USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 15 ASN : amide:sc=-0.00945 K(o=-0.0094,f=-1.9!) USER MOD Single : A 16 SER OG : rot 80:sc= 1.21 USER MOD Single : A 20 GLN : amide:sc= 0.157 K(o=0.16,f=-3.9!) USER MOD Single : A 24 LYS NZ :NH3+ 133:sc= 2.36 (180deg=1.52) USER MOD Single : A 29 ASN : amide:sc= 0.362 K(o=0.36,f=-0.28) USER MOD Single : A 34 ASN : amide:sc= -0.557 K(o=-0.56,f=-6.4!) USER MOD Single : A 35 SER OG : rot 16:sc= 1.34 USER MOD Single : A 43 HIS : no HD1:sc= -0.0653 X(o=-0.065,f=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.974 11.759 -0.077 1.00 0.00 N ATOM 65 CA CYS A 6 -5.369 13.085 -0.609 1.00 0.00 C ATOM 66 C CYS A 6 -4.880 13.350 -2.040 1.00 0.00 C ATOM 67 O CYS A 6 -5.673 13.616 -2.939 1.00 0.00 O ATOM 68 CB CYS A 6 -4.924 14.217 0.342 1.00 0.00 C ATOM 69 SG CYS A 6 -6.004 15.674 0.528 1.00 0.00 S ATOM 0 HA CYS A 6 -6.458 13.071 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.782 13.782 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.949 14.568 0.005 1.00 0.00 H new ATOM 74 N GLN A 7 -3.562 13.310 -2.214 1.00 0.00 N ATOM 75 CA GLN A 7 -2.763 13.561 -3.412 1.00 0.00 C ATOM 76 C GLN A 7 -1.609 12.524 -3.378 1.00 0.00 C ATOM 77 O GLN A 7 -1.718 11.571 -2.607 1.00 0.00 O ATOM 78 CB GLN A 7 -2.306 15.037 -3.402 1.00 0.00 C ATOM 79 CG GLN A 7 -3.386 16.048 -2.967 1.00 0.00 C ATOM 80 CD GLN A 7 -2.973 17.503 -3.191 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.851 17.829 -3.549 1.00 0.00 O ATOM 82 NE2 GLN A 7 -3.883 18.440 -3.010 1.00 0.00 N ATOM 0 H GLN A 7 -2.957 13.073 -1.427 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.307 13.434 -4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.450 15.133 -2.734 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.962 15.302 -4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.305 15.849 -3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.610 15.899 -1.911 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.825 18.186 -2.711 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.645 19.419 -3.169 1.00 0.00 H new ATOM 91 N PRO A 8 -0.510 12.593 -4.157 1.00 0.00 N ATOM 92 CA PRO A 8 0.621 11.696 -3.922 1.00 0.00 C ATOM 93 C PRO A 8 1.457 12.187 -2.719 1.00 0.00 C ATOM 94 O PRO A 8 2.498 12.811 -2.917 1.00 0.00 O ATOM 95 CB PRO A 8 1.379 11.677 -5.254 1.00 0.00 C ATOM 96 CG PRO A 8 1.154 13.082 -5.809 1.00 0.00 C ATOM 97 CD PRO A 8 -0.229 13.476 -5.282 1.00 0.00 C ATOM 0 HA PRO A 8 0.332 10.682 -3.645 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.439 11.467 -5.110 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.991 10.912 -5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.923 13.774 -5.466 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.182 13.089 -6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.242 14.520 -4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.986 13.367 -6.059 1.00 0.00 H new ATOM 105 N GLY A 9 1.015 11.907 -1.477 1.00 0.00 N ATOM 106 CA GLY A 9 1.831 12.133 -0.272 1.00 0.00 C ATOM 107 C GLY A 9 1.255 12.963 0.874 1.00 0.00 C ATOM 108 O GLY A 9 1.980 13.805 1.395 1.00 0.00 O ATOM 0 H GLY A 9 0.091 11.521 -1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.097 11.156 0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.758 12.610 -0.589 1.00 0.00 H new ATOM 112 N GLU A 10 0.008 12.742 1.304 1.00 0.00 N ATOM 113 CA GLU A 10 -0.598 13.494 2.423 1.00 0.00 C ATOM 114 C GLU A 10 -1.135 12.546 3.503 1.00 0.00 C ATOM 115 O GLU A 10 -0.635 11.434 3.643 1.00 0.00 O ATOM 116 CB GLU A 10 -1.629 14.492 1.872 1.00 0.00 C ATOM 117 CG GLU A 10 -1.009 15.531 0.925 1.00 0.00 C ATOM 118 CD GLU A 10 -0.363 16.702 1.683 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.378 16.438 2.662 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.691 17.862 1.347 1.00 0.00 O ATOM 0 H GLU A 10 -0.611 12.043 0.893 1.00 0.00 H new ATOM 0 HA GLU A 10 0.161 14.087 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.409 13.945 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.109 15.007 2.704 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.258 15.047 