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 Set 1.1: A 29 ASN : amide:sc= 0.984 K(o=1.8,f=0.6) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.814 K(o=1.8,f=0.6) USER MOD Single : A 7 GLN : amide:sc= 1.09 K(o=1.1,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 83:sc= 1.1 USER MOD Single : A 20 GLN : amide:sc= 1.27 K(o=1.3,f=-6.8!) USER MOD Single : A 24 LYS NZ :NH3+ 131:sc= 2.44 (180deg=0.843) USER MOD Single : A 35 SER OG : rot 95:sc= 0.975 USER MOD Single : A 43 HIS : no HD1:sc=-0.00806 X(o=-0.0081,f=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.715 12.667 -0.825 1.00 0.00 N ATOM 65 CA CYS A 6 -4.881 14.094 -1.112 1.00 0.00 C ATOM 66 C CYS A 6 -3.959 14.488 -2.271 1.00 0.00 C ATOM 67 O CYS A 6 -4.408 15.013 -3.285 1.00 0.00 O ATOM 68 CB CYS A 6 -4.586 14.915 0.164 1.00 0.00 C ATOM 69 SG CYS A 6 -5.889 16.042 0.737 1.00 0.00 S ATOM 0 HA CYS A 6 -5.907 14.305 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.362 14.218 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.684 15.501 -0.011 1.00 0.00 H new ATOM 74 N GLN A 7 -2.662 14.208 -2.101 1.00 0.00 N ATOM 75 CA GLN A 7 -1.567 14.394 -3.049 1.00 0.00 C ATOM 76 C GLN A 7 -0.569 13.226 -2.837 1.00 0.00 C ATOM 77 O GLN A 7 -0.686 12.520 -1.823 1.00 0.00 O ATOM 78 CB GLN A 7 -0.899 15.775 -2.831 1.00 0.00 C ATOM 79 CG GLN A 7 -1.855 16.931 -2.481 1.00 0.00 C ATOM 80 CD GLN A 7 -1.127 18.271 -2.455 1.00 0.00 C ATOM 81 OE1 GLN A 7 -0.996 18.947 -3.463 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.622 18.702 -1.315 1.00 0.00 N ATOM 0 H GLN A 7 -2.328 13.813 -1.222 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.927 14.382 -4.078 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.164 15.681 -2.031 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.353 16.041 -3.736 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.664 16.969 -3.211 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.312 16.745 -1.509 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.727 18.144 -0.468 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.127 19.593 -1.281 1.00 0.00 H new ATOM 91 N PRO A 8 0.417 12.987 -3.728 1.00 0.00 N ATOM 92 CA PRO A 8 1.375 11.885 -3.588 1.00 0.00 C ATOM 93 C PRO A 8 2.436 12.146 -2.498 1.00 0.00 C ATOM 94 O PRO A 8 3.614 12.343 -2.789 1.00 0.00 O ATOM 95 CB PRO A 8 1.949 11.671 -4.995 1.00 0.00 C ATOM 96 CG PRO A 8 1.899 13.071 -5.599 1.00 0.00 C ATOM 97 CD PRO A 8 0.612 13.649 -5.013 1.00 0.00 C ATOM 0 HA PRO A 8 0.898 10.973 -3.230 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.966 11.281 -4.961 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.355 10.961 -5.570 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.771 13.663 -5.321 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.869 13.040 -6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.692 14.729 -4.886 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.234 13.468 -5.677 1.00 0.00 H new ATOM 105 N GLY A 9 2.003 12.112 -1.232 1.00 0.00 N ATOM 106 CA GLY A 9 2.849 12.315 -0.049 1.00 0.00 C ATOM 107 C GLY A 9 2.115 12.951 1.131 1.00 0.00 C ATOM 108 O GLY A 9 2.615 13.914 1.700 1.00 0.00 O ATOM 0 H GLY A 9 1.026 11.937 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.257 11.354 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.694 12.946 -0.322 1.00 0.00 H new ATOM 112 N GLU A 10 0.911 12.464 1.455 1.00 0.00 N ATOM 113 CA GLU A 10 -0.039 13.122 2.365 1.00 0.00 C ATOM 114 C GLU A 10 -0.626 12.144 3.397 1.00 0.00 C ATOM 115 O GLU A 10 -0.165 11.006 3.518 1.00 0.00 O ATOM 116 CB GLU A 10 -1.127 13.824 1.527 1.00 0.00 C ATOM 117 CG GLU A 10 -0.579 14.966 0.655 1.00 0.00 C ATOM 118 CD GLU A 10 -0.203 16.244 1.419 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.512 16.157 2.445 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.687 17.316 0.987 1.00 0.00 O ATOM 0 H GLU A 10 0.561 11.581 1.084 1.00 0.00 H new ATOM 0 HA GLU A 10 0.489 13.873 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.614 13.088 0.887 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.891 14.221 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.302 14.606 