USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 85:sc= 0.171 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.511 K(o=-0.51,f=-4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 91:sc= 0.837 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.913 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.409 -13.225 1.472 1.00 0.00 N ATOM 2 CA GLY A 1 29.294 -14.072 0.981 1.00 0.00 C ATOM 3 C GLY A 1 28.396 -13.323 0.020 1.00 0.00 C ATOM 4 O GLY A 1 27.843 -12.279 0.370 1.00 0.00 O ATOM 0 H1 GLY A 1 31.000 -13.775 2.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.986 -12.910 0.666 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.023 -12.396 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.699 -14.954 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.705 -14.424 1.828 1.00 0.00 H new ATOM 10 N SER A 2 28.262 -13.844 -1.190 1.00 0.00 N ATOM 11 CA SER A 2 27.457 -13.209 -2.220 1.00 0.00 C ATOM 12 C SER A 2 25.975 -13.248 -1.854 1.00 0.00 C ATOM 13 O SER A 2 25.333 -14.296 -1.931 1.00 0.00 O ATOM 14 CB SER A 2 27.700 -13.910 -3.557 1.00 0.00 C ATOM 15 OG SER A 2 28.765 -14.850 -3.448 1.00 0.00 O ATOM 0 H SER A 2 28.706 -14.714 -1.484 1.00 0.00 H new ATOM 0 HA SER A 2 27.750 -12.162 -2.304 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.791 -14.419 -3.877 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.938 -13.171 -4.322 1.00 0.00 H new ATOM 0 HG SER A 2 28.417 -15.701 -3.110 1.00 0.00 H new ATOM 21 N MET A 3 25.444 -12.105 -1.446 1.00 0.00 N ATOM 22 CA MET A 3 24.043 -12.004 -1.060 1.00 0.00 C ATOM 23 C MET A 3 23.223 -11.448 -2.213 1.00 0.00 C ATOM 24 O MET A 3 23.623 -10.478 -2.854 1.00 0.00 O ATOM 25 CB MET A 3 23.890 -11.110 0.175 1.00 0.00 C ATOM 26 CG MET A 3 23.290 -11.827 1.375 1.00 0.00 C ATOM 27 SD MET A 3 22.678 -10.690 2.637 1.00 0.00 S ATOM 28 CE MET A 3 24.217 -10.135 3.366 1.00 0.00 C ATOM 0 H MET A 3 25.964 -11.231 -1.373 1.00 0.00 H new ATOM 0 HA MET A 3 23.678 -13.001 -0.814 1.00 0.00 H new ATOM 0 HB2 MET A 3 24.868 -10.714 0.450 1.00 0.00 H new ATOM 0 HB3 MET A 3 23.261 -10.257 -0.080 1.00 0.00 H new ATOM 0 HG2 MET A 3 22.472 -12.464 1.040 1.00 0.00 H new ATOM 0 HG3 MET A 3 24.043 -12.480 1.816 1.00 0.00 H new ATOM 0 HE1 MET A 3 24.006 -9.424 4.165 1.00 0.00 H new ATOM 0 HE2 MET A 3 24.756 -10.990 3.774 1.00 0.00 H new ATOM 0 HE3 MET A 3 24.828 -9.652 2.603 1.00 0.00 H new ATOM 38 N ASN A 4 22.082 -12.057 -2.479 1.00 0.00 N ATOM 39 CA ASN A 4 21.260 -11.657 -3.612 1.00 0.00 C ATOM 40 C ASN A 4 20.301 -10.541 -3.223 1.00 0.00 C ATOM 41 O ASN A 4 19.536 -10.669 -2.267 1.00 0.00 O ATOM 42 CB ASN A 4 20.479 -12.853 -4.158 1.00 0.00 C ATOM 43 CG ASN A 4 20.559 -12.953 -5.669 1.00 0.00 C ATOM 44 OD1 ASN A 4 20.360 -11.966 -6.377 1.00 0.00 O ATOM 45 ND2 ASN A 4 20.853 -14.142 -6.170 1.00 0.00 N ATOM 0 H ASN A 4 21.702 -12.828 -1.930 1.00 0.00 H new ATOM 0 HA ASN A 4 21.924 -11.284 -4.392 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.867 -13.770 -3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.435 -12.770 -3.857 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.922 -14.267 -7.180 1.00 0.00 H new ATOM 0 HD22 ASN A 4 21.010 -14.934 -5.546 1.00 0.00 H new ATOM 52 N ALA A 5 20.342 -9.454 -3.983 1.00 0.00 N ATOM 53 CA ALA A 5 19.508 -8.286 -3.707 1.00 0.00 C ATOM 54 C ALA A 5 18.008 -8.621 -3.735 1.00 0.00 C ATOM 55 O ALA A 5 17.302 -8.331 -2.767 1.00 0.00 O ATOM 56 CB ALA A 5 19.832 -7.147 -4.667 1.00 0.00 C ATOM 0 H ALA A 5 20.946 -9.355 -4.799 1.00 0.00 H new ATOM 0 HA ALA A 5 19.741 -7.959 -2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 5 19.198 -6.289 -4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 5 20.879 -6.864 -4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 