0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.780 15.915 0.257 1.00 0.00 H new ATOM 127 N PHE A 11 -2.094 12.954 4.340 1.00 0.00 N ATOM 128 CA PHE A 11 -2.775 12.104 5.332 1.00 0.00 C ATOM 129 C PHE A 11 -4.299 11.858 5.118 1.00 0.00 C ATOM 130 O PHE A 11 -5.211 12.687 4.978 1.00 0.00 O ATOM 131 CB PHE A 11 -2.394 12.589 6.737 1.00 0.00 C ATOM 132 CG PHE A 11 -3.205 12.089 7.917 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.565 10.734 8.051 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.597 13.009 8.907 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.412 10.330 9.098 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.441 12.608 9.950 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.873 11.278 10.027 1.00 0.00 C ATOM 0 H PHE A 11 -2.432 13.916 4.349 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.406 11.089 5.187 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.353 12.318 6.911 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.444 13.678 6.737 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.190 10.004 7.349 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.245 14.029 8.862 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.707 9.295 9.188 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.758 13.323 10.694 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.563 10.980 10.803 1.00 0.00 H new ATOM 147 N ALA A 12 -4.626 10.551 5.112 1.00 0.00 N ATOM 148 CA ALA A 12 -5.988 10.002 5.070 1.00 0.00 C ATOM 149 C ALA A 12 -6.439 9.471 6.450 1.00 0.00 C ATOM 150 O ALA A 12 -5.902 8.478 6.939 1.00 0.00 O ATOM 151 CB ALA A 12 -6.104 8.936 3.975 1.00 0.00 C ATOM 0 H ALA A 12 -3.914 9.821 5.137 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.671 10.813 4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.120 8.540 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.872 9.381 3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.403 8.127 4.179 1.00 0.00 H new ATOM 157 N CYS A 13 -7.415 10.151 7.062 1.00 0.00 N ATOM 158 CA CYS A 13 -8.031 9.890 8.350 1.00 0.00 C ATOM 159 C CYS A 13 -9.147 8.860 8.225 1.00 0.00 C ATOM 160 O CYS A 13 -10.131 9.078 7.509 1.00 0.00 O ATOM 161 CB CYS A 13 -8.682 11.188 8.788 1.00 0.00 C ATOM 162 SG CYS A 13 -9.711 11.092 10.244 1.00 0.00 S ATOM 0 H CYS A 13 -7.826 10.973 6.619 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.277 9.522 9.046 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.897 11.922 8.969 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.287 11.565 7.963 1.00 0.00 H new ATOM 167 N ALA A 14 -9.077 7.781 9.017 1.00 0.00 N ATOM 168 CA ALA A 14 -10.130 6.765 9.106 1.00 0.00 C ATOM 169 C ALA A 14 -11.538 7.278 9.503 1.00 0.00 C ATOM 170 O ALA A 14 -12.507 6.558 9.274 1.00 0.00 O ATOM 171 CB ALA A 14 -9.658 5.650 10.047 1.00 0.00 C ATOM 0 H ALA A 14 -8.277 7.589 9.620 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.278 6.393 8.092 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.432 4.886 10.123 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.745 5.204 9.653 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.461 6.067 11.035 1.00 0.00 H new ATOM 177 N ASN A 15 -11.704 8.519 10.005 1.00 0.00 N ATOM 178 CA ASN A 15 -13.037 9.142 10.099 1.00 0.00 C ATOM 179 C ASN A 15 -13.639 9.420 8.704 1.00 0.00 C ATOM 180 O ASN A 15 -14.856 9.324 8.550 1.00 0.00 O ATOM 181 CB ASN A 15 -13.004 10.413 10.978 1.00 0.00 C ATOM 182 CG ASN A 15 -14.369 11.067 11.107 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.671 12.044 10.442 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.229 10.546 11.960 1.00 0.00 N ATOM 0 H ASN A 15 -10.940 9.102 10.347 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.697 8.427 10.590 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.633 10.155 11.970 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.301 11.128 10.551 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.155 10.960 12.068 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.968 9.729 12.512 1.00 0.00 H new ATOM 191 N SER A 16 -12.783 9.687 7.700 1.00 0.00 N ATOM 192 CA SER A 16 -12.971 9.802 6.231 1.00 0.00 C ATOM 193 C SER A 16 -12.398 11.132 5.716 1.00 0.00 C ATOM 194 O SER A 16 -13.116 11.911 5.081 1.00 0.00 O ATOM 195 CB SER A 16 -14.416 9.609 5.724 1.00 0.00 C ATOM 196 OG SER A 16 -14.958 8.389 6.168 1.00 0.00 O ATOM 0 H SER A 16 -11.803 9.851 7.929 1.00 0.00 H new ATOM 0 HA SER A 16 -12.416 8.960 5.818 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.038 10.433 6.