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 Set 1.1: A 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 14 HIS : no HD1:sc= 0 K(o=-0.38,f=-0.9) USER MOD Set 2.2: A 15 MET CE :methyl -166:sc= -0.376 (180deg=-0.947) 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 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0265 K(o=-0.027,f=-0.97) USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.00536) USER MOD Single : A 13 LYS NZ :NH3+ 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 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.206 K(o=-0.21,f=-1.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.238 5.465 0.211 1.00 0.00 N ATOM 2 CA GLN A 1 21.685 5.370 -1.174 1.00 0.00 C ATOM 3 C GLN A 1 21.346 3.911 -1.499 1.00 0.00 C ATOM 4 O GLN A 1 22.093 3.215 -2.163 1.00 0.00 O ATOM 5 CB GLN A 1 22.760 5.947 -2.108 1.00 0.00 C ATOM 6 CG GLN A 1 22.139 6.327 -3.458 1.00 0.00 C ATOM 7 CD GLN A 1 22.962 5.729 -4.603 1.00 0.00 C ATOM 8 OE1 GLN A 1 22.779 4.581 -4.953 1.00 0.00 O ATOM 9 NE2 GLN A 1 23.866 6.452 -5.208 1.00 0.00 N ATOM 0 H1 GLN A 1 22.466 6.457 0.426 1.00 0.00 H new ATOM 0 H2 GLN A 1 21.533 5.116 0.891 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.101 4.888 0.281 1.00 0.00 H new ATOM 0 HA GLN A 1 20.758 5.931 -1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 1 23.218 6.824 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 1 23.554 5.215 -2.257 1.00 0.00 H new ATOM 0 HG2 GLN A 1 21.112 5.964 -3.510 1.00 0.00 H new ATOM 0 HG3 GLN A 1 22.099 7.412 -3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 1 24.025 7.417 -4.919 1.00 0.00 H new ATOM 0 HE22 GLN A 1 24.413 6.051 -5.970 1.00 0.00 H new ATOM 20 N THR A 2 20.212 3.460 -1.023 1.00 0.00 N ATOM 21 CA THR A 2 19.771 2.057 -1.273 1.00 0.00 C ATOM 22 C THR A 2 18.293 2.033 -1.666 1.00 0.00 C ATOM 23 O THR A 2 17.440 2.597 -1.002 1.00 0.00 O ATOM 24 CB THR A 2 20.001 1.236 0.001 1.00 0.00 C ATOM 25 OG1 THR A 2 19.912 2.055 1.164 1.00 0.00 O ATOM 26 CG2 THR A 2 21.375 0.567 -0.071 1.00 0.00 C ATOM 0 H THR A 2 19.565 4.015 -0.463 1.00 0.00 H new ATOM 0 HA THR A 2 20.346 1.627 -2.093 1.00 0.00 H new ATOM 0 HB THR A 2 19.225 0.474 0.071 1.00 0.00 H new ATOM 0 HG1 THR A 2 20.061 1.507 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.543 -0.018 0.833 1.00 0.00 H new ATOM 0 HG22 THR A 2 21.415 -0.089 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.148 1.331 -0.157 1.00 0.00 H new ATOM 34 N ASN A 3 18.015 1.369 -2.756 1.00 0.00 N ATOM 35 CA ASN A 3 16.612 1.254 -3.269 1.00 0.00 C ATOM 36 C ASN A 3 15.836 0.119 -2.586 1.00 0.00 C ATOM 37 O ASN A 3 14.620 0.129 -2.604 1.00 0.00 O ATOM 38 CB ASN A 3 16.703 1.054 -4.786 1.00 0.00 C ATOM 39 CG ASN A 3 15.553 1.807 -5.462 1.00 0.00 C ATOM 40 OD1 ASN A 3 15.732 2.912 -5.931 1.00 0.00 O ATOM 41 ND2 ASN A 3 14.370 1.260 -5.529 1.00 0.00 N ATOM 0 H ASN A 3 18.713 0.891 -3.326 1.00 0.00 H new ATOM 0 HA ASN A 3 16.052 2.160 -3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 3 17.661 1.420 -5.156 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.651 -0.007 -5.029 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.601 1.761 -5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.214 0.332 -5.136 1.00 0.00 H new ATOM 48 N TRP A 4 16.512 -0.832 -1.986 1.00 0.00 N ATOM 49 CA TRP A 4 15.812 -1.962 -1.289 1.00 0.00 C ATOM 50 C TRP A 4 15.042 -1.377 -0.095 1.00 0.00 C ATOM 51 O TRP A 4 13.919 -1.765 0.164 1.00 0.00 O ATOM 52 CB TRP A 4 16.915 -2.968 -0.906 1.00 0.00 C ATOM 53 CG TRP A 4 17.476 -2.731 0.465 1.00 0.00 C ATOM 54 CD1 TRP A 4 18.637 -2.088 0.720 1.00 0.00 C ATOM 55 CD2 TRP A 4 16.923 -3.115 1.758 1.00 0.00 C ATOM 56 NE1 TRP A 4 18.833 -2.049 2.086 1.00 0.00 N ATOM 57 CE2 TRP A 4 17.807 -2.669 2.771 1.00 0.00 C ATOM 58 CE3 TRP A 4 15.757 -3.797 2.146 1.00 0.00 C ATOM 59 CZ2 TRP A 4 17.537 -2.894 4.124 1.00 0.00 C ATOM 60 CZ3 TRP A 4 15.484 -4.025 3.501 1.00 0.00 C ATOM 61 CH2 TRP A 4 16.370 -3.576 4.488 1.00 0.00 C ATOM 0 H TRP A 4 17.530 -0.875 -1.948 1.00 0.00 H new ATOM 0 HA TRP A 4 15.073 -2.484 -1.898 1.00 0.00 H new ATOM 0 HB2 TRP A 4 16.510 -3.979 -0.957 1.00 0.00 H new ATOM 0 HB3 TRP A 4 17.721 -2.910 -1.637 1.00 0.00 H new ATOM 0 HD1 TRP A 4 19.302 -1.673 -0.023 1.00 0.00 H new ATOM 0 HE1 TRP A 4 19.639 -1.614 2.535 1.00 0.00 H new ATOM 0 HE3 TRP A 4 15.066 -4.148 1.