USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 hydrogens (4 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 18 SEP H2 : A 18 SEP N : A 17 SER C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 129:sc= 0.073 (180deg=-0.069) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0599 F(o=-0.77,f=-0.06) USER MOD Single : A 12 THR OG1 : rot -39:sc= 0.652 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.315 USER MOD Single : A 20 SER OG : rot -44:sc= 0.967 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -30:sc= 0.685 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.264 X(o=0.26,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0723 (180deg=-0.4) USER MOD Single : A 35 THR OG1 : rot 42:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 18.965 6.354 15.219 1.00 15.12 N ATOM 2 CA GLU A 1 18.508 6.507 13.814 1.00 14.81 C ATOM 3 C GLU A 1 19.667 6.328 12.841 1.00 14.09 C ATOM 4 O GLU A 1 20.829 6.502 13.206 1.00 14.04 O ATOM 5 CB GLU A 1 17.874 7.888 13.615 1.00 15.49 C ATOM 6 CG GLU A 1 18.862 9.036 13.758 1.00 16.22 C ATOM 7 CD GLU A 1 18.212 10.392 13.561 1.00 16.63 C ATOM 8 OE1 GLU A 1 17.978 10.774 12.395 1.00 16.69 O ATOM 9 OE2 GLU A 1 17.941 11.074 14.572 1.00 17.01 O ATOM 0 H1 GLU A 1 18.641 7.167 15.780 1.00 15.12 H new ATOM 0 H2 GLU A 1 18.571 5.479 15.619 1.00 15.12 H new ATOM 0 H3 GLU A 1 20.004 6.309 15.243 1.00 15.12 H new ATOM 0 HA GLU A 1 17.765 5.735 13.613 1.00 14.81 H new ATOM 0 HB2 GLU A 1 17.420 7.931 12.625 1.00 15.49 H new ATOM 0 HB3 GLU A 1 17.071 8.018 14.340 1.00 15.49 H new ATOM 0 HG2 GLU A 1 19.319 8.996 14.747 1.00 16.22 H new ATOM 0 HG3 GLU A 1 19.665 8.913 13.031 1.00 16.22 H new ATOM 18 N LYS A 2 19.343 5.979 11.602 1.00 13.72 N ATOM 19 CA LYS A 2 20.352 5.782 10.569 1.00 13.19 C ATOM 20 C LYS A 2 19.821 6.217 9.208 1.00 12.05 C ATOM 21 O LYS A 2 18.668 6.629 9.085 1.00 11.96 O ATOM 22 CB LYS A 2 20.788 4.317 10.519 1.00 13.87 C ATOM 23 CG LYS A 2 19.640 3.347 10.293 1.00 14.32 C ATOM 24 CD LYS A 2 20.131 1.912 10.191 1.00 15.08 C ATOM 25 CE LYS A 2 20.940 1.685 8.923 1.00 15.61 C ATOM 26 NZ LYS A 2 21.516 0.314 8.867 1.00 16.09 N ATOM 0 H LYS A 2 18.385 5.826 11.287 1.00 13.72 H new ATOM 0 HA LYS A 2 21.217 6.397 10.817 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.521 4.192 9.722 1.00 13.87 H new ATOM 0 HB3 LYS A 2 21.288 4.063 11.454 1.00 13.87 H new ATOM 0 HG2 LYS A 2 18.926 3.430 11.112 1.00 14.32 H new ATOM 0 HG3 LYS A 2 19.110 3.616 9.380 1.00 14.32 H new ATOM 0 HD2 LYS A 2 20.743 1.674 11.061 1.00 15.08 H new ATOM 0 HD3 LYS A 2 19.278 1.233 10.205 1.00 15.08 H new ATOM 0 HE2 LYS A 2 20.303 1.847 8.053 1.00 15.61 H new ATOM 0 HE3 LYS A 2 21.744 2.419 8.870 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 22.059 0.201 7.987 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 22.144 0.168 9.683 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 20.748 -0.387 8.891 1.00 16.09 H new ATOM 40 N LEU A 3 20.667 6.126 8.185 1.00 11.32 N ATOM 41 CA LEU A 3 20.277 6.515 6.838 1.00 10.29 C ATOM 42 C LEU A 3 21.098 5.769 5.790 1.00 9.21 C ATOM 43 O LEU A 3 22.290 5.527 5.976 1.00 9.00 O ATOM 44 CB LEU A 3 20.433 8.026 6.651 1.00 10.27 C ATOM 45 CG LEU A 3 21.874 8.547 6.646 1.00 10.39 C ATOM 46 CD1 LEU A 3 21.929 9.958 6.082 1.00 10.65 C ATOM 47 CD2 LEU A 3 22.461 8.516 8.049 1.00 10.84 C ATOM 0 H LEU A 3 21.625 5.786 8.266 1.00 11.32 H new ATOM 0 HA LEU A 3 19.229 6.248 6.703 1.00 10.29 H new ATOM 0 HB2 LEU A 3 19.960 8.308 5.710 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.886 8.531 7.447 1.00 10.27 H new ATOM 0 HG LEU A 3 22.470 7.894 6.008 1.00 10.39 H new ATOM 0 HD11 LEU A 3 22.960 10.312 6.086 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.550 9.956 5.060 1.00 10.65 H new ATOM 0 HD13 LEU A 3 21.316 10.619 6.695 1.00 10.65 H new ATOM 0 HD21 LEU A 3 23.485 8.890 8.023 1.00 10.84 H new ATOM 0 HD22 LEU A 3 21.862 9.144 8.708 1.00 10.84 H new ATOM 0 HD23 LEU A 3 22.458 7.492 