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= -0.0323 X(o=-0.032,f=-0.17) USER MOD Single : A 1 GLN N :NH3+ 152:sc= -0.102 (180deg=-0.743) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 5 GLN : amide:sc=-0.00314 X(o=-0.0031,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0.176 K(o=0.18,f=-5.4!) USER MOD Single : A 15 MET CE :methyl 163:sc= -0.0711 (180deg=-0.209) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot -29:sc= 0.178 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0201 USER MOD Single : A 29 SER OG : rot 92:sc= 0.872 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -21.762 5.276 3.664 1.00 0.00 N ATOM 2 CA GLN A 1 -20.411 4.736 4.023 1.00 0.00 C ATOM 3 C GLN A 1 -20.362 3.210 3.827 1.00 0.00 C ATOM 4 O GLN A 1 -20.272 2.452 4.775 1.00 0.00 O ATOM 5 CB GLN A 1 -20.133 5.158 5.478 1.00 0.00 C ATOM 6 CG GLN A 1 -21.192 4.640 6.466 1.00 0.00 C ATOM 7 CD GLN A 1 -21.747 5.788 7.318 1.00 0.00 C ATOM 8 OE1 GLN A 1 -21.004 6.618 7.803 1.00 0.00 O ATOM 9 NE2 GLN A 1 -23.033 5.880 7.528 1.00 0.00 N ATOM 0 H1 GLN A 1 -21.947 6.140 4.212 1.00 0.00 H new ATOM 0 H2 GLN A 1 -21.789 5.498 2.648 1.00 0.00 H new ATOM 0 H3 GLN A 1 -22.489 4.565 3.882 1.00 0.00 H new ATOM 0 HA GLN A 1 -19.635 5.138 3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -19.153 4.787 5.777 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -20.093 6.246 5.534 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -22.004 4.162 5.918 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -20.753 3.880 7.112 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -23.666 5.189 7.126 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -23.404 6.643 8.094 1.00 0.00 H new ATOM 20 N THR A 2 -20.423 2.759 2.595 1.00 0.00 N ATOM 21 CA THR A 2 -20.386 1.290 2.307 1.00 0.00 C ATOM 22 C THR A 2 -18.990 0.866 1.829 1.00 0.00 C ATOM 23 O THR A 2 -18.160 0.506 2.644 1.00 0.00 O ATOM 24 CB THR A 2 -21.518 1.061 1.290 1.00 0.00 C ATOM 25 OG1 THR A 2 -22.753 1.484 1.858 1.00 0.00 O ATOM 26 CG2 THR A 2 -21.620 -0.419 0.914 1.00 0.00 C ATOM 0 H THR A 2 -20.498 3.353 1.769 1.00 0.00 H new ATOM 0 HA THR A 2 -20.554 0.665 3.184 1.00 0.00 H new ATOM 0 HB THR A 2 -21.299 1.637 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 2 -23.476 1.341 1.212 1.00 0.00 H new ATOM 0 HG21 THR A 2 -22.427 -0.557 0.194 1.00 0.00 H new ATOM 0 HG22 THR A 2 -20.679 -0.748 0.472 1.00 0.00 H new ATOM 0 HG23 THR A 2 -21.827 -1.008 1.808 1.00 0.00 H new ATOM 34 N ASN A 3 -18.718 0.903 0.549 1.00 0.00 N ATOM 35 CA ASN A 3 -17.369 0.500 0.038 1.00 0.00 C ATOM 36 C ASN A 3 -16.285 1.556 0.301 1.00 0.00 C ATOM 37 O ASN A 3 -15.137 1.292 0.011 1.00 0.00 O ATOM 38 CB ASN A 3 -17.519 0.178 -1.459 1.00 0.00 C ATOM 39 CG ASN A 3 -17.337 1.428 -2.330 1.00 0.00 C ATOM 40 OD1 ASN A 3 -16.253 1.685 -2.812 1.00 0.00 O ATOM 41 ND2 ASN A 3 -18.349 2.221 -2.557 1.00 0.00 N ATOM 0 H ASN A 3 -19.378 1.197 -0.171 1.00 0.00 H new ATOM 0 HA ASN A 3 -17.024 -0.380 0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.784 -0.575 -1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -18.504 -0.252 -1.642 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -18.226 3.051 -3.137 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -19.262 2.010 -2.155 1.00 0.00 H new ATOM 48 N TRP A 4 -16.614 2.709 0.834 1.00 0.00 N ATOM 49 CA TRP A 4 -15.586 3.765 1.113 1.00 0.00 C ATOM 50 C TRP A 4 -14.660 3.243 2.215 1.00 0.00 C ATOM 51 O TRP A 4 -13.465 3.142 2.007 1.00 0.00 O ATOM 52 CB TRP A 4 -16.328 5.025 1.579 1.00 0.00 C ATOM 53 CG TRP A 4 -17.327 5.511 0.570 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.522 6.053 0.899 1.00 0.00 C ATOM 55 CD2 TRP A 4 -17.265 5.519 -0.891 1.00 0.00 C ATOM 56 NE1 TRP A 4 -19.199 6.392 -0.255 1.00 0.00 N ATOM 57 CE2 TRP A 4 -18.469 6.084 -1.385 1.00 0.00 C ATOM 58 CE3 TRP A 4 -16.303 