USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 4 LYS NZ :NH3+ -179:sc= -0.0455 (180deg=-0.047) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00528 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.4) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0639 K(o=-0.064,f=-1.3) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 -5.817 -1.427 -3.883 1.00 0.00 N ATOM 49 CA LYS A 4 -5.511 -1.579 -2.468 1.00 0.00 C ATOM 50 C LYS A 4 -6.093 -0.419 -1.652 1.00 0.00 C ATOM 51 O LYS A 4 -6.145 0.709 -2.148 1.00 0.00 O ATOM 52 CB LYS A 4 -3.992 -1.755 -2.285 1.00 0.00 C ATOM 53 CG LYS A 4 -3.649 -3.222 -1.949 1.00 0.00 C ATOM 54 CD LYS A 4 -3.093 -3.428 -0.525 1.00 0.00 C ATOM 55 CE LYS A 4 -3.837 -4.531 0.245 1.00 0.00 C ATOM 56 NZ LYS A 4 -2.911 -5.483 0.904 1.00 0.00 N ATOM 0 HA LYS A 4 -5.989 -2.479 -2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.474 -1.455 -3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.639 -1.102 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.546 -3.830 -2.069 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.917 -3.587 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.035 -3.682 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.165 -2.492 0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.480 -4.075 0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.486 -5.075 -0.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.460 -6.217 1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.302 -5.927 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.321 -4.973 1.592 1.00 0.00 H new ATOM 70 N PRO A 5 -6.522 -0.688 -0.403 1.00 0.00 N ATOM 71 CA PRO A 5 -7.020 0.345 0.490 1.00 0.00 C ATOM 72 C PRO A 5 -5.861 1.248 0.921 1.00 0.00 C ATOM 73 O PRO A 5 -4.720 0.801 0.973 1.00 0.00 O ATOM 74 CB PRO A 5 -7.659 -0.412 1.660 1.00 0.00 C ATOM 75 CG PRO A 5 -6.954 -1.769 1.703 1.00 0.00 C ATOM 76 CD PRO A 5 -6.363 -1.950 0.308 1.00 0.00 C ATOM 0 HA PRO A 5 -7.754 1.006 0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.526 0.129 2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.732 -0.532 1.511 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.176 -1.786 2.467 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.653 -2.570 1.943 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.310 -2.225 0.371 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.871 -2.755 -0.222 1.00 0.00 H new ATOM 84 N GLU A 6 -6.168 2.510 1.235 1.00 0.00 N ATOM 85 CA GLU A 6 -5.233 3.544 1.689 1.00 0.00 C ATOM 86 C GLU A 6 -6.030 4.819 1.999 1.00 0.00 C ATOM 87 O GLU A 6 -6.887 5.222 1.212 1.00 0.00 O ATOM 88 CB GLU A 6 -4.149 3.820 0.627 1.00 0.00 C ATOM 89 CG GLU A 6 -3.150 4.892 1.074 1.00 0.00 C ATOM 90 CD GLU A 6 -1.753 4.661 0.487 1.00 0.00 C ATOM 91 OE1 GLU A 6 -0.982 3.924 1.140 1.00 0.00 O ATOM 92 OE2 GLU A 6 -1.468 5.231 -0.593 1.00 0.00 O ATOM 0 H GLU A 6 -7.126 2.856 1.176 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.721 3.201 2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.613 2.896 0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.626 4.136 -0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.513 5.874 0.770 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.089 4.898 2.162 1.00 0.00 H new ATOM 99 N ALA A 7 -5.755 5.429 3.155 1.00 0.00 N ATOM 100 CA ALA A 7 -6.342 6.694 3.607 1.00 0.00 C ATOM 101 C ALA A 7 -5.461 7.332 4.709 1.00 0.00 C ATOM 102 O ALA A 7 -5.834 7.321 5.882 1.00 0.00 O ATOM 103 CB ALA A 7 -7.791 6.443 4.064 1.00 0.00 C ATOM 0 H ALA A 7 -5.093 5.041 3.827 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.375 