USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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 Single : A 1 ASP N :NH3+ 166:sc= 0.488 (180deg=0.429) USER MOD Single : A 3 TYR OH : rot 61:sc= 0.0292 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 93:sc= 1.31 USER MOD Single : A 14 SER OG : rot -92:sc= 0.104 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 21.464 6.593 -4.077 1.00 20.00 N ATOM 2 CA ASP A 1 22.746 6.821 -3.378 1.00 20.00 C ATOM 3 C ASP A 1 23.653 5.606 -3.363 1.00 20.00 C ATOM 4 O ASP A 1 23.241 4.525 -2.949 1.00 20.00 O ATOM 5 CB ASP A 1 22.484 7.311 -1.954 1.00 20.00 C ATOM 6 CG ASP A 1 22.146 8.788 -2.063 1.00 20.00 C ATOM 7 OD1 ASP A 1 21.166 9.040 -2.800 1.00 20.00 O ATOM 8 OD2 ASP A 1 22.939 9.598 -1.546 1.00 20.00 O ATOM 0 H1 ASP A 1 20.804 7.364 -3.851 1.00 20.00 H new ATOM 0 H2 ASP A 1 21.628 6.567 -5.104 1.00 20.00 H new ATOM 0 H3 ASP A 1 21.057 5.687 -3.769 1.00 20.00 H new ATOM 0 HA ASP A 1 23.277 7.587 -3.943 1.00 20.00 H new ATOM 0 HB2 ASP A 1 21.663 6.758 -1.498 1.00 20.00 H new ATOM 0 HB3 ASP A 1 23.360 7.159 -1.324 1.00 20.00 H new ATOM 15 N ALA A 2 24.908 5.815 -3.770 1.00 20.00 N ATOM 16 CA ALA A 2 25.968 4.821 -3.656 1.00 20.00 C ATOM 17 C ALA A 2 26.308 4.504 -2.188 1.00 20.00 C ATOM 18 O ALA A 2 26.485 3.336 -1.855 1.00 20.00 O ATOM 19 CB ALA A 2 27.190 5.329 -4.430 1.00 20.00 C ATOM 0 H ALA A 2 25.216 6.691 -4.192 1.00 20.00 H new ATOM 0 HA ALA A 2 25.629 3.879 -4.088 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.996 4.599 -4.357 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.924 5.472 -5.477 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.520 6.277 -4.007 1.00 20.00 H new ATOM 25 N TYR A 3 26.357 5.511 -1.298 1.00 20.00 N ATOM 26 CA TYR A 3 26.691 5.317 0.123 1.00 20.00 C ATOM 27 C TYR A 3 25.662 4.433 0.847 1.00 20.00 C ATOM 28 O TYR A 3 26.023 3.576 1.655 1.00 20.00 O ATOM 29 CB TYR A 3 26.848 6.673 0.837 1.00 20.00 C ATOM 30 CG TYR A 3 27.846 6.625 1.984 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.566 5.892 3.155 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.090 7.271 1.853 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.548 5.753 4.154 1.00 20.00 C ATOM 34 CE2 TYR A 3 30.079 7.132 2.843 1.00 20.00 C ATOM 35 CZ TYR A 3 29.815 6.351 3.989 1.00 20.00 C ATOM 36 OH TYR A 3 30.776 6.156 4.931 1.00 20.00 O ATOM 0 H TYR A 3 26.166 6.482 -1.544 1.00 20.00 H new ATOM 0 HA TYR A 3 27.645 4.792 0.160 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.168 7.424 0.114 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.878 6.991 1.219 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.596 5.436 3.286 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.287 7.880 0.983 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.331 5.188 5.048 1.00 20.00 H new ATOM 0 HE2 TYR A 3 31.035 7.620 2.727 1.00 20.00 H new ATOM 0 HH TYR A 3 30.981 5.200 4.996 1.00 20.00 H new ATOM 46 N ALA A 4 24.375 4.599 0.516 1.00 20.00 N ATOM 47 CA ALA A 4 23.305 3.738 1.010 1.00 20.00 C ATOM 48 C ALA A 4 23.596 2.264 0.685 1.00 20.00 C ATOM 49 O ALA A 4 23.537 1.409 1.571 1.00 20.00 O ATOM 50 CB ALA A 4 21.973 4.212 0.414 1.00 20.00 C ATOM 0 H ALA A 4 24.050 5.340 -0.106 1.00 20.00 H new ATOM 0 HA ALA A 4 23.242 3.807 2.096 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.165 3.576 0.776 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.786 5.243 0.715 1.00 20.00 H new ATOM 0 HB3 ALA A 4 22.020 4.155 -0.673 