5 19.651 -7.472 -5.692 1.00 0.00 H new ATOM 62 N PRO A 6 17.487 -9.236 -4.827 1.00 0.00 N ATOM 63 CA PRO A 6 16.063 -9.594 -4.915 1.00 0.00 C ATOM 64 C PRO A 6 15.633 -10.578 -3.826 1.00 0.00 C ATOM 65 O PRO A 6 14.482 -10.571 -3.390 1.00 0.00 O ATOM 66 CB PRO A 6 15.922 -10.229 -6.305 1.00 0.00 C ATOM 67 CG PRO A 6 17.304 -10.608 -6.705 1.00 0.00 C ATOM 68 CD PRO A 6 18.209 -9.600 -6.060 1.00 0.00 C ATOM 0 HA PRO A 6 15.425 -8.722 -4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.268 -11.101 -6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.485 -9.527 -7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.544 -11.618 -6.372 1.00 0.00 H new ATOM 0 HG3 PRO A 6 17.414 -10.595 -7.789 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.190 -10.022 -5.842 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.370 -8.734 -6.703 1.00 0.00 H new ATOM 76 N ALA A 7 16.570 -11.401 -3.367 1.00 0.00 N ATOM 77 CA ALA A 7 16.287 -12.374 -2.318 1.00 0.00 C ATOM 78 C ALA A 7 16.092 -11.677 -0.979 1.00 0.00 C ATOM 79 O ALA A 7 15.384 -12.172 -0.098 1.00 0.00 O ATOM 80 CB ALA A 7 17.409 -13.396 -2.226 1.00 0.00 C ATOM 0 H ALA A 7 17.532 -11.414 -3.705 1.00 0.00 H new ATOM 0 HA ALA A 7 15.363 -12.894 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 7 17.183 -14.115 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.504 -13.918 -3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 7 18.346 -12.888 -1.995 1.00 0.00 H new ATOM 86 N ARG A 8 16.724 -10.523 -0.832 1.00 0.00 N ATOM 87 CA ARG A 8 16.593 -9.724 0.378 1.00 0.00 C ATOM 88 C ARG A 8 15.446 -8.730 0.242 1.00 0.00 C ATOM 89 O ARG A 8 15.101 -8.022 1.187 1.00 0.00 O ATOM 90 CB ARG A 8 17.898 -8.982 0.663 1.00 0.00 C ATOM 91 CG ARG A 8 19.067 -9.902 0.968 1.00 0.00 C ATOM 92 CD ARG A 8 18.985 -10.455 2.378 1.00 0.00 C ATOM 93 NE ARG A 8 19.280 -9.433 3.379 1.00 0.00 N ATOM 94 CZ ARG A 8 18.916 -9.511 4.656 1.00 0.00 C ATOM 95 NH1 ARG A 8 18.176 -10.533 5.077 1.00 0.00 N ATOM 96 NH2 ARG A 8 19.275 -8.559 5.509 1.00 0.00 N ATOM 0 H ARG A 8 17.336 -10.116 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 8 16.376 -10.393 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 8 18.149 -8.362 -0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 8 17.747 -8.309 1.507 1.00 0.00 H new ATOM 0 HG2 ARG A 8 19.080 -10.725 0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 8 20.003 -9.357 0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.987 -10.858 2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.686 -11.282 2.485 1.00 0.00 H new ATOM 0 HE ARG A 8 19.798 -8.607 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.887 -11.258 4.420 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.898 -10.592 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.830 -7.767 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.995 -8.620 6.488 1.00 0.00 H new ATOM 110 N ALA A 9 14.849 -8.693 -0.941 1.00 0.00 N ATOM 111 CA ALA A 9 13.765 -7.766 -1.234 1.00 0.00 C ATOM 112 C ALA A 9 12.417 -8.349 -0.821 1.00 0.00 C ATOM 113 O ALA A 9 11.381 -7.696 -0.943 1.00 0.00 O ATOM 114 CB ALA A 9 13.764 -7.416 -2.713 1.00 0.00 C ATOM 0 H ALA A 9 15.100 -9.301 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 9 13.926 -6.856 -0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.950 -6.722 -2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.714 -6.951 -2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.628 -8.323 -3.302 1.00 0.00 H new ATOM 120 N ALA A 10 12.439 -9.582 -0.321 1.00 0.00 N ATOM 121 CA ALA A 10 11.219 -10.283 0.084 1.00 0.00 C ATOM 122 C ALA A 10 10.526 -9.607 1.270 1.00 0.00 C ATOM 123 O ALA A 10 9.451 -10.024 1.695 1.00 0.00 O ATOM 124 CB ALA A 10 11.542 -11.729 