USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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 40:sc= 0.104 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00596 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= 1.22 (180deg=0.413) USER MOD Single : A 15 TYR OH : rot -110:sc= 1.29 USER MOD Single : A 16 LYS NZ :NH3+ -144:sc= -1.38 (180deg=-3.4!) 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 -6.109 2.443 1.475 1.00 0.00 N ATOM 31 CA THR A 3 -5.825 1.322 2.322 1.00 0.00 C ATOM 32 C THR A 3 -5.667 0.071 1.451 1.00 0.00 C ATOM 33 O THR A 3 -6.585 -0.317 0.719 1.00 0.00 O ATOM 34 CB THR A 3 -6.936 1.138 3.381 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.055 2.357 4.143 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.614 -0.009 4.331 1.00 0.00 C ATOM 0 HA THR A 3 -4.895 1.497 2.864 1.00 0.00 H new ATOM 0 HB THR A 3 -7.869 0.905 2.867 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.971 3.127 3.543 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.415 -0.111 5.063 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.520 -0.935 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.676 0.198 4.846 1.00 0.00 H new ATOM 44 N TRP A 4 -4.508 -0.521 1.511 1.00 0.00 N ATOM 45 CA TRP A 4 -4.180 -1.646 0.689 1.00 0.00 C ATOM 46 C TRP A 4 -4.207 -2.909 1.511 1.00 0.00 C ATOM 47 O TRP A 4 -3.394 -3.098 2.436 1.00 0.00 O ATOM 48 CB TRP A 4 -2.807 -1.470 0.046 1.00 0.00 C ATOM 49 CG TRP A 4 -2.645 -0.192 -0.711 1.00 0.00 C ATOM 50 CD1 TRP A 4 -1.855 0.860 -0.371 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.307 0.183 -1.922 1.00 0.00 C ATOM 52 NE1 TRP A 4 -1.966 1.852 -1.308 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.851 1.467 -2.264 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.229 -0.444 -2.751 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.288 2.137 -3.398 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.667 0.222 -3.880 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.195 1.501 -4.193 1.00 0.00 C ATOM 0 H TRP A 4 -3.758 -0.232 2.139 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.923 -1.718 -0.106 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.045 -1.518 0.824 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.625 -2.305 -0.630 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.231 0.907 0.509 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.464 2.740 -1.291 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.596 -1.432 -2.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.924 3.124 -3.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.386 -0.253 -4.531 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.556 1.995 -5.083 1.00 0.00 H new ATOM 68 N ARG A 5 -5.164 -3.736 1.215 1.00 0.00 N ATOM 69 CA ARG A 5 -5.341 -5.009 1.862 1.00 0.00 C ATOM 70 C ARG A 5 -5.427 -6.068 0.793 1.00 0.00 C ATOM 71 O ARG A 5 -6.245 -5.953 -0.133 1.00 0.00 O ATOM 72 CB ARG A 5 -6.629 -4.996 2.674 1.00 0.00 C ATOM 73 CG ARG A 5 -6.626 -4.012 3.819 1.00 0.00 C ATOM 74 CD ARG A 5 -8.022 -3.771 4.329 1.00 0.00 C ATOM 75 NE ARG A 5 -8.849 -3.082 3.326 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.948 -2.370 3.604 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.429 -2.339 4.851 1.00 0.00 N ATOM 78 NH2 ARG A 5 -10.571 -1.700 2.632 1.00 0.00 N ATOM 0 H ARG A 5 -5.864 -3.542 0.499 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.506 -5.213 2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.462 -4.763 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.807 -5.996 3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.001 -4.391 4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.187 -3.069 3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.484 -4.723 4.592 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.980 -3.174 5.240 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.565 -3.152 2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.958 -2.858 5.592 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.266 -1.796 5.061 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.210 -1.731 1.679 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.408 -1.157 2.843 1.00 0.00 H new ATOM 116 N VAL A 7 -2.703 -7.067 -1.134 1.00 0.00 N ATOM 117 CA VAL A 7 -1.864 -6.658 -2.214 1.00 0.00 C ATOM 118 C VAL A 7 -0.550 -7.404 -2.098 1.00 0.00 C ATOM 119 O VAL A 7 -0.229 -7.951 -1.023 1.00 0.00 O ATOM 120 CB VAL A 7 -1.618 -5.116 -2.250 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.928 -4.360 -2.440 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.910 -4.638 -0.991 1.00 0.00 C ATOM 0 HA VAL A 7 -2.369 -6.899 -3.150 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.971 -4.908 -3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.730 -3.288 -2.462 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.390 -4.663 -3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.602 -4.588 -1.615 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.754 -3.561 -1.048 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.522 -4.870 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.053 -5.140 -0.903 1.00 0.00 H new ATOM 132 N SER A 8 0.169 -7.479 -3.168 1.00 0.00 N ATOM 133 CA SER A 8 1.437 -8.147 -3.190 1.00 0.00 C ATOM 134 C SER A 8 2.461 -7.332 -2.375 1.00 0.00 C ATOM 135 O SER A 8 2.369 -6.111 -2.342 1.00 0.00 O ATOM 136 CB SER A 8 1.870 -8.246 -4.634 1.00 0.00 C ATOM 137 OG SER A 8 0.795 -8.724 -5.436 1.00 0.00 O ATOM 0 H SER A 8 -0.106 -7.076 -4.064 1.00 0.00 H new ATOM 0 HA SER A 8 1.366 -9.141 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.195 -7.269 -4.992 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.725 -8.917 -4.720 1.00 0.00 H new ATOM 0 HG SER A 8 1.085 -8.783 -6.370 1.00 0.00 H new ATOM 143 N PRO A 9 3.434 -7.986 -1.701 1.00 0.00 N ATOM 144 CA PRO A 9 4.457 -7.288 -0.885 1.00 0.00 C ATOM 145 C PRO A 9 5.197 -6.195 -1.681 1.00 0.00 C ATOM 146 O PRO A 9 5.347 -5.037 -1.212 1.00 0.00 O ATOM 147 CB PRO A 9 5.419 -8.410 -0.506 1.00 0.00 C ATOM 148 CG PRO A 9 4.581 -9.639 -0.517 1.00 0.00 C ATOM 149 CD PRO A 9 3.608 -9.458 -1.646 1.00 0.00 C ATOM 0 HA PRO A 9 4.018 -6.770 -0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.242 -8.484 -1.217 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.861 -8.239 0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.193 -10.529 -0.666 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.060 -9.766 0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.999 -9.854 -2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.665 -9.969 -1.452 1.00 0.00 H new ATOM 157 N GLU A 10 5.610 -6.553 -2.901 1.00 0.00 N ATOM 158 CA GLU A 10 6.290 -5.627 -3.800 1.00 0.00 C ATOM 159 C GLU A 10 5.381 -4.445 -4.110 1.00 0.00 C ATOM 160 O GLU A 10 5.801 -3.298 -4.021 1.00 0.00 O ATOM 161 CB GLU A 10 6.702 -6.337 -5.089 1.00 0.00 C ATOM 162 CG GLU A 10 7.671 -7.490 -4.876 1.00 0.00 C ATOM 163 CD GLU A 10 8.001 -8.213 -6.157 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.996 -7.851 -6.824 1.00 0.00 O ATOM 165 OE2 GLU A 10 7.246 -9.147 -6.533 1.00 0.00 O ATOM 0 H GLU A 10 5.481 -7.488 -3.288 1.00 0.00 H new ATOM 0 HA GLU A 10 7.192 -5.260 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.808 -6.714 -5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.159 -5.611 -5.762 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.590 -7.110 -4.430 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.240 -8.195 -4.165 1.00 0.00 H new ATOM 172 N GLU A 11 4.120 -4.745 -4.415 1.00 0.00 N ATOM 173 CA GLU A 11 3.114 -3.728 -4.691 1.00 0.00 C ATOM 174 C GLU A 11 2.905 -2.845 -3.470 1.00 0.00 C ATOM 175 O GLU A 11 2.814 -1.649 -3.592 1.00 0.00 O ATOM 176 CB GLU A 11 1.783 -4.370 -5.081 1.00 0.00 C ATOM 177 CG GLU A 11 1.799 -5.129 -6.393 1.00 0.00 C ATOM 178 CD GLU A 11 2.087 -4.251 -7.578 1.00 0.00 C ATOM 179 OE1 GLU A 11 3.118 -4.458 -8.248 1.00 0.00 O ATOM 180 OE2 GLU A 11 1.281 -3.340 -7.873 1.00 0.00 O ATOM 0 H GLU A 11 3.769 -5.701 -4.477 1.00 0.00 H new ATOM 0 HA GLU A 11 3.473 -3.121 -5.523 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.479 -5.053 -4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.024 -3.590 -5.139 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.550 -5.917 -6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.835 -5.617 -6.536 1.00 0.00 H new ATOM 187 N CYS A 12 2.867 -3.462 -2.300 1.00 0.00 N ATOM 188 CA CYS A 12 2.669 -2.763 -1.038 1.00 0.00 C ATOM 189 C CYS A 12 3.714 -1.667 -0.855 1.00 0.00 C ATOM 190 O CYS A 12 3.368 -0.482 -0.707 1.00 0.00 O ATOM 191 CB CYS A 12 2.719 -3.750 0.141 1.00 0.00 C ATOM 192 SG CYS A 12 2.340 -3.006 1.758 1.00 0.00 S ATOM 0 H CYS A 12 2.974 -4.471 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 12 1.684 -2.298 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.013 -4.559 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.712 -4.197 0.184 1.00 0.00 H new ATOM 0 HG CYS A 12 2.407 -3.918 2.682 1.00 0.00 H new ATOM 197 N ARG A 13 4.993 -2.041 -0.928 1.00 0.00 N ATOM 198 CA ARG A 13 6.062 -1.062 -0.753 1.00 0.00 C ATOM 199 C ARG A 13 6.080 -0.050 -1.916 1.00 0.00 C ATOM 200 O ARG A 13 6.379 1.128 -1.726 1.00 0.00 O ATOM 201 CB ARG A 13 7.422 -1.743 -0.547 1.00 0.00 C ATOM 202 CG ARG A 13 7.889 -2.600 -1.701 1.00 0.00 C ATOM 203 CD ARG A 13 9.179 -3.311 -1.369 1.00 0.00 C ATOM 204 NE ARG A 13 9.635 -4.143 -2.482 1.00 0.00 N ATOM 205 CZ ARG A 13 10.356 -5.268 -2.362 1.00 0.00 C ATOM 206 NH1 ARG A 13 10.657 -5.754 -1.160 1.00 0.00 N ATOM 207 NH2 ARG A 13 10.756 -5.908 -3.449 1.00 0.00 N ATOM 0 H ARG A 13 5.308 -2.995 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 13 5.858 -0.499 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.171 -0.974 -0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.369 -2.363 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.120 -3.333 -1.947 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.031 -1.978 -2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.947 -2.578 -1.123 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.036 -3.932 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 13 9.385 -3.844 -3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.339 -5.270 -0.320 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.206 -6.610 -1.079 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.516 -5.545 -4.372 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.304 -6.764 -3.364 1.00 0.00 H new ATOM 221 N LYS A 14 5.703 -0.526 -3.093 1.00 0.00 N ATOM 222 CA LYS A 14 5.563 0.289 -4.291 1.00 0.00 C ATOM 223 C LYS A 14 4.533 1.395 -4.074 1.00 0.00 C ATOM 224 O LYS A 14 4.826 2.570 -4.294 1.00 0.00 O ATOM 225 CB LYS A 14 5.181 -0.635 -5.465 1.00 0.00 C ATOM 226 CG LYS A 14 4.717 0.009 -6.766 1.00 0.00 C ATOM 227 CD LYS A 14 5.674 1.041 -7.313 1.00 0.00 C ATOM 228 CE LYS A 14 5.307 1.411 -8.745 1.00 0.00 C ATOM 229 NZ LYS A 14 3.862 1.719 -8.914 1.00 0.00 N ATOM 0 H LYS A 14 5.481 -1.510 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 14 6.505 0.785 -4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.045 -1.259 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.389 -1.300 -5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.572 -0.770 -7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.747 0.478 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.653 1.932 -6.685 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.692 0.653 -7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.895 2.275 -9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.577 0.589 -9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.721 2.246 -9.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.320 0.832 -8.