USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 167:sc= -0.0521 (180deg=-0.237) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -1.07 USER MOD Single : A 5 THR OG1 : rot 95:sc= -0.382 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-5.3!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.174 K(o=-0.17,f=-1.4) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 160:sc= -1.6! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.881 -1.317 0.674 1.00 4.44 N ATOM 2 CA LYS A 1 1.984 -0.909 -0.188 1.00 2.42 C ATOM 3 C LYS A 1 2.939 -2.072 -0.437 1.00 0.20 C ATOM 4 O LYS A 1 4.125 -1.869 -0.699 1.00 12.22 O ATOM 5 CB LYS A 1 2.743 0.263 0.440 1.00 21.41 C ATOM 6 CG LYS A 1 2.854 1.474 -0.470 1.00 73.40 C ATOM 7 CD LYS A 1 4.098 2.290 -0.163 1.00 12.20 C ATOM 8 CE LYS A 1 3.957 3.048 1.148 1.00 4.12 C ATOM 9 NZ LYS A 1 4.191 4.508 0.973 1.00 52.34 N ATOM 0 H1 LYS A 1 0.371 -0.474 1.008 1.00 4.44 H new ATOM 0 H2 LYS A 1 0.230 -1.926 0.139 1.00 4.44 H new ATOM 0 H3 LYS A 1 1.254 -1.842 1.490 1.00 4.44 H new ATOM 0 HA LYS A 1 1.567 -0.593 -1.144 1.00 2.42 H new ATOM 0 HB2 LYS A 1 2.242 0.557 1.362 1.00 21.41 H new ATOM 0 HB3 LYS A 1 3.745 -0.069 0.713 1.00 21.41 H new ATOM 0 HG2 LYS A 1 2.879 1.148 -1.510 1.00 73.40 H new ATOM 0 HG3 LYS A 1 1.969 2.100 -0.354 1.00 73.40 H new ATOM 0 HD2 LYS A 1 4.964 1.630 -0.112 1.00 12.20 H new ATOM 0 HD3 LYS A 1 4.282 2.995 -0.974 1.00 12.20 H new ATOM 0 HE2 LYS A 1 2.959 2.887 1.555 1.00 4.12 H new ATOM 0 HE3 LYS A 1 4.666 2.651 1.875 1.00 4.12 H new ATOM 0 HZ1 LYS A 1 4.086 4.989 1.889 1.00 52.34 H new ATOM 0 HZ2 LYS A 1 5.152 4.664 0.608 1.00 52.34 H new ATOM 0 HZ3 LYS A 1 3.499 4.892 0.299 1.00 52.34 H new ATOM 23 N TYR A 2 2.415 -3.289 -0.355 1.00 74.42 N ATOM 24 CA TYR A 2 3.221 -4.485 -0.571 1.00 0.10 C ATOM 25 C TYR A 2 2.722 -5.267 -1.782 1.00 31.42 C ATOM 26 O TYR A 2 3.478 -6.006 -2.412 1.00 5.34 O ATOM 27 CB TYR A 2 3.194 -5.375 0.672 1.00 34.44 C ATOM 28 CG TYR A 2 4.349 -6.348 0.746 1.00 32.02 C ATOM 29 CD1 TYR A 2 4.418 -7.441 -0.109 1.00 34.32 C ATOM 30 CD2 TYR A 2 5.371 -6.175 1.671 1.00 11.32 C ATOM 31 CE1 TYR A 2 5.471 -8.333 -0.045 1.00 32.13 C ATOM 32 CE2 TYR A 2 6.429 -7.060 1.741 1.00 35.54 C ATOM 33 CZ TYR A 2 6.474 -8.138 0.882 1.00 71.13 C ATOM 34 OH TYR A 2 7.525 -9.024 0.949 1.00 1.45 O ATOM 0 H TYR A 2 1.435 -3.474 -0.140 1.00 74.42 H new ATOM 0 HA TYR A 2 4.247 -4.171 -0.762 1.00 0.10 H new ATOM 0 HB2 TYR A 2 3.204 -4.744 1.561 1.00 34.44 H new ATOM 0 HB3 TYR A 2 2.258 -5.933 0.688 1.00 34.44 H new ATOM 0 HD1 TYR A 2 3.635 -7.596 -0.836 1.00 34.32 H new ATOM 0 HD2 TYR A 2 5.338 -5.334 2.347 1.00 11.32 H new ATOM 0 HE1 TYR A 2 5.509 -9.178 -0.717 1.00 32.13 H new ATOM 0 HE2 TYR A 2 7.217 -6.909 2.464 1.00 35.54 H new ATOM 0 HH TYR A 2 8.145 -8.743 1.654 1.00 1.45 H new ATOM 44 N GLU A 3 1.442 -5.099 -2.101 1.00 4.30 N ATOM 45 CA GLU A 3 0.842 -5.789 -3.236 1.00 75.11 C ATOM 46 C GLU A 3 1.789 -5.796 -4.432 1.00 61.22 C ATOM 47 O GLU A 3 2.405 -6.816 -4.744 1.00 34.34 O ATOM 48 CB GLU A 3 -0.481 -5.125 -3.623 1.00 53.24 C ATOM 49 CG GLU A 3 -1.654 -5.554 -2.758 1.00 12.32 C ATOM 50 CD GLU A 3 -2.458 -6.679 -3.380 1.00 41.13 C ATOM 51 OE1 GLU A 3 -2.085 -7.854 -3.181 1.00 33.14 O ATOM 52 OE2 GLU A 3 -3.458 -6.385 -4.067 1.00 14.31 O ATOM 0 H GLU A 3 0.802 -4.492 -1.590 1.00 4.30 H new ATOM 0 HA GLU A 3 0.650 -6.821 -2.941 1.00 75.11 H new ATOM 0 HB2 GLU A 3 -0.368 -4.043 -3.556 1.00 53.24 H new ATOM 0 HB3 GLU A 3 -0.704 -5.358 -4.664 1.00 53.24 H new ATOM 0 HG2 GLU A 3 -1.284 -5.873 -1.783 1.00 12.32 H new ATOM 0 HG3 GLU A 3 -2.307 -4.698 -2.587 1.00 12.32 H new ATOM 59 N ILE A 4 1.900 -4.652 -5.098 1.00 50.14 N ATOM 60 CA ILE A 4 2.772 -4.526 -6.259 1.00 41.05 C ATOM 