USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.201 19.339 17.929 1.00 0.00 N ATOM 62 CA ASN A 6 30.426 19.464 16.696 1.00 0.00 C ATOM 63 C ASN A 6 28.988 19.898 16.980 1.00 0.00 C ATOM 64 O ASN A 6 28.366 19.502 17.969 1.00 0.00 O ATOM 65 CB ASN A 6 30.460 18.113 15.951 1.00 0.00 C ATOM 66 CG ASN A 6 31.753 17.830 15.195 1.00 0.00 C ATOM 67 OD1 ASN A 6 32.680 18.627 15.140 1.00 0.00 O ATOM 68 ND2 ASN A 6 31.890 16.666 14.611 1.00 0.00 N ATOM 0 HA ASN A 6 30.870 20.238 16.071 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.295 17.313 16.672 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.630 18.082 15.246 1.00 0.00 H new ATOM 0 HD21 ASN A 6 32.756 16.439 14.123 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.130 15.986 14.644 1.00 0.00 H new ATOM 75 N LEU A 7 28.433 20.673 16.054 1.00 0.00 N ATOM 76 CA LEU A 7 27.126 21.293 16.118 1.00 0.00 C ATOM 77 C LEU A 7 26.095 20.476 15.360 1.00 0.00 C ATOM 78 O LEU A 7 25.027 20.246 15.903 1.00 0.00 O ATOM 79 CB LEU A 7 27.269 22.709 15.573 1.00 0.00 C ATOM 80 CG LEU A 7 26.099 23.582 15.979 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.523 25.050 15.989 1.00 0.00 C ATOM 82 CD2 LEU A 7 24.913 23.493 15.014 1.00 0.00 C ATOM 0 H LEU A 7 28.920 20.895 15.186 1.00 0.00 H new ATOM 0 HA LEU A 7 26.764 21.335 17.145 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.197 23.149 15.939 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.339 22.676 14.486 1.00 0.00 H new ATOM 0 HG LEU A 7 25.795 23.222 16.962 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.677 25.671 16.282 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.338 25.189 16.700 1.00 0.00 H new ATOM 0 HD13 LEU A 7 26.858 25.339 14.993 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.110 24.142 15.363 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.228 23.809 14.020 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.555 22.464 14.971 1.00 0.00 H new ATOM 94 N ARG A 8 26.445 19.861 14.229 1.00 0.00 N ATOM 95 CA ARG A 8 25.642 18.775 13.621 1.00 0.00 C ATOM 96 C ARG A 8 25.842 17.408 14.297 1.00 0.00 C ATOM 97 O ARG A 8 25.636 16.347 13.721 1.00 0.00 O ATOM 98 CB ARG A 8 25.794 18.781 12.097 1.00 0.00 C ATOM 99 CG ARG A 8 25.115 20.030 11.516 1.00 0.00 C ATOM 100 CD ARG A 8 23.586 20.118 11.672 1.00 0.00 C ATOM 101 NE ARG A 8 22.895 18.869 11.296 1.00 0.00 N ATOM 102 CZ ARG A 8 21.713 18.747 10.722 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.923 19.740 10.449 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.302 17.564 10.396 1.00 0.00 N ATOM 0 H ARG A 8 27.288 20.093 13.703 1.00 0.00 H new ATOM 0 HA ARG A 8 24.590 18.982 13.819 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.850 18.770 11.827 1.00 0.00 H new ATOM 0 HB3 ARG A 8 25.347 17.882 11.673 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.557 20.908 11.987 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.353 20.084 10.454 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.345 20.363 12.707 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.210 20.935 11.056 1.00 0.00 H new ATOM 0 HE ARG A 8 23.388 18.000 11.504 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.203 20.693 10.680 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.022 19.567 10.003 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.888 16.751 10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.392 17.445 9.951 1.00 0.00 H new ATOM 118 N ALA A 9 26.181 17.506 15.572 1.00 0.00 N ATOM 119 CA ALA A 9 26.111 16.519 16.633 1.00 0.00 C ATOM 120 C ALA A 9 25.389 17.142 17.844 1.00 0.00 C ATOM 121 O ALA A 9 24.547 16.485 18.460 1.00 0.00 O ATOM 122 CB ALA A 9 27.539 