0.419 1.00 0.00 C ATOM 0 H ALA A 10 13.294 -10.121 -0.185 1.00 0.00 H new ATOM 0 HA ALA A 10 10.525 -10.246 -0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.630 -12.245 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.965 -12.220 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.263 -11.761 1.236 1.00 0.00 H new ATOM 130 N ALA A 11 11.148 -8.567 1.808 1.00 0.00 N ATOM 131 CA ALA A 11 10.553 -7.805 2.898 1.00 0.00 C ATOM 132 C ALA A 11 9.571 -6.765 2.360 1.00 0.00 C ATOM 133 O ALA A 11 8.800 -6.172 3.113 1.00 0.00 O ATOM 134 CB ALA A 11 11.637 -7.137 3.732 1.00 0.00 C ATOM 0 H ALA A 11 12.063 -8.232 1.508 1.00 0.00 H new ATOM 0 HA ALA A 11 10.000 -8.494 3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.176 -6.572 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.296 -7.898 4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.216 -6.462 3.102 1.00 0.00 H new ATOM 140 N LYS A 12 9.583 -6.571 1.047 1.00 0.00 N ATOM 141 CA LYS A 12 8.737 -5.568 0.418 1.00 0.00 C ATOM 142 C LYS A 12 7.291 -6.051 0.323 1.00 0.00 C ATOM 143 O LYS A 12 6.386 -5.268 0.030 1.00 0.00 O ATOM 144 CB LYS A 12 9.282 -5.191 -0.969 1.00 0.00 C ATOM 145 CG LYS A 12 8.664 -5.969 -2.125 1.00 0.00 C ATOM 146 CD LYS A 12 8.381 -5.063 -3.311 1.00 0.00 C ATOM 147 CE LYS A 12 7.186 -5.550 -4.118 1.00 0.00 C ATOM 148 NZ LYS A 12 7.603 -6.290 -5.335 1.00 0.00 N ATOM 0 H LYS A 12 10.170 -7.096 0.398 1.00 0.00 H new ATOM 0 HA LYS A 12 8.750 -4.675 1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.115 -4.127 -1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.360 -5.349 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.338 -6.770 -2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.738 -6.440 -1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.193 -4.049 -2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.260 -5.019 -3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.567 -6.196 -3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.570 -4.698 -4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.760 -6.604 -5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.173 -5.667 -5.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.169 -7.118 -5.061 1.00 0.00 H new ATOM 162 N THR A 13 7.076 -7.338 0.580 1.00 0.00 N ATOM 163 CA THR A 13 5.739 -7.908 0.571 1.00 0.00 C ATOM 164 C THR A 13 4.886 -7.307 1.687 1.00 0.00 C ATOM 165 O THR A 13 3.660 -7.314 1.615 1.00 0.00 O ATOM 166 CB THR A 13 5.792 -9.438 0.721 1.00 0.00 C ATOM 167 OG1 THR A 13 7.043 -9.924 0.215 1.00 0.00 O ATOM 168 CG2 THR A 13 4.644 -10.104 -0.027 1.00 0.00 C ATOM 0 H THR A 13 7.816 -8.005 0.798 1.00 0.00 H new ATOM 0 HA THR A 13 5.283 -7.667 -0.389 1.00 0.00 H new ATOM 0 HB THR A 13 5.697 -9.684 1.779 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.703 -9.946 0.939 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.707 -11.185 0.097 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.694 -9.748 0.372 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.708 -9.856 -1.087 1.00 0.00 H new ATOM 176 N ALA A 14 5.545 -6.769 2.710 1.00 0.00 N ATOM 177 CA ALA A 14 4.851 -6.083 3.791 1.00 0.00 C ATOM 178 C ALA A 14 4.121 -4.854 3.257 1.00 0.00 C ATOM 179 O ALA A 14 2.963 -4.607 3.597 1.00 0.00 O ATOM 180 CB ALA A 14 5.835 -5.683 4.881 1.00 0.00 C ATOM 0 H ALA A 14 6.560 -6.796 2.811 1.00 0.00 H new ATOM 0 HA ALA A 14 4.116 -6.764 4.220 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.302 -5.171 5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.319 -6.575 5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.589 -5.016 4.463 1.00 0.00 H new ATOM 186 N ALA A 15 4.805 -4.099 2.404 1.00 0.00 N ATOM 187 CA ALA A 15 4.215 -2.924 1.779 1.00 0.00 C ATOM 188 C