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 18.223 -2.545 4.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 14.585 -4.550 3.786 1.00 0.00 H new ATOM 0 HH2 TRP A 4 16.153 -3.756 5.531 1.00 0.00 H new ATOM 72 N GLN A 5 15.649 -0.445 0.607 1.00 0.00 N ATOM 73 CA GLN A 5 14.988 0.208 1.782 1.00 0.00 C ATOM 74 C GLN A 5 13.707 0.887 1.271 1.00 0.00 C ATOM 75 O GLN A 5 12.679 0.832 1.922 1.00 0.00 O ATOM 76 CB GLN A 5 15.979 1.242 2.337 1.00 0.00 C ATOM 77 CG GLN A 5 16.417 0.856 3.757 1.00 0.00 C ATOM 78 CD GLN A 5 15.557 1.550 4.826 1.00 0.00 C ATOM 79 OE1 GLN A 5 14.476 2.039 4.558 1.00 0.00 O ATOM 80 NE2 GLN A 5 15.988 1.616 6.059 1.00 0.00 N ATOM 0 H GLN A 5 16.590 -0.105 0.410 1.00 0.00 H new ATOM 0 HA GLN A 5 14.724 -0.499 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.851 1.306 1.686 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.516 2.229 2.348 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.346 -0.225 3.878 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.463 1.125 3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.892 1.212 6.306 1.00 0.00 H new ATOM 0 HE22 GLN A 5 15.420 2.071 6.774 1.00 0.00 H new ATOM 89 N LYS A 6 13.772 1.503 0.107 1.00 0.00 N ATOM 90 CA LYS A 6 12.580 2.181 -0.493 1.00 0.00 C ATOM 91 C LYS A 6 11.522 1.116 -0.813 1.00 0.00 C ATOM 92 O LYS A 6 10.354 1.338 -0.564 1.00 0.00 O ATOM 93 CB LYS A 6 13.044 2.856 -1.791 1.00 0.00 C ATOM 94 CG LYS A 6 13.891 4.097 -1.494 1.00 0.00 C ATOM 95 CD LYS A 6 13.132 5.356 -1.931 1.00 0.00 C ATOM 96 CE LYS A 6 13.878 6.614 -1.469 1.00 0.00 C ATOM 97 NZ LYS A 6 13.481 6.848 -0.047 1.00 0.00 N ATOM 0 H LYS A 6 14.619 1.562 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 6 12.153 2.918 0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.624 2.150 -2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.177 3.138 -2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 6 14.118 4.148 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.844 4.034 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.025 5.366 -3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.126 5.347 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.956 6.478 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.616 7.470 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.268 7.296 0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.649 7.471 -0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.249 5.939 0.403 1.00 0.00 H new ATOM 111 N LEU A 7 11.925 -0.019 -1.351 1.00 0.00 N ATOM 112 CA LEU A 7 10.970 -1.122 -1.696 1.00 0.00 C ATOM 113 C LEU A 7 10.231 -1.584 -0.431 1.00 0.00 C ATOM 114 O LEU A 7 9.043 -1.821 -0.494 1.00 0.00 O ATOM 115 CB LEU A 7 11.823 -2.249 -2.297 1.00 0.00 C ATOM 116 CG LEU A 7 11.011 -3.536 -2.507 1.00 0.00 C ATOM 117 CD1 LEU A 7 9.908 -3.330 -3.548 1.00 0.00 C ATOM 118 CD2 LEU A 7 11.946 -4.650 -2.982 1.00 0.00 C ATOM 0 H LEU A 7 12.900 -0.227 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 7 10.207 -0.802 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.236 -1.921 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.666 -2.456 -1.638 1.00 0.00 H new ATOM 0 HG LEU A 7 10.546 -3.807 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.350 -4.258 -3.675 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.232 -2.544 -3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.355 -3.042 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.374 -5.566 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.414 -4.356 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.717 -4.823 -2.231 1.00 0.00 H new ATOM 130 N GLU A 8 10.912 -1.703 0.689 1.00 0.00 N ATOM 131 CA GLU A 8 10.246 -2.141 1.960 1.00 0.00 C ATOM 132 C GLU A 8 9.155 -1.121 2.323 1.00 0.00 C ATOM 133 O GLU A 8 8.054 -1.496 2.682 1.00 0.00 O ATOM 134 CB GLU A 8 11.338 -2.194 3.037 1.00 0.00 C ATOM 135 CG GLU A 8 11.653 -3.651 3.396 1.00 0.00 C ATOM 136 CD GLU A 8 10.584 -4.208 4.345 1.00 0.00 C ATOM 137 OE1 GLU A 8 10.719 -4.013 5.542 1.00 0.00 O ATOM 138 OE2 GLU A 8 9.647 -4.822 3.862 1.00 0.00 O ATOM 0 H GLU A 8 11.910 -1.513 0.776 1.00 0.00 H new ATOM 0 HA GLU A 8 9.773 -3.118 1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.239 -1.697 2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.010 -1.655 3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.695 -4.255 2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.634 -3.713 3.866 1.00 0.00 H new ATOM 145 N VAL A 9 9.459 0.155 2.216 1.00 0.00 N ATOM 146 CA VAL A 9 8.464 1.233 2.530 1.00 0.00 C ATOM 147 C VAL A 9 7.371 1.165 1.450 1.00 0.00 C ATOM 148 O VAL A 9 6.192 1.160 1.754 1.00 0.00 O ATOM 149 CB VAL A 9 9.237 2.565 2.485 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.300 3.760 2.695 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.300 2.601 3.586 1.00 0.00 C ATOM 0 H VAL A 9 10.372 0.499 1.919 1.00 0.00 H new ATOM 0 HA VAL A 9 7.992 1.127 3.507 1.00 0.00 H new ATOM 0 HB VAL A 9 9.702 2.633 1.501 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.876 4.685 2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.544 3.772 1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.813 3.674 3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.838 3.548 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.819 2.502 4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.001 1.779 3.442 1.00 0.00 H new ATOM 161 N PHE A 10 7.782 1.104 0.201 1.00 0.00 N ATOM 162 CA PHE A 10 6.851 1.021 -0.970 1.00 0.00 C ATOM 163 C PHE A 10 5.914 -0.189 -0.816 1.00 0.00 C ATOM 164 O PHE A 10 4.725 -0.070 -1.039 1.00 0.00 O ATOM 165 CB PHE A 10 7.767 0.839 -2.194 1.00 0.00 C ATOM 166 CG PHE A 10 6.998 0.321 -3.393 1.00 0.00 C ATOM 167 CD1 PHE A 10 5.896 1.029 -3.888 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.394 -0.874 -4.004 1.00 0.00 C ATOM 169 CE1 PHE A 10 5.190 0.543 -4.994 1.00 0.00 C ATOM 170 CE2 PHE A 10 6.688 -1.361 -5.110 1.00 0.00 C ATOM 171 CZ PHE A 10 5.586 -0.652 -5.605 1.00 0.00 C ATOM 0 H PHE A 10 8.768 1.109 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 10 6.219 1.905 -1.060 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.234 1.791 -2.444 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.570 0.144 -1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.591 1.951 -3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.244 -1.420 -3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.340 1.090 -5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.993 -2.283 -5.582 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.042 -1.028 -6.459 1.00 0.00 H new ATOM 181 N TRP A 11 6.466 -1.322 -0.447 1.00 0.00 N ATOM 182 CA TRP A 11 5.696 -2.592 -0.258 1.00 0.00 C ATOM 183 C TRP A 11 4.412 -2.380 0.548 1.00 0.00 C ATOM 184 O TRP A 11 3.369 -2.875 0.161 1.00 0.00 O ATOM 185 CB TRP A 11 6.612 -3.558 0.506 1.00 0.00 C ATOM 186 CG TRP A 11 6.631 -4.887 -0.170 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.047 -5.096 -1.436 1.00 0.00 C ATOM 188 CD2 TRP A 11 6.227 -6.185 0.352 