USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 9 ASN : amide:sc= -0.039 K(o=-0.039,f=-1.2!) USER MOD Single : A 14 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.3!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0578 X(o=-0.058,f=-0.47) USER MOD Single : A 23 LYS NZ :NH3+ -149:sc= 0 (180deg=-1.03) USER MOD Single : A 26 THR OG1 : rot 42:sc= 0.97 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.014 -3.184 -8.941 1.00 0.00 N ATOM 74 CA CYS A 6 19.576 -2.704 -7.646 1.00 0.00 C ATOM 75 C CYS A 6 20.938 -2.044 -7.876 1.00 0.00 C ATOM 76 O CYS A 6 21.388 -1.232 -7.093 1.00 0.00 O ATOM 77 CB CYS A 6 19.728 -3.962 -6.786 1.00 0.00 C ATOM 78 SG CYS A 6 20.136 -3.483 -5.089 1.00 0.00 S ATOM 0 HA CYS A 6 18.937 -1.961 -7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 6 18.804 -4.540 -6.800 1.00 0.00 H new ATOM 0 HB3 CYS A 6 20.511 -4.602 -7.193 1.00 0.00 H new ATOM 83 N ILE A 7 21.594 -2.386 -8.951 1.00 0.00 N ATOM 84 CA ILE A 7 22.927 -1.780 -9.240 1.00 0.00 C ATOM 85 C ILE A 7 22.760 -0.300 -9.596 1.00 0.00 C ATOM 86 O ILE A 7 23.575 0.529 -9.244 1.00 0.00 O ATOM 87 CB ILE A 7 23.468 -2.589 -10.432 1.00 0.00 C ATOM 88 CG1 ILE A 7 24.332 -3.732 -9.909 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.324 -1.701 -11.341 1.00 0.00 C ATOM 90 CD1 ILE A 7 25.475 -3.148 -9.082 1.00 0.00 C ATOM 0 H ILE A 7 21.265 -3.059 -9.643 1.00 0.00 H new ATOM 0 HA ILE A 7 23.607 -1.816 -8.389 1.00 0.00 H new ATOM 0 HB ILE A 7 22.625 -2.977 -11.003 1.00 0.00 H new ATOM 0 HG12 ILE A 7 23.733 -4.409 -9.300 1.00 0.00 H new ATOM 0 HG13 ILE A 7 24.728 -4.316 -10.740 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.698 -2.290 -12.178 1.00 0.00 H new ATOM 0 HG22 ILE A 7 23.719 -0.877 -11.719 1.00 0.00 H new ATOM 0 HG23 ILE A 7 25.165 -1.303 -10.773 1.00 0.00 H new ATOM 0 HD11 ILE A 7 26.100 -3.957 -8.703 1.00 0.00 H new ATOM 0 HD12 ILE A 7 26.076 -2.488 -9.707 1.00 0.00 H new ATOM 0 HD13 ILE A 7 25.066 -2.582 -8.245 1.00 0.00 H new ATOM 102 N ARG A 8 21.716 0.035 -10.294 1.00 0.00 N ATOM 103 CA ARG A 8 21.509 1.457 -10.675 1.00 0.00 C ATOM 104 C ARG A 8 21.475 2.347 -9.430 1.00 0.00 C ATOM 105 O ARG A 8 21.898 3.486 -9.461 1.00 0.00 O ATOM 106 CB ARG A 8 20.160 1.481 -11.394 1.00 0.00 C ATOM 107 CG ARG A 8 19.943 2.857 -12.026 1.00 0.00 C ATOM 108 CD ARG A 8 18.571 2.891 -12.703 1.00 0.00 C ATOM 109 NE ARG A 8 17.666 3.514 -11.697 1.00 0.00 N ATOM 110 CZ ARG A 8 16.381 3.567 -11.921 1.00 0.00 C ATOM 111 NH1 ARG A 8 15.862 2.905 -12.917 1.00 0.00 N ATOM 112 NH2 ARG A 8 15.614 4.284 -11.145 1.00 0.00 N ATOM 0 H ARG A 8 20.997 -0.612 -10.617 1.00 0.00 H new ATOM 0 HA ARG A 8 22.314 1.835 -11.305 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.131 0.708 -12.162 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.357 1.261 -10.690 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.005 3.634 -11.264 1.00 0.00 H new ATOM 0 HG3 ARG A 8 20.727 3.063 -12.755 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.599 3.473 -13.624 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.236 1.888 -12.969 1.00 0.00 H new ATOM 0 HE ARG A 8 18.050 3.899 -10.834 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.460 2.344 -13.523 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.858 2.948 -13.090 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.019 4.802 -10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.610 4.326 -11.319 1.00 0.00 H new ATOM 126 N ASN A 9 20.981 1.840 -8.336 1.00 0.00 N