USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 34 THR OG1 : rot -176:sc= 1.05 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 145:sc= 2.37 (180deg=0.865) USER MOD Set 2.1: A 29 HIS : no HD1:sc= 0 X(o=-0.002,f=-0.16) USER MOD Set 2.2: A 33 MET CE :methyl -171:sc=-0.00195 (180deg=-0.159) USER MOD Set 3.1: A 9 CYS SG : rot -170:sc= 0.0218 USER MOD Set 3.2: A 14 CYS SG : rot 177:sc= 1.25 USER MOD Set 3.3: A 16 GLN : amide:sc= 0.149 K(o=2.2,f=-3.6!) USER MOD Set 3.4: A 27 HIS : no HD1:sc= 0.0369 K(o=2.2,f=-2.1) USER MOD Set 3.5: A 31 HIS : no HE2:sc= 0.777 K(o=2.2,f=-7!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= 1.08 (180deg=0.737) USER MOD Single : A 2 SER OG : rot 180:sc= 0.041 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0.772 (180deg=0.772) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00923 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 23 HIS : no HE2:sc= 0.189 K(o=0.19,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0.676 (180deg=0.487) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0517 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.247 8.804 9.135 1.00 7.82 N ATOM 2 CA MET A 1 -13.595 9.375 8.961 1.00 7.64 C ATOM 3 C MET A 1 -14.200 8.868 7.657 1.00 8.56 C ATOM 4 O MET A 1 -14.989 7.926 7.666 1.00 8.66 O ATOM 5 CB MET A 1 -13.542 10.909 8.979 1.00 9.27 C ATOM 6 CG MET A 1 -13.254 11.408 10.397 1.00 10.86 C ATOM 7 SD MET A 1 -13.188 13.213 10.534 1.00 13.23 S ATOM 8 CE MET A 1 -12.858 13.353 12.308 1.00 11.94 C ATOM 0 H1 MET A 1 -11.897 9.025 10.089 1.00 7.82 H new ATOM 0 H2 MET A 1 -12.289 7.772 9.012 1.00 7.82 H new ATOM 0 H3 MET A 1 -11.603 9.212 8.427 1.00 7.82 H new ATOM 0 HA MET A 1 -14.226 9.056 9.790 1.00 7.64 H new ATOM 0 HB2 MET A 1 -12.769 11.262 8.297 1.00 9.27 H new ATOM 0 HB3 MET A 1 -14.489 11.318 8.626 1.00 9.27 H new ATOM 0 HG2 MET A 1 -14.024 11.029 11.069 1.00 10.86 H new ATOM 0 HG3 MET A 1 -12.304 10.992 10.733 1.00 10.86 H new ATOM 0 HE1 MET A 1 -12.784 14.405 12.582 1.00 11.94 H new ATOM 0 HE2 MET A 1 -13.670 12.889 12.867 1.00 11.94 H new ATOM 0 HE3 MET A 1 -11.921 12.849 12.545 1.00 11.94 H new ATOM 20 N SER A 2 -13.818 9.486 6.532 1.00 9.32 N ATOM 21 CA SER A 2 -14.286 9.070 5.221 1.00 10.23 C ATOM 22 C SER A 2 -13.443 7.883 4.757 1.00 9.15 C ATOM 23 O SER A 2 -12.779 7.946 3.722 1.00 10.29 O ATOM 24 CB SER A 2 -14.172 10.253 4.252 1.00 11.87 C ATOM 25 OG SER A 2 -12.917 10.882 4.416 1.00 13.80 O ATOM 0 H SER A 2 -13.180 10.282 6.513 1.00 9.32 H new ATOM 0 HA SER A 2 -15.330 8.760 5.258 1.00 10.23 H new ATOM 0 HB2 SER A 2 -14.285 9.907 3.225 1.00 11.87 H new ATOM 0 HB3 SER A 2 -14.975 10.967 4.438 1.00 11.87 H new ATOM 0 HG SER A 2 -12.846 11.637 3.795 1.00 13.80 H new ATOM 31 N ASP A 3 -13.467 6.801 5.545 1.00 7.19 N ATOM 32 CA ASP A 3 -12.677 5.618 5.266 1.00 6.46 C ATOM 33 C ASP A 3 -13.350 4.391 5.878 1.00 3.99 C ATOM 34 O ASP A 3 -13.132 4.072 7.044 1.00 4.81 O ATOM 35 CB ASP A 3 -11.254 5.806 5.823 1.00 7.94 C ATOM 36 CG ASP A 3 -11.231 6.751 7.031 1.00 9.13 C ATOM 37 OD1 ASP A 3 -11.790 6.364 8.079 1.00 10.25 O ATOM 38 OD2 ASP A 3 -10.649 7.854 6.885 1.00 9.30 O ATOM 0 H ASP A 3 -14.036 6.731 6.389 1.00 7.19 H new ATOM 0 HA ASP A 3 -12.608 5.466 4.189 1.00 6.46 H new ATOM 0 HB2 ASP A 3 -10.847 4.837 6.113 1.00 7.94 H new ATOM 0 HB3 ASP A 3 -10.607 6.202 5.040 1.00 7.94 H new ATOM 43 N ASP A 4 -14.169 3.701 5.076 1.00 1.62 N ATOM 44 CA ASP A 4 -14.860 2.501 5.522 1.00 1.31 C ATOM 45 C ASP A 4 -13.839 1.406 5.833 1.00 1.44 C ATOM 46 O ASP A 4 -13.989 0.676 6.813 1.00 2.73 O ATOM 47 CB ASP A 4 -15.831 2.046 4.429 1.00 3.24 C ATOM 48 CG ASP A 4 -16.598 0.803 4.865 1.00 5.99 C ATOM 49 OD1 ASP A 4 -17.403 0.936 5.810 1.00 7.07 O ATOM 50 OD2 ASP A 4 -16.365 -0.255 4.242 1.00 7.68 O ATOM 0 H ASP A 4 -14.366 3.961 4.110 1.00 1.62 H new ATOM 0 HA ASP A 4 -15.425 2.710 6.430 1.00 1.31 H new ATOM 0 HB2 ASP A 4 -16.532 2.850 4.202 1.00 3.24 H new ATOM 0 HB3 ASP A 4 -15.280 1.835 3.512 1.00 3.24 H new ATOM 55 N LYS A 5 -12.799 1.300 4.992 1.00 1.05 N ATOM 56 CA LYS A 5 -11.747 0.307 5.163 1.00 1.66 C ATOM 57 C LYS A 5 -10.374 0.993 5.092 1.00 1.63 C ATOM 58 