61 C ILE A 4 3.618 -3.260 -6.177 1.00 23.13 C ATOM 62 O ILE A 4 4.761 -3.232 -6.635 1.00 52.25 O ATOM 63 CB ILE A 4 1.964 -4.505 -7.571 1.00 25.33 C ATOM 64 CG1 ILE A 4 2.906 -4.538 -8.776 1.00 24.10 C ATOM 65 CG2 ILE A 4 1.071 -3.275 -7.623 1.00 42.11 C ATOM 66 CD1 ILE A 4 2.255 -4.088 -10.065 1.00 12.44 C ATOM 0 H ILE A 4 1.397 -3.799 -4.854 1.00 50.14 H new ATOM 0 HA ILE A 4 3.426 -5.398 -6.258 1.00 41.05 H new ATOM 0 HB ILE A 4 1.330 -5.391 -7.605 1.00 25.33 H new ATOM 0 HG12 ILE A 4 3.767 -3.901 -8.572 1.00 24.10 H new ATOM 0 HG13 ILE A 4 3.283 -5.552 -8.904 1.00 24.10 H new ATOM 0 HG21 ILE A 4 0.507 -3.274 -8.556 1.00 42.11 H new ATOM 0 HG22 ILE A 4 0.380 -3.291 -6.780 1.00 42.11 H new ATOM 0 HG23 ILE A 4 1.686 -2.377 -7.570 1.00 42.11 H new ATOM 0 HD11 ILE A 4 2.982 -4.137 -10.876 1.00 12.44 H new ATOM 0 HD12 ILE A 4 1.411 -4.739 -10.293 1.00 12.44 H new ATOM 0 HD13 ILE A 4 1.902 -3.062 -9.956 1.00 12.44 H new ATOM 78 N THR A 5 3.051 -2.213 -5.586 1.00 55.24 N ATOM 79 CA THR A 5 3.752 -0.944 -5.442 1.00 41.51 C ATOM 80 C THR A 5 5.214 -1.163 -5.068 1.00 54.52 C ATOM 81 O THR A 5 6.098 -0.438 -5.526 1.00 22.21 O ATOM 82 CB THR A 5 3.089 -0.053 -4.374 1.00 72.15 C ATOM 83 OG1 THR A 5 3.330 -0.590 -3.069 1.00 64.54 O ATOM 84 CG2 THR A 5 1.590 0.055 -4.615 1.00 25.44 C ATOM 0 H THR A 5 2.107 -2.219 -5.199 1.00 55.24 H new ATOM 0 HA THR A 5 3.698 -0.442 -6.408 1.00 41.51 H new ATOM 0 HB THR A 5 3.525 0.944 -4.442 1.00 72.15 H new ATOM 0 HG1 THR A 5 4.115 -0.155 -2.676 1.00 64.54 H new ATOM 0 HG21 THR A 5 1.143 0.689 -3.849 1.00 25.44 H new ATOM 0 HG22 THR A 5 1.410 0.491 -5.597 1.00 25.44 H new ATOM 0 HG23 THR A 5 1.142 -0.938 -4.571 1.00 25.44 H new ATOM 92 N THR A 6 5.462 -2.167 -4.233 1.00 61.05 N ATOM 93 CA THR A 6 6.817 -2.481 -3.798 1.00 32.34 C ATOM 94 C THR A 6 7.227 -3.881 -4.242 1.00 13.30 C ATOM 95 O THR A 6 8.414 -4.175 -4.380 1.00 43.04 O ATOM 96 CB THR A 6 6.952 -2.381 -2.266 1.00 72.05 C ATOM 97 OG1 THR A 6 7.370 -1.062 -1.897 1.00 35.22 O ATOM 98 CG2 THR A 6 7.952 -3.401 -1.744 1.00 4.44 C ATOM 0 H THR A 6 4.742 -2.776 -3.845 1.00 61.05 H new ATOM 0 HA THR A 6 7.476 -1.748 -4.263 1.00 32.34 H new ATOM 0 HB THR A 6 5.979 -2.590 -1.822 1.00 72.05 H new ATOM 0 HG1 THR A 6 7.452 -1.006 -0.922 1.00 35.22 H new ATOM 0 HG21 THR A 6 8.031 -3.312 -0.661 1.00 4.44 H new ATOM 0 HG22 THR A 6 7.616 -4.405 -2.002 1.00 4.44 H new ATOM 0 HG23 THR A 6 8.927 -3.218 -2.195 1.00 4.44 H new ATOM 106 N ILE A 7 6.237 -4.739 -4.465 1.00 23.14 N ATOM 107 CA ILE A 7 6.496 -6.107 -4.895 1.00 62.43 C ATOM 108 C ILE A 7 7.420 -6.136 -6.108 1.00 74.44 C ATOM 109 O ILE A 7 8.302 -6.989 -6.210 1.00 63.11 O ATOM 110 CB ILE A 7 5.189 -6.845 -5.241 1.00 64.51 C ATOM 111 CG1 ILE A 7 5.160 -8.219 -4.567 1.00 41.23 C ATOM 112 CG2 ILE A 7 5.044 -6.986 -6.749 1.00 33.10 C ATOM 113 CD1 ILE A 7 5.264 -8.154 -3.060 1.00 24.54 C ATOM 0 H ILE A 7 5.249 -4.511 -4.355 1.00 23.14 H new ATOM 0 HA ILE A 7 6.980 -6.614 -4.060 1.00 62.43 H new ATOM 0 HB ILE A 7 4.349 -6.260 -4.868 1.00 64.51 H new ATOM 0 HG12 ILE A 7 4.235 -8.728 -4.838 1.00 41.23 H new ATOM 0 HG13 ILE A 7 5.981 -8.822 -4.954 1.00 41.23 H new ATOM 0 HG21 ILE A 7 4.116 -7.509 -6.978 1.00 33.10 H new ATOM 0 HG22 ILE A 7 5.025 -5.997 -7.207 1.00 33.10 H new ATOM 0 HG23 ILE A 7 5.887 -7.553 -7.144 1.00 33.10 H new ATOM 0 HD11 ILE A 7 5.237 -9.163 -2.650 1.00 24.54 H new ATOM 0 HD12 ILE A 7 6.202 -7.674 -2.780 1.00 24.54 H new ATOM 0 HD13 ILE A 7 4.428 -7.578 -2.662 1.00 24.54 H new ATOM 125 N HIS A 8 7.212 -5.198 -7.026 1.00 55.34 N ATOM 126 CA HIS A 8 8.027 -5.114 -8.233 1.00 3.24 C ATOM 127 C HIS A 8 9.512 -5.070 -7.883 1.00 14.34 C ATOM 128 O HIS A 8 10.360 -5.453 -8.687 1.00 2.24 O ATOM 129 CB HIS A 8 