USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=4 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+ 148:sc= 0.0169 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0252 K(o=-0.025,f=-1.9) 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 X(o=0,f=-0.052) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.96!) USER MOD Single : A 19 GLN : amide:sc= -0.005 X(o=-0.005,f=-0.0035) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc=-0.00069 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.785 15.575 -4.159 1.00 0.00 N ATOM 2 CA ARG A 1 0.533 14.149 -4.495 1.00 0.00 C ATOM 3 C ARG A 1 -0.798 13.984 -5.225 1.00 0.00 C ATOM 4 O ARG A 1 -1.724 14.772 -5.032 1.00 0.00 O ATOM 5 CB ARG A 1 0.530 13.336 -3.198 1.00 0.00 C ATOM 6 CG ARG A 1 1.807 12.544 -2.975 1.00 0.00 C ATOM 7 CD ARG A 1 1.902 12.029 -1.548 1.00 0.00 C ATOM 8 NE ARG A 1 1.603 10.602 -1.461 1.00 0.00 N ATOM 9 CZ ARG A 1 1.997 9.826 -0.456 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.696 10.339 0.546 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.688 8.536 -0.452 1.00 0.00 N ATOM 0 H1 ARG A 1 1.324 15.633 -3.272 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.329 16.021 -4.925 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.122 16.070 -4.045 1.00 0.00 H new ATOM 0 HA ARG A 1 1.319 13.792 -5.160 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.379 14.011 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.316 12.649 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.841 11.704 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.670 13.173 -3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.904 12.214 -1.162 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.209 12.584 -0.915 1.00 0.00 H new ATOM 0 HE ARG A 1 1.061 10.177 -2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.933 11.331 0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.997 9.742 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.148 8.139 -1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.991 7.941 0.320 1.00 0.00 H new ATOM 27 N PRO A 2 -0.910 12.954 -6.081 1.00 0.00 N ATOM 28 CA PRO A 2 -2.128 12.689 -6.843 1.00 0.00 C ATOM 29 C PRO A 2 -3.148 11.884 -6.047 1.00 0.00 C ATOM 30 O PRO A 2 -2.796 11.172 -5.107 1.00 0.00 O ATOM 31 CB PRO A 2 -1.609 11.877 -8.024 1.00 0.00 C ATOM 32 CG PRO A 2 -0.453 11.113 -7.471 1.00 0.00 C ATOM 33 CD PRO A 2 0.146 11.967 -6.377 1.00 0.00 C ATOM 0 HA PRO A 2 -2.652 13.603 -7.123 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.377 11.209 -8.414 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.301 12.523 -8.846 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.778 10.150 -7.077 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.283 10.907 -8.248 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.396 11.373 -5.498 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.065 12.452 -6.706 1.00 0.00 H new ATOM 41 N GLU A 3 -4.414 11.999 -6.432 1.00 0.00 N ATOM 42 CA GLU A 3 -5.488 11.280 -5.758 1.00 0.00 C ATOM 43 C GLU A 3 -5.938 10.077 -6.581 1.00 0.00 C ATOM 44 O GLU A 3 -6.506 9.125 -6.046 1.00 0.00 O ATOM 45 CB GLU A 3 -6.676 12.213 -5.507 1.00 0.00 C ATOM 46 CG GLU A 3 -6.959 12.458 -4.033 1.00 0.00 C ATOM 47 CD GLU A 3 -8.436 12.629 -3.745 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.230 11.768 -4.179 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.802 13.625 -3.085 1.00 0.00 O ATOM 0 H GLU A 3 -4.722 12.584 -7.209 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.107 10.922 -4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.486 13.169 -5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.565 11.788 -5.973 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.573 