USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 37:sc= 0.193 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0231) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0347) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.0184 (180deg=-0.21) USER MOD Single : A 21 GLN : amide:sc= -0.572 X(o=-0.57,f=-0.83) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 0.697 (180deg=0.385) USER MOD Single : A 28 GLN : amide:sc= -0.619 K(o=-0.62,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= -0.0222 (180deg=-0.207) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.580 -6.813 2.354 1.00 0.95 C HETATM 2 O ACE A 0 12.996 -5.713 2.724 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.345 -8.069 2.675 1.00 1.17 C HETATM 0 H1 ACE A 0 12.719 -8.735 3.269 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.630 -8.568 1.749 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.241 -7.815 3.240 1.00 1.17 H new ATOM 7 N PRO A 1 11.450 -6.947 1.643 1.00 0.84 N ATOM 8 CA PRO A 1 10.569 -5.817 1.333 1.00 0.69 C ATOM 9 C PRO A 1 9.898 -5.246 2.582 1.00 0.57 C ATOM 10 O PRO A 1 9.847 -5.904 3.625 1.00 0.60 O ATOM 11 CB PRO A 1 9.519 -6.421 0.395 1.00 0.75 C ATOM 12 CG PRO A 1 9.546 -7.886 0.650 1.00 0.91 C ATOM 13 CD PRO A 1 10.942 -8.217 1.092 1.00 0.97 C ATOM 0 HA PRO A 1 11.120 -4.984 0.895 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.531 -6.007 0.595 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.752 -6.201 -0.647 1.00 0.75 H new ATOM 0 HG2 PRO A 1 8.821 -8.160 1.417 1.00 0.91 H new ATOM 0 HG3 PRO A 1 9.282 -8.441 -0.250 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.947 -9.008 1.842 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.553 -8.564 0.259 1.00 0.97 H new ATOM 21 N PRO A 2 9.381 -4.013 2.498 1.00 0.51 N ATOM 22 CA PRO A 2 8.660 -3.387 3.603 1.00 0.47 C ATOM 23 C PRO A 2 7.232 -3.913 3.718 1.00 0.42 C ATOM 24 O PRO A 2 6.800 -4.735 2.908 1.00 0.43 O ATOM 25 CB PRO A 2 8.665 -1.905 3.232 1.00 0.50 C ATOM 26 CG PRO A 2 8.778 -1.862 1.747 1.00 0.55 C ATOM 27 CD PRO A 2 9.457 -3.135 1.315 1.00 0.56 C ATOM 0 HA PRO A 2 9.119 -3.593 4.570 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.752 -1.414 3.570 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.500 -1.386 3.703 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.793 -1.777 1.289 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.353 -0.992 1.430 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.955 -3.581 0.457 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.491 -2.954 1.021 1.00 0.56 H new ATOM 35 N THR A 3 6.511 -3.439 4.727 1.00 0.45 N ATOM 36 CA THR A 3 5.134 -3.853 4.949 1.00 0.45 C ATOM 37 C THR A 3 4.255 -3.520 3.746 1.00 0.38 C ATOM 38 O THR A 3 3.997 -2.349 3.460 1.00 0.44 O ATOM 39 CB THR A 3 4.559 -3.177 6.207 1.00 0.57 C ATOM 40 OG1 THR A 3 4.844 -1.773 6.179 1.00 0.63 O ATOM 41 CG2 THR A 3 5.138 -3.792 7.472 1.00 0.70 C ATOM 0 H THR A 3 6.861 -2.764 5.407 1.00 0.45 H new ATOM 0 HA THR A 3 5.137 -4.934 5.091 1.00 0.45 H new ATOM 0 HB THR A 3 3.480 -3.331 6.213 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.771 -1.443 5.259 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.714 -3.295 8.345 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.894 -4.854 7.505 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.221 -3.668 7.474 1.00 0.70 H new ATOM 49 N LYS A 4 3.821 -4.547 3.031 1.00 0.36 N ATOM 50 CA LYS A 4 2.981 -4.353 1.865 1.00 0.32 C ATOM 51 C LYS A 4 1.508 -4.480 2.233 1.00 0.30 C ATOM 52 O LYS A 4 1.107 -5.415 2.930 1.00 0.37 O ATOM 53 CB LYS A 4 3.355 -5.343 0.762 1.00 0.40 C ATOM 54 CG LYS A 4 3.284 -6.803 1.171 1.00 0.54 C ATOM 55 CD LYS A 4 4.112 -7.662 0.235 1.00 0.91 C ATOM 56 CE LYS A 4 3.558 -7.658 -1.182 1.00 1.42 C ATOM 57 NZ LYS A 4 4.457 -8.370 -2.128 1.00 1.96 N ATOM 0 H LYS A 4 4.038 -5.522 3.240 1.00 0.36 H new ATOM 0 HA LYS A 4 3.148 -3.344 1.487 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.693 -5.185 -0.089 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.367 -5.123 0.423 1.00 0.40 H new ATOM 0 HG2 LYS A 4 3.645 -6.918 2.193 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.247 -7.139 1.160 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.140 -7.299 0.224 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.140 -8.685 0.611 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.575 -8.130 -1.189 1.00 1.42 H new ATOM 0 HE3 LYS A 4 3.420 -6.629 -1.516 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.046 -8.346 -3.083 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 5.387 -7.905 -2.140 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.568 -9.358 -1.824 1.00 1.96 H new ATOM 71 N PRO A 5 0.684 -3.523 1.793 1.00 0.29 N ATOM 72 CA PRO A 5 -0.745 -3.538 2.074 1.00 0.33 C ATOM 73 C PRO A 5 -1.490 -4.513 1.169 1.00 0.33 C ATOM 74 O PRO A 5 -1.134 -4.685 -0.002 1.00 0.42 O ATOM 75 CB PRO A 5 -1.173 -2.097 1.803 1.00 0.38 C ATOM 76 CG PRO A 5 -0.191 -1.566 0.815 1.00 0.44 C ATOM 77 CD PRO A 5 1.084 -2.355 0.984 1.00 0.36 C ATOM 0 HA PRO A 5 -0.968 -3.869 3.088 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.188 -2.057 1.407 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.165 -1.507 2.719 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.574 -1.667 -0.200 1.00 0.44 H new ATOM 0 HG3 PRO A 5 -0.011 -0.504 0.984 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.494 -2.659 0.021 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.852 -1.767 1.486 1.00 0.36 H new ATOM 85 N THR A 6 -2.512 -5.151 1.720 1.00 0.41 N ATOM 86 CA THR A 6 -3.287 -6.144 0.988 1.00 0.48 C ATOM 87 C THR A 6 -4.018 -5.510 -0.194 1.00 0.36 C ATOM 88 O THR A 6 -4.472 -4.366 -0.117 1.00 0.34 O ATOM 89 CB THR A 6 -4.296 -6.856 1.918 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.098 -7.788 1.180 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.197 -5.853 2.623 1.00 0.74 C ATOM 0 H THR A 6 -2.826 -4.998 2.678 1.00 0.41 H new ATOM 0 HA THR A 6 -2.588 -6.886 0.603 1.00 0.48 H new ATOM 0 HB THR A 6 -3.722 -7.397 2.670 1.00 0.68 H new ATOM 0 HG1 THR A 6 -5.729 -8.229 1.787 1.00 0.79 H new ATOM 0 HG21 THR A 6 -5.896 -6.383 3.270 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.589 -5.177 3.223 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.753 -5.279 1.881 1.00 0.74 H new ATOM 99 N LYS A 7 -4.110 -6.255 -1.289 1.00 0.36 N ATOM 100 CA LYS A 7 -4.762 -5.775 -2.498 1.00 0.30 C ATOM 101 C LYS A 7 -6.252 -5.555 -2.259 1.00 0.28 C ATOM 102 O LYS A 7 -6.946 -6.439 -1.749 1.00 0.37 O ATOM 103 CB LYS A 7 -4.576 -6.785 -3.633 1.00 0.38 C ATOM 104 CG LYS A 7 -3.123 -7.073 -3.981 1.00 0.52 C ATOM 105 CD LYS A 7 -2.412 -5.833 -4.492 1.00 0.64 C ATOM 106 CE LYS A 7 -1.023 -6.159 -5.022 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.130 -6.704 -3.964 1.00 1.68 N ATOM 0 H LYS A 7 -3.737 -7.202 -1.363 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.304 -4.825 -2.774 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.063 -7.720 -3.356 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.084 -6.412 -4.523 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.606 -7.452 -3.099 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.078 -7.856 -4.738 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -3.005 -5.374 -5.283 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.332 -5.102 -3.688 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -1.106 -6.883 -5.833 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.576 -5.258 -5.443 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.823 -6.847 -4.354 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.082 -6.033 -3.171 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.506 -7.613 -3.626 1.00 1.68 H new ATOM 121 N PRO A 8 -6.759 -4.368 -2.616 1.00 0.30 N ATOM 122 CA PRO A 8 -8.181 -4.068 -2.527 1.00 0.36 C ATOM 123 C PRO A 8 -8.961 -4.602 -3.727 1.00 0.28 C ATOM 124 O PRO A 8 -9.054 -3.951 -4.768 1.00 0.35 O ATOM 125 CB PRO A 8 -8.209 -2.543 -2.497 1.00 0.55 C ATOM 126 CG PRO A 8 -7.003 -2.117 -3.258 1.00 0.73 C ATOM 127 CD PRO A 8 -5.979 -3.213 -3.104 1.00 0.37 C ATOM 0 HA PRO A 8 -8.650 -4.533 -1.660 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.120 -2.157 -2.954 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.182 -2.168 -1.474 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.245 -1.960 -4.309 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.618 -1.172 -2.875 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.487 -3.435 -4.051 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.198 -2.932 -2.398 1.00 0.37 H new ATOM 