USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -102:sc= 0.286 (180deg=-0.0105) USER MOD Single : A 3 THR OG1 : rot -66:sc= 0.532 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.0137 X(o=0.014,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.0477 K(o=0.048,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.501 19.144 23.539 1.00 0.00 N ATOM 2 CA GLY A 1 24.557 18.909 22.465 1.00 0.00 C ATOM 3 C GLY A 1 25.053 19.612 21.209 1.00 0.00 C ATOM 4 O GLY A 1 25.872 20.521 21.319 1.00 0.00 O ATOM 0 H2 GLY A 1 26.094 18.300 23.671 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.453 17.840 22.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.571 19.283 22.741 1.00 0.00 H new ATOM 8 N PRO A 2 24.569 19.336 19.996 1.00 0.00 N ATOM 9 CA PRO A 2 25.238 19.905 18.842 1.00 0.00 C ATOM 10 C PRO A 2 24.992 21.380 18.560 1.00 0.00 C ATOM 11 O PRO A 2 25.545 21.849 17.568 1.00 0.00 O ATOM 12 CB PRO A 2 24.716 19.067 17.680 1.00 0.00 C ATOM 13 CG PRO A 2 24.124 17.785 18.261 1.00 0.00 C ATOM 14 CD PRO A 2 23.632 18.300 19.610 1.00 0.00 C ATOM 0 HA PRO A 2 26.314 19.875 19.011 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.960 19.618 17.120 1.00 0.00 H new ATOM 0 HB3 PRO A 2 25.522 18.835 16.984 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.316 17.386 17.649 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.867 16.994 18.364 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.619 18.696 19.533 1.00 0.00 H new ATOM 0 HD3 PRO A 2 23.606 17.500 20.349 1.00 0.00 H new ATOM 22 N THR A 3 24.131 22.126 19.257 1.00 0.00 N ATOM 23 CA THR A 3 23.652 23.428 18.843 1.00 0.00 C ATOM 24 C THR A 3 24.697 24.503 19.108 1.00 0.00 C ATOM 25 O THR A 3 25.603 24.271 19.904 1.00 0.00 O ATOM 26 CB THR A 3 22.339 23.810 19.521 1.00 0.00 C ATOM 27 OG1 THR A 3 22.515 24.149 20.878 1.00 0.00 O ATOM 28 CG2 THR A 3 21.172 22.830 19.429 1.00 0.00 C ATOM 0 H THR A 3 23.742 21.823 20.150 1.00 0.00 H new ATOM 0 HA THR A 3 23.466 23.360 17.771 1.00 0.00 H new ATOM 0 HB THR A 3 22.048 24.669 18.917 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.807 23.358 21.377 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.311 23.239 19.957 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.913 22.670 18.382 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.458 21.880 19.882 1.00 0.00 H new ATOM 36 N PRO A 4 24.549 25.734 18.611 1.00 0.00 N ATOM 37 CA PRO A 4 25.336 26.852 19.092 1.00 0.00 C ATOM 38 C PRO A 4 24.821 27.483 20.377 1.00 0.00 C ATOM 39 O PRO A 4 25.456 28.449 20.797 1.00 0.00 O ATOM 40 CB PRO A 4 25.270 27.885 17.971 1.00 0.00 C ATOM 41 CG PRO A 4 23.917 27.711 17.287 1.00 0.00 C ATOM 42 CD PRO A 4 23.596 26.267 17.659 1.00 0.00 C ATOM 0 HA PRO A 4 26.340 26.504 19.333 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.374 28.894 18.369 1.00 0.00 H new ATOM 0 HB3 PRO A 4 26.084 27.737 17.261 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.170 28.411 17.663 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.977 27.857 16.208 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.592 26.214 18.081 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.597 25.651 16.760 1.00 0.00 H new ATOM 50 N MET A 5 23.690 27.085 20.964 1.00 0.00 N ATOM 51 CA MET A 5 23.269 27.700 22.207 1.00 0.00 C ATOM 52 C MET A 5 23.948 27.131 23.444 1.00 0.00 C ATOM 53 O MET A 5 23.897 25.952 23.787 1.00 0.00 O ATOM 54 