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 180:sc= -0.0554 USER MOD Set 1.2: A 3 ASN : amide:sc= 0 X(o=-0.055,f=-0.055) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 131:sc= 0.029 (180deg=-0.0575) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0.00632 K(o=0.0063,f=-6.7!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0107 K(o=-0.011,f=-1.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 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= 0.00787 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.105 -4.850 -3.905 1.00 0.00 N ATOM 2 CA GLN A 1 20.729 -4.865 -3.313 1.00 0.00 C ATOM 3 C GLN A 1 20.778 -5.139 -1.803 1.00 0.00 C ATOM 4 O GLN A 1 21.683 -5.791 -1.316 1.00 0.00 O ATOM 5 CB GLN A 1 19.925 -5.937 -4.067 1.00 0.00 C ATOM 6 CG GLN A 1 20.485 -7.351 -3.845 1.00 0.00 C ATOM 7 CD GLN A 1 19.332 -8.330 -3.611 1.00 0.00 C ATOM 8 OE1 GLN A 1 18.956 -9.060 -4.503 1.00 0.00 O ATOM 9 NE2 GLN A 1 18.745 -8.382 -2.445 1.00 0.00 N ATOM 0 H1 GLN A 1 22.125 -5.453 -4.752 1.00 0.00 H new ATOM 0 H2 GLN A 1 22.360 -3.876 -4.167 1.00 0.00 H new ATOM 0 H3 GLN A 1 22.787 -5.211 -3.208 1.00 0.00 H new ATOM 0 HA GLN A 1 20.249 -3.893 -3.423 1.00 0.00 H new ATOM 0 HB2 GLN A 1 18.886 -5.905 -3.740 1.00 0.00 H new ATOM 0 HB3 GLN A 1 19.931 -5.710 -5.133 1.00 0.00 H new ATOM 0 HG2 GLN A 1 21.069 -7.662 -4.711 1.00 0.00 H new ATOM 0 HG3 GLN A 1 21.159 -7.356 -2.988 1.00 0.00 H new ATOM 0 HE21 GLN A 1 19.056 -7.771 -1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 1 17.976 -9.034 -2.290 1.00 0.00 H new ATOM 20 N THR A 2 19.806 -4.635 -1.077 1.00 0.00 N ATOM 21 CA THR A 2 19.743 -4.830 0.407 1.00 0.00 C ATOM 22 C THR A 2 18.317 -4.563 0.925 1.00 0.00 C ATOM 23 O THR A 2 17.409 -5.291 0.570 1.00 0.00 O ATOM 24 CB THR A 2 20.843 -3.913 0.995 1.00 0.00 C ATOM 25 OG1 THR A 2 20.744 -3.858 2.413 1.00 0.00 O ATOM 26 CG2 THR A 2 20.780 -2.485 0.434 1.00 0.00 C ATOM 0 H THR A 2 19.038 -4.085 -1.461 1.00 0.00 H new ATOM 0 HA THR A 2 19.941 -5.855 0.721 1.00 0.00 H new ATOM 0 HB THR A 2 21.798 -4.350 0.702 1.00 0.00 H new ATOM 0 HG1 THR A 2 21.448 -3.276 2.768 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.573 -1.884 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.910 -2.513 -0.648 1.00 0.00 H new ATOM 0 HG23 THR A 2 19.812 -2.043 0.672 1.00 0.00 H new ATOM 34 N ASN A 3 18.114 -3.555 1.740 1.00 0.00 N ATOM 35 CA ASN A 3 16.756 -3.226 2.294 1.00 0.00 C ATOM 36 C ASN A 3 15.763 -2.679 1.254 1.00 0.00 C ATOM 37 O ASN A 3 14.631 -2.398 1.607 1.00 0.00 O ATOM 38 CB ASN A 3 16.975 -2.218 3.428 1.00 0.00 C ATOM 39 CG ASN A 3 17.180 -2.972 4.745 1.00 0.00 C ATOM 40 OD1 ASN A 3 16.238 -3.197 5.477 1.00 0.00 O ATOM 41 ND2 ASN A 3 18.372 -3.380 5.084 1.00 0.00 N ATOM 0 H ASN A 3 18.854 -2.927 2.054 1.00 0.00 H new ATOM 0 HA ASN A 3 16.291 -4.147 2.647 1.00 0.00 H new ATOM 0 HB2 ASN A 3 17.844 -1.595 3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.117 -1.551 3.508 1.00 0.00 H new ATOM 0 HD21 ASN A 3 18.508 -3.885 5.960 1.00 0.00 H new ATOM 0 HD22 ASN A 3 19.168 -3.194 4.473 1.00 0.00 H new ATOM 48 N TRP A 4 16.154 -2.535 0.006 1.00 0.00 N ATOM 49 CA TRP A 4 15.222 -2.017 -1.049 1.00 0.00 C ATOM 50 C TRP A 4 14.043 -2.987 -1.147 1.00 0.00 C ATOM 51 O TRP A 4 12.906 -2.562 -1.154 1.00 0.00 O ATOM 52 CB TRP A 4 16.013 -1.975 -2.360 1.00 0.00 C ATOM 53 CG TRP A 4 16.905 -0.774 -2.366 1.00 0.00 C ATOM 54 CD1 TRP A 4 18.252 -0.815 -2.471 1.00 0.00 C ATOM 55 CD2 TRP A 4 16.543 0.635 -2.261 1.00 0.00 C ATOM 56 NE1 TRP A 4 18.742 0.476 -2.439 1.00 0.00 N ATOM 57 CE2 TRP A 4 17.730 1.406 -2.311 1.00 0.00 C ATOM 58 CE3 TRP A 4 15.318 1.313 -2.129 1.00 0.00 C ATOM 59 CZ2 TRP A 4 17.700 2.802 -2.232 1.00 0.00 C ATOM 60 CZ3 TRP A 4 15.285 2.712 -2.051 1.00 0.00 C ATOM 61 CH2 TRP A 4 16.471 3.456 -2.102 1.00 0.00 C ATOM 0 H TRP A 4 17.091 -2.758 -0.329 1.00 0.00 H new ATOM 0 HA TRP A 4 14.838 -1.022 -0.823 1.00 0.00 H new ATOM 0 HB2 TRP A 4 16.607 -2.883 -2.468 1.00 0.00 H new ATOM 0 HB3 TRP A 4 15.330 -1.938 -3.208 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.848 -1.711 -2.565 1.00 0.00 H new ATOM 0 HE1 TRP A 4 19.732 0.713 -2.502 1.00 0.00 H new ATOM 0 HE3 TRP A 4 14.396 0.752 -2.