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= 0.529! K(o=1!,f=-8.2) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.51 K(o=1,f=-7!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0034 K(o=-0.0034,f=-1.7!) USER MOD Single : A 16 SER OG : rot 86:sc= 1.13 USER MOD Single : A 20 GLN : amide:sc= 0.472 K(o=0.47,f=-6.3!) USER MOD Single : A 24 LYS NZ :NH3+ -140:sc= 1.16 (180deg=-0.713) USER MOD Single : A 35 SER OG : rot 37:sc= 0.847 USER MOD Single : A 43 HIS : no HE2:sc= 1.06 K(o=1.1,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.724 12.774 -0.626 1.00 0.00 N ATOM 65 CA CYS A 6 -4.962 14.196 -0.884 1.00 0.00 C ATOM 66 C CYS A 6 -4.097 14.614 -2.078 1.00 0.00 C ATOM 67 O CYS A 6 -4.607 15.060 -3.103 1.00 0.00 O ATOM 68 CB CYS A 6 -4.649 15.010 0.390 1.00 0.00 C ATOM 69 SG CYS A 6 -5.941 16.135 0.996 1.00 0.00 S ATOM 0 HA CYS A 6 -6.006 14.388 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.410 14.308 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.750 15.598 0.203 1.00 0.00 H new ATOM 74 N GLN A 7 -2.784 14.402 -1.939 1.00 0.00 N ATOM 75 CA GLN A 7 -1.734 14.510 -2.949 1.00 0.00 C ATOM 76 C GLN A 7 -0.759 13.321 -2.736 1.00 0.00 C ATOM 77 O GLN A 7 -0.874 12.632 -1.713 1.00 0.00 O ATOM 78 CB GLN A 7 -1.045 15.889 -2.827 1.00 0.00 C ATOM 79 CG GLN A 7 -2.027 17.072 -2.724 1.00 0.00 C ATOM 80 CD GLN A 7 -1.378 18.392 -3.127 1.00 0.00 C ATOM 81 OE1 GLN A 7 -0.878 19.153 -2.317 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.361 18.718 -4.406 1.00 0.00 N ATOM 0 H GLN A 7 -2.398 14.126 -1.036 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.130 14.452 -3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.402 15.886 -1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.400 16.040 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.890 16.883 -3.362 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.397 17.148 -1.702 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.775 18.093 -5.097 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.934 19.595 -4.703 1.00 0.00 H new ATOM 91 N PRO A 8 0.191 13.024 -3.652 1.00 0.00 N ATOM 92 CA PRO A 8 1.098 11.880 -3.514 1.00 0.00 C ATOM 93 C PRO A 8 2.209 12.112 -2.471 1.00 0.00 C ATOM 94 O PRO A 8 3.379 12.279 -2.809 1.00 0.00 O ATOM 95 CB PRO A 8 1.608 11.594 -4.932 1.00 0.00 C ATOM 96 CG PRO A 8 1.604 12.975 -5.577 1.00 0.00 C ATOM 97 CD PRO A 8 0.369 13.635 -4.964 1.00 0.00 C ATOM 0 HA PRO A 8 0.587 11.005 -3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.606 11.155 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.959 10.898 -5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.514 13.530 -5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.532 12.913 -6.663 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.507 14.713 -4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.509 13.476 -5.590 1.00 0.00 H new ATOM 105 N GLY A 9 1.821 12.075 -1.192 1.00 0.00 N ATOM 106 CA GLY A 9 2.709 12.214 -0.032 1.00 0.00 C ATOM 107 C GLY A 9 2.015 12.835 1.180 1.00 0.00 C ATOM 108 O GLY A 9 2.544 13.778 1.752 1.00 0.00 O ATOM 0 H GLY A 9 0.845 11.943 -0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.097 11.233 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.565 12.829 -0.308 1.00 0.00 H new ATOM 112 N GLU A 10 0.808 12.358 1.517 1.00 0.00 N ATOM 113 CA GLU A 10 -0.122 13.017 2.445 1.00 0.00 C ATOM 114 C GLU A 10 -0.742 12.034 3.453 1.00 0.00 C ATOM 115 O GLU A 10 -0.388 10.852 3.487 1.00 0.00 O ATOM 116 CB GLU A 10 -1.195 13.764 1.626 1.00 0.00 C ATOM 117 CG GLU A 10 -0.640 14.945 0.812 1.00 0.00 C ATOM 118 CD GLU A 10 -0.289 16.166 1.672 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.527 16.031 2.616 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.918 17.222 1.439 1.00 0.00 O ATOM 0 H GLU A 10 0.443 11.482 1.143 1.00 0.00 H new ATOM 0 HA GLU A 10 0.433 13.735 3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.676 13.060 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.966 14.131 2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.251 14.620 0.275 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.375 