USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 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 Set 1.1: A 29 ASN : amide:sc= 0.722! K(o=1.2!,f=-9.9) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.462 K(o=1.2,f=-8.1!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 15 ASN : amide:sc= 0.925 K(o=0.93,f=-5.3!) USER MOD Single : A 16 SER OG : rot 81:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.128 K(o=0.13,f=-3.4!) USER MOD Single : A 24 LYS NZ :NH3+ -101:sc= 2.4 (180deg=0.507) USER MOD Single : A 35 SER OG : rot 30:sc= 1.19 USER MOD Single : A 43 HIS : no HE2:sc= 1.13 K(o=1.1,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -5.232 11.856 -0.575 1.00 0.00 N ATOM 65 CA CYS A 6 -5.506 13.232 -1.048 1.00 0.00 C ATOM 66 C CYS A 6 -4.912 13.533 -2.435 1.00 0.00 C ATOM 67 O CYS A 6 -5.633 13.874 -3.367 1.00 0.00 O ATOM 68 CB CYS A 6 -5.054 14.271 0.005 1.00 0.00 C ATOM 69 SG CYS A 6 -6.208 15.613 0.426 1.00 0.00 S ATOM 0 HA CYS A 6 -6.586 13.310 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.816 13.734 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.128 14.725 -0.349 1.00 0.00 H new ATOM 74 N GLN A 7 -3.588 13.433 -2.536 1.00 0.00 N ATOM 75 CA GLN A 7 -2.705 13.685 -3.673 1.00 0.00 C ATOM 76 C GLN A 7 -1.593 12.600 -3.614 1.00 0.00 C ATOM 77 O GLN A 7 -1.747 11.658 -2.836 1.00 0.00 O ATOM 78 CB GLN A 7 -2.195 15.142 -3.583 1.00 0.00 C ATOM 79 CG GLN A 7 -3.287 16.177 -3.236 1.00 0.00 C ATOM 80 CD GLN A 7 -2.819 17.625 -3.372 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.805 17.943 -3.975 1.00 0.00 O ATOM 82 NE2 GLN A 7 -3.563 18.570 -2.832 1.00 0.00 N ATOM 0 H GLN A 7 -3.044 13.138 -1.725 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.195 13.605 -4.644 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.409 15.194 -2.829 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.741 15.415 -4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.147 16.019 -3.887 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.626 16.007 -2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.413 18.323 -2.325 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.289 19.548 -2.921 1.00 0.00 H new ATOM 91 N PRO A 8 -0.491 12.612 -4.392 1.00 0.00 N ATOM 92 CA PRO A 8 0.543 11.584 -4.246 1.00 0.00 C ATOM 93 C PRO A 8 1.451 11.864 -3.026 1.00 0.00 C ATOM 94 O PRO A 8 2.619 12.207 -3.202 1.00 0.00 O ATOM 95 CB PRO A 8 1.270 11.579 -5.596 1.00 0.00 C ATOM 96 CG PRO A 8 1.204 13.043 -6.025 1.00 0.00 C ATOM 97 CD PRO A 8 -0.140 13.524 -5.473 1.00 0.00 C ATOM 0 HA PRO A 8 0.142 10.593 -4.031 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.299 11.232 -5.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.780 10.924 -6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.034 13.618 -5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.251 13.145 -7.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.066 14.548 -5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.904 13.517 -6.250 1.00 0.00 H new ATOM 105 N GLY A 9 0.930 11.701 -1.795 1.00 0.00 N ATOM 106 CA GLY A 9 1.739 11.756 -0.568 1.00 0.00 C ATOM 107 C GLY A 9 1.205 12.566 0.614 1.00 0.00 C ATOM 108 O GLY A 9 1.947 13.402 1.119 1.00 0.00 O ATOM 0 H GLY A 9 -0.061 11.528 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.896 10.733 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.717 12.158 -0.832 1.00 0.00 H new ATOM 112 N GLU A 10 -0.026 12.330 1.083 1.00 0.00 N ATOM 113 CA GLU A 10 -0.596 13.066 2.234 1.00 0.00 C ATOM 114 C GLU A 10 -1.141 12.106 3.308 1.00 0.00 C ATOM 115 O GLU A 10 -0.689 10.963 3.410 1.00 0.00 O ATOM 116 CB GLU A 10 -1.603 14.127 1.740 1.00 0.00 C ATOM 117 CG GLU A 10 -0.972 15.176 0.808 1.00 0.00 C ATOM 118 CD GLU A 10 -0.315 16.325 1.587 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.444 16.035 2.543 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.656 17.494 1.297 1.00 0.00 O ATOM 0 H GLU A 10 -0.655 11.632 0.685 1.00 0.00 H new ATOM 0 HA GLU A 10 0.194 13.617 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.418 13.628 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.040 14.632 