5.099 -1.828 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -18.704 6.225 -2.755 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -16.537 5.241 -3.203 1.00 0.00 C ATOM 61 CH2 TRP A 4 -17.733 5.801 -3.667 1.00 0.00 C ATOM 0 H TRP A 4 -17.566 2.968 1.092 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.991 4.001 0.230 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -16.839 4.815 2.519 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.605 5.815 1.779 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.888 6.197 1.905 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -20.126 6.818 -0.271 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.376 4.663 -1.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -19.629 6.658 -3.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -15.788 4.916 -3.910 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -17.905 5.905 -4.728 1.00 0.00 H new ATOM 72 N GLN A 5 -15.214 2.904 3.356 1.00 0.00 N ATOM 73 CA GLN A 5 -14.398 2.363 4.491 1.00 0.00 C ATOM 74 C GLN A 5 -13.667 1.114 3.977 1.00 0.00 C ATOM 75 O GLN A 5 -12.498 0.919 4.256 1.00 0.00 O ATOM 76 CB GLN A 5 -15.381 1.983 5.606 1.00 0.00 C ATOM 77 CG GLN A 5 -16.039 3.238 6.191 1.00 0.00 C ATOM 78 CD GLN A 5 -15.997 3.184 7.720 1.00 0.00 C ATOM 79 OE1 GLN A 5 -17.021 3.061 8.361 1.00 0.00 O ATOM 80 NE2 GLN A 5 -14.853 3.272 8.343 1.00 0.00 N ATOM 0 H GLN A 5 -16.212 2.981 3.551 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.670 3.082 4.866 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.146 1.314 5.212 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.856 1.440 6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.522 4.129 5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.071 3.311 5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.989 3.375 7.811 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.823 3.237 9.362 1.00 0.00 H new ATOM 89 N LYS A 6 -14.362 0.289 3.220 1.00 0.00 N ATOM 90 CA LYS A 6 -13.763 -0.954 2.646 1.00 0.00 C ATOM 91 C LYS A 6 -12.658 -0.581 1.645 1.00 0.00 C ATOM 92 O LYS A 6 -11.672 -1.290 1.571 1.00 0.00 O ATOM 93 CB LYS A 6 -14.912 -1.695 1.949 1.00 0.00 C ATOM 94 CG LYS A 6 -14.470 -3.101 1.522 1.00 0.00 C ATOM 95 CD LYS A 6 -15.108 -3.471 0.178 1.00 0.00 C ATOM 96 CE LYS A 6 -15.970 -4.732 0.322 1.00 0.00 C ATOM 97 NZ LYS A 6 -15.075 -5.895 0.039 1.00 0.00 N ATOM 0 H LYS A 6 -15.341 0.434 2.974 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.306 -1.582 3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.767 -1.766 2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.239 -1.130 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.384 -3.139 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.758 -3.827 2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.720 -2.644 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.330 -3.638 -0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -16.390 -4.802 1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -16.808 -4.710 -0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.617 -6.779 0.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.695 -5.814 -0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.290 -5.903 0.721 1.00 0.00 H new ATOM 111 N LEU A 7 -12.804 0.494 0.897 1.00 0.00 N ATOM 112 CA LEU A 7 -11.755 0.903 -0.091 1.00 0.00 C ATOM 113 C LEU A 7 -10.479 1.297 0.652 1.00 0.00 C ATOM 114 O LEU A 7 -9.415 0.934 0.208 1.00 0.00 O ATOM 115 CB LEU A 7 -12.283 2.105 -0.888 1.00 0.00 C ATOM 116 CG LEU A 7 -11.316 2.450 -2.032 1.00 0.00 C ATOM 117 CD1 LEU A 7 -12.071 3.094 -3.197 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.236 3.427 -1.550 1.00 0.00 C ATOM 0 H LEU A 7 -13.616 1.110 0.933 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.530 0.077 -0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.269 