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 1 GLN : amide:sc= -1.07 K(o=1.1,f=-7.3!) USER MOD Set 1.2: A 5 GLN : amide:sc= 0.94 K(o=1.1,f=-6.6) USER MOD Set 1.3: A 6 LYS NZ :NH3+ 178:sc= 1.19 (180deg=-0.00694) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.000698 USER MOD Single : A 3 ASN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.00919 X(o=-0.0092,f=-0.13) 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 79:sc= 0.0214 USER MOD Single : A 23 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.041) 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 -23.064 -1.601 0.113 1.00 0.00 N ATOM 2 CA GLN A 1 -21.800 -2.333 -0.212 1.00 0.00 C ATOM 3 C GLN A 1 -21.583 -2.378 -1.731 1.00 0.00 C ATOM 4 O GLN A 1 -22.481 -2.711 -2.481 1.00 0.00 O ATOM 5 CB GLN A 1 -21.959 -3.742 0.375 1.00 0.00 C ATOM 6 CG GLN A 1 -20.597 -4.304 0.799 1.00 0.00 C ATOM 7 CD GLN A 1 -20.068 -5.260 -0.274 1.00 0.00 C ATOM 8 OE1 GLN A 1 -19.237 -4.886 -1.072 1.00 0.00 O ATOM 9 NE2 GLN A 1 -20.513 -6.485 -0.336 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.197 -1.579 1.144 1.00 0.00 H new ATOM 0 H2 GLN A 1 -23.005 -0.628 -0.249 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.870 -2.087 -0.330 1.00 0.00 H new ATOM 0 HA GLN A 1 -20.926 -1.837 0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -22.630 -3.711 1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -22.417 -4.400 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -19.890 -3.489 0.952 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -20.691 -4.828 1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -21.213 -6.808 0.332 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -20.161 -7.120 -1.053 1.00 0.00 H new ATOM 20 N THR A 2 -20.392 -2.037 -2.165 1.00 0.00 N ATOM 21 CA THR A 2 -20.039 -2.031 -3.621 1.00 0.00 C ATOM 22 C THR A 2 -18.509 -2.114 -3.760 1.00 0.00 C ATOM 23 O THR A 2 -17.925 -3.102 -3.356 1.00 0.00 O ATOM 24 CB THR A 2 -20.692 -0.758 -4.214 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.222 -0.510 -5.535 1.00 0.00 O ATOM 26 CG2 THR A 2 -20.442 0.495 -3.362 1.00 0.00 C ATOM 0 H THR A 2 -19.628 -1.754 -1.551 1.00 0.00 H new ATOM 0 HA THR A 2 -20.417 -2.887 -4.180 1.00 0.00 H new ATOM 0 HB THR A 2 -21.764 -0.955 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.650 0.298 -5.888 1.00 0.00 H new ATOM 0 HG21 THR A 2 -20.924 1.354 -3.828 1.00 0.00 H new ATOM 0 HG22 THR A 2 -20.855 0.345 -2.364 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.370 0.676 -3.288 1.00 0.00 H new ATOM 34 N ASN A 3 -17.859 -1.118 -4.307 1.00 0.00 N ATOM 35 CA ASN A 3 -16.364 -1.140 -4.466 1.00 0.00 C ATOM 36 C ASN A 3 -15.620 -0.857 -3.149 1.00 0.00 C ATOM 37 O ASN A 3 -14.401 -0.919 -3.123 1.00 0.00 O ATOM 38 CB ASN A 3 -16.027 -0.087 -5.531 1.00 0.00 C ATOM 39 CG ASN A 3 -14.874 -0.569 -6.419 1.00 0.00 C ATOM 40 OD1 ASN A 3 -15.075 -0.859 -7.580 1.00 0.00 O ATOM 41 ND2 ASN A 3 -13.665 -0.674 -5.935 1.00 0.00 N ATOM 0 H ASN A 3 -18.307 -0.272 -4.658 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.036 -2.135 -4.767 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.906 0.113 -6.144 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.754 0.852 -5.049 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.903 -0.997 -6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.483 -0.433 -4.961 1.00 0.00 H new ATOM 48 N TRP A 4 -16.320 -0.561 -2.073 1.00 0.00 N ATOM 49 CA TRP A 4 -15.653 -0.284 -0.759 1.00 0.00 C ATOM 50 C TRP A 4 -14.807 -1.499 -0.365 1.00 0.00 C ATOM 51 O TRP A 4 -13.668 -1.331 0.019 1.00 0.00 O ATOM 52 CB TRP A 4 -16.763 0.001 0.262 1.00 0.00 C ATOM 53 CG TRP A 4 -16.971 1.480 0.368 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.013 2.164 -0.158 1.00 0.00 C ATOM 55 CD2 TRP A 4 -16.129 2.467 1.034 1.00 0.00 C ATOM 56 NE1 TRP A 4 -17.866 