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.428 9.639 4.634 1.00 0.00 H new ATOM 0 HG SER A 16 -15.266 8.485 7.093 1.00 0.00 H new ATOM 202 N ARG A 17 -11.136 11.455 6.061 1.00 0.00 N ATOM 203 CA ARG A 17 -10.624 12.837 5.874 1.00 0.00 C ATOM 204 C ARG A 17 -9.283 12.946 5.155 1.00 0.00 C ATOM 205 O ARG A 17 -8.316 12.249 5.416 1.00 0.00 O ATOM 206 CB ARG A 17 -10.613 13.675 7.176 1.00 0.00 C ATOM 207 CG ARG A 17 -11.712 13.428 8.234 1.00 0.00 C ATOM 208 CD ARG A 17 -13.156 13.773 7.842 1.00 0.00 C ATOM 209 NE ARG A 17 -13.288 15.128 7.277 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.576 15.465 6.024 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.731 14.588 5.056 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.707 16.733 5.712 1.00 0.00 N ATOM 0 H ARG A 17 -10.463 10.801 6.461 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.362 13.270 5.199 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.649 13.519 7.660 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.660 14.726 6.891 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.681 12.375 8.514 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.458 14.002 9.125 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.514 13.045 7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.796 13.687 8.720 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.140 15.901 7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.630 13.592 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.952 14.904 4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.588 17.449 6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.928 17.002 4.753 1.00 0.00 H new ATOM 226 N CYS A 18 -9.146 13.917 4.238 1.00 0.00 N ATOM 227 CA CYS A 18 -7.821 14.244 3.693 1.00 0.00 C ATOM 228 C CYS A 18 -7.292 15.610 4.118 1.00 0.00 C ATOM 229 O CYS A 18 -7.921 16.646 3.910 1.00 0.00 O ATOM 230 CB CYS A 18 -7.614 13.808 2.246 1.00 0.00 C ATOM 231 SG CYS A 18 -7.883 14.946 0.870 1.00 0.00 S ATOM 0 H CYS A 18 -9.915 14.476 3.867 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.112 13.589 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.587 13.452 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.263 12.949 2.078 1.00 0.00 H new ATOM 236 N ILE A 19 -6.142 15.543 4.792 1.00 0.00 N ATOM 237 CA ILE A 19 -5.366 16.635 5.382 1.00 0.00 C ATOM 238 C ILE A 19 -3.911 16.322 5.053 1.00 0.00 C ATOM 239 O ILE A 19 -3.698 15.155 4.749 1.00 0.00 O ATOM 240 CB ILE A 19 -5.560 16.698 6.919 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.558 15.307 7.606 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.798 17.534 7.277 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.897 14.572 7.753 1.00 0.00 C ATOM 0 H ILE A 19 -5.690 14.643 4.953 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.683 17.600 4.987 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.684 17.204 7.325 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.882 14.660 7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.133 15.428 8.602 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.915 17.565 8.360 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.675 18.548 6.896 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.683 17.083 6.829 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.735 13.616 8.251 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.582 15.178 8.346 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.327 14.399 6.767 1.00 0.00 H new ATOM 255 N GLN A 20 -3.043 17.323 5.157 1.00 0.00 N ATOM 256 CA GLN A 20 -1.649 17.292 4.755 1.00 0.00 C ATOM 257 C GLN A 20 -0.724 16.747 5.850 1.00 0.00 C ATOM 258 O GLN A 20 -0.980 17.058 7.012 1.00 0.00 O ATOM 259 CB GLN A 20 -1.234 18.724 4.347 1.00 0.00 C ATOM 260 CG GLN A 20 -1.312 19.704 5.532 1.00 0.00 C ATOM 261 CD GLN A 20 -1.007 21.169 5.270 1.00 0.00 C ATOM 262 OE1 GLN A 20 -1.070 21.963 6.202 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.670 21.572 4.059 1.00 0.00 N ATOM 0 H GLN A 20 -3.313 18.226 5.546 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.546 16.607 3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.217 18.709 3.954 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.881 19.074 3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.317 19.642 5.950 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.624 19.353 6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.622 20.900 3.293 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.458 22.555 3.889 1.00 0.00 H new ATOM 272 N GLU A 21 0.344 16.063 5.427 1.00 0.00 N ATOM 273 CA GLU A 21 1.278 15.257 6.224 1.00 0.00 C ATOM 274 C GLU A 21 2.018 16.052 7.313 1.00 0.00 C ATOM 275 O GLU A 21 2.435 15.454 8.295 1.00 0.00 O ATOM 276 CB GLU A 21 2.235 14.555 5.232 1.00 0.00 C ATOM 277 CG GLU A 21 3.394 13.770 5.870 1.00 0.00 C ATOM 278 CD GLU A 21 3.864 12.595 4.995 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.160 11.552 4.997 1.00 0.00 O ATOM 280 OE2 GLU A 21 4.934 12.729 4.362 1.00 0.00 O ATOM 0 H GLU A 21 0.599 16.058 4.439 1.00 0.00 H new ATOM 0 HA GLU A 21 0.718 14.519 6.798 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.652 13.871 4.615 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.654 15.308 4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.232 14.445 6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.080 13.391 6.843 1.00 0.00 H new ATOM 287 N ARG A 22 2.008 17.400 7.305 1.00 0.00 N ATOM 288 CA ARG A 22 2.318 18.184 8.520 1.00 0.00 C ATOM 289 C ARG A 22 1.591 17.610 9.762 1.00 0.00 C ATOM 290 O ARG A 22 2.104 17.732 10.871 1.00 0.00 O ATOM 291 CB ARG A 22 2.055 19.696 8.285 1.00 0.00 C ATOM 292 CG ARG A 22 1.653 20.375 9.604 1.00 0.00 C ATOM 293 CD ARG A 22 1.070 21.775 9.574 1.00 0.00 C ATOM 294 NE ARG A 22 -0.035 21.969 10.570 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.385 21.248 11.651 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.404 20.414 12.284 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.602 21.301 12.133 1.00 0.00 N ATOM 0 H ARG A 22 1.792 17.964 6.483 1.00 0.00 H new ATOM 0 HA ARG A 22 3.383 18.092 8.735 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.950 20.170 7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.265 19.825 7.545 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.926 19.729 10.096 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.538 20.403 10.240 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.862 22.497 9.772 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.691 21.984 8.574 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.621 22.786 10.399 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.362 20.275 11.963 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.060 19.905 13.098 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.301 21.895 11.688 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.850 20.748 12.953 1.00 0.00 H new ATOM 311 N TRP A 23 0.362 17.107 9.578 1.00 0.00 N ATOM 312 CA TRP A 23 -0.583 16.776 10.640 1.00 0.00 C ATOM 313 C TRP A 23 -0.365 15.299 11.064 1.00 0.00 C ATOM 314 O TRP A 23 -0.919 14.751 12.019 1.00 0.00 O ATOM 315 CB TRP A 23 -2.015 17.128 10.146 1.00 0.00 C ATOM 316 CG TRP A 23 -2.340 18.530 9.619 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.555 19.324 8.853 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.603 19.276 9.691 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.182 20.508 8.523 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.463 20.527 9.013 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.882 19.006 10.211 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.505 21.460 8.898 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.941 19.927 10.113 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.755 21.159 9.463 1.00 0.00 C ATOM 0 H TRP A 23 -0.010 16.914 8.648 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.427 17.361 11.546 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.263 16.422 9.353 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.697 16.931 10.973 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.556 19.062 8.538 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.753 21.264 7.989 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.057 18.060 10.