USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 247 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 Single : A 1 GLN : amide:sc= 0.631 K(o=0.63,f=-4.7!) USER MOD Single : A 1 GLN N :NH3+ 169:sc= 0.763 (180deg=0.692) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0706 USER MOD Single : A 3 ASN : amide:sc= -0.376 K(o=-0.38,f=-5.7!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0123 X(o=-0.012,f=-0.37) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot -51:sc= 1.25 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 39:sc= 0.261 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -23.258 -0.336 1.722 1.00 0.00 N ATOM 2 CA GLN A 1 -21.916 -0.752 1.203 1.00 0.00 C ATOM 3 C GLN A 1 -21.689 -0.223 -0.217 1.00 0.00 C ATOM 4 O GLN A 1 -22.618 -0.081 -0.990 1.00 0.00 O ATOM 5 CB GLN A 1 -21.889 -2.287 1.212 1.00 0.00 C ATOM 6 CG GLN A 1 -21.184 -2.803 2.472 1.00 0.00 C ATOM 7 CD GLN A 1 -22.200 -3.005 3.602 1.00 0.00 C ATOM 8 OE1 GLN A 1 -22.914 -2.087 3.958 1.00 0.00 O ATOM 9 NE2 GLN A 1 -22.305 -4.166 4.189 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.467 -0.854 2.599 1.00 0.00 H new ATOM 0 H2 GLN A 1 -23.254 0.686 1.916 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.987 -0.551 1.012 1.00 0.00 H new ATOM 0 HA GLN A 1 -21.122 -0.342 1.827 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -22.907 -2.675 1.173 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -21.374 -2.653 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -20.678 -3.744 2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -20.417 -2.094 2.785 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -21.710 -4.941 3.896 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -22.982 -4.298 4.940 1.00 0.00 H new ATOM 20 N THR A 2 -20.452 0.063 -0.540 1.00 0.00 N ATOM 21 CA THR A 2 -20.082 0.590 -1.892 1.00 0.00 C ATOM 22 C THR A 2 -18.570 0.401 -2.095 1.00 0.00 C ATOM 23 O THR A 2 -18.099 -0.720 -2.052 1.00 0.00 O ATOM 24 CB THR A 2 -20.575 2.056 -1.916 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.131 2.704 -3.101 1.00 0.00 O ATOM 26 CG2 THR A 2 -20.103 2.866 -0.699 1.00 0.00 C ATOM 0 H THR A 2 -19.661 -0.050 0.095 1.00 0.00 H new ATOM 0 HA THR A 2 -20.545 0.066 -2.728 1.00 0.00 H new ATOM 0 HB THR A 2 -21.664 2.015 -1.886 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.450 3.631 -3.106 1.00 0.00 H new ATOM 0 HG21 THR A 2 -20.480 3.886 -0.772 1.00 0.00 H new ATOM 0 HG22 THR A 2 -20.480 2.404 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.013 2.883 -0.674 1.00 0.00 H new ATOM 34 N ASN A 3 -17.824 1.458 -2.301 1.00 0.00 N ATOM 35 CA ASN A 3 -16.339 1.360 -2.500 1.00 0.00 C ATOM 36 C ASN A 3 -15.599 0.956 -1.213 1.00 0.00 C ATOM 37 O ASN A 3 -14.432 0.616 -1.276 1.00 0.00 O ATOM 38 CB ASN A 3 -15.854 2.713 -3.044 1.00 0.00 C ATOM 39 CG ASN A 3 -16.014 3.863 -2.034 1.00 0.00 C ATOM 40 OD1 ASN A 3 -16.877 3.843 -1.177 1.00 0.00 O ATOM 41 ND2 ASN A 3 -15.205 4.887 -2.103 1.00 0.00 N ATOM 0 H ASN A 3 -18.189 2.410 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.116 0.567 -3.214 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -14.805 2.629 -3.326 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.410 2.954 -3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.301 5.658 -1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.477 4.915 -2.817 1.00 0.00 H new ATOM 48 N TRP A 4 -16.262 0.981 -0.076 1.00 0.00 N ATOM 49 CA TRP A 4 -15.628 0.592 1.225 1.00 0.00 C ATOM 50 C TRP A 4 -15.074 -0.834 1.105 1.00 0.00 C ATOM 51 O TRP A 4 -13.979 -1.100 1.562 1.00 0.00 O ATOM 52 CB TRP A 4 -16.729 0.644 2.292 1.00 0.00 C ATOM 53 CG TRP A 4 -16.614 1.904 3.087 1.00 0.00 C ATOM 54 CD1 TRP A 4 -17.518 2.910 3.087 1.00 0.00 C ATOM 55 CD2 TRP A 4 -15.548 2.306 3.996 1.00 0.00 C ATOM 56 NE1 TRP A 4 -17.077 3.904 3.940 1.00 0.00 N ATOM 