3.507 0.140 1.00 0.00 N ATOM 57 CE2 TRP A 4 -16.721 3.745 0.874 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.925 2.378 1.752 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -16.131 4.893 1.411 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -14.332 3.527 2.292 1.00 0.00 C ATOM 61 CH2 TRP A 4 -14.932 4.782 2.123 1.00 0.00 C ATOM 0 H TRP A 4 -17.338 -0.500 -2.052 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.985 0.576 -0.809 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.688 -0.487 -0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.493 -0.410 1.235 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.828 1.732 -0.720 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -18.523 4.232 -0.147 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.453 1.416 1.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.597 5.858 1.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.406 3.445 2.842 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.469 5.663 2.542 1.00 0.00 H new ATOM 72 N GLN A 5 -15.347 -2.694 -0.473 1.00 0.00 N ATOM 73 CA GLN A 5 -14.575 -3.936 -0.123 1.00 0.00 C ATOM 74 C GLN A 5 -13.228 -3.938 -0.868 1.00 0.00 C ATOM 75 O GLN A 5 -12.201 -4.253 -0.297 1.00 0.00 O ATOM 76 CB GLN A 5 -15.397 -5.169 -0.539 1.00 0.00 C ATOM 77 CG GLN A 5 -16.162 -4.976 -1.857 1.00 0.00 C ATOM 78 CD GLN A 5 -16.310 -6.310 -2.589 1.00 0.00 C ATOM 79 OE1 GLN A 5 -15.326 -6.897 -3.000 1.00 0.00 O ATOM 80 NE2 GLN A 5 -17.499 -6.818 -2.775 1.00 0.00 N ATOM 0 H GLN A 5 -16.301 -2.864 -0.792 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.388 -3.962 0.950 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -14.730 -6.025 -0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.107 -5.407 0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.146 -4.554 -1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.634 -4.263 -2.490 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.323 -6.326 -2.431 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -17.603 -7.707 -3.265 1.00 0.00 H new ATOM 89 N LYS A 6 -13.240 -3.575 -2.134 1.00 0.00 N ATOM 90 CA LYS A 6 -11.994 -3.523 -2.962 1.00 0.00 C ATOM 91 C LYS A 6 -11.078 -2.417 -2.419 1.00 0.00 C ATOM 92 O LYS A 6 -9.877 -2.603 -2.366 1.00 0.00 O ATOM 93 CB LYS A 6 -12.430 -3.214 -4.402 1.00 0.00 C ATOM 94 CG LYS A 6 -12.425 -4.495 -5.243 1.00 0.00 C ATOM 95 CD LYS A 6 -13.831 -5.102 -5.274 1.00 0.00 C ATOM 96 CE LYS A 6 -13.800 -6.490 -5.928 1.00 0.00 C ATOM 97 NZ LYS A 6 -13.383 -7.459 -4.871 1.00 0.00 N ATOM 0 H LYS A 6 -14.086 -3.306 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.443 -4.463 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.428 -2.775 -4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.758 -2.478 -4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.092 -4.274 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.719 -5.212 -4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.223 -5.179 -4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.505 -4.447 -5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.781 -6.751 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.102 -6.507 -6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.381 -8.422 -5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.427 -7.219 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.049 -7.412 -4.074 1.00 0.00 H new ATOM 111 N LEU A 7 -11.637 -1.294 -2.012 1.00 0.00 N ATOM 112 CA LEU A 7 -10.834 -0.158 -1.453 1.00 0.00 C ATOM 113 C LEU A 7 -10.226 -0.577 -0.104 1.00 0.00 C ATOM 114 O LEU A 7 -9.124 -0.175 0.205 1.00 0.00 O ATOM 115 CB LEU A 7 -11.811 1.013 -1.272 1.00 0.00 C ATOM 116 CG LEU A 7 -11.073 2.264 -0.777 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.563 3.503 -1.531 1.00 0.00 C ATOM 118 CD2 LEU A 7 -11.337 2.461 0.720 1.00 0.00 C ATOM 0 