USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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+ -124:sc= -1.7! (180deg=-2.74!) 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= -0.101 X(o=-0.1,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0481 K(o=-0.048,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.424 0.004 3.171 1.00 0.00 N ATOM 2 CA TYR A 1 12.073 -1.409 3.048 1.00 0.00 C ATOM 3 C TYR A 1 11.414 -1.920 4.307 1.00 0.00 C ATOM 4 O TYR A 1 11.866 -1.669 5.429 1.00 0.00 O ATOM 5 CB TYR A 1 13.343 -2.273 2.785 1.00 0.00 C ATOM 6 CG TYR A 1 14.422 -2.252 3.875 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.611 -1.119 4.672 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.216 -3.384 4.086 1.00 0.00 C ATOM 9 CE1 TYR A 1 15.579 -1.123 5.674 1.00 0.00 C ATOM 10 CE2 TYR A 1 16.181 -3.387 5.089 1.00 0.00 C ATOM 11 CZ TYR A 1 16.360 -2.256 5.883 1.00 0.00 C ATOM 12 OH TYR A 1 17.309 -2.257 6.867 1.00 0.00 O ATOM 0 H1 TYR A 1 11.985 0.540 2.395 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.080 0.369 4.082 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.457 0.110 3.124 1.00 0.00 H new ATOM 0 HA TYR A 1 11.381 -1.492 2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 1 13.028 -3.306 2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.795 -1.940 1.851 1.00 0.00 H new ATOM 0 HD1 TYR A 1 14.006 -0.239 4.511 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.080 -4.259 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 1 15.723 -0.247 6.289 1.00 0.00 H new ATOM 0 HE2 TYR A 1 16.790 -4.264 5.252 1.00 0.00 H new ATOM 0 HH TYR A 1 17.765 -3.124 6.881 1.00 0.00 H new ATOM 24 N SER A 2 10.319 -2.641 4.142 1.00 0.00 N ATOM 25 CA SER A 2 9.634 -3.275 5.265 1.00 0.00 C ATOM 26 C SER A 2 9.296 -2.263 6.333 1.00 0.00 C ATOM 27 O SER A 2 9.326 -2.545 7.535 1.00 0.00 O ATOM 28 CB SER A 2 10.473 -4.447 5.835 1.00 0.00 C ATOM 29 OG SER A 2 10.243 -5.682 5.148 1.00 0.00 O ATOM 0 H SER A 2 9.879 -2.805 3.236 1.00 0.00 H new ATOM 0 HA SER A 2 8.695 -3.691 4.900 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.531 -4.194 5.772 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.238 -4.575 6.892 1.00 0.00 H new ATOM 0 HG SER A 2 10.797 -6.386 5.546 1.00 0.00 H new ATOM 35 N ASP A 3 8.972 -1.055 5.907 1.00 0.00 N ATOM 36 CA ASP A 3 8.606 0.015 6.832 1.00 0.00 C ATOM 37 C ASP A 3 8.099 1.228 6.090 1.00 0.00 C ATOM 38 O ASP A 3 7.078 1.830 6.438 1.00 0.00 O ATOM 39 CB ASP A 3 9.807 0.361 7.752 1.00 0.00 C ATOM 40 CG ASP A 3 9.474 0.994 9.111 1.00 0.00 C ATOM 41 OD1 ASP A 3 9.189 2.175 9.244 1.00 0.00 O ATOM 42 OD2 ASP A 3 9.552 0.102 10.144 1.00 0.00 O ATOM 0 H ASP A 3 8.953 -0.785 4.924 1.00 0.00 H new ATOM 0 HA ASP A 3 7.789 -0.334 7.463 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.373 -0.553 7.932 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.465 1.042 7.212 1.00 0.00 H new ATOM 47 N GLU A 4 8.819 1.614 5.053 1.00 0.00 N ATOM 48 CA GLU A 4 8.405 2.711 4.184 1.00 0.00 C ATOM 49 C GLU A 4 7.715 2.189 2.946 1.00 0.00 C ATOM 50 O GLU A 4 6.660 2.676 2.529 1.00 0.00 O ATOM 51 CB GLU A 4 9.660 3.554 3.815 1.00 0.00 C ATOM 52 CG GLU A 4 10.833 3.595 4.848 1.00 0.00 C ATOM 53 CD GLU A 4 12.010 4.535 4.573 1.00 0.00 C ATOM 54 OE1 GLU A 4 11.942 5.748 4.721 1.00 0.00 O ATOM 55 OE2 GLU A 4 13.136 3.895 4.151 1.00 0.00 O ATOM 0 H GLU A 4 9.703 1.182 4.786 1.00 0.00 H new ATOM 0 HA GLU A 4 7.686 3.341 4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.055 3.174 2.873 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.335 4.579 3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.413 3.863 5.817 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.230 2.584 4.941 1.00 0.00 H new ATOM 62 N LEU A 5 8.317 1.189 2.328 1.00 0.00 N ATOM 63 CA LEU A 5 7.828 0.653 1.061 1.00 0.00 C ATOM 64 C LEU A 5 6.516 -0.071 1.241 1.00 0.00 C ATOM 65 O LEU A 5 5.677 -0.136 0.334 1.00 0.00 O ATOM 66 CB LEU A 5 