11.623 -3.449 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.423 13.350 -3.707 1.00 0.00 H new ATOM 56 N CYS A 4 -5.685 10.126 -7.885 1.00 0.00 N ATOM 57 CA CYS A 4 -6.070 9.040 -8.778 1.00 0.00 C ATOM 58 C CYS A 4 -5.239 9.062 -10.057 1.00 0.00 C ATOM 59 O CYS A 4 -4.370 9.916 -10.230 1.00 0.00 O ATOM 60 CB CYS A 4 -7.558 9.143 -9.119 1.00 0.00 C ATOM 61 SG CYS A 4 -8.080 10.798 -9.670 1.00 0.00 S ATOM 0 H CYS A 4 -5.216 10.905 -8.346 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.883 8.096 -8.266 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.792 8.421 -9.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.141 8.863 -8.242 1.00 0.00 H new ATOM 66 N VAL A 5 -5.513 8.118 -10.953 1.00 0.00 N ATOM 67 CA VAL A 5 -4.791 8.031 -12.216 1.00 0.00 C ATOM 68 C VAL A 5 -5.746 8.200 -13.392 1.00 0.00 C ATOM 69 O VAL A 5 -5.675 9.183 -14.129 1.00 0.00 O ATOM 70 CB VAL A 5 -4.051 6.685 -12.353 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.947 6.787 -13.394 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.487 6.241 -11.011 1.00 0.00 C ATOM 0 H VAL A 5 -6.230 7.403 -10.827 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.056 8.835 -12.223 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.767 5.933 -12.685 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.436 5.828 -13.477 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.380 7.052 -14.359 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.233 7.554 -13.093 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.969 5.289 -11.131 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.787 6.992 -10.644 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.301 6.124 -10.295 1.00 0.00 H new ATOM 82 N LEU A 6 -6.645 7.235 -13.555 1.00 0.00 N ATOM 83 CA LEU A 6 -7.628 7.274 -14.631 1.00 0.00 C ATOM 84 C LEU A 6 -9.022 7.145 -14.054 1.00 0.00 C ATOM 85 O LEU A 6 -9.210 7.159 -12.838 1.00 0.00 O ATOM 86 CB LEU A 6 -7.410 6.132 -15.629 1.00 0.00 C ATOM 87 CG LEU A 6 -6.106 6.143 -16.369 1.00 0.00 C ATOM 88 CD1 LEU A 6 -4.996 6.019 -15.374 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.075 4.996 -17.358 1.00 0.00 C ATOM 0 H LEU A 6 -6.713 6.414 -12.953 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.512 8.225 -15.150 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.492 5.187 -15.092 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.219 6.155 -16.359 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.988 7.073 -16.924 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.038 6.025 -15.895 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.036 6.857 -14.678 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.104 5.084 -14.823 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.127 5.005 -17.896 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.181 4.052 -16.824 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.895 5.105 -18.067 1.00 0.00 H new ATOM 101 N ASN A 7 -9.991 6.979 -14.933 1.00 0.00 N ATOM 102 CA ASN A 7 -11.365 6.799 -14.509 1.00 0.00 C ATOM 103 C ASN A 7 -11.494 5.501 -13.716 1.00 0.00 C ATOM 104 O ASN A 7 -12.466 5.302 -12.986 1.00 0.00 O ATOM 105 CB ASN A 7 -12.299 6.767 -15.720 1.00 0.00 C ATOM 106 CG ASN A 7 -13.225 7.965 -15.769 1.00 0.00 C ATOM 107 OD1 ASN A 7 -12.776 9.110 -15.811 1.00 0.00 O ATOM 108 ND2 ASN A 7 -14.526 7.705 -15.764 1.00 0.00 N ATOM 0 H ASN A 7 -9.852 6.965 -15.943 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.649 7.638 -13.874 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.704 6.734 -16.633 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.893 5.853 -15.693 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -15.199 8.471 -15.796 