57 CE2 TRP A 4 -15.867 3.581 4.524 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.351 1.695 4.408 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -15.021 4.225 5.433 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -13.501 2.338 5.318 1.00 0.00 C ATOM 61 CH2 TRP A 4 -13.834 3.599 5.830 1.00 0.00 C ATOM 0 H TRP A 4 -17.239 1.262 0.003 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.808 1.260 1.489 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.709 0.592 1.817 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.648 -0.220 2.952 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.434 2.933 2.515 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -17.584 4.771 4.117 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.084 0.723 4.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -15.282 5.197 5.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.584 1.859 5.626 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -13.174 4.088 6.531 1.00 0.00 H new ATOM 72 N GLN A 5 -15.817 -1.728 0.486 1.00 0.00 N ATOM 73 CA GLN A 5 -15.351 -3.142 0.309 1.00 0.00 C ATOM 74 C GLN A 5 -13.993 -3.118 -0.412 1.00 0.00 C ATOM 75 O GLN A 5 -13.054 -3.771 0.014 1.00 0.00 O ATOM 76 CB GLN A 5 -16.425 -3.842 -0.537 1.00 0.00 C ATOM 77 CG GLN A 5 -17.484 -4.471 0.376 1.00 0.00 C ATOM 78 CD GLN A 5 -18.120 -5.684 -0.309 1.00 0.00 C ATOM 79 OE1 GLN A 5 -17.670 -6.798 -0.130 1.00 0.00 O ATOM 80 NE2 GLN A 5 -19.155 -5.525 -1.091 1.00 0.00 N ATOM 0 H GLN A 5 -16.737 -1.533 0.092 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.218 -3.669 1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.894 -3.125 -1.211 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.966 -4.611 -1.159 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.028 -4.774 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -18.252 -3.735 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.539 -4.593 -1.246 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.579 -6.333 -1.546 1.00 0.00 H new ATOM 89 N LYS A 6 -13.894 -2.357 -1.481 1.00 0.00 N ATOM 90 CA LYS A 6 -12.611 -2.254 -2.242 1.00 0.00 C ATOM 91 C LYS A 6 -11.598 -1.390 -1.471 1.00 0.00 C ATOM 92 O LYS A 6 -10.411 -1.591 -1.631 1.00 0.00 O ATOM 93 CB LYS A 6 -12.953 -1.617 -3.593 1.00 0.00 C ATOM 94 CG LYS A 6 -11.851 -1.940 -4.609 1.00 0.00 C ATOM 95 CD LYS A 6 -11.334 -0.652 -5.260 1.00 0.00 C ATOM 96 CE LYS A 6 -9.890 -0.843 -5.743 1.00 0.00 C ATOM 97 NZ LYS A 6 -9.956 -1.641 -7.005 1.00 0.00 N ATOM 0 H LYS A 6 -14.659 -1.798 -1.859 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.155 -3.234 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.912 -1.992 -3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.054 -0.537 -3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.031 -2.460 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.238 -2.612 -5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.973 -0.379 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.380 0.169 -4.545 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.411 0.120 -5.920 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.296 -1.360 -4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.994 -1.795 -7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.404 -2.559 -6.