7.646 -3.877 -9.046 1.00 42.24 C ATOM 130 CG HIS A 8 8.079 -2.589 -8.417 1.00 5.23 C ATOM 131 ND1 HIS A 8 8.138 -2.401 -7.052 1.00 10.51 N ATOM 132 CD2 HIS A 8 8.478 -1.421 -8.973 1.00 63.34 C ATOM 133 CE1 HIS A 8 8.552 -1.172 -6.796 1.00 63.45 C ATOM 134 NE2 HIS A 8 8.766 -0.557 -7.946 1.00 24.44 N ATOM 0 H HIS A 8 6.486 -4.485 -6.957 1.00 55.34 H new ATOM 0 HA HIS A 8 7.839 -6.005 -8.832 1.00 3.24 H new ATOM 0 HB2 HIS A 8 8.090 -3.954 -10.039 1.00 42.24 H new ATOM 0 HB3 HIS A 8 6.565 -3.860 -9.181 1.00 42.24 H new ATOM 0 HD2 HIS A 8 8.555 -1.208 -10.029 1.00 63.34 H new ATOM 0 HE1 HIS A 8 8.692 -0.744 -5.814 1.00 63.45 H new ATOM 0 HE2 HIS A 8 9.092 0.404 -8.053 1.00 24.44 H new ATOM 142 N ASN A 9 9.817 -4.599 -6.678 1.00 11.12 N ATOM 143 CA ASN A 9 11.199 -4.503 -6.222 1.00 70.41 C ATOM 144 C ASN A 9 11.652 -5.811 -5.580 1.00 73.21 C ATOM 145 O ASN A 9 12.817 -6.196 -5.685 1.00 20.41 O ATOM 146 CB ASN A 9 11.351 -3.353 -5.225 1.00 33.25 C ATOM 147 CG ASN A 9 12.601 -2.532 -5.474 1.00 62.52 C ATOM 148 OD1 ASN A 9 13.703 -3.073 -5.574 1.00 34.45 O ATOM 149 ND2 ASN A 9 12.436 -1.219 -5.577 1.00 12.24 N ATOM 0 H ASN A 9 9.126 -4.278 -6.000 1.00 11.12 H new ATOM 0 HA ASN A 9 11.829 -4.307 -7.090 1.00 70.41 H new ATOM 0 HB2 ASN A 9 10.476 -2.705 -5.286 1.00 33.25 H new ATOM 0 HB3 ASN A 9 11.380 -3.755 -4.212 1.00 33.25 H new ATOM 0 HD21 ASN A 9 13.241 -0.616 -5.746 1.00 12.24 H new ATOM 0 HD22 ASN A 9 11.504 -0.813 -5.488 1.00 12.24 H new ATOM 156 N LEU A 10 10.723 -6.490 -4.916 1.00 70.31 N ATOM 157 CA LEU A 10 11.025 -7.756 -4.257 1.00 65.21 C ATOM 158 C LEU A 10 10.853 -8.926 -5.220 1.00 65.33 C ATOM 159 O LEU A 10 11.351 -10.025 -4.974 1.00 62.20 O ATOM 160 CB LEU A 10 10.122 -7.948 -3.038 1.00 11.43 C ATOM 161 CG LEU A 10 9.450 -9.315 -2.908 1.00 53.04 C ATOM 162 CD1 LEU A 10 9.023 -9.566 -1.471 1.00 31.15 C ATOM 163 CD2 LEU A 10 8.255 -9.413 -3.846 1.00 42.21 C ATOM 0 H LEU A 10 9.754 -6.185 -4.820 1.00 70.31 H new ATOM 0 HA LEU A 10 12.065 -7.728 -3.930 1.00 65.21 H new ATOM 0 HB2 LEU A 10 10.715 -7.770 -2.141 1.00 11.43 H new ATOM 0 HB3 LEU A 10 9.345 -7.184 -3.063 1.00 11.43 H new ATOM 0 HG LEU A 10 10.172 -10.081 -3.190 1.00 53.04 H new ATOM 0 HD11 LEU A 10 8.547 -10.544 -1.398 1.00 31.15 H new ATOM 0 HD12 LEU A 10 9.898 -9.539 -0.822 1.00 31.15 H new ATOM 0 HD13 LEU A 10 8.318 -8.795 -1.161 1.00 31.15 H new ATOM 0 HD21 LEU A 10 7.789 -10.393 -3.740 1.00 42.21 H new ATOM 0 HD22 LEU A 10 7.531 -8.638 -3.595 1.00 42.21 H new ATOM 0 HD23 LEU A 10 8.588 -9.279 -4.875 1.00 42.21 H new ATOM 175 N PHE A 11 10.147 -8.682 -6.319 1.00 64.44 N ATOM 176 CA PHE A 11 9.911 -9.715 -7.321 1.00 72.41 C ATOM 177 C PHE A 11 11.196 -10.478 -7.630 1.00 50.44 C ATOM 178 O PHE A 11 12.120 -9.937 -8.238 1.00 2.53 O ATOM 179 CB PHE A 11 9.352 -9.094 -8.603 1.00 33.32 C ATOM 180 CG PHE A 11 7.854 -9.153 -8.693 1.00 54.42 C ATOM 181 CD1 PHE A 11 7.138 -10.091 -7.967 1.00 4.14 C ATOM 182 CD2 PHE A 11 7.160 -8.269 -9.505 1.00 65.43 C ATOM 183 CE1 PHE A 11 5.760 -10.147 -8.047 1.00 73.02 C ATOM 184 CE2 PHE A 11 5.782 -8.320 -9.590 1.00 31.55 C ATOM 185 CZ PHE A 11 5.081 -9.261 -8.861 1.00 33.24 C ATOM 0 H PHE A 11 9.728 -7.778 -6.538 1.00 64.44 H new ATOM 0 HA PHE A 11 9.181 -10.417 -6.917 1.00 72.41 H new ATOM 0 HB2 PHE A 11 9.671 -8.053 -8.662 1.00 33.32 H new ATOM 0 HB3 PHE A 11 9.780 -9.608 -9.463 1.00 33.32 H new ATOM 0 HD1 PHE A 11 7.664 -10.787 -7.330 1.00 4.14 H new ATOM 0 HD2 PHE A 11 7.703 -7.532 -10.078 1.00 65.43 H new ATOM 0 HE1 PHE A 11 5.214 -10.882 -7.474 1.00 73.02 H new ATOM 0 HE2 PHE A 11 5.253 -7.625 -10.226 1.00 31.55 H new ATOM 0 HZ PHE A 11 4.004 -9.304 -8.927 1.00 33.24 H new ATOM 195 N ARG A 12 11.247 -11.736 -7.208 1.00 34.54 N ATOM 196 