USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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 -73:sc= 0.123 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.046) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.167 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= 1.08 (180deg=0.732) USER MOD Single : A 24 THR OG1 : rot 83:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.946 -1.404 6.079 1.00 0.00 N ATOM 2 CA GLY A 1 11.183 -2.648 5.814 1.00 0.00 C ATOM 3 C GLY A 1 11.930 -3.590 4.895 1.00 0.00 C ATOM 4 O GLY A 1 12.101 -4.769 5.208 1.00 0.00 O ATOM 0 H1 GLY A 1 11.397 -0.788 6.713 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.853 -1.642 6.528 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.123 -0.908 5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.974 -3.152 6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.221 -2.395 5.368 1.00 0.00 H new ATOM 10 N SER A 2 12.392 -3.071 3.766 1.00 0.00 N ATOM 11 CA SER A 2 13.102 -3.880 2.786 1.00 0.00 C ATOM 12 C SER A 2 14.571 -4.070 3.169 1.00 0.00 C ATOM 13 O SER A 2 15.473 -3.761 2.389 1.00 0.00 O ATOM 14 CB SER A 2 12.997 -3.219 1.413 1.00 0.00 C ATOM 15 OG SER A 2 12.481 -1.900 1.522 1.00 0.00 O ATOM 0 H SER A 2 12.287 -2.090 3.506 1.00 0.00 H new ATOM 0 HA SER A 2 12.641 -4.867 2.758 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.980 -3.191 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.351 -3.814 0.767 1.00 0.00 H new ATOM 0 HG SER A 2 11.523 -1.939 1.725 1.00 0.00 H new ATOM 21 N MET A 3 14.802 -4.590 4.370 1.00 0.00 N ATOM 22 CA MET A 3 16.157 -4.819 4.869 1.00 0.00 C ATOM 23 C MET A 3 16.880 -5.861 4.021 1.00 0.00 C ATOM 24 O MET A 3 17.920 -5.579 3.427 1.00 0.00 O ATOM 25 CB MET A 3 16.120 -5.277 6.331 1.00 0.00 C ATOM 26 CG MET A 3 17.397 -4.976 7.103 1.00 0.00 C ATOM 27 SD MET A 3 18.668 -6.229 6.859 1.00 0.00 S ATOM 28 CE MET A 3 18.479 -7.202 8.354 1.00 0.00 C ATOM 0 H MET A 3 14.065 -4.863 5.020 1.00 0.00 H new ATOM 0 HA MET A 3 16.702 -3.877 4.804 1.00 0.00 H new ATOM 0 HB2 MET A 3 15.281 -4.793 6.832 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.933 -6.350 6.361 1.00 0.00 H new ATOM 0 HG2 MET A 3 17.785 -4.006 6.792 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.165 -4.901 8.165 1.00 0.00 H new ATOM 0 HE1 MET A 3 19.200 -8.019 8.350 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.653 -6.569 9.224 1.00 0.00 H new ATOM 0 HE3 MET A 3 17.469 -7.609 8.398 1.00 0.00 H new ATOM 38 N ASN A 4 16.310 -7.056 3.959 1.00 0.00 N ATOM 39 CA ASN A 4 16.915 -8.160 3.226 1.00 0.00 C ATOM 40 C ASN A 4 16.196 -8.382 1.904 1.00 0.00 C ATOM 41 O ASN A 4 15.031 -8.008 1.752 1.00 0.00 O ATOM 42 CB ASN A 4 16.865 -9.443 4.060 1.00 0.00 C ATOM 43 CG ASN A 4 18.123 -9.669 4.881 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.051 -9.921 6.085 1.00 0.00 O ATOM 45 ND2 ASN A 4 19.279 -9.608 4.241 1.00 0.00 N ATOM 0 H ASN A 4 15.425 -7.287 4.410 1.00 0.00 H new ATOM 0 HA ASN A 4 17.955 -7.905 3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.005 -9.402 4.728 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.713 -10.295 3.397 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.150 -9.772 4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.299 -9.397 3.243 1.00 0.00 H new ATOM 52 N ALA A 5 16.892 -8.998 0.956 1.00 0.00 N ATOM 53 CA ALA A 5 16.330 -9.275 -0.365 1.00 0.00 C ATOM 54 C ALA A 5 15.091 -10.181 -0.289 1.00 0.00 C ATOM 55 O ALA A 5 14.033 -9.812 -0.797 1.00 0.00 O ATOM 56 CB ALA A 5 17.386 -9.876 -1.289 1.00 0.00 C ATOM 0 H ALA A 5 17.853 -9.318 1.077 1.00 0.00 H new ATOM 0 HA ALA A 5 16.006 -8.322 -0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.945 -10.074 -2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 