8.422 1.00 10.84 H new ATOM 59 N LYS A 4 20.445 5.406 4.690 1.00 8.75 N ATOM 60 CA LYS A 4 21.105 4.691 3.603 1.00 7.88 C ATOM 61 C LYS A 4 21.304 5.599 2.394 1.00 6.56 C ATOM 62 O LYS A 4 22.132 5.322 1.526 1.00 6.12 O ATOM 63 CB LYS A 4 20.276 3.472 3.200 1.00 8.37 C ATOM 64 CG LYS A 4 19.918 2.567 4.366 1.00 9.77 C ATOM 65 CD LYS A 4 18.676 1.744 4.071 1.00 10.39 C ATOM 66 CE LYS A 4 18.916 0.745 2.949 1.00 11.36 C ATOM 67 NZ LYS A 4 17.708 -0.080 2.674 1.00 12.01 N ATOM 0 H LYS A 4 19.456 5.596 4.528 1.00 8.75 H new ATOM 0 HA LYS A 4 22.084 4.365 3.956 1.00 7.88 H new ATOM 0 HB2 LYS A 4 19.358 3.810 2.719 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.830 2.895 2.460 1.00 8.37 H new ATOM 0 HG2 LYS A 4 20.754 1.902 4.581 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.752 3.170 5.259 1.00 9.77 H new ATOM 0 HD2 LYS A 4 18.369 1.213 4.972 1.00 10.39 H new ATOM 0 HD3 LYS A 4 17.856 2.408 3.798 1.00 10.39 H new ATOM 0 HE2 LYS A 4 19.205 1.278 2.044 1.00 11.36 H new ATOM 0 HE3 LYS A 4 19.748 0.093 3.215 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 17.912 -0.748 1.904 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 17.446 -0.609 3.531 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 16.920 0.540 2.396 1.00 12.01 H new ATOM 81 N GLN A 5 20.538 6.684 2.344 1.00 6.18 N ATOM 82 CA GLN A 5 20.619 7.633 1.238 1.00 5.10 C ATOM 83 C GLN A 5 21.761 8.625 1.445 1.00 4.85 C ATOM 84 O GLN A 5 21.554 9.732 1.948 1.00 5.41 O ATOM 85 CB GLN A 5 19.290 8.379 1.085 1.00 5.37 C ATOM 86 CG GLN A 5 18.725 8.894 2.398 1.00 6.31 C ATOM 87 CD GLN A 5 17.382 9.578 2.230 1.00 6.77 C ATOM 88 OE1 GLN A 5 16.334 8.937 2.305 1.00 6.74 O ATOM 89 NE2 GLN A 5 17.409 10.885 2.005 1.00 7.51 N ATOM 0 H GLN A 5 19.852 6.929 3.058 1.00 6.18 H new ATOM 0 HA GLN A 5 20.821 7.073 0.325 1.00 5.10 H new ATOM 0 HB2 GLN A 5 19.431 9.220 0.406 1.00 5.37 H new ATOM 0 HB3 GLN A 5 18.561 7.714 0.622 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.620 8.062 3.094 1.00 6.31 H new ATOM 0 HG3 GLN A 5 19.432 9.595 2.843 1.00 6.31 H new ATOM 0 HE21 GLN A 5 18.302 11.375 1.951 1.00 7.51 H new ATOM 0 HE22 GLN A 5 16.537 11.400 1.886 1.00 7.51 H new ATOM 98 N ASP A 6 22.967 8.219 1.057 1.00 4.37 N ATOM 99 CA ASP A 6 24.149 9.069 1.192 1.00 4.44 C ATOM 100 C ASP A 6 25.372 8.408 0.575 1.00 3.95 C ATOM 101 O ASP A 6 26.223 9.069 -0.019 1.00 4.03 O ATOM 102 CB ASP A 6 24.418 9.389 2.664 1.00 5.16 C ATOM 103 CG ASP A 6 25.604 10.316 2.844 1.00 6.02 C ATOM 104 OD1 ASP A 6 25.529 11.472 2.378 1.00 6.55 O ATOM 105 OD2 ASP A 6 26.607 9.886 3.450 1.00 6.42 O ATOM 0 H ASP A 6 23.153 7.304 0.645 1.00 4.37 H new ATOM 0 HA ASP A 6 23.951 9.998 0.658 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.531 9.848 3.102 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.599 8.462 3.208 1.00 5.16 H new ATOM 110 N ILE A 7 25.445 7.098 0.726 1.00 4.03 N ATOM 111 CA ILE A 7 26.554 6.318 0.188 1.00 4.18 C ATOM 112 C ILE A 7 26.079 5.455 -0.977 1.00 4.03 C ATOM 113 O ILE A 7 26.847 4.688 -1.559 1.00 4.59 O ATOM 114 CB ILE A 7 27.186 5.416 1.273 1.00 5.06 C ATOM 115 CG1 ILE A 7 27.338 6.191 2.587 1.00 5.77 C ATOM 116 CG2 ILE A 7 28.537 4.884 0.812 1.00 5.52 C ATOM 117 CD1 ILE A 7 28.235 7.409 2.482 1.00 6.57 C ATOM 0 H ILE A 7 24.745 6.545 1.220 1.00 4.03 H new ATOM 0 HA ILE A 7 27.311 7.020 -0.163 1.00 4.18 H new ATOM 0 HB ILE A 7 26.524 4.567 1.442 1.00 5.06 H new ATOM 0 HG12 ILE A 7 26.352 6.507 2.927 1.00 5.77 H new ATOM 0 HG13 ILE A 7 27.739 5.521 3.348 1.00 5.77 H new ATOM 0 HG21 ILE A 7 28.964 4.252 1.591 1.00 5.52 H new ATOM 0 HG22 ILE A 7 28.406 4.300 -0.099 1.00 5.52 H new ATOM 0 HG23 ILE A 7 29.209 5.719 0.614 1.00 5.52 H new ATOM 0 HD11 ILE A 7 28.292 7.903 3.452 1.00 6.57 H new ATOM 0 HD12 ILE A 7 29.234 7.100 2.173 1.00 6.57 H new ATOM 0 HD13 ILE A 7 27.825 8.100 1.746 1.00 6.57 H new ATOM 129 N LEU A 8 24.802 5.599 -1.319 1.00 3.78 N ATOM 130 CA LEU A 8 24.207 4.841 -2.412 1.00 4.24 