369 CB ASN A 23 -4.302 -4.791 -2.081 1.00 1.00 C ATOM 370 CG ASN A 23 -5.717 -5.301 -1.833 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.914 -6.422 -1.388 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.732 -4.532 -2.173 1.00 1.00 N ATOM 0 H ASN A 23 -1.984 -3.821 -2.020 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.845 -4.491 -0.020 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -4.354 -3.741 -2.370 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.878 -5.334 -2.926 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.688 -4.872 -2.065 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -6.562 -3.597 -2.544 1.00 1.00 H new ATOM 379 N HIS A 24 -3.596 -6.991 0.220 1.00 1.00 N ATOM 380 CA HIS A 24 -3.238 -8.326 0.598 1.00 1.00 C ATOM 381 C HIS A 24 -4.185 -9.386 0.052 1.00 1.00 C ATOM 382 O HIS A 24 -3.858 -10.573 0.085 1.00 1.00 O ATOM 383 CB HIS A 24 -3.058 -8.335 2.117 1.00 1.00 C ATOM 384 CG HIS A 24 -4.241 -8.052 3.011 1.00 1.00 C ATOM 385 ND1 HIS A 24 -5.361 -8.821 3.171 1.00 1.00 N flip ATOM 386 CD2 HIS A 24 -4.336 -7.008 3.904 1.00 1.00 C flip ATOM 387 CE1 HIS A 24 -6.171 -8.213 4.128 1.00 1.00 C flip ATOM 388 NE2 HIS A 24 -5.525 -7.107 4.521 1.00 1.00 N flip ATOM 0 H HIS A 24 -4.310 -6.568 0.813 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.294 -8.613 0.134 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.668 -9.315 2.393 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.285 -7.605 2.358 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -3.589 -6.247 4.077 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -7.129 -8.564 4.482 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -5.886 -6.433 5.196 1.00 1.00 H new ATOM 396 N ILE A 25 -5.321 -8.966 -0.487 1.00 1.00 N ATOM 397 CA ILE A 25 -6.381 -9.776 -1.059 1.00 1.00 C ATOM 398 C ILE A 25 -6.127 -9.841 -2.562 1.00 1.00 C ATOM 399 O ILE A 25 -6.162 -10.923 -3.149 1.00 1.00 O ATOM 400 CB ILE A 25 -7.748 -9.140 -0.704 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.882 -8.839 0.812 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.917 -10.019 -1.174 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.653 -7.564 1.088 1.00 1.00 C ATOM 0 H ILE A 25 -5.540 -7.971 -0.538 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.397 -10.791 -0.662 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.790 -8.190 -1.237 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -8.382 -9.675 1.302 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -6.888 -8.760 1.252 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.860 -9.542 -0.908 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.866 -10.145 -2.256 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.855 -10.995 -0.692 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.716 -7.403 2.164 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -8.140 -6.721 0.624 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.658 -7.650 0.674 1.00 1.00 H new ATOM 415 N THR A 26 -5.846 -8.696 -3.186 1.00 1.00 N ATOM 416 CA THR A 26 -5.752 -8.582 -4.634 1.00 1.00 C ATOM 417 C THR A 26 -4.315 -8.677 -5.134 1.00 1.00 C ATOM 418 O THR A 26 -4.103 -8.993 -6.308 1.00 1.00 O ATOM 419 CB THR A 26 -6.476 -7.313 -5.109 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.726 -6.154 -4.824 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.863 -7.189 -4.457 1.00 1.00 C ATOM 0 H THR A 26 -5.677 -7.819 -2.694 1.00 1.00 H new ATOM 0 HA THR A 26 -6.260 -9.437 -5.080 1.00 1.00 H new ATOM 0 HB THR A 26 -6.593 -7.402 -6.189 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.212 -5.364 -5.140 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.352 -6.282 -4.812 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.469 -8.055 -4.723 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.753 -7.142 -3.374 1.00 1.00 H new ATOM 429 N ASN A 27 -3.358 -8.485 -4.222 1.00 1.00 N ATOM 430 CA ASN A 27 -1.925 -8.309 -4.441 1.00 1.00 C ATOM 431 C ASN A 27 -1.668 -7.207 -5.469 1.00 1.00 C ATOM 432 O ASN A 27 -1.663 -7.445 -6.679 1.00 1.00 O ATOM 433 CB ASN A 27 -1.248 -9.661 -4.695 1.00 1.00 C ATOM 434 CG ASN A 27 0.219 -9.577 -5.106 1.00 1.00 C ATOM 435 OD1 ASN A 27 1.102 -9.976 -4.349 1.00 1.00 O ATOM 436 ND2 ASN A 27 0.519 -9.096 -6.296 1.00 1.00 N ATOM 0 H ASN A 27 -3.588 -8.446 -3.229 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.438 -7.940 -3.539 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -1.323 -10.264 -3.790 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -1.799 -10.186 -5.475 1.00 1.00 H new ATOM 0 HD21 ASN A 27 1.492 -9.052 -6.598 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.222 -8.768 -6.915 1.00 1.00 H new ATOM 443 N ALA A 28 -1.484 -5.985 -4.971 1.00 1.00 N ATOM 444 CA ALA A 28 -1.118 -4.805 -5.740 1.00 1.00 C ATOM 445 C ALA A 28 -0.394 -3.841 -4.801 1.00 1.00 C ATOM 446 O ALA A 28 -0.865 -3.653 -3.677 1.00 1.00 O ATOM 447 CB ALA A 28 -2.400 -4.160 -6.282 1.00 1.00 C ATOM 0 H ALA A 28 -1.592 -5.786 -3.976 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.468 -5.060 -6.577 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.144 -3.273 -6.862 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.924 -4.872 -6.920 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.044 -3.876 -5.450 1.00 1.00 H new ATOM 453 N SER A 29 0.713 -3.224 -5.230 1.00 1.00 N ATOM 454 CA SER A 29 1.251 -2.035 -4.569 1.00 1.00 C ATOM 455 C SER A 29 0.413 -0.809 -4.959 1.00 1.00 C ATOM 456 O SER A 29 -0.417 -0.887 -5.868 1.00 1.00 O ATOM 457 CB SER A 29 2.752 -1.860 -4.886 1.00 1.00 C ATOM 458 OG SER A 29 3.122 -2.133 -6.222 1.00 1.00 O ATOM 0 H SER A 29 1.255 -3.533 -6.037 1.00 1.00 H new ATOM 0 HA SER A 29 1.181 -2.153 -3.488 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.040 -0.836 -4.649 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.324 -2.513 -4.227 1.00 1.00 H new ATOM 0 HG SER A 29 4.086 -1.995 -6.329 1.00 1.00 H new ATOM 464 N GLN A 30 0.624 0.335 -4.305 1.00 1.00 N ATOM 465 CA GLN A 30 0.042 1.614 -4.714 1.00 1.00 C ATOM 466 C GLN A 30 0.964 2.731 -4.229 1.00 1.00 C ATOM 467 O GLN A 30 2.188 2.605 -4.282 1.00 1.00 O ATOM 468 CB GLN A 30 -1.448 1.751 -4.274 1.00 1.00 C ATOM 469 CG GLN A 30 -2.411 1.567 -5.460 1.00 1.00 C ATOM 470 CD GLN A 30 -3.679 2.406 -5.301 1.00 1.00 C ATOM 471 OE1 GLN A 30 -3.610 3.622 -5.135 1.00 1.00 O ATOM 472 NE2 GLN A 30 -4.855 1.809 -5.389 1.00 1.00 N ATOM 0 H GLN A 30 1.208 0.400 -3.471 1.00 1.00 H new ATOM 0 HA GLN A 30 -0.015 1.682 -5.800 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.670 1.010 -3.506 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.606 2.732 -3.825 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.905 1.845 -6.385 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -2.681 0.515 -5.549 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -4.905 0.800 -5.527 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -5.712 2.358 -5.319 1.00 1.00 H new ATOM 481 N TRP A 31 0.390 3.843 -3.797 1.00 1.00 N ATOM 482 CA TRP A 31 1.039 4.991 -3.228 1.00 1.00 C ATOM 483 C TRP A 31 0.228 5.537 -2.049 1.00 1.00 C ATOM 484 O TRP A 31 0.829 5.877 -1.032 1.00 1.00 O ATOM 485 CB TRP A 31 1.182 6.027 -4.339 1.00 1.00 C ATOM 486 CG TRP A 31 1.577 7.351 -3.806 1.00 1.00 C ATOM 487 CD1 TRP A 31 0.700 8.319 -3.480 1.00 1.00 C ATOM 488 CD2 TRP A 31 2.875 7.777 -3.311 1.00 1.00 C ATOM 489 NE1 TRP A 31 1.374 9.348 -2.850 1.00 1.00 N ATOM 490 CE2 TRP A 31 2.699 9.025 -2.644 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.160 7.198 -3.284 1.00 1.00 C ATOM 492 CZ2 TRP A 31 3.752 9.652 -1.960 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.216 7.833 -2.621 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.020 9.053 -1.954 1.00 1.00 C ATOM 0 H TRP A 31 -0.622 3.965 -3.843 1.00 1.00 H new ATOM 0 HA TRP A 31 2.022 4.730 -2.836 1.00 1.00 H new ATOM 0 HB2 TRP A 31 1.927 5.688 -5.059 1.00 1.00 H new ATOM 0 HB3 TRP A 31 0.238 6.118 -4.876 1.00 1.00 H new ATOM 0 HD1 TRP A 31 -0.361 8.295 -3.679 1.00 1.00 H new ATOM 0 HE1 TRP A 31 0.947 10.232 -2.573 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.331 6.254 -3.780 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 3.587 10.586 -1.444 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.196 7.378 -2.622 1.00 1.00 H new ATOM 0 HH2 TRP A 31 5.842 9.528 -1.439 1.00 1.00 H new ATOM 505 N GLU A 32 -1.099 5.672 -2.194 1.00 1.00 N ATOM 506 