135 N GLY A 9 -9.488 -5.807 -3.591 1.00 0.31 N ATOM 136 CA GLY A 9 -10.294 -6.383 -4.647 1.00 0.37 C ATOM 137 C GLY A 9 -11.767 -6.248 -4.357 1.00 0.47 C ATOM 138 O GLY A 9 -12.469 -5.453 -4.984 1.00 0.51 O ATOM 0 H GLY A 9 -9.373 -6.398 -2.768 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.062 -5.891 -5.592 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.041 -7.437 -4.765 1.00 0.37 H new ATOM 142 N ASP A 10 -12.224 -7.006 -3.381 1.00 0.62 N ATOM 143 CA ASP A 10 -13.619 -6.961 -2.954 1.00 0.82 C ATOM 144 C ASP A 10 -13.798 -5.924 -1.853 1.00 0.85 C ATOM 145 O ASP A 10 -14.893 -5.420 -1.615 1.00 1.09 O ATOM 146 CB ASP A 10 -14.070 -8.340 -2.465 1.00 1.05 C ATOM 147 CG ASP A 10 -15.489 -8.336 -1.930 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.670 -8.475 -0.701 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.430 -8.179 -2.734 1.00 2.32 O ATOM 0 H ASP A 10 -11.648 -7.668 -2.861 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.237 -6.676 -3.806 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.998 -9.054 -3.286 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.392 -8.683 -1.683 1.00 1.05 H new ATOM 154 N ASN A 11 -12.697 -5.595 -1.206 1.00 0.71 N ATOM 155 CA ASN A 11 -12.695 -4.621 -0.123 1.00 0.81 C ATOM 156 C ASN A 11 -12.224 -3.268 -0.640 1.00 0.62 C ATOM 157 O ASN A 11 -11.790 -2.412 0.125 1.00 0.71 O ATOM 158 CB ASN A 11 -11.789 -5.095 1.019 1.00 1.00 C ATOM 159 CG ASN A 11 -12.232 -6.421 1.611 1.00 1.72 C ATOM 160 OD1 ASN A 11 -11.842 -7.489 1.137 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.038 -6.364 2.659 1.00 2.49 N ATOM 0 H ASN A 11 -11.780 -5.991 -1.412 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.711 -4.520 0.259 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -10.768 -5.190 0.650 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.776 -4.339 1.804 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.358 -7.224 3.103 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.339 -5.460 3.022 1.00 2.49 H new ATOM 168 N ALA A 12 -12.329 -3.079 -1.951 1.00 0.42 N ATOM 169 CA ALA A 12 -11.814 -1.882 -2.616 1.00 0.31 C ATOM 170 C ALA A 12 -12.748 -0.685 -2.470 1.00 0.32 C ATOM 171 O ALA A 12 -12.818 0.171 -3.356 1.00 0.40 O ATOM 172 CB ALA A 12 -11.584 -2.173 -4.083 1.00 0.32 C ATOM 0 H ALA A 12 -12.771 -3.747 -2.583 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.874 -1.621 -2.131 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.200 -1.279 -4.575 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -10.861 -2.982 -4.184 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.525 -2.468 -4.547 1.00 0.32 H new ATOM 178 N THR A 13 -13.450 -0.626 -1.355 1.00 0.36 N ATOM 179 CA THR A 13 -14.304 0.511 -1.043 1.00 0.43 C ATOM 180 C THR A 13 -13.487 1.793 -1.011 1.00 0.33 C ATOM 181 O THR A 13 -12.302 1.760 -0.689 1.00 0.24 O ATOM 182 CB THR A 13 -14.999 0.336 0.320 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.051 -0.087 1.310 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.137 -0.659 0.231 1.00 0.74 C ATOM 0 H THR A 13 -13.447 -1.357 -0.643 1.00 0.36 H new ATOM 0 HA THR A 13 -15.063 0.569 -1.823 1.00 0.43 H new ATOM 0 HB THR A 13 -15.414 1.301 0.612 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.504 -0.193 2.172 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.608 -0.761 1.209 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.873 -0.306 -0.491 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.750 -1.627 -0.088 1.00 0.74 H new ATOM 192 N PRO A 14 -14.105 2.940 -1.338 1.00 0.40 N ATOM 193 CA PRO A 14 -13.413 4.233 -1.353 1.00 0.38 C ATOM 194 C PRO A 14 -12.649 4.493 -0.058 1.00 0.30 C ATOM 195 O PRO A 14 -11.530 5.009 -0.076 1.00 0.32 O ATOM 196 CB PRO A 14 -14.550 5.241 -1.512 1.00 0.52 C ATOM 197 CG PRO A 14 -15.642 4.492 -2.189 1.00 0.68 C ATOM 198 CD PRO A 14 -15.525 3.068 -1.720 1.00 0.56 C ATOM 0 HA PRO A 14 -12.664 4.287 -2.143 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.876 5.623 -0.545 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.235 6.100 -2.105 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.617 4.908 -1.933 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.544 4.555 -3.273 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.186 2.869 -0.876 