1.00 20.00 H new ATOM 56 N GLN A 5 23.956 1.978 -0.573 1.00 20.00 N ATOM 57 CA GLN A 5 24.324 0.636 -1.015 1.00 20.00 C ATOM 58 C GLN A 5 25.638 0.157 -0.378 1.00 20.00 C ATOM 59 O GLN A 5 25.693 -0.963 0.117 1.00 20.00 O ATOM 60 CB GLN A 5 24.354 0.593 -2.550 1.00 20.00 C ATOM 61 CG GLN A 5 23.988 -0.802 -3.090 1.00 20.00 C ATOM 62 CD GLN A 5 23.210 -0.705 -4.398 1.00 20.00 C ATOM 63 OE1 GLN A 5 23.720 -0.958 -5.476 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.948 -0.314 -4.345 1.00 20.00 N ATOM 0 H GLN A 5 23.999 2.678 -1.313 1.00 20.00 H new ATOM 0 HA GLN A 5 23.567 -0.069 -0.672 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.658 1.331 -2.948 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.348 0.870 -2.902 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.897 -1.383 -3.248 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.393 -1.336 -2.349 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.517 -0.101 -3.445 1.00 20.00 H new ATOM 0 HE22 GLN A 5 21.405 -0.225 -5.204 1.00 20.00 H new ATOM 73 N TRP A 6 26.657 1.026 -0.296 1.00 20.00 N ATOM 74 CA TRP A 6 27.939 0.765 0.370 1.00 20.00 C ATOM 75 C TRP A 6 27.748 0.150 1.763 1.00 20.00 C ATOM 76 O TRP A 6 28.319 -0.901 2.056 1.00 20.00 O ATOM 77 CB TRP A 6 28.769 2.060 0.434 1.00 20.00 C ATOM 78 CG TRP A 6 30.176 1.872 0.902 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.203 1.507 0.110 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.744 2.042 2.239 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.335 1.325 0.876 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.119 1.664 2.192 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.248 2.491 3.482 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.957 1.710 3.316 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.084 2.567 4.614 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.434 2.181 4.532 1.00 20.00 C ATOM 0 H TRP A 6 26.608 1.959 -0.705 1.00 20.00 H new ATOM 0 HA TRP A 6 28.485 0.029 -0.220 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.787 2.515 -0.557 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.269 2.764 1.099 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.148 1.377 -0.961 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.224 0.981 0.512 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.211 2.781 3.567 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.986 1.389 3.248 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.685 2.924 5.552 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.068 2.247 5.404 1.00 20.00 H new ATOM 97 N LEU A 7 26.896 0.768 2.593 1.00 20.00 N ATOM 98 CA LEU A 7 26.513 0.223 3.896 1.00 20.00 C ATOM 99 C LEU A 7 25.751 -1.109 3.777 1.00 20.00 C ATOM 100 O LEU A 7 26.102 -2.047 4.490 1.00 20.00 O ATOM 101 CB LEU A 7 25.702 1.265 4.685 1.00 20.00 C ATOM 102 CG LEU A 7 26.509 2.517 5.087 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.559 3.581 5.640 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.569 2.212 6.153 1.00 20.00 C ATOM 0 H LEU A 7 26.454 1.661 2.376 1.00 20.00 H new ATOM 0 HA LEU A 7 27.429 0.001 4.444 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.846 1.574 4.085 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.306 0.796 5.586 1.00 20.00 H new ATOM 0 HG LEU A 7 27.019 2.871 4.191 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.129 4.466 5.924 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.829 3.849 4.876 