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 Single : A 7 GLN : amide:sc= 1.15 K(o=1.2,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= 1.68 K(o=1.7,f=-10!) USER MOD Single : A 16 SER OG : rot 86:sc= 1.12 USER MOD Single : A 20 GLN : amide:sc= 0.654 K(o=0.65,f=-8.1!) USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= 2.46 (180deg=0.851) USER MOD Single : A 29 ASN : amide:sc= 0.979 K(o=0.98,f=-0.18) USER MOD Single : A 34 ASN : amide:sc= -0.0215 X(o=-0.021,f=-0.23) USER MOD Single : A 35 SER OG : rot 9:sc= 1.2 USER MOD Single : A 43 HIS : no HE2:sc= 0.914 K(o=0.91,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.135 12.082 0.009 1.00 0.00 N ATOM 65 CA CYS A 6 -4.733 13.400 -0.322 1.00 0.00 C ATOM 66 C CYS A 6 -4.128 13.967 -1.608 1.00 0.00 C ATOM 67 O CYS A 6 -4.826 14.328 -2.550 1.00 0.00 O ATOM 68 CB CYS A 6 -4.531 14.376 0.857 1.00 0.00 C ATOM 69 SG CYS A 6 -5.652 15.803 1.004 1.00 0.00 S ATOM 0 HA CYS A 6 -5.802 13.268 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.604 13.801 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.512 14.759 0.800 1.00 0.00 H new ATOM 74 N GLN A 7 -2.800 13.979 -1.628 1.00 0.00 N ATOM 75 CA GLN A 7 -1.879 14.261 -2.723 1.00 0.00 C ATOM 76 C GLN A 7 -0.821 13.127 -2.663 1.00 0.00 C ATOM 77 O GLN A 7 -0.959 12.264 -1.794 1.00 0.00 O ATOM 78 CB GLN A 7 -1.300 15.683 -2.551 1.00 0.00 C ATOM 79 CG GLN A 7 -2.303 16.712 -1.993 1.00 0.00 C ATOM 80 CD GLN A 7 -1.732 18.125 -2.054 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.987 18.880 -2.979 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.930 18.527 -1.087 1.00 0.00 N ATOM 0 H GLN A 7 -2.282 13.766 -0.775 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.344 14.265 -3.709 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.439 15.634 -1.885 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.936 16.034 -3.517 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.231 16.666 -2.564 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.550 16.461 -0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.713 17.901 -0.311 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.527 19.464 -1.115 1.00 0.00 H new ATOM 91 N PRO A 8 0.209 13.027 -3.525 1.00 0.00 N ATOM 92 CA PRO A 8 1.129 11.880 -3.498 1.00 0.00 C ATOM 93 C PRO A 8 2.127 11.926 -2.315 1.00 0.00 C ATOM 94 O PRO A 8 3.328 12.088 -2.520 1.00 0.00 O ATOM 95 CB PRO A 8 1.779 11.875 -4.887 1.00 0.00 C ATOM 96 CG PRO A 8 1.813 13.356 -5.258 1.00 0.00 C ATOM 97 CD PRO A 8 0.519 13.899 -4.648 1.00 0.00 C ATOM 0 HA PRO A 8 0.612 10.939 -3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.779 11.442 -4.863 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.197 11.293 -5.602 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.692 13.854 -4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.840 13.500 -6.338 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.646 14.930 -4.318 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.289 13.895 -5.380 1.00 0.00 H new ATOM 105 N GLY A 9 1.632 11.750 -1.079 1.00 0.00 N ATOM 106 CA GLY A 9 2.442 11.706 0.147 1.00 0.00 C ATOM 107 C GLY A 9 1.805 12.340 1.387 1.00 0.00 C ATOM 108 O GLY A 9 2.472 13.122 2.058 1.00 0.00 O ATOM 0 H GLY A 9 0.635 11.632 -0.902 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.672 10.664 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.390 12.207 -0.048 1.00 0.00 H new ATOM 112 N GLU A 10 0.531 12.056 1.682 1.00 0.00 N ATOM 113 CA GLU A 10 -0.282 12.829 2.636 1.00 0.00 C ATOM 114 C GLU A 10 -0.960 11.945 3.692 1.00 0.00 C ATOM 115 O GLU A 10 -0.520 10.821 3.933 1.00 0.00 O ATOM 116 CB GLU A 10 -1.294 13.654 1.828 1.00 0.00 C ATOM 117 CG GLU A 10 -0.647 14.684 0.894 1.00 0.00 C ATOM 118 CD GLU A 10 -0.015 15.908 1.575 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.626 15.749 2.641 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.234 17.018 1.034 1.00 0.00 O ATOM 0 H GLU A 10 0.027 11.275 1.262 1.00 0.00 H new ATOM 0 HA GLU A 10 0.365 13.493 3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.910 12.977 1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.961 