15.237 0.062 1.00 0.00 H new ATOM 127 N PHE A 11 -1.658 12.509 4.311 1.00 0.00 N ATOM 128 CA PHE A 11 -2.328 11.735 5.363 1.00 0.00 C ATOM 129 C PHE A 11 -3.817 11.353 5.097 1.00 0.00 C ATOM 130 O PHE A 11 -4.785 12.101 4.897 1.00 0.00 O ATOM 131 CB PHE A 11 -2.074 12.392 6.727 1.00 0.00 C ATOM 132 CG PHE A 11 -2.783 11.768 7.923 1.00 0.00 C ATOM 133 CD1 PHE A 11 -2.982 10.375 8.022 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.252 12.595 8.959 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.737 9.833 9.077 1.00 0.00 C ATOM 136 CE2 PHE A 11 -3.997 12.049 10.013 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.259 10.677 10.065 1.00 0.00 C ATOM 0 H PHE A 11 -1.963 13.482 4.288 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.866 10.748 5.361 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.001 12.376 6.919 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.370 13.439 6.662 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.550 9.719 7.281 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.038 13.653 8.942 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.914 8.769 9.125 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.372 12.695 10.793 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.861 10.270 10.864 1.00 0.00 H new ATOM 147 N ALA A 12 -4.031 10.027 5.128 1.00 0.00 N ATOM 148 CA ALA A 12 -5.322 9.339 5.096 1.00 0.00 C ATOM 149 C ALA A 12 -5.818 8.940 6.507 1.00 0.00 C ATOM 150 O ALA A 12 -5.294 8.009 7.117 1.00 0.00 O ATOM 151 CB ALA A 12 -5.159 8.087 4.218 1.00 0.00 C ATOM 0 H ALA A 12 -3.253 9.369 5.179 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.073 10.016 4.688 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.106 7.549 4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.862 8.384 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.394 7.439 4.646 1.00 0.00 H new ATOM 157 N CYS A 13 -6.839 9.636 7.016 1.00 0.00 N ATOM 158 CA CYS A 13 -7.457 9.416 8.318 1.00 0.00 C ATOM 159 C CYS A 13 -8.558 8.368 8.249 1.00 0.00 C ATOM 160 O CYS A 13 -9.537 8.527 7.515 1.00 0.00 O ATOM 161 CB CYS A 13 -8.101 10.727 8.708 1.00 0.00 C ATOM 162 SG CYS A 13 -9.166 10.739 10.144 1.00 0.00 S ATOM 0 H CYS A 13 -7.274 10.403 6.504 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.702 9.073 9.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.306 11.454 8.875 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.683 11.080 7.857 1.00 0.00 H new ATOM 167 N ALA A 14 -8.489 7.335 9.102 1.00 0.00 N ATOM 168 CA ALA A 14 -9.540 6.320 9.230 1.00 0.00 C ATOM 169 C ALA A 14 -10.952 6.850 9.589 1.00 0.00 C ATOM 170 O ALA A 14 -11.918 6.116 9.389 1.00 0.00 O ATOM 171 CB ALA A 14 -9.082 5.251 10.225 1.00 0.00 C ATOM 0 H ALA A 14 -7.696 7.181 9.725 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.672 5.899 8.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.858 4.492 10.326 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.165 4.786 9.863 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.897 5.712 11.195 1.00 0.00 H new ATOM 177 N ASN A 15 -11.124 8.115 10.023 1.00 0.00 N ATOM 178 CA ASN A 15 -12.461 8.733 10.072 1.00 0.00 C ATOM 179 C ASN A 15 -13.048 8.940 8.658 1.00 0.00 C ATOM 180 O ASN A 15 -14.267 8.855 8.503 1.00 0.00 O ATOM 181 CB ASN A 15 -12.449 10.037 10.900 1.00 0.00 C ATOM 182 CG ASN A 15 -13.820 10.686 10.977 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.106 11.654 10.289 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.707 10.168 11.804 1.00 0.00 N ATOM 0 H ASN A 15 -10.366 8.719 10.340 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.126 8.038 10.585 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.095 9.821 11.908 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.742 10.739 10.458 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.639 10.576 11.872 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.461 9.360 12.375 1.00 0.00 H new ATOM 191 N SER A 16 -12.184 9.125 7.642 1.00 0.00 N ATOM 192 CA SER A 16 -12.359 9.095 6.166 1.00 0.00 C ATOM 193 C SER A 16 -11.788 10.367 5.520 1.00 0.00 C ATOM 194 O SER A 16 -12.490 11.042 4.765 