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 Set 1.1: A 2 THR OG1 : rot 94:sc= 0.728 USER MOD Set 1.2: A 5 GLN : amide:sc= 0.563 X(o=1.3,f=1.1) USER MOD Single : A 1 GLN : amide:sc= -0.127 K(o=-0.13,f=-1.6!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= -0.0089 (180deg=-0.0089) USER MOD Single : A 3 ASN : 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+ -146:sc= -0.0916 (180deg=-0.662) USER MOD Single : A 14 HIS : no HD1:sc= -0.0429 K(o=-0.043,f=-0.56) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.7!) USER MOD Single : A 20 SER OG : rot 71:sc= 0.0582 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.0027) 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 -37:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 24.141 3.631 1.300 1.00 0.00 N ATOM 2 CA GLN A 1 23.439 4.155 0.084 1.00 0.00 C ATOM 3 C GLN A 1 22.381 3.176 -0.456 1.00 0.00 C ATOM 4 O GLN A 1 22.010 3.264 -1.613 1.00 0.00 O ATOM 5 CB GLN A 1 24.536 4.418 -0.960 1.00 0.00 C ATOM 6 CG GLN A 1 24.956 5.895 -0.943 1.00 0.00 C ATOM 7 CD GLN A 1 24.042 6.746 -1.836 1.00 0.00 C ATOM 8 OE1 GLN A 1 23.487 6.270 -2.806 1.00 0.00 O ATOM 9 NE2 GLN A 1 23.856 8.007 -1.554 1.00 0.00 N ATOM 0 H1 GLN A 1 24.842 4.328 1.623 1.00 0.00 H new ATOM 0 H2 GLN A 1 23.447 3.462 2.056 1.00 0.00 H new ATOM 0 H3 GLN A 1 24.622 2.739 1.066 1.00 0.00 H new ATOM 0 HA GLN A 1 22.887 5.063 0.328 1.00 0.00 H new ATOM 0 HB2 GLN A 1 25.400 3.786 -0.754 1.00 0.00 H new ATOM 0 HB3 GLN A 1 24.173 4.149 -1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 1 24.923 6.273 0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 1 25.987 5.986 -1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 1 24.315 8.421 -0.743 1.00 0.00 H new ATOM 0 HE22 GLN A 1 23.252 8.578 -2.145 1.00 0.00 H new ATOM 20 N THR A 2 21.884 2.260 0.344 1.00 0.00 N ATOM 21 CA THR A 2 20.851 1.302 -0.152 1.00 0.00 C ATOM 22 C THR A 2 19.451 1.854 0.112 1.00 0.00 C ATOM 23 O THR A 2 19.122 2.237 1.219 1.00 0.00 O ATOM 24 CB THR A 2 20.994 -0.031 0.589 1.00 0.00 C ATOM 25 OG1 THR A 2 21.514 0.165 1.900 1.00 0.00 O ATOM 26 CG2 THR A 2 21.896 -0.973 -0.208 1.00 0.00 C ATOM 0 H THR A 2 22.152 2.137 1.320 1.00 0.00 H new ATOM 0 HA THR A 2 20.993 1.158 -1.223 1.00 0.00 H new ATOM 0 HB THR A 2 20.006 -0.480 0.686 1.00 0.00 H new ATOM 0 HG1 THR A 2 20.774 0.233 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.994 -1.919 0.324 1.00 0.00 H new ATOM 0 HG22 THR A 2 21.458 -1.152 -1.190 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.880 -0.520 -0.327 1.00 0.00 H new ATOM 34 N ASN A 3 18.648 1.877 -0.915 1.00 0.00 N ATOM 35 CA ASN A 3 17.246 2.386 -0.799 1.00 0.00 C ATOM 36 C ASN A 3 16.213 1.271 -0.997 1.00 0.00 C ATOM 37 O ASN A 3 15.081 1.429 -0.581 1.00 0.00 O ATOM 38 CB ASN A 3 17.094 3.512 -1.826 1.00 0.00 C ATOM 39 CG ASN A 3 16.543 4.747 -1.108 1.00 0.00 C ATOM 40 OD1 ASN A 3 15.383 4.784 -0.754 1.00 0.00 O ATOM 41 ND2 ASN A 3 17.323 5.764 -0.867 1.00 0.00 N ATOM 0 H ASN A 3 18.906 1.559 -1.849 1.00 0.00 H new ATOM 0 HA ASN A 3 17.058 2.767 0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 3 18.056 3.738 -2.286 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.421 3.207 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.957 6.584 -0.384 1.00 0.00 H new ATOM 0 HD22 ASN A 3 18.299 5.739 -1.162 1.00 0.00 H new ATOM 48 N TRP A 4 16.582 0.167 -1.603 1.00 0.00 N ATOM 49 CA TRP A 4 15.632 -0.971 -1.820 1.00 0.00 C ATOM 50 C TRP A 4 15.135 -1.433 -0.439 1.00 0.00 C ATOM 51 O TRP A 4 13.967 -1.722 -0.278 1.00 0.00 O ATOM 52 CB TRP A 4 16.434 -2.026 -2.611 1.00 0.00 C ATOM 53 CG TRP A 4 16.873 -3.192 -1.776 1.00 0.00 C ATOM 54 CD1 TRP A 4 18.107 -3.350 -1.246 1.00 0.00 C ATOM 55 CD2 TRP A 4 16.098 -4.355 -1.368 1.00 0.00 C ATOM 56 NE1 TRP A 4 18.139 -4.537 -0.540 1.00 0.00 N ATOM 57 CE2 TRP A 4 16.926 -5.194 -0.584 1.00 0.00 C ATOM 58 CE3 TRP A 4 14.773 -4.756 -1.601 1.00 0.00 C ATOM 59 CZ2 TRP A 4 16.448 -6.395 -0.050 1.00 0.00 C ATOM 60 CZ3 TRP A 4 14.291 -5.958 -1.068 1.00 0.00 C ATOM 61 CH2 TRP A 4 15.124 -6.776 -0.295 1.00 0.00 C ATOM 0 H TRP A 4 17.522 0.004 -1.964 1.00 0.00 H new ATOM 0 HA TRP A 4 14.736 -0.729 -2.391 1.00 0.00 H new ATOM 0 HB2 TRP A 4 15.824 -2.390 -3.438 1.00 0.00 H new ATOM 0 HB3 TRP A 4 17.312 -1.551 -3.048 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.932 -2.662 -1.356 1.00 0.00 H new ATOM 0 HE1 TRP A 4 18.960 -4.886 -0.046 1.00 0.00 H new ATOM 0 HE3 TRP A 4 14.121 -4.133 -2.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 17.095 -7.022 0.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 13.270 -6.256 -1.254 1.00 0.00 H new ATOM 0 HH2 TRP A 4 14.744 -7.701 0.112 1.00 0.00 H new ATOM 72 N GLN A 5 16.026 -1.485 0.530 1.00 0.00 N ATOM 73 CA GLN A 5 15.668 -1.905 1.927 1.00 0.00 C ATOM 74 C GLN A 5 14.474 -1.068 2.415 1.00 0.00 C ATOM 75 O GLN A 5 13.498 -1.601 2.912 1.00 0.00 O ATOM 76 CB GLN A 5 16.890 -1.689 2.845 1.00 0.00 C ATOM 77 CG GLN A 5 17.730 -0.446 2.497 1.00 0.00 C ATOM 78 CD GLN A 5 18.247 0.242 3.765 1.00 0.00 C ATOM 79 OE1 GLN A 5 19.444 0.341 3.953 1.00 0.00 O ATOM 80 NE2 GLN A 5 17.409 0.724 4.646 1.00 0.00 N ATOM 0 H GLN A 5 17.010 -1.248 0.406 1.00 0.00 H new ATOM 0 HA GLN A 5 15.391 -2.959 1.947 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.545 -1.604 3.876 1.00 0.00 H new ATOM 0 HB3 GLN A 5 17.529 -2.571 2.794 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.572 -0.736 1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.127 0.254 1.919 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.404 0.643 4.492 1.00 0.00 H new ATOM 0 HE22 GLN A 5 17.760 1.181 5.487 1.00 0.00 H new ATOM 89 N LYS A 6 14.555 0.235 2.255 1.00 0.00 N ATOM 90 CA LYS A 6 13.445 1.142 2.681 1.00 0.00 C ATOM 91 C LYS A 6 12.270 0.982 1.703 1.00 0.00 C ATOM 92 O LYS A 6 11.129 0.975 2.124 1.00 0.00 O ATOM 93 CB LYS A 6 14.017 2.566 2.660 1.00 0.00 C ATOM 94 CG LYS A 6 14.316 3.007 4.097 1.00 0.00 C ATOM 95 CD LYS A 6 15.384 4.105 4.115 1.00 0.00 C ATOM 96 CE LYS A 6 15.721 4.462 5.569 1.00 0.00 C ATOM 97 NZ LYS A 6 16.349 5.816 5.547 1.00 0.00 N ATOM 0 H LYS A 6 15.356 0.711 1.841 1.00 0.00 H new ATOM 0 HA LYS A 6 13.071 0.910 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.927 2.597 2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.306 3.250 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.403 3.373 4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.656 2.152 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.280 3.765 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.024 4.987 3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.822 4.463 6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.401 3.727 6.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.595 6.100 6.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.210 5.790 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.680 6.503 5.144 1.00 0.00 H new ATOM 111 N LEU A 7 12.554 0.847 0.423 1.00 0.00 N ATOM 112 CA LEU A 7 11.491 0.676 -0.618 1.00 0.00 C ATOM 113 C LEU A 7 10.640 -0.570 -0.326 1.00 0.00 C ATOM 114 O LEU A 7 9.461 -0.540 -0.602 1.00 0.00 O ATOM 115 CB LEU A 7 12.222 0.550 -1.959 1.00 0.00 C ATOM 116 CG LEU A 7 11.227 0.595 -3.123 1.00 0.00 C ATOM 117 CD1 LEU A 7 10.723 2.026 -3.336 1.00 0.00 C ATOM 118 CD2 LEU A 7 11.923 0.107 -4.396 1.00 0.00 C ATOM 0 H LEU A 7 13.504 0.849 0.052 1.00 0.00 H new ATOM 0 HA LEU A 7 10.803 1.522 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.946 1.358 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.781 -0.385 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 7 10.377 -0.047 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.017 