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 53:sc= 0.0842 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+ 156:sc= -0.146 (180deg=-0.758) 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+ 137:sc= -0.066 (180deg=-0.388) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.279 F(o=-2.1,f=-0.28) USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= 1.13 (180deg=0.77) USER MOD Single : A 28 GLN : amide:sc= -1.13 K(o=-1.1,f=-1.7) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -0.0213 (180deg=-0.187) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.752 -6.200 2.864 1.00 0.95 C HETATM 2 O ACE A 0 12.892 -4.995 3.081 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.660 -7.210 3.513 1.00 1.17 C HETATM 0 H1 ACE A 0 13.068 -7.893 4.122 1.00 1.17 H new HETATM 0 H2 ACE A 0 14.186 -7.774 2.743 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.384 -6.695 4.144 1.00 1.17 H new ATOM 7 N PRO A 1 11.805 -6.668 2.037 1.00 0.84 N ATOM 8 CA PRO A 1 10.768 -5.809 1.465 1.00 0.69 C ATOM 9 C PRO A 1 9.882 -5.197 2.546 1.00 0.57 C ATOM 10 O PRO A 1 9.714 -5.778 3.623 1.00 0.60 O ATOM 11 CB PRO A 1 9.946 -6.753 0.583 1.00 0.75 C ATOM 12 CG PRO A 1 10.786 -7.965 0.390 1.00 0.91 C ATOM 13 CD PRO A 1 11.669 -8.065 1.599 1.00 0.97 C ATOM 0 HA PRO A 1 11.196 -4.969 0.917 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.999 -7.006 1.059 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.708 -6.286 -0.373 1.00 0.75 H new ATOM 0 HG2 PRO A 1 10.166 -8.855 0.287 1.00 0.91 H new ATOM 0 HG3 PRO A 1 11.381 -7.884 -0.520 1.00 0.91 H new ATOM 0 HD2 PRO A 1 11.221 -8.687 2.374 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.636 -8.506 1.355 1.00 0.97 H new ATOM 21 N PRO A 2 9.300 -4.021 2.281 1.00 0.51 N ATOM 22 CA PRO A 2 8.427 -3.348 3.236 1.00 0.47 C ATOM 23 C PRO A 2 7.084 -4.054 3.357 1.00 0.42 C ATOM 24 O PRO A 2 6.790 -4.987 2.603 1.00 0.43 O ATOM 25 CB PRO A 2 8.244 -1.940 2.651 1.00 0.50 C ATOM 26 CG PRO A 2 9.155 -1.855 1.471 1.00 0.55 C ATOM 27 CD PRO A 2 9.425 -3.262 1.033 1.00 0.56 C ATOM 0 HA PRO A 2 8.850 -3.339 4.240 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.208 -1.773 2.355 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.491 -1.177 3.389 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.694 -1.281 0.667 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.083 -1.347 1.734 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.708 -3.597 0.283 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.417 -3.366 0.594 1.00 0.56 H new ATOM 35 N THR A 3 6.274 -3.621 4.306 1.00 0.45 N ATOM 36 CA THR A 3 4.971 -4.213 4.522 1.00 0.45 C ATOM 37 C THR A 3 4.006 -3.861 3.396 1.00 0.38 C ATOM 38 O THR A 3 3.350 -2.820 3.427 1.00 0.44 O ATOM 39 CB THR A 3 4.382 -3.763 5.869 1.00 0.57 C ATOM 40 OG1 THR A 3 4.605 -2.358 6.056 1.00 0.63 O ATOM 41 CG2 THR A 3 5.003 -4.539 7.020 1.00 0.70 C ATOM 0 H THR A 3 6.500 -2.856 4.942 1.00 0.45 H new ATOM 0 HA THR A 3 5.106 -5.295 4.536 1.00 0.45 H new ATOM 0 HB THR A 3 3.310 -3.962 5.856 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.277 -1.868 5.274 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.570 -4.202 7.962 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.806 -5.603 6.890 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.080 -4.369 7.035 1.00 0.70 H new ATOM 49 N LYS A 4 3.965 -4.710 2.379 1.00 0.36 N ATOM 50 CA LYS A 4 3.006 -4.561 1.301 1.00 0.32 C ATOM 51 C LYS A 4 1.581 -4.578 1.854 1.00 0.30 C ATOM 52 O LYS A 4 1.206 -5.488 2.596 1.00 0.37 O ATOM 53 CB LYS A 4 3.190 -5.649 0.227 1.00 0.40 C ATOM 54 CG LYS A 4 3.043 -7.094 0.706 1.00 0.54 C ATOM 55 CD LYS A 4 4.320 -7.632 1.340 1.00 0.91 C ATOM 56 CE LYS A 4 4.300 -9.147 1.419 1.00 1.42 C ATOM 57 NZ LYS A 4 5.580 -9.692 1.944 1.00 1.96 N ATOM 0 H LYS A 4 4.589 -5.511 2.281 1.00 0.36 H new ATOM 0 HA LYS A 4 3.184 -3.598 0.823 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.464 -5.475 -0.567 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.180 -5.532 -0.215 1.00 0.40 H new ATOM 0 HG2 LYS A 4 2.230 -7.153 1.429 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.766 -7.726 -0.137 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.182 -7.307 0.758 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.436 -7.215 2.340 1.00 0.91 H new ATOM 0 HE2 LYS