USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 162 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 3 THR OG1 : rot 26:sc= 1.32 USER MOD Single : A 8 SER OG : rot -79:sc= 0.811 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.055) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -5.751 2.607 1.004 1.00 0.00 N ATOM 31 CA THR A 3 -5.462 1.421 1.744 1.00 0.00 C ATOM 32 C THR A 3 -5.261 0.261 0.767 1.00 0.00 C ATOM 33 O THR A 3 -5.925 0.183 -0.283 1.00 0.00 O ATOM 34 CB THR A 3 -6.566 1.103 2.812 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.196 -0.041 3.619 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.928 0.851 2.166 1.00 0.00 C ATOM 0 HA THR A 3 -4.543 1.575 2.309 1.00 0.00 H new ATOM 0 HB THR A 3 -6.646 1.983 3.451 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.220 -0.126 3.638 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.664 0.635 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.236 1.736 1.610 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.857 0.002 1.486 1.00 0.00 H new ATOM 44 N TRP A 4 -4.304 -0.582 1.074 1.00 0.00 N ATOM 45 CA TRP A 4 -3.975 -1.720 0.258 1.00 0.00 C ATOM 46 C TRP A 4 -3.947 -2.900 1.184 1.00 0.00 C ATOM 47 O TRP A 4 -3.070 -3.003 2.033 1.00 0.00 O ATOM 48 CB TRP A 4 -2.590 -1.532 -0.380 1.00 0.00 C ATOM 49 CG TRP A 4 -2.397 -0.186 -0.991 1.00 0.00 C ATOM 50 CD1 TRP A 4 -1.645 0.831 -0.491 1.00 0.00 C ATOM 51 CD2 TRP A 4 -2.998 0.311 -2.185 1.00 0.00 C ATOM 52 NE1 TRP A 4 -1.736 1.924 -1.305 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.557 1.633 -2.351 1.00 0.00 C ATOM 54 CE3 TRP A 4 -3.860 -0.235 -3.130 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -2.946 2.418 -3.419 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.251 0.547 -4.196 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.793 1.862 -4.330 1.00 0.00 C ATOM 0 H TRP A 4 -3.726 -0.493 1.910 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.698 -1.853 -0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.824 -1.691 0.379 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.444 -2.294 -1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.062 0.782 0.416 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.264 2.816 -1.153 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.216 -1.250 -3.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.593 3.433 -3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.921 0.138 -4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.118 2.450 -5.175 1.00 0.00 H new ATOM 68 N ARG A 5 -4.894 -3.758 1.068 1.00 0.00 N ATOM 69 CA ARG A 5 -5.028 -4.835 2.010 1.00 0.00 C ATOM 70 C ARG A 5 -4.935 -6.158 1.316 1.00 0.00 C ATOM 71 O ARG A 5 -5.750 -6.477 0.461 1.00 0.00 O ATOM 72 CB ARG A 5 -6.355 -4.717 2.753 1.00 0.00 C ATOM 73 CG ARG A 5 -6.560 -3.358 3.383 1.00 0.00 C ATOM 74 CD ARG A 5 -7.894 -3.242 4.067 1.00 0.00 C ATOM 75 NE ARG A 5 -8.111 -1.879 4.549 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.146 -1.478 5.277 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.072 -2.352 5.658 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.262 -0.200 5.613 1.00 0.00 N ATOM 0 H ARG A 5 -5.597 -3.744 0.329 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.213 -4.770 2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.172 -4.917 2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.400 -5.482 3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.766 -3.172 4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.479 -2.588 2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.689 -3.519 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.942 -3.940 4.902 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.410 -1.179 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.988 -3.333 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.867 -2.042 6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.557 0.473 5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.057 0.110 6.172 1.00 0.00 H new ATOM 116 N VAL A 7 -2.340 -7.048 -0.441 1.00 0.00 N ATOM 117 CA VAL A 7 -1.515 -6.868 -1.628 1.00 0.00 C ATOM 118 C VAL A 7 -0.140 -7.487 -1.439 1.00 0.00 C ATOM 119 O VAL A 7 0.271 -7.764 -0.308 1.00 0.00 O ATOM 120 CB VAL A 7 -1.374 -5.374 -2.030 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.733 -4.777 -2.354 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.680 -4.570 -0.936 1.00 0.00 C ATOM 0 HA VAL A 7 -2.028 -7.383 -2.441 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.753 -5.325 -2.924 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.613 -3.730 -2.633 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.183 -5.324 -3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.379 -4.848 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.596 -3.529 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.263 -4.628 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.316 -4.977 -0.761 1.00 0.00 H new ATOM 132 N SER A 8 0.548 -7.714 -2.523 1.00 0.00 N ATOM 133 CA SER A 8 1.860 -8.314 -2.475 1.00 0.00 C ATOM 134 C SER A 8 2.911 -7.272 -2.038 1.00 0.00 C ATOM 135 O SER A 8 2.678 -6.060 -2.197 1.00 0.00 O ATOM 136 CB SER A 8 2.194 -8.932 -3.847 1.00 0.00 C ATOM 137 OG SER A 8 2.043 -7.981 -4.895 1.00 0.00 O ATOM 0 H SER A 8 0.220 -7.491 -3.463 1.00 0.00 H new ATOM 0 HA SER A 8 1.873 -9.113 -1.734 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.217 -9.308 -3.839 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.542 -9.786 -4.032 1.00 0.00 H new ATOM 0 HG SER A 8 1.093 -7.885 -5.116 1.00 0.00 H new ATOM 143 N PRO A 9 4.056 -7.717 -1.455 1.00 0.00 N ATOM 144 CA PRO A 9 5.138 -6.826 -1.008 1.00 0.00 C ATOM 145 C PRO A 9 5.574 -5.817 -2.074 1.00 0.00 C ATOM 146 O PRO A 9 5.866 -4.666 -1.750 1.00 0.00 O ATOM 147 CB PRO A 9 6.279 -7.784 -0.680 1.00 0.00 C ATOM 148 CG PRO A 9 5.595 -9.037 -0.276 1.00 0.00 C ATOM 149 CD PRO A 9 4.360 -9.128 -1.131 1.00 0.00 C ATOM 0 HA PRO A 9 4.820 -6.210 -0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.926 -7.943 -1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.907 -7.396 0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.241 -9.901 -0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.336 -9.017 0.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.538 -9.717 -2.031 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.537 -9.603 -0.597 1.00 0.00 H new ATOM 157 N GLU A 10 5.590 -6.232 -3.345 1.00 0.00 N ATOM 158 CA GLU A 10 5.971 -5.326 -4.415 1.00 0.00 C ATOM 159 C GLU A 10 4.953 -4.208 -4.549 1.00 0.00 C ATOM 160 O GLU A 10 5.321 -3.042 -4.509 1.00 0.00 O ATOM 161 CB GLU A 10 6.165 -6.046 -5.746 1.00 0.00 C ATOM 162 CG GLU A 10 6.623 -5.125 -6.865 1.00 0.00 C ATOM 163 CD GLU A 10 6.963 -5.863 -8.114 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.119 -6.319 -8.242 1.00 0.00 O ATOM 165 OE2 GLU A 10 6.092 -6.019 -8.992 1.00 0.00 O ATOM 0 H GLU A 10 5.347 -7.175 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 10 6.936 -4.896 -4.146 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.898 -6.843 -5.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.227 -6.520 -6.035 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.837 -4.401 -7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.494 -4.561 -6.532 1.00 0.00 H new ATOM 172 N GLU A 11 3.666 -4.575 -4.650 1.00 0.00 N ATOM 173 CA GLU A 11 2.577 -3.595 -4.742 1.00 0.00 C ATOM 174 C GLU A 11 2.622 -2.683 -3.546 1.00 0.00 C ATOM 175 O GLU A 11 2.533 -1.470 -3.673 1.00 0.00 O ATOM 176 CB GLU A 11 1.224 -4.284 -4.741 1.00 0.00 C ATOM 177 CG GLU A 11 0.960 -5.192 -5.905 1.00 0.00 C ATOM 178 CD GLU A 11 -0.342 -5.920 -5.735 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.370 -6.923 -4.989 1.00 0.00 O ATOM 180 OE2 GLU A 11 -1.357 -5.507 -6.333 1.00 0.00 O ATOM 0 H GLU A 11 3.355 -5.546 -4.670 1.00 0.00 H new ATOM 0 HA GLU A 11 2.706 -3.038 -5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.132 -4.864 -3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.447 -3.520 -4.715 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.938 -4.611 -6.827 