ATOM 127 CA ASN A 9 20.931 2.665 -7.095 1.00 0.00 C ATOM 128 C ASN A 9 22.345 3.093 -6.702 1.00 0.00 C ATOM 129 O ASN A 9 22.551 4.145 -6.129 1.00 0.00 O ATOM 130 CB ASN A 9 20.320 1.753 -6.031 1.00 0.00 C ATOM 131 CG ASN A 9 18.806 1.678 -6.242 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.179 2.664 -6.571 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.188 0.543 -6.066 1.00 0.00 N ATOM 0 H ASN A 9 20.611 0.894 -8.246 1.00 0.00 H new ATOM 0 HA ASN A 9 20.346 3.576 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 9 20.758 0.757 -6.094 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.542 2.136 -5.035 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.179 0.485 -6.205 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.714 -0.286 -5.790 1.00 0.00 H new ATOM 140 N GLY A 10 23.324 2.291 -7.019 1.00 0.00 N ATOM 141 CA GLY A 10 24.729 2.653 -6.677 1.00 0.00 C ATOM 142 C GLY A 10 25.366 1.543 -5.842 1.00 0.00 C ATOM 143 O GLY A 10 26.408 1.725 -5.245 1.00 0.00 O ATOM 0 H GLY A 10 23.212 1.399 -7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.305 2.810 -7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.747 3.592 -6.123 1.00 0.00 H new ATOM 147 N GLY A 11 24.756 0.392 -5.796 1.00 0.00 N ATOM 148 CA GLY A 11 25.339 -0.723 -5.002 1.00 0.00 C ATOM 149 C GLY A 11 26.036 -1.703 -5.947 1.00 0.00 C ATOM 150 O GLY A 11 25.980 -1.558 -7.151 1.00 0.00 O ATOM 0 H GLY A 11 23.881 0.176 -6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.050 -0.333 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.556 -1.234 -4.441 1.00 0.00 H new ATOM 154 N ILE A 12 26.687 -2.702 -5.414 1.00 0.00 N ATOM 155 CA ILE A 12 27.381 -3.692 -6.290 1.00 0.00 C ATOM 156 C ILE A 12 26.795 -5.089 -6.069 1.00 0.00 C ATOM 157 O ILE A 12 26.033 -5.313 -5.149 1.00 0.00 O ATOM 158 CB ILE A 12 28.848 -3.654 -5.863 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.338 -2.205 -5.831 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.687 -4.451 -6.865 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.633 -2.120 -5.017 1.00 0.00 C ATOM 0 H ILE A 12 26.769 -2.876 -4.412 1.00 0.00 H new ATOM 0 HA ILE A 12 27.263 -3.457 -7.348 1.00 0.00 H new ATOM 0 HB ILE A 12 28.948 -4.091 -4.869 1.00 0.00 H new ATOM 0 HG12 ILE A 12 29.510 -1.846 -6.846 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.576 -1.562 -5.390 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.734 -4.426 -6.564 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.341 -5.484 -6.889 1.00 0.00 H new ATOM 0 HG23 ILE A 12 29.584 -4.011 -7.857 1.00 0.00 H new ATOM 0 HD11 ILE A 12 30.982 -1.087 -4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.446 -2.462 -3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.394 -2.750 -5.477 1.00 0.00 H new ATOM 173 N CYS A 13 27.143 -6.032 -6.903 1.00 0.00 N ATOM 174 CA CYS A 13 26.597 -7.411 -6.729 1.00 0.00 C ATOM 175 C CYS A 13 27.717 -8.372 -6.321 1.00 0.00 C ATOM 176 O CYS A 13 28.873 -8.168 -6.633 1.00 0.00 O ATOM 177 CB CYS A 13 26.014 -7.826 -8.090 1.00 0.00 C ATOM 178 SG CYS A 13 25.358 -6.386 -8.980 1.00 0.00 S ATOM 0 H CYS A 13 27.777 -5.910 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 13 25.836 -7.438 -5.949 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.786 -8.308 -8.689 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.221 -8.559 -7.942 1.00 0.00 H new ATOM 183 N GLN A 14 27.377 -9.425 -5.630 1.00 0.00 N ATOM 184 CA GLN A 14 28.411 -10.412 -5.199 1.00 0.00 C ATOM 185 C