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.793 2.364 -2.508 1.00 0.56 H new ATOM 206 N GLU A 15 -13.250 4.101 1.060 1.00 0.34 N ATOM 207 CA GLU A 15 -12.655 4.330 2.365 1.00 0.38 C ATOM 208 C GLU A 15 -11.392 3.497 2.570 1.00 0.32 C ATOM 209 O GLU A 15 -10.393 3.986 3.098 1.00 0.39 O ATOM 210 CB GLU A 15 -13.668 4.042 3.464 1.00 0.53 C ATOM 211 CG GLU A 15 -14.815 5.037 3.494 1.00 0.69 C ATOM 212 CD GLU A 15 -14.333 6.475 3.517 1.00 1.65 C ATOM 213 OE1 GLU A 15 -13.852 6.933 4.575 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.428 7.153 2.472 1.00 2.44 O ATOM 0 H GLU A 15 -14.150 3.623 1.085 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.364 5.379 2.415 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.070 3.038 3.326 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.161 4.052 4.429 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.449 4.883 2.621 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.432 4.849 4.373 1.00 0.69 H new ATOM 221 N LYS A 16 -11.432 2.242 2.149 1.00 0.27 N ATOM 222 CA LYS A 16 -10.290 1.354 2.330 1.00 0.26 C ATOM 223 C LYS A 16 -9.276 1.567 1.217 1.00 0.19 C ATOM 224 O LYS A 16 -8.080 1.358 1.399 1.00 0.25 O ATOM 225 CB LYS A 16 -10.741 -0.104 2.356 1.00 0.30 C ATOM 226 CG LYS A 16 -9.689 -1.054 2.908 1.00 0.44 C ATOM 227 CD LYS A 16 -10.199 -2.483 2.946 1.00 1.16 C ATOM 228 CE LYS A 16 -9.231 -3.411 3.659 1.00 1.17 C ATOM 229 NZ LYS A 16 -7.915 -3.486 2.976 1.00 1.80 N ATOM 0 H LYS A 16 -12.234 1.817 1.684 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.821 1.589 3.285 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.645 -0.186 2.959 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -11.003 -0.413 1.344 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.791 -1.003 2.292 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.405 -0.741 3.913 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -11.165 -2.510 3.449 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.360 -2.838 1.928 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -9.087 -3.065 4.683 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -9.665 -4.409 3.718 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.318 -4.194 3.449 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -8.055 -3.759 1.982 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -7.449 -2.557 3.017 1.00 1.80 H new ATOM 243 N LEU A 17 -9.770 1.986 0.064 1.00 0.14 N ATOM 244 CA LEU A 17 -8.926 2.267 -1.084 1.00 0.13 C ATOM 245 C LEU A 17 -7.970 3.416 -0.785 1.00 0.15 C ATOM 246 O LEU A 17 -6.784 3.344 -1.104 1.00 0.19 O ATOM 247 CB LEU A 17 -9.801 2.601 -2.291 1.00 0.18 C ATOM 248 CG LEU A 17 -9.066 2.845 -3.608 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.360 1.586 -4.082 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.047 3.334 -4.656 1.00 0.36 C ATOM 0 H LEU A 17 -10.764 2.140 -0.102 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.328 1.383 -1.307 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.508 1.784 -2.439 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.386 3.490 -2.055 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.305 3.609 -3.446 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.845 1.789 -5.021 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.635 1.271 -3.332 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.093 0.793 -4.234 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.520 3.507 -5.594 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.822 2.582 -4.808 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.505 4.264 -4.320 1.00 0.36 H new ATOM 262 N ALA A 18 -8.487 4.473 -0.167 1.00 0.16 N ATOM 263 CA ALA A 18 -7.655 5.600 0.239 1.00 0.21 C ATOM 264 C ALA A 18 -6.674 5.167 1.322 1.00 0.20 C ATOM 265 O ALA A 18 -5.530 5.613 1.352 1.00 0.23 O ATOM 266 CB ALA A 18 -8.518 6.753 0.727 1.00 0.27 C ATOM 0 H ALA A 18 -9.476 4.573 0.063 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.087 5.943 -0.626 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -7.879 7.584 1.026 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.182 7.075 -0.075 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.112 6.427 1.581 1.00 0.27 H new ATOM 272 N LYS A 19 -7.131 4.280 2.198 1.00 0.19 N ATOM 273 CA LYS A 19 -6.279 3.709 3.234 1.00 0.22 C