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 H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.294 (180deg=-0.294) USER MOD Single : A 3 THR OG1 : rot -73:sc= 0.663 USER MOD Single : A 5 MET CE :methyl -161:sc= -1.37 (180deg=-1.66) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00191 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00424 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 19 HIS : no HD1:sc= -0.038 X(o=-0.038,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.096 18.765 23.493 1.00 0.00 N ATOM 2 CA GLY A 1 24.682 18.593 22.115 1.00 0.00 C ATOM 3 C GLY A 1 25.311 19.543 21.105 1.00 0.00 C ATOM 4 O GLY A 1 26.084 20.421 21.481 1.00 0.00 O ATOM 0 H3 GLY A 1 24.608 18.069 24.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.910 17.571 21.813 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.599 18.706 22.065 1.00 0.00 H new ATOM 8 N PRO A 2 24.963 19.431 19.820 1.00 0.00 N ATOM 9 CA PRO A 2 25.518 20.109 18.666 1.00 0.00 C ATOM 10 C PRO A 2 24.920 21.450 18.263 1.00 0.00 C ATOM 11 O PRO A 2 25.362 22.017 17.266 1.00 0.00 O ATOM 12 CB PRO A 2 25.446 19.037 17.583 1.00 0.00 C ATOM 13 CG PRO A 2 24.081 18.408 17.842 1.00 0.00 C ATOM 14 CD PRO A 2 24.025 18.423 19.367 1.00 0.00 C ATOM 0 HA PRO A 2 26.525 20.464 18.884 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.514 19.464 16.582 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.253 18.310 17.675 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.272 18.986 17.396 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.011 17.398 17.439 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.017 18.652 19.713 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.286 17.445 19.771 1.00 0.00 H new ATOM 22 N THR A 3 23.965 21.990 19.023 1.00 0.00 N ATOM 23 CA THR A 3 23.457 23.320 18.757 1.00 0.00 C ATOM 24 C THR A 3 24.559 24.352 18.946 1.00 0.00 C ATOM 25 O THR A 3 25.562 24.083 19.605 1.00 0.00 O ATOM 26 CB THR A 3 22.258 23.715 19.614 1.00 0.00 C ATOM 27 OG1 THR A 3 22.743 23.944 20.918 1.00 0.00 O ATOM 28 CG2 THR A 3 21.090 22.738 19.729 1.00 0.00 C ATOM 0 H THR A 3 23.535 21.523 19.821 1.00 0.00 H new ATOM 0 HA THR A 3 23.113 23.298 17.723 1.00 0.00 H new ATOM 0 HB THR A 3 21.831 24.577 19.101 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.962 23.087 21.341 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.320 23.165 20.371 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.674 22.550 18.739 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.441 21.800 20.159 1.00 0.00 H new ATOM 36 N PRO A 4 24.302 25.606 18.564 1.00 0.00 N ATOM 37 CA PRO A 4 25.095 26.768 18.913 1.00 0.00 C ATOM 38 C PRO A 4 24.575 27.487 20.150 1.00 0.00 C ATOM 39 O PRO A 4 25.049 28.581 20.446 1.00 0.00 O ATOM 40 CB PRO A 4 25.127 27.591 17.629 1.00 0.00 C ATOM 41 CG PRO A 4 23.701 27.441 17.107 1.00 0.00 C ATOM 42 CD PRO A 4 23.345 26.029 17.562 1.00 0.00 C ATOM 0 HA PRO A 4 26.109 26.522 19.228 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.382 28.633 17.821 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.861 27.209 16.920 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.030 28.188 17.531 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.650 27.546 16.023 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.335 26.008 17.972 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.359 25.344 16.714 1.00 0.00 H