14.171 2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.123 14.181 0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.404 15.034 0.192 1.00 0.00 H new ATOM 127 N PHE A 11 -1.993 12.447 4.387 1.00 0.00 N ATOM 128 CA PHE A 11 -2.725 11.745 5.450 1.00 0.00 C ATOM 129 C PHE A 11 -4.264 11.531 5.285 1.00 0.00 C ATOM 130 O PHE A 11 -5.148 12.382 5.121 1.00 0.00 O ATOM 131 CB PHE A 11 -2.359 12.412 6.772 1.00 0.00 C ATOM 132 CG PHE A 11 -3.076 11.907 8.005 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.372 10.540 8.173 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.490 12.837 8.976 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.181 10.122 9.240 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.298 12.418 10.041 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.670 11.069 10.150 1.00 0.00 C ATOM 0 H PHE A 11 -2.353 13.386 4.217 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.396 10.707 5.400 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.287 12.293 6.928 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.551 13.481 6.679 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.976 9.813 7.480 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.186 13.871 8.901 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.426 9.077 9.359 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.634 13.133 10.778 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.337 10.759 10.940 1.00 0.00 H new ATOM 147 N ALA A 12 -4.645 10.246 5.410 1.00 0.00 N ATOM 148 CA ALA A 12 -6.024 9.742 5.506 1.00 0.00 C ATOM 149 C ALA A 12 -6.443 9.399 6.950 1.00 0.00 C ATOM 150 O ALA A 12 -6.025 8.376 7.493 1.00 0.00 O ATOM 151 CB ALA A 12 -6.209 8.535 4.577 1.00 0.00 C ATOM 0 H ALA A 12 -3.960 9.492 5.449 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.683 10.548 5.185 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.233 8.169 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.008 8.834 3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.518 7.744 4.867 1.00 0.00 H new ATOM 157 N CYS A 13 -7.310 10.226 7.554 1.00 0.00 N ATOM 158 CA CYS A 13 -7.983 9.913 8.814 1.00 0.00 C ATOM 159 C CYS A 13 -9.068 8.883 8.549 1.00 0.00 C ATOM 160 O CYS A 13 -9.993 9.134 7.768 1.00 0.00 O ATOM 161 CB CYS A 13 -8.650 11.164 9.352 1.00 0.00 C ATOM 162 SG CYS A 13 -9.445 11.081 10.966 1.00 0.00 S ATOM 0 H CYS A 13 -7.563 11.138 7.174 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.254 9.534 9.530 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.897 11.951 9.392 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.401 11.478 8.627 1.00 0.00 H new ATOM 167 N ALA A 14 -9.017 7.731 9.231 1.00 0.00 N ATOM 168 CA ALA A 14 -10.031 6.680 9.093 1.00 0.00 C ATOM 169 C ALA A 14 -11.483 7.169 9.313 1.00 0.00 C ATOM 170 O ALA A 14 -12.405 6.597 8.735 1.00 0.00 O ATOM 171 CB ALA A 14 -9.663 5.517 10.019 1.00 0.00 C ATOM 0 H ALA A 14 -8.274 7.503 9.891 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.023 6.343 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.409 4.728 9.926 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.685 5.126 9.740 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.633 5.869 11.050 1.00 0.00 H new ATOM 177 N ASN A 15 -11.693 8.282 10.031 1.00 0.00 N ATOM 178 CA ASN A 15 -12.965 8.983 10.164 1.00 0.00 C ATOM 179 C ASN A 15 -13.521 9.488 8.817 1.00 0.00 C ATOM 180 O ASN A 15 -14.741 9.577 8.686 1.00 0.00 O ATOM 181 CB ASN A 15 -12.777 10.118 11.189 1.00 0.00 C ATOM 182 CG ASN A 15 -14.072 10.835 11.517 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.253 12.001 11.186 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.990 10.174 12.193 1.00 0.00 N ATOM 0 H ASN A 15 -10.943 8.733 10.556 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.722 8.286 10.522 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.353 9.707 12.105 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.057 10.838 10.799 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.865 10.632 12.447 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.826 9.204 12.462 1.00 0.00 H new ATOM 191 N SER A 16 -12.644 