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 18.618 3.370 -2.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 14.338 3.221 -1.951 1.00 0.00 H new ATOM 0 HH2 TRP A 4 16.436 4.534 -2.041 1.00 0.00 H new ATOM 72 N GLN A 5 14.333 -4.267 -1.200 1.00 0.00 N ATOM 73 CA GLN A 5 13.273 -5.325 -1.273 1.00 0.00 C ATOM 74 C GLN A 5 12.322 -5.126 -0.079 1.00 0.00 C ATOM 75 O GLN A 5 11.115 -5.193 -0.228 1.00 0.00 O ATOM 76 CB GLN A 5 14.016 -6.666 -1.164 1.00 0.00 C ATOM 77 CG GLN A 5 14.030 -7.387 -2.515 1.00 0.00 C ATOM 78 CD GLN A 5 13.251 -8.701 -2.413 1.00 0.00 C ATOM 79 OE1 GLN A 5 13.837 -9.763 -2.354 1.00 0.00 O ATOM 80 NE2 GLN A 5 11.946 -8.688 -2.390 1.00 0.00 N ATOM 0 H GLN A 5 15.286 -4.631 -1.196 1.00 0.00 H new ATOM 0 HA GLN A 5 12.686 -5.286 -2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 5 15.038 -6.495 -0.827 1.00 0.00 H new ATOM 0 HB3 GLN A 5 13.534 -7.295 -0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 5 13.588 -6.750 -3.281 1.00 0.00 H new ATOM 0 HG3 GLN A 5 15.057 -7.586 -2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.444 -7.802 -2.439 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.428 -9.564 -2.323 1.00 0.00 H new ATOM 89 N LYS A 6 12.875 -4.867 1.090 1.00 0.00 N ATOM 90 CA LYS A 6 12.061 -4.638 2.327 1.00 0.00 C ATOM 91 C LYS A 6 11.290 -3.315 2.194 1.00 0.00 C ATOM 92 O LYS A 6 10.142 -3.246 2.589 1.00 0.00 O ATOM 93 CB LYS A 6 13.053 -4.568 3.498 1.00 0.00 C ATOM 94 CG LYS A 6 13.284 -5.962 4.090 1.00 0.00 C ATOM 95 CD LYS A 6 12.486 -6.119 5.389 1.00 0.00 C ATOM 96 CE LYS A 6 12.476 -7.591 5.820 1.00 0.00 C ATOM 97 NZ LYS A 6 11.739 -7.642 7.118 1.00 0.00 N ATOM 0 H LYS A 6 13.882 -4.804 1.237 1.00 0.00 H new ATOM 0 HA LYS A 6 11.334 -5.435 2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.000 -4.150 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.669 -3.899 4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.981 -6.725 3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.346 -6.112 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.927 -5.504 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.465 -5.766 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.987 -8.212 5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.492 -7.970 5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.702 -8.624 7.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.230 -7.051 7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.771 -7.286 6.982 1.00 0.00 H new ATOM 111 N LEU A 7 11.911 -2.291 1.646 1.00 0.00 N ATOM 112 CA LEU A 7 11.254 -0.956 1.462 1.00 0.00 C ATOM 113 C LEU A 7 10.070 -1.071 0.492 1.00 0.00 C ATOM 114 O LEU A 7 9.080 -0.397 0.693 1.00 0.00 O ATOM 115 CB LEU A 7 12.331 -0.019 0.896 1.00 0.00 C ATOM 116 CG LEU A 7 11.791 1.412 0.754 1.00 0.00 C ATOM 117 CD1 LEU A 7 12.851 2.421 1.207 1.00 0.00 C ATOM 118 CD2 LEU A 7 11.432 1.690 -0.710 1.00 0.00 C ATOM 0 H LEU A 7 12.873 -2.330 1.310 1.00 0.00 H new ATOM 0 HA LEU A 7 10.859 -0.575 2.404 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.201 -0.020 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.663 -0.385 -0.075 1.00 0.00 H new ATOM 0 HG LEU A 7 10.902 1.513 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.459 3.433 1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.106 2.237 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.743 