C ATOM 131 C LEU A 8 23.213 5.703 -3.179 1.00 4.15 C ATOM 132 O LEU A 8 22.825 5.380 -4.301 1.00 4.91 O ATOM 133 CB LEU A 8 23.510 3.585 -1.880 1.00 5.10 C ATOM 134 CG LEU A 8 24.433 2.556 -1.222 1.00 6.03 C ATOM 135 CD1 LEU A 8 23.618 1.442 -0.584 1.00 6.66 C ATOM 136 CD2 LEU A 8 25.408 1.983 -2.242 1.00 6.63 C ATOM 0 H LEU A 8 24.158 6.237 -0.852 1.00 3.78 H new ATOM 0 HA LEU A 8 25.005 4.537 -3.090 1.00 4.24 H new ATOM 0 HB2 LEU A 8 22.755 3.888 -1.155 1.00 5.10 H new ATOM 0 HB3 LEU A 8 22.985 3.103 -2.705 1.00 5.10 H new ATOM 0 HG LEU A 8 25.005 3.057 -0.441 1.00 6.03 H new ATOM 0 HD11 LEU A 8 24.290 0.719 -0.121 1.00 6.66 H new ATOM 0 HD12 LEU A 8 22.958 1.863 0.175 1.00 6.66 H new ATOM 0 HD13 LEU A 8 23.021 0.945 -1.348 1.00 6.66 H new ATOM 0 HD21 LEU A 8 26.056 1.253 -1.756 1.00 6.63 H new ATOM 0 HD22 LEU A 8 24.852 1.497 -3.044 1.00 6.63 H new ATOM 0 HD23 LEU A 8 26.015 2.788 -2.657 1.00 6.63 H new ATOM 148 N ASN A 9 22.808 6.804 -2.555 1.00 3.64 N ATOM 149 CA ASN A 9 21.863 7.732 -3.165 1.00 4.09 C ATOM 150 C ASN A 9 22.495 8.428 -4.364 1.00 3.65 C ATOM 151 O ASN A 9 21.798 8.924 -5.248 1.00 4.39 O ATOM 152 CB ASN A 9 21.399 8.770 -2.142 1.00 4.82 C ATOM 153 CG ASN A 9 20.495 9.822 -2.755 1.00 5.28 C ATOM 154 OD1 ASN A 9 21.093 10.900 -3.247 1.00 5.88 O flip ATOM 155 ND2 ASN A 9 19.275 9.666 -2.785 1.00 5.40 N flip ATOM 0 H ASN A 9 23.121 7.076 -1.623 1.00 3.64 H new ATOM 0 HA ASN A 9 20.998 7.164 -3.507 1.00 4.09 H new ATOM 0 HB2 ASN A 9 20.870 8.267 -1.333 1.00 4.82 H new ATOM 0 HB3 ASN A 9 22.269 9.255 -1.701 1.00 4.82 H new ATOM 0 HD21 ASN A 9 18.859 8.820 -2.394 1.00 5.40 H new ATOM 0 HD22 ASN A 9 18.679 10.382 -3.201 1.00 5.40 H new ATOM 162 N LEU A 10 23.822 8.459 -4.381 1.00 2.89 N ATOM 163 CA LEU A 10 24.555 9.092 -5.470 1.00 3.16 C ATOM 164 C LEU A 10 25.015 8.049 -6.481 1.00 3.00 C ATOM 165 O LEU A 10 25.839 8.331 -7.351 1.00 3.34 O ATOM 166 CB LEU A 10 25.762 9.865 -4.930 1.00 4.00 C ATOM 167 CG LEU A 10 25.425 11.146 -4.164 1.00 4.95 C ATOM 168 CD1 LEU A 10 24.802 10.821 -2.813 1.00 5.53 C ATOM 169 CD2 LEU A 10 26.673 11.997 -3.987 1.00 5.82 C ATOM 0 H LEU A 10 24.412 8.054 -3.654 1.00 2.89 H new ATOM 0 HA LEU A 10 23.885 9.793 -5.968 1.00 3.16 H new ATOM 0 HB2 LEU A 10 26.331 9.207 -4.273 1.00 4.00 H new ATOM 0 HB3 LEU A 10 26.413 10.121 -5.766 1.00 4.00 H new ATOM 0 HG LEU A 10 24.696 11.712 -4.744 1.00 4.95 H new ATOM 0 HD11 LEU A 10 24.571 11.747 -2.287 1.00 5.53 H new ATOM 0 HD12 LEU A 10 23.885 10.250 -2.963 1.00 5.53 H new ATOM 0 HD13 LEU A 10 25.503 10.233 -2.221 1.00 5.53 H new ATOM 0 HD21 LEU A 10 26.419 12.905 -3.441 1.00 5.82 H new ATOM 0 HD22 LEU A 10 27.421 11.434 -3.428 1.00 5.82 H new ATOM 0 HD23 LEU A 10 27.074 12.262 -4.965 1.00 5.82 H new ATOM 181 N ARG A 11 24.475 6.842 -6.356 1.00 3.22 N ATOM 182 CA ARG A 11 24.827 5.751 -7.254 1.00 3.83 C ATOM 183 C ARG A 11 23.578 5.098 -7.834 1.00 3.89 C ATOM 184 O ARG A 11 23.646 4.390 -8.838 1.00 4.53 O ATOM 185 CB ARG A 11 25.663 4.710 -6.509 1.00 4.72 C ATOM 186 CG ARG A 11 26.766 5.320 -5.663 1.00 5.10 C ATOM 187 CD ARG A 11 27.696 4.259 -5.098 1.00 6.23 C ATOM 188 NE ARG A 11 28.708 4.834 -4.218 1.00 6.90 N ATOM 189 CZ ARG A 11 29.852 4.229 -3.912 1.00 7.99 C ATOM 190 NH1 ARG A 11 30.131 3.034 -4.414 1.00 8.52 N ATOM 191 NH2 ARG A 11 30.719 4.820 -3.100 1.00 8.73 N ATOM 0 H ARG A 11 23.791 6.595 -5.640 1.00 3.22 H new ATOM 0 HA ARG A 11 25.412 6.161 -8.077 1.00 3.83 H new ATOM 0 HB2 ARG A 11 25.008 4.119 -5.869 1.00 4.72 H new ATOM 0 HB3 ARG A 11 26.106 4.025 -7.232 1.00 4.72 H new ATOM 0 HG2 ARG A 11 27.340 6.023 -6.266 1.00 5.10 H new ATOM 0 HG3 ARG A 11 26.324 5.889 -4.845 1.00 5.10 H new ATOM 0 HD2 ARG A 11 27.113 3.521 -4.547 1.00 6.23 H new ATOM 0 HD3 ARG A 11 28.185 3.731 -5.917 1.00 6.23 H new ATOM 0 HE ARG A 11 28.528 5.753 -3.814 1.00 6.90 H new ATOM 0 HH11 ARG A 11 29.467 2.575 -5.038 1.00 8.52 H new ATOM 0 HH12 ARG A 11 31.010 2.574 -4.177 1.00 8.52 H new ATOM 0 