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+ 156:sc= 0.097 (180deg=0.0221) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.0389 X(o=0.039,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 160:sc= -0.106 USER MOD Single : A 14 SER OG : rot -64:sc= 0.714 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 21.217 7.191 -3.267 1.00 20.00 N ATOM 2 CA ASP A 1 22.679 7.422 -3.240 1.00 20.00 C ATOM 3 C ASP A 1 23.455 6.118 -3.217 1.00 20.00 C ATOM 4 O ASP A 1 22.959 5.124 -2.693 1.00 20.00 O ATOM 5 CB ASP A 1 23.058 8.265 -2.024 1.00 20.00 C ATOM 6 CG ASP A 1 22.725 9.705 -2.358 1.00 20.00 C ATOM 7 OD1 ASP A 1 21.522 10.012 -2.229 1.00 20.00 O ATOM 8 OD2 ASP A 1 23.625 10.378 -2.898 1.00 20.00 O ATOM 0 H1 ASP A 1 20.727 8.024 -2.883 1.00 20.00 H new ATOM 0 H2 ASP A 1 20.909 7.030 -4.247 1.00 20.00 H new ATOM 0 H3 ASP A 1 20.987 6.357 -2.690 1.00 20.00 H new ATOM 0 HA ASP A 1 22.942 7.956 -4.153 1.00 20.00 H new ATOM 0 HB2 ASP A 1 22.508 7.937 -1.142 1.00 20.00 H new ATOM 0 HB3 ASP A 1 24.119 8.158 -1.797 1.00 20.00 H new ATOM 15 N ALA A 2 24.686 6.139 -3.741 1.00 20.00 N ATOM 16 CA ALA A 2 25.585 4.985 -3.731 1.00 20.00 C ATOM 17 C ALA A 2 25.959 4.530 -2.305 1.00 20.00 C ATOM 18 O ALA A 2 26.162 3.338 -2.070 1.00 20.00 O ATOM 19 CB ALA A 2 26.827 5.344 -4.550 1.00 20.00 C ATOM 0 H ALA A 2 25.087 6.964 -4.186 1.00 20.00 H new ATOM 0 HA ALA A 2 25.071 4.134 -4.178 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.515 4.498 -4.558 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.533 5.582 -5.572 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.320 6.208 -4.104 1.00 20.00 H new ATOM 25 N TYR A 3 25.985 5.459 -1.337 1.00 20.00 N ATOM 26 CA TYR A 3 26.275 5.159 0.067 1.00 20.00 C ATOM 27 C TYR A 3 25.284 4.150 0.669 1.00 20.00 C ATOM 28 O TYR A 3 25.675 3.283 1.450 1.00 20.00 O ATOM 29 CB TYR A 3 26.284 6.459 0.884 1.00 20.00 C ATOM 30 CG TYR A 3 26.999 6.312 2.213 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.407 6.321 2.242 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.270 6.155 3.410 1.00 20.00 C ATOM 33 CE1 TYR A 3 29.091 6.166 3.461 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.953 6.017 4.634 1.00 20.00 C ATOM 35 CZ TYR A 3 28.364 6.017 4.660 1.00 20.00 C ATOM 36 OH TYR A 3 29.025 5.866 5.838 1.00 20.00 O ATOM 0 H TYR A 3 25.803 6.447 -1.512 1.00 20.00 H new ATOM 0 HA TYR A 3 27.260 4.694 0.108 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.766 7.245 0.302 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.257 6.778 1.062 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.963 6.447 1.325 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.190 6.141 3.388 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.171 6.161 3.479 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.396 5.911 5.553 1.00 20.00 H new ATOM 0 HH TYR A 3 28.377 5.777 6.568 1.00 20.00 H new ATOM 46 N ALA A 4 24.009 4.214 0.257 1.00 20.00 N ATOM 47 CA ALA A 4 22.975 3.278 0.696 1.00 20.00 C ATOM 48 C ALA A 4 23.316 1.830 0.308 1.00 20.00 C ATOM 49 O ALA A 4 23.093 0.902 1.087 1.00 20.00 O ATOM 50 CB ALA A 4 21.632 3.695 0.083 1.00 20.00 C ATOM 0 H ALA A 4 23.669 4.922 -0.394 1.00 20.00 H new ATOM 0 HA ALA A 4 22.914 3.312 1.784 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.854 3.002 0.405 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.379 4.703 0.412 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.707 