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.516 -1.125 -7.713 1.00 0.00 H new ATOM 111 N LEU A 7 -12.045 -0.456 -0.656 1.00 0.00 N ATOM 112 CA LEU A 7 -11.131 0.427 0.136 1.00 0.00 C ATOM 113 C LEU A 7 -10.279 -0.425 1.083 1.00 0.00 C ATOM 114 O LEU A 7 -9.115 -0.129 1.242 1.00 0.00 O ATOM 115 CB LEU A 7 -12.025 1.389 0.929 1.00 0.00 C ATOM 116 CG LEU A 7 -11.203 2.527 1.550 1.00 0.00 C ATOM 117 CD1 LEU A 7 -12.102 3.745 1.774 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.619 2.091 2.900 1.00 0.00 C ATOM 0 H LEU A 7 -13.036 -0.267 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.451 0.981 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.788 1.805 0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.545 0.842 1.715 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.390 2.779 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.517 4.552 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.513 4.074 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.916 3.477 2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.039 2.909 3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.430 1.828 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.973 1.226 2.754 1.00 0.00 H new ATOM 130 N GLU A 8 -10.829 -1.456 1.690 1.00 0.00 N ATOM 131 CA GLU A 8 -10.029 -2.323 2.617 1.00 0.00 C ATOM 132 C GLU A 8 -8.947 -3.038 1.795 1.00 0.00 C ATOM 133 O GLU A 8 -7.795 -3.070 2.189 1.00 0.00 O ATOM 134 CB GLU A 8 -11.007 -3.325 3.241 1.00 0.00 C ATOM 135 CG GLU A 8 -11.611 -2.731 4.519 1.00 0.00 C ATOM 136 CD GLU A 8 -10.766 -3.126 5.735 1.00 0.00 C ATOM 137 OE1 GLU A 8 -9.812 -2.425 6.033 1.00 0.00 O ATOM 138 OE2 GLU A 8 -11.085 -4.126 6.354 1.00 0.00 O ATOM 0 H GLU A 8 -11.804 -1.734 1.581 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.537 -1.752 3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.798 -3.566 2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.491 -4.257 3.471 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.659 -1.645 4.437 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.634 -3.086 4.646 1.00 0.00 H new ATOM 145 N VAL A 9 -9.321 -3.587 0.656 1.00 0.00 N ATOM 146 CA VAL A 9 -8.337 -4.292 -0.231 1.00 0.00 C ATOM 147 C VAL A 9 -7.318 -3.230 -0.677 1.00 0.00 C ATOM 148 O VAL A 9 -6.125 -3.474 -0.693 1.00 0.00 O ATOM 149 CB VAL A 9 -9.115 -4.854 -1.435 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.177 -5.655 -2.346 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.244 -5.783 -0.969 1.00 0.00 C ATOM 0 H VAL A 9 -10.278 -3.575 0.302 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.822 -5.114 0.266 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.537 -4.009 -1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.740 -6.047 -3.193 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.380 -5.006 -2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.744 -6.483 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.780 -6.168 -1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.821 -6.615 -0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.934 -5.227 -0.334 1.00 0.00 H new ATOM 161 N PHE A 10 -7.802 -2.055 -1.020 1.00 0.00 N ATOM 162 CA PHE A 10 -6.929 -0.922 -1.457 1.00 0.00 C ATOM 163 C PHE A 10 -6.021 -0.524 -0.283 1.00 0.00 C ATOM 164 O PHE A 10 -4.844 -0.308 -0.474 1.00 0.00 O ATOM 165 CB PHE A 10 -7.891 0.227 -1.816 1.00 0.00 C ATOM 166 CG PHE A 10 -7.202 1.574 -1.738 1.00 0.00 C ATOM 167 CD1 PHE A 10 -6.379 2.014 -2.782 1.00 0.00 C ATOM 168 CD2 PHE A 10 -7.388 2.382 -0.608 1.00 0.00 C ATOM 169 CE1 PHE A 10 -5.745 3.259 -2.697 1.00 0.00 C ATOM 170 CE2 PHE A 10 -6.753 3.627 -0.524 1.00 0.00 C ATOM 171 CZ PHE A 10 -5.932 4.065 -1.568 1.00 0.00 C ATOM 0 H PHE A 10 -8.797 -1.833 -1.013 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.293 -1.177 -2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.281 0.075 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.744 0.214 -1.138 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.233 1.392 -3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.022 2.044 0.199 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.111 3.598 -3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.897 4.249 0.347 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.442 5.025 -1.503 1.00 0.00 H new ATOM 181 N TRP A 11 -6.577 -0.426 0.902 1.00 0.00 N ATOM 182 CA TRP A 11 -5.820 -0.039 2.131 1.00 0.00 C ATOM 183 C TRP A 11 -4.554 -0.868 2.333 1.00 0.00 C ATOM 184 O TRP A 11 -3.514 -0.282 2.539 1.00 0.00 O ATOM 185 CB TRP A 11 -6.757 -0.206 3.335 1.00 0.00 C ATOM 186 CG TRP A 11 -6.615 0.984 4.227 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.865 2.255 3.847 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.198 1.046 5.623 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.632 3.099 4.914 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.219 2.403 6.032 1.00 0.00 C ATOM 191 CE3 TRP A 11 -5.809 0.075 6.561 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.865 2.779 7.331 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -5.454 0.449 7.865 1.00 0.00 C ATOM 194 CH2 TRP A 11 -5.481 1.796 8.250 1.00 0.00 C ATOM 0 H TRP A 11 -7.567 -0.607 1.070 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.493 0.995 2.024 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.789 -0.304 2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.511 -1.117 3.880 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.195 2.562 2.865 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.750 4.112 4.880 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.783 -0.966 6.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.888 3.819 7.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -5.158 -0.307 8.578 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.205 2.076 9.256 1.00 0.00 H new ATOM 205 N ALA A 12 -4.613 -2.178 2.281 1.00 0.00 N ATOM 206 CA ALA A 12 -3.366 -2.983 2.481 1.00 0.00 C ATOM 207 C ALA A 12 -2.391 -2.730 1.325 1.00 0.00 C ATOM 208 O ALA A 12 -1.203 -2.604 1.555 1.00 0.00 O ATOM 209 CB ALA A 12 -3.766 -4.459 2.542 1.00 0.00 C ATOM 0 H ALA A 12 -5.461 -2.719 2.111 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.866 -2.697 3.406 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.876 -5.071 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.454 -4.615 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.253 -4.743 1.609 1.00 0.00 H new ATOM 215 N LYS A 13 -2.881 -2.648 0.108 1.00 0.00 N ATOM 216 CA LYS A 13 -1.988 -2.392 -1.066 1.00 0.00 C ATOM 217 C LYS A 13 -1.415 -0.974 -0.947 1.00 0.00 C ATOM 218 O LYS A 13 -0.233 -0.782 -1.145 1.00 0.00 O ATOM 219 CB LYS A 13 -2.863 -2.532 -2.317 1.00 0.00 C ATOM 220 CG LYS A 13 -1.979 -2.568 -3.567 1.00 0.00 C ATOM 221 CD LYS A 13 -2.845 -2.737 -4.819 1.00 0.00 C ATOM 222 CE LYS A 13 -2.547 -4.085 -5.486 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.411 -4.148 -6.701 1.00 0.00 N ATOM 0 H LYS A 13 -3.870 -2.749 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.152 -3.089 -1.114 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.459 -3.443 -2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.562 -1.698 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.399 -1.648 -3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.266 -3.390 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.900 -2.680 -4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.649 -1.925 -5.519 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.493 -4.163 -5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.766 -4.911 -4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.249 -5.048 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.410 -4.082 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.177 -3.357 -7.335 1.00 0.00 H new ATOM 237 N HIS A 14 -2.243 -0.006 -0.621 1.00 0.00 N ATOM 238 CA HIS A 14 -1.784 1.409 -0.470 1.00 0.00 C ATOM 239 C HIS A 14 -0.817 1.497 0.718 1.00 0.00 C ATOM 240 O HIS A 14 0.213 2.135 0.608 1.00 0.00 O ATOM 241 CB HIS A 14 -3.048 2.247 -0.239 1.00 0.00 C ATOM 242 CG HIS A 14 -2.727 3.705 -0.418 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.661 4.302 -1.667 1.00 0.00 N ATOM 244 CD2 HIS A 14 -2.450 4.698 0.489 