9.732 7.825 1.00 0.00 N ATOM 192 CA SER A 16 -12.827 9.866 6.355 1.00 0.00 C ATOM 193 C SER A 16 -12.167 11.142 5.797 1.00 0.00 C ATOM 194 O SER A 16 -12.802 11.878 5.041 1.00 0.00 O ATOM 195 CB SER A 16 -14.284 9.759 5.851 1.00 0.00 C ATOM 196 OG SER A 16 -14.916 8.589 6.316 1.00 0.00 O ATOM 0 H SER A 16 -11.659 9.857 8.060 1.00 0.00 H new ATOM 0 HA SER A 16 -12.313 8.989 5.961 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.847 10.632 6.181 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.293 9.768 4.761 1.00 0.00 H new ATOM 0 HG SER A 16 -15.302 8.755 7.201 1.00 0.00 H new ATOM 202 N ARG A 17 -10.919 11.454 6.204 1.00 0.00 N ATOM 203 CA ARG A 17 -10.363 12.806 5.992 1.00 0.00 C ATOM 204 C ARG A 17 -9.030 12.856 5.266 1.00 0.00 C ATOM 205 O ARG A 17 -8.050 12.231 5.645 1.00 0.00 O ATOM 206 CB ARG A 17 -10.281 13.592 7.306 1.00 0.00 C ATOM 207 CG ARG A 17 -11.505 13.373 8.204 1.00 0.00 C ATOM 208 CD ARG A 17 -11.290 14.066 9.537 1.00 0.00 C ATOM 209 NE ARG A 17 -12.520 14.017 10.345 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.297 15.017 10.734 1.00 0.00 C ATOM 211 NH1 ARG A 17 -12.967 16.279 10.589 1.00 0.00 N ATOM 212 NH2 ARG A 17 -14.450 14.724 11.277 1.00 0.00 N ATOM 0 H ARG A 17 -10.288 10.803 6.672 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.077 13.282 5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.382 13.296 7.846 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.184 14.655 7.084 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.399 13.765 7.719 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.668 12.307 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.474 13.586 10.076 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.997 15.103 9.372 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.813 13.088 10.646 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.076 16.527 10.159 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.602 17.012 10.906 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.727 13.749 11.390 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.072 15.470 11.587 1.00 0.00 H new ATOM 226 N CYS A 18 -8.941 13.675 4.207 1.00 0.00 N ATOM 227 CA CYS A 18 -7.642 13.992 3.608 1.00 0.00 C ATOM 228 C CYS A 18 -7.101 15.331 4.096 1.00 0.00 C ATOM 229 O CYS A 18 -7.698 16.387 3.895 1.00 0.00 O ATOM 230 CB CYS A 18 -7.551 13.727 2.105 1.00 0.00 C ATOM 231 SG CYS A 18 -7.554 15.060 0.884 1.00 0.00 S ATOM 0 H CYS A 18 -9.740 14.122 3.756 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.933 13.258 3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.636 13.157 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.384 13.071 1.853 1.00 0.00 H new ATOM 236 N ILE A 19 -5.964 15.237 4.782 1.00 0.00 N ATOM 237 CA ILE A 19 -5.123 16.344 5.229 1.00 0.00 C ATOM 238 C ILE A 19 -3.695 15.946 4.880 1.00 0.00 C ATOM 239 O ILE A 19 -3.528 14.754 4.637 1.00 0.00 O ATOM 240 CB ILE A 19 -5.263 16.583 6.754 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.277 15.271 7.578 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.456 17.501 7.057 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.642 14.640 7.897 1.00 0.00 C ATOM 0 H ILE A 19 -5.583 14.332 5.057 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.415 17.276 4.746 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.364 17.104 7.083 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.683 14.531 7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.768 15.463 8.522 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.533 17.654 8.133 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.310 18.462 6.564 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.373 17.040 6.689 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.495 13.729 8.478 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.243 15.344 8.472 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.157 14.398 6.967 1.00 0.00 H new ATOM 255 N GLN A 20 -2.798 16.922 4.919 1.00 0.00 N ATOM 256 CA GLN A 20 -1.400 16.808 4.572 1.00 0.00 C ATOM 257 C GLN A 20 -0.541 16.399 5.772 1.00 0.00 C ATOM 258 O GLN A 20 -0.832 16.873 