2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.226 14.695 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.739 15.580 0.147 1.00 0.00 H new ATOM 127 N PHE A 11 -2.046 12.554 4.188 1.00 0.00 N ATOM 128 CA PHE A 11 -2.683 11.764 5.256 1.00 0.00 C ATOM 129 C PHE A 11 -4.208 11.476 5.101 1.00 0.00 C ATOM 130 O PHE A 11 -5.130 12.296 4.988 1.00 0.00 O ATOM 131 CB PHE A 11 -2.323 12.419 6.597 1.00 0.00 C ATOM 132 CG PHE A 11 -3.001 11.913 7.859 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.379 10.565 8.028 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.260 12.829 8.894 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.098 10.167 9.169 1.00 0.00 C ATOM 136 CE2 PHE A 11 -3.962 12.425 10.036 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.400 11.103 10.167 1.00 0.00 C ATOM 0 H PHE A 11 -2.371 13.521 4.176 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.279 10.754 5.192 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.247 12.318 6.736 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.535 13.485 6.512 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.115 9.835 7.277 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.916 13.849 8.808 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.417 9.141 9.276 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.167 13.138 10.821 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.969 10.805 11.035 1.00 0.00 H new ATOM 147 N ALA A 12 -4.526 10.167 5.137 1.00 0.00 N ATOM 148 CA ALA A 12 -5.878 9.601 5.265 1.00 0.00 C ATOM 149 C ALA A 12 -6.258 9.238 6.720 1.00 0.00 C ATOM 150 O ALA A 12 -5.759 8.266 7.284 1.00 0.00 O ATOM 151 CB ALA A 12 -6.018 8.390 4.339 1.00 0.00 C ATOM 0 H ALA A 12 -3.810 9.443 5.074 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.582 10.377 4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.020 7.972 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.852 8.700 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.282 7.635 4.614 1.00 0.00 H new ATOM 157 N CYS A 13 -7.171 10.015 7.310 1.00 0.00 N ATOM 158 CA CYS A 13 -7.747 9.859 8.638 1.00 0.00 C ATOM 159 C CYS A 13 -8.875 8.835 8.641 1.00 0.00 C ATOM 160 O CYS A 13 -9.859 8.983 7.912 1.00 0.00 O ATOM 161 CB CYS A 13 -8.358 11.204 8.976 1.00 0.00 C ATOM 162 SG CYS A 13 -9.384 11.305 10.432 1.00 0.00 S ATOM 0 H CYS A 13 -7.552 10.830 6.830 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.982 9.529 9.341 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.546 11.923 9.087 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.954 11.526 8.122 1.00 0.00 H new ATOM 167 N ALA A 14 -8.832 7.845 9.546 1.00 0.00 N ATOM 168 CA ALA A 14 -9.920 6.872 9.716 1.00 0.00 C ATOM 169 C ALA A 14 -11.305 7.464 10.077 1.00 0.00 C ATOM 170 O ALA A 14 -12.300 6.756 9.925 1.00 0.00 O ATOM 171 CB ALA A 14 -9.490 5.802 10.726 1.00 0.00 C ATOM 0 H ALA A 14 -8.045 7.697 10.178 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.081 6.433 8.731 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.295 5.078 10.854 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.599 5.292 10.359 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.270 6.273 11.684 1.00 0.00 H new ATOM 177 N ASN A 15 -11.430 8.752 10.453 1.00 0.00 N ATOM 178 CA ASN A 15 -12.743 9.424 10.479 1.00 0.00 C ATOM 179 C ASN A 15 -13.335 9.589 9.060 1.00 0.00 C ATOM 180 O ASN A 15 -14.559 9.595 8.928 1.00 0.00 O ATOM 181 CB ASN A 15 -12.681 10.757 11.259 1.00 0.00 C ATOM 182 CG ASN A 15 -14.006 11.498 11.277 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.181 12.500 10.595 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.965 11.037 12.053 1.00 0.00 N ATOM 0 H ASN A 15 -10.648 9.341 10.739 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.432 8.777 11.021 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.369 10.557 12.284 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.920 11.397 10.813 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.865 11.515 12.090 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.808 10.202 12.617 1.00 0.00 H new ATOM 191 N SER A 16 -12.482 9.637 8.019 1.00 0.00 N ATOM 192 CA SER