USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 258 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 31 CYS SG : rot -56:sc= 0.374 USER MOD Set 1.2: A 34 CYS SG : rot -137:sc= -0.426 USER MOD Set 1.3: A 48 HIS : no HD1:sc= -2.06 K(o=-2.7,f=-5.8) USER MOD Set 1.4: A 50 CYS SG : rot -120:sc= -0.56 USER MOD Set 2.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.0082) USER MOD Set 3.1: A 18 CYS SG : rot 177:sc= 0.233 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.243 USER MOD Set 3.3: A 39 CYS SG : rot -131:sc= -0.0889 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -0.567 X(o=-0.67,f=-0.43) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -2.64! C(o=-2.6!,f=-4.4!) USER MOD Single : A 23 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.5) USER MOD Single : A 30 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.074) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.0016) USER MOD Single : A 40 SER OG : rot 180:sc= 0.128 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -117:sc= 1.46 (180deg=-0.442) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 3.299 6.158 -7.472 1.00 23.05 N ATOM 66 CA GLY A 15 3.860 6.979 -8.529 1.00 14.55 C ATOM 67 C GLY A 15 3.910 6.256 -9.860 1.00 12.51 C ATOM 68 O GLY A 15 3.993 5.029 -9.906 1.00 33.11 O ATOM 0 HA2 GLY A 15 3.266 7.887 -8.634 1.00 14.55 H new ATOM 0 HA3 GLY A 15 4.867 7.288 -8.249 1.00 14.55 H new ATOM 72 N LYS A 16 3.858 7.018 -10.947 1.00 53.23 N ATOM 73 CA LYS A 16 3.897 6.444 -12.287 1.00 23.11 C ATOM 74 C LYS A 16 5.264 6.657 -12.930 1.00 52.22 C ATOM 75 O LYS A 16 5.864 7.724 -12.797 1.00 1.10 O ATOM 76 CB LYS A 16 2.807 7.065 -13.163 1.00 11.02 C ATOM 77 CG LYS A 16 1.780 6.062 -13.658 1.00 72.24 C ATOM 78 CD LYS A 16 0.404 6.693 -13.795 1.00 4.11 C ATOM 79 CE LYS A 16 -0.584 6.096 -12.804 1.00 44.34 C ATOM 80 NZ LYS A 16 -1.988 6.210 -13.285 1.00 54.33 N ATOM 0 H LYS A 16 3.789 8.035 -10.926 1.00 53.23 H new ATOM 0 HA LYS A 16 3.718 5.372 -12.201 1.00 23.11 H new ATOM 0 HB2 LYS A 16 2.298 7.845 -12.597 1.00 11.02 H new ATOM 0 HB3 LYS A 16 3.274 7.548 -14.021 1.00 11.02 H new ATOM 0 HG2 LYS A 16 2.096 5.663 -14.622 1.00 72.24 H new ATOM 0 HG3 LYS A 16 1.728 5.221 -12.966 1.00 72.24 H new ATOM 0 HD2 LYS A 16 0.478 7.768 -13.634 1.00 4.11 H new ATOM 0 HD3 LYS A 16 0.035 6.548 -14.810 1.00 4.11 H new ATOM 0 HE2 LYS A 16 -0.341 5.047 -12.637 1.00 44.34 H new ATOM 0 HE3 LYS A 16 -0.487 6.603 -11.844 1.00 44.34 H new ATOM 0 HZ1 LYS A 16 -2.631 5.792 -12.582 1.00 54.33 H new ATOM 0 HZ2 LYS A 16 -2.228 7.213 -13.421 1.00 54.33 H new ATOM 0 HZ3 LYS A 16 -2.087 5.705 -14.189 1.00 54.33 H new ATOM 94 N HIS A 17 5.750 5.636 -13.629 1.00 54.33 N ATOM 95 CA HIS A 17 7.045 5.713 -14.295 1.00 50.44 C ATOM 96 C HIS A 17 6.890 6.216 -15.728 1.00 23.23 C ATOM 97 O HIS A 17 5.968 5.818 -16.440 1.00 64.43 O ATOM 98 CB HIS A 17 7.725 4.344 -14.294 1.00 4.24 C ATOM 99 CG HIS A 17 7.656 3.643 -12.972 1.00 62.31 C ATOM 100 ND1 HIS A 17 6.512 3.033 -12.503 1.00 12.23 N ATOM 101 CD2 HIS A 17 8.599 3.454 -12.019 1.00 51.33 C ATOM 102 CE1 HIS A 17 6.753 2.502 -11.318 1.00 22.25 C ATOM 103 NE2 HIS A 17 8.013 2.743 -11.002 1.00 32.25 N ATOM 0 H HIS A 17 5.266 4.746 -13.749 1.00 54.33 H new ATOM 0 HA HIS A 17 7.667 6.420 -13.745 1.00 50.44 H new ATOM 0 HB2 HIS A 17 7.260 3.716 -15.054 1.00 4.24 H new ATOM 0 HB3 HIS A 17 8.770 4.466 -14.577 1.00 4.24 H new ATOM 0 HD1 HIS A 17 5.619 2.997 -12.994 1.00 12.23 H new ATOM 0 HD2 HIS A 17 9.622 3.799 -12.053 1.00 51.33 H new ATOM 0 HE1 HIS A 17 6.041 1.963 -10.711 1.00 22.25 H new ATOM 111 N CYS A 18 7.798 7.093 -16.143 1.00 52.20 N ATOM 112 CA CYS A 18 7.762 7.652 -17.489 1.00 63.53 C ATOM 113 C CYS A 18 7.673 6.544 -18.535 1.00 55.13 C ATOM 114 O CYS A 18 8.200 5.449 -18.342 1.00 0.22 O ATOM 115 CB CYS A 18 9.005 8.507 -17.742 1.00 1.30 C ATOM 116 SG CYS A 18 8.873 9.600 -19.193 1.00 52.15 S ATOM 0 H CYS A 18 8.568 7.432 -15.566 1.00 52.20 H new ATOM 0 HA CYS A 18 6.874 8.279 -17.572 1.00 63.53 H new ATOM 0 HB2 CYS A 18 9.200 9.115 -16.859 1.00 1.30 H new ATOM 0 HB3 CYS A 18 9.865 7.850 -17.873 