new ATOM 50 N MET A 5 23.613 26.947 20.903 1.00 0.00 N ATOM 51 CA MET A 5 23.082 27.452 22.154 1.00 0.00 C ATOM 52 C MET A 5 23.835 26.850 23.333 1.00 0.00 C ATOM 53 O MET A 5 23.764 25.640 23.537 1.00 0.00 O ATOM 54 CB MET A 5 21.629 27.056 22.393 1.00 0.00 C ATOM 55 CG MET A 5 20.642 28.019 21.740 1.00 0.00 C ATOM 56 SD MET A 5 18.897 27.538 21.726 1.00 0.00 S ATOM 57 CE MET A 5 18.614 27.113 23.463 1.00 0.00 C ATOM 0 H MET A 5 23.156 26.079 20.625 1.00 0.00 H new ATOM 0 HA MET A 5 23.182 28.535 22.081 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.462 26.052 22.004 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.438 27.019 23.466 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.723 28.980 22.248 1.00 0.00 H new ATOM 0 HG3 MET A 5 20.957 28.176 20.708 1.00 0.00 H new ATOM 0 HE1 MET A 5 17.720 26.495 23.545 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.472 26.562 23.847 1.00 0.00 H new ATOM 0 HE3 MET A 5 18.479 28.026 24.044 1.00 0.00 H new ATOM 67 N VAL A 6 24.622 27.612 24.095 1.00 0.00 N ATOM 68 CA VAL A 6 25.415 27.150 25.216 1.00 0.00 C ATOM 69 C VAL A 6 24.507 26.804 26.387 1.00 0.00 C ATOM 70 O VAL A 6 23.477 27.432 26.623 1.00 0.00 O ATOM 71 CB VAL A 6 26.528 28.151 25.513 1.00 0.00 C ATOM 72 CG1 VAL A 6 26.008 29.475 26.070 1.00 0.00 C ATOM 73 CG2 VAL A 6 27.584 27.514 26.410 1.00 0.00 C ATOM 0 H VAL A 6 24.722 28.614 23.932 1.00 0.00 H new ATOM 0 HA VAL A 6 25.931 26.220 24.979 1.00 0.00 H new ATOM 0 HB VAL A 6 27.000 28.410 24.565 1.00 0.00 H new ATOM 0 HG11 VAL A 6 26.847 30.144 26.261 1.00 0.00 H new ATOM 0 HG12 VAL A 6 25.335 29.935 25.347 1.00 0.00 H new ATOM 0 HG13 VAL A 6 25.471 29.292 27.001 1.00 0.00 H new ATOM 0 HG21 VAL A 6 28.373 28.238 26.615 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.125 27.203 27.348 1.00 0.00 H new ATOM 0 HG23 VAL A 6 28.011 26.645 25.909 1.00 0.00 H new ATOM 83 N GLY A 7 24.816 25.702 27.075 1.00 0.00 N ATOM 84 CA GLY A 7 24.082 25.082 28.159 1.00 0.00 C ATOM 85 C GLY A 7 24.241 23.569 28.202 1.00 0.00 C ATOM 86 O GLY A 7 25.231 23.034 27.707 1.00 0.00 O ATOM 0 H GLY A 7 25.666 25.180 26.860 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.420 25.503 29.106 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.025 25.327 28.060 1.00 0.00 H new ATOM 90 N LEU A 8 23.275 22.864 28.796 1.00 0.00 N ATOM 91 CA LEU A 8 23.381 21.435 29.008 1.00 0.00 C ATOM 92 C LEU A 8 22.904 20.725 27.750 1.00 0.00 C ATOM 93 O LEU A 8 21.836 21.014 27.214 1.00 0.00 O ATOM 94 CB LEU A 8 22.663 20.993 30.280 1.00 0.00 C ATOM 95 CG LEU A 8 23.434 21.486 31.501 1.00 0.00 C ATOM 96 CD1 LEU A 8 22.691 20.887 32.691 1.00 0.00 C ATOM 97 CD2 LEU A 8 24.835 20.889 31.604 1.00 0.00 C ATOM 0 H LEU A 8 22.406 23.273 29.139 1.00 0.00 H new ATOM 0 HA LEU A 8 24.421 21.156 29.178 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.648 21.390 30.293 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.580 19.906 30.304 1.00 0.00 H new ATOM 0 HG LEU A 8 23.507 22.573 31.454 1.00 0.00 H new ATOM 0 HD11 LEU A 8 23.180 21.192 33.616 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.660 21.241 32.692 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.701 19.800 32.616 1.00 0.00 H new ATOM 0 HD21 LEU A 8 25.332 21.278 32.493 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.764 19.804 31.674 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.411 21.158 30.719 1.00 0.00 H