A 16 -12.690 9.514 6.550 1.00 0.00 C ATOM 193 C SER A 16 -12.079 10.710 5.797 1.00 0.00 C ATOM 194 O SER A 16 -12.748 11.314 4.958 1.00 0.00 O ATOM 195 CB SER A 16 -14.150 9.294 6.099 1.00 0.00 C ATOM 196 OG SER A 16 -14.744 8.209 6.772 1.00 0.00 O ATOM 0 H SER A 16 -11.491 9.783 8.209 1.00 0.00 H new ATOM 0 HA SER A 16 -12.166 8.595 6.287 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.729 10.199 6.285 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.176 9.114 5.024 1.00 0.00 H new ATOM 0 HG SER A 16 -15.050 8.500 7.656 1.00 0.00 H new ATOM 202 N ARG A 17 -10.851 11.129 6.162 1.00 0.00 N ATOM 203 CA ARG A 17 -10.407 12.517 5.878 1.00 0.00 C ATOM 204 C ARG A 17 -9.063 12.630 5.167 1.00 0.00 C ATOM 205 O ARG A 17 -8.067 12.005 5.497 1.00 0.00 O ATOM 206 CB ARG A 17 -10.466 13.449 7.116 1.00 0.00 C ATOM 207 CG ARG A 17 -11.593 13.190 8.138 1.00 0.00 C ATOM 208 CD ARG A 17 -12.998 13.524 7.615 1.00 0.00 C ATOM 209 NE ARG A 17 -13.266 14.973 7.667 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.739 15.665 8.697 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.100 15.111 9.832 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.860 16.968 8.602 1.00 0.00 N ATOM 0 H ARG A 17 -10.163 10.548 6.641 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.150 12.872 5.164 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.512 13.378 7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.560 14.476 6.762 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.567 12.142 8.435 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.400 13.780 9.034 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.098 13.171 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.743 12.994 8.208 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.066 15.502 6.818 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.023 14.101 9.954 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.457 15.691 10.592 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.591 17.444 7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.223 17.505 9.390 1.00 0.00 H new ATOM 226 N CYS A 18 -8.977 13.511 4.159 1.00 0.00 N ATOM 227 CA CYS A 18 -7.681 13.840 3.556 1.00 0.00 C ATOM 228 C CYS A 18 -7.157 15.204 4.002 1.00 0.00 C ATOM 229 O CYS A 18 -7.765 16.243 3.755 1.00 0.00 O ATOM 230 CB CYS A 18 -7.572 13.490 2.074 1.00 0.00 C ATOM 231 SG CYS A 18 -7.996 14.694 0.795 1.00 0.00 S ATOM 0 H CYS A 18 -9.774 13.999 3.752 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.946 13.152 3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.541 13.184 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.199 12.614 1.907 1.00 0.00 H new ATOM 236 N ILE A 19 -6.041 15.143 4.728 1.00 0.00 N ATOM 237 CA ILE A 19 -5.265 16.275 5.246 1.00 0.00 C ATOM 238 C ILE A 19 -3.805 15.978 4.930 1.00 0.00 C ATOM 239 O ILE A 19 -3.590 14.815 4.605 1.00 0.00 O ATOM 240 CB ILE A 19 -5.466 16.445 6.772 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.303 15.126 7.569 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.807 17.142 7.052 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.541 14.246 7.772 1.00 0.00 C ATOM 0 H ILE A 19 -5.627 14.248 4.987 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.591 17.207 4.784 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.662 17.085 7.136 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.546 14.525 7.066 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.908 15.378 8.553 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.940 17.257 8.128 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.813 18.124 6.579 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.621 16.540 6.649 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.268 13.361 8.347 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.303 14.809 8.312 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.934 13.942 6.802 1.00 0.00 H new ATOM 255 N GLN A 20 -2.950 16.987 5.077 1.00 0.00 N ATOM 256 CA GLN A 20 -1.556 17.010 4.684 1.00 0.00 C ATOM 257 C GLN A 20 -0.615 16.466 5.763 1.00 0.00 C ATOM 258 O GLN A 20 -0.850 16.759 6.938 1.00 0.00 O ATOM 259 CB