2.313 0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.050 2.706 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.321 1.578 -1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.669 0.984 -1.038 1.00 0.00 H new ATOM 130 N GLU A 8 10.154 -1.897 -0.528 1.00 0.00 N ATOM 131 CA GLU A 8 9.025 -2.052 -1.502 1.00 0.00 C ATOM 132 C GLU A 8 7.861 -2.758 -0.790 1.00 0.00 C ATOM 133 O GLU A 8 6.726 -2.333 -0.902 1.00 0.00 O ATOM 134 CB GLU A 8 9.563 -2.879 -2.678 1.00 0.00 C ATOM 135 CG GLU A 8 10.710 -2.142 -3.386 1.00 0.00 C ATOM 136 CD GLU A 8 10.177 -1.100 -4.374 1.00 0.00 C ATOM 137 OE1 GLU A 8 9.829 -0.015 -3.937 1.00 0.00 O ATOM 138 OE2 GLU A 8 10.129 -1.407 -5.552 1.00 0.00 O ATOM 0 H GLU A 8 10.969 -2.477 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 8 8.655 -1.096 -1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.914 -3.846 -2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.759 -3.076 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.343 -1.653 -2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.335 -2.861 -3.915 1.00 0.00 H new ATOM 145 N VAL A 9 8.142 -3.812 -0.051 1.00 0.00 N ATOM 146 CA VAL A 9 7.076 -4.556 0.701 1.00 0.00 C ATOM 147 C VAL A 9 6.483 -3.566 1.721 1.00 0.00 C ATOM 148 O VAL A 9 5.282 -3.505 1.911 1.00 0.00 O ATOM 149 CB VAL A 9 7.785 -5.745 1.377 1.00 0.00 C ATOM 150 CG1 VAL A 9 6.858 -6.468 2.361 1.00 0.00 C ATOM 151 CG2 VAL A 9 8.234 -6.755 0.316 1.00 0.00 C ATOM 0 H VAL A 9 9.081 -4.193 0.063 1.00 0.00 H new ATOM 0 HA VAL A 9 6.264 -4.935 0.080 1.00 0.00 H new ATOM 0 HB VAL A 9 8.642 -5.346 1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.392 -7.301 2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.537 -5.773 3.136 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.985 -6.845 1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.735 -7.593 0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.364 -7.119 -0.231 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.923 -6.272 -0.377 1.00 0.00 H new ATOM 161 N PHE A 10 7.345 -2.794 2.349 1.00 0.00 N ATOM 162 CA PHE A 10 6.943 -1.765 3.357 1.00 0.00 C ATOM 163 C PHE A 10 6.036 -0.757 2.636 1.00 0.00 C ATOM 164 O PHE A 10 4.893 -0.592 3.016 1.00 0.00 O ATOM 165 CB PHE A 10 8.279 -1.145 3.809 1.00 0.00 C ATOM 166 CG PHE A 10 8.118 0.190 4.503 1.00 0.00 C ATOM 167 CD1 PHE A 10 7.835 0.240 5.873 1.00 0.00 C ATOM 168 CD2 PHE A 10 8.262 1.379 3.775 1.00 0.00 C ATOM 169 CE1 PHE A 10 7.695 1.475 6.515 1.00 0.00 C ATOM 170 CE2 PHE A 10 8.122 2.614 4.418 1.00 0.00 C ATOM 171 CZ PHE A 10 7.839 2.663 5.788 1.00 0.00 C ATOM 0 H PHE A 10 8.352 -2.842 2.193 1.00 0.00 H new ATOM 0 HA PHE A 10 6.390 -2.141 4.218 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.783 -1.838 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.925 -1.019 2.940 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.725 -0.676 6.435 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.481 1.342 2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.476 1.512 7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.232 3.530 3.857 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.732 3.616 6.284 1.00 0.00 H new ATOM 181 N TRP A 11 6.553 -0.113 1.611 1.00 0.00 N ATOM 182 CA TRP A 11 5.785 0.895 0.808 1.00 0.00 C ATOM 183 C TRP A 11 4.461 0.297 0.329 1.00 0.00 C ATOM 184 O TRP A 11 3.432 0.913 0.504 1.00 0.00 O ATOM 185 CB TRP A 11 6.625 1.223 -0.432 1.00 0.00 C ATOM 186 CG TRP A 11 6.708 2.691 -0.706 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.812 3.264 -1.225 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.737 3.768 -0.518 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.598 4.619 -1.366 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.335 4.981 -0.945 