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.041 3.187 6.514 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.109 3.126 6.401 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.083 1.823 7.048 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.269 1.470 5.768 1.00 20.00 H new ATOM 116 N LYS A 8 24.754 -1.222 2.879 1.00 20.00 N ATOM 117 CA LYS A 8 23.983 -2.465 2.653 1.00 20.00 C ATOM 118 C LYS A 8 24.869 -3.673 2.342 1.00 20.00 C ATOM 119 O LYS A 8 24.636 -4.741 2.900 1.00 20.00 O ATOM 120 CB LYS A 8 22.933 -2.300 1.533 1.00 20.00 C ATOM 121 CG LYS A 8 21.515 -2.036 2.055 1.00 20.00 C ATOM 122 CD LYS A 8 21.346 -0.612 2.592 1.00 20.00 C ATOM 123 CE LYS A 8 19.985 -0.454 3.270 1.00 20.00 C ATOM 124 NZ LYS A 8 19.917 0.819 4.024 1.00 20.00 N ATOM 0 H LYS A 8 24.457 -0.449 2.284 1.00 20.00 H new ATOM 0 HA LYS A 8 23.472 -2.656 3.597 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.232 -1.476 0.885 1.00 20.00 H new ATOM 0 HB3 LYS A 8 22.924 -3.201 0.920 1.00 20.00 H new ATOM 0 HG2 LYS A 8 20.798 -2.206 1.252 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.283 -2.749 2.846 1.00 20.00 H new ATOM 0 HD2 LYS A 8 22.141 -0.388 3.303 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.438 0.104 1.775 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.195 -0.480 2.520 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.811 -1.292 3.945 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.984 0.905 4.476 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.658 0.830 4.754 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.061 1.617 3.372 1.00 20.00 H new ATOM 138 N ASP A 9 25.877 -3.512 1.480 1.00 20.00 N ATOM 139 CA ASP A 9 26.833 -4.578 1.163 1.00 20.00 C ATOM 140 C ASP A 9 27.727 -4.980 2.357 1.00 20.00 C ATOM 141 O ASP A 9 28.298 -6.067 2.328 1.00 20.00 O ATOM 142 CB ASP A 9 27.701 -4.147 -0.031 1.00 20.00 C ATOM 143 CG ASP A 9 26.954 -4.169 -1.372 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.283 -3.172 -1.707 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.192 -5.111 -2.163 1.00 20.00 O ATOM 0 H ASP A 9 26.054 -2.639 0.982 1.00 20.00 H new ATOM 0 HA ASP A 9 26.250 -5.464 0.911 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.078 -3.140 0.149 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.567 -4.805 -0.096 1.00 20.00 H new ATOM 150 N GLY A 10 27.852 -4.139 3.398 1.00 20.00 N ATOM 151 CA GLY A 10 28.693 -4.383 4.580 1.00 20.00 C ATOM 152 C GLY A 10 29.832 -3.374 4.791 1.00 20.00 C ATOM 153 O GLY A 10 30.691 -3.605 5.650 1.00 20.00 O ATOM 0 H GLY A 10 27.358 -3.248 3.441 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.057 -4.380 5.465 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.123 -5.381 4.500 1.00 20.00 H new ATOM 157 N GLY A 11 29.855 -2.277 4.020 1.00 20.00 N ATOM 158 CA GLY A 11 30.828 -1.185 4.062 1.00 20.00 C ATOM 159 C GLY A 11 32.288 -1.659 4.054 1.00 20.00 C ATOM 160 O GLY A 11 32.721 -2.217 3.042 1.00 20.00 O ATOM 0 H GLY A 11 29.145 -2.123 3.304 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.663 -0.530 3.206 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.654 -0.589 4.958 1.00 20.00 H new ATOM 164 N PRO A 12 33.058 -1.476 5.151 1.00 20.00 N ATOM 165 CA PRO A 12 34.440 -1.955 5.252 1.00 20.00 C ATOM 166 C PRO A 12 34.601 -3.454 4.962 1.00 20.00 C ATOM 167 O PRO A 12 35.633 -3.863 4.436 1.00 20.00 O ATOM 168 CB PRO A 12 34.895 -1.636 6.682 1.00 20.00 C ATOM 169 CG PRO A 12 33.973 -0.502 7.119 1.00 20.00 C