USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 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+ 135:sc= 0.0213 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.221 X(o=-0.22,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) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.312 -0.027 2.395 1.00 0.00 N ATOM 2 CA TYR A 1 -17.199 -0.961 2.241 1.00 0.00 C ATOM 3 C TYR A 1 -15.883 -0.294 2.565 1.00 0.00 C ATOM 4 O TYR A 1 -15.677 0.898 2.317 1.00 0.00 O ATOM 5 CB TYR A 1 -17.123 -1.501 0.782 1.00 0.00 C ATOM 6 CG TYR A 1 -16.431 -0.612 -0.259 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.170 0.340 -0.968 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.062 -0.749 -0.512 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.545 1.158 -1.905 1.00 0.00 C ATOM 10 CE2 TYR A 1 -14.439 0.071 -1.449 1.00 0.00 C ATOM 11 CZ TYR A 1 -15.179 1.025 -2.141 1.00 0.00 C ATOM 12 OH TYR A 1 -14.561 1.831 -3.056 1.00 0.00 O ATOM 0 H1 TYR A 1 -18.953 -0.114 1.581 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.831 -0.246 3.269 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.945 0.945 2.445 1.00 0.00 H new ATOM 0 HA TYR A 1 -17.377 -1.784 2.933 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -16.607 -2.461 0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -18.140 -1.694 0.440 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -18.230 0.441 -0.788 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.487 -1.492 0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.119 1.895 -2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -13.381 -0.033 -1.639 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.608 1.608 -3.097 1.00 0.00 H new ATOM 24 N SER A 2 -14.975 -1.056 3.145 1.00 0.00 N ATOM 25 CA SER A 2 -13.675 -0.538 3.563 1.00 0.00 C ATOM 26 C SER A 2 -12.565 -1.125 2.725 1.00 0.00 C ATOM 27 O SER A 2 -12.134 -2.267 2.915 1.00 0.00 O ATOM 28 CB SER A 2 -13.441 -0.788 5.074 1.00 0.00 C ATOM 29 OG SER A 2 -13.547 0.404 5.860 1.00 0.00 O ATOM 0 H SER A 2 -15.111 -2.048 3.341 1.00 0.00 H new ATOM 0 HA SER A 2 -13.670 0.540 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.166 -1.519 5.432 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.452 -1.224 5.216 1.00 0.00 H new ATOM 0 HG SER A 2 -13.392 0.189 6.803 1.00 0.00 H new ATOM 35 N ASP A 3 -12.092 -0.351 1.766 1.00 0.00 N ATOM 36 CA ASP A 3 -10.951 -0.743 0.941 1.00 0.00 C ATOM 37 C ASP A 3 -9.660 -0.174 1.480 1.00 0.00 C ATOM 38 O ASP A 3 -8.769 0.245 0.733 1.00 0.00 O ATOM 39 CB ASP A 3 -11.190 -0.329 -0.535 1.00 0.00 C ATOM 40 CG ASP A 3 -10.853 1.121 -0.911 1.00 0.00 C ATOM 41 OD1 ASP A 3 -11.428 2.086 -0.428 1.00 0.00 O ATOM 42 OD2 ASP A 3 -9.837 1.210 -1.822 1.00 0.00 O ATOM 0 H ASP A 3 -12.481 0.563 1.533 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.856 -1.828 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.603 -0.990 -1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.239 -0.506 -0.772 1.00 0.00 H new ATOM 47 N GLU A 4 -9.532 -0.159 2.794 1.00 0.00 N ATOM 48 CA GLU A 4 -8.322 0.330 3.449 1.00 0.00 C ATOM 49 C GLU A 4 -7.200 -0.677 3.350 1.00 0.00 C ATOM 50 O GLU A 4 -6.013 -0.336 3.363 1.00 0.00 O ATOM 51 CB GLU A 4 -8.660 0.645 4.934 1.00 0.00 C ATOM 52 CG GLU A 4 -9.879 1.585 5.214 1.00 0.00 C ATOM 53 CD GLU A 4 -10.176 1.975 6.664 1.00 0.00 C ATOM 54 OE1 GLU A 4 -10.382 1.151 7.546 1.00 0.00 O ATOM 55 OE2 GLU A 4 -10.187 3.319 6.880 1.00 0.00 O ATOM 0 H GLU A 4 -10.255 -0.482 3.437 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.978 1.236 2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.840 -0.300 5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.778 1.093 5.392 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.728 2.503 4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.770 1.104 4.810 1.00 0.00 H new ATOM 63 N LEU A 5 -7.562 -1.944 3.276 1.00 0.00 N ATOM 64 CA LEU A 5 -6.602 -3.027 3.088 1.00 0.00 C ATOM 