A 4 3.479 -9.466 2.061 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.109 -9.560 0.428 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 5.526 -10.730 1.982 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 6.361 -9.409 1.318 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 5.750 -9.319 2.900 1.00 1.96 H new ATOM 71 N PRO A 5 0.780 -3.551 1.531 1.00 0.29 N ATOM 72 CA PRO A 5 -0.598 -3.447 2.012 1.00 0.33 C ATOM 73 C PRO A 5 -1.498 -4.497 1.379 1.00 0.33 C ATOM 74 O PRO A 5 -1.187 -5.031 0.312 1.00 0.42 O ATOM 75 CB PRO A 5 -1.040 -2.040 1.580 1.00 0.38 C ATOM 76 CG PRO A 5 0.192 -1.345 1.108 1.00 0.44 C ATOM 77 CD PRO A 5 1.140 -2.417 0.667 1.00 0.36 C ATOM 0 HA PRO A 5 -0.663 -3.609 3.088 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.786 -2.092 0.787 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.496 -1.503 2.411 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.036 -0.666 0.286 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.629 -0.744 1.906 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.014 -2.658 -0.389 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.179 -2.119 0.804 1.00 0.36 H new ATOM 85 N THR A 6 -2.604 -4.802 2.042 1.00 0.41 N ATOM 86 CA THR A 6 -3.575 -5.729 1.494 1.00 0.48 C ATOM 87 C THR A 6 -4.190 -5.145 0.227 1.00 0.36 C ATOM 88 O THR A 6 -4.490 -3.951 0.157 1.00 0.34 O ATOM 89 CB THR A 6 -4.684 -6.079 2.514 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.664 -6.940 1.915 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.361 -4.825 3.046 1.00 0.74 C ATOM 0 H THR A 6 -2.848 -4.421 2.956 1.00 0.41 H new ATOM 0 HA THR A 6 -3.051 -6.654 1.254 1.00 0.48 H new ATOM 0 HB THR A 6 -4.212 -6.597 3.349 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.358 -7.154 2.573 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.135 -5.105 3.760 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.622 -4.194 3.540 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.811 -4.276 2.219 1.00 0.74 H new ATOM 99 N LYS A 7 -4.356 -5.986 -0.774 1.00 0.36 N ATOM 100 CA LYS A 7 -4.837 -5.538 -2.068 1.00 0.30 C ATOM 101 C LYS A 7 -6.350 -5.366 -2.061 1.00 0.28 C ATOM 102 O LYS A 7 -7.084 -6.243 -1.603 1.00 0.37 O ATOM 103 CB LYS A 7 -4.402 -6.504 -3.171 1.00 0.38 C ATOM 104 CG LYS A 7 -3.015 -6.200 -3.718 1.00 0.52 C ATOM 105 CD LYS A 7 -1.949 -6.241 -2.638 1.00 0.64 C ATOM 106 CE LYS A 7 -1.493 -7.660 -2.345 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.910 -8.315 -3.547 1.00 1.68 N ATOM 0 H LYS A 7 -4.165 -6.986 -0.717 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.392 -4.564 -2.274 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.417 -7.522 -2.781 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.124 -6.464 -3.986 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.768 -6.921 -4.497 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.019 -5.215 -4.185 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -1.093 -5.642 -2.950 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.339 -5.789 -1.726 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.753 -7.646 -1.545 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -2.339 -8.246 -1.986 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 -0.264 -9.074 -3.250 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -1.673 -8.717 -4.128 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.384 -7.612 -4.105 1.00 1.68 H new ATOM 121 N PRO A 8 -6.833 -4.206 -2.527 1.00 0.30 N ATOM 122 CA PRO A 8 -8.266 -3.913 -2.594 1.00 0.36 C ATOM 123 C PRO A 8 -8.990 -4.717 -3.674 1.00 0.28 C ATOM 124 O PRO A 8 -9.100 -4.287 -4.827 1.00 0.35 O ATOM 125 CB PRO A 8 -8.309 -2.420 -2.916 1.00 0.55 C ATOM 126 CG PRO A 8 -7.023 -2.138 -3.607 1.00 0.73 C ATOM 127 CD PRO A 8 -6.013 -3.072 -3.000 1.00 0.37 C ATOM 0 HA PRO A 8 -8.773 -4.180 -1.667 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.160 -2.178 -3.552 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.409 -1.823 -2.009 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.112 -2.304 -4.681 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.726 -1.098 -3.469 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.271 -3.391 -3.732 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.471 -2.600 -2.181 1.00 0.37 H new ATOM 135 N GLY A 9 -9.452 -5.899 -3.301 1.00 0.31 N ATOM 136 CA GLY A 9 -10.219 -6.722 -4.213 1.00 0.37 C ATOM 137 C GLY A 9 -11.702 -6.650 -3.931 1.00 0.47 C ATOM 138 O GLY A 9 -12.464 -6.046 -4.686 1.00 0.51 O ATOM 0 H GLY A 9 -9.309 -6.306 -2.377 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.029 -6.402 -5.237 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.885 -7.757 -4.135 1.00 0.37 H new ATOM 142 N ASP A 10 -12.099 -7.253 -2.828 1.00 0.62 N ATOM 143 CA ASP A 10 -13.497 -7.262 -2.401 1.00 0.82 C ATOM 144 C ASP A 10 -13.767 -6.103 -1.455 1.00 0.85 C ATOM 145 O ASP A 10 -14.887 -5.609 -1.344 1.00 1.09 O ATOM 146 CB ASP A 10 -13.828 -8.593 -1.719 1.00 1.05 C ATOM 147 CG ASP A 10 -15.235 -8.636 -1.153 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.393 -8.492 0.075 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.193 -8.800 -1.938 1.00 2.32 O ATOM 0 H ASP A 10 -11.469 -7.751 -2.199 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.134 -7.148 -3.278 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.707 -9.403 -2.438 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.113 -8.771 -0.915 1.00 1.05 H new ATOM 154 N ASN A 11 -12.713 -5.663 -0.795 1.00 0.71 N ATOM 155 CA ASN A 11 -12.787 -4.562 0.155 1.00 0.81 C ATOM 156 C ASN A 11 -12.359 -3.258 -0.506 1.00 0.62 C ATOM 157 O ASN A 11 -11.969 -2.308 0.168 1.00 0.71 O ATOM 158 CB ASN A 11 -11.908 -4.846 1.377 1.00 1.00 C ATOM 159 CG ASN A 11 -12.432 -5.982 2.234 1.00 1.72 C ATOM 160 OD1 ASN A 11 -12.088 -7.143 2.025 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.264 -5.655 3.212 1.00 2.49 N ATOM 0 H ASN A 11 -11.778 -6.057 -0.900 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.821 -4.464 0.485 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -10.898 -5.086 1.043 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.837 -3.943 1.984 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.642 -6.379 3.823 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.526 -4.679 3.354 1.00 2.49 H new ATOM 168 N ALA A 12 -12.446 -3.220 -1.832 1.00 0.42 N ATOM 169 CA ALA A 12 -11.965 -2.087 -2.628 1.00 0.31 C ATOM 170 C ALA A 12 -12.871 -0.860 -2.522 1.00 0.32 C ATOM 171 O ALA A 12 -12.981 -0.075 -3.465 1.00 0.40 O ATOM 172 CB ALA A 12 -11.845 -2.501 -4.079 1.00 0.32 C ATOM 0 H ALA A 12 -12.852 -3.972 -2.389 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.991 -1.805 -2.227 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.487 -1.658 -4.670 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.141 -3.328 -4.164 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.821 -2.816 -4.450 1.00 0.32 H new ATOM 178 N THR A 13 -13.501 -0.692 -1.379 1.00 0.36 N ATOM 179 CA THR A 13 -14.324 0.476 -1.120 1.00 0.43 C ATOM 180 C THR A 13 -13.455 1.725 -1.074 1.00 0.33 C ATOM 181 O THR A 13 -12.294 1.650 -0.673 1.00 0.24 O ATOM 182 CB THR A 13 -15.080 0.342 0.214 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.153 0.096 1.281 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.099 -0.781 0.149 1.00 0.74 C ATOM 0 H THR A 13 -13.459 -1.356 -0.605 1.00 0.36 H new ATOM 0 HA THR A 13 -15.051 0.556 -1.928 1.00 0.43 H new ATOM 0 HB THR A 13 -15.608 1.277 0.402 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.642 0.014 2.126 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.620 -0.855 1.104 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.819 -0.573 -0.642 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.591 -1.722 -0.061 1.00 0.74 H new ATOM 192 N PRO A 14 -13.991 2.886 -1.482 1.00 0.40 N ATOM 193 CA PRO A 14 -13.244 4.149 -1.461 1.00 0.38 C ATOM 194 C PRO A 14 -12.642 4.439 -0.089 1.00 0.30 C ATOM 195 O PRO A 14 -11.583 5.060 0.015 1.00 0.32 O ATOM 196 CB PRO A 14 -14.298 5.195 -1.819 1.00 0.52 C ATOM 197 CG PRO A 14 -15.339 4.452 -2.579 1.00 0.68 C ATOM 198 CD PRO A 14 -15.358 3.062 -2.009 1.00 0.56 C ATOM 0 HA PRO A 14 -12.396 4.134 -2.146 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.717 5.655 -0.924 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.869 5.997 -2.419 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.313 4.930 -2.474 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.106 4.434 -3.644 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.107 2.961 -1.224 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.593 