6.871 1.00 0.00 O ATOM 259 CB GLN A 20 -0.927 18.166 4.002 1.00 0.00 C ATOM 260 CG GLN A 20 -1.145 19.340 4.980 1.00 0.00 C ATOM 261 CD GLN A 20 -0.577 20.692 4.564 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.497 21.604 5.385 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.175 20.883 3.321 1.00 0.00 N ATOM 0 H GLN A 20 -3.048 17.867 5.212 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.285 16.022 3.825 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.132 18.100 3.753 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.461 18.370 3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.217 19.456 5.139 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.708 19.068 5.941 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.242 20.125 2.641 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.203 21.788 3.040 1.00 0.00 H new ATOM 272 N GLU A 21 0.513 15.628 5.486 1.00 0.00 N ATOM 273 CA GLU A 21 1.327 14.859 6.438 1.00 0.00 C ATOM 274 C GLU A 21 2.015 15.724 7.503 1.00 0.00 C ATOM 275 O GLU A 21 2.245 15.284 8.624 1.00 0.00 O ATOM 276 CB GLU A 21 2.341 14.039 5.612 1.00 0.00 C ATOM 277 CG GLU A 21 3.448 13.361 6.435 1.00 0.00 C ATOM 278 CD GLU A 21 3.999 12.108 5.742 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.275 11.080 5.770 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.132 12.171 5.222 1.00 0.00 O ATOM 0 H GLU A 21 0.842 15.516 4.527 1.00 0.00 H new ATOM 0 HA GLU A 21 0.676 14.203 7.015 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.800 13.273 5.057 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.806 14.697 4.877 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.260 14.069 6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.056 13.089 7.415 1.00 0.00 H new ATOM 287 N ARG A 22 2.188 17.026 7.237 1.00 0.00 N ATOM 288 CA ARG A 22 2.459 18.045 8.267 1.00 0.00 C ATOM 289 C ARG A 22 1.622 17.854 9.554 1.00 0.00 C ATOM 290 O ARG A 22 2.086 18.253 10.618 1.00 0.00 O ATOM 291 CB ARG A 22 2.293 19.438 7.632 1.00 0.00 C ATOM 292 CG ARG A 22 2.102 20.574 8.649 1.00 0.00 C ATOM 293 CD ARG A 22 1.874 21.904 7.931 1.00 0.00 C ATOM 294 NE ARG A 22 1.135 22.835 8.803 1.00 0.00 N ATOM 295 CZ ARG A 22 0.002 23.479 8.549 1.00 0.00 C ATOM 296 NH1 ARG A 22 -0.607 23.449 7.384 1.00 0.00 N ATOM 297 NH2 ARG A 22 -0.563 24.184 9.502 1.00 0.00 N ATOM 0 H ARG A 22 2.144 17.408 6.292 1.00 0.00 H new ATOM 0 HA ARG A 22 3.487 17.934 8.612 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.171 19.654 7.023 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.435 19.419 6.960 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.252 20.353 9.295 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.980 20.647 9.291 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.832 22.342 7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.316 21.737 7.010 1.00 0.00 H new ATOM 0 HE ARG A 22 1.547 23.007 9.720 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.210 22.909 6.615 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.476 23.965 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.131 24.232 10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.433 24.683 9.319 1.00 0.00 H new ATOM 311 N TRP A 23 0.418 17.272 9.452 1.00 0.00 N ATOM 312 CA TRP A 23 -0.561 17.169 10.527 1.00 0.00 C ATOM 313 C TRP A 23 -0.622 15.768 11.177 1.00 0.00 C ATOM 314 O TRP A 23 -1.384 15.745 12.150 1.00 0.00 O ATOM 315 CB TRP A 23 -1.957 17.546 9.969 1.00 0.00 C ATOM 316 CG TRP A 23 -2.228 18.860 9.266 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.399 19.530 8.434 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.485 19.612 9.217 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.032 20.627 7.888 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.330 20.720 8.331 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.760 19.449 9.799 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.372 21.614 8.038 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.815 20.340 9.523 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.624 21.422 8.644 1.00 0.00 C ATOM 0 H TRP A 23 0.094 16.847 8.583 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.249 17.857 11.313 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.237 16.756 9.272 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.652 17.492 10.807 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.379 19.245 8.225 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.595 21.283 7.241 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.931 18.622 10.