O LYS A 5 -9.773 1.049 4.025 1.00 1.73 O ATOM 59 CB LYS A 5 -11.863 -0.749 4.060 1.00 2.42 C ATOM 60 CG LYS A 5 -13.263 -1.371 4.049 1.00 2.86 C ATOM 61 CD LYS A 5 -13.273 -2.618 3.152 1.00 2.98 C ATOM 62 CE LYS A 5 -13.102 -2.213 1.680 1.00 5.24 C ATOM 63 NZ LYS A 5 -12.965 -3.395 0.810 1.00 5.21 N ATOM 0 H LYS A 5 -12.671 1.902 4.179 1.00 1.05 H new ATOM 0 HA LYS A 5 -11.852 -0.175 6.135 1.00 1.66 H new ATOM 0 HB2 LYS A 5 -11.654 -0.295 3.092 1.00 2.42 H new ATOM 0 HB3 LYS A 5 -11.115 -1.527 4.215 1.00 2.42 H new ATOM 0 HG2 LYS A 5 -13.559 -1.639 5.063 1.00 2.86 H new ATOM 0 HG3 LYS A 5 -13.990 -0.645 3.686 1.00 2.86 H new ATOM 0 HD2 LYS A 5 -12.470 -3.294 3.447 1.00 2.98 H new ATOM 0 HD3 LYS A 5 -14.209 -3.161 3.281 1.00 2.98 H new ATOM 0 HE2 LYS A 5 -13.961 -1.622 1.361 1.00 5.24 H new ATOM 0 HE3 LYS A 5 -12.222 -1.578 1.575 1.00 5.24 H new ATOM 0 HZ1 LYS A 5 -12.851 -3.088 -0.177 1.00 5.21 H new ATOM 0 HZ2 LYS A 5 -12.131 -3.945 1.100 1.00 5.21 H new ATOM 0 HZ3 LYS A 5 -13.816 -3.987 0.892 1.00 5.21 H new ATOM 77 N PRO A 6 -9.871 1.519 6.220 1.00 1.75 N ATOM 78 CA PRO A 6 -8.582 2.177 6.261 1.00 1.75 C ATOM 79 C PRO A 6 -7.447 1.147 6.184 1.00 1.07 C ATOM 80 O PRO A 6 -7.227 0.400 7.136 1.00 1.23 O ATOM 81 CB PRO A 6 -8.554 2.926 7.592 1.00 2.31 C ATOM 82 CG PRO A 6 -9.728 2.392 8.424 1.00 2.67 C ATOM 83 CD PRO A 6 -10.554 1.500 7.495 1.00 2.15 C ATOM 0 HA PRO A 6 -8.441 2.853 5.418 1.00 1.75 H new ATOM 0 HB2 PRO A 6 -7.608 2.762 8.108 1.00 2.31 H new ATOM 0 HB3 PRO A 6 -8.649 4.000 7.434 1.00 2.31 H new ATOM 0 HG2 PRO A 6 -9.368 1.827 9.284 1.00 2.67 H new ATOM 0 HG3 PRO A 6 -10.332 3.212 8.812 1.00 2.67 H new ATOM 0 HD2 PRO A 6 -10.623 0.485 7.887 1.00 2.15 H new ATOM 0 HD3 PRO A 6 -11.573 1.874 7.398 1.00 2.15 H new ATOM 91 N PHE A 7 -6.726 1.118 5.054 1.00 0.61 N ATOM 92 CA PHE A 7 -5.606 0.198 4.866 1.00 0.14 C ATOM 93 C PHE A 7 -4.294 0.951 5.019 1.00 0.09 C ATOM 94 O PHE A 7 -3.897 1.674 4.113 1.00 0.10 O ATOM 95 CB PHE A 7 -5.681 -0.424 3.475 1.00 0.84 C ATOM 96 CG PHE A 7 -6.941 -1.205 3.235 1.00 1.00 C ATOM 97 CD1 PHE A 7 -7.068 -2.511 3.738 1.00 1.18 C ATOM 98 CD2 PHE A 7 -7.988 -0.628 2.507 1.00 1.46 C ATOM 99 CE1 PHE A 7 -8.244 -3.238 3.509 1.00 1.27 C ATOM 100 CE2 PHE A 7 -9.164 -1.353 2.276 1.00 1.66 C ATOM 101 CZ PHE A 7 -9.292 -2.662 2.775 1.00 1.34 C ATOM 0 H PHE A 7 -6.904 1.727 4.255 1.00 0.61 H new ATOM 0 HA PHE A 7 -5.658 -0.591 5.617 1.00 0.14 H new ATOM 0 HB2 PHE A 7 -5.605 0.366 2.728 1.00 0.84 H new ATOM 0 HB3 PHE A 7 -4.823 -1.081 3.333 1.00 0.84 H new ATOM 0 HD1 PHE A 7 -6.260 -2.954 4.301 1.00 1.18 H new ATOM 0 HD2 PHE A 7 -7.889 0.377 2.123 1.00 1.46 H new ATOM 0 HE1 PHE A 7 -8.344 -4.241 3.897 1.00 1.27 H new ATOM 0 HE2 PHE A 7 -9.972 -0.907 1.715 1.00 1.66 H new ATOM 0 HZ PHE A 7 -10.197 -3.223 2.593 1.00 1.34 H new ATOM 111 N LEU A 8 -3.622 0.780 6.162 1.00 0.10 N ATOM 112 CA LEU A 8 -2.361 1.457 6.433 1.00 0.09 C ATOM 113 C LEU A 8 -1.198 0.549 6.032 1.00 0.15 C ATOM 114 O LEU A 8 -0.989 -0.497 6.643 1.00 0.25 O ATOM 115 CB LEU A 8 -2.299 1.812 7.928 1.00 0.08 C ATOM 116 CG LEU A 8 -1.321 2.976 8.174 1.00 0.17 C ATOM 117 CD1 LEU A 8 -1.504 3.492 9.603 1.00 0.08 C ATOM 118 CD2 LEU A 8 0.128 2.512 7.987 1.00 0.36 C ATOM 0 H LEU A 8 -3.938 0.172 6.917 1.00 0.10 H new ATOM 0 HA LEU A 8 -2.289 2.376 5.851 1.00 0.09 H new ATOM 0 HB2 LEU A 8 -3.293 2.085 8.283 1.00 0.08 H new ATOM 0 HB3 LEU A 8 -1.984 0.940 8.501 1.00 0.08 H new ATOM 0 HG LEU A 8 -1.531 3.769 7.457 1.00 0.17 H new ATOM 0 HD11 LEU A 8 -0.814 4.316 9.783 1.00 0.08 H new ATOM 0 HD12 LEU A 8 -2.528 3.840 9.736 1.00 0.08 H new ATOM 0 HD13 LEU A 8 -1.300 2.687 10.309 1.00 0.08 H new ATOM 0 HD21 LEU A 8 0.804 3.349 8.165 1.00 0.36 H new ATOM 0 HD22 LEU A 8 0.348 1.711 8.693 1.00 0.36 H new ATOM 0 HD23 LEU A 8 0.264 2.146 6.969 1.00 0.36 H new ATOM 130 N CYS A 9 -0.436 0.952 5.005 1.00 0.10 N ATOM 131 CA CYS A 9 0.716 0.182 4.552 1.00 0.16 C ATOM 132 C CYS A 9 1.816 0.226 5.607 1.00 0.29 C ATOM 133 O CYS A 9 2.622 1.155 5.620 1.00 0.33 O ATOM 134 CB CYS A 9 1.240 0.754 3.236 1.00 0.07 C ATOM 135 SG CYS A 9 2.773 -0.122 2.811 1.00 0.09 S ATOM 0 H CYS A 