USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 114 hydrogens (16 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 13 DPN H2 : A 13 DPN N : A 12 SER C :(H bumps) USER MOD NoAdj-H: A 13 DPN H : A 13 DPN N : A 12 SER C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 136:sc= 0.0296 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0196 X(o=-0.02,f=-0.31) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.565) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 15 THR OG1 : rot -70:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.399 -0.820 -2.985 1.00 0.00 N ATOM 2 CA ASP A 1 5.312 -1.457 -3.761 1.00 0.00 C ATOM 3 C ASP A 1 4.908 -2.782 -3.111 1.00 0.00 C ATOM 4 O ASP A 1 5.777 -3.518 -2.635 1.00 0.00 O ATOM 5 CB ASP A 1 5.724 -1.680 -5.221 1.00 0.00 C ATOM 6 CG ASP A 1 4.525 -2.204 -6.015 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.766 -1.373 -6.564 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.318 -3.439 -6.054 1.00 0.00 O ATOM 0 H1 ASP A 1 7.125 -0.458 -3.636 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.012 -0.033 -2.426 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.826 -1.521 -2.346 1.00 0.00 H new ATOM 0 HA ASP A 1 4.455 -0.784 -3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.082 -0.747 -5.656 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.548 -2.392 -5.273 1.00 0.00 H new ATOM 15 N TRP A 2 3.606 -3.095 -3.073 1.00 0.00 N ATOM 16 CA TRP A 2 3.072 -4.339 -2.509 1.00 0.00 C ATOM 17 C TRP A 2 2.013 -4.978 -3.422 1.00 0.00 C ATOM 18 O TRP A 2 1.144 -5.720 -2.956 1.00 0.00 O ATOM 19 CB TRP A 2 2.546 -4.073 -1.084 1.00 0.00 C ATOM 20 CG TRP A 2 1.318 -3.212 -0.974 1.00 0.00 C ATOM 21 CD1 TRP A 2 1.281 -1.866 -1.098 1.00 0.00 C ATOM 22 CD2 TRP A 2 -0.067 -3.618 -0.722 1.00 0.00 C ATOM 23 NE1 TRP A 2 -0.015 -1.415 -0.963 1.00 0.00 N ATOM 24 CE2 TRP A 2 -0.894 -2.454 -0.737 1.00 0.00 C ATOM 25 CE3 TRP A 2 -0.712 -4.853 -0.485 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.284 -2.515 -0.545 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -2.105 -4.927 -0.289 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.892 -3.762 -0.322 1.00 0.00 C ATOM 0 H TRP A 2 2.882 -2.478 -3.441 1.00 0.00 H new ATOM 0 HA TRP A 2 3.877 -5.071 -2.443 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.333 -5.033 -0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.344 -3.605 -0.507 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.140 -1.237 -1.277 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.290 -0.435 -1.023 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.125 -5.759 -0.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.879 -1.614 -0.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.572 -5.885 -0.112 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.960 -3.826 -0.176 1.00 0.00 H new ATOM 39 N GLU A 3 2.063 -4.668 -4.717 1.00 0.00 N ATOM 40 CA GLU A 3 1.114 -5.165 -5.707 1.00 0.00 C ATOM 41 C GLU A 3 1.425 -6.640 -6.026 1.00 0.00 C ATOM 42 O GLU A 3 2.466 -7.175 -5.626 1.00 0.00 O ATOM 43 CB GLU A 3 1.152 -4.261 -6.956 1.00 0.00 C ATOM 44 CG GLU A 3 -0.187 -4.163 -7.706 1.00 0.00 C ATOM 45 CD GLU A 3 -1.253 -3.386 -6.915 1.00 0.00 C ATOM 46 OE1 GLU A 3 -1.238 -2.132 -6.939 1.00 0.00 O ATOM 47 OE2 GLU A 3 -2.134 -4.025 -6.292 1.00 0.00 O ATOM 0 H GLU A 3 2.776 -4.055 -5.112 1.00 0.00 H new ATOM 0 HA GLU A 3 0.098 -5.130 -5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.462 -3.260 -6.656 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.912 -4.638 -7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.026 -3.675 -8.667 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.556 -5.167 -7.916 1.00 0.00 H new ATOM 54 N TYR A 4 0.520 -7.308 -6.747 1.00 0.00 N ATOM 55 CA TYR A 4 0.676 -8.697 -7.170 1.00 0.00 C ATOM 56 C TYR A 4 1.952 -8.889 -7.999 1.00 0.00 C ATOM 57 O TYR A 4 2.324 -8.032 -8.805 1.00 0.00 O ATOM 58 CB TYR A 4 -0.561 -9.126 -7.963 1.00 0.00 C ATOM 59 CG TYR A 4 -0.537 -10.558 -8.467 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.672 -11.626 -7.560 1.00 0.00 C ATOM 61 CD2 TYR A 4 -0.390 -10.823 -9.843 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.660 -12.955 -8.022 1.00 0.00 C ATOM 63 CE2 TYR A 4 -0.382 -12.148 -10.315 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.517 -13.222 -9.404 1.00 0.00 C ATOM 65 OH TYR A 4 -0.515 -14.513 -9.847 1.00 0.00 O ATOM 0 H TYR A 4 -0.356 -6.888 -7.057 1.00 0.00 H new ATOM 0 HA TYR A 4 0.772 -9.325 -6.285 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.441 -8.993 -7.334 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.676 -8.458 -8.817 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.785 -11.424 -6.505 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.283 -10.004 -10.539 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.760 -13.771 -7.322 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.273 -12.345 -11.371 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.409 -14.524 -10.821 1.00 0.00 H new ATOM 75 N HIS A 5 2.594 -10.040 -7.811 1.00 0.00 N ATOM 76 CA HIS A 5 3.791 -10.483 -8.518 1.00 0.00 C ATOM 77 C HIS A 5 3.426 -11.655 -9.434 1.00 0.00 C ATOM 78 O HIS A 5 2.631 -12.519 -9.051 1.00 0.00 O ATOM 79 CB HIS A 5 4.883 -10.896 -7.516 1.00 0.00 C ATOM 80 CG HIS A 5 4.498 -12.037 -6.604 1.00 0.00 C ATOM 81 ND1 HIS A 5 3.725 -11.915 -5.444 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.830 -13.349 -6.780 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.611 -13.162 -4.956 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.261 -14.043 -5.737 1.00 0.00 N ATOM 0 H HIS A 5 2.275 -10.724 -7.125 1.00 0.00 H new ATOM 0 HA HIS A 5 4.182 -9.664 -9.121 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.779 -11.177 -8.070 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.144 -10.032 -6.905 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.424 -13.762 -7.582 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.070 -13.422 -4.058 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.322 -15.050 -5.583 1.00 0.00 H new ATOM 92 N ALA A 6 4.008 -11.697 -10.635 1.00 0.00 N ATOM 93 CA ALA A 6 3.844 -12.813 -11.552 1.00 0.00 C ATOM 94 C ALA A 6 4.703 -13.990 -11.084 1.00 0.00 C ATOM 95 O ALA A 6 5.676 -13.819 -10.346 1.00 0.00 O ATOM 96 CB ALA A 6 4.207 -12.387 -12.982 1.00 0.00 C ATOM 0 H ALA A 6 4.607 -10.953 -10.994 1.00 0.00 H new ATOM 0 HA ALA A 6 2.801 -13.129 -11.558 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.079 -13.233 -13.657 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.555 -11.571 -13.295 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.244 -12.054 -13.010 1.00 0.00 H new ATOM 102 N HIS A 7 4.342 -15.187 -11.542 1.00 0.00 N ATOM 103 CA HIS A 7 5.099 -16.411 -11.296 1.00 0.00 C ATOM 104 C HIS A 7 6.303 -16.538 -12.256 1.00 0.00 C ATOM 105 O HIS A 7 7.429 -16.610 -11.749 1.00 0.00 O ATOM 106 CB HIS A 7 4.162 -17.636 -11.307 1.00 0.00 C ATOM 107 CG HIS A 7 4.875 -18.965 -11.423 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.851 -19.461 -10.583 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.691 -19.893 -12.415 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.243 -20.653 -11.065 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.562 -20.965 -12.185 1.00 0.00 N ATOM 0 H HIS A 7 3.503 -15.335 -12.103 1.00 0.00 H new ATOM 0 HA HIS A 7 5.533 -16.363 -10.297 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.570 -17.634 -10.392 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.464 -17.538 -12.139 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.993 -19.811 -13.235 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.001 -21.277 -10.615 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.661 -21.809 -12.749 1.00 0.00 H new ATOM 119 N PRO A 8 6.134 -16.582 -13.599 1.00 0.00 N ATOM 120 CA PRO A 8 7.245 -16.858 -14.509 1.00 0.00 C ATOM 121 C PRO A 8 8.176 -15.651 -14.696 1.00 0.00 C ATOM 122 O PRO A 8 9.383 -15.838 -14.851 1.00 0.00 O ATOM 123 CB PRO A 8 6.599 -17.290 -15.828 1.00 0.00 C ATOM 124 CG PRO A 8 5.289 -16.516 -15.823 1.00 0.00 C ATOM 125 CD PRO A 8 4.885 -16.545 -14.352 1.00 0.00 C ATOM 0 HA PRO A 8 7.892 -17.636 -14.103 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.219 -17.033 -16.687 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.434 -18.367 -15.865 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.420 -15.497 -16.186 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.539 -16.987 -16.458 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.296 -15.666 -14.090 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.270 -17.417 -14.132 1.00 0.00 H new ATOM 133 N LYS A 9 7.639 -14.424 -14.682 1.00 0.00 N ATOM 134 CA LYS A 9 8.406 -13.192 -14.835 1.00 0.00 C ATOM 135 C LYS A 9 8.670 -12.578 -13.449 1.00 0.00 C ATOM 136 O LYS A 9 7.747 -12.533 -12.630 1.00 0.00 O ATOM 137 CB LYS A 9 7.621 -12.253 -15.762 1.00 0.00 C ATOM 138 CG LYS A 9 8.401 -10.990 -16.160 1.00 0.00 C ATOM 139 CD LYS A 9 7.632 -10.040 -17.092 1.00 0.00 C ATOM 140 CE LYS A 9 7.377 -10.598 -18.504 1.00 0.00 C ATOM 141 NZ LYS A 9 6.106 -11.357 -18.623 1.00 0.00 N ATOM 0 H LYS A 9 6.639 -14.262 -14.561 1.00 0.00 H new ATOM 0 HA LYS A 9 9.380 -13.379 -15.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.341 -12.797 -16.664 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.695 -11.958 -15.268 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.678 -10.448 -15.256 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.328 -11.289 -16.649 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.674 -9.798 -16.632 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.189 -9.107 -17.179 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.365 -9.772 -19.215 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.206 -11.248 -18.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.256 -12.194 -19.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.792 -11.658 -17.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.379 -10.751 -19.053 1.00 0.00 H new HETATM 155 N HYP A 10 9.893 -12.105 -13.161 1.00 0.00 N HETATM 156 CA HYP A 10 10.218 -11.492 -11.882 1.00 0.00 C HETATM 157 C HYP A 10 9.637 -10.075 -11.791 1.00 0.00 C HETATM 158 O HYP A 10 9.126 -9.536 -12.774 1.00 0.00 O HETATM 159 CB HYP A 10 11.746 -11.512 -11.798 1.00 0.00 C HETATM 160 CG HYP A 10 12.193 -11.472 -13.254 1.00 0.00 C HETATM 161 CD HYP A 10 11.047 -12.102 -14.042 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.400 -12.176 -13.461 1.00 0.00 O HETATM 0 HD23 HYP A 10 11.301 -13.116 -14.352 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.841 -11.533 -14.949 1.00 0.00 H new HETATM 0 HG HYP A 10 12.400 -10.450 -13.573 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.649 -12.127 -14.407 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.127 -10.657 -11.239 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.107 -12.408 -11.294 1.00 0.00 H new HETATM 0 HA HYP A 10 9.782 -12.030 -11.041 1.00 0.00 H new ATOM 170 N ASN A 11 9.762 -9.476 -10.605 1.00 0.00 N ATOM 171 CA ASN A 11 9.191 -8.181 -10.226 1.00 0.00 C ATOM 172 C ASN A 11 9.616 -7.088 -11.206 1.00 0.00 C ATOM 173 O ASN A 11 8.858 -6.686 -12.091 1.00 0.00 O ATOM 174 CB ASN A 11 9.628 -7.821 -8.791 1.00 0.00 C ATOM 175 CG ASN A 11 8.939 -8.633 -7.690 1.00 0.00 C ATOM 176 OD1 ASN A 11 7.996 -9.385 -7.928 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.405 -8.500 -6.453 1.00 0.00 N ATOM 0 H ASN A 11 10.291 -9.902 -9.844 1.00 0.00 H new ATOM 0 HA ASN A 11 8.104 -8.255 -10.261 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.706 -7.962 -8.708 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.431 -6.763 -8.620 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.980 -9.025 -5.689 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.188 -7.873 -6.268 1.00 0.00 H new ATOM 184 N SER A 12 10.858 -6.624 -11.074 1.00 0.00 N ATOM 185 CA SER A 12 11.434 -5.591 -11.922 1.00 0.00 C ATOM 186 C SER A 12 11.478 -6.043 -13.389 1.00 0.00 C ATOM 187 O SER A 12 11.529 -5.205 -14.288 1.00 0.00 O ATOM 188 CB SER A 12 12.835 -5.250 -11.395 1.00 0.00 C ATOM 189 OG SER A 12 12.840 -5.168 -9.971 1.00 0.00 O ATOM 0 H SER A 12 11.501 -6.965 -10.360 1.00 0.00 H new ATOM 0 HA SER A 12 10.811 -4.697 -11.889 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.545 -6.010 -11.721 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.166 -4.302 -11.819 1.00 0.00 H new ATOM 0 HG SER A 12 13.743 -4.951 -9.659 1.00 0.00 H new HETATM 195 N DPN A 13 11.411 -7.364 -13.616 1.00 0.00 N HETATM 196 CA DPN A 13 11.314 -8.045 -14.900 1.00 0.00 C HETATM 197 C DPN A 13 10.291 -7.416 -15.863 1.00 0.00 C HETATM 198 O DPN A 13 10.460 -7.472 -17.083 1.00 0.00 O HETATM 199 CB DPN A 13 12.710 -8.293 -15.491 1.00 0.00 C HETATM 200 CG DPN A 13 13.682 -7.127 -15.508 1.00 0.00 C HETATM 201 CD1 DPN A 13 13.854 -6.356 -16.673 1.00 0.00 C HETATM 202 CD2 DPN A 13 14.440 -6.831 -14.355 1.00 0.00 C HETATM 203 CE1 DPN A 13 14.781 -5.299 -16.688 1.00 0.00 C HETATM 204 CE2 DPN A 13 15.361 -5.768 -14.370 1.00 0.00 C HETATM 205 CZ DPN A 13 15.534 -5.004 -15.538 1.00 0.00 C HETATM 0 HZ DPN A 13 16.252 -4.184 -15.552 1.00 0.00 H new HETATM 0 HE2 DPN A 13 15.941 -5.536 -13.476 1.00 0.00 H new HETATM 0 HE1 DPN A 13 14.916 -4.707 -17.593 1.00 0.00 H new HETATM 0 HD2 DPN A 13 14.312 -7.427 -13.451 1.00 0.00 H new HETATM 0 HD1 DPN A 13 13.268 -6.579 -17.565 1.00 0.00 H new HETATM 0 HB3 DPN A 13 13.172 -9.107 -14.933 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.584 -8.641 -16.516 1.00 0.00 H new HETATM 0 HA DPN A 13 10.885 -9.031 -14.722 1.00 0.00 H new ATOM 215 N TRP A 14 9.213 -6.830 -15.328 1.00 0.00 N ATOM 216 CA TRP A 14 8.189 -6.158 -16.128 1.00 0.00 C ATOM 217 C TRP A 14 8.690 -4.903 -16.866 1.00 0.00 C ATOM 218 O TRP A 14 8.000 -4.446 -17.782 1.00 0.00 O ATOM 219 CB TRP A 14 7.005 -5.794 -15.220 1.00 0.00 C ATOM 220 CG TRP A 14 5.916 -6.813 -15.111 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.206 -7.347 -16.131 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.322 -7.349 -13.899 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.224 -8.180 -15.630 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.230 -8.195 -14.251 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.576 -7.154 -12.531 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.417 -8.803 -13.281 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.790 -7.775 -11.554 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.701 -8.589 -11.921 1.00 0.00 C ATOM 0 H TRP A 14 9.028 -6.810 -14.325 1.00 0.00 H new ATOM 0 HA TRP A 14 7.888 -6.859 -16.907 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.389 -5.596 -14.219 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.568 -4.864 -15.584 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.380 -7.152 -17.179 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.576 -8.716 -16.207 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.392 -6.514 -12.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.585 -9.426 -13.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.021 -7.629 -10.509 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.086 -9.047 -11.160 1.00 0.00 H new ATOM 239 N THR A 15 9.824 -4.313 -16.471 1.00 0.00 N ATOM 240 CA THR A 15 10.287 -3.053 -17.054 1.00 0.00 C ATOM 241 C THR A 15 10.786 -3.254 -18.495 1.00 0.00 C ATOM 242 O THR A 15 10.646 -2.309 -19.307 1.00 0.00 O ATOM 243 CB THR A 15 11.291 -2.329 -16.134 1.00 0.00 C ATOM 244 OG1 THR A 15 12.408 -3.119 -15.767 1.00 0.00 O ATOM 245 CG2 THR A 15 10.604 -1.823 -14.855 1.00 0.00 C ATOM 246 OXT THR A 15 11.279 -4.355 -18.842 1.00 0.00 O ATOM 0 H THR A 15 10.437 -4.690 -15.749 1.00 0.00 H new ATOM 0 HA THR A 15 9.435 -2.378 -17.129 1.00 0.00 H new ATOM 0 HB THR A 15 11.662 -1.493 -16.727 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.121 -3.825 -15.150 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.335 -1.317 -14.225 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.809 -1.126 -15.120 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.180 -2.667 -14.312 1.00 0.00 H new TER 254 THR A 15