ALA A 15 3.167 -3.339 0.758 1.00 0.00 C ATOM 189 O ALA A 15 2.136 -2.685 0.604 1.00 0.00 O ATOM 190 CB ALA A 15 5.293 -2.073 1.125 1.00 0.00 C ATOM 0 H ALA A 15 5.770 -4.282 2.130 1.00 0.00 H new ATOM 0 HA ALA A 15 3.728 -2.327 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.835 -1.199 0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.010 -1.751 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.807 -2.659 0.363 1.00 0.00 H new ATOM 196 N ASP A 16 3.441 -4.440 0.069 1.00 0.00 N ATOM 197 CA ASP A 16 2.500 -5.009 -0.890 1.00 0.00 C ATOM 198 C ASP A 16 1.180 -5.347 -0.202 1.00 0.00 C ATOM 199 O ASP A 16 0.104 -5.003 -0.690 1.00 0.00 O ATOM 200 CB ASP A 16 3.100 -6.272 -1.521 1.00 0.00 C ATOM 201 CG ASP A 16 2.309 -6.781 -2.710 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.628 -5.974 -3.372 1.00 0.00 O ATOM 203 OD2 ASP A 16 2.378 -7.998 -2.994 1.00 0.00 O ATOM 0 H ASP A 16 4.314 -4.960 0.157 1.00 0.00 H new ATOM 0 HA ASP A 16 2.308 -4.274 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.122 -6.062 -1.836 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.154 -7.057 -0.766 1.00 0.00 H new ATOM 208 N ALA A 17 1.282 -6.002 0.951 1.00 0.00 N ATOM 209 CA ALA A 17 0.114 -6.363 1.741 1.00 0.00 C ATOM 210 C ALA A 17 -0.596 -5.122 2.274 1.00 0.00 C ATOM 211 O ALA A 17 -1.823 -5.092 2.365 1.00 0.00 O ATOM 212 CB ALA A 17 0.518 -7.273 2.890 1.00 0.00 C ATOM 0 H ALA A 17 2.170 -6.294 1.359 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.581 -6.897 1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.364 -7.536 3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.974 -8.180 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.234 -6.756 3.529 1.00 0.00 H new ATOM 218 N LEU A 18 0.176 -4.100 2.622 1.00 0.00 N ATOM 219 CA LEU A 18 -0.385 -2.855 3.130 1.00 0.00 C ATOM 220 C LEU A 18 -1.212 -2.156 2.054 1.00 0.00 C ATOM 221 O LEU A 18 -2.330 -1.701 2.313 1.00 0.00 O ATOM 222 CB LEU A 18 0.730 -1.928 3.620 1.00 0.00 C ATOM 223 CG LEU A 18 0.286 -0.504 3.973 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.118 -0.352 5.476 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.286 0.509 3.442 1.00 0.00 C ATOM 0 H LEU A 18 1.194 -4.109 2.561 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.039 -3.094 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.193 -2.376 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.499 -1.871 2.849 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.679 -0.317 3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.197 0.666 5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.636 -1.054 5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.067 -0.558 5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.957 1.515 3.701 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.264 0.322 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.356 0.418 2.358 1.00 0.00 H new ATOM 237 N ALA A 19 -0.663 -2.088 0.849 1.00 0.00 N ATOM 238 CA ALA A 19 -1.354 -1.472 -0.275 1.00 0.00 C ATOM 239 C ALA A 19 -2.620 -2.252 -0.621 1.00 0.00 C ATOM 240 O ALA A 19 -3.648 -1.669 -0.969 1.00 0.00 O ATOM 241 CB ALA A 19 -0.431 -1.388 -1.478 1.00 0.00 C ATOM 0 H ALA A 19 0.262 -2.453 0.624 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.645 -0.461 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.960 -0.926 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.443 -0.787 -1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.112 -2.391 -1.763 1.00 0.00 H new ATOM 247 N ALA A 20 -2.537 -3.573 -0.513 1.00 0.00 N ATOM 248 CA ALA A 20 -3.688 -4.431 -0.757 1.00 0.00 C ATOM 249 C ALA A 20 -4.740 -4.247 0.331 1.00 0.00 C ATOM 250 O ALA A 20 -5.937 -4.227 0.050 1.00 0.00 O ATOM 251 CB ALA A 20 -3.255 -5.886 -0.839 1.00 0.00 C ATOM 0 H ALA A 20 -1.685 -4.072 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.132 -4.146 -1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.126 -6.515 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.542 -6.008 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.786 -6.180 0.100 1.00 0.00 H new ATOM 257 N ALA A 21 -4.287 -4.102 1.572 1.00 0.00 N ATOM 258 CA ALA A 21 -5.185 -3.888 2.700 1.00 0.00 C ATOM 259 C ALA A 21 -5.998 -2.613 2.513 1.00 0.00 C ATOM 260 O ALA A 21 -7.198 -2.584 2.795 1.00 0.00 O ATOM 261 CB ALA A 21 -4.401 -3.832 4.001 1.00 0.00 C ATOM 0 H ALA A 21 -3.299 -4.129 1.822 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.877 -4.729 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.087 -3.672 4.833 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.869 -4.772 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.684 -3.012 3.959 1.00 0.00 H new ATOM 267 N LYS A 22 -5.342 -1.572 2.018 1.00 0.00 N ATOM 268 CA LYS A 22 -6.006 -0.306 1.749 1.00 0.00 C ATOM 269 C LYS A 22 -7.023 -0.469 0.626 1.00 0.00 C ATOM 270 O LYS A 22 -8.064 0.186 0.619 1.00 0.00 O ATOM 271 CB LYS A 22 -4.980 0.772 1.383 1.00 0.00 C ATOM 272 CG LYS A 22 -4.152 1.256 2.564 1.00 0.00 C ATOM 273 CD LYS A 22 -5.034 1.773 3.689 1.00 0.00 C ATOM 274 CE LYS A 22 -4.212 2.201 4.894 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.343 3.657 5.165 1.00 0.00 N ATOM 0 H LYS A 22 -4.347 -1.581 1.794 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.530 0.007 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.310 0.379 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.501 1.622 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.531 0.440 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.477 2.047 2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.623 2.618 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.738 0.996 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.533 1.638 5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.164 1.956 4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.768 3.909 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.013 4.195 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.340 3.887 5.353 1.00 0.00 H new ATOM 289 N LYS A 23 -6.724 -1.366 -0.306 1.00 0.00 N ATOM 290 CA LYS A 23 -7.626 -1.648 -1.411 1.00 0.00 C ATOM 291 C LYS A 23 -8.924 -2.276 -0.902 1.00 0.00 C ATOM 292 O LYS A 23 -10.010 -1.943 -1.374 1.00 0.00 O ATOM 293 CB LYS A 23 -6.948 -2.576 -2.419 1.00 0.00 C ATOM 294 CG LYS A 23 -7.838 -2.975 -3.584 1.00 0.00 C ATOM 295 CD LYS A 23 -7.954 -4.486 -3.701 1.00 0.00 C ATOM 296 CE LYS A 23 -9.017 -4.893 -4.711 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.867 -6.313 -5.126 1.00 0.00 N ATOM 0 H LYS A 23 -5.862 -1.910 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.871 -0.708 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.056 -2.085 -2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.616 -3.477 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.829 -2.542 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.433 -2.567 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.992 -4.903 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.197 -4.909 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.006 -4.743 -4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.951 -4.249 -5.