GLN A 14 27.779 -11.798 -5.056 1.00 0.00 C ATOM 186 O GLN A 14 26.594 -11.927 -4.824 1.00 0.00 O ATOM 187 CB GLN A 14 28.902 -9.909 -3.842 1.00 0.00 C ATOM 188 CG GLN A 14 30.057 -10.790 -3.360 1.00 0.00 C ATOM 189 CD GLN A 14 31.306 -10.498 -4.193 1.00 0.00 C ATOM 190 OE1 GLN A 14 31.221 -9.913 -5.254 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.473 -10.884 -3.753 1.00 0.00 N ATOM 0 H GLN A 14 26.423 -9.647 -5.343 1.00 0.00 H new ATOM 0 HA GLN A 14 29.225 -10.500 -5.918 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.230 -8.873 -3.923 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.088 -9.930 -3.118 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.258 -10.599 -2.306 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.787 -11.842 -3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.545 -11.375 -2.862 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.313 -10.694 -4.300 1.00 0.00 H new ATOM 200 N TYR A 15 28.556 -12.837 -5.193 1.00 0.00 N ATOM 201 CA TYR A 15 27.989 -14.211 -5.067 1.00 0.00 C ATOM 202 C TYR A 15 27.294 -14.375 -3.715 1.00 0.00 C ATOM 203 O TYR A 15 26.269 -15.019 -3.605 1.00 0.00 O ATOM 204 CB TYR A 15 29.193 -15.147 -5.172 1.00 0.00 C ATOM 205 CG TYR A 15 28.719 -16.581 -5.191 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.960 -17.054 -6.268 1.00 0.00 C ATOM 207 CD2 TYR A 15 29.044 -17.438 -4.131 1.00 0.00 C ATOM 208 CE1 TYR A 15 27.523 -18.385 -6.285 1.00 0.00 C ATOM 209 CE2 TYR A 15 28.608 -18.768 -4.149 1.00 0.00 C ATOM 210 CZ TYR A 15 27.849 -19.241 -5.226 1.00 0.00 C ATOM 211 OH TYR A 15 27.420 -20.554 -5.243 1.00 0.00 O ATOM 0 H TYR A 15 29.557 -12.795 -5.386 1.00 0.00 H new ATOM 0 HA TYR A 15 27.242 -14.422 -5.832 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.759 -14.928 -6.078 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.866 -14.987 -4.329 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.711 -16.393 -7.085 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.630 -17.073 -3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 15 26.935 -18.750 -7.114 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.857 -19.429 -3.332 1.00 0.00 H new ATOM 0 HH TYR A 15 27.733 -21.011 -4.434 1.00 0.00 H new ATOM 221 N ARG A 16 27.844 -13.798 -2.684 1.00 0.00 N ATOM 222 CA ARG A 16 27.217 -13.920 -1.335 1.00 0.00 C ATOM 223 C ARG A 16 27.437 -12.636 -0.531 1.00 0.00 C ATOM 224 O ARG A 16 28.347 -11.877 -0.794 1.00 0.00 O ATOM 225 CB ARG A 16 27.932 -15.096 -0.668 1.00 0.00 C ATOM 226 CG ARG A 16 27.614 -16.389 -1.423 1.00 0.00 C ATOM 227 CD ARG A 16 26.126 -16.718 -1.277 1.00 0.00 C ATOM 228 NE ARG A 16 25.927 -17.964 -2.071 1.00 0.00 N ATOM 229 CZ ARG A 16 24.806 -18.625 -1.976 1.00 0.00 C ATOM 230 NH1 ARG A 16 23.920 -18.550 -2.931 1.00 0.00 N ATOM 231 NH2 ARG A 16 24.569 -19.361 -0.923 1.00 0.00 N ATOM 0 H ARG A 16 28.701 -13.246 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 16 26.140 -14.078 -1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.008 -14.923 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.616 -15.184 0.372 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.870 -16.279 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 16 28.218 -17.208 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.856 -16.869 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.503 -15.906 -1.653 1.00 0.00 H new ATOM 0 HE ARG A 16 26.667 -18.300 -2.688 1.00 0.00 H new ATOM 0 HH11 ARG A 16 24.103 -17.974 -3.753 1.00 