CA ARG A 12 12.418 -12.573 -7.437 1.00 63.14 C ATOM 197 C ARG A 12 12.872 -12.486 -8.892 1.00 11.23 C ATOM 198 O ARG A 12 13.988 -12.055 -9.181 1.00 4.35 O ATOM 199 CB ARG A 12 12.112 -14.027 -7.074 1.00 24.22 C ATOM 200 CG ARG A 12 12.880 -15.038 -7.910 1.00 35.40 C ATOM 201 CD ARG A 12 14.382 -14.839 -7.786 1.00 11.24 C ATOM 202 NE ARG A 12 15.047 -16.017 -7.236 1.00 70.20 N ATOM 203 CZ ARG A 12 16.320 -16.033 -6.857 1.00 10.20 C ATOM 204 NH1 ARG A 12 17.061 -14.939 -6.967 1.00 23.00 N ATOM 205 NH2 ARG A 12 16.854 -17.144 -6.366 1.00 52.02 N ATOM 0 H ARG A 12 10.490 -12.199 -6.705 1.00 34.54 H new ATOM 0 HA ARG A 12 13.224 -12.209 -6.800 1.00 63.14 H new ATOM 0 HB2 ARG A 12 12.345 -14.187 -6.021 1.00 24.22 H new ATOM 0 HB3 ARG A 12 11.043 -14.206 -7.194 1.00 24.22 H new ATOM 0 HG2 ARG A 12 12.618 -16.047 -7.593 1.00 35.40 H new ATOM 0 HG3 ARG A 12 12.585 -14.946 -8.955 1.00 35.40 H new ATOM 0 HD2 ARG A 12 14.800 -14.612 -8.767 1.00 11.24 H new ATOM 0 HD3 ARG A 12 14.582 -13.979 -7.147 1.00 11.24 H new ATOM 0 HE ARG A 12 14.504 -16.875 -7.137 1.00 70.20 H new ATOM 0 HH11 ARG A 12 16.654 -14.083 -7.343 1.00 23.00 H new ATOM 0 HH12 ARG A 12 18.038 -14.954 -6.675 1.00 23.00 H new ATOM 0 HH21 ARG A 12 16.287 -17.987 -6.279 1.00 52.02 H new ATOM 0 HH22 ARG A 12 17.832 -17.155 -6.075 1.00 52.02 H new ATOM 219 N LYS A 13 11.999 -12.898 -9.804 1.00 73.41 N ATOM 220 CA LYS A 13 12.307 -12.867 -11.229 1.00 5.12 C ATOM 221 C LYS A 13 11.473 -11.808 -11.943 1.00 23.20 C ATOM 222 O LYS A 13 11.945 -10.699 -12.197 1.00 71.14 O ATOM 223 CB LYS A 13 12.055 -14.239 -11.857 1.00 22.42 C ATOM 224 CG LYS A 13 11.952 -14.205 -13.372 1.00 30.42 C ATOM 225 CD LYS A 13 13.045 -13.347 -13.986 1.00 62.31 C ATOM 226 CE LYS A 13 13.458 -13.866 -15.355 1.00 54.22 C ATOM 227 NZ LYS A 13 12.512 -13.432 -16.421 1.00 33.24 N ATOM 0 H LYS A 13 11.071 -13.258 -9.582 1.00 73.41 H new ATOM 0 HA LYS A 13 13.361 -12.611 -11.342 1.00 5.12 H new ATOM 0 HB2 LYS A 13 12.862 -14.914 -11.571 1.00 22.42 H new ATOM 0 HB3 LYS A 13 11.133 -14.653 -11.448 1.00 22.42 H new ATOM 0 HG2 LYS A 13 12.021 -15.219 -13.765 1.00 30.42 H new ATOM 0 HG3 LYS A 13 10.976 -13.816 -13.663 1.00 30.42 H new ATOM 0 HD2 LYS A 13 12.694 -12.319 -14.076 1.00 62.31 H new ATOM 0 HD3 LYS A 13 13.912 -13.332 -13.325 1.00 62.31 H new ATOM 0 HE2 LYS A 13 14.460 -13.509 -15.592 1.00 54.22 H new ATOM 0 HE3 LYS A 13 13.505 -14.955 -15.332 1.00 54.22 H new ATOM 0 HZ1 LYS A 13 12.828 -13.806 -17.339 1.00 33.24 H new ATOM 0 HZ2 LYS A 13 11.560 -13.794 -16.209 1.00 33.24 H new ATOM 0 HZ3 LYS A 13 12.487 -12.393 -16.461 1.00 33.24 H new ATOM 241 N LEU A 14 10.232 -12.156 -12.263 1.00 31.52 N ATOM 242 CA LEU A 14 9.331 -11.235 -12.947 1.00 31.25 C ATOM 243 C LEU A 14 8.063 -11.006 -12.130 1.00 23.25 C ATOM 244 O LEU A 14 7.961 -10.034 -11.381 1.00 12.22 O ATOM 245 CB LEU A 14 8.968 -11.778 -14.330 1.00 45.21 C ATOM 246 CG LEU A 14 7.774 -11.117 -15.019 1.00 12.35 C ATOM 247 CD1 LEU A 14 8.219 -10.389 -16.278 1.00 32.32 C ATOM 248 CD2 LEU A 14 6.708 -12.152 -15.347 1.00 14.42 C ATOM 0 H LEU A 14 9.826 -13.070 -12.060 1.00 31.52 H new ATOM 0 HA LEU A 14 9.845 -10.281 -13.061 1.00 31.25 H new ATOM 0 HB2 LEU A 14 9.838 -11.676 -14.978 1.00 45.21 H new ATOM 0 HB3 LEU A 14 8.763 -12.845 -14.237 1.00 45.21 H new ATOM 0 HG LEU A 14 7.344 -10.386 -14.335 1.00 12.35 H new ATOM 0 HD11 LEU A 14 7.355 -9.925 -16.754 1.00 32.32 H new ATOM 0 HD12 LEU A 14 8.946 -9.620 -16.016 1.00 32.32 H new ATOM 0 HD13 LEU A 14 8.675 -11.100 -16.967 1.00 32.32 H new ATOM 0 HD21 LEU A 14 5.866 -11.664 -15.837 1.00 14.42 H new ATOM 0 HD22 LEU A 14 7.127 -12.907 -16.012 1.00 14.42 H new ATOM 0 HD23 LEU A 14 6.367 -12.627 -14.427 1.00 14.42 H new ATOM 260 