USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 169 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 34:sc= 1.23 USER MOD Single : A 7 GLN : amide:sc= -0.302 X(o=-0.3,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.007 -0.051 3.754 1.00 0.00 N ATOM 2 CA TYR A 1 -17.032 -0.732 2.906 1.00 0.00 C ATOM 3 C TYR A 1 -15.637 -0.214 3.166 1.00 0.00 C ATOM 4 O TYR A 1 -15.374 0.993 3.168 1.00 0.00 O ATOM 5 CB TYR A 1 -17.359 -0.515 1.400 1.00 0.00 C ATOM 6 CG TYR A 1 -16.470 -1.239 0.382 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.664 -2.595 0.104 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.464 -0.534 -0.284 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.846 -3.241 -0.821 1.00 0.00 C ATOM 10 CE2 TYR A 1 -14.648 -1.181 -1.207 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.839 -2.535 -1.471 1.00 0.00 C ATOM 12 OH TYR A 1 -14.039 -3.172 -2.377 1.00 0.00 O ATOM 0 H1 TYR A 1 -18.958 -0.423 3.558 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.771 -0.214 4.754 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.987 0.970 3.555 1.00 0.00 H new ATOM 0 HA TYR A 1 -17.083 -1.794 3.147 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.390 -0.825 1.230 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.309 0.554 1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -17.448 -3.142 0.606 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.319 0.517 -0.082 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.994 -4.290 -1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -13.869 -0.635 -1.717 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.387 -2.537 -2.741 1.00 0.00 H new ATOM 24 N SER A 2 -14.715 -1.130 3.398 1.00 0.00 N ATOM 25 CA SER A 2 -13.350 -0.782 3.780 1.00 0.00 C ATOM 26 C SER A 2 -12.375 -1.082 2.666 1.00 0.00 C ATOM 27 O SER A 2 -11.852 -2.193 2.537 1.00 0.00 O ATOM 28 CB SER A 2 -12.949 -1.500 5.094 1.00 0.00 C ATOM 29 OG SER A 2 -11.899 -0.831 5.800 1.00 0.00 O ATOM 0 H SER A 2 -14.885 -2.133 3.329 1.00 0.00 H new ATOM 0 HA SER A 2 -13.313 0.292 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.823 -1.576 5.741 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.633 -2.518 4.864 1.00 0.00 H new ATOM 0 HG SER A 2 -11.989 0.137 5.680 1.00 0.00 H new ATOM 35 N ASP A 3 -12.108 -0.084 1.846 1.00 0.00 N ATOM 36 CA ASP A 3 -11.105 -0.191 0.788 1.00 0.00 C ATOM 37 C ASP A 3 -9.793 0.428 1.208 1.00 0.00 C ATOM 38 O ASP A 3 -9.099 1.082 0.423 1.00 0.00 O ATOM 39 CB ASP A 3 -11.643 0.435 -0.526 1.00 0.00 C ATOM 40 CG ASP A 3 -11.526 1.960 -0.660 1.00 0.00 C ATOM 41 OD1 ASP A 3 -11.912 2.737 0.201 1.00 0.00 O ATOM 42 OD2 ASP A 3 -10.932 2.345 -1.830 1.00 0.00 O ATOM 0 H ASP A 3 -12.574 0.822 1.888 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.909 -1.247 0.603 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.114 -0.022 -1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.694 0.164 -0.627 1.00 0.00 H new ATOM 47 N GLU A 4 -9.424 0.215 2.456 1.00 0.00 N ATOM 48 CA GLU A 4 -8.155 0.712 2.984 1.00 0.00 C ATOM 49 C GLU A 4 -7.100 -0.368 3.007 1.00 0.00 C ATOM 50 O GLU A 4 -5.892 -0.097 3.008 1.00 0.00 O ATOM 51 CB GLU A 4 -8.393 1.291 4.408 1.00 0.00 C ATOM 52 CG GLU A 4 -9.288 2.569 4.521 1.00 0.00 C ATOM 53 CD GLU A 4 -10.802 2.396 4.664 1.00 0.00 C ATOM 54 OE1 GLU A 4 -11.319 1.792 5.594 1.00 0.00 O ATOM 55 OE2 GLU A 4 -11.517 2.979 3.662 1.00 0.00 O ATOM 0 H GLU A 4 -9.985 -0.302 3.133 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.783 1.499 2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.843 0.509 5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.421 1.519 4.846 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.938 3.142 5.380 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.107 3.178 3.636 1.00 0.00 H new ATOM 63 N LEU A 5 -7.529 -1.616 3.045 1.00 0.00 N ATOM 64 CA LEU A 5 -6.613 -2.750 2.965 1.00 0.00 C ATOM 65 C LEU A 5 -5.805 -2.707 1.690 1.00 0.00 C ATOM 