16.099 16.985 1.00 0.00 C ATOM 0 H ALA A 9 26.556 18.385 15.928 1.00 0.00 H new ATOM 0 HA ALA A 9 25.551 15.636 16.323 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.514 15.356 17.782 1.00 0.00 H new ATOM 0 HB2 ALA A 9 28.020 15.671 16.105 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.103 16.970 17.319 1.00 0.00 H new ATOM 128 N CYS A 10 25.641 18.430 18.131 1.00 0.00 N ATOM 129 CA CYS A 10 24.968 19.151 19.225 1.00 0.00 C ATOM 130 C CYS A 10 23.465 19.311 18.975 1.00 0.00 C ATOM 131 O CYS A 10 22.655 18.990 19.836 1.00 0.00 O ATOM 132 CB CYS A 10 25.567 20.549 19.423 1.00 0.00 C ATOM 133 SG CYS A 10 24.963 21.418 20.891 1.00 0.00 S ATOM 0 H CYS A 10 26.313 18.998 17.615 1.00 0.00 H new ATOM 0 HA CYS A 10 25.122 18.546 20.118 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.651 20.461 19.488 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.349 21.153 18.542 1.00 0.00 H new ATOM 138 N GLU A 11 23.089 19.756 17.773 1.00 0.00 N ATOM 139 CA GLU A 11 21.699 19.863 17.312 1.00 0.00 C ATOM 140 C GLU A 11 20.904 18.579 17.579 1.00 0.00 C ATOM 141 O GLU A 11 19.778 18.621 18.068 1.00 0.00 O ATOM 142 CB GLU A 11 21.687 20.174 15.802 1.00 0.00 C ATOM 143 CG GLU A 11 21.639 21.682 15.523 1.00 0.00 C ATOM 144 CD GLU A 11 20.176 22.140 15.457 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.516 22.157 16.521 1.00 0.00 O ATOM 146 OE2 GLU A 11 19.650 22.401 14.346 1.00 0.00 O ATOM 0 H GLU A 11 23.763 20.062 17.071 1.00 0.00 H new ATOM 0 HA GLU A 11 21.221 20.668 17.870 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.576 19.748 15.338 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.825 19.693 15.340 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.167 22.225 16.307 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.145 21.906 14.584 1.00 0.00 H new ATOM 153 N LEU A 12 21.533 17.430 17.328 1.00 0.00 N ATOM 154 CA LEU A 12 20.932 16.107 17.468 1.00 0.00 C ATOM 155 C LEU A 12 20.727 15.733 18.945 1.00 0.00 C ATOM 156 O LEU A 12 19.725 15.111 19.294 1.00 0.00 O ATOM 157 CB LEU A 12 21.823 15.076 16.748 1.00 0.00 C ATOM 158 CG LEU A 12 22.379 15.497 15.370 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.171 14.337 14.786 1.00 0.00 C ATOM 160 CD2 LEU A 12 21.278 15.870 14.377 1.00 0.00 C ATOM 0 H LEU A 12 22.502 17.395 17.013 1.00 0.00 H new ATOM 0 HA LEU A 12 19.943 16.114 17.009 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.665 14.838 17.398 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.249 14.158 16.620 1.00 0.00 H new ATOM 0 HG LEU A 12 23.002 16.378 15.527 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.569 14.622 13.812 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.994 14.085 15.455 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.518 13.472 14.672 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.727 16.157 13.426 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.621 15.014 14.224 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.699 16.705 14.772 1.00 0.00 H new ATOM 172 N SER A 13 21.641 16.167 19.818 1.00 0.00 N ATOM 173 CA SER A 13 21.535 16.031 21.276 1.00 0.00 C ATOM 174 C SER A 13 20.500 16.993 21.878 1.00 0.00 C ATOM 175 O SER A 13 19.752 16.607 22.778 1.00 0.00 O ATOM 176 CB SER A 13 22.913 16.260 21.914 1.00 0.00 C ATOM 177 OG SER A 13 23.814 15.250 21.489 1.00 0.00 O ATOM 0 H SER A 13 22.498 16.635 19.524 1.00 0.00 H new ATOM 0 HA SER A 13 21.191 15.020 21.492 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.295 17.242 21.634 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.827 16.249 23.001 1.00 0.00 H new ATOM 0 HG SER A 13 24.692 15.402 21.897 1.00 0.00 H new ATOM 183 N CYS A 14 20.412 18.226 21.374 1.00 0.00 N ATOM 184 CA CYS A 14 19.488 19.256 21.856 1.00 0.00 C ATOM 185 C CYS A 14 18.044 19.057 21.384 1.00 0.00 C ATOM 186 O CYS A 14 17.112 19.440 22.098 1.00 0.00 O ATOM 187 CB CYS A 14 20.004 20.626 21.425 1.00 0.00 C ATOM 188 SG CYS A 14 21.569 21.076 22.201 1.00 0.00 S ATOM 0 H CYS A 14 20.996 18.544 20.600 1.00 0.00 H new ATOM 0 HA CYS A 14 19.457 19.179 22.943 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.127 20.636 20.