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= 0.956 K(o=1.7,f=-0.48) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.753 K(o=1.7,f=-0.95) USER MOD Single : A 7 GLN : amide:sc= 1.17 K(o=1.2,f=-0.13) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 84:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.542 K(o=0.54,f=-5.9!) USER MOD Single : A 24 LYS NZ :NH3+ 131:sc= 2.49 (180deg=0.758) USER MOD Single : A 35 SER OG : rot 72:sc= 0.917 USER MOD Single : A 43 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.831 12.634 -0.718 1.00 0.00 N ATOM 65 CA CYS A 6 -4.894 14.077 -0.975 1.00 0.00 C ATOM 66 C CYS A 6 -3.988 14.431 -2.162 1.00 0.00 C ATOM 67 O CYS A 6 -4.453 14.948 -3.173 1.00 0.00 O ATOM 68 CB CYS A 6 -4.515 14.856 0.304 1.00 0.00 C ATOM 69 SG CYS A 6 -5.722 16.062 0.931 1.00 0.00 S ATOM 0 HA CYS A 6 -5.911 14.365 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.319 14.132 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.579 15.382 0.114 1.00 0.00 H new ATOM 74 N GLN A 7 -2.692 14.131 -2.023 1.00 0.00 N ATOM 75 CA GLN A 7 -1.619 14.297 -3.005 1.00 0.00 C ATOM 76 C GLN A 7 -0.618 13.130 -2.801 1.00 0.00 C ATOM 77 O GLN A 7 -0.711 12.443 -1.773 1.00 0.00 O ATOM 78 CB GLN A 7 -0.937 15.677 -2.827 1.00 0.00 C ATOM 79 CG GLN A 7 -1.874 16.856 -2.507 1.00 0.00 C ATOM 80 CD GLN A 7 -1.128 18.185 -2.534 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.026 18.840 -3.560 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.570 18.629 -1.425 1.00 0.00 N ATOM 0 H GLN A 7 -2.340 13.735 -1.151 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.010 14.270 -4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.201 15.596 -2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.390 15.911 -3.741 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.690 16.881 -3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.323 16.709 -1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.649 18.090 -0.563 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.059 19.512 -1.429 1.00 0.00 H new ATOM 91 N PRO A 8 0.348 12.877 -3.713 1.00 0.00 N ATOM 92 CA PRO A 8 1.333 11.799 -3.566 1.00 0.00 C ATOM 93 C PRO A 8 2.371 12.085 -2.464 1.00 0.00 C ATOM 94 O PRO A 8 3.525 12.398 -2.749 1.00 0.00 O ATOM 95 CB PRO A 8 1.931 11.594 -4.965 1.00 0.00 C ATOM 96 CG PRO A 8 1.821 12.979 -5.591 1.00 0.00 C ATOM 97 CD PRO A 8 0.505 13.507 -5.020 1.00 0.00 C ATOM 0 HA PRO A 8 0.872 10.875 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.966 11.254 -4.916 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.377 10.848 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.664 13.614 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.798 12.930 -6.680 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.528 14.593 -4.929 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.331 13.260 -5.675 1.00 0.00 H new ATOM 105 N GLY A 9 1.953 11.942 -1.198 1.00 0.00 N ATOM 106 CA GLY A 9 2.796 12.173 -0.017 1.00 0.00 C ATOM 107 C GLY A 9 2.077 12.875 1.134 1.00 0.00 C ATOM 108 O GLY A 9 2.600 13.846 1.666 1.00 0.00 O ATOM 0 H GLY A 9 1.002 11.657 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.177 11.215 0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.659 12.771 -0.311 1.00 0.00 H new ATOM 112 N GLU A 10 0.866 12.423 1.481 1.00 0.00 N ATOM 113 CA GLU A 10 -0.054 13.124 2.388 1.00 0.00 C ATOM 114 C GLU A 10 -0.655 12.178 3.435 1.00 0.00 C ATOM 115 O GLU A 10 -0.215 11.033 3.572 1.00 0.00 O ATOM 116 CB GLU A 10 -1.134 13.839 1.553 1.00 0.00 C ATOM 117 CG GLU A 10 -0.566 14.947 0.653 1.00 0.00 C ATOM 118 CD GLU A 10 -0.152 16.230 1.388 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.536 16.141 2.431 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.575 17.310 0.912 1.00 0.00 O ATOM 0 H GLU A 10 0.489 11.541 1.132 1.00 0.00 H new ATOM 0 HA GLU A 10 0.501 13.872 2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.650 13.106 0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.877 14.270 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.301 14.554 0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.312 