USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 168 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00637 X(o=-0.0064,f=-0.22) USER MOD Single : A 3 THR OG1 : rot 64:sc= 0.113 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -139:sc=-0.00735 (180deg=-1.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.754 -20.597 -1.918 1.00 0.00 N ATOM 2 CA LYS A 1 3.389 -21.095 -1.947 1.00 0.00 C ATOM 3 C LYS A 1 2.427 -19.949 -1.624 1.00 0.00 C ATOM 4 O LYS A 1 1.954 -19.259 -2.524 1.00 0.00 O ATOM 5 CB LYS A 1 3.239 -22.303 -1.020 1.00 0.00 C ATOM 6 CG LYS A 1 3.028 -23.587 -1.824 1.00 0.00 C ATOM 7 CD LYS A 1 3.072 -24.817 -0.915 1.00 0.00 C ATOM 8 CE LYS A 1 3.656 -26.024 -1.651 1.00 0.00 C ATOM 9 NZ LYS A 1 2.693 -27.147 -1.654 1.00 0.00 N ATOM 0 H1 LYS A 1 5.411 -21.373 -2.137 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.863 -19.841 -2.624 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.966 -20.220 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 1 3.135 -21.455 -2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.128 -22.401 -0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.395 -22.148 -0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.068 -23.545 -2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.797 -23.670 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.673 -24.599 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.066 -25.051 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.904 -25.747 -2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.584 -26.335 -1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.106 -27.957 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.477 -27.422 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.818 -26.852 -2.132 1.00 0.00 H new ATOM 19 N ASN A 2 2.166 -19.784 -0.336 1.00 0.00 N ATOM 20 CA ASN A 2 1.269 -18.734 0.118 1.00 0.00 C ATOM 21 C ASN A 2 2.083 -17.485 0.457 1.00 0.00 C ATOM 22 O ASN A 2 2.668 -17.394 1.536 1.00 0.00 O ATOM 23 CB ASN A 2 0.513 -19.162 1.377 1.00 0.00 C ATOM 24 CG ASN A 2 -0.352 -20.396 1.106 1.00 0.00 C ATOM 25 OD1 ASN A 2 -1.018 -20.508 0.090 1.00 0.00 O ATOM 26 ND2 ASN A 2 -0.301 -21.313 2.068 1.00 0.00 N ATOM 0 H ASN A 2 2.560 -20.360 0.408 1.00 0.00 H new ATOM 0 HA ASN A 2 0.555 -18.532 -0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.223 -19.379 2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.116 -18.342 1.724 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.841 -22.174 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.278 -21.155 2.893 1.00 0.00 H new ATOM 32 N THR A 3 2.096 -16.553 -0.485 1.00 0.00 N ATOM 33 CA THR A 3 2.830 -15.311 -0.299 1.00 0.00 C ATOM 34 C THR A 3 2.162 -14.177 -1.077 1.00 0.00 C ATOM 35 O THR A 3 2.770 -13.592 -1.973 1.00 0.00 O ATOM 36 CB THR A 3 4.283 -15.556 -0.707 1.00 0.00 C ATOM 37 OG1 THR A 3 4.191 -16.046 -2.043 1.00 0.00 O ATOM 38 CG2 THR A 3 4.924 -16.708 0.069 1.00 0.00 C ATOM 0 H THR A 3 1.611 -16.632 -1.379 1.00 0.00 H new ATOM 0 HA THR A 3 2.820 -14.996 0.745 1.00 0.00 H new ATOM 0 HB THR A 3 4.862 -14.646 -0.549 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.809 -15.352 -2.620 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.955 -16.839 -0.260 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.909 -16.481 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.365 -17.626 -0.115 1.00 0.00 H new ATOM 46 N ALA A 4 0.921 -13.897 -0.707 1.00 0.00 N ATOM 47 CA ALA A 4 0.164 -12.843 -1.359 1.00 0.00 C ATOM 48 C ALA A 4 0.495 -11.502 -0.700 1.00 0.00 C ATOM 49 O ALA A 4 0.399 -10.453 -1.336 1.00 0.00 O ATOM 50 CB ALA A 4 -1.329 -13.171 -1.296 1.00 0.00 C ATOM 0 H ALA A 4 0.421 -14.383 0.037 1.00 0.00 H new ATOM 0 HA ALA A 4 0.437 -12.770 -2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.896 -12.379 -1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.515 -14.118 -1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.641 -13.250 -0.254 1.00 0.00 H new ATOM 56 N GLY A 5 0.876 -11.579 0.566 1.00 0.00 N ATOM 57 CA GLY A 5 1.221 -10.385 1.318 1.00 0.00 C ATOM 58 C GLY A 5 2.642 -9.920 0.988 1.00 0.00 C ATOM 59 O GLY A 5 2.942 -8.731 1.064 1.00 0.00 O ATOM 0 H GLY A 5 0.953 -12.450 1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.512 -9.589 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.140 -10.587 2.386 1.00 0.00 H new ATOM 63 N GLU A 6 3.478 -10.885 0.631 1.00 0.00 N ATOM 64 CA GLU A 6 4.858 -10.589 0.289 1.00 0.00 C ATOM 65 C GLU A 6 4.917 -9.558 -0.838 1.00 0.00 C ATOM 66 O GLU A 6 5.953 -8.930 -1.057 1.00 0.00 O ATOM 67 CB GLU A 6 5.612 -11.864 -0.093 1.00 0.00 C ATOM 68 CG GLU A 6 7.039 -11.845 0.461 1.00 0.00 C ATOM 69 CD GLU A 6 8.023 -11.303 -0.577 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.981 -11.714 -1.746 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.856 -10.423 -0.131 1.00 0.00 O ATOM 0 H GLU A 6 3.226 -11.871 0.571 1.00 0.00 H new ATOM 0 HA GLU A 6 5.347 -10.165 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.080 -12.734 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.641 -11.962 -1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.076 -11.228 1.359 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.333 -12.853 0.754 1.00 0.00 H new ATOM 77 N MET A 7 3.793 -9.412 -1.524 1.00 0.00 N ATOM 78 CA MET A 7 3.704 -8.466 -2.623 1.00 0.00 C ATOM 79 C MET A 7 2.974 -7.192 -2.193 1.00 0.00 C ATOM 80 O MET A 7 3.589 -6.135 -2.063 1.00 0.00 O ATOM 81 CB MET A 7 2.957 -9.112 -3.793 1.00 0.00 C ATOM 82 CG MET A 7 3.897 -9.985 -4.628 1.00 0.00 C ATOM 83 SD MET A 7 2.952 -10.975 -5.774 1.00 0.00 S ATOM 84 CE MET A 7 4.250 -12.007 -6.434 1.00 0.00 C ATOM 0 H MET A 7 2.936 -9.933 -1.340 1.00 0.00 H new ATOM 0 HA MET A 7 4.715 -8.197 -2.929 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.134 -9.717 -3.414 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.520 -8.337 -4.422 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.602 -9.357 -5.172 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.484 -10.631 -3.975 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.831 -12.692 -7.172 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.007 -11.382 -6.908 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.706 -12.579 -5.626 1.00 0.00 H new ATOM 92 N ALA A 8 1.674 -7.335 -1.984 1.00 0.00 N ATOM 93 CA ALA A 8 0.854 -6.209 -1.571 1.00 0.00 C ATOM 94 C ALA A 8 1.412 -5.626 -0.271 1.00 0.00 C ATOM 95 O ALA A 8 1.101 -4.493 0.089 1.00 0.00 O ATOM 96 CB ALA A 8 -0.601 -6.660 -1.430 1.00 0.00 C ATOM 0 H ALA A 8 1.168 -8.214 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 8 0.879 -5.421 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.216 -5.815 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.959 -7.037 -2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.666 -7.450 -0.682 1.00 0.00 H new ATOM 102 N GLY A 9 2.227 -6.429 0.397 1.00 0.00 N ATOM 103 CA GLY A 9 2.832 -6.008 1.649 1.00 0.00 C ATOM 104 C GLY A 9 3.756 -4.808 1.435 1.00 0.00 C ATOM 105 O GLY A 9 3.927 -3.984 2.332 1.00 0.00 O ATOM 0 H GLY A 9 2.483 -7.369 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.052 -5.748 2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.397 -6.834 2.080 1.00 0.00 H new ATOM 109 N ALA A 10 4.330 -4.749 0.243 1.00 0.00 N ATOM 110 CA ALA A 10 5.233 -3.663 -0.101 1.00 0.00 C ATOM 111 C ALA A 10 4.432 -2.515 -0.720 1.00 0.00 C ATOM 112 O ALA A 10 4.901 -1.379 -0.762 1.00 0.00 O ATOM 113 CB ALA A 10 6.324 -4.184 -1.039 1.00 0.00 C ATOM 0 H ALA A 10 4.188 -5.436 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 10 5.726 -3.277 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.001 -3.370 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.883 -4.977 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.866 -4.577 -1.947 1.00 0.00 H new ATOM 119 N PHE A 11 3.237 -2.852 -1.182 1.00 0.00 N ATOM 120 CA PHE A 11 2.367 -1.864 -1.796 1.00 0.00 C ATOM 121 C PHE A 11 1.781 -0.920 -0.743 1.00 0.00 C ATOM 122 O PHE A 11 1.769 0.296 -0.933 1.00 0.00 O ATOM 123 CB PHE A 11 1.225 -2.629 -2.468 1.00 0.00 C ATOM 124 CG PHE A 11 -0.054 -1.808 -2.644 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.079 -0.766 -3.519 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.168 -2.121 -1.929 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.266 -0.006 -3.682 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.355 -1.360 -2.094 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.379 -0.318 -2.967 1.00 0.00 C ATOM 0 H PHE A 11 2.851 -3.795 -1.143 1.00 0.00 H new ATOM 0 HA PHE A 11 2.931 -1.264 -2.510 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.559 -2.976 -3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.997 -3.515 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.804 -0.518 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.149 -2.949 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.285 0.822 -4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.239 -1.609 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.282 0.261 -3.092 1.00 0.00 H new ATOM 138 N VAL A 12 1.311 -1.515 0.343 1.00 0.00 N ATOM 139 CA VAL A 12 0.726 -0.741 1.426 1.00 0.00 C ATOM 140 C VAL A 12 1.551 0.528 1.644 1.00 0.00 C ATOM 141 O VAL A 12 0.996 1.611 1.821 1.00 0.00 O ATOM 142 CB VAL A 12 0.613 -1.605 2.684 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.733 -2.330 2.732 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.774 -2.597 2.772 1.00 0.00 C ATOM 0 H VAL A 12 1.323 -2.523 0.497 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.287 -0.429 1.170 1.00 0.00 H new ATOM 0 HB VAL A 12 0.669 -0.946 3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.787 -2.937 3.636 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.541 -1.598 2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.832 -2.973 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.671 -3.199 3.675 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.763 -3.248 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.717 -2.051 2.806 1.00 0.00 H new ATOM 154 N ALA A 13 2.864 0.353 1.624 1.00 0.00 N ATOM 155 CA ALA A 13 3.771 1.471 1.818 1.00 0.00 C ATOM 156 C ALA A 13 3.779 2.340 0.560 1.00 0.00 C ATOM 157 O ALA A 13 3.514 3.539 0.628 1.00 0.00 O ATOM 158 CB ALA A 13 5.164 0.943 2.170 1.00 0.00 C ATOM 0 H ALA A 13 3.321 -0.547 1.476 1.00 0.00 H new ATOM 0 HA ALA A 13 3.439 2.095 2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.845 1.782 2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.110 0.356 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.531 0.315 1.358 1.00 0.00 H new ATOM 164 N VAL A 14 4.085 1.702 -0.559 1.00 0.00 N ATOM 165 CA VAL A 14 4.130 2.402 -1.832 1.00 0.00 C ATOM 166 C VAL A 14 2.879 3.270 -1.977 1.00 0.00 C ATOM 167 O VAL A 14 2.885 4.258 -2.709 1.00 0.00 O ATOM 168 CB VAL A 14 4.297 1.400 -2.976 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.113 2.081 -4.333 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.653 0.697 -2.895 1.00 0.00 C ATOM 0 H VAL A 14 4.304 0.707 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 14 4.993 3.066 -1.871 1.00 0.00 H new ATOM 0 HB VAL A 14 3.520 0.642 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.237 1.346 -5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.114 2.513 -4.391 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.857 2.869 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.746 -0.010 -3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.451 