USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 13 SER OG : rot 150:sc= -0.0368 USER MOD Set 1.2: A 14 SER OG : rot 140:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.434 K(o=-0.43,f=-1.5) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 23.824 8.588 -5.034 1.00 20.00 N ATOM 2 CA ASP A 1 23.028 7.430 -4.588 1.00 20.00 C ATOM 3 C ASP A 1 23.870 6.149 -4.627 1.00 20.00 C ATOM 4 O ASP A 1 23.807 5.388 -5.585 1.00 20.00 O ATOM 5 CB ASP A 1 21.732 7.333 -5.408 1.00 20.00 C ATOM 6 CG ASP A 1 20.713 6.481 -4.657 1.00 20.00 C ATOM 7 OD1 ASP A 1 20.631 6.710 -3.430 1.00 20.00 O ATOM 8 OD2 ASP A 1 20.073 5.624 -5.298 1.00 20.00 O ATOM 0 H1 ASP A 1 23.237 9.446 -5.001 1.00 20.00 H new ATOM 0 H2 ASP A 1 24.646 8.706 -4.408 1.00 20.00 H new ATOM 0 H3 ASP A 1 24.151 8.430 -6.008 1.00 20.00 H new ATOM 0 HA ASP A 1 22.731 7.566 -3.548 1.00 20.00 H new ATOM 0 HB2 ASP A 1 21.327 8.329 -5.586 1.00 20.00 H new ATOM 0 HB3 ASP A 1 21.939 6.894 -6.384 1.00 20.00 H new ATOM 15 N ALA A 2 24.733 5.957 -3.621 1.00 20.00 N ATOM 16 CA ALA A 2 25.636 4.799 -3.551 1.00 20.00 C ATOM 17 C ALA A 2 25.982 4.383 -2.110 1.00 20.00 C ATOM 18 O ALA A 2 26.056 3.188 -1.825 1.00 20.00 O ATOM 19 CB ALA A 2 26.901 5.106 -4.367 1.00 20.00 C ATOM 0 H ALA A 2 24.825 6.599 -2.833 1.00 20.00 H new ATOM 0 HA ALA A 2 25.117 3.941 -3.979 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.579 4.253 -4.322 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.627 5.298 -5.404 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.396 5.985 -3.954 1.00 20.00 H new ATOM 25 N TYR A 3 26.143 5.342 -1.183 1.00 20.00 N ATOM 26 CA TYR A 3 26.485 5.074 0.222 1.00 20.00 C ATOM 27 C TYR A 3 25.453 4.170 0.928 1.00 20.00 C ATOM 28 O TYR A 3 25.813 3.324 1.747 1.00 20.00 O ATOM 29 CB TYR A 3 26.674 6.408 0.967 1.00 20.00 C ATOM 30 CG TYR A 3 27.690 6.347 2.095 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.414 5.609 3.262 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.918 7.032 1.979 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.362 5.542 4.298 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.864 6.983 3.021 1.00 20.00 C ATOM 35 CZ TYR A 3 29.582 6.237 4.187 1.00 20.00 C ATOM 36 OH TYR A 3 30.453 6.220 5.231 1.00 20.00 O ATOM 0 H TYR A 3 26.038 6.335 -1.391 1.00 20.00 H new ATOM 0 HA TYR A 3 27.422 4.517 0.239 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.985 7.170 0.253 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.714 6.725 1.374 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.471 5.093 3.362 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.134 7.598 1.085 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.154 4.956 5.181 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.800 7.513 2.929 1.00 20.00 H new ATOM 0 HH TYR A 3 31.249 6.744 5.002 1.00 20.00 H new ATOM 46 N ALA A 4 24.172 4.295 0.557 1.00 20.00 N ATOM 47 CA ALA A 4 23.099 3.402 0.989 1.00 20.00 C ATOM 48 C ALA A 4 23.415 1.929 0.665 1.00 20.00 C ATOM 49 O ALA A 4 23.328 1.065 1.539 1.00 20.00 O ATOM 50 CB ALA A 4 21.795 3.866 0.324 1.00 20.00 C ATOM 0 H ALA A 4 23.850 5.037 -0.065 1.00 20.00 H new ATOM 0 HA ALA A 4 22.995 3.451 2.073 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.978 3.214 0.632 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.576 4.890 0.627 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.904 3.824 -0.760 1.00 20.00 H new ATOM 56 N GLN A 5 23.834 1.649 -0.578 1.00 20.00 N ATOM 57 CA GLN A 5 24.278 0.318 -0.983 1.00 20.00 C ATOM 58 C GLN A 5 25.589 -0.059 -0.277 1.00 20.00 C ATOM 59 O GLN A 5 25.698 -1.165 0.241 1.00 20.00 O ATOM 60 CB GLN A 5 24.429 0.230 -2.509 1.00 20.00 C ATOM 61 CG GLN A 5 24.213 -1.212 -3.007 1.00 20.00 C ATOM 62 CD GLN A 5 24.914 -1.482 -4.338 1.00 20.00 C ATOM 63 OE1 GLN A 5 25.724 -2.381 -4.481 1.00 20.00 O ATOM 64 NE2 GLN A 5 24.715 -0.681 -5.362 1.00 20.00 N ATOM 0 H GLN A 5 23.872 2.342 -1.326 1.00 20.00 H new ATOM 0 HA GLN A 5 23.515 -0.399 -0.681 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.710 0.895 -2.987 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.422 0.573 -2.799 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.582 -1.911 -2.257 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.145 -1.399 -3.118 1.00 20.00 H new ATOM 0 HE21 GLN A 5 24.046 0.085 -5.288 1.00 20.00 H new ATOM 0 HE22 GLN A 5 25.230 -0.826 -6.231 1.00 20.00 H new ATOM 73 N TRP A 6 26.554 0.870 -0.192 1.00 20.00 N ATOM 74 CA TRP A 6 27.837 0.668 0.493 1.00 20.00 C ATOM 75 C TRP A 6 27.654 0.058 1.891 1.00 20.00 C ATOM 76 O TRP A 6 28.254 -0.974 2.196 1.00 20.00 O ATOM 77 CB TRP A 6 28.621 1.989 0.546 1.00 20.00 C ATOM 78 CG TRP A 6 30.040 1.847 0.987 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.064 1.510 0.178 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.622 2.030 2.316 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.216 1.381 0.924 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.011 1.714 2.243 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.125 2.439 3.572 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.866 1.794 3.352 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.976 2.546 4.690 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.343 2.231 4.580 1.00 20.00 C ATOM 0 H TRP A 6 26.461 1.798 -0.605 1.00 20.00 H new ATOM 0 HA TRP A 6 28.418 -0.053 -0.082 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.605 2.447 -0.443 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.110 2.674 1.223 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.993 1.364 -0.890 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.112 1.076 0.544 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.076 2.674 3.678 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.908 1.524 3.263 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.576 2.872 5.639 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.990 2.325 5.440 1.00 20.00 H new ATOM 97 N LEU A 7 26.772 0.647 2.710 1.00 20.00 N ATOM 98 CA LEU A 7 26.392 0.095 4.013 1.00 20.00 C ATOM 99 C LEU A 7 25.638 -1.243 3.908 1.00 20.00 C ATOM 100 O LEU A 7 25.926 -2.142 4.695 1.00 20.00 O ATOM 101 CB LEU A 7 25.562 1.126 4.796 1.00 20.00 C ATOM 102 CG LEU A 7 26.356 2.369 5.244 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.388 3.423 5.785 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.381 2.045 6.339 1.00 20.00 C ATOM 0 H LEU A 7 26.301 1.523 2.484 1.00 20.00 H new ATOM 0 HA LEU A 7 27.316 -0.118 4.551 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.725 1.448 4.176 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.139 0.642 5.677 1.00 20.00 H new ATOM 0 HG LEU A 7 26.895 2.738 4.372 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.948 4.303 6.102 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.683 3.704 5.003 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.843 3.014 