15.202 -0.099 1.00 0.00 H new ATOM 127 N PHE A 11 -1.629 12.643 4.227 1.00 0.00 N ATOM 128 CA PHE A 11 -2.296 11.880 5.287 1.00 0.00 C ATOM 129 C PHE A 11 -3.786 11.491 5.035 1.00 0.00 C ATOM 130 O PHE A 11 -4.762 12.232 4.837 1.00 0.00 O ATOM 131 CB PHE A 11 -2.044 12.581 6.628 1.00 0.00 C ATOM 132 CG PHE A 11 -2.757 11.992 7.832 1.00 0.00 C ATOM 133 CD1 PHE A 11 -2.931 10.601 7.973 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.276 12.851 8.817 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.714 10.084 9.017 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.067 12.335 9.851 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.305 10.959 9.937 1.00 0.00 C ATOM 0 H PHE A 11 -1.986 13.595 4.144 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.839 10.890 5.301 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.972 12.571 6.825 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.340 13.625 6.531 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.459 9.928 7.273 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.064 13.909 8.776 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.860 9.018 9.110 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.495 13.002 10.585 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.946 10.571 10.715 1.00 0.00 H new ATOM 147 N ALA A 12 -3.993 10.165 5.083 1.00 0.00 N ATOM 148 CA ALA A 12 -5.293 9.489 5.051 1.00 0.00 C ATOM 149 C ALA A 12 -5.798 9.095 6.457 1.00 0.00 C ATOM 150 O ALA A 12 -5.272 8.170 7.076 1.00 0.00 O ATOM 151 CB ALA A 12 -5.159 8.259 4.144 1.00 0.00 C ATOM 0 H ALA A 12 -3.217 9.506 5.148 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.041 10.177 4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.113 7.734 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.873 8.576 3.141 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.396 7.592 4.545 1.00 0.00 H new ATOM 157 N CYS A 13 -6.828 9.783 6.956 1.00 0.00 N ATOM 158 CA CYS A 13 -7.504 9.510 8.213 1.00 0.00 C ATOM 159 C CYS A 13 -8.540 8.409 8.053 1.00 0.00 C ATOM 160 O CYS A 13 -9.519 8.559 7.311 1.00 0.00 O ATOM 161 CB CYS A 13 -8.236 10.770 8.617 1.00 0.00 C ATOM 162 SG CYS A 13 -9.327 10.661 10.028 1.00 0.00 S ATOM 0 H CYS A 13 -7.228 10.583 6.465 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.767 9.198 8.953 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.494 11.541 8.822 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.821 11.110 7.763 1.00 0.00 H new ATOM 167 N ALA A 14 -8.402 7.339 8.848 1.00 0.00 N ATOM 168 CA ALA A 14 -9.385 6.260 8.972 1.00 0.00 C ATOM 169 C ALA A 14 -10.831 6.712 9.289 1.00 0.00 C ATOM 170 O ALA A 14 -11.761 5.966 8.993 1.00 0.00 O ATOM 171 CB ALA A 14 -8.884 5.274 10.034 1.00 0.00 C ATOM 0 H ALA A 14 -7.581 7.199 9.437 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.462 5.794 7.990 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.602 4.461 10.143 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.920 4.868 9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.774 5.791 10.987 1.00 0.00 H new ATOM 177 N ASN A 15 -11.055 7.929 9.818 1.00 0.00 N ATOM 178 CA ASN A 15 -12.408 8.488 9.962 1.00 0.00 C ATOM 179 C ASN A 15 -13.031 8.877 8.603 1.00 0.00 C ATOM 180 O ASN A 15 -14.255 8.902 8.494 1.00 0.00 O ATOM 181 CB ASN A 15 -12.396 9.672 10.951 1.00 0.00 C ATOM 182 CG ASN A 15 -13.796 10.030 11.425 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.397 9.339 12.230 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.363 11.118 10.946 1.00 0.00 N ATOM 0 H ASN A 15 -10.313 8.544 10.153 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.048 7.707 10.373 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -11.775 9.420 11.811 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.942 10.540 10.473 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.301 11.380 11.249 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.864 11.699 10.272 1.00 0.00 H new ATOM 191 N SER A 16 -12.197 9.119 7.573 1.00 0.00 N ATOM 192 CA SER A 16 -12.438 9.258 6.113 1.00 0.00 C ATOM 193 C SER A 16 -11.879 10.587 5.575 1.00 0.00 