N THR A 15 7.099 -11.910 -12.277 1.00 2.25 N ATOM 261 CA THR A 15 5.839 -11.807 -11.552 1.00 72.40 C ATOM 262 C THR A 15 5.494 -13.121 -10.860 1.00 22.20 C ATOM 263 O THR A 15 5.437 -13.191 -9.632 1.00 30.32 O ATOM 264 CB THR A 15 4.682 -11.416 -12.490 1.00 53.42 C ATOM 265 OG1 THR A 15 4.699 -10.003 -12.726 1.00 62.32 O ATOM 266 CG2 THR A 15 3.341 -11.819 -11.894 1.00 45.31 C ATOM 0 H THR A 15 7.167 -12.721 -12.891 1.00 2.25 H new ATOM 0 HA THR A 15 5.969 -11.027 -10.802 1.00 72.40 H new ATOM 0 HB THR A 15 4.815 -11.944 -13.434 1.00 53.42 H new ATOM 0 HG1 THR A 15 3.961 -9.762 -13.325 1.00 62.32 H new ATOM 0 HG21 THR A 15 2.539 -11.532 -12.575 1.00 45.31 H new ATOM 0 HG22 THR A 15 3.320 -12.898 -11.742 1.00 45.31 H new ATOM 0 HG23 THR A 15 3.202 -11.315 -10.937 1.00 45.31 H new ATOM 274 N HIS A 16 5.266 -14.162 -11.655 1.00 53.42 N ATOM 275 CA HIS A 16 4.928 -15.475 -11.118 1.00 52.20 C ATOM 276 C HIS A 16 5.854 -16.548 -11.683 1.00 1.43 C ATOM 277 O HIS A 16 5.638 -17.741 -11.473 1.00 31.25 O ATOM 278 CB HIS A 16 3.473 -15.821 -11.437 1.00 41.14 C ATOM 279 CG HIS A 16 3.053 -15.426 -12.820 1.00 22.42 C ATOM 280 ND1 HIS A 16 3.859 -15.590 -13.927 1.00 3.44 N ATOM 281 CD2 HIS A 16 1.903 -14.875 -13.272 1.00 40.51 C ATOM 282 CE1 HIS A 16 3.224 -15.154 -15.000 1.00 11.44 C ATOM 283 NE2 HIS A 16 2.034 -14.715 -14.630 1.00 2.23 N ATOM 0 H HIS A 16 5.309 -14.121 -12.673 1.00 53.42 H new ATOM 0 HA HIS A 16 5.057 -15.442 -10.036 1.00 52.20 H new ATOM 0 HB2 HIS A 16 3.328 -16.894 -11.315 1.00 41.14 H new ATOM 0 HB3 HIS A 16 2.824 -15.327 -10.714 1.00 41.14 H new ATOM 0 HD2 HIS A 16 1.042 -14.610 -12.676 1.00 40.51 H new ATOM 0 HE1 HIS A 16 3.612 -15.156 -16.008 1.00 11.44 H new ATOM 0 HE2 HIS A 16 1.328 -14.321 -15.252 1.00 2.23 H new ATOM 291 N ARG A 17 6.885 -16.114 -12.401 1.00 21.24 N ATOM 292 CA ARG A 17 7.843 -17.038 -12.997 1.00 53.41 C ATOM 293 C ARG A 17 8.205 -18.152 -12.019 1.00 43.44 C ATOM 294 O ARG A 17 7.692 -19.267 -12.115 1.00 25.51 O ATOM 295 CB ARG A 17 9.106 -16.289 -13.425 1.00 63.24 C ATOM 296 CG ARG A 17 10.115 -17.163 -14.153 1.00 31.34 C ATOM 297 CD ARG A 17 10.110 -16.893 -15.649 1.00 4.50 C ATOM 298 NE ARG A 17 10.267 -18.118 -16.428 1.00 33.25 N ATOM 299 CZ ARG A 17 9.267 -18.951 -16.696 1.00 2.12 C ATOM 300 NH1 ARG A 17 8.046 -18.691 -16.251 1.00 14.30 N ATOM 301 NH2 ARG A 17 9.489 -20.046 -17.411 1.00 74.40 N ATOM 0 H ARG A 17 7.078 -15.129 -12.584 1.00 21.24 H new ATOM 0 HA ARG A 17 7.380 -17.487 -13.876 1.00 53.41 H new ATOM 0 HB2 ARG A 17 8.824 -15.458 -14.072 1.00 63.24 H new ATOM 0 HB3 ARG A 17 9.580 -15.859 -12.543 1.00 63.24 H new ATOM 0 HG2 ARG A 17 11.112 -16.980 -13.753 1.00 31.34 H new ATOM 0 HG3 ARG A 17 9.886 -18.213 -13.971 1.00 31.34 H new ATOM 0 HD2 ARG A 17 9.176 -16.405 -15.926 1.00 4.50 H new ATOM 0 HD3 ARG A 17 10.916 -16.201 -15.895 1.00 4.50 H new ATOM 0 HE ARG A 17 11.194 -18.347 -16.786 1.00 33.25 H new ATOM 0 HH11 ARG A 17 7.872 -17.850 -15.701 1.00 14.30 H new ATOM 0 HH12 ARG A 17 7.280 -19.332 -16.458 1.00 14.30 H new ATOM 0 HH21 ARG A 17 10.428 -20.249 -17.755 1.00 74.40 H new ATOM 0 HH22 ARG A 17 8.721 -20.685 -17.617 1.00 74.40 H new ATOM 315 N LEU A 18 9.092 -17.842 -11.080 1.00 41.31 N ATOM 316 CA LEU A 18 9.524 -18.816 -10.084 1.00 63.45 C ATOM 317 C LEU A 18 9.351 -18.266 -8.673 1.00 1.15 C ATOM 318 O LEU A 18 10.301 -18.225 -7.890 1.00 34.41 O ATOM 319 CB LEU A 18 10.986 -19.200 -10.319 1.00 24.23 C ATOM 320 CG LEU A 18 12.009 -18.074 -10.162 1.00 22.53 C ATOM 321 CD1 LEU A 18 13.293 -18.603 -9.541 1.00 44.35 C ATOM 322 CD2 LEU A 18 12.294 -17.421 -11.506 1.00 54.12 C ATOM 0 H LEU A 18 9.526 -16.924 -10.987 1.00 41.31 H new ATOM 0 HA LEU A 18 8.900 -19.704 -10.186 1.00 63.45 H new