8.894 -0.281 0.418 1.00 0.00 C ATOM 67 CG LEU A 5 10.130 0.372 -0.257 1.00 0.00 C ATOM 68 CD1 LEU A 5 11.387 -0.510 -0.179 1.00 0.00 C ATOM 69 CD2 LEU A 5 9.819 0.699 -1.725 1.00 0.00 C ATOM 0 H LEU A 5 9.153 0.725 2.683 1.00 0.00 H new ATOM 0 HA LEU A 5 7.651 1.491 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.256 -0.956 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.392 -0.894 -0.330 1.00 0.00 H new ATOM 0 HG LEU A 5 10.342 1.288 0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.219 -0.002 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.637 -0.695 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.197 -1.459 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.693 1.157 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.565 -0.218 -2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.978 1.391 -1.773 1.00 0.00 H new ATOM 81 N ARG A 6 6.320 -0.646 2.413 1.00 0.00 N ATOM 82 CA ARG A 6 5.081 -1.350 2.731 1.00 0.00 C ATOM 83 C ARG A 6 3.904 -0.404 2.733 1.00 0.00 C ATOM 84 O ARG A 6 2.803 -0.729 2.275 1.00 0.00 O ATOM 85 CB ARG A 6 5.244 -2.058 4.106 1.00 0.00 C ATOM 86 CG ARG A 6 4.254 -3.224 4.364 1.00 0.00 C ATOM 87 CD ARG A 6 4.549 -3.968 5.673 1.00 0.00 C ATOM 88 NE ARG A 6 3.487 -3.627 6.654 1.00 0.00 N ATOM 89 CZ ARG A 6 2.418 -4.365 6.920 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.152 -5.503 6.350 1.00 0.00 N ATOM 91 NH2 ARG A 6 1.594 -3.921 7.801 1.00 0.00 N ATOM 0 H ARG A 6 7.005 -0.642 3.169 1.00 0.00 H new ATOM 0 HA ARG A 6 4.881 -2.099 1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.261 -2.442 4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.123 -1.317 4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.237 -2.833 4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.301 -3.927 3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.575 -5.044 5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.528 -3.683 6.059 1.00 0.00 H new ATOM 0 HE ARG A 6 3.589 -2.751 7.166 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.787 -5.882 5.647 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.309 -6.017 6.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.775 -3.031 8.266 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.759 -4.458 8.035 1.00 0.00 H new ATOM 105 N GLN A 7 4.117 0.783 3.268 1.00 0.00 N ATOM 106 CA GLN A 7 3.064 1.791 3.363 1.00 0.00 C ATOM 107 C GLN A 7 2.618 2.245 1.994 1.00 0.00 C ATOM 108 O GLN A 7 1.426 2.405 1.714 1.00 0.00 O ATOM 109 CB GLN A 7 3.591 2.981 4.195 1.00 0.00 C ATOM 110 CG GLN A 7 3.882 2.694 5.705 1.00 0.00 C ATOM 111 CD GLN A 7 3.343 3.660 6.767 1.00 0.00 C ATOM 112 OE1 GLN A 7 3.996 3.933 7.762 1.00 0.00 O ATOM 113 NE2 GLN A 7 2.160 4.200 6.620 1.00 0.00 N ATOM 0 H GLN A 7 5.016 1.080 3.648 1.00 0.00 H new ATOM 0 HA GLN A 7 2.193 1.358 3.855 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.509 3.343 3.732 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.863 3.790 4.134 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.488 1.703 5.933 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.964 2.643 5.827 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.600 3.984 5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.798 4.837 7.330 1.00 0.00 H new ATOM 122 N ARG A 8 3.579 2.476 1.119 1.00 0.00 N ATOM 123 CA ARG A 8 3.295 2.923 -0.242 1.00 0.00 C ATOM 124 C ARG A 8 2.515 1.881 -1.007 1.00 0.00 C ATOM 125 O ARG A 8 1.698 2.190 -1.882 1.00 0.00 O ATOM 126 CB ARG A 8 4.637 3.259 -0.950 1.00 0.00 C ATOM 127 CG ARG A 8 5.146 4.708 -0.727 1.00 0.00 C ATOM 128 CD ARG A 8 5.733 5.329 -2.001 1.00 0.00 C ATOM 129 NE ARG A 8 6.921 4.534 -2.404 1.00 0.00 N ATOM 130 CZ ARG A 8 8.106 4.566 -1.810 1.00 0.00 C ATOM 131 NH1 ARG A 8 8.392 5.310 -0.783 1.00 0.00 N ATOM 132 NH2 ARG A 8 9.029 3.809 -2.287 1.00 0.00 N ATOM 0 H ARG A 8 4.572 2.362 1.324 1.00 0.00 H new ATOM 0 HA ARG A 8 2.674 3.818 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.400 