USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 183 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+ -169:sc=-0.00393 (180deg=-0.128) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 133:sc= -0.91 (180deg=-2.6!) USER MOD Single : A 8 GLN : amide:sc= -0.046 K(o=-0.046,f=-1.8!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -173:sc= -3.21 (180deg=-3.5) USER MOD Single : A 14 SER OG : rot 23:sc= 0.71! USER MOD Single : A 24 GLN : amide:sc= -4.12 K(o=-4.1,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.541 -0.571 -0.568 1.00 31.33 N ATOM 2 CA LYS A 1 1.776 -0.153 -1.220 1.00 1.44 C ATOM 3 C LYS A 1 2.770 -1.307 -1.296 1.00 34.51 C ATOM 4 O LYS A 1 3.473 -1.469 -2.294 1.00 25.43 O ATOM 5 CB LYS A 1 2.402 1.023 -0.466 1.00 15.22 C ATOM 6 CG LYS A 1 3.690 1.530 -1.090 1.00 61.23 C ATOM 7 CD LYS A 1 3.503 1.865 -2.561 1.00 21.24 C ATOM 8 CE LYS A 1 4.057 3.242 -2.893 1.00 63.44 C ATOM 9 NZ LYS A 1 3.355 3.857 -4.053 1.00 74.12 N ATOM 0 H1 LYS A 1 -0.183 0.165 -0.692 1.00 31.33 H new ATOM 0 H2 LYS A 1 0.208 -1.460 -0.993 1.00 31.33 H new ATOM 0 H3 LYS A 1 0.716 -0.717 0.447 1.00 31.33 H new ATOM 0 HA LYS A 1 1.532 0.161 -2.235 1.00 1.44 H new ATOM 0 HB2 LYS A 1 1.682 1.841 -0.424 1.00 15.22 H new ATOM 0 HB3 LYS A 1 2.601 0.720 0.562 1.00 15.22 H new ATOM 0 HG2 LYS A 1 4.031 2.416 -0.555 1.00 61.23 H new ATOM 0 HG3 LYS A 1 4.469 0.775 -0.984 1.00 61.23 H new ATOM 0 HD2 LYS A 1 4.002 1.114 -3.173 1.00 21.24 H new ATOM 0 HD3 LYS A 1 2.443 1.828 -2.812 1.00 21.24 H new ATOM 0 HE2 LYS A 1 3.960 3.892 -2.023 1.00 63.44 H new ATOM 0 HE3 LYS A 1 5.121 3.162 -3.114 1.00 63.44 H new ATOM 0 HZ1 LYS A 1 3.761 4.794 -4.248 1.00 74.12 H new ATOM 0 HZ2 LYS A 1 3.469 3.250 -4.890 1.00 74.12 H new ATOM 0 HZ3 LYS A 1 2.343 3.957 -3.833 1.00 74.12 H new ATOM 23 N LEU A 2 2.821 -2.108 -0.237 1.00 71.54 N ATOM 24 CA LEU A 2 3.727 -3.250 -0.185 1.00 65.22 C ATOM 25 C LEU A 2 3.487 -4.191 -1.361 1.00 53.05 C ATOM 26 O LEU A 2 4.370 -4.953 -1.751 1.00 23.42 O ATOM 27 CB LEU A 2 3.551 -4.007 1.132 1.00 33.03 C ATOM 28 CG LEU A 2 4.834 -4.511 1.794 1.00 34.12 C ATOM 29 CD1 LEU A 2 5.700 -5.249 0.786 1.00 62.14 C ATOM 30 CD2 LEU A 2 5.603 -3.355 2.416 1.00 51.31 C ATOM 0 H LEU A 2 2.246 -1.988 0.597 1.00 71.54 H new ATOM 0 HA LEU A 2 4.748 -2.874 -0.247 1.00 65.22 H new ATOM 0 HB2 LEU A 2 3.035 -3.355 1.836 1.00 33.03 H new ATOM 0 HB3 LEU A 2 2.899 -4.862 0.952 1.00 33.03 H new ATOM 0 HG LEU A 2 4.562 -5.208 2.587 1.00 34.12 H new ATOM 0 HD11 LEU A 2 6.609 -5.600 1.275 1.00 62.14 H new ATOM 0 HD12 LEU A 2 5.149 -6.101 0.388 1.00 62.14 H new ATOM 0 HD13 LEU A 2 5.964 -4.575 -0.029 1.00 62.14 H new ATOM 0 HD21 LEU