6.636 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.914 2.954 6.619 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.866 1.642 7.211 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.092 1.308 5.965 1.00 20.00 H new ATOM 116 N LYS A 8 24.716 -1.415 2.944 1.00 20.00 N ATOM 117 CA LYS A 8 23.974 -2.676 2.729 1.00 20.00 C ATOM 118 C LYS A 8 24.860 -3.896 2.474 1.00 20.00 C ATOM 119 O LYS A 8 24.454 -4.988 2.869 1.00 20.00 O ATOM 120 CB LYS A 8 22.982 -2.543 1.560 1.00 20.00 C ATOM 121 CG LYS A 8 21.658 -1.866 1.939 1.00 20.00 C ATOM 122 CD LYS A 8 20.503 -2.869 2.092 1.00 20.00 C ATOM 123 CE LYS A 8 20.692 -3.837 3.272 1.00 20.00 C ATOM 124 NZ LYS A 8 20.993 -5.224 2.836 1.00 20.00 N ATOM 0 H LYS A 8 24.461 -0.679 2.286 1.00 20.00 H new ATOM 0 HA LYS A 8 23.449 -2.846 3.669 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.454 -1.973 0.760 1.00 20.00 H new ATOM 0 HB3 LYS A 8 22.770 -3.535 1.162 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.787 -1.321 2.874 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.398 -1.132 1.176 1.00 20.00 H new ATOM 0 HD2 LYS A 8 19.570 -2.321 2.226 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.406 -3.444 1.171 1.00 20.00 H new ATOM 0 HE2 LYS A 8 21.502 -3.476 3.906 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.788 -3.841 3.881 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 21.111 -5.833 3.671 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.209 -5.583 2.254 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 21.870 -5.230 2.277 1.00 20.00 H new ATOM 138 N ASP A 9 26.020 -3.723 1.833 1.00 20.00 N ATOM 139 CA ASP A 9 27.026 -4.784 1.660 1.00 20.00 C ATOM 140 C ASP A 9 27.871 -5.043 2.925 1.00 20.00 C ATOM 141 O ASP A 9 28.577 -6.047 3.000 1.00 20.00 O ATOM 142 CB ASP A 9 27.959 -4.418 0.501 1.00 20.00 C ATOM 143 CG ASP A 9 27.206 -4.232 -0.809 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.729 -5.240 -1.367 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.160 -3.062 -1.252 1.00 20.00 O ATOM 0 H ASP A 9 26.293 -2.834 1.414 1.00 20.00 H new ATOM 0 HA ASP A 9 26.477 -5.702 1.450 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.494 -3.500 0.744 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.708 -5.200 0.379 1.00 20.00 H new ATOM 150 N GLY A 10 27.807 -4.149 3.922 1.00 20.00 N ATOM 151 CA GLY A 10 28.602 -4.193 5.153 1.00 20.00 C ATOM 152 C GLY A 10 29.731 -3.154 5.216 1.00 20.00 C ATOM 153 O GLY A 10 30.543 -3.188 6.140 1.00 20.00 O ATOM 0 H GLY A 10 27.177 -3.347 3.890 1.00 20.00 H new ATOM 0 HA2 GLY A 10 27.939 -4.043 6.005 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.034 -5.188 5.257 1.00 20.00 H new ATOM 157 N GLY A 11 29.796 -2.222 4.255 1.00 20.00 N ATOM 158 CA GLY A 11 30.785 -1.148 4.196 1.00 20.00 C ATOM 159 C GLY A 11 32.226 -1.677 4.149 1.00 20.00 C ATOM 160 O GLY A 11 32.580 -2.318 3.152 1.00 20.00 O ATOM 0 H GLY A 11 29.139 -2.198 3.475 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.598 -0.534 3.315 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.667 -0.502 5.066 1.00 20.00 H new ATOM 164 N PRO A 12 33.062 -1.445 5.189 1.00 20.00 N ATOM 165 CA PRO A 12 34.463 -1.873 5.208 1.00 20.00 C ATOM 166 C PRO A 12 34.683 -3.369 4.947 1.00 20.00 C ATOM 167 O PRO A 12 35.713 -3.725 4.379 1.00 20.00 O ATOM 168 CB PRO A 12 35.011 -1.489 6.589 1.00 20.00 C ATOM 169 CG PRO A 12 34.089 -0.367 7.053 1.00 20.00 C ATOM 170 CD PRO A 12 32.748 -0.750 