0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.325 15.218 -0.099 1.00 0.00 H new ATOM 127 N PHE A 11 -1.614 12.574 4.191 1.00 0.00 N ATOM 128 CA PHE A 11 -2.295 11.773 5.219 1.00 0.00 C ATOM 129 C PHE A 11 -3.775 11.377 4.924 1.00 0.00 C ATOM 130 O PHE A 11 -4.743 12.116 4.688 1.00 0.00 O ATOM 131 CB PHE A 11 -2.091 12.433 6.591 1.00 0.00 C ATOM 132 CG PHE A 11 -2.816 11.798 7.771 1.00 0.00 C ATOM 133 CD1 PHE A 11 -2.961 10.400 7.885 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.355 12.619 8.778 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.724 9.842 8.926 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.117 12.058 9.813 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.321 10.676 9.880 1.00 0.00 C ATOM 0 H PHE A 11 -1.976 13.526 4.134 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.816 10.794 5.212 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.023 12.438 6.811 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.406 13.474 6.518 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.482 9.752 7.166 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.181 13.685 8.754 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.850 8.771 8.990 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.551 12.700 10.566 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.935 10.255 10.662 1.00 0.00 H new ATOM 147 N ALA A 12 -3.983 10.049 4.985 1.00 0.00 N ATOM 148 CA ALA A 12 -5.282 9.371 4.946 1.00 0.00 C ATOM 149 C ALA A 12 -5.796 8.989 6.353 1.00 0.00 C ATOM 150 O ALA A 12 -5.274 8.069 6.981 1.00 0.00 O ATOM 151 CB ALA A 12 -5.143 8.123 4.064 1.00 0.00 C ATOM 0 H ALA A 12 -3.208 9.391 5.067 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.021 10.057 4.531 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.099 7.601 4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.844 8.419 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.387 7.461 4.487 1.00 0.00 H new ATOM 157 N CYS A 13 -6.825 9.685 6.843 1.00 0.00 N ATOM 158 CA CYS A 13 -7.468 9.452 8.128 1.00 0.00 C ATOM 159 C CYS A 13 -8.543 8.381 8.020 1.00 0.00 C ATOM 160 O CYS A 13 -9.516 8.533 7.276 1.00 0.00 O ATOM 161 CB CYS A 13 -8.146 10.742 8.529 1.00 0.00 C ATOM 162 SG CYS A 13 -9.188 10.706 9.983 1.00 0.00 S ATOM 0 H CYS A 13 -7.247 10.458 6.329 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.719 9.127 8.850 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.373 11.494 8.687 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.752 11.080 7.688 1.00 0.00 H new ATOM 167 N ALA A 14 -8.448 7.335 8.850 1.00 0.00 N ATOM 168 CA ALA A 14 -9.474 6.294 8.975 1.00 0.00 C ATOM 169 C ALA A 14 -10.898 6.795 9.319 1.00 0.00 C ATOM 170 O ALA A 14 -11.852 6.066 9.055 1.00 0.00 O ATOM 171 CB ALA A 14 -8.992 5.255 9.993 1.00 0.00 C ATOM 0 H ALA A 14 -7.645 7.187 9.462 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.590 5.855 7.984 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.744 4.473 10.098 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.056 4.815 9.648 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.833 5.737 10.957 1.00 0.00 H new ATOM 177 N ASN A 15 -11.090 8.037 9.809 1.00 0.00 N ATOM 178 CA ASN A 15 -12.433 8.638 9.898 1.00 0.00 C ATOM 179 C ASN A 15 -13.025 8.944 8.503 1.00 0.00 C ATOM 180 O ASN A 15 -14.247 8.948 8.360 1.00 0.00 O ATOM 181 CB ASN A 15 -12.424 9.879 10.815 1.00 0.00 C ATOM 182 CG ASN A 15 -13.818 10.441 11.037 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.664 9.841 11.679 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.103 11.617 10.513 1.00 0.00 N ATOM 0 H ASN A 15 -10.338 8.638 10.146 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.095 7.902 10.354 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -11.984 9.615 11.776 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.790 10.649 10.375 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.029 12.023 10.645 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.397 12.121 9.976 1.00 0.00 H new ATOM 191 N SER A 16 -12.168 9.128 7.482 1.00 0.00 N ATOM 192 CA SER A 16 -12.370 9.149 6.009 1.00 0.00 C ATOM 193 C SER A 16 -11.811 10.440 5.389 1.00 0.00 C ATOM 194 O SER A 16 -12.537 11.147 4.685 1.00 0.00 O ATOM 195 CB SER A 16 -13.818 8.908 5.528 1.00 0.00 C ATOM 196 OG SER A 16 -14.360 7.734 6.082 1.00 0.00 O ATOM 0 H SER A 16 -11.183 9.287 7.693 1.00 0.00 H new ATOM 0 HA SER A 16 -11.806 8.287 5.654 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.439 9.761 5.802 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.834 8.838 4.440 1.00 0.00 H new ATOM 0 HG SER A 16 -14.702 7.924 6.981 1.00 0.00 H new ATOM 202 N ARG A 17 -10.548 10.797 5.697 1.00 0.00 N ATOM 203 CA ARG A 17 -10.041 12.159 5.393 1.00 0.00 C ATOM 204 C ARG A 17 -8.727 12.214 4.624 1.00 0.00 C ATOM 205 O ARG A 17 -7.728 11.576 4.923 1.00 0.00 O ATOM 206 CB ARG A 17 -9.989 13.094 6.627 1.00 0.00 C ATOM 207 CG ARG A 17 -11.139 12.988 7.648 1.00 0.00 C ATOM 208 CD ARG A 17 -12.477 13.518 7.119 1.00 0.00 C ATOM 209 NE ARG A 17 -12.454 14.980 6.937 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.230 15.693 6.130 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.132 15.130 5.357 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.110 16.999 6.086 1.00 0.00 N ATOM 0 H ARG A 17 -9.870 10.181 6.146 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.802 12.540 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.053 12.905 7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.951 14.123 6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.260 11.945 7.940 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.868 13.541 8.547 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.708 13.037 6.168 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.274 13.251 7.813 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.770 15.498 7.489 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.251 14.117 5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.713 15.706 4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.420 17.468 6.673 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.707 17.545 5.465 1.00 0.00 H new ATOM 226 N CYS A 18 -8.668 13.090 3.614 1.00 0.00 N ATOM 227 CA CYS A 18 -7.378 13.539 3.091 1.00 0.00 C ATOM 228 C CYS A 18 -6.988 14.881 3.713 1.00 0.00 C ATOM 229 O CYS A 18 -7.721 15.865 3.623 1.00 0.00 O ATOM 230 CB CYS A 18 -7.315 13.499 1.563 1.00 0.00 C ATOM 231 SG CYS A 18 -7.630 14.987 0.580 1.00 0.00 S ATOM 0 H CYS A 18 -9.483 13.494 3.152 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.612 12.827 3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.321 13.142 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.026 12.742 1.233 1.00 0.00 H new ATOM 236 N ILE A 19 -5.833 14.882 4.377 1.00 0.00 N ATOM 237 CA ILE A 19 -5.159 16.057 4.942 1.00 0.00 C ATOM 238 C ILE A 19 -3.666 15.860 4.710 1.00 0.00 C ATOM 239 O ILE A 19 -3.354 14.714 4.402 1.00 0.00 O ATOM 240 CB ILE A 19 -5.443 16.188 6.457 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.263 14.852 7.218 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.823 16.817 6.699 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.470 13.921 7.356 1.00 0.00 C ATOM 0 H ILE A 19 -5.313 14.021 4.546 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.522 16.968 4.466 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.693 16.862 6.871 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.468 14.293 6.723 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.910 15.087 8.222 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.002 16.900 7.771 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.855 17.809 6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.593 16.189 6.250 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.180 13.030 7.913 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.269 14.438 7.887 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.821 13.631 6.366 1.00 0.00 H new ATOM 255 N GLN A 20 -2.889 16.920 4.917 1.00 0.00 N ATOM 256 CA GLN A 20 -1.485 17.035 4.575 1.00 0.00 C ATOM 257 C GLN A 20 -0.548 16.516 5.674 1.00 0.00 C ATOM 258 O GLN A 20 -0.830 16.779 6.846 1.00 0.00 O ATOM 259 CB GLN A 20 -1.164 18.515 4.240 1.00 0.00 C ATOM 260 CG GLN A 20 -1.508 19.473 