ATOM 0 HB2 LEU A 18 11.247 -20.000 -9.626 1.00 24.23 H new ATOM 0 HB3 LEU A 18 11.076 -19.608 -11.326 1.00 24.23 H new ATOM 0 HG LEU A 18 11.591 -17.319 -9.496 1.00 22.53 H new ATOM 0 HD11 LEU A 18 14.009 -17.788 -9.437 1.00 44.35 H new ATOM 0 HD12 LEU A 18 13.076 -19.023 -8.559 1.00 44.35 H new ATOM 0 HD13 LEU A 18 13.715 -19.377 -10.182 1.00 44.35 H new ATOM 0 HD21 LEU A 18 13.024 -16.622 -11.375 1.00 54.12 H new ATOM 0 HD22 LEU A 18 12.691 -18.166 -12.196 1.00 54.12 H new ATOM 0 HD23 LEU A 18 11.371 -17.006 -11.912 1.00 54.12 H new ATOM 334 N PHE A 19 8.132 -17.845 -8.353 1.00 11.14 N ATOM 335 CA PHE A 19 7.833 -17.298 -7.034 1.00 45.12 C ATOM 336 C PHE A 19 7.138 -18.336 -6.159 1.00 74.43 C ATOM 337 O PHE A 19 6.450 -17.993 -5.197 1.00 64.12 O ATOM 338 CB PHE A 19 6.955 -16.052 -7.163 1.00 0.34 C ATOM 339 CG PHE A 19 7.541 -14.995 -8.055 1.00 12.35 C ATOM 340 CD1 PHE A 19 7.538 -15.151 -9.431 1.00 72.41 C ATOM 341 CD2 PHE A 19 8.095 -13.844 -7.516 1.00 60.52 C ATOM 342 CE1 PHE A 19 8.076 -14.180 -10.255 1.00 33.51 C ATOM 343 CE2 PHE A 19 8.634 -12.870 -8.335 1.00 30.02 C ATOM 344 CZ PHE A 19 8.625 -13.039 -9.706 1.00 5.33 C ATOM 0 H PHE A 19 7.335 -17.872 -8.989 1.00 11.14 H new ATOM 0 HA PHE A 19 8.775 -17.023 -6.560 1.00 45.12 H new ATOM 0 HB2 PHE A 19 5.979 -16.344 -7.551 1.00 0.34 H new ATOM 0 HB3 PHE A 19 6.790 -15.629 -6.172 1.00 0.34 H new ATOM 0 HD1 PHE A 19 7.110 -16.042 -9.866 1.00 72.41 H new ATOM 0 HD2 PHE A 19 8.105 -13.707 -6.445 1.00 60.52 H new ATOM 0 HE1 PHE A 19 8.067 -14.314 -11.327 1.00 33.51 H new ATOM 0 HE2 PHE A 19 9.062 -11.977 -7.903 1.00 30.02 H new ATOM 0 HZ PHE A 19 9.047 -12.279 -10.347 1.00 5.33 H new ATOM 354 N ARG A 20 7.321 -19.608 -6.501 1.00 53.41 N ATOM 355 CA ARG A 20 6.710 -20.697 -5.749 1.00 13.33 C ATOM 356 C ARG A 20 7.727 -21.797 -5.462 1.00 20.21 C ATOM 357 O ARG A 20 7.397 -22.820 -4.862 1.00 20.23 O ATOM 358 CB ARG A 20 5.522 -21.274 -6.520 1.00 74.22 C ATOM 359 CG ARG A 20 5.925 -22.097 -7.733 1.00 52.31 C ATOM 360 CD ARG A 20 4.914 -21.959 -8.861 1.00 1.41 C ATOM 361 NE ARG A 20 3.960 -23.064 -8.879 1.00 61.24 N ATOM 362 CZ ARG A 20 2.856 -23.070 -9.619 1.00 24.25 C ATOM 363 NH1 ARG A 20 2.569 -22.035 -10.396 1.00 24.03 N ATOM 364 NH2 ARG A 20 2.037 -24.113 -9.582 1.00 23.54 N ATOM 0 H ARG A 20 7.888 -19.909 -7.294 1.00 53.41 H new ATOM 0 HA ARG A 20 6.357 -20.296 -4.799 1.00 13.33 H new ATOM 0 HB2 ARG A 20 4.932 -21.897 -5.848 1.00 74.22 H new ATOM 0 HB3 ARG A 20 4.878 -20.456 -6.844 1.00 74.22 H new ATOM 0 HG2 ARG A 20 6.907 -21.776 -8.082 1.00 52.31 H new ATOM 0 HG3 ARG A 20 6.014 -23.146 -7.449 1.00 52.31 H new ATOM 0 HD2 ARG A 20 4.376 -21.017 -8.752 1.00 1.41 H new ATOM 0 HD3 ARG A 20 5.439 -21.918 -9.815 1.00 1.41 H new ATOM 0 HE ARG A 20 4.151 -23.876 -8.292 1.00 61.24 H new ATOM 0 HH11 ARG A 20 3.196 -21.231 -10.427 1.00 24.03 H new ATOM 0 HH12 ARG A 20 1.721 -22.042 -10.963 1.00 24.03 H new ATOM 0 HH21 ARG A 20 2.254 -24.911 -8.985 1.00 23.54 H new ATOM 0 HH22 ARG A 20 1.190 -24.117 -10.150 1.00 23.54 H new ATOM 378 N ARG A 21 8.964 -21.580 -5.896 1.00 3.35 N ATOM 379 CA ARG A 21 10.029 -22.553 -5.687 1.00 62.40 C ATOM 380 C ARG A 21 10.432 -22.613 -4.216 1.00 55.53 C ATOM 381 O ARG A 21 10.313 -23.654 -3.572 1.00 11.53 O ATOM 382 CB ARG A 21 11.246 -22.202 -6.546 1.00 35.42 C ATOM 383 CG ARG A 21 10.979 -22.282 -8.040 1.00 43.32 C ATOM 384 CD ARG A 21 12.272 -22.235 -8.840 1.00 1.14 C ATOM 385 NE ARG A 21 13.062 -23.452 -8.674 1.00 61.15 N ATOM 386 CZ ARG A 21 14.241 -23.647 -9.255 1.00 31.53 C ATOM 387 NH1 ARG A 21 14.764 -22.710 -10.033 1.00 73.34 N ATOM 388 NH2 ARG A 21 14.900 -24.782 -9.056 1.00 73.10 N ATOM 0 H ARG A 21 9.253 -20.739 -6.395 1.00 3.35 H new ATOM 0 HA ARG A 