USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 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= 0.152 K(o=0.15,f=-3.2!) USER MOD Single : A 1 GLN N :NH3+ 175:sc= 0.163 (180deg=0.157) USER MOD Single : A 2 THR OG1 : rot -131:sc= 0.0752 USER MOD Single : A 3 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.48) USER MOD Single : A 5 GLN : amide:sc= -0.0663 K(o=-0.066,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.00813) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -21:sc= -0.202 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -23.354 1.207 0.987 1.00 0.00 N ATOM 2 CA GLN A 1 -21.913 1.238 0.584 1.00 0.00 C ATOM 3 C GLN A 1 -21.682 0.485 -0.732 1.00 0.00 C ATOM 4 O GLN A 1 -22.457 -0.369 -1.122 1.00 0.00 O ATOM 5 CB GLN A 1 -21.118 0.590 1.728 1.00 0.00 C ATOM 6 CG GLN A 1 -20.317 1.656 2.488 1.00 0.00 C ATOM 7 CD GLN A 1 -21.138 2.199 3.661 1.00 0.00 C ATOM 8 OE1 GLN A 1 -22.278 2.584 3.488 1.00 0.00 O ATOM 9 NE2 GLN A 1 -20.615 2.252 4.857 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.463 1.651 1.921 1.00 0.00 H new ATOM 0 H2 GLN A 1 -23.921 1.728 0.288 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.681 0.221 1.032 1.00 0.00 H new ATOM 0 HA GLN A 1 -21.589 2.264 0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -21.799 0.081 2.411 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -20.443 -0.166 1.328 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -19.384 1.227 2.855 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -20.050 2.470 1.814 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -19.659 1.931 5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -21.163 2.614 5.637 1.00 0.00 H new ATOM 20 N THR A 2 -20.605 0.824 -1.400 1.00 0.00 N ATOM 21 CA THR A 2 -20.229 0.193 -2.702 1.00 0.00 C ATOM 22 C THR A 2 -18.703 0.305 -2.873 1.00 0.00 C ATOM 23 O THR A 2 -17.967 -0.213 -2.052 1.00 0.00 O ATOM 24 CB THR A 2 -21.078 0.930 -3.764 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.653 0.574 -5.072 1.00 0.00 O ATOM 26 CG2 THR A 2 -21.017 2.459 -3.624 1.00 0.00 C ATOM 0 H THR A 2 -19.949 1.538 -1.083 1.00 0.00 H new ATOM 0 HA THR A 2 -20.438 -0.874 -2.782 1.00 0.00 H new ATOM 0 HB THR A 2 -22.109 0.619 -3.598 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.525 1.385 -5.606 1.00 0.00 H new ATOM 0 HG21 THR A 2 -21.632 2.920 -4.397 1.00 0.00 H new ATOM 0 HG22 THR A 2 -21.390 2.750 -2.642 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.985 2.794 -3.734 1.00 0.00 H new ATOM 34 N ASN A 3 -18.227 0.964 -3.902 1.00 0.00 N ATOM 35 CA ASN A 3 -16.750 1.133 -4.152 1.00 0.00 C ATOM 36 C ASN A 3 -16.008 1.795 -2.978 1.00 0.00 C ATOM 37 O ASN A 3 -14.803 1.657 -2.866 1.00 0.00 O ATOM 38 CB ASN A 3 -16.581 1.954 -5.441 1.00 0.00 C ATOM 39 CG ASN A 3 -17.442 3.225 -5.425 1.00 0.00 C ATOM 40 OD1 ASN A 3 -17.185 4.146 -4.677 1.00 0.00 O ATOM 41 ND2 ASN A 3 -18.470 3.323 -6.225 1.00 0.00 N ATOM 0 H ASN A 3 -18.818 1.408 -4.605 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.301 0.145 -4.257 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -15.533 2.227 -5.563 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.853 1.341 -6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -19.045 4.166 -6.216 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -18.698 2.557 -6.859 1.00 0.00 H new ATOM 48 N TRP A 4 -16.715 2.493 -2.121 1.00 0.00 N ATOM 49 CA TRP A 4 -16.100 3.175 -0.936 1.00 0.00 C ATOM 50 C TRP A 4 -15.409 2.132 -0.053 1.00 0.00 C ATOM 51 O TRP A 4 -14.260 2.308 0.311 1.00 0.00 O ATOM 52 CB TRP A 4 -17.246 3.834 -0.163 1.00 0.00 C ATOM 53 CG TRP A 4 -17.842 4.961 -0.946 1.00 0.00 C ATOM 54 CD1 TRP A 4 -19.159 5.081 -1.228 1.00 0.00 C ATOM 55 CD2 TRP A 4 -17.186 6.115 -1.553 1.00 0.00 C ATOM 56 NE1 TRP A 4 -19.357 6.231 -1.966 1.00 0.00 N ATOM 57 CE2 TRP A 4 -18.173 6.904 -2.193 1.00 0.00 C ATOM 58 CE3 TRP A 4 -15.850 6.550 -1.610 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -17.842 8.084 -2.866 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -15.515 7.732 -2.284 1.00 0.00 C ATOM 61 CH2 TRP A 4 -16.506 8.498 -2.911 1.00 0.00 C ATOM 0 H TRP A 4 -17.724 2.622 -2.196 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.359 3.914 -1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -18.014 3.093 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.878 4.205 0.793 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -19.931 4.389 -0.925 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -20.267 6.545 -2.303 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.076 5.969 -1.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -18.611 8.671 -3.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -14.485 8.055 -2.320 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -16.239 9.407 -3.429 1.00 0.00 H new ATOM 72 N GLN A 5 -16.100 1.062 0.273 1.00 0.00 N ATOM 73 CA GLN A 5 -15.490 -0.014 1.123 1.00 0.00 C ATOM 74 C GLN A 5 -14.241 -0.537 0.395 1.00 0.00 C ATOM 75 O GLN A 5 -13.218 -0.772 1.014 1.00 0.00 O ATOM 76 CB GLN A 5 -16.536 -1.127 1.284 1.00 0.00 C ATOM 77 CG GLN A 5 -17.751 -0.624 2.076 1.00 0.00 C ATOM 78 CD GLN A 5 -17.560 -0.777 3.592 1.00 0.00 C ATOM 79 OE1 GLN A 5 -16.456 -0.860 4.094 1.00 0.00 O ATOM 80 NE2 GLN A 5 -18.613 -0.818 4.365 1.00 0.00 N ATOM 0 H GLN A 5 -17.063 0.888 -0.014 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.200 0.352 2.108 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.856 -1.476 0.302 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.090 -1.980 1.796 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.929 0.425 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -18.638 -1.176 1.766 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.546 -0.750 3.959 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.501 -0.918 5.374 1.00 0.00 H new ATOM 89 N LYS A 6 -14.319 -0.702 -0.911 1.00 0.00 N ATOM 90 CA LYS A 6 -13.143 -1.192 -1.694 1.00 0.00 C ATOM 91 C LYS A 6 -12.026 -0.137 -1.674 1.00 0.00 C ATOM 92 O LYS A 6 -10.871 -0.509 -1.689 1.00 0.00 O ATOM 93 CB LYS A 6 -13.626 -1.451 -3.127 1.00 0.00 C ATOM 94 CG LYS A 6 -12.675 -2.443 -3.807 1.00 0.00 C ATOM 95 CD LYS A 6 -13.210 -2.845 -5.186 1.00 0.00 C ATOM 96 CE LYS A 6 -14.333 -3.883 -5.048 1.00 0.00 C ATOM 97 NZ LYS A 6 -13.671 -5.216 -4.933 1.00 0.00 N ATOM 0 H LYS A 6 -15.154 -0.516 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.738 -2.108 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.640 -1.850 -3.115 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.658 -0.517 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.687 -1.995 -3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.559 -3.329 -3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.584 -1.964 -5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.401 -3.255 -5.791 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.945 -3.677 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.996 -3.853 -5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.395 -5.956 -4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.103 -5.396 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.053 -5.226 -4.097 1.00 0.00 H new ATOM 111 N LEU A 7 -12.344 1.144 -1.634 1.00 0.00 N ATOM 112 CA LEU A 7 -11.294 2.215 -1.606 1.00 0.00 C ATOM 113 C LEU A 7 -10.413 2.055 -0.358 1.00 0.00 C ATOM 114 O LEU A 7 -9.220 2.264 -0.446 1.00 0.00 O ATOM 115 CB LEU A 7 -12.030 3.563 -1.597 1.00 0.00 C ATOM 116 CG LEU A 7 -11.027 4.725 -1.624 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.446 5.767 -2.664 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.974 5.388 -0.245 1.00 0.00 C ATOM 0 H LEU A 7 -13.302 