1.00 0.00 O ATOM 195 CB SER A 16 -13.798 8.842 5.666 1.00 0.00 C ATOM 196 OG SER A 16 -14.346 7.676 6.230 1.00 0.00 O ATOM 0 H SER A 16 -11.209 9.328 7.863 1.00 0.00 H new ATOM 0 HA SER A 16 -11.793 8.220 5.848 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.426 9.697 5.916 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.796 8.755 4.580 1.00 0.00 H new ATOM 0 HG SER A 16 -14.749 7.890 7.097 1.00 0.00 H new ATOM 202 N ARG A 17 -10.548 10.756 5.882 1.00 0.00 N ATOM 203 CA ARG A 17 -10.073 12.137 5.621 1.00 0.00 C ATOM 204 C ARG A 17 -8.748 12.234 4.869 1.00 0.00 C ATOM 205 O ARG A 17 -7.744 11.598 5.158 1.00 0.00 O ATOM 206 CB ARG A 17 -10.068 13.046 6.876 1.00 0.00 C ATOM 207 CG ARG A 17 -11.177 12.827 7.926 1.00 0.00 C ATOM 208 CD ARG A 17 -12.584 13.214 7.458 1.00 0.00 C ATOM 209 NE ARG A 17 -12.711 14.664 7.227 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.683 15.270 6.557 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.660 14.595 5.995 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.687 16.577 6.439 1.00 0.00 N ATOM 0 H ARG A 17 -9.869 10.152 6.345 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.832 12.524 4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.106 12.924 7.374 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.124 14.081 6.540 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.181 11.777 8.217 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.934 13.404 8.818 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.820 12.679 6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.313 12.901 8.205 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.982 15.259 7.620 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.685 13.578 6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.394 15.088 5.486 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.942 17.130 6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.435 17.040 5.923 1.00 0.00 H new ATOM 226 N CYS A 18 -8.692 13.139 3.884 1.00 0.00 N ATOM 227 CA CYS A 18 -7.409 13.587 3.343 1.00 0.00 C ATOM 228 C CYS A 18 -6.994 14.913 3.987 1.00 0.00 C ATOM 229 O CYS A 18 -7.711 15.911 3.916 1.00 0.00 O ATOM 230 CB CYS A 18 -7.384 13.585 1.810 1.00 0.00 C ATOM 231 SG CYS A 18 -7.694 15.095 0.858 1.00 0.00 S ATOM 0 H CYS A 18 -9.510 13.569 3.452 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.642 12.861 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.403 13.216 1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.116 12.847 1.482 1.00 0.00 H new ATOM 236 N ILE A 19 -5.839 14.883 4.645 1.00 0.00 N ATOM 237 CA ILE A 19 -5.127 16.033 5.214 1.00 0.00 C ATOM 238 C ILE A 19 -3.644 15.792 4.952 1.00 0.00 C ATOM 239 O ILE A 19 -3.372 14.657 4.574 1.00 0.00 O ATOM 240 CB ILE A 19 -5.382 16.145 6.736 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.222 14.792 7.468 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.740 16.808 7.016 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.447 13.886 7.611 1.00 0.00 C ATOM 0 H ILE A 19 -5.343 14.007 4.807 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.472 16.962 4.761 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.609 16.793 7.148 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.450 14.224 6.949 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.846 15.000 8.470 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.897 16.876 8.093 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.752 17.809 6.584 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.535 16.211 6.570 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.168 12.979 8.147 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.225 14.411 8.166 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.822 13.623 6.622 1.00 0.00 H new ATOM 255 N GLN A 20 -2.813 16.798 5.215 1.00 0.00 N ATOM 256 CA GLN A 20 -1.426 16.839 4.807 1.00 0.00 C ATOM 257 C GLN A 20 -0.463 16.326 5.877 1.00 0.00 C ATOM 258 O GLN A 20 -0.713 16.603 7.052 1.00 0.00 O ATOM 259 CB GLN A 20 -1.060 18.282 4.395 1.00 0.00 C ATOM 260 CG GLN A 20 -1.252 19.326 5.516 1.00 0.00 C ATOM 261 CD GLN A 20 -0.711 20.723 5.226 