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 176:sc= 0 (180deg=-0.0137) 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= 0.0553 K(o=0.055,f=-6!) 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= 0.00465 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.983 K(o=0.98,f=-0.0033) 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 -11.666 -2.097 3.264 1.00 0.00 N ATOM 2 CA LYS A 1 -10.648 -1.064 2.930 1.00 0.00 C ATOM 3 C LYS A 1 -9.981 -1.327 1.578 1.00 0.00 C ATOM 4 O LYS A 1 -10.219 -0.582 0.624 1.00 0.00 O ATOM 5 CB LYS A 1 -9.624 -0.863 4.075 1.00 0.00 C ATOM 6 CG LYS A 1 -8.502 0.133 3.717 1.00 0.00 C ATOM 7 CD LYS A 1 -7.516 0.330 4.874 1.00 0.00 C ATOM 8 CE LYS A 1 -6.323 1.162 4.385 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.382 1.459 5.494 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.092 -1.879 4.187 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.407 -2.103 2.534 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.212 -3.032 3.304 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.179 -0.118 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.147 -0.508 4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.180 -1.825 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.964 -0.227 2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.942 1.093 3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.009 0.833 5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.173 -0.636 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.800 0.622 3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.681 2.095 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.586 2.023 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.877 1.995 6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.023 0.568 5.892 1.00 0.00 H new ATOM 25 N LEU A 2 -9.096 -2.328 1.497 1.00 0.00 N ATOM 26 CA LEU A 2 -8.221 -2.575 0.344 1.00 0.00 C ATOM 27 C LEU A 2 -8.966 -3.299 -0.808 1.00 0.00 C ATOM 28 O LEU A 2 -9.807 -4.159 -0.517 1.00 0.00 O ATOM 29 CB LEU A 2 -6.994 -3.354 0.859 1.00 0.00 C ATOM 30 CG LEU A 2 -5.757 -3.346 -0.050 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.113 -1.959 -0.109 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.703 -4.304 0.505 1.00 0.00 C ATOM 0 H LEU A 2 -8.965 -3.005 2.249 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.893 -1.634 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.710 -2.944 1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.291 -4.390 1.025 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.088 -3.644 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.240 -1.990 -0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.833 -1.240 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.807 -1.657 0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.827 -4.296 -0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.416 -3.988 1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.114 -5.313 0.546 1.00 0.00 H new ATOM 44 N PRO A 3 -8.700 -2.991 -2.096 1.00 0.00 N ATOM 45 CA PRO A 3 -9.404 -3.613 -3.224 1.00 0.00 C ATOM 46 C PRO A 3 -9.051 -5.102 -3.429 1.00 0.00 C ATOM 47 O PRO A 3 -8.011 -5.562 -2.940 1.00 0.00 O ATOM 48 CB PRO A 3 -9.038 -2.795 -4.471 1.00 0.00 C ATOM 49 CG PRO A 3 -8.406 -1.519 -3.928 1.00 0.00 C ATOM 50 CD PRO A 3 -7.809 -1.956 -2.593 1.00 0.00 C ATOM 0 HA PRO A 3 -10.476 -3.604 -3.024 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.343 -3.339 -5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.920 -2.575 -5.072 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.642 -1.132 -4.602 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.146 -0.729 -3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.796 -2.337 -2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.749 -1.120 -1.896 1.00 0.00 H new ATOM 58 N PRO A 4 -9.858 -5.857 -4.206 1.00 0.00 N ATOM 59 CA PRO A 4 -9.569 -7.246 -4.573 1.00 0.00 C ATOM 60 C PRO A 4 -8.191 -7.432 -5.231 1.00 0.00 C ATOM 61 O PRO A 4 -7.755 -6.612 -6.044 1.00 0.00 O ATOM 62 CB PRO A 4 -10.702 -7.676 -5.513 1.00 0.00 C ATOM 63 CG PRO A 4 -11.860 -6.769 -5.102 1.00 0.00 C ATOM 64 CD PRO A 4 -11.151 -5.464 -4.749 1.00 0.00 C ATOM 0 HA PRO A 4 -9.523 -7.866 -3.677 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.432 -7.535 -6.560 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.952 -8.730 -5.387 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.577 -6.635 -5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.411 -7.174 -4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.031 -4.832 -5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.724 -4.891 -4.021 1.00 0.00 H new ATOM 72 N GLY A 5 -7.502 -8.519 -4.877 1.00 0.00 N ATOM 73 CA GLY A 5 -6.187 -8.897 -5.411 1.00 0.00 C ATOM 74 C GLY A 5 -4.979 -8.162 -4.811 1.00 0.00 C ATOM 75 O GLY A 5 -3.870 -8.695 -4.865 1.00 0.00 O ATOM 0 H GLY A 5 -7.854 -9.184 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.049 -9.967 -5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.192 -8.728 -6.488 1.00 0.00 H new ATOM 79 N TRP A 6 -5.160 -6.983 -4.208 1.00 0.00 N ATOM 80 CA TRP A 6 -4.096 -6.252 -3.506 1.00 0.00 C ATOM 81 C TRP A 6 -3.817 -6.773 -2.086 1.00 0.00 C ATOM 82 O TRP A 6 -4.720 -7.242 -1.388 1.00 0.00 O ATOM 83 CB TRP A 6 -4.390 -4.747 -3.490 1.00 0.00 C ATOM 84 CG TRP A 6 -4.312 -4.051 -4.815 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.339 -3.939 -5.686 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.131 -3.588 -5.548 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.912 -3.318 -6.840 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.551 -3.108 -6.826 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.751 -3.500 -5.255 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.655 -2.573 -7.763 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.840 -2.961 -6.189 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.290 -2.502 -7.440 1.00 0.00 C ATOM 0 H TRP A 6 -6.059 -6.502 -4.192 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.183 -6.433 -4.073 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.389 -4.596 -3.080 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.689 -4.267 -2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.346 -4.285 -5.505 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.527 -3.048 -7.608 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.387 -3.851 -4.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.010 -2.220 -8.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.209 -2.901 -5.941 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.587 -2.095 -8.152 1.00 0.00 H new ATOM 103 N GLU A 7 -2.569 -6.638 -1.634 1.00 0.00 N ATOM 104 CA GLU A 7 -2.119 -6.913 -0.266 1.00 0.00 C ATOM 105 C GLU A 7 -0.956 -5.967 0.106 1.00 0.00 C ATOM 106 O GLU A 7 -0.135 -5.605 -0.744 1.00 0.00 O ATOM 107 CB GLU A 7 -1.716 -8.396 -0.149 1.00 0.00 C ATOM 108 CG GLU A 7 -1.653 -8.860 1.315 1.00 0.00 C ATOM 109 CD GLU A 7 -1.362 -10.368 1.479 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.695 -10.928 2.551 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.759 -10.998 0.574 1.00 0.00 O ATOM 0 H GLU A 7 -1.810 -6.320 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.929 -6.727 0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.432 -9.011 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.744 -8.546 -0.619 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.881 -8.292 1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.600 -8.627 1.801 1.00 0.00 H new ATOM 118 N LYS A 8 -0.875 -5.549 1.376 1.00 0.00 N ATOM 119 CA LYS A 8 0.212 -4.691 1.885 1.00 0.00 C ATOM 120 C LYS A 8 1.568 -5.404 1.949 1.00 0.00 C ATOM 121 O LYS A 8 1.639 -6.601 2.244 1.00 0.00 O ATOM 122 CB LYS A 8 -0.164 -4.064 3.236 1.00 0.00 C ATOM 123 CG LYS A 8 -1.109 -2.880 2.996 1.00 0.00 C ATOM 124 CD LYS A 8 -1.603 -2.202 4.279 1.00 0.00 C ATOM 125 CE LYS A 8 -0.468 -1.418 4.952 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.915 -0.779 6.216 1.00 0.00 N ATOM 0 H LYS A 8 -1.564 -5.796 2.086 1.00 0.00 H new ATOM 0 HA LYS A 8 0.334 -3.887 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.645 -4.806 3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.733 -3.729 3.757 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.597 -2.140 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.971 -3.227 2.426 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.428 -1.529 