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.256 21.381 21.667 1.00 0.00 H new ATOM 193 N ARG A 15 17.843 18.371 20.250 1.00 0.00 N ATOM 194 CA ARG A 15 16.531 17.958 19.743 1.00 0.00 C ATOM 195 C ARG A 15 15.724 17.242 20.821 1.00 0.00 C ATOM 196 O ARG A 15 14.504 17.377 20.866 1.00 0.00 O ATOM 197 CB ARG A 15 16.761 17.032 18.532 1.00 0.00 C ATOM 198 CG ARG A 15 15.497 16.715 17.715 1.00 0.00 C ATOM 199 CD ARG A 15 15.242 17.696 16.565 1.00 0.00 C ATOM 200 NE ARG A 15 15.154 19.097 17.007 1.00 0.00 N ATOM 201 CZ ARG A 15 14.088 19.759 17.412 1.00 0.00 C ATOM 202 NH1 ARG A 15 12.926 19.206 17.618 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.177 21.037 17.593 1.00 0.00 N ATOM 0 H ARG A 15 18.611 18.081 19.645 1.00 0.00 H new ATOM 0 HA ARG A 15 15.957 18.836 19.445 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.496 17.494 17.873 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.193 16.096 18.885 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.582 15.707 17.309 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.634 16.719 18.381 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.043 17.603 15.832 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.315 17.422 16.061 1.00 0.00 H new ATOM 0 HE ARG A 15 16.028 19.622 16.999 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.803 18.205 17.466 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.139 19.774 17.932 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.061 21.516 17.423 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.363 21.566 17.906 1.00 0.00 H new ATOM 217 N SER A 16 16.398 16.533 21.730 1.00 0.00 N ATOM 218 CA SER A 16 15.768 15.762 22.799 1.00 0.00 C ATOM 219 C SER A 16 15.017 16.595 23.846 1.00 0.00 C ATOM 220 O SER A 16 14.079 16.063 24.445 1.00 0.00 O ATOM 221 CB SER A 16 16.806 14.871 23.477 1.00 0.00 C ATOM 222 OG SER A 16 17.249 13.906 22.539 1.00 0.00 O ATOM 0 H SER A 16 17.417 16.479 21.742 1.00 0.00 H new ATOM 0 HA SER A 16 15.001 15.161 22.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.646 15.469 23.831 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.373 14.381 24.349 1.00 0.00 H new ATOM 0 HG SER A 16 17.918 13.326 22.958 1.00 0.00 H new ATOM 228 N LEU A 17 15.355 17.882 24.036 1.00 0.00 N ATOM 229 CA LEU A 17 14.611 18.806 24.895 1.00 0.00 C ATOM 230 C LEU A 17 13.627 19.686 24.096 1.00 0.00 C ATOM 231 O LEU A 17 12.957 20.556 24.654 1.00 0.00 O ATOM 232 CB LEU A 17 15.469 19.530 25.947 1.00 0.00 C ATOM 233 CG LEU A 17 16.935 19.759 25.627 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.564 20.679 26.682 1.00 0.00 C ATOM 235 CD2 LEU A 17 17.792 18.522 25.518 1.00 0.00 C ATOM 0 H LEU A 17 16.165 18.311 23.589 1.00 0.00 H new ATOM 0 HA LEU A 17 13.969 18.191 25.526 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.013 20.501 26.141 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.413 18.960 26.875 1.00 0.00 H new ATOM 0 HG LEU A 17 16.920 20.206 24.633 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.616 20.838 26.445 1.00 0.00 H new ATOM 0 HD12 LEU A 17 17.044 21.637 26.686 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.480 20.216 27.665 1.00 0.00 H new