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.513 21.513 6.145 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.470 21.086 3.980 1.00 0.00 N ATOM 0 H GLN A 20 -3.102 17.627 5.733 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.317 16.163 3.959 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.020 18.302 4.069 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.669 18.569 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.317 19.408 5.731 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.772 18.952 6.420 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.634 20.430 3.217 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.119 22.023 3.780 1.00 0.00 H new ATOM 272 N GLU A 21 0.626 15.714 5.396 1.00 0.00 N ATOM 273 CA GLU A 21 1.645 14.932 6.108 1.00 0.00 C ATOM 274 C GLU A 21 2.275 15.671 7.295 1.00 0.00 C ATOM 275 O GLU A 21 2.690 15.031 8.252 1.00 0.00 O ATOM 276 CB GLU A 21 2.661 14.453 5.055 1.00 0.00 C ATOM 277 CG GLU A 21 3.912 13.749 5.596 1.00 0.00 C ATOM 278 CD GLU A 21 4.315 12.520 4.763 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.558 11.516 4.806 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.407 12.549 4.157 1.00 0.00 O ATOM 0 H GLU A 21 0.837 15.758 4.399 1.00 0.00 H new ATOM 0 HA GLU A 21 1.184 14.071 6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.152 13.772 4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.979 15.315 4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.741 14.456 5.615 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.732 13.441 6.626 1.00 0.00 H new ATOM 287 N ARG A 22 2.193 17.005 7.331 1.00 0.00 N ATOM 288 CA ARG A 22 2.517 17.816 8.514 1.00 0.00 C ATOM 289 C ARG A 22 1.803 17.310 9.782 1.00 0.00 C ATOM 290 O ARG A 22 2.321 17.510 10.875 1.00 0.00 O ATOM 291 CB ARG A 22 2.220 19.290 8.181 1.00 0.00 C ATOM 292 CG ARG A 22 2.010 20.196 9.407 1.00 0.00 C ATOM 293 CD ARG A 22 1.599 21.601 8.958 1.00 0.00 C ATOM 294 NE ARG A 22 0.638 22.189 9.910 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.544 22.736 9.654 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.028 22.885 8.438 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.297 23.137 10.651 1.00 0.00 N ATOM 0 H ARG A 22 1.896 17.561 6.529 1.00 0.00 H new ATOM 0 HA ARG A 22 3.576 17.723 8.753 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.044 19.688 7.589 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.328 19.335 7.556 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.242 19.773 10.054 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.928 20.247 9.993 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.481 22.237 8.883 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.153 21.555 7.964 1.00 0.00 H new ATOM 0 HE ARG A 22 0.918 22.173 10.891 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.487 22.572 7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.944 23.313 8.303 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.972 23.027 11.612 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.207 23.559 10.465 1.00 0.00 H new ATOM 311 N TRP A 23 0.629 16.683 9.631 1.00 0.00 N ATOM 312 CA TRP A 23 -0.272 16.314 10.725 1.00 0.00 C ATOM 313 C TRP A 23 0.045 14.852 11.183 1.00 0.00 C ATOM 314 O TRP A 23 -0.405 14.274 12.183 1.00 0.00 O ATOM 315 CB TRP A 23 -1.725 16.582 10.237 1.00 0.00 C ATOM 316 CG TRP A 23 -2.154 17.935 9.661 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.357 18.867 9.085 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.504 18.513 9.517 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.071 19.961 8.662 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.406 19.809 8.920 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.816 18.079 9.787 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.512 20.635 8.666 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.940 18.904 9.577 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.794 20.182 9.019 1.00 0.00 C ATOM 0 H TRP A 23 0.271 16.411 8.715 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.136 16.913 11.626 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.943 15.833 9.475 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.382 16.378 11.082 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.288 18.762 8.972 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.660 20.780 8.214 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.967 17.080 10.