1.878 -1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.399 2.965 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.850 1.522 -2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.371 3.331 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.826 2.401 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.555 4.009 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.561 3.659 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.707 4.345 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.671 2.973 -0.736 1.00 0.00 H new ATOM 130 N GLU A 8 -10.561 2.013 1.748 1.00 0.00 N ATOM 131 CA GLU A 8 -9.324 2.409 2.495 1.00 0.00 C ATOM 132 C GLU A 8 -8.615 1.143 2.997 1.00 0.00 C ATOM 133 O GLU A 8 -7.413 1.021 2.842 1.00 0.00 O ATOM 134 CB GLU A 8 -9.784 3.310 3.644 1.00 0.00 C ATOM 135 CG GLU A 8 -10.312 4.630 3.070 1.00 0.00 C ATOM 136 CD GLU A 8 -11.150 5.366 4.116 1.00 0.00 C ATOM 137 OE1 GLU A 8 -12.253 4.926 4.398 1.00 0.00 O ATOM 138 OE2 GLU A 8 -10.669 6.367 4.619 1.00 0.00 O ATOM 0 H GLU A 8 -11.435 2.342 2.159 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.609 2.947 1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.564 2.813 4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.955 3.502 4.326 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.478 5.257 2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.915 4.434 2.184 1.00 0.00 H new ATOM 145 N VAL A 9 -9.348 0.212 3.570 1.00 0.00 N ATOM 146 CA VAL A 9 -8.737 -1.065 4.070 1.00 0.00 C ATOM 147 C VAL A 9 -8.156 -1.796 2.847 1.00 0.00 C ATOM 148 O VAL A 9 -7.054 -2.310 2.895 1.00 0.00 O ATOM 149 CB VAL A 9 -9.867 -1.879 4.723 1.00 0.00 C ATOM 150 CG1 VAL A 9 -9.339 -3.229 5.221 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.459 -1.121 5.917 1.00 0.00 C ATOM 0 H VAL A 9 -10.355 0.285 3.714 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.944 -0.905 4.800 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.637 -2.038 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.152 -3.791 5.680 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.936 -3.795 4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.552 -3.063 5.957 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.257 -1.714 6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.679 -0.943 6.658 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.862 -0.167 5.578 1.00 0.00 H new ATOM 161 N PHE A 10 -8.905 -1.816 1.765 1.00 0.00 N ATOM 162 CA PHE A 10 -8.481 -2.472 0.486 1.00 0.00 C ATOM 163 C PHE A 10 -7.209 -1.771 -0.015 1.00 0.00 C ATOM 164 O PHE A 10 -6.218 -2.412 -0.308 1.00 0.00 O ATOM 165 CB PHE A 10 -9.666 -2.236 -0.467 1.00 0.00 C ATOM 166 CG PHE A 10 -9.318 -2.486 -1.918 1.00 0.00 C ATOM 167 CD1 PHE A 10 -9.288 -3.793 -2.413 1.00 0.00 C ATOM 168 CD2 PHE A 10 -9.034 -1.407 -2.769 1.00 0.00 C ATOM 169 CE1 PHE A 10 -8.974 -4.027 -3.756 1.00 0.00 C ATOM 170 CE2 PHE A 10 -8.719 -1.642 -4.113 1.00 0.00 C ATOM 171 CZ PHE A 10 -8.690 -2.952 -4.606 1.00 0.00 C ATOM 0 H PHE A 10 -9.829 -1.386 1.718 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.253 -3.534 0.579 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -10.491 -2.888 -0.180 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -10.016 -1.210 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.507 -4.623 -1.758 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.058 -0.397 -2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.951 -5.037 -4.137 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.498 -0.813 -4.769 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.448 -3.133 -5.643 1.00 0.00 H new ATOM 181 N TRP A 11 -7.261 -0.463 -0.100 1.00 0.00 N ATOM 182 CA TRP A 11 -6.112 0.370 -0.567 1.00 0.00 C ATOM 183 C TRP A 11 -4.868 0.136 0.290 1.00 0.00 C ATOM 184 O TRP A 11 -3.794 0.056 -0.267 1.00 0.00 O ATOM 185 CB TRP A 