9 -0.602 1.808 4.476 1.00 0.10 H new ATOM 0 HA CYS A 9 0.411 -0.853 4.395 1.00 0.16 H new ATOM 0 HB2 CYS A 9 0.500 0.631 2.446 1.00 0.07 H new ATOM 0 HB3 CYS A 9 1.427 1.823 3.333 1.00 0.07 H new ATOM 0 HG CYS A 9 3.355 0.479 1.816 1.00 0.09 H new ATOM 140 N THR A 10 1.856 -0.780 6.485 1.00 0.46 N ATOM 141 CA THR A 10 2.870 -0.862 7.520 1.00 0.59 C ATOM 142 C THR A 10 4.254 -0.952 6.874 1.00 0.58 C ATOM 143 O THR A 10 4.525 -1.882 6.114 1.00 0.59 O ATOM 144 CB THR A 10 2.595 -2.087 8.399 1.00 0.72 C ATOM 145 OG1 THR A 10 1.225 -2.119 8.745 1.00 0.64 O ATOM 146 CG2 THR A 10 3.438 -2.015 9.674 1.00 0.91 C ATOM 0 H THR A 10 1.188 -1.551 6.492 1.00 0.46 H new ATOM 0 HA THR A 10 2.841 0.030 8.145 1.00 0.59 H new ATOM 0 HB THR A 10 2.857 -2.989 7.846 1.00 0.72 H new ATOM 0 HG1 THR A 10 1.047 -2.903 9.306 1.00 0.64 H new ATOM 0 HG21 THR A 10 3.237 -2.889 10.293 1.00 0.91 H new ATOM 0 HG22 THR A 10 4.495 -1.993 9.410 1.00 0.91 H new ATOM 0 HG23 THR A 10 3.183 -1.112 10.228 1.00 0.91 H new ATOM 154 N ALA A 11 5.123 0.019 7.173 1.00 0.59 N ATOM 155 CA ALA A 11 6.468 0.058 6.628 1.00 0.58 C ATOM 156 C ALA A 11 7.318 1.019 7.470 1.00 0.61 C ATOM 157 O ALA A 11 6.767 1.845 8.196 1.00 0.60 O ATOM 158 CB ALA A 11 6.396 0.506 5.161 1.00 0.48 C ATOM 0 H ALA A 11 4.907 0.795 7.799 1.00 0.59 H new ATOM 0 HA ALA A 11 6.932 -0.928 6.663 1.00 0.58 H new ATOM 0 HB1 ALA A 11 7.401 0.539 4.741 1.00 0.48 H new ATOM 0 HB2 ALA A 11 5.789 -0.200 4.594 1.00 0.48 H new ATOM 0 HB3 ALA A 11 5.947 1.497 5.105 1.00 0.48 H new ATOM 164 N PRO A 12 8.660 0.916 7.388 1.00 0.66 N ATOM 165 CA PRO A 12 9.560 1.769 8.145 1.00 0.71 C ATOM 166 C PRO A 12 9.470 3.216 7.656 1.00 0.63 C ATOM 167 O PRO A 12 8.849 4.054 8.304 1.00 0.63 O ATOM 168 CB PRO A 12 10.956 1.182 7.916 1.00 0.78 C ATOM 169 CG PRO A 12 10.833 0.284 6.685 1.00 0.74 C ATOM 170 CD PRO A 12 9.349 -0.051 6.553 1.00 0.68 C ATOM 0 HA PRO A 12 9.310 1.795 9.206 1.00 0.71 H new ATOM 0 HB2 PRO A 12 11.690 1.971 7.753 1.00 0.78 H new ATOM 0 HB3 PRO A 12 11.288 0.612 8.784 1.00 0.78 H new ATOM 0 HG2 PRO A 12 11.199 0.793 5.793 1.00 0.74 H new ATOM 0 HG3 PRO A 12 11.428 -0.622 6.802 1.00 0.74 H new ATOM 0 HD2 PRO A 12 9.021 0.021 5.516 1.00 0.68 H new ATOM 0 HD3 PRO A 12 9.145 -1.070 6.882 1.00 0.68 H new ATOM 178 N GLY A 13 10.095 3.506 6.504 1.00 0.58 N ATOM 179 CA GLY A 13 10.101 4.848 5.937 1.00 0.51 C ATOM 180 C GLY A 13 8.877 5.062 5.050 1.00 0.32 C ATOM 181 O GLY A 13 8.964 5.727 4.021 1.00 0.24 O ATOM 0 H GLY A 13 10.604 2.818 5.949 1.00 0.58 H new ATOM 0 HA2 GLY A 13 10.110 5.587 6.738 1.00 0.51 H new ATOM 0 HA3 GLY A 13 11.010 4.998 5.354 1.00 0.51 H new ATOM 185 N CYS A 14 7.734 4.498 5.449 1.00 0.36 N ATOM 186 CA CYS A 14 6.497 4.643 4.693 1.00 0.16 C ATOM 187 C CYS A 14 5.317 4.232 5.563 1.00 0.27 C ATOM 188 O CYS A 14 5.406 3.262 6.301 1.00 0.47 O ATOM 189 CB CYS A 14 6.573 3.773 3.436 1.00 0.19 C ATOM 190 SG CYS A 14 4.926 3.638 2.699 1.00 0.81 S ATOM 0 H CYS A 14 7.644 3.936 6.295 1.00 0.36 H new ATOM 0 HA CYS A 14 6.360 5.682 4.395 1.00 0.16 H new ATOM 0 HB2 CYS A 14 7.269 4.209 2.720 1.00 0.19 H new ATOM 0 HB3 CYS A 14 6.953 2.783 3.688 1.00 0.19 H new ATOM 0 HG CYS A 14 4.998 2.947 1.600 1.00 0.81 H new ATOM 195 N GLY A 15 4.206 4.971 5.471 1.00 0.19 N ATOM 196 CA GLY A 15 3.017 4.667 6.247 1.00 0.25 C ATOM 197 C GLY A 15 1.794 5.301 5.600 1.00 0.16 C ATOM 198 O GLY A 15 0.988 5.928 6.282 1.00 0.13 O ATOM 0 H GLY A 15 4.114 5.785 4.863 1.00 0.19 H new ATOM 0 HA2 GLY A 15 2.884 3.587 6.315 1.00 0.25 H new ATOM 0 HA3 GLY A 15 3.133 5.038 7.265 1.00 0.25 H new ATOM 202 N GLN A 16 1.654 5.139 4.277 1.00 0.18 N ATOM 203 CA GLN A 16 0.534 5.704 3.555 1.00 0.12 C ATOM 204 C GLN A 16 -0.696 4.833 3.768 1.00 0.13 C ATOM 205 O GLN A 16 -0.580 3.612 3.909 1.00 0.27 O ATOM 206 CB GLN A 16 0.878 5.825 2.065 1.00 0.16 C ATOM 207 CG GLN A 16 1.742 7.075 1.816 1.00 0.30 C ATOM 208 CD GLN A 16 3.232 6.784 2.001 1.00 1.90 C ATOM 209 OE1 GLN A 16 3.698 6.573 3.119 1.00 3.07 O ATOM 210 NE2 GLN A 16 3.982 6.775 0.899 1.00 3.07 N ATOM 0 H GLN A 16 2.310 4.618 3.695 1.00 0.18 H new ATOM 0 HA GLN A 16 0.319 6.704 3.931 1.00 0.12 H new