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.422 3.826 -0.027 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.650 6.197 -0.885 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.730 5.042 0.035 1.00 0.00 C ATOM 194 CH2 TRP A 11 4.342 6.227 -0.393 1.00 0.00 C ATOM 0 H TRP A 11 7.511 -0.252 1.289 1.00 0.00 H new ATOM 0 HA TRP A 11 5.583 1.776 1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.631 0.826 -0.299 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.196 0.720 -1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.721 2.744 -1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.288 5.273 -1.736 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.938 2.920 0.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.128 7.107 -1.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.719 5.066 0.415 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.804 7.162 -0.343 1.00 0.00 H new ATOM 205 N ALA A 12 4.489 -0.876 -0.264 1.00 0.00 N ATOM 206 CA ALA A 12 3.233 -1.518 -0.761 1.00 0.00 C ATOM 207 C ALA A 12 2.171 -1.608 0.344 1.00 0.00 C ATOM 208 O ALA A 12 0.999 -1.511 0.047 1.00 0.00 O ATOM 209 CB ALA A 12 3.590 -2.910 -1.287 1.00 0.00 C ATOM 0 H ALA A 12 5.338 -1.418 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 12 2.804 -0.911 -1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.690 -3.401 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.312 -2.818 -2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.023 -3.503 -0.482 1.00 0.00 H new ATOM 215 N LYS A 13 2.551 -1.775 1.592 1.00 0.00 N ATOM 216 CA LYS A 13 1.546 -1.851 2.700 1.00 0.00 C ATOM 217 C LYS A 13 0.879 -0.472 2.842 1.00 0.00 C ATOM 218 O LYS A 13 -0.319 -0.391 3.030 1.00 0.00 O ATOM 219 CB LYS A 13 2.313 -2.240 3.972 1.00 0.00 C ATOM 220 CG LYS A 13 1.399 -3.041 4.907 1.00 0.00 C ATOM 221 CD LYS A 13 1.329 -4.509 4.468 1.00 0.00 C ATOM 222 CE LYS A 13 2.340 -5.358 5.250 1.00 0.00 C ATOM 223 NZ LYS A 13 3.400 -5.758 4.277 1.00 0.00 N ATOM 0 H LYS A 13 3.523 -1.862 1.890 1.00 0.00 H new ATOM 0 HA LYS A 13 0.765 -2.586 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.190 -2.832 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.672 -1.344 4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.772 -2.979 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.399 -2.608 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.322 -4.894 4.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.533 -4.584 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.767 -4.790 6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.858 -6.235 5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.114 -6.339 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.973 -6.307 3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.853 -4.907 3.887 1.00 0.00 H new ATOM 237 N HIS A 14 1.650 0.590 2.736 1.00 0.00 N ATOM 238 CA HIS A 14 1.103 1.984 2.842 1.00 0.00 C ATOM 239 C HIS A 14 0.342 2.282 1.544 1.00 0.00 C ATOM 240 O HIS A 14 -0.782 2.745 1.565 1.00 0.00 O ATOM 241 CB HIS A 14 2.289 2.959 2.912 1.00 0.00 C ATOM 242 CG HIS A 14 3.206 2.662 4.062 1.00 0.00 C ATOM 243 ND1 HIS A 14 2.941 3.016 5.373 1.00 0.00 N ATOM 244 CD2 HIS A 14 4.415 2.025 4.076 1.00 0.00 C ATOM 245 CE1 HIS A 14 3.974 2.591 6.120 1.00 0.00 C ATOM 246 NE2 HIS A 14 4.901 1.979 5.378 1.00 0.00 N ATOM 0 H HIS A 14 2.657 0.546 2.577 1.00 0.00 H new ATOM 0 HA HIS A 14 0.461 2.084 3.717 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.852 2.910 1.980 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.913 3.978 3.004 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.916 1.620 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.046 2.727 7.189 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.777 1.566 5.698 1.00 0.00 H new ATOM 