21 9.654 -23.533 -5.983 1.00 62.40 H new ATOM 0 HB2 ARG A 21 11.577 -21.193 -6.298 1.00 35.42 H new ATOM 0 HB3 ARG A 21 12.064 -22.877 -6.295 1.00 35.42 H new ATOM 0 HG2 ARG A 21 10.443 -23.204 -8.266 1.00 43.32 H new ATOM 0 HG3 ARG A 21 10.334 -21.456 -8.340 1.00 43.32 H new ATOM 0 HD2 ARG A 21 12.040 -22.094 -9.896 1.00 1.14 H new ATOM 0 HD3 ARG A 21 12.862 -21.374 -8.526 1.00 1.14 H new ATOM 0 HE ARG A 21 12.689 -24.192 -8.080 1.00 61.15 H new ATOM 0 HH11 ARG A 21 14.261 -21.836 -10.187 1.00 73.34 H new ATOM 0 HH12 ARG A 21 15.669 -22.863 -10.477 1.00 73.34 H new ATOM 0 HH21 ARG A 21 14.501 -25.505 -8.457 1.00 73.10 H new ATOM 0 HH22 ARG A 21 15.805 -24.931 -9.502 1.00 73.10 H new ATOM 402 N ASN A 22 10.908 -21.488 -3.693 1.00 2.31 N ATOM 403 CA ASN A 22 11.329 -21.412 -2.299 1.00 3.24 C ATOM 404 C ASN A 22 10.409 -20.492 -1.502 1.00 21.02 C ATOM 405 O ASN A 22 10.092 -20.765 -0.344 1.00 4.43 O ATOM 406 CB ASN A 22 12.773 -20.912 -2.206 1.00 75.35 C ATOM 407 CG ASN A 22 13.775 -21.951 -2.672 1.00 33.01 C ATOM 408 OD1 ASN A 22 13.755 -22.374 -3.828 1.00 23.22 O ATOM 409 ND2 ASN A 22 14.657 -22.367 -1.771 1.00 31.12 N ATOM 0 H ASN A 22 11.012 -20.617 -4.213 1.00 2.31 H new ATOM 0 HA ASN A 22 11.270 -22.414 -1.873 1.00 3.24 H new ATOM 0 HB2 ASN A 22 12.882 -20.010 -2.808 1.00 75.35 H new ATOM 0 HB3 ASN A 22 12.993 -20.635 -1.175 1.00 75.35 H new ATOM 0 HD21 ASN A 22 15.356 -23.065 -2.026 1.00 31.12 H new ATOM 0 HD22 ASN A 22 14.636 -21.988 -0.824 1.00 31.12 H new ATOM 416 N PHE A 23 9.983 -19.402 -2.130 1.00 53.44 N ATOM 417 CA PHE A 23 9.099 -18.441 -1.481 1.00 0.25 C ATOM 418 C PHE A 23 7.648 -18.674 -1.889 1.00 55.24 C ATOM 419 O PHE A 23 7.202 -18.203 -2.935 1.00 43.20 O ATOM 420 CB PHE A 23 9.517 -17.012 -1.833 1.00 51.23 C ATOM 421 CG PHE A 23 10.518 -16.938 -2.951 1.00 33.52 C ATOM 422 CD1 PHE A 23 11.830 -17.336 -2.751 1.00 12.13 C ATOM 423 CD2 PHE A 23 10.146 -16.471 -4.201 1.00 64.54 C ATOM 424 CE1 PHE A 23 12.753 -17.270 -3.777 1.00 63.11 C ATOM 425 CE2 PHE A 23 11.065 -16.404 -5.232 1.00 2.24 C ATOM 426 CZ PHE A 23 12.371 -16.802 -5.019 1.00 35.41 C ATOM 0 H PHE A 23 10.236 -19.162 -3.089 1.00 53.44 H new ATOM 0 HA PHE A 23 9.181 -18.581 -0.403 1.00 0.25 H new ATOM 0 HB2 PHE A 23 8.631 -16.441 -2.111 1.00 51.23 H new ATOM 0 HB3 PHE A 23 9.938 -16.536 -0.947 1.00 51.23 H new ATOM 0 HD1 PHE A 23 12.135 -17.702 -1.782 1.00 12.13 H new ATOM 0 HD2 PHE A 23 9.127 -16.156 -4.372 1.00 64.54 H new ATOM 0 HE1 PHE A 23 13.772 -17.584 -3.608 1.00 63.11 H new ATOM 0 HE2 PHE A 23 10.762 -16.041 -6.203 1.00 2.24 H new ATOM 0 HZ PHE A 23 13.091 -16.747 -5.822 1.00 35.41 H new ATOM 436 N GLY A 24 6.914 -19.405 -1.056 1.00 21.52 N ATOM 437 CA GLY A 24 5.521 -19.690 -1.347 1.00 42.43 C ATOM 438 C GLY A 24 4.887 -18.634 -2.231 1.00 13.34 C ATOM 439 O GLY A 24 4.876 -18.763 -3.455 1.00 32.30 O ATOM 0 H GLY A 24 7.260 -19.805 -0.184 1.00 21.52 H new ATOM 0 HA2 GLY A 24 5.446 -20.661 -1.836 1.00 42.43 H new ATOM 0 HA3 GLY A 24 4.964 -19.759 -0.412 1.00 42.43 H new ATOM 443 N TYR A 25 4.355 -17.587 -1.610 1.00 4.45 N ATOM 444 CA TYR A 25 3.712 -16.506 -2.347 1.00 40.12 C ATOM 445 C TYR A 25 4.079 -15.148 -1.756 1.00 23.44 C ATOM 446 O TYR A 25 3.207 -14.362 -1.386 1.00 10.41 O ATOM 447 CB TYR A 25 2.193 -16.686 -2.335 1.00 41.25 C ATOM 448 CG TYR A 25 1.491 -15.977 -3.471 1.00 74.25 C ATOM 449 CD1 TYR A 25 2.106 -15.826 -4.708 1.00 41.30 C ATOM 450 CD2 TYR A 25 0.212 -15.458 -3.308 1.00 62.33 C ATOM 451 CE1 TYR A 25 1.469 -15.178 -5.749 1.00 35.43 C ATOM 452 CE2 TYR A 25 -0.433 -14.811 -4.344 1.00 15.13 C ATOM 453 CZ TYR A 25 0.199 -14.673 -5.562 1.00 32.32 C ATOM 454 OH TYR A 25 -0.441 -14.028 -6.595 1.00 45.34 O ATOM 0 H TYR A 25 4.356 -17.464 -0.597 