USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 1 ARG N :NH3+ 151:sc= -0.304 (180deg=-1.39!) USER MOD Single : A 7 ASN : amide:sc= -1.48 K(o=-1.5,f=-4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.142 K(o=-0.14,f=-2.5!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 18 ASN : amide:sc= -0.188 K(o=-0.19,f=-2.3!) USER MOD Single : A 19 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.663 14.175 -1.768 1.00 0.00 N ATOM 2 CA ARG A 1 -0.787 12.999 -2.669 1.00 0.00 C ATOM 3 C ARG A 1 -2.070 13.066 -3.493 1.00 0.00 C ATOM 4 O ARG A 1 -3.051 13.684 -3.079 1.00 0.00 O ATOM 5 CB ARG A 1 -0.771 11.726 -1.818 1.00 0.00 C ATOM 6 CG ARG A 1 -1.747 11.764 -0.653 1.00 0.00 C ATOM 7 CD ARG A 1 -1.056 11.446 0.663 1.00 0.00 C ATOM 8 NE ARG A 1 -1.950 11.615 1.806 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.634 11.259 3.046 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.451 10.718 3.302 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.500 11.446 4.033 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.120 13.908 -0.922 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.172 14.944 -2.267 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.611 14.496 -1.484 1.00 0.00 H new ATOM 0 HA ARG A 1 0.051 12.995 -3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.007 10.871 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.236 11.568 -1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.207 12.750 -0.595 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.550 11.047 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.687 10.421 0.640 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.188 12.095 0.783 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.868 12.029 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.219 10.574 2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.210 10.445 4.255 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.410 11.864 3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.256 11.172 4.985 1.00 0.00 H new ATOM 27 N PRO A 2 -2.079 12.428 -4.676 1.00 0.00 N ATOM 28 CA PRO A 2 -3.249 12.418 -5.560 1.00 0.00 C ATOM 29 C PRO A 2 -4.341 11.473 -5.068 1.00 0.00 C ATOM 30 O PRO A 2 -4.084 10.576 -4.264 1.00 0.00 O ATOM 31 CB PRO A 2 -2.676 11.926 -6.887 1.00 0.00 C ATOM 32 CG PRO A 2 -1.527 11.061 -6.499 1.00 0.00 C ATOM 33 CD PRO A 2 -0.950 11.667 -5.246 1.00 0.00 C ATOM 0 HA PRO A 2 -3.727 13.396 -5.619 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.418 11.368 -7.457 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.353 12.758 -7.513 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.854 10.036 -6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.781 11.025 -7.293 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.595 10.901 -4.557 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.102 12.314 -5.468 1.00 0.00 H new ATOM 41 N GLU A 3 -5.561 11.680 -5.554 1.00 0.00 N ATOM 42 CA GLU A 3 -6.692 10.844 -5.163 1.00 0.00 C ATOM 43 C GLU A 3 -6.828 9.647 -6.098 1.00 0.00 C ATOM 44 O GLU A 3 -7.252 8.567 -5.684 1.00 0.00 O ATOM 45 CB GLU A 3 -7.986 11.663 -5.173 1.00 0.00 C ATOM 46 CG GLU A 3 -8.494 12.014 -3.784 1.00 0.00 C ATOM 47 CD GLU A 3 -9.257 10.876 -3.136 1.00 0.00 C ATOM 48 OE1 GLU A 3 -8.609 9.915 -2.671 1.00 0.00 O ATOM 49 OE2 GLU A 3 -10.503 10.945 -3.093 1.00 0.00 O ATOM 0 H GLU A 3 -5.792 12.418 -6.219 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.511 10.477 -4.153 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.820 12.583 -5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.757 11.103 -5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.650 12.287 -3.151 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.140 12.889 -3.848 1.00 0.00 H new ATOM 56 N CYS A 4 -6.463 9.845 -7.361 1.00 0.00 N ATOM 57 CA CYS A 4 -6.541 8.782 -8.357 1.00 0.00 C ATOM 58 C CYS A 4 -5.738 9.146 -9.601 1.00 0.00 C ATOM 59 O CYS A 4 -5.176 10.238 -9.690 1.00 0.00 O ATOM 60 CB CYS A 4 -7.998 8.512 -8.735 1.00 0.00 C ATOM 61 SG CYS A 4 -8.846 9.931 -9.503 1.00 0.00 S ATOM 0 H CYS A 4 -6.110 10.732 -7.719 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.115 7.878 -7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.033 7.667 -9.423 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.545 8.217 -7.840 1.00 0.00 H new ATOM 66 N VAL A 5 -5.684 8.227 -10.560 1.00 0.00 N ATOM 67 CA VAL A 5 -4.948 8.460 -11.796 1.00 0.00 C ATOM 68 C VAL A 5 -5.857 8.329 -13.013 1.00 0.00 C ATOM 69 O VAL A 5 -6.167 9.318 -13.676 1.00 0.00 O ATOM 70 CB VAL A 5 -3.766 7.483 -11.943 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.872 7.899 -13.101 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.971 7.404 -10.648 1.00 0.00 C ATOM 0 H VAL A 5 -6.140 7.316 -10.505 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.562 9.478 -11.743 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.164 6.491 -12.158 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.042 7.198 -13.190 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.450 7.897 -14.025 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.483 8.901 -12.918 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.141 6.709 -10.773 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.583 8.392 -10.398 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.619 7.055 -9.844 1.00 0.00 H new ATOM 82 N LEU A 6 -6.279 7.103 -13.305 1.00 0.00 N ATOM 83 CA LEU A 6 -7.148 6.845 -14.440 1.00 0.00 C ATOM 84 C LEU A 6 -8.613 6.938 -14.036 1.00 0.00 C ATOM 85 O LEU A 6 -8.960 6.720 -12.874 1.00 0.00 O ATOM 86 CB LEU A 6 -6.850 5.459 -15.002 1.00 0.00 C ATOM 87 CG LEU A 6 -7.207 5.247 -16.448 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.426 6.215 -17.297 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.889 3.820 -16.829 1.00 0.00 C ATOM 0 H LEU A 6 -6.031 6.272 -12.768 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.958 7.599 -15.203 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.786 5.258 -14.877 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.386 4.722 -14.403 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.271 5.424 -16.608 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.681 6.066 -18.346 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.672 7.236 -17.005 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.359 6.045 -17.155 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.145 3.657 -17.876 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.825 3.633 -16.682 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.467 3.139 -16.204 1.00 0.00 H new ATOM 101 N ASN A 7 -9.472 7.255 -14.997 1.00 0.00 N ATOM 102 CA ASN A 7 -10.899 7.363 -14.729 1.00 0.00 C ATOM 103 C ASN A 7 -11.414 6.076 -14.099 1.00 0.00 C ATOM 104 O ASN A 7 -12.018 6.091 -13.024 1.00 0.00 O ATOM 105 CB ASN A 7 -11.666 7.660 -16.018 1.00 0.00 C ATOM 106 CG ASN A 7 -13.151 7.846 -15.774 1.00 0.00 C ATOM 107 OD1 ASN A 7 -13.643 7.615 -14.671 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.871 8.267 -16.807 1.00 0.00 N ATOM 0 H ASN A 7 -9.206 7.441 -15.964 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.058 8.186 -14.033 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.260 8.560 -16.480 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.516 6.843 -16.724 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -14.875 8.411 -16.704 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.420 8.446 -17.704 1.00 0.00 H new