66 O LEU A 5 -4.618 -3.050 1.657 1.00 0.00 O ATOM 67 CB LEU A 5 -7.391 -4.092 3.083 1.00 0.00 C ATOM 68 CG LEU A 5 -6.867 -5.154 4.087 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.847 -6.333 4.168 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.464 -5.671 3.725 1.00 0.00 C ATOM 0 H LEU A 5 -8.512 -1.876 3.131 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.918 -2.683 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.421 -3.858 3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.416 -4.551 2.095 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.792 -4.663 5.057 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.470 -7.072 4.875 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.820 -5.975 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.948 -6.791 3.184 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.148 -6.411 4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.489 -6.130 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.760 -4.839 3.721 1.00 0.00 H new ATOM 82 N ARG A 6 -6.443 -2.299 0.610 1.00 0.00 N ATOM 83 CA ARG A 6 -5.785 -2.190 -0.691 1.00 0.00 C ATOM 84 C ARG A 6 -4.826 -1.025 -0.740 1.00 0.00 C ATOM 85 O ARG A 6 -3.906 -0.976 -1.568 1.00 0.00 O ATOM 86 CB ARG A 6 -6.877 -2.067 -1.792 1.00 0.00 C ATOM 87 CG ARG A 6 -7.891 -3.241 -1.836 1.00 0.00 C ATOM 88 CD ARG A 6 -8.204 -3.694 -3.268 1.00 0.00 C ATOM 89 NE ARG A 6 -9.136 -2.710 -3.876 1.00 0.00 N ATOM 90 CZ ARG A 6 -9.269 -2.475 -5.174 1.00 0.00 C ATOM 91 NH1 ARG A 6 -8.595 -3.087 -6.103 1.00 0.00 N ATOM 92 NH2 ARG A 6 -10.122 -1.582 -5.532 1.00 0.00 N ATOM 0 H ARG A 6 -7.428 -2.033 0.602 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.188 -3.086 -0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.425 -1.137 -1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.387 -1.992 -2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.491 -4.083 -1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.815 -2.937 -1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.287 -3.761 -3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.652 -4.688 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.723 -2.169 -3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.911 -3.800 -5.851 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.751 -2.854 -7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.666 -1.085 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.255 -1.371 -6.521 1.00 0.00 H new ATOM 106 N GLN A 7 -5.028 -0.053 0.129 1.00 0.00 N ATOM 107 CA GLN A 7 -4.104 1.071 0.258 1.00 0.00 C ATOM 108 C GLN A 7 -2.794 0.622 0.862 1.00 0.00 C ATOM 109 O GLN A 7 -1.707 1.061 0.475 1.00 0.00 O ATOM 110 CB GLN A 7 -4.768 2.164 1.124 1.00 0.00 C ATOM 111 CG GLN A 7 -6.040 2.848 0.522 1.00 0.00 C ATOM 112 CD GLN A 7 -6.414 4.263 0.979 1.00 0.00 C ATOM 113 OE1 GLN A 7 -7.581 4.608 1.075 1.00 0.00 O ATOM 114 NE2 GLN A 7 -5.474 5.121 1.286 1.00 0.00 N ATOM 0 H GLN A 7 -5.827 -0.014 0.762 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.883 1.477 -0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.038 1.723 2.083 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.027 2.937 1.326 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.917 2.874 -0.561 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.891 2.200 0.731 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.493 4.851 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.723 6.059 1.599 1.00 0.00 H new ATOM 123 N ARG A 8 -2.882 -0.283 1.819 1.00 0.00 N ATOM 124 CA ARG A 8 -1.701 -0.898 2.419 1.00 0.00 C ATOM 125 C ARG A 8 -1.020 -1.842 1.456 1.00 0.00 C ATOM 126 O ARG A 8 0.197 -2.060 1.510 1.00 0.00 O ATOM 127 CB ARG A 8 -2.127 -1.632 3.721 1.00 0.00 C ATOM 128 CG ARG A 8 -2.938 -0.766 4.722 1.00 0.00 C ATOM 129 CD ARG A 8 -3.742 -1.612 5.717 1.00 0.00 C ATOM 130 NE ARG A 8 -3.787 -0.891 7.015 1.00 0.00 N ATOM 131 CZ ARG A 8 -4.717 -0.019 7.380 1.00 0.00 C ATOM 132 NH1 ARG A 8 -5.704 