USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 XYP C1B :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 177:sc= 0 (180deg=-0.011) USER MOD Single : A 15 THR OG1 : rot 88:sc= 1.19 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.22 K(o=-0.22,f=-6.9!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00735 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.967 K(o=0.97,f=-0.00033) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.077 -2.309 2.807 1.00 0.00 N ATOM 2 CA LYS A 1 -11.064 -1.226 2.668 1.00 0.00 C ATOM 3 C LYS A 1 -10.245 -1.376 1.382 1.00 0.00 C ATOM 4 O LYS A 1 -10.404 -0.576 0.458 1.00 0.00 O ATOM 5 CB LYS A 1 -10.174 -1.101 3.928 1.00 0.00 C ATOM 6 CG LYS A 1 -9.166 0.064 3.832 1.00 0.00 C ATOM 7 CD LYS A 1 -8.227 0.148 5.045 1.00 0.00 C ATOM 8 CE LYS A 1 -7.200 -0.996 5.052 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.295 -0.896 6.226 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.611 -2.174 3.689 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.730 -2.279 1.998 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.598 -3.232 2.831 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.607 -0.285 2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.808 -0.956 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.631 -2.034 4.079 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.571 -0.052 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.712 1.003 3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.705 1.105 5.035 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.815 0.115 5.963 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.719 -1.954 5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.614 -0.968 4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.612 -1.680 6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.784 0.009 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.855 -0.947 7.101 1.00 0.00 H new ATOM 25 N LEU A 2 -9.338 -2.358 1.325 1.00 0.00 N ATOM 26 CA LEU A 2 -8.415 -2.593 0.207 1.00 0.00 C ATOM 27 C LEU A 2 -9.107 -3.365 -0.946 1.00 0.00 C ATOM 28 O LEU A 2 -9.841 -4.318 -0.657 1.00 0.00 O ATOM 29 CB LEU A 2 -7.196 -3.341 0.786 1.00 0.00 C ATOM 30 CG LEU A 2 -5.929 -3.294 -0.081 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.290 -1.904 -0.068 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.890 -4.270 0.470 1.00 0.00 C ATOM 0 H LEU A 2 -9.222 -3.034 2.080 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.090 -1.654 -0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.963 -2.921 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.471 -4.384 0.944 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.226 -3.554 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.396 -1.909 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.000 -1.174 -0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.018 -1.638 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.993 -4.234 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.637 -3.993 1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.298 -5.281 0.458 1.00 0.00 H new ATOM 44 N PRO A 3 -8.925 -2.989 -2.230 1.00 0.00 N ATOM 45 CA PRO A 3 -9.620 -3.628 -3.354 1.00 0.00 C ATOM 46 C PRO A 3 -9.120 -5.059 -3.654 1.00 0.00 C ATOM 47 O PRO A 3 -8.017 -5.430 -3.233 1.00 0.00 O ATOM 48 CB PRO A 3 -9.438 -2.687 -4.551 1.00 0.00 C ATOM 49 CG PRO A 3 -8.171 -1.904 -4.223 1.00 0.00 C ATOM 50 CD PRO A 3 -8.143 -1.856 -2.700 1.00 0.00 C ATOM 0 HA PRO A 3 -10.674 -3.769 -3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.332 -3.243 -5.482 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.295 -2.025 -4.671 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.284 -2.397 -4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.200 -0.903 -4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.119 -1.913 -2.330 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.562 -0.919 -2.335 1.00 0.00 H new ATOM 58 N PRO A 4 -9.898 -5.872 -4.404 1.00 0.00 N ATOM 59 CA PRO A 4 -9.558 -7.260 -4.733 1.00 0.00 C ATOM 60 C PRO A 4 -8.177 -7.438 -5.382 1.00 0.00 C ATOM 61 O PRO A 4 -7.756 -6.641 -6.224 1.00 0.00 O ATOM 62 CB PRO A 4 -10.676 -7.762 -5.653 1.00 0.00 C ATOM 63 CG PRO A 4 -11.874 -6.917 -5.228 1.00 0.00 C ATOM 64 CD PRO A 4 -11.233 -5.569 -4.908 1.00 0.00 C ATOM 0 HA PRO A 4 -9.486 -7.840 -3.813 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.430 -7.614 -6.705 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.864 -8.827 -5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.615 -6.835 -6.023 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.382 -7.340 -4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.182 -4.940 -5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.817 -5.025 -4.166 1.00 0.00 H new ATOM 72 N GLY A 5 -7.472 -8.500 -4.986 1.00 0.00 N ATOM 73 CA GLY A 5 -6.140 -8.866 -5.483 1.00 0.00 C ATOM 74 C GLY A 5 -4.961 -8.114 -4.847 1.00 0.00 C ATOM 75 O GLY A 5 -3.832 -8.601 -4.924 1.00 0.00 O ATOM 0 H GLY A 5 -7.824 -9.153 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.994 -9.934 -5.323 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.116 -8.698 -6.560 1.00 0.00 H new ATOM 79 N TRP A 6 -5.188 -6.973 -4.188 1.00 0.00 N ATOM 80 CA TRP A 6 -4.148 -6.228 -3.468 1.00 0.00 C ATOM 81 C TRP A 6 -3.874 -6.744 -2.045 1.00 0.00 C ATOM 82 O TRP A 6 -4.760 -7.272 -1.368 1.00 0.00 O ATOM 83 CB TRP A 6 -4.464 -4.727 -3.457 1.00 0.00 C ATOM 84 CG TRP A 6 -4.396 -4.043 -4.787 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.429 -3.944 -5.653 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.220 -3.585 -5.530 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.009 -3.334 -6.817 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.646 -3.132 -6.816 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.842 -3.481 -5.238 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.752 -2.613 -7.765 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.935 -2.954 -6.181 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.386 -2.526 -7.443 1.00 0.00 C ATOM 0 H TRP A 6 -6.108 -6.536 -4.139 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.225 -6.398 -4.022 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.464 -4.587 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.769 -4.232 -2.778 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.434 -4.291 -5.462 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.629 -3.066 -7.582 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.477 -3.811 -4.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.108 -2.285 -8.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.113 -2.879 -5.932 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.684 -2.131 -8.163 1.00 0.00 H new ATOM 103 N GLU A 7 -2.648 -6.533 -1.573 1.00 0.00 N ATOM 104 CA GLU A 7 -2.178 -6.784 -0.208 1.00 0.00 C ATOM 105 C GLU A 7 -1.106 -5.735 0.155 1.00 0.00 C ATOM 106 O GLU A 7 -0.335 -5.302 -0.710 1.00 0.00 O ATOM 107 CB GLU A 7 -1.614 -8.216 -0.132 1.00 0.00 C ATOM 108 CG GLU A 7 -1.379 -8.709 1.307 1.00 0.00 C ATOM 109 CD GLU A 7 -0.468 -9.950 1.391 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.017 -10.269 2.502 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.149 -10.587 0.359 1.00 0.00 O ATOM 0 H GLU A 7 -1.909 -6.159 -2.168 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.996 -6.698 0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.303 -8.896 -0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.672 -8.256 -0.680 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.936 -7.902 1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.341 -8.942 1.764 1.00 0.00 H new ATOM 118 N LYS A 8 -1.025 -5.316 1.424 1.00 0.00 N ATOM 119 CA LYS A 8 0.090 -4.483 1.911 1.00 0.00 C ATOM 120 C LYS A 8 1.415 -5.253 1.949 1.00 0.00 C ATOM 121 O LYS A 8 1.448 -6.451 2.240 1.00 0.00 O ATOM 122 CB LYS A 8 -0.243 -3.828 3.262 1.00 0.00 C ATOM 123 CG LYS A 8 -1.175 -2.638 3.004 1.00 0.00 C ATOM 124 CD LYS A 8 -1.672 -1.929 4.268 1.00 0.00 C ATOM 125 CE LYS A 8 -0.547 -1.107 4.908 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.017 -0.384 6.118 1.00 0.00 N ATOM 0 H LYS A 8 -1.719 -5.539 2.137 1.00 0.00 H new ATOM 0 HA LYS A 8 0.226 -3.677 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.722 -4.548 3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.669 -3.495 3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.653 -1.914 2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.038 -2.986 2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.509 -1.277 4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.042 -2.665 4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.279 -1.766 5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.161 -0.391 4.