7.412 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.234 7.380 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.372 6.047 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.795 5.724 4.883 1.00 0.00 H new ATOM 109 N PRO A 8 -4.268 7.853 4.361 1.00 0.00 N ATOM 110 CA PRO A 8 -3.377 8.508 5.308 1.00 0.00 C ATOM 111 C PRO A 8 -3.877 9.918 5.637 1.00 0.00 C ATOM 112 O PRO A 8 -4.311 10.656 4.755 1.00 0.00 O ATOM 113 CB PRO A 8 -2.009 8.550 4.629 1.00 0.00 C ATOM 114 CG PRO A 8 -2.309 8.467 3.129 1.00 0.00 C ATOM 115 CD PRO A 8 -3.733 7.936 3.015 1.00 0.00 C ATOM 0 HA PRO A 8 -3.331 7.972 6.256 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.474 9.468 4.875 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.382 7.719 4.953 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.219 9.446 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.604 7.805 2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.342 8.597 2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.741 6.957 2.536 1.00 0.00 H new ATOM 123 N GLY A 9 -3.767 10.292 6.912 1.00 0.00 N ATOM 124 CA GLY A 9 -4.245 11.576 7.433 1.00 0.00 C ATOM 125 C GLY A 9 -4.788 11.426 8.850 1.00 0.00 C ATOM 126 O GLY A 9 -5.674 10.608 9.074 1.00 0.00 O ATOM 0 H GLY A 9 -3.336 9.703 7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.430 12.300 7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.025 11.969 6.781 1.00 0.00 H new ATOM 130 N GLU A 10 -4.218 12.171 9.809 1.00 0.00 N ATOM 131 CA GLU A 10 -4.548 12.161 11.246 1.00 0.00 C ATOM 132 C GLU A 10 -4.657 10.760 11.907 1.00 0.00 C ATOM 133 O GLU A 10 -5.204 10.618 12.999 1.00 0.00 O ATOM 134 CB GLU A 10 -5.753 13.100 11.500 1.00 0.00 C ATOM 135 CG GLU A 10 -5.331 14.515 11.960 1.00 0.00 C ATOM 136 CD GLU A 10 -4.864 15.490 10.857 1.00 0.00 C ATOM 137 OE1 GLU A 10 -4.395 15.017 9.794 1.00 0.00 O ATOM 138 OE2 GLU A 10 -4.882 16.717 11.126 1.00 0.00 O ATOM 0 H GLU A 10 -3.473 12.834 9.593 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.685 12.561 11.778 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.342 13.182 10.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.399 12.656 12.257 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.173 14.969 12.482 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.525 14.411 12.686 1.00 0.00 H new ATOM 145 N ASP A 11 -4.090 9.734 11.262 1.00 0.00 N ATOM 146 CA ASP A 11 -4.188 8.309 11.613 1.00 0.00 C ATOM 147 C ASP A 11 -3.000 7.502 11.047 1.00 0.00 C ATOM 148 O ASP A 11 -3.069 6.285 10.920 1.00 0.00 O ATOM 149 CB ASP A 11 -5.532 7.761 11.084 1.00 0.00 C ATOM 150 CG ASP A 11 -6.015 6.492 11.806 1.00 0.00 C ATOM 151 OD1 ASP A 11 -5.789 6.385 13.034 1.00 0.00 O ATOM 152 OD2 ASP A 11 -6.676 5.664 11.134 1.00 0.00 O ATOM 0 H ASP A 11 -3.516 9.883 10.432 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.149 8.205 12.697 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.293 8.535 11.183 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.432 7.546 10.020 1.00 0.00 H new ATOM 157 N ALA A 12 -1.932 8.199 10.637 1.00 0.00 N ATOM 158 CA ALA A 12 -0.754 7.666 9.960 1.00 0.00 C ATOM 159 C ALA A 12 0.248 8.797 9.677 1.00 0.00 C ATOM 160 O ALA A 12 -0.141 9.903 9.298 1.00 0.00 O ATOM 161 CB ALA A 12 -1.181 6.967 8.656 1.00 0.00 C ATOM 0 H ALA A 12 -1.869 9.207 10.780 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.264 6.934 10.602 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.301 6.569 8.151 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.866 6.151 8.888 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.679 