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -14.853 6.739 -15.728 1.00 0.00 H new ATOM 115 N SER A 8 -10.500 4.617 -13.860 1.00 0.00 N ATOM 116 CA SER A 8 -10.511 3.342 -13.154 1.00 0.00 C ATOM 117 C SER A 8 -10.517 3.557 -11.646 1.00 0.00 C ATOM 118 O SER A 8 -11.089 2.766 -10.896 1.00 0.00 O ATOM 119 CB SER A 8 -9.297 2.503 -13.555 1.00 0.00 C ATOM 120 OG SER A 8 -9.652 1.515 -14.506 1.00 0.00 O ATOM 0 H SER A 8 -9.685 4.764 -14.456 1.00 0.00 H new ATOM 0 HA SER A 8 -11.420 2.809 -13.432 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.524 3.151 -13.970 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.873 2.026 -12.671 1.00 0.00 H new ATOM 0 HG SER A 8 -8.858 0.993 -14.747 1.00 0.00 H new ATOM 126 N ASP A 9 -9.876 4.634 -11.209 1.00 0.00 N ATOM 127 CA ASP A 9 -9.806 4.953 -9.790 1.00 0.00 C ATOM 128 C ASP A 9 -11.201 5.020 -9.176 1.00 0.00 C ATOM 129 O ASP A 9 -11.417 4.558 -8.055 1.00 0.00 O ATOM 130 CB ASP A 9 -9.080 6.280 -9.578 1.00 0.00 C ATOM 131 CG ASP A 9 -8.853 6.581 -8.110 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.801 6.168 -7.576 1.00 0.00 O ATOM 133 OD2 ASP A 9 -9.724 7.232 -7.496 1.00 0.00 O ATOM 0 H ASP A 9 -9.398 5.300 -11.816 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.248 4.159 -9.294 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.120 6.254 -10.094 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.661 7.086 -10.027 1.00 0.00 H new ATOM 138 N CYS A 10 -12.143 5.604 -9.911 1.00 0.00 N ATOM 139 CA CYS A 10 -13.510 5.738 -9.435 1.00 0.00 C ATOM 140 C CYS A 10 -14.473 5.039 -10.395 1.00 0.00 C ATOM 141 O CYS A 10 -14.046 4.419 -11.368 1.00 0.00 O ATOM 142 CB CYS A 10 -13.866 7.221 -9.319 1.00 0.00 C ATOM 143 SG CYS A 10 -12.474 8.314 -8.879 1.00 0.00 S ATOM 0 H CYS A 10 -11.981 5.992 -10.840 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.597 5.270 -8.455 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.284 7.554 -10.269 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.649 7.334 -8.569 1.00 0.00 H new ATOM 148 N PRO A 11 -15.790 5.132 -10.141 1.00 0.00 N ATOM 149 CA PRO A 11 -16.803 4.516 -10.985 1.00 0.00 C ATOM 150 C PRO A 11 -17.174 5.401 -12.170 1.00 0.00 C ATOM 151 O PRO A 11 -16.780 6.565 -12.233 1.00 0.00 O ATOM 152 CB PRO A 11 -18.007 4.349 -10.048 1.00 0.00 C ATOM 153 CG PRO A 11 -17.675 5.091 -8.785 1.00 0.00 C ATOM 154 CD PRO A 11 -16.399 5.845 -9.020 1.00 0.00 C ATOM 0 HA PRO A 11 -16.455 3.578 -11.418 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.912 4.749 -10.505 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.193 3.295 -9.841 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.481 5.776 -8.521 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.561 4.397 -7.952 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.588 6.891 -9.263 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.757 5.834 -8.139 1.00 0.00 H new ATOM 162 N SER A 12 -17.934 4.843 -13.104 1.00 0.00 N ATOM 163 CA SER A 12 -18.356 5.583 -14.286 1.00 0.00 C ATOM 164 C SER A 12 -18.974 6.924 -13.901 1.00 0.00 C ATOM 165 O SER A 12 -18.612 7.965 -14.448 1.00 0.00 O ATOM 166 CB SER A 12 -19.356 4.759 -15.097 1.00 0.00 C ATOM 167 OG SER A 12 -19.503 5.279 -16.406 1.00 0.00 O ATOM 0 H SER A 12 -18.271 3.881 -13.066 1.00 0.00 H new ATOM 0 HA SER A 12 -17.474 5.776 -14.897 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.020 3.723 -15.149 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.323 4.756 -14.593 1.00 0.00 H new ATOM 0 HG SER A 12 -20.146 4.733 -16.904 1.00 0.00 H new ATOM 173 N ASN A 13 -19.911 6.887 -12.960 1.00 0.00 N ATOM 174 CA ASN A 13 -20.589 8.095 -12.501 1.00 0.00 C ATOM 175 C ASN A 13 -19.590 9.202 -12.176 1.00 0.00 C ATOM 176 O ASN A 13 -19.907 10.387 -12.286 1.00 0.00 O ATOM 177 CB ASN A 13 -21.444 7.789 -11.269 1.00 0.00 C ATOM 178 CG ASN A 13 -22.811 8.442 -11.337 1.00 0.00 C ATOM 179 OD1 ASN A 13 -23.576 8.210 -12.273 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.124 9.265 -10.343 1.00 0.00 N ATOM 0 H ASN A 13 -20.219 6.031 -12.499 1.00 0.00 H new ATOM 0 HA ASN A 13 -21.233 8.442 -13.309 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.564 6.710 -11.173 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.924 8.133 -10.375 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.030 9.734 -10.335 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.459 9.428 -9.587 1.00 0.00 H new ATOM 187 N GLN A 14 -18.386 8.813 -11.771 1.00 0.00 N ATOM 188 CA GLN A 14 -17.349 9.780 -11.427 1.00 0.00 C ATOM 189 C GLN A 14 -16.190 9.721 -12.416 1.00 0.00 C ATOM 190 O GLN A 14 -16.264 9.035 -13.435 1.00 0.00 O ATOM 191 CB GLN A 14 -16.836 9.527 -10.009 1.00 0.00 C ATOM 192 CG GLN A 14 -17.940 9.241 -9.003 1.00 0.00 C ATOM 193 CD GLN A 14 -17.744 9.982 -7.695 1.00 0.00 C ATOM 194 OE1 GLN A 14 -17.882 11.203 -7.632 1.00 0.00 O ATOM 195 NE2 GLN A 14 -17.421 9.242 -6.641 1.00 0.00 N ATOM 0 H GLN A 14 -18.104 7.838 -11.673 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.791 10.775 -11.476 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.145 8.684 -10.027 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -16.269 10.397 -9.676 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.901 9.521 -9.434 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.979 8.169 -8.807 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -17.317 8.232 -6.739 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -17.277 9.683 -5.733 1.00 0.00 H new ATOM 204 N ALA A 15 -15.120 10.447 -12.108 1.00 0.00 N ATOM 205 CA ALA A 15 -13.944 10.481 -12.969 1.00 0.00 C ATOM 206 C ALA A 15 -12.727 10.994 -12.209 1.00 0.00 C ATOM 207 O ALA A 15 -12.838 11.436 -11.066 1.00 0.00 O ATOM 208 CB ALA A 15 -14.210 11.348 -14.189 1.00 0.00 C ATOM 0 H ALA A 15 -15.043 11.020 -11.268 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.733 9.464 -13.299 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.324 11.365 -14.824 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.050 10.939 -14.750 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.447 12.363 -13.870 1.00 0.00 H new ATOM 214 N CYS A 16 -11.564 10.936 -12.851 1.00 0.00 N ATOM 215 CA CYS A 16 -10.327 11.399 -12.234 1.00 0.00 C ATOM 216 C CYS A 16 -9.914 12.757 -12.795 1.00 0.00 C ATOM 217 O CYS A 16 -9.113 12.835 -13.727 1.00 0.00 O ATOM 218 CB CYS A 16 -9.207 10.379 -12.456 1.00 0.00 C ATOM 219 SG CYS A 16 -7.632 10.815 -11.650 1.00 0.00 S ATOM 0 H CYS A 16 -11.453 10.573 -13.798 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.503 11.507 -11.164 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.536 9.408 -12.085 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.037 10.270 -13.527 1.00 0.00 H new ATOM 224 N VAL A 17 -10.463 13.822 -12.221 1.00 0.00 N ATOM 225 CA VAL A 17 -10.150 15.176 -12.665 1.00 0.00 C ATOM 226 C VAL A 17 -8.909 15.711 -11.960 1.00 0.00 C ATOM 227 O VAL A 17 -8.802 15.647 -10.736 1.00 0.00 O ATOM 228 CB VAL A 17 -11.325 16.140 -12.409 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.986 17.539 -12.901 1.00 0.00 C ATOM 230 CG2 VAL A 17 -12.594 15.627 -13.071 1.00 0.00 C ATOM 0 H VAL A 17 -11.127 13.774 -11.448 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.963 15.120 -13.737 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.500 16.190 -11.334 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.828 18.205 -12.712 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.106 17.907 -12.373 