5 18.214 -9.175 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 5 17.755 -10.809 -0.862 1.00 0.00 H new ATOM 62 N PRO A 6 15.178 -11.374 0.350 1.00 0.00 N ATOM 63 CA PRO A 6 14.027 -12.275 0.466 1.00 0.00 C ATOM 64 C PRO A 6 12.954 -11.714 1.390 1.00 0.00 C ATOM 65 O PRO A 6 11.799 -12.136 1.357 1.00 0.00 O ATOM 66 CB PRO A 6 14.629 -13.559 1.040 1.00 0.00 C ATOM 67 CG PRO A 6 15.850 -13.119 1.761 1.00 0.00 C ATOM 68 CD PRO A 6 16.379 -11.945 0.991 1.00 0.00 C ATOM 0 HA PRO A 6 13.525 -12.427 -0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.931 -14.056 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.871 -14.270 0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.618 -12.840 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.587 -13.921 1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.864 -11.222 1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.119 -12.252 0.252 1.00 0.00 H new ATOM 76 N ALA A 7 13.338 -10.722 2.185 1.00 0.00 N ATOM 77 CA ALA A 7 12.414 -10.075 3.111 1.00 0.00 C ATOM 78 C ALA A 7 11.403 -9.221 2.358 1.00 0.00 C ATOM 79 O ALA A 7 10.388 -8.803 2.911 1.00 0.00 O ATOM 80 CB ALA A 7 13.176 -9.235 4.126 1.00 0.00 C ATOM 0 H ALA A 7 14.286 -10.347 2.207 1.00 0.00 H new ATOM 0 HA ALA A 7 11.869 -10.852 3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.471 -8.760 4.808 1.00 0.00 H new ATOM 0 HB2 ALA A 7 13.854 -9.874 4.692 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.750 -8.468 3.606 1.00 0.00 H new ATOM 86 N ARG A 8 11.688 -8.969 1.091 1.00 0.00 N ATOM 87 CA ARG A 8 10.768 -8.230 0.235 1.00 0.00 C ATOM 88 C ARG A 8 9.695 -9.166 -0.310 1.00 0.00 C ATOM 89 O ARG A 8 8.559 -8.758 -0.556 1.00 0.00 O ATOM 90 CB ARG A 8 11.520 -7.567 -0.917 1.00 0.00 C ATOM 91 CG ARG A 8 12.410 -6.422 -0.472 1.00 0.00 C ATOM 92 CD ARG A 8 13.837 -6.608 -0.956 1.00 0.00 C ATOM 93 NE ARG A 8 14.777 -5.748 -0.241 1.00 0.00 N ATOM 94 CZ ARG A 8 15.827 -5.159 -0.813 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.106 -5.407 -2.087 1.00 0.00 N ATOM 96 NH2 ARG A 8 16.602 -4.350 -0.101 1.00 0.00 N ATOM 0 H ARG A 8 12.549 -9.264 0.630 1.00 0.00 H new ATOM 0 HA ARG A 8 10.292 -7.451 0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.129 -8.316 -1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.800 -7.196 -1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.014 -5.482 -0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.399 -6.353 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.130 -7.650 -0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.888 -6.392 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 8 14.621 -5.589 0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.518 -6.045 -2.623 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.908 -4.959 -2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.394 -4.180 0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.406 -3.899 -0.538 1.00 0.00 H new ATOM 110 N ALA A 9 10.066 -10.426 -0.480 1.00 0.00 N ATOM 111 CA ALA A 9 9.145 -11.441 -0.969 1.00 0.00 C ATOM 112 C ALA A 9 8.304 -11.984 0.178 1.00 0.00 C ATOM 113 O ALA A 9 7.150 -12.367 -0.006 1.00 0.00 O ATOM 114 CB ALA A 9 9.913 -12.569 -1.643 1.00 0.00 C ATOM 0 H ALA A 9 11.006 -10.772 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 9 8.480 -10.986 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.212 -13.321 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.482 -12.171 -2.483 1.00 0.00 H new ATOM 0 HB3 ALA A 9 10.596 -13.024 -0.925 1.00 0.00 H new ATOM 120 N ALA A 10 8.896 -11.989 1.368 1.00 0.00 N ATOM 121 CA ALA A 10 8.219 -12.454 2.576 1.00 0.00 C ATOM 122 C ALA A 10 7.113 -11.488 2.999 1.00 0.00 C ATOM 123 O ALA A 10 6.314 -11.787 3.889 1.00 0.00 O ATOM 124 CB ALA A 10 