ATOM 274 C LYS A 19 -5.148 2.899 2.601 1.00 0.22 C ATOM 275 O LYS A 19 -4.007 2.936 3.060 1.00 0.27 O ATOM 276 CB LYS A 19 -7.113 2.826 4.166 1.00 0.29 C ATOM 277 CG LYS A 19 -6.303 2.142 5.253 1.00 0.43 C ATOM 278 CD LYS A 19 -7.186 1.300 6.158 1.00 1.34 C ATOM 279 CE LYS A 19 -6.366 0.555 7.198 1.00 1.73 C ATOM 280 NZ LYS A 19 -5.569 1.476 8.048 1.00 2.54 N ATOM 0 H LYS A 19 -8.092 3.939 2.211 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.839 4.518 3.818 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.887 3.436 4.632 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.621 2.066 3.572 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.540 1.511 4.797 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.782 2.893 5.847 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.913 1.940 6.657 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.749 0.586 5.557 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -7.031 -0.035 7.829 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -5.697 -0.145 6.698 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -5.161 0.947 8.845 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -4.804 1.895 7.482 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -6.184 2.231 8.413 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.484 2.174 1.539 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.504 1.415 0.773 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.217 0.609 -0.323 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.296 -0.185 -1.222 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.107 0.176 -2.550 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.269 -0.549 -3.373 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.604 -1.656 -2.873 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.754 -2.399 -3.680 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.144 -2.295 -5.057 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.778 -2.029 -1.560 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.620 -1.298 -0.744 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.473 2.359 0.164 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.272 2.106 0.225 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.161 -2.670 -5.177 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.103 -1.251 -5.369 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.465 -2.885 -5.673 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.922 -0.076 0.149 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.801 1.294 -0.938 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.475 2.112 1.304 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.253 -2.899 -1.165 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.131 -0.251 -4.412 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.755 -1.601 0.294 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.629 1.046 -2.949 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.985 0.722 1.435 1.00 0.22 H new ATOM 318 N GLN A 21 -3.956 3.460 -0.400 1.00 0.21 N ATOM 319 CA GLN A 21 -3.089 4.480 -0.979 1.00 0.26 C ATOM 320 C GLN A 21 -2.193 5.100 0.086 1.00 0.29 C ATOM 321 O GLN A 21 -1.003 5.313 -0.134 1.00 0.34 O ATOM 322 CB GLN A 21 -3.930 5.569 -1.639 1.00 0.27 C ATOM 323 CG GLN A 21 -4.769 5.067 -2.798 1.00 0.30 C ATOM 324 CD GLN A 21 -5.518 6.180 -3.500 1.00 1.32 C ATOM 325 OE1 GLN A 21 -5.054 7.320 -3.550 1.00 1.99 O ATOM 326 NE2 GLN A 21 -6.681 5.863 -4.045 1.00 1.78 N ATOM 0 H GLN A 21 -4.952 3.670 -0.469 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.458 4.004 -1.730 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.587 6.013 -0.891 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.271 6.361 -1.994 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.124 4.559 -3.515 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.482 4.328 -2.432 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -7.030 4.907 -3.981 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -7.228 6.575 -4.529 1.00 1.78 H new ATOM 335 N ALA A 22 -2.780 5.381 1.239 1.00 0.27 N ATOM 336 CA ALA A 22 -2.048 5.969 2.351 1.00 0.33 C ATOM 337 C ALA A 22 -0.952 5.031 2.846 1.00 0.31 C ATOM 338 O ALA A 22 0.133 5.470 3.229 1.00 0.34 O ATOM 339 CB ALA A 22 -3.000 6.318 3.484 1.00 0.38 C ATOM 0 H ALA A 