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+ -121:sc= 0.119 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0821 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.443 K(o=0.44,f=-2.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.05 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0352 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.516 -10.135 10.319 1.00 0.00 N ATOM 2 CA GLY A 1 23.245 -8.743 9.890 1.00 0.00 C ATOM 3 C GLY A 1 21.776 -8.515 9.620 1.00 0.00 C ATOM 4 O GLY A 1 20.971 -9.443 9.731 1.00 0.00 O ATOM 0 H1 GLY A 1 23.959 -10.128 11.260 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.623 -10.666 10.361 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.157 -10.590 9.638 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.584 -8.052 10.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.819 -8.522 8.990 1.00 0.00 H new ATOM 10 N SER A 2 21.426 -7.285 9.266 1.00 0.00 N ATOM 11 CA SER A 2 20.041 -6.913 8.992 1.00 0.00 C ATOM 12 C SER A 2 19.619 -7.325 7.578 1.00 0.00 C ATOM 13 O SER A 2 19.157 -6.503 6.784 1.00 0.00 O ATOM 14 CB SER A 2 19.889 -5.402 9.182 1.00 0.00 C ATOM 15 OG SER A 2 21.078 -4.844 9.723 1.00 0.00 O ATOM 0 H SER A 2 22.091 -6.518 9.161 1.00 0.00 H new ATOM 0 HA SER A 2 19.388 -7.440 9.687 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.662 -4.931 8.226 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.049 -5.196 9.846 1.00 0.00 H new ATOM 0 HG SER A 2 20.964 -3.877 9.836 1.00 0.00 H new ATOM 21 N MET A 3 19.780 -8.601 7.267 1.00 0.00 N ATOM 22 CA MET A 3 19.397 -9.122 5.968 1.00 0.00 C ATOM 23 C MET A 3 18.770 -10.499 6.123 1.00 0.00 C ATOM 24 O MET A 3 19.329 -11.506 5.682 1.00 0.00 O ATOM 25 CB MET A 3 20.610 -9.190 5.036 1.00 0.00 C ATOM 26 CG MET A 3 20.459 -8.339 3.788 1.00 0.00 C ATOM 27 SD MET A 3 21.595 -8.823 2.474 1.00 0.00 S ATOM 28 CE MET A 3 20.443 -9.256 1.172 1.00 0.00 C ATOM 0 H MET A 3 20.175 -9.296 7.900 1.00 0.00 H new ATOM 0 HA MET A 3 18.663 -8.449 5.525 1.00 0.00 H new ATOM 0 HB2 MET A 3 21.497 -8.868 5.582 1.00 0.00 H new ATOM 0 HB3 MET A 3 20.776 -10.227 4.742 1.00 0.00 H new ATOM 0 HG2 MET A 3 19.435 -8.415 3.423 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.630 -7.293 4.043 1.00 0.00 H new ATOM 0 HE1 MET A 3 20.996 -9.577 0.289 1.00 0.00 H new ATOM 0 HE2 MET A 3 19.799 -10.067 1.511 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.833 -8.388 0.922 1.00 0.00 H new ATOM 38 N ASN A 4 17.616 -10.539 6.774 1.00 0.00 N ATOM 39 CA ASN A 4 16.905 -11.792 6.992 1.00 0.00 C ATOM 40 C ASN A 4 15.920 -12.039 5.865 1.00 0.00 C ATOM 41 O ASN A 4 14.898 -11.359 5.760 1.00 0.00 O ATOM 42 CB ASN A 4 16.164 -11.796 8.341 1.00 0.00 C ATOM 43 CG ASN A 4 16.053 -10.422 8.983 1.00 0.00 C ATOM 44 OD1 ASN A 4 15.667 -9.445 8.340 1.00 0.00 O ATOM 45 ND2 ASN A 4 16.380 -10.345 10.261 1.00 0.00 N ATOM 0 H ASN A 4 17.151 -9.718 7.161 1.00 0.00 H new ATOM 0 HA ASN A 4 17.645 -12.592 7.010 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.162 -12.200 8.194 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.681 -12.467 9.027 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.317 -9.452 10.751 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.695 -11.178 10.758 1.00 0.00 H new ATOM 52 N ALA A 5 16.233 -13.020 5.027 1.00 0.00 N ATOM 53 CA ALA A 5 15.395 -13.366 3.883 1.00 0.00 C ATOM 54 C ALA A 5 13.964 -13.754 4.294 1.00 0.00 C ATOM 55 O ALA A 5 13.004 -13.207 3.749 1.00 0.00 O ATOM 56 CB ALA A 5 16.037 -14.484 3.068 1.00 0.00 C ATOM 0 H ALA A 5 17.070 -13.596 5.119 1.00 0.00 H new ATOM 0 HA ALA A 5 15.317 -12.471 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.398 -14.729 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 5 17.012 -14.157 2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.161 -15.367 3.695 1.00 0.00 H new ATOM 62 N PRO A 6 13.780 -14.682 5.266 1.00 0.00 N ATOM 63 CA PRO A 6 12.445 -15.152 5.655 1.00 0.00 C ATOM 64 C PRO A 6 11.591 -14.039 6.244 1.00 0.00 C ATOM 65 O PRO A 6 10.362 -14.075 6.172 1.00 0.00 O ATOM 66 CB PRO A 6 12.724 -16.226 6.712 1.00 0.00 C ATOM 67 CG PRO A 6 14.085 -15.925 7.222 1.00 0.00 C ATOM 68 CD PRO A 6 14.834 -15.342 6.060 1.00 0.00 C ATOM 0 HA PRO A 6 11.884 -15.523 4.797 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.986 -16.191 7.514 1.00 0.00 H new ATOM 0 HB3 PRO A 6 12.677 -17.226 6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.045 -15.222 8.054 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.574 -16.827 7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.593 -14.632 6.388 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.346 -16.113 5.485 1.00 0.00 H new ATOM 76 N ALA A 7 12.255 -13.040 6.806 1.00 0.00 N ATOM 77 CA ALA A 7 11.562 -11.921 7.430 1.00 0.00 C ATOM 78 C ALA A 7 10.970 -10.993 6.380 1.00 0.00 C ATOM 79 O ALA A 7 10.044 -10.231 6.656 1.00 0.00 O ATOM 80 CB ALA A 7 12.505 -11.154 8.345 1.00 0.00 C ATOM 0 H ALA A 7 13.273 -12.981 6.843 1.00 0.00 H new ATOM 0 HA ALA A 7 10.744 -12.322 8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.971 -10.321 8.803 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.877 -11.819 9.124 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.344 -10.771 7.764 1.00 0.00 H new ATOM 86 N ARG A 8 11.508 -11.070 5.176 1.00 0.00 N ATOM 87 CA ARG A 8 11.052 -10.239 4.074 1.00 0.00 C ATOM 88 C ARG A 8 10.088 -10.996 3.170 1.00 0.00 C ATOM 89 O ARG A 8 9.643 -10.476 2.147 1.00 0.00 O ATOM 90 CB ARG A 8 12.247 -9.740 3.268 1.00 0.00 C ATOM 91 CG ARG A 8 12.796 -8.434 3.800 1.00 0.00 C ATOM 92 CD ARG A 8 14.245 -8.565 4.237 1.00 0.00 C ATOM 93 NE ARG A 8 14.462 -7.992 5.564 1.00 0.00 N ATOM 94 CZ ARG A 8 15.457 -7.167 5.874 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.392 -6.867 4.981 1.00 0.00 N ATOM 96 NH2 ARG A 8 15.525 -6.662 7.097 1.00 0.00 N ATOM 0 H ARG A 8 12.268 -11.706 4.934 1.00 0.00 H new ATOM 0 HA ARG A 8 10.518 -9.386 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.033 -10.495 3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.951 -9.610 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.717 -7.666 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.191 -8.103 4.644 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.530 -9.617 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.890 -8.065 3.514 1.00 0.00 H new ATOM 0 HE ARG A 8 13.805 -8.242 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.352 -7.271 4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.151 -6.233 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.818 -6.907 7.790 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.284 -6.028 7.345 1.00 0.00 H new ATOM 110 N ALA A 9 9.763 -12.224 3.554 1.00 0.00 N ATOM 111 CA ALA A 9 8.844 -13.044 2.772 1.00 0.00 C ATOM 112 C ALA A 9 7.396 -12.685 3.083 1.00 0.00 C ATOM 113 O ALA A 9 6.515 -12.802 2.229 1.00 0.00 O ATOM 114 CB ALA A 9 9.097 -14.517 3.040 1.00 0.00 C ATOM 0 H ALA A 9 10.119 -12.673 4.398 1.00 0.00 H new ATOM 0 HA ALA A 9 9.021 -12.845 1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.405 -15.118 2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.121 -14.767 2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.947 -14.725 4.099 1.00 0.00 H new ATOM 120 N ALA A 10 7.162 -12.217 4.302 1.00 0.00 N ATOM 121 CA ALA A 10 5.819 -11.856 4.744 1.00 0.00 C ATOM 122 C ALA A 10 5.350 -10.572 4.066 1.00 0.00 C ATOM 123 O ALA A 10 4.170 -10.223 4.118 1.00 0.00 O ATOM 124 CB ALA A 10 5.785 -11.699 6.258 1.00 0.00 C ATOM 0 H ALA A 10 7.887 -12.078 5.006 1.00 0.00 H new ATOM 0 HA ALA A 10 5.139 -12.659 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.777 -11.430 6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.073 -12.639 6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.481 -10.915 6.558 1.00 0.00 H new ATOM 130 N ALA A 11 6.285 -9.879 3.421 1.00 0.00 N ATOM 131 CA ALA A 11 5.983 -8.645 2.708 1.00 0.00 C ATOM 132 C ALA A 11 4.966 -8.888 1.597 1.00 0.00 C ATOM 133 O ALA A 11 4.209 -7.990 1.228 1.00 0.00 O ATOM 134 CB ALA A 11 7.257 -8.047 2.138 1.00 0.00 C ATOM 0 H ALA A 11 7.266 -10.156 3.379 1.00 0.00 H new ATOM 0 HA ALA A 11 5.546 -7.940 3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.020 -7.125 1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.952 -7.830 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.715 -8.756 1.448 1.00 0.00 H new ATOM 140 N LYS A 12 4.942 -10.113 1.084 1.00 0.00 N ATOM 141 CA LYS A 12 3.999 -10.491 0.040 1.00 0.00 C ATOM 142 C LYS A 12 2.566 -10.398 0.553 1.00 0.00 C ATOM 143 O LYS A 12 1.707 -9.810 -0.095 1.00 0.00 O ATOM 144 CB LYS A 12 4.287 -11.910 -0.453 1.00 0.00 C ATOM 145 CG LYS A 12 4.241 -12.052 -1.965 1.00 0.00 C ATOM 146 CD LYS A 12 2.937 -12.682 -2.427 1.00 0.00 C ATOM 147 CE LYS A 12 2.197 -11.779 -3.399 1.00 0.00 C ATOM 148 NZ LYS A 12 1.846 -12.487 -4.658 1.00 0.00 N ATOM 0 H LYS A 12 5.568 -10.863 1.376 1.00 0.00 H new ATOM 0 HA LYS A 12 4.118 -9.799 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.271 -12.216 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.562 -12.593 -0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.356 -11.072 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.080 -12.663 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.143 -13.640 -2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.304 -12.885 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.288 -11.406 -2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.815 -10.912 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.342 -11.836 -5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.715 -12.821 -5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.235 -13.300 -4.440 1.00 0.00 H new ATOM 162 N THR A 13 2.329 -10.972 1.724 1.00 0.00 N ATOM 163 CA THR A 13 1.021 -10.969 2.353 1.00 0.00 C ATOM 164 C THR A 13 0.696 -9.599 2.945 1.00 0.00 C ATOM 165 O THR A 13 -0.468 -9.196 3.004 1.00 0.00 O ATOM 166 CB THR A 13 0.964 -12.039 3.459 1.00 0.00 C ATOM 167 OG1 THR A 13 1.985 -13.023 3.224 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.404 -12.708 3.497 1.00 0.00 C ATOM 0 H THR A 13 3.045 -11.455 2.266 1.00 0.00 H new ATOM 0 HA THR A 13 0.279 -11.197 1.587 1.00 0.00 H new ATOM 0 HB THR A 13 1.133 -11.557 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.951 -13.704 3.928 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.420 -13.460 4.286 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.170 -11.958 3.695 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.602 -13.185 2.537 1.00 0.00 H new ATOM 176 N ALA A 14 1.730 -8.885 3.375 1.00 0.00 N ATOM 177 CA ALA A 14 1.563 -7.532 3.888 1.00 0.00 C ATOM 178 C ALA A 14 1.095 -6.600 2.778 1.00 0.00 C ATOM 179 O ALA A 14 0.068 -5.934 2.907 1.00 0.00 O ATOM 180 CB ALA A 14 2.862 -7.028 4.501 1.00 0.00 C ATOM 0 H ALA A 14 2.693 -9.221 3.378 1.00 0.00 H new ATOM 0 HA ALA A 14 0.803 -7.548 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.717 -6.016 4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.155 -7.683 5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.645 -7.024 3.742 1.00 0.00 H new ATOM 186 N ALA A 15 1.837 -6.579 1.674 1.00 0.00 N ATOM 187 CA ALA A 15 1.461 -5.776 0.514 1.00 