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.380 21.603 8.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.923 18.548 9.849 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.658 20.811 8.862 1.00 0.00 H new ATOM 335 N LYS A 24 0.961 14.172 10.458 1.00 0.00 N ATOM 336 CA LYS A 24 1.500 12.869 10.851 1.00 0.00 C ATOM 337 C LYS A 24 2.582 13.090 11.896 1.00 0.00 C ATOM 338 O LYS A 24 3.693 13.488 11.550 1.00 0.00 O ATOM 339 CB LYS A 24 2.071 12.149 9.619 1.00 0.00 C ATOM 340 CG LYS A 24 1.010 11.911 8.541 1.00 0.00 C ATOM 341 CD LYS A 24 1.645 11.313 7.280 1.00 0.00 C ATOM 342 CE LYS A 24 1.921 9.811 7.338 1.00 0.00 C ATOM 343 NZ LYS A 24 2.924 9.450 6.307 1.00 0.00 N ATOM 0 H LYS A 24 1.344 14.522 9.580 1.00 0.00 H new ATOM 0 HA LYS A 24 0.712 12.244 11.273 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.885 12.741 9.200 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.496 11.193 9.924 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.242 11.238 8.922 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.517 12.851 8.295 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.989 11.513 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.584 11.831 7.085 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.286 9.536 8.327 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.998 9.255 7.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.659 8.546 5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.957 10.193 5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.860 9.357 6.751 1.00 0.00 H new ATOM 357 N CYS A 25 2.243 12.845 13.160 1.00 0.00 N ATOM 358 CA CYS A 25 3.021 13.286 14.316 1.00 0.00 C ATOM 359 C CYS A 25 3.490 14.739 14.270 1.00 0.00 C ATOM 360 O CYS A 25 4.666 15.056 14.457 1.00 0.00 O ATOM 361 CB CYS A 25 4.104 12.302 14.737 1.00 0.00 C ATOM 362 SG CYS A 25 5.336 11.766 13.525 1.00 0.00 S ATOM 0 H CYS A 25 1.404 12.324 13.414 1.00 0.00 H new ATOM 0 HA CYS A 25 2.295 13.281 15.129 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.641 12.746 15.575 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.606 11.409 15.114 1.00 0.00 H new ATOM 367 N ASP A 26 2.509 15.631 14.196 1.00 0.00 N ATOM 368 CA ASP A 26 2.515 16.805 15.072 1.00 0.00 C ATOM 369 C ASP A 26 2.218 16.446 16.540 1.00 0.00 C ATOM 370 O ASP A 26 2.679 17.165 17.431 1.00 0.00 O ATOM 371 CB ASP A 26 1.488 17.856 14.593 1.00 0.00 C ATOM 372 CG ASP A 26 0.109 17.289 14.240 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.076 16.086 14.537 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.680 18.065 13.651 1.00 0.00 O ATOM 0 H ASP A 26 1.716 15.571 13.557 1.00 0.00 H new ATOM 0 HA ASP A 26 3.522 17.219 15.019 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.368 18.608 15.373 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.891 18.366 13.718 1.00 0.00 H new ATOM 379 N GLY A 27 1.486 15.356 16.818 1.00 0.00 N ATOM 380 CA GLY A 27 1.027 15.034 18.160 1.00 0.00 C ATOM 381 C GLY A 27 -0.417 15.423 18.465 1.00 0.00 C ATOM 382 O GLY A 27 -0.714 15.525 19.658 1.00 0.00 O ATOM 0 H GLY A 27 1.200 14.678 16.111 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.138 13.961 18.317 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.679 15.530 18.878 1.00 0.00 H new ATOM 386 N ASP A 28 -1.298 15.647 17.474 1.00 0.00 N ATOM 387 CA ASP A 28 -2.738 15.803 17.757 1.00 0.00 C ATOM 388 C ASP A 28 -3.673 14.912 16.911 1.00 0.00 C ATOM 389 O ASP A 28 -3.462 14.497 15.770 1.00 0.00 O ATOM 390 CB ASP A 28 -3.154 17.288 17.733 1.00 0.00 C ATOM 391 CG ASP A 28 -4.479 17.600 18.464 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.030 16.706 19.159 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.936 18.756 18.334 1.00 0.00 O ATOM 0 H ASP A 28 -1.047 15.723 16.488 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.873 