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 66:sc= 0.538 USER MOD Set 1.2: A 5 GLN : amide:sc= -0.113 K(o=0.42,f=-1.3) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.18) 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=-0.00425 X(o=-0.0042,f=-0.0099) USER MOD Single : A 15 MET CE :methyl 152:sc= -0.165 (180deg=-0.55) USER MOD Single : A 17 ASN : amide:sc= -0.104 K(o=-0.1,f=-2!) USER MOD Single : A 20 SER OG : rot 75:sc= 0.0247 USER MOD Single : A 23 GLN : amide:sc= -0.0163 X(o=-0.016,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 41:sc= 0.0971 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 23.842 2.717 2.429 1.00 0.00 N ATOM 2 CA GLN A 1 23.539 1.563 1.524 1.00 0.00 C ATOM 3 C GLN A 1 22.517 0.621 2.173 1.00 0.00 C ATOM 4 O GLN A 1 22.767 -0.556 2.368 1.00 0.00 O ATOM 5 CB GLN A 1 24.879 0.864 1.255 1.00 0.00 C ATOM 6 CG GLN A 1 25.550 1.459 0.014 1.00 0.00 C ATOM 7 CD GLN A 1 26.923 0.810 -0.178 1.00 0.00 C ATOM 8 OE1 GLN A 1 27.926 1.365 0.222 1.00 0.00 O ATOM 9 NE2 GLN A 1 27.017 -0.348 -0.774 1.00 0.00 N ATOM 0 H1 GLN A 1 24.535 3.343 1.973 1.00 0.00 H new ATOM 0 H2 GLN A 1 22.968 3.248 2.619 1.00 0.00 H new ATOM 0 H3 GLN A 1 24.233 2.362 3.325 1.00 0.00 H new ATOM 0 HA GLN A 1 23.089 1.892 0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 1 25.534 0.974 2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 1 24.717 -0.204 1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 1 24.929 1.290 -0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 1 25.657 2.538 0.126 1.00 0.00 H new ATOM 0 HE21 GLN A 1 26.177 -0.818 -1.111 1.00 0.00 H new ATOM 0 HE22 GLN A 1 27.931 -0.783 -0.902 1.00 0.00 H new ATOM 20 N THR A 2 21.365 1.151 2.497 1.00 0.00 N ATOM 21 CA THR A 2 20.290 0.332 3.127 1.00 0.00 C ATOM 22 C THR A 2 19.093 0.245 2.188 1.00 0.00 C ATOM 23 O THR A 2 18.661 1.232 1.629 1.00 0.00 O ATOM 24 CB THR A 2 19.854 1.002 4.438 1.00 0.00 C ATOM 25 OG1 THR A 2 20.012 2.415 4.371 1.00 0.00 O ATOM 26 CG2 THR A 2 20.665 0.432 5.603 1.00 0.00 C ATOM 0 H THR A 2 21.122 2.131 2.349 1.00 0.00 H new ATOM 0 HA THR A 2 20.667 -0.671 3.327 1.00 0.00 H new ATOM 0 HB THR A 2 18.796 0.792 4.597 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.395 2.782 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 2 20.353 0.910 6.532 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.496 -0.642 5.673 1.00 0.00 H new ATOM 0 HG23 THR A 2 21.725 0.622 5.436 1.00 0.00 H new ATOM 34 N ASN A 3 18.567 -0.938 2.036 1.00 0.00 N ATOM 35 CA ASN A 3 17.380 -1.138 1.148 1.00 0.00 C ATOM 36 C ASN A 3 16.081 -0.821 1.900 1.00 0.00 C ATOM 37 O ASN A 3 15.036 -0.781 1.281 1.00 0.00 O ATOM 38 CB ASN A 3 17.402 -2.593 0.668 1.00 0.00 C ATOM 39 CG ASN A 3 18.007 -2.663 -0.736 1.00 0.00 C ATOM 40 OD1 ASN A 3 17.500 -2.054 -1.658 1.00 0.00 O ATOM 41 ND2 ASN A 3 19.077 -3.381 -0.946 1.00 0.00 N ATOM 0 H ASN A 3 18.909 -1.784 2.491 1.00 0.00 H new ATOM 0 HA ASN A 3 17.423 -0.463 0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 3 17.985 -3.205 1.357 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.390 -2.999 0.659 1.00 0.00 H new ATOM 0 HD21 ASN A 3 19.484 -3.429 -1.880 1.00 0.00 H new ATOM 0 HD22 ASN A 3 19.506 -3.894 -0.176 1.00 0.00 H new ATOM 48 N TRP A 4 16.133 -0.591 3.195 1.00 0.00 N ATOM 49 CA TRP A 4 14.908 -0.266 3.993 1.00 0.00 C ATOM 50 C TRP A 4 14.294 1.022 3.441 1.00 0.00 C ATOM 51 O TRP A 4 13.097 1.075 3.257 1.00 0.00 O ATOM 52 CB TRP A 4 15.359 -0.101 5.448 1.00 0.00 C ATOM 53 CG TRP A 4 15.164 -1.373 6.217 1.00 0.00 C ATOM 54 CD1 TRP A 4 14.913 -1.417 7.545 1.00 0.00 C ATOM 55 CD2 TRP A 4 15.194 -2.765 5.763 1.00 0.00 C ATOM 56 NE1 TRP A 4 14.789 -2.734 7.939 1.00 0.00 N ATOM 57 CE2 TRP A 4 14.953 -3.602 6.880 1.00 0.00 C ATOM 58 CE3 TRP A 4 15.402 -3.383 4.515 1.00 0.00 C ATOM 59 CZ2 TRP A 4 14.922 -4.994 6.760 1.00 0.00 C ATOM 60 CZ3 TRP A 4 15.372 -4.778 4.391 1.00 0.00 C ATOM 61 CH2 TRP A 4 15.133 -5.584 5.510 1.00 0.00 C ATOM 0 H TRP A 4 16.994 -0.616 3.741 1.00 0.00 H new ATOM 0 HA TRP A 4 14.150 -1.047 3.933 1.00 0.00 H new ATOM 0 HB2 TRP A 4 16.410 0.188 5.477 1.00 0.00 H new ATOM 0 HB3 TRP A 4 14.794 0.703 5.919 1.00 0.00 H new ATOM 0 HD1 TRP A 4 14.824 -0.558 8.194 1.00 0.00 H new ATOM 0 HE1 TRP A 4 14.599 -3.029 8.897 1.00 0.00 H new ATOM 0 HE3 TRP A 4 15.587 -2.774 3.