CB MET A 5 21.761 27.607 22.429 1.00 0.00 C ATOM 55 CG MET A 5 21.006 28.601 21.551 1.00 0.00 C ATOM 56 SD MET A 5 21.202 28.425 19.760 1.00 0.00 S ATOM 57 CE MET A 5 20.119 27.019 19.409 1.00 0.00 C ATOM 0 H MET A 5 23.070 26.359 20.605 1.00 0.00 H new ATOM 0 HA MET A 5 23.572 28.740 22.085 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.421 26.595 22.210 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.534 27.800 23.477 1.00 0.00 H new ATOM 0 HG2 MET A 5 19.944 28.523 21.785 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.321 29.607 21.830 1.00 0.00 H new ATOM 0 HE1 MET A 5 20.142 26.800 18.342 1.00 0.00 H new ATOM 0 HE2 MET A 5 20.462 26.147 19.966 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.099 27.262 19.707 1.00 0.00 H new ATOM 67 N VAL A 6 24.586 27.966 24.268 1.00 0.00 N ATOM 68 CA VAL A 6 25.356 27.521 25.411 1.00 0.00 C ATOM 69 C VAL A 6 24.423 26.994 26.493 1.00 0.00 C ATOM 70 O VAL A 6 23.481 27.684 26.877 1.00 0.00 O ATOM 71 CB VAL A 6 26.448 28.444 25.942 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.618 27.521 26.271 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.982 29.469 24.945 1.00 0.00 C ATOM 0 H VAL A 6 24.577 28.979 24.151 1.00 0.00 H new ATOM 0 HA VAL A 6 25.971 26.708 25.024 1.00 0.00 H new ATOM 0 HB VAL A 6 26.025 29.012 26.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 28.448 28.110 26.661 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.307 26.793 27.020 1.00 0.00 H new ATOM 0 HG13 VAL A 6 27.935 27.000 25.368 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.753 30.074 25.423 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.407 28.952 24.085 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.168 30.114 24.615 1.00 0.00 H new ATOM 83 N GLY A 7 24.682 25.761 26.932 1.00 0.00 N ATOM 84 CA GLY A 7 23.968 25.014 27.948 1.00 0.00 C ATOM 85 C GLY A 7 24.051 23.496 27.866 1.00 0.00 C ATOM 86 O GLY A 7 25.118 22.994 27.520 1.00 0.00 O ATOM 0 H GLY A 7 25.460 25.223 26.550 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.343 25.323 28.924 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.917 25.300 27.905 1.00 0.00 H new ATOM 90 N LEU A 8 23.034 22.741 28.289 1.00 0.00 N ATOM 91 CA LEU A 8 23.068 21.308 28.507 1.00 0.00 C ATOM 92 C LEU A 8 22.708 20.453 27.300 1.00 0.00 C ATOM 93 O LEU A 8 21.695 20.746 26.668 1.00 0.00 O ATOM 94 CB LEU A 8 22.080 20.910 29.600 1.00 0.00 C ATOM 95 CG LEU A 8 22.624 20.910 31.026 1.00 0.00 C ATOM 96 CD1 LEU A 8 22.947 22.339 31.452 1.00 0.00 C ATOM 97 CD2 LEU A 8 21.559 20.394 31.991 1.00 0.00 C ATOM 0 H LEU A 8 22.120 23.142 28.497 1.00 0.00 H new ATOM 0 HA LEU A 8 24.109 21.118 28.768 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.228 21.589 29.557 1.00 0.00 H new ATOM 0 HB3 LEU A 8 21.703 19.912 29.376 1.00 0.00 H new ATOM 0 HG LEU A 8 23.512 20.279 31.050 1.00 0.00 H new ATOM 0 HD11 LEU A 8 23.335 22.336 32.471 1.00 0.00 H new ATOM 0 HD12 LEU A 8 23.695 22.759 30.780 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.042 22.944 31.411 1.00 0.00 H new ATOM 0 HD21 LEU A 8 21.956 20.397 33.006 1.00 0.00 H new ATOM 0 HD22 LEU A 8 20.681 21.038 31.942 1.00 0.00 H new ATOM 0 HD23 LEU A 8 21.279 19.378 31.714 1.00 0.00 H new ATOM 109 N ASP A 9 23.438 19.366 27.040 1.00 0.00 N ATOM 110 CA ASP A 9 23.201 18.343 26.040 1.00 0.00 C ATOM 111 C ASP A 9 22.283 17.235 26.537 1.00 0.00 C ATOM 112 