1.00 4.45 H new ATOM 0 HA TYR A 25 4.068 -16.541 -3.377 1.00 40.12 H new ATOM 0 HB2 TYR A 25 1.961 -17.750 -2.383 1.00 41.25 H new ATOM 0 HB3 TYR A 25 1.799 -16.316 -1.388 1.00 41.25 H new ATOM 0 HD1 TYR A 25 3.099 -16.222 -4.858 1.00 41.30 H new ATOM 0 HD2 TYR A 25 -0.286 -15.562 -2.355 1.00 62.33 H new ATOM 0 HE1 TYR A 25 1.962 -15.068 -6.703 1.00 35.43 H new ATOM 0 HE2 TYR A 25 -1.428 -14.415 -4.201 1.00 15.13 H new ATOM 0 HH TYR A 25 -1.328 -13.734 -6.298 1.00 45.34 H new ATOM 464 N THR A 26 5.378 -14.880 -1.669 1.00 44.43 N ATOM 465 CA THR A 26 5.863 -13.619 -1.123 1.00 4.42 C ATOM 466 C THR A 26 5.126 -12.434 -1.736 1.00 12.20 C ATOM 467 O THR A 26 5.009 -11.375 -1.118 1.00 12.21 O ATOM 468 CB THR A 26 7.375 -13.447 -1.362 1.00 23.11 C ATOM 469 OG1 THR A 26 7.884 -12.388 -0.544 1.00 13.25 O ATOM 470 CG2 THR A 26 7.661 -13.146 -2.825 1.00 50.14 C ATOM 0 H THR A 26 6.113 -15.520 -1.970 1.00 44.43 H new ATOM 0 HA THR A 26 5.673 -13.646 -0.050 1.00 4.42 H new ATOM 0 HB THR A 26 7.870 -14.381 -1.096 1.00 23.11 H new ATOM 0 HG1 THR A 26 8.855 -12.485 -0.449 1.00 13.25 H new ATOM 0 HG21 THR A 26 8.735 -13.029 -2.969 1.00 50.14 H new ATOM 0 HG22 THR A 26 7.300 -13.968 -3.443 1.00 50.14 H new ATOM 0 HG23 THR A 26 7.154 -12.225 -3.113 1.00 50.14 H new ATOM 478 N LEU A 27 4.629 -12.618 -2.954 1.00 61.41 N ATOM 479 CA LEU A 27 3.901 -11.564 -3.651 1.00 41.14 C ATOM 480 C LEU A 27 2.806 -10.981 -2.765 1.00 14.42 C ATOM 481 O LEU A 27 2.471 -9.800 -2.870 1.00 20.52 O ATOM 482 CB LEU A 27 3.291 -12.107 -4.945 1.00 21.54 C ATOM 483 CG LEU A 27 4.167 -13.071 -5.747 1.00 13.23 C ATOM 484 CD1 LEU A 27 3.640 -13.216 -7.166 1.00 14.51 C ATOM 485 CD2 LEU A 27 5.612 -12.594 -5.759 1.00 13.24 C ATOM 0 H LEU A 27 4.717 -13.488 -3.480 1.00 61.41 H new ATOM 0 HA LEU A 27 4.607 -10.770 -3.895 1.00 41.14 H new ATOM 0 HB2 LEU A 27 2.358 -12.615 -4.699 1.00 21.54 H new ATOM 0 HB3 LEU A 27 3.035 -11.263 -5.585 1.00 21.54 H new ATOM 0 HG LEU A 27 4.132 -14.049 -5.267 1.00 13.23 H new ATOM 0 HD11 LEU A 27 4.276 -13.905 -7.722 1.00 14.51 H new ATOM 0 HD12 LEU A 27 2.622 -13.604 -7.138 1.00 14.51 H new ATOM 0 HD13 LEU A 27 3.644 -12.243 -7.657 1.00 14.51 H new ATOM 0 HD21 LEU A 27 6.221 -13.292 -6.334 1.00 13.24 H new ATOM 0 HD22 LEU A 27 5.665 -11.605 -6.215 1.00 13.24 H new ATOM 0 HD23 LEU A 27 5.987 -12.543 -4.737 1.00 13.24 H new ATOM 497 N ARG A 28 2.252 -11.815 -1.891 1.00 3.24 N ATOM 498 CA ARG A 28 1.195 -11.382 -0.985 1.00 3.53 C ATOM 499 C ARG A 28 1.782 -10.833 0.313 1.00 61.23 C ATOM 500 O ARG A 28 1.466 -9.717 0.726 1.00 75.53 O ATOM 501 CB ARG A 28 0.249 -12.544 -0.678 1.00 1.21 C ATOM 502 CG ARG A 28 -1.213 -12.136 -0.605 1.00 52.22 C ATOM 503 CD ARG A 28 -2.059 -12.915 -1.600 1.00 32.54 C ATOM 504 NE ARG A 28 -3.386 -13.220 -1.070 1.00 4.14 N ATOM 505 CZ ARG A 28 -4.316 -12.299 -0.843 1.00 43.14 C ATOM 506 NH1 ARG A 28 -4.066 -11.022 -1.100 1.00 62.42 N ATOM 507 NH2 ARG A 28 -5.499 -12.654 -0.360 1.00 32.32 N ATOM 0 H ARG A 28 2.518 -12.795 -1.791 1.00 3.24 H new ATOM 0 HA ARG A 28 0.634 -10.586 -1.475 1.00 3.53 H new ATOM 0 HB2 ARG A 28 0.366 -13.309 -1.445 1.00 1.21 H new ATOM 0 HB3 ARG A 28 0.539 -12.997 0.270 1.00 1.21 H new ATOM 0 HG2 ARG A 28 -1.589 -12.304 0.404 1.00 52.22 H new ATOM 0 HG3 ARG A 28 -1.304 -11.068 -0.805 1.00 52.22 H new ATOM 0 HD2 ARG A 28 -2.160 -12.339 -2.520 1.00 32.54 H new ATOM 0 HD3 ARG A 28 -1.550 -13.843 -1.860 1.00 32.54 H new ATOM 0 HE ARG A 28 -3.611 -14.193 -0.863 1.00 4.14 H new ATOM 0 HH11 ARG A 28 -3.158 -10.745 -1.473 1.00 62.42 H new ATOM 0 HH12 ARG A 28 -4.782 -10.317 -0.925 1.00 62.42 H new ATOM 0 HH21 ARG A 28 -5.696 -13.635 -0.162 1.00 32.32 H new ATOM 0 HH22 ARG A 28 -6.212 -11.946 -0.186 1.00 32.32 H new