4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.990 -2.954 4.967 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.365 -2.090 5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.099 -0.653 4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.121 -0.259 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.693 -0.119 6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.244 -1.511 6.878 1.00 0.00 H new ATOM 140 N ARG A 9 2.634 -4.645 1.683 1.00 0.00 N ATOM 141 CA ARG A 9 4.056 -5.046 1.610 1.00 0.00 C ATOM 142 C ARG A 9 4.954 -4.021 2.316 1.00 0.00 C ATOM 143 O ARG A 9 4.537 -2.889 2.567 1.00 0.00 O ATOM 144 CB ARG A 9 4.461 -5.202 0.124 1.00 0.00 C ATOM 145 CG ARG A 9 4.679 -6.643 -0.368 1.00 0.00 C ATOM 146 CD ARG A 9 3.473 -7.529 -0.059 1.00 0.00 C ATOM 147 NE ARG A 9 3.500 -8.823 -0.761 1.00 0.00 N ATOM 148 CZ ARG A 9 2.610 -9.782 -0.576 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.648 -10.881 -1.270 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.659 -9.658 0.302 1.00 0.00 N ATOM 0 H ARG A 9 2.524 -3.648 1.496 1.00 0.00 H new ATOM 0 HA ARG A 9 4.186 -5.999 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.689 -4.742 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.380 -4.639 -0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.862 -6.638 -1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.568 -7.059 0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.430 -7.708 1.015 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.562 -6.996 -0.330 1.00 0.00 H new ATOM 0 HE ARG A 9 4.251 -8.989 -1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.375 -11.015 -1.973 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.951 -11.609 -1.111 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.590 -8.809 0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.982 -10.410 0.430 1.00 0.00 H new ATOM 164 N MET A 10 6.198 -4.398 2.622 1.00 0.00 N ATOM 165 CA MET A 10 7.164 -3.513 3.289 1.00 0.00 C ATOM 166 C MET A 10 8.620 -3.905 2.988 1.00 0.00 C ATOM 167 O MET A 10 8.978 -5.086 3.007 1.00 0.00 O ATOM 168 CB MET A 10 6.895 -3.513 4.807 1.00 0.00 C ATOM 169 CG MET A 10 7.659 -2.406 5.545 1.00 0.00 C ATOM 170 SD MET A 10 7.436 -2.398 7.345 1.00 0.00 S ATOM 171 CE MET A 10 8.482 -3.810 7.800 1.00 0.00 C ATOM 0 H MET A 10 6.567 -5.326 2.415 1.00 0.00 H new ATOM 0 HA MET A 10 7.028 -2.506 2.895 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.826 -3.390 4.982 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.176 -4.481 5.221 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.722 -2.509 5.325 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.343 -1.440 5.150 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.515 -3.903 8.885 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.069 -4.722 7.370 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.491 -3.653 7.418 1.00 0.00 H new ATOM 181 N PHE A 11 9.463 -2.903 2.732 1.00 0.00 N ATOM 182 CA PHE A 11 10.918 -3.025 2.612 1.00 0.00 C ATOM 183 C PHE A 11 11.675 -3.338 3.914 1.00 0.00 C ATOM 184 O PHE A 11 11.189 -3.037 5.007 1.00 0.00 O ATOM 185 CB PHE A 11 11.494 -1.795 1.891 1.00 0.00 C ATOM 186 CG PHE A 11 11.192 -1.738 0.405 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.907 -2.554 -0.494 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.210 -0.856 -0.085 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.635 -2.492 -1.873 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.944 -0.788 -1.465 1.00 0.00 C ATOM 191 CZ PHE A 11 10.653 -1.609 -2.359 1.00 0.00 C ATOM 0 H PHE A 11 9.138 -1.946 2.597 1.00 0.00 H new ATOM 0 HA PHE A 11 11.084 -3.918 2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.100 -0.895 2.364 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.575 -1.781 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.665 -3.228 -0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.659 -0.229 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.180 -3.123 -2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.195 -0.105 -1.837 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.444 -1.562 -3.418 1.00 0.00 H new ATOM 201 N ALA A 12 12.897 -3.871 3.812 1.00 0.00 N ATOM 202 CA ALA A 12 13.754 -4.171 4.968 1.00 0.00 C ATOM 203 C ALA A 12 14.123 -2.928 5.815 1.00 0.00 C ATOM 204 O ALA A 12 14.422 -3.055 7.005 1.00 0.00 O ATOM 205 CB ALA A 12 15.010 -4.881 4.449 1.00 0.00 C ATOM 0 H ALA A 12 13.325 -4.109 2.917 1.00 0.00 H new ATOM 0 HA ALA A 12 13.195 -4.812 5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.667 -5.117 5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.724 -5.802 3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.534 -4.229 3.750 1.00 0.00 H new ATOM 211 N ASN A 13 14.072 -1.727 5.222 1.00 0.00 N ATOM 212 CA ASN A 13 14.282 -0.440 5.904 1.00 0.00 C ATOM 213 C ASN A 13 13.026 0.121 6.622 1.00 0.00 C ATOM 214 O ASN A 13 13.101 1.186 7.240 1.00 0.00 O ATOM 215 CB ASN A 13 14.888 0.564 4.900 1.00 0.00 C ATOM 216 CG ASN A 13 13.984 0.931 3.729 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.761 0.845 3.818 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.585 1.384 2.638 1.00 0.00 N ATOM 0 H ASN A 13 13.878 -1.620 4.226 1.00 0.00 H new ATOM 0 HA ASN A 13 14.984 -0.612 6.720 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.151 1.476 5.436 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.815 0.147 4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.603 1.440 2.603 1.00 0.00 H new ATOM 224 N GLY A 14 11.878 -0.567 6.547 1.00 0.00 N ATOM 225 CA GLY A 14 10.614 -0.155 7.176 1.00 0.00 C ATOM 226 C GLY A 14 9.691 0.716 6.307 1.00 0.00 C ATOM 227 O GLY A 14 8.790 1.364 6.845 1.00 0.00 O ATOM 0 H GLY A 14 11.800 -1.446 6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.067 -1.051 7.471 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.845 0.392 8.090 1.00 0.00 H new ATOM 231 N THR A 15 9.878 0.742 4.982 1.00 0.00 N ATOM 232 CA THR A 15 9.065 1.538 4.040 1.00 0.00 C ATOM 233 C THR A 15 7.934 0.686 3.464 1.00 0.00 C ATOM 234 O THR A 15 8.185 -0.371 2.887 1.00 0.00 O ATOM 235 CB THR A 15 9.946 2.066 2.895 1.00 0.00 C ATOM 236 OG1 THR A 15 10.974 2.877 3.413 1.00 0.00 O ATOM 237 CG2 THR A 15 9.174 2.885 1.866 1.00 0.00 C ATOM 0 H THR A 15 10.611 0.202 4.521 1.00 0.00 H new ATOM 0 HA THR A 15 8.636 2.381 4.581 1.00 0.00 H new ATOM 0 HB THR A 15 10.346 1.184 2.394 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.749 2.320 3.637 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.856 3.226 1.087 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.394 2.268 1.421 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.720 3.747 2.354 1.00 0.00 H new ATOM 245 N VAL A 16 6.685 1.143 3.593 1.00 0.00 N ATOM 246 CA VAL A 16 5.472 0.371 3.257 1.00 0.00 C ATOM 247 C VAL A 16 5.018 0.695 1.829 1.00 0.00 C ATOM 248 O VAL A 16 5.089 1.844 1.384 1.00 0.00 O ATOM 249 CB VAL A 16 4.355 0.686 4.278 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.998 0.060 3.931 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.744 0.189 5.679 1.00 0.00 C ATOM 0 H VAL A 16 6.478 2.079 3.941 1.00 0.00 H new ATOM 0 HA VAL A 16 5.696 -0.695 3.306 1.00 0.00 H new ATOM 0 HB VAL A 16 4.249 1.770 4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.268 0.327 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.663 0.432 2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.098 -1.025 3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.944 0.421 6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.902 -0.889 5.652 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.662 0.682 5.998 1.00 0.00 H new ATOM 261 N TYR A 17 4.537 -0.325 1.115 1.00 0.00 N ATOM 262 CA TYR A 17 3.997 -0.232 -0.247 1.00 0.00 C ATOM 263 C TYR A 17 2.931 -1.329 -0.460 1.00 0.00 C ATOM 264 O TYR A 17 2.536 -2.034 0.475 1.00 0.00 O ATOM 265 CB TYR A 17 5.156 -0.334 -1.262 1.00 0.00 C ATOM 266 CG TYR A 17 5.883 -1.667 -1.358 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.931 -1.971 -0.466 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.567 -2.568 -2.397 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.675 -3.157 -0.625 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.300 -3.760 -2.553 1.00 0.00 C ATOM 271 CZ TYR A 17 7.369 -4.049 -1.677 1.00 0.00 C ATOM 272 OH TYR A 17 8.083 -5.196 -1.835 1.00 0.00 O ATOM 0 H TYR A 17 4.511 -1.276 1.482 1.00 0.00 H new ATOM 0 HA TYR A 17 3.507 0.730 -0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.762 -0.092 -2.249 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.890 0.433 -1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.164 -1.293 0.342 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.758 -2.342 -3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.480 -3.384 0.058 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.045 -4.452 -3.342 1.00 0.00 H new ATOM 0 HH TYR A 17 7.738 -5.692 -2.607 1.00 0.00 H new ATOM 282 N TYR A 18 2.430 -1.456 -1.688 1.00 0.00 N ATOM 283 CA TYR A 18 1.327 -2.337 -2.072 1.00 0.00 C ATOM 284 C TYR A 18 1.678 -3.303 -3.207 1.00 0.00 C ATOM 285 O TYR A 18 2.406 -2.936 -4.132 1.00 0.00 O ATOM 286 CB TYR A 18 0.093 -1.488 -2.400 1.00 0.00 C ATOM 287 CG TYR A 18 -0.439 -0.725 -1.204 1.00 0.00 C ATOM 288 CD1 TYR A 18 0.028 0.577 -0.929 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.400 -1.315 -0.366 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.433 1.274 0.202 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.898 -0.602 0.738 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.406 0.686 1.040 1.00 0.00 C ATOM 293 OH TYR A 18 -1.869 1.349 2.133 1.00 0.00 O ATOM 0 H TYR A 18 2.798 -0.925 -2.477 1.00 0.00 H new ATOM 0 HA TYR A 18 1.108 -2.982 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.345 -0.782 -3.191 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.693 -2.135 -2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.744 1.042 -1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.755 -2.314 -0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.044 2.256 0.429 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.663 -1.043 1.360 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.535 0.796 2.593 1.00 0.00 H new ATOM 303 N PHE A 19 1.145 -4.523 -3.156 1.00 0.00 N ATOM 304 CA PHE A 19 1.377 -5.590 -4.133 1.00 0.00 C ATOM 305 C PHE A 19 0.117 -6.339 -4.571 1.00 0.00 C ATOM 306 O PHE A 19 -0.689 -6.720 -3.723 1.00 0.00 O ATOM 307 CB PHE A 19 2.499 -6.511 -3.641 1.00 0.00 C ATOM 308 CG PHE A 19 2.667 -7.821 -4.393 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.568 -7.887 -5.472 1.00 0.00 C ATOM 310 CD2 PHE A 19 1.957 -8.976 -4.005 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.763 -9.099 -6.160 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.173 -10.192 -4.678 1.00 0.00 C ATOM 313 CZ PHE A 19 3.070 -10.253 -5.759 1.00 0.00 C ATOM 0 H PHE A 19 0.516 -4.808 -2.405 1.00 0.00 H new ATOM 0 HA PHE A 19 1.706 -5.113 -5.056 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.440 -5.963 -3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.320 -6.739 -2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.112 -7.004 -5.773 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.248 -8.927 -3.192 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.445 -9.142 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.648 -11.082 -4.363 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.226 -11.186 -6.280 1.00 0.00 H new ATOM 323 N ASN A 20 -0.074 -6.561 -5.871 1.00 0.00 N ATOM 324 CA ASN A 20 -1.210 -7.314 -6.396 1.00 0.00 C ATOM 325 C ASN A 20 -0.796 -8.771 -6.655 1.00 0.00 C ATOM 326 O ASN A 20 0.028 -9.045 -7.528 1.00 0.00 O ATOM 327 CB ASN A 20 -1.753 -6.609 -7.645 1.00 0.00 C ATOM 328 CG ASN A 20 -3.080 -7.216 -8.060 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.166 -8.389 -8.392 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.149 -6.456 -8.056 1.00 0.00 N ATOM 0 H ASN A 20 0.560 -6.221 -6.594 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.020 -7.346 -5.667 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.880 -5.545 -7.444 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.035 -6.696 -8.461 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.052 -6.844 -8.330 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.078 -5.477 -7.779 1.00 0.00 H new ATOM 337 N HIS A 21 -1.370 -9.717 -5.910 1.00 0.00 N ATOM 338 CA HIS A 21 -0.986 -11.135 -5.972 1.00 0.00 C ATOM 339 C HIS A 21 -1.595 -11.893 -7.168 1.00 0.00 C ATOM 340 O HIS A 21 -1.131 -12.986 -7.500 1.00 0.00 O ATOM 341 CB HIS A 21 -1.251 -11.801 -4.607 1.00 0.00 C ATOM 342 CG HIS A 21 -2.512 -12.630 -4.512 