O ASP A 9 22.005 17.108 27.728 1.00 0.00 O ATOM 113 CB ASP A 9 24.443 17.789 25.347 1.00 0.00 C ATOM 114 CG ASP A 9 25.395 18.863 24.840 1.00 0.00 C ATOM 115 OD1 ASP A 9 26.209 19.324 25.668 1.00 0.00 O ATOM 0 H ASP A 9 24.283 19.170 27.576 1.00 0.00 H new ATOM 0 HA ASP A 9 22.676 18.883 25.252 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.977 17.142 26.043 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.132 17.167 24.508 1.00 0.00 H new ATOM 120 N SER A 10 21.778 16.416 25.612 1.00 0.00 N ATOM 121 CA SER A 10 21.211 15.135 25.983 1.00 0.00 C ATOM 122 C SER A 10 22.239 14.087 26.387 1.00 0.00 C ATOM 123 O SER A 10 21.826 13.216 27.148 1.00 0.00 O ATOM 124 CB SER A 10 20.475 14.554 24.778 1.00 0.00 C ATOM 125 OG SER A 10 19.388 13.809 25.280 1.00 0.00 O ATOM 0 H SER A 10 21.754 16.621 24.613 1.00 0.00 H new ATOM 0 HA SER A 10 20.569 15.338 26.840 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.126 15.349 24.119 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.138 13.920 24.190 1.00 0.00 H new ATOM 0 HG SER A 10 18.887 13.419 24.534 1.00 0.00 H new ATOM 131 N VAL A 11 23.508 14.178 25.983 1.00 0.00 N ATOM 132 CA VAL A 11 24.507 13.177 26.299 1.00 0.00 C ATOM 133 C VAL A 11 25.841 13.860 26.570 1.00 0.00 C ATOM 134 O VAL A 11 26.389 13.727 27.661 1.00 0.00 O ATOM 135 CB VAL A 11 24.675 12.088 25.244 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.602 10.966 25.705 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.339 11.495 24.804 1.00 0.00 C ATOM 0 H VAL A 11 23.864 14.954 25.426 1.00 0.00 H new ATOM 0 HA VAL A 11 24.146 12.660 27.188 1.00 0.00 H new ATOM 0 HB VAL A 11 25.133 12.585 24.389 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.687 10.217 24.917 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.588 11.376 25.924 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.194 10.503 26.603 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.513 10.725 24.053 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.835 11.055 25.665 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.714 12.281 24.380 1.00 0.00 H new ATOM 147 N SER A 12 26.297 14.678 25.619 1.00 0.00 N ATOM 148 CA SER A 12 27.679 15.114 25.600 1.00 0.00 C ATOM 149 C SER A 12 27.874 16.332 24.708 1.00 0.00 C ATOM 150 O SER A 12 27.143 16.480 23.731 1.00 0.00 O ATOM 151 CB SER A 12 28.497 14.007 24.942 1.00 0.00 C ATOM 152 OG SER A 12 28.799 13.035 25.917 1.00 0.00 O ATOM 0 H SER A 12 25.726 15.046 24.858 1.00 0.00 H new ATOM 0 HA SER A 12 27.974 15.345 26.624 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.937 13.559 24.121 1.00 0.00 H new ATOM 0 HB3 SER A 12 29.414 14.415 24.517 1.00 0.00 H new ATOM 0 HG SER A 12 29.324 12.315 25.509 1.00 0.00 H new ATOM 158 N GLY A 13 28.759 17.234 25.138 1.00 0.00 N ATOM 159 CA GLY A 13 29.010 18.547 24.578 1.00 0.00 C ATOM 160 C GLY A 13 29.110 19.710 25.556 1.00 0.00 C ATOM 161 O GLY A 13 29.291 19.425 26.738 1.00 0.00 O ATOM 0 H GLY A 13 29.356 17.045 25.943 1.00 0.00 H new ATOM 0 HA2 GLY A 13 29.940 18.501 24.011 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.214 18.770 23.868 1.00 0.00 H new ATOM 165 N GLN A 14 29.066 20.930 25.018 1.00 0.00 N ATOM 166 CA GLN A 14 29.112 22.174 25.760 1.00 0.00 C ATOM 167 C GLN A 14 27.904 23.087 25.601 1.00 0.00 C ATOM 168 O GLN A 14 27.811 24.161 26.190 1.00 0.00 O ATOM 169 CB GLN A 14 30.434 22.889 25.495 1.00 0.00 C