A 2 6.513 -3.732 2.882 1.00 51.31 H new ATOM 0 HD22 LEU A 2 5.864 -2.634 1.642 1.00 51.31 H new ATOM 0 HD23 LEU A 2 4.983 -2.870 3.170 1.00 51.31 H new ATOM 42 N GLY A 3 2.284 -4.130 -1.925 1.00 40.23 N ATOM 43 CA GLY A 3 1.949 -4.980 -3.053 1.00 3.30 C ATOM 44 C GLY A 3 2.899 -4.796 -4.220 1.00 4.23 C ATOM 45 O GLY A 3 2.976 -5.646 -5.107 1.00 50.32 O ATOM 0 H GLY A 3 1.536 -3.507 -1.621 1.00 40.23 H new ATOM 0 HA2 GLY A 3 1.966 -6.023 -2.736 1.00 3.30 H new ATOM 0 HA3 GLY A 3 0.932 -4.762 -3.379 1.00 3.30 H new ATOM 49 N PHE A 4 3.625 -3.682 -4.220 1.00 75.24 N ATOM 50 CA PHE A 4 4.573 -3.388 -5.289 1.00 14.14 C ATOM 51 C PHE A 4 5.871 -4.165 -5.093 1.00 2.35 C ATOM 52 O PHE A 4 6.495 -4.607 -6.057 1.00 72.35 O ATOM 53 CB PHE A 4 4.866 -1.887 -5.340 1.00 74.01 C ATOM 54 CG PHE A 4 6.316 -1.567 -5.562 1.00 41.23 C ATOM 55 CD1 PHE A 4 6.918 -1.828 -6.783 1.00 13.40 C ATOM 56 CD2 PHE A 4 7.078 -1.004 -4.551 1.00 31.41 C ATOM 57 CE1 PHE A 4 8.252 -1.535 -6.990 1.00 4.43 C ATOM 58 CE2 PHE A 4 8.413 -0.709 -4.752 1.00 2.21 C ATOM 59 CZ PHE A 4 9.001 -0.973 -5.973 1.00 72.44 C ATOM 0 H PHE A 4 3.575 -2.969 -3.492 1.00 75.24 H new ATOM 0 HA PHE A 4 4.125 -3.696 -6.234 1.00 14.14 H new ATOM 0 HB2 PHE A 4 4.276 -1.437 -6.139 1.00 74.01 H new ATOM 0 HB3 PHE A 4 4.540 -1.429 -4.406 1.00 74.01 H new ATOM 0 HD1 PHE A 4 6.337 -2.265 -7.582 1.00 13.40 H new ATOM 0 HD2 PHE A 4 6.623 -0.793 -3.594 1.00 31.41 H new ATOM 0 HE1 PHE A 4 8.709 -1.745 -7.946 1.00 4.43 H new ATOM 0 HE2 PHE A 4 8.996 -0.272 -3.955 1.00 2.21 H new ATOM 0 HZ PHE A 4 10.044 -0.741 -6.133 1.00 72.44 H new ATOM 69 N PHE A 5 6.273 -4.326 -3.836 1.00 43.22 N ATOM 70 CA PHE A 5 7.498 -5.047 -3.512 1.00 63.42 C ATOM 71 C PHE A 5 7.382 -6.519 -3.900 1.00 51.42 C ATOM 72 O PHE A 5 8.208 -7.043 -4.648 1.00 55.10 O ATOM 73 CB PHE A 5 7.807 -4.925 -2.019 1.00 25.24 C ATOM 74 CG PHE A 5 8.027 -3.510 -1.566 1.00 21.13 C ATOM 75 CD1 PHE A 5 6.958 -2.639 -1.427 1.00 62.40 C ATOM 76 CD2 PHE A 5 9.302 -3.051 -1.278 1.00 42.32 C ATOM 77 CE1 PHE A 5 7.158 -1.337 -1.011 1.00 53.42 C ATOM 78 CE2 PHE A 5 9.508 -1.749 -0.862 1.00 12.15 C ATOM 79 CZ PHE A 5 8.434 -0.891 -0.727 1.00 31.11 C ATOM 0 H PHE A 5 5.768 -3.967 -3.026 1.00 43.22 H new ATOM 0 HA PHE A 5 8.313 -4.602 -4.082 1.00 63.42 H new ATOM 0 HB2 PHE A 5 6.984 -5.357 -1.449 1.00 25.24 H new ATOM 0 HB3 PHE A 5 8.696 -5.513 -1.791 1.00 25.24 H new ATOM 0 HD1 PHE A 5 5.958 -2.982 -1.646 1.00 62.40 H new ATOM 0 HD2 PHE A 5 10.145 -3.718 -1.380 1.00 42.32 H new ATOM 0 HE1 PHE A 5 6.317 -0.668 -0.908 1.00 53.42 H new ATOM 0 HE2 PHE A 5 10.507 -1.403 -0.643 1.00 12.15 H new ATOM 0 HZ PHE A 5 8.592 0.126 -0.400 1.00 31.11 