1.00 1.30 H new ATOM 0 HG CYS A 18 9.945 10.329 -19.286 1.00 52.15 H new ATOM 121 N ALA A 19 7.001 6.838 -19.644 1.00 32.12 N ATOM 122 CA ALA A 19 6.844 5.869 -20.721 1.00 73.23 C ATOM 123 C ALA A 19 7.855 6.118 -21.835 1.00 54.04 C ATOM 124 O ALA A 19 7.705 5.610 -22.947 1.00 44.52 O ATOM 125 CB ALA A 19 5.426 5.917 -21.272 1.00 21.12 C ATOM 0 H ALA A 19 6.557 7.739 -19.819 1.00 32.12 H new ATOM 0 HA ALA A 19 7.030 4.876 -20.313 1.00 73.23 H new ATOM 0 HB1 ALA A 19 5.323 5.188 -22.076 1.00 21.12 H new ATOM 0 HB2 ALA A 19 4.718 5.682 -20.477 1.00 21.12 H new ATOM 0 HB3 ALA A 19 5.219 6.915 -21.659 1.00 21.12 H new ATOM 131 N TYR A 20 8.882 6.902 -21.531 1.00 4.44 N ATOM 132 CA TYR A 20 9.917 7.221 -22.508 1.00 15.43 C ATOM 133 C TYR A 20 11.307 7.004 -21.920 1.00 4.24 C ATOM 134 O TYR A 20 12.208 6.501 -22.592 1.00 74.14 O ATOM 135 CB TYR A 20 9.771 8.669 -22.981 1.00 62.53 C ATOM 136 CG TYR A 20 10.314 8.908 -24.372 1.00 60.11 C ATOM 137 CD1 TYR A 20 11.225 9.928 -24.617 1.00 50.22 C ATOM 138 CD2 TYR A 20 9.916 8.115 -25.441 1.00 35.10 C ATOM 139 CE1 TYR A 20 11.723 10.151 -25.886 1.00 42.23 C ATOM 140 CE2 TYR A 20 10.410 8.330 -26.713 1.00 34.30 C ATOM 141 CZ TYR A 20 11.313 9.349 -26.931 1.00 11.13 C ATOM 142 OH TYR A 20 11.806 9.567 -28.197 1.00 4.24 O ATOM 0 H TYR A 20 9.021 7.329 -20.615 1.00 4.44 H new ATOM 0 HA TYR A 20 9.795 6.553 -23.360 1.00 15.43 H new ATOM 0 HB2 TYR A 20 8.717 8.945 -22.959 1.00 62.53 H new ATOM 0 HB3 TYR A 20 10.287 9.325 -22.280 1.00 62.53 H new ATOM 0 HD1 TYR A 20 11.549 10.557 -23.801 1.00 50.22 H new ATOM 0 HD2 TYR A 20 9.208 7.317 -25.275 1.00 35.10 H new ATOM 0 HE1 TYR A 20 12.430 10.949 -26.059 1.00 42.23 H new ATOM 0 HE2 TYR A 20 10.091 7.703 -27.532 1.00 34.30 H new ATOM 0 HH TYR A 20 11.417 8.915 -28.816 1.00 4.24 H new ATOM 152 N CYS A 21 11.475 7.387 -20.658 1.00 45.13 N ATOM 153 CA CYS A 21 12.755 7.235 -19.977 1.00 2.34 C ATOM 154 C CYS A 21 12.632 6.276 -18.796 1.00 43.21 C ATOM 155 O CYS A 21 13.635 5.811 -18.254 1.00 70.44 O ATOM 156 CB CYS A 21 13.263 8.595 -19.493 1.00 24.24 C ATOM 157 SG CYS A 21 12.485 9.174 -17.951 1.00 31.54 S ATOM 0 H CYS A 21 10.740 7.805 -20.087 1.00 45.13 H new ATOM 0 HA CYS A 21 13.470 6.819 -20.687 1.00 2.34 H new ATOM 0 HB2 CYS A 21 14.341 8.536 -19.343 1.00 24.24 H new ATOM 0 HB3 CYS A 21 13.090 9.335 -20.275 1.00 24.24 H new ATOM 0 HG CYS A 21 12.981 10.330 -17.622 1.00 31.54 H new ATOM 162 N ARG A 22 11.396 5.986 -18.403 1.00 64.52 N ATOM 163 CA ARG A 22 11.142 5.083 -17.287 1.00 11.01 C ATOM 164 C ARG A 22 11.719 5.645 -15.991 1.00 12.21 C ATOM 165 O ARG A 22 12.656 5.085 -15.424 1.00 22.22 O ATOM 166 CB ARG A 22 11.743 3.705 -17.570 1.00 4.21 C ATOM 167 CG ARG A 22 11.269 3.090 -18.876 1.00 41.34 C ATOM 168 CD ARG A 22 10.051 2.205 -18.666 1.00 13.14 C ATOM 169 NE ARG A 22 10.420 0.810 -18.439 1.00 41.34 N ATOM 170 CZ ARG A 22 10.815 -0.011 -19.406 1.00 35.43 C ATOM 171 NH1 ARG A 22 10.891 0.420 -20.657 1.00 73.31 N ATOM 172 NH2 ARG A 22 11.134 -1.267 -19.121 1.00 22.42 N ATOM 0 H ARG A 22 10.555 6.363 -18.841 1.00 64.52 H new ATOM 0 HA ARG A 22 10.063 4.984 -17.171 1.00 11.01 H new ATOM 0 HB2 ARG A 22 12.830 3.789 -17.591 1.00 4.21 H new ATOM 0 HB3 ARG A 22 11.492 3.033 -16.749 1.00 4.21 H new ATOM 0 HG2 ARG A 22 11.027 3.882 -19.585 1.00 41.34 H new ATOM 0 HG3 ARG A 22 12.075 2.503 -19.316 1.00 41.34 H new ATOM 0 HD2 ARG A 22 9.479 2.572 -17.814 1.00 13.14 H new ATOM 0 HD3 ARG A 22 9.401 2.271 -19.538 1.00 13.14 H new ATOM 0 HE ARG A 22 10.372 0.447 -17.487 1.00 41.34 H new ATOM 0 HH11 ARG A 22 10.646 1.385 -20.880 1.00 73.31 H new ATOM 0 HH12 ARG A 22 11.195 -0.213 -21.397 1.00 73.31 H new ATOM 0 HH21 ARG A 22 11.076 -1.602 -18.159 1.00 22.42 H new ATOM 0 HH22 ARG A 22 11.437 -1.897 -19.863 1.00 22.42 H new ATOM 186 N GLN A 23 11.152 6.755 -15.530 1.00 1.54 N ATOM 187 CA GLN A 23 11.611 7.394 -14.302 1.00 24.54 C ATOM 188 C GLN A 23 10.496 7.441 -13.263 1.00 13.51 C ATOM 189 O GLN A 23 9.463 8.079 -13.474 1.00 42.03 O ATOM 190 CB GLN A 23 12.113 8.809 -14.594 1.00 62.40 C ATOM 191 CG GLN A 23 12.395 9.625 -13.343 1.00 