1.493 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.637 2.150 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.693 3.627 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.656 3.636 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.045 4.332 -1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.725 6.584 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.479 5.304 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.433 6.156 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.262 6.213 -0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.962 5.768 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.660 4.656 0.499 1.00 0.00 H new ATOM 130 N GLU A 8 -10.968 1.684 0.775 1.00 0.00 N ATOM 131 CA GLU A 8 -10.124 1.507 1.999 1.00 0.00 C ATOM 132 C GLU A 8 -9.274 0.244 1.811 1.00 0.00 C ATOM 133 O GLU A 8 -8.103 0.247 2.148 1.00 0.00 O ATOM 134 CB GLU A 8 -11.074 1.414 3.194 1.00 0.00 C ATOM 135 CG GLU A 8 -11.342 2.836 3.698 1.00 0.00 C ATOM 136 CD GLU A 8 -11.866 2.797 5.134 1.00 0.00 C ATOM 137 OE1 GLU A 8 -11.052 2.722 6.039 1.00 0.00 O ATOM 138 OE2 GLU A 8 -13.074 2.844 5.299 1.00 0.00 O ATOM 0 H GLU A 8 -11.963 1.498 0.903 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.440 2.338 2.171 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.007 0.931 2.903 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.634 0.806 3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.425 3.424 3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.068 3.328 3.051 1.00 0.00 H new ATOM 145 N VAL A 9 -9.840 -0.812 1.260 1.00 0.00 N ATOM 146 CA VAL A 9 -9.057 -2.071 1.022 1.00 0.00 C ATOM 147 C VAL A 9 -7.957 -1.691 0.014 1.00 0.00 C ATOM 148 O VAL A 9 -6.808 -2.057 0.175 1.00 0.00 O ATOM 149 CB VAL A 9 -10.016 -3.117 0.424 1.00 0.00 C ATOM 150 CG1 VAL A 9 -9.264 -4.423 0.143 1.00 0.00 C ATOM 151 CG2 VAL A 9 -11.159 -3.433 1.394 1.00 0.00 C ATOM 0 H VAL A 9 -10.815 -0.853 0.965 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.617 -2.487 1.928 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.420 -2.700 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.952 -5.155 -0.280 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.457 -4.233 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.848 -4.811 1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.821 -4.174 0.947 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.749 -3.827 2.324 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.721 -2.523 1.602 1.00 0.00 H new ATOM 161 N PHE A 10 -8.329 -0.942 -1.005 1.00 0.00 N ATOM 162 CA PHE A 10 -7.385 -0.466 -2.067 1.00 0.00 C ATOM 163 C PHE A 10 -6.288 0.378 -1.397 1.00 0.00 C ATOM 164 O PHE A 10 -5.118 0.197 -1.675 1.00 0.00 O ATOM 165 CB PHE A 10 -8.258 0.391 -3.007 1.00 0.00 C ATOM 166 CG PHE A 10 -7.450 1.403 -3.795 1.00 0.00 C ATOM 167 CD1 PHE A 10 -6.608 0.990 -4.835 1.00 0.00 C ATOM 168 CD2 PHE A 10 -7.550 2.764 -3.478 1.00 0.00 C ATOM 169 CE1 PHE A 10 -5.868 1.937 -5.555 1.00 0.00 C ATOM 170 CE2 PHE A 10 -6.810 3.710 -4.198 1.00 0.00 C ATOM 171 CZ PHE A 10 -5.969 3.296 -5.237 1.00 0.00 C ATOM 0 H PHE A 10 -9.290 -0.631 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.892 -1.270 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.789 -0.262 -3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.013 0.913 -2.419 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.529 -0.058 -5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.199 3.084 -2.677 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.219 1.618 -6.357 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.888 4.759 -3.952 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.398 4.025 -5.793 1.00 0.00 H new ATOM 181 N TRP A 11 -6.692 1.282 -0.531 1.00 0.00 N ATOM 182 CA TRP A 11 -5.758 2.189 0.208 1.00 0.00 C ATOM 183 C TRP