new ATOM 109 N ASP A 9 23.656 19.699 27.345 1.00 0.00 N ATOM 110 CA ASP A 9 23.433 18.789 26.238 1.00 0.00 C ATOM 111 C ASP A 9 22.429 17.702 26.592 1.00 0.00 C ATOM 112 O ASP A 9 21.951 17.617 27.721 1.00 0.00 O ATOM 113 CB ASP A 9 24.830 18.274 25.901 1.00 0.00 C ATOM 114 CG ASP A 9 25.014 17.841 24.453 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.624 16.694 24.145 1.00 0.00 O ATOM 0 H ASP A 9 24.519 19.469 27.838 1.00 0.00 H new ATOM 0 HA ASP A 9 22.975 19.264 25.370 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.555 19.055 26.128 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.058 17.429 26.551 1.00 0.00 H new ATOM 120 N SER A 10 22.178 16.760 25.680 1.00 0.00 N ATOM 121 CA SER A 10 21.395 15.560 25.901 1.00 0.00 C ATOM 122 C SER A 10 22.022 14.608 26.909 1.00 0.00 C ATOM 123 O SER A 10 21.274 13.857 27.532 1.00 0.00 O ATOM 124 CB SER A 10 21.145 14.829 24.585 1.00 0.00 C ATOM 125 OG SER A 10 22.343 14.612 23.872 1.00 0.00 O ATOM 0 H SER A 10 22.535 16.824 24.727 1.00 0.00 H new ATOM 0 HA SER A 10 20.447 15.893 26.325 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.663 13.872 24.786 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.457 15.410 23.971 1.00 0.00 H new ATOM 0 HG SER A 10 22.145 14.141 23.036 1.00 0.00 H new ATOM 131 N VAL A 11 23.343 14.603 27.108 1.00 0.00 N ATOM 132 CA VAL A 11 24.067 13.721 28.002 1.00 0.00 C ATOM 133 C VAL A 11 24.973 14.400 29.018 1.00 0.00 C ATOM 134 O VAL A 11 25.059 13.939 30.154 1.00 0.00 O ATOM 135 CB VAL A 11 24.943 12.774 27.187 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.419 11.582 28.013 1.00 0.00 C ATOM 137 CG2 VAL A 11 24.195 12.162 26.006 1.00 0.00 C ATOM 0 H VAL A 11 23.961 15.252 26.620 1.00 0.00 H new ATOM 0 HA VAL A 11 23.284 13.214 28.566 1.00 0.00 H new ATOM 0 HB VAL A 11 25.775 13.395 26.854 1.00 0.00 H new ATOM 0 HG11 VAL A 11 26.039 10.934 27.393 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.002 11.938 28.863 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.556 11.022 28.374 1.00 0.00 H new ATOM 0 HG21 VAL A 11 24.862 11.496 25.458 1.00 0.00 H new ATOM 0 HG22 VAL A 11 23.338 11.597 26.372 1.00 0.00 H new ATOM 0 HG23 VAL A 11 23.850 12.956 25.343 1.00 0.00 H new ATOM 147 N SER A 12 25.597 15.531 28.678 1.00 0.00 N ATOM 148 CA SER A 12 26.639 16.185 29.444 1.00 0.00 C ATOM 149 C SER A 12 26.593 17.699 29.295 1.00 0.00 C ATOM 150 O SER A 12 25.642 18.311 28.814 1.00 0.00 O ATOM 151 CB SER A 12 28.002 15.652 29.013 1.00 0.00 C ATOM 152 OG SER A 12 28.983 15.856 30.005 1.00 0.00 O ATOM 0 H SER A 12 25.372 16.032 27.819 1.00 0.00 H new ATOM 0 HA SER A 12 26.472 15.960 30.497 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.923 14.587 28.794 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.310 16.145 28.091 1.00 0.00 H new ATOM 0 HG SER A 12 29.842 15.500 29.694 1.00 0.00 H new ATOM 158 N GLY A 13 27.618 18.455 29.696 1.00 0.00 N ATOM 159 CA GLY A 13 27.906 19.818 29.298 1.00 0.00 C ATOM 160 C GLY A 13 28.253 19.936 27.820 1.00 0.00 C ATOM 161 O GLY A 13 28.233 18.946 27.094 1.00 0.00 O ATOM 0 H GLY A 13 28.312 18.098 30.353 1.00 0.00 H new ATOM 0 HA2 GLY A 13 27.042 20.446 29.516 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.736 20.199 29.894 1.00 0.00 H new ATOM 165 N GLN A 14 28.573 21.165 27.406 1.00 0.00 N ATOM 166 CA GLN A 14 28.817 21.601 26.045 1.00 0.00 C ATOM 167 C GLN A 14 27.574 21.701 25.171 