5.404 1.00 0.00 C ATOM 261 CD GLN A 20 -1.069 20.931 5.298 1.00 0.00 C ATOM 262 OE1 GLN A 20 -1.037 21.636 6.309 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.741 21.436 4.125 1.00 0.00 N ATOM 0 H GLN A 20 -3.249 17.768 5.354 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.307 16.401 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.105 18.608 3.998 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.722 18.812 3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.590 19.461 5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.072 19.060 6.314 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.769 20.849 3.291 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.459 22.414 4.051 1.00 0.00 H new ATOM 272 N GLU A 21 0.563 15.916 5.233 1.00 0.00 N ATOM 273 CA GLU A 21 1.551 15.156 6.008 1.00 0.00 C ATOM 274 C GLU A 21 2.189 15.942 7.156 1.00 0.00 C ATOM 275 O GLU A 21 2.631 15.341 8.128 1.00 0.00 O ATOM 276 CB GLU A 21 2.582 14.579 5.016 1.00 0.00 C ATOM 277 CG GLU A 21 3.798 13.884 5.644 1.00 0.00 C ATOM 278 CD GLU A 21 4.345 12.751 4.759 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.684 11.681 4.724 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.426 12.937 4.163 1.00 0.00 O ATOM 0 H GLU A 21 0.815 15.952 4.245 1.00 0.00 H new ATOM 0 HA GLU A 21 1.042 14.344 6.528 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.074 13.865 4.368 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.939 15.389 4.380 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.584 14.619 5.817 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.520 13.480 6.617 1.00 0.00 H new ATOM 287 N ARG A 22 2.082 17.276 7.171 1.00 0.00 N ATOM 288 CA ARG A 22 2.368 18.075 8.356 1.00 0.00 C ATOM 289 C ARG A 22 1.641 17.554 9.612 1.00 0.00 C ATOM 290 O ARG A 22 2.130 17.788 10.711 1.00 0.00 O ATOM 291 CB ARG A 22 2.028 19.529 8.001 1.00 0.00 C ATOM 292 CG ARG A 22 1.877 20.415 9.236 1.00 0.00 C ATOM 293 CD ARG A 22 1.636 21.866 8.819 1.00 0.00 C ATOM 294 NE ARG A 22 0.207 22.224 8.755 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.608 22.449 9.781 1.00 0.00 C ATOM 296 NH1 ARG A 22 -0.247 22.220 11.025 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.820 22.903 9.571 1.00 0.00 N ATOM 0 H ARG A 22 1.795 17.826 6.361 1.00 0.00 H new ATOM 0 HA ARG A 22 3.421 18.002 8.628 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.811 19.935 7.360 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.102 19.552 7.426 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.046 20.062 9.847 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.775 20.350 9.851 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.138 22.528 9.525 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.090 22.037 7.843 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.200 22.308 7.823 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.685 21.858 11.227 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.899 22.404 11.787 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.139 23.084 8.619 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.444 23.075 10.359 1.00 0.00 H new ATOM 311 N TRP A 23 0.492 16.885 9.447 1.00 0.00 N ATOM 312 CA TRP A 23 -0.399 16.491 10.540 1.00 0.00 C ATOM 313 C TRP A 23 -0.057 15.032 10.996 1.00 0.00 C ATOM 314 O TRP A 23 -0.524 14.442 11.981 1.00 0.00 O ATOM 315 CB TRP A 23 -1.856 16.734 10.057 1.00 0.00 C ATOM 316 CG TRP A 23 -2.320 18.067 9.461 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.541 19.022 8.905 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.686 18.588 9.261 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.287 20.061 8.406 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.619 19.876 8.647 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.990 18.108 9.489 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.745 20.660 8.349 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.134 18.893 9.250 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.018 20.172 8.682 1.00 0.00 C ATOM 0 H TRP A 23 0.151 16.598 8.529 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.269 17.087 11.443 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.067 15.969 9.309 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.504 16.533 10.910 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.463 18.973 8.859 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.897 20.867 7.918 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.117 17.102 9.