C ATOM 194 O SER A 16 -12.619 11.366 4.965 1.00 0.00 O ATOM 195 CB SER A 16 -13.901 9.072 5.655 1.00 0.00 C ATOM 196 OG SER A 16 -14.446 7.867 6.133 1.00 0.00 O ATOM 0 H SER A 16 -11.203 9.238 7.767 1.00 0.00 H new ATOM 0 HA SER A 16 -11.893 8.419 5.679 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.502 9.909 6.009 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.946 9.085 4.566 1.00 0.00 H new ATOM 0 HG SER A 16 -14.775 7.997 7.047 1.00 0.00 H new ATOM 202 N ARG A 17 -10.597 10.899 5.851 1.00 0.00 N ATOM 203 CA ARG A 17 -10.072 12.260 5.571 1.00 0.00 C ATOM 204 C ARG A 17 -8.755 12.332 4.797 1.00 0.00 C ATOM 205 O ARG A 17 -7.752 11.698 5.085 1.00 0.00 O ATOM 206 CB ARG A 17 -10.015 13.175 6.818 1.00 0.00 C ATOM 207 CG ARG A 17 -11.114 13.051 7.894 1.00 0.00 C ATOM 208 CD ARG A 17 -12.536 13.470 7.495 1.00 0.00 C ATOM 209 NE ARG A 17 -12.580 14.779 6.820 1.00 0.00 N ATOM 210 CZ ARG A 17 -12.840 15.023 5.540 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.069 14.075 4.657 1.00 0.00 N ATOM 212 NH2 ARG A 17 -12.866 16.265 5.115 1.00 0.00 N ATOM 0 H ARG A 17 -9.920 10.252 6.255 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.831 12.647 4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.056 13.003 7.307 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.014 14.207 6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.148 12.013 8.224 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.814 13.650 8.754 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.961 12.713 6.836 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.163 13.505 8.386 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.388 15.593 7.404 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.052 13.096 4.944 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.264 14.319 3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.688 17.030 5.765 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.064 16.464 4.135 1.00 0.00 H new ATOM 226 N CYS A 18 -8.697 13.221 3.798 1.00 0.00 N ATOM 227 CA CYS A 18 -7.404 13.678 3.281 1.00 0.00 C ATOM 228 C CYS A 18 -7.015 15.013 3.919 1.00 0.00 C ATOM 229 O CYS A 18 -7.747 16.000 3.842 1.00 0.00 O ATOM 230 CB CYS A 18 -7.323 13.638 1.752 1.00 0.00 C ATOM 231 SG CYS A 18 -7.542 15.149 0.781 1.00 0.00 S ATOM 0 H CYS A 18 -9.512 13.630 3.341 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.638 12.965 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.347 13.227 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.071 12.924 1.409 1.00 0.00 H new ATOM 236 N ILE A 19 -5.858 15.001 4.578 1.00 0.00 N ATOM 237 CA ILE A 19 -5.136 16.165 5.097 1.00 0.00 C ATOM 238 C ILE A 19 -3.662 15.908 4.798 1.00 0.00 C ATOM 239 O ILE A 19 -3.393 14.760 4.458 1.00 0.00 O ATOM 240 CB ILE A 19 -5.356 16.337 6.621 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.314 14.999 7.400 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.622 17.158 6.906 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.619 14.215 7.570 1.00 0.00 C ATOM 0 H ILE A 19 -5.369 14.128 4.777 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.493 17.083 4.630 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.508 16.906 7.003 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.597 14.347 6.901 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.919 15.206 8.395 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.752 17.263 7.983 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.525 18.145 6.454 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.488 16.649 6.484 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.425 13.304 8.136 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.344 14.827 8.106 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.018 13.955 6.589 1.00 0.00 H new ATOM 255 N GLN A 20 -2.825 16.925 4.977 1.00 0.00 N ATOM 256 CA GLN A 20 -1.445 16.946 4.540 1.00 0.00 C ATOM 257 C GLN A 20 -0.464 16.544 5.644 1.00 0.00 C ATOM 258 O GLN A 20 -0.737 16.843 6.806 1.00 0.00 O ATOM 259 CB GLN A 20 -1.111 18.354 4.000 1.00 0.00 C ATOM 260 CG GLN A 20 -1.391 19.488 5.009 1.00 0.00 C ATOM 261 