A 11 -4.657 1.413 0.934 1.00 0.00 C ATOM 184 O TRP A 11 -3.495 1.701 0.726 1.00 0.00 O ATOM 185 CB TRP A 11 -6.598 2.961 1.236 1.00 0.00 C ATOM 186 CG TRP A 11 -6.267 4.415 1.180 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.424 5.192 0.088 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.732 5.276 2.226 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.022 6.477 0.390 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.587 6.582 1.696 1.00 0.00 C ATOM 191 CE3 TRP A 11 -5.363 5.056 3.564 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.091 7.633 2.474 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -4.866 6.108 4.345 1.00 0.00 C ATOM 194 CH2 TRP A 11 -4.730 7.392 3.804 1.00 0.00 C ATOM 0 H TRP A 11 -7.674 1.431 -0.299 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.266 2.855 -0.501 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.659 2.814 1.035 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.407 2.575 2.237 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.803 4.862 -0.868 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.044 7.254 -0.271 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.463 4.070 3.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.988 8.622 2.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.586 5.927 5.372 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.346 8.197 4.414 1.00 0.00 H new ATOM 205 N ALA A 12 -5.008 0.458 1.766 1.00 0.00 N ATOM 206 CA ALA A 12 -3.969 -0.327 2.505 1.00 0.00 C ATOM 207 C ALA A 12 -3.100 -1.133 1.532 1.00 0.00 C ATOM 208 O ALA A 12 -1.906 -1.216 1.733 1.00 0.00 O ATOM 209 CB ALA A 12 -4.688 -1.257 3.488 1.00 0.00 C ATOM 0 H ALA A 12 -5.972 0.189 1.964 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.306 0.349 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.952 -1.842 4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.278 -0.663 4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.346 -1.929 2.938 1.00 0.00 H new ATOM 215 N LYS A 13 -3.679 -1.708 0.500 1.00 0.00 N ATOM 216 CA LYS A 13 -2.890 -2.504 -0.495 1.00 0.00 C ATOM 217 C LYS A 13 -1.815 -1.593 -1.109 1.00 0.00 C ATOM 218 O LYS A 13 -0.653 -1.954 -1.168 1.00 0.00 O ATOM 219 CB LYS A 13 -3.906 -2.972 -1.547 1.00 0.00 C ATOM 220 CG LYS A 13 -3.268 -4.001 -2.486 1.00 0.00 C ATOM 221 CD LYS A 13 -3.285 -3.475 -3.925 1.00 0.00 C ATOM 222 CE LYS A 13 -3.099 -4.639 -4.906 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.452 -5.242 -5.110 1.00 0.00 N ATOM 0 H LYS A 13 -4.679 -1.657 0.304 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.379 -3.360 -0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.774 -3.409 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.263 -2.118 -2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.243 -4.203 -2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.810 -4.945 -2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.228 -2.966 -4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.491 -2.741 -4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.684 -4.288 -5.851 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.402 -5.376 -4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.349 -6.226 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.980 -5.222 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.970 -4.698 -5.829 1.00 0.00 H new ATOM 237 N HIS A 14 -2.215 -0.420 -1.546 1.00 0.00 N ATOM 238 CA HIS A 14 -1.264 0.564 -2.153 1.00 0.00 C ATOM 239 C HIS A 14 -0.285 1.043 -1.069 1.00 0.00 C ATOM 240 O HIS A 14 0.909 1.093 -1.297 1.00 0.00 O ATOM 241 CB HIS A 14 -2.133 1.722 -2.663 1.00 0.00 C ATOM 242 CG HIS A 14 -1.443 2.440 -3.791 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.074 2.686 -5.000 1.00 0.00 N ATOM 244 CD2 HIS A 14 -0.182 2.973 -3.909 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.201 