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 14.736 -5.610 7.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 15.534 -5.234 3.426 1.00 0.00 H new ATOM 0 HH2 TRP A 4 15.112 -6.659 5.408 1.00 0.00 H new ATOM 72 N GLN A 5 15.093 2.029 3.169 1.00 0.00 N ATOM 73 CA GLN A 5 14.560 3.314 2.608 1.00 0.00 C ATOM 74 C GLN A 5 13.718 3.004 1.357 1.00 0.00 C ATOM 75 O GLN A 5 12.608 3.485 1.217 1.00 0.00 O ATOM 76 CB GLN A 5 15.769 4.205 2.271 1.00 0.00 C ATOM 77 CG GLN A 5 16.801 3.510 1.370 1.00 0.00 C ATOM 78 CD GLN A 5 18.209 4.074 1.593 1.00 0.00 C ATOM 79 OE1 GLN A 5 18.626 4.333 2.707 1.00 0.00 O ATOM 80 NE2 GLN A 5 18.981 4.272 0.561 1.00 0.00 N ATOM 0 H GLN A 5 16.103 2.015 3.314 1.00 0.00 H new ATOM 0 HA GLN A 5 13.917 3.832 3.320 1.00 0.00 H new ATOM 0 HB2 GLN A 5 15.418 5.111 1.778 1.00 0.00 H new ATOM 0 HB3 GLN A 5 16.254 4.513 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.800 2.439 1.573 1.00 0.00 H new ATOM 0 HG3 GLN A 5 16.518 3.637 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 5 18.643 4.059 -0.377 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.923 4.640 0.692 1.00 0.00 H new ATOM 89 N LYS A 6 14.246 2.189 0.469 1.00 0.00 N ATOM 90 CA LYS A 6 13.513 1.802 -0.779 1.00 0.00 C ATOM 91 C LYS A 6 12.349 0.866 -0.420 1.00 0.00 C ATOM 92 O LYS A 6 11.292 0.969 -1.013 1.00 0.00 O ATOM 93 CB LYS A 6 14.528 1.097 -1.687 1.00 0.00 C ATOM 94 CG LYS A 6 14.917 2.018 -2.849 1.00 0.00 C ATOM 95 CD LYS A 6 16.438 2.030 -3.029 1.00 0.00 C ATOM 96 CE LYS A 6 16.898 0.754 -3.749 1.00 0.00 C ATOM 97 NZ LYS A 6 17.299 1.162 -5.129 1.00 0.00 N ATOM 0 H LYS A 6 15.171 1.770 0.561 1.00 0.00 H new ATOM 0 HA LYS A 6 13.092 2.670 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.415 0.826 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 6 14.102 0.171 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 6 14.438 1.679 -3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.558 3.029 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.736 2.907 -3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.926 2.104 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.734 0.293 -3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.096 0.017 -3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.620 0.326 -5.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.485 1.588 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.072 1.856 -5.075 1.00 0.00 H new ATOM 111 N LEU A 7 12.540 -0.019 0.539 1.00 0.00 N ATOM 112 CA LEU A 7 11.475 -0.976 0.984 1.00 0.00 C ATOM 113 C LEU A 7 10.314 -0.185 1.606 1.00 0.00 C ATOM 114 O LEU A 7 9.178 -0.566 1.427 1.00 0.00 O ATOM 115 CB LEU A 7 12.138 -1.895 2.023 1.00 0.00 C ATOM 116 CG LEU A 7 11.165 -2.979 2.507 1.00 0.00 C ATOM 117 CD1 LEU A 7 11.811 -4.363 2.398 1.00 0.00 C ATOM 118 CD2 LEU A 7 10.788 -2.720 3.970 1.00 0.00 C ATOM 0 H LEU A 7 13.420 -0.117 1.045 1.00 0.00 H new ATOM 0 HA LEU A 7 11.069 -1.561 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.021 -2.363 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.478 -1.302 2.872 1.00 0.00 H new ATOM 0 HG LEU A 7 10.273 -2.947 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.109 -5.121 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.074 -4.561 