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.773 -5.911 -6.001 1.00 0.00 H new ATOM 187 N CYS A 12 2.788 -3.293 -2.394 1.00 0.00 N ATOM 188 CA CYS A 12 2.843 -2.604 -1.134 1.00 0.00 C ATOM 189 C CYS A 12 3.933 -1.540 -1.164 1.00 0.00 C ATOM 190 O CYS A 12 3.649 -0.361 -1.005 1.00 0.00 O ATOM 191 CB CYS A 12 3.102 -3.615 -0.008 1.00 0.00 C ATOM 192 SG CYS A 12 3.009 -2.919 1.665 1.00 0.00 S ATOM 0 H CYS A 12 2.890 -4.304 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 12 1.890 -2.109 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.378 -4.426 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.090 -4.054 -0.151 1.00 0.00 H new ATOM 0 HG CYS A 12 3.240 -3.854 2.538 1.00 0.00 H new ATOM 197 N ARG A 13 5.153 -1.962 -1.463 1.00 0.00 N ATOM 198 CA ARG A 13 6.316 -1.086 -1.496 1.00 0.00 C ATOM 199 C ARG A 13 6.087 0.039 -2.515 1.00 0.00 C ATOM 200 O ARG A 13 6.240 1.241 -2.202 1.00 0.00 O ATOM 201 CB ARG A 13 7.522 -1.911 -1.924 1.00 0.00 C ATOM 202 CG ARG A 13 8.857 -1.323 -1.550 1.00 0.00 C ATOM 203 CD ARG A 13 9.064 -1.356 -0.044 1.00 0.00 C ATOM 204 NE ARG A 13 8.910 -2.719 0.490 1.00 0.00 N ATOM 205 CZ ARG A 13 9.771 -3.346 1.293 1.00 0.00 C ATOM 206 NH1 ARG A 13 10.892 -2.751 1.698 1.00 0.00 N ATOM 207 NH2 ARG A 13 9.498 -4.574 1.698 1.00 0.00 N ATOM 0 H ARG A 13 5.366 -2.933 -1.692 1.00 0.00 H new ATOM 0 HA ARG A 13 6.482 -0.648 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.441 -2.903 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.489 -2.042 -3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.654 -1.879 -2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.918 -0.295 -1.907 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.058 -0.980 0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.347 -0.692 0.438 1.00 0.00 H new ATOM 0 HE ARG A 13 8.069 -3.230 0.222 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.103 -1.801 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.539 -3.246 2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.637 -5.031 1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.148 -5.065 2.312 1.00 0.00 H new ATOM 221 N LYS A 14 5.673 -0.384 -3.705 1.00 0.00 N ATOM 222 CA LYS A 14 5.368 0.468 -4.843 1.00 0.00 C ATOM 223 C LYS A 14 4.424 1.587 -4.441 1.00 0.00 C ATOM 224 O LYS A 14 4.770 2.764 -4.544 1.00 0.00 O ATOM 225 CB LYS A 14 4.710 -0.400 -5.926 1.00 0.00 C ATOM 226 CG LYS A 14 4.245 0.307 -7.186 1.00 0.00 C ATOM 227 CD LYS A 14 3.521 -0.688 -8.090 1.00 0.00 C ATOM 228 CE LYS A 14 3.066 -0.072 -9.400 1.00 0.00 C ATOM 229 NZ LYS A 14 4.191 0.356 -10.249 1.00 0.00 N ATOM 0 H LYS A 14 5.536 -1.374 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 14 6.286 0.920 -5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.418 -1.176 -6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.850 -0.902 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.580 1.132 -6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.098 0.737 -7.710 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.182 -1.529 -8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.655 -1.088 -7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.460 -0.795 -9.945 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.427 0.786 -9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.830 0.659 -11.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.687 1.149 -9.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.851 -0.437 -10.377 1.00 0.00 H new ATOM 243 N TYR A 15 3.263 1.215 -3.929 1.00 0.00 N ATOM 244 CA TYR A 15 2.234 2.174 -3.588 1.00 0.00 C ATOM 245 C TYR A 15 2.606 3.018 -2.382 1.00 0.00 C ATOM 246 O TYR A 15 2.230 4.198 -2.308 1.00 0.00 O ATOM 247 CB TYR A 15 0.882 1.504 -3.367 1.00 0.00 C ATOM 248 CG TYR A 15 0.333 0.750 -4.566 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.374 1.287 -5.848 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.255 -0.492 -4.402 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.147 0.601 -6.923 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.776 -1.184 -5.470 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.720 -0.637 -6.726 1.00 0.00 C ATOM 254 OH TYR A 15 -1.241 -1.324 -7.790 1.00 0.00 O ATOM 0 H TYR A 15 3.011 0.245 -3.740 1.00 0.00 H new ATOM 0 HA TYR A 15 2.149 2.840 -4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.970 0.811 -2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.160 2.266 -3.075 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.822 2.258 -6.003 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.306 -0.927 -3.415 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.107 1.030 -7.913 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.227 -2.154 -5.320 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.606 -2.179 -7.480 1.00 0.00 H new ATOM 264 N LYS A 16 3.353 2.442 -1.449 1.00 0.00 N ATOM 265 CA LYS A 16 3.782 3.179 -0.272 1.00 0.00 C ATOM 266 C LYS A 16 4.682 4.330 -0.638 1.00 0.00 C ATOM 267 O LYS A 16 4.522 5.435 -0.118 1.00 0.00 O ATOM 268 CB LYS A 16 4.428 2.285 0.786 1.00 0.00 C ATOM 269 CG LYS A 16 3.450 1.320 1.447 1.00 0.00 C ATOM 270 CD LYS A 16 4.110 0.474 2.522 1.00 0.00 C ATOM 271 CE LYS A 16 4.649 1.336 3.647 1.00 0.00 C ATOM 272 NZ LYS A 16 5.205 0.537 4.740 1.00 0.00 N ATOM 0 H LYS A 16 3.672 1.474 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 16 2.877 3.588 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.234 1.714 0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.881 2.913 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.628 1.884 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.019 0.667 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.388 -0.239 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.922 -0.106 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.420 2.000 3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.849 1.969 4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.561 1.169 5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.464 -0.078 5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.986 -0.048 4.380 1.00 0.00 H new ATOM 286 N GLU A 17 5.605 4.106 -1.541 1.00 0.00 N ATOM 287 CA GLU A 17 6.453 5.196 -1.974 1.00 0.00 C ATOM 288 C GLU A 17 5.777 6.033 -3.065 1.00 0.00 C ATOM 289 O GLU A 17 6.143 7.190 -3.303 1.00 0.00 O ATOM 290 CB GLU A 17 7.840 4.718 -2.396 1.00 0.00 C ATOM 291 CG GLU A 17 7.841 3.635 -3.448 1.00 0.00 C ATOM 292 CD GLU A 17 9.223 3.299 -3.907 1.00 0.00 C ATOM 293 OE1 GLU A 17 9.871 2.395 -3.313 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.706 3.935 -4.843 1.00 0.00 O ATOM 0 H GLU A 17 5.788 3.205 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 17 6.601 5.846 -1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.405 5.571 -2.772 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.366 4.350 -1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.365 2.740 -3.047 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.245 3.958 -4.301 1.00 0.00 H new ATOM 301 N GLU A 18 4.782 5.455 -3.704 1.00 0.00 N ATOM 302 CA GLU A 18 4.050 6.127 -4.755 1.00 0.00 C ATOM 303 C GLU A 18 3.137 7.234 -4.200 1.00 0.00 C ATOM 304 O GLU A 18 3.159 8.371 -4.684 1.00 0.00 O ATOM 305 CB GLU A 18 3.196 5.120 -5.530 1.00 0.00 C ATOM 306 CG GLU A 18 2.648 5.638 -6.838 1.00 0.00 C ATOM 307 CD GLU A 18 3.743 5.928 -7.817 1.00 0.00 C ATOM 308 OE1 GLU A 18 4.387 6.992 -7.716 1.00 0.00 O ATOM 309 OE2 GLU A 18 3.993 5.098 -8.699 1.00 0.00 O ATOM 0 H GLU A 18 4.459 4.507 -3.509 1.00 0.00 H new ATOM 0 HA GLU A 18 4.785 6.586 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.795 4.231 -5.728 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.363 4.808 -4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.964 4.904 -7.263 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.070 6.545 -6.658 1.00 0.00 H new ATOM 316 N TYR A 19 2.341 6.907 -3.193 1.00 0.00 N ATOM 317 CA TYR A 19 1.325 7.847 -2.724 1.00 0.00 C ATOM 318 C TYR A 19 1.652 8.518 -1.390 1.00 0.00 C ATOM 319 O TYR A 19 1.012 9.515 -1.033 1.00 0.00 O ATOM 320 CB TYR A 19 -0.050 7.176 -2.656 1.00 0.00 C ATOM 