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.355 5.597 -1.480 1.00 0.00 C ATOM 246 NE2 HIS A 14 -2.215 5.893 -0.186 1.00 0.00 N ATOM 0 H HIS A 14 -3.239 -0.144 -0.450 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.251 1.774 -1.348 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.828 1.947 -0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.435 2.070 0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.419 4.572 1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.237 6.312 -2.280 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.985 6.800 0.221 1.00 0.00 H new ATOM 254 N MET A 15 -1.129 0.863 1.830 1.00 0.00 N ATOM 255 CA MET A 15 -0.218 0.901 3.021 1.00 0.00 C ATOM 256 C MET A 15 1.099 0.218 2.631 1.00 0.00 C ATOM 257 O MET A 15 2.156 0.784 2.836 1.00 0.00 O ATOM 258 CB MET A 15 -0.911 0.153 4.172 1.00 0.00 C ATOM 259 CG MET A 15 -0.870 0.977 5.462 1.00 0.00 C ATOM 260 SD MET A 15 0.827 1.474 5.858 1.00 0.00 S ATOM 261 CE MET A 15 0.446 3.173 6.354 1.00 0.00 C ATOM 0 H MET A 15 -1.981 0.318 1.962 1.00 0.00 H new ATOM 0 HA MET A 15 -0.005 1.921 3.341 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.946 -0.058 3.903 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.422 -0.808 4.334 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.496 1.862 5.353 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.284 0.393 6.284 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.365 3.682 6.646 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.012 3.702 5.518 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.245 3.160 7.197 1.00 0.00 H new ATOM 271 N TRP A 16 1.047 -0.969 2.062 1.00 0.00 N ATOM 272 CA TRP A 16 2.301 -1.673 1.646 1.00 0.00 C ATOM 273 C TRP A 16 2.996 -0.845 0.559 1.00 0.00 C ATOM 274 O TRP A 16 4.209 -0.845 0.488 1.00 0.00 O ATOM 275 CB TRP A 16 1.914 -3.069 1.140 1.00 0.00 C ATOM 276 CG TRP A 16 3.006 -4.046 1.451 1.00 0.00 C ATOM 277 CD1 TRP A 16 3.494 -4.964 0.588 1.00 0.00 C ATOM 278 CD2 TRP A 16 3.754 -4.222 2.691 1.00 0.00 C ATOM 279 NE1 TRP A 16 4.489 -5.691 1.214 1.00 0.00 N ATOM 280 CE2 TRP A 16 4.688 -5.272 2.513 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.710 -3.578 3.938 1.00 0.00 C ATOM 282 CZ2 TRP A 16 5.548 -5.665 3.542 1.00 0.00 C ATOM 283 CZ3 TRP A 16 4.570 -3.969 4.973 1.00 0.00 C ATOM 284 CH2 TRP A 16 5.487 -5.009 4.777 1.00 0.00 C ATOM 0 H TRP A 16 0.185 -1.479 1.869 1.00 0.00 H new ATOM 0 HA TRP A 16 2.997 -1.783 2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.983 -3.390 1.608 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.736 -3.039 0.065 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.160 -5.107 -0.429 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.012 -6.445 0.770 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.007 -2.774 4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.253 -6.468 3.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.525 -3.465 5.927 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.147 -5.305 5.579 1.00 0.00 H new ATOM 295 N ASN A 17 2.246 -0.139 -0.263 1.00 0.00 N ATOM 296 CA ASN A 17 2.849 0.710 -1.335 1.00 0.00 C ATOM 297 C ASN A 17 3.678 1.798 -0.638 1.00 0.00 C ATOM 298 O ASN A 17 4.761 2.117 -1.091 1.00 0.00 O ATOM 299 CB ASN A 17 1.683 1.303 -2.133 1.00 0.00 C ATOM 300 CG ASN A 17 2.206 1.996 -3.388 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.373 1.369 -4.414 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.475 3.272 -3.361 1.00 0.00 N ATOM 0 H ASN A 17 1.227 -0.119 -0.231 1.00 0.00 H new ATOM 0 HA ASN A 17 3.500 0.160 -2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.982 0.515 -2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.135 2.015 -1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.824 3.738 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.337 