1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.711 -4.394 3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.097 -3.492 4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.687 -2.741 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.312 -1.743 4.056 1.00 0.00 H new ATOM 130 N GLU A 8 10.589 0.891 2.311 1.00 0.00 N ATOM 131 CA GLU A 8 9.509 1.719 2.936 1.00 0.00 C ATOM 132 C GLU A 8 8.716 2.386 1.803 1.00 0.00 C ATOM 133 O GLU A 8 7.501 2.407 1.847 1.00 0.00 O ATOM 134 CB GLU A 8 10.197 2.757 3.833 1.00 0.00 C ATOM 135 CG GLU A 8 10.839 2.074 5.049 1.00 0.00 C ATOM 136 CD GLU A 8 9.809 1.833 6.156 1.00 0.00 C ATOM 137 OE1 GLU A 8 9.121 0.826 6.094 1.00 0.00 O ATOM 138 OE2 GLU A 8 9.730 2.661 7.046 1.00 0.00 O ATOM 0 H GLU A 8 11.534 1.234 2.481 1.00 0.00 H new ATOM 0 HA GLU A 8 8.819 1.129 3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.958 3.291 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.470 3.498 4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.280 1.124 4.746 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.650 2.694 5.432 1.00 0.00 H new ATOM 145 N VAL A 9 9.388 2.906 0.794 1.00 0.00 N ATOM 146 CA VAL A 9 8.682 3.556 -0.362 1.00 0.00 C ATOM 147 C VAL A 9 7.867 2.443 -1.044 1.00 0.00 C ATOM 148 O VAL A 9 6.707 2.627 -1.361 1.00 0.00 O ATOM 149 CB VAL A 9 9.766 4.124 -1.298 1.00 0.00 C ATOM 150 CG1 VAL A 9 9.128 4.780 -2.527 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.601 5.184 -0.571 1.00 0.00 C ATOM 0 H VAL A 9 10.406 2.906 0.724 1.00 0.00 H new ATOM 0 HA VAL A 9 8.017 4.369 -0.071 1.00 0.00 H new ATOM 0 HB VAL A 9 10.402 3.294 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.910 5.175 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.544 4.039 -3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.476 5.593 -2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.362 5.574 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.953 5.998 -0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.083 4.735 0.297 1.00 0.00 H new ATOM 161 N PHE A 10 8.489 1.296 -1.240 1.00 0.00 N ATOM 162 CA PHE A 10 7.824 0.112 -1.873 1.00 0.00 C ATOM 163 C PHE A 10 6.600 -0.243 -1.013 1.00 0.00 C ATOM 164 O PHE A 10 5.517 -0.448 -1.527 1.00 0.00 O ATOM 165 CB PHE A 10 8.879 -1.011 -1.836 1.00 0.00 C ATOM 166 CG PHE A 10 8.245 -2.385 -1.906 1.00 0.00 C ATOM 167 CD1 PHE A 10 7.651 -2.831 -3.093 1.00 0.00 C ATOM 168 CD2 PHE A 10 8.253 -3.212 -0.775 1.00 0.00 C ATOM 169 CE1 PHE A 10 7.066 -4.102 -3.149 1.00 0.00 C ATOM 170 CE2 PHE A 10 7.668 -4.482 -0.831 1.00 0.00 C ATOM 171 CZ PHE A 10 7.074 -4.927 -2.018 1.00 0.00 C ATOM 0 H PHE A 10 9.461 1.132 -0.977 1.00 0.00 H new ATOM 0 HA PHE A 10 7.486 0.284 -2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.570 -0.887 -2.670 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.465 -0.928 -0.921 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.644 -2.195 -3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.711 -2.869 0.141 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.609 -4.446 -4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.675 -5.119 0.041 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.622 -5.907 -2.061 1.00 0.00 H new ATOM 181 N TRP A 11 6.798 -0.305 0.286 1.00 0.00 N ATOM 182 CA TRP A 11 5.715 -0.633 1.262 1.00 0.00 C ATOM 183 C TRP A 11 4.553 0.348 1.104 1.00 0.00 C ATOM 184 O TRP A 11 3.426 -0.075 0.970 1.00 0.00 O ATOM 185 CB TRP A 11 6.300 -0.457 2.669 1.00 0.00 C ATOM 186 CG TRP A 11 5.929 -1.579 3.585 1.00 0.00 C ATOM 187 CD1 TRP A 11 6.697 -1.950 4.630 1.00 0.00 C ATOM 188 CD2 TRP A 11 4.766 -2.465 3.592 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.094 -3.008 5.279 1.00 0.00 N ATOM 190 CE2 TRP A 11 4.902 -3.363 4.680 1.00 0.00 C ATOM 191 CE3 TRP A 