USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 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+ -124:sc= 0.109 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.132 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.09! C(o=-2.1!,f=-6.3!) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= 1.16 (180deg=-0.176) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.119 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.615 -8.574 2.011 1.00 0.00 N ATOM 2 CA GLY A 1 23.916 -8.183 3.258 1.00 0.00 C ATOM 3 C GLY A 1 22.560 -8.846 3.377 1.00 0.00 C ATOM 4 O GLY A 1 22.149 -9.582 2.477 1.00 0.00 O ATOM 0 H1 GLY A 1 25.545 -8.976 2.246 1.00 0.00 H new ATOM 0 H2 GLY A 1 24.049 -9.284 1.504 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.743 -7.737 1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.529 -8.453 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.794 -7.100 3.281 1.00 0.00 H new ATOM 10 N SER A 2 21.869 -8.599 4.481 1.00 0.00 N ATOM 11 CA SER A 2 20.536 -9.145 4.698 1.00 0.00 C ATOM 12 C SER A 2 19.534 -8.519 3.734 1.00 0.00 C ATOM 13 O SER A 2 18.946 -7.473 4.018 1.00 0.00 O ATOM 14 CB SER A 2 20.111 -8.904 6.146 1.00 0.00 C ATOM 15 OG SER A 2 21.208 -8.442 6.918 1.00 0.00 O ATOM 0 H SER A 2 22.213 -8.019 5.246 1.00 0.00 H new ATOM 0 HA SER A 2 20.559 -10.218 4.509 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.304 -8.172 6.177 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.721 -9.827 6.575 1.00 0.00 H new ATOM 0 HG SER A 2 20.918 -8.291 7.842 1.00 0.00 H new ATOM 21 N MET A 3 19.351 -9.161 2.591 1.00 0.00 N ATOM 22 CA MET A 3 18.474 -8.646 1.551 1.00 0.00 C ATOM 23 C MET A 3 18.060 -9.764 0.603 1.00 0.00 C ATOM 24 O MET A 3 18.004 -9.580 -0.615 1.00 0.00 O ATOM 25 CB MET A 3 19.175 -7.531 0.769 1.00 0.00 C ATOM 26 CG MET A 3 18.345 -6.263 0.639 1.00 0.00 C ATOM 27 SD MET A 3 19.350 -4.766 0.673 1.00 0.00 S ATOM 28 CE MET A 3 19.571 -4.550 2.440 1.00 0.00 C ATOM 0 H MET A 3 19.802 -10.046 2.359 1.00 0.00 H new ATOM 0 HA MET A 3 17.581 -8.238 2.024 1.00 0.00 H new ATOM 0 HB2 MET A 3 20.117 -7.290 1.262 1.00 0.00 H new ATOM 0 HB3 MET A 3 19.422 -7.897 -0.227 1.00 0.00 H new ATOM 0 HG2 MET A 3 17.782 -6.296 -0.294 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.617 -6.225 1.450 1.00 0.00 H new ATOM 0 HE1 MET A 3 20.175 -3.661 2.625 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.598 -4.433 2.917 1.00 0.00 H new ATOM 0 HE3 MET A 3 20.075 -5.424 2.853 1.00 0.00 H new ATOM 38 N ASN A 4 17.778 -10.924 1.170 1.00 0.00 N ATOM 39 CA ASN A 4 17.387 -12.088 0.384 1.00 0.00 C ATOM 40 C ASN A 4 15.937 -11.976 -0.077 1.00 0.00 C ATOM 41 O ASN A 4 15.088 -11.421 0.626 1.00 0.00 O ATOM 42 CB ASN A 4 17.582 -13.373 1.192 1.00 0.00 C ATOM 43 CG ASN A 4 17.854 -14.580 0.312 1.00 0.00 C ATOM 44 OD1 ASN A 4 17.805 -14.496 -0.913 1.00 0.00 O ATOM 45 ND2 ASN A 4 18.141 -15.715 0.932 1.00 0.00 N ATOM 0 H ASN A 4 17.812 -11.088 2.176 1.00 0.00 H new ATOM 0 HA ASN A 4 18.027 -12.125 -0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.412 -13.239 1.886 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.692 -13.559 1.792 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.331 -16.558 0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.172 -15.746 1.951 1.00 0.00 H new ATOM 52 N ALA A 5 15.668 -12.517 -1.256 1.00 0.00 N ATOM 53 CA ALA A 5 14.341 -12.444 -1.859 1.00 0.00 C ATOM 54 C ALA A 5 13.263 -13.133 -1.007 1.00 0.00 C ATOM 55 O ALA A 5 12.211 -12.542 -0.775 1.00 0.00 O ATOM 56 CB ALA A 5 14.363 -13.018 -3.268 1.00 0.00 C ATOM 0 H ALA A 5 16.356 -13.016 -1.820 1.00 0.00 H new ATOM 0 HA ALA A 5 14.073 -11.389 -1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.365 -12.955 -3.702 