11 -6.548 1.833 -0.431 1.00 0.00 C ATOM 186 CG TRP A 11 -5.978 2.654 -1.537 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.145 2.383 -2.847 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.166 3.860 -1.462 1.00 0.00 C ATOM 189 NE1 TRP A 11 -5.489 3.342 -3.591 1.00 0.00 N ATOM 190 CE2 TRP A 11 -4.871 4.276 -2.784 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.663 4.624 -0.395 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.103 5.415 -3.035 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.891 5.767 -0.645 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.611 6.163 -1.960 1.00 0.00 C ATOM 0 H TRP A 11 -8.088 0.080 0.146 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.856 0.110 -1.594 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.636 1.897 -0.446 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.219 2.229 0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.702 1.550 -3.249 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.464 3.359 -4.611 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.872 4.329 0.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.891 5.716 -4.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.509 6.347 0.182 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.016 7.045 -2.143 1.00 0.00 H new ATOM 205 N ALA A 12 -5.004 0.033 1.595 1.00 0.00 N ATOM 206 CA ALA A 12 -3.818 -0.194 2.484 1.00 0.00 C ATOM 207 C ALA A 12 -2.977 -1.382 1.996 1.00 0.00 C ATOM 208 O ALA A 12 -1.767 -1.331 2.071 1.00 0.00 O ATOM 209 CB ALA A 12 -4.352 -0.460 3.893 1.00 0.00 C ATOM 0 H ALA A 12 -5.896 0.098 2.085 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.168 0.681 2.473 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.517 -0.631 4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.926 0.402 4.233 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.994 -1.341 3.879 1.00 0.00 H new ATOM 215 N LYS A 13 -3.599 -2.425 1.495 1.00 0.00 N ATOM 216 CA LYS A 13 -2.842 -3.616 0.986 1.00 0.00 C ATOM 217 C LYS A 13 -1.953 -3.167 -0.188 1.00 0.00 C ATOM 218 O LYS A 13 -0.783 -3.500 -0.245 1.00 0.00 O ATOM 219 CB LYS A 13 -3.926 -4.609 0.541 1.00 0.00 C ATOM 220 CG LYS A 13 -3.319 -5.910 0.008 1.00 0.00 C ATOM 221 CD LYS A 13 -4.364 -6.622 -0.858 1.00 0.00 C ATOM 222 CE LYS A 13 -3.695 -7.679 -1.744 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.781 -8.972 -1.002 1.00 0.00 N ATOM 0 H LYS A 13 -4.613 -2.502 1.416 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.185 -4.072 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.583 -4.832 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.543 -4.152 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.425 -5.697 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.014 -6.551 0.835 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.113 -7.093 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.886 -5.895 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.198 -7.751 -2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.657 -7.416 -1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.338 -9.726 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.286 -8.883 -0.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.779 -9.209 -0.831 1.00 0.00 H new ATOM 237 N HIS A 14 -2.510 -2.406 -1.104 1.00 0.00 N ATOM 238 CA HIS A 14 -1.750 -1.891 -2.293 1.00 0.00 C ATOM 239 C HIS A 14 -0.764 -0.818 -1.818 1.00 0.00 C ATOM 240 O HIS A 14 0.402 -0.848 -2.160 1.00 0.00 O ATOM 241 CB HIS A 14 -2.766 -1.234 -3.240 1.00 0.00 C ATOM 242 CG HIS A 14 -3.879 -2.178 -3.593 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.764 -3.190 -4.531 1.00 0.00 N ATOM 244 CD2 HIS A 14 -5.154 -2.253 -3.105 1.00 0.00 C ATOM 245 CE1 HIS A 14 -4.946 -3.829 -4.576 1.00 0.00 C ATOM 246 NE2 HIS A 14 -5.830 -3.298 -3.727 1.00 0.00 N ATOM 0 H HIS A 14 -3.486 -2.113 -1.076 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.212 -2.697 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.179 -0.342 -2.770 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.260 -0.910 -4.149 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.572 -1.601 -2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.155 -4.670 -5.221 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.793 -3.595 -3.569 1.00 0.00 H new ATOM 254 N MET A 15 -1.250 0.116 -1.032 1.00 0.00 N ATOM 255 CA MET A 15 -0.411 1.229 -0.487 1.00 0.00 C ATOM 256 C MET A 15 0.761 0.663 0.326 1.00 0.00 C ATOM 257 O MET A 15 1.874 1.131 0.173 1.00 0.00 O ATOM 258 CB MET A 15 -1.352 2.085 0.373 1.00 0.00 C ATOM 259 CG MET A 15 -1.275 3.556 -0.043 1.00 0.00 C ATOM 260 SD MET A 15 0.424 4.167 0.116 1.00 0.00 S ATOM 261 CE MET A 15 0.685 4.617 -1.618 1.00 0.00 C ATOM 0 H MET A 15 -2.226 0.151 -0.738 1.00 0.00 H new ATOM 0 HA MET A 15 0.035 1.833 -1.277 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.376 1.725 0.269 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.084 1.985 1.425 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.614 3.668 -1.073 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.943 4.152 0.579 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.543 5.285 -1.695 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.872 3.717 -2.203 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.202 5.121 -2.001 1.00 0.00 H new ATOM 271 N TRP A 16 0.541 -0.330 1.163 1.00 0.00 N ATOM 272 CA TRP A 16 1.669 -0.913 1.956 1.00 0.00 C ATOM 273 C TRP A 16 2.659 -1.560 0.983 1.00 0.00 C ATOM 274 O TRP A 16 3.847 -1.541 1.237 1.00 0.00 O ATOM 275 CB TRP A 16 1.104 -1.937 2.951 1.00 0.00 C ATOM 276 CG TRP A 16 1.927 -1.916 4.203 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.401 -3.003 4.853 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.380 -0.760 4.965 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.115 -2.589 5.964 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.131 -1.213 6.075 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.208 0.622 4.794 1.00 0.00 C ATOM 282 CZ2 TRP A 16 3.693 -0.314 6.987 1.00 0.00 C ATOM 283 CZ3 TRP A 16 2.770 1.527 5.704 1.00 0.00 C ATOM 284 CH2 TRP A 16 3.511 1.061 6.798 1.00 0.00 C ATOM 0 H TRP A 16 -0.370 -0.758 1.328 1.00 0.00 H new ATOM 0 HA TRP A 16 2.191 -0.143 2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.065 -1.703 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.116 -2.934 2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.247 -4.029 4.553 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.573 -3.222 6.620 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.638 0.991 3.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.262 -0.677 7.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.631 2.589 5.562 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.942 1.763 7.496 1.00 0.00 H new ATOM 295 N ASN A 17 2.185 -2.104 -0.119 1.00 0.00 N ATOM 296 CA ASN A 17 3.100 -2.731 -1.120 1.00 0.00 C ATOM 297 C ASN A 17 3.993 -1.622 -1.702 1.00 0.00 C ATOM 298 O ASN A 17 5.141 -1.867 -2.018 1.00 0.00 O ATOM 299 CB ASN A 17 2.215 -3.381 -2.189 1.00 0.00 C ATOM 300 CG ASN A 17 2.990 -4.512 -2.866 1.00 0.00 C ATOM 301 OD1 ASN A 17 3.683 -4.288 -3.838 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.911 -5.725 -2.394 1.00 0.00 N ATOM 0 H ASN A 17 1.196 -2.138 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 17 3.748 -3.493 -0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.303 -3.770 -1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.912 -2.639 -2.928 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.430 -6.481 -2.841 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.330 -5.918 -1.578 1.00 0.00 H new ATOM 309 N PHE A 18 3.482 -0.412 -1.824 1.00 