2.319 -2.771 1.00 0.56 H new ATOM 206 N GLU A 15 -13.311 3.965 0.958 1.00 0.34 N ATOM 207 CA GLU A 15 -12.842 4.159 2.320 1.00 0.38 C ATOM 208 C GLU A 15 -11.519 3.433 2.557 1.00 0.32 C ATOM 209 O GLU A 15 -10.548 4.024 3.036 1.00 0.39 O ATOM 210 CB GLU A 15 -13.892 3.665 3.311 1.00 0.53 C ATOM 211 CG GLU A 15 -15.175 4.476 3.298 1.00 0.69 C ATOM 212 CD GLU A 15 -16.145 4.039 4.375 1.00 1.65 C ATOM 213 OE1 GLU A 15 -15.872 4.285 5.566 1.00 1.97 O ATOM 214 OE2 GLU A 15 -17.191 3.447 4.032 1.00 2.44 O ATOM 0 H GLU A 15 -14.183 3.442 0.885 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.676 5.226 2.472 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.128 2.625 3.087 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.469 3.687 4.315 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -14.936 5.531 3.434 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.652 4.380 2.323 1.00 0.69 H new ATOM 221 N LYS A 16 -11.483 2.153 2.208 1.00 0.27 N ATOM 222 CA LYS A 16 -10.296 1.337 2.425 1.00 0.26 C ATOM 223 C LYS A 16 -9.262 1.600 1.339 1.00 0.19 C ATOM 224 O LYS A 16 -8.058 1.565 1.589 1.00 0.25 O ATOM 225 CB LYS A 16 -10.667 -0.144 2.442 1.00 0.30 C ATOM 226 CG LYS A 16 -9.538 -1.049 2.907 1.00 0.44 C ATOM 227 CD LYS A 16 -9.973 -2.503 2.940 1.00 1.16 C ATOM 228 CE LYS A 16 -8.894 -3.410 3.513 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.494 -3.007 4.886 1.00 1.80 N ATOM 0 H LYS A 16 -12.262 1.658 1.774 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.867 1.606 3.390 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.528 -0.287 3.095 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.973 -0.445 1.440 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.683 -0.938 2.240 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.210 -0.743 3.900 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.880 -2.596 3.538 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.222 -2.830 1.930 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -9.256 -4.438 3.529 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.021 -3.390 2.861 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.402 -3.853 5.483 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -7.582 -2.508 4.850 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.218 -2.377 5.288 1.00 1.80 H new ATOM 243 N LEU A 17 -9.744 1.873 0.138 1.00 0.14 N ATOM 244 CA LEU A 17 -8.879 2.135 -1.000 1.00 0.13 C ATOM 245 C LEU A 17 -7.999 3.355 -0.750 1.00 0.15 C ATOM 246 O LEU A 17 -6.825 3.371 -1.118 1.00 0.19 O ATOM 247 CB LEU A 17 -9.730 2.343 -2.253 1.00 0.18 C ATOM 248 CG LEU A 17 -8.962 2.593 -3.551 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.131 1.380 -3.938 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.928 2.945 -4.662 1.00 0.36 C ATOM 0 H LEU A 17 -10.740 1.919 -0.075 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.225 1.275 -1.145 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.360 1.464 -2.390 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.396 3.188 -2.080 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.281 3.429 -3.391 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.596 1.586 -4.865 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.415 1.162 -3.146 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.786 0.521 -4.081 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.374 3.122 -5.584 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.627 2.122 -4.811 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.480 3.845 -4.392 1.00 0.36 H new ATOM 262 N ALA A 18 -8.562 4.376 -0.119 1.00 0.16 N ATOM 263 CA ALA A 18 -7.794 5.561 0.237 1.00 0.21 C ATOM 264 C ALA A 18 -6.738 5.218 1.280 1.00 0.20 C ATOM 265 O ALA A 18 -5.631 5.754 1.253 1.00 0.23 O ATOM 266 CB ALA A 18 -8.711 6.659 0.741 1.00 0.27 C ATOM 0 H ALA A 18 -9.544 4.408 0.156 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.287 5.925 -0.656 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.119 7.536 1.002 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.426 6.922 -0.039 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.248 6.308 1.622 1.00 0.27 H new ATOM 272 N LYS A 19 -7.081 4.306 2.183 1.00 0.19 N ATOM 273 CA LYS A 19 -6.145 3.845 3.201 1.00 0.22 C ATOM 274 C LYS A 19 -5.016 3.055 2.548 1.00 0.22 C ATOM 275 