0.361 6.624 1.00 0.00 N ATOM 133 NH2 ARG A 8 -4.631 0.480 8.562 1.00 0.00 N ATOM 0 H ARG A 8 -3.766 -0.615 2.204 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.975 -0.122 2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.723 -2.504 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.232 -2.000 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.256 -0.117 5.271 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.618 -0.119 4.169 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.751 -1.782 5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.280 -2.591 5.843 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.039 -1.083 7.682 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.799 -0.017 5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.383 1.037 6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.868 0.201 9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.326 1.154 8.883 1.00 0.00 H new ATOM 147 N LEU A 9 -1.792 -2.427 0.560 1.00 0.00 N ATOM 148 CA LEU A 9 -1.259 -3.332 -0.456 1.00 0.00 C ATOM 149 C LEU A 9 -0.346 -2.593 -1.407 1.00 0.00 C ATOM 150 O LEU A 9 0.718 -3.075 -1.807 1.00 0.00 O ATOM 151 CB LEU A 9 -2.419 -4.022 -1.229 1.00 0.00 C ATOM 152 CG LEU A 9 -2.867 -5.437 -0.776 1.00 0.00 C ATOM 153 CD1 LEU A 9 -4.388 -5.641 -0.877 1.00 0.00 C ATOM 154 CD2 LEU A 9 -2.146 -6.510 -1.605 1.00 0.00 C ATOM 0 H LEU A 9 -2.802 -2.293 0.511 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.672 -4.103 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.288 -3.366 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.128 -4.085 -2.278 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.597 -5.531 0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.643 -6.648 -0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.896 -4.913 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.705 -5.507 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.468 -7.499 -1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.389 -6.379 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.069 -6.415 -1.466 1.00 0.00 H new ATOM 166 N ALA A 10 -0.753 -1.390 -1.770 1.00 0.00 N ATOM 167 CA ALA A 10 0.030 -0.546 -2.670 1.00 0.00 C ATOM 168 C ALA A 10 0.734 0.569 -1.933 1.00 0.00 C ATOM 169 O ALA A 10 1.087 1.607 -2.512 1.00 0.00 O ATOM 170 CB ALA A 10 -0.927 -0.021 -3.757 1.00 0.00 C ATOM 0 H ALA A 10 -1.627 -0.969 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 10 0.830 -1.126 -3.131 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.377 0.615 -4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.357 -0.862 -4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.726 0.556 -3.291 1.00 0.00 H new ATOM 176 N ALA A 11 0.969 0.380 -0.649 1.00 0.00 N ATOM 177 CA ALA A 11 1.743 1.329 0.146 1.00 0.00 C ATOM 178 C ALA A 11 3.098 0.761 0.495 1.00 0.00 C ATOM 179 O ALA A 11 4.080 1.482 0.695 1.00 0.00 O ATOM 180 CB ALA A 11 0.910 1.688 1.389 1.00 0.00 C ATOM 0 H ALA A 11 0.634 -0.428 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 11 1.943 2.238 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.463 2.397 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.034 2.136 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.710 0.785 1.966 1.00 0.00 H new ATOM 186 N ARG A 12 3.167 -0.554 0.591 1.00 0.00 N ATOM 187 CA ARG A 12 4.428 -1.256 0.811 1.00 0.00 C ATOM 188 C ARG A 12 5.312 -1.189 -0.410 1.00 0.00 C ATOM 189 O ARG A 12 6.543 -1.132 -0.324 1.00 0.00 O ATOM 190 CB ARG A 12 4.115 -2.728 1.208 1.00 0.00 C ATOM 191 CG ARG A 12 5.352 -3.563 1.626 1.00 0.00 C ATOM 192 CD ARG A 12 5.834 -3.229 3.045 1.00 0.00 C ATOM 193 NE ARG A 12 6.708 -4.339 3.509 1.00 0.00 N ATOM 194 CZ ARG A 12 7.969 -4.532 3.149 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.641 -3.734 2.372 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.561 -5.580 3.602 1.00 0.00 N ATOM 0 H ARG A 12 2.356 -1.168 0.520 1.00 0.00 H new ATOM 0 HA ARG A 12 4.977 -0.774 