USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.312 K(o=0.31,f=-2!) USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 1.23 (180deg=-1.29) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0392 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc=-0.00859 (180deg=-0.468) USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= 1.25 (180deg=1.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.386 -26.633 10.453 1.00 0.00 N ATOM 2 CA GLY A 1 -4.922 -27.487 9.333 1.00 0.00 C ATOM 3 C GLY A 1 -3.795 -26.835 8.563 1.00 0.00 C ATOM 4 O GLY A 1 -2.687 -27.370 8.507 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.159 -27.112 10.958 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.597 -26.462 11.109 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.728 -25.725 10.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.588 -28.449 9.723 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.755 -27.688 8.659 1.00 0.00 H new ATOM 10 N SER A 2 -4.089 -25.677 7.971 1.00 0.00 N ATOM 11 CA SER A 2 -3.096 -24.892 7.239 1.00 0.00 C ATOM 12 C SER A 2 -2.508 -25.697 6.071 1.00 0.00 C ATOM 13 O SER A 2 -3.258 -26.348 5.333 1.00 0.00 O ATOM 14 CB SER A 2 -2.001 -24.412 8.199 1.00 0.00 C ATOM 15 OG SER A 2 -2.568 -23.870 9.386 1.00 0.00 O ATOM 0 H SER A 2 -5.019 -25.258 7.985 1.00 0.00 H new ATOM 0 HA SER A 2 -3.585 -24.017 6.811 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.344 -25.244 8.452 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.386 -23.658 7.708 1.00 0.00 H new ATOM 0 HG SER A 2 -1.851 -23.572 9.984 1.00 0.00 H new ATOM 21 N MET A 3 -1.180 -25.647 5.902 1.00 0.00 N ATOM 22 CA MET A 3 -0.494 -26.351 4.816 1.00 0.00 C ATOM 23 C MET A 3 -0.975 -25.853 3.457 1.00 0.00 C ATOM 24 O MET A 3 -1.136 -26.629 2.511 1.00 0.00 O ATOM 25 CB MET A 3 -0.691 -27.867 4.936 1.00 0.00 C ATOM 26 CG MET A 3 0.608 -28.657 4.897 1.00 0.00 C ATOM 27 SD MET A 3 1.994 -27.766 5.631 1.00 0.00 S ATOM 28 CE MET A 3 1.896 -28.318 7.332 1.00 0.00 C ATOM 0 H MET A 3 -0.556 -25.120 6.512 1.00 0.00 H new ATOM 0 HA MET A 3 0.572 -26.139 4.899 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.210 -28.084 5.869 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.337 -28.206 4.126 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.469 -29.601 5.424 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.847 -28.902 3.862 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.692 -27.851 7.912 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.929 -28.038 7.750 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.007 -29.402 7.370 1.00 0.00 H new ATOM 38 N ASN A 4 -1.202 -24.550 3.374 1.00 0.00 N ATOM 39 CA ASN A 4 -1.664 -23.922 2.145 1.00 0.00 C ATOM 40 C ASN A 4 -0.606 -22.971 1.601 1.00 0.00 C ATOM 41 O ASN A 4 0.140 -22.356 2.362 1.00 0.00 O ATOM 42 CB ASN A 4 -2.985 -23.162 2.364 1.00 0.00 C ATOM 43 CG ASN A 4 -3.303 -22.894 3.826 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.457 -22.440 4.593 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.537 -23.171 4.219 1.00 0.00 N ATOM 0 H ASN A 4 -1.072 -23.902 4.151 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.842 -24.715 1.418 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.939 -22.212 1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.801 -23.735 1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.812 -23.008 5.188 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.212 -23.547 3.553 1.00 0.00 H new ATOM 52 N ALA A 5 -0.543 -22.865 0.279 1.00 0.00 N ATOM 53 CA ALA A 5 0.443 -22.021 -0.392 1.00 0.00 C ATOM 54 C ALA A 5 0.367 -20.550 0.049 1.00 0.00 C ATOM 55 O ALA A 5 1.396 -19.963 0.381 1.00 0.00 O ATOM 56 CB ALA A 5 0.301 -22.142 -1.903 1.00 0.00 C ATOM 0 H ALA A 5 -1.170 -23.358 