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.062 -12.450 -3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.678 -14.061 -3.231 1.00 0.00 H new ATOM 62 N PRO A 6 13.485 -14.391 -0.535 1.00 0.00 N ATOM 63 CA PRO A 6 12.523 -15.093 0.331 1.00 0.00 C ATOM 64 C PRO A 6 12.049 -14.250 1.514 1.00 0.00 C ATOM 65 O PRO A 6 10.874 -14.287 1.880 1.00 0.00 O ATOM 66 CB PRO A 6 13.316 -16.299 0.828 1.00 0.00 C ATOM 67 CG PRO A 6 14.276 -16.584 -0.265 1.00 0.00 C ATOM 68 CD PRO A 6 14.654 -15.247 -0.834 1.00 0.00 C ATOM 0 HA PRO A 6 11.611 -15.345 -0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.832 -16.078 1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 6 12.665 -17.152 1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.153 -17.111 0.112 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.825 -17.220 -1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.562 -14.859 -0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.841 -15.307 -1.906 1.00 0.00 H new ATOM 76 N ALA A 7 12.963 -13.481 2.095 1.00 0.00 N ATOM 77 CA ALA A 7 12.636 -12.620 3.228 1.00 0.00 C ATOM 78 C ALA A 7 11.617 -11.561 2.837 1.00 0.00 C ATOM 79 O ALA A 7 10.787 -11.142 3.645 1.00 0.00 O ATOM 80 CB ALA A 7 13.895 -11.967 3.782 1.00 0.00 C ATOM 0 H ALA A 7 13.938 -13.436 1.800 1.00 0.00 H new ATOM 0 HA ALA A 7 12.193 -13.242 4.006 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.633 -11.329 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 7 14.590 -12.739 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.365 -11.365 3.004 1.00 0.00 H new ATOM 86 N ARG A 8 11.677 -11.145 1.590 1.00 0.00 N ATOM 87 CA ARG A 8 10.751 -10.149 1.066 1.00 0.00 C ATOM 88 C ARG A 8 9.471 -10.827 0.584 1.00 0.00 C ATOM 89 O ARG A 8 8.378 -10.284 0.721 1.00 0.00 O ATOM 90 CB ARG A 8 11.392 -9.364 -0.079 1.00 0.00 C ATOM 91 CG ARG A 8 12.827 -8.947 0.194 1.00 0.00 C ATOM 92 CD ARG A 8 12.891 -7.672 1.020 1.00 0.00 C ATOM 93 NE ARG A 8 13.928 -6.763 0.538 1.00 0.00 N ATOM 94 CZ ARG A 8 14.223 -5.594 1.103 1.00 0.00 C ATOM 95 NH1 ARG A 8 13.572 -5.195 2.189 1.00 0.00 N ATOM 96 NH2 ARG A 8 15.163 -4.820 0.578 1.00 0.00 N ATOM 0 H ARG A 8 12.361 -11.481 0.912 1.00 0.00 H new ATOM 0 HA ARG A 8 10.506 -9.451 1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.365 -9.971 -0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.795 -8.473 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.346 -9.748 0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.349 -8.796 -0.751 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.924 -7.170 0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.085 -7.924 2.063 1.00 0.00 H new ATOM 0 HE ARG A 8 14.461 -7.042 -0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.844 -5.784 2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.800 -4.299 2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.661 -5.120 -0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.388 -3.925 1.012 1.00 0.00 H new ATOM 110 N ALA A 9 9.624 -12.028 0.035 1.00 0.00 N ATOM 111 CA ALA A 9 8.490 -12.810 -0.450 1.00 0.00 C ATOM 112 C ALA A 9 7.556 -13.195 0.692 1.00 0.00 C ATOM 113 O ALA A 9 6.354 -13.383 0.490 1.00 0.00 O ATOM 114 CB ALA A 9 8.978 -14.053 -1.179 1.00 0.00 C ATOM 0 H ALA A 9 10.528 -12.484 -0.086 1.00 0.00 H new ATOM 0 HA ALA A 9 7.928 -12.190 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.122 -14.626 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.595 -13.758 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.567 -14.667 -0.498 1.00 0.00 H new ATOM 120 N ALA A 10 8.111 -13.314 1.889 1.00 0.00 N ATOM 121 CA ALA A 10 7.315 -13.585 3.079 1.00 0.00 C ATOM 122 C ALA A 10 6.380 -12.418 3.379 1.00 0.00 C ATOM 123 O ALA A 10 5.270 -12.609 3.869 1.00 0.00 O ATOM 124 