O LYS A 19 -3.859 3.149 2.954 1.00 0.27 O ATOM 276 CB LYS A 19 -6.866 2.983 4.241 1.00 0.29 C ATOM 277 CG LYS A 19 -5.978 2.552 5.399 1.00 0.43 C ATOM 278 CD LYS A 19 -6.705 1.616 6.352 1.00 1.34 C ATOM 279 CE LYS A 19 -7.917 2.280 6.989 1.00 1.73 C ATOM 280 NZ LYS A 19 -8.586 1.390 7.977 1.00 2.54 N ATOM 0 H LYS A 19 -8.002 3.871 2.230 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.722 4.712 3.708 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.717 3.539 4.634 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.265 2.095 3.751 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.089 2.055 5.010 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.638 3.433 5.944 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.022 0.724 5.812 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -6.019 1.289 7.133 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -7.608 3.202 7.482 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -8.629 2.558 6.211 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -9.406 1.881 8.387 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -8.904 0.521 7.502 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -7.916 1.145 8.733 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.370 2.282 1.524 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.394 1.550 0.724 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.117 0.695 -0.327 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.192 -0.008 -1.299 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.022 0.467 -2.595 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.174 -0.172 -3.485 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.486 -1.300 -3.085 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.631 -1.933 -3.982 1.00 0.48 O HETATM 302 CM 0A1 A 20 -0.573 -2.603 -3.276 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.644 -1.786 -1.799 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.490 -1.141 -0.919 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.436 2.522 0.047 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.219 2.361 0.113 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -0.005 -1.876 -2.696 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -0.999 -3.349 -2.605 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 0.088 -3.094 -3.991 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.724 -0.052 0.184 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.801 1.331 -0.889 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.367 2.175 1.336 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.102 -2.676 -1.481 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.051 0.214 -4.497 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.608 -1.530 0.092 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.565 1.356 -2.916 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.819 0.894 1.377 1.00 0.22 H new ATOM 318 N GLN A 21 -4.004 3.543 -0.581 1.00 0.21 N ATOM 319 CA GLN A 21 -3.224 4.572 -1.261 1.00 0.26 C ATOM 320 C GLN A 21 -2.324 5.308 -0.281 1.00 0.29 C ATOM 321 O GLN A 21 -1.175 5.631 -0.588 1.00 0.34 O ATOM 322 CB GLN A 21 -4.168 5.557 -1.943 1.00 0.27 C ATOM 323 CG GLN A 21 -4.986 4.918 -3.046 1.00 0.30 C ATOM 324 CD GLN A 21 -6.045 5.842 -3.606 1.00 1.32 C ATOM 325 OE1 GLN A 21 -7.239 5.761 -3.051 1.00 1.99 O flip ATOM 326 NE2 GLN A 21 -5.799 6.600 -4.543 1.00 1.78 N flip ATOM 0 H GLN A 21 -5.013 3.682 -0.634 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.591 4.093 -2.008 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.840 5.983 -1.199 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.588 6.381 -2.358 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.320 4.607 -3.851 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.464 4.017 -2.661 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -4.861 6.630 -4.942 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -6.533 7.199 -4.921 1.00 1.78 H new ATOM 335 N ALA A 22 -2.855 5.558 0.905 1.00 0.27 N ATOM 336 CA ALA A 22 -2.106 6.242 1.949 1.00 0.33 C ATOM 337 C ALA A 22 -1.022 5.340 2.533 1.00 0.31 C ATOM 338 O ALA A 22 0.035 5.813 2.944 1.00 0.34 O ATOM 339 CB ALA A 22 -3.042 6.727 3.046 1.00 0.38 C ATOM 0 H ALA A 22 -3.805 5.297 1.170 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.617 