254 N MET A 15 0.980 2.007 0.427 1.00 0.00 N ATOM 255 CA MET A 15 0.386 2.237 -0.927 1.00 0.00 C ATOM 256 C MET A 15 -0.923 1.450 -1.081 1.00 0.00 C ATOM 257 O MET A 15 -1.890 1.998 -1.576 1.00 0.00 O ATOM 258 CB MET A 15 1.458 1.786 -1.930 1.00 0.00 C ATOM 259 CG MET A 15 1.897 2.955 -2.814 1.00 0.00 C ATOM 260 SD MET A 15 0.602 3.369 -4.010 1.00 0.00 S ATOM 261 CE MET A 15 1.239 4.997 -4.482 1.00 0.00 C ATOM 0 H MET A 15 1.923 1.618 0.402 1.00 0.00 H new ATOM 0 HA MET A 15 0.122 3.282 -1.092 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.319 1.385 -1.394 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.066 0.981 -2.551 1.00 0.00 H new ATOM 0 HG2 MET A 15 2.119 3.824 -2.194 1.00 0.00 H new ATOM 0 HG3 MET A 15 2.816 2.696 -3.340 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.580 5.443 -5.227 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.281 5.640 -3.603 1.00 0.00 H new ATOM 0 HE3 MET A 15 2.240 4.889 -4.901 1.00 0.00 H new ATOM 271 N TRP A 16 -0.977 0.201 -0.662 1.00 0.00 N ATOM 272 CA TRP A 16 -2.248 -0.579 -0.790 1.00 0.00 C ATOM 273 C TRP A 16 -3.285 0.017 0.162 1.00 0.00 C ATOM 274 O TRP A 16 -4.457 0.001 -0.156 1.00 0.00 O ATOM 275 CB TRP A 16 -1.979 -2.055 -0.465 1.00 0.00 C ATOM 276 CG TRP A 16 -2.844 -2.914 -1.335 1.00 0.00 C ATOM 277 CD1 TRP A 16 -3.596 -3.958 -0.916 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.058 -2.816 -2.773 1.00 0.00 C ATOM 279 NE1 TRP A 16 -4.256 -4.506 -2.002 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.956 -3.836 -3.171 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.560 -1.945 -3.753 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.343 -3.980 -4.507 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.946 -2.086 -5.092 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.835 -3.101 -5.470 1.00 0.00 C ATOM 0 H TRP A 16 -0.198 -0.305 -0.240 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.631 -0.523 -1.809 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.928 -2.291 -0.630 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.189 -2.253 0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.669 -4.308 0.103 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.886 -5.306 -1.946 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.874 -1.160 -3.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.029 -4.764 -4.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.556 -1.409 -5.837 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.128 -3.205 -6.504 1.00 0.00 H new ATOM 295 N ASN A 17 -2.873 0.549 1.296 1.00 0.00 N ATOM 296 CA ASN A 17 -3.844 1.164 2.251 1.00 0.00 C ATOM 297 C ASN A 17 -4.495 2.363 1.543 1.00 0.00 C ATOM 298 O ASN A 17 -5.684 2.588 1.681 1.00 0.00 O ATOM 299 CB ASN A 17 -3.041 1.604 3.481 1.00 0.00 C ATOM 300 CG ASN A 17 -3.987 2.044 4.602 1.00 0.00 C ATOM 301 OD1 ASN A 17 -5.090 1.551 4.723 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.601 2.964 5.442 1.00 0.00 N ATOM 0 H ASN A 17 -1.899 0.581 1.597 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.630 0.477 2.563 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.413 0.783 3.827 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.375 2.425 3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.224 3.263 6.192 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.676 3.384 5.349 1.00 0.00 H new ATOM 309 N PHE A 18 -3.717 3.105 0.779 1.00 0.00 N ATOM 310 CA PHE A 18 -4.246 4.283 0.021 1.00 0.00 C ATOM 311 C PHE A 18 -5.311 3.735 -0.945 1.00 0.00 C ATOM 312 O PHE A 18 -6.388 4.287 -1.068 1.00 0.00 O ATOM 313 CB PHE A 18 -3.038 4.855 -0.737 1.00 0.00 C ATOM 314 CG PHE A 18 -3.438 6.077 -1.532 1.00 0.00 C ATOM 315 CD1 PHE A 18 -3.626 7.310 -0.895 1.00 0.00 C ATOM 316 CD2 PHE A 18 -3.620 5.970 -2.916 1.00 