ATOM 0 HB2 GLN A 16 1.412 4.934 1.734 1.00 0.16 H new ATOM 0 HB3 GLN A 16 -0.038 5.885 1.477 1.00 0.16 H new ATOM 0 HG2 GLN A 16 1.567 7.442 0.805 1.00 0.30 H new ATOM 0 HG3 GLN A 16 1.439 7.868 2.500 1.00 0.30 H new ATOM 0 HE21 GLN A 16 3.555 6.955 -0.010 1.00 3.07 H new ATOM 0 HE22 GLN A 16 4.983 6.588 0.965 1.00 3.07 H new ATOM 219 N ARG A 17 -1.873 5.471 3.795 1.00 0.08 N ATOM 220 CA ARG A 17 -3.131 4.780 4.020 1.00 0.20 C ATOM 221 C ARG A 17 -4.090 5.093 2.884 1.00 0.16 C ATOM 222 O ARG A 17 -4.047 6.183 2.314 1.00 0.28 O ATOM 223 CB ARG A 17 -3.715 5.209 5.372 1.00 0.40 C ATOM 224 CG ARG A 17 -5.040 4.475 5.645 1.00 0.33 C ATOM 225 CD ARG A 17 -6.223 5.399 5.348 1.00 0.66 C ATOM 226 NE ARG A 17 -6.554 6.217 6.520 1.00 1.28 N ATOM 227 CZ ARG A 17 -7.657 6.978 6.589 1.00 2.11 C ATOM 228 NH1 ARG A 17 -8.371 7.227 5.488 1.00 2.70 N ATOM 229 NH2 ARG A 17 -8.051 7.485 7.760 1.00 2.47 N ATOM 0 H ARG A 17 -1.971 6.477 3.661 1.00 0.08 H new ATOM 0 HA ARG A 17 -2.967 3.703 4.044 1.00 0.20 H new ATOM 0 HB2 ARG A 17 -3.002 4.993 6.168 1.00 0.40 H new ATOM 0 HB3 ARG A 17 -3.882 6.286 5.377 1.00 0.40 H new ATOM 0 HG2 ARG A 17 -5.103 3.580 5.026 1.00 0.33 H new ATOM 0 HG3 ARG A 17 -5.076 4.147 6.684 1.00 0.33 H new ATOM 0 HD2 ARG A 17 -5.982 6.046 4.504 1.00 0.66 H new ATOM 0 HD3 ARG A 17 -7.090 4.805 5.057 1.00 0.66 H new ATOM 0 HE ARG A 17 -5.918 6.207 7.317 1.00 1.28 H new ATOM 0 HH11 ARG A 17 -8.078 6.838 4.592 1.00 2.70 H new ATOM 0 HH12 ARG A 17 -9.209 7.806 5.544 1.00 2.70 H new ATOM 0 HH21 ARG A 17 -7.513 7.294 8.605 1.00 2.47 H new ATOM 0 HH22 ARG A 17 -8.890 8.063 7.809 1.00 2.47 H new ATOM 243 N PHE A 18 -4.953 4.126 2.554 1.00 0.21 N ATOM 244 CA PHE A 18 -5.908 4.272 1.472 1.00 0.19 C ATOM 245 C PHE A 18 -7.264 3.718 1.900 1.00 0.39 C ATOM 246 O PHE A 18 -7.351 2.957 2.864 1.00 0.59 O ATOM 247 CB PHE A 18 -5.380 3.535 0.239 1.00 0.04 C ATOM 248 CG PHE A 18 -3.908 3.798 -0.026 1.00 0.05 C ATOM 249 CD1 PHE A 18 -2.927 3.105 0.708 1.00 0.04 C ATOM 250 CD2 PHE A 18 -3.519 4.748 -0.987 1.00 0.12 C ATOM 251 CE1 PHE A 18 -1.567 3.362 0.485 1.00 0.03 C ATOM 252 CE2 PHE A 18 -2.155 5.003 -1.211 1.00 0.14 C ATOM 253 CZ PHE A 18 -1.179 4.310 -0.472 1.00 0.08 C ATOM 0 H PHE A 18 -5.002 3.227 3.033 1.00 0.21 H new ATOM 0 HA PHE A 18 -6.036 5.326 1.226 1.00 0.19 H new ATOM 0 HB2 PHE A 18 -5.534 2.464 0.369 1.00 0.04 H new ATOM 0 HB3 PHE A 18 -5.960 3.836 -0.633 1.00 0.04 H new ATOM 0 HD1 PHE A 18 -3.223 2.373 1.445 1.00 0.04 H new ATOM 0 HD2 PHE A 18 -4.268 5.282 -1.553 1.00 0.12 H new ATOM 0 HE1 PHE A 18 -0.817 2.829 1.051 1.00 0.03 H new ATOM 0 HE2 PHE A 18 -1.856 5.731 -1.951 1.00 0.14 H new ATOM 0 HZ PHE A 18 -0.131 4.508 -0.642 1.00 0.08 H new ATOM 263 N THR A 19 -8.318 4.112 1.179 1.00 0.46 N ATOM 264 CA THR A 19 -9.677 3.684 1.476 1.00 0.62 C ATOM 265 C THR A 19 -9.960 2.314 0.859 1.00 0.31 C ATOM 266 O THR A 19 -10.846 1.602 1.327 1.00 0.46 O ATOM 267 CB THR A 19 -10.653 4.726 0.922 1.00 0.91 C ATOM 268 OG1 THR A 19 -10.346 4.984 -0.432 1.00 0.91 O ATOM 269 CG2 THR A 19 -10.537 6.024 1.723 1.00 1.19 C ATOM 0 H THR A 19 -8.247 4.736 0.375 1.00 0.46 H new ATOM 0 HA THR A 19 -9.801 3.597 2.555 1.00 0.62 H new ATOM 0 HB THR A 19 -11.670 4.343 1.002 1.00 0.91 H new ATOM 0 HG1 THR A 19 -10.971 5.649 -0.788 1.00 0.91 H new ATOM 0 HG21 THR A 19 -11.234 6.761 1.324 1.00 1.19 H new ATOM 0 HG22 THR A 19 -10.775 5.829 2.769 1.00 1.19 H new ATOM 0 HG23 THR A 19 -9.520 6.408 1.648 1.00 1.19 H new ATOM 277 N ASN A 20 -9.212 1.952 -0.197 1.00 0.07 N ATOM 278 CA ASN A 20 -9.401 0.686 -0.889 1.00 0.45 C ATOM 279 C ASN A 20 -8.129 -0.136 -0.798 1.00 0.30 C ATOM 280 O ASN A 20 -7.026 0.415 -0.770 1.00 0.19 O ATOM 281 CB ASN A 20 -9.739 0.943 -2.361 1.00 0.83 C ATOM 282 CG ASN A 20 -11.084 1.642 -2.529 1.00 0.65 C ATOM 283 OD1 ASN A 20 -11.829 1.823 -1.570 1.00 0.79 O ATOM 284 ND2 ASN A 20 -11.391 2.033 -3.762 1.00 1.12 N ATOM 0 H ASN A 20 -8.467 2.531 -0.585 1.00 0.07 H new ATOM 0 HA ASN A 20 -10.222 0.141 -0.422 1.00 0.45 H new ATOM 0 HB2 ASN A 20 -8.956 1.553 -2.811 1.00 0.83 H new ATOM 0 HB3 ASN A 20 -9.754 -0.005 -2.900 1.00 0.83 H new ATOM 0 HD21 ASN A 20 -12.277 