GLN A 20 -1.171 18.464 4.323 1.00 0.00 C ATOM 260 CG GLN A 20 -1.285 19.415 5.533 1.00 0.00 C ATOM 261 CD GLN A 20 -0.947 20.882 5.318 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.935 21.639 6.282 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.666 21.328 4.109 1.00 0.00 N ATOM 0 H GLN A 20 -3.239 17.867 5.504 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.441 16.351 3.824 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.150 18.484 3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.817 18.821 3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.307 19.359 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.635 19.034 6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.679 20.689 3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.436 22.312 3.969 1.00 0.00 H new ATOM 272 N GLU A 21 0.450 15.806 5.296 1.00 0.00 N ATOM 273 CA GLU A 21 1.395 14.971 6.037 1.00 0.00 C ATOM 274 C GLU A 21 2.106 15.693 7.181 1.00 0.00 C ATOM 275 O GLU A 21 2.488 15.016 8.127 1.00 0.00 O ATOM 276 CB GLU A 21 2.369 14.341 5.018 1.00 0.00 C ATOM 277 CG GLU A 21 3.517 13.523 5.633 1.00 0.00 C ATOM 278 CD GLU A 21 3.953 12.355 4.739 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.214 11.338 4.730 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.027 12.463 4.110 1.00 0.00 O ATOM 0 H GLU A 21 0.691 15.847 4.306 1.00 0.00 H new ATOM 0 HA GLU A 21 0.840 14.187 6.553 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.802 13.695 4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.797 15.136 4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.370 14.178 5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.204 13.136 6.603 1.00 0.00 H new ATOM 287 N ARG A 22 2.124 17.039 7.240 1.00 0.00 N ATOM 288 CA ARG A 22 2.506 17.756 8.466 1.00 0.00 C ATOM 289 C ARG A 22 1.788 17.148 9.683 1.00 0.00 C ATOM 290 O ARG A 22 2.360 17.118 10.767 1.00 0.00 O ATOM 291 CB ARG A 22 2.249 19.272 8.304 1.00 0.00 C ATOM 292 CG ARG A 22 2.155 20.015 9.656 1.00 0.00 C ATOM 293 CD ARG A 22 1.314 21.294 9.632 1.00 0.00 C ATOM 294 NE ARG A 22 0.177 21.246 10.596 1.00 0.00 N ATOM 295 CZ ARG A 22 0.166 20.839 11.870 1.00 0.00 C ATOM 296 NH1 ARG A 22 1.243 20.700 12.602 1.00 0.00 N ATOM 297 NH2 ARG A 22 -0.946 20.483 12.460 1.00 0.00 N ATOM 0 H ARG A 22 1.880 17.646 6.457 1.00 0.00 H new ATOM 0 HA ARG A 22 3.575 17.639 8.642 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.051 19.710 7.710 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.323 19.421 7.748 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.736 19.336 10.399 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.163 20.266 9.987 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.950 22.148 9.867 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.927 21.452 8.625 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.719 21.569 10.232 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.160 20.907 12.205 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.165 20.385 13.569 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.827 20.513 11.947 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.932 20.176 13.433 1.00 0.00 H new ATOM 311 N TRP A 23 0.525 16.743 9.505 1.00 0.00 N ATOM 312 CA TRP A 23 -0.396 16.436 10.593 1.00 0.00 C ATOM 313 C TRP A 23 -0.140 14.967 11.067 1.00 0.00 C ATOM 314 O TRP A 23 -0.519 14.474 12.138 1.00 0.00 O ATOM 315 CB TRP A 23 -1.825 16.774 10.094 1.00 0.00 C ATOM 316 CG TRP A 23 -2.185 18.164 9.565 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.344 19.065 9.006 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.504 18.808 9.446 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.010 20.192 8.571 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.349 20.098 8.847 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.830 18.436 9.749 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.421 20.970 8.605 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.916 19.312 9.548 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.716 20.578 8.976 1.00 0.00 C ATOM 0 H TRP A 23 0.112 16.619 8.581 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.248 17.035 11.491 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.058 16.064 9.300 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.505 16.564 10.919 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.278 18.919 8.912 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.567 20.986 8.108 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.019 17.450 10.