0.00 H new ATOM 0 HH12 ARG A 16 23.044 -19.067 -2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 16 25.260 -19.419 -0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 16 23.693 -19.878 -0.849 1.00 0.00 H new ATOM 245 N CYS A 17 26.610 -12.388 0.448 1.00 0.00 N ATOM 246 CA CYS A 17 26.776 -11.152 1.268 1.00 0.00 C ATOM 247 C CYS A 17 26.943 -11.513 2.747 1.00 0.00 C ATOM 248 O CYS A 17 26.498 -12.552 3.198 1.00 0.00 O ATOM 249 CB CYS A 17 25.487 -10.357 1.052 1.00 0.00 C ATOM 250 SG CYS A 17 25.866 -8.587 1.039 1.00 0.00 S ATOM 0 H CYS A 17 25.828 -12.986 0.716 1.00 0.00 H new ATOM 0 HA CYS A 17 27.660 -10.583 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.021 -10.647 0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.772 -10.581 1.843 1.00 0.00 H new ATOM 255 N ILE A 18 27.582 -10.665 3.506 1.00 0.00 N ATOM 256 CA ILE A 18 27.778 -10.958 4.956 1.00 0.00 C ATOM 257 C ILE A 18 26.867 -10.066 5.804 1.00 0.00 C ATOM 258 O ILE A 18 26.369 -9.057 5.347 1.00 0.00 O ATOM 259 CB ILE A 18 29.251 -10.649 5.230 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.507 -9.152 5.051 1.00 0.00 C ATOM 261 CG2 ILE A 18 30.128 -11.432 4.250 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.007 -8.875 5.185 1.00 0.00 C ATOM 0 H ILE A 18 27.977 -9.781 3.185 1.00 0.00 H new ATOM 0 HA ILE A 18 27.529 -11.989 5.207 1.00 0.00 H new ATOM 0 HB ILE A 18 29.494 -10.939 6.252 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.151 -8.825 4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 18 28.953 -8.585 5.799 1.00 0.00 H new ATOM 0 HG21 ILE A 18 31.178 -11.212 4.445 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.951 -12.500 4.377 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.880 -11.142 3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.193 -7.809 5.058 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.348 -9.188 6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.549 -9.431 4.421 1.00 0.00 H new ATOM 274 N GLY A 19 26.641 -10.434 7.036 1.00 0.00 N ATOM 275 CA GLY A 19 25.757 -9.613 7.911 1.00 0.00 C ATOM 276 C GLY A 19 26.279 -8.177 7.969 1.00 0.00 C ATOM 277 O GLY A 19 25.525 -7.239 8.144 1.00 0.00 O ATOM 0 H GLY A 19 27.031 -11.268 7.474 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.737 -9.624 7.527 1.00 0.00 H new ATOM 0 HA3 GLY A 19 25.724 -10.039 8.914 1.00 0.00 H new ATOM 281 N LEU A 20 27.563 -7.994 7.827 1.00 0.00 N ATOM 282 CA LEU A 20 28.130 -6.615 7.879 1.00 0.00 C ATOM 283 C LEU A 20 27.619 -5.782 6.699 1.00 0.00 C ATOM 284 O LEU A 20 27.401 -4.593 6.817 1.00 0.00 O ATOM 285 CB LEU A 20 29.646 -6.806 7.791 1.00 0.00 C ATOM 286 CG LEU A 20 30.195 -7.167 9.173 1.00 0.00 C ATOM 287 CD1 LEU A 20 29.483 -8.418 9.694 1.00 0.00 C ATOM 288 CD2 LEU A 20 31.698 -7.441 9.072 1.00 0.00 C ATOM 0 H LEU A 20 28.244 -8.738 7.677 1.00 0.00 H new ATOM 0 HA LEU A 20 27.839 -6.084 8.785 1.00 0.00 H new ATOM 0 HB2 LEU A 20 29.883 -7.594 7.076 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.118 -5.893 7.427 1.00 0.00 H new ATOM 0 HG LEU A 20 30.023 -6.338 9.859 1.00 0.00 H new ATOM 0 HD11 LEU A 20 29.874 -8.676 10.678 1.00 0.00 H new ATOM 0 HD12 LEU A 20 28.413 -8.224 9.768 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.655 -9.247 9.007 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.088 -7.698 10.057 1.00 0.00 H new ATOM 0 HD22 LEU A 20 31.871 -8.270 8.385 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.206 -6.551 8.702 1.00 0.00 H new ATOM 300 N ARG