ATOM 0 HD21 LEU A 17 18.818 18.809 25.287 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.771 17.980 26.464 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.407 17.881 24.725 1.00 0.00 H new ATOM 247 N GLY A 18 13.562 19.479 22.774 1.00 0.00 N ATOM 248 CA GLY A 18 12.948 20.386 21.805 1.00 0.00 C ATOM 249 C GLY A 18 13.817 21.607 21.472 1.00 0.00 C ATOM 250 O GLY A 18 13.278 22.594 20.974 1.00 0.00 O ATOM 0 H GLY A 18 13.951 18.643 22.338 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.740 19.837 20.887 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.990 20.728 22.196 1.00 0.00 H new ATOM 254 N LEU A 19 15.122 21.585 21.779 1.00 0.00 N ATOM 255 CA LEU A 19 16.015 22.749 21.640 1.00 0.00 C ATOM 256 C LEU A 19 16.808 22.770 20.338 1.00 0.00 C ATOM 257 O LEU A 19 16.952 21.774 19.629 1.00 0.00 O ATOM 258 CB LEU A 19 17.003 22.843 22.818 1.00 0.00 C ATOM 259 CG LEU A 19 16.475 23.034 24.242 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.108 24.090 25.143 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.969 23.307 24.313 1.00 0.00 C ATOM 0 H LEU A 19 15.593 20.753 22.134 1.00 0.00 H new ATOM 0 HA LEU A 19 15.346 23.610 21.634 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.602 21.932 22.813 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.680 23.671 22.609 1.00 0.00 H new ATOM 0 HG LEU A 19 16.767 22.057 24.627 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.610 24.087 26.113 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.166 23.867 25.277 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.000 25.072 24.683 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.670 23.431 25.354 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.738 24.216 23.758 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.426 22.468 23.877 1.00 0.00 H new ATOM 273 N LEU A 20 17.401 23.935 20.111 1.00 0.00 N ATOM 274 CA LEU A 20 18.309 24.250 19.013 1.00 0.00 C ATOM 275 C LEU A 20 19.758 24.144 19.507 1.00 0.00 C ATOM 276 O LEU A 20 20.091 24.725 20.540 1.00 0.00 O ATOM 277 CB LEU A 20 17.977 25.668 18.527 1.00 0.00 C ATOM 278 CG LEU A 20 18.599 26.035 17.170 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.799 25.414 16.025 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.582 27.554 16.988 1.00 0.00 C ATOM 0 H LEU A 20 17.252 24.735 20.726 1.00 0.00 H new ATOM 0 HA LEU A 20 18.193 23.552 18.184 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.894 25.771 18.457 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.317 26.384 19.275 1.00 0.00 H new ATOM 0 HG LEU A 20 19.621 25.656 17.154 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.255 25.686 15.073 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.796 24.329 16.130 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.774 25.784 16.055 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.024 27.810 16.025 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.553 27.913 17.022 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.157 28.023 17.787 1.00 0.00 H new ATOM 292 N GLY A 21 20.611 23.404 18.803 1.00 0.00 N ATOM 293 CA GLY A 21 21.999 23.171 19.198 1.00 0.00 C ATOM 294 C GLY A 21 22.962 24.267 18.746 1.00 0.00 C ATOM 295 O GLY A 21 22.924 24.722 17.598 1.00 0.00 O ATOM 0 H GLY A 21 20.355 22.943 17.930 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.048 23.083 20.283 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.329 22.218 18.785 1.00 0.00 H new ATOM 299 N LYS A 22 23.859 24.637 19.661 1.00 0.00 N ATOM 300 CA LYS A 22 24.999 25.548 19.496 1.00 0.00 C ATOM 301 C LYS A 22 26.271 24.969 20.110 1.00 0.00 C ATOM 302 O LYS A 22 26.231 24.334 21.161 1.00 