2.505 -3.942 1.00 1.12 H new ATOM 0 HD22 ASN A 20 -10.740 1.861 -4.528 1.00 1.12 H new ATOM 291 N GLU A 21 -8.283 -1.458 -0.766 1.00 0.36 N ATOM 292 CA GLU A 21 -7.153 -2.362 -0.718 1.00 0.34 C ATOM 293 C GLU A 21 -6.439 -2.358 -2.075 1.00 0.16 C ATOM 294 O GLU A 21 -5.272 -2.733 -2.165 1.00 0.10 O ATOM 295 CB GLU A 21 -7.622 -3.779 -0.335 1.00 0.54 C ATOM 296 CG GLU A 21 -8.853 -4.200 -1.159 1.00 0.68 C ATOM 297 CD GLU A 21 -10.156 -3.837 -0.445 1.00 2.28 C ATOM 298 OE1 GLU A 21 -10.563 -4.620 0.442 1.00 3.17 O ATOM 299 OE2 GLU A 21 -10.724 -2.780 -0.798 1.00 3.43 O ATOM 0 H GLU A 21 -9.191 -1.923 -0.773 1.00 0.36 H new ATOM 0 HA GLU A 21 -6.448 -2.029 0.044 1.00 0.34 H new ATOM 0 HB2 GLU A 21 -6.812 -4.490 -0.498 1.00 0.54 H new ATOM 0 HB3 GLU A 21 -7.864 -3.810 0.727 1.00 0.54 H new ATOM 0 HG2 GLU A 21 -8.823 -3.713 -2.134 1.00 0.68 H new ATOM 0 HG3 GLU A 21 -8.822 -5.275 -1.338 1.00 0.68 H new ATOM 306 N ASP A 22 -7.147 -1.922 -3.128 1.00 0.18 N ATOM 307 CA ASP A 22 -6.591 -1.840 -4.468 1.00 0.17 C ATOM 308 C ASP A 22 -5.411 -0.880 -4.479 1.00 0.10 C ATOM 309 O ASP A 22 -4.359 -1.178 -5.041 1.00 0.17 O ATOM 310 CB ASP A 22 -7.680 -1.336 -5.411 1.00 0.27 C ATOM 311 CG ASP A 22 -7.093 -0.910 -6.753 1.00 2.95 C ATOM 312 OD1 ASP A 22 -6.987 -1.791 -7.632 1.00 3.20 O ATOM 313 OD2 ASP A 22 -6.759 0.291 -6.870 1.00 4.75 O ATOM 0 H ASP A 22 -8.119 -1.619 -3.065 1.00 0.18 H new ATOM 0 HA ASP A 22 -6.243 -2.822 -4.790 1.00 0.17 H new ATOM 0 HB2 ASP A 22 -8.421 -2.120 -5.567 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -8.199 -0.493 -4.954 1.00 0.27 H new ATOM 318 N HIS A 23 -5.597 0.281 -3.858 1.00 0.01 N ATOM 319 CA HIS A 23 -4.575 1.304 -3.822 1.00 0.08 C ATOM 320 C HIS A 23 -3.400 0.824 -2.980 1.00 0.11 C ATOM 321 O HIS A 23 -2.257 1.197 -3.233 1.00 0.22 O ATOM 322 CB HIS A 23 -5.170 2.590 -3.252 1.00 0.12 C ATOM 323 CG HIS A 23 -6.475 2.984 -3.906 1.00 0.09 C ATOM 324 ND1 HIS A 23 -6.875 2.510 -5.155 1.00 0.34 N ATOM 325 CD2 HIS A 23 -7.498 3.803 -3.499 1.00 0.56 C ATOM 326 CE1 HIS A 23 -8.077 3.063 -5.412 1.00 0.17 C ATOM 327 NE2 HIS A 23 -8.515 3.862 -4.439 1.00 0.49 N ATOM 0 H HIS A 23 -6.457 0.531 -3.371 1.00 0.01 H new ATOM 0 HA HIS A 23 -4.212 1.506 -4.830 1.00 0.08 H new ATOM 0 HB2 HIS A 23 -5.331 2.465 -2.181 1.00 0.12 H new ATOM 0 HB3 HIS A 23 -4.451 3.400 -3.373 1.00 0.12 H new ATOM 0 HD1 HIS A 23 -6.358 1.869 -5.757 1.00 0.34 H new ATOM 0 HD2 HIS A 23 -7.509 4.337 -2.560 1.00 0.56 H new ATOM 0 HE1 HIS A 23 -8.632 2.877 -6.319 1.00 0.17 H new ATOM 335 N LEU A 24 -3.683 -0.016 -1.980 1.00 0.03 N ATOM 336 CA LEU A 24 -2.642 -0.570 -1.133 1.00 0.02 C ATOM 337 C LEU A 24 -1.860 -1.617 -1.926 1.00 0.02 C ATOM 338 O LEU A 24 -0.663 -1.774 -1.724 1.00 0.02 O ATOM 339 CB LEU A 24 -3.267 -1.197 0.114 1.00 0.03 C ATOM 340 CG LEU A 24 -2.198 -1.365 1.214 1.00 0.07 C ATOM 341 CD1 LEU A 24 -2.178 -0.125 2.102 1.00 0.17 C ATOM 342 CD2 LEU A 24 -2.524 -2.594 2.065 1.00 0.28 C ATOM 0 H LEU A 24 -4.627 -0.323 -1.743 1.00 0.03 H new ATOM 0 HA LEU A 24 -1.962 0.220 -0.815 1.00 0.02 H new ATOM 0 HB2 LEU A 24 -4.080 -0.569 0.478 1.00 0.03 H new ATOM 0 HB3 LEU A 24 -3.700 -2.166 -0.134 1.00 0.03 H new ATOM 0 HG LEU A 24 -1.221 -1.495 0.748 1.00 0.07 H new ATOM 0 HD11 LEU A 24 -1.422 -0.246 2.878 1.00 0.17 H new ATOM 0 HD12 LEU A 24 -1.941 0.751 1.498 1.00 0.17 H new ATOM 0 HD13 LEU A 24 -3.156 0.007 2.565 1.00 0.17 H new ATOM 0 HD21 LEU A 24 -1.767 -2.710 2.841 1.00 0.28 H new ATOM 0 HD22 LEU A 24 -3.502 -2.467 2.528 1.00 0.28 H new ATOM 0 HD23 LEU A 24 -2.535 -3.482 1.433 1.00 0.28 H new ATOM 354 N ALA A 25 -2.548 -2.330 -2.827 1.00 0.02 N ATOM 355 CA ALA A 25 -1.928 -3.360 -3.644 1.00 0.03 C ATOM 356 C ALA A 25 -0.841 -2.754 -4.530 1.00 0.02 C ATOM 357 O ALA A 25 0.307 -3.180 -4.469 1.00 0.04 O ATOM 358 CB ALA A 25 -2.998 -4.046 -4.495 1.00 0.06 C ATOM 0 H ALA A 25 -3.545 -2.204 -3.003 1.00 0.02 H new ATOM 0 HA ALA A 25 -1.460 -4.101 -2.996 1.00 0.03 H new ATOM 0 HB1 ALA A 25 -2.535 -4.819 -5.108 1.00 0.06 H new ATOM 0 HB2 ALA A 25 -3.746 -4.499 -3.844 1.00 0.06 H new ATOM 0 HB3 ALA A 25 -3.477 -3.310 -5.140 1.00 0.06 H new ATOM 364 N VAL A 