0.00 C ATOM 188 C ALA A 15 0.179 -6.315 -0.108 1.00 0.00 C ATOM 189 O ALA A 15 -0.551 -5.594 -0.788 1.00 0.00 O ATOM 190 CB ALA A 15 2.585 -5.756 -0.513 1.00 0.00 C ATOM 0 H ALA A 15 2.701 -7.108 1.558 1.00 0.00 H new ATOM 0 HA ALA A 15 1.284 -4.753 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.285 -5.152 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.481 -5.328 -0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.795 -6.774 -0.842 1.00 0.00 H new ATOM 196 N ASP A 16 -0.079 -7.595 0.142 1.00 0.00 N ATOM 197 CA ASP A 16 -1.310 -8.244 -0.287 1.00 0.00 C ATOM 198 C ASP A 16 -2.504 -7.598 0.395 1.00 0.00 C ATOM 199 O ASP A 16 -3.424 -7.102 -0.255 1.00 0.00 O ATOM 200 CB ASP A 16 -1.273 -9.728 0.082 1.00 0.00 C ATOM 201 CG ASP A 16 -2.355 -10.531 -0.609 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.333 -10.629 -1.853 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.230 -11.078 0.097 1.00 0.00 O ATOM 0 H ASP A 16 0.559 -8.210 0.647 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.402 -8.135 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.298 -10.139 -0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.383 -9.832 1.161 1.00 0.00 H new ATOM 208 N ALA A 17 -2.461 -7.599 1.719 1.00 0.00 N ATOM 209 CA ALA A 17 -3.531 -7.041 2.525 1.00 0.00 C ATOM 210 C ALA A 17 -3.659 -5.540 2.293 1.00 0.00 C ATOM 211 O ALA A 17 -4.766 -5.005 2.238 1.00 0.00 O ATOM 212 CB ALA A 17 -3.286 -7.334 3.997 1.00 0.00 C ATOM 0 H ALA A 17 -1.687 -7.985 2.260 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.468 -7.510 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.095 -6.910 4.592 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.248 -8.412 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.339 -6.890 4.304 1.00 0.00 H new ATOM 218 N LEU A 18 -2.519 -4.872 2.146 1.00 0.00 N ATOM 219 CA LEU A 18 -2.490 -3.430 1.935 1.00 0.00 C ATOM 220 C LEU A 18 -3.162 -3.050 0.621 1.00 0.00 C ATOM 221 O LEU A 18 -3.967 -2.124 0.579 1.00 0.00 O ATOM 222 CB LEU A 18 -1.050 -2.913 1.955 1.00 0.00 C ATOM 223 CG LEU A 18 -0.370 -2.936 3.323 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.972 -2.232 3.252 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.254 -2.288 4.379 1.00 0.00 C ATOM 0 H LEU A 18 -1.598 -5.310 2.169 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.045 -2.965 2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.457 -3.510 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.043 -1.889 1.581 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.208 -3.975 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.447 -2.255 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.610 -2.738 2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.824 -1.197 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.748 -2.316 5.344 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.451 -1.252 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.197 -2.831 4.447 1.00 0.00 H new ATOM 237 N ALA A 19 -2.835 -3.779 -0.444 1.00 0.00 N ATOM 238 CA ALA A 19 -3.402 -3.509 -1.760 1.00 0.00 C ATOM 239 C ALA A 19 -4.925 -3.529 -1.708 1.00 0.00 C ATOM 240 O ALA A 19 -5.587 -2.634 -2.235 1.00 0.00 O ATOM 241 CB ALA A 19 -2.895 -4.519 -2.778 1.00 0.00 C ATOM 0 H ALA A 19 -2.180 -4.561 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.082 -2.514 -2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.329 -4.301 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.809 -4.457 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.183 -5.524 -2.469 1.00 0.00 H new ATOM 247 N ALA A 20 -5.467 -4.541 -1.046 1.00 0.00 N ATOM 248 CA ALA A 20 -6.907 -4.682 -0.910 1.00 0.00 C ATOM 249 C ALA A 20 -7.479 -3.623 0.029 1.00 0.00 C ATOM 250 