USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=12 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 30 HIS : no HD1:sc= -0.156 K(o=-0.31,f=-1.6) USER MOD Set 1.2: A 35 ASN : amide:sc= -0.15 K(o=-0.31,f=-3) USER MOD Set 2.1: A 31 CYS SG : rot -40:sc= -0.0175 USER MOD Set 2.2: A 34 CYS SG : rot -122:sc= -0.133 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -1.91 K(o=-2.7,f=-5.6) USER MOD Set 2.4: A 50 CYS SG : rot 88:sc= -0.648 USER MOD Set 3.1: A 20 TYR OH : rot -83:sc= 0.149 USER MOD Set 3.2: A 49 HIS : no HD1:sc= -0.0424 X(o=0.11,f=-0.0014) USER MOD Set 4.1: A 18 CYS SG : rot 177:sc= 0.211 USER MOD Set 4.2: A 21 CYS SG : rot 180:sc= -0.713 USER MOD Set 4.3: A 23 GLN : amide:sc= -0.236 X(o=-1.3,f=-1.6) USER MOD Set 4.4: A 39 CYS SG : rot -134:sc= -0.187 USER MOD Set 4.5: A 41 ASN : amide:sc= -0.168 X(o=-1.3,f=-1) USER MOD Set 4.6: A 42 HIS : no HD1:sc= -0.232 X(o=-1.3,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.0825 K(o=-0.083,f=-2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.152 USER MOD Single : A 45 LYS NZ :NH3+ 165:sc= -0.0624 (180deg=-0.411) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 3.718 6.613 -7.244 1.00 13.23 N ATOM 66 CA GLY A 15 4.364 7.373 -8.298 1.00 11.35 C ATOM 67 C GLY A 15 4.360 6.643 -9.626 1.00 32.44 C ATOM 68 O GLY A 15 4.563 5.429 -9.676 1.00 53.32 O ATOM 0 HA2 GLY A 15 3.858 8.332 -8.413 1.00 11.35 H new ATOM 0 HA3 GLY A 15 5.393 7.588 -8.008 1.00 11.35 H new ATOM 72 N LYS A 16 4.127 7.382 -10.705 1.00 35.51 N ATOM 73 CA LYS A 16 4.096 6.798 -12.041 1.00 31.54 C ATOM 74 C LYS A 16 5.439 6.974 -12.742 1.00 72.43 C ATOM 75 O LYS A 16 5.997 8.071 -12.770 1.00 52.13 O ATOM 76 CB LYS A 16 2.985 7.439 -12.875 1.00 33.13 C ATOM 77 CG LYS A 16 1.942 6.448 -13.364 1.00 5.21 C ATOM 78 CD LYS A 16 1.040 5.984 -12.233 1.00 21.00 C ATOM 79 CE LYS A 16 -0.420 6.299 -12.520 1.00 1.34 C ATOM 80 NZ LYS A 16 -1.245 6.283 -11.280 1.00 4.22 N ATOM 0 H LYS A 16 3.957 8.387 -10.681 1.00 35.51 H new ATOM 0 HA LYS A 16 3.896 5.731 -11.940 1.00 31.54 H new ATOM 0 HB2 LYS A 16 2.493 8.208 -12.279 1.00 33.13 H new ATOM 0 HB3 LYS A 16 3.430 7.939 -13.735 1.00 33.13 H new ATOM 0 HG2 LYS A 16 1.339 6.910 -14.146 1.00 5.21 H new ATOM 0 HG3 LYS A 16 2.439 5.587 -13.811 1.00 5.21 H new ATOM 0 HD2 LYS A 16 1.160 4.910 -12.088 1.00 21.00 H new ATOM 0 HD3 LYS A 16 1.342 6.467 -11.304 1.00 21.00 H new ATOM 0 HE2 LYS A 16 -0.494 7.278 -12.993 1.00 1.34 H new ATOM 0 HE3 LYS A 16 -0.816 5.572 -13.229 1.00 1.34 H new ATOM 0 HZ1 LYS A 16 -2.233 6.502 -11.518 1.00 4.22 H new ATOM 0 HZ2 LYS A 16 -1.195 5.341 -10.842 1.00 4.22 H new ATOM 0 HZ3 LYS A 16 -0.883 6.994 -10.613 1.00 4.22 H new ATOM 94 N HIS A 17 5.952 5.886 -13.309 1.00 42.53 N ATOM 95 CA HIS A 17 7.229 5.922 -14.013 1.00 62.13 C ATOM 96 C HIS A 17 7.038 6.353 -15.464 1.00 72.34 C ATOM 97 O HIS A 17 6.107 5.908 -16.137 1.00 43.33 O ATOM 98 CB HIS A 17 7.903 4.550 -13.961 1.00 13.31 C ATOM 99 CG HIS A 17 7.854 3.911 -12.608 1.00 23.45 C ATOM 100 ND1 HIS A 17 6.719 3.319 -12.095 1.00 10.43 N ATOM 101 CD2 HIS A 17 8.811 3.770 -11.660 1.00 73.21 C ATOM 102 CE1 HIS A 17 6.979 2.844 -10.890 1.00 14.33 C ATOM 103 NE2 HIS A 17 8.241 3.104 -10.602 1.00 43.25 N ATOM 0 H HIS A 17 5.504 4.970 -13.295 1.00 42.53 H new ATOM 0 HA HIS A 17 7.869 6.652 -13.517 1.00 62.13 H new ATOM 0 HB2 HIS A 17 7.422 3.890 -14.683 1.00 13.31 H new ATOM 0 HB3 HIS A 17 8.944 4.654 -14.268 1.00 13.31 H new ATOM 0 HD1 HIS A 17 5.819 3.257 -12.572 1.00 10.43 H new ATOM 0 HD2 HIS A 17 9.832 4.117 -11.724 1.00 73.21 H new ATOM 0 HE1 HIS A 17 6.278 2.330 -10.249 1.00 14.33 H new ATOM 111 N CYS A 18 7.924 7.221 -15.940 1.00 52.24 N ATOM 112 CA CYS A 18 7.853 7.714 -17.311 1.00 35.53 C ATOM 113 C CYS A 18 7.743 6.556 -18.300 1.00 11.45 C ATOM 114 O CYS A 18 8.229 5.456 -18.039 1.00 52.14 O ATOM 115 CB CYS A 18 9.084 8.561 -17.635 1.00 43.01 C ATOM 116 SG CYS A 18 8.915 9.573 -19.141 1.00 25.34 S ATOM 0 H CYS A 18 8.700 7.598 -15.396 1.00 52.24 H new ATOM 0 HA CYS A 18 6.961 8.333 -17.403 1.00 35.53 H new ATOM 0 HB2 CYS A 18 9.293 9.218 -16.790 1.00 43.01 H new