3.676 -1.004 1.00 20.00 H new ATOM 56 N GLN A 5 23.868 1.643 -0.899 1.00 20.00 N ATOM 57 CA GLN A 5 24.334 0.344 -1.365 1.00 20.00 C ATOM 58 C GLN A 5 25.625 -0.069 -0.653 1.00 20.00 C ATOM 59 O GLN A 5 25.725 -1.209 -0.215 1.00 20.00 O ATOM 60 CB GLN A 5 24.532 0.356 -2.888 1.00 20.00 C ATOM 61 CG GLN A 5 24.291 -1.045 -3.480 1.00 20.00 C ATOM 62 CD GLN A 5 25.459 -1.532 -4.330 1.00 20.00 C ATOM 63 OE1 GLN A 5 25.582 -1.186 -5.496 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.356 -2.339 -3.796 1.00 20.00 N ATOM 0 H GLN A 5 24.001 2.394 -1.576 1.00 20.00 H new ATOM 0 HA GLN A 5 23.570 -0.394 -1.123 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.847 1.071 -3.343 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.543 0.688 -3.126 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.117 -1.753 -2.669 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.387 -1.028 -4.088 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.262 -2.634 -2.824 1.00 20.00 H new ATOM 0 HE22 GLN A 5 27.143 -2.668 -4.355 1.00 20.00 H new ATOM 73 N TRP A 6 26.570 0.866 -0.471 1.00 20.00 N ATOM 74 CA TRP A 6 27.833 0.620 0.232 1.00 20.00 C ATOM 75 C TRP A 6 27.609 0.046 1.639 1.00 20.00 C ATOM 76 O TRP A 6 28.246 -0.932 2.026 1.00 20.00 O ATOM 77 CB TRP A 6 28.642 1.924 0.290 1.00 20.00 C ATOM 78 CG TRP A 6 30.036 1.774 0.811 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.089 1.291 0.113 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.541 2.065 2.149 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.213 1.270 0.917 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.930 1.742 2.180 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.966 2.560 3.342 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.714 1.921 3.326 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.743 2.723 4.506 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.115 2.414 4.497 1.00 20.00 C ATOM 0 H TRP A 6 26.475 1.823 -0.812 1.00 20.00 H new ATOM 0 HA TRP A 6 28.395 -0.132 -0.322 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.687 2.352 -0.711 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.109 2.638 0.918 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.056 0.970 -0.918 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.132 0.947 0.615 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.917 2.817 3.361 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.767 1.683 3.310 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.282 3.088 5.412 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.707 2.556 5.389 1.00 20.00 H new ATOM 97 N LEU A 7 26.653 0.605 2.394 1.00 20.00 N ATOM 98 CA LEU A 7 26.267 0.080 3.708 1.00 20.00 C ATOM 99 C LEU A 7 25.706 -1.346 3.633 1.00 20.00 C ATOM 100 O LEU A 7 26.024 -2.172 4.489 1.00 20.00 O ATOM 101 CB LEU A 7 25.228 1.005 4.356 1.00 20.00 C ATOM 102 CG LEU A 7 25.762 2.400 4.725 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.568 3.303 5.049 1.00 20.00 C ATOM 104 CD2 LEU A 7 26.709 2.358 5.928 1.00 20.00 C ATOM 0 H LEU A 7 26.128 1.432 2.110 1.00 20.00 H new ATOM 0 HA LEU A 7 27.172 0.044 4.315 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.386 1.120 3.673 1.00 20.00 H new ATOM 0 HB3 LEU A 7 24.845 0.526 5.257 1.00 20.00 H new ATOM 0 HG LEU A 7 26.330 2.785 3.878 1.00 20.00 H new ATOM 0 HD11 LEU A 7 24.926 4.298 5.314 1.00 20.00 H new ATOM 0 HD12 LEU A 7 23.916 3.371 4.178 