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.781 17.509 -13.971 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.411 16.322 -12.878 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.435 15.543 -14.146 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.847 14.648 -12.664 1.00 0.00 H new ATOM 240 N ASN A 18 -7.970 16.236 -12.742 1.00 0.00 N ATOM 241 CA ASN A 18 -6.733 16.781 -12.193 1.00 0.00 C ATOM 242 C ASN A 18 -6.093 15.799 -11.217 1.00 0.00 C ATOM 243 O ASN A 18 -5.743 16.160 -10.093 1.00 0.00 O ATOM 244 CB ASN A 18 -7.000 18.115 -11.492 1.00 0.00 C ATOM 245 CG ASN A 18 -5.727 18.894 -11.229 1.00 0.00 C ATOM 246 OD1 ASN A 18 -4.724 18.335 -10.785 1.00 0.00 O ATOM 247 ND2 ASN A 18 -5.760 20.193 -11.500 1.00 0.00 N ATOM 0 H ASN A 18 -8.042 16.295 -13.758 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.043 16.948 -13.020 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.671 18.717 -12.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.511 17.930 -10.547 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.933 20.768 -11.341 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.613 20.616 -11.867 1.00 0.00 H new ATOM 254 N GLN A 19 -5.938 14.557 -11.659 1.00 0.00 N ATOM 255 CA GLN A 19 -5.336 13.522 -10.838 1.00 0.00 C ATOM 256 C GLN A 19 -6.076 13.367 -9.513 1.00 0.00 C ATOM 257 O GLN A 19 -5.512 12.890 -8.529 1.00 0.00 O ATOM 258 CB GLN A 19 -3.871 13.856 -10.589 1.00 0.00 C ATOM 259 CG GLN A 19 -3.062 14.023 -11.865 1.00 0.00 C ATOM 260 CD GLN A 19 -2.842 12.710 -12.590 1.00 0.00 C ATOM 261 OE1 GLN A 19 -3.318 12.519 -13.709 1.00 0.00 O ATOM 262 NE2 GLN A 19 -2.120 11.798 -11.952 1.00 0.00 N ATOM 0 H GLN A 19 -6.224 14.244 -12.587 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.407 12.574 -11.371 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.810 14.775 -10.007 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.424 13.066 -9.985 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.576 14.719 -12.528 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.096 14.467 -11.623 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.745 12.001 -11.025 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.939 10.894 -12.388 1.00 0.00 H new ATOM 271 N LYS A 20 -7.343 13.770 -9.495 1.00 0.00 N ATOM 272 CA LYS A 20 -8.160 13.671 -8.289 1.00 0.00 C ATOM 273 C LYS A 20 -9.613 13.366 -8.641 1.00 0.00 C ATOM 274 O LYS A 20 -10.217 14.042 -9.475 1.00 0.00 O ATOM 275 CB LYS A 20 -8.081 14.968 -7.480 1.00 0.00 C ATOM 276 CG LYS A 20 -9.035 15.003 -6.295 1.00 0.00 C ATOM 277 CD LYS A 20 -8.607 16.031 -5.261 1.00 0.00 C ATOM 278 CE LYS A 20 -9.396 17.321 -5.399 1.00 0.00 C ATOM 279 NZ LYS A 20 -9.220 17.937 -6.743 1.00 0.00 N ATOM 0 H LYS A 20 -7.826 14.168 -10.300 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.770 12.852 -7.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.061 15.100 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.299 15.810 -8.137 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.041 15.235 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.077 14.017 -5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.748 15.622 -4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.543 16.240 -5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.453 17.120 -5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.077 18.026 -4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.646 18.886 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.206 18.012 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.685 17.344 -7.460 1.00 0.00 H new ATOM 293 N CYS A 21 -10.168 12.344 -7.999 1.00 0.00 N ATOM 294 CA CYS A 21 -11.550 11.949 -8.242 1.00 0.00 C ATOM 295 C CYS A 21 -12.490 13.143 -8.095 