H LEU A 7 -12.641 -1.118 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.013 0.125 -2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.308 1.228 -2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.588 0.738 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.006 2.130 -0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.031 4.383 -1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.375 3.378 -2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.632 3.631 -1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.811 3.350 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.407 2.583 0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.980 1.590 1.270 1.00 0.00 H new ATOM 130 N GLU A 8 -10.925 -1.372 0.679 1.00 0.00 N ATOM 131 CA GLU A 8 -10.400 -1.834 2.005 1.00 0.00 C ATOM 132 C GLU A 8 -9.159 -2.708 1.752 1.00 0.00 C ATOM 133 O GLU A 8 -8.129 -2.525 2.379 1.00 0.00 O ATOM 134 CB GLU A 8 -11.537 -2.636 2.653 1.00 0.00 C ATOM 135 CG GLU A 8 -12.616 -1.690 3.203 1.00 0.00 C ATOM 136 CD GLU A 8 -14.026 -2.293 3.093 1.00 0.00 C ATOM 137 OE1 GLU A 8 -14.206 -3.462 3.400 1.00 0.00 O ATOM 138 OE2 GLU A 8 -14.924 -1.566 2.702 1.00 0.00 O ATOM 0 H GLU A 8 -11.854 -1.725 0.448 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.102 -1.016 2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.977 -3.312 1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.141 -3.254 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.400 -1.463 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.582 -0.747 2.658 1.00 0.00 H new ATOM 145 N VAL A 9 -9.261 -3.638 0.825 1.00 0.00 N ATOM 146 CA VAL A 9 -8.113 -4.538 0.477 1.00 0.00 C ATOM 147 C VAL A 9 -7.014 -3.648 -0.124 1.00 0.00 C ATOM 148 O VAL A 9 -5.847 -3.794 0.195 1.00 0.00 O ATOM 149 CB VAL A 9 -8.662 -5.553 -0.543 1.00 0.00 C ATOM 150 CG1 VAL A 9 -7.539 -6.409 -1.137 1.00 0.00 C ATOM 151 CG2 VAL A 9 -9.662 -6.489 0.141 1.00 0.00 C ATOM 0 H VAL A 9 -10.109 -3.812 0.286 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.692 -5.076 1.326 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.144 -4.988 -1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.960 -7.115 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.819 -5.765 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.038 -6.957 -0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.047 -7.204 -0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.165 -7.025 0.949 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.488 -5.905 0.547 1.00 0.00 H new ATOM 161 N PHE A 10 -7.403 -2.725 -0.978 1.00 0.00 N ATOM 162 CA PHE A 10 -6.447 -1.777 -1.630 1.00 0.00 C ATOM 163 C PHE A 10 -5.767 -0.921 -0.550 1.00 0.00 C ATOM 164 O PHE A 10 -4.576 -0.708 -0.617 1.00 0.00 O ATOM 165 CB PHE A 10 -7.312 -0.901 -2.553 1.00 0.00 C ATOM 166 CG PHE A 10 -6.621 0.401 -2.896 1.00 0.00 C ATOM 167 CD1 PHE A 10 -5.666 0.445 -3.917 1.00 0.00 C ATOM 168 CD2 PHE A 10 -6.942 1.565 -2.184 1.00 0.00 C ATOM 169 CE1 PHE A 10 -5.031 1.652 -4.229 1.00 0.00 C ATOM 170 CE2 PHE A 10 -6.306 2.772 -2.496 1.00 0.00 C ATOM 171 CZ PHE A 10 -5.351 2.816 -3.519 1.00 0.00 C ATOM 0 H PHE A 10 -8.375 -2.589 -1.255 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.662 -2.287 -2.188 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.535 -1.447 -3.469 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.265 -0.691 -2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.419 -0.453 -4.464 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.679 1.530 -1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.294 1.686 -5.018 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.552 3.669 -1.948 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.861 3.748 -3.761 1.00 0.00 H new ATOM 181 N TRP A 11 -6.524 -0.441 0.410 1.00 0.00 N ATOM 182 CA TRP A 11 -6.003 0.415 