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.011 2.883 5.887 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.060 3.366 6.150 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.180 1.959 6.793 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.562 1.720 5.698 1.00 20.00 H new ATOM 116 N LYS A 8 24.909 -1.644 2.597 1.00 20.00 N ATOM 117 CA LYS A 8 24.339 -2.971 2.324 1.00 20.00 C ATOM 118 C LYS A 8 25.415 -4.051 2.199 1.00 20.00 C ATOM 119 O LYS A 8 25.176 -5.191 2.587 1.00 20.00 O ATOM 120 CB LYS A 8 23.489 -2.909 1.040 1.00 20.00 C ATOM 121 CG LYS A 8 22.061 -3.427 1.247 1.00 20.00 C ATOM 122 CD LYS A 8 21.191 -3.073 0.030 1.00 20.00 C ATOM 123 CE LYS A 8 20.668 -1.632 0.139 1.00 20.00 C ATOM 124 NZ LYS A 8 19.316 -1.590 0.746 1.00 20.00 N ATOM 0 H LYS A 8 24.635 -0.947 1.905 1.00 20.00 H new ATOM 0 HA LYS A 8 23.712 -3.247 3.172 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.449 -1.879 0.686 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.974 -3.496 0.260 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.075 -4.507 1.392 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.634 -2.989 2.149 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.773 -3.186 -0.885 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.352 -3.766 -0.038 1.00 20.00 H new ATOM 0 HE2 LYS A 8 21.357 -1.038 0.740 1.00 20.00 H new ATOM 0 HE3 LYS A 8 20.638 -1.179 -0.852 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.992 -0.603 0.805 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.655 -2.137 0.158 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 19.351 -2.000 1.701 1.00 20.00 H new ATOM 138 N ASP A 9 26.607 -3.678 1.730 1.00 20.00 N ATOM 139 CA ASP A 9 27.747 -4.575 1.547 1.00 20.00 C ATOM 140 C ASP A 9 28.594 -4.747 2.831 1.00 20.00 C ATOM 141 O ASP A 9 29.750 -5.174 2.743 1.00 20.00 O ATOM 142 CB ASP A 9 28.588 -4.100 0.345 1.00 20.00 C ATOM 143 CG ASP A 9 27.779 -3.725 -0.909 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.897 -4.516 -1.310 1.00 20.00 O ATOM 145 OD2 ASP A 9 28.056 -2.657 -1.503 1.00 20.00 O ATOM 0 H ASP A 9 26.811 -2.716 1.460 1.00 20.00 H new ATOM 0 HA ASP A 9 27.362 -5.572 1.331 1.00 20.00 H new ATOM 0 HB2 ASP A 9 29.176 -3.235 0.652 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.294 -4.888 0.081 1.00 20.00 H new ATOM 150 N GLY A 10 28.031 -4.413 4.009 1.00 20.00 N ATOM 151 CA GLY A 10 28.712 -4.386 5.309 1.00 20.00 C ATOM 152 C GLY A 10 29.664 -3.194 5.462 1.00 20.00 C ATOM 153 O GLY A 10 30.649 -3.265 6.198 1.00 20.00 O ATOM 0 H GLY A 10 27.049 -4.145 4.078 1.00 20.00 H new ATOM 0 HA2 GLY A 10 27.966 -4.352 6.103 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.274 -5.311 5.438 1.00 20.00 H new ATOM 157 N GLY A 11 29.382 -2.091 4.759 1.00 20.00 N ATOM 158 CA GLY A 11 30.225 -0.901 4.728 1.00 20.00 C ATOM 159 C GLY A 11 31.615 -1.211 4.147 1.00 20.00 C ATOM 160 O GLY A 11 31.710 -1.630 2.994 1.00 20.00 O ATOM 0 H GLY A 11 28.543 -2.004 4.186 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.743 -0.128 4.129 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.332 -0.503 5.737 1.00 20.00 H new ATOM 164 N PRO A 12 32.710 -1.032 4.911 1.00 20.00 N ATOM 165 CA PRO A 12 34.066 -1.281 4.430 1.00 20.00 C ATOM 166 C PRO A 12 34.475 -2.768 4.472 1.00 20.00 C ATOM 167 O PRO A 12 35.630 -3.075 4.179 1.00 20.00 O ATOM 168 CB PRO A 12 34.946 -0.390 5.315 1.00 20.00 C ATOM 169 CG PRO A 12 34.217 -0.369 6.657 1.00 