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.401 -2.724 2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.628 -3.221 0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.107 -4.624 1.569 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.162 -3.385 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.381 -2.286 3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.984 -3.107 3.717 1.00 0.00 H new ATOM 0 HE ARG A 12 6.302 -5.010 4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.198 -2.895 1.997 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.610 -3.947 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.060 -6.225 4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.532 -5.767 3.350 1.00 0.00 H new ATOM 210 N LEU A 13 4.693 -1.211 -1.576 1.00 0.00 N ATOM 211 CA LEU A 13 5.419 -1.129 -2.840 1.00 0.00 C ATOM 212 C LEU A 13 6.103 0.210 -2.985 1.00 0.00 C ATOM 213 O LEU A 13 7.235 0.321 -3.466 1.00 0.00 O ATOM 214 CB LEU A 13 4.463 -1.396 -4.038 1.00 0.00 C ATOM 215 CG LEU A 13 5.073 -1.953 -5.352 1.00 0.00 C ATOM 216 CD1 LEU A 13 5.014 -0.887 -6.455 1.00 0.00 C ATOM 217 CD2 LEU A 13 6.522 -2.436 -5.178 1.00 0.00 C ATOM 0 H LEU A 13 3.681 -1.285 -1.679 1.00 0.00 H new ATOM 0 HA LEU A 13 6.190 -1.900 -2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.697 -2.096 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.958 -0.460 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 13 4.474 -2.819 -5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.445 -1.288 -7.372 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.976 -0.606 -6.634 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.579 -0.009 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.896 -2.815 -6.129 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.145 -1.605 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.553 -3.231 -4.433 1.00 0.00 H new ATOM 229 N GLU A 14 5.411 1.258 -2.580 1.00 0.00 N ATOM 230 CA GLU A 14 5.899 2.626 -2.736 1.00 0.00 C ATOM 231 C GLU A 14 7.054 2.899 -1.802 1.00 0.00 C ATOM 232 O GLU A 14 8.034 3.565 -2.148 1.00 0.00 O ATOM 233 CB GLU A 14 4.713 3.594 -2.461 1.00 0.00 C ATOM 234 CG GLU A 14 4.928 5.112 -2.767 1.00 0.00 C ATOM 235 CD GLU A 14 5.180 6.064 -1.595 1.00 0.00 C ATOM 236 OE1 GLU A 14 4.454 7.016 -1.343 1.00 0.00 O ATOM 237 OE2 GLU A 14 6.285 5.753 -0.864 1.00 0.00 O ATOM 0 H GLU A 14 4.496 1.191 -2.134 1.00 0.00 H new ATOM 0 HA GLU A 14 6.272 2.776 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.859 3.252 -3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.439 3.499 -1.410 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.773 5.196 -3.450 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.049 5.470 -3.302 1.00 0.00 H new ATOM 245 N ALA A 15 6.942 2.397 -0.585 1.00 0.00 N ATOM 246 CA ALA A 15 8.004 2.530 0.409 1.00 0.00 C ATOM 247 C ALA A 15 9.206 1.680 0.069 1.00 0.00 C ATOM 248 O ALA A 15 10.325 1.924 0.543 1.00 0.00 O ATOM 249 CB ALA A 15 7.400 2.175 1.781 1.00 0.00 C ATOM 0 H ALA A 15 6.121 1.889 -0.255 1.00 0.00 H new ATOM 0 HA ALA A 15 8.379 3.553 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.167 2.264 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.580 2.858 2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.024 1.152 1.759 1.00 0.00 H new ATOM 255 N LEU A 16 9.005 0.657 -0.739 1.00 0.00 N ATOM 256 CA LEU A 16 10.092 -0.225 -1.157 1.00 0.00 C ATOM 257 C LEU A 16 10.978 0.452 -2.174 1.00 0.00 C ATOM 258 O LEU A 16 12.208 0.332 -2.154 1.00 0.00 O ATOM 259 CB LEU A 16 9.523 -1.561 -1.714 1.00 0.00 C ATOM 260 CG LEU A 16 10.515 -2.716 -2.015 1.00 0.00 C ATOM 261 CD1 LEU A 16 9.883 -4.106 -1.828 1.00 0.00 C ATOM 262 CD2 LEU A 16 11.060 -2.585 -3.444 1.00 0.00 C ATOM 0 H LEU A 16 8.094 0.410 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 16 10.704 -0.451 -0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.788 -1.932 -1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.987 -1.335 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 16 11.328 -2.629 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.622 -4.875 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.545 -4.217 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.033 -4.213 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.755 -3.400 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.234 -2.629 -4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.579 -1.632 -3.550 1.00 0.00 H new ATOM 274 N LYS A 17 10.362 1.171 -3.094 1.00 0.00 N ATOM 275 CA LYS A 17 11.091 1.834 -4.172 1.00 0.00 C ATOM 276 C LYS A 17 11.888 3.003 -3.641 1.00 0.00 C ATOM 277 O LYS A 17 13.044 3.232 -4.009 1.00 0.00 O ATOM 278 CB LYS A 17 10.097 2.298 -5.272 1.00 0.00 C ATOM 279 CG LYS A 17 10.720 2.350 -6.689 1.00 0.00 C ATOM 280 CD LYS A 17 11.312 3.706 -7.083 1.00 0.00 C ATOM 281 CE LYS A 17 11.974 3.588 -8.462 1.00 0.00 C ATOM 282 NZ LYS A 17 12.215 4.936 -9.007 1.00 0.00 N ATOM 0 H LYS A 17 9.352 1.314 -3.120 1.00 0.00 H new ATOM 0 HA LYS A 17 11.793 1.124 -4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.241 1.623 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.719 3.287 -5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.504 1.595 -6.754 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.955 2.078 -7.417 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.530 4.465 -7.106 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.044 4.026 -6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.915 3.043 -8.380 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.334 3.020 -9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.664 4.857 -9.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.310 5.440 -9.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.841 5.463 -8.366 1.00 0.00 H new ATOM 296 N GLU A 18 11.266 3.768 -2.763 1.00 0.00 N ATOM 297 CA GLU A 18 11.921 4.908 -2.127 1.00 0.00 C ATOM 298 C GLU A 18 13.021 4.456 -1.196 1.00 0.00 C ATOM 299 O GLU A 18 14.060 5.108 -1.048 1.00 0.00 O ATOM 300 CB GLU A 18 10.844 5.734 -1.369 1.00 0.00 C ATOM 301 CG GLU A 18 9.721 6.406 -2.227 1.00 0.00 C ATOM 302 CD GLU A 18 9.910 7.861 -2.662 1.00 0.00 C ATOM 303 OE1 GLU A 18 8.973 8.614 -2.892 1.00 0.00 O ATOM 304 OE2 GLU A 18 11.215 8.237 -2.768 1.00 0.00 O ATOM 0 H GLU A 18 10.300 3.623 -2.469 1.00 0.00 H new ATOM 0 HA GLU A 18 12.391 5.532 -2.887 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.366 5.078 -0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.353 6.517 -0.807 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.586 5.805 -3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.791 6.347 -1.662 1.00 0.00 H new ATOM 312 N ASN A 19 12.801 3.333 -0.538 1.00 0.00 N ATOM 313 CA ASN A 19 13.730 2.832 0.471 1.00 0.00 C ATOM 314 C ASN A 19 14.525 1.662 -0.056 1.00 0.00 C ATOM 315 O ASN A 19 14.840 0.708 0.663 1.00 0.00 O ATOM 316 CB ASN A 19 12.938 2.428 1.749 1.00 0.00 C ATOM 317 CG ASN A 19 13.732 2.327 3.056 1.00 0.00 C ATOM 318 OD1 ASN A 19 14.932 2.552 3.110 1.00 0.00 O ATOM 319 ND2 ASN A 19 13.103 1.988 4.149 1.00 0.00 N ATOM 0 H ASN A 19 11.982 2.743 -0.682 1.00 0.00 H new ATOM 0 HA ASN A 19 14.437 3.623 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.137 3.153 1.894 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.466 1.463 1.564 1.00 0.00 H new ATOM 0 HD21 ASN A 19 13.613 1.915 5.029 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.101 1.797 4.123 1.00 0.00 H new ATOM 326 N GLY A 20 14.866 1.718 -1.330 1.00 0.00 N ATOM 327 CA GLY A 20 15.723 0.710 -1.947 1.00 0.00 C ATOM 328 C GLY A 20 14.910 -0.459 -2.449 1.00 0.00 C ATOM 329 O GLY A 20 14.540 -1.401 -1.681 1.00 0.00 O ATOM 330 OXT GLY A 20 14.617 -0.445 -3.684 1.00 0.00 O ATOM 0 H GLY A 20 14.562 2.455 -1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.276 1.155 -2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 20 16.459 0.361 -1.223 1.00 0.00 H new TER 334 GLY A 20