3.804 -2.502 1.00 0.00 H new ATOM 309 N PHE A 18 3.185 2.340 0.457 1.00 0.00 N ATOM 310 CA PHE A 18 3.930 3.391 1.222 1.00 0.00 C ATOM 311 C PHE A 18 5.224 2.734 1.738 1.00 0.00 C ATOM 312 O PHE A 18 6.288 3.326 1.711 1.00 0.00 O ATOM 313 CB PHE A 18 3.006 3.787 2.384 1.00 0.00 C ATOM 314 CG PHE A 18 3.562 4.984 3.123 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.396 6.274 2.604 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.243 4.800 4.333 1.00 0.00 C ATOM 317 CE1 PHE A 18 3.911 7.378 3.293 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.758 5.905 5.022 1.00 0.00 C ATOM 319 CZ PHE A 18 4.592 7.194 4.502 1.00 0.00 C ATOM 0 H PHE A 18 2.280 2.091 0.857 1.00 0.00 H new ATOM 0 HA PHE A 18 4.191 4.271 0.635 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.012 4.018 2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.896 2.948 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.870 6.417 1.672 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.371 3.806 4.735 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.783 8.372 2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.283 5.763 5.955 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.989 8.046 5.033 1.00 0.00 H new ATOM 329 N ILE A 19 5.116 1.504 2.193 1.00 0.00 N ATOM 330 CA ILE A 19 6.289 0.734 2.713 1.00 0.00 C ATOM 331 C ILE A 19 7.239 0.425 1.545 1.00 0.00 C ATOM 332 O ILE A 19 8.439 0.530 1.709 1.00 0.00 O ATOM 333 CB ILE A 19 5.699 -0.539 3.351 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.049 -0.193 4.700 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.752 -1.640 3.542 1.00 0.00 C ATOM 336 CD1 ILE A 19 6.083 0.269 5.735 1.00 0.00 C ATOM 0 H ILE A 19 4.235 0.990 2.225 1.00 0.00 H new ATOM 0 HA ILE A 19 6.874 1.281 3.453 1.00 0.00 H new ATOM 0 HB ILE A 19 4.946 -0.928 2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.307 0.592 4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.519 -1.066 5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.286 -2.515 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.173 -1.913 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.546 -1.275 4.193 1.00 0.00 H new ATOM 0 HD11 ILE A 19 5.579 0.503 6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 19 6.811 -0.525 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 19 6.595 1.158 5.366 1.00 0.00 H new ATOM 348 N SER A 20 6.722 0.056 0.390 1.00 0.00 N ATOM 349 CA SER A 20 7.596 -0.256 -0.786 1.00 0.00 C ATOM 350 C SER A 20 8.391 0.988 -1.214 1.00 0.00 C ATOM 351 O SER A 20 9.532 0.856 -1.616 1.00 0.00 O ATOM 352 CB SER A 20 6.675 -0.806 -1.887 1.00 0.00 C ATOM 353 OG SER A 20 6.028 0.238 -2.606 1.00 0.00 O ATOM 0 H SER A 20 5.722 -0.042 0.215 1.00 0.00 H new ATOM 0 HA SER A 20 8.351 -1.005 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.258 -1.416 -2.577 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.925 -1.459 -1.441 1.00 0.00 H new ATOM 0 HG SER A 20 5.604 0.856 -1.975 1.00 0.00 H new ATOM 359 N GLY A 21 7.823 2.173 -1.122 1.00 0.00 N ATOM 360 CA GLY A 21 8.553 3.422 -1.508 1.00 0.00 C ATOM 361 C GLY A 21 9.687 3.650 -0.499 1.00 0.00 C ATOM 362 O GLY A 21 10.805 3.941 -0.885 1.00 0.00 O ATOM 0 H GLY A 21 6.870 2.325 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.955 3.330 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.872 4.273 -1.513 1.00 0.00 H new ATOM 366 N ILE A 22 9.398 3.507 0.778 1.00 0.00 N ATOM 367 CA ILE A 22 10.432 3.694 1.848 1.00 0.00 C ATOM 368 C ILE A 22 11.476 2.572 1.716 1.00 0.00 C ATOM 369 O ILE A 22 12.659 2.837 1.794 1.00 0.00 O ATOM 370 CB ILE A 22 9.694 3.628 3.200 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.797 4.863 3.369 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.698 3.585 4.361 1.00 0.00 C ATOM 373 CD1 ILE A 22 7.831 4.667 4.542 1.00 0.00 C ATOM 0 H ILE A 22 8.471 