ATOM 115 N SER A 8 -11.153 4.956 -14.772 1.00 0.00 N ATOM 116 CA SER A 8 -11.575 3.646 -14.284 1.00 0.00 C ATOM 117 C SER A 8 -11.250 3.488 -12.802 1.00 0.00 C ATOM 118 O SER A 8 -11.927 2.752 -12.083 1.00 0.00 O ATOM 119 CB SER A 8 -10.892 2.539 -15.089 1.00 0.00 C ATOM 120 OG SER A 8 -11.844 1.726 -15.751 1.00 0.00 O ATOM 0 H SER A 8 -10.650 4.931 -15.659 1.00 0.00 H new ATOM 0 HA SER A 8 -12.655 3.566 -14.410 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.216 2.982 -15.821 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.284 1.925 -14.425 1.00 0.00 H new ATOM 0 HG SER A 8 -11.381 1.028 -16.259 1.00 0.00 H new ATOM 126 N ASP A 9 -10.214 4.191 -12.351 1.00 0.00 N ATOM 127 CA ASP A 9 -9.801 4.138 -10.955 1.00 0.00 C ATOM 128 C ASP A 9 -11.000 4.334 -10.032 1.00 0.00 C ATOM 129 O ASP A 9 -11.338 3.455 -9.239 1.00 0.00 O ATOM 130 CB ASP A 9 -8.748 5.210 -10.671 1.00 0.00 C ATOM 131 CG ASP A 9 -8.036 4.987 -9.351 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.590 4.270 -8.491 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.925 5.531 -9.175 1.00 0.00 O ATOM 0 H ASP A 9 -9.646 4.805 -12.935 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.369 3.156 -10.765 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.016 5.219 -11.478 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.225 6.190 -10.662 1.00 0.00 H new ATOM 138 N CYS A 10 -11.633 5.499 -10.137 1.00 0.00 N ATOM 139 CA CYS A 10 -12.785 5.820 -9.314 1.00 0.00 C ATOM 140 C CYS A 10 -14.096 5.442 -9.992 1.00 0.00 C ATOM 141 O CYS A 10 -14.153 5.239 -11.205 1.00 0.00 O ATOM 142 CB CYS A 10 -12.800 7.311 -8.989 1.00 0.00 C ATOM 143 SG CYS A 10 -12.527 8.409 -10.417 1.00 0.00 S ATOM 0 H CYS A 10 -11.363 6.236 -10.788 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.697 5.237 -8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -13.760 7.560 -8.536 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -12.033 7.513 -8.242 1.00 0.00 H new ATOM 148 N PRO A 11 -15.176 5.378 -9.199 1.00 0.00 N ATOM 149 CA PRO A 11 -16.524 5.064 -9.670 1.00 0.00 C ATOM 150 C PRO A 11 -16.811 5.651 -11.049 1.00 0.00 C ATOM 151 O PRO A 11 -16.384 6.762 -11.364 1.00 0.00 O ATOM 152 CB PRO A 11 -17.419 5.725 -8.597 1.00 0.00 C ATOM 153 CG PRO A 11 -16.469 6.403 -7.651 1.00 0.00 C ATOM 154 CD PRO A 11 -15.198 5.637 -7.763 1.00 0.00 C ATOM 0 HA PRO A 11 -16.686 3.992 -9.788 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.106 6.442 -9.046 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.026 4.982 -8.080 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -16.324 7.449 -7.920 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.850 6.387 -6.630 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -14.335 6.214 -7.432 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.213 4.719 -7.175 1.00 0.00 H new ATOM 162 N SER A 12 -17.533 4.895 -11.869 1.00 0.00 N ATOM 163 CA SER A 12 -17.876 5.334 -13.215 1.00 0.00 C ATOM 164 C SER A 12 -18.637 6.655 -13.188 1.00 0.00 C ATOM 165 O SER A 12 -18.384 7.547 -13.997 1.00 0.00 O ATOM 166 CB SER A 12 -18.712 4.267 -13.924 1.00 0.00 C ATOM 167 OG SER A 12 -19.839 3.902 -13.147 1.00 0.00 O ATOM 0 H SER A 12 -17.893 3.973 -11.623 1.00 0.00 H new ATOM 0 HA SER A 12 -16.947 5.486 -13.764 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.041 4.643 -14.893 1.00 0.00 H new ATOM 0 HB3 SER A 12 -18.098 3.387 -14.115 1.00 0.00 H new ATOM 0 HG SER A 12 -20.358 3.220 -13.623 1.00 0.00 H new ATOM 173 N ASN A 13 -19.576 6.768 -12.254 1.00 0.00 N ATOM 174 CA ASN A 13 -20.385 7.974 -12.118 1.00 0.00 C ATOM 175 C ASN A 13 -19.521 9.233 -12.166 1.00 0.00 C ATOM 176 O ASN A 13 -19.988 10.303 -12.558 1.00 0.00 O ATOM 177 CB ASN A 13 -21.174 7.935 -10.808 