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+ 168:sc= 0 (180deg=-0.262) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-6!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.0802 K(o=-0.08,f=-1.4) USER MOD Single : A 22 ASN : amide:sc= -0.074 X(o=-0.074,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.535 -0.691 0.054 1.00 41.43 N ATOM 2 CA LYS A 1 1.399 -0.530 -1.110 1.00 2.53 C ATOM 3 C LYS A 1 2.460 -1.625 -1.155 1.00 51.24 C ATOM 4 O LYS A 1 3.626 -1.361 -1.449 1.00 41.12 O ATOM 5 CB LYS A 1 2.071 0.845 -1.085 1.00 41.22 C ATOM 6 CG LYS A 1 2.631 1.225 0.275 1.00 73.40 C ATOM 7 CD LYS A 1 3.759 2.234 0.152 1.00 43.53 C ATOM 8 CE LYS A 1 4.537 2.363 1.452 1.00 22.54 C ATOM 9 NZ LYS A 1 4.048 3.499 2.281 1.00 24.15 N ATOM 0 H1 LYS A 1 -0.042 0.165 0.179 1.00 41.43 H new ATOM 0 H2 LYS A 1 -0.088 -1.511 -0.087 1.00 41.43 H new ATOM 0 H3 LYS A 1 1.119 -0.842 0.901 1.00 41.43 H new ATOM 0 HA LYS A 1 0.781 -0.610 -2.004 1.00 2.53 H new ATOM 0 HB2 LYS A 1 2.878 0.859 -1.817 1.00 41.22 H new ATOM 0 HB3 LYS A 1 1.347 1.599 -1.394 1.00 41.22 H new ATOM 0 HG2 LYS A 1 1.836 1.641 0.893 1.00 73.40 H new ATOM 0 HG3 LYS A 1 2.995 0.331 0.782 1.00 73.40 H new ATOM 0 HD2 LYS A 1 4.434 1.931 -0.648 1.00 43.53 H new ATOM 0 HD3 LYS A 1 3.351 3.205 -0.127 1.00 43.53 H new ATOM 0 HE2 LYS A 1 4.452 1.436 2.020 1.00 22.54 H new ATOM 0 HE3 LYS A 1 5.595 2.505 1.230 1.00 22.54 H new ATOM 0 HZ1 LYS A 1 4.604 3.553 3.158 1.00 24.15 H new ATOM 0 HZ2 LYS A 1 4.153 4.387 1.750 1.00 24.15 H new ATOM 0 HZ3 LYS A 1 3.045 3.352 2.515 1.00 24.15 H new ATOM 23 N TYR A 2 2.048 -2.854 -0.864 1.00 53.55 N ATOM 24 CA TYR A 2 2.963 -3.988 -0.872 1.00 20.54 C ATOM 25 C TYR A 2 2.549 -5.016 -1.921 1.00 11.22 C ATOM 26 O TYR A 2 3.373 -5.790 -2.406 1.00 3.04 O ATOM 27 CB TYR A 2 3.007 -4.643 0.510 1.00 63.50 C ATOM 28 CG TYR A 2 4.222 -5.517 0.727 1.00 31.50 C ATOM 29 CD1 TYR A 2 4.337 -6.750 0.095 1.00 1.31 C ATOM 30 CD2 TYR A 2 5.254 -5.112 1.565 1.00 54.05 C ATOM 31 CE1 TYR A 2 5.445 -7.552 0.291 1.00 75.01 C ATOM 32 CE2 TYR A 2 6.365 -5.907 1.765 1.00 23.00 C ATOM 33 CZ TYR A 2 6.456 -7.126 1.126 1.00 21.13 C ATOM 34 OH TYR A 2 7.561 -7.922 1.325 1.00 42.35 O ATOM 0 H TYR A 2 1.086 -3.090 -0.620 1.00 53.55 H new ATOM 0 HA TYR A 2 3.957 -3.619 -1.125 1.00 20.54 H new ATOM 0 HB2 TYR A 2 2.989 -3.864 1.273 1.00 63.50 H new ATOM 0 HB3 TYR A 2 2.108 -5.244 0.647 1.00 63.50 H new ATOM 0 HD1 TYR A 2 3.547 -7.087 -0.560 1.00 1.31 H new ATOM 0 HD2 TYR A 2 5.186 -4.159 2.068 1.00 54.05 H new ATOM 0 HE1 TYR A 2 5.519 -8.507 -0.207 1.00 75.01 H new ATOM 0 HE2 TYR A 2 7.159 -5.576 2.418 1.00 23.00 H new ATOM 0 HH TYR A 2 8.180 -7.475 1.940 1.00 42.35 H new ATOM 44 N GLU A 3 1.265 -5.015 -2.266 1.00 42.33 N ATOM 45 CA GLU A 3 0.741 -5.946 -3.258 1.00 31.52 C ATOM 46 C GLU A 3 1.698 -6.079 -4.439 1.00 72.30 C ATOM 47 O GLU A 3 2.462 -7.041 -4.527 1.00 3.32 O ATOM 48 CB GLU A 3 -0.632 -5.484 -3.749 1.00 52.43 C ATOM 49 CG GLU A 3 -1.786 -5.998 -2.905 1.00 11.11 C ATOM 50 CD GLU A 3 -2.530 -4.884 -2.194 1.00 31.44 C ATOM 51 OE1 GLU A 3 -1.882 -4.122 -1.447 1.00 11.54 O ATOM 52 OE2 GLU A 3 -3.759 -4.776 -2.383 1.00 55.14 O ATOM 0 H GLU A 3 0.569 -4.380 -1.874 1.00 42.33 H new ATOM 0 HA GLU A 3 0.639 -6.922 -2.784 1.00 31.52 H new ATOM 0 HB2 GLU A 3 -0.657 -4.394 -3.758 1.00 52.43 H new ATOM 0 HB3 GLU A 3 -0.770 -5.815 -4.778 1.00 52.43 H new ATOM 0 HG2 GLU A 3 -2.481 -6.546 -3.541 1.00 11.11 H new ATOM 0 HG3 GLU A 3 -1.405 -6.704 -2.167 1.00 11.11 H new ATOM 59 N ILE A 4 1.649 -5.108 -5.345 1.00 33.33 N ATOM 60 CA ILE A 4 2.511 -5.116 -6.520 1.00 32.30 C ATOM 61 C ILE A 4 3.159 -3.753 -6.736 1.00 12.14 C ATOM 62 O ILE A 4 4.277 -3.657 -7.242 1.00 24.12 O ATOM 