0.00 C ATOM 317 CE1 PHE A 18 -3.996 8.433 -1.643 1.00 0.00 C ATOM 318 CE2 PHE A 18 -3.990 7.094 -3.663 1.00 0.00 C ATOM 319 CZ PHE A 18 -4.178 8.326 -3.027 1.00 0.00 C ATOM 0 H PHE A 18 -2.719 2.936 0.650 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.696 5.059 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.249 5.116 -0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.629 4.097 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.486 7.394 0.173 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.475 5.019 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.141 9.384 -1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.130 7.010 -4.731 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.463 9.194 -3.603 1.00 0.00 H new ATOM 329 N ILE A 19 -5.001 2.640 -1.609 1.00 0.00 N ATOM 330 CA ILE A 19 -5.950 1.991 -2.568 1.00 0.00 C ATOM 331 C ILE A 19 -7.150 1.445 -1.774 1.00 0.00 C ATOM 332 O ILE A 19 -8.264 1.527 -2.248 1.00 0.00 O ATOM 333 CB ILE A 19 -5.150 0.871 -3.263 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.153 1.477 -4.264 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.065 -0.127 -3.988 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.865 2.243 -5.387 1.00 0.00 C ATOM 0 H ILE A 19 -4.105 2.160 -1.520 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.346 2.678 -3.316 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.612 0.327 -2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.475 2.150 -3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.544 0.683 -4.696 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.458 -0.898 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.741 -0.589 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.645 0.397 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.125 2.655 -6.072 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.524 1.565 -5.929 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.453 3.054 -4.958 1.00 0.00 H new ATOM 348 N SER A 20 -6.928 0.904 -0.593 1.00 0.00 N ATOM 349 CA SER A 20 -8.030 0.348 0.260 1.00 0.00 C ATOM 350 C SER A 20 -9.098 1.417 0.529 1.00 0.00 C ATOM 351 O SER A 20 -10.271 1.147 0.361 1.00 0.00 O ATOM 352 CB SER A 20 -7.372 -0.107 1.569 1.00 0.00 C ATOM 353 OG SER A 20 -8.214 -1.046 2.226 1.00 0.00 O ATOM 0 H SER A 20 -6.001 0.824 -0.176 1.00 0.00 H new ATOM 0 HA SER A 20 -8.534 -0.482 -0.236 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.401 -0.557 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.194 0.752 2.216 1.00 0.00 H new ATOM 0 HG SER A 20 -7.791 -1.337 3.061 1.00 0.00 H new ATOM 359 N GLY A 21 -8.701 2.608 0.928 1.00 0.00 N ATOM 360 CA GLY A 21 -9.669 3.717 1.206 1.00 0.00 C ATOM 361 C GLY A 21 -10.428 4.048 -0.084 1.00 0.00 C ATOM 362 O GLY A 21 -11.644 4.131 -0.074 1.00 0.00 O ATOM 0 H GLY A 21 -7.723 2.859 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -10.367 3.421 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.139 4.598 1.568 1.00 0.00 H new ATOM 366 N ILE A 22 -9.712 4.217 -1.177 1.00 0.00 N ATOM 367 CA ILE A 22 -10.355 4.527 -2.497 1.00 0.00 C ATOM 368 C ILE A 22 -11.255 3.337 -2.871 1.00 0.00 C ATOM 369 O ILE A 22 -12.328 3.520 -3.412 1.00 0.00 O ATOM 370 CB ILE A 22 -9.222 4.743 -3.519 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.466 6.041 -3.196 1.00 0.00 C ATOM 372 CG2 ILE A 22 -9.801 4.855 -4.935 1.00 0.00 C ATOM 373 CD1 ILE A 22 -7.183 6.142 -4.028 1.00 0.00 C ATOM 0 H ILE A 22 -8.695 4.152 -1.208 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.973 5.424 -2.468 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.543 3.892 -3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.105 6.900 -3.399 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.220 6.070 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.991 