ATOM 170 CD PRO A 12 32.669 -0.823 6.394 1.00 20.00 C ATOM 0 HA PRO A 12 35.048 -1.459 4.495 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.797 -2.504 7.335 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.942 -1.332 6.709 1.00 20.00 H new ATOM 0 HG2 PRO A 12 33.840 -0.484 8.201 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.366 0.473 6.830 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.036 -1.474 6.997 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.097 0.084 6.197 1.00 20.00 H new ATOM 178 N SER A 13 33.573 -4.260 5.264 1.00 20.00 N ATOM 179 CA SER A 13 33.561 -5.719 5.076 1.00 20.00 C ATOM 180 C SER A 13 33.760 -6.106 3.608 1.00 20.00 C ATOM 181 O SER A 13 34.434 -7.083 3.299 1.00 20.00 O ATOM 182 CB SER A 13 32.228 -6.321 5.552 1.00 20.00 C ATOM 183 OG SER A 13 31.759 -5.715 6.741 1.00 20.00 O ATOM 0 H SER A 13 32.701 -3.905 5.657 1.00 20.00 H new ATOM 0 HA SER A 13 34.387 -6.113 5.668 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.479 -6.205 4.768 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.354 -7.391 5.717 1.00 20.00 H new ATOM 0 HG SER A 13 31.151 -4.980 6.516 1.00 20.00 H new ATOM 189 N SER A 14 33.152 -5.326 2.710 1.00 20.00 N ATOM 190 CA SER A 14 33.098 -5.543 1.266 1.00 20.00 C ATOM 191 C SER A 14 34.360 -5.073 0.537 1.00 20.00 C ATOM 192 O SER A 14 34.556 -5.413 -0.626 1.00 20.00 O ATOM 193 CB SER A 14 31.926 -4.734 0.697 1.00 20.00 C ATOM 194 OG SER A 14 30.845 -4.656 1.602 1.00 20.00 O ATOM 0 H SER A 14 32.657 -4.479 2.989 1.00 20.00 H new ATOM 0 HA SER A 14 32.992 -6.617 1.112 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.266 -3.728 0.452 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.588 -5.192 -0.233 1.00 20.00 H new ATOM 0 HG SER A 14 30.222 -5.393 1.432 1.00 20.00 H new ATOM 200 N GLY A 15 35.169 -4.214 1.172 1.00 20.00 N ATOM 201 CA GLY A 15 36.410 -3.643 0.636 1.00 20.00 C ATOM 202 C GLY A 15 36.255 -2.613 -0.497 1.00 20.00 C ATOM 203 O GLY A 15 37.211 -1.898 -0.792 1.00 20.00 O ATOM 0 H GLY A 15 34.966 -3.884 2.116 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.951 -3.170 1.456 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.033 -4.460 0.272 1.00 20.00 H new ATOM 207 N ARG A 16 35.070 -2.497 -1.115 1.00 20.00 N ATOM 208 CA ARG A 16 34.727 -1.465 -2.108 1.00 20.00 C ATOM 209 C ARG A 16 34.980 -0.047 -1.551 1.00 20.00 C ATOM 210 O ARG A 16 34.467 0.259 -0.472 1.00 20.00 O ATOM 211 CB ARG A 16 33.284 -1.656 -2.618 1.00 20.00 C ATOM 212 CG ARG A 16 32.198 -1.623 -1.527 1.00 20.00 C ATOM 213 CD ARG A 16 31.013 -2.537 -1.856 1.00 20.00 C ATOM 214 NE ARG A 16 30.046 -1.926 -2.789 1.00 20.00 N ATOM 215 CZ ARG A 16 29.054 -2.590 -3.371 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.096 -3.892 -3.506 1.00 20.00 N ATOM 217 NH2 ARG A 16 27.977 -1.966 -3.776 1.00 20.00 N ATOM 0 H ARG A 16 34.299 -3.139 -0.932 1.00 20.00 H new ATOM 0 HA ARG A 16 35.386 -1.579 -2.969 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.067 -0.877 -3.349 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.223 -2.610 -3.141 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.634 -1.926 -0.575 1.00 20.00 H new ATOM 0 HG3 ARG A 16 31.842 -0.600 -1.404 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.388 -3.465 -2.288 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.499 -2.801 -0.932 1.00 20.00 H new ATOM 0 HE ARG A 16 30.146 -0.933 -3.000 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.901 -4.415 -3.161 