CB ALA A 10 8.226 -13.859 4.266 1.00 0.00 C ATOM 0 H ALA A 10 9.112 -13.227 2.063 1.00 0.00 H new ATOM 0 HA ALA A 10 6.705 -14.469 2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.621 -14.060 5.150 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.853 -14.724 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.857 -12.989 4.449 1.00 0.00 H new ATOM 130 N ALA A 11 6.822 -11.211 3.039 1.00 0.00 N ATOM 131 CA ALA A 11 6.054 -10.005 3.315 1.00 0.00 C ATOM 132 C ALA A 11 5.113 -9.676 2.158 1.00 0.00 C ATOM 133 O ALA A 11 4.519 -8.597 2.111 1.00 0.00 O ATOM 134 CB ALA A 11 6.989 -8.838 3.590 1.00 0.00 C ATOM 0 H ALA A 11 7.712 -11.044 2.570 1.00 0.00 H new ATOM 0 HA ALA A 11 5.445 -10.184 4.201 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.403 -7.942 3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.614 -9.068 4.453 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.622 -8.666 2.719 1.00 0.00 H new ATOM 140 N LYS A 12 4.990 -10.609 1.219 1.00 0.00 N ATOM 141 CA LYS A 12 4.088 -10.446 0.082 1.00 0.00 C ATOM 142 C LYS A 12 2.651 -10.257 0.554 1.00 0.00 C ATOM 143 O LYS A 12 1.898 -9.473 -0.015 1.00 0.00 O ATOM 144 CB LYS A 12 4.172 -11.658 -0.839 1.00 0.00 C ATOM 145 CG LYS A 12 4.131 -11.300 -2.311 1.00 0.00 C ATOM 146 CD LYS A 12 2.984 -12.000 -3.016 1.00 0.00 C ATOM 147 CE LYS A 12 1.958 -11.008 -3.532 1.00 0.00 C ATOM 148 NZ LYS A 12 0.678 -11.670 -3.889 1.00 0.00 N ATOM 0 H LYS A 12 5.505 -11.489 1.223 1.00 0.00 H new ATOM 0 HA LYS A 12 4.395 -9.556 -0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.094 -12.200 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.347 -12.334 -0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.025 -10.221 -2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.074 -11.578 -2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.372 -12.589 -3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.504 -12.697 -2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.774 -10.248 -2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.357 -10.495 -4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.242 -11.173 -4.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.860 -12.660 -4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.033 -11.642 -3.074 1.00 0.00 H new ATOM 162 N THR A 13 2.295 -10.959 1.620 1.00 0.00 N ATOM 163 CA THR A 13 0.949 -10.928 2.164 1.00 0.00 C ATOM 164 C THR A 13 0.651 -9.595 2.841 1.00 0.00 C ATOM 165 O THR A 13 -0.497 -9.155 2.901 1.00 0.00 O ATOM 166 CB THR A 13 0.773 -12.062 3.180 1.00 0.00 C ATOM 167 OG1 THR A 13 1.902 -12.948 3.113 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.505 -12.830 2.904 1.00 0.00 C ATOM 0 H THR A 13 2.934 -11.567 2.132 1.00 0.00 H new ATOM 0 HA THR A 13 0.252 -11.056 1.336 1.00 0.00 H new ATOM 0 HB THR A 13 0.708 -11.632 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.789 -13.672 3.764 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.613 -13.631 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.358 -12.155 2.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.464 -13.257 1.902 1.00 0.00 H new ATOM 176 N ALA A 14 1.696 -8.956 3.346 1.00 0.00 N ATOM 177 CA ALA A 14 1.559 -7.661 3.997 1.00 0.00 C ATOM 178 C ALA A 14 1.108 -6.612 2.991 1.00 0.00 C ATOM 179 O ALA A 14 0.092 -5.948 3.186 1.00 0.00 O ATOM 180 CB ALA A 14 2.870 -7.245 4.648 1.00 0.00 C ATOM 0 H ALA A 14 2.651 -9.314 3.317 1.00 0.00 H new ATOM 0 HA ALA A 14 0.803 -7.745 4.777 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.746 -6.275 5.129 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.157 -7.986 5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.648 -7.176 3.888 1.00 0.00 H new ATOM 186 N ALA A 15 1.855 -6.489 1.900 1.00 0.00 N ATOM 187 