1.00 0.00 C ATOM 168 O GLN A 14 27.426 20.914 24.239 1.00 0.00 O ATOM 169 CB GLN A 14 29.997 20.910 25.369 1.00 0.00 C ATOM 170 CG GLN A 14 31.308 21.174 26.104 1.00 0.00 C ATOM 171 CD GLN A 14 32.521 20.778 25.274 1.00 0.00 C ATOM 172 OE1 GLN A 14 33.176 21.616 24.659 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.838 19.485 25.364 1.00 0.00 N ATOM 0 H GLN A 14 28.674 21.932 28.070 1.00 0.00 H new ATOM 0 HA GLN A 14 29.135 22.637 26.163 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.814 19.836 25.328 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.081 21.259 24.340 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.373 22.232 26.359 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.315 20.619 27.042 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.242 18.850 25.895 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.676 19.132 24.902 1.00 0.00 H new ATOM 182 N TYR A 15 26.822 22.784 25.372 1.00 0.00 N ATOM 183 CA TYR A 15 25.751 23.246 24.510 1.00 0.00 C ATOM 184 C TYR A 15 24.505 22.373 24.516 1.00 0.00 C ATOM 185 O TYR A 15 24.545 21.173 24.775 1.00 0.00 O ATOM 186 CB TYR A 15 26.268 23.512 23.099 1.00 0.00 C ATOM 187 CG TYR A 15 27.209 24.683 22.942 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.553 24.591 23.319 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.735 25.833 22.300 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.371 25.727 23.280 1.00 0.00 C ATOM 191 CE2 TYR A 15 27.568 26.955 22.211 1.00 0.00 C ATOM 192 CZ TYR A 15 28.885 26.921 22.712 1.00 0.00 C ATOM 193 OH TYR A 15 29.708 27.985 22.488 1.00 0.00 O ATOM 0 H TYR A 15 26.956 23.388 26.183 1.00 0.00 H new ATOM 0 HA TYR A 15 25.412 24.189 24.939 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.776 22.615 22.746 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.411 23.671 22.445 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.960 23.644 23.640 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.741 25.855 21.879 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.372 25.688 23.684 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.196 27.859 21.752 1.00 0.00 H new ATOM 0 HH TYR A 15 29.194 28.718 22.090 1.00 0.00 H new ATOM 203 N TRP A 16 23.385 22.952 24.077 1.00 0.00 N ATOM 204 CA TRP A 16 22.121 22.270 23.882 1.00 0.00 C ATOM 205 C TRP A 16 22.104 21.238 22.763 1.00 0.00 C ATOM 206 O TRP A 16 22.844 21.309 21.785 1.00 0.00 O ATOM 207 CB TRP A 16 21.029 23.299 23.608 1.00 0.00 C ATOM 208 CG TRP A 16 20.580 24.080 24.800 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.332 24.886 25.583 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.229 24.297 25.307 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.586 25.468 26.589 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.244 25.243 26.365 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.983 23.794 24.896 1.00 0.00 C ATOM 214 CZ2 TRP A 16 18.068 25.714 26.962 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.809 24.175 25.557 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.857 25.120 26.588 1.00 0.00 C ATOM 0 H TRP A 16 23.341 23.944 23.842 1.00 0.00 H new ATOM 0 HA TRP A 16 21.949 21.717 24.805 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.390 23.996 22.851 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.166 22.786 23.183 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.389 25.054 25.439 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.970 25.986 27.379 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.930 23.108 24.