USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -132:sc= 1.16 USER MOD Set 1.2: A 19 CYS SG : rot 141:sc= 0.826 USER MOD Set 1.3: A 23 TYR OH : rot 8:sc= -1.78! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.83 X(o=-13,f=-13) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -9.16! C(o=-13!,f=-15!) USER MOD Single : A 17 THR OG1 : rot -25:sc= 0.268 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 88:sc= 0.292 USER MOD Single : A 36 LYS NZ :NH3+ 138:sc= -1.18 (180deg=-3.15!) USER MOD Single : A 37 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.9!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.428 13.557 0.873 1.00 0.00 N ATOM 143 CA PRO A 14 0.728 12.161 0.544 1.00 0.00 C ATOM 144 C PRO A 14 0.770 11.270 1.781 1.00 0.00 C ATOM 145 O PRO A 14 1.811 11.136 2.424 1.00 0.00 O ATOM 146 CB PRO A 14 2.111 12.238 -0.107 1.00 0.00 C ATOM 147 CG PRO A 14 2.724 13.475 0.453 1.00 0.00 C ATOM 148 CD PRO A 14 1.590 14.439 0.669 1.00 0.00 C ATOM 0 HA PRO A 14 -0.035 11.721 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.709 11.358 0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.035 12.290 -1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.241 13.265 1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.463 13.889 -0.233 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.766 15.079 1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.451 15.095 -0.190 1.00 0.00 H new ATOM 156 N GLU A 15 -0.367 10.664 2.108 1.00 0.00 N ATOM 157 CA GLU A 15 -0.458 9.786 3.269 1.00 0.00 C ATOM 158 C GLU A 15 -1.178 8.488 2.914 1.00 0.00 C ATOM 159 O GLU A 15 -1.601 8.291 1.775 1.00 0.00 O ATOM 160 CB GLU A 15 -1.188 10.491 4.413 1.00 0.00 C ATOM 161 CG GLU A 15 -2.697 10.535 4.237 1.00 0.00 C ATOM 162 CD GLU A 15 -3.325 11.754 4.883 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.050 12.000 6.076 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.092 12.461 4.197 1.00 0.00 O ATOM 0 H GLU A 15 -1.237 10.765 1.586 1.00 0.00 H new ATOM 0 HA GLU A 15 0.555 9.543 3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.955 9.984 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.811 11.510 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.935 10.529 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.135 9.634 4.667 1.00 0.00 H new ATOM 171 N CYS A 16 -1.311 7.605 3.898 1.00 0.00 N ATOM 172 CA CYS A 16 -1.978 6.325 3.693 1.00 0.00 C ATOM 173 C CYS A 16 -3.089 6.120 4.719 1.00 0.00 C ATOM 174 O CYS A 16 -2.883 5.487 5.756 1.00 0.00 O ATOM 175 CB CYS A 16 -0.968 5.180 3.782 1.00 0.00 C ATOM 176 SG CYS A 16 -1.410 3.719 2.787 1.00 0.00 S ATOM 0 H CYS A 16 -0.965 7.753 4.846 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.423 6.331 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.007 5.544 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.867 4.879 4.825 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.289 2.647 3.513 1.00 0.00 H new ATOM 181 N THR A 17 -4.268 6.658 4.423 1.00 0.00 N ATOM 182 CA THR A 17 -5.411 6.535 5.318 1.00 0.00 C ATOM 183 C THR A 17 -5.673 5.077 5.679 1.00 0.00 C ATOM 184 O THR A 17 -6.391 4.782 6.635 1.00 0.00 O ATOM 185 CB THR A 17 -6.684 7.133 4.690 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.781 7.019 5.603 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.027 6.427 3.387 1.00 0.00 C ATOM 0 H THR A 17 -4.456 7.184 3.569 1.00 0.00 H new ATOM 0 HA THR A 17 -5.165 7.092 6.222 1.00 0.00 H new ATOM 0 HB THR A 17 -6.497 8.186 4.477 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.619 6.273 6.217 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.929 6.866 2.962 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.202 6.540 2.684 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.196 5.368 3.581 1.00 0.00 H new ATOM 195 N LEU A 18 -5.086 4.167 4.908 1.00 0.00 N ATOM 196 CA LEU A 18 -5.256 2.738 5.147 1.00 0.00 C ATOM 197 C LEU A 18 -4.327 2.258 6.257 1.00 0.00 C ATOM 198 O LEU A 18 -4.751 1.557 7.177 1.00 0.00 O ATOM 199 CB LEU A 18 -4.985 1.951 3.864 1.00 0.00 C ATOM 200 CG LEU A 18 -4.641 0.472 4.043 