23.21 C ATOM 192 CD GLN A 23 13.647 10.470 -13.468 1.00 3.52 C ATOM 193 OE1 GLN A 23 14.673 10.011 -13.972 1.00 13.43 O ATOM 194 NE2 GLN A 23 13.570 11.714 -13.008 1.00 63.04 N ATOM 0 H GLN A 23 10.374 7.230 -15.988 1.00 1.54 H new ATOM 0 HA GLN A 23 12.433 6.801 -13.900 1.00 24.54 H new ATOM 0 HB2 GLN A 23 13.024 8.747 -15.190 1.00 62.40 H new ATOM 0 HB3 GLN A 23 11.371 9.331 -15.199 1.00 62.40 H new ATOM 0 HG2 GLN A 23 11.543 10.273 -13.137 1.00 23.21 H new ATOM 0 HG3 GLN A 23 12.498 8.953 -12.491 1.00 23.21 H new ATOM 0 HE21 GLN A 23 12.700 12.053 -12.598 1.00 63.04 H new ATOM 0 HE22 GLN A 23 14.381 12.330 -13.065 1.00 63.04 H new ATOM 203 N LEU A 24 10.710 6.763 -12.141 1.00 15.53 N ATOM 204 CA LEU A 24 9.721 6.728 -11.068 1.00 45.20 C ATOM 205 C LEU A 24 9.505 8.119 -10.482 1.00 14.55 C ATOM 206 O LEU A 24 10.364 8.647 -9.775 1.00 33.01 O ATOM 207 CB LEU A 24 10.168 5.763 -9.969 1.00 35.34 C ATOM 208 CG LEU A 24 9.347 5.789 -8.678 1.00 42.45 C ATOM 209 CD1 LEU A 24 8.650 4.455 -8.462 1.00 12.43 C ATOM 210 CD2 LEU A 24 10.234 6.129 -7.489 1.00 41.05 C ATOM 0 H LEU A 24 11.559 6.230 -11.950 1.00 15.53 H new ATOM 0 HA LEU A 24 8.777 6.380 -11.487 1.00 45.20 H new ATOM 0 HB2 LEU A 24 10.144 4.750 -10.371 1.00 35.34 H new ATOM 0 HB3 LEU A 24 11.206 5.983 -9.720 1.00 35.34 H new ATOM 0 HG LEU A 24 8.585 6.563 -8.770 1.00 42.45 H new ATOM 0 HD11 LEU A 24 8.071 4.492 -7.539 1.00 12.43 H new ATOM 0 HD12 LEU A 24 7.984 4.253 -9.301 1.00 12.43 H new ATOM 0 HD13 LEU A 24 9.395 3.663 -8.391 1.00 12.43 H new ATOM 0 HD21 LEU A 24 9.634 6.143 -6.579 1.00 41.05 H new ATOM 0 HD22 LEU A 24 11.019 5.379 -7.394 1.00 41.05 H new ATOM 0 HD23 LEU A 24 10.686 7.109 -7.641 1.00 41.05 H new ATOM 222 N ASP A 25 8.351 8.707 -10.778 1.00 14.24 N ATOM 223 CA ASP A 25 8.019 10.036 -10.277 1.00 52.11 C ATOM 224 C ASP A 25 6.780 9.988 -9.388 1.00 5.25 C ATOM 225 O ASP A 25 5.965 9.072 -9.490 1.00 73.31 O ATOM 226 CB ASP A 25 7.788 11.000 -11.442 1.00 4.32 C ATOM 227 CG ASP A 25 8.838 12.092 -11.506 1.00 11.54 C ATOM 228 OD1 ASP A 25 8.456 13.277 -11.615 1.00 23.21 O ATOM 229 OD2 ASP A 25 10.041 11.763 -11.445 1.00 53.14 O ATOM 0 H ASP A 25 7.630 8.284 -11.362 1.00 14.24 H new ATOM 0 HA ASP A 25 8.859 10.393 -9.681 1.00 52.11 H new ATOM 0 HB2 ASP A 25 7.791 10.442 -12.378 1.00 4.32 H new ATOM 0 HB3 ASP A 25 6.802 11.453 -11.345 1.00 4.32 H new ATOM 234 N PHE A 26 6.647 10.981 -8.514 1.00 21.52 N ATOM 235 CA PHE A 26 5.509 11.051 -7.604 1.00 63.43 C ATOM 236 C PHE A 26 4.326 11.751 -8.266 1.00 62.13 C ATOM 237 O PHE A 26 3.174 11.355 -8.084 1.00 62.44 O ATOM 238 CB PHE A 26 5.900 11.787 -6.321 1.00 54.12 C ATOM 239 CG PHE A 26 7.199 11.317 -5.732 1.00 13.12 C ATOM 240 CD1 PHE A 26 8.404 11.835 -6.177 1.00 2.34 C ATOM 241 CD2 PHE A 26 7.214 10.357 -4.733 1.00 63.31 C ATOM 242 CE1 PHE A 26 9.602 11.405 -5.636 1.00 55.31 C ATOM 243 CE2 PHE A 26 8.408 9.923 -4.189 1.00 3.34 C ATOM 244 CZ PHE A 26 9.603 10.447 -4.641 1.00 44.25 C ATOM 0 H PHE A 26 7.313 11.748 -8.417 1.00 21.52 H new ATOM 0 HA PHE A 26 5.212 10.033 -7.354 1.00 63.43 H new ATOM 0 HB2 PHE A 26 5.971 12.854 -6.531 1.00 54.12 H new ATOM 0 HB3 PHE A 26 5.108 11.659 -5.583 1.00 54.12 H new ATOM 0 HD1 PHE A 26 8.408 12.583 -6.956 1.00 2.34 H new ATOM 0 HD2 PHE A 26 6.283 9.943 -4.376 1.00 63.31 H new ATOM 0 HE1 PHE A 26 10.535 11.817 -5.991 1.00 55.31 H new ATOM 0 HE2 PHE A 26 8.406 9.174 -3.411 1.00 3.34 H new ATOM 0 HZ PHE A 26 10.537 10.108 -4.217 1.00 44.25 H new ATOM 254 N LEU A 27 4.619 12.794 -9.034 1.00 53.55 N ATOM 255 CA LEU A 27 3.580 13.552 -9.724 1.00 60.22 C ATOM 256 C LEU A 27 3.650 13.324 -11.231 1.00 13.32 C ATOM 257 O LEU A 27 4.230 14.114 -11.976 1.00 73.25 O ATOM 258 CB LEU A 27 3.719 15.044 -9.415 1.00 73.42 C ATOM 259 CG LEU A 27 2.671 15.634 -8.471 1.00 31.43 C ATOM 260 CD1 LEU A 27 3.186 16.917 -7.837 1.00 73.31 C ATOM 261 CD2 LEU A 27 1.367 15.889 -9.213 1.00 63.11 C ATOM 0 H LEU A 27 5.567 13.135 -9.195 1.00 53.55 H new ATOM 0 HA LEU A 27 2.611 13.202 -9.367 1.00 60.22 H new ATOM 0 HB2 LEU A 27 4.705 15.215 -8.983 1.00 73.42 H new ATOM 0 HB3 LEU A 27 3.683 