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.252 21.930 8.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.911 19.006 9.837 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.552 21.245 8.823 1.00 0.00 H new ATOM 335 N LYS A 24 0.669 14.200 10.297 1.00 0.00 N ATOM 336 CA LYS A 24 1.232 12.921 10.732 1.00 0.00 C ATOM 337 C LYS A 24 2.384 13.220 11.691 1.00 0.00 C ATOM 338 O LYS A 24 3.299 13.955 11.324 1.00 0.00 O ATOM 339 CB LYS A 24 1.767 12.155 9.509 1.00 0.00 C ATOM 340 CG LYS A 24 0.683 11.874 8.463 1.00 0.00 C ATOM 341 CD LYS A 24 1.279 11.302 7.165 1.00 0.00 C ATOM 342 CE LYS A 24 0.609 10.052 6.595 1.00 0.00 C ATOM 343 NZ LYS A 24 1.060 9.853 5.195 1.00 0.00 N ATOM 0 H LYS A 24 0.945 14.463 9.351 1.00 0.00 H new ATOM 0 HA LYS A 24 0.472 12.315 11.225 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.570 12.731 9.048 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.201 11.211 9.839 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.043 11.171 8.871 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.144 12.795 8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.248 12.082 6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.329 11.073 7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.863 9.181 7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.475 10.158 6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.324 10.190 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.937 10.388 5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.235 8.842 5.027 1.00 0.00 H new ATOM 357 N CYS A 25 2.363 12.627 12.887 1.00 0.00 N ATOM 358 CA CYS A 25 3.370 12.861 13.941 1.00 0.00 C ATOM 359 C CYS A 25 3.347 14.289 14.531 1.00 0.00 C ATOM 360 O CYS A 25 4.335 14.724 15.124 1.00 0.00 O ATOM 361 CB CYS A 25 4.813 12.601 13.438 1.00 0.00 C ATOM 362 SG CYS A 25 5.191 11.202 12.362 1.00 0.00 S ATOM 0 H CYS A 25 1.640 11.962 13.160 1.00 0.00 H new ATOM 0 HA CYS A 25 3.092 12.151 14.720 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.134 13.501 12.914 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.445 12.503 14.321 1.00 0.00 H new ATOM 367 N ASP A 26 2.294 15.072 14.317 1.00 0.00 N ATOM 368 CA ASP A 26 2.192 16.470 14.732 1.00 0.00 C ATOM 369 C ASP A 26 1.842 16.619 16.216 1.00 0.00 C ATOM 370 O ASP A 26 2.123 17.656 16.814 1.00 0.00 O ATOM 371 CB ASP A 26 1.212 17.159 13.776 1.00 0.00 C ATOM 372 CG ASP A 26 0.035 17.920 14.380 1.00 0.00 C ATOM 373 OD1 ASP A 26 -1.048 17.335 14.593 1.00 0.00 O ATOM 374 OD2 ASP A 26 0.194 19.164 14.512 1.00 0.00 O ATOM 0 H ASP A 26 1.459 14.741 13.834 1.00 0.00 H new ATOM 0 HA ASP A 26 3.160 16.966 14.658 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.781 17.857 13.161 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.810 16.399 13.106 1.00 0.00 H new ATOM 379 N GLY A 27 1.311 15.556 16.825 1.00 0.00 N ATOM 380 CA GLY A 27 0.966 15.498 18.234 1.00 0.00 C ATOM 381 C GLY A 27 -0.486 15.858 18.549 1.00 0.00 C ATOM 382 O GLY A 27 -0.838 15.780 19.725 1.00 0.00 O ATOM 0 H GLY A 27 1.106 14.689 16.329 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.165 14.492 18.602 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.621 16.174 18.783 1.00 0.00 H new ATOM 386 N ASP A 28 -1.329 16.197 17.557 1.00 0.00 N ATOM 387 CA ASP A 28 -2.769 16.353 17.770 1.00 0.00 C ATOM 388 C ASP A 28 -3.631 15.373 16.951 1.00 0.00 C ATOM 389 O ASP A 28 -3.375 14.918 15.828 1.00 0.00 O ATOM 390 CB ASP A 28 -3.202 17.822 17.578 1.00 0.00 C ATOM 391 CG ASP A 28 -4.586 18.161 18.171 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.127 17.352 18.970 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.098 19.249 17.831 1.00 0.00 O ATOM 0 H ASP A 28 -1.030 16.368 16.597 