20.00 C ATOM 170 CD PRO A 12 32.745 -0.578 6.296 1.00 20.00 C ATOM 0 HA PRO A 12 34.168 -1.040 3.372 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.953 -0.795 5.414 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.045 0.612 4.899 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.579 -1.156 7.318 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.368 0.578 7.176 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.286 -1.315 6.956 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.183 0.349 6.413 1.00 20.00 H new ATOM 178 N SER A 13 33.571 -3.706 4.806 1.00 20.00 N ATOM 179 CA SER A 13 33.909 -5.134 4.921 1.00 20.00 C ATOM 180 C SER A 13 34.238 -5.792 3.580 1.00 20.00 C ATOM 181 O SER A 13 35.094 -6.670 3.526 1.00 20.00 O ATOM 182 CB SER A 13 32.784 -5.910 5.612 1.00 20.00 C ATOM 183 OG SER A 13 31.595 -5.899 4.856 1.00 20.00 O ATOM 0 H SER A 13 32.592 -3.497 5.002 1.00 20.00 H new ATOM 0 HA SER A 13 34.813 -5.174 5.529 1.00 20.00 H new ATOM 0 HB2 SER A 13 33.101 -6.940 5.775 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.594 -5.476 6.594 1.00 20.00 H new ATOM 0 HG SER A 13 31.019 -6.638 5.142 1.00 20.00 H new ATOM 189 N SER A 14 33.584 -5.367 2.492 1.00 20.00 N ATOM 190 CA SER A 14 33.835 -5.864 1.132 1.00 20.00 C ATOM 191 C SER A 14 35.164 -5.364 0.545 1.00 20.00 C ATOM 192 O SER A 14 35.562 -5.825 -0.522 1.00 20.00 O ATOM 193 CB SER A 14 32.697 -5.464 0.173 1.00 20.00 C ATOM 194 OG SER A 14 31.668 -4.728 0.807 1.00 20.00 O ATOM 0 H SER A 14 32.853 -4.656 2.532 1.00 20.00 H new ATOM 0 HA SER A 14 33.887 -6.949 1.225 1.00 20.00 H new ATOM 0 HB2 SER A 14 33.110 -4.871 -0.643 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.271 -6.364 -0.271 1.00 20.00 H new ATOM 0 HG SER A 14 31.232 -5.290 1.482 1.00 20.00 H new ATOM 200 N GLY A 15 35.830 -4.401 1.199 1.00 20.00 N ATOM 201 CA GLY A 15 37.070 -3.792 0.710 1.00 20.00 C ATOM 202 C GLY A 15 36.858 -2.730 -0.378 1.00 20.00 C ATOM 203 O GLY A 15 37.804 -2.380 -1.081 1.00 20.00 O ATOM 0 H GLY A 15 35.517 -4.021 2.092 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.595 -3.337 1.550 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.717 -4.576 0.317 1.00 20.00 H new ATOM 207 N ARG A 16 35.626 -2.225 -0.537 1.00 20.00 N ATOM 208 CA ARG A 16 35.245 -1.212 -1.529 1.00 20.00 C ATOM 209 C ARG A 16 35.379 0.206 -0.946 1.00 20.00 C ATOM 210 O ARG A 16 34.849 0.456 0.143 1.00 20.00 O ATOM 211 CB ARG A 16 33.799 -1.487 -1.968 1.00 20.00 C ATOM 212 CG ARG A 16 33.183 -0.441 -2.923 1.00 20.00 C ATOM 213 CD ARG A 16 33.082 -0.911 -4.379 1.00 20.00 C ATOM 214 NE ARG A 16 31.741 -0.628 -4.918 1.00 20.00 N ATOM 215 CZ ARG A 16 31.156 -1.227 -5.945 1.00 20.00 C ATOM 216 NH1 ARG A 16 31.788 -2.128 -6.660 1.00 20.00 N ATOM 217 NH2 ARG A 16 29.920 -0.928 -6.269 1.00 20.00 N ATOM 0 H ARG A 16 34.841 -2.522 0.042 1.00 20.00 H new ATOM 0 HA ARG A 16 35.911 -1.271 -2.390 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.765 -2.462 -2.454 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.174 -1.553 -1.078 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.187 -0.180 -2.566 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.783 0.468 -2.886 1.00 20.00 H new ATOM 0 HD2 ARG A 16 33.837 -0.408 -4.983 1.00 20.00 H new ATOM 0 HD3 ARG A 16 33.286 -1.980 -4.438 1.00 20.00 H new ATOM 0 HE ARG A 16 31.207 0.106 -4.452 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.749 -2.380 -6.429 