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.348 22.396 8.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.903 19.686 10.540 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.567 21.869 9.398 1.00 0.00 H new ATOM 335 N LYS A 24 0.552 14.580 10.367 1.00 0.00 N ATOM 336 CA LYS A 24 1.082 13.301 10.822 1.00 0.00 C ATOM 337 C LYS A 24 2.158 13.541 11.871 1.00 0.00 C ATOM 338 O LYS A 24 3.146 14.227 11.617 1.00 0.00 O ATOM 339 CB LYS A 24 1.650 12.506 9.645 1.00 0.00 C ATOM 340 CG LYS A 24 0.554 12.088 8.658 1.00 0.00 C ATOM 341 CD LYS A 24 1.176 11.540 7.360 1.00 0.00 C ATOM 342 CE LYS A 24 0.569 10.266 6.778 1.00 0.00 C ATOM 343 NZ LYS A 24 0.964 10.118 5.357 1.00 0.00 N ATOM 0 H LYS A 24 0.936 14.886 9.473 1.00 0.00 H new ATOM 0 HA LYS A 24 0.274 12.718 11.265 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.396 13.108 9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.160 11.618 10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.082 11.328 9.112 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.083 12.942 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.115 12.320 6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.234 11.356 7.544 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.904 9.400 7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.517 10.301 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.290 9.145 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.147 10.321 4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.733 10.784 5.139 1.00 0.00 H new ATOM 357 N CYS A 25 1.954 12.925 13.026 1.00 0.00 N ATOM 358 CA CYS A 25 2.604 13.208 14.292 1.00 0.00 C ATOM 359 C CYS A 25 2.876 14.696 14.602 1.00 0.00 C ATOM 360 O CYS A 25 4.034 15.095 14.766 1.00 0.00 O ATOM 361 CB CYS A 25 3.850 12.336 14.522 1.00 0.00 C ATOM 362 SG CYS A 25 4.950 11.928 13.149 1.00 0.00 S ATOM 0 H CYS A 25 1.283 12.161 13.106 1.00 0.00 H new ATOM 0 HA CYS A 25 1.849 12.925 15.025 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.454 12.832 15.282 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.509 11.394 14.951 1.00 0.00 H new ATOM 367 N ASP A 26 1.833 15.510 14.780 1.00 0.00 N ATOM 368 CA ASP A 26 1.924 16.807 15.478 1.00 0.00 C ATOM 369 C ASP A 26 1.458 16.762 16.945 1.00 0.00 C ATOM 370 O ASP A 26 1.568 17.771 17.645 1.00 0.00 O ATOM 371 CB ASP A 26 1.152 17.924 14.734 1.00 0.00 C ATOM 372 CG ASP A 26 -0.278 17.594 14.301 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.691 16.460 14.620 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.842 18.483 13.605 1.00 0.00 O ATOM 0 H ASP A 26 0.895 15.292 14.445 1.00 0.00 H new ATOM 0 HA ASP A 26 2.989 17.037 15.479 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.119 18.803 15.378 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.722 18.200 13.847 1.00 0.00 H new ATOM 379 N GLY A 27 0.946 15.631 17.435 1.00 0.00 N ATOM 380 CA GLY A 27 0.147 15.582 18.651 1.00 0.00 C ATOM 381 C GLY A 27 -1.298 16.089 18.503 1.00 0.00 C ATOM 382 O GLY A 27 -1.919 16.295 19.547 1.00 0.00 O ATOM 0 H GLY A 27 1.077 14.721 16.993 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.120 14.553 19.008 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.646 16.173 19.419 1.00 0.00 H new ATOM 386 N ASP A 28 -1.855 16.304 17.293 1.00 0.00 N ATOM 387 CA ASP A 28 -3.259 16.728 17.144 1.00 0.00 C ATOM 388 C ASP A 28 -4.176 15.598 16.648 1.00 0.00 C ATOM 389 O ASP A 28 -4.041 15.002 15.577 1.00 0.00 O ATOM 390 CB ASP A 28 -3.414 18.024 16.325 1.00 0.00 C ATOM 391 CG ASP A 28 -4.817 18.664 16.429 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.759 18.024 16.972 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.946 19.824 15.982 1.00 0.00 O ATOM 0 H ASP A 28 -1.356 16.191 16.411 