7.685 8.005 1.00 0.00 H new ATOM 167 N SER A 13 1.544 8.511 9.853 1.00 0.00 N ATOM 168 CA SER A 13 2.654 9.385 9.457 1.00 0.00 C ATOM 169 C SER A 13 3.263 8.953 8.117 1.00 0.00 C ATOM 170 O SER A 13 2.804 7.999 7.489 1.00 0.00 O ATOM 171 CB SER A 13 3.725 9.416 10.564 1.00 0.00 C ATOM 172 OG SER A 13 3.970 10.761 10.921 1.00 0.00 O ATOM 0 H SER A 13 1.857 7.642 10.286 1.00 0.00 H new ATOM 0 HA SER A 13 2.260 10.392 9.322 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.387 8.850 11.432 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.644 8.945 10.214 1.00 0.00 H new ATOM 0 HG SER A 13 4.649 10.794 11.627 1.00 0.00 H new ATOM 178 N ALA A 14 4.351 9.618 7.710 1.00 0.00 N ATOM 179 CA ALA A 14 5.149 9.232 6.546 1.00 0.00 C ATOM 180 C ALA A 14 5.666 7.774 6.611 1.00 0.00 C ATOM 181 O ALA A 14 5.959 7.186 5.573 1.00 0.00 O ATOM 182 CB ALA A 14 6.297 10.242 6.402 1.00 0.00 C ATOM 0 H ALA A 14 4.704 10.448 8.187 1.00 0.00 H new ATOM 0 HA ALA A 14 4.512 9.256 5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.909 9.977 5.540 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.886 11.242 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.912 10.225 7.302 1.00 0.00 H new ATOM 188 N GLU A 15 5.731 7.170 7.808 1.00 0.00 N ATOM 189 CA GLU A 15 6.172 5.785 8.013 1.00 0.00 C ATOM 190 C GLU A 15 5.045 4.754 7.865 1.00 0.00 C ATOM 191 O GLU A 15 5.244 3.701 7.257 1.00 0.00 O ATOM 192 CB GLU A 15 6.789 5.648 9.414 1.00 0.00 C ATOM 193 CG GLU A 15 7.864 4.551 9.426 1.00 0.00 C ATOM 194 CD GLU A 15 9.084 4.926 8.569 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.599 6.050 8.760 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.479 4.099 7.712 1.00 0.00 O ATOM 0 H GLU A 15 5.473 7.641 8.675 1.00 0.00 H new ATOM 0 HA GLU A 15 6.904 5.574 7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.228 6.598 9.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.010 5.410 10.139 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.184 4.370 10.452 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.435 3.620 9.057 1.00 0.00 H new ATOM 203 N GLU A 16 3.847 5.065 8.382 1.00 0.00 N ATOM 204 CA GLU A 16 2.647 4.236 8.212 1.00 0.00 C ATOM 205 C GLU A 16 2.391 3.938 6.733 1.00 0.00 C ATOM 206 O GLU A 16 1.953 2.846 6.395 1.00 0.00 O ATOM 207 CB GLU A 16 1.429 4.928 8.843 1.00 0.00 C ATOM 208 CG GLU A 16 1.076 4.390 10.245 1.00 0.00 C ATOM 209 CD GLU A 16 -0.204 3.538 10.318 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.668 3.051 9.262 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.665 3.336 11.464 1.00 0.00 O ATOM 0 H GLU A 16 3.684 5.907 8.935 1.00 0.00 H new ATOM 0 HA GLU A 16 2.812 3.287 8.721 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.624 5.998 8.911 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.568 4.802 8.186 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.912 3.792 10.608 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.970 5.235 10.925 1.00 0.00 H new ATOM 218 N LEU A 17 2.766 4.860 5.840 1.00 0.00 N ATOM 219 CA LEU A 17 2.724 4.648 4.402 1.00 0.00 C ATOM 220 C LEU A 17 3.589 3.476 3.945 1.00 0.00 C ATOM 221 O LEU A 17 3.089 2.605 3.241 1.00 0.00 O ATOM 222 CB LEU A 17 3.118 5.952 3.687 1.00 0.00 C ATOM 223 CG LEU A 17 2.219 6.281 2.485 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.739 6.329 2.867 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.653 7.632 1.904 1.00 0.00 C ATOM 0 H LEU A 17 3.110 5.783 6.106 1.00 0.00 H new ATOM 0 HA LEU A 17 1.703 4.377 4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.076 