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.230 0.161 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.789 0.263 5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.362 -1.070 6.820 1.00 0.00 H new ATOM 140 N ARG A 9 2.508 -4.547 1.660 1.00 0.00 N ATOM 141 CA ARG A 9 3.879 -5.070 1.488 1.00 0.00 C ATOM 142 C ARG A 9 4.889 -4.071 2.079 1.00 0.00 C ATOM 143 O ARG A 9 4.538 -2.916 2.323 1.00 0.00 O ATOM 144 CB ARG A 9 4.086 -5.327 -0.022 1.00 0.00 C ATOM 145 CG ARG A 9 5.181 -6.340 -0.413 1.00 0.00 C ATOM 146 CD ARG A 9 4.725 -7.807 -0.489 1.00 0.00 C ATOM 147 NE ARG A 9 4.189 -8.331 0.785 1.00 0.00 N ATOM 148 CZ ARG A 9 3.095 -9.063 0.940 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.374 -9.459 -0.069 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.708 -9.426 2.128 1.00 0.00 N ATOM 0 H ARG A 9 2.467 -3.536 1.531 1.00 0.00 H new ATOM 0 HA ARG A 9 4.033 -6.008 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.140 -5.671 -0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.318 -4.375 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.588 -6.053 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.994 -6.267 0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.960 -7.901 -1.260 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.568 -8.424 -0.799 1.00 0.00 H new ATOM 0 HE ARG A 9 4.714 -8.107 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.645 -9.207 -1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.538 -10.021 0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.248 -9.147 2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.865 -9.989 2.240 1.00 0.00 H new ATOM 164 N MET A 10 6.132 -4.484 2.341 1.00 0.00 N ATOM 165 CA MET A 10 7.116 -3.635 3.033 1.00 0.00 C ATOM 166 C MET A 10 8.568 -4.007 2.699 1.00 0.00 C ATOM 167 O MET A 10 8.927 -5.186 2.641 1.00 0.00 O ATOM 168 CB MET A 10 6.870 -3.709 4.554 1.00 0.00 C ATOM 169 CG MET A 10 7.669 -2.665 5.344 1.00 0.00 C ATOM 170 SD MET A 10 7.483 -2.761 7.146 1.00 0.00 S ATOM 171 CE MET A 10 8.516 -4.213 7.494 1.00 0.00 C ATOM 0 H MET A 10 6.486 -5.406 2.084 1.00 0.00 H new ATOM 0 HA MET A 10 6.977 -2.613 2.681 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.807 -3.570 4.751 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.133 -4.705 4.911 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.725 -2.774 5.096 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.365 -1.671 5.015 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.556 -4.382 8.570 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.089 -5.089 7.005 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.524 -4.041 7.116 1.00 0.00 H new ATOM 181 N PHE A 11 9.405 -2.987 2.496 1.00 0.00 N ATOM 182 CA PHE A 11 10.856 -3.098 2.322 1.00 0.00 C ATOM 183 C PHE A 11 11.655 -3.483 3.577 1.00 0.00 C ATOM 184 O PHE A 11 11.206 -3.249 4.702 1.00 0.00 O ATOM 185 CB PHE A 11 11.404 -1.829 1.651 1.00 0.00 C ATOM 186 CG PHE A 11 11.052 -1.693 0.181 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.727 -2.464 -0.784 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.055 -0.785 -0.226 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.404 -2.332 -2.147 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.737 -0.647 -1.590 1.00 0.00 C ATOM 191 CZ PHE A 11 10.408 -1.423 -2.551 1.00 0.00 C ATOM 0 H PHE A 11 9.078 -2.022 2.446 1.00 0.00 H new ATOM 0 HA PHE A 11 11.005 -3.955 1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.024 -0.958 2.185 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.489 -1.818 1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.495 -3.159 -0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.533 -0.193 0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.921 -2.929 -2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.977 0.056 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.160 -1.322 -3.597 1.00 0.00 H new ATOM 201 N ALA A 12 