ATOM 170 CG GLN A 14 31.669 22.026 25.739 1.00 0.00 C ATOM 171 CD GLN A 14 32.009 21.818 27.208 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.379 22.760 27.907 1.00 0.00 O ATOM 173 NE2 GLN A 14 31.861 20.607 27.750 1.00 0.00 N ATOM 0 H GLN A 14 28.994 21.075 24.011 1.00 0.00 H new ATOM 0 HA GLN A 14 29.057 21.895 26.812 1.00 0.00 H new ATOM 0 HB2 GLN A 14 30.446 23.237 24.462 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.490 23.773 26.130 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.515 21.053 25.273 1.00 0.00 H new ATOM 0 HG3 GLN A 14 32.523 22.486 25.242 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.554 19.824 27.173 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.055 20.465 28.741 1.00 0.00 H new ATOM 182 N TYR A 15 26.958 22.711 24.738 1.00 0.00 N ATOM 183 CA TYR A 15 25.831 23.455 24.214 1.00 0.00 C ATOM 184 C TYR A 15 24.506 22.719 24.346 1.00 0.00 C ATOM 185 O TYR A 15 24.510 21.580 24.811 1.00 0.00 O ATOM 186 CB TYR A 15 26.212 23.767 22.770 1.00 0.00 C ATOM 187 CG TYR A 15 27.378 24.699 22.540 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.687 24.213 22.444 1.00 0.00 C ATOM 189 CD2 TYR A 15 27.163 26.076 22.417 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.774 25.059 22.186 1.00 0.00 C ATOM 191 CE2 TYR A 15 28.235 26.953 22.209 1.00 0.00 C ATOM 192 CZ TYR A 15 29.534 26.438 22.032 1.00 0.00 C ATOM 193 OH TYR A 15 30.546 27.339 21.876 1.00 0.00 O ATOM 0 H TYR A 15 26.974 21.768 24.351 1.00 0.00 H new ATOM 0 HA TYR A 15 25.651 24.365 24.786 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.432 22.824 22.269 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.339 24.194 22.277 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.864 23.155 22.572 1.00 0.00 H new ATOM 0 HD2 TYR A 15 26.159 26.467 22.483 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.775 24.662 22.107 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.066 28.019 22.184 1.00 0.00 H new ATOM 0 HH TYR A 15 30.171 28.240 21.785 1.00 0.00 H new ATOM 203 N TRP A 16 23.368 23.304 23.965 1.00 0.00 N ATOM 204 CA TRP A 16 22.053 22.695 23.955 1.00 0.00 C ATOM 205 C TRP A 16 22.066 21.651 22.848 1.00 0.00 C ATOM 206 O TRP A 16 22.850 21.630 21.902 1.00 0.00 O ATOM 207 CB TRP A 16 20.998 23.773 23.724 1.00 0.00 C ATOM 208 CG TRP A 16 20.535 24.519 24.935 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.251 25.362 25.711 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.182 24.536 25.481 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.411 25.897 26.668 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.144 25.349 26.644 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.037 23.828 25.083 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.973 25.501 27.396 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.873 24.067 25.823 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.798 24.873 26.966 1.00 0.00 C ATOM 0 H TRP A 16 23.348 24.270 23.638 1.00 0.00 H new ATOM 0 HA TRP A 16 21.809 22.216 24.903 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.396 24.494 23.010 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.130 23.308 23.257 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.303 25.581 25.601 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.697 26.623 27.325 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.053 23.138 24.