63 CB ILE A 4 1.730 -5.507 -7.788 1.00 72.34 C ATOM 64 CG1 ILE A 4 2.692 -5.742 -8.954 1.00 64.52 C ATOM 65 CG2 ILE A 4 0.717 -4.428 -8.140 1.00 73.24 C ATOM 66 CD1 ILE A 4 2.017 -5.732 -10.307 1.00 74.35 C ATOM 0 H ILE A 4 1.021 -4.306 -5.288 1.00 33.33 H new ATOM 0 HA ILE A 4 3.287 -5.859 -6.337 1.00 32.30 H new ATOM 0 HB ILE A 4 1.191 -6.434 -7.593 1.00 72.34 H new ATOM 0 HG12 ILE A 4 3.465 -4.973 -8.937 1.00 64.52 H new ATOM 0 HG13 ILE A 4 3.192 -6.700 -8.814 1.00 64.52 H new ATOM 0 HG21 ILE A 4 0.173 -4.719 -9.039 1.00 73.24 H new ATOM 0 HG22 ILE A 4 0.015 -4.305 -7.315 1.00 73.24 H new ATOM 0 HG23 ILE A 4 1.236 -3.486 -8.319 1.00 73.24 H new ATOM 0 HD11 ILE A 4 2.760 -5.905 -11.086 1.00 74.35 H new ATOM 0 HD12 ILE A 4 1.263 -6.519 -10.344 1.00 74.35 H new ATOM 0 HD13 ILE A 4 1.540 -4.765 -10.469 1.00 74.35 H new ATOM 78 N THR A 5 2.449 -2.698 -6.346 1.00 62.13 N ATOM 79 CA THR A 5 2.955 -1.339 -6.496 1.00 33.41 C ATOM 80 C THR A 5 4.427 -1.255 -6.111 1.00 64.22 C ATOM 81 O THR A 5 5.192 -0.491 -6.701 1.00 71.14 O ATOM 82 CB THR A 5 2.153 -0.344 -5.636 1.00 4.11 C ATOM 83 OG1 THR A 5 2.469 0.999 -6.019 1.00 41.20 O ATOM 84 CG2 THR A 5 2.456 -0.540 -4.158 1.00 42.41 C ATOM 0 H THR A 5 1.522 -2.759 -5.924 1.00 62.13 H new ATOM 0 HA THR A 5 2.842 -1.073 -7.547 1.00 33.41 H new ATOM 0 HB THR A 5 1.091 -0.528 -5.800 1.00 4.11 H new ATOM 0 HG1 THR A 5 1.954 1.626 -5.469 1.00 41.20 H new ATOM 0 HG21 THR A 5 1.878 0.174 -3.570 1.00 42.41 H new ATOM 0 HG22 THR A 5 2.188 -1.554 -3.863 1.00 42.41 H new ATOM 0 HG23 THR A 5 3.519 -0.380 -3.980 1.00 42.41 H new ATOM 92 N THR A 6 4.821 -2.046 -5.117 1.00 51.15 N ATOM 93 CA THR A 6 6.202 -2.060 -4.654 1.00 24.35 C ATOM 94 C THR A 6 6.816 -3.448 -4.798 1.00 24.12 C ATOM 95 O THR A 6 8.036 -3.591 -4.890 1.00 40.31 O ATOM 96 CB THR A 6 6.306 -1.616 -3.182 1.00 74.12 C ATOM 97 OG1 THR A 6 7.555 -0.953 -2.957 1.00 74.11 O ATOM 98 CG2 THR A 6 6.183 -2.810 -2.247 1.00 3.52 C ATOM 0 H THR A 6 4.202 -2.685 -4.618 1.00 51.15 H new ATOM 0 HA THR A 6 6.752 -1.355 -5.278 1.00 24.35 H new ATOM 0 HB THR A 6 5.488 -0.927 -2.975 1.00 74.12 H new ATOM 0 HG1 THR A 6 7.612 -0.673 -2.020 1.00 74.11 H new ATOM 0 HG21 THR A 6 6.259 -2.472 -1.213 1.00 3.52 H new ATOM 0 HG22 THR A 6 5.219 -3.294 -2.400 1.00 3.52 H new ATOM 0 HG23 THR A 6 6.983 -3.520 -2.457 1.00 3.52 H new ATOM 106 N ILE A 7 5.965 -4.468 -4.817 1.00 53.41 N ATOM 107 CA ILE A 7 6.425 -5.844 -4.952 1.00 74.22 C ATOM 108 C ILE A 7 7.370 -5.994 -6.139 1.00 42.12 C ATOM 109 O ILE A 7 8.385 -6.687 -6.055 1.00 54.01 O ATOM 110 CB ILE A 7 5.244 -6.818 -5.125 1.00 10.12 C ATOM 111 CG1 ILE A 7 5.411 -8.026 -4.201 1.00 4.24 C ATOM 112 CG2 ILE A 7 5.134 -7.265 -6.575 1.00 14.22 C ATOM 113 CD1 ILE A 7 5.541 -7.656 -2.740 1.00 11.53 C ATOM 0 H ILE A 7 4.953 -4.367 -4.741 1.00 53.41 H new ATOM 0 HA ILE A 7 6.957 -6.090 -4.033 1.00 74.22 H new ATOM 0 HB ILE A 7 4.324 -6.301 -4.854 1.00 10.12 H new ATOM 0 HG12 ILE A 7 4.555 -8.689 -4.325 1.00 4.24 H new ATOM 0 HG13 ILE A 7 6.295 -8.587 -4.505 1.00 4.24 H new ATOM 0 HG21 ILE A 7 4.295 -7.953 -6.681 1.00 14.22 H new ATOM 0 HG22 ILE A 7 4.973 -6.396 -7.213 1.00 14.22 H new ATOM 0 HG23 ILE A 7 6.055 -7.767 -6.872 1.00 14.22 H new ATOM 0 HD11 ILE A 7 5.656 -8.561 -2.144 1.00 11.53 H new ATOM 0 HD12 ILE A 7 6.414 -7.018 -2.603 1.00 11.53 H new ATOM 0 HD13 ILE A 7 4.647 -7.122 -2.419 1.00 11.53 H new ATOM 125 N HIS A 8 7.032 -5.338 -7.245 1.00 11.23 N ATOM 126 CA HIS A 8 7.852 -5.396 -8.449 1.00 42.33 C ATOM 127 C HIS A 8 9.310 -5.078 -8.130 1.00 31.23 C ATOM 128 O HIS A 8 10.219 -5.522 -8.829 1.00 64.01 O ATOM 129 CB HIS A 8 7.324 -4.418 -9.499 1.00 75.23 C ATOM 130 CG HIS A 8 7.548 -2.980 -9.146 1.00 23.21 C ATOM 