15.594 -10.355 1.00 73.42 H new ATOM 0 HG LEU A 27 2.478 14.913 -7.677 1.00 31.43 H new ATOM 0 HD11 LEU A 27 2.427 17.323 -7.168 1.00 73.31 H new ATOM 0 HD12 LEU A 27 4.092 16.704 -7.270 1.00 73.31 H new ATOM 0 HD13 LEU A 27 3.408 17.645 -8.617 1.00 73.31 H new ATOM 0 HD21 LEU A 27 0.633 16.309 -8.525 1.00 63.11 H new ATOM 0 HD22 LEU A 27 1.543 16.591 -10.028 1.00 63.11 H new ATOM 0 HD23 LEU A 27 0.989 14.950 -9.618 1.00 63.11 H new ATOM 273 N PRO A 28 3.043 12.220 -11.692 1.00 0.35 N ATOM 274 CA PRO A 28 3.020 11.865 -13.113 1.00 71.44 C ATOM 275 C PRO A 28 2.144 12.806 -13.932 1.00 51.44 C ATOM 276 O PRO A 28 0.992 13.062 -13.581 1.00 1.34 O ATOM 277 CB PRO A 28 2.433 10.451 -13.116 1.00 21.21 C ATOM 278 CG PRO A 28 1.622 10.375 -11.869 1.00 12.23 C ATOM 279 CD PRO A 28 2.332 11.235 -10.860 1.00 24.42 C ATOM 0 HA PRO A 28 4.009 11.932 -13.565 1.00 71.44 H new ATOM 0 HB2 PRO A 28 1.818 10.280 -13.999 1.00 21.21 H new ATOM 0 HB3 PRO A 28 3.219 9.696 -13.124 1.00 21.21 H new ATOM 0 HG2 PRO A 28 0.607 10.733 -12.041 1.00 12.23 H new ATOM 0 HG3 PRO A 28 1.542 9.346 -11.518 1.00 12.23 H new ATOM 0 HD2 PRO A 28 1.631 11.716 -10.178 1.00 24.42 H new ATOM 0 HD3 PRO A 28 3.022 10.652 -10.249 1.00 24.42 H new ATOM 287 N PHE A 29 2.696 13.319 -15.027 1.00 5.53 N ATOM 288 CA PHE A 29 1.965 14.234 -15.896 1.00 20.22 C ATOM 289 C PHE A 29 1.106 13.464 -16.895 1.00 12.32 C ATOM 290 O PHE A 29 1.620 12.858 -17.835 1.00 71.32 O ATOM 291 CB PHE A 29 2.938 15.150 -16.642 1.00 35.13 C ATOM 292 CG PHE A 29 3.306 16.386 -15.872 1.00 42.14 C ATOM 293 CD1 PHE A 29 2.618 17.572 -16.071 1.00 4.42 C ATOM 294 CD2 PHE A 29 4.341 16.362 -14.951 1.00 60.13 C ATOM 295 CE1 PHE A 29 2.955 18.712 -15.364 1.00 71.22 C ATOM 296 CE2 PHE A 29 4.682 17.498 -14.242 1.00 33.14 C ATOM 297 CZ PHE A 29 3.989 18.675 -14.449 1.00 73.52 C ATOM 0 H PHE A 29 3.648 13.116 -15.334 1.00 5.53 H new ATOM 0 HA PHE A 29 1.310 14.843 -15.273 1.00 20.22 H new ATOM 0 HB2 PHE A 29 3.845 14.592 -16.873 1.00 35.13 H new ATOM 0 HB3 PHE A 29 2.493 15.443 -17.593 1.00 35.13 H new ATOM 0 HD1 PHE A 29 1.809 17.607 -16.786 1.00 4.42 H new ATOM 0 HD2 PHE A 29 4.887 15.445 -14.785 1.00 60.13 H new ATOM 0 HE1 PHE A 29 2.410 19.630 -15.527 1.00 71.22 H new ATOM 0 HE2 PHE A 29 5.490 17.466 -13.526 1.00 33.14 H new ATOM 0 HZ PHE A 29 4.255 19.564 -13.897 1.00 73.52 H new ATOM 307 N HIS A 30 -0.206 13.493 -16.683 1.00 52.25 N ATOM 308 CA HIS A 30 -1.138 12.799 -17.565 1.00 30.31 C ATOM 309 C HIS A 30 -1.456 13.645 -18.794 1.00 74.30 C ATOM 310 O HIS A 30 -1.941 14.770 -18.677 1.00 55.51 O ATOM 311 CB HIS A 30 -2.427 12.462 -16.815 1.00 74.03 C ATOM 312 CG HIS A 30 -3.492 11.874 -17.689 1.00 71.21 C ATOM 313 ND1 HIS A 30 -3.780 10.526 -17.720 1.00 74.33 N ATOM 314 CD2 HIS A 30 -4.341 12.459 -18.566 1.00 33.02 C ATOM 315 CE1 HIS A 30 -4.760 10.307 -18.580 1.00 24.14 C ATOM 316 NE2 HIS A 30 -5.118 11.464 -19.106 1.00 73.10 N ATOM 0 H HIS A 30 -0.648 13.989 -15.909 1.00 52.25 H new ATOM 0 HA HIS A 30 -0.666 11.874 -17.896 1.00 30.31 H new ATOM 0 HB2 HIS A 30 -2.198 11.760 -16.013 1.00 74.03 H new ATOM 0 HB3 HIS A 30 -2.812 13.367 -16.346 1.00 74.03 H new ATOM 0 HD2 HIS A 30 -4.397 13.512 -18.798 1.00 33.02 H new ATOM 0 HE1 HIS A 30 -5.194 9.346 -18.813 1.00 24.14 H new ATOM 0 HE2 HIS A 30 -5.853 11.597 -19.801 1.00 73.10 H new ATOM 324 N CYS A 31 -1.180 13.096 -19.972 1.00 64.30 N ATOM 325 CA CYS A 31 -1.435 13.799 -21.223 1.00 41.31 C ATOM 326 C CYS A 31 -2.875 13.587 -21.682 1.00 45.35 C ATOM 327 O CYS A 31 -3.357 12.456 -21.745 1.00 42.54 O ATOM 328 CB CYS A 31 -0.467 13.322 -22.307 1.00 45.54 C ATOM 329 SG CYS A 31 0.072 14.633 -23.452 1.00 52.31 S ATOM 0 H CYS A 31 -0.779 12.165 -20.086 1.00 64.30 H new ATOM 0 HA CYS A 31 -1.280 14.864 -21.051 1.00 41.31 H new ATOM 0 HB2 CYS A 31 0.411 12.888 -21.829 1.00 45.54 H new ATOM 0 HB3 CYS A 31 -0.944 12.527 -22.880 1.00 45.54 H new ATOM 0 HG CYS A 31 -0.969 15.185 -24.001 1.00 52.31 H new ATOM 334 N SER A 32 -3.555 14.683 -22.003 1.00 12.24 N ATOM 335 CA SER A 32 -4.941 14.618 -22.453 1.00 4.42 C ATOM 336 C SER A 32 -5.014 14.553 -23.975 1.00 75.33 C ATOM 337 O SER A 32 -6.049 14.852 -24.572 1.00 33.23 O ATOM 338 CB SER A 32 -5.721 15.832 -21.945 1.00 34.01 C ATOM 339 OG SER A 32 -6.786 15.435 -21.098 1.00 11.41 O ATOM 0 H SER A 32 -3.169 15.626 -21.960 1.00 12.24 H new ATOM 0 HA SER A 32 -5.388 13.711 -22.046 1.00 4.42 H new ATOM 0 HB2 SER A 32 -5.050 16.499 -21.403 1.00 34.01 H new ATOM 0 HB3 SER A 32 -6.115 16.395 -22.791 1.00 34.01 H new ATOM 0 HG SER A 32 -7.268 16.229 -20.785 1.00 11.41 H new ATOM 345 N PHE A 33 -3.909 14.159 -24.599 1.00 22.05 N ATOM 346 CA PHE A 33 -3.846 14.054 -26.052 1.00 13.53 C ATOM 347 C PHE A 33 -3.561 12.619 -26.482 1.00 31.51 C ATOM 348 O PHE A 33 -4.225 12.080 -27.369 1.00 2.43 O ATOM 349 CB PHE A 33 -2.768 14.988 -26.606 1.00 12.45 C ATOM 350 CG PHE A 33 -2.743 16.335 -25.942 1.00 13.44 C ATOM 351 CD1 PHE A 33 -3.922 17.015 -25.680 1.00 2.25 C ATOM 352 CD2 PHE A 33 -1.541 16.922 -25.580 1.00 52.11 C ATOM 353 CE1 PHE A 33 -3.902 18.255 -25.068 1.00 74.13 C ATOM 354 CE2 PHE A 33 -1.516 18.161 -24.968 1.00 44.13 C ATOM 355 CZ PHE A 33 -2.698 18.829 -24.713 1.00 65.12 C ATOM 0 H PHE A 33 -3.044 13.907 -24.121 1.00 22.05 H new ATOM 0 HA PHE A 33 -4.815 14.349 -26.455 1.00 13.53 H new ATOM 0 HB2 PHE A 33 -1.793 14.515 -26.487 1.00 12.45 H new ATOM 0 HB3 PHE A 33 -2.929 15.122 -27.676 1.00 12.45 H new ATOM 0 HD1 PHE A 33 -4.867 16.571 -25.957 1.00 2.25 H new ATOM 0 HD2 PHE A 33 -0.613 16.406 -25.778 1.00 52.11 H new ATOM 0 HE1 PHE A 33 -4.828 18.774 -24.868 1.00 74.13 H new ATOM 0 HE2 PHE A 33 -0.573 18.607 -24.689 1.00 44.13 H new ATOM 0 HZ PHE A 33 -2.680 19.798 -24.237 1.00 65.12 H new ATOM 365 N CYS A 34 -2.569 12.003 -25.848 1.00 3.33 N ATOM 366 CA CYS A 34 -2.193 10.631 -26.164 1.00 32.53 C ATOM 367 C CYS A 34 -2.647 9.675 -25.064 1.00 14.33 C ATOM 368 O CYS A 34 -2.694 8.462 -25.262 1.00 11.15 O ATOM 369 CB CYS A 34 -0.679 10.525 -26.353 1.00 23.40 C ATOM 370 SG CYS A 34 0.288 10.963 -24.873 1.00 1.34 S ATOM 0 H CYS A 34 -2.010 12.434 -25.111 1.00 3.33 H new ATOM 0 HA CYS A 34 -2.689 10.350 -27.093 1.00 32.53 H new ATOM 0 HB2 CYS A 34 -0.431 9.505 -26.647 1.00 23.40 H new ATOM 0 HB3 CYS A 34 -0.380 11.175 -27.175 1.00 23.40 H new ATOM 0 HG CYS A 34 1.302 11.698 -25.219 1.00 1.34 H new ATOM 375 N ASN A 35 -2.981 10.233 -23.904 1.00 73.23 N ATOM 376 CA ASN A 35 -3.432 9.431 -22.772 1.00 43.04 C ATOM 377 C ASN A 35 -2.297 8.564 -22.234 1.00 75.14 C ATOM 378 O ASN A 35 -2.394 7.337 -22.221 1.00 51.32 O ATOM 379 CB ASN A 35 -4.612 8.549 -23.183 1.00 73.11 C ATOM 380 CG ASN A 35 -5.573 8.298 -22.037 1.00 12.41 C ATOM 381 OD1 ASN A 35 -5.357 7.409 -21.214 1.00 22.11 O ATOM 382 ND2 ASN A 35 -6.642 9.084 -21.979 1.00 12.22 N ATOM 0 H ASN A 35 -2.948 11.236 -23.724 1.00 73.23 H new ATOM 0 HA ASN A 35 -3.753 10.110 -21.982 1.00 43.04 H new ATOM 0 HB2 ASN A 35 -5.148 9.023 -24.005 1.00 73.11 H new ATOM 0 HB3 ASN A 35 -4.237 7.595 -23.555 1.00 73.11 H new ATOM 0 HD21 ASN A 35 -7.324 8.963 -21.230 1.00 12.22 H new ATOM 0 HD22 ASN A 35 -6.781 9.809 -22.683 1.00 12.22 H new ATOM 389 N GLU A 36 -1.224 9.211 -21.791 1.00 50.05 N ATOM 390 CA GLU A 36 -0.072 8.498 -21.253 1.00 4.43 C ATOM 391 C GLU A 36 0.595 9.304 -20.141 1.00 65.15 C ATOM 392 O GLU A 36 0.503 10.531 -20.109 1.00 3.22 O ATOM 393 CB GLU A 36 0.940 8.206 -22.363 1.00 32.30 C ATOM 394 CG GLU A 36 0.509 7.090 -23.300 1.00 53.24 C ATOM 395 CD GLU A 36 1.618 6.091 -23.568 1.00 11.44 C ATOM 396 OE1 GLU A 36 1.813 5.185 -22.731 1.00 23.11 O ATOM 397 OE2 GLU A 36 2.290 6.216 -24.612 1.00 45.12 O ATOM 0 H GLU A 36 -1.129 10.227 -21.794 1.00 50.05 H new ATOM 0 HA GLU A 36 -0.424 7.555 -20.835 1.00 4.43 H new ATOM 0 HB2 GLU A 36 1.102 9.114 -22.943 1.00 32.30 H new ATOM 0 HB3 GLU A 36 1.896 7.941 -21.911 1.00 32.30 H new ATOM 0 HG2 GLU A 36 -0.347 6.570 -22.870 1.00 53.24 H new ATOM 0 HG3 GLU A 36 0.178 7.522 -24.245 1.00 53.24 H new ATOM 404 N ASP A 37 1.266 8.604 -19.233 1.00 3.50 N ATOM 405 CA ASP A 37 1.950 9.253 -18.120 1.00 14.30 C ATOM 406 C ASP A 37 3.435 9.428 -18.422 1.00 32.14 C ATOM 407 O ASP A 37 4.063 8.557 -19.023 1.00 64.30 O ATOM 408 CB ASP A 