HH21 ARG A 11 30.508 5.739 -2.710 1.00 8.73 H new ATOM 0 HH22 ARG A 11 31.596 4.356 -2.866 1.00 8.73 H new ATOM 205 N THR A 12 22.436 5.342 -7.196 1.00 3.70 N ATOM 206 CA THR A 12 21.172 4.773 -7.652 1.00 4.16 C ATOM 207 C THR A 12 20.024 5.766 -7.510 1.00 3.92 C ATOM 208 O THR A 12 19.449 6.204 -8.508 1.00 4.67 O ATOM 209 CB THR A 12 20.826 3.484 -6.881 1.00 5.12 C ATOM 210 OG1 THR A 12 20.875 3.727 -5.470 1.00 5.44 O ATOM 211 CG2 THR A 12 21.789 2.363 -7.242 1.00 5.83 C ATOM 0 H THR A 12 22.360 5.928 -6.365 1.00 3.70 H new ATOM 0 HA THR A 12 21.302 4.534 -8.708 1.00 4.16 H new ATOM 0 HB THR A 12 19.817 3.180 -7.161 1.00 5.12 H new ATOM 0 HG1 THR A 12 21.634 4.312 -5.265 1.00 5.44 H new ATOM 0 HG21 THR A 12 21.525 1.464 -6.686 1.00 5.83 H new ATOM 0 HG22 THR A 12 21.727 2.160 -8.311 1.00 5.83 H new ATOM 0 HG23 THR A 12 22.806 2.661 -6.988 1.00 5.83 H new ATOM 219 N ASP A 13 19.693 6.120 -6.269 1.00 3.22 N ATOM 220 CA ASP A 13 18.606 7.060 -6.002 1.00 3.33 C ATOM 221 C ASP A 13 17.293 6.555 -6.595 1.00 3.09 C ATOM 222 O ASP A 13 16.998 6.792 -7.767 1.00 3.22 O ATOM 223 CB ASP A 13 18.937 8.441 -6.570 1.00 3.75 C ATOM 224 CG ASP A 13 17.802 9.428 -6.385 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.714 10.036 -5.297 1.00 4.64 O ATOM 226 OD2 ASP A 13 17.001 9.596 -7.328 1.00 4.78 O ATOM 0 H ASP A 13 20.162 5.770 -5.433 1.00 3.22 H new ATOM 0 HA ASP A 13 18.491 7.141 -4.921 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.833 8.826 -6.083 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.166 8.349 -7.632 1.00 3.75 H new ATOM 231 N ILE A 14 16.513 5.853 -5.779 1.00 3.29 N ATOM 232 CA ILE A 14 15.233 5.318 -6.223 1.00 3.41 C ATOM 233 C ILE A 14 14.074 5.998 -5.500 1.00 3.25 C ATOM 234 O ILE A 14 13.018 6.231 -6.089 1.00 3.86 O ATOM 235 CB ILE A 14 15.151 3.791 -6.001 1.00 4.31 C ATOM 236 CG1 ILE A 14 13.811 3.245 -6.502 1.00 4.96 C ATOM 237 CG2 ILE A 14 15.350 3.456 -4.530 1.00 4.85 C ATOM 238 CD1 ILE A 14 13.621 3.378 -7.998 1.00 5.69 C ATOM 0 H ILE A 14 16.745 5.642 -4.808 1.00 3.29 H new ATOM 0 HA ILE A 14 15.156 5.521 -7.291 1.00 3.41 H new ATOM 0 HB ILE A 14 15.948 3.316 -6.573 1.00 4.31 H new ATOM 0 HG12 ILE A 14 13.731 2.193 -6.227 1.00 4.96 H new ATOM 0 HG13 ILE A 14 13.002 3.770 -5.994 1.00 4.96 H new ATOM 0 HG21 ILE A 14 15.289 2.377 -4.391 1.00 4.85 H new ATOM 0 HG22 ILE A 14 16.329 3.809 -4.206 1.00 4.85 H new ATOM 0 HG23 ILE A 14 14.575 3.942 -3.938 1.00 4.85 H new ATOM 0 HD11 ILE A 14 12.650 2.970 -8.279 1.00 5.69 H new ATOM 0 HD12 ILE A 14 13.668 4.430 -8.279 1.00 5.69 H new ATOM 0 HD13 ILE A 14 14.408 2.829 -8.515 1.00 5.69 H new ATOM 250 N SER A 15 14.283 6.316 -4.224 1.00 2.93 N ATOM 251 CA SER A 15 13.258 6.970 -3.411 1.00 3.17 C ATOM 252 C SER A 15 11.982 6.135 -3.356 1.00 3.04 C ATOM 253 O SER A 15 11.191 6.128 -4.300 1.00 3.46 O ATOM 254 CB SER A 15 12.949 8.363 -3.965 1.00 3.92 C ATOM 255 OG SER A 15 14.102 9.187 -3.946 1.00 4.48 O ATOM 0 H SER A 15 15.155 6.131 -3.729 1.00 2.93 H new ATOM 0 HA SER A 15 13.646 7.067 -2.397 1.00 3.17 H new ATOM 0 HB2 SER A 15 12.576 8.277 -4.986 1.00 3.92 H new ATOM 0 HB3 SER A 15 12.158 8.825 -3.375 1.00 3.92 H new ATOM 0 HG SER A 15 13.879 10.071 -4.306 1.00 4.48 H new ATOM 261 N THR A 16 11.787 5.433 -2.245 1.00 3.11 N ATOM 262 CA THR A 16 10.606 4.596 -2.068 1.00 3.49 C ATOM 263 C THR A 16 9.324 5.419 -2.160 1.00 3.37 C ATOM 264 O THR A 16 8.356 5.004 -2.797 1.00 3.91 O ATOM 265 CB THR A 16 10.637 3.854 -0.717 1.00 4.41 C ATOM 266 OG1 THR A 16 9.412 3.136 -0.525 1.00 5.01 O ATOM 267 CG2 THR A 16 10.844 4.828 0.433 1.00 4.91 C ATOM 0 H THR A 16 12.431 5.427 -1.454 1.00 3.11 H new ATOM 0 HA THR A 16 10.618 3.863 -2.874 1.00 3.49 H new ATOM 0 HB THR A 16 11.472 3.153 -0.732 1.00 4.41 H new ATOM 0 HG1 THR A 16 9.440 2.666 0.334 1.00 5.01 H new ATOM 0 HG21 THR A 16 10.862 4.280 1.375 1.00 4.91 H new ATOM 0 HG22 THR A 16 11.790 5.352 0.300 1.00 4.91 H new ATOM 0 HG23 THR A 16 10.028 5.551 0.449 