2.043 -4.166 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.227 2.376 -2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.566 2.679 -3.563 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.220 0.136 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.774 0.752 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.271 -0.916 -4.251 1.00 0.00 H new ATOM 130 N GLU A 8 11.198 -1.631 0.222 1.00 0.00 N ATOM 131 CA GLU A 8 10.393 -2.859 0.534 1.00 0.00 C ATOM 132 C GLU A 8 9.453 -2.512 1.698 1.00 0.00 C ATOM 133 O GLU A 8 8.270 -2.801 1.648 1.00 0.00 O ATOM 134 CB GLU A 8 11.384 -3.965 0.928 1.00 0.00 C ATOM 135 CG GLU A 8 11.064 -5.256 0.161 1.00 0.00 C ATOM 136 CD GLU A 8 9.982 -6.059 0.890 1.00 0.00 C ATOM 137 OE1 GLU A 8 8.819 -5.728 0.735 1.00 0.00 O ATOM 138 OE2 GLU A 8 10.333 -6.995 1.588 1.00 0.00 O ATOM 0 H GLU A 8 12.186 -1.697 0.468 1.00 0.00 H new ATOM 0 HA GLU A 8 9.796 -3.199 -0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.403 -3.646 0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.330 -4.147 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.728 -5.013 -0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.966 -5.859 0.060 1.00 0.00 H new ATOM 145 N VAL A 9 9.980 -1.876 2.725 1.00 0.00 N ATOM 146 CA VAL A 9 9.153 -1.464 3.910 1.00 0.00 C ATOM 147 C VAL A 9 8.097 -0.465 3.403 1.00 0.00 C ATOM 148 O VAL A 9 6.967 -0.458 3.860 1.00 0.00 O ATOM 149 CB VAL A 9 10.111 -0.808 4.919 1.00 0.00 C ATOM 150 CG1 VAL A 9 9.337 -0.320 6.148 1.00 0.00 C ATOM 151 CG2 VAL A 9 11.164 -1.817 5.387 1.00 0.00 C ATOM 0 H VAL A 9 10.966 -1.622 2.791 1.00 0.00 H new ATOM 0 HA VAL A 9 8.645 -2.299 4.392 1.00 0.00 H new ATOM 0 HB VAL A 9 10.594 0.034 4.423 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.028 0.142 6.853 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.589 0.411 5.840 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.842 -1.166 6.626 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.835 -1.338 6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.670 -2.663 5.865 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.738 -2.168 4.529 1.00 0.00 H new ATOM 161 N PHE A 10 8.473 0.360 2.450 1.00 0.00 N ATOM 162 CA PHE A 10 7.552 1.369 1.847 1.00 0.00 C ATOM 163 C PHE A 10 6.527 0.601 0.998 1.00 0.00 C ATOM 164 O PHE A 10 5.347 0.877 1.074 1.00 0.00 O ATOM 165 CB PHE A 10 8.434 2.262 0.955 1.00 0.00 C ATOM 166 CG PHE A 10 7.601 2.974 -0.090 1.00 0.00 C ATOM 167 CD1 PHE A 10 6.869 4.115 0.253 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.562 2.482 -1.402 1.00 0.00 C ATOM 169 CE1 PHE A 10 6.097 4.768 -0.715 1.00 0.00 C ATOM 170 CE2 PHE A 10 6.790 3.134 -2.369 1.00 0.00 C ATOM 171 CZ PHE A 10 6.058 4.277 -2.026 1.00 0.00 C ATOM 0 H PHE A 10 9.414 0.371 2.056 1.00 0.00 H new ATOM 0 HA PHE A 10 7.023 1.972 2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.956 2.995 1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.196 1.655 0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.899 4.492 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.127 1.600 -1.666 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.532 5.650 -0.451 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.759 2.756 -3.380 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.463 4.781 -2.773 1.00 0.00 H new ATOM 181 N TRP A 11 6.993 -0.339 0.205 1.00 0.00 N ATOM 182 CA TRP A 11 6.126 -1.169 -0.687 1.00 0.00 C ATOM 183 C TRP A 11 4.956 -1.781 0.081 1.00 0.00 C ATOM 184 O TRP A 11 3.828 -1.555 -0.293 1.00 0.00 O ATOM 185 CB TRP A 11 6.981 -2.306 -1.263 1.00 0.00 C ATOM 186 CG TRP A 11 6.779 -2.466 -2.738 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.709 -3.011 -3.551 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.644 -2.118 -3.593 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.230 -3.018 -4.846 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.963 -2.479 -4.925 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.388 -1.532 -3.358 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.069 -2.266 -5.978 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.488 -1.317 -4.409 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.826 -1.681 -5.717 1.00 0.00 C ATOM 0 H TRP A 11 7.984 -0.571 0.141 1.00 0.00 H new ATOM 0 HA TRP A 11 5.723 -0.532 -1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.033 -2.107 -1.060 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.730 -3.239 -0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.674 -3.382 -3.238 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.750 -3.378 -5.646 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.114 -1.244 -2.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.336 -2.551 -6.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.527 -0.867 -4.209 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.128 -1.510 -6.524 1.00 0.00 H new ATOM 205 N ALA A 12 5.205 -2.537 1.125 1.00 0.00 N ATOM 206 CA ALA A 12 4.076 -3.151 1.893 1.00 0.00 C ATOM 207 C ALA A 12 3.100 -2.068 2.372 1.00 0.00 C ATOM 208 O ALA A 12 1.905 -2.263 2.296 1.00 0.00 O ATOM 209 CB ALA A 12 4.685 -3.910 3.076 1.00 0.00 C ATOM 0 H ALA A 12 6.137 -2.754 1.477 1.00 0.00 H new ATOM 0 HA ALA A 12 3.507 -3.835 1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.889 -4.372 3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.358 -4.683 2.705 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.241 -3.216 3.706 1.00 0.00 H new ATOM 215 N LYS A 13 3.591 -0.944 2.844 1.00 0.00 N ATOM 216 CA LYS A 13 2.690 0.159 3.313 1.00 0.00 C ATOM 217 C LYS A 13 1.953 0.746 2.099 1.00 0.00 C ATOM 218 O LYS A 13 0.772 1.024 2.174 1.00 0.00 O ATOM 219 CB LYS A 13 3.604 1.202 3.967 1.00 0.00 C ATOM 220 CG LYS A 13 2.855 1.931 5.089 1.00 0.00 C ATOM 221 CD LYS A 13 3.847 2.625 6.029 1.00 0.00 C ATOM 222 CE LYS A 13 4.520 1.597 6.951 1.00 0.00 C ATOM 223 NZ LYS A 13 5.931 1.459 6.480 1.00 0.00 N ATOM 0 H LYS A 13 4.588 -0.743 2.925 1.00 0.00 H new ATOM 0 HA LYS A 13 1.937 -0.184 4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.493 0.716 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.943 1.919 3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.173 2.666 4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.247 1.221 5.650 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.604 3.150 5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.328 3.374 6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.489 1.929 7.989 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.002 0.639 6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.249 0.478 6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.985 1.702 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.543 2.101 7.024 1.00 0.00 H new ATOM 237 N HIS A 14 2.649 0.918 0.997 1.00 0.00 N ATOM 238 CA HIS A 14 2.042 1.472 -0.254 1.00 0.00 C ATOM 239 C HIS A 14 1.025 0.464 -0.808 1.00 0.00 C ATOM 240 O HIS A 14 -0.107 0.818 -1.077 1.00 0.00 O ATOM 241 CB HIS A 14 3.215 1.666 -1.225 1.00 0.00 C ATOM 242 CG HIS A 14 2.765 2.430 -2.438 1.00 0.00 C ATOM 243 ND1 HIS A 14 2.892 3.804 -2.524 1.00 0.00 N ATOM 244 CD2 HIS A 14 2.191 2.031 -3.620 1.00 0.00 C ATOM 245 CE1 HIS A 14 2.407 4.185 -3.718 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.966 3.143 -4.428 1.00 0.00 N ATOM 0 H HIS A 14 3.640 0.690 0.914 1.00 0.00 H new ATOM 0 HA HIS A 14 1.513 2.411 -0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 14 4.023 2.202 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 14 3.613 0.696 -1.524 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.951 1.011 -3.883 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.377 5.208 -4.062 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.553 3.158 -5.361 1.00 0.00 H new ATOM 254 N MET A 15 1.430 -0.775 -0.971 1.00 0.00 N ATOM 255 CA MET A 15 0.530 -1.850 -1.499 1.00 0.00 C ATOM 256 C MET A 15 -0.641 -2.071 -0.532 1.00 0.00 C ATOM 257 O MET A 15 -1.762 -2.239 -0.974 1.00 0.00 O ATOM 258 CB MET A 15 1.392 -3.113 -1.652 1.00 0.00 C ATOM 259 CG MET A 15 1.255 -3.666 -3.073 1.00 0.00 C ATOM 260 SD MET A 15 0.193 -5.131 -3.084 1.00 0.00 S ATOM 261 CE MET A 15 0.459 -5.550 -4.824 1.00 0.00 C ATOM 0 H MET A 15 2.374 -1.093 -0.753 1.00 0.00 H new ATOM 0 HA MET A 15 0.096 -1.579 -2.461 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.436 -2.880 -1.442 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.082 -3.866 -0.928 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.837 -2.902 -3.728 1.00 0.00 H new ATOM 0 HG3 MET A 15 2.239 -3.920 -3.467 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.110 -6.445 -5.074 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.128 -4.723 -5.452 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.519 -5.735 -4.996 1.00 0.00 H new ATOM 271 N TRP A 16 -0.402 -2.061 0.762 1.00 0.00 N ATOM 272 CA TRP A 16 -1.519 -2.258 1.738 1.00 0.00 C ATOM 273 C TRP A 16 -2.482 -1.070 1.609 1.00 0.00 C ATOM 274 O TRP A 16 -3.682 -1.252 1.699 1.00 0.00 O ATOM 275 CB TRP A 16 -0.913 -2.342 3.143 1.00 0.00 C ATOM 276 CG TRP A 16 -1.932 -2.906 4.081 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.306 -2.346 5.251 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.713 -4.129 3.944 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.267 -3.143 5.844 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.553 -4.255 5.077 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.771 -5.126 2.957 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.422 -5.340 5.220 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -3.640 -6.215 3.097 1.00 0.00 C ATOM 284 CH2 TRP A 16 -4.464 -6.323 4.225 1.00 0.00 C ATOM 0 H TRP A 16 0.518 -1.925 1.181 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.074 -3.176 1.543 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.023 -2.971 3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.600 -1.353 3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.917 -1.424 5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.711 -2.935 6.739 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.141 -5.052 2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.056 -5.419 6.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.675 -6.976 2.331 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.132 -7.166 4.327 1.00 0.00 H new ATOM 295 N ASN A 17 -1.962 0.120 1.387 1.00 0.00 N ATOM 296 CA ASN A 17 -2.824 1.333 1.227 1.00 0.00 C ATOM 297 C ASN A 17 -3.688 1.130 -0.025 1.00 0.00 C ATOM 298 O ASN A 17 -4.870 1.416 -0.006 1.00 0.00 O ATOM 299 CB ASN A 17 -1.879 2.528 1.052 1.00 0.00 C ATOM 300 CG ASN A 17 -2.633 3.839 1.285 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.577 3.890 2.048 1.00 0.00 O ATOM 302 ND2 ASN A 17 -2.262 4.922 0.659 1.00 0.00 N ATOM 0 H ASN A 17 -0.961 0.300 1.310 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.478 1.503 2.082 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.048 2.449 1.753 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.452 2.519 0.049 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.763 5.797 0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.471 4.894 0.016 1.00 0.00 H new ATOM 309 N PHE A 18 -3.099 0.626 -1.091 1.00 0.00 N ATOM 310 CA PHE A 18 -3.840 0.361 -2.369 1.00 0.00 C ATOM 311 C PHE A 18 -5.025 -0.572 -2.046 1.00 0.00 C ATOM 312 O PHE A 18 -6.107 -0.422 -2.584 1.00 0.00 O ATOM 313 CB PHE A 18 -2.794 -0.305 -3.279 1.00 0.00 C ATOM 314 CG PHE A 18 -3.417 -0.922 -4.512 1.00 0.00 C