22 -3.767 5.210 1.430 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.572 6.884 1.997 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.439 6.757 4.309 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.742 7.033 3.129 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.503 5.414 3.828 1.00 0.38 H new ATOM 345 N ASP A 23 -1.232 3.735 2.825 1.00 0.28 N ATOM 346 CA ASP A 23 -0.253 2.744 3.257 1.00 0.28 C ATOM 347 C ASP A 23 0.823 2.582 2.193 1.00 0.24 C ATOM 348 O ASP A 23 1.985 2.314 2.500 1.00 0.24 O ATOM 349 CB ASP A 23 -0.921 1.401 3.551 1.00 0.30 C ATOM 350 CG ASP A 23 -0.066 0.512 4.439 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.136 0.644 5.677 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.686 -0.331 3.899 1.00 0.55 O ATOM 0 H ASP A 23 -2.123 3.346 2.516 1.00 0.28 H new ATOM 0 HA ASP A 23 0.208 3.095 4.180 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.883 1.574 4.033 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.123 0.885 2.612 1.00 0.30 H new ATOM 357 N LEU A 24 0.433 2.776 0.936 1.00 0.24 N ATOM 358 CA LEU A 24 1.378 2.767 -0.174 1.00 0.22 C ATOM 359 C LEU A 24 2.382 3.902 -0.032 1.00 0.23 C ATOM 360 O LEU A 24 3.522 3.781 -0.463 1.00 0.22 O ATOM 361 CB LEU A 24 0.656 2.891 -1.517 1.00 0.26 C ATOM 362 CG LEU A 24 -0.171 1.678 -1.936 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.833 1.941 -3.275 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.695 0.429 -2.011 1.00 0.27 C ATOM 0 H LEU A 24 -0.535 2.942 0.661 1.00 0.24 H new ATOM 0 HA LEU A 24 1.905 1.813 -0.147 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.001 3.760 -1.477 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.398 3.087 -2.291 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.942 1.510 -1.184 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.421 1.071 -3.567 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.486 2.810 -3.194 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.068 2.131 -4.028 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.082 -0.421 -2.311 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.489 0.580 -2.742 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.135 0.232 -1.033 1.00 0.27 H new ATOM 376 N ALA A 25 1.957 4.997 0.588 1.00 0.26 N ATOM 377 CA ALA A 25 2.835 6.140 0.814 1.00 0.30 C ATOM 378 C ALA A 25 4.015 5.747 1.694 1.00 0.28 C ATOM 379 O ALA A 25 5.105 6.316 1.598 1.00 0.33 O ATOM 380 CB ALA A 25 2.057 7.288 1.438 1.00 0.37 C ATOM 0 H ALA A 25 1.009 5.118 0.944 1.00 0.26 H new ATOM 0 HA ALA A 25 3.226 6.471 -0.148 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.725 8.134 1.601 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.250 7.587 0.769 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.638 6.968 2.392 1.00 0.37 H new ATOM 386 N LYS A 26 3.788 4.761 2.542 1.00 0.26 N ATOM 387 CA LYS A 26 4.828 4.226 3.405 1.00 0.28 C ATOM 388 C LYS A 26 5.558 3.083 2.703 1.00 0.22 C ATOM 389 O LYS A 26 6.788 3.021 2.699 1.00 0.22 O ATOM 390 CB LYS A 26 4.208 3.726 4.712 1.00 0.38 C ATOM 391 CG LYS A 26 3.511 4.813 5.520 1.00 0.49 C ATOM 392 CD LYS A 26 2.745 4.235 6.705 1.00 1.26 C ATOM 393 CE LYS A 26 1.579 3.373 6.243 1.00 1.78 C ATOM 394 NZ LYS A 26 0.823 2.779 7.376 1.00 2.48 N ATOM 0 H LYS A 26 2.881 4.309 2.653 1.00 0.26 H new ATOM 0 HA LYS A 26 5.546 5.016 3.628 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.489 2.939 4.484 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.989 3.276 5.325 1.00 0.38 H new ATOM 0 HG2 LYS A 26 4.250 5.529 5.879 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.824 5.361 4.875 1.00 0.49 H new ATOM 0 HD2 LYS A 26 3.419 3.639 7.321 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.374 5.046 7.332 1.00 1.26 H new ATOM 0 HE2 LYS A 26 0.903 3.977 5.637 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.954 2.574 5.603 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 0.332 1.921 7.054 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 1.482 2.534 8.142 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 0.125 3.466 7.726 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.783 2.187 2.106 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.325 1.016 1.425 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.186 0.083 1.002 