ATOM 0 HB3 CYS A 18 9.945 7.903 -17.747 1.00 43.01 H new ATOM 0 HG CYS A 18 9.981 10.300 -19.297 1.00 25.34 H new ATOM 121 N ALA A 19 7.101 6.814 -19.435 1.00 4.14 N ATOM 122 CA ALA A 19 6.930 5.796 -20.463 1.00 71.32 C ATOM 123 C ALA A 19 7.967 5.954 -21.570 1.00 75.34 C ATOM 124 O ALA A 19 7.830 5.375 -22.649 1.00 4.23 O ATOM 125 CB ALA A 19 5.524 5.861 -21.041 1.00 32.31 C ATOM 0 H ALA A 19 6.691 7.719 -19.665 1.00 4.14 H new ATOM 0 HA ALA A 19 7.076 4.820 -20.001 1.00 71.32 H new ATOM 0 HB1 ALA A 19 5.410 5.095 -21.808 1.00 32.31 H new ATOM 0 HB2 ALA A 19 4.796 5.691 -20.248 1.00 32.31 H new ATOM 0 HB3 ALA A 19 5.357 6.844 -21.482 1.00 32.31 H new ATOM 131 N TYR A 20 9.001 6.740 -21.297 1.00 43.44 N ATOM 132 CA TYR A 20 10.060 6.977 -22.272 1.00 73.10 C ATOM 133 C TYR A 20 11.435 6.769 -21.644 1.00 73.35 C ATOM 134 O TYR A 20 12.289 6.081 -22.205 1.00 52.42 O ATOM 135 CB TYR A 20 9.954 8.394 -22.837 1.00 40.32 C ATOM 136 CG TYR A 20 10.508 8.531 -24.237 1.00 63.23 C ATOM 137 CD1 TYR A 20 11.706 9.196 -24.470 1.00 73.21 C ATOM 138 CD2 TYR A 20 9.835 7.994 -25.327 1.00 74.35 C ATOM 139 CE1 TYR A 20 12.215 9.324 -25.748 1.00 22.53 C ATOM 140 CE2 TYR A 20 10.337 8.115 -26.609 1.00 4.25 C ATOM 141 CZ TYR A 20 11.528 8.781 -26.814 1.00 14.45 C ATOM 142 OH TYR A 20 12.033 8.905 -28.088 1.00 14.24 O ATOM 0 H TYR A 20 9.130 7.225 -20.409 1.00 43.44 H new ATOM 0 HA TYR A 20 9.939 6.260 -23.084 1.00 73.10 H new ATOM 0 HB2 TYR A 20 8.907 8.698 -22.838 1.00 40.32 H new ATOM 0 HB3 TYR A 20 10.485 9.080 -22.177 1.00 40.32 H new ATOM 0 HD1 TYR A 20 12.248 9.620 -23.638 1.00 73.21 H new ATOM 0 HD2 TYR A 20 8.902 7.472 -25.170 1.00 74.35 H new ATOM 0 HE1 TYR A 20 13.146 9.846 -25.912 1.00 22.53 H new ATOM 0 HE2 TYR A 20 9.801 7.691 -27.445 1.00 4.25 H new ATOM 0 HH TYR A 20 11.784 9.779 -28.455 1.00 14.24 H new ATOM 152 N CYS A 21 11.641 7.367 -20.476 1.00 42.22 N ATOM 153 CA CYS A 21 12.911 7.249 -19.770 1.00 10.12 C ATOM 154 C CYS A 21 12.753 6.414 -18.502 1.00 53.23 C ATOM 155 O CYS A 21 13.735 6.082 -17.839 1.00 20.02 O ATOM 156 CB CYS A 21 13.453 8.636 -19.416 1.00 73.41 C ATOM 157 SG CYS A 21 12.592 9.437 -18.025 1.00 40.41 S ATOM 0 H CYS A 21 10.944 7.939 -19.998 1.00 42.22 H new ATOM 0 HA CYS A 21 13.619 6.747 -20.429 1.00 10.12 H new ATOM 0 HB2 CYS A 21 14.512 8.549 -19.173 1.00 73.41 H new ATOM 0 HB3 CYS A 21 13.379 9.278 -20.294 1.00 73.41 H new ATOM 0 HG CYS A 21 13.122 10.603 -17.800 1.00 40.41 H new ATOM 162 N ARG A 22 11.510 6.079 -18.173 1.00 34.32 N ATOM 163 CA ARG A 22 11.222 5.284 -16.985 1.00 62.30 C ATOM 164 C ARG A 22 11.819 5.932 -15.739 1.00 40.13 C ATOM 165 O ARG A 22 12.786 5.428 -15.169 1.00 32.21 O ATOM 166 CB ARG A 22 11.773 3.866 -17.149 1.00 32.13 C ATOM 167 CG ARG A 22 11.379 3.207 -18.461 1.00 10.24 C ATOM 168 CD ARG A 22 12.362 3.545 -19.571 1.00 21.24 C ATOM 169 NE ARG A 22 12.486 2.460 -20.541 1.00 11.14 N ATOM 170 CZ ARG A 22 13.501 2.345 -21.389 1.00 45.42 C ATOM 171 NH1 ARG A 22 14.476 3.244 -21.387 1.00 24.13 N ATOM 172 NH2 ARG A 22 13.543 1.330 -22.242 1.00 65.12 N ATOM 0 H ARG A 22 10.686 6.346 -18.712 1.00 34.32 H new ATOM 0 HA ARG A 22 10.140 5.235 -16.865 1.00 62.30 H new ATOM 0 HB2 ARG A 22 12.860 3.898 -17.080 1.00 32.13 H new ATOM 0 HB3 ARG A 22 11.419 3.250 -16.322 1.00 32.13 H new ATOM 0 HG2 ARG A 22 11.336 2.126 -18.328 1.00 10.24 H new ATOM 0 HG3 ARG A 22 10.379 3.533 -18.747 1.00 10.24 H new ATOM 0 HD2 ARG A 22 12.036 4.451 -20.081 1.00 21.24 H new ATOM 0 HD3 ARG A 22 13.339 3.757 -19.138 1.00 21.24 H new ATOM 0 HE ARG A 22 11.752 1.752 -20.568 1.00 11.14 H new ATOM 0 HH11 ARG A 22 14.447 4.026 -20.733 1.00 24.13 H new ATOM 0 HH12 ARG A 22 15.255 3.153 -22.040 1.00 24.13 H new ATOM 0 HH21 ARG A 22 12.795 0.637 -22.247 1.00 65.12 H new ATOM 0 HH22 ARG A 22 14.323 1.243 -22.893 1.00 65.12 H new ATOM 186 N GLN A 23 11.236 7.052 -15.324 1.00 42.25 N ATOM 187 CA GLN A 23 11.712 7.770 -14.147 1.00 73.45 C ATOM 188 C GLN A 23 10.621 7.857 -13.085 1.00 74.15 C ATOM 189 O GLN A 23 9.598 8.514 -13.284 1.00 12.14 O ATOM 190 CB GLN A 23 12.177 9.174 -14.534 1.00 3.50 C ATOM 191 CG