ATOM 315 CD1 PHE A 18 -3.788 -0.114 -5.591 1.00 0.00 C ATOM 316 CD2 PHE A 18 -3.621 -2.307 -4.573 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.363 -0.688 -6.731 1.00 0.00 C ATOM 318 CE2 PHE A 18 -4.194 -2.881 -5.712 1.00 0.00 C ATOM 319 CZ PHE A 18 -4.566 -2.071 -6.792 1.00 0.00 C ATOM 0 H PHE A 18 -2.109 0.382 -1.126 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.256 1.246 -2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.053 0.436 -3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.265 -1.075 -2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.631 0.954 -5.545 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.335 -2.932 -3.740 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.650 -0.063 -7.564 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.350 -3.949 -5.759 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.009 -2.514 -7.672 1.00 0.00 H new ATOM 329 N ILE A 19 -4.801 -1.515 -1.156 1.00 0.00 N ATOM 330 CA ILE A 19 -5.854 -2.488 -0.725 1.00 0.00 C ATOM 331 C ILE A 19 -6.910 -1.730 0.098 1.00 0.00 C ATOM 332 O ILE A 19 -8.091 -1.945 -0.102 1.00 0.00 O ATOM 333 CB ILE A 19 -5.094 -3.569 0.074 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.802 -4.765 -0.841 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.865 -4.058 1.308 1.00 0.00 C ATOM 336 CD1 ILE A 19 -3.291 -4.920 -1.029 1.00 0.00 C ATOM 0 H ILE A 19 -3.900 -1.651 -0.698 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.398 -2.961 -1.542 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.171 -3.112 0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.219 -5.675 -0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.285 -4.621 -1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.278 -4.816 1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.048 -3.219 1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.817 -4.487 0.996 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.091 -5.771 -1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.886 -4.015 -1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.819 -5.085 -0.060 1.00 0.00 H new ATOM 348 N SER A 20 -6.499 -0.860 0.999 1.00 0.00 N ATOM 349 CA SER A 20 -7.467 -0.077 1.838 1.00 0.00 C ATOM 350 C SER A 20 -8.410 0.743 0.944 1.00 0.00 C ATOM 351 O SER A 20 -9.588 0.844 1.234 1.00 0.00 O ATOM 352 CB SER A 20 -6.634 0.855 2.725 1.00 0.00 C ATOM 353 OG SER A 20 -5.874 0.091 3.656 1.00 0.00 O ATOM 0 H SER A 20 -5.517 -0.658 1.189 1.00 0.00 H new ATOM 0 HA SER A 20 -8.084 -0.743 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.968 1.459 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.289 1.545 3.257 1.00 0.00 H new ATOM 0 HG SER A 20 -5.157 -0.381 3.183 1.00 0.00 H new ATOM 359 N GLY A 21 -7.903 1.310 -0.129 1.00 0.00 N ATOM 360 CA GLY A 21 -8.744 2.119 -1.063 1.00 0.00 C ATOM 361 C GLY A 21 -9.765 1.194 -1.735 1.00 0.00 C ATOM 362 O GLY A 21 -10.943 1.503 -1.761 1.00 0.00 O ATOM 0 H GLY A 21 -6.922 1.242 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.255 2.913 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.118 2.599 -1.815 1.00 0.00 H new ATOM 366 N ILE A 22 -9.321 0.071 -2.261 1.00 0.00 N ATOM 367 CA ILE A 22 -10.250 -0.899 -2.932 1.00 0.00 C ATOM 368 C ILE A 22 -11.259 -1.428 -1.899 1.00 0.00 C ATOM 369 O ILE A 22 -12.435 -1.519 -2.198 1.00 0.00 O ATOM 370 CB ILE A 22 -9.379 -2.027 -3.517 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.568 -1.486 -4.703 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.254 -3.191 -4.006 1.00 0.00 C ATOM 373 CD1 ILE A 22 -7.435 -2.453 -5.060 1.00 0.00 C ATOM 0 H ILE A 22 -8.342 -0.216 -2.253 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.823 -0.432 -3.733 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.711 -2.387 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.221 -1.346 -5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.155 -0.508 -4.454 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.619 -3.977 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.830 -3.589 -3.171 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.934 -2.835 -4.779 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.869 -2.055 -5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.773 -2.571 -4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.855 -3.422 -5.330 1.00 0.00 H new ATOM 385 N GLN A 23 -10.814 -1.759 -0.706 1.00 0.00 N ATOM 386 CA GLN A 23 -11.729 -2.274 0.368 1.00 0.00 C ATOM 387 C GLN A 23 -12.856 -1.268 0.656 1.00 0.00 C ATOM 388 O GLN A 23 -13.971 -1.654 0.952 1.00 0.00 O ATOM 389 CB GLN A 23 -10.858 -2.495 1.615 1.00 0.00 C ATOM 390 CG GLN A 23 -11.206 -3.821 2.303 1.00 0.00 C ATOM 391 CD GLN A 23 -10.354 -4.958 1.727 1.00 0.00 C ATOM 392 OE1 GLN A 23 -9.208 -5.121 2.096 1.00 0.00 O ATOM 393 NE2 GLN A 23 -10.857 -5.764 0.834 1.00 0.00 N ATOM 0 H GLN A 23 -9.835 -1.692 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.211 -3.202 0.060 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.805 -2.494 1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.001 -1.671 2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.036 -3.737 3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.264 -4.044 2.165 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.818 -5.637 0.516 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.290 -6.521 0.453 1.00 0.00 H new ATOM 402 N TYR A 24 -12.555 0.003 0.563 1.00 0.00 N ATOM 403 CA TYR A 24 -13.559 1.086 0.814 1.00 0.00 C ATOM 404 C TYR A 24 -14.526 1.288 -0.371 1.00 0.00 C ATOM 405 O TYR A 24 -15.529 1.956 -0.212 1.00 0.00 O ATOM 406 CB TYR A 24 -12.729 2.350 1.084 1.00 0.00 C ATOM 407 CG TYR A 24 -13.650 3.498 1.424 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.216 3.591 2.701 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.942 4.461 0.451 1.00 0.00 C ATOM 410 CE1 TYR A 24 -15.074 4.652 3.004 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.801 5.520 0.754 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.365 5.613 2.030 1.00 0.00 C ATOM 413 OH TYR A 24 -16.214 6.656 2.326 1.00 0.00 O ATOM 0 H TYR A 24 -11.627 0.346 0.316 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.205 0.831 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.034 2.173 1.905 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.130 2.598 0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.991 2.846 3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.504 4.385 -0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.512 4.730 3.988 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.029 6.264 0.005 1.00 0.00 H new ATOM 0 HH TYR A 24 -16.309 7.234 1.540 1.00 0.00 H new ATOM 423 N LEU A 25 -14.261 0.742 -1.537 1.00 0.00 N ATOM 424 CA LEU A 25 -15.192 0.931 -2.695 1.00 0.00 C ATOM 425 C LEU A 25 -15.722 -0.411 -3.208 1.00 0.00 C ATOM 426 O LEU A 25 -16.923 -0.558 -3.345 1.00 0.00 O ATOM 427 CB LEU A 25 -14.389 1.673 -3.767 1.00 0.00 C ATOM 428 CG LEU A 25 -14.443 3.181 -3.497 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.073 3.672 -3.027 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.837 3.919 -4.779 1.00 0.00 C ATOM 0 H LEU A 25 -13.438 0.173 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.074 1.502 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.355 1.329 -3.764 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -14.794 1.455 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.183 3.379 -2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.117 4.744 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.795 3.152 -2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.330 3.471 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.875 