H new ATOM 89 N LYS A 6 6.351 -7.180 -3.386 1.00 14.11 N ATOM 90 CA LYS A 6 6.123 -8.590 -3.677 1.00 63.45 C ATOM 91 C LYS A 6 6.037 -8.828 -5.182 1.00 1.13 C ATOM 92 O LYS A 6 6.107 -9.967 -5.645 1.00 13.53 O ATOM 93 CB LYS A 6 4.838 -9.072 -3.000 1.00 4.21 C ATOM 94 CG LYS A 6 4.721 -8.646 -1.547 1.00 30.45 C ATOM 95 CD LYS A 6 6.056 -8.744 -0.827 1.00 50.24 C ATOM 96 CE LYS A 6 5.883 -9.223 0.606 1.00 64.43 C ATOM 97 NZ LYS A 6 4.821 -8.463 1.321 1.00 45.10 N ATOM 0 H LYS A 6 5.659 -6.761 -2.765 1.00 14.11 H new ATOM 0 HA LYS A 6 6.967 -9.157 -3.284 1.00 63.45 H new ATOM 0 HB2 LYS A 6 3.980 -8.689 -3.553 1.00 4.21 H new ATOM 0 HB3 LYS A 6 4.793 -10.160 -3.056 1.00 4.21 H new ATOM 0 HG2 LYS A 6 4.354 -7.621 -1.496 1.00 30.45 H new ATOM 0 HG3 LYS A 6 3.987 -9.273 -1.041 1.00 30.45 H new ATOM 0 HD2 LYS A 6 6.711 -9.430 -1.364 1.00 50.24 H new ATOM 0 HD3 LYS A 6 6.544 -7.769 -0.829 1.00 50.24 H new ATOM 0 HE2 LYS A 6 5.633 -10.284 0.606 1.00 64.43 H new ATOM 0 HE3 LYS A 6 6.827 -9.118 1.140 1.00 64.43 H new ATOM 0 HZ1 LYS A 6 4.195 -9.127 1.819 1.00 45.10 H new ATOM 0 HZ2 LYS A 6 5.259 -7.818 2.009 1.00 45.10 H new ATOM 0 HZ3 LYS A 6 4.266 -7.912 0.635 1.00 45.10 H new ATOM 111 N ARG A 7 5.887 -7.746 -5.939 1.00 74.54 N ATOM 112 CA ARG A 7 5.791 -7.838 -7.391 1.00 43.03 C ATOM 113 C ARG A 7 7.169 -8.038 -8.015 1.00 45.10 C ATOM 114 O ARG A 7 7.366 -8.935 -8.834 1.00 33.31 O ATOM 115 CB ARG A 7 5.140 -6.577 -7.961 1.00 53.25 C ATOM 116 CG ARG A 7 4.743 -6.704 -9.423 1.00 41.22 C ATOM 117 CD ARG A 7 3.842 -7.907 -9.653 1.00 61.04 C ATOM 118 NE ARG A 7 2.655 -7.561 -10.431 1.00 63.31 N ATOM 119 CZ ARG A 7 1.622 -6.889 -9.936 1.00 4.50 C ATOM 120 NH1 ARG A 7 1.631 -6.491 -8.671 1.00 51.12 N ATOM 121 NH2 ARG A 7 0.578 -6.612 -10.707 1.00 4.33 N ATOM 0 H ARG A 7 5.829 -6.796 -5.571 1.00 74.54 H new ATOM 0 HA ARG A 7 5.171 -8.701 -7.635 1.00 43.03 H new ATOM 0 HB2 ARG A 7 4.254 -6.338 -7.372 1.00 53.25 H new ATOM 0 HB3 ARG A 7 5.831 -5.741 -7.852 1.00 53.25 H new ATOM 0 HG2 ARG A 7 4.229 -5.797 -9.742 1.00 41.22 H new ATOM 0 HG3 ARG A 7 5.638 -6.796 -10.038 1.00 41.22 H new ATOM 0 HD2 ARG A 7 4.402 -8.685 -10.172 1.00 61.04 H new ATOM 0 HD3 ARG A 7 3.537 -8.321 -8.692 1.00 61.04 H new ATOM 0 HE ARG A 7 2.618 -7.851 -11.408 1.00 63.31 H new ATOM 0 HH11 ARG A 7 2.432 -6.701 -8.076 1.00 51.12 H new ATOM 0 HH12 ARG A 7 0.836 -5.975 -8.293 1.00 51.12 H new ATOM 0 HH21 ARG A 7 0.568 -6.915 -11.681 1.00 4.33 H new ATOM 0 HH22 ARG A 7 -0.215 -6.096 -10.326 1.00 4.33 H new ATOM 135 N GLN A 8 8.119 -7.195 -7.622 1.00 21.22 N ATOM 136 CA GLN A 8 9.478 -7.279 -8.144 1.00 21.24 C ATOM 137 C GLN A 8 10.352 -8.150 -7.248 1.00 