GLN A 23 13.667 9.264 -14.822 1.00 22.10 C ATOM 192 CD GLN A 23 14.093 10.648 -15.269 1.00 2.53 C ATOM 193 OE1 GLN A 23 13.496 11.651 -14.876 1.00 1.21 O ATOM 194 NE2 GLN A 23 15.131 10.711 -16.094 1.00 43.24 N ATOM 0 H GLN A 23 10.434 7.482 -15.785 1.00 42.25 H new ATOM 0 HA GLN A 23 12.555 7.218 -13.731 1.00 73.45 H new ATOM 0 HB2 GLN A 23 11.625 9.501 -15.415 1.00 3.50 H new ATOM 0 HB3 GLN A 23 11.929 9.865 -13.728 1.00 3.50 H new ATOM 0 HG2 GLN A 23 14.223 8.989 -13.926 1.00 22.10 H new ATOM 0 HG3 GLN A 23 13.928 8.541 -15.594 1.00 22.10 H new ATOM 0 HE21 GLN A 23 15.596 9.855 -16.394 1.00 43.24 H new ATOM 0 HE22 GLN A 23 15.463 11.616 -16.427 1.00 43.24 H new ATOM 203 N LEU A 24 10.844 7.190 -11.958 1.00 43.25 N ATOM 204 CA LEU A 24 9.880 7.192 -10.864 1.00 53.01 C ATOM 205 C LEU A 24 9.635 8.609 -10.356 1.00 53.44 C ATOM 206 O LEU A 24 10.470 9.182 -9.657 1.00 24.13 O ATOM 207 CB LEU A 24 10.376 6.307 -9.719 1.00 73.35 C ATOM 208 CG LEU A 24 9.323 5.881 -8.695 1.00 51.33 C ATOM 209 CD1 LEU A 24 9.784 4.646 -7.937 1.00 41.14 C ATOM 210 CD2 LEU A 24 9.026 7.021 -7.731 1.00 75.35 C ATOM 0 H LEU A 24 11.684 6.641 -11.778 1.00 43.25 H new ATOM 0 HA LEU A 24 8.939 6.793 -11.242 1.00 53.01 H new ATOM 0 HB2 LEU A 24 10.821 5.409 -10.147 1.00 73.35 H new ATOM 0 HB3 LEU A 24 11.170 6.838 -9.194 1.00 73.35 H new ATOM 0 HG LEU A 24 8.405 5.633 -9.228 1.00 51.33 H new ATOM 0 HD11 LEU A 24 9.022 4.358 -7.213 1.00 41.14 H new ATOM 0 HD12 LEU A 24 9.946 3.828 -8.639 1.00 41.14 H new ATOM 0 HD13 LEU A 24 10.715 4.866 -7.415 1.00 41.14 H new ATOM 0 HD21 LEU A 24 8.275 6.701 -7.009 1.00 75.35 H new ATOM 0 HD22 LEU A 24 9.939 7.300 -7.205 1.00 75.35 H new ATOM 0 HD23 LEU A 24 8.651 7.880 -8.288 1.00 75.35 H new ATOM 222 N ASP A 25 8.483 9.169 -10.712 1.00 24.32 N ATOM 223 CA ASP A 25 8.126 10.518 -10.290 1.00 4.14 C ATOM 224 C ASP A 25 6.914 10.495 -9.364 1.00 53.04 C ATOM 225 O ASP A 25 6.129 9.546 -9.375 1.00 65.02 O ATOM 226 CB ASP A 25 7.838 11.397 -11.508 1.00 34.14 C ATOM 227 CG ASP A 25 8.815 12.549 -11.635 1.00 63.55 C ATOM 228 OD1 ASP A 25 8.366 13.713 -11.614 1.00 54.13 O ATOM 229 OD2 ASP A 25 10.030 12.285 -11.758 1.00 1.24 O ATOM 0 H ASP A 25 7.781 8.709 -11.292 1.00 24.32 H new ATOM 0 HA ASP A 25 8.970 10.936 -9.742 1.00 4.14 H new ATOM 0 HB2 ASP A 25 7.881 10.787 -12.411 1.00 34.14 H new ATOM 0 HB3 ASP A 25 6.824 11.791 -11.437 1.00 34.14 H new ATOM 234 N PHE A 26 6.767 11.545 -8.564 1.00 14.52 N ATOM 235 CA PHE A 26 5.651 11.645 -7.631 1.00 14.05 C ATOM 236 C PHE A 26 4.458 12.340 -8.281 1.00 1.42 C ATOM 237 O PHE A 26 3.305 12.002 -8.011 1.00 53.22 O ATOM 238 CB PHE A 26 6.076 12.406 -6.373 1.00 51.43 C ATOM 239 CG PHE A 26 7.412 11.978 -5.836 1.00 53.24 C ATOM 240 CD1 PHE A 26 8.583 12.517 -6.345 1.00 15.25 C ATOM 241 CD2 PHE A 26 7.496 11.036 -4.824 1.00 5.23 C ATOM 242 CE1 PHE A 26 9.813 12.126 -5.852 1.00 65.35 C ATOM 243 CE2 PHE A 26 8.724 10.641 -4.327 1.00 44.24 C ATOM 244 CZ PHE A 26 9.884 11.186 -4.843 1.00 63.42 C ATOM 0 H PHE A 26 7.407 12.339 -8.543 1.00 14.52 H new ATOM 0 HA PHE A 26 5.352 10.634 -7.352 1.00 14.05 H new ATOM 0 HB2 PHE A 26 6.108 13.472 -6.597 1.00 51.43 H new ATOM 0 HB3 PHE A 26 5.321 12.265 -5.600 1.00 51.43 H new ATOM 0 HD1 PHE A 26 8.533 13.251 -7.136 1.00 15.25 H new ATOM 0 HD2 PHE A 26 6.592 10.605 -4.419 1.00 5.23 H new ATOM 0 HE1 PHE A 26 10.718 12.555 -6.255 1.00 65.35 H new ATOM 0 HE2 PHE A 26 8.777 9.907 -3.536 1.00 44.24 H new ATOM 0 HZ PHE A 26 10.845 10.877 -4.458 1.00 63.42 H new ATOM 254 N LEU A 27 4.744 13.314 -9.138 1.00 1.11 N ATOM 255 CA LEU A 27 3.696 14.059 -9.827 1.00 62.24 C ATOM 256 C LEU A 27 3.732 13.787 -11.328 1.00 31.42 C ATOM 257 O LEU A 27 4.293 14.554 -12.110 1.00 5.13 O ATOM 258 CB LEU A 27 3.852 15.558 -9.566 1.00 31.24 C ATOM 259 CG LEU A 27 5.259 16.033 -9.202 1.00 41.13 C ATOM 260 CD1 LEU A 27 6.213 15.815 -10.366 1.00 43.13 C ATOM 261 CD2 LEU A 27 5.238 17.499 -8.795 1.00 3.13 C ATOM 0 H LEU A 27 5.693 13.606 -9.372 1.00 1.11 H new ATOM 0 HA LEU A 27 2.733 13.727 -9.438 1.00 62.24 H new ATOM 0 HB2 LEU A 27 3.527 16.097 -10.456 1.00 31.24 H