1.521 1.00 0.00 C ATOM 183 C TRP A 11 -4.703 -0.126 2.124 1.00 0.00 C ATOM 184 O TRP A 11 -3.718 0.585 2.135 1.00 0.00 O ATOM 185 CB TRP A 11 -7.105 0.480 2.589 1.00 0.00 C ATOM 186 CG TRP A 11 -7.234 1.880 3.093 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.546 2.948 2.327 1.00 0.00 C ATOM 188 CD2 TRP A 11 -7.061 2.383 4.450 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.579 4.076 3.122 1.00 0.00 N ATOM 190 CE2 TRP A 11 -7.287 3.782 4.438 1.00 0.00 C ATOM 191 CE3 TRP A 11 -6.736 1.773 5.673 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -7.191 4.546 5.605 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -6.640 2.536 6.844 1.00 0.00 C ATOM 194 CH2 TRP A 11 -6.866 3.918 6.812 1.00 0.00 C ATOM 0 H TRP A 11 -7.527 -0.618 0.468 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.760 1.404 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.053 0.146 2.168 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.867 -0.193 3.413 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.738 2.923 1.265 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.793 5.012 2.779 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.559 0.708 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -7.366 5.611 5.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.390 2.055 7.778 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.789 4.499 7.719 1.00 0.00 H new ATOM 205 N ALA A 12 -4.688 -1.345 2.612 1.00 0.00 N ATOM 206 CA ALA A 12 -3.430 -1.900 3.208 1.00 0.00 C ATOM 207 C ALA A 12 -2.377 -2.138 2.117 1.00 0.00 C ATOM 208 O ALA A 12 -1.211 -1.889 2.350 1.00 0.00 O ATOM 209 CB ALA A 12 -3.786 -3.217 3.904 1.00 0.00 C ATOM 0 H ALA A 12 -5.489 -1.977 2.623 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.008 -1.195 3.924 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.889 -3.647 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.524 -3.028 4.684 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.199 -3.914 3.175 1.00 0.00 H new ATOM 215 N LYS A 13 -2.775 -2.604 0.953 1.00 0.00 N ATOM 216 CA LYS A 13 -1.805 -2.856 -0.164 1.00 0.00 C ATOM 217 C LYS A 13 -1.163 -1.519 -0.567 1.00 0.00 C ATOM 218 O LYS A 13 0.044 -1.426 -0.692 1.00 0.00 O ATOM 219 CB LYS A 13 -2.618 -3.455 -1.322 1.00 0.00 C ATOM 220 CG LYS A 13 -2.943 -4.928 -1.050 1.00 0.00 C ATOM 221 CD LYS A 13 -3.709 -5.517 -2.240 1.00 0.00 C ATOM 222 CE LYS A 13 -4.311 -6.879 -1.871 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.370 -7.919 -2.385 1.00 0.00 N ATOM 0 H LYS A 13 -3.745 -2.823 0.728 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.006 -3.539 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.542 -2.892 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.056 -3.367 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.023 -5.489 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.539 -5.017 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.501 -4.833 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.039 -5.628 -3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.434 -6.968 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.299 -6.998 -2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.739 -8.864 -2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.277 -7.824 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.438 -7.794 -1.940 1.00 0.00 H new ATOM 237 N HIS A 14 -1.972 -0.499 -0.751 1.00 0.00 N ATOM 238 CA HIS A 14 -1.476 0.860 -1.131 1.00 0.00 C ATOM 239 C HIS A 14 -0.616 1.399 0.022 1.00 0.00 C ATOM 240 O HIS A 14 0.445 1.940 -0.221 1.00 0.00 O ATOM 241 CB HIS A 14 -2.737 1.706 -1.356 1.00 0.00 C ATOM 242 CG HIS A 14 -2.382 3.088 -1.834 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.061 3.366 -3.155 1.00 0.00 N ATOM 244 CD2 HIS A 14 -2.298 4.287 -1.169 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.802 