CA ALA A 15 1.507 -5.557 0.835 1.00 0.00 C ATOM 188 C ALA A 15 0.228 -6.002 0.129 1.00 0.00 C ATOM 189 O ALA A 15 -0.509 -5.187 -0.422 1.00 0.00 O ATOM 190 CB ALA A 15 2.648 -5.440 -0.165 1.00 0.00 C ATOM 0 H ALA A 15 2.707 -7.024 1.730 1.00 0.00 H new ATOM 0 HA ALA A 15 1.334 -4.578 1.281 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.371 -4.740 -0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.542 -5.078 0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.850 -6.418 -0.603 1.00 0.00 H new ATOM 196 N ASP A 16 -0.030 -7.303 0.170 1.00 0.00 N ATOM 197 CA ASP A 16 -1.218 -7.876 -0.450 1.00 0.00 C ATOM 198 C ASP A 16 -2.474 -7.423 0.280 1.00 0.00 C ATOM 199 O ASP A 16 -3.430 -6.945 -0.333 1.00 0.00 O ATOM 200 CB ASP A 16 -1.135 -9.401 -0.438 1.00 0.00 C ATOM 201 CG ASP A 16 -1.382 -10.001 -1.805 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.892 -9.288 -2.694 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.064 -11.189 -2.001 1.00 0.00 O ATOM 0 H ASP A 16 0.572 -7.986 0.630 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.268 -7.528 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.151 -9.706 -0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.866 -9.797 0.267 1.00 0.00 H new ATOM 208 N ALA A 17 -2.452 -7.561 1.600 1.00 0.00 N ATOM 209 CA ALA A 17 -3.568 -7.140 2.434 1.00 0.00 C ATOM 210 C ALA A 17 -3.747 -5.629 2.361 1.00 0.00 C ATOM 211 O ALA A 17 -4.868 -5.121 2.428 1.00 0.00 O ATOM 212 CB ALA A 17 -3.352 -7.585 3.873 1.00 0.00 C ATOM 0 H ALA A 17 -1.670 -7.963 2.116 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.477 -7.611 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.195 -7.263 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.272 -8.671 3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.434 -7.140 4.258 1.00 0.00 H new ATOM 218 N LEU A 18 -2.636 -4.917 2.210 1.00 0.00 N ATOM 219 CA LEU A 18 -2.667 -3.464 2.102 1.00 0.00 C ATOM 220 C LEU A 18 -3.313 -3.031 0.792 1.00 0.00 C ATOM 221 O LEU A 18 -4.107 -2.093 0.771 1.00 0.00 O ATOM 222 CB LEU A 18 -1.255 -2.894 2.194 1.00 0.00 C ATOM 223 CG LEU A 18 -0.620 -2.954 3.576 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.796 -2.424 3.521 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.447 -2.175 4.588 1.00 0.00 C ATOM 0 H LEU A 18 -1.702 -5.323 2.160 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.263 -3.077 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.616 -3.434 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.278 -1.854 1.867 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.591 -3.995 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.241 -2.471 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.384 -3.029 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.784 -1.390 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.972 -2.233 5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.513 -1.132 4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.449 -2.601 4.644 1.00 0.00 H new ATOM 237 N ALA A 19 -2.970 -3.718 -0.292 1.00 0.00 N ATOM 238 CA ALA A 19 -3.529 -3.422 -1.605 1.00 0.00 C ATOM 239 C ALA A 19 -5.051 -3.486 -1.571 1.00 0.00 C ATOM 240 O ALA A 19 -5.732 -2.617 -2.116 1.00 0.00 O ATOM 241 CB ALA A 19 -2.982 -4.384 -2.648 1.00 0.00 C ATOM 0 H ALA A 19 -2.302 -4.489 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.234 -2.409 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.411 -4.147 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.897 -4.290 -2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.245 -5.406 -2.374 1.00 0.00 H new ATOM 247 N ALA A 20 -5.572 -4.506 -0.906 1.00 0.00 N ATOM 248 CA ALA A 20 -7.010 -4.671 -0.762 1.00 0.00 C ATOM 249 C ALA A 20 -7.592 -3.589 0.143 1.00 