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.213 22.437 7.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.778 20.192 9.989 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.437 22.102 8.436 1.00 0.00 H new ATOM 335 N LYS A 24 0.135 14.780 10.622 1.00 0.00 N ATOM 336 CA LYS A 24 0.457 13.484 11.209 1.00 0.00 C ATOM 337 C LYS A 24 1.458 13.681 12.334 1.00 0.00 C ATOM 338 O LYS A 24 2.402 14.456 12.175 1.00 0.00 O ATOM 339 CB LYS A 24 1.126 12.560 10.175 1.00 0.00 C ATOM 340 CG LYS A 24 0.195 12.085 9.057 1.00 0.00 C ATOM 341 CD LYS A 24 0.981 11.389 7.923 1.00 0.00 C ATOM 342 CE LYS A 24 0.369 10.116 7.328 1.00 0.00 C ATOM 343 NZ LYS A 24 0.954 9.820 5.998 1.00 0.00 N ATOM 0 H LYS A 24 0.553 14.892 9.698 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.473 13.039 11.564 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.971 13.085 9.729 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.529 11.688 10.691 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.544 11.395 9.466 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.353 12.936 8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.117 12.108 7.115 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.973 11.142 8.301 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.541 9.276 8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.711 10.235 7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.889 8.799 5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.432 10.342 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.952 10.111 5.985 1.00 0.00 H new ATOM 357 N CYS A 25 1.319 12.895 13.401 1.00 0.00 N ATOM 358 CA CYS A 25 2.102 13.053 14.633 1.00 0.00 C ATOM 359 C CYS A 25 2.513 14.495 14.972 1.00 0.00 C ATOM 360 O CYS A 25 3.690 14.799 15.177 1.00 0.00 O ATOM 361 CB CYS A 25 3.282 12.093 14.713 1.00 0.00 C ATOM 362 SG CYS A 25 4.347 11.896 13.264 1.00 0.00 S ATOM 0 H CYS A 25 0.654 12.122 13.438 1.00 0.00 H new ATOM 0 HA CYS A 25 1.397 12.776 15.417 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.911 12.412 15.544 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.890 11.109 14.970 1.00 0.00 H new ATOM 367 N ASP A 26 1.529 15.380 15.087 1.00 0.00 N ATOM 368 CA ASP A 26 1.623 16.636 15.826 1.00 0.00 C ATOM 369 C ASP A 26 1.222 16.464 17.298 1.00 0.00 C ATOM 370 O ASP A 26 1.441 17.374 18.099 1.00 0.00 O ATOM 371 CB ASP A 26 0.763 17.739 15.155 1.00 0.00 C ATOM 372 CG ASP A 26 -0.601 17.296 14.621 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.983 16.164 15.003 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.142 18.087 13.812 1.00 0.00 O ATOM 0 H ASP A 26 0.615 15.240 14.656 1.00 0.00 H new ATOM 0 HA ASP A 26 2.668 16.946 15.802 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.605 18.539 15.878 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.333 18.164 14.329 1.00 0.00 H new ATOM 379 N GLY A 27 0.679 15.301 17.680 1.00 0.00 N ATOM 380 CA GLY A 27 -0.046 15.126 18.929 1.00 0.00 C ATOM 381 C GLY A 27 -1.529 15.497 18.817 1.00 0.00 C ATOM 382 O GLY A 27 -2.164 15.592 19.867 1.00 0.00 O ATOM 0 H GLY A 27 0.736 14.451 17.119 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.040 14.088 19.250 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.419 15.738 19.702 1.00 0.00 H new ATOM 386 N ASP A 28 -2.087 15.730 17.613 1.00 0.00 N ATOM 387 CA ASP A 28 -3.445 16.248 17.460 1.00 0.00 C ATOM 388 C ASP A 28 -4.425 15.283 16.764 1.00 0.00 C ATOM 389 O ASP A 28 -4.263 14.730 15.662 1.00 0.00 O ATOM 390 CB ASP A 28 -3.423 17.653 16.818 1.00 0.00 C ATOM 391 CG ASP A 28 -4.644 18.518 17.177 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.670 17.953 17.630 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.540 