CD GLN A 20 -0.850 20.862 4.624 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.709 21.731 5.479 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.549 21.121 3.365 1.00 0.00 N ATOM 0 H GLN A 20 -3.105 17.785 5.448 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.332 16.203 3.751 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.059 18.384 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.691 18.533 3.095 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.469 19.568 5.148 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.965 19.206 5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.666 20.399 2.654 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.199 22.043 3.103 1.00 0.00 H new ATOM 272 N GLU A 21 0.661 15.970 5.212 1.00 0.00 N ATOM 273 CA GLU A 21 1.652 15.243 6.010 1.00 0.00 C ATOM 274 C GLU A 21 2.318 16.089 7.105 1.00 0.00 C ATOM 275 O GLU A 21 2.772 15.571 8.118 1.00 0.00 O ATOM 276 CB GLU A 21 2.666 14.635 5.019 1.00 0.00 C ATOM 277 CG GLU A 21 3.876 13.937 5.656 1.00 0.00 C ATOM 278 CD GLU A 21 4.418 12.799 4.774 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.734 11.744 4.708 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.518 12.967 4.206 1.00 0.00 O ATOM 0 H GLU A 21 0.922 16.003 4.227 1.00 0.00 H new ATOM 0 HA GLU A 21 1.154 14.458 6.579 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.144 13.915 4.388 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.029 15.428 4.365 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.666 14.668 5.830 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.592 13.537 6.629 1.00 0.00 H new ATOM 287 N ARG A 22 2.199 17.419 7.030 1.00 0.00 N ATOM 288 CA ARG A 22 2.408 18.323 8.175 1.00 0.00 C ATOM 289 C ARG A 22 1.709 17.843 9.473 1.00 0.00 C ATOM 290 O ARG A 22 2.176 18.199 10.550 1.00 0.00 O ATOM 291 CB ARG A 22 2.021 19.747 7.737 1.00 0.00 C ATOM 292 CG ARG A 22 1.686 20.713 8.885 1.00 0.00 C ATOM 293 CD ARG A 22 1.287 22.078 8.319 1.00 0.00 C ATOM 294 NE ARG A 22 0.315 22.747 9.203 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.896 23.201 8.898 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.402 23.163 7.683 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.651 23.706 9.846 1.00 0.00 N ATOM 0 H ARG A 22 1.953 17.906 6.168 1.00 0.00 H new ATOM 0 HA ARG A 22 3.461 18.320 8.455 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.842 20.168 7.156 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.160 19.685 7.072 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.873 20.308 9.487 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.547 20.821 9.544 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.173 22.703 8.206 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.856 21.953 7.326 1.00 0.00 H new ATOM 0 HE ARG A 22 0.609 22.878 10.171 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.857 22.769 6.916 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.339 23.527 7.509 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.306 23.747 10.805 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.582 24.057 9.623 1.00 0.00 H new ATOM 311 N TRP A 23 0.628 17.052 9.373 1.00 0.00 N ATOM 312 CA TRP A 23 -0.232 16.631 10.484 1.00 0.00 C ATOM 313 C TRP A 23 0.098 15.163 10.920 1.00 0.00 C ATOM 314 O TRP A 23 -0.365 14.569 11.904 1.00 0.00 O ATOM 315 CB TRP A 23 -1.701 16.871 10.037 1.00 0.00 C ATOM 316 CG TRP A 23 -2.167 18.219 9.480 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.487 19.053 8.655 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.488 18.855 9.593 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.243 20.151 8.308 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.500 20.075 8.850 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.703 18.511 10.213 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.626 20.906 8.749 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.845 19.332 10.136 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.809 20.532 9.407 1.00 0.00 C ATOM 0 H TRP A 23 0.319 16.674 8.477 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.057 17.215 11.388 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.925 16.122 9.278 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.332 16.651 10.898 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.478 18.878 8.312 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.911 20.919 7.725 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.762 17.586 10.