9.225 -12.629 3.704 1.00 0.00 C ATOM 0 H ALA A 10 9.853 -11.673 1.523 1.00 0.00 H new ATOM 0 HA ALA A 10 7.757 -13.416 2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.710 -12.976 4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.977 -13.362 3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.710 -11.675 3.911 1.00 0.00 H new ATOM 130 N ALA A 11 7.070 -10.334 2.348 1.00 0.00 N ATOM 131 CA ALA A 11 6.089 -9.306 2.653 1.00 0.00 C ATOM 132 C ALA A 11 4.888 -9.397 1.716 1.00 0.00 C ATOM 133 O ALA A 11 4.061 -8.486 1.674 1.00 0.00 O ATOM 134 CB ALA A 11 6.729 -7.930 2.553 1.00 0.00 C ATOM 0 H ALA A 11 7.713 -10.086 1.596 1.00 0.00 H new ATOM 0 HA ALA A 11 5.735 -9.464 3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.987 -7.166 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.554 -7.860 3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.106 -7.777 1.542 1.00 0.00 H new ATOM 140 N LYS A 12 4.814 -10.497 0.962 1.00 0.00 N ATOM 141 CA LYS A 12 3.764 -10.701 -0.040 1.00 0.00 C ATOM 142 C LYS A 12 2.372 -10.403 0.515 1.00 0.00 C ATOM 143 O LYS A 12 1.782 -9.374 0.190 1.00 0.00 O ATOM 144 CB LYS A 12 3.812 -12.131 -0.580 1.00 0.00 C ATOM 145 CG LYS A 12 3.671 -12.199 -2.091 1.00 0.00 C ATOM 146 CD LYS A 12 3.185 -13.563 -2.544 1.00 0.00 C ATOM 147 CE LYS A 12 2.638 -13.516 -3.964 1.00 0.00 C ATOM 148 NZ LYS A 12 1.218 -13.075 -3.999 1.00 0.00 N ATOM 0 H LYS A 12 5.478 -11.269 1.028 1.00 0.00 H new ATOM 0 HA LYS A 12 3.955 -9.998 -0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.755 -12.593 -0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.015 -12.715 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.972 -11.433 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.632 -11.981 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.006 -14.279 -2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.409 -13.918 -1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.244 -12.837 -4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.722 -14.503 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.884 -13.057 -4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.635 -13.737 -3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.140 -12.122 -3.589 1.00 0.00 H new ATOM 162 N THR A 13 1.859 -11.295 1.353 1.00 0.00 N ATOM 163 CA THR A 13 0.532 -11.148 1.939 1.00 0.00 C ATOM 164 C THR A 13 0.381 -9.841 2.715 1.00 0.00 C ATOM 165 O THR A 13 -0.705 -9.262 2.770 1.00 0.00 O ATOM 166 CB THR A 13 0.239 -12.325 2.880 1.00 0.00 C ATOM 167 OG1 THR A 13 1.215 -13.362 2.679 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.160 -12.870 2.642 1.00 0.00 C ATOM 0 H THR A 13 2.350 -12.140 1.646 1.00 0.00 H new ATOM 0 HA THR A 13 -0.180 -11.134 1.114 1.00 0.00 H new ATOM 0 HB THR A 13 0.297 -11.971 3.909 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.026 -14.111 3.282 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.346 -13.703 3.320 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.893 -12.084 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.246 -13.214 1.611 1.00 0.00 H new ATOM 176 N ALA A 14 1.475 -9.377 3.303 1.00 0.00 N ATOM 177 CA ALA A 14 1.468 -8.138 4.069 1.00 0.00 C ATOM 178 C ALA A 14 1.114 -6.955 3.175 1.00 0.00 C ATOM 179 O ALA A 14 0.231 -6.161 3.497 1.00 0.00 O ATOM 180 CB ALA A 14 2.818 -7.921 4.737 1.00 0.00 C ATOM 0 H ALA A 14 2.382 -9.842 3.264 1.00 0.00 H new ATOM 0 HA ALA A 14 0.707 -8.216 4.846 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.797 -6.991 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.029 -8.753 5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.596 -7.863 3.975 1.00 0.00 H new ATOM 186 N ALA A 15 1.800 -6.855 2.044 1.00 0.00 N ATOM 187 CA ALA A 15 1.544 -5.788 1.086 1.00 