11 3.624 -2.586 2.781 1.00 0.00 C ATOM 192 CZ2 TRP A 11 3.939 -4.341 4.946 1.00 0.00 C ATOM 193 CZ3 TRP A 11 2.656 -3.564 3.044 1.00 0.00 C ATOM 194 CH2 TRP A 11 2.811 -4.440 4.124 1.00 0.00 C ATOM 0 H TRP A 11 7.704 -0.134 0.721 1.00 0.00 H new ATOM 0 HA TRP A 11 5.355 -1.648 1.095 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.386 -0.390 2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.948 0.484 3.091 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.633 -1.492 4.913 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.482 -3.471 6.101 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.491 -1.916 1.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.065 -5.015 5.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.785 -3.642 2.410 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.061 -5.191 4.323 1.00 0.00 H new ATOM 205 N ALA A 12 4.819 1.635 1.122 1.00 0.00 N ATOM 206 CA ALA A 12 3.724 2.644 0.976 1.00 0.00 C ATOM 207 C ALA A 12 2.915 2.390 -0.303 1.00 0.00 C ATOM 208 O ALA A 12 1.705 2.472 -0.266 1.00 0.00 O ATOM 209 CB ALA A 12 4.379 4.028 0.949 1.00 0.00 C ATOM 0 H ALA A 12 5.753 2.029 1.232 1.00 0.00 H new ATOM 0 HA ALA A 12 3.025 2.573 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.610 4.793 0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.926 4.190 1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.068 4.088 0.107 1.00 0.00 H new ATOM 215 N LYS A 13 3.561 2.077 -1.406 1.00 0.00 N ATOM 216 CA LYS A 13 2.832 1.803 -2.687 1.00 0.00 C ATOM 217 C LYS A 13 1.911 0.591 -2.469 1.00 0.00 C ATOM 218 O LYS A 13 0.748 0.619 -2.830 1.00 0.00 O ATOM 219 CB LYS A 13 3.919 1.503 -3.727 1.00 0.00 C ATOM 220 CG LYS A 13 3.295 1.408 -5.122 1.00 0.00 C ATOM 221 CD LYS A 13 4.382 1.114 -6.159 1.00 0.00 C ATOM 222 CE LYS A 13 4.033 1.789 -7.491 1.00 0.00 C ATOM 223 NZ LYS A 13 4.505 3.201 -7.383 1.00 0.00 N ATOM 0 H LYS A 13 4.576 1.999 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 13 2.212 2.636 -3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.676 2.287 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.422 0.568 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.541 0.621 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.788 2.341 -5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.346 1.476 -5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.478 0.038 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.518 1.280 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.960 1.751 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.291 3.707 -8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.021 3.669 -6.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.532 3.212 -7.217 1.00 0.00 H new ATOM 237 N HIS A 14 2.440 -0.452 -1.868 1.00 0.00 N ATOM 238 CA HIS A 14 1.655 -1.696 -1.580 1.00 0.00 C ATOM 239 C HIS A 14 0.565 -1.369 -0.546 1.00 0.00 C ATOM 240 O HIS A 14 -0.581 -1.740 -0.719 1.00 0.00 O ATOM 241 CB HIS A 14 2.673 -2.697 -1.012 1.00 0.00 C ATOM 242 CG HIS A 14 2.193 -4.115 -1.174 1.00 0.00 C ATOM 243 ND1 HIS A 14 3.042 -5.136 -1.573 1.00 0.00 N ATOM 244 CD2 HIS A 14 0.962 -4.702 -0.992 1.00 0.00 C ATOM 245 CE1 HIS A 14 2.320 -6.269 -1.618 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.047 -6.063 -1.273 1.00 0.00 N ATOM 0 H HIS A 14 3.411 -0.492 -1.557 1.00 0.00 H new ATOM 0 HA HIS A 14 1.160 -2.102 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.630 -2.574 -1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.843 -2.487 0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.066 -4.186 -0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.722 -7.231 -1.900 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.298 -6.754 -1.225 1.00 0.00 H new ATOM 254 N MET A 15 0.926 -0.675 0.512 1.00 0.00 N ATOM 