1.00 0.00 C ATOM 296 O CYS A 21 -12.370 13.928 -7.155 1.00 0.00 O ATOM 297 CB CYS A 21 -11.962 10.838 -7.275 1.00 0.00 C ATOM 298 SG CYS A 21 -13.360 9.827 -7.857 1.00 0.00 S ATOM 0 H CYS A 21 -9.682 11.774 -7.306 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.622 11.576 -9.264 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.105 10.187 -7.100 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.225 11.285 -6.316 1.00 0.00 H new ATOM 303 N ARG A 22 -13.425 13.272 -9.031 1.00 0.00 N ATOM 304 CA ARG A 22 -14.385 14.369 -9.005 1.00 0.00 C ATOM 305 C ARG A 22 -15.609 14.042 -9.854 1.00 0.00 C ATOM 306 O ARG A 22 -15.727 12.943 -10.394 1.00 0.00 O ATOM 307 CB ARG A 22 -13.732 15.659 -9.506 1.00 0.00 C ATOM 308 CG ARG A 22 -12.701 16.233 -8.548 1.00 0.00 C ATOM 309 CD ARG A 22 -12.350 17.669 -8.904 1.00 0.00 C ATOM 310 NE ARG A 22 -12.320 18.533 -7.727 1.00 0.00 N ATOM 311 CZ ARG A 22 -12.441 19.856 -7.780 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.595 20.464 -8.948 1.00 0.00 N ATOM 313 NH2 ARG A 22 -12.409 20.572 -6.663 1.00 0.00 N ATOM 0 H ARG A 22 -13.538 12.631 -9.816 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.708 14.511 -7.974 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.254 15.465 -10.466 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.508 16.405 -9.681 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.087 16.193 -7.529 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.800 15.620 -8.571 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.378 17.693 -9.396 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.078 18.054 -9.618 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.199 18.097 -6.813 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.621 19.917 -9.808 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.688 21.479 -8.986 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.291 20.107 -5.763 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.502 21.587 -6.705 1.00 0.00 H new ATOM 327 N ASP A 23 -16.516 15.006 -9.968 1.00 0.00 N ATOM 328 CA ASP A 23 -17.732 14.824 -10.752 1.00 0.00 C ATOM 329 C ASP A 23 -17.731 15.743 -11.972 1.00 0.00 C ATOM 330 O ASP A 23 -18.062 16.924 -11.868 1.00 0.00 O ATOM 331 CB ASP A 23 -18.963 15.101 -9.886 1.00 0.00 C ATOM 332 CG ASP A 23 -20.261 14.857 -10.630 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.315 13.904 -11.434 1.00 0.00 O ATOM 334 OD2 ASP A 23 -21.226 15.619 -10.405 1.00 0.00 O ATOM 0 H ASP A 23 -16.432 15.922 -9.527 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.766 13.791 -11.099 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.931 14.467 -9.000 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.935 16.134 -9.540 1.00 0.00 H new ATOM 339 N PRO A 24 -17.357 15.212 -13.149 1.00 0.00 N ATOM 340 CA PRO A 24 -17.314 15.994 -14.389 1.00 0.00 C ATOM 341 C PRO A 24 -18.705 16.388 -14.875 1.00 0.00 C ATOM 342 O PRO A 24 -19.386 17.153 -14.161 1.00 0.00 O ATOM 343 CB PRO A 24 -16.642 15.047 -15.386 1.00 0.00 C ATOM 344 CG PRO A 24 -16.920 13.682 -14.861 1.00 0.00 C ATOM 345 CD PRO A 24 -16.948 13.811 -13.363 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.101 15.929 -15.967 1.00 0.00 O ATOM 0 HA PRO A 24 -16.784 16.937 -14.257 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.049 15.175 -16.389 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.570 15.236 -15.450 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.871 13.305 -15.238 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.150 12.978 -15.178 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.654 13.113 -12.913 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -15.972 13.606 -12.924 1.00 0.00 H new TER 354 PRO A 24