131 ND1 HIS A 8 7.547 -2.515 -7.848 1.00 21.22 N ATOM 132 CD2 HIS A 8 7.784 -1.902 -9.930 1.00 30.21 C ATOM 133 CE1 HIS A 8 7.771 -1.213 -7.849 1.00 34.24 C ATOM 134 NE2 HIS A 8 7.918 -0.817 -9.100 1.00 3.42 N ATOM 0 H HIS A 8 6.196 -4.760 -7.332 1.00 11.23 H new ATOM 0 HA HIS A 8 7.798 -6.409 -8.846 1.00 42.33 H new ATOM 0 HB2 HIS A 8 7.806 -4.628 -10.454 1.00 75.23 H new ATOM 0 HB3 HIS A 8 6.256 -4.587 -9.637 1.00 75.23 H new ATOM 0 HD2 HIS A 8 7.854 -1.897 -11.008 1.00 30.21 H new ATOM 0 HE1 HIS A 8 7.825 -0.580 -6.975 1.00 34.24 H new ATOM 0 HE2 HIS A 8 8.101 0.140 -9.401 1.00 3.42 H new ATOM 142 N ASN A 9 9.524 -4.306 -7.069 1.00 35.40 N ATOM 143 CA ASN A 9 10.871 -3.928 -6.658 1.00 33.33 C ATOM 144 C ASN A 9 11.562 -5.080 -5.934 1.00 12.23 C ATOM 145 O ASN A 9 12.775 -5.259 -6.045 1.00 4.41 O ATOM 146 CB ASN A 9 10.823 -2.697 -5.751 1.00 51.53 C ATOM 147 CG ASN A 9 12.060 -1.830 -5.888 1.00 20.14 C ATOM 148 OD1 ASN A 9 13.063 -2.049 -5.208 1.00 70.52 O ATOM 149 ND2 ASN A 9 11.994 -0.839 -6.769 1.00 11.01 N ATOM 0 H ASN A 9 8.782 -3.930 -6.479 1.00 35.40 H new ATOM 0 HA ASN A 9 11.444 -3.689 -7.554 1.00 33.33 H new ATOM 0 HB2 ASN A 9 9.940 -2.106 -5.992 1.00 51.53 H new ATOM 0 HB3 ASN A 9 10.720 -3.017 -4.714 1.00 51.53 H new ATOM 0 HD21 ASN A 9 12.795 -0.222 -6.904 1.00 11.01 H new ATOM 0 HD22 ASN A 9 11.142 -0.694 -7.311 1.00 11.01 H new ATOM 156 N LEU A 10 10.781 -5.858 -5.193 1.00 24.45 N ATOM 157 CA LEU A 10 11.317 -6.994 -4.450 1.00 64.11 C ATOM 158 C LEU A 10 11.344 -8.248 -5.318 1.00 24.21 C ATOM 159 O LEU A 10 12.110 -9.177 -5.061 1.00 22.31 O ATOM 160 CB LEU A 10 10.482 -7.247 -3.194 1.00 22.32 C ATOM 161 CG LEU A 10 10.288 -8.712 -2.801 1.00 30.21 C ATOM 162 CD1 LEU A 10 10.103 -8.841 -1.297 1.00 21.51 C ATOM 163 CD2 LEU A 10 9.099 -9.309 -3.539 1.00 61.45 C ATOM 0 H LEU A 10 9.775 -5.724 -5.090 1.00 24.45 H new ATOM 0 HA LEU A 10 12.339 -6.755 -4.157 1.00 64.11 H new ATOM 0 HB2 LEU A 10 10.951 -6.727 -2.359 1.00 22.32 H new ATOM 0 HB3 LEU A 10 9.500 -6.797 -3.338 1.00 22.32 H new ATOM 0 HG LEU A 10 11.183 -9.266 -3.085 1.00 30.21 H new ATOM 0 HD11 LEU A 10 9.966 -9.890 -1.036 1.00 21.51 H new ATOM 0 HD12 LEU A 10 10.984 -8.452 -0.787 1.00 21.51 H new ATOM 0 HD13 LEU A 10 9.225 -8.273 -0.988 1.00 21.51 H new ATOM 0 HD21 LEU A 10 8.976 -10.352 -3.247 1.00 61.45 H new ATOM 0 HD22 LEU A 10 8.197 -8.752 -3.286 1.00 61.45 H new ATOM 0 HD23 LEU A 10 9.271 -9.251 -4.614 1.00 61.45 H new ATOM 175 N PHE A 11 10.505 -8.267 -6.348 1.00 12.12 N ATOM 176 CA PHE A 11 10.433 -9.406 -7.255 1.00 61.41 C ATOM 177 C PHE A 11 11.830 -9.905 -7.614 1.00 0.41 C ATOM 178 O PHE A 11 12.644 -9.161 -8.161 1.00 63.03 O ATOM 179 CB PHE A 11 9.673 -9.025 -8.527 1.00 72.51 C ATOM 180 CG PHE A 11 8.194 -9.273 -8.439 1.00 21.35 C ATOM 181 CD1 PHE A 11 7.656 -9.956 -7.359 1.00 50.34 C ATOM 182 CD2 PHE A 11 7.342 -8.824 -9.435 1.00 22.22 C ATOM 183 CE1 PHE A 11 6.296 -10.185 -7.275 1.00 35.14 C ATOM 184 CE2 PHE A 11 5.981 -9.050 -9.355 1.00 60.32 C ATOM 185 CZ PHE A 11 5.457 -9.733 -8.274 1.00 42.45 C ATOM 0 H PHE A 11 9.865 -7.506 -6.575 1.00 12.12 H new ATOM 0 HA PHE A 11 9.899 -10.209 -6.748 1.00 61.41 H new ATOM 0 HB2 PHE A 11 9.844 -7.970 -8.741 1.00 72.51 H new ATOM 0 HB3 PHE A 11 10.079 -9.590 -9.366 1.00 72.51 H new ATOM 0 HD1 PHE A 11 8.307 -10.313 -6.575 1.00 50.34 H new ATOM 0 HD2 PHE A 11 7.746 -8.291 -10.283 1.00 22.22 H new ATOM 0 HE1 PHE A 11 5.889 -10.718 -6.428 1.00 35.14 H new ATOM 0 HE2 PHE A 11 5.327 -8.693 -10.137 1.00 60.32 H new ATOM 0 HZ PHE A 11 4.394 -9.913 -8.211 1.00 42.45 H new ATOM 195 N ARG A 12 12.100 -11.168 -7.301 1.00 13.22 N ATOM 196 CA ARG A 12 13.398 -11.766 -7.588 1.00 50.41 C ATOM 197 C ARG A 12 13.564 -12.012 -9.085 1.00 10.32 C ATOM 198 O ARG A 12 14.515 -11.532 -9.703 1.00 13.35 O ATOM 199 CB ARG A 12 13.558 -13.081 -6.823 1.00 40.13 C ATOM 200 CG ARG A 12 14.141 -14.206 -7.663 1.00 34.35 C ATOM 201 CD ARG A 12 14.573 -15.380 -6.797 1.00 40.24 C ATOM 202 NE ARG A 12 15.986 -15.701 -6.977 1.00 44.22 N ATOM 203 CZ ARG A 12 16.968 -15.087 -6.326 1.00 10.10 C ATOM 204 NH1 ARG A 12 16.691 -14.125 -5.456 1.00 62.05 N ATOM 205 NH2 ARG A 12 18.230 -15.435 -6.544 1.00 33.33 N ATOM 0 H ARG A 12 11.437 -11.797 -6.848 1.00 13.22 H new ATOM 0 HA ARG A 12 14.171 -11.069 -7.264 1.00 50.41 H new ATOM 0 HB2 ARG A 12 14.201 -12.913 -5.959 1.00 40.13 H new ATOM 0 HB3 ARG A 12 12.585 -13.390 -6.441 1.00 40.13 H new ATOM 0 HG2 ARG A 12 13.400 -14.541 -8.389 1.00 34.35 H new ATOM 0 HG3 ARG A 12 14.996 -13.835 -8.228 1.00 34.35 H new ATOM 0 HD2 ARG A 12 14.385 -15.146 -5.749 1.00 40.24 H new ATOM 0 HD3 ARG A 12 13.969 -16.253 -7.042 1.00 40.24 H new ATOM 0 HE ARG A 12 16.233 -16.437 -7.639 1.00 44.22 H new ATOM 0 HH11 ARG A 12 15.722 -13.855 -5.285 1.00 62.05 H new ATOM 0 HH12 ARG A 12 17.447 -13.655 -4.957 1.00 62.05 H new ATOM 0 HH21 ARG A 12 18.447 -16.175 -7.212 1.00 33.33 H new ATOM 0 HH22 ARG A 12 18.983 -14.963 -6.044 1.00 33.33 H new ATOM 219 N LYS A 13 12.633 -12.763 -9.662 1.00 71.44 N ATOM 220 CA LYS A 13 12.674 -13.074 -11.087 1.00 2.45 C ATOM 221 C LYS A 13 11.901 -12.034 -11.892 1.00 63.43 C ATOM 222 O LYS A 13 12.428 -10.970 -12.220 1.00 22.22 O ATOM 223 CB LYS A 13 12.096 -14.467 -11.343 1.00 15.11 C ATOM 224 CG LYS A 13 12.066 -14.853 -12.812 1.00 4.43 C ATOM 225 CD LYS A 13 13.332 -14.414 -13.529 1.00 25.45 C ATOM 226 CE LYS A 13 14.575 -14.996 -12.871 1.00 52.30 C ATOM 227 NZ LYS A 13 15.462 -15.669 -13.859 1.00 60.05 N ATOM 0 H LYS A 13 11.840 -13.168 -9.165 1.00 71.44 H new ATOM 0 HA LYS A 13 13.715 -13.056 -11.408 1.00 2.45 H new ATOM 0 HB2 LYS A 13 12.685 -15.202 -10.795 1.00 15.11 H new ATOM 0 HB3 LYS A 13 11.083 -14.510 -10.944 1.00 15.11 H new ATOM 0 HG2 LYS A 13 11.951 -15.933 -12.903 1.00 4.43 H new ATOM 0 HG3 LYS A 13 11.199 -14.398 -13.291 1.00 4.43 H new ATOM 0 HD2 LYS A 13 13.289 -14.729 -14.571 1.00 25.45 H new ATOM 0 HD3 LYS A 13 13.394 -13.326 -13.528 1.00 25.45 H new ATOM 0 HE2 LYS A 13 15.127 -14.201 -12.370 1.00 52.30 H new ATOM 0 HE3 LYS A 13 14.279 -15.711 -12.103 1.00 52.30 H new ATOM 0 HZ1 LYS A 13 16.297 -16.052 -13.372 1.00 60.05 H new ATOM 0 HZ2 LYS A 13 14.944 -16.444 -14.319 1.00 60.05 H new ATOM 0 HZ3 LYS A 13 15.766 -14.981 -14.578 1.00 60.05 H new ATOM 241 N LEU A 14 10.650 -12.348 -12.208 1.00 33.41 N ATOM 242 CA LEU A 14 9.803 -11.441 -12.974 1.00 42.44 C ATOM 243 C LEU A 14 8.539 -11.088 -12.197 1.00 3.32 C ATOM 244 O LEU A 14 8.487 -10.071 -11.503 1.00 72.41 O ATOM 245 CB LEU A 14 9.430 -12.071 -14.317 1.00 62.22 C ATOM 246 CG LEU A 14 8.282 -11.405 -15.076 1.00 0.41 C ATOM 247 CD1 LEU A 14 8.783 -10.799 -16.378 1.00 20.02 C ATOM 248 CD2 LEU A 14 7.168 -12.406 -15.345 1.00 63.12 C ATOM 0 H LEU A 14 10.199 -13.225 -11.945 1.00 33.41 H new ATOM 0 HA LEU A 14 10.365 -10.524 -13.153 1.00 42.44 H new ATOM 0 HB2 LEU A 14 10.313 -12.065 -14.956 1.00 62.22 H new ATOM 0 HB3 LEU A 14 9.168 -13.115 -14.145 1.00 62.22 H new ATOM 0 HG LEU A 14 7.880 -10.603 -14.457 1.00 0.41 H new ATOM 0 HD11 LEU A 14 7.952 -10.330 -16.904 1.00 20.02 H new ATOM 0 HD12 LEU A 14 9.545 -10.050 -16.161 1.00 20.02 H new ATOM 0 HD13 LEU A 14 9.212 -11.583 -17.003 1.00 20.02 H new ATOM 0 HD21 LEU A 14 6.360 -11.914 -15.886 1.00 63.12 H new ATOM 0 HD22 LEU A 14 7.556 -13.230 -15.943 1.00 63.12 H new ATOM 0 HD23 LEU A 14 6.789 -12.792 -14.399 1.00 63.12 H new ATOM 260 N THR A 15 7.522 -11.935 -12.315 1.00 54.13 N ATOM 261 CA THR