255 CA MET A 15 -0.040 -0.284 1.590 1.00 0.00 C ATOM 256 C MET A 15 -1.149 0.594 0.997 1.00 0.00 C ATOM 257 O MET A 15 -2.313 0.366 1.265 1.00 0.00 O ATOM 258 CB MET A 15 0.770 0.487 2.643 1.00 0.00 C ATOM 259 CG MET A 15 0.998 -0.385 3.881 1.00 0.00 C ATOM 260 SD MET A 15 -0.527 -0.489 4.854 1.00 0.00 S ATOM 261 CE MET A 15 -0.835 -2.260 4.638 1.00 0.00 C ATOM 0 H MET A 15 1.881 -0.355 0.675 1.00 0.00 H new ATOM 0 HA MET A 15 -0.520 -1.154 2.039 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.729 0.792 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.241 1.398 2.924 1.00 0.00 H new ATOM 0 HG2 MET A 15 1.316 -1.383 3.580 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.799 0.035 4.489 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.387 -2.641 5.497 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.419 -2.420 3.731 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.115 -2.787 4.555 1.00 0.00 H new ATOM 271 N TRP A 16 -0.803 1.579 0.194 1.00 0.00 N ATOM 272 CA TRP A 16 -1.840 2.466 -0.428 1.00 0.00 C ATOM 273 C TRP A 16 -2.742 1.614 -1.325 1.00 0.00 C ATOM 274 O TRP A 16 -3.935 1.850 -1.382 1.00 0.00 O ATOM 275 CB TRP A 16 -1.124 3.545 -1.253 1.00 0.00 C ATOM 276 CG TRP A 16 -1.658 4.898 -0.898 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.002 5.857 -1.785 1.00 0.00 C ATOM 278 CD2 TRP A 16 -1.914 5.457 0.422 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.451 6.972 -1.095 1.00 0.00 N ATOM 280 CE2 TRP A 16 -2.416 6.772 0.271 1.00 0.00 C ATOM 281 CE3 TRP A 16 -1.756 4.945 1.718 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -2.750 7.553 1.383 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.089 5.722 2.834 1.00 0.00 C ATOM 284 CH2 TRP A 16 -2.585 7.023 2.668 1.00 0.00 C ATOM 0 H TRP A 16 0.159 1.806 -0.057 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.453 2.946 0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.051 3.507 -1.064 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.267 3.356 -2.317 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.937 5.769 -2.859 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.768 7.833 -1.541 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.375 3.944 1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.131 8.555 1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.963 5.317 3.827 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.840 7.617 3.533 1.00 0.00 H new ATOM 295 N ASN A 17 -2.185 0.634 -2.003 1.00 0.00 N ATOM 296 CA ASN A 17 -3.010 -0.243 -2.885 1.00 0.00 C ATOM 297 C ASN A 17 -3.983 -1.042 -2.002 1.00 0.00 C ATOM 298 O ASN A 17 -5.130 -1.228 -2.366 1.00 0.00 O ATOM 299 CB ASN A 17 -2.042 -1.163 -3.640 1.00 0.00 C ATOM 300 CG ASN A 17 -2.718 -1.757 -4.881 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.740 -1.281 -5.337 1.00 0.00 O ATOM 302 ND2 ASN A 17 -2.188 -2.795 -5.466 1.00 0.00 N ATOM 0 H ASN A 17 -1.191 0.407 -1.980 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.599 0.325 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.155 -0.602 -3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.707 -1.965 -2.983 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.630 -3.195 -6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.331 -3.206 -5.096 1.00 0.00 H new ATOM 309 N PHE A 18 -3.532 -1.491 -0.848 1.00 0.00 N ATOM 310 CA PHE A 18 -4.400 -2.263 0.101 1.00 0.00 C ATOM 311 C PHE A 18 -5.604 -1.370 0.459 1.00 0.00 C ATOM 312 O PHE A 18 -6.728 -1.834 0.534 1.00 0.00 O ATOM 313 CB PHE A 18 -3.505 -2.544 1.319 1.00 0.00 C ATOM 314 CG PHE A 18 -4.288 -3.175 2.446 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.658 -4.523 2.383 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.641 -2.402 3.559 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.382 -5.098 3.434 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.365 -2.977 4.609 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.736 -4.325 4.546 1.00 0.00 C ATOM 0 H PHE A 18 -2.577 -1.350 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.790 -3.198 -0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.688 -3.204 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.055 -1.613 1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.385 -5.119 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.354 -1.362 3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.668 -6.138 3.387 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.637 -2.381 5.468 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.296 -4.769 5.356 1.00 0.00 H new ATOM 329 N ILE A 19 -5.350 -0.094 0.659 1.00 0.00 N ATOM 330 CA ILE A 19 -6.421 0.896 0.997 1.00 0.00 C ATOM 331 C ILE A 19 -7.350 1.043 -0.222 1.00 0.00 C ATOM 332 O ILE A 19 -8.551 1.132 -0.052 1.00 0.00 O ATOM 333 CB ILE A 19 -5.663 2.188 1.370 1.00 0.00 C ATOM 334 CG1 ILE A 19 -5.380 2.185 2.879 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.441 3.460 1.007 1.00 0.00 C ATOM 336 CD1 ILE A 19 -3.876 2.292 3.137 1.00 0.00 C ATOM 0 H ILE A 19 -4.415 0.310 0.599 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.066 0.606 1.827 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.737 2.199 0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.898 3.018 3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.769 1.270 3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.859 4.336 1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.624 3.480 -0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.393 3.468 1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.690 2.289 4.211 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.367 1.445 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.498 3.219 2.706 1.00 0.00 H new ATOM 348 N SER A 20 -6.812 1.057 -1.427 1.00 0.00 N ATOM 349 CA SER A 20 -7.654 1.186 -2.662 1.00 0.00 C ATOM 350 C SER A 20 -8.632 0.006 -2.748 1.00 0.00 C ATOM 351 O SER A 20 -9.784 0.199 -3.095 1.00 0.00 O ATOM 352 CB SER A 20 -6.701 1.180 -3.860 1.00 0.00 C ATOM 353 OG SER A 20 -5.980 2.405 -3.879 1.00 0.00 O ATOM 0 H SER A 20 -5.810 0.983 -1.605 1.00 0.00 H new ATOM 0 HA SER A 20 -8.239 2.105 -2.645 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.012 0.338 -3.790 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.261 1.057 -4.787 1.00 0.00 H new ATOM 0 HG SER A 20 -5.296 2.393 -3.177 1.00 0.00 H new ATOM 359 N GLY A 21 -8.185 -1.190 -2.425 1.00 0.00 N ATOM 360 CA GLY A 21 -9.073 -2.393 -2.466 1.00 0.00 C ATOM 361 C GLY A 21 -10.200 -2.178 -1.447 1.00 0.00 C ATOM 362 O GLY A 21 -11.360 -2.384 -1.759 1.00 0.00 O ATOM 0 H GLY A 21 -7.227 -1.381 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.483 -2.531 -3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.508 -3.294 -2.226 1.00 0.00 H new ATOM 366 N ILE A 22 -9.856 -1.753 -0.248 1.00 0.00 N ATOM 367 CA ILE A 22 -10.887 -1.497 0.810 1.00 0.00 C ATOM 368 C ILE A 22 -11.787 -0.343 0.338 1.00 0.00 C ATOM 369 O ILE A 22 -12.980 -0.388 0.557 1.00 0.00 O ATOM 370 CB ILE A 22 -10.135 -1.149 2.108 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.403 -2.393 2.632 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.119 -0.666 3.182 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.423 -2.014 3.747 1.00 0.00 C ATOM 0 H ILE A 22 -8.895 -1.572 0.042 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.522 -2.364 0.993 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.418 -0.357 1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.127 -3.116 3.007 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.865 -2.875 1.816 