A 21 27.426 -6.396 5.562 1.00 0.00 N ATOM 301 CA ARG A 21 26.932 -5.633 4.378 1.00 0.00 C ATOM 302 C ARG A 21 25.404 -5.721 4.288 1.00 0.00 C ATOM 303 O ARG A 21 24.821 -6.769 4.481 1.00 0.00 O ATOM 304 CB ARG A 21 27.581 -6.313 3.171 1.00 0.00 C ATOM 305 CG ARG A 21 29.099 -6.133 3.241 1.00 0.00 C ATOM 306 CD ARG A 21 29.753 -6.848 2.055 1.00 0.00 C ATOM 307 NE ARG A 21 31.208 -6.553 2.182 1.00 0.00 N ATOM 308 CZ ARG A 21 32.008 -6.755 1.170 1.00 0.00 C ATOM 309 NH1 ARG A 21 31.598 -7.448 0.143 1.00 0.00 N ATOM 310 NH2 ARG A 21 33.217 -6.264 1.185 1.00 0.00 N ATOM 0 H ARG A 21 27.588 -7.390 5.402 1.00 0.00 H new ATOM 0 HA ARG A 21 27.184 -4.574 4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.330 -7.374 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.195 -5.883 2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.351 -5.073 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.481 -6.537 4.179 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.563 -7.921 2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.357 -6.483 1.107 1.00 0.00 H new ATOM 0 HE ARG A 21 31.580 -6.193 3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 21 30.653 -7.832 0.131 1.00 0.00 H new ATOM 0 HH12 ARG A 21 32.223 -7.606 -0.648 1.00 0.00 H new ATOM 0 HH21 ARG A 21 33.537 -5.722 1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 21 33.842 -6.422 0.394 1.00 0.00 H new ATOM 324 N HIS A 22 24.751 -4.627 3.995 1.00 0.00 N ATOM 325 CA HIS A 22 23.262 -4.649 3.893 1.00 0.00 C ATOM 326 C HIS A 22 22.833 -5.123 2.500 1.00 0.00 C ATOM 327 O HIS A 22 23.365 -4.693 1.497 1.00 0.00 O ATOM 328 CB HIS A 22 22.830 -3.200 4.122 1.00 0.00 C ATOM 329 CG HIS A 22 23.217 -2.774 5.512 1.00 0.00 C ATOM 330 ND1 HIS A 22 24.464 -2.241 5.802 1.00 0.00 N ATOM 331 CD2 HIS A 22 22.533 -2.794 6.702 1.00 0.00 C ATOM 332 CE1 HIS A 22 24.492 -1.966 7.119 1.00 0.00 C ATOM 333 NE2 HIS A 22 23.339 -2.284 7.716 1.00 0.00 N ATOM 0 H HIS A 22 25.184 -3.720 3.822 1.00 0.00 H new ATOM 0 HA HIS A 22 22.808 -5.330 4.613 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.301 -2.548 3.386 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.752 -3.105 3.988 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.522 -3.151 6.832 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.342 -1.540 7.631 1.00 0.00 H new ATOM 0 HE2 HIS A 22 23.101 -2.176 8.702 1.00 0.00 H new ATOM 341 N LYS A 23 21.874 -6.007 2.432 1.00 0.00 N ATOM 342 CA LYS A 23 21.413 -6.506 1.103 1.00 0.00 C ATOM 343 C LYS A 23 20.141 -5.767 0.672 1.00 0.00 C ATOM 344 O LYS A 23 19.050 -6.093 1.091 1.00 0.00 O ATOM 345 CB LYS A 23 21.124 -7.992 1.318 1.00 0.00 C ATOM 346 CG LYS A 23 20.572 -8.601 0.026 1.00 0.00 C ATOM 347 CD LYS A 23 20.417 -10.114 0.205 1.00 0.00 C ATOM 348 CE LYS A 23 19.780 -10.717 -1.048 1.00 0.00 C ATOM 349 NZ LYS A 23 19.656 -12.171 -0.745 1.00 0.00 N ATOM 0 H LYS A 23 21.390 -6.405 3.237 1.00 0.00 H new ATOM 0 HA LYS A 23 22.154 -6.344 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.035 -8.511 1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.406 -8.120 2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.610 -8.152 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.244 -8.389 -0.806 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.390 -10.570 0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.799 -10.326 1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 23 18.807 -10.270 -1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.400 -10.547 -1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 19.743 -12.718 -1.