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.955 16.082 18.809 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.455 18.471 18.036 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.211 18.049 16.512 1.00 0.00 H new ATOM 398 N ASN A 29 -4.792 15.074 17.547 1.00 0.00 N ATOM 399 CA ASN A 29 -5.983 14.486 16.940 1.00 0.00 C ATOM 400 C ASN A 29 -6.555 15.407 15.843 1.00 0.00 C ATOM 401 O ASN A 29 -7.743 15.736 15.813 1.00 0.00 O ATOM 402 CB ASN A 29 -7.070 14.146 17.993 1.00 0.00 C ATOM 403 CG ASN A 29 -6.661 14.094 19.464 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.726 13.049 20.098 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.271 15.192 20.088 1.00 0.00 N ATOM 0 H ASN A 29 -4.929 15.252 18.542 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.675 13.547 16.479 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.869 14.881 17.896 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.495 13.177 17.731 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.031 15.158 21.079 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.210 16.074 19.579 1.00 0.00 H new ATOM 412 N ASP A 30 -5.719 15.795 14.892 1.00 0.00 N ATOM 413 CA ASP A 30 -6.070 16.577 13.723 1.00 0.00 C ATOM 414 C ASP A 30 -7.196 15.872 12.935 1.00 0.00 C ATOM 415 O ASP A 30 -8.079 16.501 12.350 1.00 0.00 O ATOM 416 CB ASP A 30 -4.750 16.762 12.964 1.00 0.00 C ATOM 417 CG ASP A 30 -4.363 15.545 12.122 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.086 15.319 11.123 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.349 14.870 12.404 1.00 0.00 O ATOM 0 H ASP A 30 -4.727 15.559 14.919 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.489 17.558 13.946 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.831 17.634 12.315 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.954 16.969 13.679 1.00 0.00 H new ATOM 424 N CYS A 31 -7.201 14.540 13.055 1.00 0.00 N ATOM 425 CA CYS A 31 -8.157 13.587 12.543 1.00 0.00 C ATOM 426 C CYS A 31 -9.469 13.462 13.338 1.00 0.00 C ATOM 427 O CYS A 31 -10.420 12.863 12.838 1.00 0.00 O ATOM 428 CB CYS A 31 -7.372 12.270 12.457 1.00 0.00 C ATOM 429 SG CYS A 31 -8.216 10.755 11.975 1.00 0.00 S ATOM 0 H CYS A 31 -6.455 14.069 13.567 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.538 13.917 11.577 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.554 12.424 11.753 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.923 12.095 13.435 1.00 0.00 H new ATOM 434 N LEU A 32 -9.560 13.987 14.566 1.00 0.00 N ATOM 435 CA LEU A 32 -10.675 13.829 15.523 1.00 0.00 C ATOM 436 C LEU A 32 -10.908 12.383 16.017 1.00 0.00 C ATOM 437 O LEU A 32 -11.266 12.183 17.173 1.00 0.00 O ATOM 438 CB LEU A 32 -11.938 14.557 14.988 1.00 0.00 C ATOM 439 CG LEU A 32 -13.095 13.697 14.426 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.107 13.297 15.506 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.854 14.493 13.359 1.00 0.00 C ATOM 0 H LEU A 32 -8.814 14.570 14.946 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.386 14.325 16.450 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.339 15.166 15.798 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.620 15.241 14.202 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.643 12.794 14.014 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.898 12.695 15.058 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.603 12.717 16.280 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.540 14.194 15.949 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.669 13.886 12.964 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.260 15.402 13.803 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.173 14.758 12.550 1.00 0.00 H new ATOM 453 N ASP A 33 -10.647 11.383 15.170 1.00 0.00 N ATOM 454 CA ASP A 33 -10.581 9.949 15.473 1.00 0.00 C ATOM 455 C ASP A 33 -9.267 9.598 16.186 1.00 0.00 C ATOM 456 O ASP A 33 -9.208 8.605 16.906 1.00 0.00 O ATOM 457 CB ASP A 33 -10.756 9.191 14.137 1.00 0.00 C ATOM 458 CG ASP A 33 -9.925 7.914 13.961 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.745 8.045 13.549 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.511 6.826 14.133 