1.00 0.00 C ATOM 178 CG ASN A 13 -22.529 7.274 -10.967 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.961 6.976 -12.081 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.209 7.042 -9.849 1.00 0.00 N ATOM 0 H ASN A 13 -19.796 6.036 -11.578 1.00 0.00 H new ATOM 0 HA ASN A 13 -21.079 8.006 -12.958 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.597 7.397 -10.056 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -21.310 8.952 -10.439 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.127 6.600 -9.893 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.813 7.306 -8.947 1.00 0.00 H new ATOM 187 N GLN A 14 -18.261 9.100 -11.762 1.00 0.00 N ATOM 188 CA GLN A 14 -17.339 10.231 -11.758 1.00 0.00 C ATOM 189 C GLN A 14 -16.082 9.920 -12.565 1.00 0.00 C ATOM 190 O GLN A 14 -15.761 8.758 -12.811 1.00 0.00 O ATOM 191 CB GLN A 14 -16.956 10.598 -10.324 1.00 0.00 C ATOM 192 CG GLN A 14 -18.137 10.653 -9.370 1.00 0.00 C ATOM 193 CD GLN A 14 -17.720 10.516 -7.919 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.543 10.657 -7.584 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.682 10.239 -7.048 1.00 0.00 N ATOM 0 H GLN A 14 -17.856 8.223 -11.434 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.845 11.077 -12.223 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.234 9.870 -9.953 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -16.458 11.568 -10.327 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.665 11.597 -9.505 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.838 9.857 -9.620 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.644 10.130 -7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -18.459 10.135 -6.058 1.00 0.00 H new ATOM 204 N ALA A 15 -15.371 10.970 -12.968 1.00 0.00 N ATOM 205 CA ALA A 15 -14.146 10.816 -13.742 1.00 0.00 C ATOM 206 C ALA A 15 -12.928 11.234 -12.927 1.00 0.00 C ATOM 207 O ALA A 15 -13.024 12.084 -12.043 1.00 0.00 O ATOM 208 CB ALA A 15 -14.221 11.630 -15.023 1.00 0.00 C ATOM 0 H ALA A 15 -15.624 11.938 -12.770 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.041 9.762 -13.999 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.298 11.504 -15.589 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.064 11.288 -15.623 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.355 12.684 -14.777 1.00 0.00 H new ATOM 214 N CYS A 16 -11.783 10.634 -13.234 1.00 0.00 N ATOM 215 CA CYS A 16 -10.544 10.947 -12.531 1.00 0.00 C ATOM 216 C CYS A 16 -9.781 12.058 -13.246 1.00 0.00 C ATOM 217 O CYS A 16 -9.021 11.801 -14.179 1.00 0.00 O ATOM 218 CB CYS A 16 -9.665 9.699 -12.419 1.00 0.00 C ATOM 219 SG CYS A 16 -8.161 9.933 -11.415 1.00 0.00 S ATOM 0 H CYS A 16 -11.687 9.929 -13.964 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.801 11.292 -11.529 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.255 8.890 -11.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.374 9.382 -13.420 1.00 0.00 H new ATOM 224 N VAL A 17 -9.991 13.292 -12.800 1.00 0.00 N ATOM 225 CA VAL A 17 -9.325 14.444 -13.393 1.00 0.00 C ATOM 226 C VAL A 17 -8.697 15.324 -12.315 1.00 0.00 C ATOM 227 O VAL A 17 -9.220 15.431 -11.206 1.00 0.00 O ATOM 228 CB VAL A 17 -10.300 15.274 -14.241 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.526 15.615 -13.425 1.00 0.00 C ATOM 230 CG2 VAL A 17 -9.630 16.531 -14.779 1.00 0.00 C ATOM 0 H VAL A 17 -10.618 13.519 -12.029 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.536 14.066 -14.043 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.607 14.679 -15.101 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.214 16.204 -14.031 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.018 14.696 -13.106 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.231 