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.625 -1.085 0.146 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.194 -1.201 -1.167 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.581 -2.262 -1.952 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.416 -3.235 -1.433 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.811 -4.312 -2.209 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.841 -4.565 -3.238 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.862 -3.140 -0.133 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.465 -2.071 0.650 1.00 1.06 C HETATM 419 C 0A1 A 27 6.168 1.394 0.209 1.00 0.15 C HETATM 420 O 0A1 A 27 7.353 1.077 0.154 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 3.877 -4.789 -2.782 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.746 -3.684 -3.873 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.163 -5.414 -3.841 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.695 -0.301 1.896 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.442 0.661 0.454 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.776 2.281 2.234 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.524 -3.903 0.276 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.230 -2.336 -2.981 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.817 -2.001 1.679 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.537 -0.438 -1.584 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.980 0.503 2.129 1.00 0.19 H new ATOM 432 N GLN A 28 5.558 2.092 -0.746 1.00 0.15 N ATOM 433 CA GLN A 28 6.183 2.354 -2.042 1.00 0.22 C ATOM 434 C GLN A 28 7.465 3.161 -1.905 1.00 0.27 C ATOM 435 O GLN A 28 8.372 3.028 -2.723 1.00 0.36 O ATOM 436 CB GLN A 28 5.214 3.086 -2.968 1.00 0.27 C ATOM 437 CG GLN A 28 4.017 2.248 -3.379 1.00 0.37 C ATOM 438 CD GLN A 28 3.071 2.993 -4.298 1.00 0.45 C ATOM 439 OE1 GLN A 28 2.945 4.217 -4.223 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.404 2.262 -5.175 1.00 0.38 N ATOM 0 H GLN A 28 4.624 2.490 -0.646 1.00 0.15 H new ATOM 0 HA GLN A 28 6.438 1.386 -2.473 1.00 0.22 H new ATOM 0 HB2 GLN A 28 4.861 3.989 -2.470 1.00 0.27 H new ATOM 0 HB3 GLN A 28 5.749 3.404 -3.863 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.366 1.344 -3.878 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.477 1.931 -2.487 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.538 1.251 -5.203 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.755 2.709 -5.823 1.00 0.38 H new ATOM 449 N LYS A 29 7.538 3.986 -0.871 1.00 0.26 N ATOM 450 CA LYS A 29 8.713 4.794 -0.620 1.00 0.36 C ATOM 451 C LYS A 29 9.921 3.905 -0.337 1.00 0.43 C ATOM 452 O LYS A 29 10.925 3.951 -1.050 1.00 0.55 O ATOM 453 CB LYS A 29 8.445 5.727 0.559 1.00 0.38 C ATOM 454 CG LYS A 29 9.661 6.516 0.994 1.00 0.53 C ATOM 455 CD LYS A 29 9.324 7.492 2.109 1.00 0.84 C ATOM 456 CE LYS A 29 10.560 8.227 2.604 1.00 1.50 C ATOM 457 NZ LYS A 29 11.546 7.306 3.230 1.00 2.36 N ATOM 0 H LYS A 29 6.789 4.111 -0.190 1.00 0.26 H new ATOM 0 HA LYS A 29 8.934 5.391 -1.505 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.649 6.421 0.289 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.083 5.139 1.402 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.438 5.831 1.332 1.00 0.53 H new ATOM 0 HG3 LYS A 29 10.066 7.062 0.142 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.590 8.214 1.751 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.864 6.954 2.938 1.00 0.84 H new ATOM 0 HE2 LYS A 29 11.030 8.748 1.770 1.00 1.50 H new ATOM 0 HE3 LYS A 29 10.264 8.987 3.328 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 12.251 7.859 3.759 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 11.054 6.660 3.880 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 12.024 6.754 2.490 1.00 2.36 H new ATOM 471 N ASP A 30 9.810 3.089 0.700 1.00 0.41 N ATOM 472 CA ASP A 30 10.888 2.185 1.077 1.00 0.52 C ATOM 473 C ASP A 30 11.068 1.090 0.026 1.00 0.49 C ATOM 474 O ASP A 30 12.182 0.635 -0.230 1.00 0.61 O ATOM 475 CB ASP A 30 10.609 1.573 2.450 1.00 0.57 C ATOM 476 CG ASP A 30 11.780 0.768 2.974 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.572 -0.381 3.409 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.916 1.283 2.958 1.00 0.94 O ATOM 0 H ASP A 30 8.984 3.034 1.296 1.00 0.41 H new ATOM 0 HA ASP A 30 11.815 