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.903 -0.343 4.284 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.889 -0.052 2.829 1.00 0.00 C ATOM 0 H LEU A 18 -4.489 4.394 4.113 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.286 2.567 5.460 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.865 2.024 3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.164 2.433 3.333 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.995 0.372 4.915 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.640 -1.393 4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.401 0.016 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.573 -0.236 3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.653 -1.106 2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.509 0.061 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.965 0.513 2.701 1.00 0.00 H new ATOM 214 N CYS A 19 -3.057 2.641 6.167 1.00 0.00 N ATOM 215 CA CYS A 19 -2.068 2.252 7.164 1.00 0.00 C ATOM 216 C CYS A 19 -1.787 3.400 8.129 1.00 0.00 C ATOM 217 O CYS A 19 -0.921 3.298 8.997 1.00 0.00 O ATOM 218 CB CYS A 19 -0.770 1.816 6.482 1.00 0.00 C ATOM 219 SG CYS A 19 -1.019 0.820 4.977 1.00 0.00 S ATOM 0 H CYS A 19 -2.689 3.221 5.413 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.472 1.414 7.732 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.191 2.703 6.226 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.175 1.241 7.191 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.146 1.166 4.078 1.00 0.00 H new ATOM 224 N GLY A 20 -2.527 4.494 7.970 1.00 0.00 N ATOM 225 CA GLY A 20 -2.343 5.645 8.834 1.00 0.00 C ATOM 226 C GLY A 20 -0.918 6.161 8.817 1.00 0.00 C ATOM 227 O GLY A 20 -0.458 6.768 9.785 1.00 0.00 O ATOM 0 H GLY A 20 -3.250 4.603 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.018 6.442 8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.617 5.377 9.854 1.00 0.00 H new ATOM 231 N VAL A 21 -0.215 5.918 7.716 1.00 0.00 N ATOM 232 CA VAL A 21 1.167 6.362 7.577 1.00 0.00 C ATOM 233 C VAL A 21 1.275 7.524 6.596 1.00 0.00 C ATOM 234 O VAL A 21 1.006 7.372 5.404 1.00 0.00 O ATOM 235 CB VAL A 21 2.079 5.216 7.101 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.516 5.697 6.968 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.990 4.033 8.054 1.00 0.00 C ATOM 0 H VAL A 21 -0.580 5.416 6.907 1.00 0.00 H new ATOM 0 HA VAL A 21 1.494 6.691 8.563 1.00 0.00 H new ATOM 0 HB VAL A 21 1.738 4.888 6.119 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.146 4.874 6.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.562 6.510 6.243 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.871 6.053 7.935 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.641 3.233 7.702 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.304 4.344 9.050 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.962 3.674 8.093 1.00 0.00 H new ATOM 247 N LYS A 22 1.672 8.685 7.105 1.00 0.00 N ATOM 248 CA LYS A 22 1.819 9.875 6.275 1.00 0.00 C ATOM 249 C LYS A 22 3.201 9.923 5.632 1.00 0.00 C ATOM 250 O LYS A 22 4.195 10.220 6.295 1.00 0.00 O ATOM 251 CB LYS A 22 1.590 11.136 7.111 1.00 0.00 C ATOM 252 CG LYS A 22 1.543 12.412 6.287 1.00 0.00 C ATOM 253 CD LYS A 22 1.176 13.614 7.140 1.00 0.00 C ATOM 254 CE LYS A 22 1.496 14.920 6.430 1.00 0.00 C ATOM 255 NZ LYS A 22 1.064 16.104 7.224 1.00 0.00 N ATOM 0 H LYS A 22 1.898 8.828 8.089 1.00 0.00 H new ATOM 0 HA LYS A 22 1.071 9.830 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.654 11.033 7.660 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.386 11.221 7.851 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.513 12.580 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.816 12.300 5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.113 13.580 7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.718 13.570 8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.568 14.979 6.244 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.003 14.935 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.300 16.974 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.037 16.061 7.