12.875 -4.002 3.405 1.00 0.00 N ATOM 202 CA ALA A 12 13.772 -4.362 4.512 1.00 0.00 C ATOM 203 C ALA A 12 14.167 -3.165 5.412 1.00 0.00 C ATOM 204 O ALA A 12 14.505 -3.355 6.584 1.00 0.00 O ATOM 205 CB ALA A 12 15.013 -5.034 3.910 1.00 0.00 C ATOM 0 H ALA A 12 13.273 -4.187 2.484 1.00 0.00 H new ATOM 0 HA ALA A 12 13.239 -5.043 5.175 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.699 -5.313 4.709 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.713 -5.927 3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.509 -4.340 3.232 1.00 0.00 H new ATOM 211 N ASN A 13 14.095 -1.933 4.887 1.00 0.00 N ATOM 212 CA ASN A 13 14.321 -0.686 5.631 1.00 0.00 C ATOM 213 C ASN A 13 13.087 -0.172 6.417 1.00 0.00 C ATOM 214 O ASN A 13 13.175 0.860 7.089 1.00 0.00 O ATOM 215 CB ASN A 13 14.893 0.375 4.666 1.00 0.00 C ATOM 216 CG ASN A 13 13.952 0.800 3.544 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.732 0.707 3.667 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.518 1.311 2.459 1.00 0.00 N ATOM 0 H ASN A 13 13.871 -1.773 3.905 1.00 0.00 H new ATOM 0 HA ASN A 13 15.048 -0.899 6.415 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.168 1.258 5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.809 -0.015 4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.534 1.371 2.394 1.00 0.00 H new ATOM 224 N GLY A 14 11.941 -0.865 6.345 1.00 0.00 N ATOM 225 CA GLY A 14 10.697 -0.496 7.035 1.00 0.00 C ATOM 226 C GLY A 14 9.751 0.431 6.253 1.00 0.00 C ATOM 227 O GLY A 14 8.875 1.051 6.860 1.00 0.00 O ATOM 0 H GLY A 14 11.852 -1.718 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.157 -1.409 7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.955 -0.011 7.976 1.00 0.00 H new ATOM 231 N THR A 15 9.889 0.531 4.925 1.00 0.00 N ATOM 232 CA THR A 15 9.047 1.382 4.062 1.00 0.00 C ATOM 233 C THR A 15 7.893 0.565 3.482 1.00 0.00 C ATOM 234 O THR A 15 8.120 -0.453 2.829 1.00 0.00 O ATOM 235 CB THR A 15 9.886 1.971 2.914 1.00 0.00 C ATOM 236 OG1 THR A 15 10.934 2.754 3.437 1.00 0.00 O ATOM 237 CG2 THR A 15 9.079 2.846 1.960 1.00 0.00 C ATOM 0 H THR A 15 10.600 0.015 4.407 1.00 0.00 H new ATOM 0 HA THR A 15 8.644 2.195 4.666 1.00 0.00 H new ATOM 0 HB THR A 15 10.264 1.117 2.352 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.716 2.186 3.602 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.733 3.228 1.176 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.281 2.255 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.646 3.681 2.510 1.00 0.00 H new ATOM 245 N VAL A 16 6.652 1.010 3.698 1.00 0.00 N ATOM 246 CA VAL A 16 5.424 0.272 3.352 1.00 0.00 C ATOM 247 C VAL A 16 4.909 0.710 1.975 1.00 0.00 C ATOM 248 O VAL A 16 4.968 1.889 1.615 1.00 0.00 O ATOM 249 CB VAL A 16 4.350 0.494 4.440 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.992 -0.133 4.103 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.801 -0.093 5.785 1.00 0.00 C ATOM 0 H VAL A 16 6.464 1.915 4.129 1.00 0.00 H new ATOM 0 HA VAL A 16 5.651 -0.793 3.305 1.00 0.00 H new ATOM 0 HB VAL A 16 4.230 1.576 4.496 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.289 0.064 4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.611 0.300 3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.109 -1.209 3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.027 0.077 6.534 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.972 -1.164 5.676 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.725 0.391 6.102 1.00 0.00 H new ATOM 261 N TYR A 17 4.394 -0.253 1.211 1.00 0.00 N ATOM 262 CA TYR A 17 3.825 -0.084 -0.130 1.00 0.00 C ATOM 263 C TYR A 17 2.751 -1.169 -0.372 1.00 0.00 C ATOM 264 O TYR A 17 2.342 -1.885 0.549 1.00 0.00 O ATOM 265 CB TYR A 17 4.970 -0.142 -1.162 1.00 0.00 C ATOM 266 CG TYR A 17 5.695 -1.470 -1.318 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.372 -2.324 -2.392 1.00 0.00 C ATOM 268 CD2 TYR A 17 6.745 -1.814 -0.444 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.102 -3.510 -2.602 1.00 0.00 C ATOM 270 CE2 TYR A 17 7.491 -2.989 -0.663 1.00 0.00 C ATOM 271 CZ TYR A 17 7.180 -3.833 -1.751 1.00 0.00 C ATOM 272 OH TYR A 17 7.918 -4.952 -1.981 1.00 0.00 O ATOM 0 H TYR A 17 4.360 -1.223 1.525 1.00 0.00 H new ATOM 0 HA TYR A 17 3.332 0.883 -0.231 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.564 0.138 -2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.706 0.616 -0.894 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.561 -2.068 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.979 -1.176 0.395 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.837 -4.171 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.302 -3.244 0.003 1.00 0.00 H new ATOM 0 HH TYR A 17 8.622 -5.025 -1.303 1.00 0.00 H new ATOM 282 N TYR A 18 2.261 -1.277 -1.607 1.00 0.00 N ATOM 283 CA TYR A 18 1.172 -2.162 -2.018 1.00 0.00 C ATOM 284 C TYR A 18 1.557 -3.141 -3.129 1.00 0.00 C ATOM 285 O TYR A 18 2.291 -2.783 -4.053 1.00 0.00 O ATOM 286 CB TYR A 18 -0.059 -1.325 -2.385 1.00 0.00 C ATOM 287 CG TYR A 18 -0.616 -0.562 -1.202 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.162 0.743 -0.928 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.573 -1.163 -0.366 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.632 1.439 0.200 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.079 -0.453 0.737 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.601 0.842 1.035 1.00 0.00 C ATOM 293 OH TYR A 18 -2.071 1.502 2.128 1.00 0.00 O ATOM 0 H TYR A 18 2.629 -0.725 -2.382 1.00 0.00 H new ATOM 0 HA TYR A 18 0.931 -2.798 -1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.206 -0.622 -3.174 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.832 -1.979 -2.788 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.552 1.212 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.918 -2.166 -0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.254 2.425 0.426 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.838 -0.901 1.361 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.733 0.944 2.588 1.00 0.00 H new ATOM 303 N PHE A 19 1.048 -4.370 -3.055 1.00 0.00 N ATOM 304 CA PHE A 19 1.355 -5.469 -3.971 1.00 0.00 C ATOM 305 C PHE A 19 0.134 -6.254 -4.460 1.00 0.00 C ATOM 306 O PHE A 19 -0.725 -6.617 -3.657 1.00 0.00 O ATOM 307 CB PHE A 19 2.465 -6.344 -3.371 1.00 0.00 C ATOM 308 CG PHE A 19 2.704 -7.677 -4.054 1.00 0.00 C ATOM 309 CD1 PHE A 19 1.985 -8.827 -3.671 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.680 -7.768 -5.063 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.256 -10.061 -4.288 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.929 -8.995 -5.700 1.00 0.00 C ATOM 313 CZ PHE A 19 3.220 -10.145 -5.309 1.00 0.00 C ATOM 0 H PHE A 19 0.385 -4.638 -2.328 1.00 0.00 H new ATOM 0 HA PHE A 19 1.731 -5.030 -4.895 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.396 -5.777 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.226 -6.532 -2.324 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.227 -8.761 -2.905 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.241 -6.890 -5.349 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.722 -10.947 -3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.664 -9.055 -6.489 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.415 -11.091 -5.792 1.00 0.00 H new ATOM 323 N ASN A 20 0.037 -6.518 -5.761 1.00 0.00 N ATOM 324 CA ASN A 20 -1.057 -7.281 -6.355 1.00 0.00 C ATOM 325 C ASN A 20 -0.636 -8.754 -6.495 1.00 0.00 C ATOM 326 O ASN A 20 0.231 -9.083 -7.305 1.00 0.00 O ATOM 327 CB ASN A 20 -1.437 -6.629 -7.692 1.00 0.00 C ATOM 328 CG ASN A 20 -2.703 -7.229 -8.276 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.897 -8.436 -8.301 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.591 -6.415 -8.799 1.00 0.00 N ATOM 0 H ASN A 20 0.727 -6.203 -6.442 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.943 -7.269 -5.721 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.577 -5.558 -7.547 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.618 -6.750 -8.401 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.439 -6.790 -9.224 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.433 -5.408 -8.780 1.00 0.00 H new ATOM 337 N HIS A 21 -1.248 -9.653 -5.720 1.00 0.00 N ATOM 338 CA HIS A 21 -0.870 -11.075 -5.692 1.00 0.00 C ATOM 339 C HIS A 21 -1.414 -11.884 -6.887 1.00 0.00 C ATOM 340 O HIS A 21 -0.933 -12.988 -7.150 1.00 0.00 O ATOM 341 CB HIS A 21 -1.220 -11.678 -4.318 1.00 0.00 C ATOM 342 CG HIS A 21 -2.486 -12.503 -4.259 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.546 -13.901 -4.258 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.756 -12.011 -4.231 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.852 -14.216 -4.213 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.601 -13.099 -4.189 1.00 0.00 N ATOM 0 H HIS A 21 -2.019 -9.420 -5.094 1.00 0.00 H new ATOM 0 HA HIS A 21 0.211 -11.140 -5.818 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.387 -12.303 -3.995 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.306 -10.864 -3.598 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.045 -10.970 -4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.244 -15.222 -4.198 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.620 -13.063 -4.147 1.00 0.00 H new ATOM 354 N ILE A 22 -2.364 -11.328 -7.651 1.00 0.00 N ATOM 355 CA ILE A 22 -2.902 -11.926 -8.881 1.00 0.00 C ATOM 356 C ILE A 22 -1.950 -11.686 -10.068 1.00 0.00 C ATOM 357 O ILE A 22 -1.737 -12.579 -10.889 1.00 0.00 O ATOM 358 CB ILE A 22 -4.292 -11.318 -9.203 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.273 -11.290 -8.007 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.928 -12.024 -10.409 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.656 -12.662 -7.437 1.00 0.00 C ATOM 0 H ILE A 22 -2.790 -10.429 -7.426 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.001 -13.000 -8.722 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.101 -10.273 -9.448 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.829 -10.695 -7.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.183 -10.778 -8.318 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.902 -11.582 -10.617 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.283 -11.908 -11.280 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.051 -13.084 -10.187 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.346 -12.530 -6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.135 -13.258 -8.214 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.759 -13.174 -7.088 1.00 0.00 H new ATOM 373 N THR A 23 -1.369 -10.483 -10.146 1.00 0.00 N ATOM 374 CA THR A 23 -0.597 -9.973 -11.299 1.00 0.00 C ATOM 375 C THR A 23 0.902 -9.745 -11.067 1.00 0.00 C ATOM 376 O THR A 23 1.641 -9.482 -12.019 1.00 0.00 O ATOM 377 CB THR A 23 -1.247 -8.708 -11.883 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.936 -7.603 -11.064 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.771 -8.758 -11.997 1.00 0.00 C ATOM 0 H THR A 23 -1.422 -9.809 -9.383 1.00 0.00 H new ATOM 0 HA THR A 23 -0.639 -10.791 -12.019 1.00 0.00 H new ATOM 0 HB THR A 23 -0.844 -8.626 -12.893 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.348 -6.795 -11.435 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.135 -7.821 -12.419 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.060 -9.585 -12.645 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.205 -8.903 -11.008 1.00 0.00 H new ATOM 387 N ASN A 24 1.359 -9.846 -9.815 1.00 0.00 N ATOM 388 CA ASN A 24 2.702 -9.491 -9.331 1.00 0.00 C ATOM 389 C ASN A 24 3.090 -8.000 -9.498 1.00 0.00 C ATOM 390 O ASN A 24 4.261 -7.645 -9.326 1.00 0.00 O ATOM 391 CB ASN A 24 3.758 -10.487 -9.852 1.00 0.00 C ATOM 392 CG ASN A 24 3.445 -11.927 -9.476 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.351 -12.286 -8.309 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.317 -12.810 -10.441 1.00 0.00 N ATOM 0 H ASN A 24 0.766 -10.199 -9.064 1.00 0.00 H new ATOM 0 HA ASN A 24 2.671 -9.596 -8.247 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.824 -10.406 -10.937 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.735 -10.216 -9.452 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.140 -13.789 -10.216 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.394 -12.516 -11.415 1.00 0.00 H new ATOM 401 N ALA A 25 2.136 -7.114 -9.815 1.00 0.00 N ATOM 402 CA ALA A 25 2.346 -5.663 -9.832 1.00 0.00 C ATOM 403 C ALA A 25 2.582 -5.086 -8.418 1.00 0.00 C ATOM 404 O ALA A 25 2.210 -5.694 -7.411 1.00 0.00 O ATOM 405 CB ALA A 25 1.148 -4.992 -10.520 1.00 0.00 C ATOM 0 H ALA A 25 1.187 -7.389 -10.069 1.00 0.00 H new ATOM 0 HA ALA A 25 3.254 -5.452 -10.396 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.296 -3.912 -10.537 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.061 -5.362 -11.541 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.236 -5.225 -9.971 1.00 0.00 H new ATOM 411 N SER A 26 3.176 -3.892 -8.330 1.00 0.00 N ATOM 412 CA SER A 26 3.382 -3.167 -7.064 1.00 0.00 C ATOM 413 C SER A 26 3.425 -1.644 -7.241 1.00 0.00 C ATOM 414 O SER A 26 3.814 -1.139 -8.299 1.00 0.00 O ATOM 415 CB SER A 26 4.637 -3.666 -6.331 1.00 0.00 C ATOM 416 OG SER A 26 5.810 -3.494 -7.111 1.00 0.00 O ATOM 0 H SER A 26 3.533 -3.392 -9.144 1.00 0.00 H new ATOM 0 HA SER A 26 2.510 -3.385 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.745 -3.128 -5.389 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.517 -4.721 -6.083 1.00 0.00 H new ATOM 0 HG SER A 26 6.586 -3.821 -6.611 1.00 0.00 H new ATOM 422 N GLN A 27 2.997 -0.908 -6.210 1.00 0.00 N ATOM 423 CA GLN A 27 2.925 0.560 -6.195 1.00 0.00 C ATOM 424 C GLN A 27 3.004 1.119 -4.762 1.00 0.00 C ATOM 425 O GLN A 27 2.588 0.458 -3.811 1.00 0.00 O ATOM 426 CB GLN A 27 1.636 1.015 -6.911 1.00 0.00 C ATOM 427 CG GLN A 27 0.330 0.682 -6.171 1.00 0.00 C ATOM 428 CD GLN A 27 -0.898 1.173 -6.939 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.084 0.914 -8.122 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.784 1.905 -6.300 1.00 0.00 N ATOM 0 H GLN A 27 2.681 -1.328 -5.336 1.00 0.00 H new ATOM 0 HA GLN A 27 3.787 0.960 -6.730 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.685 2.093 -7.064 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.604 0.554 -7.898 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.260 -0.396 -6.024 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.346 1.138 -5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.645 2.130 -5.315 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.611 2.248 -6.789 1.00 0.00 H new ATOM 439 N PHE A 28 3.512 2.342 -4.590 1.00 0.00 N ATOM 440 CA PHE A 28 3.547 3.031 -3.288 1.00 0.00 C ATOM 441 C PHE A 28 2.234 3.661 -2.791 1.00 0.00 C ATOM 442 O PHE A 28 1.897 3.568 -1.609 1.00 0.00 O ATOM 443 CB PHE A 28 4.778 3.950 -3.197 1.00 0.00 C ATOM 444 CG PHE A 28 4.726 4.992 -2.095 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.134 6.247 -2.340 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.248 4.703 -0.818 1.00 0.00 C ATOM 447 CE1 PHE A 28 4.055 7.204 -1.313 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.174 5.664 0.206 1.00 0.00 C ATOM 449 CZ PHE A 28 4.576 6.914 -0.040 1.00 0.00 C ATOM 0 H PHE A 28 3.914 2.889 -5.351 1.00 0.00 H new ATOM 0 HA PHE A 28 3.661 2.237 -2.550 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.663 3.331 -3.049 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.902 4.460 -4.152 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.740 6.474 -3.319 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.705 3.743 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.594 8.162 -1.502 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.577 5.442 1.183 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.517 7.650 0.748 1.00 0.00 H new ATOM 459 N GLU A 29 1.477 4.282 -3.699 1.00 0.00 N ATOM 460 CA GLU A 29 0.188 4.921 -3.402 1.00 0.00 C ATOM 461 C GLU A 29 -0.931 3.900 -3.119 1.00 0.00 C ATOM 462 O GLU A 29 -0.987 2.829 -3.729 1.00 0.00 O ATOM 463 CB GLU A 29 -0.156 5.900 -4.541 1.00 0.00 C ATOM 464 CG GLU A 29 -1.584 6.477 -4.602 1.00 0.00 C ATOM 465 CD GLU A 29 -2.032 7.314 -3.382 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.427 7.220 -2.287 1.00 0.00 O ATOM 467 OE2 GLU A 29 -3.024 8.074 -3.513 1.00 0.00 O ATOM 0 H GLU A 29 1.746 4.357 -4.680 1.00 0.00 H new ATOM 0 HA GLU A 29 0.276 5.487 -2.474 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.539 6.738 -4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.038 5.392 -5.486 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.665 7.099 -5.493 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.283 5.650 -4.726 1.00 0.00 H new ATOM 474 N ARG A 30 -1.844 4.235 -2.199 1.00 0.00 N ATOM 475 CA ARG A 30 -2.926 3.350 -1.742 1.00 0.00 C ATOM 476 C ARG A 30 -3.911 2.991 -2.888 1.00 0.00 C ATOM 477 O ARG A 30 -4.439 3.911 -3.521 1.00 0.00 O ATOM 478 CB ARG A 30 -3.551 3.962 -0.476 1.00 0.00 C ATOM 479 CG