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.584 21.819 8.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.753 19.037 10.640 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.684 21.162 9.353 1.00 0.00 H new ATOM 335 N LYS A 24 1.018 14.485 10.194 1.00 0.00 N ATOM 336 CA LYS A 24 1.577 13.192 10.608 1.00 0.00 C ATOM 337 C LYS A 24 2.639 13.429 11.682 1.00 0.00 C ATOM 338 O LYS A 24 3.674 14.020 11.382 1.00 0.00 O ATOM 339 CB LYS A 24 2.197 12.492 9.392 1.00 0.00 C ATOM 340 CG LYS A 24 1.135 12.135 8.345 1.00 0.00 C ATOM 341 CD LYS A 24 1.762 11.596 7.049 1.00 0.00 C ATOM 342 CE LYS A 24 1.280 10.235 6.552 1.00 0.00 C ATOM 343 NZ LYS A 24 1.759 10.027 5.165 1.00 0.00 N ATOM 0 H LYS A 24 1.388 14.825 9.307 1.00 0.00 H new ATOM 0 HA LYS A 24 0.790 12.557 11.016 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.949 13.140 8.942 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.710 11.586 9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.456 11.388 8.757 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.538 13.018 8.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.584 12.326 6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.841 11.540 7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.654 9.444 7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.192 10.187 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.202 9.089 5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.955 10.086 4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.457 10.760 4.925 1.00 0.00 H new ATOM 357 N CYS A 25 2.390 12.960 12.908 1.00 0.00 N ATOM 358 CA CYS A 25 3.173 13.320 14.100 1.00 0.00 C ATOM 359 C CYS A 25 3.576 14.792 14.206 1.00 0.00 C ATOM 360 O CYS A 25 4.731 15.134 14.465 1.00 0.00 O ATOM 361 CB CYS A 25 4.343 12.378 14.376 1.00 0.00 C ATOM 362 SG CYS A 25 5.494 12.016 13.030 1.00 0.00 S ATOM 0 H CYS A 25 1.629 12.310 13.106 1.00 0.00 H new ATOM 0 HA CYS A 25 2.456 13.175 14.908 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.919 12.797 15.201 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.931 11.431 14.724 1.00 0.00 H new ATOM 367 N ASP A 26 2.577 15.662 14.154 1.00 0.00 N ATOM 368 CA ASP A 26 2.594 16.902 14.918 1.00 0.00 C ATOM 369 C ASP A 26 2.135 16.681 16.374 1.00 0.00 C ATOM 370 O ASP A 26 2.607 17.394 17.263 1.00 0.00 O ATOM 371 CB ASP A 26 1.662 17.928 14.257 1.00 0.00 C ATOM 372 CG ASP A 26 0.241 17.399 14.224 1.00 0.00 C ATOM 373 OD1 ASP A 26 0.083 16.326 13.610 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.593 18.008 14.924 1.00 0.00 O ATOM 0 H ASP A 26 1.739 15.531 13.587 1.00 0.00 H new ATOM 0 HA ASP A 26 3.621 17.268 14.930 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.695 18.868 14.808 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.003 18.140 13.244 1.00 0.00 H new ATOM 379 N GLY A 27 1.259 15.699 16.638 1.00 0.00 N ATOM 380 CA GLY A 27 0.668 15.450 17.951 1.00 0.00 C ATOM 381 C GLY A 27 -0.807 15.847 18.096 1.00 0.00 C ATOM 382 O GLY A 27 -1.403 15.457 19.100 1.00 0.00 O ATOM 0 H GLY A 27 0.938 15.044 15.925 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.765 14.388 18.179 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.247 15.991 18.700 1.00 0.00 H new ATOM 386 N ASP A 28 -1.417 16.590 17.157 1.00 0.00 N ATOM 387 CA ASP A 28 -2.858 16.855 17.178 1.00 0.00 C ATOM 388 C ASP A 28 -3.655 15.681 16.595 1.00 0.00 C ATOM 389 O ASP A 28 -3.334 15.023 15.602 1.00 0.00 O ATOM 390 CB ASP A 28 -3.213 18.194 16.508 1.00 0.00 C ATOM 391 CG ASP A 28 -4.600 18.726 16.902 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.244 18.105 17.781 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.998 19.770 16.339 1.00 0.00 O ATOM 0 H ASP A 28 -0.927 17.018 16.371 