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 20.409 -12.454 -0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.729 -12.357 -0.312 1.00 0.00 H new ATOM 363 N ILE A 24 20.277 -4.774 -0.163 1.00 0.00 N ATOM 364 CA ILE A 24 19.078 -4.015 -0.621 1.00 0.00 C ATOM 365 C ILE A 24 18.180 -4.908 -1.479 1.00 0.00 C ATOM 366 O ILE A 24 16.971 -4.783 -1.471 1.00 0.00 O ATOM 367 CB ILE A 24 19.637 -2.862 -1.454 1.00 0.00 C ATOM 368 CG1 ILE A 24 20.475 -1.946 -0.560 1.00 0.00 C ATOM 369 CG2 ILE A 24 18.480 -2.064 -2.060 1.00 0.00 C ATOM 370 CD1 ILE A 24 21.306 -1.004 -1.433 1.00 0.00 C ATOM 0 H ILE A 24 21.166 -4.455 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 24 18.470 -3.662 0.212 1.00 0.00 H new ATOM 0 HB ILE A 24 20.262 -3.260 -2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 24 19.826 -1.370 0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 24 21.129 -2.541 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 24 18.877 -1.241 -2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.882 -2.716 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.855 -1.665 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 24 21.903 -0.351 -0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 24 21.966 -1.589 -2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 24 20.642 -0.400 -2.051 1.00 0.00 H new ATOM 382 N GLY A 25 18.765 -5.805 -2.221 1.00 0.00 N ATOM 383 CA GLY A 25 17.949 -6.705 -3.084 1.00 0.00 C ATOM 384 C GLY A 25 18.860 -7.725 -3.767 1.00 0.00 C ATOM 385 O GLY A 25 20.010 -7.887 -3.408 1.00 0.00 O ATOM 0 H GLY A 25 19.773 -5.955 -2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.198 -7.218 -2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.414 -6.121 -3.833 1.00 0.00 H new ATOM 389 N THR A 26 18.350 -8.417 -4.747 1.00 0.00 N ATOM 390 CA THR A 26 19.178 -9.433 -5.455 1.00 0.00 C ATOM 391 C THR A 26 19.608 -8.910 -6.830 1.00 0.00 C ATOM 392 O THR A 26 18.831 -8.876 -7.763 1.00 0.00 O ATOM 393 CB THR A 26 18.263 -10.648 -5.610 1.00 0.00 C ATOM 394 OG1 THR A 26 17.086 -10.264 -6.308 1.00 0.00 O ATOM 395 CG2 THR A 26 17.887 -11.188 -4.230 1.00 0.00 C ATOM 0 H THR A 26 17.394 -8.323 -5.089 1.00 0.00 H new ATOM 0 HA THR A 26 20.090 -9.672 -4.909 1.00 0.00 H new ATOM 0 HB THR A 26 18.783 -11.425 -6.170 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.324 -9.667 -7.048 1.00 0.00 H new ATOM 0 HG21 THR A 26 17.235 -12.054 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 26 18.791 -11.482 -3.696 1.00 0.00 H new ATOM 0 HG23 THR A 26 17.367 -10.414 -3.666 1.00 0.00 H new ATOM 403 N CYS A 27 20.843 -8.509 -6.962 1.00 0.00 N ATOM 404 CA CYS A 27 21.326 -7.997 -8.277 1.00 0.00 C ATOM 405 C CYS A 27 21.093 -9.049 -9.360 1.00 0.00 C ATOM 406 O CYS A 27 20.657 -8.751 -10.454 1.00 0.00 O ATOM 407 CB CYS A 27 22.822 -7.760 -8.079 1.00 0.00 C ATOM 408 SG CYS A 27 23.505 -6.953 -9.548 1.00 0.00 S ATOM 0 H CYS A 27 21.539 -8.514 -6.216 1.00 0.00 H new ATOM 0 HA CYS A 27 20.806 -7.091 -8.589 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.989 -7.139 -7.199 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.331 -8.708 -7.902 1.00 0.00 H new ATOM 413 N GLY A 28 21.381 -10.279 -9.053 1.00 0.00 N ATOM 414 CA GLY A 28 21.182 -11.373 -10.040 1.00 0.00 C ATOM 415 C GLY A 28 20.966 -12.679 -9.279 1.00 0.00 C ATOM 416 O GLY A 28 20.739 -12.677 -8.086 1.00 0.00 O ATOM 0 H GLY A 28 21.750 -10.577 -8.150 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.323 -11.158 -10.675 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.050 -11.455 -10.695 1.00 0.00 H new ATOM 420 N SER A 29 21.038 -13.793 -9.947 1.00 0.00 N ATOM 421 CA SER A 29 20.840 -15.086 -9.237 1.00 0.00 C ATOM 422 C SER A 29 22.172 -15.597 -8.688 1.00 0.00 C ATOM 423 O SER A 29 22.234 -16.065 -7.568 1.00 0.00 O ATOM 424 CB SER A 29 20.268 -16.042 -10.284 1.00 0.00 C ATOM 425 OG SER A 29 18.867 -15.836 -10.398 1.00 0.00 O ATOM 0 H SER A 29 21.224 -13.866 -10.947 1.00 0.00 H new ATOM 0 HA SER A 29 20.170 -14.989 -8.383 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.751 -15.875 -11.247 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.473 -17.074 -10.000 1.00 0.00 H new ATOM 0 HG SER A 29 18.500 -16.447 -11.070 1.00 0.00 H new ATOM 431 N PRO A 30 23.205 -15.484 -9.481 1.00 0.00 N ATOM 432 CA PRO A 30 24.532 -15.934 -9.032 1.00 0.00 C ATOM 433 C PRO A 30 25.185 -14.853 -8.167 1.00 0.00 C ATOM 434 O PRO A 30 26.331 -14.964 -7.779 1.00 0.00 O ATOM 435 CB PRO A 30 25.302 -16.138 -10.331 1.00 0.00 C ATOM 436 CG PRO A 30 24.637 -15.246 -11.335 1.00 0.00 C ATOM 437 CD PRO A 30 23.240 -14.944 -10.844 1.00 0.00 C ATOM 0 HA PRO A 30 24.501 -16.837 -8.423 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.353 -15.877 -10.209 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.267 -17.180 -10.648 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.204 -14.324 -11.459 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.601 -15.732 -12.310 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.040 -13.873 -10.852 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.487 -15.414 -11.477 1.00 0.00 H new ATOM 445 N PHE A 31 24.462 -13.808 -7.853 1.00 0.00 N ATOM 446 CA PHE A 31 25.049 -12.727 -7.006 1.00 0.00 C ATOM 447 C PHE A 31 23.953 -12.024 -6.203 1.00 0.00 C ATOM 448 O PHE A 31 22.775 -12.233 -6.419 1.00 0.00 O ATOM 449 CB PHE A 31 25.696 -11.740 -7.983 1.00 0.00 C ATOM 450 CG PHE A 31 26.709 -12.454 -8.844 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.979 -12.752 -8.334 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.379 -12.816 -10.153 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.918 -13.413 -9.137 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.316 -13.476 -10.955 1.00 0.00 C ATOM 455 CZ PHE A 31 28.586 -13.775 -10.447 1.00 0.00 C ATOM 0 H PHE A 31 23.496 -13.657 -8.145 1.00 0.00 H new ATOM 0 HA PHE A 31 25.770 -13.126 -6.293 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.931 -11.283 -8.611 1.00 0.00 H new ATOM 0 HB3 PHE A 31 26.179 -10.934 -7.431 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.234 -12.473 -7.323 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.400 -12.586 -10.546 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.898 -13.643 -8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.060 -13.755 -11.966 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.309 -14.285 -11.066 1.00 0.00 H new ATOM 465 N LYS A 32 24.335 -11.183 -5.282 1.00 0.00 N ATOM 466 CA LYS A 32 23.325 -10.452 -4.466 1.00 0.00 C ATOM 467 C LYS A 32 23.686 -8.968 -4.410 1.00 0.00 C ATOM 468 O LYS A 32 24.826 -8.592 -4.591 1.00 0.00 O ATOM 469 CB LYS A 32 23.408 -11.071 -3.072 1.00 0.00 C ATOM 470 CG LYS A 32 23.027 -12.550 -3.147 1.00 0.00 C ATOM 471 CD LYS A 32 23.006 -13.146 -1.738 1.00 0.00 C ATOM 472 CE LYS A 32 22.577 -14.612 -1.814 1.00 0.00 C ATOM 473 NZ LYS A 32 22.381 -15.027 -0.397 