1.00 20.00 H new ATOM 0 HH12 ARG A 16 31.318 -2.576 -7.446 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.406 -0.232 -5.729 1.00 20.00 H new ATOM 0 HH22 ARG A 16 29.474 -1.392 -7.060 1.00 20.00 H new ATOM 231 N PRO A 17 35.992 1.159 -1.679 1.00 20.00 N ATOM 232 CA PRO A 17 36.089 2.540 -1.227 1.00 20.00 C ATOM 233 C PRO A 17 34.699 3.215 -1.174 1.00 20.00 C ATOM 234 O PRO A 17 33.918 3.060 -2.116 1.00 20.00 O ATOM 235 CB PRO A 17 37.045 3.234 -2.202 1.00 20.00 C ATOM 236 CG PRO A 17 37.018 2.385 -3.473 1.00 20.00 C ATOM 237 CD PRO A 17 36.545 1.005 -3.021 1.00 20.00 C ATOM 0 HA PRO A 17 36.470 2.605 -0.208 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.725 4.256 -2.406 1.00 20.00 H new ATOM 0 HB3 PRO A 17 38.052 3.292 -1.790 1.00 20.00 H new ATOM 0 HG2 PRO A 17 36.343 2.809 -4.216 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.005 2.332 -3.933 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.792 0.613 -3.705 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.373 0.296 -3.017 1.00 20.00 H new ATOM 245 N PRO A 18 34.373 3.959 -0.096 1.00 20.00 N ATOM 246 CA PRO A 18 33.104 4.676 0.040 1.00 20.00 C ATOM 247 C PRO A 18 32.909 5.734 -1.066 1.00 20.00 C ATOM 248 O PRO A 18 33.844 6.477 -1.369 1.00 20.00 O ATOM 249 CB PRO A 18 33.118 5.316 1.435 1.00 20.00 C ATOM 250 CG PRO A 18 34.590 5.312 1.841 1.00 20.00 C ATOM 251 CD PRO A 18 35.157 4.097 1.120 1.00 20.00 C ATOM 0 HA PRO A 18 32.265 3.990 -0.071 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.715 6.329 1.411 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.510 4.747 2.139 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.093 6.230 1.536 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.708 5.228 2.921 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.214 4.236 0.891 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.080 3.203 1.739 1.00 20.00 H new ATOM 259 N PRO A 19 31.704 5.835 -1.663 1.00 20.00 N ATOM 260 CA PRO A 19 31.404 6.785 -2.731 1.00 20.00 C ATOM 261 C PRO A 19 31.059 8.174 -2.166 1.00 20.00 C ATOM 262 O PRO A 19 29.882 8.515 -2.029 1.00 20.00 O ATOM 263 CB PRO A 19 30.232 6.151 -3.487 1.00 20.00 C ATOM 264 CG PRO A 19 29.461 5.430 -2.377 1.00 20.00 C ATOM 265 CD PRO A 19 30.544 4.995 -1.397 1.00 20.00 C ATOM 0 HA PRO A 19 32.256 6.961 -3.388 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.618 6.902 -3.984 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.574 5.459 -4.257 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.735 6.090 -1.902 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.908 4.575 -2.766 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.206 5.115 -0.368 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.789 3.941 -1.532 1.00 20.00 H new ATOM 273 N SER A 20 32.091 8.969 -1.856 1.00 20.00 N ATOM 274 CA SER A 20 31.964 10.321 -1.293 1.00 20.00 C ATOM 275 C SER A 20 33.008 11.270 -1.875 1.00 20.00 C ATOM 276 O SER A 20 32.587 12.329 -2.384 1.00 20.00 O ATOM 277 CB SER A 20 32.098 10.279 0.231 1.00 20.00 C ATOM 278 OG SER A 20 31.084 9.470 0.805 1.00 20.00 O ATOM 279 OXT SER A 20 34.205 10.918 -1.784 1.00 20.00 O ATOM 0 H SER A 20 33.061 8.684 -1.993 1.00 20.00 H new ATOM 0 HA SER A 20 30.976 10.696 -1.560 1.00 20.00 H new ATOM 0 HB2 SER A 20 33.078 9.888 0.503 1.00 20.00 H new ATOM 0 HB3 SER A 20 32.034 11.290 0.634 1.00 20.00 H new ATOM 0 HG SER A 20 31.189 9.456 1.779 1.00 20.00 H new TER 285 SER A 20