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 5 1.428 -22.382 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.042 -21.508 -2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.458 -23.179 -2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.699 -21.826 -2.201 1.00 0.00 H new ATOM 62 N PRO A 6 -0.836 -19.916 0.044 1.00 0.00 N ATOM 63 CA PRO A 6 -1.003 -18.522 0.493 1.00 0.00 C ATOM 64 C PRO A 6 -0.323 -18.212 1.828 1.00 0.00 C ATOM 65 O PRO A 6 0.188 -17.108 2.030 1.00 0.00 O ATOM 66 CB PRO A 6 -2.513 -18.388 0.634 1.00 0.00 C ATOM 67 CG PRO A 6 -3.057 -19.300 -0.401 1.00 0.00 C ATOM 68 CD PRO A 6 -2.119 -20.475 -0.442 1.00 0.00 C ATOM 0 HA PRO A 6 -0.542 -17.826 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.847 -18.673 1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.839 -17.361 0.471 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.070 -19.616 -0.151 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.108 -18.805 -1.371 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.468 -21.289 0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.024 -20.877 -1.451 1.00 0.00 H new ATOM 76 N ALA A 7 -0.314 -19.188 2.726 1.00 0.00 N ATOM 77 CA ALA A 7 0.283 -19.013 4.048 1.00 0.00 C ATOM 78 C ALA A 7 1.793 -18.841 3.955 1.00 0.00 C ATOM 79 O ALA A 7 2.394 -18.071 4.702 1.00 0.00 O ATOM 80 CB ALA A 7 -0.063 -20.189 4.950 1.00 0.00 C ATOM 0 H ALA A 7 -0.714 -20.112 2.565 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.132 -18.104 4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.390 -20.041 5.930 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.145 -20.259 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.318 -21.110 4.509 1.00 0.00 H new ATOM 86 N ARG A 8 2.391 -19.544 3.016 1.00 0.00 N ATOM 87 CA ARG A 8 3.834 -19.471 2.800 1.00 0.00 C ATOM 88 C ARG A 8 4.182 -18.221 2.007 1.00 0.00 C ATOM 89 O ARG A 8 5.313 -17.742 2.039 1.00 0.00 O ATOM 90 CB ARG A 8 4.334 -20.710 2.057 1.00 0.00 C ATOM 91 CG ARG A 8 4.279 -21.982 2.884 1.00 0.00 C ATOM 92 CD ARG A 8 4.962 -23.133 2.165 1.00 0.00 C ATOM 93 NE ARG A 8 4.270 -23.507 0.930 1.00 0.00 N ATOM 94 CZ ARG A 8 4.716 -23.226 -0.297 1.00 0.00 C ATOM 95 NH1 ARG A 8 5.874 -22.596 -0.463 1.00 0.00 N ATOM 96 NH2 ARG A 8 4.013 -23.592 -1.360 1.00 0.00 N ATOM 0 H ARG A 8 1.903 -20.178 2.383 1.00 0.00 H new ATOM 0 HA ARG A 8 4.323 -19.428 3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.737 -20.847 1.155 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.362 -20.540 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.761 -21.814 3.847 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.240 -22.242 3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.990 -22.854 1.933 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.008 -23.997 2.829 1.00 0.00 H new ATOM 0 HE ARG A 8 3.390 -24.015 1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.428 -22.324 0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.209 -22.384 -1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.130 -24.089 -1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.355 -23.377 -2.296 1.00 0.00 H new ATOM 110 N ALA A 9 3.193 -17.698 1.300 1.00 0.00 N ATOM 111 CA ALA A 9 3.360 -16.488 0.510 1.00 0.00 C ATOM 112 C ALA A 9 2.971 -15.257 1.320 1.00 0.00 C ATOM 113 O ALA A 9 2.696 -14.195 0.760 1.00 0.00 O ATOM 114 CB ALA A 9 2.533 -16.573 -0.765 1.00 0.00 C ATOM 0 H ALA A 9 2.256 -18.098 1.257 1.00 0.00 H new ATOM 0 HA ALA A 9 4.411 -16.396 0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.667 -15.661 -1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.859 -17.430 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.480 -16.688 -0.509 1.00 0.00 H new ATOM 120 N ALA A 10 2.953 -15.413 2.644 1.00 0.00 N ATOM 