0.00 C ATOM 250 O ALA A 20 -8.578 -2.934 -0.204 1.00 0.00 O ATOM 251 CB ALA A 20 -7.325 -6.053 -0.212 1.00 0.00 C ATOM 0 H ALA A 20 -5.018 -5.234 -0.456 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.470 -4.572 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.404 -6.166 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.945 -6.812 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.852 -6.173 0.763 1.00 0.00 H new ATOM 257 N ALA A 21 -6.957 -3.390 1.293 1.00 0.00 N ATOM 258 CA ALA A 21 -7.416 -2.414 2.273 1.00 0.00 C ATOM 259 C ALA A 21 -7.414 -1.001 1.698 1.00 0.00 C ATOM 260 O ALA A 21 -8.369 -0.244 1.884 1.00 0.00 O ATOM 261 CB ALA A 21 -6.550 -2.470 3.522 1.00 0.00 C ATOM 0 H ALA A 21 -6.116 -3.897 1.570 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.442 -2.669 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.905 -1.735 4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.607 -3.467 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.516 -2.248 3.258 1.00 0.00 H new ATOM 267 N LYS A 22 -6.354 -0.658 0.976 1.00 0.00 N ATOM 268 CA LYS A 22 -6.230 0.669 0.395 1.00 0.00 C ATOM 269 C LYS A 22 -7.228 0.852 -0.745 1.00 0.00 C ATOM 270 O LYS A 22 -7.741 1.950 -0.965 1.00 0.00 O ATOM 271 CB LYS A 22 -4.806 0.905 -0.115 1.00 0.00 C ATOM 272 CG LYS A 22 -3.967 1.775 0.804 1.00 0.00 C ATOM 273 CD LYS A 22 -3.036 0.942 1.668 1.00 0.00 C ATOM 274 CE LYS A 22 -1.908 1.784 2.240 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.692 1.742 1.382 1.00 0.00 N ATOM 0 H LYS A 22 -5.570 -1.281 0.780 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.449 1.400 1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.311 -0.058 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.854 1.371 -1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.382 2.475 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.622 2.369 1.442 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.602 0.488 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.619 0.127 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.243 2.816 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.659 1.427 3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.054 2.329 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.357 0.761 1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.922 2.107 0.436 1.00 0.00 H new ATOM 289 N LYS A 23 -7.501 -0.230 -1.464 1.00 0.00 N ATOM 290 CA LYS A 23 -8.460 -0.198 -2.563 1.00 0.00 C ATOM 291 C LYS A 23 -9.870 0.016 -2.035 1.00 0.00 C ATOM 292 O LYS A 23 -10.618 0.842 -2.553 1.00 0.00 O ATOM 293 CB LYS A 23 -8.401 -1.498 -3.365 1.00 0.00 C ATOM 294 CG LYS A 23 -8.955 -1.373 -4.776 1.00 0.00 C ATOM 295 CD LYS A 23 -9.144 -2.735 -5.425 1.00 0.00 C ATOM 296 CE LYS A 23 -10.567 -3.242 -5.250 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.332 -3.236 -6.529 1.00 0.00 N ATOM 0 H LYS A 23 -7.072 -1.142 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.197 0.633 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.366 -1.834 -3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.959 -2.268 -2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.909 -0.847 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.277 -0.771 -5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.908 -2.669 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.446 -3.448 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.542 -4.255 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.084 -2.622 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.295 -3.590 -6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.380 -2.266 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.856 -3.849 -7.221 1.00 0.00 H new ATOM 311 N THR A 24 -10.219 -0.728 -0.999 1.00 0.00 N ATOM 312 CA THR A 24 -11.523 -0.636 -0.394 1.00 0.00 C ATOM 313 C THR A 24 -11.735 0.734 0.254 1.00 0.00 C ATOM 314 O THR A 24 -12.813 1.322 0.143 1.00 0.00 O ATOM 315 CB THR A 24 -11.690 -1.769 0.627 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.056 -2.975 -0.055 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.730 -1.432 1.668 1.00 0.00 C ATOM 0 H THR A 24 -9.602 -1.410 -0.559 1.00 0.00 H new ATOM 0 HA THR A 24 -12.284 -0.743 -1.167 1.00 0.00 H new ATOM 0 HB THR A 24 -10.739 -1.906 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.161 -3.700 0.596 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.820 -2.258 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.431 -0.530 2.202 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.691 -1.264 1.181 1.00 0.00 H new ATOM 325 N ALA A 25 -10.696 1.248 0.905 1.00 0.00 N ATOM 326 CA ALA A 25 -10.742 2.589 1.482 1.00 0.00 C ATOM 327 C ALA A 25 -11.017 3.628 0.399 1.00 0.00 C ATOM 328 O ALA A 25 -11.870 4.504 0.561 1.00 0.00 O ATOM 329 CB ALA A 25 -9.441 2.905 2.202 1.00 0.00 C ATOM 0 H ALA A 25 -9.813 0.758 1.047 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.555 2.623 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.494 3.908 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.283 2.181 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.612 2.852 1.496 1.00 0.00 H new ATOM 335 N ALA A 26 -10.290 3.515 -0.709 1.00 0.00 N ATOM 336 CA ALA A 26 -10.483 4.401 -1.853 1.00 0.00 C ATOM 337 C ALA A 26 -11.879 4.236 -2.446 1.00 0.00 C ATOM 338 O ALA A 26 -12.501 5.211 -2.869 1.00 0.00 O ATOM 339 CB ALA A 26 -9.424 4.137 -2.913 1.00 0.00 C ATOM 0 H ALA A 26 -9.559 2.816 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.383 5.429 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.582 4.806 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.435 4.313 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.496 3.103 -3.249 1.00 0.00 H new ATOM 345 N ASP A 27 -12.359 2.998 -2.475 1.00 0.00 N ATOM 346 CA ASP A 27 -13.697 2.690 -2.978 1.00 0.00 C ATOM 347 C ASP A 27 -14.766 3.378 -2.135 1.00 0.00 C ATOM 348 O ASP A 27 -15.626 4.091 -2.657 1.00 0.00 O ATOM 349 CB ASP A 27 -13.932 1.177 -2.975 1.00 0.00 C ATOM 350 CG ASP A 27 -15.032 0.745 -3.927 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.872 1.587 -4.304 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.062 -0.442 -4.307 1.00 0.00 O ATOM 0 H ASP A 27 -11.837 2.183 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.766 3.061 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.005 0.671 -3.246 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.187 0.857 -1.965 1.00 0.00 H new ATOM 357 N ALA A 28 -14.701 3.167 -0.827 1.00 0.00 N ATOM 358 CA ALA A 28 -15.670 3.746 0.100 1.00 0.00 C ATOM 359 C ALA A 28 -15.663 5.269 0.031 1.00 0.00 C ATOM 360 O ALA A 28 -16.715 5.908 0.092 1.00 0.00 O ATOM 361 CB ALA A 28 -15.386 3.279 1.520 1.00 0.00 C ATOM 0 H ALA A 28 -13.984 2.596 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.662 3.403 -0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.116 3.718 2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.455 2.192 1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.384 3.592 1.812 1.00 0.00 H new ATOM 367 N ALA A 29 -14.476 5.847 -0.108 1.00 0.00 N ATOM 368 CA ALA A 29 -14.334 7.296 -0.185 1.00 0.00 C ATOM 369 C ALA A 29 -14.860 7.833 -1.517 1.00 0.00 C ATOM 370 O ALA A 29 -15.383 8.944 -1.585 1.00 0.00 O ATOM 371 CB ALA A 29 -12.880 7.694 0.012 1.00 0.00 C ATOM 0 H ALA A 29 -13.597 5.334 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.931 7.738 0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.788 8.778 -0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.539 