A 15 6.258 -11.714 -11.623 1.00 43.42 C ATOM 262 C THR A 15 5.852 -12.940 -10.815 1.00 73.51 C ATOM 263 O THR A 15 5.775 -12.890 -9.587 1.00 23.10 O ATOM 264 CB THR A 15 5.129 -11.367 -12.612 1.00 62.01 C ATOM 265 OG1 THR A 15 5.252 -10.005 -13.038 1.00 33.41 O ATOM 266 CG2 THR A 15 3.765 -11.583 -11.974 1.00 25.33 C ATOM 0 H THR A 15 7.549 -12.781 -12.884 1.00 54.13 H new ATOM 0 HA THR A 15 6.410 -10.872 -10.948 1.00 43.42 H new ATOM 0 HB THR A 15 5.217 -12.027 -13.475 1.00 62.01 H new ATOM 0 HG1 THR A 15 4.532 -9.793 -13.668 1.00 33.41 H new ATOM 0 HG21 THR A 15 2.984 -11.331 -12.691 1.00 25.33 H new ATOM 0 HG22 THR A 15 3.663 -12.627 -11.678 1.00 25.33 H new ATOM 0 HG23 THR A 15 3.669 -10.946 -11.095 1.00 25.33 H new ATOM 274 N HIS A 16 5.592 -14.043 -11.511 1.00 43.33 N ATOM 275 CA HIS A 16 5.195 -15.284 -10.857 1.00 75.32 C ATOM 276 C HIS A 16 6.043 -16.453 -11.349 1.00 34.40 C ATOM 277 O HIS A 16 5.719 -17.615 -11.101 1.00 54.05 O ATOM 278 CB HIS A 16 3.714 -15.569 -11.114 1.00 25.21 C ATOM 279 CG HIS A 16 3.275 -15.246 -12.509 1.00 4.32 C ATOM 280 ND1 HIS A 16 4.042 -15.519 -13.622 1.00 22.43 N ATOM 281 CD2 HIS A 16 2.140 -14.670 -12.968 1.00 41.44 C ATOM 282 CE1 HIS A 16 3.398 -15.124 -14.705 1.00 43.03 C ATOM 283 NE2 HIS A 16 2.241 -14.605 -14.336 1.00 61.14 N ATOM 0 H HIS A 16 5.649 -14.102 -12.528 1.00 43.33 H new ATOM 0 HA HIS A 16 5.355 -15.168 -9.785 1.00 75.32 H new ATOM 0 HB2 HIS A 16 3.515 -16.622 -10.914 1.00 25.21 H new ATOM 0 HB3 HIS A 16 3.114 -14.992 -10.410 1.00 25.21 H new ATOM 0 HD2 HIS A 16 1.309 -14.326 -12.370 1.00 41.44 H new ATOM 0 HE1 HIS A 16 3.757 -15.211 -15.720 1.00 43.03 H new ATOM 0 HE2 HIS A 16 1.537 -14.219 -14.965 1.00 61.14 H new ATOM 291 N ARG A 17 7.129 -16.138 -12.047 1.00 13.11 N ATOM 292 CA ARG A 17 8.022 -17.162 -12.575 1.00 73.10 C ATOM 293 C ARG A 17 8.288 -18.242 -11.530 1.00 64.05 C ATOM 294 O ARG A 17 7.638 -19.288 -11.523 1.00 52.01 O ATOM 295 CB ARG A 17 9.343 -16.535 -13.024 1.00 53.13 C ATOM 296 CG ARG A 17 9.452 -16.359 -14.530 1.00 42.40 C ATOM 297 CD ARG A 17 8.265 -15.590 -15.089 1.00 32.13 C ATOM 298 NE ARG A 17 7.382 -16.445 -15.877 1.00 74.04 N ATOM 299 CZ ARG A 17 7.676 -16.879 -17.098 1.00 1.31 C ATOM 300 NH1 ARG A 17 8.825 -16.540 -17.666 1.00 51.43 N ATOM 301 NH2 ARG A 17 6.821 -17.654 -17.752 1.00 53.23 N ATOM 0 H ARG A 17 7.412 -15.181 -12.260 1.00 13.11 H new ATOM 0 HA ARG A 17 7.537 -17.624 -13.435 1.00 73.10 H new ATOM 0 HB2 ARG A 17 9.456 -15.563 -12.544 1.00 53.13 H new ATOM 0 HB3 ARG A 17 10.168 -17.159 -12.679 1.00 53.13 H new ATOM 0 HG2 ARG A 17 10.375 -15.830 -14.770 1.00 42.40 H new ATOM 0 HG3 ARG A 17 9.511 -17.337 -15.008 1.00 42.40 H new ATOM 0 HD2 ARG A 17 7.702 -15.146 -14.268 1.00 32.13 H new ATOM 0 HD3 ARG A 17 8.624 -14.770 -15.710 1.00 32.13 H new ATOM 0 HE ARG A 17 6.490 -16.725 -15.468 1.00 74.04 H new ATOM 0 HH11 ARG A 17 9.485 -15.945 -17.166 1.00 51.43 H new ATOM 0 HH12 ARG A 17 9.049 -16.874 -18.603 1.00 51.43 H new ATOM 0 HH21 ARG A 17 5.936 -17.918 -17.318 1.00 53.23 H new ATOM 0 HH22 ARG A 17 7.048 -17.986 -18.689 1.00 53.23 H new ATOM 315 N LEU A 18 9.249 -17.982 -10.650 1.00 71.15 N ATOM 316 CA LEU A 18 9.603 -18.932 -9.601 1.00 54.31 C ATOM 317 C LEU A 18 9.549 -18.271 -8.228 1.00 11.54 C ATOM 318 O LEU A 18 10.505 -18.341 -7.455 1.00 70.21 O ATOM 319 CB LEU A 18 11.000 -19.501 -9.851 1.00 61.32 C ATOM 320 CG LEU A 18 12.152 -18.496 -9.809 1.00 71.41 C ATOM 321 CD1 LEU A 18 13.447 -19.185 -9.406 1.00 15.11 C ATOM 322 CD2 LEU A 18 12.309 -17.808 -11.157 1.00 71.33 C ATOM 0 H LEU A 18 9.797 -17.122 -10.642 1.00 71.15 H new ATOM 0 HA LEU A 18 8.878 -19.745 -9.621 1.00 54.31 H new ATOM 0 HB2 LEU A 18 11.193 -20.276 -9.109 1.00 61.32 