26 -1.203 -1.762 -5.356 1.00 0.05 N ATOM 365 CA VAL A 26 -0.244 -1.120 -6.257 1.00 0.06 C ATOM 366 C VAL A 26 0.865 -0.444 -5.447 1.00 0.06 C ATOM 367 O VAL A 26 2.036 -0.501 -5.822 1.00 0.07 O ATOM 368 CB VAL A 26 -0.964 -0.105 -7.169 1.00 0.08 C ATOM 369 CG1 VAL A 26 -2.011 -0.830 -8.019 1.00 0.11 C ATOM 370 CG2 VAL A 26 -1.651 0.989 -6.338 1.00 0.10 C ATOM 0 H VAL A 26 -2.151 -1.390 -5.416 1.00 0.05 H new ATOM 0 HA VAL A 26 0.212 -1.879 -6.893 1.00 0.06 H new ATOM 0 HB VAL A 26 -0.221 0.364 -7.814 1.00 0.08 H new ATOM 0 HG11 VAL A 26 -2.518 -0.111 -8.662 1.00 0.11 H new ATOM 0 HG12 VAL A 26 -1.521 -1.585 -8.634 1.00 0.11 H new ATOM 0 HG13 VAL A 26 -2.740 -1.311 -7.367 1.00 0.11 H new ATOM 0 HG21 VAL A 26 -2.151 1.692 -7.004 1.00 0.10 H new ATOM 0 HG22 VAL A 26 -2.385 0.534 -5.673 1.00 0.10 H new ATOM 0 HG23 VAL A 26 -0.905 1.519 -5.746 1.00 0.10 H new ATOM 380 N HIS A 27 0.491 0.194 -4.337 1.00 0.06 N ATOM 381 CA HIS A 27 1.435 0.883 -3.476 1.00 0.07 C ATOM 382 C HIS A 27 2.449 -0.112 -2.901 1.00 0.08 C ATOM 383 O HIS A 27 3.648 0.161 -2.884 1.00 0.12 O ATOM 384 CB HIS A 27 0.644 1.578 -2.368 1.00 0.08 C ATOM 385 CG HIS A 27 1.506 2.118 -1.271 1.00 0.08 C ATOM 386 ND1 HIS A 27 2.188 3.323 -1.370 1.00 0.15 N ATOM 387 CD2 HIS A 27 1.807 1.640 -0.029 1.00 0.04 C ATOM 388 CE1 HIS A 27 2.839 3.493 -0.204 1.00 0.14 C ATOM 389 NE2 HIS A 27 2.645 2.499 0.665 1.00 0.08 N ATOM 0 H HIS A 27 -0.476 0.244 -4.015 1.00 0.06 H new ATOM 0 HA HIS A 27 1.998 1.627 -4.040 1.00 0.07 H new ATOM 0 HB2 HIS A 27 0.067 2.395 -2.802 1.00 0.08 H new ATOM 0 HB3 HIS A 27 -0.070 0.872 -1.944 1.00 0.08 H new ATOM 0 HD2 HIS A 27 1.437 0.705 0.366 1.00 0.04 H new ATOM 0 HE1 HIS A 27 3.459 4.352 0.008 1.00 0.14 H new ATOM 0 HE2 HIS A 27 3.021 2.397 1.608 1.00 0.08 H new ATOM 397 N LYS A 28 1.961 -1.264 -2.431 1.00 0.06 N ATOM 398 CA LYS A 28 2.810 -2.296 -1.861 1.00 0.06 C ATOM 399 C LYS A 28 3.674 -2.920 -2.959 1.00 0.07 C ATOM 400 O LYS A 28 4.857 -3.172 -2.748 1.00 0.13 O ATOM 401 CB LYS A 28 1.924 -3.353 -1.182 1.00 0.05 C ATOM 402 CG LYS A 28 2.788 -4.384 -0.450 1.00 0.06 C ATOM 403 CD LYS A 28 3.326 -3.793 0.864 1.00 0.47 C ATOM 404 CE LYS A 28 4.832 -4.051 0.976 1.00 1.12 C ATOM 405 NZ LYS A 28 5.132 -5.495 0.986 1.00 0.24 N ATOM 0 H LYS A 28 0.969 -1.500 -2.438 1.00 0.06 H new ATOM 0 HA LYS A 28 3.477 -1.865 -1.114 1.00 0.06 H new ATOM 0 HB2 LYS A 28 1.247 -2.871 -0.477 1.00 0.05 H new ATOM 0 HB3 LYS A 28 1.305 -3.852 -1.928 1.00 0.05 H new ATOM 0 HG2 LYS A 28 2.201 -5.278 -0.241 1.00 0.06 H new ATOM 0 HG3 LYS A 28 3.619 -4.690 -1.086 1.00 0.06 H new ATOM 0 HD2 LYS A 28 3.129 -2.722 0.898 1.00 0.47 H new ATOM 0 HD3 LYS A 28 2.808 -4.240 1.713 1.00 0.47 H new ATOM 0 HE2 LYS A 28 5.347 -3.577 0.140 1.00 1.12 H new ATOM 0 HE3 LYS A 28 5.214 -3.592 1.888 1.00 1.12 H new ATOM 0 HZ1 LYS A 28 6.162 -5.636 0.960 1.00 0.24 H new ATOM 0 HZ2 LYS A 28 4.746 -5.924 1.851 1.00 0.24 H new ATOM 0 HZ3 LYS A 28 4.700 -5.945 0.154 1.00 0.24 H new ATOM 419 N HIS A 29 3.081 -3.161 -4.131 1.00 0.08 N ATOM 420 CA HIS A 29 3.800 -3.736 -5.256 1.00 0.08 C ATOM 421 C HIS A 29 4.991 -2.847 -5.610 1.00 0.07 C ATOM 422 O HIS A 29 6.078 -3.348 -5.891 1.00 0.12 O ATOM 423 CB HIS A 29 2.845 -3.878 -6.447 1.00 0.09 C ATOM 424 CG HIS A 29 3.486 -4.535 -7.644 1.00 0.32 C ATOM 425 ND1 HIS A 29 4.513 -5.467 -7.537 1.00 0.31 N ATOM 426 CD2 HIS A 29 3.260 -4.414 -8.992 1.00 1.27 C ATOM 427 CE1 HIS A 29 4.832 -5.839 -8.792 1.00 0.29 C ATOM 428 NE2 HIS A 29 4.102 -5.233 -9.729 1.00 1.27 N ATOM 0 H HIS A 29 2.098 -2.963 -4.320 1.00 0.08 H new ATOM 0 HA HIS A 29 4.177 -4.724 -4.994 1.00 0.08 H new ATOM 0 HB2 HIS A 29 1.977 -4.462 -6.141 1.00 0.09 H new ATOM 0 HB3 HIS A 29 2.481 -2.891 -6.733 1.00 0.09 H new ATOM 0 HD2 HIS A 29 2.517 -3.761 -9.426 1.00 1.27 H new ATOM 0 HE1 HIS A 29 5.605 -6.559 -9.017 1.00 0.29 H new ATOM 0 HE2 HIS A 29 4.151 -5.345 -10.742 1.00 1.27 H new ATOM 436 N LYS A 30 4.782 -1.523 -5.588 1.00 0.06 N ATOM 437 CA LYS A 30 5.838 -0.569 -5.886 1.00 0.08 C ATOM 438 C LYS A 30 7.009 -0.763 -4.918 1.00 0.08 C ATOM 439 O LYS A 30 8.163 -0.700 -5.330 1.00 0.13 O ATOM 440 CB LYS A 30 5.279 0.853 -5.788 1.00 0.11 C ATOM 441 CG LYS A 30 6.299 1.849 -6.352 1.00 0.11 C ATOM 442 CD LYS A 30 5.683 3.256 -6.431 1.00 0.17 C ATOM 443 CE LYS A 30 5.204 3.723 -5.048 1.00 2.60 C ATOM 444 NZ LYS A 30 6.265 3.584 -4.033 1.00 4.55 N ATOM 0 H LYS A 30 3.883 -1.095 -5.365 1.00 0.06 H new ATOM 0 HA LYS A 30 6.205 -0.733 -6.899 1.00 0.08 H new ATOM 0 HB2 LYS A 30 4.342 0.925 -6.341 1.00 0.11 H new ATOM 0 HB3 LYS A 30 5.056 1.096 -4.749 1.00 0.11 H new ATOM 0 HG2 LYS A 30 7.187 1.868 -5.720 1.00 0.11 H new ATOM 0 HG3 LYS A 30 6.620 1.529 -7.343 1.00 0.11 H new ATOM 0 HD2 LYS A 30 6.419 3.958 -6.822 1.00 0.17 H new ATOM 0 HD3 LYS A 30 4.845 3.252 -7.128 1.00 0.17 H new ATOM 0 HE2 LYS A 30 4.887 4.764 -5.104 1.00 2.60 H new ATOM 0 HE3 LYS A 30 4.333 3.140 -4.748 1.00 2.60 H new ATOM 0 HZ1 LYS A 30 6.009 4.131 -3.186 1.00 4.55 H new ATOM 0 HZ2 LYS A 30 6.372 2.581 -3.778 1.00 4.55 H new ATOM 0 HZ3 LYS A 30 7.163 3.941 -4.418 1.00 4.55 H new ATOM 458 N HIS A 31 6.710 -1.004 -3.632 1.00 0.06 N ATOM 459 CA HIS A 31 7.747 -1.225 -2.631 1.00 0.07 C ATOM 460 C HIS A 31 8.488 -2.522 -2.941 1.00 0.03 C ATOM 461 O HIS A 31 9.718 -2.552 -2.924 1.00 0.04 O ATOM 462 CB HIS A 31 7.123 -1.283 -1.235 1.00 0.12 C ATOM 463 CG HIS A 31 6.673 0.064 -0.742 1.00 0.19 C ATOM 464 ND1 HIS A 31 7.547 1.135 -0.598 1.00 0.18 N ATOM 465 CD2 HIS A 31 5.453 0.547 -0.342 1.00 0.28 C ATOM 466 CE1 HIS A 31 6.820 2.170 -0.137 1.00 0.27 C ATOM 467 NE2 HIS A 31 5.533 1.877 0.043 1.00 0.33 N ATOM 0 H HIS A 31 5.758 -1.049 -3.268 1.00 0.06 H new ATOM 0 HA HIS A 31 8.457 -0.399 -2.656 1.00 0.07 H new ATOM 0 HB2 HIS A 31 6.271 -1.962 -1.251 1.00 0.12 H new ATOM 0 HB3 HIS A 31 7.848 -1.698 -0.535 1.00 0.12 H new ATOM 0 HD1 HIS A 31 8.546 1.137 -0.802 1.00 0.18 H new ATOM 0 HD2 HIS A 31 4.544 -0.036 -0.329 1.00 0.28 H new ATOM 0 HE1 HIS A 31 7.240 3.144 0.067 1.00 0.27 H new ATOM 475 N GLU A 32 7.733 -3.593 -3.227 1.00 0.04 N ATOM 476 CA GLU A 32 8.320 -4.887 -3.562 1.00 0.10 C ATOM 477 C GLU A 32 9.299 -4.725 -4.726 1.00 0.14 C ATOM 478 O GLU A 32 10.386 -5.302 -4.709 1.00 0.21 O ATOM 479 CB GLU A 32 7.207 -5.883 -3.931 1.00 0.14 C ATOM 480 CG GLU A 32 7.079 -6.958 -2.845 1.00 0.12 C ATOM 481 CD GLU A 32 6.432 -6.396 -1.586 1.00 0.26 C ATOM 482 OE1 GLU A 32 7.185 -5.861 -0.742 1.00 0.63 O ATOM 483 OE2 GLU A 32 5.192 -6.513 -1.483 1.00 0.19 O ATOM 0 H GLU A 32 6.713 -3.582 -3.231 1.00 0.04 H new ATOM 0 HA GLU A 32 8.863 -5.273 -2.699 1.00 0.10 H new ATOM 0 HB2 GLU A 32 6.260 -5.356 -4.045 1.00 0.14 H new ATOM 0 HB3 GLU A 32 7.429 -6.349 -4.891 1.00 0.14 H new ATOM 0 HG2 GLU A 32 6.484 -7.790 -3.222 1.00 0.12 H new ATOM 0 HG3 GLU A 32 8.065 -7.354 -2.604 1.00 0.12 H new ATOM 490 N MET A 33 8.910 -3.935 -5.735 1.00 0.14 N ATOM 491 CA MET A 33 9.757 -3.691 -6.890 1.00 0.22 C ATOM 492 C MET A 33 10.911 -2.774 -6.491 1.00 0.47 C ATOM 493 O MET A 33 10.782 -1.551 -6.535 1.00 0.67 O ATOM 494 CB MET A 33 8.928 -3.068 -8.017 1.00 0.12 C ATOM 495 CG MET A 33 8.016 -4.128 -8.635 1.00 0.11 C ATOM 496 SD MET A 33 7.214 -3.607 -10.175 1.00 0.47 S ATOM 497 CE MET A 33 6.223 -2.231 -9.542 1.00 2.66 C ATOM 0 H MET A 33 8.010 -3.457 -5.767 1.00 0.14 H new ATOM 0 HA MET A 33 10.171 -4.633 -7.250 1.00 0.22 H new ATOM 0 HB2 MET A 33 8.331 -2.243 -7.628 1.00 0.12 H new ATOM 0 HB3 MET A 33 9.587 -2.653 -8.779 1.00 0.12 H new ATOM 0 HG2 MET A 33 8.601 -5.027 -8.829 1.00 0.11 H new ATOM 0 HG3 MET A 33 7.247 -4.398 -7.911 1.00 0.11 H new ATOM 0 HE1 MET A 33 5.539 -1.888 -10.318 1.00 2.66 H new ATOM 0 HE2 MET A 33 5.651 -2.563 -8.675 1.00 2.66 H new ATOM 0 HE3 MET A 33 6.881 -1.412 -9.250 1.00 2.66 H new ATOM 507 N THR A 34 12.040 -3.375 -6.102 1.00 1.08 N ATOM 508 CA THR A 34 13.223 -2.634 -5.690 1.00 1.38 C ATOM 509 C THR A 34 13.947 -2.083 -6.922 1.00 1.22 C ATOM 510 O THR A 34 15.068 -2.491 -7.222 1.00 2.87 O ATOM 511 CB THR A 34 14.135 -3.566 -4.878 1.00 1.88 C ATOM 512 OG1 THR A 34 14.192 -4.838 -5.500 1.00 4.19 O ATOM 513 CG2 THR A 34 13.580 -3.722 -3.460 1.00 1.04 C ATOM 0 H THR A 34 12.153 -4.388 -6.066 1.00 1.08 H new ATOM 0 HA THR A 34 12.939 -1.788 -5.064 1.00 1.38 H new ATOM 0 HB THR A 34 15.136 -3.137 -4.833 