15.427 18.771 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.358 17.881 18.183 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.243 17.609 16.695 1.00 0.00 H new ATOM 398 N ASN A 29 -4.835 14.603 17.500 1.00 0.00 N ATOM 399 CA ASN A 29 -5.986 13.936 16.892 1.00 0.00 C ATOM 400 C ASN A 29 -6.626 14.797 15.782 1.00 0.00 C ATOM 401 O ASN A 29 -7.836 15.033 15.747 1.00 0.00 O ATOM 402 CB ASN A 29 -7.046 13.525 17.942 1.00 0.00 C ATOM 403 CG ASN A 29 -6.619 13.408 19.405 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.675 12.331 19.984 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.225 14.470 20.088 1.00 0.00 N ATOM 0 H ASN A 29 -5.004 14.829 18.480 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.605 13.023 16.434 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.860 14.248 17.891 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.456 12.562 17.639 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.977 14.379 21.073 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.169 15.379 19.630 1.00 0.00 H new ATOM 412 N ASP A 30 -5.819 15.241 14.830 1.00 0.00 N ATOM 413 CA ASP A 30 -6.209 15.994 13.655 1.00 0.00 C ATOM 414 C ASP A 30 -7.282 15.221 12.865 1.00 0.00 C ATOM 415 O ASP A 30 -8.202 15.796 12.282 1.00 0.00 O ATOM 416 CB ASP A 30 -4.900 16.271 12.901 1.00 0.00 C ATOM 417 CG ASP A 30 -4.452 15.129 11.980 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.173 14.928 10.974 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.410 14.481 12.221 1.00 0.00 O ATOM 0 H ASP A 30 -4.813 15.073 14.863 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.691 16.947 13.874 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.021 17.176 12.306 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.111 16.469 13.626 1.00 0.00 H new ATOM 424 N CYS A 31 -7.204 13.890 12.979 1.00 0.00 N ATOM 425 CA CYS A 31 -8.113 12.906 12.442 1.00 0.00 C ATOM 426 C CYS A 31 -9.422 12.696 13.222 1.00 0.00 C ATOM 427 O CYS A 31 -10.330 12.055 12.697 1.00 0.00 O ATOM 428 CB CYS A 31 -7.277 11.626 12.309 1.00 0.00 C ATOM 429 SG CYS A 31 -8.039 10.116 11.690 1.00 0.00 S ATOM 0 H CYS A 31 -6.438 13.453 13.492 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.503 13.254 11.486 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.434 11.855 11.657 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.867 11.402 13.294 1.00 0.00 H new ATOM 434 N LEU A 32 -9.552 13.193 14.460 1.00 0.00 N ATOM 435 CA LEU A 32 -10.666 12.954 15.402 1.00 0.00 C ATOM 436 C LEU A 32 -10.827 11.486 15.858 1.00 0.00 C ATOM 437 O LEU A 32 -11.154 11.234 17.014 1.00 0.00 O ATOM 438 CB LEU A 32 -11.961 13.629 14.873 1.00 0.00 C ATOM 439 CG LEU A 32 -13.076 12.726 14.293 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.049 12.227 15.369 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.902 13.518 13.272 1.00 0.00 C ATOM 0 H LEU A 32 -8.844 13.809 14.859 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.412 13.441 16.343 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.393 14.206 15.691 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.673 14.340 14.099 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.576 11.870 13.840 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.811 11.598 14.908 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.503 11.648 16.113 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.526 13.080 15.852 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.686 12.880 12.865 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.354 14.381 13.761 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.254 13.856 12.464 1.00 0.00 H new ATOM 453 N ASP A 33 -10.541 10.526 14.974 1.00 0.00 N ATOM 454 CA ASP A 33 -10.420 9.084 15.207 1.00 0.00 C ATOM 455 C ASP A 33 -9.108 8.750 15.928 1.00 0.00 C ATOM 456 O ASP A 33 -9.022 7.728 16.601 1.00 0.00 O ATOM 457 CB ASP A 33 -10.536 8.395 13.828 1.00 0.00 C ATOM 458 CG ASP A 33 -9.661 7.155 13.607 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.469 7.344 13.253 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.219 6.042 13.689 1.00 0.00 O ATOM 0 H