0.00 O ATOM 303 CB LYS A 22 24.692 26.898 20.168 1.00 0.00 C ATOM 304 CG LYS A 22 23.499 27.651 19.568 1.00 0.00 C ATOM 305 CD LYS A 22 23.729 28.013 18.100 1.00 0.00 C ATOM 306 CE LYS A 22 22.630 28.942 17.573 1.00 0.00 C ATOM 307 NZ LYS A 22 23.003 29.515 16.259 1.00 0.00 N ATOM 0 H LYS A 22 23.805 24.280 20.615 1.00 0.00 H new ATOM 0 HA LYS A 22 25.159 25.686 18.427 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.502 26.727 21.228 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.576 27.532 20.101 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.603 27.037 19.654 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.319 28.560 20.142 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.700 28.497 17.991 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.757 27.104 17.500 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.695 28.389 17.480 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.455 29.746 18.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.242 30.140 15.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.883 30.061 16.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.146 28.746 15.573 1.00 0.00 H new ATOM 321 N CYS A 23 27.402 25.233 19.467 1.00 0.00 N ATOM 322 CA CYS A 23 28.731 24.857 19.973 1.00 0.00 C ATOM 323 C CYS A 23 29.471 26.074 20.573 1.00 0.00 C ATOM 324 O CYS A 23 29.890 26.967 19.836 1.00 0.00 O ATOM 325 CB CYS A 23 29.523 24.176 18.851 1.00 0.00 C ATOM 326 SG CYS A 23 31.086 23.438 19.392 1.00 0.00 S ATOM 0 H CYS A 23 27.430 25.719 18.570 1.00 0.00 H new ATOM 0 HA CYS A 23 28.622 24.145 20.791 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.903 23.400 18.403 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.730 24.908 18.071 1.00 0.00 H new ATOM 0 HG CYS A 23 31.680 22.886 18.376 1.00 0.00 H new ATOM 331 N ILE A 24 29.620 26.120 21.903 1.00 0.00 N ATOM 332 CA ILE A 24 30.112 27.283 22.672 1.00 0.00 C ATOM 333 C ILE A 24 31.121 26.821 23.735 1.00 0.00 C ATOM 334 O ILE A 24 30.858 25.871 24.476 1.00 0.00 O ATOM 335 CB ILE A 24 28.936 28.054 23.328 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.878 28.466 22.276 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.457 29.292 24.087 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.686 29.255 22.830 1.00 0.00 C ATOM 0 H ILE A 24 29.395 25.324 22.499 1.00 0.00 H new ATOM 0 HA ILE A 24 30.613 27.965 21.985 1.00 0.00 H new ATOM 0 HB ILE A 24 28.454 27.386 24.042 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.366 29.066 21.508 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.504 27.566 21.788 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.618 29.820 24.540 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.151 28.976 24.866 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.971 29.956 23.391 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.001 29.497 22.018 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.166 28.653 23.576 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.042 30.176 23.291 1.00 0.00 H new ATOM 350 N GLY A 25 32.279 27.484 23.828 1.00 0.00 N ATOM 351 CA GLY A 25 33.367 27.081 24.731 1.00 0.00 C ATOM 352 C GLY A 25 33.921 25.679 24.433 1.00 0.00 C ATOM 353 O GLY A 25 34.339 24.965 25.346 1.00 0.00 O ATOM 0 H GLY A 25 32.490 28.317 23.