1.00 4.91 H new ATOM 275 N SER A 17 9.330 6.589 -1.524 1.00 3.24 N ATOM 276 CA SER A 17 8.170 7.478 -1.529 1.00 3.69 C ATOM 277 C SER A 17 6.921 6.756 -1.033 1.00 3.45 C ATOM 278 O SER A 17 6.226 6.095 -1.804 1.00 3.97 O ATOM 279 CB SER A 17 7.931 8.034 -2.933 1.00 4.53 C ATOM 280 OG SER A 17 9.030 8.817 -3.369 1.00 5.14 O ATOM 0 H SER A 17 10.128 6.944 -0.997 1.00 3.24 H new ATOM 0 HA SER A 17 8.379 8.305 -0.850 1.00 3.69 H new ATOM 0 HB2 SER A 17 7.768 7.212 -3.630 1.00 4.53 H new ATOM 0 HB3 SER A 17 7.025 8.640 -2.938 1.00 4.53 H new ATOM 0 HG SER A 17 8.851 9.159 -4.270 1.00 5.14 H new HETATM 286 N SEP A 18 6.641 6.890 0.262 1.00 3.24 N HETATM 287 CA SEP A 18 5.476 6.253 0.863 1.00 3.51 C HETATM 288 CB SEP A 18 5.444 6.520 2.370 1.00 4.22 C HETATM 289 OG SEP A 18 5.421 7.913 2.640 1.00 4.91 O HETATM 290 C SEP A 18 4.186 6.752 0.218 1.00 3.38 C HETATM 291 O SEP A 18 4.109 7.896 -0.231 1.00 3.80 O HETATM 292 P SEP A 18 5.909 8.163 4.154 1.00 5.94 P HETATM 293 O1P SEP A 18 7.462 7.755 4.278 1.00 6.40 O HETATM 294 O2P SEP A 18 5.897 9.744 4.453 1.00 6.72 O HETATM 295 O3P SEP A 18 4.808 7.567 5.166 1.00 6.40 O HETATM 0 HB3 SEP A 18 4.565 6.047 2.808 1.00 4.22 H new HETATM 0 HB2 SEP A 18 6.317 6.069 2.841 1.00 4.22 H new HETATM 0 HA SEP A 18 5.552 5.179 0.692 1.00 3.51 H new HETATM 0 H SEP A 18 7.290 7.420 0.844 1.00 3.24 H new ATOM 300 N SER A 19 3.178 5.886 0.176 1.00 3.41 N ATOM 301 CA SER A 19 1.890 6.239 -0.413 1.00 3.79 C ATOM 302 C SER A 19 0.745 5.571 0.342 1.00 3.53 C ATOM 303 O SER A 19 -0.412 5.964 0.204 1.00 4.02 O ATOM 304 CB SER A 19 1.853 5.832 -1.887 1.00 4.61 C ATOM 305 OG SER A 19 2.092 4.444 -2.039 1.00 5.16 O ATOM 0 H SER A 19 3.228 4.935 0.542 1.00 3.41 H new ATOM 0 HA SER A 19 1.767 7.319 -0.339 1.00 3.79 H new ATOM 0 HB2 SER A 19 0.882 6.086 -2.313 1.00 4.61 H new ATOM 0 HB3 SER A 19 2.602 6.396 -2.442 1.00 4.61 H new ATOM 0 HG SER A 19 2.061 4.209 -2.990 1.00 5.16 H new ATOM 311 N SER A 20 1.081 4.558 1.137 1.00 3.31 N ATOM 312 CA SER A 20 0.089 3.832 1.926 1.00 3.51 C ATOM 313 C SER A 20 -1.000 3.238 1.035 1.00 3.30 C ATOM 314 O SER A 20 -2.154 3.112 1.448 1.00 3.79 O ATOM 315 CB SER A 20 -0.538 4.761 2.969 1.00 4.38 C ATOM 316 OG SER A 20 -1.449 4.059 3.798 1.00 4.81 O ATOM 0 H SER A 20 2.037 4.220 1.252 1.00 3.31 H new ATOM 0 HA SER A 20 0.598 3.012 2.433 1.00 3.51 H new ATOM 0 HB2 SER A 20 0.246 5.207 3.581 1.00 4.38 H new ATOM 0 HB3 SER A 20 -1.055 5.579 2.467 1.00 4.38 H new ATOM 0 HG SER A 20 -2.015 3.480 3.245 1.00 4.81 H new ATOM 322 N ILE A 21 -0.627 2.864 -0.187 1.00 3.09 N ATOM 323 CA ILE A 21 -1.577 2.282 -1.128 1.00 3.24 C ATOM 324 C ILE A 21 -1.789 0.794 -0.851 1.00 2.99 C ATOM 325 O ILE A 21 -0.830 0.039 -0.691 1.00 3.33 O ATOM 326 CB ILE A 21 -1.111 2.468 -2.588 1.00 4.14 C ATOM 327 CG1 ILE A 21 -2.128 1.850 -3.552 1.00 4.88 C ATOM 328 CG2 ILE A 21 0.266 1.854 -2.789 1.00 4.64 C ATOM 329 CD1 ILE A 21 -1.833 2.129 -5.011 1.00 5.67 C ATOM 0 H ILE A 21 0.323 2.954 -0.546 1.00 3.09 H new ATOM 0 HA ILE A 21 -2.521 2.808 -0.990 1.00 3.24 H new ATOM 0 HB ILE A 21 -1.041 3.535 -2.800 1.00 4.14 H new ATOM 0 HG12 ILE A 21 -2.154 0.772 -3.396 1.00 4.88 H new ATOM 0 HG13 ILE A 21 -3.121 2.231 -3.312 1.00 4.88 H new ATOM 0 HG21 ILE A 21 0.579 1.994 -3.824 1.00 4.64 H new ATOM 0 HG22 ILE A 21 0.981 2.339 -2.124 1.00 4.64 H new ATOM 0 HG23 ILE A 21 0.226 0.788 -2.563 1.00 4.64 H new ATOM 0 HD11 ILE A 21 -2.596 1.660 -5.633 1.00 5.67 H new ATOM 0 HD12 ILE A 21 -1.836 3.205 -5.183 1.00 5.67 H new ATOM 0 HD13 ILE A 21 -0.855 1.723 -5.269 1.00 5.67 H new ATOM 341 N SER A 22 -3.056 0.387 -0.797 1.00 3.04 N ATOM 342 CA SER A 22 -3.414 -1.008 -0.542 1.00 3.37 C ATOM 343 C SER A 22 -2.857 -1.488 0.797 1.00 3.04 C ATOM 344 O SER A 22 -1.662 -1.755 0.926 1.00 3.30 O ATOM 345 CB SER A 22 -2.908 -1.906 -1.673 1.00 4.25 C ATOM 346 OG SER A 22 -3.258 -3.259 -1.447 1.00 4.88 O ATOM 0 H SER A 22 -3.856 1.007 -0.927 1.00 3.04 H new ATOM 0 HA SER A 22 -4.501 -1.069 -0.499 1.00 3.37 H new ATOM 0 HB2 SER A 22 -3.328 -1.572 -2.622 1.00 4.25 H new ATOM 0 HB3 SER A 22 -1.825 -1.817 -1.755 1.00 4.25 H new ATOM 0 HG SER A 22 -2.924 -3.811 -2.185 1.00 4.88 H new ATOM 352 N SER A 23 -3.735 -1.600 1.791 1.00 3.13 N ATOM 353 CA SER A 23 -3.331 -2.046 3.120 1.00 3.35 C ATOM 354 C SER A 23 -4.132 -3.273 3.551 1.00 3.36 C ATOM 355 O SER A 23 -3.899 -3.835 4.622 1.00 3.88 O ATOM 356 CB SER A 23 -3.514 -0.920 4.137 1.00 4.13 C ATOM 357 OG SER A 23 -3.120 -1.333 5.434 1.00 4.88 O ATOM 0 H SER A 23 -4.729 -1.388 1.701 1.00 3.13 H new ATOM 0 HA SER A 23 -2.277 -2.320 3.078 1.00 3.35 H new ATOM 0 HB2 SER A 23 -2.926 -0.053 3.834 1.00 4.13 H new ATOM 0 HB3 SER A 23 -4.558 -0.607 4.153 1.00 4.13 H new ATOM 0 HG SER A 23 -3.272 -2.296 5.531 1.00 4.88 H new ATOM 363 N SER A 24 -5.077 -3.681 2.709 1.00 3.40 N ATOM 364 CA SER A 24 -5.912 -4.842 3.000 1.00 3.90 C ATOM 365 C SER A 24 -5.199 -6.136 2.616 1.00 3.96 C ATOM 366 O SER A 24 -4.813 -6.326 1.463 1.00 4.39 O ATOM 367 CB SER A 24 -7.243 -4.740 2.253 1.00 4.61 C ATOM 368 OG SER A 24 -8.065 -5.864 2.520 1.00 5.15 O ATOM 0 H SER A 24 -5.284 -3.225 1.820 1.00 3.40 H new ATOM 0 HA SER A 24 -6.105 -4.859 4.073 1.00 3.90 H new ATOM 0 HB2 SER A 24 -7.761 -3.828 2.549 1.00 4.61 H new ATOM 0 HB3 SER A 24 -7.058 -4.667 1.181 1.00 4.61 H new ATOM 0 HG SER A 24 -8.910 -5.774 2.032 1.00 5.15 H new ATOM 374 N GLU A 25 -5.023 -7.020 3.594 1.00 4.07 N ATOM 375 CA GLU A 25 -4.353 -8.296 3.360 1.00 4.62 C ATOM 376 C GLU A 25 -5.338 -9.347 2.850 1.00 4.68 C ATOM 377 O GLU A 25 -5.038 -10.085 1.912 1.00 5.17 O ATOM 378 CB GLU A 25 -3.689 -8.786 4.649 1.00 5.35 C ATOM 379 CG GLU A 25 -2.982 -10.125 4.500 1.00 5.98 C ATOM 380 CD GLU A 25 -2.344 -10.593 5.794 1.00 6.66 C ATOM 381 OE1 GLU A 25 -3.060 -11.189 6.627 1.00 7.02 O ATOM 382 OE2 GLU A 25 -1.129 -10.363 5.974 1.00 7.09 O ATOM 0 H GLU A 25 -5.334 -6.877 4.555 1.00 4.07 H new ATOM 0 HA GLU A 25 -3.589 -8.143 2.597 1.00 4.62 H new ATOM 0 HB2 GLU A 25 -2.968 -8.039 4.983 1.00 5.35 H new ATOM 0 HB3 GLU A 25 -4.446 -8.869 5.429 1.00 5.35 H new ATOM 0 HG2 GLU A 25 -3.697 -10.874 4.160 1.00 5.98 H new ATOM 0 HG3 GLU A 25 -2.215 -10.043 3.730 1.00 5.98 H new ATOM 389 N GLU A 26 -6.509 -9.407 3.475 1.00 4.59 N ATOM 390 CA GLU A 26 -7.535 -10.369 3.084 1.00 4.97 C ATOM 391 C GLU A 26 -8.095 -10.038 1.704 1.00 5.28 C ATOM 392 O GLU A 26 -8.387 -8.881 1.404 1.00 5.48 O ATOM 393 CB GLU A 26 -8.663 -10.390 4.116 1.00 5.48 C ATOM 394 CG GLU A 26 -8.202 -10.758 5.517 1.00 6.31 C ATOM 395 CD GLU A 26 -7.566 -12.134 5.581 1.00 7.06 C ATOM 396 OE1 GLU A 26 -8.310 -13.125 5.739 1.00 7.35 O ATOM 397 OE2 GLU A 26 -6.325 -12.219 5.471 1.00 7.57 O ATOM 0 H GLU A 26 -6.772 -8.802 4.253 1.00 4.59 H new ATOM 0 HA GLU A 26 -7.075 -11.356 3.040 1.00 4.97 H new ATOM 0 HB2 GLU A 26 -9.136 -9.408 4.145 1.00 5.48 H new ATOM 0 HB3 GLU A 26 -9.424 -11.101 3.795 1.00 5.48 H new ATOM 0 HG2 GLU A 26 -7.486 -10.014 5.867 1.00 6.31 H new ATOM 0 HG3 GLU A 26 -9.054 -10.724 6.196 1.00 6.31 H new ATOM 404 N ASN A 27 -8.242 -11.067 0.871 1.00 5.74 N ATOM 405 CA ASN A 27 -8.768 -10.900 -0.482 1.00 6.47 C ATOM 406 C ASN A 27 -7.885 -9.965 -1.304 1.00 6.96 C ATOM 407 O ASN A 27 -7.966 -8.743 -1.175 1.00 7.28 O ATOM 408 CB ASN A 27 -10.201 -10.365 -0.439 1.00 7.13 C ATOM 409 CG ASN A 27 -11.155 -11.325 0.246 1.00 7.39 C ATOM 410 OD1 ASN A 27 -11.353 -11.261 1.459 1.00 7.45 O ATOM 411 ND2 ASN A 27 -11.753 -12.219 -0.534 1.00 7.88 N ATOM 0 H ASN A 27 -8.003 -12.029 1.111 1.00 5.74 H new ATOM 0 HA ASN A 27 -8.770 -11.879 -0.962 1.00 6.47 H new ATOM 0 HB2 ASN A 27 -10.214 -9.409 0.084 1.00 7.13 H new ATOM 0 HB3 ASN A 27 -10.547 -10.177 -1.455 1.00 7.13 H new ATOM 0 HD21 ASN A 27 -12.407 -12.890 -0.132 1.00 7.88 H new ATOM 0 HD22 ASN A 27 -11.558 -12.234 -1.535 1.00 7.88 H new ATOM 418 N ASP A 28 -7.043 -10.549 -2.152 1.00 7.36 N ATOM 419 CA ASP A 28 -6.143 -9.773 -2.997 1.00 8.13 C ATOM 420 C ASP