new ATOM 0 HB3 LEU A 27 3.175 15.838 -8.759 1.00 31.24 H new ATOM 0 HG LEU A 27 5.612 15.446 -8.354 1.00 41.13 H new ATOM 0 HD11 LEU A 27 7.210 16.159 -10.089 1.00 43.13 H new ATOM 0 HD12 LEU A 27 6.251 14.754 -10.612 1.00 43.13 H new ATOM 0 HD13 LEU A 27 5.864 16.376 -11.233 1.00 43.13 H new ATOM 0 HD21 LEU A 27 6.248 17.820 -8.539 1.00 3.13 H new ATOM 0 HD22 LEU A 27 4.865 18.101 -9.623 1.00 3.13 H new ATOM 0 HD23 LEU A 27 4.587 17.627 -7.930 1.00 3.13 H new ATOM 273 N PRO A 28 3.117 12.669 -11.742 1.00 34.25 N ATOM 274 CA PRO A 28 3.062 12.271 -13.151 1.00 73.13 C ATOM 275 C PRO A 28 2.166 13.187 -13.978 1.00 13.12 C ATOM 276 O PRO A 28 1.022 13.452 -13.608 1.00 34.41 O ATOM 277 CB PRO A 28 2.477 10.857 -13.098 1.00 43.24 C ATOM 278 CG PRO A 28 1.695 10.818 -11.831 1.00 72.13 C ATOM 279 CD PRO A 28 2.427 11.708 -10.865 1.00 33.41 C ATOM 0 HA PRO A 28 4.041 12.325 -13.628 1.00 73.13 H new ATOM 0 HB2 PRO A 28 1.842 10.659 -13.961 1.00 43.24 H new ATOM 0 HB3 PRO A 28 3.264 10.103 -13.101 1.00 43.24 H new ATOM 0 HG2 PRO A 28 0.676 11.170 -11.990 1.00 72.13 H new ATOM 0 HG3 PRO A 28 1.624 9.800 -11.447 1.00 72.13 H new ATOM 0 HD2 PRO A 28 1.741 12.209 -10.181 1.00 33.41 H new ATOM 0 HD3 PRO A 28 3.132 11.144 -10.254 1.00 33.41 H new ATOM 287 N PHE A 29 2.693 13.669 -15.099 1.00 33.43 N ATOM 288 CA PHE A 29 1.940 14.556 -15.978 1.00 2.14 C ATOM 289 C PHE A 29 1.078 13.756 -16.949 1.00 74.03 C ATOM 290 O PHE A 29 1.583 13.164 -17.903 1.00 43.15 O ATOM 291 CB PHE A 29 2.893 15.467 -16.755 1.00 31.12 C ATOM 292 CG PHE A 29 3.346 16.667 -15.973 1.00 61.32 C ATOM 293 CD1 PHE A 29 2.732 17.897 -16.149 1.00 25.55 C ATOM 294 CD2 PHE A 29 4.386 16.565 -15.064 1.00 23.15 C ATOM 295 CE1 PHE A 29 3.147 19.003 -15.431 1.00 31.44 C ATOM 296 CE2 PHE A 29 4.805 17.667 -14.343 1.00 13.25 C ATOM 297 CZ PHE A 29 4.185 18.888 -14.527 1.00 61.22 C ATOM 0 H PHE A 29 3.638 13.460 -15.420 1.00 33.43 H new ATOM 0 HA PHE A 29 1.285 15.170 -15.360 1.00 2.14 H new ATOM 0 HB2 PHE A 29 3.767 14.891 -17.059 1.00 31.12 H new ATOM 0 HB3 PHE A 29 2.399 15.803 -17.667 1.00 31.12 H new ATOM 0 HD1 PHE A 29 1.920 17.992 -16.855 1.00 25.55 H new ATOM 0 HD2 PHE A 29 4.875 15.613 -14.917 1.00 23.15 H new ATOM 0 HE1 PHE A 29 2.660 19.956 -15.577 1.00 31.44 H new ATOM 0 HE2 PHE A 29 5.616 17.574 -13.636 1.00 13.25 H new ATOM 0 HZ PHE A 29 4.511 19.751 -13.965 1.00 61.22 H new ATOM 307 N HIS A 30 -0.228 13.742 -16.699 1.00 41.32 N ATOM 308 CA HIS A 30 -1.162 13.015 -17.551 1.00 40.13 C ATOM 309 C HIS A 30 -1.454 13.797 -18.828 1.00 50.14 C ATOM 310 O HIS A 30 -1.912 14.939 -18.779 1.00 32.03 O ATOM 311 CB HIS A 30 -2.464 12.741 -16.798 1.00 72.45 C ATOM 312 CG HIS A 30 -3.466 11.966 -17.598 1.00 32.02 C ATOM 313 ND1 HIS A 30 -3.592 10.595 -17.522 1.00 22.12 N ATOM 314 CD2 HIS A 30 -4.395 12.378 -18.492 1.00 43.33 C ATOM 315 CE1 HIS A 30 -4.553 10.197 -18.336 1.00 41.22 C ATOM 316 NE2 HIS A 30 -5.057 11.260 -18.937 1.00 4.32 N ATOM 0 H HIS A 30 -0.663 14.226 -15.913 1.00 41.32 H new ATOM 0 HA HIS A 30 -0.702 12.065 -17.825 1.00 40.13 H new ATOM 0 HB2 HIS A 30 -2.237 12.192 -15.884 1.00 72.45 H new ATOM 0 HB3 HIS A 30 -2.907 13.690 -16.497 1.00 72.45 H new ATOM 0 HD2 HIS A 30 -4.581 13.397 -18.798 1.00 43.33 H new ATOM 0 HE1 HIS A 30 -4.872 9.176 -18.485 1.00 41.22 H new ATOM 0 HE2 HIS A 30 -5.814 11.252 -19.620 1.00 4.32 H new ATOM 324 N CYS A 31 -1.185 13.175 -19.972 1.00 12.34 N ATOM 325 CA CYS A 31 -1.418 13.812 -21.262 1.00 45.42 C ATOM 326 C CYS A 31 -2.859 13.608 -21.718 1.00 73.53 C ATOM 327 O CYS A 31 -3.370 12.488 -21.712 1.00 70.40 O ATOM 328 CB CYS A 31 -0.455 13.253 -22.311 1.00 63.13 C ATOM 329 SG CYS A 31 -0.161 14.369 -23.721 1.00 71.41 S ATOM 0 H CYS A 31 -0.805 12.230 -20.031 1.00 12.34 H new ATOM 0 HA CYS A 31 -1.240 14.881 -21.148 1.00 45.42 H new ATOM 0 HB2 CYS A 31 0.499 13.032 -21.832 1.00 63.13 H new ATOM 0 HB3 CYS A 31 -0.851 12.309 -22.685 1.00 63.13 H new ATOM 0 HG CYS A 31 -1.279 14.937 -24.066 1.00 71.41 H new ATOM 334 N SER A 32 -3.510 14.697 -22.114 1.00 5.34 N ATOM 335 CA SER A 32 -4.893 14.638 -22.570 1.00 13.43 C ATOM 336 