5.007 -5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.335 3.938 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.489 5.699 -4.981 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.663 7.068 -3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.537 5.293 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.436 6.136 -5.088 1.00 0.00 H new ATOM 385 N GLN A 23 -10.834 2.127 -2.571 1.00 0.00 N ATOM 386 CA GLN A 23 -11.646 0.911 -2.877 1.00 0.00 C ATOM 387 C GLN A 23 -12.503 0.577 -1.642 1.00 0.00 C ATOM 388 O GLN A 23 -12.602 -0.563 -1.229 1.00 0.00 O ATOM 389 CB GLN A 23 -10.624 -0.191 -3.189 1.00 0.00 C ATOM 390 CG GLN A 23 -11.320 -1.447 -3.728 1.00 0.00 C ATOM 391 CD GLN A 23 -10.947 -1.651 -5.198 1.00 0.00 C ATOM 392 OE1 GLN A 23 -10.009 -2.357 -5.500 1.00 0.00 O ATOM 393 NE2 GLN A 23 -11.638 -1.062 -6.135 1.00 0.00 N ATOM 0 H GLN A 23 -9.942 1.933 -2.117 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.329 1.037 -3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.903 0.173 -3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.064 -0.439 -2.287 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.024 -2.318 -3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.401 -1.348 -3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.428 -0.467 -5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.388 -1.197 -7.115 1.00 0.00 H new ATOM 402 N TYR A 24 -13.122 1.577 -1.056 1.00 0.00 N ATOM 403 CA TYR A 24 -13.984 1.388 0.148 1.00 0.00 C ATOM 404 C TYR A 24 -15.038 2.501 0.183 1.00 0.00 C ATOM 405 O TYR A 24 -16.211 2.209 0.245 1.00 0.00 O ATOM 406 CB TYR A 24 -13.052 1.431 1.369 1.00 0.00 C ATOM 407 CG TYR A 24 -13.840 1.651 2.642 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.694 0.652 3.127 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.719 2.861 3.334 1.00 0.00 C ATOM 410 CE1 TYR A 24 -15.424 0.864 4.300 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.449 3.073 4.509 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.302 2.073 4.991 1.00 0.00 C ATOM 413 OH TYR A 24 -16.028 2.273 6.147 1.00 0.00 O ATOM 0 H TYR A 24 -13.060 2.544 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.519 0.439 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.494 0.497 1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.321 2.231 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.788 -0.283 2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.061 3.632 2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -16.083 0.093 4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.354 4.007 5.043 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.831 3.163 6.507 1.00 0.00 H new ATOM 423 N LEU A 25 -14.637 3.748 0.143 1.00 0.00 N ATOM 424 CA LEU A 25 -15.616 4.886 0.174 1.00 0.00 C ATOM 425 C LEU A 25 -16.638 4.824 -0.971 1.00 0.00 C ATOM 426 O LEU A 25 -17.733 5.339 -0.822 1.00 0.00 O ATOM 427 CB LEU A 25 -14.784 6.166 0.058 1.00 0.00 C ATOM 428 CG LEU A 25 -14.724 6.903 1.399 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.468 6.474 2.162 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.663 8.413 1.152 1.00 0.00 C ATOM 0 H LEU A 25 -13.659 4.032 0.089 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.196 4.845 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.775 5.920 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.217 6.818 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.612 6.660 1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.425 6.999 3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.500 5.399 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.584 6.719 1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.620 8.936 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.774 