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.573 -0.424 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.640 0.222 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.844 -1.453 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.915 -2.909 4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.687 -1.309 3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.969 -1.554 4.570 1.00 0.00 H new ATOM 385 N GLN A 23 -11.227 0.662 -0.305 1.00 0.00 N ATOM 386 CA GLN A 23 -12.023 1.828 -0.814 1.00 0.00 C ATOM 387 C GLN A 23 -13.128 1.336 -1.759 1.00 0.00 C ATOM 388 O GLN A 23 -14.238 1.832 -1.716 1.00 0.00 O ATOM 389 CB GLN A 23 -11.032 2.743 -1.546 1.00 0.00 C ATOM 390 CG GLN A 23 -11.540 4.190 -1.555 1.00 0.00 C ATOM 391 CD GLN A 23 -10.649 5.067 -0.669 1.00 0.00 C ATOM 392 OE1 GLN A 23 -11.097 5.590 0.332 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.396 5.263 -0.983 1.00 0.00 N ATOM 0 H GLN A 23 -10.228 0.721 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.514 2.367 -0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.058 2.697 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.894 2.394 -2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.544 4.576 -2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.569 4.225 -1.197 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.006 4.830 -1.820 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.807 5.849 -0.391 1.00 0.00 H new ATOM 402 N TYR A 24 -12.819 0.367 -2.587 1.00 0.00 N ATOM 403 CA TYR A 24 -13.818 -0.203 -3.546 1.00 0.00 C ATOM 404 C TYR A 24 -14.907 -0.906 -2.721 1.00 0.00 C ATOM 405 O TYR A 24 -16.084 -0.698 -2.953 1.00 0.00 O ATOM 406 CB TYR A 24 -13.039 -1.178 -4.445 1.00 0.00 C ATOM 407 CG TYR A 24 -13.978 -2.106 -5.185 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.741 -1.630 -6.258 1.00 0.00 C ATOM 409 CD2 TYR A 24 -14.084 -3.444 -4.791 1.00 0.00 C ATOM 410 CE1 TYR A 24 -15.608 -2.494 -6.935 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.952 -4.307 -5.467 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.714 -3.833 -6.540 1.00 0.00 C ATOM 413 OH TYR A 24 -16.567 -4.691 -7.203 1.00 0.00 O ATOM 0 H TYR A 24 -11.895 -0.062 -2.639 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.307 0.545 -4.170 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.439 -0.617 -5.161 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.348 -1.763 -3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.660 -0.597 -6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.495 -3.811 -3.964 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -16.196 -2.128 -7.763 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.034 -5.339 -5.161 1.00 0.00 H new ATOM 0 HH TYR A 24 -16.514 -5.582 -6.798 1.00 0.00 H new ATOM 423 N LEU A 25 -14.511 -1.719 -1.765 1.00 0.00 N ATOM 424 CA LEU A 25 -15.491 -2.446 -0.894 1.00 0.00 C ATOM 425 C LEU A 25 -16.306 -1.425 -0.091 1.00 0.00 C ATOM 426 O LEU A 25 -17.499 -1.599 0.072 1.00 0.00 O ATOM 427 CB LEU A 25 -14.673 -3.352 0.035 1.00 0.00 C ATOM 428 CG LEU A 25 -14.680 -4.789 -0.497 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.511 -4.989 -1.465 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.543 -5.772 0.670 1.00 0.00 C ATOM 0 H LEU A 25 -13.533 -1.911 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.190 -3.044 -1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.649 -2.986 0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.090 -3.326 1.042 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.619 -4.970 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.520 -6.012 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.607 -4.295 -2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.572 -4.802 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.548 -6.793 