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.152 16.951 18.223 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.459 18.935 16.773 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.173 18.072 15.426 1.00 0.00 H new ATOM 398 N ASN A 29 -4.815 15.431 17.225 1.00 0.00 N ATOM 399 CA ASN A 29 -5.737 14.286 17.107 1.00 0.00 C ATOM 400 C ASN A 29 -6.108 13.779 15.702 1.00 0.00 C ATOM 401 O ASN A 29 -6.976 12.915 15.581 1.00 0.00 O ATOM 402 CB ASN A 29 -7.077 14.682 17.764 1.00 0.00 C ATOM 403 CG ASN A 29 -6.992 15.017 19.247 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.328 16.101 19.693 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.581 14.072 20.064 1.00 0.00 N ATOM 0 H ASN A 29 -5.170 16.102 17.906 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.180 13.475 17.576 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.483 15.544 17.235 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.785 13.864 17.632 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.544 14.247 21.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.299 13.164 19.693 1.00 0.00 H new ATOM 412 N ASP A 30 -5.641 14.406 14.636 1.00 0.00 N ATOM 413 CA ASP A 30 -6.320 15.490 13.939 1.00 0.00 C ATOM 414 C ASP A 30 -7.474 14.928 13.098 1.00 0.00 C ATOM 415 O ASP A 30 -8.489 15.574 12.841 1.00 0.00 O ATOM 416 CB ASP A 30 -5.244 16.223 13.118 1.00 0.00 C ATOM 417 CG ASP A 30 -4.659 15.368 11.982 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.408 15.241 10.982 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.503 14.884 12.044 1.00 0.00 O ATOM 0 H ASP A 30 -4.744 14.166 14.214 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.785 16.204 14.618 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.675 17.131 12.695 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.438 16.532 13.783 1.00 0.00 H new ATOM 424 N CYS A 31 -7.328 13.636 12.823 1.00 0.00 N ATOM 425 CA CYS A 31 -8.271 12.670 12.339 1.00 0.00 C ATOM 426 C CYS A 31 -9.496 12.408 13.239 1.00 0.00 C ATOM 427 O CYS A 31 -10.463 11.796 12.789 1.00 0.00 O ATOM 428 CB CYS A 31 -7.400 11.425 12.113 1.00 0.00 C ATOM 429 SG CYS A 31 -8.198 9.932 11.516 1.00 0.00 S ATOM 0 H CYS A 31 -6.417 13.198 12.958 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.772 13.027 11.439 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.616 11.691 11.404 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.909 11.186 13.056 1.00 0.00 H new ATOM 434 N LEU A 32 -9.480 12.856 14.499 1.00 0.00 N ATOM 435 CA LEU A 32 -10.473 12.639 15.566 1.00 0.00 C ATOM 436 C LEU A 32 -10.514 11.184 16.072 1.00 0.00 C ATOM 437 O LEU A 32 -10.677 10.949 17.267 1.00 0.00 O ATOM 438 CB LEU A 32 -11.838 13.257 15.163 1.00 0.00 C ATOM 439 CG LEU A 32 -12.993 12.291 14.804 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.785 11.836 16.035 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.984 12.988 13.866 1.00 0.00 C ATOM 0 H LEU A 32 -8.705 13.431 14.831 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.157 13.181 16.457 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.174 13.889 15.985 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.670 13.910 14.306 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.530 11.423 14.335 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.582 11.160 15.725 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.119 11.319 16.725 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.218 12.705 16.531 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.794 12.302 13.618 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.393 13.870 14.359 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.471 13.289 12.953 1.00 0.00 H new ATOM 453 N ASP A 33 -10.280 10.222 15.175 1.00 0.00 N ATOM 454 CA ASP A 33 -9.960 8.824 15.458 1.00 0.00 C ATOM 455 C ASP A 33 -8.563 8.719 16.094 1.00 0.00 C ATOM 456 O ASP A 33 -8.336 7.872 16.955 1.00 0.00 O ATOM 457 CB ASP A 33 -10.101 8.042 14.133 1.00 0.00 C ATOM 458 CG ASP A 33 -9.080 6.923 13.910 1.00 0.00 C ATOM 459 OD1 ASP A 33 -7.993 7.242 13.369 1.00 0.00 O ATOM 460 OD2 ASP A 33 -9.420 5.760 14.212 