121 CA ALA A 10 2.550 -14.348 3.563 1.00 0.00 C ATOM 122 C ALA A 10 3.352 -13.063 3.346 1.00 0.00 C ATOM 123 O ALA A 10 2.881 -11.971 3.668 1.00 0.00 O ATOM 124 CB ALA A 10 2.693 -14.820 5.000 1.00 0.00 C ATOM 0 H ALA A 10 3.217 -16.281 3.110 1.00 0.00 H new ATOM 0 HA ALA A 10 1.505 -14.116 3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.391 -14.021 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.059 -15.692 5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.732 -15.086 5.194 1.00 0.00 H new ATOM 130 N ALA A 11 4.560 -13.194 2.806 1.00 0.00 N ATOM 131 CA ALA A 11 5.378 -12.034 2.472 1.00 0.00 C ATOM 132 C ALA A 11 4.644 -11.134 1.482 1.00 0.00 C ATOM 133 O ALA A 11 4.669 -9.910 1.596 1.00 0.00 O ATOM 134 CB ALA A 11 6.711 -12.477 1.893 1.00 0.00 C ATOM 0 H ALA A 11 4.994 -14.092 2.591 1.00 0.00 H new ATOM 0 HA ALA A 11 5.565 -11.467 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.311 -11.600 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.241 -13.087 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.539 -13.062 0.990 1.00 0.00 H new ATOM 140 N LYS A 12 3.978 -11.755 0.522 1.00 0.00 N ATOM 141 CA LYS A 12 3.223 -11.026 -0.481 1.00 0.00 C ATOM 142 C LYS A 12 1.874 -10.602 0.083 1.00 0.00 C ATOM 143 O LYS A 12 1.435 -9.472 -0.116 1.00 0.00 O ATOM 144 CB LYS A 12 3.020 -11.893 -1.725 1.00 0.00 C ATOM 145 CG LYS A 12 2.972 -11.099 -3.019 1.00 0.00 C ATOM 146 CD LYS A 12 1.564 -11.035 -3.586 1.00 0.00 C ATOM 147 CE LYS A 12 1.419 -9.905 -4.591 1.00 0.00 C ATOM 148 NZ LYS A 12 0.002 -9.485 -4.759 1.00 0.00 N ATOM 0 H LYS A 12 3.946 -12.769 0.417 1.00 0.00 H new ATOM 0 HA LYS A 12 3.785 -10.135 -0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.828 -12.622 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.092 -12.455 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.339 -10.088 -2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.639 -11.555 -3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.320 -11.983 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.850 -10.895 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.013 -9.052 -4.265 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.819 -10.223 -5.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.269 -9.569 -5.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.612 -10.095 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.106 -8.497 -4.453 1.00 0.00 H new ATOM 162 N THR A 13 1.231 -11.515 0.807 1.00 0.00 N ATOM 163 CA THR A 13 -0.083 -11.264 1.394 1.00 0.00 C ATOM 164 C THR A 13 -0.063 -10.088 2.375 1.00 0.00 C ATOM 165 O THR A 13 -1.097 -9.477 2.646 1.00 0.00 O ATOM 166 CB THR A 13 -0.612 -12.526 2.101 1.00 0.00 C ATOM 167 OG1 THR A 13 -0.111 -13.693 1.428 1.00 0.00 O ATOM 168 CG2 THR A 13 -2.134 -12.546 2.105 1.00 0.00 C ATOM 0 H THR A 13 1.603 -12.444 1.003 1.00 0.00 H new ATOM 0 HA THR A 13 -0.752 -11.002 0.574 1.00 0.00 H new ATOM 0 HB THR A 13 -0.268 -12.520 3.135 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.445 -14.498 1.877 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.485 -13.446 2.609 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.508 -11.667 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.501 -12.539 1.079 1.00 0.00 H new ATOM 176 N ALA A 14 1.115 -9.765 2.899 1.00 0.00 N ATOM 177 CA ALA A 14 1.269 -8.612 3.779 1.00 0.00 C ATOM 178 C ALA A 14 1.018 -7.317 3.013 1.00 0.00 C ATOM 179 O ALA A 14 0.149 -6.525 3.377 1.00 0.00 O ATOM 180 CB ALA A 14 2.656 -8.596 4.404 1.00 0.00 C ATOM 0 H ALA A 14 1.976 -10.285 2.730 1.00 0.00 H new ATOM 0 HA ALA A 14 0.531 -8.691 4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.751 -7.728 5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.803 -9.506 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.409 -8.542 3.618 1.00 0.00 H new ATOM 186 N ALA A 15 1.786 -7.108 1.951 1.00 0.00 N ATOM 187 CA ALA A 15 1.618 -5.940 1.096 1.00 0.00 C ATOM 188 C ALA A 15 0.289 -6.005 0.351 1.00 0.00 C ATOM 189 O ALA A 15 -0.298 -4.978 0.009 1.00 0.00 O ATOM 190 CB ALA A 15 2.773 -5.831 0.116 1.00 0.00 C ATOM 0 H ALA A 15 2.535 -7.736 1.660 1.00 0.00 H new ATOM 0 HA ALA A 15 1.613 -5.051 1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.633 -4.954 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.709 -5.736 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.807 -6.725 -0.507 1.00 0.00 H new ATOM 196 N ASP A 16 -0.180 -7.226 0.118 1.00 0.00 N ATOM 197 CA ASP A 16 -1.449 -7.456 -0.566 1.00 0.00 C ATOM 198 C ASP A 16 -2.614 -6.965 0.281 1.00 0.00 C ATOM 199 O ASP A 16 -3.582 -6.403 -0.237 1.00 0.00 O ATOM 200 CB ASP A 16 -1.630 -8.943 -0.871 1.00 0.00 C ATOM 201 CG ASP A 16 -2.061 -9.193 -2.298 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.779 -8.347 -2.871 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.678 -10.237 -2.865 1.00 0.00 O ATOM 0 H ASP A 16 0.304 -8.080 0.396 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.432 -6.898 -1.502 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.693 -9.466 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.372 -9.362 -0.192 1.00 0.00 H new ATOM 208 N ALA A 17 -2.512 -7.172 1.591 1.00 0.00 N ATOM 209 CA ALA A 17 -3.535 -6.713 2.517 1.00 0.00 C ATOM 210 C ALA A 17 -3.595 -5.196 2.523 1.00 0.00 C ATOM 211 O ALA A 17 -4.667 -4.608 2.643 1.00 0.00 O ATOM 212 CB ALA A 17 -3.270 -7.242 3.916 1.00 0.00 C ATOM 0 H ALA A 17 -1.730 -7.655 2.032 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.499 -7.099 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.047 -6.887 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.274 -8.332 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.299 -6.888 4.261 1.00 0.00 H new ATOM 218 N LEU A 18 -2.435 -4.572 2.373 1.00 0.00 N ATOM 219 CA LEU A 18 -2.351 -3.121 2.311 1.00 0.00 C ATOM 220 C LEU A 18 -2.994 -2.617 1.028 1.00 0.00 C ATOM 221 O LEU A 18 -3.744 -1.643 1.039 1.00 0.00 O ATOM 222 CB LEU A 18 -0.894 -2.662 2.371 1.00 0.00 C ATOM 223 CG LEU A 18 -0.181 -2.900 3.703 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.048 -2.013 3.798 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.118 -2.636 4.874 1.00 0.00 C ATOM 0 H LEU A 18 -1.538 -5.050 2.292 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.883 -2.709 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.338 -3.173 1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.858 -1.596 2.145 1.00 0.00 H new ATOM 0 HG LEU A 18 0.130 -3.944 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.550 -2.188 4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.729 -2.246 2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.748 -0.967 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.589 -2.812 5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.461 -1.602 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.976 -3.305 4.811 1.00 0.00 H new ATOM 237 N ALA A 19 -2.689 -3.289 -0.076 1.00 0.00 N ATOM 238 CA ALA A 19 -3.282 -2.957 -1.363 1.00 0.00 C ATOM 239 C ALA A 19 -4.802 -3.048 -1.296 1.00 0.00 C ATOM 240 O ALA A 19 -5.506 -2.160 -1.773 1.00 0.00 O ATOM 241 CB ALA A 19 -2.739 -3.877 -2.448 1.00 0.00 C ATOM 0 H ALA A 19 -2.032 -4.069 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.014 -1.930 -1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.191 -3.617 -3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.657 -3.762 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.979 -4.911 -2.202 1.00 0.00 H new ATOM 247 N ALA A 20 -5.297 -4.120 -0.690 1.00 0.00 N ATOM 248 CA ALA A 20 -6.729 -4.309 -0.509 1.00 0.00 C ATOM 249 C ALA A 20 -7.307 -3.244 0.419 1.00 0.00 C ATOM 250 O ALA A 20 -8.359 -2.676 0.141 1.00 0.00 O ATOM 251 CB ALA A 20 -7.016 -5.701 0.034 1.00 0.00 C ATOM 0 H ALA A 20 -4.723 -4.875 -0.314 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.211 -4.208 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.091 -5.826 0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.645 -6.449 -0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.517 -5.827 0.995 1.00 0.00 H new ATOM 257 N ALA A 21 -6.599 -2.966 1.507 1.00 0.00 N ATOM 258 CA ALA A 21 -7.036 -1.974 2.485 1.00 0.00 C ATOM 259 C ALA A 21 -7.120 -0.583 1.864 1.00 0.00 C ATOM 260 O ALA A 21 -8.101 0.136 2.059 1.00 0.00 O ATOM 261 CB ALA A 21 -6.093 -1.960 3.678 1.00 0.00 C ATOM 0 H ALA A 21 -5.713 -3.417 1.736 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.034 -2.253 2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.430 -1.216 4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.086 -2.944 4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.086 -1.710 3.343 1.00 0.00 H new ATOM 267 N LYS A 22 -6.104 -0.215 1.093 1.00 0.00 N ATOM 268 CA LYS A 22 -6.055 1.103 0.491 1.00 0.00 C ATOM 269 C LYS A 22 -7.037 1.198 -0.668 1.00 0.00 C ATOM 270 O LYS A 22 -7.608 2.258 -0.925 1.00 0.00 O ATOM 271 CB LYS A 22 -4.637 1.419 0.023 1.00 0.00 C ATOM 272 CG LYS A 22 -3.862 2.275 1.005 1.00 0.00 C ATOM 273 CD LYS A 22 -3.231 1.433 2.105 1.00 0.00 C ATOM 274 CE LYS A 22 -1.885 1.989 2.541 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.909 3.469 2.692 1.00 0.00 N ATOM 0 H LYS A 22 -5.307 -0.812 0.873 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.343 1.839 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.098 0.485 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.684 1.931 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.084 2.824 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.528 3.015 1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.903 1.393 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.104 0.410 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.596 1.534 3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.126 1.713 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.148 3.765 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.769 3.915 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.827 3.763 3.082 1.00 0.00 H new ATOM 289 N LYS A 23 -7.220 0.088 -1.372 1.00 0.00 N ATOM 290 CA LYS A 23 -8.230 0.011 -2.415 1.00 0.00 C ATOM 291 C LYS A 23 -9.613 0.152 -1.806 1.00 0.00 C ATOM 292 O LYS A 23 -10.446 0.896 -2.305 1.00 0.00 O ATOM 293 CB LYS A 23 -8.137 -1.316 -3.167 1.00 0.00 C ATOM 294 CG LYS A 23 -8.923 -1.335 -4.469 1.00 0.00 C ATOM 295 CD LYS A 23 -9.968 -2.439 -4.478 1.00 0.00 C ATOM 296 CE LYS A 23 -11.338 -1.912 -4.082 1.00 0.00 C ATOM 297 NZ LYS A 23 -12.049 -1.276 -5.224 1.00 0.00 N ATOM 0 H LYS A 23 -6.683 -0.769 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.055 0.824 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.090 -1.530 -3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.500 -2.116 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.411 -0.371 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.238 -1.475 -5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.021 -2.883 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.669 -3.230 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.941 -2.732 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.227 -1.186 -3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.070 -1.255 -5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.701 -0.304 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.874 -1.824 -6.091 1.00 0.00 H new ATOM 311 N THR