8.651 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.551 8.728 0.605 1.00 0.00 H new ATOM 442 N ALA A 26 -16.309 4.213 -2.087 1.00 0.00 N ATOM 443 CA ALA A 26 -17.262 4.119 -3.238 1.00 0.00 C ATOM 444 C ALA A 26 -18.314 3.016 -3.017 1.00 0.00 C ATOM 445 O ALA A 26 -18.547 2.175 -3.867 1.00 0.00 O ATOM 446 CB ALA A 26 -16.396 3.870 -4.480 1.00 0.00 C ATOM 0 H ALA A 26 -15.405 3.769 -2.249 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.843 5.034 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.035 3.791 -5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.700 4.699 -4.610 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.837 2.943 -4.354 1.00 0.00 H new ATOM 452 N GLY A 27 -18.951 3.030 -1.870 1.00 0.00 N ATOM 453 CA GLY A 27 -20.001 2.027 -1.522 1.00 0.00 C ATOM 454 C GLY A 27 -19.482 0.999 -0.512 1.00 0.00 C ATOM 455 O GLY A 27 -19.765 -0.172 -0.679 1.00 0.00 O ATOM 0 H GLY A 27 -18.778 3.720 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -20.871 2.538 -1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -20.331 1.516 -2.426 1.00 0.00 H new ATOM 459 N LEU A 28 -18.745 1.410 0.504 1.00 0.00 N ATOM 460 CA LEU A 28 -18.196 0.467 1.539 1.00 0.00 C ATOM 461 C LEU A 28 -17.549 -0.773 0.888 1.00 0.00 C ATOM 462 O LEU A 28 -17.793 -1.895 1.295 1.00 0.00 O ATOM 463 CB LEU A 28 -19.395 0.107 2.432 1.00 0.00 C ATOM 464 CG LEU A 28 -19.058 0.348 3.909 1.00 0.00 C ATOM 465 CD1 LEU A 28 -20.332 0.706 4.680 1.00 0.00 C ATOM 466 CD2 LEU A 28 -18.450 -0.920 4.516 1.00 0.00 C ATOM 0 H LEU A 28 -18.496 2.387 0.660 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.395 0.920 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -20.260 0.706 2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -19.667 -0.938 2.281 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.343 1.168 3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -20.087 0.876 5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -20.770 1.610 4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -21.046 -0.114 4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.212 -0.743 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -19.165 -1.739 4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.539 -1.181 3.977 1.00 0.00 H new ATOM 478 N SER A 29 -16.731 -0.573 -0.123 1.00 0.00 N ATOM 479 CA SER A 29 -16.058 -1.715 -0.827 1.00 0.00 C ATOM 480 C SER A 29 -14.828 -2.242 -0.066 1.00 0.00 C ATOM 481 O SER A 29 -14.476 -1.744 0.988 1.00 0.00 O ATOM 482 CB SER A 29 -15.675 -1.176 -2.209 1.00 0.00 C ATOM 483 OG SER A 29 -15.451 -2.269 -3.092 1.00 0.00 O ATOM 0 H SER A 29 -16.499 0.348 -0.495 1.00 0.00 H new ATOM 0 HA SER A 29 -16.727 -2.573 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 29 -16.469 -0.537 -2.596 1.00 0.00 H new ATOM 0 HB3 SER A 29 -14.778 -0.561 -2.137 1.00 0.00 H new ATOM 0 HG SER A 29 -15.207 -1.929 -3.978 1.00 0.00 H new ATOM 489 N THR A 30 -14.186 -3.251 -0.609 1.00 0.00 N ATOM 490 CA THR A 30 -12.973 -3.869 0.023 1.00 0.00 C ATOM 491 C THR A 30 -11.912 -4.241 -1.027 1.00 0.00 C ATOM 492 O THR A 30 -10.743 -4.228 -0.676 1.00 0.00 O ATOM 493 CB THR A 30 -13.460 -5.136 0.746 1.00 0.00 C ATOM 494 OG1 THR A 30 -14.428 -5.829 -0.036 1.00 0.00 O ATOM 495 CG2 THR A 30 -14.072 -4.773 2.101 1.00 0.00 C ATOM 496 OXT THR A 30 -12.268 -4.539 -2.158 1.00 0.00 O ATOM 0 H THR A 30 -14.461 -3.685 -1.490 1.00 0.00 H new ATOM 0 HA THR A 30 -12.503 -3.163 0.707 1.00 0.00 H new ATOM 0 HB THR A 30 -12.598 -5.785 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 30 -14.722 -6.632 0.443 1.00 0.00 H new ATOM 0 HG21 THR A 30 -14.412 -5.680 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.322 -4.278 2.718 1.00 0.00 H new ATOM 0 HG23 THR A 30 -14.918 -4.103 1.950 1.00 0.00 H new TER 504 THR A 30