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.575 -14.026 -4.571 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.780 -12.141 -4.392 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.877 -14.344 -4.468 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.622 -13.230 -4.354 1.00 0.00 N ATOM 0 H HIS A 21 -2.117 -9.524 -5.243 1.00 0.00 H new ATOM 0 HA HIS A 21 0.085 -11.188 -6.168 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.401 -12.438 -4.364 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.293 -11.022 -3.846 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.068 -11.101 -4.337 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.269 -15.350 -4.476 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.637 -13.197 -4.256 1.00 0.00 H new ATOM 354 N ILE A 22 -2.582 -11.306 -7.860 1.00 0.00 N ATOM 355 CA ILE A 22 -3.181 -11.860 -9.081 1.00 0.00 C ATOM 356 C ILE A 22 -2.287 -11.574 -10.302 1.00 0.00 C ATOM 357 O ILE A 22 -2.107 -12.436 -11.165 1.00 0.00 O ATOM 358 CB ILE A 22 -4.582 -11.239 -9.316 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.502 -11.243 -8.074 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.277 -11.906 -10.511 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.860 -12.630 -7.524 1.00 0.00 C ATOM 0 H ILE A 22 -2.994 -10.416 -7.581 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.276 -12.938 -8.955 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.401 -10.187 -9.538 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.018 -10.671 -7.283 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.425 -10.721 -8.325 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.259 -11.456 -10.659 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.674 -11.765 -11.408 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.393 -12.972 -10.316 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.508 -12.520 -6.654 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.378 -13.204 -8.293 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.949 -13.153 -7.234 1.00 0.00 H new ATOM 373 N THR A 23 -1.711 -10.368 -10.360 1.00 0.00 N ATOM 374 CA THR A 23 -0.975 -9.819 -11.519 1.00 0.00 C ATOM 375 C THR A 23 0.536 -9.641 -11.334 1.00 0.00 C ATOM 376 O THR A 23 1.249 -9.357 -12.299 1.00 0.00 O ATOM 377 CB THR A 23 -1.615 -8.507 -12.003 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.253 -7.462 -11.130 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.143 -8.521 -12.065 1.00 0.00 C ATOM 0 H THR A 23 -1.742 -9.718 -9.574 1.00 0.00 H new ATOM 0 HA THR A 23 -1.068 -10.592 -12.282 1.00 0.00 H new ATOM 0 HB THR A 23 -1.244 -8.370 -13.019 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.658 -6.624 -11.437 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.502 -7.554 -12.417 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.472 -9.302 -12.751 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.546 -8.718 -11.071 1.00 0.00 H new ATOM 387 N ASN A 24 1.031 -9.809 -10.103 1.00 0.00 N ATOM 388 CA ASN A 24 2.398 -9.515 -9.651 1.00 0.00 C ATOM 389 C ASN A 24 2.826 -8.029 -9.767 1.00 0.00 C ATOM 390 O ASN A 24 4.014 -7.718 -9.639 1.00 0.00 O ATOM 391 CB ASN A 24 3.406 -10.519 -10.250 1.00 0.00 C ATOM 392 CG ASN A 24 3.058 -11.963 -9.932 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.983 -12.374 -8.781 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.876 -12.797 -10.933 1.00 0.00 N ATOM 0 H ASN A 24 0.453 -10.177 -9.348 1.00 0.00 H new ATOM 0 HA ASN A 24 2.400 -9.666 -8.572 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.443 -10.389 -11.332 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.403 -10.298 -9.868 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.674 -13.779 -10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.937 -12.461 -11.894 1.00 0.00 H new ATOM 401 N ALA A 25 1.885 -7.103 -9.996 1.00 0.00 N ATOM 402 CA ALA A 25 2.141 -5.658 -9.980 1.00 0.00 C ATOM 403 C ALA A 25 2.437 -5.123 -8.560 1.00 0.00 C ATOM 404 O ALA A 25 2.064 -5.738 -7.558 1.00 0.00 O ATOM 405 CB ALA A 25 0.939 -4.939 -10.607 1.00 0.00 C ATOM 0 H ALA A 25 0.914 -7.340 -10.200 1.00 0.00 H new ATOM 0 HA ALA A 25 3.039 -5.459 -10.565 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.115 -3.863 -10.602 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.806 -5.280 -11.634 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.041 -5.162 -10.031 1.00 0.00 H new ATOM 411 N SER A 26 3.068 -3.949 -8.463 1.00 0.00 N ATOM 412 CA SER A 26 3.333 -3.255 -7.189 1.00 0.00 C ATOM 413 C SER A 26 3.406 -1.732 -7.337 1.00 0.00 C ATOM 414 O SER A 26 3.820 -1.222 -8.383 1.00 0.00 O ATOM 415 CB SER A 26 4.608 -3.789 -6.516 1.00 0.00 C ATOM 416 OG SER A 26 5.745 -3.702 -7.365 1.00 0.00 O ATOM 0 H SER A 26 3.416 -3.442 -9.277 1.00 0.00 H new ATOM 0 HA SER A 26 2.478 -3.471 -6.548 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.796 -3.226 -5.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.454 -4.828 -6.224 1.00 0.00 H new ATOM 0 HG SER A 26 6.531 -4.051 -6.895 1.00 0.00 H new ATOM 422 N GLN A 27 3.024 -1.001 -6.284 1.00 0.00 N ATOM 423 CA GLN A 27 2.997 0.469 -6.250 1.00 0.00 C ATOM 424 C GLN A 27 3.107 1.013 -4.813 1.00 0.00 C ATOM 425 O GLN A 27 2.716 0.344 -3.857 1.00 0.00 O ATOM 426 CB GLN A 27 1.718 0.971 -6.949 1.00 0.00 C ATOM 427 CG GLN A 27 0.410 0.665 -6.202 1.00 0.00 C ATOM 428 CD GLN A 27 -0.812 1.197 -6.953 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.013 0.959 -8.138 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.675 1.941 -6.298 1.00 0.00 N ATOM 0 H GLN A 27 2.717 -1.424 -5.408 1.00 0.00 H new ATOM 0 HA GLN A 27 3.867 0.846 -6.787 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.797 2.049 -7.088 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.665 0.525 -7.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.313 -0.412 -6.066 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.447 1.109 -5.207 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.523 2.149 -5.311 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.497 2.310 -6.777 1.00 0.00 H new ATOM 439 N PHE A 28 3.616 2.237 -4.647 1.00 0.00 N ATOM 440 CA PHE A 28 3.681 2.927 -3.349 1.00 0.00 C ATOM 441 C PHE A 28 2.380 3.558 -2.822 1.00 0.00 C ATOM 442 O PHE A 28 2.055 3.440 -1.638 1.00 0.00 O ATOM 443 CB PHE A 28 4.906 3.856 -3.297 1.00 0.00 C ATOM 444 CG PHE A 28 4.873 4.907 -2.202 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.372 4.609 -0.919 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.322 6.179 -2.459 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.321 5.578 0.099 1.00 0.00 C ATOM 448 CE2 PHE A 28 4.266 7.145 -1.439 1.00 0.00 C ATOM 449 CZ PHE A 28 4.768 6.845 -0.159 1.00 0.00 C ATOM 0 H PHE A 28 4.000 2.785 -5.417 1.00 0.00 H new ATOM 0 HA PHE A 28 3.817 2.134 -2.613 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.800 3.246 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.002 4.359 -4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.794 3.636 -0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.942 6.412 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.707 5.349 1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.838 8.117 -1.638 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.729 7.587 0.625 1.00 0.00 H new ATOM 459 N GLU A 29 1.620 4.209 -3.706 1.00 0.00 N ATOM 460 CA GLU A 29 0.337 4.847 -3.380 1.00 0.00 C ATOM 461 C GLU A 29 -0.773 3.823 -3.082 1.00 0.00 C ATOM 462 O GLU A 29 -0.840 2.759 -3.706 1.00 0.00 O ATOM 463 CB GLU A 29 -0.034 5.827 -4.510 1.00 0.00 C ATOM 464 CG GLU A 29 -1.465 6.400 -4.538 1.00 0.00 C ATOM 465 CD GLU A 29 -1.889 7.232 -3.306 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.255 7.143 -2.227 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.889 7.982 -3.411 1.00 0.00 O ATOM 0 H GLU A 29 1.882 4.311 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 29 0.445 5.411 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.660 6.666 -4.464 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.141 5.321 -5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.567 7.025 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.164 5.571 -4.649 1.00 0.00 H new ATOM 474 N ARG A 30 -1.667 4.140 -2.138 1.00 0.00 N ATOM 475 CA ARG A 30 -2.738 3.240 -1.684 1.00 0.00 C ATOM 476 C ARG A 30 -3.732 2.894 -2.825 1.00 0.00 C ATOM 477 O ARG A 30 -4.284 3.819 -3.426 1.00 0.00 O ATOM 478 CB ARG A 30 -3.355 3.814 -0.397 1.00 0.00 C ATOM 479 CG ARG