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 18.095 26.512 27.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.864 23.738 25.270 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.948 25.395 27.102 1.00 0.00 H new ATOM 227 N ASP A 17 21.154 20.304 22.853 1.00 0.00 N ATOM 228 CA ASP A 17 20.859 19.258 21.894 1.00 0.00 C ATOM 229 C ASP A 17 19.786 19.609 20.873 1.00 0.00 C ATOM 230 O ASP A 17 19.052 20.586 21.007 1.00 0.00 O ATOM 231 CB ASP A 17 20.716 17.891 22.557 1.00 0.00 C ATOM 232 CG ASP A 17 19.430 17.761 23.362 1.00 0.00 C ATOM 233 OD1 ASP A 17 19.475 18.065 24.574 1.00 0.00 O ATOM 234 OD2 ASP A 17 18.423 17.236 22.840 1.00 0.00 O1- ATOM 0 H ASP A 17 20.531 20.264 23.659 1.00 0.00 H new ATOM 0 HA ASP A 17 21.743 19.174 21.262 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.741 17.116 21.791 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.569 17.718 23.213 1.00 0.00 H new ATOM 239 N GLN A 18 19.731 18.791 19.820 1.00 0.00 N ATOM 240 CA GLN A 18 18.978 18.985 18.598 1.00 0.00 C ATOM 241 C GLN A 18 18.232 17.746 18.121 1.00 0.00 C ATOM 242 O GLN A 18 17.699 17.737 17.014 1.00 0.00 O ATOM 243 CB GLN A 18 19.993 19.520 17.592 1.00 0.00 C ATOM 244 CG GLN A 18 19.421 20.509 16.580 1.00 0.00 C ATOM 245 CD GLN A 18 20.582 21.038 15.751 1.00 0.00 C ATOM 246 OE1 GLN A 18 21.438 21.756 16.263 1.00 0.00 O ATOM 247 NE2 GLN A 18 20.680 20.705 14.462 1.00 0.00 N ATOM 0 H GLN A 18 20.253 17.915 19.807 1.00 0.00 H new ATOM 0 HA GLN A 18 18.159 19.688 18.750 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.804 20.004 18.136 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.429 18.679 17.053 1.00 0.00 H new ATOM 0 HG2 GLN A 18 18.685 20.021 15.941 1.00 0.00 H new ATOM 0 HG3 GLN A 18 18.910 21.326 17.089 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.971 20.109 14.034 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.464 21.046 13.905 1.00 0.00 H new ATOM 256 N HIS A 19 18.210 16.653 18.887 1.00 0.00 N ATOM 257 CA HIS A 19 17.863 15.299 18.503 1.00 0.00 C ATOM 258 C HIS A 19 18.686 14.731 17.356 1.00 0.00 C ATOM 259 O HIS A 19 18.765 13.523 17.144 1.00 0.00 O ATOM 260 CB HIS A 19 16.363 15.091 18.312 1.00 0.00 C ATOM 261 CG HIS A 19 15.975 13.638 18.280 1.00 0.00 C ATOM 262 ND1 HIS A 19 15.415 12.963 17.197 1.00 0.00 N ATOM 263 CD2 HIS A 19 16.072 12.747 19.318 1.00 0.00 C ATOM 264 CE1 HIS A 19 15.128 11.736 17.639 1.00 0.00 C ATOM 265 NE2 HIS A 19 15.504 11.555 18.916 1.00 0.00 N ATOM 0 H HIS A 19 18.457 16.706 19.875 1.00 0.00 H new ATOM 0 HA HIS A 19 18.148 14.701 19.368 1.00 0.00 H new ATOM 0 HB2 HIS A 19 15.826 15.588 19.120 1.00 0.00 H new ATOM 0 HB3 HIS A 19 16.050 15.566 17.382 1.00 0.00 H new ATOM 0 HD2 HIS A 19 16.516 12.944 20.283 1.00 0.00 H new ATOM 0 HE1 HIS A 19 14.649 10.977 17.039 1.00 0.00 H new ATOM 0 HE2 HIS A 19 15.392 10.709 19.475 1.00 0.00 H new ATOM 273 N ALA A 20 19.405 15.584 16.622 1.00 0.00 N ATOM 274 CA ALA A 20 20.309 15.230 15.546 1.00 0.00 C ATOM 275 C ALA A 20 21.486 14.401 16.039 1.00 0.00 C ATOM 276 O ALA A 20 22.035 14.680 17.103 1.00 0.00 O ATOM 277 CB ALA A 20 20.732 16.532 14.871 1.00 0.00 C ATOM 0 H ALA A 20 19.364 16.591 16.778 1.00 0.00 H new ATOM 0 HA ALA A 20 19.812 14.587 14.