O ALA A 20 -8.422 -2.915 -0.321 1.00 0.00 O ATOM 251 CB ALA A 20 -7.251 -6.077 -0.412 1.00 0.00 C ATOM 0 H ALA A 20 -4.927 -5.279 -0.593 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.358 -4.536 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.332 -6.172 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.885 -6.818 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.783 -6.243 0.558 1.00 0.00 H new ATOM 257 N ALA A 21 -6.881 -3.502 1.213 1.00 0.00 N ATOM 258 CA ALA A 21 -7.388 -2.604 2.251 1.00 0.00 C ATOM 259 C ALA A 21 -7.402 -1.149 1.792 1.00 0.00 C ATOM 260 O ALA A 21 -8.380 -0.435 2.010 1.00 0.00 O ATOM 261 CB ALA A 21 -6.563 -2.745 3.520 1.00 0.00 C ATOM 0 H ALA A 21 -6.041 -4.017 1.479 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.419 -2.893 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.952 -2.071 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.621 -3.772 3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.524 -2.493 3.308 1.00 0.00 H new ATOM 267 N LYS A 22 -6.328 -0.718 1.141 1.00 0.00 N ATOM 268 CA LYS A 22 -6.213 0.662 0.697 1.00 0.00 C ATOM 269 C LYS A 22 -7.177 0.938 -0.449 1.00 0.00 C ATOM 270 O LYS A 22 -7.659 2.060 -0.613 1.00 0.00 O ATOM 271 CB LYS A 22 -4.779 0.966 0.261 1.00 0.00 C ATOM 272 CG LYS A 22 -3.943 1.618 1.349 1.00 0.00 C ATOM 273 CD LYS A 22 -3.198 0.587 2.183 1.00 0.00 C ATOM 274 CE LYS A 22 -2.907 1.104 3.581 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.840 2.136 3.575 1.00 0.00 N ATOM 0 H LYS A 22 -5.526 -1.305 0.910 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.471 1.312 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.298 0.039 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.803 1.621 -0.610 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.228 2.304 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.588 2.212 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.790 -0.326 2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.262 0.326 1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.817 1.524 4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.607 0.274 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.669 2.465 4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.965 1.728 3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.137 2.939 2.985 1.00 0.00 H new ATOM 289 N LYS A 23 -7.461 -0.102 -1.226 1.00 0.00 N ATOM 290 CA LYS A 23 -8.364 0.005 -2.357 1.00 0.00 C ATOM 291 C LYS A 23 -9.774 0.244 -1.866 1.00 0.00 C ATOM 292 O LYS A 23 -10.448 1.169 -2.305 1.00 0.00 O ATOM 293 CB LYS A 23 -8.318 -1.272 -3.201 1.00 0.00 C ATOM 294 CG LYS A 23 -9.201 -1.233 -4.440 1.00 0.00 C ATOM 295 CD LYS A 23 -8.979 0.031 -5.253 1.00 0.00 C ATOM 296 CE LYS A 23 -9.894 0.074 -6.463 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.122 0.876 -6.212 1.00 0.00 N ATOM 0 H LYS A 23 -7.073 -1.035 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.050 0.845 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.288 -1.454 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.620 -2.116 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.995 -2.105 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.248 -1.294 -4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.158 0.905 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.940 0.080 -5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.353 0.496 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.176 -0.942 -6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.623 1.034 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.743 0.363 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.859 1.792 -5.796 1.00 0.00 H new ATOM 311 N THR A 24 -10.211 -0.602 -0.951 1.00 0.00 