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.554 16.104 8.142 1.00 0.00 H new ATOM 269 N TYR A 23 3.256 9.629 4.338 1.00 0.00 N ATOM 270 CA TYR A 23 4.517 9.638 3.605 1.00 0.00 C ATOM 271 C TYR A 23 5.230 10.977 3.764 1.00 0.00 C ATOM 272 O TYR A 23 4.605 12.036 3.710 1.00 0.00 O ATOM 273 CB TYR A 23 4.272 9.350 2.123 1.00 0.00 C ATOM 274 CG TYR A 23 3.180 8.333 1.876 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.073 7.195 2.665 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.257 8.511 0.853 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.078 6.263 2.443 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.258 7.585 0.624 1.00 0.00 C ATOM 279 CZ TYR A 23 1.172 6.463 1.422 1.00 0.00 C ATOM 280 OH TYR A 23 0.179 5.537 1.196 1.00 0.00 O ATOM 0 H TYR A 23 2.442 9.381 3.775 1.00 0.00 H new ATOM 0 HA TYR A 23 5.154 8.857 4.019 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.011 10.281 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.198 8.993 1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.780 7.036 3.466 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.322 9.388 0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.010 5.383 3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.548 7.739 -0.175 1.00 0.00 H new ATOM 0 HH TYR A 23 0.185 4.869 1.913 1.00 0.00 H new ATOM 290 N SER A 24 6.544 10.921 3.959 1.00 0.00 N ATOM 291 CA SER A 24 7.343 12.129 4.128 1.00 0.00 C ATOM 292 C SER A 24 7.540 12.842 2.794 1.00 0.00 C ATOM 293 O SER A 24 7.515 12.217 1.734 1.00 0.00 O ATOM 294 CB SER A 24 8.703 11.784 4.740 1.00 0.00 C ATOM 295 OG SER A 24 9.393 10.834 3.947 1.00 0.00 O ATOM 0 H SER A 24 7.077 10.053 4.004 1.00 0.00 H new ATOM 0 HA SER A 24 6.807 12.798 4.802 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.303 12.689 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.563 11.389 5.746 1.00 0.00 H new ATOM 0 HG SER A 24 10.259 10.632 4.358 1.00 0.00 H new ATOM 301 N ALA A 25 7.736 14.155 2.855 1.00 0.00 N ATOM 302 CA ALA A 25 7.939 14.954 1.653 1.00 0.00 C ATOM 303 C ALA A 25 8.709 14.170 0.596 1.00 0.00 C ATOM 304 O ALA A 25 8.422 14.271 -0.596 1.00 0.00 O ATOM 305 CB ALA A 25 8.671 16.244 1.994 1.00 0.00 C ATOM 0 H ALA A 25 7.758 14.688 3.724 1.00 0.00 H new ATOM 0 HA ALA A 25 6.960 15.202 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.816 16.831 1.087 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.081 16.819 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.641 16.007 2.432 1.00 0.00 H new ATOM 311 N ARG A 26 9.689 13.390 1.042 1.00 0.00 N ATOM 312 CA ARG A 26 10.502 12.591 0.134 1.00 0.00 C ATOM 313 C ARG A 26 9.764 11.322 -0.282 1.00 0.00 C ATOM 314 O ARG A 26 9.468 11.120 -1.461 1.00 0.00 O ATOM 315 CB ARG A 26 11.833 12.226 0.794 1.00 0.00 C ATOM 316 CG ARG A 26 12.885 11.735 -0.188 1.00 0.00 C ATOM 317 CD ARG A 26 12.645 10.286 -0.581 1.00 0.00 C ATOM 318 NE ARG A 26 13.875 9.624 -1.009 1.00 0.00 N ATOM 319 CZ ARG A 26 13.974 8.315 -1.209 1.00 0.00 C ATOM 320 NH1 ARG A 26 12.921 7.531 -1.021 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.128 7.787 -1.598 1.00 0.00 N ATOM 0 H ARG A 26 9.939 13.295 2.026 1.00 0.00 H new ATOM 0 HA ARG A 26 10.698 13.186 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.219 13.099 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.658 11.453 1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.873 12.362 -1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.875 11.833 0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.219 9.747 0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.912 10.246 -1.387 1.00 0.00 H new ATOM 0 HE ARG A 26 14.703 10.199 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.033 7.933 -0.722 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.000 6.526 -1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.940 8.387 -1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.203 6.781 -1.751 1.00 0.00 H new ATOM 335 N LEU A 27 9.470 10.468 0.692 1.00 0.00 N ATOM 336 CA LEU A 27 8.766 9.218 0.428 1.00 0.00 C ATOM 337 C LEU A 27 7.662 9.422 -0.605 1.00 0.00 C ATOM 338 O LEU A 27 7.219 10.546 -0.840 1.00 0.00 O ATOM 339 CB LEU A 27 8.173 8.660 1.723 1.00 0.00 C ATOM 340 CG LEU A 27 7.529 7.276 1.625 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.546 6.247 1.155 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.935 6.869 2.965 1.00 0.00 C ATOM 0 H LEU A 27 9.708 10.618 1.672 1.00 0.00 H new ATOM 0 HA LEU A 27 9.484 8.503 0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.963 8.619 2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.424 9.362 2.088 1.00 0.00 H new ATOM 0 HG LEU A 27 6.723 7.321 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.070 5.268 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.924 6.531 0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.373 6.203 1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.481 5.882 2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.722 6.841 3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.175 7.593 3.261 1.00 0.00 H new ATOM 354 N SER A 28 7.221 8.327 -1.216 1.00 0.00 N ATOM 355 CA SER A 28 6.170 8.386 -2.224 1.00 0.00 C ATOM 356 C SER A 28 5.173 7.246 -2.037 1.00 0.00 C ATOM 357 O SER A 28 5.442 6.284 -1.316 1.00 0.00 O ATOM 358 CB SER A 28 6.776 8.323 -3.628 1.00 0.00 C ATOM 359 OG SER A 28 7.641 9.421 -3.859 1.00 0.00 O ATOM 0 H SER A 28 7.575 7.389 -1.030 1.00 0.00 H new ATOM 0 HA SER A 28 5.641 9.332 -2.106 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.327 7.390 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.979 8.321 -4.372 1.00 0.00 H new ATOM 0 HG SER A 28 8.017 9.357 -4.762 1.00 0.00 H new ATOM 365 N ILE A 29 4.022 7.361 -2.691 1.00 0.00 N ATOM 366 CA ILE A 29 2.985 6.341 -2.597 1.00 0.00 C ATOM 367 C ILE A 29 3.535 4.964 -2.955 1.00 0.00 C ATOM 368 O ILE A 29 3.249 3.975 -2.280 1.00 0.00 O ATOM 369 CB ILE A 29 1.795 6.661 -3.521 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.760 5.536 -3.464 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.275 6.875 -4.949 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.119 5.586 -2.233 1.00 0.00 C ATOM 0 H ILE A 29 3.784 8.150 -3.292 1.00 0.00 H new ATOM 0 HA ILE A 29 2.641 6.335 -1.563 1.00 0.00 H new ATOM 0 HB ILE A 29 1.323 7.581 -3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.131 5.587 -4.352 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.276 4.576 -3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.422 7.100 -5.590 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.979 7.707 -4.976 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.768 5.971 -5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.829 4.759 -2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.501 5.504 -1.340 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.663 6.530 -2.212 1.00 0.00 H new ATOM 384 N ARG A 30 4.328 4.908 -4.020 1.00 0.00 N ATOM 385 CA ARG A 30 4.919 3.653 -4.468 1.00 0.00 C ATOM 386 C ARG A 30 5.855 3.084 -3.405 1.00 0.00 C ATOM 387 O ARG A 30 5.621 1.998 -2.875 1.00 0.00 O ATOM 388 CB ARG A 30 5.683 3.862 -5.776 1.00 0.00 C ATOM 389 CG ARG A 30 4.812 3.739 -7.016 1.00 0.00 C ATOM 390 CD ARG A 30 5.638 3.839 -8.289 1.00 0.00 C ATOM 391 NE ARG A 30 4.805 4.079 -9.464 1.00 0.00 N ATOM 392 CZ ARG A 30 5.213 3.864 -10.710 1.00 0.00 C ATOM 393 NH1 ARG A 30 6.436 3.407 -10.942 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.397 4.106 -11.728 1.00 0.00 N ATOM 0 H ARG A 30 4.576 5.718 -4.589 1.00 0.00 H new ATOM 0 HA ARG A 30 4.112 2.940 -4.637 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.145 4.849 -5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.491 3.133 -5.836 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.284 2.786 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.055 4.523 -7.010 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.364 4.646 -8.188 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.204 2.918 -8.428 1.00 0.00 H new ATOM 0 HE ARG A 30 3.858 4.431 -9.320 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.067 3.219 -10.163 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.746 3.243 -11.900 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.455 4.458 -11.554 