2.563 -0.601 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.519 3.091 -2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.323 5.328 -0.371 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.905 4.706 0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.990 5.332 -2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.014 6.367 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 8 6.817 3.911 -3.205 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.681 5.922 -0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.328 5.282 -0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.835 3.214 -3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.955 3.803 -1.860 1.00 0.00 H new ATOM 146 N LEU A 9 2.760 0.621 -0.698 1.00 0.00 N ATOM 147 CA LEU A 9 2.077 -0.485 -1.362 1.00 0.00 C ATOM 148 C LEU A 9 0.602 -0.483 -1.039 1.00 0.00 C ATOM 149 O LEU A 9 -0.256 -0.714 -1.896 1.00 0.00 O ATOM 150 CB LEU A 9 2.729 -1.842 -0.972 1.00 0.00 C ATOM 151 CG LEU A 9 1.799 -2.984 -0.478 1.00 0.00 C ATOM 152 CD1 LEU A 9 1.054 -3.608 -1.666 1.00 0.00 C ATOM 153 CD2 LEU A 9 2.559 -4.078 0.290 1.00 0.00 C ATOM 0 H LEU A 9 3.431 0.332 0.013 1.00 0.00 H new ATOM 0 HA LEU A 9 2.182 -0.352 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.278 -2.210 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.463 -1.647 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 9 1.088 -2.536 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.405 -4.407 -1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.452 -2.845 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.775 -4.015 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.860 -4.850 0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.314 -4.520 -0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.043 -3.640 1.163 1.00 0.00 H new ATOM 165 N ALA A 10 0.284 -0.225 0.217 1.00 0.00 N ATOM 166 CA ALA A 10 -1.107 -0.132 0.655 1.00 0.00 C ATOM 167 C ALA A 10 -1.835 0.966 -0.082 1.00 0.00 C ATOM 168 O ALA A 10 -3.033 0.872 -0.376 1.00 0.00 O ATOM 169 CB ALA A 10 -1.107 0.072 2.180 1.00 0.00 C ATOM 0 H ALA A 10 0.969 -0.075 0.958 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.648 -1.049 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.134 0.145 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.615 -0.774 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.572 0.989 2.424 1.00 0.00 H new ATOM 175 N ALA A 11 -1.126 2.039 -0.381 1.00 0.00 N ATOM 176 CA ALA A 11 -1.732 3.218 -0.994 1.00 0.00 C ATOM 177 C ALA A 11 -2.210 2.914 -2.394 1.00 0.00 C ATOM 178 O ALA A 11 -3.218 3.445 -2.871 1.00 0.00 O ATOM 179 CB ALA A 11 -0.696 4.354 -0.951 1.00 0.00 C ATOM 0 H ALA A 11 -0.124 2.123 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.620 3.528 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.120 5.251 -1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.427 4.562 0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.194 4.055 -1.504 1.00 0.00 H new ATOM 185 N ARG A 12 -1.482 2.053 -3.081 1.00 0.00 N ATOM 186 CA ARG A 12 -1.851 1.635 -4.431 1.00 0.00 C ATOM 187 C ARG A 12 -3.102 0.787 -4.411 1.00 0.00 C ATOM 188 O ARG A 12 -4.035 0.974 -5.198 1.00 0.00 O ATOM 189 CB ARG A 12 -0.656 0.872 -5.065 1.00 0.00 C ATOM 190 CG ARG A 12 0.268 1.734 -5.966 1.00 0.00 C ATOM 191 CD ARG A 12 1.576 2.124 -5.266 1.00 0.00 C ATOM 192 NE ARG A 12 2.673 1.293 -5.826 1.00 0.00 N ATOM 193 CZ ARG A 12 3.137 1.365 -7.066 1.00 0.00 C ATOM 194 NH1 ARG A 12 2.687 2.182 -7.972 1.00 0.00 N ATOM 195 NH2 ARG A 12 4.096 0.571 -7.388 1.00 0.00 N ATOM 0 H ARG A 12 -0.626 1.625 -2.728 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.074 2.513 -5.037 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.056 0.438 -4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.046 0.044 -5.657 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.498 1.182 -6.877 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.263 