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.177 27.807 24.658 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.005 27.110 25.759 1.00 0.00 H new ATOM 357 N GLU A 26 33.871 25.255 23.163 1.00 0.00 N ATOM 358 CA GLU A 26 34.160 23.882 22.704 1.00 0.00 C ATOM 359 C GLU A 26 33.250 22.800 23.341 1.00 0.00 C ATOM 360 O GLU A 26 33.642 21.635 23.447 1.00 0.00 O ATOM 361 CB GLU A 26 35.657 23.549 22.848 1.00 0.00 C ATOM 362 CG GLU A 26 36.631 24.631 22.351 1.00 0.00 C ATOM 363 CD GLU A 26 38.084 24.303 22.710 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.379 24.064 23.910 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.956 24.347 21.809 1.00 0.00 O ATOM 0 H GLU A 26 33.619 25.879 22.396 1.00 0.00 H new ATOM 0 HA GLU A 26 33.914 23.861 21.642 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.867 23.352 23.899 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.859 22.626 22.304 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.539 24.733 21.270 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.358 25.592 22.786 1.00 0.00 H new ATOM 372 N GLU A 27 32.026 23.161 23.749 1.00 0.00 N ATOM 373 CA GLU A 27 31.011 22.279 24.351 1.00 0.00 C ATOM 374 C GLU A 27 29.612 22.522 23.744 1.00 0.00 C ATOM 375 O GLU A 27 29.350 23.557 23.131 1.00 0.00 O ATOM 376 CB GLU A 27 30.992 22.479 25.884 1.00 0.00 C ATOM 377 CG GLU A 27 31.209 21.189 26.686 1.00 0.00 C ATOM 378 CD GLU A 27 29.987 20.265 26.685 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.848 19.441 25.747 1.00 0.00 O ATOM 380 OE2 GLU A 27 29.185 20.316 27.649 1.00 0.00 O ATOM 0 H GLU A 27 31.698 24.123 23.665 1.00 0.00 H new ATOM 0 HA GLU A 27 31.279 21.246 24.129 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.765 23.198 26.156 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.036 22.916 26.171 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.063 20.652 26.274 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.461 21.446 27.715 1.00 0.00 H new ATOM 387 N CYS A 28 28.689 21.569 23.908 1.00 0.00 N ATOM 388 CA CYS A 28 27.331 21.661 23.360 1.00 0.00 C ATOM 389 C CYS A 28 26.350 22.364 24.316 1.00 0.00 C ATOM 390 O CYS A 28 26.279 22.032 25.506 1.00 0.00 O ATOM 391 CB CYS A 28 26.861 20.252 22.984 1.00 0.00 C ATOM 392 SG CYS A 28 25.143 20.100 22.433 1.00 0.00 S ATOM 0 H CYS A 28 28.863 20.708 24.427 1.00 0.00 H new ATOM 0 HA CYS A 28 27.353 22.287 22.468 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.509 19.875 22.193 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.002 19.602 23.848 1.00 0.00 H new ATOM 397 N LYS A 29 25.552 23.298 23.780 1.00 0.00 N ATOM 398 CA LYS A 29 24.476 24.041 24.451 1.00 0.00 C ATOM 399 C LYS A 29 23.182 24.019 23.627 1.00 0.00 C ATOM 400 O LYS A 29 23.225 24.090 22.402 1.00 0.00 O ATOM 401 CB LYS A 29 24.924 25.499 24.665 1.00 0.00 C ATOM 402 CG LYS A 29 26.097 25.691 25.641 1.00 0.00 C ATOM 403 CD LYS A 29 25.757 25.198 27.051 1.00 0.00 C ATOM 404 CE LYS A 29 26.905 25.501 28.014 1.00 0.00 C ATOM 405 NZ LYS A 29 26.725 24.777 29.291 1.00 0.00 N ATOM 0 H LYS A 29 25.647 23.573 22.802 1.00 0.00 H new ATOM 0 HA LYS A 29 24.275 23.562 25.409 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.204 25.921 23.700 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.072 26.073 25.029 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.969 25.153 25.270 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.366 26.746 25.681 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.844 25.680 27.401 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.564 24.125 27.031 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.853 25.214 27.559 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.954 26.573 28.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.516 24.997 29.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.831 25.070 29.