6.776 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.151 5.875 3.349 1.00 0.00 H new ATOM 0 HG LEU A 17 2.332 5.489 1.744 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.143 6.565 1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.434 5.360 3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.584 7.096 3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.024 7.880 1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.551 8.405 2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.693 7.573 1.584 1.00 0.00 H new ATOM 237 N SER A 18 4.858 3.418 4.366 1.00 0.00 N ATOM 238 CA SER A 18 5.731 2.268 4.116 1.00 0.00 C ATOM 239 C SER A 18 5.120 0.989 4.698 1.00 0.00 C ATOM 240 O SER A 18 5.043 -0.023 4.002 1.00 0.00 O ATOM 241 CB SER A 18 7.130 2.534 4.681 1.00 0.00 C ATOM 242 OG SER A 18 8.020 1.512 4.287 1.00 0.00 O ATOM 0 H SER A 18 5.308 4.169 4.890 1.00 0.00 H new ATOM 0 HA SER A 18 5.826 2.123 3.040 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.495 3.499 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.086 2.588 5.769 1.00 0.00 H new ATOM 0 HG SER A 18 8.911 1.695 4.653 1.00 0.00 H new ATOM 248 N ARG A 19 4.576 1.057 5.926 1.00 0.00 N ATOM 249 CA ARG A 19 3.856 -0.055 6.571 1.00 0.00 C ATOM 250 C ARG A 19 2.636 -0.534 5.757 1.00 0.00 C ATOM 251 O ARG A 19 2.266 -1.704 5.845 1.00 0.00 O ATOM 252 CB ARG A 19 3.449 0.375 7.994 1.00 0.00 C ATOM 253 CG ARG A 19 3.107 -0.794 8.932 1.00 0.00 C ATOM 254 CD ARG A 19 4.191 -1.086 9.987 1.00 0.00 C ATOM 255 NE ARG A 19 5.228 -2.024 9.513 1.00 0.00 N ATOM 256 CZ ARG A 19 5.065 -3.317 9.249 1.00 0.00 C ATOM 257 NH1 ARG A 19 3.890 -3.900 9.337 1.00 0.00 N ATOM 258 NH2 ARG A 19 6.086 -4.056 8.882 1.00 0.00 N ATOM 0 H ARG A 19 4.625 1.895 6.505 1.00 0.00 H new ATOM 0 HA ARG A 19 4.527 -0.912 6.621 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.262 0.953 8.433 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.586 1.038 7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.168 -0.576 9.441 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.945 -1.691 8.334 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.665 -0.149 10.280 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.719 -1.497 10.879 1.00 0.00 H new ATOM 0 HE ARG A 19 6.163 -1.642 9.374 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.071 -3.358 9.614 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.797 -4.894 9.128 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.013 -3.639 8.798 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.952 -5.047 8.681 1.00 0.00 H new ATOM 272 N TYR A 20 2.034 0.350 4.955 1.00 0.00 N ATOM 273 CA TYR A 20 0.852 0.102 4.130 1.00 0.00 C ATOM 274 C TYR A 20 1.223 -0.396 2.726 1.00 0.00 C ATOM 275 O TYR A 20 0.786 -1.467 2.304 1.00 0.00 O ATOM 276 CB TYR A 20 0.020 1.394 4.039 1.00 0.00 C ATOM 277 CG TYR A 20 -1.476 1.181 4.076 1.00 0.00 C ATOM 278 CD1 TYR A 20 -2.077 0.155 3.321 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.265 2.015 4.892 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.461 -0.055 3.405 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.659 1.838 4.941 1.00 0.00 C ATOM 282 CZ TYR A 20 -4.255 0.800 4.195 1.00 0.00 C ATOM 283 OH TYR A 20 -5.607 0.671 4.187 1.00 0.00 O ATOM 0 H TYR A 20 2.377 1.306 4.860 1.00 0.00 H new ATOM 0 HA TYR A 20 0.265 -0.686 4.602 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.301 2.051 4.862 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.278 1.913 3.115 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.473 -0.469 