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.976 26.096 28.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.963 23.593 25.487 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.867 25.005 27.497 1.00 0.00 H new ATOM 227 N ASP A 17 21.122 20.714 22.961 1.00 0.00 N ATOM 228 CA ASP A 17 21.030 19.599 22.040 1.00 0.00 C ATOM 229 C ASP A 17 20.083 19.859 20.878 1.00 0.00 C ATOM 230 O ASP A 17 19.265 20.775 20.888 1.00 0.00 O ATOM 231 CB ASP A 17 20.704 18.364 22.878 1.00 0.00 C ATOM 232 CG ASP A 17 21.185 17.119 22.148 1.00 0.00 C ATOM 233 OD1 ASP A 17 20.543 16.720 21.152 1.00 0.00 O ATOM 234 OD2 ASP A 17 22.085 16.395 22.625 1.00 0.00 O1- ATOM 0 H ASP A 17 20.409 20.714 23.690 1.00 0.00 H new ATOM 0 HA ASP A 17 21.977 19.437 21.525 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.184 18.436 23.854 1.00 0.00 H new ATOM 0 HB3 ASP A 17 19.630 18.304 23.055 1.00 0.00 H new ATOM 239 N GLN A 18 20.233 19.067 19.812 1.00 0.00 N ATOM 240 CA GLN A 18 19.297 19.101 18.708 1.00 0.00 C ATOM 241 C GLN A 18 19.086 17.665 18.251 1.00 0.00 C ATOM 242 O GLN A 18 20.002 17.053 17.704 1.00 0.00 O ATOM 243 CB GLN A 18 19.756 20.044 17.599 1.00 0.00 C ATOM 244 CG GLN A 18 21.175 20.016 17.038 1.00 0.00 C ATOM 245 CD GLN A 18 21.316 20.691 15.681 1.00 0.00 C ATOM 246 OE1 GLN A 18 21.939 20.085 14.811 1.00 0.00 O ATOM 247 NE2 GLN A 18 20.903 21.946 15.490 1.00 0.00 N ATOM 0 H GLN A 18 20.996 18.399 19.700 1.00 0.00 H new ATOM 0 HA GLN A 18 18.339 19.515 19.021 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.083 19.886 16.756 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.582 21.058 17.959 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.845 20.503 17.746 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.501 18.979 16.953 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.388 22.431 16.225 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.103 22.420 14.609 1.00 0.00 H new ATOM 256 N HIS A 19 17.878 17.156 18.500 1.00 0.00 N ATOM 257 CA HIS A 19 17.340 15.905 18.006 1.00 0.00 C ATOM 258 C HIS A 19 16.826 16.037 16.579 1.00 0.00 C ATOM 259 O HIS A 19 16.884 17.132 16.024 1.00 0.00 O ATOM 260 CB HIS A 19 16.176 15.493 18.903 1.00 0.00 C ATOM 261 CG HIS A 19 15.049 16.483 19.022 1.00 0.00 C ATOM 262 ND1 HIS A 19 15.043 17.810 18.595 1.00 0.00 N ATOM 263 CD2 HIS A 19 13.962 16.230 19.819 1.00 0.00 C ATOM 264 CE1 HIS A 19 13.983 18.389 19.166 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.303 17.444 19.834 1.00 0.00 N ATOM 0 H HIS A 19 17.210 17.648 19.094 1.00 0.00 H new ATOM 0 HA HIS A 19 18.137 15.161 18.015 1.00 0.00 H new ATOM 0 HB2 HIS A 19 15.769 14.554 18.528 1.00 0.00 H new ATOM 0 HB3 HIS A 19 16.566 15.295 19.902 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.689 15.309 20.313 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.719 19.434 19.101 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.408 17.603 20.297 1.00 0.00 H new ATOM 273 N ALA A 20 16.382 14.896 16.044 1.00 0.00 N ATOM 274 CA ALA A 20 15.733 14.665 14.769 1.00 0.00 C ATOM 275 C ALA A 20 14.638 13.618 14.904 1.00 0.00 C ATOM 276 O ALA A 20 14.721 12.747 15.768 1.00 0.00 O ATOM 277 CB ALA A 20 16.825 14.339 13.755 1.00 0.00 C ATOM 0 H ALA A 20 16.485 14.021 16.558 1.00 0.00 H new ATOM 0 HA ALA A 20 15.205 15.548 14.408 1.00 0.00 H new ATOM 0 HB1 ALA A 20 16.373 14.158 12.780 1.00 0.00 H new ATOM 0 HB2 ALA A 20 17.518 15.177 