H new ATOM 0 HB3 LEU A 18 11.003 -19.987 -10.827 1.00 61.32 H new ATOM 0 HG LEU A 18 11.920 -17.738 -9.061 1.00 71.41 H new ATOM 0 HD11 LEU A 18 14.256 -18.454 -9.381 1.00 15.11 H new ATOM 0 HD12 LEU A 18 13.330 -19.630 -8.418 1.00 15.11 H new ATOM 0 HD13 LEU A 18 13.685 -19.965 -10.129 1.00 15.11 H new ATOM 0 HD21 LEU A 18 13.133 -17.096 -11.108 1.00 71.33 H new ATOM 0 HD22 LEU A 18 12.518 -18.554 -11.924 1.00 71.33 H new ATOM 0 HD23 LEU A 18 11.388 -17.280 -11.406 1.00 71.33 H new ATOM 334 N PHE A 19 8.424 -17.630 -7.929 1.00 13.42 N ATOM 335 CA PHE A 19 8.244 -16.957 -6.648 1.00 4.44 C ATOM 336 C PHE A 19 7.613 -17.896 -5.624 1.00 3.43 C ATOM 337 O PHE A 19 7.412 -17.525 -4.467 1.00 24.10 O ATOM 338 CB PHE A 19 7.373 -15.711 -6.819 1.00 54.04 C ATOM 339 CG PHE A 19 7.963 -14.689 -7.749 1.00 22.42 C ATOM 340 CD1 PHE A 19 7.842 -14.830 -9.122 1.00 32.23 C ATOM 341 CD2 PHE A 19 8.640 -13.589 -7.249 1.00 44.42 C ATOM 342 CE1 PHE A 19 8.384 -13.892 -9.980 1.00 12.22 C ATOM 343 CE2 PHE A 19 9.184 -12.647 -8.102 1.00 40.22 C ATOM 344 CZ PHE A 19 9.057 -12.799 -9.469 1.00 73.21 C ATOM 0 H PHE A 19 7.623 -17.562 -8.557 1.00 13.42 H new ATOM 0 HA PHE A 19 9.226 -16.657 -6.283 1.00 4.44 H new ATOM 0 HB2 PHE A 19 6.395 -16.010 -7.195 1.00 54.04 H new ATOM 0 HB3 PHE A 19 7.213 -15.253 -5.843 1.00 54.04 H new ATOM 0 HD1 PHE A 19 7.318 -15.683 -9.527 1.00 32.23 H new ATOM 0 HD2 PHE A 19 8.744 -13.466 -6.181 1.00 44.42 H new ATOM 0 HE1 PHE A 19 8.282 -14.013 -11.048 1.00 12.22 H new ATOM 0 HE2 PHE A 19 9.708 -11.793 -7.700 1.00 40.22 H new ATOM 0 HZ PHE A 19 9.483 -12.065 -10.137 1.00 73.21 H new ATOM 354 N ARG A 20 7.303 -19.112 -6.058 1.00 75.43 N ATOM 355 CA ARG A 20 6.693 -20.104 -5.181 1.00 74.41 C ATOM 356 C ARG A 20 7.463 -21.421 -5.231 1.00 15.12 C ATOM 357 O ARG A 20 6.887 -22.495 -5.055 1.00 41.13 O ATOM 358 CB ARG A 20 5.234 -20.339 -5.578 1.00 31.03 C ATOM 359 CG ARG A 20 5.073 -21.137 -6.861 1.00 74.31 C ATOM 360 CD ARG A 20 4.307 -20.351 -7.914 1.00 34.24 C ATOM 361 NE ARG A 20 2.907 -20.160 -7.543 1.00 72.52 N ATOM 362 CZ ARG A 20 1.980 -21.105 -7.661 1.00 42.11 C ATOM 363 NH1 ARG A 20 2.303 -22.300 -8.136 1.00 44.34 N ATOM 364 NH2 ARG A 20 0.727 -20.855 -7.303 1.00 23.23 N ATOM 0 H ARG A 20 7.464 -19.435 -7.012 1.00 75.43 H new ATOM 0 HA ARG A 20 6.728 -19.721 -4.161 1.00 74.41 H new ATOM 0 HB2 ARG A 20 4.726 -20.863 -4.768 1.00 31.03 H new ATOM 0 HB3 ARG A 20 4.738 -19.375 -5.695 1.00 31.03 H new ATOM 0 HG2 ARG A 20 6.055 -21.406 -7.249 1.00 74.31 H new ATOM 0 HG3 ARG A 20 4.549 -22.069 -6.648 1.00 74.31 H new ATOM 0 HD2 ARG A 20 4.780 -19.379 -8.057 1.00 34.24 H new ATOM 0 HD3 ARG A 20 4.361 -20.875 -8.868 1.00 34.24 H new ATOM 0 HE ARG A 20 2.626 -19.252 -7.173 1.00 72.52 H new ATOM 0 HH11 ARG A 20 3.265 -22.496 -8.412 1.00 44.34 H new ATOM 0 HH12 ARG A 20 1.589 -23.023 -8.225 1.00 44.34 H new ATOM 0 HH21 ARG A 20 0.475 -19.937 -6.937 1.00 23.23 H new ATOM 0 HH22 ARG A 20 0.016 -21.581 -7.394 1.00 23.23 H new ATOM 378 N ARG A 21 8.766 -21.329 -5.472 1.00 23.13 N ATOM 379 CA ARG A 21 9.615 -22.513 -5.546 1.00 54.53 C ATOM 380 C ARG A 21 10.700 -22.472 -4.474 1.00 72.14 C ATOM 381 O ARG A 21 11.031 -23.493 -3.874 1.00 20.41 O ATOM 382 CB ARG A 21 10.255 -22.621 -6.932 1.00 12.45 C ATOM 383 CG ARG A 21 9.247 -22.623 -8.070 1.00 4.24 C ATOM 384 CD ARG A 21 8.278 -23.789 -7.953 1.00 41.24 C ATOM 385 NE ARG A 21 8.060 -24.450 -9.237 1.00 43.55 N ATOM 386 CZ ARG A 21 7.253 -23.976 -10.180 1.00 40.11 C ATOM 387 NH1 ARG A 21 6.591 -22.844 -9.983 1.00 61.14 N ATOM 388 NH2 ARG A 21 7.107 -24.635 -11.323 1.00 1.43 N ATOM 0 H ARG A 21 9.258 -20.447 -5.619 1.00 23.13 H new ATOM 0 HA ARG A 21 8.990 -23.389 -5.372 1.00 54.53 H new