4.682 -3.240 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.931 5.292 -2.060 1.00 0.00 N ATOM 0 H HIS A 14 -2.985 -0.558 -0.650 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.856 0.867 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.380 1.218 -2.088 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.304 1.773 -0.428 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.488 4.429 -0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.523 5.186 -4.154 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.791 6.281 -1.855 1.00 0.00 H new ATOM 254 N MET A 15 -1.060 1.243 1.254 1.00 0.00 N ATOM 255 CA MET A 15 -0.278 1.727 2.440 1.00 0.00 C ATOM 256 C MET A 15 1.054 0.969 2.494 1.00 0.00 C ATOM 257 O MET A 15 2.094 1.577 2.659 1.00 0.00 O ATOM 258 CB MET A 15 -1.117 1.442 3.695 1.00 0.00 C ATOM 259 CG MET A 15 -1.526 2.754 4.368 1.00 0.00 C ATOM 260 SD MET A 15 -0.131 3.441 5.298 1.00 0.00 S ATOM 261 CE MET A 15 -0.877 5.047 5.678 1.00 0.00 C ATOM 0 H MET A 15 -1.945 0.793 1.488 1.00 0.00 H new ATOM 0 HA MET A 15 -0.067 2.794 2.374 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.005 0.871 3.425 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.545 0.830 4.392 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.858 3.469 3.615 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.369 2.581 5.037 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.175 5.646 6.258 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.116 5.566 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.790 4.897 6.255 1.00 0.00 H new ATOM 271 N TRP A 16 1.031 -0.338 2.342 1.00 0.00 N ATOM 272 CA TRP A 16 2.299 -1.128 2.368 1.00 0.00 C ATOM 273 C TRP A 16 3.146 -0.715 1.158 1.00 0.00 C ATOM 274 O TRP A 16 4.358 -0.715 1.247 1.00 0.00 O ATOM 275 CB TRP A 16 1.930 -2.616 2.339 1.00 0.00 C ATOM 276 CG TRP A 16 2.948 -3.408 3.100 1.00 0.00 C ATOM 277 CD1 TRP A 16 3.470 -4.586 2.692 1.00 0.00 C ATOM 278 CD2 TRP A 16 3.577 -3.112 4.385 1.00 0.00 C ATOM 279 NE1 TRP A 16 4.376 -5.032 3.636 1.00 0.00 N ATOM 280 CE2 TRP A 16 4.479 -4.158 4.698 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.456 -2.049 5.296 1.00 0.00 C ATOM 282 CZ2 TRP A 16 5.231 -4.145 5.877 1.00 0.00 C ATOM 283 CZ3 TRP A 16 4.207 -2.032 6.478 1.00 0.00 C ATOM 284 CH2 TRP A 16 5.093 -3.076 6.769 1.00 0.00 C ATOM 0 H TRP A 16 0.184 -0.889 2.201 1.00 0.00 H new ATOM 0 HA TRP A 16 2.885 -0.940 3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.942 -2.763 2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.879 -2.967 1.308 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.219 -5.097 1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.904 -5.901 3.557 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.777 -1.237 5.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.913 -4.953 6.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.102 -1.209 7.169 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.670 -3.056 7.682 1.00 0.00 H new ATOM 295 N ASN A 17 2.525 -0.349 0.053 1.00 0.00 N ATOM 296 CA ASN A 17 3.288 0.087 -1.156 1.00 0.00 C ATOM 297 C ASN A 17 4.057 1.366 -0.788 1.00 0.00 C ATOM 298 O ASN A 17 5.167 1.556 -1.248 1.00 0.00 O ATOM 299 CB ASN A 17 2.265 0.353 -2.266 1.00 0.00 C ATOM 300 CG ASN A 17 2.880 0.000 -3.620 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.635 -1.064 -4.150 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.677 0.848 -4.208 1.00 0.00 N ATOM 0 H ASN A 17 1.511 -0.336 -0.057 1.00 0.00 H new ATOM 0 HA ASN A 17 4.001 -0.664 -1.497 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.366 -0.240 -2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.963 1.400 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.092 0.616 -5.110 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.885 1.743 -3.766 1.00 0.00 H new ATOM 309 N PHE