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.633 21.622 7.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.110 18.508 9.506 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.898 20.773 8.504 1.00 0.00 H new ATOM 335 N LYS A 24 0.888 14.369 10.287 1.00 0.00 N ATOM 336 CA LYS A 24 1.470 13.087 10.698 1.00 0.00 C ATOM 337 C LYS A 24 2.518 13.340 11.782 1.00 0.00 C ATOM 338 O LYS A 24 3.567 13.913 11.495 1.00 0.00 O ATOM 339 CB LYS A 24 2.104 12.403 9.476 1.00 0.00 C ATOM 340 CG LYS A 24 1.061 12.063 8.401 1.00 0.00 C ATOM 341 CD LYS A 24 1.712 11.534 7.113 1.00 0.00 C ATOM 342 CE LYS A 24 1.239 10.172 6.609 1.00 0.00 C ATOM 343 NZ LYS A 24 1.716 9.976 5.218 1.00 0.00 N ATOM 0 H LYS A 24 1.265 14.720 9.407 1.00 0.00 H new ATOM 0 HA LYS A 24 0.698 12.432 11.101 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.865 13.056 9.049 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.609 11.490 9.793 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.369 11.316 8.791 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.474 12.952 8.172 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.544 12.265 6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.789 11.481 7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.621 9.380 7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.151 10.115 6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.166 9.042 5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.910 10.033 4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.407 10.716 4.981 1.00 0.00 H new ATOM 357 N CYS A 25 2.233 12.912 13.015 1.00 0.00 N ATOM 358 CA CYS A 25 2.975 13.306 14.222 1.00 0.00 C ATOM 359 C CYS A 25 3.373 14.780 14.330 1.00 0.00 C ATOM 360 O CYS A 25 4.504 15.124 14.692 1.00 0.00 O ATOM 361 CB CYS A 25 4.126 12.367 14.579 1.00 0.00 C ATOM 362 SG CYS A 25 5.321 11.934 13.295 1.00 0.00 S ATOM 0 H CYS A 25 1.465 12.269 13.209 1.00 0.00 H new ATOM 0 HA CYS A 25 2.215 13.186 14.994 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.677 12.818 15.405 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.692 11.440 14.953 1.00 0.00 H new ATOM 367 N ASP A 26 2.388 15.657 14.186 1.00 0.00 N ATOM 368 CA ASP A 26 2.373 16.910 14.933 1.00 0.00 C ATOM 369 C ASP A 26 1.946 16.710 16.401 1.00 0.00 C ATOM 370 O ASP A 26 2.325 17.523 17.244 1.00 0.00 O ATOM 371 CB ASP A 26 1.394 17.895 14.283 1.00 0.00 C ATOM 372 CG ASP A 26 -0.005 17.302 14.303 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.148 16.252 13.649 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.835 17.844 15.064 1.00 0.00 O ATOM 0 H ASP A 26 1.592 15.526 13.562 1.00 0.00 H new ATOM 0 HA ASP A 26 3.391 17.299 14.915 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.406 18.844 14.819 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.698 18.104 13.257 1.00 0.00 H new ATOM 379 N GLY A 27 1.185 15.648 16.712 1.00 0.00 N ATOM 380 CA GLY A 27 0.660 15.377 18.047 1.00 0.00 C ATOM 381 C GLY A 27 -0.843 15.625 18.224 1.00 0.00 C ATOM 382 O GLY A 27 -1.353 15.247 19.280 1.00 0.00 O ATOM 0 H GLY A 27 0.916 14.944 16.024 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.872 14.338 18.299 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.200 15.995 18.764 1.00 0.00 H new ATOM 386 N ASP A 28 -1.564 16.219 17.258 1.00 0.00 N ATOM 387 CA ASP A 28 -3.007 16.457 17.375 1.00 0.00 C ATOM 388 C ASP A 28 -3.873 15.398 16.668 1.00 0.00 C ATOM 389 O ASP A 28 -3.620 14.857 15.580 1.00 0.00 O ATOM 390 CB ASP A 28 -3.368 17.881 16.911 1.00 0.00 C ATOM 391 CG ASP A 28 -4.738 18.364 17.415 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.310 17.693 18.306 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.191 19.421 16.919 1.00 0.00 O ATOM 0 H ASP A 28 -1.162 16.545 16.379 