ATOM 0 HB2 ARG A 21 10.945 -21.788 -7.070 1.00 12.45 H new ATOM 0 HB3 ARG A 21 10.846 -23.536 -6.980 1.00 12.45 H new ATOM 0 HG2 ARG A 21 8.692 -21.685 -8.067 1.00 4.24 H new ATOM 0 HG3 ARG A 21 9.773 -22.679 -9.023 1.00 4.24 H new ATOM 0 HD2 ARG A 21 8.665 -24.511 -7.234 1.00 41.24 H new ATOM 0 HD3 ARG A 21 7.325 -23.431 -7.563 1.00 41.24 H new ATOM 0 HE ARG A 21 8.554 -25.323 -9.420 1.00 43.55 H new ATOM 0 HH11 ARG A 21 6.701 -22.335 -9.106 1.00 61.14 H new ATOM 0 HH12 ARG A 21 5.972 -22.482 -10.709 1.00 61.14 H new ATOM 0 HH21 ARG A 21 7.615 -25.506 -11.478 1.00 1.43 H new ATOM 0 HH22 ARG A 21 6.487 -24.270 -12.046 1.00 1.43 H new ATOM 402 N ASN A 22 11.249 -21.285 -4.241 1.00 5.24 N ATOM 403 CA ASN A 22 12.298 -21.111 -3.242 1.00 61.30 C ATOM 404 C ASN A 22 11.810 -20.243 -2.086 1.00 45.24 C ATOM 405 O ASN A 22 12.211 -20.436 -0.938 1.00 43.14 O ATOM 406 CB ASN A 22 13.539 -20.482 -3.879 1.00 71.51 C ATOM 407 CG ASN A 22 14.588 -21.515 -4.244 1.00 72.11 C ATOM 408 OD1 ASN A 22 14.925 -21.686 -5.416 1.00 21.34 O ATOM 409 ND2 ASN A 22 15.109 -22.210 -3.239 1.00 51.53 N ATOM 0 H ASN A 22 10.986 -20.429 -4.730 1.00 5.24 H new ATOM 0 HA ASN A 22 12.558 -22.094 -2.850 1.00 61.30 H new ATOM 0 HB2 ASN A 22 13.246 -19.934 -4.774 1.00 71.51 H new ATOM 0 HB3 ASN A 22 13.971 -19.758 -3.188 1.00 71.51 H new ATOM 0 HD21 ASN A 22 15.819 -22.919 -3.423 1.00 51.53 H new ATOM 0 HD22 ASN A 22 14.799 -22.034 -2.283 1.00 51.53 H new ATOM 416 N PHE A 23 10.943 -19.286 -2.398 1.00 14.21 N ATOM 417 CA PHE A 23 10.400 -18.387 -1.386 1.00 0.11 C ATOM 418 C PHE A 23 8.878 -18.486 -1.330 1.00 24.43 C ATOM 419 O PHE A 23 8.196 -18.308 -2.338 1.00 20.13 O ATOM 420 CB PHE A 23 10.818 -16.944 -1.678 1.00 74.22 C ATOM 421 CG PHE A 23 11.139 -16.694 -3.124 1.00 21.40 C ATOM 422 CD1 PHE A 23 12.118 -17.435 -3.768 1.00 15.43 C ATOM 423 CD2 PHE A 23 10.463 -15.719 -3.839 1.00 41.11 C ATOM 424 CE1 PHE A 23 12.416 -17.208 -5.098 1.00 54.52 C ATOM 425 CE2 PHE A 23 10.757 -15.488 -5.170 1.00 15.33 C ATOM 426 CZ PHE A 23 11.735 -16.232 -5.800 1.00 12.03 C ATOM 0 H PHE A 23 10.601 -19.113 -3.343 1.00 14.21 H new ATOM 0 HA PHE A 23 10.802 -18.686 -0.418 1.00 0.11 H new ATOM 0 HB2 PHE A 23 10.016 -16.273 -1.371 1.00 74.22 H new ATOM 0 HB3 PHE A 23 11.690 -16.697 -1.072 1.00 74.22 H new ATOM 0 HD1 PHE A 23 12.654 -18.199 -3.224 1.00 15.43 H new ATOM 0 HD2 PHE A 23 9.698 -15.133 -3.351 1.00 41.11 H new ATOM 0 HE1 PHE A 23 13.180 -17.793 -5.588 1.00 54.52 H new ATOM 0 HE2 PHE A 23 10.222 -14.726 -5.717 1.00 15.33 H new ATOM 0 HZ PHE A 23 11.967 -16.051 -6.839 1.00 12.03 H new ATOM 436 N GLY A 24 8.353 -18.773 -0.142 1.00 64.53 N ATOM 437 CA GLY A 24 6.917 -18.893 0.024 1.00 13.23 C ATOM 438 C GLY A 24 6.160 -17.757 -0.636 1.00 22.21 C ATOM 439 O GLY A 24 5.884 -16.737 -0.005 1.00 41.51 O ATOM 0 H GLY A 24 8.897 -18.924 0.708 1.00 64.53 H new ATOM 0 HA2 GLY A 24 6.584 -19.841 -0.398 1.00 13.23 H new ATOM 0 HA3 GLY A 24 6.678 -18.916 1.087 1.00 13.23 H new ATOM 443 N TYR A 25 5.825 -17.933 -1.909 1.00 64.22 N ATOM 444 CA TYR A 25 5.100 -16.913 -2.657 1.00 11.03 C ATOM 445 C TYR A 25 4.467 -15.894 -1.714 1.00 73.01 C ATOM 446 O TYR A 25 3.317 -16.045 -1.298 1.00 4.31 O ATOM 447 CB TYR A 25 4.020 -17.559 -3.527 1.00 24.24 C ATOM 448 CG TYR A 25 3.451 -16.630 -4.575 1.00 64.43 C ATOM 449 CD1 TYR A 25 3.854 -16.720 -5.902 1.00 51.33 C ATOM 450 CD2 TYR A 25 2.512 -15.663 -4.239 1.00 64.23 C ATOM 451 CE1 TYR A 25 3.337 -15.873 -6.864 1.00 4.21 C ATOM 452 CE2 TYR A 25 1.989 -14.813 -5.194 1.00 65.14 C ATOM 453 CZ TYR A 25 2.405 -14.922 -6.505 1.00 41.31 C ATOM 454 OH TYR A 25 1.888 -14.076 -7.459 1.00 54.22 O ATOM 0 H TYR A 25 6.044 -18.773 -2.445 1.00 64.22 H new ATOM 0 HA TYR