1.437 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.730 0.162 -1.948 1.00 0.00 H new ATOM 180 N PHE A 15 1.835 2.871 -1.265 1.00 0.00 N ATOM 181 CA PHE A 15 0.578 3.600 -1.304 1.00 0.00 C ATOM 182 C PHE A 15 0.575 4.741 -0.285 1.00 0.00 C ATOM 183 O PHE A 15 0.201 5.867 -0.610 1.00 0.00 O ATOM 184 CB PHE A 15 -0.527 2.605 -0.943 1.00 0.00 C ATOM 185 CG PHE A 15 -1.874 3.260 -0.629 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.485 4.039 -1.562 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.460 3.063 0.582 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.735 4.646 -1.270 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.710 3.669 0.874 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.322 4.448 -0.059 1.00 0.00 C ATOM 0 H PHE A 15 1.834 2.052 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 15 0.428 4.032 -2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.658 1.907 -1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.208 2.021 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.020 4.196 -2.524 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.974 2.445 1.322 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.220 5.265 -2.010 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.175 3.512 1.836 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.273 4.909 0.162 1.00 0.00 H new ATOM 199 N LEU A 16 0.994 4.410 0.927 1.00 0.00 N ATOM 200 CA LEU A 16 1.043 5.394 1.996 1.00 0.00 C ATOM 201 C LEU A 16 2.110 6.441 1.670 1.00 0.00 C ATOM 202 O LEU A 16 1.900 7.633 1.886 1.00 0.00 O ATOM 203 CB LEU A 16 1.248 4.706 3.348 1.00 0.00 C ATOM 204 CG LEU A 16 2.134 5.449 4.350 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.398 6.648 4.948 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.654 4.498 5.431 1.00 0.00 C ATOM 0 H LEU A 16 1.303 3.475 1.193 1.00 0.00 H new ATOM 0 HA LEU A 16 0.092 5.921 2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.271 4.547 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.681 3.721 3.171 1.00 0.00 H new ATOM 0 HG LEU A 16 3.002 5.837 3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.050 7.159 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.118 7.337 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.501 6.304 5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.281 5.051 6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.811 4.060 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.240 3.705 4.967 1.00 0.00 H new ATOM 217 N LEU A 17 3.232 5.956 1.158 1.00 0.00 N ATOM 218 CA LEU A 17 4.332 6.836 0.800 1.00 0.00 C ATOM 219 C LEU A 17 3.961 7.626 -0.457 1.00 0.00 C ATOM 220 O LEU A 17 4.518 8.692 -0.710 1.00 0.00 O ATOM 221 CB LEU A 17 5.631 6.040 0.665 1.00 0.00 C ATOM 222 CG LEU A 17 5.871 5.372 -0.691 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.381 6.386 -1.719 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.811 4.173 -0.553 1.00 0.00 C ATOM 0 H LEU A 17 3.403 4.966 0.983 1.00 0.00 H new ATOM 0 HA LEU A 17 4.511 7.564 1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.467 6.709 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.643 5.268 1.435 1.00 0.00 H new ATOM 0 HG LEU A 17 4.918 4.992 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.544 5.886 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.643 7.178 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.320 6.817 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.965 3.717 -1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.769 4.506 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.370 3.441 0.124 1.00 0.00 H new ATOM 235 N ALA A 18 3.022 7.071 -1.209 1.00 0.00 N ATOM 236 CA ALA A 18 2.570 7.711 -2.433 1.00 0.00 C ATOM 237 C ALA A 18 1.482 8.733 -2.098 1.00 0.00 C ATOM 238 O ALA A 18 