16.191 -12.548 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.345 17.098 -15.375 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.285 17.144 -13.946 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.779 16.252 -15.401 1.00 0.00 H new ATOM 240 N ASN A 18 -7.569 15.945 -12.645 1.00 0.00 N ATOM 241 CA ASN A 18 -6.868 16.806 -11.701 1.00 0.00 C ATOM 242 C ASN A 18 -6.325 15.989 -10.535 1.00 0.00 C ATOM 243 O ASN A 18 -6.407 16.402 -9.378 1.00 0.00 O ATOM 244 CB ASN A 18 -7.798 17.904 -11.182 1.00 0.00 C ATOM 245 CG ASN A 18 -7.074 19.217 -10.956 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.869 19.322 -11.183 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.808 20.228 -10.505 1.00 0.00 N ATOM 0 H ASN A 18 -7.122 15.868 -13.558 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.032 17.273 -12.222 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.608 18.057 -11.895 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.254 17.578 -10.247 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.375 21.136 -10.333 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.804 20.097 -10.330 1.00 0.00 H new ATOM 254 N GLN A 19 -5.773 14.824 -10.854 1.00 0.00 N ATOM 255 CA GLN A 19 -5.213 13.932 -9.847 1.00 0.00 C ATOM 256 C GLN A 19 -6.269 13.510 -8.823 1.00 0.00 C ATOM 257 O GLN A 19 -5.934 12.998 -7.754 1.00 0.00 O ATOM 258 CB GLN A 19 -4.043 14.613 -9.142 1.00 0.00 C ATOM 259 CG GLN A 19 -2.691 14.280 -9.750 1.00 0.00 C ATOM 260 CD GLN A 19 -1.534 14.750 -8.892 1.00 0.00 C ATOM 261 OE1 GLN A 19 -0.566 14.020 -8.678 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.628 15.977 -8.394 1.00 0.00 N ATOM 0 H GLN A 19 -5.701 14.474 -11.809 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.859 13.033 -10.352 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.190 15.693 -9.172 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.042 14.321 -8.092 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.617 13.202 -9.894 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.617 14.739 -10.736 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.448 16.548 -8.597 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.880 16.349 -7.809 1.00 0.00 H new ATOM 271 N LYS A 20 -7.542 13.716 -9.157 1.00 0.00 N ATOM 272 CA LYS A 20 -8.640 13.352 -8.267 1.00 0.00 C ATOM 273 C LYS A 20 -9.903 13.065 -9.073 1.00 0.00 C ATOM 274 O LYS A 20 -9.933 13.276 -10.284 1.00 0.00 O ATOM 275 CB LYS A 20 -8.909 14.474 -7.262 1.00 0.00 C ATOM 276 CG LYS A 20 -7.652 15.047 -6.628 1.00 0.00 C ATOM 277 CD LYS A 20 -7.977 15.889 -5.406 1.00 0.00 C ATOM 278 CE LYS A 20 -6.762 16.061 -4.510 1.00 0.00 C ATOM 279 NZ LYS A 20 -5.732 16.936 -5.134 1.00 0.00 N ATOM 0 H LYS A 20 -7.837 14.134 -10.039 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.355 12.452 -7.722 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.449 15.277 -7.764 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.561 14.095 -6.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.984 14.234 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.120 15.656 -7.359 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.339 16.867 -5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.783 15.419 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.072 16.488 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.328 15.085 -4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.919 17.028 -4.