0.00 N ATOM 310 CA PHE A 18 4.295 0.725 -2.358 1.00 0.00 C ATOM 311 C PHE A 18 5.406 0.974 -1.324 1.00 0.00 C ATOM 312 O PHE A 18 6.564 1.099 -1.673 1.00 0.00 O ATOM 313 CB PHE A 18 3.343 1.927 -2.468 1.00 0.00 C ATOM 314 CG PHE A 18 4.110 3.168 -2.867 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.527 3.354 -4.191 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.403 4.136 -1.899 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.238 4.507 -4.543 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.113 5.288 -2.252 1.00 0.00 C ATOM 319 CZ PHE A 18 5.531 5.474 -3.575 1.00 0.00 C ATOM 0 H PHE A 18 2.525 -0.167 -1.572 1.00 0.00 H new ATOM 0 HA PHE A 18 4.744 0.538 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.566 1.719 -3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.842 2.092 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.300 2.609 -4.939 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.080 3.993 -0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.561 4.651 -5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.339 6.034 -1.504 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.079 6.363 -3.848 1.00 0.00 H new ATOM 329 N ILE A 19 5.043 1.029 -0.060 1.00 0.00 N ATOM 330 CA ILE A 19 6.033 1.250 1.042 1.00 0.00 C ATOM 331 C ILE A 19 7.000 0.053 1.094 1.00 0.00 C ATOM 332 O ILE A 19 8.186 0.254 1.273 1.00 0.00 O ATOM 333 CB ILE A 19 5.193 1.423 2.325 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.770 2.892 2.457 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.965 1.029 3.592 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.314 3.070 2.026 1.00 0.00 C ATOM 0 H ILE A 19 4.079 0.927 0.258 1.00 0.00 H new ATOM 0 HA ILE A 19 6.659 2.131 0.902 1.00 0.00 H new ATOM 0 HB ILE A 19 4.329 0.764 2.235 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.893 3.221 3.489 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.417 3.519 1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.328 1.170 4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.263 -0.017 3.526 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.853 1.654 3.686 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.030 4.118 2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.202 2.761 0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.670 2.458 2.658 1.00 0.00 H new ATOM 348 N SER A 20 6.516 -1.162 0.935 1.00 0.00 N ATOM 349 CA SER A 20 7.411 -2.362 0.971 1.00 0.00 C ATOM 350 C SER A 20 8.402 -2.353 -0.204 1.00 0.00 C ATOM 351 O SER A 20 9.516 -2.810 -0.032 1.00 0.00 O ATOM 352 CB SER A 20 6.508 -3.606 0.987 1.00 0.00 C ATOM 353 OG SER A 20 5.951 -3.868 -0.297 1.00 0.00 O ATOM 0 H SER A 20 5.530 -1.371 0.781 1.00 0.00 H new ATOM 0 HA SER A 20 8.033 -2.360 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.085 -4.470 1.317 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.705 -3.464 1.710 1.00 0.00 H new ATOM 0 HG SER A 20 5.851 -3.026 -0.788 1.00 0.00 H new ATOM 359 N GLY A 21 8.035 -1.845 -1.362 1.00 0.00 N ATOM 360 CA GLY A 21 8.974 -1.805 -2.530 1.00 0.00 C ATOM 361 C GLY A 21 10.134 -0.859 -2.193 1.00 0.00 C ATOM 362 O GLY A 21 11.291 -1.214 -2.338 1.00 0.00 O ATOM 0 H GLY A 21 7.112 -1.452 -1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.351 -2.804 -2.746 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.452 -1.461 -3.423 1.00 0.00 H new ATOM 366 N ILE A 22 9.813 0.332 -1.734 1.00 0.00 N ATOM 367 CA ILE A 22 10.863 1.334 -1.360 1.00 0.00 C ATOM 368 C ILE A 22 11.675 0.757 -0.187 1.00 0.00 C ATOM 369 O ILE A 22 12.890 0.815 -0.206 1.00 0.00 O ATOM 370 CB ILE A 22 10.099 2.631 -1.017 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.909 3.464 -2.292 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.848 3.490 0.010 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.511 3.248 -2.873 1.00 0.00 