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 21.416 16.311 14.051 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.851 17.043 14.481 1.00 0.00 H new ATOM 0 HB3 ALA A 20 21.231 17.173 15.598 1.00 0.00 H new ATOM 283 N PRO A 21 21.949 13.407 15.276 1.00 0.00 N ATOM 284 CA PRO A 21 23.059 12.555 15.652 1.00 0.00 C ATOM 285 C PRO A 21 24.400 13.276 15.625 1.00 0.00 C ATOM 286 O PRO A 21 24.517 14.408 15.163 1.00 0.00 O ATOM 287 CB PRO A 21 23.098 11.383 14.676 1.00 0.00 C ATOM 288 CG PRO A 21 22.526 12.042 13.424 1.00 0.00 C ATOM 289 CD PRO A 21 21.443 12.955 13.995 1.00 0.00 C ATOM 0 HA PRO A 21 22.902 12.226 16.679 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.109 11.007 14.521 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.493 10.542 15.014 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.284 12.604 12.879 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.114 11.308 12.731 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.250 13.797 13.331 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.501 12.420 14.113 1.00 0.00 H new ATOM 297 N LEU A 22 25.484 12.658 16.100 1.00 0.00 N ATOM 298 CA LEU A 22 26.805 13.254 16.125 1.00 0.00 C ATOM 299 C LEU A 22 27.439 13.443 14.755 1.00 0.00 C ATOM 300 O LEU A 22 26.879 12.941 13.783 1.00 0.00 O ATOM 301 CB LEU A 22 27.713 12.454 17.054 1.00 0.00 C ATOM 302 CG LEU A 22 27.330 12.576 18.525 1.00 0.00 C ATOM 303 CD1 LEU A 22 28.265 11.603 19.238 1.00 0.00 C ATOM 304 CD2 LEU A 22 27.550 13.988 19.060 1.00 0.00 C ATOM 0 H LEU A 22 25.459 11.713 16.483 1.00 0.00 H new ATOM 0 HA LEU A 22 26.680 14.266 16.510 1.00 0.00 H new ATOM 0 HB2 LEU A 22 27.683 11.404 16.764 1.00 0.00 H new ATOM 0 HB3 LEU A 22 28.741 12.791 16.924 1.00 0.00 H new ATOM 0 HG LEU A 22 26.273 12.358 18.679 1.00 0.00 H new ATOM 0 HD11 LEU A 22 28.062 11.622 20.309 1.00 0.00 H new ATOM 0 HD12 LEU A 22 28.102 10.595 18.856 1.00 0.00 H new ATOM 0 HD13 LEU A 22 29.300 11.896 19.060 1.00 0.00 H new ATOM 0 HD21 LEU A 22 27.264 14.028 20.111 1.00 0.00 H new ATOM 0 HD22 LEU A 22 28.602 14.255 18.960 1.00 0.00 H new ATOM 0 HD23 LEU A 22 26.942 14.691 18.492 1.00 0.00 H new ATOM 316 N ALA A 23 28.628 14.052 14.725 1.00 0.00 N ATOM 317 CA ALA A 23 29.238 14.504 13.491 1.00 0.00 C ATOM 318 C ALA A 23 28.642 15.764 12.880 1.00 0.00 C ATOM 319 O ALA A 23 28.552 15.859 11.658 1.00 0.00 O ATOM 320 CB ALA A 23 29.616 13.367 12.546 1.00 0.00 C ATOM 0 H ALA A 23 29.186 14.241 15.558 1.00 0.00 H new ATOM 0 HA ALA A 23 30.211 14.899 13.782 1.00 0.00 H new ATOM 0 HB1 ALA A 23 30.067 13.779 11.643 1.00 0.00 H new ATOM 0 HB2 ALA A 23 30.329 12.706 13.039 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.722 12.803 12.280 1.00 0.00 H new ATOM 326 N ASP A 24 28.261 16.733 13.715 1.00 0.00 N ATOM 327 CA ASP A 24 27.722 17.994 13.245 1.00 0.00 C ATOM 328 C ASP A 24 28.662 18.954 12.530 1.00 0.00 C ATOM 329 O ASP A 24 28.208 19.594 11.557 1.00 0.00 O ATOM 330 CB ASP A 24 27.106 18.745 14.421 1.00 0.00 C ATOM 331 CG ASP A 24 28.066 19.388 15.411 1.00 0.00 C ATOM 332 OD1 ASP A 24 28.564 18.672 16.307 1.00 0.00 O ATOM 333 OD2 ASP A 24 28.312 20.607 15.283 1.00 0.00 O1- ATOM 334 OXT ASP A 24 29.835 19.094 12.938 1.00 0.00 O ATOM 0 H ASP A 24 28.320 16.658 14.731 1.00 0.00 H new ATOM 0 HA ASP A 24 27.008 17.685 12.482 1.00 0.00 H new ATOM 0 HB2 ASP A 24 26.458 19.526 14.022 1.00 0.00 H new ATOM 0 HB3 ASP A 24 26.469 18.051 14.969 1.00 0.00 H new TER 339 ASP A 24