3.264 1.127 1.00 0.00 H new ATOM 0 HA ILE A 22 10.953 4.648 1.765 1.00 0.00 H new ATOM 0 HB ILE A 22 9.088 2.722 3.212 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.412 5.746 3.540 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.234 5.040 2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.159 3.539 5.307 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.332 2.704 4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.317 4.482 4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.203 5.551 4.648 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.203 3.796 4.354 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.399 4.514 5.460 1.00 0.00 H new ATOM 385 N GLN A 23 11.043 1.345 1.515 1.00 0.00 N ATOM 386 CA GLN A 23 11.981 0.185 1.367 1.00 0.00 C ATOM 387 C GLN A 23 12.891 0.392 0.148 1.00 0.00 C ATOM 388 O GLN A 23 14.078 0.132 0.210 1.00 0.00 O ATOM 389 CB GLN A 23 11.093 -1.057 1.209 1.00 0.00 C ATOM 390 CG GLN A 23 11.917 -2.344 1.348 1.00 0.00 C ATOM 391 CD GLN A 23 11.101 -3.419 2.076 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.757 -3.255 3.230 1.00 0.00 O ATOM 393 NE2 GLN A 23 10.769 -4.520 1.457 1.00 0.00 N ATOM 0 H GLN A 23 10.056 1.097 1.446 1.00 0.00 H new ATOM 0 HA GLN A 23 12.641 0.078 2.228 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.305 -1.043 1.962 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.604 -1.037 0.235 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.210 -2.705 0.362 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.835 -2.139 1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.053 -4.666 0.488 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.225 -5.234 1.942 1.00 0.00 H new ATOM 402 N TYR A 24 12.325 0.859 -0.936 1.00 0.00 N ATOM 403 CA TYR A 24 13.095 1.114 -2.195 1.00 0.00 C ATOM 404 C TYR A 24 14.234 2.105 -1.922 1.00 0.00 C ATOM 405 O TYR A 24 15.365 1.840 -2.274 1.00 0.00 O ATOM 406 CB TYR A 24 12.090 1.704 -3.197 1.00 0.00 C ATOM 407 CG TYR A 24 12.671 1.736 -4.593 1.00 0.00 C ATOM 408 CD1 TYR A 24 13.585 2.734 -4.957 1.00 0.00 C ATOM 409 CD2 TYR A 24 12.291 0.763 -5.524 1.00 0.00 C ATOM 410 CE1 TYR A 24 14.118 2.755 -6.250 1.00 0.00 C ATOM 411 CE2 TYR A 24 12.824 0.785 -6.817 1.00 0.00 C ATOM 412 CZ TYR A 24 13.738 1.781 -7.180 1.00 0.00 C ATOM 413 OH TYR A 24 14.267 1.801 -8.453 1.00 0.00 O ATOM 0 H TYR A 24 11.332 1.081 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 24 13.547 0.202 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.176 1.110 -3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.815 2.713 -2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.878 3.486 -4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.586 -0.005 -5.244 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.823 3.523 -6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 24 12.530 0.034 -7.535 1.00 0.00 H new ATOM 0 HH TYR A 24 13.900 1.055 -8.972 1.00 0.00 H new ATOM 423 N LEU A 25 13.936 3.224 -1.307 1.00 0.00 N ATOM 424 CA LEU A 25 14.987 4.247 -1.005 1.00 0.00 C ATOM 425 C LEU A 25 15.881 3.848 0.177 1.00 0.00 C ATOM 426 O LEU A 25 17.050 4.185 0.154 1.00 0.00 O ATOM 427 CB LEU A 25 14.230 5.542 -0.699 1.00 0.00 C ATOM 428 CG LEU A 25 14.092 6.393 -1.968 1.00 0.00 C ATOM 429 CD1 LEU A 25 12.786 6.043 -2.686 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.077 7.880 -1.599 1.00 0.00 C ATOM 0 H LEU A 25 12.997 3.475 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 25 15.664 4.354 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.243 5.308 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.758 6.107 0.070 1.00 0.00 H new ATOM 0 HG LEU A 25 14.938 6.188 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.692 6.650 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.792 4.988 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.943 