2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.799 2.791 5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.918 -0.871 2.865 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.269 2.492 5.546 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.003 1.337 4.787 1.00 0.00 H new ATOM 293 N TYR A 21 2.050 0.361 2.000 1.00 0.00 N ATOM 294 CA TYR A 21 2.564 0.007 0.677 1.00 0.00 C ATOM 295 C TYR A 21 3.289 -1.347 0.690 1.00 0.00 C ATOM 296 O TYR A 21 3.187 -2.112 -0.272 1.00 0.00 O ATOM 297 CB TYR A 21 3.482 1.133 0.168 1.00 0.00 C ATOM 298 CG TYR A 21 2.818 2.084 -0.808 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.442 1.613 -2.080 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.594 3.432 -0.465 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.853 2.486 -3.013 1.00 0.00 C ATOM 302 CE2 TYR A 21 1.997 4.311 -1.392 1.00 0.00 C ATOM 303 CZ TYR A 21 1.629 3.834 -2.669 1.00 0.00 C ATOM 304 OH TYR A 21 1.044 4.659 -3.576 1.00 0.00 O ATOM 0 H TYR A 21 2.390 1.265 2.328 1.00 0.00 H new ATOM 0 HA TYR A 21 1.722 -0.101 -0.007 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.846 1.703 1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.353 0.687 -0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.606 0.578 -2.341 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.881 3.793 0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.573 2.124 -3.991 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.822 5.343 -1.127 1.00 0.00 H new ATOM 0 HH TYR A 21 0.955 5.556 -3.193 1.00 0.00 H new ATOM 314 N ALA A 22 3.948 -1.690 1.804 1.00 0.00 N ATOM 315 CA ALA A 22 4.568 -2.994 2.022 1.00 0.00 C ATOM 316 C ALA A 22 3.562 -4.127 2.335 1.00 0.00 C ATOM 317 O ALA A 22 3.977 -5.265 2.547 1.00 0.00 O ATOM 318 CB ALA A 22 5.637 -2.839 3.109 1.00 0.00 C ATOM 0 H ALA A 22 4.065 -1.053 2.592 1.00 0.00 H new ATOM 0 HA ALA A 22 5.030 -3.315 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.115 -3.802 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.386 -2.118 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.171 -2.487 4.030 1.00 0.00 H new ATOM 324 N SER A 23 2.247 -3.855 2.326 1.00 0.00 N ATOM 325 CA SER A 23 1.186 -4.850 2.537 1.00 0.00 C ATOM 326 C SER A 23 0.641 -5.424 1.224 1.00 0.00 C ATOM 327 O SER A 23 0.268 -6.597 1.163 1.00 0.00 O ATOM 328 CB SER A 23 0.030 -4.208 3.307 1.00 0.00 C ATOM 329 OG SER A 23 -0.814 -5.218 3.815 1.00 0.00 O ATOM 0 H SER A 23 1.885 -2.915 2.168 1.00 0.00 H new ATOM 0 HA SER A 23 1.628 -5.671 3.102 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.417 -3.598 4.123 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.533 -3.544 2.652 1.00 0.00 H new ATOM 0 HG SER A 23 -1.554 -4.808 4.310 1.00 0.00 H new ATOM 335 N LEU A 24 0.598 -4.619 0.151 1.00 0.00 N ATOM 336 CA LEU A 24 0.243 -5.089 -1.195 1.00 0.00 C ATOM 337 C LEU A 24 1.188 -6.215 -1.619 1.00 0.00 C ATOM 338 O LEU A 24 0.728 -7.263 -2.066 1.00 0.00 O ATOM 339 CB LEU A 24 0.178 -3.889 -2.175 1.00 0.00 C ATOM 340 CG LEU A 24 1.037 -3.926 -3.455 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.436 -4.866 -4.507 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.197 -2.528 -4.071 1.00 0.00 C ATOM 0 H LEU A 24 0.809 -3.622 0.194 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.756 -5.526 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.862 -3.768 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.454 -2.993 -1.618 1.00 0.00 H new ATOM 0 HG LEU A 24 2.017 -4.299 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.067 -4.868 -5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.377 -5.876 -4.101 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.564 -4.523 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.808 -2.595 -4.971 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.216 -2.129 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.681 -1.867 -3.352 1.00 0.00 H new ATOM 354 N ARG A 25 2.493 -6.020 -1.398 1.00 0.00 N ATOM 355 CA ARG A 25 3.543 -6.979 -1.745 1.00 0.00 C ATOM 356 C ARG A 25 3.434 -8.293 -0.970 1.00 0.00 C ATOM 357 O ARG A 25 3.990 -9.303 -1.392 1.00 0.00 O ATOM 358 CB ARG A 25 4.916 -6.306 -1.543 1.00 0.00 C ATOM 359 CG ARG A 25 5.934 -6.779 -2.596 1.00 0.00 C ATOM 360 CD ARG A 25 6.893 -5.660 -3.053 1.00 0.00 C ATOM 361 NE ARG A 25 6.961 -5.560 -4.527 1.00 0.00 N ATOM 362 CZ ARG A 25 7.420 -6.474 -5.375 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.951 -7.598 -4.953 1.00 0.00 N ATOM 364 NH2 ARG A 25 7.329 -6.282 -6.671 1.00 0.00 N ATOM 0 H ARG A 25 2.855 -5.171 -0.963 1.00 0.00 H new ATOM 0 HA ARG A 25 3.421 -7.257 -2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.805 -5.223 -1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.291 -6.533 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.516 -7.604 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.398 -7.167 -3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.563 -4.707 -2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.890 -5.851 -2.656 1.00 0.00 H new ATOM 0 HE ARG A 25 6.617 -4.692 -4.939 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.019 -7.786 -3.953 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.296 -8.283 -5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.904 -5.428 -7.031 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.683 -6.987 -7.317 1.00 0.00 H new ATOM 378 N HIS A 26 2.679 -8.277 0.132 1.00 0.00 N ATOM 379 CA HIS A 26 2.354 -9.441 0.934 1.00 0.00 C ATOM 380 C HIS A 26 1.097 -10.130 0.394 1.00 0.00 C ATOM 381 O HIS A 26 1.174 -11.290 0.000 1.00 0.00 O ATOM 382 CB HIS A 26 2.237 -9.016 2.408 1.00 0.00 C ATOM 383 CG HIS A 26 2.782 -10.056 3.347 1.00 0.00 C ATOM 384 ND1 HIS A 26 3.982 -10.719 3.198 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.195 -10.508 4.496 1.00 0.00 C ATOM 386 CE1 HIS A 26 4.096 -11.579 4.223 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.046 -11.466 5.051 1.00 0.00 N ATOM 0 H HIS A 26 2.267 -7.418 0.496 1.00 0.00 H new ATOM 0 HA HIS A 26 3.149 -10.184 0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.773 -8.079 2.557 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.191 -8.826 2.647 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.247 -10.184 4.900 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.918 -12.266 4.362 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.898 -11.981 5.919 1.00 0.00 H new ATOM 395 N TYR A 27 -0.025 -9.398 0.295 1.00 0.00 N ATOM 396 CA TYR A 27 -1.284 -9.873 -0.292 1.00 0.00 C ATOM 397 C TYR A 27 -1.093 -10.483 -1.691 1.00 0.00 C ATOM 398 O TYR A 27 -1.700 -11.507 -1.996 1.00 0.00 O ATOM 399 CB TYR A 27 -2.301 -8.722 -0.326 1.00 0.00 C ATOM 400 CG TYR A 27 -3.482 -8.934 -1.261 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.315 -10.066 -1.122 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.707 -8.029 -2.318 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.334 -10.318 -2.061 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.743 -8.261 -3.240 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.537 -9.421 -3.135 1.00 0.00 C ATOM 406 OH TYR A 27 -6.451 -9.694 -4.104 1.00 0.00 O ATOM 0 H TYR A 27 -0.081 -8.436 0.630 