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.243 16.363 18.435 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.599 18.572 17.256 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.359 17.912 15.821 1.00 0.00 H new ATOM 398 N ASN A 29 -5.034 15.100 17.282 1.00 0.00 N ATOM 399 CA ASN A 29 -6.085 14.270 16.678 1.00 0.00 C ATOM 400 C ASN A 29 -6.798 15.027 15.546 1.00 0.00 C ATOM 401 O ASN A 29 -8.019 15.188 15.512 1.00 0.00 O ATOM 402 CB ASN A 29 -7.069 13.669 17.705 1.00 0.00 C ATOM 403 CG ASN A 29 -6.761 13.934 19.174 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.329 14.818 19.795 1.00 0.00 O ATOM 405 ND2 ASN A 29 -5.876 13.183 19.793 1.00 0.00 N ATOM 0 H ASN A 29 -5.267 15.433 18.218 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.586 13.406 16.239 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.065 14.055 17.490 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.105 12.590 17.553 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.672 13.343 20.780 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.394 12.441 19.286 1.00 0.00 H new ATOM 412 N ASP A 30 -6.012 15.434 14.560 1.00 0.00 N ATOM 413 CA ASP A 30 -6.414 16.086 13.334 1.00 0.00 C ATOM 414 C ASP A 30 -7.444 15.218 12.585 1.00 0.00 C ATOM 415 O ASP A 30 -8.384 15.718 11.964 1.00 0.00 O ATOM 416 CB ASP A 30 -5.104 16.363 12.580 1.00 0.00 C ATOM 417 CG ASP A 30 -4.615 15.199 11.707 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.320 14.949 10.700 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.560 14.581 11.978 1.00 0.00 O ATOM 0 H ASP A 30 -5.001 15.305 14.605 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.938 17.031 13.480 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.241 17.241 11.949 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.327 16.609 13.304 1.00 0.00 H new ATOM 424 N CYS A 31 -7.307 13.899 12.767 1.00 0.00 N ATOM 425 CA CYS A 31 -8.182 12.862 12.266 1.00 0.00 C ATOM 426 C CYS A 31 -9.467 12.623 13.075 1.00 0.00 C ATOM 427 O CYS A 31 -10.372 11.959 12.573 1.00 0.00 O ATOM 428 CB CYS A 31 -7.306 11.610 12.152 1.00 0.00 C ATOM 429 SG CYS A 31 -8.025 10.087 11.510 1.00 0.00 S ATOM 0 H CYS A 31 -6.529 13.516 13.304 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.592 13.170 11.304 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.454 11.862 11.520 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.913 11.394 13.145 1.00 0.00 H new ATOM 434 N LEU A 32 -9.577 13.119 14.315 1.00 0.00 N ATOM 435 CA LEU A 32 -10.633 12.825 15.308 1.00 0.00 C ATOM 436 C LEU A 32 -10.708 11.347 15.759 1.00 0.00 C ATOM 437 O LEU A 32 -10.926 11.074 16.935 1.00 0.00 O ATOM 438 CB LEU A 32 -11.978 13.454 14.859 1.00 0.00 C ATOM 439 CG LEU A 32 -13.091 12.522 14.322 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.950 11.909 15.436 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.040 13.329 13.429 1.00 0.00 C ATOM 0 H LEU A 32 -8.890 13.779 14.680 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.352 13.314 16.241 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.387 14.002 15.708 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.758 14.187 14.083 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.586 11.721 13.783 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.712 11.266 14.996 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.318 11.320 16.101 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.431 12.705 16.004 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.825 12.676 13.049 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.488 14.135 14.009 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.482 13.751 12.593 1.00 0.00 H new ATOM 453 N ASP A 33 -10.465 10.403 14.845 1.00 0.00 N ATOM 454 CA ASP A 33 -10.266 8.965 15.057 1.00 0.00 C ATOM 455 C ASP A 33 -8.899 8.687 15.699 1.00 0.00 C ATOM 456 O ASP A 33 -8.712 7.643 16.318 1.00 0.00 O ATOM 457 CB ASP A 33 -10.427 8.274 13.685 1.00 0.00 C ATOM 458 CG ASP A 33 -9.552 7.040 13.447 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.363 7.240 13.094 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.097 5.919 13.528 1.00 