1.00 1.88 H new ATOM 0 HG1 THR A 34 14.724 -5.449 -4.948 1.00 4.19 H new ATOM 0 HG21 THR A 34 14.229 -4.384 -2.886 1.00 1.04 H new ATOM 0 HG22 THR A 34 13.538 -2.746 -2.976 1.00 1.04 H new ATOM 0 HG23 THR A 34 12.578 -4.148 -3.506 1.00 1.04 H new ATOM 521 N LEU A 35 13.292 -1.151 -7.633 1.00 1.27 N ATOM 522 CA LEU A 35 13.841 -0.538 -8.841 1.00 1.71 C ATOM 523 C LEU A 35 13.889 -1.565 -9.981 1.00 1.01 C ATOM 524 O LEU A 35 14.640 -1.396 -10.940 1.00 1.90 O ATOM 525 CB LEU A 35 15.240 0.034 -8.546 1.00 3.31 C ATOM 526 CG LEU A 35 15.522 1.241 -9.455 1.00 4.33 C ATOM 527 CD1 LEU A 35 14.881 2.500 -8.863 1.00 5.79 C ATOM 528 CD2 LEU A 35 17.034 1.448 -9.569 1.00 5.95 C ATOM 0 H LEU A 35 12.366 -0.805 -7.381 1.00 1.27 H new ATOM 0 HA LEU A 35 13.196 0.282 -9.156 1.00 1.71 H new ATOM 0 HB2 LEU A 35 15.305 0.334 -7.500 1.00 3.31 H new ATOM 0 HB3 LEU A 35 15.996 -0.735 -8.705 1.00 3.31 H new ATOM 0 HG LEU A 35 15.100 1.053 -10.442 1.00 4.33 H new ATOM 0 HD11 LEU A 35 15.085 3.352 -9.512 1.00 5.79 H new ATOM 0 HD12 LEU A 35 13.804 2.356 -8.781 1.00 5.79 H new ATOM 0 HD13 LEU A 35 15.298 2.690 -7.874 1.00 5.79 H new ATOM 0 HD21 LEU A 35 17.237 2.304 -10.213 1.00 5.95 H new ATOM 0 HD22 LEU A 35 17.452 1.632 -8.579 1.00 5.95 H new ATOM 0 HD23 LEU A 35 17.492 0.556 -9.996 1.00 5.95 H new ATOM 540 N LYS A 36 13.078 -2.628 -9.871 1.00 1.52 N ATOM 541 CA LYS A 36 13.008 -3.677 -10.878 1.00 3.53 C ATOM 542 C LYS A 36 11.842 -4.603 -10.546 1.00 5.66 C ATOM 543 O LYS A 36 11.388 -4.634 -9.404 1.00 6.63 O ATOM 544 CB LYS A 36 14.332 -4.462 -10.924 1.00 4.42 C ATOM 545 CG LYS A 36 14.664 -5.030 -9.537 1.00 5.36 C ATOM 546 CD LYS A 36 16.051 -5.682 -9.568 1.00 5.38 C ATOM 547 CE LYS A 36 16.592 -5.833 -8.141 1.00 6.79 C ATOM 548 NZ LYS A 36 15.622 -6.514 -7.266 1.00 9.20 N ATOM 0 H LYS A 36 12.455 -2.777 -9.077 1.00 1.52 H new ATOM 0 HA LYS A 36 12.848 -3.234 -11.861 1.00 3.53 H new ATOM 0 HB2 LYS A 36 14.256 -5.273 -11.648 1.00 4.42 H new ATOM 0 HB3 LYS A 36 15.138 -3.809 -11.260 1.00 4.42 H new ATOM 0 HG2 LYS A 36 14.641 -4.235 -8.792 1.00 5.36 H new ATOM 0 HG3 LYS A 36 13.913 -5.763 -9.244 1.00 5.36 H new ATOM 0 HD2 LYS A 36 15.992 -6.659 -10.049 1.00 5.38 H new ATOM 0 HD3 LYS A 36 16.734 -5.075 -10.162 1.00 5.38 H new ATOM 0 HE2 LYS A 36 17.524 -6.398 -8.162 1.00 6.79 H new ATOM 0 HE3 LYS A 36 16.824 -4.849 -7.733 1.00 6.79 H new ATOM 0 HZ1 LYS A 36 16.130 -7.110 -6.582 1.00 9.20 H new ATOM 0 HZ2 LYS A 36 15.058 -5.805 -6.755 1.00 9.20 H new ATOM 0 HZ3 LYS A 36 14.992 -7.108 -7.842 1.00 9.20 H new ATOM 562 N PHE A 37 11.361 -5.354 -11.541 1.00 7.45 N ATOM 563 CA PHE A 37 10.249 -6.276 -11.348 1.00 9.89 C ATOM 564 C PHE A 37 10.614 -7.323 -10.296 1.00 11.33 C ATOM 565 O PHE A 37 9.782 -7.681 -9.463 1.00 12.38 O ATOM 566 CB PHE A 37 9.904 -6.943 -12.680 1.00 11.50 C ATOM 567 CG PHE A 37 9.462 -5.959 -13.741 1.00 12.67 C ATOM 568 CD1 PHE A 37 8.196 -5.351 -13.651 1.00 13.31 C ATOM 569 CD2 PHE A 37 10.315 -5.647 -14.817 1.00 13.43 C ATOM 570 CE1 PHE A 37 7.784 -4.434 -14.633 1.00 14.48 C ATOM 571 CE2 PHE A 37 9.901 -4.729 -15.798 1.00 14.81 C ATOM 572 CZ PHE A 37 8.636 -4.123 -15.706 1.00 15.23 C ATOM 0 H PHE A 37 11.730 -5.338 -12.492 1.00 7.45 H new ATOM 0 HA PHE A 37 9.377 -5.727 -10.994 1.00 9.89 H new ATOM 0 HB2 PHE A 37 10.774 -7.491 -13.041 1.00 11.50 H new ATOM 0 HB3 PHE A 37 9.112 -7.674 -12.519 1.00 11.50 H new ATOM 0 HD1 PHE A 37 7.540 -5.589 -12.826 1.00 13.31 H new ATOM 0 HD2 PHE A 37 11.287 -6.113 -14.889 1.00 13.43 H new ATOM 0 HE1 PHE A 37 6.812 -3.968 -14.563 1.00 14.48 H new ATOM 0 HE2 PHE A 37 10.555 -4.489 -16.623 1.00 14.81 H new ATOM 0 HZ PHE A 37 8.319 -3.418 -16.460 1.00 15.23 H new ATOM 582 N GLY A 38 11.858 -7.810 -10.337 1.00 11.79 N ATOM 583 CA GLY A 38 12.336 -8.803 -9.394 1.00 13.89 C ATOM 584 C GLY A 38 13.859 -8.806 -9.385 1.00 14.23 C ATOM 585 O GLY A 38 14.418 -8.573 -10.480 1.00 13.16 O ATOM 586 OXT GLY A 38 14.409 -8.720 -8.266 1.00 15.64 O ATOM 0 H GLY A 38 12.553 -7.523 -11.026 1.00 11.79 H new ATOM 0 HA2 GLY A 38 11.957 -8.584 -8.396 1.00 13.89 H new ATOM 0 HA3 GLY A 38 11.962 -9.789 -9.668 1.00 13.89 H new TER 590 GLY A 38