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.711 3.941 -12.684 1.00 0.00 H new ATOM 408 N ASP A 31 6.915 3.824 -3.100 1.00 0.00 N ATOM 409 CA ASP A 31 7.886 3.394 -2.101 1.00 0.00 C ATOM 410 C ASP A 31 7.186 2.804 -0.881 1.00 0.00 C ATOM 411 O ASP A 31 7.679 1.857 -0.266 1.00 0.00 O ATOM 412 CB ASP A 31 8.770 4.569 -1.679 1.00 0.00 C ATOM 413 CG ASP A 31 9.797 4.929 -2.734 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.669 4.084 -3.028 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.728 6.056 -3.267 1.00 0.00 O ATOM 0 H ASP A 31 7.124 4.725 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 31 8.511 2.621 -2.547 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.143 5.437 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.281 4.320 -0.749 1.00 0.00 H new ATOM 420 N HIS A 32 6.034 3.369 -0.535 1.00 0.00 N ATOM 421 CA HIS A 32 5.265 2.899 0.612 1.00 0.00 C ATOM 422 C HIS A 32 4.640 1.537 0.326 1.00 0.00 C ATOM 423 O HIS A 32 5.044 0.525 0.900 1.00 0.00 O ATOM 424 CB HIS A 32 4.175 3.909 0.970 1.00 0.00 C ATOM 425 CG HIS A 32 3.319 3.483 2.123 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.806 3.321 3.403 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.000 3.185 2.184 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.824 2.941 4.201 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.717 2.852 3.486 1.00 0.00 N ATOM 0 H HIS A 32 5.612 4.153 -1.033 1.00 0.00 H new ATOM 0 HA HIS A 32 5.946 2.796 1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.641 4.865 1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.541 4.072 0.098 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.773 3.471 3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.300 3.205 1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.912 2.738 5.258 1.00 0.00 H new ATOM 437 N ILE A 33 3.653 1.520 -0.564 1.00 0.00 N ATOM 438 CA ILE A 33 2.973 0.283 -0.925 1.00 0.00 C ATOM 439 C ILE A 33 3.974 -0.830 -1.216 1.00 0.00 C ATOM 440 O ILE A 33 3.645 -2.014 -1.130 1.00 0.00 O ATOM 441 CB ILE A 33 2.067 0.477 -2.155 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.910 0.796 -3.391 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.054 1.583 -1.898 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.091 0.989 -4.648 1.00 0.00 C ATOM 0 H ILE A 33 3.307 2.349 -1.048 1.00 0.00 H new ATOM 0 HA ILE A 33 2.357 0.001 -0.071 1.00 0.00 H new ATOM 0 HB ILE A 33 1.524 -0.450 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.489 1.700 -3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.624 -0.012 -3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.421 1.708 -2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.436 1.318 -1.040 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.578 2.516 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.754 1.212 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.532 0.078 -4.861 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.396 1.816 -4.506 1.00 0.00 H new ATOM 456 N PHE A 34 5.198 -0.443 -1.558 1.00 0.00 N ATOM 457 CA PHE A 34 6.249 -1.408 -1.861 1.00 0.00 C ATOM 458 C PHE A 34 7.038 -1.764 -0.604 1.00 0.00 C ATOM 459 O PHE A 34 8.236 -2.042 -0.669 1.00 0.00 O ATOM 460 CB PHE A 34 7.192 -0.849 -2.928 1.00 0.00 C ATOM 461 CG PHE A 34 6.773 -1.182 -4.332 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.155 -2.378 -4.917 1.00 0.00 C ATOM 463 CD2 PHE A 34 5.997 -0.299 -5.065 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.772 -2.687 -6.208 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.611 -0.603 -6.357 1.00 0.00 C ATOM 466 CZ PHE A 34 5.998 -1.799 -6.929 1.00 0.00 C ATOM 0 H PHE A 34 5.487 0.532 -1.632 1.00 0.00 H new ATOM 0 HA PHE A 34 5.778 -2.314 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.247 0.234 -2.821 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.195 -1.238 -2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.759 -3.077 -4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.690 0.637 -4.622 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.078 -3.622 -6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.007 