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.609 -6.554 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.933 -6.451 -5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.955 -6.929 -4.293 1.00 0.00 H new ATOM 311 N THR A 24 -8.807 -3.182 0.066 1.00 0.00 N ATOM 312 CA THR A 24 -9.979 -3.806 0.674 1.00 0.00 C ATOM 313 C THR A 24 -10.848 -2.764 1.372 1.00 0.00 C ATOM 314 O THR A 24 -12.079 -2.827 1.319 1.00 0.00 O ATOM 315 CB THR A 24 -9.577 -4.890 1.691 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.149 -4.957 1.802 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.122 -6.248 1.275 1.00 0.00 C ATOM 0 H THR A 24 -7.915 -3.500 0.445 1.00 0.00 H new ATOM 0 HA THR A 24 -10.546 -4.272 -0.131 1.00 0.00 H new ATOM 0 HB THR A 24 -10.002 -4.624 2.659 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.821 -4.170 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.826 -6.999 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.210 -6.203 1.221 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.721 -6.517 0.298 1.00 0.00 H new ATOM 325 N ALA A 25 -10.198 -1.798 2.015 1.00 0.00 N ATOM 326 CA ALA A 25 -10.906 -0.720 2.693 1.00 0.00 C ATOM 327 C ALA A 25 -11.616 0.169 1.679 1.00 0.00 C ATOM 328 O ALA A 25 -12.767 0.569 1.882 1.00 0.00 O ATOM 329 CB ALA A 25 -9.943 0.102 3.543 1.00 0.00 C ATOM 0 H ALA A 25 -9.182 -1.741 2.080 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.655 -1.160 3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.490 0.902 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.478 -0.541 4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.171 0.533 2.905 1.00 0.00 H new ATOM 335 N ALA A 26 -10.926 0.459 0.580 1.00 0.00 N ATOM 336 CA ALA A 26 -11.492 1.250 -0.504 1.00 0.00 C ATOM 337 C ALA A 26 -12.690 0.537 -1.122 1.00 0.00 C ATOM 338 O ALA A 26 -13.732 1.147 -1.361 1.00 0.00 O ATOM 339 CB ALA A 26 -10.432 1.519 -1.563 1.00 0.00 C ATOM 0 H ALA A 26 -9.966 0.154 0.418 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.834 2.202 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.865 2.111 -2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.602 2.066 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.069 0.572 -1.963 1.00 0.00 H new ATOM 345 N ASP A 27 -12.529 -0.760 -1.365 1.00 0.00 N ATOM 346 CA ASP A 27 -13.588 -1.588 -1.935 1.00 0.00 C ATOM 347 C ASP A 27 -14.849 -1.536 -1.072 1.00 0.00 C ATOM 348 O ASP A 27 -15.954 -1.331 -1.577 1.00 0.00 O ATOM 349 CB ASP A 27 -13.107 -3.035 -2.065 1.00 0.00 C ATOM 350 CG ASP A 27 -14.144 -3.939 -2.701 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.151 -4.058 -3.945 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.940 -4.555 -1.962 1.00 0.00 O ATOM 0 H ASP A 27 -11.664 -1.266 -1.173 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.832 -1.197 -2.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.195 -3.059 -2.661 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.852 -3.419 -1.077 1.00 0.00 H new ATOM 357 N ALA A 28 -14.666 -1.707 0.234 1.00 0.00 N ATOM 358 CA ALA A 28 -15.776 -1.670 1.179 1.00 0.00 C ATOM 359 C ALA A 28 -16.456 -0.305 1.178 1.00 0.00 C ATOM 360 O ALA A 28 -17.680 -0.209 1.286 1.00 0.00 O ATOM 361 CB ALA A 28 -15.288 -2.017 2.576 1.00 0.00 C ATOM 0 H ALA A 28 -13.755 -1.873 0.663 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.511 -2.411 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.126 -1.986 3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.856 -3.018 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.531 -1.296 2.887 1.00 0.00 H new ATOM 367 N ALA A 29 -15.656 0.748 1.047 1.00 0.00 N ATOM 368 CA ALA A 29 -16.176 2.109 1.028 1.00 0.00 C ATOM 369 C ALA A 29 -16.953 2.382 -0.256 1.00 0.00 C ATOM 370 O ALA A 29 -18.017 3.004 -0.228 1.00 0.00 O ATOM 371 CB ALA A 29 -15.040 3.108 1.185 1.00 0.00 C ATOM 0 H ALA A 29 -14.642 0.684 0.952 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.863 2.223 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.442 4.121 1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.531 