1.00 0.00 O ATOM 0 H ASP A 33 -10.463 11.567 14.184 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.373 9.655 16.162 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.809 8.931 14.028 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.510 9.873 13.323 1.00 0.00 H new ATOM 465 N ASN A 34 -8.254 10.455 16.011 1.00 0.00 N ATOM 466 CA ASN A 34 -6.854 10.236 16.337 1.00 0.00 C ATOM 467 C ASN A 34 -6.296 8.998 15.619 1.00 0.00 C ATOM 468 O ASN A 34 -6.270 7.895 16.166 1.00 0.00 O ATOM 469 CB ASN A 34 -6.660 10.236 17.866 1.00 0.00 C ATOM 470 CG ASN A 34 -5.202 10.413 18.241 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.313 9.858 17.626 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.897 11.208 19.244 1.00 0.00 N ATOM 0 H ASN A 34 -8.409 11.380 15.610 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.255 11.064 15.957 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.251 11.038 18.309 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.032 9.299 18.281 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.921 11.354 19.500 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.637 11.678 19.766 1.00 0.00 H new ATOM 479 N SER A 35 -5.841 9.204 14.377 1.00 0.00 N ATOM 480 CA SER A 35 -5.222 8.162 13.569 1.00 0.00 C ATOM 481 C SER A 35 -3.717 8.348 13.595 1.00 0.00 C ATOM 482 O SER A 35 -3.035 7.516 14.166 1.00 0.00 O ATOM 483 CB SER A 35 -5.792 8.167 12.146 1.00 0.00 C ATOM 484 OG SER A 35 -7.015 7.467 12.005 1.00 0.00 O ATOM 0 H SER A 35 -5.895 10.107 13.907 1.00 0.00 H new ATOM 0 HA SER A 35 -5.450 7.181 13.985 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.940 9.200 11.830 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.057 7.729 11.471 1.00 0.00 H new ATOM 0 HG SER A 35 -7.517 7.513 12.845 1.00 0.00 H new ATOM 490 N ASP A 36 -3.255 9.479 13.074 1.00 0.00 N ATOM 491 CA ASP A 36 -1.945 10.087 13.157 1.00 0.00 C ATOM 492 C ASP A 36 -1.254 9.721 14.468 1.00 0.00 C ATOM 493 O ASP A 36 -0.293 8.950 14.626 1.00 0.00 O ATOM 494 CB ASP A 36 -2.123 11.633 12.954 1.00 0.00 C ATOM 495 CG ASP A 36 -3.441 12.320 13.488 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.523 11.666 13.476 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.444 13.492 13.916 1.00 0.00 O ATOM 0 H ASP A 36 -3.877 10.061 12.512 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.286 9.709 12.375 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.276 12.129 13.429 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.054 11.836 11.885 1.00 0.00 H new ATOM 502 N GLU A 37 -1.823 10.274 15.526 1.00 0.00 N ATOM 503 CA GLU A 37 -1.218 10.229 16.842 1.00 0.00 C ATOM 504 C GLU A 37 -1.575 8.959 17.611 1.00 0.00 C ATOM 505 O GLU A 37 -1.359 8.894 18.823 1.00 0.00 O ATOM 506 CB GLU A 37 -1.432 11.549 17.583 1.00 0.00 C ATOM 507 CG GLU A 37 -1.373 12.727 16.609 1.00 0.00 C ATOM 508 CD GLU A 37 -0.010 12.929 15.929 1.00 0.00 C ATOM 509 OE1 GLU A 37 1.006 12.316 16.362 1.00 0.00 O ATOM 510 OE2 GLU A 37 0.072 13.781 15.017 1.00 0.00 O ATOM 0 H GLU A 37 -2.716 10.766 15.495 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.137 10.143 16.732 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.397 11.536 18.089 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.670 11.668 18.353 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.130 12.582 15.839 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.635 13.639 17.146 1.00 0.00 H new ATOM 517 N ALA A 38 -2.024 7.913 16.905 1.00 0.00 N ATOM 518 CA ALA A 38 -1.968 6.541 17.370 1.00 0.00 C ATOM 519 C ALA A 38 -0.929 5.801 16.501 1.00 0.00 C ATOM 520 O ALA A 38 -1.088 5.900 15.283 1.00 0.00 O ATOM 521 CB ALA A 38 -3.371 5.957 17.180 1.00 0.00 C ATOM 0 H ALA A 38 -2.442 8.009 15.980 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.676 6.452 18.416 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.382 4.920 17.517 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.088 6.536 17.763 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.643 5.999 16.125 1.00 0.00 H new ATOM 527 N PRO A 39 0.036 5.056 17.084 1.00 0.00 N ATOM 528 CA PRO A 39 1.200 4.466 16.402 1.00 0.00 C ATOM 529 