13.684 1.00 0.00 H new ATOM 0 HB3 ALA A 20 17.365 13.448 14.076 1.00 0.00 H new ATOM 283 N PRO A 21 13.584 13.579 14.085 1.00 0.00 N ATOM 284 CA PRO A 21 12.632 12.488 14.021 1.00 0.00 C ATOM 285 C PRO A 21 13.154 11.277 13.260 1.00 0.00 C ATOM 286 O PRO A 21 14.099 11.298 12.476 1.00 0.00 O ATOM 287 CB PRO A 21 11.378 13.095 13.399 1.00 0.00 C ATOM 288 CG PRO A 21 11.917 14.166 12.456 1.00 0.00 C ATOM 289 CD PRO A 21 13.214 14.603 13.129 1.00 0.00 C ATOM 0 HA PRO A 21 12.428 12.081 15.011 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.796 12.346 12.862 1.00 0.00 H new ATOM 0 HB3 PRO A 21 10.723 13.524 14.158 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.096 13.769 11.457 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.219 14.997 12.349 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.002 14.737 12.388 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.080 15.562 13.629 1.00 0.00 H new ATOM 297 N LEU A 22 12.478 10.158 13.530 1.00 0.00 N ATOM 298 CA LEU A 22 12.994 8.825 13.293 1.00 0.00 C ATOM 299 C LEU A 22 12.854 8.371 11.847 1.00 0.00 C ATOM 300 O LEU A 22 12.763 7.160 11.655 1.00 0.00 O ATOM 301 CB LEU A 22 12.446 7.821 14.303 1.00 0.00 C ATOM 302 CG LEU A 22 12.686 8.173 15.768 1.00 0.00 C ATOM 303 CD1 LEU A 22 12.077 7.066 16.622 1.00 0.00 C ATOM 304 CD2 LEU A 22 14.182 8.266 16.063 1.00 0.00 C ATOM 0 H LEU A 22 11.539 10.163 13.927 1.00 0.00 H new ATOM 0 HA LEU A 22 14.070 8.873 13.459 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.373 7.718 14.142 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.893 6.848 14.102 1.00 0.00 H new ATOM 0 HG LEU A 22 12.231 9.138 15.991 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.234 7.292 17.677 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.008 6.998 16.421 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.553 6.116 16.380 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.331 8.518 17.113 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.655 7.308 15.849 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.629 9.039 15.438 1.00 0.00 H new ATOM 316 N ALA A 23 12.763 9.194 10.800 1.00 0.00 N ATOM 317 CA ALA A 23 12.193 8.906 9.499 1.00 0.00 C ATOM 318 C ALA A 23 12.869 7.880 8.602 1.00 0.00 C ATOM 319 O ALA A 23 12.226 7.494 7.628 1.00 0.00 O ATOM 320 CB ALA A 23 11.932 10.252 8.827 1.00 0.00 C ATOM 0 H ALA A 23 13.115 10.150 10.853 1.00 0.00 H new ATOM 0 HA ALA A 23 11.275 8.347 9.681 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.501 10.088 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.238 10.833 9.434 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.871 10.797 8.727 1.00 0.00 H new ATOM 326 N ASP A 24 14.062 7.358 8.897 1.00 0.00 N ATOM 327 CA ASP A 24 14.740 6.425 8.021 1.00 0.00 C ATOM 328 C ASP A 24 14.021 5.101 7.804 1.00 0.00 C ATOM 329 O ASP A 24 13.692 4.380 8.770 1.00 0.00 O ATOM 330 CB ASP A 24 16.116 6.046 8.561 1.00 0.00 C ATOM 331 CG ASP A 24 17.234 7.040 8.281 1.00 0.00 C ATOM 332 OD1 ASP A 24 17.575 7.076 7.078 1.00 0.00 O1- ATOM 333 OD2 ASP A 24 17.791 7.626 9.234 1.00 0.00 O ATOM 334 OXT ASP A 24 13.865 4.696 6.632 1.00 0.00 O ATOM 0 H ASP A 24 14.577 7.575 9.750 1.00 0.00 H new ATOM 0 HA ASP A 24 14.785 6.972 7.079 1.00 0.00 H new ATOM 0 HB2 ASP A 24 16.037 5.911 9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 24 16.398 5.082 8.138 1.00 0.00 H new TER 339 ASP A 24