A 28 -5.918 -10.471 -4.336 1.00 8.78 C ATOM 421 O ASP A 28 -4.927 -10.221 -5.022 1.00 8.92 O ATOM 422 CB ASP A 28 -4.804 -9.560 -2.283 1.00 8.07 C ATOM 423 CG ASP A 28 -3.924 -8.542 -2.980 1.00 8.34 C ATOM 424 OD1 ASP A 28 -4.184 -7.329 -2.831 1.00 8.25 O ATOM 425 OD2 ASP A 28 -2.971 -8.956 -3.673 1.00 8.86 O ATOM 0 H ASP A 28 -6.966 -11.559 -2.272 1.00 7.36 H new ATOM 0 HA ASP A 28 -6.603 -8.804 -3.189 1.00 8.13 H new ATOM 0 HB2 ASP A 28 -4.991 -9.233 -1.260 1.00 8.07 H new ATOM 0 HB3 ASP A 28 -4.274 -10.511 -2.222 1.00 8.07 H new ATOM 430 N PHE A 29 -6.853 -11.343 -4.708 1.00 9.40 N ATOM 431 CA PHE A 29 -6.758 -12.075 -5.967 1.00 10.21 C ATOM 432 C PHE A 29 -8.104 -12.677 -6.354 1.00 10.89 C ATOM 433 O PHE A 29 -8.426 -12.795 -7.536 1.00 11.63 O ATOM 434 CB PHE A 29 -5.701 -13.177 -5.865 1.00 10.26 C ATOM 435 CG PHE A 29 -5.044 -13.503 -7.176 1.00 10.82 C ATOM 436 CD1 PHE A 29 -5.691 -14.294 -8.112 1.00 11.17 C ATOM 437 CD2 PHE A 29 -3.781 -13.020 -7.474 1.00 11.23 C ATOM 438 CE1 PHE A 29 -5.092 -14.596 -9.320 1.00 11.89 C ATOM 439 CE2 PHE A 29 -3.174 -13.319 -8.679 1.00 11.94 C ATOM 440 CZ PHE A 29 -3.825 -14.101 -9.603 1.00 12.27 C ATOM 0 H PHE A 29 -7.683 -11.559 -4.156 1.00 9.40 H new ATOM 0 HA PHE A 29 -6.462 -11.370 -6.744 1.00 10.21 H new ATOM 0 HB2 PHE A 29 -4.936 -12.871 -5.151 1.00 10.26 H new ATOM 0 HB3 PHE A 29 -6.166 -14.079 -5.467 1.00 10.26 H new ATOM 0 HD1 PHE A 29 -6.676 -14.679 -7.894 1.00 11.17 H new ATOM 0 HD2 PHE A 29 -3.264 -12.402 -6.755 1.00 11.23 H new ATOM 0 HE1 PHE A 29 -5.606 -15.214 -10.041 1.00 11.89 H new ATOM 0 HE2 PHE A 29 -2.187 -12.938 -8.895 1.00 11.94 H new ATOM 0 HZ PHE A 29 -3.353 -14.330 -10.547 1.00 12.27 H new ATOM 450 N TRP A 30 -8.886 -13.054 -5.350 1.00 10.80 N ATOM 451 CA TRP A 30 -10.200 -13.636 -5.572 1.00 11.62 C ATOM 452 C TRP A 30 -11.181 -13.163 -4.515 1.00 11.74 C ATOM 453 O TRP A 30 -10.863 -13.106 -3.327 1.00 11.80 O ATOM 454 CB TRP A 30 -10.134 -15.162 -5.561 1.00 11.83 C ATOM 455 CG TRP A 30 -9.391 -15.735 -6.724 1.00 12.25 C ATOM 456 CD1 TRP A 30 -8.191 -16.370 -6.684 1.00 11.96 C ATOM 457 CD2 TRP A 30 -9.798 -15.724 -8.099 1.00 13.24 C ATOM 458 NE1 TRP A 30 -7.818 -16.762 -7.947 1.00 12.75 N ATOM 459 CE2 TRP A 30 -8.791 -16.377 -8.834 1.00 13.51 C ATOM 460 CE3 TRP A 30 -10.916 -15.232 -8.778 1.00 14.04 C ATOM 461 CZ2 TRP A 30 -8.866 -16.546 -10.213 1.00 14.52 C ATOM 462 CZ3 TRP A 30 -10.989 -15.400 -10.148 1.00 15.00 C ATOM 463 CH2 TRP A 30 -9.971 -16.053 -10.854 1.00 15.22 C ATOM 0 H TRP A 30 -8.628 -12.965 -4.367 1.00 10.80 H new ATOM 0 HA TRP A 30 -10.544 -13.307 -6.553 1.00 11.62 H new ATOM 0 HB2 TRP A 30 -9.657 -15.490 -4.638 1.00 11.83 H new ATOM 0 HB3 TRP A 30 -11.148 -15.562 -5.555 1.00 11.83 H new ATOM 0 HD1 TRP A 30 -7.613 -16.542 -5.788 1.00 11.96 H new ATOM 0 HE1 TRP A 30 -6.959 -17.258 -8.186 1.00 12.75 H new ATOM 0 HE3 TRP A 30 -11.708 -14.730 -8.242 1.00 14.04 H new ATOM 0 HZ2 TRP A 30 -8.081 -17.048 -10.758 1.00 14.52 H new ATOM 0 HZ3 TRP A 30 -11.847 -15.021 -10.684 1.00 15.00 H new ATOM 0 HH2 TRP A 30 -10.059 -16.170 -11.924 1.00 15.22 H new ATOM 474 N GLN A 31 -12.373 -12.827 -4.966 1.00 12.00 N ATOM 475 CA GLN A 31 -13.433 -12.361 -4.079 1.00 12.38 C ATOM 476 C GLN A 31 -14.654 -13.276 -4.164 1.00 12.61 C ATOM 477 O GLN A 31 -15.615 -12.973 -4.874 1.00 13.31 O ATOM 478 CB GLN A 31 -13.831 -10.927 -4.429 1.00 13.13 C ATOM 479 CG GLN A 31 -12.674 -9.944 -4.380 1.00 13.49 C ATOM 480 CD GLN A 31 -13.115 -8.517 -4.637 1.00 14.38 C ATOM 481 OE1 GLN A 31 -14.241 -8.135 -4.312 1.00 14.83 O ATOM 482 NE2 GLN A 31 -12.231 -7.721 -5.223 1.00 14.79 N ATOM 0 H GLN A 31 -12.638 -12.867 -5.950 1.00 12.00 H new ATOM 0 HA GLN A 31 -13.053 -12.384 -3.058 1.00 12.38 H new ATOM 0 HB2 GLN A 31 -14.266 -10.913 -5.428 1.00 13.13 H new ATOM 0 HB3 GLN A 31 -14.607 -10.596 -3.739 1.00 13.13 H new ATOM 0 HG2 GLN A 31 -12.193 -10.002 -3.404 1.00 13.49 H new ATOM 0 HG3 GLN A 31 -11.927 -10.229 -5.121 1.00 13.49 