C SER A 32 -4.959 14.474 -24.085 1.00 34.40 C ATOM 337 O SER A 32 -5.970 14.792 -24.712 1.00 61.32 O ATOM 338 CB SER A 32 -5.645 15.903 -22.150 1.00 32.13 C ATOM 339 OG SER A 32 -6.978 15.603 -21.775 1.00 34.33 O ATOM 0 H SER A 32 -3.101 15.631 -22.128 1.00 5.34 H new ATOM 0 HA SER A 32 -5.366 13.772 -22.107 1.00 13.43 H new ATOM 0 HB2 SER A 32 -5.127 16.378 -21.316 1.00 32.13 H new ATOM 0 HB3 SER A 32 -5.647 16.618 -22.972 1.00 32.13 H new ATOM 0 HG SER A 32 -7.437 16.427 -21.510 1.00 34.33 H new ATOM 345 N PHE A 33 -3.874 13.974 -24.667 1.00 73.03 N ATOM 346 CA PHE A 33 -3.807 13.767 -26.109 1.00 51.12 C ATOM 347 C PHE A 33 -3.609 12.290 -26.438 1.00 42.31 C ATOM 348 O PHE A 33 -4.296 11.736 -27.297 1.00 22.03 O ATOM 349 CB PHE A 33 -2.668 14.593 -26.712 1.00 34.33 C ATOM 350 CG PHE A 33 -2.838 16.073 -26.525 1.00 4.40 C ATOM 351 CD1 PHE A 33 -4.085 16.663 -26.652 1.00 32.21 C ATOM 352 CD2 PHE A 33 -1.749 16.876 -26.222 1.00 75.30 C ATOM 353 CE1 PHE A 33 -4.243 18.025 -26.481 1.00 54.24 C ATOM 354 CE2 PHE A 33 -1.902 18.239 -26.050 1.00 23.31 C ATOM 355 CZ PHE A 33 -3.151 18.814 -26.179 1.00 24.12 C ATOM 0 H PHE A 33 -3.029 13.705 -24.162 1.00 73.03 H new ATOM 0 HA PHE A 33 -4.752 14.094 -26.542 1.00 51.12 H new ATOM 0 HB2 PHE A 33 -1.726 14.283 -26.259 1.00 34.33 H new ATOM 0 HB3 PHE A 33 -2.596 14.375 -27.778 1.00 34.33 H new ATOM 0 HD1 PHE A 33 -4.943 16.051 -26.887 1.00 32.21 H new ATOM 0 HD2 PHE A 33 -0.770 16.431 -26.119 1.00 75.30 H new ATOM 0 HE1 PHE A 33 -5.221 18.472 -26.584 1.00 54.24 H new ATOM 0 HE2 PHE A 33 -1.046 18.854 -25.815 1.00 23.31 H new ATOM 0 HZ PHE A 33 -3.273 19.879 -26.044 1.00 24.12 H new ATOM 365 N CYS A 34 -2.664 11.659 -25.749 1.00 72.44 N ATOM 366 CA CYS A 34 -2.373 10.247 -25.967 1.00 70.13 C ATOM 367 C CYS A 34 -2.833 9.407 -24.779 1.00 73.14 C ATOM 368 O CYS A 34 -2.931 8.184 -24.872 1.00 10.03 O ATOM 369 CB CYS A 34 -0.875 10.044 -26.200 1.00 25.44 C ATOM 370 SG CYS A 34 0.172 10.566 -24.803 1.00 50.42 S ATOM 0 H CYS A 34 -2.087 12.103 -25.035 1.00 72.44 H new ATOM 0 HA CYS A 34 -2.919 9.921 -26.852 1.00 70.13 H new ATOM 0 HB2 CYS A 34 -0.690 8.990 -26.405 1.00 25.44 H new ATOM 0 HB3 CYS A 34 -0.578 10.599 -27.090 1.00 25.44 H new ATOM 0 HG CYS A 34 1.025 11.459 -25.210 1.00 50.42 H new ATOM 375 N ASN A 35 -3.115 10.073 -23.664 1.00 41.14 N ATOM 376 CA ASN A 35 -3.565 9.388 -22.458 1.00 3.42 C ATOM 377 C ASN A 35 -2.450 8.526 -21.874 1.00 5.43 C ATOM 378 O ASN A 35 -2.591 7.310 -21.753 1.00 50.13 O ATOM 379 CB ASN A 35 -4.787 8.521 -22.764 1.00 55.41 C ATOM 380 CG ASN A 35 -5.724 8.403 -21.577 1.00 70.43 C ATOM 381 OD1 ASN A 35 -5.982 9.381 -20.875 1.00 64.34 O ATOM 382 ND2 ASN A 35 -6.238 7.200 -21.348 1.00 13.03 N ATOM 0 H ASN A 35 -3.040 11.086 -23.571 1.00 41.14 H new ATOM 0 HA ASN A 35 -3.839 10.144 -21.722 1.00 3.42 H new ATOM 0 HB2 ASN A 35 -5.328 8.946 -23.610 1.00 55.41 H new ATOM 0 HB3 ASN A 35 -4.457 7.526 -23.064 1.00 55.41 H new ATOM 0 HD21 ASN A 35 -6.875 7.058 -20.564 1.00 13.03 H new ATOM 0 HD22 ASN A 35 -5.996 6.418 -21.956 1.00 13.03 H new ATOM 389 N GLU A 36 -1.342 9.166 -21.512 1.00 43.45 N ATOM 390 CA GLU A 36 -0.203 8.458 -20.941 1.00 63.42 C ATOM 391 C GLU A 36 0.501 9.314 -19.893 1.00 1.24 C ATOM 392 O GLU A 36 0.388 10.540 -19.899 1.00 40.15 O ATOM 393 CB GLU A 36 0.786 8.064 -22.041 1.00 55.33 C ATOM 394 CG GLU A 36 0.312 6.902 -22.898 1.00 52.30 C ATOM 395 CD GLU A 36 1.380 5.843 -23.087 1.00 22.15 C ATOM 396 OE1 GLU A 36 1.022 4.653 -23.205 1.00 70.34 O ATOM 397 OE2 GLU A 36 2.575 6.205 -23.115 1.00 62.03 O ATOM 0 H GLU A 36 -1.210 10.173 -21.604 1.00 43.45 H new ATOM 0 HA GLU A 36 -0.576 7.555 -20.457 1.00 63.42 H new ATOM 0 HB2 GLU A 36 0.967 8.927 -22.682 1.00 55.33 H new ATOM 0 HB3 GLU A 36 1.740 7.802 -21.583 1.00 55.33 H new ATOM 0 HG2 GLU A 36 -0.566 6.449 -22.436 1.00 52.30 H new ATOM 0 HG3 GLU A 36 0.001 7.277 -23.873 1.00 52.30 H new ATOM 404 N ASP A 37 1.227 8.660 -18.993 1.00 33.33 N ATOM 405 CA ASP A 37 1.950 9.360 -17.938 1.00 14.25 C ATOM 406 C ASP A 37 3.415 9.549 -18.316 1.00 23.20 C ATOM 407 O ASP A 37 4.027 8.673 -18.929 