2.638 -6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.787 3.183 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.492 1.967 -4.191 1.00 0.00 H new ATOM 0 HE ARG A 12 3.105 0.610 -5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.927 2.824 -7.747 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.094 2.181 -8.907 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.471 -0.082 -6.700 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.482 0.594 -8.332 1.00 0.00 H new ATOM 209 N LEU A 13 -3.128 -0.177 -3.510 1.00 0.00 N ATOM 210 CA LEU A 13 -4.266 -1.081 -3.366 1.00 0.00 C ATOM 211 C LEU A 13 -5.427 -0.461 -2.624 1.00 0.00 C ATOM 212 O LEU A 13 -6.464 -1.112 -2.408 1.00 0.00 O ATOM 213 CB LEU A 13 -3.814 -2.396 -2.658 1.00 0.00 C ATOM 214 CG LEU A 13 -3.215 -3.527 -3.537 1.00 0.00 C ATOM 215 CD1 LEU A 13 -2.292 -4.468 -2.746 1.00 0.00 C ATOM 216 CD2 LEU A 13 -4.341 -4.339 -4.193 1.00 0.00 C ATOM 0 H LEU A 13 -2.366 -0.360 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.623 -1.303 -4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.073 -2.132 -1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.676 -2.804 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.608 -3.044 -4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.902 -5.239 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.463 -3.897 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.855 -4.936 -1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.909 -5.129 -4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.968 -4.782 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.946 -3.683 -4.819 1.00 0.00 H new ATOM 228 N GLU A 14 -5.293 0.779 -2.196 1.00 0.00 N ATOM 229 CA GLU A 14 -6.395 1.501 -1.562 1.00 0.00 C ATOM 230 C GLU A 14 -7.523 1.746 -2.537 1.00 0.00 C ATOM 231 O GLU A 14 -8.696 1.473 -2.262 1.00 0.00 O ATOM 232 CB GLU A 14 -5.851 2.839 -0.986 1.00 0.00 C ATOM 233 CG GLU A 14 -6.236 3.197 0.487 1.00 0.00 C ATOM 234 CD GLU A 14 -7.384 2.429 1.146 1.00 0.00 C ATOM 235 OE1 GLU A 14 -8.561 2.731 0.996 1.00 0.00 O ATOM 236 OE2 GLU A 14 -6.974 1.382 1.914 1.00 0.00 O ATOM 0 H GLU A 14 -4.429 1.316 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.803 0.896 -0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.763 2.818 -1.054 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.195 3.648 -1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.348 3.061 1.105 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.486 4.258 0.517 1.00 0.00 H new ATOM 243 N ALA A 15 -7.179 2.279 -3.694 1.00 0.00 N ATOM 244 CA ALA A 15 -8.162 2.577 -4.732 1.00 0.00 C ATOM 245 C ALA A 15 -8.515 1.372 -5.572 1.00 0.00 C ATOM 246 O ALA A 15 -9.226 1.485 -6.585 1.00 0.00 O ATOM 247 CB ALA A 15 -7.589 3.731 -5.581 1.00 0.00 C ATOM 0 H ALA A 15 -6.220 2.518 -3.945 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.105 2.872 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.295 3.986 -6.372 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.424 4.602 -4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.643 3.421 -6.025 1.00 0.00 H new ATOM 253 N LEU A 16 -8.034 0.203 -5.200 1.00 0.00 N ATOM 254 CA LEU A 16 -8.263 -1.016 -5.973 1.00 0.00 C ATOM 255 C LEU A 16 -9.285 -1.899 -5.297 1.00 0.00 C ATOM 256 O LEU A 16 -10.133 -2.530 -5.935 1.00 0.00 O ATOM 257 CB LEU A 16 -6.925 -1.777 -6.195 1.00 0.00 C ATOM 258 CG LEU A 16 -6.030 -1.353 -7.392 1.00 0.00 C ATOM 259 CD1 LEU A 16 -4.535 -1.327 -7.036 1.00 0.00 C ATOM 260 CD2 LEU A 16 -6.261 -2.294 -8.583 1.00 0.00 C ATOM 0 H LEU A 16 -7.475 0.064 -4.358 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.661 -0.735 -6.948 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.332 -1.681 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.159 -2.835 -6.312 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.318 -0.336 -7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.958 -1.024 -7.910 