19.756 17.033 1.00 0.00 O ATOM 0 H ASP A 28 -1.606 15.563 16.729 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.851 16.342 18.467 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.517 18.172 17.132 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.371 17.547 15.734 1.00 0.00 H new ATOM 398 N ASN A 29 -5.595 15.160 17.405 1.00 0.00 N ATOM 399 CA ASN A 29 -6.867 14.820 16.777 1.00 0.00 C ATOM 400 C ASN A 29 -7.366 15.828 15.717 1.00 0.00 C ATOM 401 O ASN A 29 -8.566 16.058 15.558 1.00 0.00 O ATOM 402 CB ASN A 29 -7.921 14.507 17.843 1.00 0.00 C ATOM 403 CG ASN A 29 -8.259 15.566 18.892 1.00 0.00 C ATOM 404 OD1 ASN A 29 -9.070 15.308 19.769 1.00 0.00 O ATOM 405 ND2 ASN A 29 -7.703 16.763 18.896 1.00 0.00 N ATOM 0 H ASN A 29 -5.679 15.301 18.412 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.683 13.918 16.193 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.845 14.252 17.325 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.595 13.612 18.373 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.954 17.440 19.617 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.022 17.011 18.178 1.00 0.00 H new ATOM 412 N ASP A 30 -6.427 16.336 14.922 1.00 0.00 N ATOM 413 CA ASP A 30 -6.570 16.723 13.527 1.00 0.00 C ATOM 414 C ASP A 30 -7.401 15.647 12.801 1.00 0.00 C ATOM 415 O ASP A 30 -8.439 15.939 12.198 1.00 0.00 O ATOM 416 CB ASP A 30 -5.126 16.931 13.006 1.00 0.00 C ATOM 417 CG ASP A 30 -4.704 16.038 11.841 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.334 16.215 10.773 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.797 15.191 12.002 1.00 0.00 O ATOM 0 H ASP A 30 -5.480 16.498 15.264 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.118 17.650 13.358 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.017 17.971 12.700 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.435 16.768 13.833 1.00 0.00 H new ATOM 424 N CYS A 31 -7.036 14.377 13.021 1.00 0.00 N ATOM 425 CA CYS A 31 -7.950 13.261 12.891 1.00 0.00 C ATOM 426 C CYS A 31 -8.826 13.061 14.126 1.00 0.00 C ATOM 427 O CYS A 31 -8.352 12.598 15.161 1.00 0.00 O ATOM 428 CB CYS A 31 -7.134 12.015 12.612 1.00 0.00 C ATOM 429 SG CYS A 31 -8.039 10.510 12.289 1.00 0.00 S ATOM 0 H CYS A 31 -6.092 14.106 13.295 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.635 13.471 12.070 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.492 12.215 11.754 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.479 11.840 13.466 1.00 0.00 H new ATOM 434 N LEU A 32 -10.134 13.289 13.972 1.00 0.00 N ATOM 435 CA LEU A 32 -11.167 13.046 14.985 1.00 0.00 C ATOM 436 C LEU A 32 -11.110 11.647 15.640 1.00 0.00 C ATOM 437 O LEU A 32 -11.633 11.481 16.740 1.00 0.00 O ATOM 438 CB LEU A 32 -12.534 13.320 14.323 1.00 0.00 C ATOM 439 CG LEU A 32 -13.773 13.036 15.199 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.799 13.890 16.474 1.00 0.00 C ATOM 441 CD2 LEU A 32 -15.054 13.360 14.423 1.00 0.00 C ATOM 0 H LEU A 32 -10.518 13.663 13.104 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.993 13.722 15.822 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.563 14.364 14.013 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.606 12.716 13.418 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.717 11.981 15.468 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.691 13.651 17.054 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.911 13.680 17.071 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.814 14.946 16.204 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.921 13.156 15.051 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.051 14.412 14.139 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.102 12.743 13.526 1.00 0.00 H new ATOM 453 N ASP A 33 -10.474 10.648 15.012 1.00 0.00 N ATOM 454 CA ASP A 33 -10.367 9.296 15.577 1.00 0.00 C ATOM 455 C ASP A 33 -8.991 9.003 16.196 1.00 0.00 C ATOM 456 O ASP A 33 -8.821 7.955 16.812 1.00 0.00 O ATOM 457 CB ASP A 33 -10.823 8.257 14.541 1.00 0.00 C ATOM 458 CG ASP A 33 -9.847 8.027 13.384 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.702 7.573 13.593 