A 24 -9.839 -0.573 -0.719 1.00 0.00 N ATOM 312 CA THR A 24 -11.098 -0.530 -0.002 1.00 0.00 C ATOM 313 C THR A 24 -11.384 0.885 0.517 1.00 0.00 C ATOM 314 O THR A 24 -12.535 1.317 0.547 1.00 0.00 O ATOM 315 CB THR A 24 -11.101 -1.567 1.152 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.956 -2.667 0.812 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.551 -0.965 2.475 1.00 0.00 C ATOM 0 H THR A 24 -9.151 -1.207 -0.312 1.00 0.00 H new ATOM 0 HA THR A 24 -11.898 -0.794 -0.693 1.00 0.00 H new ATOM 0 HB THR A 24 -10.074 -1.910 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.954 -3.321 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.535 -1.733 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.877 -0.155 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.564 -0.575 2.372 1.00 0.00 H new ATOM 325 N ALA A 25 -10.332 1.598 0.912 1.00 0.00 N ATOM 326 CA ALA A 25 -10.466 2.989 1.329 1.00 0.00 C ATOM 327 C ALA A 25 -11.024 3.845 0.191 1.00 0.00 C ATOM 328 O ALA A 25 -12.019 4.549 0.360 1.00 0.00 O ATOM 329 CB ALA A 25 -9.124 3.530 1.795 1.00 0.00 C ATOM 0 H ALA A 25 -9.380 1.235 0.952 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.168 3.033 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.238 4.569 2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.766 2.938 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.404 3.471 0.978 1.00 0.00 H new ATOM 335 N ALA A 26 -10.384 3.763 -0.967 1.00 0.00 N ATOM 336 CA ALA A 26 -10.835 4.494 -2.147 1.00 0.00 C ATOM 337 C ALA A 26 -12.199 3.985 -2.601 1.00 0.00 C ATOM 338 O ALA A 26 -13.050 4.755 -3.031 1.00 0.00 O ATOM 339 CB ALA A 26 -9.818 4.367 -3.270 1.00 0.00 C ATOM 0 H ALA A 26 -9.549 3.197 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.931 5.548 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.169 4.918 -4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.862 4.776 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.693 3.316 -3.530 1.00 0.00 H new ATOM 345 N ASP A 27 -12.385 2.681 -2.489 1.00 0.00 N ATOM 346 CA ASP A 27 -13.648 2.024 -2.823 1.00 0.00 C ATOM 347 C ASP A 27 -14.788 2.590 -1.992 1.00 0.00 C ATOM 348 O ASP A 27 -15.828 2.974 -2.523 1.00 0.00 O ATOM 349 CB ASP A 27 -13.527 0.526 -2.555 1.00 0.00 C ATOM 350 CG ASP A 27 -14.664 -0.284 -3.137 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.590 -0.654 -4.327 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.622 -0.584 -2.395 1.00 0.00 O ATOM 0 H ASP A 27 -11.662 2.040 -2.162 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.862 2.201 -3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.585 0.166 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.486 0.359 -1.479 1.00 0.00 H new ATOM 357 N ALA A 28 -14.577 2.642 -0.684 1.00 0.00 N ATOM 358 CA ALA A 28 -15.577 3.157 0.243 1.00 0.00 C ATOM 359 C ALA A 28 -15.852 4.635 -0.014 1.00 0.00 C ATOM 360 O ALA A 28 -16.955 5.120 0.228 1.00 0.00 O ATOM 361 CB ALA A 28 -15.124 2.939 1.679 1.00 0.00 C ATOM 0 H ALA A 28 -13.714 2.331 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.506 2.611 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.879 3.328 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.986 1.873 1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.181 3.460 1.846 1.00 0.00 H new ATOM 367 N ALA A 29 -14.839 5.347 -0.498 1.00 0.00 N ATOM 368 CA ALA A 29 -14.990 6.751 -0.856 1.00 0.00 C ATOM 369 C ALA A 29 -15.700 6.887 -2.200 1.00 0.00 C ATOM 370 O ALA A 29 -16.420 7.856 -2.446 1.00 0.00 O ATOM 371 CB ALA A 29 -13.632 7.439 -0.898 1.00 0.00 C ATOM 0 H ALA A 29 -13.903 4.972 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.599 7.237 -0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.763 8.487 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.160 