7.106 1.499 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.465 7.236 3.818 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.771 7.418 2.623 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.562 5.875 3.484 1.00 0.38 H new ATOM 345 N ASP A 23 -1.277 4.037 2.556 1.00 0.28 N ATOM 346 CA ASP A 23 -0.320 3.086 3.109 1.00 0.28 C ATOM 347 C ASP A 23 0.790 2.822 2.106 1.00 0.24 C ATOM 348 O ASP A 23 1.895 2.421 2.471 1.00 0.24 O ATOM 349 CB ASP A 23 -1.002 1.775 3.502 1.00 0.30 C ATOM 350 CG ASP A 23 -0.167 0.966 4.477 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.022 1.405 5.636 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.331 -0.115 4.097 1.00 0.55 O ATOM 0 H ASP A 23 -2.135 3.616 2.200 1.00 0.28 H new ATOM 0 HA ASP A 23 0.108 3.523 4.011 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.972 1.992 3.949 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.189 1.182 2.607 1.00 0.30 H new ATOM 357 N LEU A 24 0.490 3.056 0.834 1.00 0.24 N ATOM 358 CA LEU A 24 1.499 2.987 -0.211 1.00 0.22 C ATOM 359 C LEU A 24 2.583 4.029 0.035 1.00 0.23 C ATOM 360 O LEU A 24 3.720 3.861 -0.394 1.00 0.22 O ATOM 361 CB LEU A 24 0.871 3.201 -1.589 1.00 0.26 C ATOM 362 CG LEU A 24 -0.038 2.072 -2.074 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.618 2.414 -3.432 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.727 0.759 -2.143 1.00 0.27 C ATOM 0 H LEU A 24 -0.445 3.295 0.503 1.00 0.24 H new ATOM 0 HA LEU A 24 1.947 1.994 -0.187 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.295 4.126 -1.568 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.670 3.340 -2.317 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.855 1.956 -1.361 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.264 1.602 -3.767 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.199 3.333 -3.358 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.191 2.553 -4.149 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.062 -0.032 -2.490 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.563 0.861 -2.835 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.105 0.506 -1.153 1.00 0.27 H new ATOM 376 N ALA A 25 2.225 5.096 0.745 1.00 0.26 N ATOM 377 CA ALA A 25 3.187 6.119 1.128 1.00 0.30 C ATOM 378 C ALA A 25 4.232 5.551 2.083 1.00 0.28 C ATOM 379 O ALA A 25 5.309 6.118 2.254 1.00 0.33 O ATOM 380 CB ALA A 25 2.481 7.312 1.750 1.00 0.37 C ATOM 0 H ALA A 25 1.273 5.272 1.066 1.00 0.26 H new ATOM 0 HA ALA A 25 3.700 6.457 0.228 1.00 0.30 H new ATOM 0 HB1 ALA A 25 3.217 8.065 2.029 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.782 7.737 1.030 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.936 6.990 2.638 1.00 0.37 H new ATOM 386 N LYS A 26 3.901 4.434 2.709 1.00 0.26 N ATOM 387 CA LYS A 26 4.851 3.717 3.536 1.00 0.28 C ATOM 388 C LYS A 26 5.597 2.704 2.679 1.00 0.22 C ATOM 389 O LYS A 26 6.826 2.718 2.599 1.00 0.22 O ATOM 390 CB LYS A 26 4.142 2.975 4.670 1.00 0.38 C ATOM 391 CG LYS A 26 3.204 3.827 5.506 1.00 0.49 C ATOM 392 CD LYS A 26 2.656 3.026 6.680 1.00 1.26 C ATOM 393 CE LYS A 26 1.560 3.772 7.423 1.00 1.78 C ATOM 394 NZ LYS A 26 0.316 3.888 6.617 1.00 2.48 N ATOM 0 H LYS A 26 2.977 4.004 2.658 1.00 0.26 H new ATOM 0 HA LYS A 26 5.544 4.439 3.968 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.575 2.148 4.244 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.896 2.540 5.326 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.733 4.706 5.874 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.381 4.186 4.888 1.00 0.49 H new ATOM 0 HD2 LYS A 26 2.265 2.075 6.318 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.467 2.795 7.370 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.339 3.255 8.357 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.915 4.768 7.686 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 -0.498 4.017 7.251 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 0.391 4.706 5.979 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 0.184 3.022 6.056 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.823 1.850 2.018 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.363 0.744 1.238 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.225 -0.118 0.682 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.702 -1.229 -0.231 