N ATOM 312 CA THR A 24 -11.517 -0.491 -0.357 1.00 0.00 C ATOM 313 C THR A 24 -11.719 0.849 0.352 1.00 0.00 C ATOM 314 O THR A 24 -12.754 1.491 0.186 1.00 0.00 O ATOM 315 CB THR A 24 -11.722 -1.626 0.630 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.149 -2.832 0.108 1.00 0.00 O ATOM 317 CG2 THR A 24 -13.185 -1.820 0.877 1.00 0.00 C ATOM 0 H THR A 24 -9.662 -1.387 -0.602 1.00 0.00 H new ATOM 0 HA THR A 24 -12.251 -0.550 -1.161 1.00 0.00 H new ATOM 0 HB THR A 24 -11.231 -1.379 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.282 -3.561 0.749 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.329 -2.635 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.609 -0.903 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.683 -2.063 -0.062 1.00 0.00 H new ATOM 325 N ALA A 25 -10.730 1.255 1.141 1.00 0.00 N ATOM 326 CA ALA A 25 -10.772 2.550 1.821 1.00 0.00 C ATOM 327 C ALA A 25 -11.014 3.678 0.822 1.00 0.00 C ATOM 328 O ALA A 25 -11.756 4.623 1.093 1.00 0.00 O ATOM 329 CB ALA A 25 -9.480 2.791 2.587 1.00 0.00 C ATOM 0 H ALA A 25 -9.889 0.709 1.327 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.600 2.536 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.528 3.759 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.346 2.005 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.639 2.782 1.894 1.00 0.00 H new ATOM 335 N ALA A 26 -10.390 3.556 -0.337 1.00 0.00 N ATOM 336 CA ALA A 26 -10.545 4.544 -1.398 1.00 0.00 C ATOM 337 C ALA A 26 -11.879 4.358 -2.110 1.00 0.00 C ATOM 338 O ALA A 26 -12.536 5.324 -2.492 1.00 0.00 O ATOM 339 CB ALA A 26 -9.398 4.442 -2.390 1.00 0.00 C ATOM 0 H ALA A 26 -9.769 2.781 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.528 5.537 -0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.529 5.186 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.454 4.621 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.387 3.446 -2.832 1.00 0.00 H new ATOM 345 N ASP A 27 -12.263 3.101 -2.274 1.00 0.00 N ATOM 346 CA ASP A 27 -13.512 2.727 -2.925 1.00 0.00 C ATOM 347 C ASP A 27 -14.712 3.336 -2.212 1.00 0.00 C ATOM 348 O ASP A 27 -15.625 3.858 -2.850 1.00 0.00 O ATOM 349 CB ASP A 27 -13.634 1.203 -2.941 1.00 0.00 C ATOM 350 CG ASP A 27 -13.932 0.657 -4.319 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.946 1.058 -4.923 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.143 -0.178 -4.811 1.00 0.00 O ATOM 0 H ASP A 27 -11.712 2.304 -1.956 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.500 3.111 -3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.706 0.764 -2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.424 0.898 -2.255 1.00 0.00 H new ATOM 357 N ALA A 28 -14.688 3.281 -0.885 1.00 0.00 N ATOM 358 CA ALA A 28 -15.774 3.818 -0.069 1.00 0.00 C ATOM 359 C ALA A 28 -15.955 5.318 -0.297 1.00 0.00 C ATOM 360 O ALA A 28 -17.071 5.832 -0.251 1.00 0.00 O ATOM 361 CB ALA A 28 -15.518 3.533 1.405 1.00 0.00 C ATOM 0 H ALA A 28 -13.925 2.868 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.696 3.322 -0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.335 3.939 2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.454 2.456 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.581 4.000 1.708 1.00 0.00 H new ATOM 367 N ALA A 29 -14.854 6.013 -0.544 1.00 0.00 N ATOM 368 CA ALA A 29 -14.897 7.443 -0.807 1.00 0.00 C ATOM 369 C ALA A 29 -15.285 7.718 -2.256 1.00 0.00 C ATOM 370 O ALA A 29 -15.976 8.691 -2.552 1.00 0.00 O ATOM 371 CB ALA A 29 -13.552 8.076 -0.484 1.00 0.00 C ATOM 0 H ALA A 29 -13.918 5.608 -0.568 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.657 7.889 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.596 9.146 -0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.317 