7.372 0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.999 6.951 -1.639 1.00 0.00 H new ATOM 377 N ALA A 30 -15.495 5.902 -3.064 1.00 0.00 N ATOM 378 CA ALA A 30 -16.113 5.881 -4.382 1.00 0.00 C ATOM 379 C ALA A 30 -17.603 5.581 -4.276 1.00 0.00 C ATOM 380 O ALA A 30 -18.413 6.128 -5.021 1.00 0.00 O ATOM 381 CB ALA A 30 -15.426 4.856 -5.273 1.00 0.00 C ATOM 0 H ALA A 30 -14.898 5.098 -2.872 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.995 6.867 -4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.899 4.852 -6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.372 5.114 -5.379 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.514 3.867 -4.824 1.00 0.00 H new ATOM 387 N ALA A 31 -17.959 4.718 -3.333 1.00 0.00 N ATOM 388 CA ALA A 31 -19.355 4.359 -3.116 1.00 0.00 C ATOM 389 C ALA A 31 -20.024 5.319 -2.137 1.00 0.00 C ATOM 390 O ALA A 31 -21.171 5.123 -1.736 1.00 0.00 O ATOM 391 CB ALA A 31 -19.464 2.927 -2.616 1.00 0.00 C ATOM 0 H ALA A 31 -17.301 4.254 -2.707 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.875 4.436 -4.071 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.513 2.675 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.035 2.250 -3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.922 2.828 -1.675 1.00 0.00 H new ATOM 397 N ALA A 32 -19.301 6.364 -1.765 1.00 0.00 N ATOM 398 CA ALA A 32 -19.820 7.362 -0.841 1.00 0.00 C ATOM 399 C ALA A 32 -20.379 8.558 -1.599 1.00 0.00 C ATOM 400 O ALA A 32 -19.834 9.662 -1.538 1.00 0.00 O ATOM 401 CB ALA A 32 -18.739 7.805 0.132 1.00 0.00 C ATOM 0 H ALA A 32 -18.351 6.544 -2.089 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.631 6.909 -0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.147 8.551 0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.388 6.945 0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.906 8.237 -0.422 1.00 0.00 H new ATOM 407 N ALA A 33 -21.461 8.323 -2.327 1.00 0.00 N ATOM 408 CA ALA A 33 -22.121 9.370 -3.091 1.00 0.00 C ATOM 409 C ALA A 33 -22.929 10.273 -2.170 1.00 0.00 C ATOM 410 O ALA A 33 -22.994 11.489 -2.363 1.00 0.00 O ATOM 411 CB ALA A 33 -23.018 8.755 -4.157 1.00 0.00 C ATOM 0 H ALA A 33 -21.903 7.407 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.360 9.976 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.507 9.548 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -22.416 8.146 -4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -23.774 8.130 -3.681 1.00 0.00 H new ATOM 417 N ALA A 34 -23.540 9.662 -1.169 1.00 0.00 N ATOM 418 CA ALA A 34 -24.321 10.386 -0.184 1.00 0.00 C ATOM 419 C ALA A 34 -24.210 9.710 1.178 1.00 0.00 C ATOM 420 O ALA A 34 -25.168 9.106 1.669 1.00 0.00 O ATOM 421 CB ALA A 34 -25.775 10.475 -0.627 1.00 0.00 C ATOM 0 H ALA A 34 -23.508 8.654 -1.018 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.927 11.399 -0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.350 11.021 0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.833 10.997 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -26.184 9.471 -0.738 1.00 0.00 H new ATOM 427 N ALA A 35 -23.033 9.807 1.779 1.00 0.00 N ATOM 428 CA ALA A 35 -22.775 9.179 3.065 1.00 0.00 C ATOM 429 C ALA A 35 -23.294 10.050 4.202 1.00 0.00 C ATOM 430 O ALA A 35 -23.182 9.635 5.372 1.00 0.00 O ATOM 431 CB ALA A 35 -21.287 8.916 3.234 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.821 11.145 3.921 1.00 0.00 O ATOM 0 H ALA A 35 -22.238 10.317 1.394 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.303 8.226 3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.108 8.446 4.201 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -20.942 8.255 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.743 9.859 3.183 1.00 0.00 H new TER 438 ALA A 35