1.00 0.00 O ATOM 0 H ASP A 33 -10.311 10.412 14.173 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.643 8.388 16.187 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.101 7.610 14.092 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.025 8.748 13.306 1.00 0.00 H new ATOM 465 N ASN A 34 -7.682 9.673 15.766 1.00 0.00 N ATOM 466 CA ASN A 34 -6.249 9.712 16.035 1.00 0.00 C ATOM 467 C ASN A 34 -5.547 8.586 15.263 1.00 0.00 C ATOM 468 O ASN A 34 -5.273 7.521 15.815 1.00 0.00 O ATOM 469 CB ASN A 34 -5.895 9.696 17.545 1.00 0.00 C ATOM 470 CG ASN A 34 -6.782 10.538 18.444 1.00 0.00 C ATOM 471 OD1 ASN A 34 -6.417 11.618 18.885 1.00 0.00 O ATOM 472 ND2 ASN A 34 -7.952 10.035 18.780 1.00 0.00 N ATOM 0 H ASN A 34 -7.986 10.506 15.262 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.879 10.673 15.678 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.931 8.665 17.896 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.866 10.037 17.661 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.564 10.548 19.415 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.246 9.133 18.406 1.00 0.00 H new ATOM 479 N SER A 35 -5.271 8.815 13.976 1.00 0.00 N ATOM 480 CA SER A 35 -4.633 7.818 13.122 1.00 0.00 C ATOM 481 C SER A 35 -3.148 8.122 13.041 1.00 0.00 C ATOM 482 O SER A 35 -2.341 7.374 13.561 1.00 0.00 O ATOM 483 CB SER A 35 -5.286 7.786 11.734 1.00 0.00 C ATOM 484 OG SER A 35 -6.391 6.909 11.649 1.00 0.00 O ATOM 0 H SER A 35 -5.483 9.693 13.502 1.00 0.00 H new ATOM 0 HA SER A 35 -4.766 6.825 13.551 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.611 8.793 11.471 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.540 7.489 10.997 1.00 0.00 H new ATOM 0 HG SER A 35 -7.148 7.287 12.143 1.00 0.00 H new ATOM 490 N ASP A 36 -2.817 9.300 12.528 1.00 0.00 N ATOM 491 CA ASP A 36 -1.588 10.042 12.728 1.00 0.00 C ATOM 492 C ASP A 36 -0.949 9.742 14.088 1.00 0.00 C ATOM 493 O ASP A 36 0.101 9.107 14.311 1.00 0.00 O ATOM 494 CB ASP A 36 -1.923 11.556 12.515 1.00 0.00 C ATOM 495 CG ASP A 36 -3.300 12.095 13.053 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.307 11.332 13.050 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.413 13.255 13.494 1.00 0.00 O ATOM 0 H ASP A 36 -3.458 9.799 11.911 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.830 9.737 12.007 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.131 12.141 12.982 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.881 11.759 11.445 1.00 0.00 H new ATOM 502 N GLU A 37 -1.685 10.172 15.104 1.00 0.00 N ATOM 503 CA GLU A 37 -1.211 10.161 16.467 1.00 0.00 C ATOM 504 C GLU A 37 -1.476 8.834 17.180 1.00 0.00 C ATOM 505 O GLU A 37 -1.343 8.761 18.399 1.00 0.00 O ATOM 506 CB GLU A 37 -1.655 11.427 17.201 1.00 0.00 C ATOM 507 CG GLU A 37 -1.562 12.670 16.306 1.00 0.00 C ATOM 508 CD GLU A 37 -0.150 13.039 15.803 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.838 12.507 16.379 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.017 13.896 14.891 1.00 0.00 O ATOM 0 H GLU A 37 -2.631 10.538 14.998 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.122 10.205 16.465 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.681 11.305 17.547 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.035 11.570 18.086 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.206 12.518 15.440 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.963 13.521 16.857 1.00 0.00 H new ATOM 517 N ALA A 38 -1.751 7.753 16.434 1.00 0.00 N ATOM 518 CA ALA A 38 -1.516 6.396 16.896 1.00 0.00 C ATOM 519 C ALA A 38 -0.330 5.819 16.099 1.00 0.00 C ATOM 520 O ALA A 38 -0.401 5.959 14.878 1.00 0.00 O ATOM 521 CB ALA A 38 -2.789 5.606 16.586 1.00 0.00 C ATOM 0 H ALA A 38 -2.143 7.806 15.494 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.286 6.352 17.961 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.666 4.574 16.915 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.633 6.055 17.110 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.977 5.625 15.512 1.00 0.00 H new ATOM 527 N PRO A 39 0.648 5.133 16.728 1.00 0.00 N ATOM 528 CA PRO A 39 1.890 4.644 16.109 1.00 