1.00 0.00 N ATOM 0 H LYS A 32 25.307 -10.970 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 32 22.321 -10.530 -4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.417 -10.964 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.740 -10.547 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.049 -12.661 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.741 -13.089 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.993 -13.068 -1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.318 -12.586 -1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.658 -14.726 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.337 -15.221 -2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.085 -16.023 -0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.274 -14.914 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.647 -14.434 0.040 1.00 0.00 H new ATOM 487 N CYS A 33 22.729 -8.123 -4.157 1.00 0.00 N ATOM 488 CA CYS A 33 23.026 -6.663 -4.089 1.00 0.00 C ATOM 489 C CYS A 33 23.529 -6.292 -2.692 1.00 0.00 C ATOM 490 O CYS A 33 22.856 -6.502 -1.703 1.00 0.00 O ATOM 491 CB CYS A 33 21.693 -5.973 -4.380 1.00 0.00 C ATOM 492 SG CYS A 33 21.987 -4.237 -4.797 1.00 0.00 S ATOM 0 H CYS A 33 21.755 -8.377 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 33 23.801 -6.365 -4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.185 -6.474 -5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 33 21.038 -6.043 -3.511 1.00 0.00 H new ATOM 497 N CYS A 34 24.709 -5.743 -2.605 1.00 0.00 N ATOM 498 CA CYS A 34 25.253 -5.359 -1.271 1.00 0.00 C ATOM 499 C CYS A 34 25.840 -3.948 -1.325 1.00 0.00 C ATOM 500 O CYS A 34 26.588 -3.607 -2.221 1.00 0.00 O ATOM 501 CB CYS A 34 26.350 -6.383 -0.980 1.00 0.00 C ATOM 502 SG CYS A 34 25.621 -8.038 -0.890 1.00 0.00 S ATOM 0 H CYS A 34 25.319 -5.544 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 34 24.484 -5.354 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 34 27.109 -6.350 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.848 -6.142 -0.041 1.00 0.00 H new ATOM 507 N LYS A 35 25.508 -3.124 -0.371 1.00 0.00 N ATOM 508 CA LYS A 35 26.047 -1.736 -0.365 1.00 0.00 C ATOM 509 C LYS A 35 26.637 -1.406 1.009 1.00 0.00 C ATOM 510 O LYS A 35 27.803 -1.698 1.216 1.00 0.00 O ATOM 511 CB LYS A 35 24.842 -0.843 -0.659 1.00 0.00 C ATOM 512 CG LYS A 35 25.310 0.600 -0.848 1.00 0.00 C ATOM 513 CD LYS A 35 24.100 1.493 -1.131 1.00 0.00 C ATOM 514 CE LYS A 35 24.560 2.941 -1.292 1.00 0.00 C ATOM 515 NZ LYS A 35 23.300 3.731 -1.373 1.00 0.00 N ATOM 516 OXT LYS A 35 25.912 -0.871 1.831 1.00 0.00 O ATOM 0 H LYS A 35 24.886 -3.352 0.405 1.00 0.00 H new ATOM 0 HA LYS A 35 26.844 -1.598 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 35 24.329 -1.190 -1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 35 24.126 -0.900 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 35 25.830 0.945 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 35 26.020 0.659 -1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 35 23.592 1.159 -2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 35 23.381 1.418 -0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 35 25.173 3.258 -0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 35 25.165 3.067 -2.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 23.529 4.739 -1.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 22.741 3.410 -2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 22.749 3.596 -0.502 1.00 0.00 H new