6.434 1.00 20.00 C ATOM 0 HA PRO A 12 34.984 -1.378 4.388 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.988 -2.334 7.277 1.00 20.00 H new ATOM 0 HB3 PRO A 12 36.047 -1.155 6.529 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.032 -0.315 8.140 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.431 0.607 6.704 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.178 -1.392 7.106 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.139 0.134 6.244 1.00 20.00 H new ATOM 178 N SER A 13 33.726 -4.237 5.313 1.00 20.00 N ATOM 179 CA SER A 13 33.826 -5.695 5.135 1.00 20.00 C ATOM 180 C SER A 13 34.080 -6.101 3.682 1.00 20.00 C ATOM 181 O SER A 13 34.847 -7.023 3.416 1.00 20.00 O ATOM 182 CB SER A 13 32.542 -6.372 5.629 1.00 20.00 C ATOM 183 OG SER A 13 31.416 -5.896 4.914 1.00 20.00 O ATOM 0 H SER A 13 32.851 -3.943 5.746 1.00 20.00 H new ATOM 0 HA SER A 13 34.683 -6.024 5.723 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.625 -7.452 5.508 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.410 -6.180 6.694 1.00 20.00 H new ATOM 0 HG SER A 13 30.738 -6.602 4.864 1.00 20.00 H new ATOM 189 N SER A 14 33.427 -5.406 2.748 1.00 20.00 N ATOM 190 CA SER A 14 33.467 -5.686 1.312 1.00 20.00 C ATOM 191 C SER A 14 34.692 -5.085 0.618 1.00 20.00 C ATOM 192 O SER A 14 34.959 -5.412 -0.535 1.00 20.00 O ATOM 193 CB SER A 14 32.236 -5.088 0.625 1.00 20.00 C ATOM 194 OG SER A 14 31.078 -5.127 1.428 1.00 20.00 O ATOM 0 H SER A 14 32.837 -4.607 2.979 1.00 20.00 H new ATOM 0 HA SER A 14 33.502 -6.772 1.224 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.447 -4.054 0.352 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.046 -5.630 -0.302 1.00 20.00 H new ATOM 0 HG SER A 14 30.576 -4.292 1.319 1.00 20.00 H new ATOM 200 N GLY A 15 35.379 -4.132 1.262 1.00 20.00 N ATOM 201 CA GLY A 15 36.533 -3.405 0.722 1.00 20.00 C ATOM 202 C GLY A 15 36.243 -2.429 -0.432 1.00 20.00 C ATOM 203 O GLY A 15 37.137 -1.675 -0.816 1.00 20.00 O ATOM 0 H GLY A 15 35.137 -3.836 2.208 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.996 -2.846 1.535 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.266 -4.134 0.378 1.00 20.00 H new ATOM 207 N ARG A 16 35.018 -2.406 -0.977 1.00 20.00 N ATOM 208 CA ARG A 16 34.561 -1.459 -2.008 1.00 20.00 C ATOM 209 C ARG A 16 34.785 0.001 -1.555 1.00 20.00 C ATOM 210 O ARG A 16 34.320 0.352 -0.469 1.00 20.00 O ATOM 211 CB ARG A 16 33.103 -1.761 -2.417 1.00 20.00 C ATOM 212 CG ARG A 16 32.051 -1.710 -1.289 1.00 20.00 C ATOM 213 CD ARG A 16 30.865 -2.664 -1.534 1.00 20.00 C ATOM 214 NE ARG A 16 29.588 -1.995 -1.824 1.00 20.00 N ATOM 215 CZ ARG A 16 29.118 -1.555 -2.979 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.860 -1.409 -4.048 1.00 20.00 N ATOM 217 NH2 ARG A 16 27.841 -1.311 -3.063 1.00 20.00 N ATOM 0 H ARG A 16 34.292 -3.068 -0.704 1.00 20.00 H new ATOM 0 HA ARG A 16 35.164 -1.590 -2.906 1.00 20.00 H new ATOM 0 HB2 ARG A 16 32.810 -1.050 -3.190 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.073 -2.753 -2.868 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.527 -1.966 -0.342 1.00 20.00 H new ATOM 0 HG3 ARG A 16 31.677 -0.691 -1.193 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.112 -3.322 -2.367 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.737 -3.296 -0.655 1.00 20.00 H new ATOM 0 HE ARG A 16 28.978 -1.850 -1.020 1.00 20.00 H new ATOM 0 HH11 ARG A 16 30.853 -1.639 -4.015 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.445 -1.065 -4.914 1.00 20.00 H new ATOM 0 HH21 ARG A 16 27.239 -1.460 -2.253 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.443 -0.970 -3.938 1.00 20.00 H new ATOM 231 N PRO A 17 35.493 0.852 -2.329 1.00 20.00 N ATOM 232 CA PRO A 17 35.752 2.247 -1.961 1.00 20.00 C ATOM 233 C PRO A 17 34.467 3.022 -1.594 1.00 20.00 C ATOM 234 O PRO A 17 33.513 2.994 -2.376 1.00 20.00 O ATOM 235 CB PRO A 17 36.458 2.873 -3.171 1.00 20.00 C ATOM 236 CG PRO A 17 37.144 1.684 -3.835 1.00 20.00 C ATOM 237 CD PRO A 17 36.170 0.535 -3.580 1.00 20.00 C ATOM 0 HA PRO A 17 36.367 2.294 -1.062 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.749 3.355 -3.844 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.177 3.634 -2.867 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.299 1.852 -4.901 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.123 1.487 -3.397 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.455 0.441 -4.397 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.698 -0.416 -3.508 1.00 20.00 H new ATOM 245 N PRO A 18 34.405 3.706 -0.433 1.00 20.00 N ATOM 246 CA PRO A 18 33.244 4.511 -0.060 1.00 20.00 C ATOM 247 C PRO A 18 33.070 5.717 -0.998 1.00 20.00 C ATOM 248 O PRO A 18 34.047 6.408 -1.291 1.00 20.00 O ATOM 249 CB PRO A 18 33.469 4.954 1.389 1.00 20.00 C ATOM 250 CG PRO A 18 34.980 4.847 1.580 1.00 20.00 C ATOM 251 CD PRO A 18 35.393 3.719 0.635 1.00 20.00 C ATOM 0 HA PRO A 18 32.325 3.931 -0.149 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.117 5.972 1.554 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.932 4.314 2.089 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.481 5.782 1.329 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.236 4.616 2.614 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.394 3.890 0.238 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.416 2.762 1.157 1.00 20.00 H new ATOM 259 N PRO A 19 31.836 6.011 -1.449 1.00 20.00 N ATOM 260 CA PRO A 19 31.555 7.178 -2.275 1.00 20.00 C ATOM 261 C PRO A 19 31.640 8.449 -1.416 1.00 20.00 C ATOM 262 O PRO A 19 30.997 8.549 -0.371 1.00 20.00 O ATOM 263 CB PRO A 19 30.160 6.928 -2.855 1.00 20.00 C ATOM 264 CG PRO A 19 29.474 6.075 -1.788 1.00 20.00 C ATOM 265 CD PRO A 19 30.611 5.283 -1.150 1.00 20.00 C ATOM 0 HA PRO A 19 32.272 7.326 -3.083 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.624 7.862 -3.027 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.211 6.408 -3.812 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.960 6.695 -1.053 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.726 5.414 -2.227 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.465 5.193 -0.074 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.653 4.271 -1.552 1.00 20.00 H new ATOM 273 N SER A 20 32.475 9.407 -1.828 1.00 20.00 N ATOM 274 CA SER A 20 32.663 10.722 -1.199 1.00 20.00 C ATOM 275 C SER A 20 32.816 11.790 -2.276 1.00 20.00 C ATOM 276 O SER A 20 33.583 11.518 -3.226 1.00 20.00 O ATOM 277 CB SER A 20 33.893 10.716 -0.290 1.00 20.00 C ATOM 278 OG SER A 20 33.659 9.774 0.732 1.00 20.00 O ATOM 279 OXT SER A 20 32.147 12.833 -2.131 1.00 20.00 O ATOM 0 H SER A 20 33.068 9.283 -2.649 1.00 20.00 H new ATOM 0 HA SER A 20 31.787 10.945 -0.590 1.00 20.00 H new ATOM 0 HB2 SER A 20 34.787 10.454 -0.856 1.00 20.00 H new ATOM 0 HB3 SER A 20 34.062 11.706 0.133 1.00 20.00 H new ATOM 0 HG SER A 20 34.432 9.745 1.333 1.00 20.00 H new TER 285 SER A 20