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.930 -6.441 -1.733 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.428 -7.155 -0.662 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.713 -6.606 1.590 1.00 0.00 C ATOM 192 CZ2 TRP A 11 6.127 -8.503 -0.447 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.410 -7.958 1.806 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.616 -8.904 0.793 1.00 0.00 C ATOM 0 H TRP A 11 7.464 -1.419 -0.262 1.00 0.00 H new ATOM 0 HA TRP A 11 5.400 -2.980 -1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.622 -3.152 0.555 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.262 -3.668 1.533 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.413 -4.335 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.183 -6.855 -2.631 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.551 -5.886 2.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.287 -9.229 -1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.015 -8.273 2.761 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.380 -9.943 0.969 1.00 0.00 H new ATOM 205 N ALA A 12 4.491 -1.662 1.646 1.00 0.00 N ATOM 206 CA ALA A 12 3.273 -1.422 2.477 1.00 0.00 C ATOM 207 C ALA A 12 2.256 -0.587 1.688 1.00 0.00 C ATOM 208 O ALA A 12 1.075 -0.871 1.751 1.00 0.00 O ATOM 209 CB ALA A 12 3.711 -0.692 3.749 1.00 0.00 C ATOM 0 H ALA A 12 5.347 -1.234 1.999 1.00 0.00 H new ATOM 0 HA ALA A 12 2.793 -2.365 2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.841 -0.502 4.378 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.425 -1.308 4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.179 0.255 3.482 1.00 0.00 H new ATOM 215 N LYS A 13 2.699 0.411 0.952 1.00 0.00 N ATOM 216 CA LYS A 13 1.758 1.255 0.149 1.00 0.00 C ATOM 217 C LYS A 13 1.068 0.361 -0.894 1.00 0.00 C ATOM 218 O LYS A 13 -0.103 0.537 -1.154 1.00 0.00 O ATOM 219 CB LYS A 13 2.600 2.350 -0.523 1.00 0.00 C ATOM 220 CG LYS A 13 1.714 3.240 -1.407 1.00 0.00 C ATOM 221 CD LYS A 13 1.881 4.717 -1.035 1.00 0.00 C ATOM 222 CE LYS A 13 2.882 5.390 -1.982 1.00 0.00 C ATOM 223 NZ LYS A 13 3.578 6.441 -1.181 1.00 0.00 N ATOM 0 H LYS A 13 3.681 0.676 0.875 1.00 0.00 H new ATOM 0 HA LYS A 13 0.985 1.714 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.092 2.957 0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.386 1.895 -1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.974 3.093 -2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.670 2.948 -1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.918 5.225 -1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.228 4.804 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.595 4.664 -2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.371 5.829 -2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.273 6.931 -1.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.881 7.127 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.066 5.998 -0.377 1.00 0.00 H new ATOM 237 N HIS A 14 1.778 -0.583 -1.474 1.00 0.00 N ATOM 238 CA HIS A 14 1.181 -1.504 -2.493 1.00 0.00 C ATOM 239 C HIS A 14 0.138 -2.403 -1.807 1.00 0.00 C ATOM 240 O HIS A 14 -0.970 -2.539 -2.294 1.00 0.00 O ATOM 241 CB HIS A 14 2.365 -2.306 -3.058 1.00 0.00 C ATOM 242 CG HIS A 14 1.892 -3.455 -3.912 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.086 -3.271 -5.023 1.00 0.00 N ATOM 244 CD2 HIS A 14 2.106 -4.810 -3.825 1.00 0.00 C ATOM 245 CE1 HIS A 14 0.845 -4.481 -5.556 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.442 -5.455 -4.866 1.00 0.00 N ATOM 0 H HIS A 14 2.764 -0.755 -1.278 1.00 0.00 H new ATOM 0 HA HIS A 14 0.661 -0.984 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.002 -1.649 -3.650 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.974 -2.687 -2.238 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.698 -5.300 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.241 -4.645 -6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.417 -6.456 -5.059 1.00 0.00 H new ATOM 254 N MET A 15 0.488 -3.001 -0.688 1.00 0.00 N ATOM 255 CA MET A 15 -0.465 -3.889 0.054 1.00 0.00 C ATOM 256 C MET A 15 -1.638 -3.039 0.555 1.00 0.00 C ATOM 257 O MET A 15 -2.781 -3.411 0.367 1.00 0.00 O ATOM 258 CB MET A 15 0.323 -4.511 1.216 1.00 0.00 C ATOM 259 CG MET A 15 -0.157 -5.945 1.463 1.00 0.00 C ATOM 260 SD MET A 15 1.024 -7.118 0.746 1.00 0.00 S ATOM 261 CE MET A 15 0.575 -6.897 -0.994 1.00 0.00 C ATOM 0 H MET A 15 1.406 -2.909 -0.254 1.00 0.00 H new ATOM 0 HA MET A 15 -0.874 -4.680 -0.574 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.389 -4.509 0.986 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.190 -3.913 2.118 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.259 -6.125 2.533 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.142 -6.090 1.020 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.007 -7.703 -1.587 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.510 -6.914 -1.095 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.957 -5.940 -1.350 1.00 0.00 H new ATOM 271 N TRP A 16 -1.368 -1.908 1.170 1.00 0.00 N ATOM 272 CA TRP A 16 -2.473 -1.033 1.665 1.00 0.00 C ATOM 273 C TRP A 16 -3.300 -0.556 0.464 1.00 0.00 C ATOM 274 O TRP A 16 -4.500 -0.408 0.586 1.00 0.00 O ATOM 275 CB TRP A 16 -1.849 0.148 2.414 1.00 0.00 C ATOM 276 CG TRP A 16 -2.938 0.826 3.179 1.00 0.00 C ATOM 277 CD1 TRP A 16 -3.300 2.119 3.047 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.817 0.255 4.191 1.00 0.00 C ATOM 279 NE1 TRP A 16 -4.346 2.379 3.911 1.00 0.00 N ATOM 280 CE2 TRP A 16 -4.702 1.263 4.642 1.00 0.00 C ATOM 281 CE3 TRP A 16 -3.924 -1.027 4.749 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -5.665 0.999 5.621 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -4.885 -1.297 5.730 1.00 0.00 C ATOM 284 CH2 TRP A 16 -5.754 -0.288 6.166 1.00 0.00 C ATOM 0 H TRP A 16 -0.427 -1.557 1.349 1.00 0.00 H new ATOM 0 HA TRP A 16 -3.134 -1.572 2.344 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.066 -0.198 3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.384 0.842 1.714 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.846 2.833 2.376 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.801 3.288 3.999 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.260 -1.812 4.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.333 1.780 5.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -4.957 -2.288 6.153 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.493 -0.503 6.923 1.00 0.00 H new ATOM 295 N ASN A 17 -2.677 -0.336 -0.676 1.00 0.00 N ATOM 296 CA ASN A 17 -3.420 0.111 -1.896 1.00 0.00 C ATOM 297 C ASN A 17 -4.451 -0.978 -2.238 1.00 0.00 C ATOM 298 O ASN A 17 -5.556 -0.661 -2.638 1.00 0.00 O ATOM 299 CB ASN A 17 -2.373 0.276 -3.003 1.00 0.00 C ATOM 300 CG ASN A 17 -3.031 0.709 -4.313 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.246 -0.100 -5.191 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.364 1.957 -4.495 1.00 0.00 N ATOM 0 H ASN A 17 -1.672 -0.450 -0.810 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.953 1.052 -1.760 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.632 1.016 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.842 -0.665 -3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.801 2.246 -5.370 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.187 2.644 -3.762 1.00 0.00 H new ATOM 309 N PHE A 18 -4.094 -2.236 -2.064 1.00 0.00 N ATOM 310 CA PHE A 18 -5.027 -3.374 -2.344 1.00 0.00 C ATOM 311 C PHE A 18 -6.228 -3.220 -1.393 1.00 0.00 C ATOM 312 O PHE A 18 -7.364 -3.422 -1.781 1.00 0.00 O ATOM 313 CB PHE A 18 -4.232 -4.651 -2.030 1.00 