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.252 8.315 12.243 1.00 0.00 O ATOM 0 H ASP A 33 -10.022 10.753 14.104 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.047 9.227 16.426 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.990 7.308 15.050 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.782 8.572 14.130 1.00 0.00 H new ATOM 465 N ASN A 34 -8.047 9.955 16.102 1.00 0.00 N ATOM 466 CA ASN A 34 -6.619 9.791 16.373 1.00 0.00 C ATOM 467 C ASN A 34 -6.064 8.589 15.592 1.00 0.00 C ATOM 468 O ASN A 34 -5.704 7.572 16.187 1.00 0.00 O ATOM 469 CB ASN A 34 -6.353 9.689 17.892 1.00 0.00 C ATOM 470 CG ASN A 34 -6.824 10.882 18.705 1.00 0.00 C ATOM 471 OD1 ASN A 34 -6.043 11.716 19.131 1.00 0.00 O ATOM 472 ND2 ASN A 34 -8.110 10.978 18.982 1.00 0.00 N ATOM 0 H ASN A 34 -8.278 10.908 15.820 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.086 10.676 16.025 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.842 8.792 18.272 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.282 9.559 18.051 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.452 11.751 19.553 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.762 10.280 18.625 1.00 0.00 H new ATOM 479 N SER A 35 -5.999 8.701 14.255 1.00 0.00 N ATOM 480 CA SER A 35 -5.435 7.648 13.422 1.00 0.00 C ATOM 481 C SER A 35 -3.941 7.805 13.574 1.00 0.00 C ATOM 482 O SER A 35 -3.345 6.997 14.268 1.00 0.00 O ATOM 483 CB SER A 35 -5.893 7.742 11.963 1.00 0.00 C ATOM 484 OG SER A 35 -7.203 7.249 11.743 1.00 0.00 O ATOM 0 H SER A 35 -6.332 9.514 13.736 1.00 0.00 H new ATOM 0 HA SER A 35 -5.772 6.659 13.733 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.848 8.783 11.644 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.195 7.186 11.336 1.00 0.00 H new ATOM 0 HG SER A 35 -7.629 7.057 12.604 1.00 0.00 H new ATOM 490 N ASP A 36 -3.438 8.920 13.054 1.00 0.00 N ATOM 491 CA ASP A 36 -2.042 9.252 12.882 1.00 0.00 C ATOM 492 C ASP A 36 -1.264 9.284 14.196 1.00 0.00 C ATOM 493 O ASP A 36 -0.189 8.698 14.420 1.00 0.00 O ATOM 494 CB ASP A 36 -1.978 10.572 12.140 1.00 0.00 C ATOM 495 CG ASP A 36 -2.760 11.689 12.819 1.00 0.00 C ATOM 496 OD1 ASP A 36 -3.985 11.527 13.056 1.00 0.00 O ATOM 497 OD2 ASP A 36 -2.022 12.641 13.098 1.00 0.00 O ATOM 0 H ASP A 36 -4.048 9.666 12.719 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.552 8.469 12.303 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.936 10.876 12.044 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.363 10.431 11.130 1.00 0.00 H new ATOM 502 N GLU A 37 -1.896 9.970 15.150 1.00 0.00 N ATOM 503 CA GLU A 37 -1.493 10.050 16.541 1.00 0.00 C ATOM 504 C GLU A 37 -1.472 8.709 17.276 1.00 0.00 C ATOM 505 O GLU A 37 -1.113 8.698 18.453 1.00 0.00 O ATOM 506 CB GLU A 37 -2.372 11.070 17.276 1.00 0.00 C ATOM 507 CG GLU A 37 -2.429 12.416 16.550 1.00 0.00 C ATOM 508 CD GLU A 37 -1.042 13.059 16.333 1.00 0.00 C ATOM 509 OE1 GLU A 37 -0.115 12.674 17.088 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.859 13.968 15.487 1.00 0.00 O ATOM 0 H GLU A 37 -2.741 10.507 14.957 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.455 10.381 16.540 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.381 10.671 17.377 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.986 11.219 18.284 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.912 12.278 15.583 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.053 13.102 17.122 1.00 0.00 H new ATOM 517 N ALA A 38 -1.763 7.576 16.620 1.00 0.00 N ATOM 518 CA ALA A 38 -1.485 6.243 17.138 1.00 0.00 C ATOM 519 C ALA A 38 -0.492 5.520 16.199 1.00 0.00 C ATOM 520 O ALA A 38 -0.664 5.650 14.981 1.00 0.00 O ATOM 521 CB ALA A 38 -2.815 5.484 17.251 1.00 0.00 C ATOM 0 H ALA A 38 -2.205 7.568 15.701 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.025 6.295 18.125 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.630 4.482 17.637 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.482 6.017 17.929 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.279 5.414 16.267 1.00 0.00 H new ATOM 527 N PRO A 39 0.464 4.738 16.750 1.00 0.00 N ATOM 528 CA PRO A 39 1.621 4.166 16.047 1.00 0.00 