A 18 3.484 2.218 0.043 1.00 0.00 N ATOM 310 CA PHE A 18 4.161 3.482 0.482 1.00 0.00 C ATOM 311 C PHE A 18 5.430 3.059 1.243 1.00 0.00 C ATOM 312 O PHE A 18 6.494 3.614 1.041 1.00 0.00 O ATOM 313 CB PHE A 18 3.157 4.189 1.406 1.00 0.00 C ATOM 314 CG PHE A 18 3.756 5.450 1.986 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.866 6.611 1.211 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.203 5.449 3.313 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.424 7.769 1.765 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.760 6.607 3.866 1.00 0.00 C ATOM 319 CZ PHE A 18 4.871 7.767 3.091 1.00 0.00 C ATOM 0 H PHE A 18 2.555 2.082 0.441 1.00 0.00 H new ATOM 0 HA PHE A 18 4.445 4.149 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.253 4.434 0.848 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.862 3.517 2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.521 6.613 0.188 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.118 4.553 3.910 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.510 8.665 1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.104 6.606 4.890 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.302 8.661 3.517 1.00 0.00 H new ATOM 329 N ILE A 19 5.298 2.067 2.099 1.00 0.00 N ATOM 330 CA ILE A 19 6.449 1.537 2.896 1.00 0.00 C ATOM 331 C ILE A 19 7.421 0.851 1.921 1.00 0.00 C ATOM 332 O ILE A 19 8.613 1.062 2.021 1.00 0.00 O ATOM 333 CB ILE A 19 5.829 0.569 3.927 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.406 1.353 5.175 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.810 -0.531 4.355 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.903 1.638 5.143 1.00 0.00 C ATOM 0 H ILE A 19 4.413 1.592 2.280 1.00 0.00 H new ATOM 0 HA ILE A 19 7.020 2.300 3.425 1.00 0.00 H new ATOM 0 HB ILE A 19 4.971 0.096 3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.656 0.785 6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.959 2.291 5.228 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.328 -1.186 5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.108 -1.112 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.692 -0.077 4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.619 2.195 6.036 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.663 2.226 4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.355 0.696 5.113 1.00 0.00 H new ATOM 348 N SER A 20 6.923 0.055 0.996 1.00 0.00 N ATOM 349 CA SER A 20 7.793 -0.651 -0.003 1.00 0.00 C ATOM 350 C SER A 20 8.644 0.358 -0.789 1.00 0.00 C ATOM 351 O SER A 20 9.812 0.112 -1.025 1.00 0.00 O ATOM 352 CB SER A 20 6.857 -1.398 -0.959 1.00 0.00 C ATOM 353 OG SER A 20 6.397 -2.592 -0.339 1.00 0.00 O ATOM 0 H SER A 20 5.927 -0.137 0.892 1.00 0.00 H new ATOM 0 HA SER A 20 8.475 -1.336 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.011 -0.765 -1.224 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.380 -1.635 -1.885 1.00 0.00 H new ATOM 0 HG SER A 20 5.680 -2.377 0.293 1.00 0.00 H new ATOM 359 N GLY A 21 8.077 1.477 -1.185 1.00 0.00 N ATOM 360 CA GLY A 21 8.842 2.511 -1.950 1.00 0.00 C ATOM 361 C GLY A 21 9.973 3.057 -1.069 1.00 0.00 C ATOM 362 O GLY A 21 11.117 3.082 -1.486 1.00 0.00 O ATOM 0 H GLY A 21 7.102 1.718 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.253 2.076 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.178 3.321 -2.254 1.00 0.00 H new ATOM 366 N ILE A 22 9.649 3.478 0.136 1.00 0.00 N ATOM 367 CA ILE A 22 10.678 4.022 1.081 1.00 0.00 C ATOM 368 C ILE A 22 11.694 2.919 1.422 1.00 0.00 C ATOM 369 O ILE A 22 12.878 3.196 1.471 1.00 0.00 O ATOM 370 CB ILE A 22 9.916 4.518 2.324 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.097 5.764 1.960 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.892 4.883 3.451 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.017 6.024 3.014 1.00 0.00 C