4.991 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.100 3.717 -5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.817 3.575 -5.110 1.00 0.00 H new ATOM 442 N ALA A 26 -14.865 -1.369 -3.480 1.00 0.00 N ATOM 443 CA ALA A 26 -15.330 -2.706 -3.977 1.00 0.00 C ATOM 444 C ALA A 26 -16.311 -3.349 -2.982 1.00 0.00 C ATOM 445 O ALA A 26 -17.183 -4.090 -3.395 1.00 0.00 O ATOM 446 CB ALA A 26 -14.080 -3.575 -4.140 1.00 0.00 C ATOM 0 H ALA A 26 -13.854 -1.281 -3.378 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.861 -2.603 -4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.368 -4.562 -4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.404 -3.109 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.577 -3.673 -3.178 1.00 0.00 H new ATOM 452 N GLY A 27 -16.183 -3.074 -1.702 1.00 0.00 N ATOM 453 CA GLY A 27 -17.102 -3.655 -0.676 1.00 0.00 C ATOM 454 C GLY A 27 -18.020 -2.586 -0.060 1.00 0.00 C ATOM 455 O GLY A 27 -18.702 -2.882 0.903 1.00 0.00 O ATOM 0 H GLY A 27 -15.464 -2.458 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.710 -4.436 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.515 -4.128 0.112 1.00 0.00 H new ATOM 459 N LEU A 28 -18.062 -1.375 -0.576 1.00 0.00 N ATOM 460 CA LEU A 28 -18.947 -0.311 -0.003 1.00 0.00 C ATOM 461 C LEU A 28 -19.882 0.238 -1.095 1.00 0.00 C ATOM 462 O LEU A 28 -20.184 1.417 -1.131 1.00 0.00 O ATOM 463 CB LEU A 28 -17.980 0.759 0.521 1.00 0.00 C ATOM 464 CG LEU A 28 -18.359 1.199 1.939 1.00 0.00 C ATOM 465 CD1 LEU A 28 -17.087 1.525 2.726 1.00 0.00 C ATOM 466 CD2 LEU A 28 -19.245 2.449 1.883 1.00 0.00 C ATOM 0 H LEU A 28 -17.511 -1.078 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 28 -19.597 -0.675 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -16.963 0.367 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -17.991 1.621 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.904 0.391 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -17.354 1.838 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.453 0.639 2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.547 2.330 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -19.509 2.754 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -18.704 3.257 1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -20.153 2.226 1.323 1.00 0.00 H new ATOM 478 N SER A 29 -20.340 -0.616 -1.982 1.00 0.00 N ATOM 479 CA SER A 29 -21.256 -0.201 -3.090 1.00 0.00 C ATOM 480 C SER A 29 -21.965 -1.438 -3.659 1.00 0.00 C ATOM 481 O SER A 29 -23.178 -1.516 -3.620 1.00 0.00 O ATOM 482 CB SER A 29 -20.355 0.473 -4.135 1.00 0.00 C ATOM 483 OG SER A 29 -21.065 0.648 -5.359 1.00 0.00 O ATOM 0 H SER A 29 -20.109 -1.610 -1.982 1.00 0.00 H new ATOM 0 HA SER A 29 -22.038 0.483 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 29 -20.014 1.439 -3.763 1.00 0.00 H new ATOM 0 HB3 SER A 29 -19.466 -0.135 -4.305 1.00 0.00 H new ATOM 0 HG SER A 29 -20.481 1.080 -6.017 1.00 0.00 H new ATOM 489 N THR A 30 -21.216 -2.384 -4.176 1.00 0.00 N ATOM 490 CA THR A 30 -21.811 -3.629 -4.757 1.00 0.00 C ATOM 491 C THR A 30 -21.108 -4.901 -4.239 1.00 0.00 C ATOM 492 O THR A 30 -21.450 -5.974 -4.713 1.00 0.00 O ATOM 493 CB THR A 30 -21.680 -3.433 -6.279 1.00 0.00 C ATOM 494 OG1 THR A 30 -22.506 -4.370 -6.958 1.00 0.00 O ATOM 495 CG2 THR A 30 -20.231 -3.587 -6.762 1.00 0.00 C ATOM 496 OXT THR A 30 -20.243 -4.798 -3.381 1.00 0.00 O ATOM 0 H THR A 30 -20.198 -2.344 -4.220 1.00 0.00 H new ATOM 0 HA THR A 30 -22.850 -3.778 -4.464 1.00 0.00 H new ATOM 0 HB THR A 30 -21.999 -2.415 -6.504 1.00 0.00 H new ATOM 0 HG1 THR A 30 -22.499 -5.223 -6.475 1.00 0.00 H new ATOM 0 HG21 THR A 30 -20.190 -3.440 -7.841 1.00 0.00 H new ATOM 0 HG22 THR A 30 -19.603 -2.844 -6.270 1.00 0.00 H new ATOM 0 HG23 THR A 30 -19.870 -4.586 -6.518 1.00 0.00 H new TER 504 THR A 30