0.094 -6.919 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.696 -2.039 -7.938 1.00 0.00 H new ATOM 476 N SER A 35 6.358 -1.753 0.538 1.00 0.00 N ATOM 477 CA SER A 35 6.996 -2.070 1.810 1.00 0.00 C ATOM 478 C SER A 35 6.110 -2.986 2.648 1.00 0.00 C ATOM 479 O SER A 35 4.933 -2.699 2.870 1.00 0.00 O ATOM 480 CB SER A 35 7.301 -0.787 2.586 1.00 0.00 C ATOM 481 OG SER A 35 8.389 -0.087 2.007 1.00 0.00 O ATOM 0 H SER A 35 5.366 -1.528 0.608 1.00 0.00 H new ATOM 0 HA SER A 35 7.931 -2.590 1.600 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.418 -0.147 2.599 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.532 -1.032 3.623 1.00 0.00 H new ATOM 0 HG SER A 35 8.057 0.513 1.307 1.00 0.00 H new ATOM 487 N LYS A 36 6.684 -4.091 3.112 1.00 0.00 N ATOM 488 CA LYS A 36 5.949 -5.051 3.927 1.00 0.00 C ATOM 489 C LYS A 36 4.961 -4.341 4.847 1.00 0.00 C ATOM 490 O LYS A 36 3.779 -4.679 4.882 1.00 0.00 O ATOM 491 CB LYS A 36 6.919 -5.895 4.757 1.00 0.00 C ATOM 492 CG LYS A 36 6.318 -7.197 5.257 1.00 0.00 C ATOM 493 CD LYS A 36 5.579 -7.003 6.570 1.00 0.00 C ATOM 494 CE LYS A 36 6.544 -6.812 7.730 1.00 0.00 C ATOM 495 NZ LYS A 36 6.882 -5.377 7.942 1.00 0.00 N ATOM 0 H LYS A 36 7.657 -4.344 2.937 1.00 0.00 H new ATOM 0 HA LYS A 36 5.390 -5.704 3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.800 -6.119 4.155 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.258 -5.309 5.612 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.633 -7.593 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.108 -7.936 5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.923 -6.136 6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.944 -7.868 6.762 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.103 -7.219 8.640 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.457 -7.375 7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.886 -5.168 8.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.823 -5.180 7.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.174 -4.780 7.469 1.00 0.00 H new ATOM 509 N GLN A 37 5.455 -3.354 5.589 1.00 0.00 N ATOM 510 CA GLN A 37 4.615 -2.596 6.508 1.00 0.00 C ATOM 511 C GLN A 37 3.235 -2.348 5.906 1.00 0.00 C ATOM 512 O GLN A 37 2.214 -2.558 6.560 1.00 0.00 O ATOM 513 CB GLN A 37 5.279 -1.263 6.858 1.00 0.00 C ATOM 514 CG GLN A 37 6.303 -1.369 7.976 1.00 0.00 C ATOM 515 CD GLN A 37 5.677 -1.269 9.353 1.00 0.00 C ATOM 516 OE1 GLN A 37 4.551 -0.795 9.503 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.406 -1.717 10.369 1.00 0.00 N ATOM 0 H GLN A 37 6.432 -3.061 5.571 1.00 0.00 H new ATOM 0 HA GLN A 37 4.494 -3.183 7.418 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.765 -0.864 5.968 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.509 -0.548 7.148 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.832 -2.318 7.890 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.045 -0.579 7.860 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.335 -2.102 10.199 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.037 -1.676 11.319 1.00 0.00 H new ATOM 526 N HIS A 38 3.214 -1.898 4.655 1.00 0.00 N ATOM 527 CA HIS A 38 1.959 -1.621 3.964 1.00 0.00 C ATOM 528 C HIS A 38 1.343 -2.907 3.421 1.00 0.00 C ATOM 529 O HIS A 38 0.123 -3.072 3.429 1.00 0.00 O ATOM 530 CB HIS A 38 2.189 -0.630 2.823 1.00 0.00 C ATOM 531 CG HIS A 38 1.030 -0.523 1.880 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.171 0.555 1.864 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.592 -1.366 0.916 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.747 0.370 0.932 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.514 -0.789 0.342 1.00 0.00 N ATOM 0 H HIS A 38 4.050 -1.718 4.100 1.00 0.00 H new ATOM 0 HA HIS A 38 1.266 -1.182 4.682 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.397 0.354 3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.075 -0.931 2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.031 -2.316 0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.551 1.050 0.693 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.066 -1.190 -0.416 1.00 0.00 H