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.664 -10.676 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.680 -8.563 0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.784 -7.809 -0.620 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.170 -10.741 -0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.082 -7.154 -2.420 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.958 -11.194 -1.961 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.931 -7.549 -4.030 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.457 -8.968 -4.762 1.00 0.00 H new ATOM 416 N LEU A 28 -0.227 -9.888 -2.523 1.00 0.00 N ATOM 417 CA LEU A 28 0.103 -10.415 -3.845 1.00 0.00 C ATOM 418 C LEU A 28 0.693 -11.822 -3.758 1.00 0.00 C ATOM 419 O LEU A 28 0.112 -12.762 -4.292 1.00 0.00 O ATOM 420 CB LEU A 28 1.062 -9.468 -4.593 1.00 0.00 C ATOM 421 CG LEU A 28 0.370 -8.706 -5.731 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.331 -7.676 -6.328 1.00 0.00 C ATOM 423 CD2 LEU A 28 -0.042 -9.658 -6.858 1.00 0.00 C ATOM 0 H LEU A 28 0.264 -9.024 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.826 -10.480 -4.411 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.485 -8.754 -3.887 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.893 -10.045 -4.999 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.512 -8.222 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.833 -7.139 -7.135 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.634 -6.970 -5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.212 -8.185 -6.720 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.530 -9.093 -7.652 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.843 -10.154 -7.257 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.732 -10.406 -6.468 1.00 0.00 H new ATOM 435 N ASN A 29 1.832 -11.973 -3.072 1.00 0.00 N ATOM 436 CA ASN A 29 2.478 -13.274 -2.913 1.00 0.00 C ATOM 437 C ASN A 29 1.565 -14.285 -2.198 1.00 0.00 C ATOM 438 O ASN A 29 1.637 -15.477 -2.487 1.00 0.00 O ATOM 439 CB ASN A 29 3.825 -13.105 -2.187 1.00 0.00 C ATOM 440 CG ASN A 29 4.940 -13.953 -2.792 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.738 -14.879 -3.567 1.00 0.00 O ATOM 442 ND2 ASN A 29 6.172 -13.637 -2.458 1.00 0.00 N ATOM 0 H ASN A 29 2.325 -11.204 -2.617 1.00 0.00 H new ATOM 0 HA ASN A 29 2.670 -13.685 -3.904 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.118 -12.055 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.702 -13.372 -1.138 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.956 -14.163 -2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.344 -12.866 -1.813 1.00 0.00 H new ATOM 449 N LEU A 30 0.653 -13.796 -1.343 1.00 0.00 N ATOM 450 CA LEU A 30 -0.409 -14.566 -0.693 1.00 0.00 C ATOM 451 C LEU A 30 -1.444 -15.181 -1.655 1.00 0.00 C ATOM 452 O LEU A 30 -2.258 -16.000 -1.227 1.00 0.00 O ATOM 453 CB LEU A 30 -1.109 -13.692 0.372 1.00 0.00 C ATOM 454 CG LEU A 30 -0.755 -14.023 1.833 1.00 0.00 C ATOM 455 CD1 LEU A 30 -1.564 -13.108 2.771 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.031 -15.498 2.154 1.00 0.00 C ATOM 0 H LEU A 30 0.638 -12.811 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 30 0.083 -15.419 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.859 -12.648 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.187 -13.789 0.246 1.00 0.00 H new ATOM 0 HG LEU A 30 0.311 -13.850 1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.316 -13.339 3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.320 -12.066 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.629 -13.270 2.608 