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.702 23.753 29.109 1.00 0.00 H new ATOM 419 N CYS A 30 22.032 23.978 24.298 1.00 0.00 N ATOM 420 CA CYS A 30 20.715 23.902 23.724 1.00 0.00 C ATOM 421 C CYS A 30 19.974 25.198 24.075 1.00 0.00 C ATOM 422 O CYS A 30 19.966 25.602 25.241 1.00 0.00 O ATOM 423 CB CYS A 30 20.122 22.634 24.331 1.00 0.00 C ATOM 424 SG CYS A 30 21.104 21.117 24.177 1.00 0.00 S ATOM 0 H CYS A 30 22.008 23.999 25.317 1.00 0.00 H new ATOM 0 HA CYS A 30 20.669 23.831 22.637 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.943 22.816 25.391 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.151 22.458 23.869 1.00 0.00 H new ATOM 429 N VAL A 31 19.347 25.854 23.094 1.00 0.00 N ATOM 430 CA VAL A 31 18.530 27.063 23.314 1.00 0.00 C ATOM 431 C VAL A 31 17.069 26.879 22.861 1.00 0.00 C ATOM 432 O VAL A 31 16.820 26.127 21.914 1.00 0.00 O ATOM 433 CB VAL A 31 19.154 28.329 22.713 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.525 28.619 23.333 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.303 28.246 21.192 1.00 0.00 C ATOM 0 H VAL A 31 19.389 25.564 22.117 1.00 0.00 H new ATOM 0 HA VAL A 31 18.514 27.210 24.394 1.00 0.00 H new ATOM 0 HB VAL A 31 18.465 29.141 22.945 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.942 29.522 22.887 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.415 28.762 24.408 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.194 27.779 23.145 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.749 29.168 20.819 1.00 0.00 H new ATOM 0 HG22 VAL A 31 19.944 27.403 20.935 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.322 28.108 20.737 1.00 0.00 H new ATOM 445 N PRO A 32 16.088 27.475 23.565 1.00 0.00 N ATOM 446 CA PRO A 32 14.705 27.005 23.527 1.00 0.00 C ATOM 447 C PRO A 32 13.960 27.251 22.214 1.00 0.00 C ATOM 448 O PRO A 32 13.645 28.391 21.846 1.00 0.00 O ATOM 449 CB PRO A 32 13.989 27.568 24.754 1.00 0.00 C ATOM 450 CG PRO A 32 14.909 28.681 25.241 1.00 0.00 C ATOM 451 CD PRO A 32 16.287 28.185 24.812 1.00 0.00 C ATOM 0 HA PRO A 32 14.717 25.916 23.565 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.001 27.950 24.499 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.847 26.804 25.519 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.663 29.640 24.784 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.845 28.817 26.321 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.977 29.018 24.680 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.719 27.530 25.569 1.00 0.00 H new ATOM 459 N TYR A 33 13.626 26.129 21.574 1.00 0.00 N ATOM 460 CA TYR A 33 12.709 26.015 20.426 1.00 0.00 C ATOM 461 C TYR A 33 11.337 25.443 20.823 1.00 0.00 C ATOM 462 O TYR A 33 11.056 25.350 22.040 1.00 0.00 O ATOM 463 CB TYR A 33 13.405 25.274 19.263 1.00 0.00 C ATOM 464 CG TYR A 33 13.715 26.206 18.110 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.580 27.293 18.331 1.00 0.00 C ATOM 466 CD2 TYR A 33 13.080 26.049 16.862 1.00 0.00 C ATOM 467 CE1 TYR A 33 14.782 28.247 17.314 1.00 0.00 C ATOM 468 CE2 TYR A 33 13.311 26.982 15.828 1.00 0.00 C ATOM 469 CZ TYR A 33 14.149 28.092 16.059 1.00 0.00 C ATOM 470 OH TYR A 33 14.325 29.041 15.100 1.00 0.00 O ATOM 471 OXT TYR A 33 10.497 25.162 19.938 1.00 0.00 O ATOM 0 H TYR A 33 14.005 25.224 21.853 1.00 0.00 H new ATOM 0 HA TYR A 33 12.475 27.014 20.059 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.328 24.820 19.622 1.00 0.00 H new ATOM 0 HB3 TYR A 33 12.766 24.463 18.914 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.088 27.396 19.278 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.416 25.214 16.696 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.422 29.099 17.493 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.847 26.846 14.862 1.00 0.00 H new ATOM 0 HH TYR A 33 13.826 28.789 14.295 1.00 0.00 H new