0.00 C ATOM 314 CG PHE A 18 -5.067 -5.875 -2.325 1.00 0.00 C ATOM 315 CD1 PHE A 18 -5.191 -6.344 -3.637 1.00 0.00 C ATOM 316 CD2 PHE A 18 -5.720 -6.540 -1.278 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.967 -7.478 -3.904 1.00 0.00 C ATOM 318 CE2 PHE A 18 -6.496 -7.673 -1.545 1.00 0.00 C ATOM 319 CZ PHE A 18 -6.620 -8.142 -2.858 1.00 0.00 C ATOM 0 H PHE A 18 -3.173 -2.522 -1.732 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.393 -3.403 -3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.318 -4.674 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.931 -4.652 -0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.688 -5.831 -4.444 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.624 -6.178 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.062 -7.841 -4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.999 -8.186 -0.738 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.219 -9.016 -3.065 1.00 0.00 H new ATOM 329 N ILE A 19 -5.964 -2.849 -0.158 1.00 0.00 N ATOM 330 CA ILE A 19 -7.046 -2.649 0.855 1.00 0.00 C ATOM 331 C ILE A 19 -7.814 -1.366 0.491 1.00 0.00 C ATOM 332 O ILE A 19 -9.022 -1.341 0.613 1.00 0.00 O ATOM 333 CB ILE A 19 -6.329 -2.576 2.218 1.00 0.00 C ATOM 334 CG1 ILE A 19 -6.108 -4.000 2.746 1.00 0.00 C ATOM 335 CG2 ILE A 19 -7.139 -1.785 3.251 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.646 -4.413 2.576 1.00 0.00 C ATOM 0 H ILE A 19 -5.023 -2.674 0.193 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.785 -3.450 0.887 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.379 -2.063 2.068 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.386 -4.051 3.799 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.753 -4.697 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.597 -1.759 4.196 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.291 -0.767 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.106 -2.266 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.507 -5.425 2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.380 -4.382 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.007 -3.727 3.132 1.00 0.00 H new ATOM 348 N SER A 20 -7.132 -0.329 0.049 1.00 0.00 N ATOM 349 CA SER A 20 -7.793 0.962 -0.337 1.00 0.00 C ATOM 350 C SER A 20 -8.848 0.725 -1.426 1.00 0.00 C ATOM 351 O SER A 20 -9.940 1.250 -1.326 1.00 0.00 O ATOM 352 CB SER A 20 -6.693 1.884 -0.870 1.00 0.00 C ATOM 353 OG SER A 20 -6.014 2.486 0.224 1.00 0.00 O ATOM 0 H SER A 20 -6.118 -0.327 -0.062 1.00 0.00 H new ATOM 0 HA SER A 20 -8.299 1.404 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.991 1.316 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.125 2.652 -1.512 1.00 0.00 H new ATOM 0 HG SER A 20 -5.308 3.076 -0.114 1.00 0.00 H new ATOM 359 N GLY A 21 -8.541 -0.052 -2.443 1.00 0.00 N ATOM 360 CA GLY A 21 -9.520 -0.337 -3.539 1.00 0.00 C ATOM 361 C GLY A 21 -10.722 -1.092 -2.958 1.00 0.00 C ATOM 362 O GLY A 21 -11.855 -0.752 -3.246 1.00 0.00 O ATOM 0 H GLY A 21 -7.636 -0.507 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.849 0.594 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.046 -0.930 -4.321 1.00 0.00 H new ATOM 366 N ILE A 22 -10.471 -2.094 -2.144 1.00 0.00 N ATOM 367 CA ILE A 22 -11.572 -2.893 -1.512 1.00 0.00 C ATOM 368 C ILE A 22 -12.387 -1.954 -0.605 1.00 0.00 C ATOM 369 O ILE A 22 -13.599 -1.929 -0.693 1.00 0.00 O ATOM 370 CB ILE A 22 -10.889 -4.020 -0.713 1.00 0.00 C ATOM 371 CG1 ILE A 22 -10.155 -4.991 -1.653 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.906 -4.808 0.123 1.00 0.00 C ATOM 373 CD1 ILE A 22 -11.121 -5.728 -2.588 1.00 0.00 C ATOM 0 H ILE A 22 -9.531 -2.396 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.258 -3.329 -2.239 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.170 -3.547 