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.600 16.971 18.150 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.670 18.746 16.661 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.200 17.809 15.278 1.00 0.00 H new ATOM 398 N ASN A 29 -5.211 15.330 17.463 1.00 0.00 N ATOM 399 CA ASN A 29 -6.436 14.592 17.138 1.00 0.00 C ATOM 400 C ASN A 29 -6.783 14.609 15.659 1.00 0.00 C ATOM 401 O ASN A 29 -7.143 13.550 15.151 1.00 0.00 O ATOM 402 CB ASN A 29 -7.677 15.208 17.819 1.00 0.00 C ATOM 403 CG ASN A 29 -7.439 15.794 19.201 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.791 15.219 20.218 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.839 16.971 19.254 1.00 0.00 N ATOM 0 H ASN A 29 -5.210 15.647 18.433 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.218 13.581 17.482 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.073 15.992 17.174 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.447 14.440 17.896 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.663 17.414 20.156 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.552 17.436 18.393 1.00 0.00 H new ATOM 412 N ASP A 30 -6.774 15.841 15.103 1.00 0.00 N ATOM 413 CA ASP A 30 -7.017 16.472 13.801 1.00 0.00 C ATOM 414 C ASP A 30 -8.047 15.758 12.931 1.00 0.00 C ATOM 415 O ASP A 30 -9.035 16.323 12.464 1.00 0.00 O ATOM 416 CB ASP A 30 -5.649 16.772 13.143 1.00 0.00 C ATOM 417 CG ASP A 30 -5.199 15.860 11.990 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.954 15.823 10.990 1.00 0.00 O ATOM 419 OD2 ASP A 30 -4.106 15.255 12.040 1.00 0.00 O ATOM 0 H ASP A 30 -6.530 16.598 15.742 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.524 17.426 13.947 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.672 17.797 12.772 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.886 16.732 13.921 1.00 0.00 H new ATOM 424 N CYS A 31 -7.818 14.465 12.831 1.00 0.00 N ATOM 425 CA CYS A 31 -8.665 13.429 12.326 1.00 0.00 C ATOM 426 C CYS A 31 -9.930 13.156 13.147 1.00 0.00 C ATOM 427 O CYS A 31 -10.902 12.636 12.602 1.00 0.00 O ATOM 428 CB CYS A 31 -7.742 12.210 12.179 1.00 0.00 C ATOM 429 SG CYS A 31 -8.447 10.623 11.728 1.00 0.00 S ATOM 0 H CYS A 31 -6.925 14.081 13.141 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.106 13.726 11.374 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.989 12.458 11.431 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.219 12.079 13.127 1.00 0.00 H new ATOM 434 N LEU A 32 -9.953 13.501 14.440 1.00 0.00 N ATOM 435 CA LEU A 32 -11.070 13.303 15.385 1.00 0.00 C ATOM 436 C LEU A 32 -11.319 11.824 15.744 1.00 0.00 C ATOM 437 O LEU A 32 -11.709 11.523 16.869 1.00 0.00 O ATOM 438 CB LEU A 32 -12.326 14.080 14.901 1.00 0.00 C ATOM 439 CG LEU A 32 -13.511 13.263 14.328 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.520 12.862 15.411 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.269 14.092 13.285 1.00 0.00 C ATOM 0 H LEU A 32 -9.152 13.950 14.884 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.786 13.737 16.344 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.700 14.666 15.740 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.007 14.787 14.135 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.079 12.364 13.887 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.331 12.291 14.959 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.022 12.251 16.164 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.925 13.758 15.881 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.100 13.507 12.889 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.653 14.999 13.751 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.594 14.359 12.472 1.00 0.00 H new ATOM 453 N ASP A 33 -11.012 10.905 14.824 1.00 0.00 N ATOM 454 CA ASP A 33 -10.864 9.466 15.055 1.00 0.00 C ATOM 455 C ASP A 33 -9.564 9.175 15.819 1.00 0.00 C ATOM 456 O ASP A 33 -9.447 8.127 16.445 1.00 0.00 O ATOM 457 CB ASP A 33 -10.936 8.768 13.674 1.00 0.00 C ATOM 458 CG ASP A 33 -10.038 7.543 13.454 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.897 7.742 12.962 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.545 