C ATOM 529 C PRO A 39 1.269 3.018 15.082 1.00 0.00 C ATOM 530 O PRO A 39 2.130 2.229 14.704 1.00 0.00 O ATOM 531 CB PRO A 39 2.584 3.734 17.163 1.00 0.00 C ATOM 532 CG PRO A 39 1.640 3.337 18.291 1.00 0.00 C ATOM 533 CD PRO A 39 0.539 4.386 18.166 1.00 0.00 C ATOM 0 HA PRO A 39 2.070 4.902 15.379 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.215 2.901 16.852 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.249 4.545 17.459 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.256 2.325 18.164 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.129 3.373 19.264 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.414 3.993 18.519 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.767 5.262 18.773 1.00 0.00 H new ATOM 541 N ALA A 40 0.010 2.953 14.638 1.00 0.00 N ATOM 542 CA ALA A 40 -0.336 2.372 13.345 1.00 0.00 C ATOM 543 C ALA A 40 0.180 3.271 12.206 1.00 0.00 C ATOM 544 O ALA A 40 0.378 2.800 11.087 1.00 0.00 O ATOM 545 CB ALA A 40 -1.859 2.212 13.274 1.00 0.00 C ATOM 0 H ALA A 40 -0.791 3.301 15.164 1.00 0.00 H new ATOM 0 HA ALA A 40 0.133 1.395 13.233 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.135 1.778 12.313 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.194 1.556 14.077 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.333 3.188 13.381 1.00 0.00 H new ATOM 551 N LEU A 41 0.430 4.554 12.513 1.00 0.00 N ATOM 552 CA LEU A 41 0.897 5.581 11.598 1.00 0.00 C ATOM 553 C LEU A 41 2.137 6.236 12.190 1.00 0.00 C ATOM 554 O LEU A 41 3.232 5.896 11.745 1.00 0.00 O ATOM 555 CB LEU A 41 -0.251 6.559 11.374 1.00 0.00 C ATOM 556 CG LEU A 41 -0.015 7.625 10.277 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.328 8.057 9.594 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.800 8.816 10.774 1.00 0.00 C ATOM 0 H LEU A 41 0.302 4.911 13.460 1.00 0.00 H new ATOM 0 HA LEU A 41 1.186 5.175 10.628 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.145 5.990 11.117 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.458 7.070 12.314 1.00 0.00 H new ATOM 0 HG LEU A 41 0.594 7.144 9.511 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.112 8.806 8.832 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.798 7.191 9.129 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.003 8.480 10.338 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.933 9.530 9.961 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.274 9.298 11.598 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.775 8.471 11.118 1.00 0.00 H new ATOM 570 N CYS A 42 2.001 7.136 13.184 1.00 0.00 N ATOM 571 CA CYS A 42 3.202 7.756 13.770 1.00 0.00 C ATOM 572 C CYS A 42 3.186 7.896 15.304 1.00 0.00 C ATOM 573 O CYS A 42 4.051 7.303 15.946 1.00 0.00 O ATOM 574 CB CYS A 42 3.455 9.090 13.061 1.00 0.00 C ATOM 575 SG CYS A 42 4.951 9.981 13.545 1.00 0.00 S ATOM 0 H CYS A 42 1.112 7.439 13.583 1.00 0.00 H new ATOM 0 HA CYS A 42 4.035 7.074 13.600 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.499 8.904 11.988 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.598 9.739 13.237 1.00 0.00 H new ATOM 580 N HIS A 43 2.242 8.657 15.888 1.00 0.00 N ATOM 581 CA HIS A 43 2.259 9.131 17.289 1.00 0.00 C ATOM 582 C HIS A 43 3.500 9.985 17.664 1.00 0.00 C ATOM 583 O HIS A 43 4.425 10.149 16.877 1.00 0.00 O ATOM 584 CB HIS A 43 2.048 7.906 18.214 1.00 0.00 C ATOM 585 CG HIS A 43 1.903 8.198 19.686 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.853 8.858 20.272 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.791 7.872 20.674 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.110 8.955 21.587 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.290 8.381 21.876 1.00 0.00 N ATOM 0 H HIS A 43 1.415 8.972 15.381 1.00 0.00 H new ATOM 0 HA HIS A 43 1.439 9.836 17.426 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.156 7.375 17.881 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.891 7.228 18.081 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.024 9.212 19.794 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.712 7.322 20.548 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.461 9.427 22.309 1.00 0.00 H new