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.426 -4.439 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.599 -5.718 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -11.392 -5.595 0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.399 -4.136 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.651 -5.254 -0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -10.559 -6.403 -3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -11.834 -6.302 -1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -11.658 -5.004 -3.200 1.00 0.00 H new ATOM 385 N GLN A 23 -11.716 -1.194 0.238 1.00 0.00 N ATOM 386 CA GLN A 23 -12.379 -0.225 1.174 1.00 0.00 C ATOM 387 C GLN A 23 -13.200 0.808 0.383 1.00 0.00 C ATOM 388 O GLN A 23 -14.305 1.161 0.751 1.00 0.00 O ATOM 389 CB GLN A 23 -11.230 0.442 1.945 1.00 0.00 C ATOM 390 CG GLN A 23 -11.700 0.937 3.316 1.00 0.00 C ATOM 391 CD GLN A 23 -11.167 0.031 4.432 1.00 0.00 C ATOM 392 OE1 GLN A 23 -11.928 -0.641 5.096 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.886 -0.030 4.681 1.00 0.00 N ATOM 0 H GLN A 23 -10.699 -1.209 0.316 1.00 0.00 H new ATOM 0 HA GLN A 23 -13.078 -0.716 1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.413 -0.268 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.838 1.279 1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.357 1.959 3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.789 0.958 3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.233 0.529 4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.539 -0.636 5.424 1.00 0.00 H new ATOM 402 N TYR A 24 -12.642 1.271 -0.707 1.00 0.00 N ATOM 403 CA TYR A 24 -13.307 2.274 -1.599 1.00 0.00 C ATOM 404 C TYR A 24 -14.568 1.672 -2.243 1.00 0.00 C ATOM 405 O TYR A 24 -15.463 2.404 -2.617 1.00 0.00 O ATOM 406 CB TYR A 24 -12.245 2.631 -2.653 1.00 0.00 C ATOM 407 CG TYR A 24 -12.834 3.328 -3.861 1.00 0.00 C ATOM 408 CD1 TYR A 24 -12.996 4.717 -3.865 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.216 2.577 -4.981 1.00 0.00 C ATOM 410 CE1 TYR A 24 -13.539 5.355 -4.986 1.00 0.00 C ATOM 411 CE2 TYR A 24 -13.758 3.214 -6.102 1.00 0.00 C ATOM 412 CZ TYR A 24 -13.920 4.603 -6.105 1.00 0.00 C ATOM 413 OH TYR A 24 -14.454 5.225 -7.215 1.00 0.00 O ATOM 0 H TYR A 24 -11.717 0.984 -1.028 1.00 0.00 H new ATOM 0 HA TYR A 24 -13.643 3.158 -1.057 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.490 3.274 -2.200 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.738 1.721 -2.975 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.702 5.297 -3.003 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.092 1.504 -4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -13.664 6.428 -4.988 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.051 2.634 -6.964 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.661 4.554 -7.898 1.00 0.00 H new ATOM 423 N LEU A 25 -14.660 0.371 -2.385 1.00 0.00 N ATOM 424 CA LEU A 25 -15.874 -0.237 -3.013 1.00 0.00 C ATOM 425 C LEU A 25 -17.020 -0.445 -2.014 1.00 0.00 C ATOM 426 O LEU A 25 -18.166 -0.480 -2.423 1.00 0.00 O ATOM 427 CB LEU A 25 -15.416 -1.560 -3.627 1.00 0.00 C ATOM 428 CG LEU A 25 -15.429 -1.462 -5.156 1.00 0.00 C ATOM 429 CD1 LEU A 25 -14.033 -1.095 -5.664 1.00 0.00 C ATOM 430 CD2 LEU A 25 -15.848 -2.806 -5.756 1.00 0.00 C ATOM 0 H LEU A 25 -13.946 -0.296 -2.093 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.285 0.434 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.412 -1.804 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -16.071 -2.368 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 25 -16.139 -0.691 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.048 -1.027 -6.752 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.734 -0.135 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.321 -1.862 