ASP A 33 -10.374 10.757 13.995 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.210 8.721 15.865 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.577 8.110 13.676 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.290 9.127 13.059 1.00 0.00 H new ATOM 465 N ASN A 34 -8.127 9.656 15.817 1.00 0.00 N ATOM 466 CA ASN A 34 -6.731 9.494 16.187 1.00 0.00 C ATOM 467 C ASN A 34 -6.094 8.298 15.457 1.00 0.00 C ATOM 468 O ASN A 34 -6.044 7.180 15.970 1.00 0.00 O ATOM 469 CB ASN A 34 -6.599 9.471 17.722 1.00 0.00 C ATOM 470 CG ASN A 34 -5.160 9.610 18.182 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.252 8.997 17.655 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.890 10.427 19.177 1.00 0.00 N ATOM 0 H ASN A 34 -8.311 10.585 15.438 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.150 10.352 15.850 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.193 10.280 18.147 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.011 8.538 18.105 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.928 10.540 19.497 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.642 10.947 19.628 1.00 0.00 H new ATOM 479 N SER A 35 -5.597 8.564 14.242 1.00 0.00 N ATOM 480 CA SER A 35 -4.902 7.581 13.421 1.00 0.00 C ATOM 481 C SER A 35 -3.410 7.873 13.448 1.00 0.00 C ATOM 482 O SER A 35 -2.659 7.081 13.991 1.00 0.00 O ATOM 483 CB SER A 35 -5.473 7.572 11.998 1.00 0.00 C ATOM 484 OG SER A 35 -6.626 6.768 11.847 1.00 0.00 O ATOM 0 H SER A 35 -5.671 9.481 13.802 1.00 0.00 H new ATOM 0 HA SER A 35 -5.055 6.580 13.824 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.715 8.594 11.708 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.704 7.219 11.311 1.00 0.00 H new ATOM 0 HG SER A 35 -7.181 6.838 12.652 1.00 0.00 H new ATOM 490 N ASP A 36 -3.037 9.050 12.960 1.00 0.00 N ATOM 491 CA ASP A 36 -1.777 9.758 13.055 1.00 0.00 C ATOM 492 C ASP A 36 -1.036 9.429 14.359 1.00 0.00 C ATOM 493 O ASP A 36 0.008 8.768 14.516 1.00 0.00 O ATOM 494 CB ASP A 36 -2.090 11.287 12.874 1.00 0.00 C ATOM 495 CG ASP A 36 -3.464 11.863 13.398 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.486 11.121 13.379 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.563 13.034 13.824 1.00 0.00 O ATOM 0 H ASP A 36 -3.705 9.598 12.417 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.089 9.441 12.271 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.293 11.845 13.365 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.026 11.510 11.809 1.00 0.00 H new ATOM 502 N GLU A 37 -1.669 9.897 15.422 1.00 0.00 N ATOM 503 CA GLU A 37 -1.106 9.863 16.757 1.00 0.00 C ATOM 504 C GLU A 37 -1.375 8.549 17.481 1.00 0.00 C ATOM 505 O GLU A 37 -1.177 8.470 18.694 1.00 0.00 O ATOM 506 CB GLU A 37 -1.538 11.106 17.529 1.00 0.00 C ATOM 507 CG GLU A 37 -1.539 12.340 16.628 1.00 0.00 C ATOM 508 CD GLU A 37 -0.156 12.743 16.075 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.859 12.195 16.584 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.062 13.627 15.187 1.00 0.00 O ATOM 0 H GLU A 37 -2.598 10.315 15.379 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.019 9.894 16.680 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.535 10.953 17.942 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.865 11.267 18.371 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.211 12.158 15.789 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.949 13.180 17.188 1.00 0.00 H new ATOM 517 N ALA A 38 -1.736 7.489 16.748 1.00 0.00 N ATOM 518 CA ALA A 38 -1.544 6.123 17.188 1.00 0.00 C ATOM 519 C ALA A 38 -0.404 5.507 16.350 1.00 0.00 C ATOM 520 O ALA A 38 -0.458 5.714 15.133 1.00 0.00 O ATOM 521 CB ALA A 38 -2.867 5.393 16.932 1.00 0.00 C ATOM 0 H ALA A 38 -2.171 7.567 15.829 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.277 6.052 18.242 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.776 4.354 17.248 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.664 5.876 17.497 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.103 5.430 15.868 1.00 0.00 H new ATOM 527 N PRO A 39 0.509 4.710 16.951 1.00 0.00 N ATOM 528 CA PRO A 39 1.720 4.149 16.330 1.00 0.00 