65 C LEU A 5 -5.779 -2.856 1.833 1.00 0.00 C ATOM 66 O LEU A 5 -4.546 -2.917 1.847 1.00 0.00 O ATOM 67 CB LEU A 5 -7.341 -4.400 3.076 1.00 0.00 C ATOM 68 CG LEU A 5 -7.923 -4.959 1.752 1.00 0.00 C ATOM 69 CD1 LEU A 5 -6.854 -5.593 0.848 1.00 0.00 C ATOM 70 CD2 LEU A 5 -9.019 -5.996 2.057 1.00 0.00 C ATOM 0 H LEU A 5 -8.530 -2.257 3.344 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.908 -2.997 3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.646 -5.145 3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.164 -4.331 3.787 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.342 -4.111 1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.322 -5.966 -0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.105 -4.844 0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.376 -6.419 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.423 -6.384 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.593 -6.815 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.818 -5.524 2.629 1.00 0.00 H new ATOM 82 N ARG A 6 -6.457 -2.662 0.718 1.00 0.00 N ATOM 83 CA ARG A 6 -5.811 -2.596 -0.590 1.00 0.00 C ATOM 84 C ARG A 6 -4.906 -1.392 -0.695 1.00 0.00 C ATOM 85 O ARG A 6 -3.917 -1.385 -1.436 1.00 0.00 O ATOM 86 CB ARG A 6 -6.908 -2.577 -1.691 1.00 0.00 C ATOM 87 CG ARG A 6 -7.904 -3.765 -1.644 1.00 0.00 C ATOM 88 CD ARG A 6 -8.088 -4.435 -3.012 1.00 0.00 C ATOM 89 NE ARG A 6 -8.950 -3.563 -3.849 1.00 0.00 N ATOM 90 CZ ARG A 6 -9.134 -3.688 -5.156 1.00 0.00 C ATOM 91 NH1 ARG A 6 -8.573 -4.602 -5.892 1.00 0.00 N ATOM 92 NH2 ARG A 6 -9.920 -2.847 -5.729 1.00 0.00 N ATOM 0 H ARG A 6 -7.470 -2.545 0.687 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.180 -3.475 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.471 -1.647 -1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.422 -2.568 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.548 -4.504 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.870 -3.411 -1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.122 -4.587 -3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.544 -5.418 -2.894 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.442 -2.803 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.944 -5.284 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.762 -4.637 -6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.375 -2.118 -5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.088 -2.909 -6.733 1.00 0.00 H new ATOM 106 N GLN A 7 -5.242 -0.339 0.030 1.00 0.00 N ATOM 107 CA GLN A 7 -4.382 0.841 0.108 1.00 0.00 C ATOM 108 C GLN A 7 -3.100 0.513 0.840 1.00 0.00 C ATOM 109 O GLN A 7 -2.011 0.998 0.519 1.00 0.00 O ATOM 110 CB GLN A 7 -5.148 1.980 0.814 1.00 0.00 C ATOM 111 CG GLN A 7 -6.333 2.637 0.032 1.00 0.00 C ATOM 112 CD GLN A 7 -6.768 4.062 0.399 1.00 0.00 C ATOM 113 OE1 GLN A 7 -7.944 4.390 0.375 1.00 0.00 O ATOM 114 NE2 GLN A 7 -5.871 4.949 0.748 1.00 0.00 N ATOM 0 H GLN A 7 -6.102 -0.272 0.574 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.114 1.165 -0.898 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.538 1.592 1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.433 2.764 1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.070 2.636 -1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.202 1.988 0.145 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.884 4.693 0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.159 5.896 0.994 1.00 0.00 H new ATOM 123 N ARG A 8 -3.217 -0.336 1.845 1.00 0.00 N ATOM 124 CA ARG A 8 -2.063 -0.858 2.572 1.00 0.00 C ATOM 125 C ARG A 8 -1.239 -1.787 1.712 1.00 0.00 C ATOM 126 O ARG A 8 -0.045 -2.009 1.953 1.00 0.00 O ATOM 127 CB ARG A 8 -2.572 -1.575 3.855 1.00 0.00 C ATOM 128 CG ARG A 8 -2.205 -0.866 5.185 1.00 0.00 C ATOM 129 CD ARG A 8 -2.696 -1.636 6.418 1.00 0.00 C ATOM 130 NE ARG A 8 -2.990 -0.657 7.495 1.00 0.00 N ATOM 131 CZ ARG A 8 -2.134 -0.259 8.427 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.896 -0.648 8.500 1.00 0.00 N ATOM 133 NH2 ARG A 8 -2.565 0.567 9.314 1.00 0.00 N ATOM 0 H ARG A 8 -4.113 -0.686 2.184 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.407 -0.033 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.656 -1.668 3.796 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.166 -2.586 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.123 -0.747 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.637 0.135 5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.589 -2.212 6.175 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.938 -2.347 6.748 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.928 -0.257 7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.526 -1.302 7.811 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.295 -0.299 9.246 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.532 0.890 9.283 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.940 0.899 10.049 1.00 0.00 H new ATOM 147 N LEU A 9 -1.859 -2.363 0.699 1.00 0.00 N ATOM 148 CA LEU A 9 -1.210 -3.349 -0.162 1.00 0.00 C ATOM 149 C LEU A 9 -0.243 -2.684 -1.113 1.00 0.00 C ATOM 150 O LEU A 9 0.856 -3.175 -1.385 1.00 0.00 O ATOM 151 CB LEU A 9 -2.279 -4.171 -0.938 1.00 0.00 C ATOM 152 CG LEU A 9 -2.605 -5.606 -0.446 1.00 0.00 C ATOM 153 CD1 LEU A 9 -4.101 -5.899 -0.624 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.777 -6.684 -1.165 1.00 0.00 C ATOM 0 H LEU A 9 -2.827 -2.164 0.445 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.638 -4.032 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.207 -3.599 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.955 -4.241 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.340 -5.645 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.318 -6.909 -0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.684 -5.182 -0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.365 -5.814 -1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.047 -7.667 -0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.980 -6.645 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.716 -6.505 -0.990 1.00 0.00 H new ATOM 166 N ALA A 10 -0.655 -1.549 -1.650 1.00 0.00 N ATOM 167 CA ALA A 10 0.198 -0.748 -2.524 1.00 0.00 C ATOM 168 C ALA A 10 0.962 0.322 -1.779 1.00 0.00 C ATOM 169 O ALA A 10 1.682 1.132 -2.388 1.00 0.00 O ATOM 170 CB ALA A 10 -0.707 -0.158 -3.625 1.00 0.00 C ATOM 0 H ALA A 10 -1.583 -1.155 -1.497 1.00 0.00 H new ATOM 0 HA ALA A 10 0.971 -1.378 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.107 0.450 -4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.176 -0.968 -4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.479 0.462 -3.168 1.00 0.00 H new ATOM 176 N ALA A 11 0.825 0.377 -0.469 1.00 0.00 N ATOM 177 CA ALA A 11 1.604 1.299 0.353 1.00 0.00 C ATOM 178 C ALA A 11 3.001 0.774 0.584 1.00 0.00 C ATOM 179 O ALA A 11 3.971 1.528 0.704 1.00 0.00 O ATOM 180 CB ALA A 11 0.828 1.524 1.663 1.00 0.00 C ATOM 0 H ALA A 11 0.177 -0.209 0.058 1.00 0.00 H new ATOM 0 HA ALA A 11 1.733 2.255 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.384 2.210 2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.150 1.949 1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.700 0.572 2.178 1.00 0.00 H new ATOM 186 N ARG A 12 3.119 -0.538 0.667 1.00 0.00 N ATOM 187 CA ARG A 12 4.413 -1.192 0.846 1.00 0.00 C ATOM 188 C ARG A 12 5.273 -1.043 -0.385 1.00 0.00 C ATOM 189 O ARG A 12 6.502 -0.941 -0.317 1.00 0.00 O ATOM 190 CB ARG A 12 4.170 -2.687 1.199 1.00 0.00 C ATOM 191 CG ARG A 12 5.453 -3.484 1.560 1.00 0.00 C ATOM 192 CD ARG A 12 5.837 -3.329 3.037 1.00 0.00 C ATOM 193 NE ARG A 12 6.990 -4.208 3.355 1.00 0.00 N ATOM 194 CZ ARG A 12 7.419 -4.499 4.576 1.00 0.00 C ATOM 195 NH1 ARG A 12 6.839 -4.108 5.672 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.481 -5.219 4.676 1.00 0.00 N ATOM 0 H ARG A 12 2.330 -1.182 0.613 1.00 0.00 H new ATOM 0 HA ARG A 12 4.955 -0.716 1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.477 -2.740 2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.683 -3.172 0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.298 -4.539 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.278 -3.143 0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.091 -2.290 3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.988 -3.585 3.671 1.00 0.00 H new ATOM 0 HE ARG A 12 7.494 -4.622 2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.995 -3.537 5.627 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.228 -4.372 6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.959 -5.543 3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.845 -5.466 5.596 1.00 0.00 H new ATOM 210 N LEU A 13 4.633 -1.024 -1.540 1.00 0.00 N ATOM 211 CA LEU A 13 5.336 -0.918 -2.816 1.00 0.00 C ATOM 212 C LEU A 13 6.017 0.423 -2.950 1.00 0.00 C ATOM 213 O LEU A 13 7.166 0.535 -3.390 1.00 0.00 O ATOM 214 CB LEU A 13 4.360 -1.165 -4.001 1.00 0.00 C ATOM 215 CG LEU A 13 4.939 -1.744 -5.320 1.00 0.00 C ATOM 216 CD1 LEU A 13 4.055 -1.438 -6.541 1.00 0.00 C ATOM 217 CD2 LEU A 13 6.354 -1.200 -5.559 1.00 0.00 C ATOM 0 H LEU A 13 3.618 -1.081 -1.626 1.00 0.00 H new ATOM 0 HA LEU A 13 6.107 -1.688 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.580 -1.843 -3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.877 -0.217 -4.237 1.00 0.00 H new ATOM 0 HG LEU A 13 4.969 -2.827 -5.203 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.508 -1.866 -7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.066 -1.872 -6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.963 -0.359 -6.662 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.751 -1.613 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.319 -0.113 -5.631 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.999 -1.488 -4.729 1.00 0.00 H new ATOM 229 N GLU A 14 5.316 1.469 -2.556 1.00 0.00 N ATOM 230 CA GLU A 14 5.830 2.834 -2.644 1.00 0.00 C ATOM 231 C GLU A 14 6.987 3.037 -1.695 1.00 0.00 C ATOM 232 O GLU A 14 7.997 3.671 -2.014 1.00 0.00 O ATOM 233 CB GLU A 14 4.662 3.809 -2.322 1.00 0.00 C ATOM 234 CG GLU A 14 4.912 5.339 -2.524 1.00 0.00 C ATOM 235 CD GLU A 14 5.531 5.809 -3.842 1.00 0.00 C ATOM 236 OE1 GLU A 14 4.940 6.530 -4.636 1.00 0.00 O ATOM 237 OE2 GLU A 14 6.797 5.350 -4.048 1.00 0.00 O ATOM 0 H GLU A 14 4.376 1.403 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 14 6.207 3.028 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.809 3.525 -2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.371 3.652 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.956 5.850 -2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.558 5.679 -1.714 1.00 0.00 H new ATOM 245 N ALA A 15 6.854 2.484 -0.501 1.00 0.00 N ATOM 246 CA ALA A 15 7.918 2.532 0.498 1.00 0.00 C ATOM 247 C ALA A 15 9.124 1.729 0.070 1.00 0.00 C ATOM 248 O ALA A 15 10.250 1.955 0.537 1.00 0.00 O ATOM 249 CB ALA A 15 7.327 2.042 1.833 1.00 0.00 C ATOM 0 H ALA A 15 6.014 1.992 -0.195 1.00 0.00 H new ATOM 0 HA ALA A 15 8.281 3.553 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.098 2.066 2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.502 2.691 2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.962 1.022 1.717 1.00 0.00 H new ATOM 255 N LEU A 16 8.919 0.767 -0.809 1.00 0.00 N ATOM 256 CA LEU A 16 10.007 -0.074 -1.302 1.00 0.00 C ATOM 257 C LEU A 16 10.937 0.713 -2.192 1.00 0.00 C ATOM 258 O LEU A 16 12.166 0.625 -2.098 1.00 0.00 O ATOM 259 CB LEU A 16 9.441 -1.315 -2.050 1.00 0.00 C ATOM 260 CG LEU A 16 10.409 -2.491 -2.354 1.00 0.00 C ATOM 261 CD1 LEU A 16 9.613 -3.732 -2.780 1.00 0.00 C ATOM 262 CD2 LEU A 16 11.444 -2.143 -3.436 1.00 0.00 C ATOM 0 H LEU A 16 8.005 0.543 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 16 10.582 -0.424 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.612 -1.709 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.025 -0.972 -2.997 1.00 0.00 H new ATOM 0 HG LEU A 16 10.957 -2.696 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.301 -4.551 -2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.937 -4.024 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.035 -3.504 -3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 16 12.094 -3.001 -3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.930 -1.886 -4.362 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.043 -1.294 -3.107 1.00 0.00 H new ATOM 274 N LYS A 17 10.357 1.513 -3.069 1.00 0.00 N ATOM 275 CA LYS A 17 11.132 2.302 -4.024 1.00 0.00 C ATOM 276 C LYS A 17 11.904 3.391 -3.318 1.00 0.00 C ATOM 277 O LYS A 17 13.062 3.685 -3.631 1.00 0.00 O ATOM 278 CB LYS A 17 10.185 2.904 -5.099 1.00 0.00 C ATOM 279 CG LYS A 17 10.842 3.040 -6.495 1.00 0.00 C ATOM 280 CD LYS A 17 9.867 3.317 -7.642 1.00 0.00 C ATOM 281 CE LYS A 17 10.447 2.755 -8.946 1.00 0.00 C ATOM 282 NZ LYS A 17 9.805 1.464 -9.252 1.00 0.00 N ATOM 0 H LYS A 17 9.347 1.637 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 17 11.853 1.650 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.298 2.276 -5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.849 3.886 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.575 3.846 -6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.387 2.122 -6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.901 2.858 -7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.696 4.389 -7.739 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.282 3.458 -9.763 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.525 2.624 -8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.198 1.082 -10.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.984 0.795 -8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.780 1.603 -9.360 1.00 0.00 H new ATOM 296 N GLU A 18 11.263 4.011 -2.344 1.00 0.00 N ATOM 297 CA GLU A 18 11.887 5.068 -1.553 1.00 0.00 C ATOM 298 C GLU A 18 13.033 4.530 -0.730 1.00 0.00 C ATOM 299 O GLU A 18 14.044 5.204 -0.500 1.00 0.00 O ATOM 300 CB GLU A 18 10.799 5.712 -0.648 1.00 0.00 C ATOM 301 CG GLU A 18 9.734 6.623 -1.345 1.00 0.00 C ATOM 302 CD GLU A 18 9.787 8.130 -1.087 1.00 0.00 C ATOM 303 OE1 GLU A 18 8.824 8.868 -1.246 1.00 0.00 O ATOM 304 OE2 GLU A 18 11.005 8.572 -0.665 1.00 0.00 O ATOM 0 H GLU A 18 10.301 3.801 -2.076 1.00 0.00 H new ATOM 0 HA GLU A 18 12.305 5.824 -2.218 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.271 4.910 -0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.303 6.305 0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.816 6.467 -2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.747 6.269 -1.046 1.00 0.00 H new ATOM 312 N ASN A 19 12.888 3.305 -0.255 1.00 0.00 N ATOM 313 CA ASN A 19 13.873 2.710 0.645 1.00 0.00 C ATOM 314 C ASN A 19 15.252 2.737 0.031 1.00 0.00 C ATOM 315 O ASN A 19 16.246 3.094 0.671 1.00 0.00 O ATOM 316 CB ASN A 19 13.456 1.250 0.994 1.00 0.00 C ATOM 317 CG ASN A 19 14.410 0.452 1.888 1.00 0.00 C ATOM 318 OD1 ASN A 19 14.780 -0.678 1.604 1.00 0.00 O ATOM 319 ND2 ASN A 19 14.841 0.999 2.993 1.00 0.00 N ATOM 0 H ASN A 19 12.098 2.699 -0.475 1.00 0.00 H new ATOM 0 HA ASN A 19 13.906 3.298 1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.482 1.283 1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 19 13.327 0.702 0.061 1.00 0.00 H new ATOM 0 HD21 ASN A 19 15.476 0.484 3.603 1.00 0.00 H new ATOM 0 HD22 ASN A 19 14.543 1.941 3.246 1.00 0.00 H new ATOM 326 N GLY A 20 15.332 2.356 -1.230 1.00 0.00 N ATOM 327 CA GLY A 20 16.594 2.375 -1.965 1.00 0.00 C ATOM 328 C GLY A 20 16.814 3.714 -2.628 1.00 0.00 C ATOM 329 O GLY A 20 15.887 4.317 -3.252 1.00 0.00 O ATOM 330 OXT GLY A 20 17.982 4.201 -2.523 1.00 0.00 O ATOM 0 H GLY A 20 14.535 2.027 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 20 17.419 2.162 -1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 20 16.592 1.588 -2.719 1.00 0.00 H new TER 334 GLY A 20