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.454 -1.185 -1.596 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.897 -2.184 -2.436 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.601 -3.257 -1.916 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.059 -4.274 -2.744 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.329 -4.291 -3.981 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.862 -3.321 -0.564 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.414 -2.312 0.269 1.00 1.06 C HETATM 419 C 0A1 A 27 6.252 1.223 0.095 1.00 0.15 C HETATM 420 O 0A1 A 27 7.423 0.872 0.038 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.271 -4.454 -3.777 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.457 -3.337 -4.492 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.704 -5.095 -4.614 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.670 -0.554 1.513 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.531 0.519 0.134 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.814 1.955 2.124 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.419 -4.163 -0.153 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.694 -2.130 -3.506 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.623 -2.368 1.337 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.898 -0.344 -2.012 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.981 0.149 1.910 1.00 0.19 H new ATOM 432 N GLN A 28 5.695 2.030 -0.801 1.00 0.15 N ATOM 433 CA GLN A 28 6.407 2.445 -2.007 1.00 0.22 C ATOM 434 C GLN A 28 7.644 3.264 -1.658 1.00 0.27 C ATOM 435 O GLN A 28 8.679 3.154 -2.317 1.00 0.36 O ATOM 436 CB GLN A 28 5.488 3.254 -2.924 1.00 0.27 C ATOM 437 CG GLN A 28 4.250 2.498 -3.376 1.00 0.37 C ATOM 438 CD GLN A 28 3.334 3.341 -4.243 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.278 4.565 -4.106 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.601 2.694 -5.132 1.00 0.38 N ATOM 0 H GLN A 28 4.752 2.411 -0.716 1.00 0.15 H new ATOM 0 HA GLN A 28 6.726 1.544 -2.531 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.179 4.161 -2.404 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.052 3.567 -3.803 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.554 1.610 -3.931 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.700 2.154 -2.500 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.676 1.680 -5.214 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.960 3.208 -5.736 1.00 0.38 H new ATOM 449 N LYS A 29 7.533 4.076 -0.616 1.00 0.26 N ATOM 450 CA LYS A 29 8.636 4.901 -0.173 1.00 0.36 C ATOM 451 C LYS A 29 9.799 4.029 0.291 1.00 0.43 C ATOM 452 O LYS A 29 10.933 4.185 -0.169 1.00 0.55 O ATOM 453 CB LYS A 29 8.174 5.809 0.962 1.00 0.38 C ATOM 454 CG LYS A 29 9.155 6.917 1.275 1.00 0.53 C ATOM 455 CD LYS A 29 8.690 7.775 2.443 1.00 0.84 C ATOM 456 CE LYS A 29 7.374 8.482 2.146 1.00 1.50 C ATOM 457 NZ LYS A 29 7.462 9.355 0.947 1.00 2.36 N ATOM 0 H LYS A 29 6.683 4.178 -0.062 1.00 0.26 H new ATOM 0 HA LYS A 29 8.977 5.515 -1.007 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.212 6.248 0.699 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.016 5.208 1.858 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.128 6.485 1.507 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.287 7.545 0.394 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.573 7.149 3.328 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.455 8.516 2.675 1.00 0.84 H new ATOM 0 HE2 LYS A 29 6.591 7.739 1.995 1.00 1.50 H new ATOM 0 HE3 LYS A 29 7.083 9.081 3.009 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 6.606 9.941 0.881 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 8.297 9.970 1.026 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 7.545 8.766 0.094 1.00 2.36 H new ATOM 471 N ASP A 30 9.505 3.108 1.201 1.00 0.41 N ATOM 472 CA ASP A 30 10.518 2.203 1.726 1.00 0.52 C ATOM 473 C ASP A 30 10.973 1.218 0.651 1.00 0.49 C ATOM 474 O ASP A 30 12.102 0.741 0.674 1.00 0.61 O ATOM 475 CB ASP A 30 9.983 1.445 2.942 1.00 0.57 C ATOM 476 CG ASP A 30 11.081 0.740 3.717 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.384 -0.428 3.397 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.655 1.348 4.641 1.00 0.94 O ATOM 0 H ASP A 30 8.573 2.969 1.590 1.00 0.41 H new ATOM 0 HA ASP A 30 11.377 2.799 2.035 