1.00 13.32 O ATOM 408 CB ASP A 37 1.845 8.590 -16.620 1.00 61.24 C ATOM 409 CG ASP A 37 2.281 7.144 -16.759 1.00 4.52 C ATOM 410 OD1 ASP A 37 1.425 6.295 -17.081 1.00 70.01 O ATOM 411 OD2 ASP A 37 3.479 6.863 -16.544 1.00 21.30 O ATOM 0 H ASP A 37 1.330 7.645 -18.973 1.00 33.33 H new ATOM 0 HA ASP A 37 1.497 10.343 -17.812 1.00 14.25 H new ATOM 0 HB2 ASP A 37 2.460 9.081 -15.866 1.00 61.24 H new ATOM 0 HB3 ASP A 37 0.815 8.624 -16.264 1.00 61.24 H new ATOM 416 N PHE A 38 3.973 10.697 -17.948 1.00 1.42 N ATOM 417 CA PHE A 38 5.367 11.002 -18.250 1.00 53.24 C ATOM 418 C PHE A 38 5.954 11.952 -17.210 1.00 70.32 C ATOM 419 O PHE A 38 5.305 12.910 -16.791 1.00 53.31 O ATOM 420 CB PHE A 38 5.485 11.620 -19.645 1.00 75.23 C ATOM 421 CG PHE A 38 4.958 10.735 -20.739 1.00 64.10 C ATOM 422 CD1 PHE A 38 5.691 9.644 -21.178 1.00 71.12 C ATOM 423 CD2 PHE A 38 3.732 10.995 -21.328 1.00 74.54 C ATOM 424 CE1 PHE A 38 5.210 8.827 -22.184 1.00 54.43 C ATOM 425 CE2 PHE A 38 3.245 10.181 -22.334 1.00 51.44 C ATOM 426 CZ PHE A 38 3.985 9.097 -22.764 1.00 3.23 C ATOM 0 H PHE A 38 3.481 11.432 -17.440 1.00 1.42 H new ATOM 0 HA PHE A 38 5.931 10.069 -18.224 1.00 53.24 H new ATOM 0 HB2 PHE A 38 4.944 12.566 -19.662 1.00 75.23 H new ATOM 0 HB3 PHE A 38 6.532 11.848 -19.845 1.00 75.23 H new ATOM 0 HD1 PHE A 38 6.649 9.429 -20.729 1.00 71.12 H new ATOM 0 HD2 PHE A 38 3.150 11.843 -20.998 1.00 74.54 H new ATOM 0 HE1 PHE A 38 5.791 7.979 -22.516 1.00 54.43 H new ATOM 0 HE2 PHE A 38 2.286 10.393 -22.783 1.00 51.44 H new ATOM 0 HZ PHE A 38 3.607 8.462 -23.552 1.00 3.23 H new ATOM 436 N CYS A 39 7.187 11.678 -16.797 1.00 71.31 N ATOM 437 CA CYS A 39 7.863 12.505 -15.806 1.00 3.15 C ATOM 438 C CYS A 39 7.795 13.980 -16.190 1.00 40.21 C ATOM 439 O CYS A 39 7.578 14.320 -17.353 1.00 73.32 O ATOM 440 CB CYS A 39 9.323 12.072 -15.659 1.00 63.25 C ATOM 441 SG CYS A 39 10.394 12.590 -17.039 1.00 62.11 S ATOM 0 H CYS A 39 7.738 10.889 -17.134 1.00 71.31 H new ATOM 0 HA CYS A 39 7.354 12.372 -14.851 1.00 3.15 H new ATOM 0 HB2 CYS A 39 9.721 12.482 -14.731 1.00 63.25 H new ATOM 0 HB3 CYS A 39 9.362 10.986 -15.571 1.00 63.25 H new ATOM 0 HG CYS A 39 11.143 11.592 -17.406 1.00 62.11 H new ATOM 446 N SER A 40 7.983 14.852 -15.205 1.00 15.23 N ATOM 447 CA SER A 40 7.939 16.291 -15.438 1.00 71.14 C ATOM 448 C SER A 40 8.862 16.683 -16.588 1.00 24.20 C ATOM 449 O SER A 40 8.479 17.446 -17.474 1.00 23.24 O ATOM 450 CB SER A 40 8.336 17.047 -14.169 1.00 43.54 C ATOM 451 OG SER A 40 9.720 16.901 -13.901 1.00 10.32 O ATOM 0 H SER A 40 8.167 14.587 -14.237 1.00 15.23 H new ATOM 0 HA SER A 40 6.918 16.560 -15.707 1.00 71.14 H new ATOM 0 HB2 SER A 40 8.093 18.104 -14.280 1.00 43.54 H new ATOM 0 HB3 SER A 40 7.757 16.674 -13.324 1.00 43.54 H new ATOM 0 HG SER A 40 9.949 17.395 -13.086 1.00 10.32 H new ATOM 457 N ASN A 41 10.082 16.154 -16.566 1.00 14.13 N ATOM 458 CA ASN A 41 11.061 16.448 -17.605 1.00 43.32 C ATOM 459 C ASN A 41 10.503 16.122 -18.987 1.00 53.41 C ATOM 460 O ASN A 41 10.916 16.707 -19.989 1.00 53.02 O ATOM 461 CB ASN A 41 12.347 15.655 -17.363 1.00 0.25 C ATOM 462 CG ASN A 41 12.766 15.665 -15.905 1.00 40.11 C ATOM 463 OD1 ASN A 41 12.408 14.771 -15.139 1.00 31.24 O ATOM 464 ND2 ASN A 41 13.529 16.680 -15.516 1.00 13.12 N ATOM 0 H ASN A 41 10.415 15.520 -15.840 1.00 14.13 H new ATOM 0 HA ASN A 41 11.286 17.514 -17.565 1.00 43.32 H new ATOM 0 HB2 ASN A 41 12.203 14.625 -17.690 1.00 0.25 H new ATOM 0 HB3 ASN A 41 13.149 16.073 -17.972 1.00 0.25 H new ATOM 0 HD21 ASN A 41 13.842 16.740 -14.547 1.00 13.12 H new ATOM 0 HD22 ASN A 41 13.802 17.399 -16.186 1.00 13.12 H new ATOM 471 N HIS A 42 9.561 15.186 -19.033 1.00 33.32 N ATOM 472 CA HIS A 42 8.944 14.783 -20.292 1.00 31.44 C ATOM 473 C HIS A 42 7.458 15.126 -20.303 1.00 15.31 C ATOM 474 O HIS A 42 6.683 14.549 -21.066 1.00 32.33 O ATOM 475 CB HIS A 42 9.134 13.283 -20.520 1.00 23.20 C ATOM 476 CG HIS A 42 10.511 12.918 -20.984 1.00 74.43 C ATOM 477 ND1 HIS A 42 11.288 11.965 -20.360 1.00 34.04 N ATOM 478 CD2 HIS A 42 11.248 13.382 -22.020 1.00 52.02 C ATOM 479 CE1 HIS A 42 12.444 11.861 -20.990 1.00 