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.417 16.516 -6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.139 17.876 -5.315 1.00 0.00 H new ATOM 293 N CYS A 21 -10.943 12.588 -8.400 1.00 0.00 N ATOM 294 CA CYS A 21 -12.200 12.281 -9.073 1.00 0.00 C ATOM 295 C CYS A 21 -13.265 13.324 -8.753 1.00 0.00 C ATOM 296 O CYS A 21 -13.393 13.768 -7.613 1.00 0.00 O ATOM 297 CB CYS A 21 -12.695 10.889 -8.676 1.00 0.00 C ATOM 298 SG CYS A 21 -13.646 10.045 -9.982 1.00 0.00 S ATOM 0 H CYS A 21 -10.942 12.406 -7.396 1.00 0.00 H new ATOM 0 HA CYS A 21 -12.015 12.299 -10.147 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.838 10.272 -8.408 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.317 10.975 -7.785 1.00 0.00 H new ATOM 303 N ARG A 22 -14.028 13.711 -9.772 1.00 0.00 N ATOM 304 CA ARG A 22 -15.085 14.702 -9.607 1.00 0.00 C ATOM 305 C ARG A 22 -16.227 14.447 -10.589 1.00 0.00 C ATOM 306 O ARG A 22 -16.180 13.507 -11.382 1.00 0.00 O ATOM 307 CB ARG A 22 -14.527 16.112 -9.811 1.00 0.00 C ATOM 308 CG ARG A 22 -13.595 16.566 -8.699 1.00 0.00 C ATOM 309 CD ARG A 22 -13.788 18.039 -8.378 1.00 0.00 C ATOM 310 NE ARG A 22 -13.757 18.295 -6.942 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.953 19.495 -6.406 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.198 20.540 -7.185 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.906 19.651 -5.090 1.00 0.00 N ATOM 0 H ARG A 22 -13.933 13.352 -10.722 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.475 14.616 -8.593 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.991 16.148 -10.760 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.357 16.814 -9.887 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.777 15.971 -7.804 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.561 16.389 -8.995 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.007 18.622 -8.867 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.741 18.377 -8.786 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.575 17.511 -6.316 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.236 20.423 -8.198 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.348 21.460 -6.772 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.719 18.849 -4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.057 20.573 -4.680 1.00 0.00 H new ATOM 327 N ASP A 23 -17.251 15.293 -10.530 1.00 0.00 N ATOM 328 CA ASP A 23 -18.406 15.163 -11.412 1.00 0.00 C ATOM 329 C ASP A 23 -18.179 15.917 -12.722 1.00 0.00 C ATOM 330 O ASP A 23 -18.126 17.147 -12.734 1.00 0.00 O ATOM 331 CB ASP A 23 -19.661 15.696 -10.718 1.00 0.00 C ATOM 332 CG ASP A 23 -20.916 15.467 -11.537 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.815 15.432 -12.781 1.00 0.00 O ATOM 334 OD2 ASP A 23 -22.000 15.322 -10.932 1.00 0.00 O ATOM 0 H ASP A 23 -17.304 16.077 -9.880 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.542 14.106 -11.640 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.770 15.211 -9.748 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.543 16.763 -10.530 1.00 0.00 H new ATOM 339 N PRO A 24 -18.045 15.193 -13.849 1.00 0.00 N ATOM 340 CA PRO A 24 -17.825 15.811 -15.159 1.00 0.00 C ATOM 341 C PRO A 24 -19.105 16.394 -15.747 1.00 0.00 C ATOM 342 O PRO A 24 -20.152 16.321 -15.071 1.00 0.00 O ATOM 343 CB PRO A 24 -17.329 14.645 -16.010 1.00 0.00 C ATOM 344 CG PRO A 24 -17.986 13.448 -15.416 1.00 0.00 C ATOM 345 CD PRO A 24 -18.093 13.720 -13.937 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.050 16.917 -16.880 1.00 0.00 O ATOM 0 HA PRO A 24 -17.131 16.650 -15.108 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.605 14.771 -17.057 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.243 14.561 -15.975 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.971 13.286 -15.855 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.401 12.548 -15.605 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.020 13.324 -13.523 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.274 13.259 -13.385 1.00 0.00 H new