0.00 O ATOM 0 H ASP A 33 -10.397 10.644 13.856 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.003 8.566 15.754 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.471 7.983 13.568 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.210 9.004 12.905 1.00 0.00 H new ATOM 465 N ASN A 34 -7.988 9.662 15.593 1.00 0.00 N ATOM 466 CA ASN A 34 -6.614 9.639 16.062 1.00 0.00 C ATOM 467 C ASN A 34 -5.823 8.496 15.398 1.00 0.00 C ATOM 468 O ASN A 34 -5.525 7.481 16.033 1.00 0.00 O ATOM 469 CB ASN A 34 -6.639 9.619 17.610 1.00 0.00 C ATOM 470 CG ASN A 34 -5.283 9.776 18.268 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.972 10.809 18.838 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.470 8.746 18.228 1.00 0.00 N ATOM 0 H ASN A 34 -8.218 10.548 15.143 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.070 10.535 15.764 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.292 10.419 17.959 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.081 8.679 17.940 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.557 8.799 18.679 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.751 7.893 17.746 1.00 0.00 H new ATOM 479 N SER A 35 -5.472 8.678 14.118 1.00 0.00 N ATOM 480 CA SER A 35 -4.771 7.675 13.318 1.00 0.00 C ATOM 481 C SER A 35 -3.300 8.029 13.204 1.00 0.00 C ATOM 482 O SER A 35 -2.461 7.304 13.698 1.00 0.00 O ATOM 483 CB SER A 35 -5.400 7.536 11.927 1.00 0.00 C ATOM 484 OG SER A 35 -6.441 6.584 11.877 1.00 0.00 O ATOM 0 H SER A 35 -5.671 9.538 13.606 1.00 0.00 H new ATOM 0 HA SER A 35 -4.863 6.714 13.823 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.788 8.505 11.613 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.626 7.256 11.212 1.00 0.00 H new ATOM 0 HG SER A 35 -7.303 7.035 11.997 1.00 0.00 H new ATOM 490 N ASP A 36 -3.003 9.206 12.669 1.00 0.00 N ATOM 491 CA ASP A 36 -1.781 9.972 12.829 1.00 0.00 C ATOM 492 C ASP A 36 -1.111 9.692 14.180 1.00 0.00 C ATOM 493 O ASP A 36 -0.066 9.049 14.400 1.00 0.00 O ATOM 494 CB ASP A 36 -2.142 11.482 12.622 1.00 0.00 C ATOM 495 CG ASP A 36 -3.531 12.011 13.156 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.514 11.221 13.165 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.676 13.175 13.583 1.00 0.00 O ATOM 0 H ASP A 36 -3.668 9.686 12.062 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.041 9.677 12.086 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.359 12.076 13.093 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.099 11.688 11.553 1.00 0.00 H new ATOM 502 N GLU A 37 -1.827 10.149 15.197 1.00 0.00 N ATOM 503 CA GLU A 37 -1.349 10.139 16.559 1.00 0.00 C ATOM 504 C GLU A 37 -1.638 8.823 17.280 1.00 0.00 C ATOM 505 O GLU A 37 -1.628 8.774 18.510 1.00 0.00 O ATOM 506 CB GLU A 37 -1.793 11.405 17.290 1.00 0.00 C ATOM 507 CG GLU A 37 -1.721 12.638 16.387 1.00 0.00 C ATOM 508 CD GLU A 37 -0.314 13.016 15.891 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.674 12.495 16.477 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.192 13.860 14.966 1.00 0.00 O ATOM 0 H GLU A 37 -2.764 10.539 15.092 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.260 10.173 16.550 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.814 11.278 17.650 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.163 11.559 18.166 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.360 12.469 15.520 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.137 13.488 16.928 1.00 0.00 H new ATOM 517 N ALA A 38 -1.871 7.728 16.545 1.00 0.00 N ATOM 518 CA ALA A 38 -1.629 6.380 17.030 1.00 0.00 C ATOM 519 C ALA A 38 -0.447 5.792 16.233 1.00 0.00 C ATOM 520 O ALA A 38 -0.530 5.913 15.011 1.00 0.00 O ATOM 521 CB ALA A 38 -2.904 5.582 16.744 1.00 0.00 C ATOM 0 H ALA A 38 -2.235 7.762 15.593 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.390 6.354 18.093 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.777 4.556 17.090 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.744 6.039 17.266 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.100 5.581 15.672 1.00 0.00 H new ATOM 527 N PRO A 39 0.539 5.116 16.863 1.00 0.00 N ATOM 528 CA PRO A 39 1.778 4.625 