24.14 C ATOM 138 O GLN A 8 11.408 -8.626 -7.666 1.00 41.34 O ATOM 139 CB GLN A 8 10.087 -5.881 -8.267 1.00 32.30 C ATOM 140 CG GLN A 8 11.010 -5.723 -9.464 1.00 71.24 C ATOM 141 CD GLN A 8 10.256 -5.452 -10.751 1.00 75.11 C ATOM 142 OE1 GLN A 8 9.088 -5.062 -10.729 1.00 72.02 O ATOM 143 NE2 GLN A 8 10.920 -5.658 -11.882 1.00 44.50 N ATOM 0 H GLN A 8 7.973 -6.447 -6.944 1.00 21.22 H new ATOM 0 HA GLN A 8 9.433 -7.736 -9.132 1.00 21.24 H new ATOM 0 HB2 GLN A 8 9.283 -5.149 -8.339 1.00 32.30 H new ATOM 0 HB3 GLN A 8 10.643 -5.655 -7.357 1.00 32.30 H new ATOM 0 HG2 GLN A 8 11.706 -4.905 -9.276 1.00 71.24 H new ATOM 0 HG3 GLN A 8 11.606 -6.628 -9.580 1.00 71.24 H new ATOM 0 HE21 GLN A 8 11.887 -5.981 -11.854 1.00 44.50 H new ATOM 0 HE22 GLN A 8 10.463 -5.493 -12.779 1.00 44.50 H new ATOM 152 N TYR A 9 9.907 -8.355 -6.013 1.00 54.32 N ATOM 153 CA TYR A 9 10.650 -9.166 -5.057 1.00 31.33 C ATOM 154 C TYR A 9 10.383 -10.652 -5.280 1.00 3.25 C ATOM 155 O TYR A 9 11.306 -11.467 -5.284 1.00 31.12 O ATOM 156 CB TYR A 9 10.274 -8.778 -3.626 1.00 32.22 C ATOM 157 CG TYR A 9 11.022 -7.570 -3.110 1.00 11.15 C ATOM 158 CD1 TYR A 9 10.719 -6.293 -3.567 1.00 71.31 C ATOM 159 CD2 TYR A 9 12.032 -7.705 -2.165 1.00 41.33 C ATOM 160 CE1 TYR A 9 11.400 -5.186 -3.099 1.00 22.41 C ATOM 161 CE2 TYR A 9 12.717 -6.603 -1.690 1.00 65.35 C ATOM 162 CZ TYR A 9 12.398 -5.346 -2.160 1.00 61.54 C ATOM 163 OH TYR A 9 13.080 -4.247 -1.691 1.00 14.01 O ATOM 0 H TYR A 9 9.035 -7.970 -5.651 1.00 54.32 H new ATOM 0 HA TYR A 9 11.713 -8.979 -5.209 1.00 31.33 H new ATOM 0 HB2 TYR A 9 9.203 -8.578 -3.582 1.00 32.22 H new ATOM 0 HB3 TYR A 9 10.468 -9.624 -2.966 1.00 32.22 H new ATOM 0 HD1 TYR A 9 9.937 -6.164 -4.301 1.00 71.31 H new ATOM 0 HD2 TYR A 9 12.286 -8.688 -1.796 1.00 41.33 H new ATOM 0 HE1 TYR A 9 11.153 -4.201 -3.466 1.00 22.41 H new ATOM 0 HE2 TYR A 9 13.498 -6.725 -0.954 1.00 65.35 H new ATOM 0 HH TYR A 9 13.749 -4.533 -1.034 1.00 14.01 H new ATOM 173 N LYS A 10 9.114 -10.997 -5.465 1.00 53.12 N ATOM 174 CA LYS A 10 8.722 -12.383 -5.691 1.00 22.20 C ATOM 175 C LYS A 10 9.249 -12.886 -7.031 1.00 51.13 C ATOM 176 O LYS A 10 9.451 -14.086 -7.219 1.00 5.32 O ATOM 177 CB LYS A 10 7.198 -12.518 -5.647 1.00 24.12 C ATOM 178 CG LYS A 10 6.711 -13.952 -5.765 1.00 41.34 C ATOM 179 CD LYS A 10 6.548 -14.367 -7.218 1.00 0.11 C ATOM 180 CE LYS A 10 5.131 -14.839 -7.507 1.00 42.41 C ATOM 181 NZ LYS A 10 4.215 -13.700 -7.792 1.00 51.15 N ATOM 0 H LYS A 10 8.338 -10.335 -5.463 1.00 53.12 H new ATOM 0 HA LYS A 10 9.157 -12.991 -4.898 1.00 22.20 H new ATOM 0 HB2 LYS A 10 6.831 -12.094 -4.712 1.00 24.12 H new ATOM 0 HB3 LYS A 10 6.766 -11.929 -6.456 1.00 