new ATOM 543 N ILE A 39 2.193 -3.812 2.950 1.00 0.00 N ATOM 544 CA ILE A 39 1.732 -5.082 2.403 1.00 0.00 C ATOM 545 C ILE A 39 0.816 -5.803 3.387 1.00 0.00 C ATOM 546 O ILE A 39 -0.332 -6.114 3.068 1.00 0.00 O ATOM 547 CB ILE A 39 2.913 -6.004 2.048 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.824 -5.329 1.021 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.403 -7.336 1.517 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.150 -5.070 -0.308 1.00 0.00 C ATOM 0 H ILE A 39 3.206 -3.690 2.936 1.00 0.00 H new ATOM 0 HA ILE A 39 1.176 -4.852 1.494 1.00 0.00 H new ATOM 0 HB ILE A 39 3.493 -6.193 2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.179 -4.383 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.701 -5.955 0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.249 -7.977 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.790 -7.820 2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.804 -7.166 0.623 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.855 -4.590 -0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.819 -6.015 -0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.289 -4.418 -0.159 1.00 0.00 H new ATOM 562 N SER A 40 1.330 -6.063 4.584 1.00 0.00 N ATOM 563 CA SER A 40 0.560 -6.749 5.615 1.00 0.00 C ATOM 564 C SER A 40 -0.882 -6.252 5.636 1.00 0.00 C ATOM 565 O SER A 40 -1.825 -7.040 5.560 1.00 0.00 O ATOM 566 CB SER A 40 1.204 -6.541 6.986 1.00 0.00 C ATOM 567 OG SER A 40 0.514 -7.267 7.989 1.00 0.00 O ATOM 0 H SER A 40 2.277 -5.809 4.864 1.00 0.00 H new ATOM 0 HA SER A 40 0.556 -7.814 5.383 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.246 -6.859 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.203 -5.480 7.235 1.00 0.00 H new ATOM 0 HG SER A 40 0.946 -7.119 8.856 1.00 0.00 H new ATOM 573 N LYS A 41 -1.046 -4.937 5.741 1.00 0.00 N ATOM 574 CA LYS A 41 -2.372 -4.331 5.772 1.00 0.00 C ATOM 575 C LYS A 41 -3.158 -4.677 4.511 1.00 0.00 C ATOM 576 O LYS A 41 -4.370 -4.887 4.561 1.00 0.00 O ATOM 577 CB LYS A 41 -2.257 -2.811 5.913 1.00 0.00 C ATOM 578 CG LYS A 41 -3.481 -2.165 6.538 1.00 0.00 C ATOM 579 CD LYS A 41 -3.457 -2.273 8.053 1.00 0.00 C ATOM 580 CE LYS A 41 -2.481 -1.281 8.667 1.00 0.00 C ATOM 581 NZ LYS A 41 -2.145 -1.633 10.074 1.00 0.00 N ATOM 0 H LYS A 41 -0.277 -4.271 5.806 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.907 -4.731 6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.382 -2.576 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.089 -2.375 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.527 -1.115 6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.382 -2.642 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.457 -2.093 8.448 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.178 -3.286 8.342 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.568 -1.253 8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.912 -0.280 8.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.478 -0.933 10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.012 -1.635 10.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.710 -2.577 10.101 1.00 0.00 H new ATOM 595 N VAL A 42 -2.460 -4.737 3.381 1.00 0.00 N ATOM 596 CA VAL A 42 -3.092 -5.060 2.108 1.00 0.00 C ATOM 597 C VAL A 42 -3.486 -6.532 2.049 1.00 0.00 C ATOM 598 O VAL A 42 -4.452 -6.899 1.380 1.00 0.00 O ATOM 599 CB VAL A 42 -2.162 -4.741 0.923 1.00 0.00 C ATOM 600 CG1 VAL A 42 -2.845 -5.070 -0.396 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.732 -3.282 0.961 1.00 0.00 C ATOM 0 H VAL A 42 -1.456 -4.566 3.322 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.988 -4.443 2.033 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.270 -5.361 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.172 -4.838 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.097 -6.130 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.755 -4.478 -0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.075 -3.074 0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.612 -2.642 0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.200 -3.084 1.892 1.00 0.00 H new