37 1.769 8.439 -16.838 1.00 61.42 C ATOM 409 CG ASP A 37 0.375 8.572 -16.259 1.00 15.32 C ATOM 410 OD1 ASP A 37 0.188 9.405 -15.347 1.00 53.31 O ATOM 411 OD2 ASP A 37 -0.530 7.845 -16.718 1.00 33.52 O ATOM 0 H ASP A 37 1.351 7.588 -19.246 1.00 3.50 H new ATOM 0 HA ASP A 37 1.508 10.240 -17.980 1.00 14.30 H new ATOM 0 HB2 ASP A 37 1.974 7.389 -17.046 1.00 61.42 H new ATOM 0 HB3 ASP A 37 2.499 8.766 -16.098 1.00 61.42 H new ATOM 416 N PHE A 38 3.990 10.560 -18.001 1.00 33.32 N ATOM 417 CA PHE A 38 5.401 10.850 -18.228 1.00 33.23 C ATOM 418 C PHE A 38 5.957 11.742 -17.122 1.00 23.44 C ATOM 419 O PHE A 38 5.306 12.693 -16.689 1.00 22.13 O ATOM 420 CB PHE A 38 5.592 11.525 -19.587 1.00 63.24 C ATOM 421 CG PHE A 38 5.011 10.744 -20.731 1.00 65.14 C ATOM 422 CD1 PHE A 38 5.681 9.647 -21.250 1.00 2.41 C ATOM 423 CD2 PHE A 38 3.796 11.107 -21.289 1.00 31.13 C ATOM 424 CE1 PHE A 38 5.149 8.926 -22.302 1.00 43.44 C ATOM 425 CE2 PHE A 38 3.259 10.389 -22.341 1.00 11.51 C ATOM 426 CZ PHE A 38 3.937 9.299 -22.849 1.00 70.32 C ATOM 0 H PHE A 38 3.484 11.291 -17.501 1.00 33.32 H new ATOM 0 HA PHE A 38 5.947 9.906 -18.219 1.00 33.23 H new ATOM 0 HB2 PHE A 38 5.132 12.513 -19.561 1.00 63.24 H new ATOM 0 HB3 PHE A 38 6.657 11.674 -19.763 1.00 63.24 H new ATOM 0 HD1 PHE A 38 6.630 9.352 -20.827 1.00 2.41 H new ATOM 0 HD2 PHE A 38 3.262 11.961 -20.898 1.00 31.13 H new ATOM 0 HE1 PHE A 38 5.680 8.072 -22.696 1.00 43.44 H new ATOM 0 HE2 PHE A 38 2.310 10.681 -22.765 1.00 11.51 H new ATOM 0 HZ PHE A 38 3.520 8.739 -23.673 1.00 70.32 H new ATOM 436 N CYS A 39 7.166 11.427 -16.668 1.00 31.31 N ATOM 437 CA CYS A 39 7.811 12.197 -15.612 1.00 5.01 C ATOM 438 C CYS A 39 7.778 13.689 -15.929 1.00 50.30 C ATOM 439 O CYS A 39 7.640 14.086 -17.086 1.00 64.43 O ATOM 440 CB CYS A 39 9.259 11.736 -15.428 1.00 14.05 C ATOM 441 SG CYS A 39 10.399 12.334 -16.716 1.00 4.34 S ATOM 0 H CYS A 39 7.719 10.643 -17.016 1.00 31.31 H new ATOM 0 HA CYS A 39 7.262 12.028 -14.686 1.00 5.01 H new ATOM 0 HB2 CYS A 39 9.616 12.075 -14.456 1.00 14.05 H new ATOM 0 HB3 CYS A 39 9.283 10.646 -15.414 1.00 14.05 H new ATOM 0 HG CYS A 39 11.097 11.338 -17.174 1.00 4.34 H new ATOM 446 N SER A 40 7.905 14.512 -14.893 1.00 20.13 N ATOM 447 CA SER A 40 7.886 15.960 -15.060 1.00 12.44 C ATOM 448 C SER A 40 8.907 16.400 -16.104 1.00 3.52 C ATOM 449 O SER A 40 8.670 17.339 -16.863 1.00 2.34 O ATOM 450 CB SER A 40 8.173 16.652 -13.726 1.00 13.53 C ATOM 451 OG SER A 40 7.869 15.802 -12.634 1.00 31.41 O ATOM 0 H SER A 40 8.022 14.200 -13.929 1.00 20.13 H new ATOM 0 HA SER A 40 6.893 16.248 -15.405 1.00 12.44 H new ATOM 0 HB2 SER A 40 9.222 16.944 -13.683 1.00 13.53 H new ATOM 0 HB3 SER A 40 7.585 17.567 -13.653 1.00 13.53 H new ATOM 0 HG SER A 40 8.063 16.267 -11.794 1.00 31.41 H new ATOM 457 N ASN A 41 10.045 15.714 -16.135 1.00 41.24 N ATOM 458 CA ASN A 41 11.104 16.034 -17.086 1.00 23.34 C ATOM 459 C ASN A 41 10.612 15.880 -18.521 1.00 73.24 C ATOM 460 O ASN A 41 11.093 16.557 -19.430 1.00 62.14 O ATOM 461 CB ASN A 41 12.317 15.131 -16.851 1.00 45.33 C ATOM 462 CG ASN A 41 13.627 15.893 -16.921 1.00 52.22 C ATOM 463 OD1 ASN A 41 14.081 16.270 -18.001 1.00 44.53 O ATOM 464 ND2 ASN A 41 14.240 16.123 -15.766 1.00 30.21 N ATOM 0 H ASN A 41 10.258 14.934 -15.513 1.00 41.24 H new ATOM 0 HA ASN A 41 11.396 17.073 -16.931 1.00 23.34 H new ATOM 0 HB2 ASN A 41 12.228 14.655 -15.874 1.00 45.33 H new ATOM 0 HB3 ASN A 41 12.323 14.334 -17.595 1.00 45.33 H new ATOM 0 HD21 ASN A 41 15.124 16.631 -15.750 1.00 30.21 H new ATOM 0 HD22 ASN A 41 13.827 15.792 -14.894 1.00 30.21 H new ATOM 471 N HIS A 42 9.648 14.985 -18.718 1.00 45.11 N ATOM 472 CA HIS A 42 9.089 14.743 -20.043 1.00 61.22 C ATOM 473 C HIS A 42 7.604 15.092 -20.078 1.00 44.43 C ATOM 474 O HIS A 42 6.865 14.616 -20.939 1.00 72.53 O ATOM 475 CB HIS A 42 9.291 13.282 -20.446 1.00 34.43 C ATOM 476 CG HIS A 42 10.714 12.938 -20.760 1.00 71.13 C ATOM 477 ND1 HIS A 42 11.437 12.002 -20.051 1.00 12.35 N ATOM 478 CD2 HIS A 42 11.548 13.409 -21.716 1.00 41.34 C ATOM 479 CE1 HIS A 42 12.654 11.915 -20.555 1.00 64.54 C ATOM 480 NE2 HIS