C PRO A 39 0.861 3.322 15.423 1.00 0.00 C ATOM 530 O PRO A 39 1.722 2.524 15.062 1.00 0.00 O ATOM 531 CB PRO A 39 2.144 4.031 17.533 1.00 0.00 C ATOM 532 CG PRO A 39 1.189 3.701 18.675 1.00 0.00 C ATOM 533 CD PRO A 39 0.107 4.764 18.512 1.00 0.00 C ATOM 0 HA PRO A 39 1.664 5.197 15.740 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.744 3.167 17.247 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.839 4.825 17.806 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.785 2.693 18.588 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.679 3.765 19.646 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.852 4.404 18.884 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.353 5.661 19.081 1.00 0.00 H new ATOM 541 N ALA A 40 -0.390 3.264 14.962 1.00 0.00 N ATOM 542 CA ALA A 40 -0.760 2.652 13.691 1.00 0.00 C ATOM 543 C ALA A 40 -0.312 3.542 12.516 1.00 0.00 C ATOM 544 O ALA A 40 -0.133 3.045 11.405 1.00 0.00 O ATOM 545 CB ALA A 40 -2.279 2.450 13.674 1.00 0.00 C ATOM 0 H ALA A 40 -1.185 3.648 15.472 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.263 1.688 13.582 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.575 1.993 12.730 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.569 1.799 14.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.776 3.414 13.781 1.00 0.00 H new ATOM 551 N LEU A 41 -0.091 4.839 12.783 1.00 0.00 N ATOM 552 CA LEU A 41 0.426 5.821 11.842 1.00 0.00 C ATOM 553 C LEU A 41 1.745 6.354 12.374 1.00 0.00 C ATOM 554 O LEU A 41 2.787 5.897 11.909 1.00 0.00 O ATOM 555 CB LEU A 41 -0.613 6.920 11.570 1.00 0.00 C ATOM 556 CG LEU A 41 -0.269 7.716 10.295 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.506 8.376 9.695 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.804 8.787 10.490 1.00 0.00 C ATOM 0 H LEU A 41 -0.279 5.240 13.702 1.00 0.00 H new ATOM 0 HA LEU A 41 0.619 5.359 10.874 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.601 6.471 11.465 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.660 7.598 12.422 1.00 0.00 H new ATOM 0 HG LEU A 41 0.134 6.967 9.614 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.225 8.928 8.798 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.237 7.610 9.436 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.941 9.062 10.422 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.984 9.298 9.544 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.467 9.509 11.234 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.727 8.319 10.831 1.00 0.00 H new ATOM 570 N CYS A 42 1.723 7.289 13.337 1.00 0.00 N ATOM 571 CA CYS A 42 2.974 7.784 13.915 1.00 0.00 C ATOM 572 C CYS A 42 2.997 7.897 15.445 1.00 0.00 C ATOM 573 O CYS A 42 3.783 7.189 16.068 1.00 0.00 O ATOM 574 CB CYS A 42 3.330 9.108 13.251 1.00 0.00 C ATOM 575 SG CYS A 42 5.020 9.618 13.597 1.00 0.00 S ATOM 0 H CYS A 42 0.875 7.706 13.721 1.00 0.00 H new ATOM 0 HA CYS A 42 3.731 7.028 13.707 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.194 9.019 12.173 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.643 9.880 13.596 1.00 0.00 H new ATOM 580 N HIS A 43 2.196 8.795 16.039 1.00 0.00 N ATOM 581 CA HIS A 43 2.322 9.269 17.426 1.00 0.00 C ATOM 582 C HIS A 43 3.710 9.839 17.758 1.00 0.00 C ATOM 583 O HIS A 43 4.588 9.127 18.242 1.00 0.00 O ATOM 584 CB HIS A 43 1.902 8.145 18.396 1.00 0.00 C ATOM 585 CG HIS A 43 1.846 8.551 19.850 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.711 8.912 20.532 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.883 8.557 20.745 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.049 9.127 21.814 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.366 8.938 21.987 1.00 0.00 N ATOM 0 H HIS A 43 1.413 9.227 15.548 1.00 0.00 H new ATOM 0 HA HIS A 43 1.644 10.114 17.548 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.921 7.775 18.098 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.600 7.315 18.292 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.224 9.001 20.135 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.913 8.312 20.530 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.359 9.412 22.595 1.00 0.00 H new