1.00 20.00 H new ATOM 0 HH12 ARG A 16 28.324 -4.383 -3.956 1.00 20.00 H new ATOM 0 HH21 ARG A 16 27.892 -0.958 -3.646 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.222 -2.488 -4.222 1.00 20.00 H new ATOM 231 N PRO A 17 35.751 0.821 -2.239 1.00 20.00 N ATOM 232 CA PRO A 17 36.016 2.191 -1.791 1.00 20.00 C ATOM 233 C PRO A 17 34.725 2.977 -1.472 1.00 20.00 C ATOM 234 O PRO A 17 33.816 2.988 -2.306 1.00 20.00 O ATOM 235 CB PRO A 17 36.808 2.853 -2.927 1.00 20.00 C ATOM 236 CG PRO A 17 37.495 1.678 -3.617 1.00 20.00 C ATOM 237 CD PRO A 17 36.478 0.550 -3.472 1.00 20.00 C ATOM 0 HA PRO A 17 36.574 2.185 -0.855 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.153 3.393 -3.611 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.532 3.573 -2.545 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.710 1.895 -4.663 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.444 1.429 -3.141 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.801 0.523 -4.326 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.974 -0.419 -3.427 1.00 20.00 H new ATOM 245 N PRO A 18 34.610 3.631 -0.297 1.00 20.00 N ATOM 246 CA PRO A 18 33.451 4.462 0.024 1.00 20.00 C ATOM 247 C PRO A 18 33.346 5.686 -0.904 1.00 20.00 C ATOM 248 O PRO A 18 34.365 6.311 -1.205 1.00 20.00 O ATOM 249 CB PRO A 18 33.607 4.882 1.490 1.00 20.00 C ATOM 250 CG PRO A 18 35.091 4.680 1.787 1.00 20.00 C ATOM 251 CD PRO A 18 35.518 3.563 0.837 1.00 20.00 C ATOM 0 HA PRO A 18 32.528 3.903 -0.126 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.309 5.920 1.640 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.984 4.274 2.146 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.660 5.593 1.609 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.254 4.401 2.828 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.552 3.697 0.518 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.459 2.591 1.326 1.00 20.00 H new ATOM 259 N PRO A 19 32.128 6.060 -1.341 1.00 20.00 N ATOM 260 CA PRO A 19 31.901 7.248 -2.156 1.00 20.00 C ATOM 261 C PRO A 19 31.946 8.519 -1.291 1.00 20.00 C ATOM 262 O PRO A 19 31.097 8.703 -0.420 1.00 20.00 O ATOM 263 CB PRO A 19 30.530 7.025 -2.802 1.00 20.00 C ATOM 264 CG PRO A 19 29.779 6.176 -1.778 1.00 20.00 C ATOM 265 CD PRO A 19 30.873 5.361 -1.093 1.00 20.00 C ATOM 0 HA PRO A 19 32.671 7.393 -2.914 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.019 7.969 -2.991 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.618 6.512 -3.760 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.240 6.798 -1.064 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.043 5.531 -2.258 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.681 5.276 -0.023 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.908 4.347 -1.492 1.00 20.00 H new ATOM 273 N SER A 20 32.938 9.384 -1.532 1.00 20.00 N ATOM 274 CA SER A 20 33.016 10.745 -0.974 1.00 20.00 C ATOM 275 C SER A 20 32.120 11.723 -1.734 1.00 20.00 C ATOM 276 O SER A 20 32.254 11.771 -2.977 1.00 20.00 O ATOM 277 CB SER A 20 34.451 11.264 -1.011 1.00 20.00 C ATOM 278 OG SER A 20 35.229 10.579 -0.048 1.00 20.00 O ATOM 279 OXT SER A 20 31.362 12.441 -1.049 1.00 20.00 O ATOM 0 H SER A 20 33.729 9.155 -2.134 1.00 20.00 H new ATOM 0 HA SER A 20 32.671 10.681 0.058 1.00 20.00 H new ATOM 0 HB2 SER A 20 34.875 11.120 -2.005 1.00 20.00 H new ATOM 0 HB3 SER A 20 34.466 12.335 -0.810 1.00 20.00 H new ATOM 0 HG SER A 20 36.150 10.912 -0.074 1.00 20.00 H new TER 285 SER A 20