7.354 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.269 7.235 -0.765 1.00 0.00 H new ATOM 377 N ALA A 30 -14.730 7.030 -2.570 1.00 0.00 N ATOM 378 CA ALA A 30 -15.160 7.435 -3.903 1.00 0.00 C ATOM 379 C ALA A 30 -16.675 7.529 -3.990 1.00 0.00 C ATOM 380 O ALA A 30 -17.212 8.381 -4.698 1.00 0.00 O ATOM 381 CB ALA A 30 -14.639 6.460 -4.946 1.00 0.00 C ATOM 0 H ALA A 30 -14.329 6.093 -2.524 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.746 8.424 -4.100 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.968 6.776 -5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.550 6.442 -4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.025 5.462 -4.736 1.00 0.00 H new ATOM 387 N ALA A 31 -17.357 6.660 -3.258 1.00 0.00 N ATOM 388 CA ALA A 31 -18.813 6.626 -3.270 1.00 0.00 C ATOM 389 C ALA A 31 -19.389 7.458 -2.129 1.00 0.00 C ATOM 390 O ALA A 31 -20.590 7.416 -1.854 1.00 0.00 O ATOM 391 CB ALA A 31 -19.310 5.190 -3.183 1.00 0.00 C ATOM 0 H ALA A 31 -16.925 5.967 -2.647 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.154 7.059 -4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.400 5.181 -3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.935 4.623 -4.035 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.952 4.736 -2.259 1.00 0.00 H new ATOM 397 N ALA A 32 -18.526 8.218 -1.470 1.00 0.00 N ATOM 398 CA ALA A 32 -18.941 9.049 -0.350 1.00 0.00 C ATOM 399 C ALA A 32 -19.316 10.448 -0.829 1.00 0.00 C ATOM 400 O ALA A 32 -18.691 11.438 -0.442 1.00 0.00 O ATOM 401 CB ALA A 32 -17.836 9.118 0.694 1.00 0.00 C ATOM 0 H ALA A 32 -17.532 8.276 -1.693 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.822 8.599 0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.160 9.743 1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -17.616 8.114 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -16.939 9.546 0.247 1.00 0.00 H new ATOM 407 N ALA A 33 -20.327 10.523 -1.684 1.00 0.00 N ATOM 408 CA ALA A 33 -20.798 11.800 -2.196 1.00 0.00 C ATOM 409 C ALA A 33 -21.594 12.547 -1.135 1.00 0.00 C ATOM 410 O ALA A 33 -21.625 13.775 -1.121 1.00 0.00 O ATOM 411 CB ALA A 33 -21.640 11.595 -3.445 1.00 0.00 C ATOM 0 H ALA A 33 -20.836 9.713 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.929 12.403 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.984 12.561 -3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.040 11.106 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.501 10.971 -3.205 1.00 0.00 H new ATOM 417 N ALA A 34 -22.230 11.800 -0.242 1.00 0.00 N ATOM 418 CA ALA A 34 -23.013 12.394 0.826 1.00 0.00 C ATOM 419 C ALA A 34 -22.456 11.989 2.183 1.00 0.00 C ATOM 420 O ALA A 34 -23.105 11.274 2.947 1.00 0.00 O ATOM 421 CB ALA A 34 -24.472 11.991 0.700 1.00 0.00 C ATOM 0 H ALA A 34 -22.217 10.780 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.949 13.479 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.046 12.444 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.862 12.333 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.556 10.906 0.760 1.00 0.00 H new ATOM 427 N ALA A 35 -21.250 12.451 2.471 1.00 0.00 N ATOM 428 CA ALA A 35 -20.581 12.137 3.723 1.00 0.00 C ATOM 429 C ALA A 35 -19.516 13.185 4.014 1.00 0.00 C ATOM 430 O ALA A 35 -18.555 12.886 4.751 1.00 0.00 O ATOM 431 CB ALA A 35 -19.965 10.744 3.664 1.00 0.00 C ATOM 432 OXT ALA A 35 -19.633 14.306 3.473 1.00 0.00 O ATOM 0 H ALA A 35 -20.710 13.051 1.847 1.00 0.00 H new ATOM 0 HA ALA A 35 -21.314 12.148 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.468 10.525 4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -20.748 10.007 3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.237 10.702 2.854 1.00 0.00 H new TER 438 ALA A 35