16.240 1.00 0.00 C ATOM 529 C PRO A 39 1.577 3.477 15.225 1.00 0.00 C ATOM 530 O PRO A 39 2.509 2.743 14.910 1.00 0.00 O ATOM 531 CB PRO A 39 2.685 4.237 17.417 1.00 0.00 C ATOM 532 CG PRO A 39 1.693 3.822 18.498 1.00 0.00 C ATOM 533 CD PRO A 39 0.550 4.810 18.288 1.00 0.00 C ATOM 0 HA PRO A 39 2.225 5.399 15.616 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.359 3.422 17.154 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.306 5.073 17.740 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.366 2.790 18.375 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.122 3.903 19.497 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.401 4.379 18.602 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.701 5.713 18.880 1.00 0.00 H new ATOM 541 N ALA A 40 0.363 3.347 14.684 1.00 0.00 N ATOM 542 CA ALA A 40 0.110 2.743 13.380 1.00 0.00 C ATOM 543 C ALA A 40 0.565 3.692 12.254 1.00 0.00 C ATOM 544 O ALA A 40 0.835 3.241 11.143 1.00 0.00 O ATOM 545 CB ALA A 40 -1.389 2.446 13.268 1.00 0.00 C ATOM 0 H ALA A 40 -0.486 3.666 15.152 1.00 0.00 H new ATOM 0 HA ALA A 40 0.675 1.816 13.280 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.599 1.993 12.299 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.684 1.759 14.061 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.952 3.374 13.365 1.00 0.00 H new ATOM 551 N LEU A 41 0.686 4.993 12.566 1.00 0.00 N ATOM 552 CA LEU A 41 1.163 6.038 11.676 1.00 0.00 C ATOM 553 C LEU A 41 2.395 6.672 12.292 1.00 0.00 C ATOM 554 O LEU A 41 3.495 6.299 11.887 1.00 0.00 O ATOM 555 CB LEU A 41 0.048 7.045 11.365 1.00 0.00 C ATOM 556 CG LEU A 41 0.402 7.901 10.135 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.851 8.395 9.421 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.309 9.092 10.426 1.00 0.00 C ATOM 0 H LEU A 41 0.440 5.350 13.489 1.00 0.00 H new ATOM 0 HA LEU A 41 1.450 5.618 10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.887 6.514 11.185 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.114 7.691 12.228 1.00 0.00 H new ATOM 0 HG LEU A 41 0.965 7.224 9.493 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.565 8.996 8.558 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.441 7.541 9.089 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.444 9.002 10.105 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.504 9.635 9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.821 9.755 11.140 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.251 8.738 10.844 1.00 0.00 H new ATOM 570 N CYS A 42 2.247 7.598 13.257 1.00 0.00 N ATOM 571 CA CYS A 42 3.454 8.113 13.920 1.00 0.00 C ATOM 572 C CYS A 42 3.337 8.373 15.432 1.00 0.00 C ATOM 573 O CYS A 42 4.165 7.839 16.162 1.00 0.00 O ATOM 574 CB CYS A 42 3.947 9.341 13.156 1.00 0.00 C ATOM 575 SG CYS A 42 5.548 9.971 13.712 1.00 0.00 S ATOM 0 H CYS A 42 1.360 7.985 13.579 1.00 0.00 H new ATOM 0 HA CYS A 42 4.193 7.313 13.879 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.016 9.092 12.097 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.205 10.134 13.249 1.00 0.00 H new ATOM 580 N HIS A 43 2.357 9.165 15.904 1.00 0.00 N ATOM 581 CA HIS A 43 2.232 9.638 17.297 1.00 0.00 C ATOM 582 C HIS A 43 3.447 10.417 17.824 1.00 0.00 C ATOM 583 O HIS A 43 4.441 9.838 18.265 1.00 0.00 O ATOM 584 CB HIS A 43 1.829 8.460 18.205 1.00 0.00 C ATOM 585 CG HIS A 43 1.691 8.799 19.669 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.478 8.288 20.676 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.763 9.624 20.248 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.013 8.771 21.840 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.978 9.595 21.630 1.00 0.00 N ATOM 0 H HIS A 43 1.604 9.506 15.306 1.00 0.00 H new ATOM 0 HA HIS A 43 1.438 10.385 17.312 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.881 8.056 17.850 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.572 7.669 18.099 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.004 10.193 19.732 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.418 8.528 22.811 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.450 10.103 22.340 1.00 0.00 H new