6.422 13.660 1.00 0.00 O ATOM 0 H ASP A 33 -10.852 11.158 13.849 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.663 9.075 15.685 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.969 8.463 13.504 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.692 9.506 12.910 1.00 0.00 H new ATOM 465 N ASN A 34 -8.623 10.132 15.793 1.00 0.00 N ATOM 466 CA ASN A 34 -7.197 9.928 15.987 1.00 0.00 C ATOM 467 C ASN A 34 -6.703 8.727 15.173 1.00 0.00 C ATOM 468 O ASN A 34 -6.624 7.610 15.684 1.00 0.00 O ATOM 469 CB ASN A 34 -6.833 9.853 17.481 1.00 0.00 C ATOM 470 CG ASN A 34 -5.333 9.666 17.663 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.557 9.820 16.738 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.872 9.341 18.854 1.00 0.00 N ATOM 0 H ASN A 34 -8.857 11.111 15.628 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.666 10.799 15.602 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.154 10.765 17.984 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.367 9.026 17.949 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.869 9.220 18.997 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.518 9.211 19.633 1.00 0.00 H new ATOM 479 N SER A 35 -6.331 8.988 13.911 1.00 0.00 N ATOM 480 CA SER A 35 -5.536 8.040 13.172 1.00 0.00 C ATOM 481 C SER A 35 -4.111 8.378 13.550 1.00 0.00 C ATOM 482 O SER A 35 -3.628 7.650 14.412 1.00 0.00 O ATOM 483 CB SER A 35 -5.865 8.055 11.682 1.00 0.00 C ATOM 484 OG SER A 35 -7.124 7.480 11.359 1.00 0.00 O ATOM 0 H SER A 35 -6.571 9.838 13.401 1.00 0.00 H new ATOM 0 HA SER A 35 -5.740 6.999 13.422 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.847 9.086 11.327 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.084 7.519 11.143 1.00 0.00 H new ATOM 0 HG SER A 35 -7.669 7.408 12.171 1.00 0.00 H new ATOM 490 N ASP A 36 -3.586 9.492 13.021 1.00 0.00 N ATOM 491 CA ASP A 36 -2.151 9.662 12.839 1.00 0.00 C ATOM 492 C ASP A 36 -1.409 9.570 14.178 1.00 0.00 C ATOM 493 O ASP A 36 -0.391 8.911 14.395 1.00 0.00 O ATOM 494 CB ASP A 36 -1.880 10.939 12.058 1.00 0.00 C ATOM 495 CG ASP A 36 -1.747 12.192 12.878 1.00 0.00 C ATOM 496 OD1 ASP A 36 -0.629 12.246 13.436 1.00 0.00 O ATOM 497 OD2 ASP A 36 -2.695 13.007 12.859 1.00 0.00 O ATOM 0 H ASP A 36 -4.143 10.289 12.712 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.752 8.843 12.240 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.963 10.804 11.484 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.687 11.081 11.340 1.00 0.00 H new ATOM 502 N GLU A 37 -1.975 10.247 15.181 1.00 0.00 N ATOM 503 CA GLU A 37 -1.356 10.397 16.493 1.00 0.00 C ATOM 504 C GLU A 37 -1.445 9.110 17.317 1.00 0.00 C ATOM 505 O GLU A 37 -1.047 9.095 18.481 1.00 0.00 O ATOM 506 CB GLU A 37 -1.952 11.593 17.243 1.00 0.00 C ATOM 507 CG GLU A 37 -2.100 12.837 16.363 1.00 0.00 C ATOM 508 CD GLU A 37 -0.761 13.523 16.016 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.250 13.146 16.665 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.709 14.503 15.228 1.00 0.00 O ATOM 0 H GLU A 37 -2.881 10.708 15.101 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.296 10.595 16.337 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.929 11.316 17.639 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.318 11.832 18.097 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.604 12.557 15.438 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.743 13.555 16.872 1.00 0.00 H new ATOM 517 N ALA A 38 -1.933 8.004 16.741 1.00 0.00 N ATOM 518 CA ALA A 38 -1.713 6.666 17.267 1.00 0.00 C ATOM 519 C ALA A 38 -0.651 5.976 16.388 1.00 0.00 C ATOM 520 O ALA A 38 -0.817 6.040 15.164 1.00 0.00 O ATOM 521 CB ALA A 38 -3.048 5.911 17.239 1.00 0.00 C ATOM 0 H ALA A 38 -2.495 8.021 15.890 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.353 6.687 18.296 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.905 4.904 17.630 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.777 6.439 17.854 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.412 5.854 16.213 1.00 0.00 H new ATOM 527 N PRO A 39 0.345 5.278 16.988 1.00 0.00 N ATOM 528 CA PRO A 39 1.526 4.700 16.330 