2.934 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.332 2.986 0.365 1.00 0.00 H new ATOM 377 N ALA A 30 -16.419 1.905 -1.376 1.00 0.00 N ATOM 378 CA ALA A 30 -17.062 2.080 -2.673 1.00 0.00 C ATOM 379 C ALA A 30 -18.386 1.330 -2.726 1.00 0.00 C ATOM 380 O ALA A 30 -19.377 1.837 -3.254 1.00 0.00 O ATOM 381 CB ALA A 30 -16.143 1.613 -3.792 1.00 0.00 C ATOM 0 H ALA A 30 -15.538 1.392 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.265 3.142 -2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.640 1.751 -4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.222 2.195 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.908 0.558 -3.654 1.00 0.00 H new ATOM 387 N ALA A 31 -18.396 0.123 -2.170 1.00 0.00 N ATOM 388 CA ALA A 31 -19.608 -0.684 -2.111 1.00 0.00 C ATOM 389 C ALA A 31 -20.672 0.003 -1.260 1.00 0.00 C ATOM 390 O ALA A 31 -21.857 -0.010 -1.594 1.00 0.00 O ATOM 391 CB ALA A 31 -19.299 -2.064 -1.552 1.00 0.00 C ATOM 0 H ALA A 31 -17.576 -0.318 -1.753 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.995 -0.794 -3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.214 -2.655 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.572 -2.562 -2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.889 -1.966 -0.547 1.00 0.00 H new ATOM 397 N ALA A 32 -20.232 0.626 -0.172 1.00 0.00 N ATOM 398 CA ALA A 32 -21.140 1.303 0.744 1.00 0.00 C ATOM 399 C ALA A 32 -21.406 2.738 0.296 1.00 0.00 C ATOM 400 O ALA A 32 -21.807 3.584 1.096 1.00 0.00 O ATOM 401 CB ALA A 32 -20.576 1.283 2.160 1.00 0.00 C ATOM 0 H ALA A 32 -19.249 0.676 0.097 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.089 0.767 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.265 1.793 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.447 0.251 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.612 1.791 2.175 1.00 0.00 H new ATOM 407 N ALA A 33 -21.147 3.017 -0.975 1.00 0.00 N ATOM 408 CA ALA A 33 -21.465 4.319 -1.548 1.00 0.00 C ATOM 409 C ALA A 33 -22.765 4.244 -2.338 1.00 0.00 C ATOM 410 O ALA A 33 -23.427 5.256 -2.568 1.00 0.00 O ATOM 411 CB ALA A 33 -20.332 4.810 -2.436 1.00 0.00 C ATOM 0 H ALA A 33 -20.718 2.361 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.591 5.031 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.592 5.783 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.420 4.900 -1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.171 4.100 -3.247 1.00 0.00 H new ATOM 417 N ALA A 34 -23.126 3.033 -2.742 1.00 0.00 N ATOM 418 CA ALA A 34 -24.344 2.809 -3.510 1.00 0.00 C ATOM 419 C ALA A 34 -25.084 1.577 -2.995 1.00 0.00 C ATOM 420 O ALA A 34 -25.507 0.716 -3.770 1.00 0.00 O ATOM 421 CB ALA A 34 -24.016 2.666 -4.990 1.00 0.00 C ATOM 0 H ALA A 34 -22.590 2.187 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 34 -24.998 3.672 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -24.935 2.499 -5.552 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.534 3.577 -5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.344 1.820 -5.134 1.00 0.00 H new ATOM 427 N ALA A 35 -25.237 1.503 -1.685 1.00 0.00 N ATOM 428 CA ALA A 35 -25.907 0.380 -1.050 1.00 0.00 C ATOM 429 C ALA A 35 -27.146 0.859 -0.311 1.00 0.00 C ATOM 430 O ALA A 35 -27.311 2.090 -0.173 1.00 0.00 O ATOM 431 CB ALA A 35 -24.958 -0.330 -0.093 1.00 0.00 C ATOM 432 OXT ALA A 35 -27.947 0.014 0.133 1.00 0.00 O ATOM 0 H ALA A 35 -24.903 2.214 -1.034 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.213 -0.327 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.473 -1.169 0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.093 -0.698 -0.645 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -24.628 0.368 0.676 1.00 0.00 H new TER 438 ALA A 35