72.51 C ATOM 480 NE2 HIS A 42 12.445 12.709 -22.002 1.00 12.40 N ATOM 0 H HIS A 42 9.208 14.692 -18.213 1.00 33.32 H new ATOM 0 HA HIS A 42 9.432 15.331 -21.099 1.00 31.44 H new ATOM 0 HB2 HIS A 42 8.920 12.753 -19.592 1.00 23.20 H new ATOM 0 HB3 HIS A 42 8.408 12.941 -21.258 1.00 23.20 H new ATOM 0 HD2 HIS A 42 10.950 14.140 -22.729 1.00 52.02 H new ATOM 0 HE1 HIS A 42 13.251 11.195 -20.723 1.00 72.51 H new ATOM 0 HE2 HIS A 42 13.210 12.843 -22.663 1.00 12.40 H new ATOM 488 N ARG A 43 7.067 16.069 -19.452 1.00 13.22 N ATOM 489 CA ARG A 43 5.673 16.488 -19.363 1.00 21.14 C ATOM 490 C ARG A 43 5.194 17.069 -20.690 1.00 0.23 C ATOM 491 O ARG A 43 4.039 16.890 -21.077 1.00 72.35 O ATOM 492 CB ARG A 43 5.499 17.522 -18.248 1.00 62.35 C ATOM 493 CG ARG A 43 6.159 18.858 -18.549 1.00 32.31 C ATOM 494 CD ARG A 43 6.213 19.742 -17.313 1.00 45.43 C ATOM 495 NE ARG A 43 7.098 20.890 -17.500 1.00 72.51 N ATOM 496 CZ ARG A 43 7.030 21.996 -16.768 1.00 45.24 C ATOM 497 NH1 ARG A 43 6.125 22.104 -15.806 1.00 3.33 N ATOM 498 NH2 ARG A 43 7.870 22.997 -16.999 1.00 3.43 N ATOM 0 H ARG A 43 7.696 16.557 -18.814 1.00 13.22 H new ATOM 0 HA ARG A 43 5.070 15.610 -19.132 1.00 21.14 H new ATOM 0 HB2 ARG A 43 4.435 17.683 -18.076 1.00 62.35 H new ATOM 0 HB3 ARG A 43 5.915 17.121 -17.324 1.00 62.35 H new ATOM 0 HG2 ARG A 43 7.169 18.690 -18.922 1.00 32.31 H new ATOM 0 HG3 ARG A 43 5.608 19.368 -19.339 1.00 32.31 H new ATOM 0 HD2 ARG A 43 5.209 20.093 -17.074 1.00 45.43 H new ATOM 0 HD3 ARG A 43 6.556 19.154 -16.462 1.00 45.43 H new ATOM 0 HE ARG A 43 7.806 20.839 -18.232 1.00 72.51 H new ATOM 0 HH11 ARG A 43 5.478 21.336 -15.626 1.00 3.33 H new ATOM 0 HH12 ARG A 43 6.075 22.955 -15.246 1.00 3.33 H new ATOM 0 HH21 ARG A 43 8.568 22.917 -17.739 1.00 3.43 H new ATOM 0 HH22 ARG A 43 7.818 23.847 -16.437 1.00 3.43 H new ATOM 512 N LEU A 44 6.089 17.766 -21.381 1.00 55.43 N ATOM 513 CA LEU A 44 5.758 18.375 -22.665 1.00 73.12 C ATOM 514 C LEU A 44 5.202 17.335 -23.634 1.00 2.55 C ATOM 515 O LEU A 44 5.304 16.132 -23.395 1.00 63.24 O ATOM 516 CB LEU A 44 6.994 19.042 -23.270 1.00 5.14 C ATOM 517 CG LEU A 44 7.759 19.995 -22.351 1.00 4.33 C ATOM 518 CD1 LEU A 44 9.038 20.472 -23.021 1.00 65.34 C ATOM 519 CD2 LEU A 44 6.885 21.179 -21.963 1.00 42.14 C ATOM 0 H LEU A 44 7.049 17.924 -21.074 1.00 55.43 H new ATOM 0 HA LEU A 44 4.992 19.131 -22.493 1.00 73.12 H new ATOM 0 HB2 LEU A 44 7.678 18.261 -23.601 1.00 5.14 H new ATOM 0 HB3 LEU A 44 6.686 19.594 -24.158 1.00 5.14 H new ATOM 0 HG LEU A 44 8.028 19.455 -21.443 1.00 4.33 H new ATOM 0 HD11 LEU A 44 9.569 21.149 -22.352 1.00 65.34 H new ATOM 0 HD12 LEU A 44 9.672 19.615 -23.247 1.00 65.34 H new ATOM 0 HD13 LEU A 44 8.792 20.995 -23.945 1.00 65.34 H new ATOM 0 HD21 LEU A 44 7.446 21.846 -21.309 1.00 42.14 H new ATOM 0 HD22 LEU A 44 6.584 21.719 -22.861 1.00 42.14 H new ATOM 0 HD23 LEU A 44 5.998 20.821 -21.441 1.00 42.14 H new ATOM 531 N LYS A 45 4.616 17.808 -24.728 1.00 73.01 N ATOM 532 CA LYS A 45 4.047 16.921 -25.736 1.00 32.34 C ATOM 533 C LYS A 45 5.146 16.233 -26.538 1.00 44.04 C ATOM 534 O LYS A 45 5.270 15.009 -26.516 1.00 72.12 O ATOM 535 CB LYS A 45 3.129 17.705 -26.676 1.00 12.11 C ATOM 536 CG LYS A 45 1.667 17.305 -26.573 1.00 22.02 C ATOM 537 CD LYS A 45 1.035 17.145 -27.945 1.00 54.51 C ATOM 538 CE LYS A 45 0.520 18.473 -28.479 1.00 55.21 C ATOM 539 NZ LYS A 45 1.629 19.357 -28.933 1.00 21.41 N ATOM 0 H LYS A 45 4.522 18.801 -24.940 1.00 73.01 H new ATOM 0 HA LYS A 45 3.463 16.157 -25.223 1.00 32.34 H new ATOM 0 HB2 LYS A 45 3.222 18.769 -26.457 1.00 12.11 H new ATOM 0 HB3 LYS A 45 3.465 17.560 -27.703 1.00 12.11 H new ATOM 0 HG2 LYS A 45 1.583 16.369 -26.021 1.00 22.02 H new ATOM 0 HG3 LYS A 45 1.122 18.059 -26.006 1.00 22.02 H new ATOM 0 HD2 LYS A 45 1.768 16.732 -28.638 1.00 54.51 H new ATOM 0 HD3 LYS A 45 0.213 16.431 -27.887 1.00 54.51 H new ATOM 0 HE2 LYS A 45 -0.162 18.290 -29.310 1.00 55.21 H new ATOM 0 HE3 LYS A 45 -0.053 18.979 -27.702 1.00 55.21 H new ATOM 0 HZ1 LYS A 45 1.243 20.128 -29.514 1.00 21.41 H new ATOM 0 HZ2 LYS A 45 2.115 19.757 -28.105 1.00 21.41 H new