0.288 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.606 -5.586 1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.377 -5.638 1.359 1.00 0.00 H new ATOM 442 N ALA A 26 -15.672 -0.376 0.391 1.00 0.00 N ATOM 443 CA ALA A 26 -16.380 0.686 1.177 1.00 0.00 C ATOM 444 C ALA A 26 -17.531 1.271 0.342 1.00 0.00 C ATOM 445 O ALA A 26 -18.576 1.579 0.882 1.00 0.00 O ATOM 446 CB ALA A 26 -15.333 1.762 1.483 1.00 0.00 C ATOM 0 H ALA A 26 -14.673 -0.211 0.268 1.00 0.00 H new ATOM 0 HA ALA A 26 -16.811 0.290 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.794 2.566 2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.519 1.324 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.940 2.163 0.549 1.00 0.00 H new ATOM 452 N GLY A 27 -17.346 1.414 -0.953 1.00 0.00 N ATOM 453 CA GLY A 27 -18.411 1.963 -1.847 1.00 0.00 C ATOM 454 C GLY A 27 -19.470 0.891 -2.158 1.00 0.00 C ATOM 455 O GLY A 27 -20.563 1.231 -2.568 1.00 0.00 O ATOM 0 H GLY A 27 -16.481 1.166 -1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -18.885 2.821 -1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.965 2.320 -2.775 1.00 0.00 H new ATOM 459 N LEU A 28 -19.173 -0.378 -1.971 1.00 0.00 N ATOM 460 CA LEU A 28 -20.161 -1.467 -2.251 1.00 0.00 C ATOM 461 C LEU A 28 -20.779 -1.960 -0.932 1.00 0.00 C ATOM 462 O LEU A 28 -20.836 -3.147 -0.661 1.00 0.00 O ATOM 463 CB LEU A 28 -19.358 -2.567 -2.960 1.00 0.00 C ATOM 464 CG LEU A 28 -19.538 -2.466 -4.478 1.00 0.00 C ATOM 465 CD1 LEU A 28 -18.487 -1.525 -5.072 1.00 0.00 C ATOM 466 CD2 LEU A 28 -19.372 -3.856 -5.097 1.00 0.00 C ATOM 0 H LEU A 28 -18.270 -0.707 -1.630 1.00 0.00 H new ATOM 0 HA LEU A 28 -20.994 -1.137 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -18.302 -2.476 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -19.686 -3.547 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 28 -20.532 -2.075 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -18.625 -1.461 -6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -18.597 -0.533 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.490 -1.910 -4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -19.499 -3.791 -6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -18.377 -4.238 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -20.122 -4.530 -4.684 1.00 0.00 H new ATOM 478 N SER A 29 -21.243 -1.047 -0.112 1.00 0.00 N ATOM 479 CA SER A 29 -21.866 -1.413 1.200 1.00 0.00 C ATOM 480 C SER A 29 -23.403 -1.415 1.102 1.00 0.00 C ATOM 481 O SER A 29 -23.956 -1.497 0.019 1.00 0.00 O ATOM 482 CB SER A 29 -21.346 -0.366 2.192 1.00 0.00 C ATOM 483 OG SER A 29 -21.179 -0.983 3.464 1.00 0.00 O ATOM 0 H SER A 29 -21.215 -0.045 -0.301 1.00 0.00 H new ATOM 0 HA SER A 29 -21.602 -2.421 1.519 1.00 0.00 H new ATOM 0 HB2 SER A 29 -20.398 0.045 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 29 -22.047 0.466 2.265 1.00 0.00 H new ATOM 0 HG SER A 29 -20.845 -0.323 4.107 1.00 0.00 H new ATOM 489 N THR A 30 -24.093 -1.331 2.218 1.00 0.00 N ATOM 490 CA THR A 30 -25.593 -1.328 2.215 1.00 0.00 C ATOM 491 C THR A 30 -26.142 0.090 1.996 1.00 0.00 C ATOM 492 O THR A 30 -25.676 1.010 2.652 1.00 0.00 O ATOM 493 CB THR A 30 -26.043 -1.886 3.577 1.00 0.00 C ATOM 494 OG1 THR A 30 -25.370 -1.227 4.647 1.00 0.00 O ATOM 495 CG2 THR A 30 -25.760 -3.388 3.652 1.00 0.00 C ATOM 496 OXT THR A 30 -27.029 0.233 1.169 1.00 0.00 O ATOM 0 H THR A 30 -23.672 -1.263 3.145 1.00 0.00 H new ATOM 0 HA THR A 30 -25.977 -1.940 1.399 1.00 0.00 H new ATOM 0 HB THR A 30 -27.114 -1.709 3.673 1.00 0.00 H new ATOM 0 HG1 THR A 30 -25.305 -0.269 4.452 1.00 0.00 H new ATOM 0 HG21 THR A 30 -26.083 -3.771 4.620 1.00 0.00 H new ATOM 0 HG22 THR A 30 -26.304 -3.901 2.859 1.00 0.00 H new ATOM 0 HG23 THR A 30 -24.691 -3.563 3.530 1.00 0.00 H new TER 504 THR A 30