3.338 -5.788 1.00 0.00 C ATOM 246 NE2 HIS A 14 -0.032 3.540 -5.173 1.00 0.00 N ATOM 0 H HIS A 14 -3.182 -0.099 -1.505 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.675 0.138 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.096 1.340 -3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.335 2.419 -1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.576 2.955 -3.140 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.418 3.659 -6.796 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.793 4.008 -5.548 1.00 0.00 H new ATOM 254 N MET A 15 -0.795 1.383 0.098 1.00 0.00 N ATOM 255 CA MET A 15 0.056 1.860 1.239 1.00 0.00 C ATOM 256 C MET A 15 1.083 0.784 1.615 1.00 0.00 C ATOM 257 O MET A 15 2.232 1.101 1.864 1.00 0.00 O ATOM 258 CB MET A 15 -0.896 2.131 2.412 1.00 0.00 C ATOM 259 CG MET A 15 -1.197 3.628 2.530 1.00 0.00 C ATOM 260 SD MET A 15 -0.723 4.205 4.180 1.00 0.00 S ATOM 261 CE MET A 15 -0.064 5.820 3.695 1.00 0.00 C ATOM 0 H MET A 15 -1.792 1.348 0.309 1.00 0.00 H new ATOM 0 HA MET A 15 0.609 2.760 0.973 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.825 1.578 2.268 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.451 1.770 3.339 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.650 4.182 1.767 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.258 3.812 2.358 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.289 6.350 4.580 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.765 5.681 3.001 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.848 6.403 3.212 1.00 0.00 H new ATOM 271 N TRP A 16 0.686 -0.469 1.650 1.00 0.00 N ATOM 272 CA TRP A 16 1.641 -1.565 1.998 1.00 0.00 C ATOM 273 C TRP A 16 2.654 -1.694 0.859 1.00 0.00 C ATOM 274 O TRP A 16 3.806 -1.977 1.119 1.00 0.00 O ATOM 275 CB TRP A 16 0.839 -2.858 2.193 1.00 0.00 C ATOM 276 CG TRP A 16 1.350 -3.585 3.398 1.00 0.00 C ATOM 277 CD1 TRP A 16 1.627 -4.905 3.448 1.00 0.00 C ATOM 278 CD2 TRP A 16 1.647 -3.058 4.724 1.00 0.00 C ATOM 279 NE1 TRP A 16 2.075 -5.226 4.718 1.00 0.00 N ATOM 280 CE2 TRP A 16 2.105 -4.119 5.542 1.00 0.00 C ATOM 281 CE3 TRP A 16 1.562 -1.775 5.283 1.00 0.00 C ATOM 282 CZ2 TRP A 16 2.466 -3.905 6.876 1.00 0.00 C ATOM 283 CZ3 TRP A 16 1.923 -1.556 6.619 1.00 0.00 C ATOM 284 CH2 TRP A 16 2.374 -2.617 7.415 1.00 0.00 C ATOM 0 H TRP A 16 -0.266 -0.778 1.451 1.00 0.00 H new ATOM 0 HA TRP A 16 2.183 -1.355 2.920 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.219 -2.627 2.316 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.927 -3.490 1.309 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.517 -5.600 2.628 1.00 0.00 H new ATOM 0 HE1 TRP A 16 2.349 -6.164 5.009 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.216 -0.949 4.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 2.813 -4.727 7.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.853 -0.563 7.038 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.651 -2.441 8.444 1.00 0.00 H new ATOM 295 N ASN A 17 2.244 -1.476 -0.374 1.00 0.00 N ATOM 296 CA ASN A 17 3.199 -1.570 -1.517 1.00 0.00 C ATOM 297 C ASN A 17 4.259 -0.468 -1.350 1.00 0.00 C ATOM 298 O ASN A 17 5.413 -0.665 -1.684 1.00 0.00 O ATOM 299 CB ASN A 17 2.387 -1.396 -2.804 1.00 0.00 C ATOM 300 CG ASN A 17 3.104 -2.102 -3.955 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.796 -3.233 -4.271 1.00 0.00 O ATOM 302 ND2 ASN A 17 4.055 -1.485 -4.600 1.00 0.00 N ATOM 0 H ASN A 17 1.286 -1.237 -0.632 1.00 0.00 H new ATOM 0 HA ASN A 17 3.716 -2.529 -1.554 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.387 -1.810 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.267 -0.337 -3.031 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.537 -1.953 -5.367 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.316 -0.535 -4.337 1.00 0.00 H new ATOM 309 N