0.00 C ATOM 529 C PRO A 39 1.692 3.503 15.088 1.00 0.00 C ATOM 530 O PRO A 39 2.617 2.753 14.791 1.00 0.00 O ATOM 531 CB PRO A 39 2.790 4.250 17.290 1.00 0.00 C ATOM 532 CG PRO A 39 1.792 3.824 18.361 1.00 0.00 C ATOM 533 CD PRO A 39 0.649 4.813 18.150 1.00 0.00 C ATOM 0 HA PRO A 39 2.342 5.420 15.491 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.468 3.439 17.026 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.406 5.085 17.623 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.467 2.792 18.227 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.214 3.898 19.363 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.304 4.378 18.452 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.794 5.710 18.751 1.00 0.00 H new ATOM 541 N ALA A 40 0.487 3.395 14.520 1.00 0.00 N ATOM 542 CA ALA A 40 0.255 2.809 13.205 1.00 0.00 C ATOM 543 C ALA A 40 0.726 3.775 12.103 1.00 0.00 C ATOM 544 O ALA A 40 1.005 3.343 10.986 1.00 0.00 O ATOM 545 CB ALA A 40 -1.244 2.517 13.065 1.00 0.00 C ATOM 0 H ALA A 40 -0.367 3.720 14.973 1.00 0.00 H new ATOM 0 HA ALA A 40 0.820 1.883 13.101 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.439 2.078 12.087 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.553 1.820 13.844 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.806 3.445 13.164 1.00 0.00 H new ATOM 551 N LEU A 41 0.851 5.070 12.440 1.00 0.00 N ATOM 552 CA LEU A 41 1.313 6.132 11.564 1.00 0.00 C ATOM 553 C LEU A 41 2.551 6.765 12.171 1.00 0.00 C ATOM 554 O LEU A 41 3.645 6.382 11.756 1.00 0.00 O ATOM 555 CB LEU A 41 0.184 7.131 11.278 1.00 0.00 C ATOM 556 CG LEU A 41 0.501 7.990 10.040 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.767 8.508 9.364 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.438 9.162 10.311 1.00 0.00 C ATOM 0 H LEU A 41 0.620 5.408 13.374 1.00 0.00 H new ATOM 0 HA LEU A 41 1.596 5.731 10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.750 6.592 11.121 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.038 7.776 12.144 1.00 0.00 H new ATOM 0 HG LEU A 41 1.024 7.307 9.371 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.497 9.109 8.496 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.380 7.665 9.045 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.330 9.120 10.068 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.608 9.713 9.386 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.988 9.824 11.051 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.389 8.788 10.690 1.00 0.00 H new ATOM 570 N CYS A 42 2.421 7.707 13.125 1.00 0.00 N ATOM 571 CA CYS A 42 3.649 8.248 13.734 1.00 0.00 C ATOM 572 C CYS A 42 3.593 8.604 15.233 1.00 0.00 C ATOM 573 O CYS A 42 4.505 8.186 15.941 1.00 0.00 O ATOM 574 CB CYS A 42 4.145 9.419 12.887 1.00 0.00 C ATOM 575 SG CYS A 42 5.773 10.047 13.361 1.00 0.00 S ATOM 0 H CYS A 42 1.541 8.088 13.472 1.00 0.00 H new ATOM 0 HA CYS A 42 4.362 7.424 13.728 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.179 9.108 11.843 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.422 10.232 12.954 1.00 0.00 H new ATOM 580 N HIS A 43 2.576 9.330 15.728 1.00 0.00 N ATOM 581 CA HIS A 43 2.427 9.741 17.141 1.00 0.00 C ATOM 582 C HIS A 43 3.601 10.548 17.727 1.00 0.00 C ATOM 583 O HIS A 43 4.579 9.986 18.227 1.00 0.00 O ATOM 584 CB HIS A 43 2.057 8.487 17.960 1.00 0.00 C ATOM 585 CG HIS A 43 1.809 8.666 19.438 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.248 7.797 20.413 1.00 0.00 N ATOM 587 CD2 HIS A 43 1.017 9.604 20.045 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.720 8.196 21.582 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.977 9.300 21.412 1.00 0.00 N ATOM 0 H HIS A 43 1.810 9.659 15.141 1.00 0.00 H new ATOM 0 HA HIS A 43 1.622 10.474 17.198 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.161 8.050 17.519 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.859 7.758 17.840 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.515 10.427 19.559 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.873 7.697 22.528 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.480 9.817 22.137 1.00 0.00 H new