0.00 C ATOM 188 C ALA A 15 0.288 -6.079 0.274 1.00 0.00 C ATOM 189 O ALA A 15 -0.386 -5.162 -0.193 1.00 0.00 O ATOM 190 CB ALA A 15 2.743 -5.596 0.168 1.00 0.00 C ATOM 0 H ALA A 15 2.539 -7.501 1.767 1.00 0.00 H new ATOM 0 HA ALA A 15 1.383 -4.864 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.534 -4.795 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.618 -5.335 0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.937 -6.521 -0.376 1.00 0.00 H new ATOM 196 N ASP A 16 -0.036 -7.362 0.137 1.00 0.00 N ATOM 197 CA ASP A 16 -1.220 -7.785 -0.606 1.00 0.00 C ATOM 198 C ASP A 16 -2.480 -7.296 0.087 1.00 0.00 C ATOM 199 O ASP A 16 -3.393 -6.765 -0.551 1.00 0.00 O ATOM 200 CB ASP A 16 -1.267 -9.310 -0.728 1.00 0.00 C ATOM 201 CG ASP A 16 -1.937 -9.760 -2.015 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.385 -9.499 -3.108 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.028 -10.366 -1.942 1.00 0.00 O ATOM 0 H ASP A 16 0.507 -8.130 0.532 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.164 -7.351 -1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.253 -9.708 -0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.805 -9.725 0.124 1.00 0.00 H new ATOM 208 N ALA A 17 -2.513 -7.470 1.401 1.00 0.00 N ATOM 209 CA ALA A 17 -3.638 -7.025 2.210 1.00 0.00 C ATOM 210 C ALA A 17 -3.727 -5.506 2.214 1.00 0.00 C ATOM 211 O ALA A 17 -4.814 -4.938 2.243 1.00 0.00 O ATOM 212 CB ALA A 17 -3.505 -7.552 3.630 1.00 0.00 C ATOM 0 H ALA A 17 -1.767 -7.920 1.932 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.555 -7.421 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.353 -7.212 4.225 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.487 -8.642 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.580 -7.180 4.071 1.00 0.00 H new ATOM 218 N LEU A 18 -2.572 -4.854 2.167 1.00 0.00 N ATOM 219 CA LEU A 18 -2.518 -3.400 2.147 1.00 0.00 C ATOM 220 C LEU A 18 -3.100 -2.858 0.849 1.00 0.00 C ATOM 221 O LEU A 18 -3.855 -1.887 0.860 1.00 0.00 O ATOM 222 CB LEU A 18 -1.079 -2.913 2.308 1.00 0.00 C ATOM 223 CG LEU A 18 -0.483 -3.082 3.705 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.868 -2.393 3.776 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.421 -2.524 4.765 1.00 0.00 C ATOM 0 H LEU A 18 -1.660 -5.311 2.142 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.113 -3.031 2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.450 -3.448 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.038 -1.857 2.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.350 -4.146 3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.288 -2.517 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.541 -2.836 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.746 -1.331 3.563 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.975 -2.656 5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.588 -1.463 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.373 -3.053 4.724 1.00 0.00 H new ATOM 237 N ALA A 19 -2.738 -3.486 -0.264 1.00 0.00 N ATOM 238 CA ALA A 19 -3.277 -3.112 -1.566 1.00 0.00 C ATOM 239 C ALA A 19 -4.798 -3.219 -1.566 1.00 0.00 C ATOM 240 O ALA A 19 -5.494 -2.364 -2.114 1.00 0.00 O ATOM 241 CB ALA A 19 -2.682 -3.987 -2.659 1.00 0.00 C ATOM 0 H ALA A 19 -2.072 -4.258 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.005 -2.076 -1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.095 -3.695 -3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.599 -3.863 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.925 -5.031 -2.462 1.00 0.00 H new ATOM 247 N ALA A 20 -5.303 -4.266 -0.927 1.00 0.00 N ATOM 248 CA ALA A 20 -6.738 -4.464 -0.798 1.00 0.00 C ATOM 249 C ALA A 20 -7.341 -3.422 0.136 1.00 0.00 C ATOM 250 O ALA A 20 -8.347 -2.793 -0.189 1.00 0.00 O ATOM 251 CB ALA A 20 -7.036 -5.863 -0.286 1.00 0.00 C ATOM 0 H ALA A 20 -4.737 -4.993 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.190 -4.349 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.114 -5.995 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.638 -6.599 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.570 -6.000 0.690 1.00 0.00 H new ATOM 257 N ALA A 21 -6.708 -3.235 1.288 1.00 0.00 N ATOM 258 CA ALA A 21 -7.172 -2.279 2.288 1.00 0.00 C ATOM 259 C ALA A 21 -7.240 -0.868 1.715 1.00 0.00 C ATOM 260 O ALA A 21 -8.234 -0.164 1.900 1.00 0.00 O ATOM 261 CB ALA A 21 -6.268 -2.308 3.509 1.00 0.00 C ATOM 0 H ALA A 21 -5.862 -3.739 1.555 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.179 -2.570 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.628 -1.589 4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.276 -3.308 3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.251 -2.048 3.215 1.00 0.00 H new ATOM 267 N LYS A 22 -6.199 -0.468 0.992 1.00 0.00 N ATOM 268 CA LYS A 22 -6.151 0.861 0.400 1.00 0.00 C ATOM 269 C LYS A 22 -7.205 0.993 -0.694 1.00 0.00 C ATOM 270 O LYS A 22 -7.787 2.062 -0.887 1.00 0.00 O ATOM 271 CB LYS A 22 -4.759 1.135 -0.176 1.00 0.00 C ATOM 272 CG LYS A 22 -3.949 2.132 0.637 1.00 0.00 C ATOM 273 CD LYS A 22 -2.946 1.434 1.543 1.00 0.00 C ATOM 274 CE LYS A 22 -2.365 2.384 2.577 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.064 2.959 2.140 1.00 0.00 N ATOM 0 H LYS A 22 -5.379 -1.045 0.803 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.361 1.595 1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.209 0.196 -0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.864 1.509 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.422 2.808 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.622 2.742 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.432 0.599 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.140 1.016 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.073 3.191 2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.228 1.854 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.704 3.601 2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.380 2.191 1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.198 3.487 1.254 1.00 0.00 H new ATOM 289 N LYS A 23 -7.453 -0.110 -1.400 1.00 0.00 N ATOM 290 CA LYS A 23 -8.467 -0.142 -2.442 1.00 0.00 C ATOM 291 C LYS A 23 -9.837 0.056 -1.825 1.00 0.00 C ATOM 292 O LYS A 23 -10.663 0.798 -2.345 1.00 0.00 O ATOM 293 CB LYS A 23 -8.426 -1.472 -3.201 1.00 0.00 C ATOM 294 CG LYS A 23 -9.131 -1.420 -4.545 1.00 0.00 C ATOM 295 CD LYS A 23 -9.961 -2.667 -4.791 1.00 0.00 C ATOM 296 CE LYS A 23 -11.444 -2.398 -4.590 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.985 -1.458 -5.610 1.00 0.00 N ATOM 0 H LYS A 23 -6.961 -0.993 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.265 0.663 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.387 -1.762 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.886 -2.247 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.774 -0.541 -4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.393 -1.311 -5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.789 -3.025 -5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.639 -3.459 -4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.992 -3.339 -4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.606 -1.985 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.664 -0.811 -5.