PHE A 18 3.873 0.675 -0.821 1.00 0.00 N ATOM 310 CA PHE A 18 4.828 1.805 -0.594 1.00 0.00 C ATOM 311 C PHE A 18 5.851 1.315 0.449 1.00 0.00 C ATOM 312 O PHE A 18 7.046 1.492 0.294 1.00 0.00 O ATOM 313 CB PHE A 18 3.963 2.953 -0.044 1.00 0.00 C ATOM 314 CG PHE A 18 4.811 4.140 0.351 1.00 0.00 C ATOM 315 CD1 PHE A 18 5.303 5.017 -0.623 1.00 0.00 C ATOM 316 CD2 PHE A 18 5.104 4.360 1.703 1.00 0.00 C ATOM 317 CE1 PHE A 18 6.086 6.113 -0.244 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.887 5.456 2.081 1.00 0.00 C ATOM 319 CZ PHE A 18 6.379 6.333 1.107 1.00 0.00 C ATOM 0 H PHE A 18 2.915 0.872 -0.532 1.00 0.00 H new ATOM 0 HA PHE A 18 5.368 2.134 -1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.237 3.257 -0.798 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.398 2.603 0.820 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.078 4.848 -1.666 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.725 3.683 2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.465 6.790 -0.995 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.112 5.625 3.124 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.984 7.179 1.398 1.00 0.00 H new ATOM 329 N ILE A 19 5.361 0.693 1.499 1.00 0.00 N ATOM 330 CA ILE A 19 6.234 0.155 2.589 1.00 0.00 C ATOM 331 C ILE A 19 7.056 -1.040 2.074 1.00 0.00 C ATOM 332 O ILE A 19 8.218 -1.146 2.424 1.00 0.00 O ATOM 333 CB ILE A 19 5.264 -0.186 3.738 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.024 1.092 4.552 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.804 -1.284 4.664 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.658 1.040 5.240 1.00 0.00 C ATOM 0 H ILE A 19 4.364 0.533 1.647 1.00 0.00 H new ATOM 0 HA ILE A 19 6.985 0.862 2.941 1.00 0.00 H new ATOM 0 HB ILE A 19 4.340 -0.566 3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.810 1.208 5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.075 1.962 3.898 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.080 -1.483 5.454 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.973 -2.195 4.089 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.744 -0.956 5.108 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.504 1.954 5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.875 0.947 4.487 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.621 0.181 5.910 1.00 0.00 H new ATOM 348 N SER A 20 6.499 -1.920 1.265 1.00 0.00 N ATOM 349 CA SER A 20 7.288 -3.086 0.750 1.00 0.00 C ATOM 350 C SER A 20 8.429 -2.601 -0.157 1.00 0.00 C ATOM 351 O SER A 20 9.508 -3.162 -0.107 1.00 0.00 O ATOM 352 CB SER A 20 6.318 -4.031 0.026 1.00 0.00 C ATOM 353 OG SER A 20 5.754 -3.411 -1.122 1.00 0.00 O ATOM 0 H SER A 20 5.533 -1.878 0.942 1.00 0.00 H new ATOM 0 HA SER A 20 7.761 -3.630 1.568 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.844 -4.939 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.522 -4.331 0.708 1.00 0.00 H new ATOM 0 HG SER A 20 5.822 -2.437 -1.035 1.00 0.00 H new ATOM 359 N GLY A 21 8.213 -1.578 -0.959 1.00 0.00 N ATOM 360 CA GLY A 21 9.283 -1.040 -1.860 1.00 0.00 C ATOM 361 C GLY A 21 10.426 -0.485 -0.998 1.00 0.00 C ATOM 362 O GLY A 21 11.580 -0.780 -1.250 1.00 0.00 O ATOM 0 H GLY A 21 7.322 -1.087 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.654 -1.827 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.878 -0.256 -2.500 1.00 0.00 H new ATOM 366 N ILE A 22 10.099 0.298 0.011 1.00 0.00 N ATOM 367 CA ILE A 22 11.129 0.886 0.929 1.00 0.00 C ATOM 368 C ILE A 22 11.853 -0.271 1.639 1.00 0.00 C ATOM 369 O ILE A 22 13.062 -0.241 1.761 1.00 0.00 O ATOM 370 CB ILE A 22 10.367 1.800 1.909 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.901 3.068 1.179 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.253 2.221 3.090 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.858 3.819 2.014 1.00 