6.242 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.979 8.479 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.235 8.082 -0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.007 8.139 -1.092 1.00 0.00 H new ATOM 442 N ALA A 26 15.346 3.165 1.170 1.00 0.00 N ATOM 443 CA ALA A 26 16.121 2.722 2.382 1.00 0.00 C ATOM 444 C ALA A 26 17.559 2.321 2.026 1.00 0.00 C ATOM 445 O ALA A 26 18.505 2.800 2.622 1.00 0.00 O ATOM 446 CB ALA A 26 15.350 1.538 2.978 1.00 0.00 C ATOM 0 H ALA A 26 14.365 2.887 1.189 1.00 0.00 H new ATOM 0 HA ALA A 26 16.210 3.539 3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 26 15.870 1.175 3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.345 1.859 3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.286 0.737 2.241 1.00 0.00 H new ATOM 452 N GLY A 27 17.703 1.460 1.053 1.00 0.00 N ATOM 453 CA GLY A 27 19.048 0.996 0.597 1.00 0.00 C ATOM 454 C GLY A 27 18.862 0.312 -0.758 1.00 0.00 C ATOM 455 O GLY A 27 19.385 -0.767 -0.968 1.00 0.00 O ATOM 0 H GLY A 27 16.923 1.048 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 27 19.735 1.838 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 27 19.481 0.304 1.320 1.00 0.00 H new ATOM 459 N LEU A 28 18.112 0.935 -1.650 1.00 0.00 N ATOM 460 CA LEU A 28 17.838 0.362 -3.005 1.00 0.00 C ATOM 461 C LEU A 28 17.194 -1.027 -2.844 1.00 0.00 C ATOM 462 O LEU A 28 17.406 -1.913 -3.654 1.00 0.00 O ATOM 463 CB LEU A 28 19.182 0.304 -3.743 1.00 0.00 C ATOM 464 CG LEU A 28 18.945 0.409 -5.254 1.00 0.00 C ATOM 465 CD1 LEU A 28 18.783 1.875 -5.662 1.00 0.00 C ATOM 466 CD2 LEU A 28 20.135 -0.198 -6.001 1.00 0.00 C ATOM 0 H LEU A 28 17.671 1.839 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 28 17.140 0.969 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 28 19.827 1.117 -3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 28 19.696 -0.628 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 28 18.035 -0.134 -5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.615 1.937 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.931 2.307 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 19.687 2.427 -5.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.967 -0.123 -7.075 1.00 0.00 H new ATOM 0 HD22 LEU A 28 21.044 0.343 -5.738 1.00 0.00 H new ATOM 0 HD23 LEU A 28 20.243 -1.246 -5.723 1.00 0.00 H new ATOM 478 N SER A 29 16.411 -1.215 -1.800 1.00 0.00 N ATOM 479 CA SER A 29 15.750 -2.534 -1.565 1.00 0.00 C ATOM 480 C SER A 29 14.469 -2.619 -2.397 1.00 0.00 C ATOM 481 O SER A 29 13.409 -2.166 -1.997 1.00 0.00 O ATOM 482 CB SER A 29 15.459 -2.641 -0.063 1.00 0.00 C ATOM 483 OG SER A 29 16.578 -2.171 0.683 1.00 0.00 O ATOM 0 H SER A 29 16.204 -0.503 -1.100 1.00 0.00 H new ATOM 0 HA SER A 29 16.389 -3.363 -1.869 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.573 -2.057 0.187 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.244 -3.676 0.202 1.00 0.00 H new ATOM 0 HG SER A 29 16.385 -2.240 1.641 1.00 0.00 H new ATOM 489 N THR A 30 14.592 -3.206 -3.560 1.00 0.00 N ATOM 490 CA THR A 30 13.432 -3.366 -4.488 1.00 0.00 C ATOM 491 C THR A 30 12.760 -4.728 -4.248 1.00 0.00 C ATOM 492 O THR A 30 11.570 -4.741 -3.979 1.00 0.00 O ATOM 493 CB THR A 30 14.016 -3.250 -5.908 1.00 0.00 C ATOM 494 OG1 THR A 30 15.113 -4.142 -6.069 1.00 0.00 O ATOM 495 CG2 THR A 30 14.510 -1.826 -6.174 1.00 0.00 C ATOM 496 OXT THR A 30 13.442 -5.739 -4.330 1.00 0.00 O ATOM 0 H THR A 30 15.469 -3.590 -3.913 1.00 0.00 H new ATOM 0 HA THR A 30 12.661 -2.611 -4.332 1.00 0.00 H new ATOM 0 HB THR A 30 13.224 -3.503 -6.613 1.00 0.00 H new ATOM 0 HG1 THR A 30 14.918 -4.987 -5.612 1.00 0.00 H new ATOM 0 HG21 THR A 30 14.919 -1.765 -7.183 1.00 0.00 H new ATOM 0 HG22 THR A 30 13.678 -1.128 -6.077 1.00 0.00 H new ATOM 0 HG23 THR A 30 15.285 -1.569 -5.452 1.00 0.00 H new TER 504 THR A 30