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.205 -0.908 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.464 -1.997 -6.359 1.00 0.00 H new ATOM 311 N THR A 24 -10.057 -0.612 -0.707 1.00 0.00 N ATOM 312 CA THR A 24 -11.283 -0.488 0.039 1.00 0.00 C ATOM 313 C THR A 24 -11.493 0.944 0.536 1.00 0.00 C ATOM 314 O THR A 24 -12.576 1.509 0.384 1.00 0.00 O ATOM 315 CB THR A 24 -11.263 -1.438 1.233 1.00 0.00 C ATOM 316 OG1 THR A 24 -10.753 -2.723 0.846 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.647 -1.589 1.786 1.00 0.00 C ATOM 0 H THR A 24 -9.383 -1.257 -0.294 1.00 0.00 H new ATOM 0 HA THR A 24 -12.106 -0.745 -0.628 1.00 0.00 H new ATOM 0 HB THR A 24 -10.610 -1.019 1.999 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.773 -2.703 0.857 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.626 -2.268 2.638 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.019 -0.616 2.107 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.304 -1.993 1.016 1.00 0.00 H new ATOM 325 N ALA A 25 -10.449 1.512 1.138 1.00 0.00 N ATOM 326 CA ALA A 25 -10.485 2.892 1.618 1.00 0.00 C ATOM 327 C ALA A 25 -10.904 3.848 0.504 1.00 0.00 C ATOM 328 O ALA A 25 -11.680 4.780 0.725 1.00 0.00 O ATOM 329 CB ALA A 25 -9.125 3.291 2.175 1.00 0.00 C ATOM 0 H ALA A 25 -9.563 1.034 1.305 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.226 2.956 2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.165 4.321 2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.864 2.632 3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.372 3.206 1.392 1.00 0.00 H new ATOM 335 N ALA A 26 -10.398 3.597 -0.695 1.00 0.00 N ATOM 336 CA ALA A 26 -10.719 4.427 -1.850 1.00 0.00 C ATOM 337 C ALA A 26 -12.117 4.113 -2.372 1.00 0.00 C ATOM 338 O ALA A 26 -12.863 5.007 -2.772 1.00 0.00 O ATOM 339 CB ALA A 26 -9.683 4.225 -2.943 1.00 0.00 C ATOM 0 H ALA A 26 -9.763 2.824 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.702 5.472 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.933 4.850 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.698 4.502 -2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.674 3.178 -3.247 1.00 0.00 H new ATOM 345 N ASP A 27 -12.461 2.833 -2.356 1.00 0.00 N ATOM 346 CA ASP A 27 -13.761 2.362 -2.823 1.00 0.00 C ATOM 347 C ASP A 27 -14.894 2.969 -2.008 1.00 0.00 C ATOM 348 O ASP A 27 -15.922 3.365 -2.555 1.00 0.00 O ATOM 349 CB ASP A 27 -13.828 0.840 -2.743 1.00 0.00 C ATOM 350 CG ASP A 27 -14.700 0.247 -3.827 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.929 0.182 -3.640 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.156 -0.164 -4.874 1.00 0.00 O ATOM 0 H ASP A 27 -11.848 2.090 -2.019 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.878 2.677 -3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.822 0.429 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.215 0.546 -1.767 1.00 0.00 H new ATOM 357 N ALA A 28 -14.694 3.049 -0.698 1.00 0.00 N ATOM 358 CA ALA A 28 -15.684 3.640 0.193 1.00 0.00 C ATOM 359 C ALA A 28 -15.901 5.111 -0.146 1.00 0.00 C ATOM 360 O ALA A 28 -17.029 5.607 -0.119 1.00 0.00 O ATOM 361 CB ALA A 28 -15.255 3.484 1.642 1.00 0.00 C ATOM 0 H ALA A 28 -13.854 2.711 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.629 3.114 0.055 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.006 3.931 2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.153 2.425 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.298 3.984 1.794 1.00 0.00 H new ATOM 367 N ALA A 29 -14.815 5.796 -0.486 1.00 0.00 N ATOM 368 CA ALA A 29 -14.883 7.202 -0.862 1.00 0.00 C ATOM 369 C ALA A 29 -15.556 7.364 -2.221 1.00 0.00 C ATOM 370 O ALA A 29 -16.192 8.381 -2.497 1.00 0.00 O ATOM 371 CB ALA A 29 -13.491 7.814 -0.879 1.00 0.00 C ATOM 0 H ALA A 29 -13.876 5.399 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.483 7.728 -0.120 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.559 8.865 -1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.046 7.733 