C ATOM 0 H ILE A 22 8.854 0.654 -1.602 1.00 0.00 H new ATOM 0 HA ILE A 22 11.581 1.553 -2.150 1.00 0.00 H new ATOM 0 HB ILE A 22 9.140 2.338 -0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.056 4.520 -2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.662 3.187 -3.030 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.272 4.391 0.220 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.982 2.922 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.823 3.767 -0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.396 3.847 -3.776 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.377 2.194 -3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.762 3.549 -2.140 1.00 0.00 H new ATOM 385 N GLN A 23 11.013 0.204 0.808 1.00 0.00 N ATOM 386 CA GLN A 23 11.722 -0.393 1.988 1.00 0.00 C ATOM 387 C GLN A 23 12.633 -1.545 1.542 1.00 0.00 C ATOM 388 O GLN A 23 13.746 -1.670 2.019 1.00 0.00 O ATOM 389 CB GLN A 23 10.633 -0.891 2.948 1.00 0.00 C ATOM 390 CG GLN A 23 11.092 -0.759 4.405 1.00 0.00 C ATOM 391 CD GLN A 23 10.198 0.240 5.150 1.00 0.00 C ATOM 392 OE1 GLN A 23 8.995 0.073 5.201 1.00 0.00 O ATOM 393 NE2 GLN A 23 10.726 1.280 5.735 1.00 0.00 N ATOM 0 H GLN A 23 9.996 0.141 0.851 1.00 0.00 H new ATOM 0 HA GLN A 23 12.361 0.342 2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.718 -0.318 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.397 -1.932 2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.053 -1.731 4.896 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.129 -0.426 4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.734 1.429 5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.130 1.944 6.230 1.00 0.00 H new ATOM 402 N TYR A 24 12.157 -2.365 0.634 1.00 0.00 N ATOM 403 CA TYR A 24 12.947 -3.526 0.108 1.00 0.00 C ATOM 404 C TYR A 24 14.252 -3.014 -0.516 1.00 0.00 C ATOM 405 O TYR A 24 15.300 -3.583 -0.275 1.00 0.00 O ATOM 406 CB TYR A 24 12.054 -4.220 -0.935 1.00 0.00 C ATOM 407 CG TYR A 24 12.862 -5.140 -1.825 1.00 0.00 C ATOM 408 CD1 TYR A 24 13.374 -6.343 -1.324 1.00 0.00 C ATOM 409 CD2 TYR A 24 13.098 -4.782 -3.158 1.00 0.00 C ATOM 410 CE1 TYR A 24 14.121 -7.185 -2.155 1.00 0.00 C ATOM 411 CE2 TYR A 24 13.844 -5.624 -3.989 1.00 0.00 C ATOM 412 CZ TYR A 24 14.356 -6.826 -3.488 1.00 0.00 C ATOM 413 OH TYR A 24 15.090 -7.653 -4.315 1.00 0.00 O ATOM 0 H TYR A 24 11.227 -2.275 0.224 1.00 0.00 H new ATOM 0 HA TYR A 24 13.222 -4.229 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.276 -4.791 -0.429 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.552 -3.469 -1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.192 -6.621 -0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.703 -3.854 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.517 -8.112 -1.768 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.025 -5.347 -5.017 1.00 0.00 H new ATOM 0 HH TYR A 24 15.155 -7.251 -5.206 1.00 0.00 H new ATOM 423 N LEU A 25 14.188 -1.960 -1.299 1.00 0.00 N ATOM 424 CA LEU A 25 15.419 -1.398 -1.941 1.00 0.00 C ATOM 425 C LEU A 25 16.380 -0.888 -0.862 1.00 0.00 C ATOM 426 O LEU A 25 17.574 -1.094 -0.973 1.00 0.00 O ATOM 427 CB LEU A 25 14.962 -0.261 -2.863 1.00 0.00 C ATOM 428 CG LEU A 25 14.966 -0.737 -4.319 1.00 0.00 C ATOM 429 CD1 LEU A 25 13.617 -1.371 -4.665 1.00 0.00 C ATOM 430 CD2 LEU A 25 15.216 0.455 -5.246 1.00 0.00 C ATOM 0 H LEU A 25 13.326 -1.462 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 25 15.952 -2.155 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.962 0.067 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.623 0.598 -2.750 1.00 0.00 H new ATOM 0 HG LEU A 25 15.756 -1.477 -4.449 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.628 -1.707 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.437 -2.223 -4.010 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.824 -0.635 -4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.219 0.116 -6.