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.856 -2.732 -6.843 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.141 -3.577 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.846 -3.067 -5.403 1.00 0.00 H new ATOM 442 N ALA A 26 -16.744 -0.573 -0.739 1.00 0.00 N ATOM 443 CA ALA A 26 -17.836 -0.767 0.270 1.00 0.00 C ATOM 444 C ALA A 26 -18.371 0.607 0.720 1.00 0.00 C ATOM 445 O ALA A 26 -18.557 0.863 1.896 1.00 0.00 O ATOM 446 CB ALA A 26 -17.207 -1.557 1.427 1.00 0.00 C ATOM 0 H ALA A 26 -15.802 -0.551 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.689 -1.313 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.957 -1.731 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.839 -2.514 1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -16.378 -0.988 1.848 1.00 0.00 H new ATOM 452 N GLY A 27 -18.620 1.492 -0.219 1.00 0.00 N ATOM 453 CA GLY A 27 -19.140 2.859 0.084 1.00 0.00 C ATOM 454 C GLY A 27 -18.005 3.890 0.060 1.00 0.00 C ATOM 455 O GLY A 27 -18.011 4.795 0.875 1.00 0.00 O ATOM 0 H GLY A 27 -18.478 1.313 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -19.902 3.133 -0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -19.620 2.862 1.063 1.00 0.00 H new ATOM 459 N LEU A 28 -17.045 3.770 -0.843 1.00 0.00 N ATOM 460 CA LEU A 28 -15.895 4.739 -0.929 1.00 0.00 C ATOM 461 C LEU A 28 -15.118 4.888 0.395 1.00 0.00 C ATOM 462 O LEU A 28 -14.387 5.847 0.568 1.00 0.00 O ATOM 463 CB LEU A 28 -16.513 6.071 -1.376 1.00 0.00 C ATOM 464 CG LEU A 28 -15.510 6.871 -2.216 1.00 0.00 C ATOM 465 CD1 LEU A 28 -16.100 7.157 -3.599 1.00 0.00 C ATOM 466 CD2 LEU A 28 -15.194 8.197 -1.518 1.00 0.00 C ATOM 0 H LEU A 28 -17.013 3.023 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.147 4.376 -1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.416 5.883 -1.957 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -16.811 6.652 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.595 6.288 -2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.382 7.726 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.320 6.216 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.018 7.734 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.481 8.763 -2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.111 8.775 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.765 7.998 -0.536 1.00 0.00 H new ATOM 478 N SER A 29 -15.269 3.954 1.309 1.00 0.00 N ATOM 479 CA SER A 29 -14.580 3.963 2.638 1.00 0.00 C ATOM 480 C SER A 29 -15.120 2.806 3.485 1.00 0.00 C ATOM 481 O SER A 29 -16.254 2.398 3.307 1.00 0.00 O ATOM 482 CB SER A 29 -14.917 5.276 3.353 1.00 0.00 C ATOM 483 OG SER A 29 -13.936 5.496 4.357 1.00 0.00 O ATOM 0 H SER A 29 -15.876 3.145 1.175 1.00 0.00 H new ATOM 0 HA SER A 29 -13.503 3.863 2.501 1.00 0.00 H new ATOM 0 HB2 SER A 29 -14.928 6.104 2.644 1.00 0.00 H new ATOM 0 HB3 SER A 29 -15.911 5.223 3.797 1.00 0.00 H new ATOM 0 HG SER A 29 -14.131 6.333 4.827 1.00 0.00 H new ATOM 489 N THR A 30 -14.314 2.302 4.391 1.00 0.00 N ATOM 490 CA THR A 30 -14.703 1.170 5.298 1.00 0.00 C ATOM 491 C THR A 30 -15.382 0.025 4.513 1.00 0.00 C ATOM 492 O THR A 30 -16.393 -0.504 4.952 1.00 0.00 O ATOM 493 CB THR A 30 -15.600 1.798 6.388 1.00 0.00 C ATOM 494 OG1 THR A 30 -15.112 3.077 6.791 1.00 0.00 O ATOM 495 CG2 THR A 30 -15.639 0.895 7.623 1.00 0.00 C ATOM 496 OXT THR A 30 -14.873 -0.320 3.456 1.00 0.00 O ATOM 0 H THR A 30 -13.365 2.643 4.545 1.00 0.00 H new ATOM 0 HA THR A 30 -13.838 0.693 5.760 1.00 0.00 H new ATOM 0 HB THR A 30 -16.597 1.909 5.961 1.00 0.00 H new ATOM 0 HG1 THR A 30 -15.701 3.450 7.480 1.00 0.00 H new ATOM 0 HG21 THR A 30 -16.274 1.347 8.385 1.00 0.00 H new ATOM 0 HG22 THR A 30 -16.041 -0.080 7.348 1.00 0.00 H new ATOM 0 HG23 THR A 30 -14.630 0.774 8.017 1.00 0.00 H new TER 504 THR A 30