A 30 -4.552 3.022 0.153 1.00 0.00 C ATOM 480 CD ARG A 30 -5.890 3.539 -0.398 1.00 0.00 C ATOM 481 NE ARG A 30 -6.755 2.437 -0.850 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.885 2.009 -0.324 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.326 2.393 0.839 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.601 1.160 -0.995 1.00 0.00 N ATOM 0 H ARG A 30 -1.668 5.041 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.336 2.262 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.583 3.858 0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.673 4.839 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.438 1.969 -0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.559 3.086 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.404 4.112 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.703 4.219 -1.229 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.437 1.938 -1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.789 3.059 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.209 2.027 1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.286 0.838 -1.910 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.479 0.815 -0.608 1.00 0.00 H new ATOM 498 N PRO A 31 -3.973 1.601 -3.151 1.00 0.00 N ATOM 499 CA PRO A 31 -4.722 1.174 -4.342 1.00 0.00 C ATOM 500 C PRO A 31 -6.201 1.581 -4.367 1.00 0.00 C ATOM 501 O PRO A 31 -6.937 1.324 -3.413 1.00 0.00 O ATOM 502 CB PRO A 31 -4.600 -0.355 -4.401 1.00 0.00 C ATOM 503 CG PRO A 31 -3.338 -0.660 -3.610 1.00 0.00 C ATOM 504 CD PRO A 31 -3.315 0.445 -2.566 1.00 0.00 C ATOM 0 HA PRO A 31 -4.292 1.679 -5.207 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.472 -0.841 -3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.521 -0.709 -5.429 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.378 -1.648 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.450 -0.637 -4.242 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.829 0.128 -1.658 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.290 0.687 -2.284 1.00 0.00 H new ATOM 512 N SER A 32 -6.657 2.148 -5.485 1.00 0.00 N ATOM 513 CA SER A 32 -8.078 2.432 -5.756 1.00 0.00 C ATOM 514 C SER A 32 -8.838 1.255 -6.394 1.00 0.00 C ATOM 515 O SER A 32 -10.054 1.141 -6.213 1.00 0.00 O ATOM 516 CB SER A 32 -8.186 3.676 -6.647 1.00 0.00 C ATOM 517 OG SER A 32 -7.484 3.491 -7.868 1.00 0.00 O ATOM 0 H SER A 32 -6.041 2.431 -6.247 1.00 0.00 H new ATOM 0 HA SER A 32 -8.554 2.606 -4.791 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.235 3.889 -6.855 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.784 4.541 -6.120 1.00 0.00 H new ATOM 0 HG SER A 32 -7.569 4.297 -8.420 1.00 0.00 H new ATOM 523 N GLY A 33 -8.137 0.370 -7.120 1.00 0.00 N ATOM 524 CA GLY A 33 -8.690 -0.810 -7.806 1.00 0.00 C ATOM 525 C GLY A 33 -7.768 -1.350 -8.898 1.00 0.00 C ATOM 526 O GLY A 33 -7.984 -0.999 -10.079 1.00 0.00 O ATOM 527 OXT GLY A 33 -6.839 -2.117 -8.564 1.00 0.00 O ATOM 0 H GLY A 33 -7.129 0.460 -7.251 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.876 -1.596 -7.074 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.653 -0.550 -8.246 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.865 1.920 1.493 1.00 0.00 C HETATM 533 C2B XYP A 101 14.637 3.048 0.768 1.00 0.00 C HETATM 534 C3B XYP A 101 13.868 3.481 -0.492 1.00 0.00 C HETATM 535 C4B XYP A 101 13.602 2.266 -1.398 1.00 0.00 C HETATM 536 C5B XYP A 101 12.878 1.152 -0.622 1.00 0.00 C HETATM 537 O2B XYP A 101 14.788 4.188 1.652 1.00 0.00 O HETATM 538 O3B XYP A 101 14.644 4.463 -1.234 1.00 0.00 O HETATM 539 O4B XYP A 101 12.782 2.702 -2.514 1.00 0.00 O HETATM 540 O5B XYP A 101 13.662 0.792 0.580 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.603 1.941 -3.105 1.00 0.00 H new HETATM 0 HO3B XYP A 101 14.149 4.733 -2.036 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.279 4.899 1.189 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.882 1.486 -0.332 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.748 0.277 -1.259 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.550 1.864 -1.755 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.918 3.918 -0.183 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.621 2.676 0.483 1.00 0.00 H new