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.534 2.294 -8.112 1.00 0.00 H new ATOM 243 N TYR A 15 3.352 1.023 -3.602 1.00 0.00 N ATOM 244 CA TYR A 15 2.290 1.987 -3.350 1.00 0.00 C ATOM 245 C TYR A 15 2.706 2.940 -2.252 1.00 0.00 C ATOM 246 O TYR A 15 2.412 4.136 -2.309 1.00 0.00 O ATOM 247 CB TYR A 15 0.971 1.302 -2.955 1.00 0.00 C ATOM 248 CG TYR A 15 0.449 0.280 -3.945 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.230 -0.843 -3.497 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.652 0.415 -5.312 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.689 -1.795 -4.372 1.00 0.00 C ATOM 252 CE2 TYR A 15 0.191 -0.533 -6.191 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.478 -1.635 -5.716 1.00 0.00 C ATOM 254 OH TYR A 15 -0.927 -2.592 -6.593 1.00 0.00 O ATOM 0 H TYR A 15 3.104 0.058 -3.385 1.00 0.00 H new ATOM 0 HA TYR A 15 2.122 2.534 -4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.110 0.812 -1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.210 2.070 -2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.401 -0.971 -2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.180 1.278 -5.689 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.213 -2.665 -4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.354 -0.413 -7.252 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.162 -3.067 -6.979 1.00 0.00 H new ATOM 264 N LYS A 16 3.413 2.414 -1.268 1.00 0.00 N ATOM 265 CA LYS A 16 3.902 3.215 -0.171 1.00 0.00 C ATOM 266 C LYS A 16 4.893 4.283 -0.616 1.00 0.00 C ATOM 267 O LYS A 16 4.853 5.394 -0.111 1.00 0.00 O ATOM 268 CB LYS A 16 4.469 2.352 0.954 1.00 0.00 C ATOM 269 CG LYS A 16 3.399 1.574 1.716 1.00 0.00 C ATOM 270 CD LYS A 16 3.959 0.710 2.855 1.00 0.00 C ATOM 271 CE LYS A 16 4.452 1.507 4.087 1.00 0.00 C ATOM 272 NZ LYS A 16 5.612 2.389 3.832 1.00 0.00 N ATOM 0 H LYS A 16 3.661 1.426 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 16 3.037 3.745 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.190 1.650 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.012 2.989 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.675 2.277 2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.861 0.934 1.017 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.187 0.011 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.787 0.115 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.628 2.113 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.716 0.803 4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.233 2.396 4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.142 2.037 3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.278 3.355 3.641 1.00 0.00 H new ATOM 286 N GLU A 17 5.765 3.966 -1.554 1.00 0.00 N ATOM 287 CA GLU A 17 6.709 4.964 -2.056 1.00 0.00 C ATOM 288 C GLU A 17 6.040 5.914 -3.040 1.00 0.00 C ATOM 289 O GLU A 17 6.393 7.082 -3.130 1.00 0.00 O ATOM 290 CB GLU A 17 7.911 4.322 -2.745 1.00 0.00 C ATOM 291 CG GLU A 17 8.761 3.436 -1.867 1.00 0.00 C ATOM 292 CD GLU A 17 10.001 2.975 -2.586 1.00 0.00 C ATOM 293 OE1 GLU A 17 11.059 3.619 -2.441 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.941 1.972 -3.341 1.00 0.00 O ATOM 0 H GLU A 17 5.845 3.044 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 17 7.054 5.518 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.553 3.733 -3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.541 5.113 -3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.043 3.979 -0.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.180 2.570 -1.550 1.00 0.00 H new ATOM 301 N GLU A 18 5.089 5.400 -3.767 1.00 0.00 N ATOM 302 CA GLU A 18 4.415 6.138 -4.814 1.00 0.00 C ATOM 303 C GLU A 18 3.352 7.122 -4.290 1.00 0.00 C ATOM 304 O GLU A 18 3.357 8.322 -4.649 1.00 0.00 O ATOM 305 CB GLU A 18 3.830 5.133 -5.802 1.00 0.00 C ATOM 306 CG GLU A 18 2.983 5.696 -6.912 1.00 0.00 C ATOM 307 CD GLU A 18 2.646 4.636 -7.920 1.00 0.00 C ATOM 308 OE1 GLU A 18 2.374 3.482 -7.536 1.00 0.00 O ATOM 309 OE2 GLU A 18 2.675 4.922 -9.122 1.00 0.00 O ATOM 0 H GLU A 18 4.751 4.445 -3.653 1.00 0.00 H new ATOM 0 HA GLU A 18 5.145 6.774 -5.314 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.653 4.577 -6.250 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.228 4.417 -5.243 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.066 6.115 -6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.514 6.513 -7.401 1.00 0.00 H new ATOM 316 N TYR A 19 2.467 6.649 -3.448 1.00 0.00 N ATOM 317 CA TYR A 19 1.366 7.473 -2.995 1.00 0.00 C ATOM 318 C TYR A 19 1.706 8.272 -1.745 1.00 0.00 C ATOM 319 O TYR A 19 1.214 9.386 -1.565 1.00 0.00 O ATOM 320 CB TYR A 19 