H new ATOM 0 HE21 GLN A 31 -11.310 -8.080 -5.475 1.00 14.79 H new ATOM 0 HE22 GLN A 31 -12.472 -6.750 -5.422 1.00 14.79 H new ATOM 491 N PRO A 32 -14.629 -14.416 -3.450 1.00 12.22 N ATOM 492 CA PRO A 32 -15.738 -15.373 -3.449 1.00 12.64 C ATOM 493 C PRO A 32 -16.939 -14.858 -2.660 1.00 13.28 C ATOM 494 O PRO A 32 -16.860 -14.667 -1.446 1.00 13.53 O ATOM 495 CB PRO A 32 -15.153 -16.626 -2.775 1.00 12.20 C ATOM 496 CG PRO A 32 -13.689 -16.364 -2.618 1.00 11.50 C ATOM 497 CD PRO A 32 -13.527 -14.872 -2.595 1.00 11.56 C ATOM 0 HA PRO A 32 -16.108 -15.559 -4.457 1.00 12.64 H new ATOM 0 HB2 PRO A 32 -15.623 -16.804 -1.808 1.00 12.20 H new ATOM 0 HB3 PRO A 32 -15.328 -17.514 -3.383 1.00 12.20 H new ATOM 0 HG2 PRO A 32 -13.311 -16.810 -1.698 1.00 11.50 H new ATOM 0 HG3 PRO A 32 -13.125 -16.803 -3.441 1.00 11.50 H new ATOM 0 HD2 PRO A 32 -13.606 -14.471 -1.584 1.00 11.56 H new ATOM 0 HD3 PRO A 32 -12.557 -14.564 -2.985 1.00 11.56 H new ATOM 505 N LYS A 33 -18.048 -14.633 -3.358 1.00 13.73 N ATOM 506 CA LYS A 33 -19.265 -14.139 -2.727 1.00 14.53 C ATOM 507 C LYS A 33 -20.288 -15.268 -2.575 1.00 14.94 C ATOM 508 O LYS A 33 -20.244 -16.250 -3.316 1.00 14.74 O ATOM 509 CB LYS A 33 -19.857 -12.999 -3.557 1.00 15.05 C ATOM 510 CG LYS A 33 -20.268 -13.414 -4.959 1.00 15.26 C ATOM 511 CD LYS A 33 -20.331 -12.222 -5.897 1.00 15.45 C ATOM 512 CE LYS A 33 -20.855 -12.619 -7.267 1.00 15.92 C ATOM 513 NZ LYS A 33 -22.232 -13.180 -7.195 1.00 15.96 N ATOM 0 H LYS A 33 -18.128 -14.786 -4.363 1.00 13.73 H new ATOM 0 HA LYS A 33 -19.016 -13.764 -1.734 1.00 14.53 H new ATOM 0 HB2 LYS A 33 -20.726 -12.597 -3.037 1.00 15.05 H new ATOM 0 HB3 LYS A 33 -19.126 -12.194 -3.626 1.00 15.05 H new ATOM 0 HG2 LYS A 33 -19.558 -14.145 -5.346 1.00 15.26 H new ATOM 0 HG3 LYS A 33 -21.242 -13.902 -4.924 1.00 15.26 H new ATOM 0 HD2 LYS A 33 -20.975 -11.454 -5.468 1.00 15.45 H new ATOM 0 HD3 LYS A 33 -19.338 -11.785 -5.999 1.00 15.45 H new ATOM 0 HE2 LYS A 33 -20.852 -11.748 -7.923 1.00 15.92 H new ATOM 0 HE3 LYS A 33 -20.186 -13.356 -7.712 1.00 15.92 H new ATOM 0 HZ1 LYS A 33 -22.661 -13.170 -8.142 1.00 15.96 H new ATOM 0 HZ2 LYS A 33 -22.190 -14.158 -6.844 1.00 15.96 H new ATOM 0 HZ3 LYS A 33 -22.808 -12.605 -6.548 1.00 15.96 H new ATOM 527 N PRO A 34 -21.220 -15.146 -1.610 1.00 15.67 N ATOM 528 CA PRO A 34 -22.246 -16.167 -1.375 1.00 16.28 C ATOM 529 C PRO A 34 -23.085 -16.441 -2.618 1.00 16.68 C ATOM 530 O PRO A 34 -23.859 -15.589 -3.056 1.00 17.30 O ATOM 531 CB PRO A 34 -23.116 -15.571 -0.257 1.00 17.11 C ATOM 532 CG PRO A 34 -22.784 -14.118 -0.234 1.00 17.01 C ATOM 533 CD PRO A 34 -21.353 -14.015 -0.679 1.00 16.12 C ATOM 0 HA PRO A 34 -21.803 -17.128 -1.111 1.00 16.28 H new ATOM 0 HB2 PRO A 34 -24.176 -15.729 -0.456 1.00 17.11 H new ATOM 0 HB3 PRO A 34 -22.899 -16.040 0.703 1.00 17.11 H new ATOM 0 HG2 PRO A 34 -23.441 -13.557 -0.899 1.00 17.01 H new ATOM 0 HG3 PRO A 34 -22.913 -13.704 0.766 1.00 17.01 H new ATOM 0 HD2 PRO A 34 -21.149 -13.062 -1.168 1.00 16.12 H new ATOM 0 HD3 PRO A 34 -20.662 -14.098 0.160 1.00 16.12 H new ATOM 541 N THR A 35 -22.919 -17.632 -3.183 1.00 16.46 N ATOM 542 CA THR A 35 -23.658 -18.023 -4.377 1.00 16.96 C ATOM 543 C THR A 35 -25.160 -18.073 -4.109 1.00 17.77 C ATOM 544 O THR A 35 -25.850 -17.083 -4.428 1.00 18.01 O ATOM 545 CB THR A 35 -23.192 -19.394 -4.903 1.00 16.93 C ATOM 546 OG1 THR A 35 -23.398 -20.400 -3.904 1.00 16.96 O ATOM 547 CG2 THR A 35 -21.719 -19.356 -5.289 1.00 16.89 C ATOM 548 OXT THR A 35 -25.633 -19.100 -3.578 1.00 18.27 O ATOM 0 H THR A 35 -22.278 -18.344 -2.832 1.00 16.46 H new ATOM 0 HA THR A 35 -23.456 -17.265 -5.134 1.00 16.96 H new ATOM 0 HB THR A 35 -23.780 -19.634 -5.789 1.00 16.93 H new ATOM 0 HG1 THR A 35 -24.270 -20.264 -3.478 1.00 16.96 H new ATOM 0 HG21 THR A 35 -21.414 -20.336 -5.657 1.00 16.89 H new ATOM 0 HG22 THR A 35 -21.567 -18.611 -6.070 1.00 16.89 H new ATOM 0 HG23 THR A 35 -21.121 -19.094 -4.416 1.00 16.89 H new TER 556 THR A 35