A 42 12.748 12.758 -21.568 1.00 34.23 N ATOM 0 H HIS A 42 9.238 14.416 -17.977 1.00 45.11 H new ATOM 0 HA HIS A 42 9.612 15.383 -20.753 1.00 61.22 H new ATOM 0 HB2 HIS A 42 8.940 12.639 -19.639 1.00 34.43 H new ATOM 0 HB3 HIS A 42 8.673 13.065 -21.317 1.00 34.43 H new ATOM 0 HD2 HIS A 42 11.313 14.158 -22.458 1.00 41.34 H new ATOM 0 HE1 HIS A 42 13.440 11.265 -20.200 1.00 64.54 H new ATOM 0 HE2 HIS A 42 13.576 12.902 -22.146 1.00 34.23 H new ATOM 488 N ARG A 43 7.175 15.927 -19.137 1.00 25.20 N ATOM 489 CA ARG A 43 5.779 16.338 -19.059 1.00 50.23 C ATOM 490 C ARG A 43 5.319 16.951 -20.379 1.00 34.03 C ATOM 491 O ARG A 43 4.182 16.748 -20.807 1.00 35.03 O ATOM 492 CB ARG A 43 5.584 17.343 -17.922 1.00 74.14 C ATOM 493 CG ARG A 43 6.334 18.649 -18.128 1.00 30.42 C ATOM 494 CD ARG A 43 6.339 19.493 -16.863 1.00 55.43 C ATOM 495 NE ARG A 43 6.883 20.828 -17.099 1.00 15.12 N ATOM 496 CZ ARG A 43 8.183 21.094 -17.143 1.00 42.21 C ATOM 497 NH1 ARG A 43 9.068 20.123 -16.969 1.00 64.43 N ATOM 498 NH2 ARG A 43 8.601 22.335 -17.362 1.00 73.41 N ATOM 0 H ARG A 43 7.775 16.332 -18.418 1.00 25.20 H new ATOM 0 HA ARG A 43 5.176 15.452 -18.859 1.00 50.23 H new ATOM 0 HB2 ARG A 43 4.521 17.557 -17.816 1.00 74.14 H new ATOM 0 HB3 ARG A 43 5.912 16.889 -16.987 1.00 74.14 H new ATOM 0 HG2 ARG A 43 7.360 18.437 -18.430 1.00 30.42 H new ATOM 0 HG3 ARG A 43 5.872 19.211 -18.940 1.00 30.42 H new ATOM 0 HD2 ARG A 43 5.322 19.578 -16.480 1.00 55.43 H new ATOM 0 HD3 ARG A 43 6.928 18.992 -16.095 1.00 55.43 H new ATOM 0 HE ARG A 43 6.228 21.598 -17.238 1.00 15.12 H new ATOM 0 HH11 ARG A 43 8.751 19.168 -16.801 1.00 64.43 H new ATOM 0 HH12 ARG A 43 10.066 20.330 -17.003 1.00 64.43 H new ATOM 0 HH21 ARG A 43 7.923 23.085 -17.497 1.00 73.41 H new ATOM 0 HH22 ARG A 43 9.600 22.538 -17.396 1.00 73.41 H new ATOM 512 N LEU A 44 6.208 17.702 -21.019 1.00 23.34 N ATOM 513 CA LEU A 44 5.894 18.345 -22.290 1.00 12.15 C ATOM 514 C LEU A 44 5.371 17.329 -23.300 1.00 31.23 C ATOM 515 O LEU A 44 5.469 16.120 -23.089 1.00 25.25 O ATOM 516 CB LEU A 44 7.133 19.046 -22.849 1.00 52.31 C ATOM 517 CG LEU A 44 7.906 19.927 -21.867 1.00 65.13 C ATOM 518 CD1 LEU A 44 9.101 20.571 -22.554 1.00 73.34 C ATOM 519 CD2 LEU A 44 6.995 20.990 -21.272 1.00 32.25 C ATOM 0 H LEU A 44 7.153 17.881 -20.678 1.00 23.34 H new ATOM 0 HA LEU A 44 5.115 19.086 -22.111 1.00 12.15 H new ATOM 0 HB2 LEU A 44 7.812 18.286 -23.236 1.00 52.31 H new ATOM 0 HB3 LEU A 44 6.827 19.661 -23.695 1.00 52.31 H new ATOM 0 HG LEU A 44 8.274 19.297 -21.057 1.00 65.13 H new ATOM 0 HD11 LEU A 44 9.639 21.194 -21.840 1.00 73.34 H new ATOM 0 HD12 LEU A 44 9.766 19.794 -22.931 1.00 73.34 H new ATOM 0 HD13 LEU A 44 8.755 21.187 -23.384 1.00 73.34 H new ATOM 0 HD21 LEU A 44 7.563 21.607 -20.576 1.00 32.25 H new ATOM 0 HD22 LEU A 44 6.597 21.616 -22.070 1.00 32.25 H new ATOM 0 HD23 LEU A 44 6.172 20.509 -20.743 1.00 32.25 H new ATOM 531 N LYS A 45 4.816 17.827 -24.399 1.00 42.14 N ATOM 532 CA LYS A 45 4.281 16.964 -25.445 1.00 75.13 C ATOM 533 C LYS A 45 5.406 16.336 -26.262 1.00 14.11 C ATOM 534 O LYS A 45 5.549 15.115 -26.300 1.00 61.32 O ATOM 535 CB LYS A 45 3.351 17.759 -26.365 1.00 31.01 C ATOM 536 CG LYS A 45 1.893 17.345 -26.261 1.00 42.14 C ATOM 537 CD LYS A 45 1.186 17.453 -27.602 1.00 2.30 C ATOM 538 CE LYS A 45 1.038 18.903 -28.038 1.00 75.23 C ATOM 539 NZ LYS A 45 0.056 19.638 -27.194 1.00 3.44 N ATOM 0 H LYS A 45 4.725 18.825 -24.589 1.00 42.14 H new ATOM 0 HA LYS A 45 3.714 16.165 -24.967 1.00 75.13 H new ATOM 0 HB2 LYS A 45 3.437 18.819 -26.126 1.00 31.01 H new ATOM 0 HB3 LYS A 45 3.682 17.637 -27.396 1.00 31.01 H new ATOM 0 HG2 LYS A 45 1.830 16.320 -25.897 1.00 42.14 H new ATOM 0 HG3 LYS A 45 1.386 17.975 -25.530 1.00 42.14 H new ATOM 0 HD2 LYS A 45 1.747 16.901 -28.356 1.00 2.30 H new ATOM 0 HD3 LYS A 45 0.202 16.990 -27.534 1.00 2.30 H new ATOM 0 HE2 LYS A 45 2.007 19.399 -27.984 1.00 75.23 H new ATOM 0 HE3 LYS A 45 0.720 18.938 -29.080 1.00 75.23 H new ATOM 0 HZ1 LYS A 45 -0.744 19.948 -27.782 1.00 3.44 H new ATOM 0 HZ2 LYS A 45 -0.291 19.011 -26.440 1.00 3.44 H new ATOM 0 HZ3 LYS