CA GLU A 32 -1.981 6.299 -1.204 1.00 1.00 C ATOM 507 C GLU A 32 -2.277 5.367 -0.015 1.00 1.00 C ATOM 508 O GLU A 32 -1.557 4.400 0.244 1.00 1.00 O ATOM 509 CB GLU A 32 -3.245 6.862 -1.891 1.00 1.00 C ATOM 510 CG GLU A 32 -3.685 8.189 -1.242 1.00 1.00 C ATOM 511 CD GLU A 32 -5.160 8.523 -1.488 1.00 1.00 C ATOM 512 OE1 GLU A 32 -5.661 8.246 -2.607 1.00 1.00 O ATOM 513 OE2 GLU A 32 -5.817 8.995 -0.529 1.00 1.00 O ATOM 0 H GLU A 32 -1.597 5.341 -3.020 1.00 1.00 H new ATOM 0 HA GLU A 32 -1.461 7.149 -0.762 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.047 7.020 -2.951 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.054 6.135 -1.823 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -3.505 8.138 -0.168 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -3.067 8.998 -1.630 1.00 1.00 H new ATOM 520 N ARG A 33 -3.314 5.716 0.748 1.00 1.00 N ATOM 521 CA ARG A 33 -3.718 5.135 2.026 1.00 1.00 C ATOM 522 C ARG A 33 -5.253 4.981 2.072 1.00 1.00 C ATOM 523 O ARG A 33 -5.938 5.992 1.909 1.00 1.00 O ATOM 524 CB ARG A 33 -3.183 6.008 3.188 1.00 1.00 C ATOM 525 CG ARG A 33 -3.033 7.510 2.884 1.00 1.00 C ATOM 526 CD ARG A 33 -2.750 8.334 4.147 1.00 1.00 C ATOM 527 NE ARG A 33 -3.962 8.511 4.962 1.00 1.00 N ATOM 528 CZ ARG A 33 -5.009 9.283 4.652 1.00 1.00 C ATOM 529 NH1 ARG A 33 -4.997 10.047 3.561 1.00 1.00 N ATOM 530 NH2 ARG A 33 -6.073 9.269 5.444 1.00 1.00 N ATOM 0 H ARG A 33 -3.940 6.470 0.465 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.288 4.140 2.135 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -3.852 5.894 4.041 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.211 5.619 3.492 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.223 7.655 2.169 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -3.944 7.876 2.411 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -1.981 7.839 4.740 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.355 9.310 3.864 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.008 7.999 5.843 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.181 10.049 2.948 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.803 10.630 3.338 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.083 8.676 6.274 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.881 9.851 5.223 1.00 1.00 H new ATOM 544 N PRO A 34 -5.820 3.765 2.231 1.00 1.00 N ATOM 545 CA PRO A 34 -7.265 3.552 2.184 1.00 1.00 C ATOM 546 C PRO A 34 -8.001 4.185 3.363 1.00 1.00 C ATOM 547 O PRO A 34 -7.402 4.428 4.406 1.00 1.00 O ATOM 548 CB PRO A 34 -7.483 2.043 2.185 1.00 1.00 C ATOM 549 CG PRO A 34 -6.132 1.365 2.357 1.00 1.00 C ATOM 550 CD PRO A 34 -5.120 2.502 2.394 1.00 1.00 C ATOM 0 HA PRO A 34 -7.669 4.029 1.291 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -8.157 1.757 2.993 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.951 1.726 1.253 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -6.099 0.778 3.275 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.926 0.681 1.534 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.577 2.492 3.339 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.383 2.375 1.601 1.00 1.00 H new ATOM 558 N SER A 35 -9.315 4.350 3.228 1.00 1.00 N ATOM 559 CA SER A 35 -10.263 4.625 4.301 1.00 1.00 C ATOM 560 C SER A 35 -11.645 4.104 3.870 1.00 1.00 C ATOM 561 O SER A 35 -12.566 4.900 3.640 1.00 1.00 O ATOM 562 CB SER A 35 -10.291 6.131 4.611 1.00 1.00 C ATOM 563 OG SER A 35 -9.279 6.498 5.535 1.00 1.00 O ATOM 0 H SER A 35 -9.770 4.292 2.317 1.00 1.00 H new ATOM 0 HA SER A 35 -9.963 4.116 5.217 1.00 1.00 H new ATOM 0 HB2 SER A 35 -10.161 6.695 3.687 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.267 6.401 5.015 1.00 1.00 H new ATOM 0 HG SER A 35 -8.491 5.931 5.400 1.00 1.00 H new ATOM 569 N GLY A 36 -11.790 2.779 3.729 1.00 1.00 N ATOM 570 CA GLY A 36 -13.090 2.168 3.480 1.00 1.00 C ATOM 571 C GLY A 36 -13.583 2.487 2.085 1.00 1.00 C ATOM 572 O GLY A 36 -12.775 2.886 1.221 1.00 1.00 O ATOM 573 OXT GLY A 36 -14.810 2.398 1.867 1.00 1.00 O ATOM 0 H GLY A 36 -11.018 2.115 3.784 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.018 1.088 3.605 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.811 2.527 4.215 1.00 1.00 H new