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.366 -0.617 -6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.219 -2.321 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.629 -1.988 -9.417 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.011 -3.315 -8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.307 -2.248 -8.885 1.00 0.00 H new ATOM 272 N LYS A 17 -9.210 -1.963 -3.980 1.00 0.00 N ATOM 273 CA LYS A 17 -10.131 -2.778 -3.186 1.00 0.00 C ATOM 274 C LYS A 17 -11.383 -2.016 -2.802 1.00 0.00 C ATOM 275 O LYS A 17 -12.426 -2.612 -2.494 1.00 0.00 O ATOM 276 CB LYS A 17 -9.397 -3.284 -1.914 1.00 0.00 C ATOM 277 CG LYS A 17 -10.056 -2.806 -0.578 1.00 0.00 C ATOM 278 CD LYS A 17 -9.121 -2.872 0.633 1.00 0.00 C ATOM 279 CE LYS A 17 -9.915 -3.323 1.866 1.00 0.00 C ATOM 280 NZ LYS A 17 -9.031 -4.085 2.766 1.00 0.00 N ATOM 0 H LYS A 17 -8.517 -1.458 -3.428 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.448 -3.623 -3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.373 -4.374 -1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.362 -2.942 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.402 -1.780 -0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.936 -3.418 -0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.304 -3.567 0.438 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.672 -1.895 0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.323 -2.456 2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.761 -3.939 1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.568 -4.391 3.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.663 -4.919 2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.238 -3.483 3.065 1.00 0.00 H new ATOM 294 N GLU A 18 -11.313 -0.699 -2.801 1.00 0.00 N ATOM 295 CA GLU A 18 -12.443 0.134 -2.398 1.00 0.00 C ATOM 296 C GLU A 18 -13.668 -0.183 -3.222 1.00 0.00 C ATOM 297 O GLU A 18 -13.807 0.234 -4.376 1.00 0.00 O ATOM 298 CB GLU A 18 -12.039 1.630 -2.542 1.00 0.00 C ATOM 299 CG GLU A 18 -13.127 2.703 -2.210 1.00 0.00 C ATOM 300 CD GLU A 18 -13.396 3.034 -0.740 1.00 0.00 C ATOM 301 OE1 GLU A 18 -12.550 2.913 0.136 1.00 0.00 O ATOM 302 OE2 GLU A 18 -14.663 3.474 -0.500 1.00 0.00 O ATOM 0 H GLU A 18 -10.482 -0.175 -3.076 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.696 -0.072 -1.358 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.179 1.811 -1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -11.707 1.792 -3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.846 3.628 -2.713 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -14.066 2.372 -2.653 1.00 0.00 H new ATOM 309 N ASN A 19 -14.582 -0.934 -2.634 1.00 0.00 N ATOM 310 CA ASN A 19 -15.802 -1.344 -3.325 1.00 0.00 C ATOM 311 C ASN A 19 -16.628 -2.271 -2.466 1.00 0.00 C ATOM 312 O ASN A 19 -17.760 -1.967 -2.077 1.00 0.00 O ATOM 313 CB ASN A 19 -15.429 -2.028 -4.672 1.00 0.00 C ATOM 314 CG ASN A 19 -16.111 -1.492 -5.935 1.00 0.00 C ATOM 315 OD1 ASN A 19 -16.581 -0.365 -5.996 1.00 0.00 O ATOM 316 ND2 ASN A 19 -16.194 -2.268 -6.983 1.00 0.00 N ATOM 0 H ASN A 19 -14.506 -1.276 -1.676 1.00 0.00 H new ATOM 0 HA ASN A 19 -16.406 -0.459 -3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -14.351 -1.944 -4.808 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -15.658 -3.090 -4.588 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -16.645 -1.930 -7.833 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -15.808 -3.211 -6.951 1.00 0.00 H new ATOM 323 N GLY A 20 -16.065 -3.421 -2.148 1.00 0.00 N ATOM 324 CA GLY A 20 -16.709 -4.378 -1.254 1.00 0.00 C ATOM 325 C GLY A 20 -15.700 -5.340 -0.672 1.00 0.00 C ATOM 326 O GLY A 20 -15.067 -5.085 0.399 1.00 0.00 O ATOM 327 OXT GLY A 20 -15.522 -6.418 -1.319 1.00 0.00 O ATOM 0 H GLY A 20 -15.155 -3.721 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -17.215 -3.845 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.473 -4.933 -1.799 1.00 0.00 H new TER 331 GLY A 20