A 45 0.516 20.468 -26.769 1.00 3.44 H new ATOM 553 N GLU A 46 6.201 17.180 -26.912 1.00 21.02 N ATOM 554 CA GLU A 46 7.314 16.706 -27.727 1.00 34.03 C ATOM 555 C GLU A 46 8.239 15.806 -26.913 1.00 61.01 C ATOM 556 O GLU A 46 8.881 14.905 -27.455 1.00 14.52 O ATOM 557 CB GLU A 46 8.102 17.890 -28.291 1.00 71.32 C ATOM 558 CG GLU A 46 8.776 18.736 -27.225 1.00 13.44 C ATOM 559 CD GLU A 46 9.336 20.033 -27.777 1.00 24.43 C ATOM 560 OE1 GLU A 46 10.577 20.155 -27.857 1.00 12.24 O ATOM 561 OE2 GLU A 46 8.536 20.924 -28.128 1.00 72.14 O ATOM 0 H GLU A 46 6.095 18.194 -26.890 1.00 21.02 H new ATOM 0 HA GLU A 46 6.905 16.125 -28.553 1.00 34.03 H new ATOM 0 HB2 GLU A 46 8.860 17.516 -28.979 1.00 71.32 H new ATOM 0 HB3 GLU A 46 7.428 18.521 -28.871 1.00 71.32 H new ATOM 0 HG2 GLU A 46 8.057 18.961 -26.437 1.00 13.44 H new ATOM 0 HG3 GLU A 46 9.582 18.162 -26.767 1.00 13.44 H new ATOM 568 N ASP A 47 8.303 16.057 -25.610 1.00 62.22 N ATOM 569 CA ASP A 47 9.149 15.270 -24.721 1.00 24.23 C ATOM 570 C ASP A 47 8.916 13.777 -24.929 1.00 32.34 C ATOM 571 O ASP A 47 9.857 13.017 -25.160 1.00 32.34 O ATOM 572 CB ASP A 47 8.879 15.643 -23.262 1.00 72.23 C ATOM 573 CG ASP A 47 9.750 16.788 -22.786 1.00 42.44 C ATOM 574 OD1 ASP A 47 10.797 17.041 -23.420 1.00 31.04 O ATOM 575 OD2 ASP A 47 9.385 17.433 -21.781 1.00 42.13 O ATOM 0 H ASP A 47 7.779 16.799 -25.146 1.00 62.22 H new ATOM 0 HA ASP A 47 10.189 15.493 -24.958 1.00 24.23 H new ATOM 0 HB2 ASP A 47 7.830 15.917 -23.148 1.00 72.23 H new ATOM 0 HB3 ASP A 47 9.051 14.772 -22.630 1.00 72.23 H new ATOM 580 N HIS A 48 7.656 13.363 -24.844 1.00 75.40 N ATOM 581 CA HIS A 48 7.298 11.960 -25.022 1.00 61.25 C ATOM 582 C HIS A 48 6.845 11.692 -26.455 1.00 3.43 C ATOM 583 O HIS A 48 6.154 10.710 -26.725 1.00 21.30 O ATOM 584 CB HIS A 48 6.192 11.565 -24.043 1.00 61.15 C ATOM 585 CG HIS A 48 4.933 12.359 -24.210 1.00 3.23 C ATOM 586 ND1 HIS A 48 4.590 13.407 -23.382 1.00 12.21 N ATOM 587 CD2 HIS A 48 3.934 12.255 -25.117 1.00 30.03 C ATOM 588 CE1 HIS A 48 3.433 13.912 -23.771 1.00 72.04 C ATOM 589 NE2 HIS A 48 3.014 13.231 -24.823 1.00 32.14 N ATOM 0 H HIS A 48 6.866 13.979 -24.653 1.00 75.40 H new ATOM 0 HA HIS A 48 8.183 11.357 -24.820 1.00 61.25 H new ATOM 0 HB2 HIS A 48 5.964 10.507 -24.172 1.00 61.15 H new ATOM 0 HB3 HIS A 48 6.558 11.690 -23.024 1.00 61.15 H new ATOM 0 HD2 HIS A 48 3.872 11.538 -25.922 1.00 30.03 H new ATOM 0 HE1 HIS A 48 2.917 14.740 -23.308 1.00 72.04 H new ATOM 0 HE2 HIS A 48 2.148 13.402 -25.334 1.00 32.14 H new ATOM 597 N HIS A 49 7.239 12.574 -27.369 1.00 32.41 N ATOM 598 CA HIS A 49 6.873 12.433 -28.774 1.00 20.51 C ATOM 599 C HIS A 49 5.371 12.210 -28.925 1.00 22.14 C ATOM 600 O HIS A 49 4.936 11.227 -29.525 1.00 31.43 O ATOM 601 CB HIS A 49 7.639 11.271 -29.408 1.00 32.11 C ATOM 602 CG HIS A 49 9.025 11.634 -29.844 1.00 52.20 C ATOM 603 ND1 HIS A 49 9.501 11.392 -31.115 1.00 45.41 N ATOM 604 CD2 HIS A 49 10.038 12.227 -29.170 1.00 62.31 C ATOM 605 CE1 HIS A 49 10.749 11.819 -31.204 1.00 33.33 C ATOM 606 NE2 HIS A 49 11.098 12.330 -30.037 1.00 22.20 N ATOM 0 H HIS A 49 7.811 13.393 -27.162 1.00 32.41 H new ATOM 0 HA HIS A 49 7.139 13.357 -29.287 1.00 20.51 H new ATOM 0 HB2 HIS A 49 7.695 10.450 -28.693 1.00 32.11 H new ATOM 0 HB3 HIS A 49 7.080 10.905 -30.269 1.00 32.11 H new ATOM 0 HD2 HIS A 49 10.017 12.558 -28.142 1.00 62.31 H new ATOM 0 HE1 HIS A 49 11.376 11.760 -32.081 1.00 33.33 H new ATOM 0 HE2 HIS A 49 12.007 12.735 -29.816 1.00 22.20 H new ATOM 614 N CYS A 50 4.584 13.129 -28.376 1.00 33.45 N ATOM 615 CA CYS A 50 3.131 13.033 -28.447 1.00 72.12 C ATOM 616 C CYS A 50 2.670 12.826 -29.887 1.00 53.11 C ATOM 617 O CYS A 50 3.023 13.597 -30.780 1.00 15.35 O ATOM 618 CB CYS A 50 2.486 14.295 -27.870 1.00 65.20 C ATOM 619 SG CYS A 50 0.749 14.079 -27.368 1.00 55.42 S ATOM 0 H CYS A 50 4.928 13.949 -27.877 1.00 33.45 H new ATOM 0 HA CYS A 50 2.819 12.172 -27.856 1.00 72.12 H new ATOM 0 HB2 CYS A 50 3.064 14.623 -27.006 1.00 65.20 H new ATOM 0 HB3 CYS A 50 2.542 15.091 -28.613 1.00 65.20 H new ATOM 0 HG CYS A 50 -0.003 14.898 -28.042 1.00 55.42 H new