ARG A 30 -4.746 3.182 0.096 1.00 0.00 C ATOM 480 CD ARG A 30 -6.085 3.682 -0.467 1.00 0.00 C ATOM 481 NE ARG A 30 -6.935 2.571 -0.917 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.009 2.073 -0.340 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.380 2.377 0.869 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.736 1.233 -1.009 1.00 0.00 N ATOM 0 H ARG A 30 -1.853 5.147 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.539 2.373 -1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.782 4.035 0.293 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.873 4.978 -0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.630 2.123 -0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.753 3.275 1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.610 4.255 0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.899 4.359 -1.301 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.656 2.127 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.828 3.033 1.422 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.222 1.959 1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.471 0.973 -1.959 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.573 0.833 -0.585 1.00 0.00 H new ATOM 498 N PRO A 31 -4.174 1.696 -3.184 1.00 0.00 N ATOM 499 CA PRO A 31 -4.916 1.258 -4.377 1.00 0.00 C ATOM 500 C PRO A 31 -6.385 1.697 -4.432 1.00 0.00 C ATOM 501 O PRO A 31 -7.147 1.460 -3.490 1.00 0.00 O ATOM 502 CB PRO A 31 -4.828 -0.274 -4.401 1.00 0.00 C ATOM 503 CG PRO A 31 -3.594 -0.594 -3.572 1.00 0.00 C ATOM 504 CD PRO A 31 -3.566 0.535 -2.554 1.00 0.00 C ATOM 0 HA PRO A 31 -4.462 1.733 -5.247 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.722 -0.730 -3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.732 -0.651 -5.419 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.672 -1.569 -3.092 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.691 -0.610 -4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.113 0.255 -1.654 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.542 0.754 -2.250 1.00 0.00 H new ATOM 512 N SER A 32 -6.805 2.269 -5.563 1.00 0.00 N ATOM 513 CA SER A 32 -8.219 2.577 -5.854 1.00 0.00 C ATOM 514 C SER A 32 -8.975 1.436 -6.561 1.00 0.00 C ATOM 515 O SER A 32 -10.209 1.397 -6.514 1.00 0.00 O ATOM 516 CB SER A 32 -8.311 3.855 -6.697 1.00 0.00 C ATOM 517 OG SER A 32 -7.881 4.976 -5.941 1.00 0.00 O ATOM 0 H SER A 32 -6.170 2.537 -6.315 1.00 0.00 H new ATOM 0 HA SER A 32 -8.704 2.715 -4.888 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.696 3.754 -7.591 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.338 4.005 -7.031 1.00 0.00 H new ATOM 0 HG SER A 32 -7.943 5.785 -6.491 1.00 0.00 H new ATOM 523 N GLY A 33 -8.257 0.507 -7.209 1.00 0.00 N ATOM 524 CA GLY A 33 -8.810 -0.646 -7.942 1.00 0.00 C ATOM 525 C GLY A 33 -7.807 -1.271 -8.910 1.00 0.00 C ATOM 526 O GLY A 33 -7.824 -0.889 -10.102 1.00 0.00 O ATOM 527 OXT GLY A 33 -7.011 -2.129 -8.470 1.00 0.00 O ATOM 0 H GLY A 33 -7.238 0.537 -7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.137 -1.401 -7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.693 -0.328 -8.496 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.761 1.905 1.368 1.00 0.00 C HETATM 533 C2B XYP A 101 14.515 3.064 0.671 1.00 0.00 C HETATM 534 C3B XYP A 101 13.706 3.560 -0.540 1.00 0.00 C HETATM 535 C4B XYP A 101 13.401 2.391 -1.492 1.00 0.00 C HETATM 536 C5B XYP A 101 12.696 1.245 -0.746 1.00 0.00 C HETATM 537 O2B XYP A 101 14.702 4.158 1.603 1.00 0.00 O HETATM 538 O3B XYP A 101 14.464 4.572 -1.260 1.00 0.00 O HETATM 539 O4B XYP A 101 12.546 2.883 -2.559 1.00 0.00 O HETATM 540 O5B XYP A 101 13.519 0.823 0.409 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.342 2.151 -3.178 1.00 0.00 H new HETATM 0 HO3B XYP A 101 13.945 4.883 -2.031 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.181 4.888 1.158 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.713 1.570 -0.405 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.538 0.403 -1.419 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.334 2.002 -1.899 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.770 3.987 -0.180 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.487 2.703 0.334 1.00 0.00 H new