2.756 1.133 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.373 2.368 3.157 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.730 0.931 2.387 1.00 0.57 H new ATOM 483 N LEU A 31 9.960 0.686 -0.588 1.00 0.37 N ATOM 484 CA LEU A 31 9.973 -0.331 -1.634 1.00 0.41 C ATOM 485 C LEU A 31 10.768 0.166 -2.844 1.00 0.58 C ATOM 486 O LEU A 31 11.443 -0.610 -3.520 1.00 0.65 O ATOM 487 CB LEU A 31 8.517 -0.681 -2.010 1.00 0.39 C ATOM 488 CG LEU A 31 8.269 -1.886 -2.934 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.496 -1.512 -4.382 1.00 1.16 C ATOM 490 CD2 LEU A 31 9.133 -3.079 -2.547 1.00 1.33 C ATOM 0 H LEU A 31 9.032 1.052 -0.376 1.00 0.37 H new ATOM 0 HA LEU A 31 10.465 -1.235 -1.274 1.00 0.41 H new ATOM 0 HB2 LEU A 31 7.968 -0.854 -1.085 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.076 0.196 -2.483 1.00 0.39 H new ATOM 0 HG LEU A 31 7.226 -2.179 -2.812 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.314 -2.381 -5.015 1.00 1.16 H new ATOM 0 HD12 LEU A 31 7.813 -0.710 -4.662 1.00 1.16 H new ATOM 0 HD13 LEU A 31 9.524 -1.176 -4.514 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.929 -3.910 -3.222 1.00 1.33 H new ATOM 0 HD22 LEU A 31 10.185 -2.804 -2.617 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.903 -3.378 -1.524 1.00 1.33 H new ATOM 502 N ALA A 32 10.689 1.467 -3.103 1.00 0.66 N ATOM 503 CA ALA A 32 11.442 2.083 -4.186 1.00 0.86 C ATOM 504 C ALA A 32 12.942 2.017 -3.916 1.00 0.94 C ATOM 505 O ALA A 32 13.742 1.836 -4.837 1.00 1.08 O ATOM 506 CB ALA A 32 11.003 3.525 -4.382 1.00 0.96 C ATOM 0 H ALA A 32 10.108 2.117 -2.574 1.00 0.66 H new ATOM 0 HA ALA A 32 11.237 1.526 -5.100 1.00 0.86 H new ATOM 0 HB1 ALA A 32 11.575 3.972 -5.195 1.00 0.96 H new ATOM 0 HB2 ALA A 32 9.941 3.552 -4.628 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.177 4.086 -3.464 1.00 0.96 H new ATOM 512 N ASP A 33 13.317 2.165 -2.650 1.00 0.91 N ATOM 513 CA ASP A 33 14.723 2.112 -2.260 1.00 1.06 C ATOM 514 C ASP A 33 15.196 0.665 -2.175 1.00 1.02 C ATOM 515 O ASP A 33 16.391 0.381 -2.247 1.00 1.18 O ATOM 516 CB ASP A 33 14.945 2.825 -0.922 1.00 1.12 C ATOM 517 CG ASP A 33 16.417 2.949 -0.566 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.154 3.669 -1.272 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.844 2.327 0.430 1.00 1.38 O ATOM 0 H ASP A 33 12.670 2.322 -1.878 1.00 0.91 H new ATOM 0 HA ASP A 33 15.308 2.627 -3.022 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.500 3.819 -0.966 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.428 2.279 -0.133 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.244 -0.246 -2.025 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.540 -1.669 -2.019 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.379 -2.456 -1.406 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.571 -3.956 -1.458 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.711 -4.761 -2.195 1.00 1.27 C HETATM 529 CE1 0A1 A 34 12.896 -6.127 -2.263 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.953 -6.712 -1.583 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.174 -8.086 -1.644 1.00 1.11 O HETATM 532 CM 0A1 A 34 12.972 -8.792 -2.003 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.816 -5.927 -0.845 1.00 1.52 C HETATM 534 CD2 0A1 A 34 14.624 -4.562 -0.788 1.00 1.45 C HETATM 535 C 0A1 A 34 14.822 -2.155 -3.439 1.00 0.88 C HETATM 536 O 0A1 A 34 13.904 -2.486 -4.192 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 12.200 -8.597 -1.259 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 12.628 -8.452 -2.980 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.176 -9.862 -2.042 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.252 -2.150 -0.368 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.459 -2.197 -1.930 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.357 0.092 -1.651 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 15.647 -6.385 -0.309 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.214 -6.743 -2.849 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.312 -3.949 -0.206 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 11.876 -4.306 -2.728 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.428 -1.837 -1.410 1.00 0.82 H new HETATM 548 N NH2 A 35 16.094 -2.175 -3.809 1.00 1.14 N TER 551 NH2 A 35