0.098 6.645 -2.788 1.00 0.00 C ATOM 321 CG TYR A 19 -0.426 5.976 -4.048 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.123 4.654 -4.335 1.00 0.00 C ATOM 323 CD2 TYR A 19 -1.220 6.672 -4.948 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.590 4.042 -5.482 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.694 6.069 -6.095 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.375 4.752 -6.358 1.00 0.00 C ATOM 327 OH TYR A 19 -1.836 4.149 -7.508 1.00 0.00 O ATOM 0 H TYR A 19 2.484 5.705 -3.063 1.00 0.00 H new ATOM 0 HA TYR A 19 1.176 8.195 -3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.297 5.878 -2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.681 7.291 -2.383 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.491 4.091 -3.648 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.471 7.703 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.340 3.012 -5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.312 6.625 -6.784 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.378 4.787 -8.018 1.00 0.00 H new ATOM 351 N CYS A 21 1.016 8.592 1.775 1.00 0.00 N ATOM 352 CA CYS A 21 0.151 8.191 2.854 1.00 0.00 C ATOM 353 C CYS A 21 -0.813 7.137 2.374 1.00 0.00 C ATOM 354 O CYS A 21 -1.815 7.445 1.721 1.00 0.00 O ATOM 355 CB CYS A 21 -0.628 9.378 3.429 1.00 0.00 C ATOM 356 SG CYS A 21 -1.732 8.943 4.826 1.00 0.00 S ATOM 0 HA CYS A 21 0.778 7.785 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.080 10.136 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.225 9.826 2.635 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.344 10.011 5.244 1.00 0.00 H new ATOM 361 N VAL A 22 -0.479 5.904 2.625 1.00 0.00 N ATOM 362 CA VAL A 22 -1.328 4.782 2.316 1.00 0.00 C ATOM 363 C VAL A 22 -1.200 3.759 3.413 1.00 0.00 C ATOM 364 O VAL A 22 -0.119 3.565 3.956 1.00 0.00 O ATOM 365 CB VAL A 22 -1.029 4.123 0.930 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.445 5.030 -0.208 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.442 3.760 0.793 1.00 0.00 C ATOM 0 H VAL A 22 0.407 5.642 3.058 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.348 5.161 2.249 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.616 3.206 0.878 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.225 4.545 -1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.514 5.230 -0.142 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.896 5.969 -0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.615 3.304 -0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.049 4.661 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.717 3.055 1.577 1.00 0.00 H new ATOM 377 N ARG A 23 -2.279 3.141 3.752 1.00 0.00 N ATOM 378 CA ARG A 23 -2.287 2.161 4.796 1.00 0.00 C ATOM 379 C ARG A 23 -2.213 0.799 4.177 1.00 0.00 C ATOM 380 O ARG A 23 -3.196 0.287 3.684 1.00 0.00 O ATOM 381 CB ARG A 23 -3.546 2.277 5.642 1.00 0.00 C ATOM 382 CG ARG A 23 -3.730 3.628 6.296 1.00 0.00 C ATOM 383 CD ARG A 23 -4.943 3.632 7.185 1.00 0.00 C ATOM 384 NE ARG A 23 -4.829 2.646 8.267 1.00 0.00 N ATOM 385 CZ ARG A 23 -5.774 2.398 9.171 1.00 0.00 C ATOM 386 NH1 ARG A 23 -6.958 2.993 9.083 1.00 0.00 N ATOM 387 NH2 ARG A 23 -5.539 1.541 10.152 1.00 0.00 N ATOM 0 H ARG A 23 -3.187 3.298 3.314 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.429 2.326 5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.413 2.068 5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.522 1.511 6.417 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.845 3.877 6.881 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.833 4.397 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.078 4.626 7.612 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.831 3.418 6.590 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.962 2.112 8.331 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.147 3.643 8.320 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.679 2.800 9.778 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.635 1.072 10.214 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.262 1.349 10.846 1.00 0.00 H new