7.913 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.778 7.622 -1.103 1.00 0.00 H new ATOM 377 N ALA A 30 -14.847 6.842 -3.152 1.00 0.00 N ATOM 378 CA ALA A 30 -15.072 7.017 -4.583 1.00 0.00 C ATOM 379 C ALA A 30 -16.522 6.739 -4.972 1.00 0.00 C ATOM 380 O ALA A 30 -17.090 7.437 -5.810 1.00 0.00 O ATOM 381 CB ALA A 30 -14.134 6.118 -5.374 1.00 0.00 C ATOM 0 H ALA A 30 -14.330 5.997 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.863 8.059 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.311 6.257 -6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.101 6.375 -5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.318 5.077 -5.108 1.00 0.00 H new ATOM 387 N ALA A 31 -17.118 5.725 -4.354 1.00 0.00 N ATOM 388 CA ALA A 31 -18.480 5.314 -4.687 1.00 0.00 C ATOM 389 C ALA A 31 -19.521 6.174 -3.985 1.00 0.00 C ATOM 390 O ALA A 31 -20.725 5.988 -4.168 1.00 0.00 O ATOM 391 CB ALA A 31 -18.687 3.848 -4.346 1.00 0.00 C ATOM 0 H ALA A 31 -16.680 5.171 -3.618 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.611 5.453 -5.760 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.706 3.556 -4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.983 3.239 -4.914 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.520 3.695 -3.280 1.00 0.00 H new ATOM 397 N ALA A 32 -19.051 7.127 -3.207 1.00 0.00 N ATOM 398 CA ALA A 32 -19.931 7.996 -2.445 1.00 0.00 C ATOM 399 C ALA A 32 -20.273 9.249 -3.237 1.00 0.00 C ATOM 400 O ALA A 32 -19.404 10.075 -3.527 1.00 0.00 O ATOM 401 CB ALA A 32 -19.287 8.364 -1.120 1.00 0.00 C ATOM 0 H ALA A 32 -18.057 7.322 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.858 7.458 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.957 9.015 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.095 7.458 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.346 8.883 -1.304 1.00 0.00 H new ATOM 407 N ALA A 33 -21.540 9.383 -3.594 1.00 0.00 N ATOM 408 CA ALA A 33 -22.003 10.540 -4.343 1.00 0.00 C ATOM 409 C ALA A 33 -22.370 11.674 -3.398 1.00 0.00 C ATOM 410 O ALA A 33 -23.162 11.484 -2.473 1.00 0.00 O ATOM 411 CB ALA A 33 -23.191 10.173 -5.219 1.00 0.00 C ATOM 0 H ALA A 33 -22.268 8.703 -3.376 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.192 10.876 -4.989 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.522 11.053 -5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -22.898 9.393 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -24.006 9.810 -4.593 1.00 0.00 H new ATOM 417 N ALA A 34 -21.774 12.843 -3.631 1.00 0.00 N ATOM 418 CA ALA A 34 -22.009 14.035 -2.814 1.00 0.00 C ATOM 419 C ALA A 34 -21.531 13.821 -1.379 1.00 0.00 C ATOM 420 O ALA A 34 -22.089 14.378 -0.431 1.00 0.00 O ATOM 421 CB ALA A 34 -23.478 14.443 -2.839 1.00 0.00 C ATOM 0 H ALA A 34 -21.113 12.991 -4.393 1.00 0.00 H new ATOM 0 HA ALA A 34 -21.428 14.849 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -23.620 15.331 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.778 14.661 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.088 13.629 -2.448 1.00 0.00 H new ATOM 427 N ALA A 35 -20.492 13.014 -1.230 1.00 0.00 N ATOM 428 CA ALA A 35 -19.934 12.714 0.078 1.00 0.00 C ATOM 429 C ALA A 35 -18.417 12.788 0.033 1.00 0.00 C ATOM 430 O ALA A 35 -17.837 12.413 -1.009 1.00 0.00 O ATOM 431 CB ALA A 35 -20.390 11.339 0.544 1.00 0.00 C ATOM 432 OXT ALA A 35 -17.810 13.232 1.031 1.00 0.00 O ATOM 0 H ALA A 35 -20.016 12.553 -2.005 1.00 0.00 H new ATOM 0 HA ALA A 35 -20.294 13.456 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.964 11.128 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.478 11.319 0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.055 10.584 -0.167 1.00 0.00 H new TER 438 ALA A 35