0.00 C ATOM 0 H ILE A 22 9.139 0.558 0.238 1.00 0.00 H new ATOM 0 HA ILE A 22 11.887 1.474 0.411 1.00 0.00 H new ATOM 0 HB ILE A 22 9.514 1.237 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.755 3.717 0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.477 2.802 0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.684 2.865 3.761 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.583 1.334 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.122 2.763 2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.540 4.714 1.480 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.996 3.174 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 22 9.295 4.103 2.971 1.00 0.00 H new ATOM 385 N GLN A 23 11.130 -1.275 2.089 1.00 0.00 N ATOM 386 CA GLN A 23 11.763 -2.446 2.781 1.00 0.00 C ATOM 387 C GLN A 23 12.689 -3.185 1.805 1.00 0.00 C ATOM 388 O GLN A 23 13.790 -3.572 2.154 1.00 0.00 O ATOM 389 CB GLN A 23 10.608 -3.344 3.244 1.00 0.00 C ATOM 390 CG GLN A 23 11.118 -4.409 4.222 1.00 0.00 C ATOM 391 CD GLN A 23 11.186 -3.832 5.639 1.00 0.00 C ATOM 392 OE1 GLN A 23 12.241 -3.437 6.092 1.00 0.00 O ATOM 393 NE2 GLN A 23 10.105 -3.762 6.366 1.00 0.00 N ATOM 0 H GLN A 23 10.115 -1.331 2.004 1.00 0.00 H new ATOM 0 HA GLN A 23 12.373 -2.140 3.631 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.839 -2.739 3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.145 -3.824 2.382 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.457 -5.276 4.205 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.105 -4.754 3.914 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.216 -4.092 5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.149 -3.377 7.310 1.00 0.00 H new ATOM 402 N TYR A 24 12.227 -3.361 0.592 1.00 0.00 N ATOM 403 CA TYR A 24 13.011 -4.055 -0.479 1.00 0.00 C ATOM 404 C TYR A 24 14.269 -3.229 -0.791 1.00 0.00 C ATOM 405 O TYR A 24 15.364 -3.759 -0.804 1.00 0.00 O ATOM 406 CB TYR A 24 12.065 -4.134 -1.688 1.00 0.00 C ATOM 407 CG TYR A 24 12.808 -4.522 -2.947 1.00 0.00 C ATOM 408 CD1 TYR A 24 13.208 -5.848 -3.144 1.00 0.00 C ATOM 409 CD2 TYR A 24 13.096 -3.552 -3.915 1.00 0.00 C ATOM 410 CE1 TYR A 24 13.895 -6.206 -4.307 1.00 0.00 C ATOM 411 CE2 TYR A 24 13.783 -3.909 -5.080 1.00 0.00 C ATOM 412 CZ TYR A 24 14.182 -5.237 -5.275 1.00 0.00 C ATOM 413 OH TYR A 24 14.860 -5.592 -6.422 1.00 0.00 O ATOM 0 H TYR A 24 11.307 -3.041 0.289 1.00 0.00 H new ATOM 0 HA TYR A 24 13.347 -5.051 -0.191 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.278 -4.862 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.578 -3.170 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.986 -6.595 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.788 -2.528 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.204 -7.230 -4.459 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.005 -3.162 -5.828 1.00 0.00 H new ATOM 0 HH TYR A 24 14.978 -4.802 -6.990 1.00 0.00 H new ATOM 423 N LEU A 25 14.104 -1.947 -1.032 1.00 0.00 N ATOM 424 CA LEU A 25 15.262 -1.050 -1.342 1.00 0.00 C ATOM 425 C LEU A 25 16.190 -0.908 -0.129 1.00 0.00 C ATOM 426 O LEU A 25 17.386 -0.797 -0.309 1.00 0.00 O ATOM 427 CB LEU A 25 14.683 0.311 -1.739 1.00 0.00 C ATOM 428 CG LEU A 25 14.832 0.512 -3.251 1.00 0.00 C ATOM 429 CD1 LEU A 25 13.453 0.641 -3.901 1.00 0.00 C ATOM 430 CD2 LEU A 25 15.649 1.777 -3.521 1.00 0.00 C ATOM 0 H LEU A 25 13.198 -1.479 -1.026 1.00 0.00 H new ATOM 0 HA LEU A 25 15.861 -1.469 -2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.632 0.367 -1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.200 1.107 -1.203 1.00 0.00 H new ATOM 0 HG LEU A 25 15.345 -0.350 -3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.569 0.784 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.877 -0.266 -3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.929 