24.12 H new ATOM 0 HG2 LYS A 10 7.418 -14.619 -5.272 1.00 41.34 H new ATOM 0 HG3 LYS A 10 5.758 -14.058 -5.246 1.00 41.34 H new ATOM 0 HD2 LYS A 10 6.792 -13.526 -7.867 1.00 0.11 H new ATOM 0 HD3 LYS A 10 7.253 -15.165 -7.451 1.00 0.11 H new ATOM 0 HE2 LYS A 10 5.141 -15.519 -8.359 1.00 42.41 H new ATOM 0 HE3 LYS A 10 4.755 -15.403 -6.654 1.00 42.41 H new ATOM 0 HZ1 LYS A 10 3.259 -14.063 -7.984 1.00 51.15 H new ATOM 0 HZ2 LYS A 10 4.185 -13.064 -6.970 1.00 51.15 H new ATOM 0 HZ3 LYS A 10 4.560 -13.177 -8.622 1.00 51.15 H new ATOM 195 N ASP A 11 9.470 -11.961 -7.959 1.00 71.32 N ATOM 196 CA ASP A 11 9.976 -12.311 -9.282 1.00 12.24 C ATOM 197 C ASP A 11 11.488 -12.512 -9.249 1.00 74.42 C ATOM 198 O ASP A 11 12.028 -13.347 -9.974 1.00 72.14 O ATOM 199 CB ASP A 11 9.616 -11.222 -10.293 1.00 53.51 C ATOM 200 CG ASP A 11 8.234 -11.416 -10.886 1.00 11.11 C ATOM 201 OD1 ASP A 11 7.370 -11.998 -10.198 1.00 21.24 O ATOM 202 OD2 ASP A 11 8.017 -10.986 -12.038 1.00 74.55 O ATOM 0 H ASP A 11 9.307 -10.964 -7.820 1.00 71.32 H new ATOM 0 HA ASP A 11 9.509 -13.248 -9.587 1.00 12.24 H new ATOM 0 HB2 ASP A 11 9.666 -10.248 -9.806 1.00 53.51 H new ATOM 0 HB3 ASP A 11 10.355 -11.216 -11.095 1.00 53.51 H new ATOM 207 N MET A 12 12.164 -11.742 -8.404 1.00 43.41 N ATOM 208 CA MET A 12 13.614 -11.836 -8.278 1.00 20.25 C ATOM 209 C MET A 12 14.012 -13.095 -7.514 1.00 21.14 C ATOM 210 O MET A 12 14.985 -13.763 -7.863 1.00 50.53 O ATOM 211 CB MET A 12 14.167 -10.599 -7.568 1.00 42.31 C ATOM 212 CG MET A 12 15.404 -10.019 -8.234 1.00 43.43 C ATOM 213 SD MET A 12 15.259 -8.249 -8.548 1.00 0.12 S ATOM 214 CE MET A 12 14.772 -8.249 -10.271 1.00 71.34 C ATOM 0 H MET A 12 11.732 -11.046 -7.796 1.00 43.41 H new ATOM 0 HA MET A 12 14.038 -11.891 -9.281 1.00 20.25 H new ATOM 0 HB2 MET A 12 13.391 -9.834 -7.531 1.00 42.31 H new ATOM 0 HB3 MET A 12 14.407 -10.859 -6.537 1.00 42.31 H new ATOM 0 HG2 MET A 12 16.272 -10.202 -7.601 1.00 43.43 H new ATOM 0 HG3 MET A 12 15.582 -10.538 -9.176 1.00 43.43 H new ATOM 0 HE1 MET A 12 14.643 -7.222 -10.613 1.00 71.34 H new ATOM 0 HE2 MET A 12 15.544 -8.735 -10.867 1.00 71.34 H new ATOM 0 HE3 MET A 12 13.832 -8.790 -10.383 1.00 71.34 H new ATOM 224 N MET A 13 13.254 -13.413 -6.470 1.00 13.15 N ATOM 225 CA MET A 13 13.528 -14.593 -5.657 1.00 50.43 C ATOM 226 C MET A 13 13.219 -15.870 -6.432 1.00 1.21 C ATOM 227 O MET A 13 13.802 -16.922 -6.170 1.00 73.10 O ATOM 228 CB MET A 13 12.706 -14.553 -4.368 1.00 14.22 C ATOM 229 CG MET A 13 11.224 -14.301 -4.599 1.00 45.33 C ATOM 230 SD MET A 13 10.183 -15.604 -3.915 1.00 51.20 S ATOM 231 CE MET A 13 10.145 -16.760 -5.283 1.00 12.15 C ATOM 0 H MET A 13 12.445 -12.870 -6.167 1.00 13.15 H new ATOM 0 HA MET A 13 14.588 -14.591 -5.403 1.00 50.43 H new ATOM 0 HB2 MET A 13 12.827 -15.499 -3.840 1.00 14.22 H new ATOM 0 HB3 MET A 13 13.102 -13.772 -3.718 1.00 14.22 H new ATOM 0 HG2 MET A 13 10.947 -13.347 -4.150 1.00 45.33 H new ATOM 0 HG3 MET A 13 11.036 -14.216 -5.669 1.00 45.33 H new ATOM 0 HE1 MET A 13 9.440 -17.562 -5.063 1.00 12.15 H new ATOM 0 HE2 MET A 13 9.833 -16.241 -6.189 1.00 12.15 H new ATOM 0 HE3 MET A 13 11.139 -17.182 -5.431 1.00 12.15 H new ATOM 241 N SER A 14 12.299 -15.770 -7.386 1.00 61.11 N ATOM 242 CA SER A 14 11.910 -16.919 -8.196 1.00 1.31 C ATOM 243 C SER A 14 12.722 -16.974 -9.486 1.00 45.22 C ATOM 244 O SER A 14 12.635 -17.938 -10.246 1.00 53.41 O ATOM 245 CB SER A 14 10.417 -16.857 -8.522 1.00 73.04 C ATOM 246 OG SER A 14 10.148 -17.431 -9.790 1.00 34.34 O ATOM 0 H SER A 14 11.809 -14.906 -7.617 1.00 61.11 H new ATOM 0 HA SER A 14 12.112 -17.823 -7.621 1.00 1.31 H new ATOM 0 HB2 SER A 14 9.851 -17.384 -7.753 1.00 73.04 H new ATOM 0 HB3 SER A 14 10.082 -15.820 -8.510 1.00 73.04 H new ATOM 0 HG SER A 14 10.863 -18.059 -10.023 1.00 34.34 H new ATOM 252 N GLU A 15 13.513 -15.932 -9.726 1.00 14.14 N ATOM 253 CA GLU A 15 14.340 -15.861 -10.924 1.00 61.01 C ATOM 254 C GLU A 15 15.199 -17.114 -11.067 1.00 71.32 C ATOM 255 O GLU A 15 15.558 -17.511 -12.175 1.00 44.40 O ATOM 256 CB GLU A 15 15.233 -14.620 -10.881 1.00 45.54 C ATOM 257 CG GLU A 15 15.204 -13.804 -12.163 1.00 62.22 C ATOM 258 CD GLU A 15 16.041 -14.422 -13.267 1.00 1.43 C ATOM 259 OE1 GLU A 15 16.878 -15.296 -12.957 1.00 53.23 O ATOM 260 OE2 GLU A 15 15.860 -14.031 -14.439 1.00 31.03 O ATOM 0 H GLU A 15 13.598 -15.126 -9.106 1.00 14.14 H new ATOM 0 HA GLU A 15 13.678 -15.794 -11.788 1.00 61.01 H new ATOM 0 HB2 GLU A 15 14.921 -13.987 -10.050 1.00 45.54 H new ATOM 0 HB3 GLU A 15 16.259 -14.928 -10.679 1.00 45.54 H new ATOM 0 HG2 GLU A 15 14.173 -13.707 -12.504 1.00 62.22 H new ATOM 0 HG3 GLU A 15 15.567 -12.797 -11.957 1.00 62.22 H new ATOM 267 N GLY A 16 15.525 -17.734 -9.937 1.00 13.24 N ATOM 268 CA GLY A 16 16.339 -18.935 -9.957 1.00 0.10 C ATOM 269 C GLY A 16 17.815 -18.638 -9.777 1.00 35.12 C ATOM 270 O GLY A 16 18.668 -19.392 -10.243 1.00 11.31 O ATOM 0 H GLY A 16 15.240 -17.426 -9.008 1.00 13.24 H new ATOM 0 HA2 GLY A 16 16.008 -19.608 -9.166 1.00 0.10 H new ATOM 0 HA3 GLY A 16 16.189 -19.456 -10.902 1.00 0.10 H new ATOM 274 N GLY A 17 18.116 -17.535 -9.099 1.00 44.41 N ATOM 275 CA GLY A 17 19.500 -17.158 -8.872 1.00 75.43 C ATOM 276 C GLY A 17 19.840 -15.811 -9.477 1.00 4.34 C ATOM 277 O GLY A 17 20.657 -15.705 -10.391 1.00 65.45 O ATOM 0 H GLY A 17 17.427 -16.896 -8.703 1.00 44.41 H