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.427 1.195 -5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.180 0.904 -5.009 1.00 0.00 H new ATOM 442 N ALA A 26 15.870 -0.243 0.165 1.00 0.00 N ATOM 443 CA ALA A 26 16.739 0.278 1.269 1.00 0.00 C ATOM 444 C ALA A 26 17.486 -0.896 1.921 1.00 0.00 C ATOM 445 O ALA A 26 18.664 -0.786 2.210 1.00 0.00 O ATOM 446 CB ALA A 26 15.804 0.957 2.276 1.00 0.00 C ATOM 0 H ALA A 26 14.875 -0.054 0.284 1.00 0.00 H new ATOM 0 HA ALA A 26 17.484 0.986 0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.389 1.356 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.269 1.770 1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.087 0.229 2.656 1.00 0.00 H new ATOM 452 N GLY A 27 16.814 -2.005 2.139 1.00 0.00 N ATOM 453 CA GLY A 27 17.455 -3.205 2.758 1.00 0.00 C ATOM 454 C GLY A 27 18.356 -3.917 1.737 1.00 0.00 C ATOM 455 O GLY A 27 19.358 -4.495 2.114 1.00 0.00 O ATOM 0 H GLY A 27 15.828 -2.127 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 27 18.044 -2.904 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.688 -3.891 3.116 1.00 0.00 H new ATOM 459 N LEU A 28 18.015 -3.877 0.465 1.00 0.00 N ATOM 460 CA LEU A 28 18.840 -4.543 -0.589 1.00 0.00 C ATOM 461 C LEU A 28 19.751 -3.510 -1.276 1.00 0.00 C ATOM 462 O LEU A 28 19.861 -3.482 -2.490 1.00 0.00 O ATOM 463 CB LEU A 28 17.823 -5.161 -1.560 1.00 0.00 C ATOM 464 CG LEU A 28 18.444 -6.356 -2.293 1.00 0.00 C ATOM 465 CD1 LEU A 28 17.822 -7.662 -1.789 1.00 0.00 C ATOM 466 CD2 LEU A 28 18.196 -6.219 -3.799 1.00 0.00 C ATOM 0 H LEU A 28 17.184 -3.401 0.112 1.00 0.00 H new ATOM 0 HA LEU A 28 19.506 -5.308 -0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.937 -5.482 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.498 -4.412 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 28 19.517 -6.374 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.269 -8.505 -2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 18.006 -7.763 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.748 -7.648 -1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.638 -7.069 -4.319 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.123 -6.194 -3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 18.650 -5.296 -4.160 1.00 0.00 H new ATOM 478 N SER A 29 20.402 -2.667 -0.506 1.00 0.00 N ATOM 479 CA SER A 29 21.313 -1.632 -1.091 1.00 0.00 C ATOM 480 C SER A 29 22.596 -2.304 -1.596 1.00 0.00 C ATOM 481 O SER A 29 23.322 -2.915 -0.832 1.00 0.00 O ATOM 482 CB SER A 29 21.628 -0.638 0.030 1.00 0.00 C ATOM 483 OG SER A 29 20.498 0.196 0.255 1.00 0.00 O ATOM 0 H SER A 29 20.339 -2.653 0.512 1.00 0.00 H new ATOM 0 HA SER A 29 20.851 -1.121 -1.936 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.886 -1.174 0.944 1.00 0.00 H new ATOM 0 HB3 SER A 29 22.493 -0.032 -0.239 1.00 0.00 H new ATOM 0 HG SER A 29 19.937 -0.195 0.957 1.00 0.00 H new ATOM 489 N THR A 30 22.860 -2.190 -2.873 1.00 0.00 N ATOM 490 CA THR A 30 24.079 -2.803 -3.491 1.00 0.00 C ATOM 491 C THR A 30 24.471 -2.083 -4.794 1.00 0.00 C ATOM 492 O THR A 30 23.603 -1.538 -5.462 1.00 0.00 O ATOM 493 CB THR A 30 23.730 -4.286 -3.721 1.00 0.00 C ATOM 494 OG1 THR A 30 24.874 -5.006 -4.171 1.00 0.00 O ATOM 495 CG2 THR A 30 22.592 -4.450 -4.736 1.00 0.00 C ATOM 496 OXT THR A 30 25.649 -2.093 -5.106 1.00 0.00 O ATOM 0 H THR A 30 22.267 -1.685 -3.531 1.00 0.00 H new ATOM 0 HA THR A 30 24.951 -2.708 -2.844 1.00 0.00 H new ATOM 0 HB THR A 30 23.398 -4.690 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 30 24.635 -5.946 -4.311 1.00 0.00 H new ATOM 0 HG21 THR A 30 22.375 -5.510 -4.871 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.701 -3.941 -4.369 1.00 0.00 H new ATOM 0 HG23 THR A 30 22.890 -4.016 -5.690 1.00 0.00 H new TER 504 THR A 30