C ATOM 529 C PRO A 39 1.443 3.092 15.243 1.00 0.00 C ATOM 530 O PRO A 39 2.310 2.296 14.893 1.00 0.00 O ATOM 531 CB PRO A 39 2.547 3.597 17.501 1.00 0.00 C ATOM 532 CG PRO A 39 1.485 3.197 18.518 1.00 0.00 C ATOM 533 CD PRO A 39 0.452 4.308 18.352 1.00 0.00 C ATOM 0 HA PRO A 39 2.257 4.918 15.775 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.156 2.745 17.198 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.227 4.348 17.903 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.065 2.214 18.304 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.884 3.159 19.532 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.545 3.955 18.616 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.676 5.149 19.008 1.00 0.00 H new ATOM 541 N ALA A 40 0.229 3.106 14.690 1.00 0.00 N ATOM 542 CA ALA A 40 -0.073 2.575 13.366 1.00 0.00 C ATOM 543 C ALA A 40 0.458 3.521 12.274 1.00 0.00 C ATOM 544 O ALA A 40 0.675 3.089 11.143 1.00 0.00 O ATOM 545 CB ALA A 40 -1.593 2.410 13.246 1.00 0.00 C ATOM 0 H ALA A 40 -0.587 3.496 15.163 1.00 0.00 H new ATOM 0 HA ALA A 40 0.414 1.609 13.233 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.839 2.013 12.261 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.946 1.721 14.013 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.076 3.378 13.378 1.00 0.00 H new ATOM 551 N LEU A 41 0.693 4.797 12.626 1.00 0.00 N ATOM 552 CA LEU A 41 1.130 5.846 11.716 1.00 0.00 C ATOM 553 C LEU A 41 2.391 6.487 12.262 1.00 0.00 C ATOM 554 O LEU A 41 3.472 6.167 11.771 1.00 0.00 O ATOM 555 CB LEU A 41 -0.009 6.844 11.493 1.00 0.00 C ATOM 556 CG LEU A 41 0.348 7.882 10.410 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.893 8.290 9.617 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.059 9.117 10.976 1.00 0.00 C ATOM 0 H LEU A 41 0.578 5.127 13.584 1.00 0.00 H new ATOM 0 HA LEU A 41 1.378 5.433 10.738 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.911 6.307 11.200 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.233 7.356 12.429 1.00 0.00 H new ATOM 0 HG LEU A 41 1.054 7.396 9.737 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.616 9.023 8.859 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.321 7.412 9.133 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.629 8.727 10.292 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.284 9.810 10.166 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.413 9.607 11.704 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.986 8.813 11.461 1.00 0.00 H new ATOM 570 N CYS A 42 2.276 7.351 13.280 1.00 0.00 N ATOM 571 CA CYS A 42 3.484 7.847 13.951 1.00 0.00 C ATOM 572 C CYS A 42 3.381 7.933 15.481 1.00 0.00 C ATOM 573 O CYS A 42 4.055 7.155 16.150 1.00 0.00 O ATOM 574 CB CYS A 42 3.909 9.176 13.327 1.00 0.00 C ATOM 575 SG CYS A 42 5.478 9.801 13.978 1.00 0.00 S ATOM 0 H CYS A 42 1.394 7.710 13.646 1.00 0.00 H new ATOM 0 HA CYS A 42 4.261 7.101 13.785 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.995 9.052 12.247 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.130 9.918 13.502 1.00 0.00 H new ATOM 580 N HIS A 43 2.601 8.882 16.022 1.00 0.00 N ATOM 581 CA HIS A 43 2.653 9.348 17.417 1.00 0.00 C ATOM 582 C HIS A 43 4.033 9.903 17.836 1.00 0.00 C ATOM 583 O HIS A 43 4.918 9.159 18.260 1.00 0.00 O ATOM 584 CB HIS A 43 2.185 8.226 18.370 1.00 0.00 C ATOM 585 CG HIS A 43 2.009 8.709 19.791 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.824 9.097 20.365 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.992 8.877 20.732 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.081 9.503 21.619 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.392 9.390 21.887 1.00 0.00 N ATOM 0 H HIS A 43 1.887 9.366 15.477 1.00 0.00 H new ATOM 0 HA HIS A 43 1.968 10.193 17.491 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.241 7.818 18.009 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.911 7.413 18.353 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.092 9.080 19.917 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.041 8.653 20.604 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.339 9.868 22.313 1.00 0.00 H new