ATOM 0 H ILE A 22 8.699 3.466 0.508 1.00 0.00 H new ATOM 0 HA ILE A 22 11.244 4.846 0.648 1.00 0.00 H new ATOM 0 HB ILE A 22 9.259 3.718 2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.755 6.630 1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.634 5.629 0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.332 5.231 4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.477 4.005 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.561 5.673 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.446 6.911 2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.348 5.165 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.487 6.181 3.985 1.00 0.00 H new ATOM 385 N GLN A 23 11.248 1.698 1.643 1.00 0.00 N ATOM 386 CA GLN A 23 12.180 0.567 1.973 1.00 0.00 C ATOM 387 C GLN A 23 13.240 0.419 0.876 1.00 0.00 C ATOM 388 O GLN A 23 14.394 0.167 1.163 1.00 0.00 O ATOM 389 CB GLN A 23 11.337 -0.711 2.094 1.00 0.00 C ATOM 390 CG GLN A 23 11.884 -1.620 3.200 1.00 0.00 C ATOM 391 CD GLN A 23 11.526 -1.059 4.582 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.457 -1.322 5.098 1.00 0.00 O ATOM 393 NE2 GLN A 23 12.380 -0.295 5.208 1.00 0.00 N ATOM 0 H GLN A 23 10.263 1.436 1.608 1.00 0.00 H new ATOM 0 HA GLN A 23 12.703 0.759 2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.301 -0.450 2.311 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.339 -1.245 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.473 -2.624 3.091 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.966 -1.707 3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 23 13.277 -0.073 4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.150 0.080 6.128 1.00 0.00 H new ATOM 402 N TYR A 24 12.841 0.588 -0.359 1.00 0.00 N ATOM 403 CA TYR A 24 13.787 0.480 -1.514 1.00 0.00 C ATOM 404 C TYR A 24 14.625 1.767 -1.576 1.00 0.00 C ATOM 405 O TYR A 24 15.821 1.715 -1.782 1.00 0.00 O ATOM 406 CB TYR A 24 12.903 0.277 -2.757 1.00 0.00 C ATOM 407 CG TYR A 24 13.603 0.749 -4.013 1.00 0.00 C ATOM 408 CD1 TYR A 24 14.640 -0.016 -4.559 1.00 0.00 C ATOM 409 CD2 TYR A 24 13.219 1.951 -4.623 1.00 0.00 C ATOM 410 CE1 TYR A 24 15.293 0.420 -5.716 1.00 0.00 C ATOM 411 CE2 TYR A 24 13.873 2.385 -5.780 1.00 0.00 C ATOM 412 CZ TYR A 24 14.910 1.619 -6.326 1.00 0.00 C ATOM 413 OH TYR A 24 15.559 2.046 -7.465 1.00 0.00 O ATOM 0 H TYR A 24 11.879 0.801 -0.622 1.00 0.00 H new ATOM 0 HA TYR A 24 14.491 -0.348 -1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.647 -0.778 -2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.967 0.822 -2.633 1.00 0.00 H new ATOM 0 HD1 TYR A 24 14.935 -0.942 -4.087 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.419 2.541 -4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 24 16.093 -0.169 -6.139 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.578 3.311 -6.252 1.00 0.00 H new ATOM 0 HH TYR A 24 15.172 2.895 -7.763 1.00 0.00 H new ATOM 423 N LEU A 25 14.000 2.905 -1.396 1.00 0.00 N ATOM 424 CA LEU A 25 14.730 4.213 -1.433 1.00 0.00 C ATOM 425 C LEU A 25 15.727 4.364 -0.274 1.00 0.00 C ATOM 426 O LEU A 25 16.584 5.226 -0.336 1.00 0.00 O ATOM 427 CB LEU A 25 13.660 5.301 -1.338 1.00 0.00 C ATOM 428 CG LEU A 25 13.634 6.141 -2.618 1.00 0.00 C ATOM 429 CD1 LEU A 25 12.430 5.734 -3.471 1.00 0.00 C ATOM 430 CD2 LEU A 25 13.526 7.624 -2.255 1.00 0.00 C ATOM 0 H LEU A 25 12.998 2.985 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 25 15.316 4.282 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.683 4.845 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.860 5.942 -0.479 1.00 0.00 H new ATOM 0 HG LEU A 25 14.552 5.972 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.411 6.332 -4.382 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.508 4.678 -3.731 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.512 5.902 -2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.508 8.221 -3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.609 7.795 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.384 7.914 -1.649 1.00 0.00 H new ATOM 442 N ALA A 26 15.638 3.560 0.759 1.00 0.00 N ATOM 443 CA ALA A 26 16.575 3.643 1.924 1.00 0.00 C ATOM 444 C ALA A 26 17.930 2.974 1.614 1.00 0.00 C ATOM 445 O ALA A 26 18.465 2.238 2.423 1.00 0.00 O ATOM 446 CB ALA A 26 15.841 2.953 3.080 1.00 0.00 C ATOM 0 H ALA A 26 14.933 2.828 0.844 1.00 0.00 H new ATOM 0 HA ALA A 26 16.823 4.675 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.467 2.974 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.906 3.475 3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.628 1.919 2.810 1.00 0.00 H new ATOM 452 N GLY A 27 18.477 3.235 0.449 1.00 0.00 N ATOM 453 CA GLY A 27 19.787 2.657 0.025 1.00 0.00 C ATOM 454 C GLY A 27 19.589 1.453 -0.900 1.00 0.00 C ATOM 455 O GLY A 27 20.370 0.522 -0.819 1.00 0.00 O ATOM 0 H GLY A 27 18.051 3.847 -0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 27 20.375 3.419 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 27 20.355 2.353 0.904 1.00 0.00 H new ATOM 459 N LEU A 28 18.582 1.456 -1.755 1.00 0.00 N ATOM 460 CA LEU A 28 18.325 0.308 -2.690 1.00 0.00 C ATOM 461 C LEU A 28 18.262 -1.024 -1.920 1.00 0.00 C ATOM 462 O LEU A 28 18.842 -2.016 -2.326 1.00 0.00 O ATOM 463 CB LEU A 28 19.472 0.338 -3.711 1.00 0.00 C ATOM 464 CG LEU A 28 18.991 -0.220 -5.055 1.00 0.00 C ATOM 465 CD1 LEU A 28 18.643 0.930 -6.003 1.00 0.00 C ATOM 466 CD2 LEU A 28 20.096 -1.075 -5.681 1.00 0.00 C ATOM 0 H LEU A 28 17.916 2.224 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 28 17.362 0.398 -3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 19.830 1.360 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 20.313 -0.250 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 28 18.104 -0.831 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.302 0.525 -6.956 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.852 1.538 -5.563 1.00 0.00 H new ATOM 0 HD13 LEU A 28 19.527 1.547 -6.166 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.752 -1.471 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.984 -0.463 -5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 28 20.340 -1.901 -5.013 1.00 0.00 H new ATOM 478 N SER A 29 17.560 -1.034 -0.810 1.00 0.00 N ATOM 479 CA SER A 29 17.433 -2.273 0.022 1.00 0.00 C ATOM 480 C SER A 29 16.321 -3.174 -0.526 1.00 0.00 C ATOM 481 O SER A 29 15.346 -2.679 -1.062 1.00 0.00 O ATOM 482 CB SER A 29 17.097 -1.805 1.442 1.00 0.00 C ATOM 483 OG SER A 29 18.061 -0.848 1.871 1.00 0.00 O ATOM 0 H SER A 29 17.063 -0.223 -0.441 1.00 0.00 H new ATOM 0 HA SER A 29 18.354 -2.856 0.007 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.099 -1.366 1.465 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.087 -2.656 2.123 1.00 0.00 H new ATOM 0 HG SER A 29 17.843 -0.549 2.778 1.00 0.00 H new ATOM 489 N THR A 30 16.475 -4.474 -0.390 1.00 0.00 N ATOM 490 CA THR A 30 15.464 -5.466 -0.882 1.00 0.00 C ATOM 491 C THR A 30 15.295 -5.322 -2.408 1.00 0.00 C ATOM 492 O THR A 30 16.260 -5.602 -3.101 1.00 0.00 O ATOM 493 CB THR A 30 14.167 -5.213 -0.083 1.00 0.00 C ATOM 494 OG1 THR A 30 14.447 -5.002 1.299 1.00 0.00 O ATOM 495 CG2 THR A 30 13.219 -6.406 -0.235 1.00 0.00 C ATOM 496 OXT THR A 30 14.235 -4.940 -2.882 1.00 0.00 O ATOM 0 H THR A 30 17.287 -4.899 0.057 1.00 0.00 H new ATOM 0 HA THR A 30 15.773 -6.499 -0.720 1.00 0.00 H new ATOM 0 HB THR A 30 13.695 -4.315 -0.482 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.609 -4.842 1.782 1.00 0.00 H new ATOM 0 HG21 THR A 30 12.306 -6.220 0.331 1.00 0.00 H new ATOM 0 HG22 THR A 30 12.971 -6.542 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 30 13.704 -7.306 0.143 1.00 0.00 H new TER 504 THR A 30