A 25 5.812 -16.395 -3.299 1.00 11.03 H new ATOM 0 HB2 TYR A 25 4.439 -18.436 -4.020 1.00 24.24 H new ATOM 0 HB3 TYR A 25 3.211 -17.910 -2.886 1.00 24.24 H new ATOM 0 HD1 TYR A 25 4.583 -17.464 -6.186 1.00 51.33 H new ATOM 0 HD2 TYR A 25 2.185 -15.574 -3.213 1.00 64.23 H new ATOM 0 HE1 TYR A 25 3.661 -15.955 -7.891 1.00 4.21 H new ATOM 0 HE2 TYR A 25 1.259 -14.067 -4.916 1.00 65.14 H new ATOM 0 HH TYR A 25 1.244 -13.467 -7.042 1.00 54.22 H new ATOM 464 N THR A 26 5.225 -14.854 -1.381 1.00 63.30 N ATOM 465 CA THR A 26 4.741 -13.810 -0.488 1.00 12.43 C ATOM 466 C THR A 26 4.172 -12.634 -1.274 1.00 43.10 C ATOM 467 O THR A 26 3.578 -11.720 -0.701 1.00 1.31 O ATOM 468 CB THR A 26 5.860 -13.299 0.439 1.00 22.42 C ATOM 469 OG1 THR A 26 5.303 -12.856 1.682 1.00 43.24 O ATOM 470 CG2 THR A 26 6.627 -12.159 -0.215 1.00 34.45 C ATOM 0 H THR A 26 6.178 -14.713 -1.717 1.00 63.30 H new ATOM 0 HA THR A 26 3.952 -14.255 0.118 1.00 12.43 H new ATOM 0 HB THR A 26 6.551 -14.121 0.624 1.00 22.42 H new ATOM 0 HG1 THR A 26 6.021 -12.534 2.266 1.00 43.24 H new ATOM 0 HG21 THR A 26 7.412 -11.815 0.459 1.00 34.45 H new ATOM 0 HG22 THR A 26 7.075 -12.508 -1.145 1.00 34.45 H new ATOM 0 HG23 THR A 26 5.945 -11.336 -0.427 1.00 34.45 H new ATOM 478 N LEU A 27 4.357 -12.663 -2.589 1.00 60.22 N ATOM 479 CA LEU A 27 3.861 -11.599 -3.455 1.00 62.23 C ATOM 480 C LEU A 27 2.399 -11.287 -3.152 1.00 61.45 C ATOM 481 O LEU A 27 1.933 -10.170 -3.376 1.00 4.23 O ATOM 482 CB LEU A 27 4.016 -11.997 -4.924 1.00 41.33 C ATOM 483 CG LEU A 27 5.169 -12.948 -5.244 1.00 64.41 C ATOM 484 CD1 LEU A 27 5.287 -13.159 -6.746 1.00 31.14 C ATOM 485 CD2 LEU A 27 6.475 -12.414 -4.675 1.00 5.21 C ATOM 0 H LEU A 27 4.847 -13.412 -3.079 1.00 60.22 H new ATOM 0 HA LEU A 27 4.451 -10.703 -3.263 1.00 62.23 H new ATOM 0 HB2 LEU A 27 3.087 -12.461 -5.254 1.00 41.33 H new ATOM 0 HB3 LEU A 27 4.146 -11.090 -5.514 1.00 41.33 H new ATOM 0 HG LEU A 27 4.959 -13.911 -4.778 1.00 64.41 H new ATOM 0 HD11 LEU A 27 6.113 -13.839 -6.954 1.00 31.14 H new ATOM 0 HD12 LEU A 27 4.360 -13.587 -7.127 1.00 31.14 H new ATOM 0 HD13 LEU A 27 5.473 -12.202 -7.234 1.00 31.14 H new ATOM 0 HD21 LEU A 27 7.285 -13.104 -4.913 1.00 5.21 H new ATOM 0 HD22 LEU A 27 6.690 -11.438 -5.111 1.00 5.21 H new ATOM 0 HD23 LEU A 27 6.387 -12.316 -3.593 1.00 5.21 H new ATOM 497 N ARG A 28 1.681 -12.282 -2.641 1.00 50.12 N ATOM 498 CA ARG A 28 0.272 -12.113 -2.307 1.00 20.44 C ATOM 499 C ARG A 28 0.096 -11.079 -1.199 1.00 3.22 C ATOM 500 O ARG A 28 -0.995 -10.920 -0.652 1.00 52.22 O ATOM 501 CB ARG A 28 -0.334 -13.449 -1.872 1.00 73.14 C ATOM 502 CG ARG A 28 -1.052 -14.185 -2.992 1.00 42.13 C ATOM 503 CD ARG A 28 -0.892 -15.691 -2.861 1.00 30.42 C ATOM 504 NE ARG A 28 -2.010 -16.300 -2.144 1.00 42.14 N ATOM 505 CZ ARG A 28 -3.197 -16.531 -2.694 1.00 64.24 C ATOM 506 NH1 ARG A 28 -3.419 -16.207 -3.961 1.00 3.23 N ATOM 507 NH2 ARG A 28 -4.164 -17.089 -1.978 1.00 11.44 N ATOM 0 H ARG A 28 2.052 -13.213 -2.449 1.00 50.12 H new ATOM 0 HA ARG A 28 -0.247 -11.758 -3.198 1.00 20.44 H new ATOM 0 HB2 ARG A 28 0.458 -14.087 -1.479 1.00 73.14 H new ATOM 0 HB3 ARG A 28 -1.035 -13.272 -1.057 1.00 73.14 H new ATOM 0 HG2 ARG A 28 -2.111 -13.928 -2.977 1.00 42.13 H new ATOM 0 HG3 ARG A 28 -0.658 -13.859 -3.954 1.00 42.13 H new ATOM 0 HD2 ARG A 28 -0.813 -16.135 -3.853 1.00 30.42 H new ATOM 0 HD3 ARG A 28 0.038 -15.913 -2.338 1.00 30.42 H new ATOM 0 HE ARG A 28 -1.872 -16.562 -1.168 1.00 42.14 H new ATOM 0 HH11 ARG A 28 -2.677 -15.779 -4.516 1.00 3.23 H new ATOM 0 HH12 ARG A 28 -4.331 -16.386 -4.381 1.00 3.23 H new ATOM 0 HH21 ARG A 28 -3.997 -17.341 -1.004 1.00 11.44 H new ATOM 0 HH22 ARG A 28 -5.075 -17.266 -2.401 1.00 11.44 H new TER 521 ARG A 28