1.00 0.00 C ATOM 529 C PRO A 39 1.215 3.515 15.396 1.00 0.00 C ATOM 530 O PRO A 39 2.098 2.739 15.040 1.00 0.00 O ATOM 531 CB PRO A 39 2.474 4.314 17.475 1.00 0.00 C ATOM 532 CG PRO A 39 1.516 3.963 18.607 1.00 0.00 C ATOM 533 CD PRO A 39 0.401 4.987 18.418 1.00 0.00 C ATOM 0 HA PRO A 39 1.975 5.426 15.651 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.109 3.470 17.207 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.136 5.137 17.746 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.147 2.941 18.525 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.990 4.054 19.584 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.552 4.593 18.772 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.604 5.892 18.991 1.00 0.00 H new ATOM 541 N ALA A 40 -0.041 3.410 14.960 1.00 0.00 N ATOM 542 CA ALA A 40 -0.399 2.785 13.690 1.00 0.00 C ATOM 543 C ALA A 40 0.132 3.625 12.512 1.00 0.00 C ATOM 544 O ALA A 40 0.363 3.091 11.429 1.00 0.00 O ATOM 545 CB ALA A 40 -1.925 2.654 13.627 1.00 0.00 C ATOM 0 H ALA A 40 -0.843 3.760 15.484 1.00 0.00 H new ATOM 0 HA ALA A 40 0.053 1.796 13.618 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.212 2.189 12.684 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.272 2.037 14.456 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.378 3.643 13.696 1.00 0.00 H new ATOM 551 N LEU A 41 0.366 4.924 12.753 1.00 0.00 N ATOM 552 CA LEU A 41 0.916 5.884 11.807 1.00 0.00 C ATOM 553 C LEU A 41 2.132 6.555 12.434 1.00 0.00 C ATOM 554 O LEU A 41 3.256 6.164 12.124 1.00 0.00 O ATOM 555 CB LEU A 41 -0.189 6.871 11.408 1.00 0.00 C ATOM 556 CG LEU A 41 0.178 7.769 10.209 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.062 8.293 9.463 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.089 8.939 10.566 1.00 0.00 C ATOM 0 H LEU A 41 0.164 5.346 13.660 1.00 0.00 H new ATOM 0 HA LEU A 41 1.258 5.400 10.892 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.093 6.311 11.167 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.424 7.503 12.264 1.00 0.00 H new ATOM 0 HG LEU A 41 0.739 7.109 9.547 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.747 8.919 8.629 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.642 7.451 9.086 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.676 8.880 10.146 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.301 9.522 9.670 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.596 9.573 11.303 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.023 8.560 10.981 1.00 0.00 H new ATOM 570 N CYS A 42 1.934 7.552 13.309 1.00 0.00 N ATOM 571 CA CYS A 42 3.063 8.221 13.972 1.00 0.00 C ATOM 572 C CYS A 42 2.663 8.906 15.292 1.00 0.00 C ATOM 573 O CYS A 42 1.913 9.871 15.290 1.00 0.00 O ATOM 574 CB CYS A 42 3.668 9.281 13.041 1.00 0.00 C ATOM 575 SG CYS A 42 5.253 9.971 13.573 1.00 0.00 S ATOM 0 H CYS A 42 1.015 7.909 13.572 1.00 0.00 H new ATOM 0 HA CYS A 42 3.789 7.441 14.202 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.797 8.840 12.052 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.953 10.097 12.935 1.00 0.00 H new ATOM 580 N HIS A 43 3.232 8.493 16.424 1.00 0.00 N ATOM 581 CA HIS A 43 3.040 9.180 17.705 1.00 0.00 C ATOM 582 C HIS A 43 4.411 9.460 18.333 1.00 0.00 C ATOM 583 O HIS A 43 5.093 8.531 18.769 1.00 0.00 O ATOM 584 CB HIS A 43 2.180 8.297 18.617 1.00 0.00 C ATOM 585 CG HIS A 43 1.981 8.935 19.972 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.682 8.610 21.111 1.00 0.00 N ATOM 587 CD2 HIS A 43 1.212 10.032 20.260 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.324 9.478 22.074 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.432 10.360 21.601 1.00 0.00 N ATOM 0 H HIS A 43 3.838 7.675 16.481 1.00 0.00 H new ATOM 0 HA HIS A 43 2.528 10.131 17.561 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.211 8.123 18.149 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.655 7.324 18.738 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.556 10.549 19.576 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.702 9.466 23.086 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.998 11.123 22.120 1.00 0.00 H new