321 CG TYR A 19 -0.508 6.576 -3.965 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.385 5.216 -4.205 1.00 0.00 C ATOM 323 CD2 TYR A 19 -1.047 7.368 -4.967 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.780 4.666 -5.400 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.450 6.822 -6.166 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.310 5.470 -6.378 1.00 0.00 C ATOM 327 OH TYR A 19 -1.699 4.926 -7.571 1.00 0.00 O ATOM 0 H TYR A 19 2.373 6.019 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 19 1.311 8.646 -3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.023 6.392 -1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.785 7.911 -2.328 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.029 4.578 -3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.153 8.431 -4.805 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.674 3.605 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.873 7.452 -6.935 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.053 5.631 -8.152 1.00 0.00 H new ATOM 351 N CYS A 21 1.070 8.589 2.116 1.00 0.00 N ATOM 352 CA CYS A 21 0.211 8.124 3.185 1.00 0.00 C ATOM 353 C CYS A 21 -0.729 7.055 2.663 1.00 0.00 C ATOM 354 O CYS A 21 -1.736 7.361 2.010 1.00 0.00 O ATOM 355 CB CYS A 21 -0.608 9.292 3.779 1.00 0.00 C ATOM 356 SG CYS A 21 -1.752 8.827 5.138 1.00 0.00 S ATOM 0 HA CYS A 21 0.838 7.705 3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.083 10.049 4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.187 9.753 2.979 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.381 9.885 5.557 1.00 0.00 H new ATOM 361 N VAL A 22 -0.370 5.812 2.875 1.00 0.00 N ATOM 362 CA VAL A 22 -1.200 4.692 2.498 1.00 0.00 C ATOM 363 C VAL A 22 -1.126 3.642 3.581 1.00 0.00 C ATOM 364 O VAL A 22 -0.155 3.608 4.357 1.00 0.00 O ATOM 365 CB VAL A 22 -0.821 4.059 1.117 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.007 5.041 -0.019 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.589 3.526 1.112 1.00 0.00 C ATOM 0 H VAL A 22 0.511 5.547 3.316 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.215 5.072 2.385 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.503 3.223 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.734 4.564 -0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.050 5.356 -0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.372 5.911 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.812 3.095 0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.286 4.338 1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.690 2.758 1.879 1.00 0.00 H new ATOM 377 N ARG A 23 -2.130 2.817 3.664 1.00 0.00 N ATOM 378 CA ARG A 23 -2.177 1.789 4.681 1.00 0.00 C ATOM 379 C ARG A 23 -2.132 0.424 4.049 1.00 0.00 C ATOM 380 O ARG A 23 -3.134 -0.060 3.507 1.00 0.00 O ATOM 381 CB ARG A 23 -3.423 1.941 5.561 1.00 0.00 C ATOM 382 CG ARG A 23 -3.547 3.313 6.192 1.00 0.00 C ATOM 383 CD ARG A 23 -2.337 3.659 7.052 1.00 0.00 C ATOM 384 NE ARG A 23 -2.388 5.044 7.489 1.00 0.00 N ATOM 385 CZ ARG A 23 -1.335 5.805 7.797 1.00 0.00 C ATOM 386 NH1 ARG A 23 -0.108 5.292 7.815 1.00 0.00 N ATOM 387 NH2 ARG A 23 -1.522 7.080 8.091 1.00 0.00 N ATOM 0 H ARG A 23 -2.935 2.831 3.038 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.302 1.903 5.321 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.310 1.744 4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.398 1.188 6.348 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.661 4.063 5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.449 3.350 6.803 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.303 3.001 7.920 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.422 3.486 6.485 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.310 5.473 7.567 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.036 4.307 7.592 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.689 5.883 8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.463 7.473 8.081 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.725 7.671 8.328 1.00 0.00 H new