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.771 -15.699 3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.088 -15.713 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.431 -16.131 1.500 1.00 0.00 H new ATOM 468 N VAL A 31 -1.409 -14.812 -2.939 1.00 0.00 N ATOM 469 CA VAL A 31 -2.243 -15.367 -4.016 1.00 0.00 C ATOM 470 C VAL A 31 -1.397 -16.198 -5.000 1.00 0.00 C ATOM 471 O VAL A 31 -1.943 -16.953 -5.806 1.00 0.00 O ATOM 472 CB VAL A 31 -2.994 -14.206 -4.704 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.814 -14.641 -5.928 1.00 0.00 C ATOM 474 CG2 VAL A 31 -3.964 -13.508 -3.734 1.00 0.00 C ATOM 0 H VAL A 31 -0.773 -14.088 -3.273 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.980 -16.057 -3.604 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.204 -13.529 -5.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.313 -13.773 -6.359 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.151 -15.084 -6.671 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.560 -15.375 -5.624 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.475 -12.696 -4.252 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.699 -14.228 -3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.406 -13.105 -2.889 1.00 0.00 H new ATOM 484 N THR A 32 -0.067 -16.095 -4.917 1.00 0.00 N ATOM 485 CA THR A 32 0.899 -16.811 -5.754 1.00 0.00 C ATOM 486 C THR A 32 1.256 -18.160 -5.097 1.00 0.00 C ATOM 487 O THR A 32 0.567 -18.609 -4.183 1.00 0.00 O ATOM 488 CB THR A 32 2.137 -15.919 -6.013 1.00 0.00 C ATOM 489 OG1 THR A 32 1.775 -14.565 -6.175 1.00 0.00 O ATOM 490 CG2 THR A 32 2.886 -16.303 -7.301 1.00 0.00 C ATOM 0 H THR A 32 0.384 -15.484 -4.236 1.00 0.00 H new ATOM 0 HA THR A 32 0.463 -17.034 -6.728 1.00 0.00 H new ATOM 0 HB THR A 32 2.771 -16.068 -5.139 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.579 -14.028 -6.335 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.745 -15.645 -7.432 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.228 -17.336 -7.229 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.217 -16.201 -8.155 1.00 0.00 H new ATOM 498 N ARG A 33 2.334 -18.831 -5.545 1.00 0.00 N ATOM 499 CA ARG A 33 2.811 -20.094 -4.951 1.00 0.00 C ATOM 500 C ARG A 33 2.997 -19.998 -3.434 1.00 0.00 C ATOM 501 O ARG A 33 2.666 -20.942 -2.715 1.00 0.00 O ATOM 502 CB ARG A 33 4.144 -20.524 -5.590 1.00 0.00 C ATOM 503 CG ARG A 33 3.981 -21.422 -6.828 1.00 0.00 C ATOM 504 CD ARG A 33 4.492 -20.780 -8.122 1.00 0.00 C ATOM 505 NE ARG A 33 3.396 -20.186 -8.904 1.00 0.00 N ATOM 506 CZ ARG A 33 3.529 -19.444 -9.995 1.00 0.00 C ATOM 507 NH1 ARG A 33 4.711 -19.083 -10.441 1.00 0.00 N ATOM 508 NH2 ARG A 33 2.464 -19.055 -10.656 1.00 0.00 N ATOM 0 H ARG A 33 2.900 -18.511 -6.331 1.00 0.00 H new ATOM 0 HA ARG A 33 2.039 -20.837 -5.152 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.705 -19.633 -5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.739 -21.053 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.515 -22.358 -6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.927 -21.673 -6.948 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.226 -20.011 -7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.003 -21.531 -8.724 1.00 0.00 H new ATOM 0 HE ARG A 33 2.446 -20.361 -8.577 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.554 -19.374 -9.945 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.786 -18.512 -11.283 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.535 -19.323 -10.330 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.565 -18.484 -11.495 1.00 0.00 H new