ATOM 0 HZ3 LYS A 45 2.305 18.804 -29.498 1.00 21.41 H new ATOM 553 N GLU A 46 5.943 17.029 -27.245 1.00 21.11 N ATOM 554 CA GLU A 46 7.033 16.495 -28.054 1.00 13.03 C ATOM 555 C GLU A 46 7.996 15.677 -27.198 1.00 13.43 C ATOM 556 O GLU A 46 8.650 14.757 -27.688 1.00 5.23 O ATOM 557 CB GLU A 46 7.788 17.632 -28.746 1.00 73.41 C ATOM 558 CG GLU A 46 8.345 18.667 -27.784 1.00 25.22 C ATOM 559 CD GLU A 46 9.372 19.574 -28.434 1.00 23.14 C ATOM 560 OE1 GLU A 46 9.340 20.793 -28.166 1.00 14.33 O ATOM 561 OE2 GLU A 46 10.208 19.065 -29.209 1.00 52.15 O ATOM 0 H GLU A 46 5.854 18.045 -27.274 1.00 21.11 H new ATOM 0 HA GLU A 46 6.602 15.840 -28.812 1.00 13.03 H new ATOM 0 HB2 GLU A 46 8.608 17.211 -29.328 1.00 73.41 H new ATOM 0 HB3 GLU A 46 7.118 18.126 -29.450 1.00 73.41 H new ATOM 0 HG2 GLU A 46 7.527 19.272 -27.393 1.00 25.22 H new ATOM 0 HG3 GLU A 46 8.800 18.159 -26.934 1.00 25.22 H new ATOM 568 N ASP A 47 8.076 16.021 -25.917 1.00 24.41 N ATOM 569 CA ASP A 47 8.958 15.319 -24.991 1.00 64.05 C ATOM 570 C ASP A 47 8.760 13.810 -25.091 1.00 22.45 C ATOM 571 O ASP A 47 9.716 13.059 -25.288 1.00 23.04 O ATOM 572 CB ASP A 47 8.704 15.786 -23.558 1.00 0.35 C ATOM 573 CG ASP A 47 9.756 16.764 -23.072 1.00 52.21 C ATOM 574 OD1 ASP A 47 10.915 16.665 -23.528 1.00 35.42 O ATOM 575 OD2 ASP A 47 9.420 17.630 -22.237 1.00 62.12 O ATOM 0 H ASP A 47 7.541 16.781 -25.496 1.00 24.41 H new ATOM 0 HA ASP A 47 9.988 15.551 -25.262 1.00 64.05 H new ATOM 0 HB2 ASP A 47 7.722 16.255 -23.501 1.00 0.35 H new ATOM 0 HB3 ASP A 47 8.683 14.921 -22.895 1.00 0.35 H new ATOM 580 N HIS A 48 7.513 13.371 -24.951 1.00 40.24 N ATOM 581 CA HIS A 48 7.189 11.951 -25.025 1.00 23.13 C ATOM 582 C HIS A 48 6.745 11.567 -26.433 1.00 25.20 C ATOM 583 O HIS A 48 6.092 10.542 -26.631 1.00 40.02 O ATOM 584 CB HIS A 48 6.091 11.604 -24.019 1.00 23.11 C ATOM 585 CG HIS A 48 4.790 12.293 -24.292 1.00 34.32 C ATOM 586 ND1 HIS A 48 4.433 13.489 -23.705 1.00 24.52 N ATOM 587 CD2 HIS A 48 3.757 11.948 -25.096 1.00 61.11 C ATOM 588 CE1 HIS A 48 3.237 13.848 -24.135 1.00 3.52 C ATOM 589 NE2 HIS A 48 2.805 12.931 -24.981 1.00 21.33 N ATOM 0 H HIS A 48 6.710 13.978 -24.786 1.00 40.24 H new ATOM 0 HA HIS A 48 8.088 11.385 -24.780 1.00 23.13 H new ATOM 0 HB2 HIS A 48 5.930 10.526 -24.026 1.00 23.11 H new ATOM 0 HB3 HIS A 48 6.430 11.869 -23.018 1.00 23.11 H new ATOM 0 HD1 HIS A 48 5.004 14.014 -23.042 1.00 24.52 H new ATOM 0 HD2 HIS A 48 3.693 11.064 -25.713 1.00 61.11 H new ATOM 0 HE1 HIS A 48 2.703 14.740 -23.844 1.00 3.52 H new ATOM 597 N HIS A 49 7.104 12.396 -27.408 1.00 51.11 N ATOM 598 CA HIS A 49 6.742 12.143 -28.798 1.00 43.14 C ATOM 599 C HIS A 49 5.263 11.789 -28.919 1.00 41.22 C ATOM 600 O HIS A 49 4.909 10.712 -29.400 1.00 11.24 O ATOM 601 CB HIS A 49 7.598 11.013 -29.372 1.00 55.24 C ATOM 602 CG HIS A 49 9.053 11.353 -29.469 1.00 10.33 C ATOM 603 ND1 HIS A 49 9.758 11.315 -30.653 1.00 50.01 N ATOM 604 CD2 HIS A 49 9.936 11.741 -28.519 1.00 42.22 C ATOM 605 CE1 HIS A 49 11.012 11.663 -30.428 1.00 3.12 C ATOM 606 NE2 HIS A 49 11.147 11.927 -29.141 1.00 15.24 N ATOM 0 H HIS A 49 7.645 13.248 -27.261 1.00 51.11 H new ATOM 0 HA HIS A 49 6.927 13.054 -29.367 1.00 43.14 H new ATOM 0 HB2 HIS A 49 7.481 10.127 -28.748 1.00 55.24 H new ATOM 0 HB3 HIS A 49 7.227 10.755 -30.364 1.00 55.24 H new ATOM 0 HD2 HIS A 49 9.727 11.879 -27.468 1.00 42.22 H new ATOM 0 HE1 HIS A 49 11.794 11.722 -31.170 1.00 3.12 H new ATOM 0 HE2 HIS A 49 12.010 12.221 -28.683 1.00 15.24 H new ATOM 614 N CYS A 50 4.403 12.702 -28.480 1.00 5.25 N ATOM 615 CA CYS A 50 2.963 12.487 -28.537 1.00 33.12 C ATOM 616 C CYS A 50 2.520 12.145 -29.957 1.00 12.44 C ATOM 617 O CYS A 50 2.855 12.850 -30.909 1.00 22.12 O ATOM 618 CB CYS A 50 2.220 13.731 -28.044 1.00 62.44 C ATOM 619 SG CYS A 50 0.486 13.425 -27.578 1.00 51.21 S ATOM 0 H CYS A 50 4.679 13.599 -28.080 1.00 5.25 H new ATOM 0 HA CYS A 50 2.720 11.646 -27.887 1.00 33.12 H new ATOM 0 HB2 CYS A 50 2.749 14.140 -27.184 1.00 62.44 H new ATOM 0 HB3 CYS A 50 2.246 14.490 -28.825 1.00 62.44 H new ATOM 0 HG CYS A 50 0.429 13.067 -26.330 1.00 51.21 H new