new ATOM 0 HA2 GLY A 17 19.695 -17.131 -7.800 1.00 75.43 H new ATOM 0 HA3 GLY A 17 20.155 -17.919 -9.296 1.00 75.43 H new ATOM 281 N PRO A 18 19.204 -14.749 -8.961 1.00 55.43 N ATOM 282 CA PRO A 18 19.427 -13.382 -9.442 1.00 12.22 C ATOM 283 C PRO A 18 20.809 -12.856 -9.071 1.00 43.35 C ATOM 284 O PRO A 18 21.348 -13.153 -8.005 1.00 71.11 O ATOM 285 CB PRO A 18 18.339 -12.574 -8.730 1.00 52.54 C ATOM 286 CG PRO A 18 18.030 -13.355 -7.500 1.00 2.41 C ATOM 287 CD PRO A 18 18.217 -14.800 -7.869 1.00 72.24 C ATOM 0 HA PRO A 18 19.381 -13.320 -10.529 1.00 12.22 H new ATOM 0 HB2 PRO A 18 18.688 -11.571 -8.485 1.00 52.54 H new ATOM 0 HB3 PRO A 18 17.456 -12.460 -9.358 1.00 52.54 H new ATOM 0 HG2 PRO A 18 18.692 -13.072 -6.682 1.00 2.41 H new ATOM 0 HG3 PRO A 18 17.010 -13.167 -7.164 1.00 2.41 H new ATOM 0 HD2 PRO A 18 18.581 -15.386 -7.025 1.00 72.24 H new ATOM 0 HD3 PRO A 18 17.282 -15.256 -8.194 1.00 72.24 H new ATOM 295 N PRO A 19 21.399 -12.055 -9.971 1.00 50.42 N ATOM 296 CA PRO A 19 22.726 -11.469 -9.760 1.00 63.31 C ATOM 297 C PRO A 19 22.724 -10.405 -8.668 1.00 54.34 C ATOM 298 O PRO A 19 21.758 -9.657 -8.520 1.00 1.15 O ATOM 299 CB PRO A 19 23.058 -10.843 -11.117 1.00 14.00 C ATOM 300 CG PRO A 19 21.733 -10.566 -11.740 1.00 70.31 C ATOM 301 CD PRO A 19 20.815 -11.658 -11.264 1.00 1.15 C ATOM 0 HA PRO A 19 23.451 -12.213 -9.430 1.00 63.31 H new ATOM 0 HB2 PRO A 19 23.639 -9.928 -11.000 1.00 14.00 H new ATOM 0 HB3 PRO A 19 23.651 -11.521 -11.731 1.00 14.00 H new ATOM 0 HG2 PRO A 19 21.360 -9.586 -11.444 1.00 70.31 H new ATOM 0 HG3 PRO A 19 21.806 -10.564 -12.828 1.00 70.31 H new ATOM 0 HD2 PRO A 19 19.791 -11.301 -11.150 1.00 1.15 H new ATOM 0 HD3 PRO A 19 20.786 -12.492 -11.965 1.00 1.15 H new ATOM 309 N GLY A 20 23.812 -10.342 -7.907 1.00 14.34 N ATOM 310 CA GLY A 20 23.914 -9.365 -6.838 1.00 54.34 C ATOM 311 C GLY A 20 23.892 -10.004 -5.464 1.00 52.11 C ATOM 312 O GLY A 20 24.181 -9.349 -4.463 1.00 63.31 O ATOM 0 H GLY A 20 24.625 -10.950 -8.011 1.00 14.34 H new ATOM 0 HA2 GLY A 20 24.837 -8.797 -6.956 1.00 54.34 H new ATOM 0 HA3 GLY A 20 23.090 -8.656 -6.919 1.00 54.34 H new ATOM 316 N ALA A 21 23.546 -11.286 -5.415 1.00 71.20 N ATOM 317 CA ALA A 21 23.488 -12.014 -4.153 1.00 53.14 C ATOM 318 C ALA A 21 22.348 -11.504 -3.278 1.00 21.22 C ATOM 319 O ALA A 21 22.418 -11.572 -2.051 1.00 63.12 O ATOM 320 CB ALA A 21 24.814 -11.900 -3.416 1.00 51.45 C ATOM 0 H ALA A 21 23.302 -11.842 -6.234 1.00 71.20 H new ATOM 0 HA ALA A 21 23.299 -13.064 -4.376 1.00 53.14 H new ATOM 0 HB1 ALA A 21 24.756 -12.448 -2.476 1.00 51.45 H new ATOM 0 HB2 ALA A 21 25.610 -12.319 -4.032 1.00 51.45 H new ATOM 0 HB3 ALA A 21 25.028 -10.851 -3.212 1.00 51.45 H new ATOM 326 N GLU A 22 21.300 -10.993 -3.916 1.00 71.54 N ATOM 327 CA GLU A 22 20.146 -10.471 -3.194 1.00 2.02 C ATOM 328 C GLU A 22 18.922 -11.357 -3.409 1.00 45.10 C ATOM 329 O GLU A 22 18.021 -11.036 -4.183 1.00 54.41 O ATOM 330 CB GLU A 22 19.840 -9.041 -3.643 1.00 53.15 C ATOM 331 CG GLU A 22 20.304 -7.981 -2.659 1.00 52.41 C ATOM 332 CD GLU A 22 19.290 -6.868 -2.479 1.00 52.55 C ATOM 333 OE1 GLU A 22 18.351 -7.043 -1.675 1.00 24.22 O ATOM 334 OE2 GLU A 22 19.436 -5.820 -3.144 1.00 75.22 O ATOM 0 H GLU A 22 21.226 -10.929 -4.931 1.00 71.54 H new ATOM 0 HA GLU A 22 20.387 -10.467 -2.131 1.00 2.02 H new ATOM 0 HB2 GLU A 22 20.316 -8.862 -4.607 1.00 53.15 H new ATOM 0 HB3 GLU A 22 18.765 -8.939 -3.794 1.00 53.15 H new ATOM 0 HG2 GLU A 22 20.501 -8.448 -1.694 1.00 52.41 H new ATOM 0 HG3 GLU A 22 21.246 -7.556 -3.006 1.00 52.41 H new ATOM 341 N PRO A 23 18.890 -12.500 -2.708 1.00 74.14 N ATOM 342 CA PRO A 23 17.783 -13.456 -2.805 1.00 72.43 C ATOM 343 C PRO A 23 16.499 -12.922 -2.180 1.00 74.14 C ATOM 344 O PRO A 23 16.233 -13.147 -1.000 1.00 55.11 O ATOM 345 CB PRO A 23 18.293 -14.670 -2.024 1.00 1.20 C ATOM 346 CG PRO A 23 19.289 -14.112 -1.066 1.00 74.41 C ATOM 347 CD PRO A 23 19.930 -12.947 -1.767 1.00 62.01 C ATOM 0 HA PRO A 23 17.525 -13.676 -3.841 1.00 72.43 H new ATOM 0 HB2 PRO A 23 17.480 -15.175 -1.501 1.00 1.20 H new ATOM 0 HB3 PRO A 23 18.750 -15.404 -2.687 1.00 1.20 H new ATOM 0 HG2 PRO A 23 18.806 -13.794 -0.142 1.00 74.41 H new ATOM 0 HG3 PRO A 23 20.032 -14.862 -0.795 1.00 74.41 H new ATOM 0 HD2 PRO A 23 20.204 -12.158 -1.067 1.00 62.01 H new ATOM 0 HD3 PRO A 23 20.841 -13.243 -2.286 1.00 62.01 H new ATOM 355 N GLN A 24 15.707 -12.215 -2.980 1.00 13.21 N ATOM 356 CA GLN A 24 14.450 -11.649 -2.504 1.00 3.45 C ATOM 357 C GLN A 24 13.707 -12.642 -1.617 1.00 21.23 C ATOM 358 O GLN A 24 13.254 -12.298 -0.525 1.00 11.44 O ATOM 359 CB GLN A 24 13.568 -11.243 -3.686 1.00 24.41 C ATOM 360 CG GLN A 24 13.906 -9.875 -4.256 1.00 64.42 C ATOM 361 CD GLN A 24 15.399 -9.619 -4.312 1.00 65.00 C ATOM 362 OE1 GLN A 24 16.045 -9.863 -5.332 1.00 2.12 O ATOM 363 NE2 GLN A 24 15.957 -9.124 -3.213 1.00 70.21 N ATOM 0 H GLN A 24 15.913 -12.021 -3.960 1.00 13.21 H new ATOM 0 HA GLN A 24 14.681 -10.763 -1.912 1.00 3.45 H new ATOM 0 HB2 GLN A 24 13.665 -11.990 -4.474 1.00 24.41 H new ATOM 0 HB3 GLN A 24 12.525 -11.248 -3.369 1.00 24.41 H new ATOM 0 HG2 GLN A 24 13.489 -9.791 -5.259 1.00 64.42 H new ATOM 0 HG3 GLN A 24 13.432 -9.105 -3.648 1.00 64.42 H new ATOM 0 HE21 GLN A 24 15.384 -8.937 -2.390 1.00 70.21 H new ATOM 0 HE22 GLN A 24 16.958 -8.931 -3.192 1.00 70.21 H new TER 372 GLN A 24