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.869 7.284 -1.600 1.00 0.00 H new ATOM 377 N ALA A 30 -15.426 6.345 -3.064 1.00 0.00 N ATOM 378 CA ALA A 30 -16.050 6.352 -4.382 1.00 0.00 C ATOM 379 C ALA A 30 -17.567 6.241 -4.266 1.00 0.00 C ATOM 380 O ALA A 30 -18.303 6.616 -5.180 1.00 0.00 O ATOM 381 CB ALA A 30 -15.498 5.223 -5.240 1.00 0.00 C ATOM 0 H ALA A 30 -14.892 5.501 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.814 7.301 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.975 5.244 -6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.422 5.348 -5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.701 4.267 -4.758 1.00 0.00 H new ATOM 387 N ALA A 31 -18.031 5.737 -3.129 1.00 0.00 N ATOM 388 CA ALA A 31 -19.460 5.620 -2.874 1.00 0.00 C ATOM 389 C ALA A 31 -20.033 6.952 -2.413 1.00 0.00 C ATOM 390 O ALA A 31 -21.248 7.118 -2.280 1.00 0.00 O ATOM 391 CB ALA A 31 -19.728 4.530 -1.846 1.00 0.00 C ATOM 0 H ALA A 31 -17.438 5.403 -2.369 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.956 5.343 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.800 4.455 -1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.355 3.577 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.220 4.777 -0.913 1.00 0.00 H new ATOM 397 N ALA A 32 -19.142 7.895 -2.176 1.00 0.00 N ATOM 398 CA ALA A 32 -19.519 9.241 -1.786 1.00 0.00 C ATOM 399 C ALA A 32 -19.433 10.178 -2.984 1.00 0.00 C ATOM 400 O ALA A 32 -18.497 10.968 -3.110 1.00 0.00 O ATOM 401 CB ALA A 32 -18.636 9.732 -0.649 1.00 0.00 C ATOM 0 H ALA A 32 -18.135 7.750 -2.248 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.550 9.229 -1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.932 10.743 -0.369 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.747 9.070 0.210 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.595 9.735 -0.972 1.00 0.00 H new ATOM 407 N ALA A 33 -20.406 10.069 -3.871 1.00 0.00 N ATOM 408 CA ALA A 33 -20.444 10.891 -5.071 1.00 0.00 C ATOM 409 C ALA A 33 -21.190 12.192 -4.804 1.00 0.00 C ATOM 410 O ALA A 33 -20.798 13.256 -5.280 1.00 0.00 O ATOM 411 CB ALA A 33 -21.091 10.128 -6.216 1.00 0.00 C ATOM 0 H ALA A 33 -21.185 9.416 -3.783 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.421 11.136 -5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.112 10.757 -7.106 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.516 9.225 -6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.110 9.854 -5.941 1.00 0.00 H new ATOM 417 N ALA A 34 -22.259 12.099 -4.029 1.00 0.00 N ATOM 418 CA ALA A 34 -23.067 13.262 -3.695 1.00 0.00 C ATOM 419 C ALA A 34 -22.983 13.558 -2.206 1.00 0.00 C ATOM 420 O ALA A 34 -23.911 14.112 -1.616 1.00 0.00 O ATOM 421 CB ALA A 34 -24.513 13.041 -4.120 1.00 0.00 C ATOM 0 H ALA A 34 -22.589 11.226 -3.618 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.678 14.124 -4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.106 13.919 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.555 12.876 -5.197 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.915 12.169 -3.604 1.00 0.00 H new ATOM 427 N ALA A 35 -21.860 13.186 -1.608 1.00 0.00 N ATOM 428 CA ALA A 35 -21.640 13.384 -0.184 1.00 0.00 C ATOM 429 C ALA A 35 -20.199 13.806 0.064 1.00 0.00 C ATOM 430 O ALA A 35 -19.414 13.804 -0.905 1.00 0.00 O ATOM 431 CB ALA A 35 -21.967 12.114 0.584 1.00 0.00 C ATOM 432 OXT ALA A 35 -19.861 14.160 1.213 1.00 0.00 O ATOM 0 H ALA A 35 -21.081 12.741 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 35 -22.301 14.175 0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.797 12.278 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.011 11.848 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.327 11.303 0.236 1.00 0.00 H new TER 438 ALA A 35