1.497 -3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.755 1.919 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.139 2.638 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.636 1.676 -3.070 1.00 0.00 H new ATOM 442 N ALA A 26 15.666 -0.913 1.078 1.00 0.00 N ATOM 443 CA ALA A 26 16.516 -0.786 2.308 1.00 0.00 C ATOM 444 C ALA A 26 17.592 -1.883 2.303 1.00 0.00 C ATOM 445 O ALA A 26 18.744 -1.609 2.578 1.00 0.00 O ATOM 446 CB ALA A 26 15.582 -0.949 3.512 1.00 0.00 C ATOM 0 H ALA A 26 14.667 -1.001 1.264 1.00 0.00 H new ATOM 0 HA ALA A 26 17.023 0.178 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.158 -0.864 4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.818 -0.171 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.104 -1.928 3.472 1.00 0.00 H new ATOM 452 N GLY A 27 17.219 -3.102 1.984 1.00 0.00 N ATOM 453 CA GLY A 27 18.196 -4.233 1.938 1.00 0.00 C ATOM 454 C GLY A 27 18.924 -4.255 0.582 1.00 0.00 C ATOM 455 O GLY A 27 20.003 -4.807 0.489 1.00 0.00 O ATOM 0 H GLY A 27 16.261 -3.362 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 27 18.921 -4.130 2.746 1.00 0.00 H new ATOM 0 HA3 GLY A 27 17.676 -5.178 2.095 1.00 0.00 H new ATOM 459 N LEU A 28 18.357 -3.670 -0.454 1.00 0.00 N ATOM 460 CA LEU A 28 18.996 -3.646 -1.807 1.00 0.00 C ATOM 461 C LEU A 28 19.224 -2.190 -2.252 1.00 0.00 C ATOM 462 O LEU A 28 18.752 -1.763 -3.291 1.00 0.00 O ATOM 463 CB LEU A 28 18.000 -4.381 -2.716 1.00 0.00 C ATOM 464 CG LEU A 28 18.714 -5.435 -3.567 1.00 0.00 C ATOM 465 CD1 LEU A 28 17.690 -6.459 -4.061 1.00 0.00 C ATOM 466 CD2 LEU A 28 19.381 -4.771 -4.777 1.00 0.00 C ATOM 0 H LEU A 28 17.454 -3.197 -0.411 1.00 0.00 H new ATOM 0 HA LEU A 28 19.976 -4.123 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 28 17.231 -4.858 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.496 -3.665 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 28 19.476 -5.927 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.192 -7.212 -4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.215 -6.940 -3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.933 -5.955 -4.662 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.886 -5.529 -5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 28 18.623 -4.275 -5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 28 20.109 -4.036 -4.433 1.00 0.00 H new ATOM 478 N SER A 29 19.947 -1.424 -1.470 1.00 0.00 N ATOM 479 CA SER A 29 20.222 0.007 -1.824 1.00 0.00 C ATOM 480 C SER A 29 21.636 0.176 -2.404 1.00 0.00 C ATOM 481 O SER A 29 22.343 -0.794 -2.615 1.00 0.00 O ATOM 482 CB SER A 29 20.051 0.805 -0.526 1.00 0.00 C ATOM 483 OG SER A 29 19.477 2.070 -0.838 1.00 0.00 O ATOM 0 H SER A 29 20.363 -1.732 -0.591 1.00 0.00 H new ATOM 0 HA SER A 29 19.539 0.361 -2.596 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.412 0.262 0.170 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.015 0.939 -0.035 1.00 0.00 H new ATOM 0 HG SER A 29 19.361 2.589 -0.015 1.00 0.00 H new ATOM 489 N THR A 30 22.043 1.398 -2.660 1.00 0.00 N ATOM 490 CA THR A 30 23.402 1.672 -3.226 1.00 0.00 C ATOM 491 C THR A 30 24.153 2.670 -2.332 1.00 0.00 C ATOM 492 O THR A 30 25.234 2.324 -1.886 1.00 0.00 O ATOM 493 CB THR A 30 23.174 2.244 -4.635 1.00 0.00 C ATOM 494 OG1 THR A 30 22.292 1.401 -5.370 1.00 0.00 O ATOM 495 CG2 THR A 30 24.508 2.350 -5.379 1.00 0.00 C ATOM 496 OXT THR A 30 23.646 3.759 -2.102 1.00 0.00 O ATOM 0 H THR A 30 21.479 2.232 -2.497 1.00 0.00 H new ATOM 0 HA THR A 30 24.012 0.770 -3.273 1.00 0.00 H new ATOM 0 HB THR A 30 22.730 3.235 -4.540 1.00 0.00 H new ATOM 0 HG1 THR A 30 22.152 1.775 -6.265 1.00 0.00 H new ATOM 0 HG21 THR A 30 24.337 2.756 -6.376 1.00 0.00 H new ATOM 0 HG22 THR A 30 25.180 3.009 -4.829 1.00 0.00 H new ATOM 0 HG23 THR A 30 24.958 1.361 -5.462 1.00 0.00 H new TER 504 THR A 30