1.176 9.607 -2.906 1.00 0.00 O ATOM 239 CB ALA A 18 2.084 6.644 -3.417 1.00 0.00 C ATOM 0 H ALA A 18 2.562 6.186 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 18 3.390 8.247 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.745 7.123 -4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.902 5.960 -3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.259 6.088 -2.972 1.00 0.00 H new ATOM 245 N MET A 19 0.927 8.588 -0.903 1.00 0.00 N ATOM 246 CA MET A 19 -0.121 9.488 -0.450 1.00 0.00 C ATOM 247 C MET A 19 0.450 10.867 -0.113 1.00 0.00 C ATOM 248 O MET A 19 -0.225 11.881 -0.288 1.00 0.00 O ATOM 249 CB MET A 19 -0.799 8.900 0.788 1.00 0.00 C ATOM 250 CG MET A 19 -2.322 8.954 0.657 1.00 0.00 C ATOM 251 SD MET A 19 -3.040 9.643 2.138 1.00 0.00 S ATOM 252 CE MET A 19 -4.578 10.263 1.480 1.00 0.00 C ATOM 0 H MET A 19 1.183 7.861 -0.235 1.00 0.00 H new ATOM 0 HA MET A 19 -0.849 9.603 -1.253 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.479 7.867 0.926 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.487 9.452 1.675 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.599 9.559 -0.206 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.716 7.952 0.484 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.154 10.729 2.279 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.371 11.000 0.705 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.150 9.439 1.054 1.00 0.00 H new ATOM 260 N PHE A 20 1.686 10.861 0.362 1.00 0.00 N ATOM 261 CA PHE A 20 2.355 12.100 0.724 1.00 0.00 C ATOM 262 C PHE A 20 2.268 13.122 -0.411 1.00 0.00 C ATOM 263 O PHE A 20 1.797 14.240 -0.209 1.00 0.00 O ATOM 264 CB PHE A 20 3.825 11.758 0.977 1.00 0.00 C ATOM 265 CG PHE A 20 4.095 11.150 2.354 1.00 0.00 C ATOM 266 CD1 PHE A 20 3.822 9.838 2.584 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.608 11.921 3.350 1.00 0.00 C ATOM 268 CE1 PHE A 20 4.073 9.273 3.862 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.858 11.358 4.628 1.00 0.00 C ATOM 270 CZ PHE A 20 4.586 10.045 4.857 1.00 0.00 C ATOM 0 H PHE A 20 2.243 10.018 0.505 1.00 0.00 H new ATOM 0 HA PHE A 20 1.882 12.535 1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.162 11.060 0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.422 12.663 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.414 9.225 1.794 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.825 12.963 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.857 8.231 4.044 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.264 11.972 5.419 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.778 9.616 5.829 1.00 0.00 H new ATOM 279 N TYR A 21 2.731 12.702 -1.579 1.00 0.00 N ATOM 280 CA TYR A 21 2.711 13.567 -2.746 1.00 0.00 C ATOM 281 C TYR A 21 1.410 14.368 -2.813 1.00 0.00 C ATOM 282 O TYR A 21 1.387 15.479 -3.343 1.00 0.00 O ATOM 283 CB TYR A 21 2.789 12.638 -3.961 1.00 0.00 C ATOM 284 CG TYR A 21 4.076 11.814 -4.033 1.00 0.00 C ATOM 285 CD1 TYR A 21 4.147 10.590 -3.400 1.00 0.00 C ATOM 286 CD2 TYR A 21 5.164 12.295 -4.732 1.00 0.00 C ATOM 287 CE1 TYR A 21 5.358 9.813 -3.468 1.00 0.00 C ATOM 288 CE2 TYR A 21 6.375 11.518 -4.799 1.00 0.00 C ATOM 289 CZ TYR A 21 6.412 10.316 -4.164 1.00 0.00 C ATOM 290 OH TYR A 21 7.556 9.582 -4.229 1.00 0.00 O ATOM 0 H TYR A 21 3.122 11.774 -1.742 1.00 0.00 H new ATOM 0 HA TYR A 21 3.536 14.279 -2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.936 11.960 -3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.701 13.235 -4.868 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.295 10.214 -2.854 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.108 13.253 -5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.427 8.853 -2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.235 11.882 -5.342 1.00 0.00 H new ATOM 0 HH TYR A 21 8.224 10.064 -4.760 1.00 0.00 H new ATOM 299 N GLU A 22 0.359 13.774 -2.270 1.00 0.00 N ATOM 300 CA GLU A 22 -0.944 14.419 -2.261 1.00 0.00 C ATOM 301 C GLU A 22 -1.233 15.014 -0.882 1.00 0.00 C ATOM 302 O GLU A 22 -1.429 16.221 -0.750 1.00 0.00 O ATOM 303 CB GLU A 22 -2.043 13.441 -2.679 1.00 0.00 C ATOM 304 CG GLU A 22 -2.473 13.682 -4.127 1.00 0.00 C ATOM 305 CD GLU A 22 -3.783 12.957 -4.439 1.00 0.00 C ATOM 306 OE1 GLU A 22 -4.758 13.595 -4.864 1.00 0.00 O ATOM 307 OE2 GLU A 22 -3.767 11.685 -4.226 1.00 0.00 O ATOM 0 H GLU A 22 0.382 12.853 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.931 15.231 -2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.685 12.418 -2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.903 13.551 -2.018 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.595 14.751 -4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.692 13.336 -4.804 1.00 0.00 H new ATOM 313 N GLY A 23 -1.251 14.137 0.112 1.00 0.00 N ATOM 314 CA GLY A 23 -1.513 14.560 1.478 1.00 0.00 C ATOM 315 C GLY A 23 -2.672 15.557 1.530 1.00 0.00 C ATOM 316 O GLY A 23 -2.751 16.377 2.444 1.00 0.00 O ATOM 0 H GLY A 23 -1.089 13.136 -0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.748 13.691 2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.617 15.016 1.900 1.00 0.00 H new ATOM 320 N LEU A 24 -3.544 15.454 0.537 1.00 0.00 N ATOM 321 CA LEU A 24 -4.696 16.338 0.459 1.00 0.00 C ATOM 322 C LEU A 24 -5.898 15.659 1.120 1.00 0.00 C ATOM 323 O LEU A 24 -5.782 14.551 1.639 1.00 0.00 O ATOM 324 CB LEU A 24 -4.948 16.761 -0.989 1.00 0.00 C ATOM 325 CG LEU A 24 -3.794 17.483 -1.688 1.00 0.00 C ATOM 326 CD1 LEU A 24 -3.126 16.576 -2.723 1.00 0.00 C ATOM 327 CD2 LEU A 24 -4.265 18.804 -2.301 1.00 0.00 C ATOM 0 H LEU A 24 -3.476 14.773 -0.219 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.508 17.261 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.198 15.872 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.823 17.411 -1.010 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.040 17.726 -0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.309 17.114 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.734 15.687 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.858 16.280 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.426 19.297 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.048 18.607 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.657 19.450 -1.516 1.00 0.00 H new ATOM 338 N LYS A 25 -7.025 16.355 1.078 1.00 0.00 N ATOM 339 CA LYS A 25 -8.247 15.835 1.667 1.00 0.00 C ATOM 340 C LYS A 25 -8.368 14.344 1.346 1.00 0.00 C ATOM 341 O LYS A 25 -9.369 13.712 1.682 1.00 0.00 O ATOM 342 CB LYS A 25 -9.453 16.661 1.216 1.00 0.00 C ATOM 343 CG LYS A 25 -9.788 16.387 -0.251 1.00 0.00 C ATOM 344 CD LYS A 25 -9.319 17.536 -1.145 1.00 0.00 C ATOM 345 CE LYS A 25 -8.929 17.026 -2.534 1.00 0.00 C ATOM 346 NZ LYS A 25 -7.678 17.672 -2.991 1.00 0.00 N ATOM 0 H LYS A 25 -7.117 17.274 0.645 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.216 15.926 2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.315 16.423 1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.243 17.722 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.314 15.458 -0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.864 16.251 -0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.112 18.278 -1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.467 18.035 -0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.798 15.944 -2.507 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.732 17.232 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.760 17.912 -4.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.514 18.539 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.880 17.019 -2.854 1.00 0.00 H new TER 356 LYS A 25