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.467 2.142 3.602 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.246 0.712 2.614 1.00 0.57 H new ATOM 483 N LEU A 31 10.084 0.925 -0.294 1.00 0.37 N ATOM 484 CA LEU A 31 10.387 0.009 -1.389 1.00 0.41 C ATOM 485 C LEU A 31 11.538 0.540 -2.234 1.00 0.58 C ATOM 486 O LEU A 31 12.403 -0.221 -2.667 1.00 0.65 O ATOM 487 CB LEU A 31 9.146 -0.193 -2.267 1.00 0.39 C ATOM 488 CG LEU A 31 9.274 -1.241 -3.376 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.339 -2.644 -2.789 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.114 -1.123 -4.351 1.00 1.33 C ATOM 0 H LEU A 31 9.141 1.312 -0.323 1.00 0.37 H new ATOM 0 HA LEU A 31 10.683 -0.949 -0.961 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.312 -0.473 -1.624 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.889 0.762 -2.725 1.00 0.39 H new ATOM 0 HG LEU A 31 10.202 -1.057 -3.917 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.430 -3.372 -3.595 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.204 -2.723 -2.130 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.430 -2.843 -2.221 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.219 -1.874 -5.134 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.175 -1.280 -3.820 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.115 -0.129 -4.799 1.00 1.33 H new ATOM 502 N ALA A 32 11.544 1.848 -2.460 1.00 0.66 N ATOM 503 CA ALA A 32 12.626 2.493 -3.190 1.00 0.86 C ATOM 504 C ALA A 32 13.932 2.391 -2.408 1.00 0.94 C ATOM 505 O ALA A 32 15.011 2.271 -2.985 1.00 1.08 O ATOM 506 CB ALA A 32 12.282 3.946 -3.471 1.00 0.96 C ATOM 0 H ALA A 32 10.810 2.483 -2.147 1.00 0.66 H new ATOM 0 HA ALA A 32 12.757 1.980 -4.143 1.00 0.86 H new ATOM 0 HB1 ALA A 32 13.101 4.415 -4.017 1.00 0.96 H new ATOM 0 HB2 ALA A 32 11.372 3.995 -4.069 1.00 0.96 H new ATOM 0 HB3 ALA A 32 12.127 4.472 -2.529 1.00 0.96 H new ATOM 512 N ASP A 33 13.814 2.426 -1.087 1.00 0.91 N ATOM 513 CA ASP A 33 14.964 2.291 -0.196 1.00 1.06 C ATOM 514 C ASP A 33 15.440 0.841 -0.160 1.00 1.02 C ATOM 515 O ASP A 33 16.635 0.564 -0.059 1.00 1.18 O ATOM 516 CB ASP A 33 14.586 2.770 1.209 1.00 1.12 C ATOM 517 CG ASP A 33 15.684 2.546 2.227 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.669 3.317 2.229 1.00 1.46 O ATOM 519 OD2 ASP A 33 15.551 1.614 3.048 1.00 1.38 O ATOM 0 H ASP A 33 12.925 2.548 -0.603 1.00 0.91 H new ATOM 0 HA ASP A 33 15.781 2.907 -0.571 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.344 3.832 1.172 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.685 2.249 1.534 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.484 -0.076 -0.242 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.765 -1.503 -0.323 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.449 -2.284 -0.346 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.605 -3.750 -0.681 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.997 -4.288 -1.805 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.138 -5.623 -2.123 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.895 -6.445 -1.315 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.025 -7.790 -1.657 1.00 1.11 O HETATM 532 CM 0A1 A 34 15.168 -8.384 -1.019 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.513 -5.925 -0.186 1.00 1.52 C HETATM 534 CD2 0A1 A 34 14.363 -4.588 0.120 1.00 1.45 C HETATM 535 C 0A1 A 34 15.597 -1.820 -1.563 1.00 0.88 C HETATM 536 O 0A1 A 34 16.550 -2.599 -1.503 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 16.072 -7.859 -1.329 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 15.059 -8.311 0.063 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.241 -9.433 -1.306 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.969 -2.194 0.629 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.780 -1.825 -1.074 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.519 0.253 -0.210 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 15.114 -6.570 0.456 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.652 -6.027 -3.011 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 14.850 -4.184 1.008 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.397 -3.645 -2.449 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.341 -1.800 0.553 1.00 0.82 H new HETATM 548 N NH2 A 35 15.246 -1.205 -2.682 1.00 1.14 N TER 551 NH2 A 35