USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.274 X(o=-0.27,f=0) USER MOD Single : A 14 MET CE :methyl -141:sc= -0.16 (180deg=-1.05) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -1.71 F(o=-2.4,f=-1.7) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 32:sc= 0.583 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 52.918 8.237 1.342 1.00 0.00 N ATOM 110 CA ASP A 9 52.015 7.198 0.848 1.00 0.00 C ATOM 111 C ASP A 9 52.738 5.884 0.624 1.00 0.00 C ATOM 112 O ASP A 9 52.412 5.132 -0.293 1.00 0.00 O ATOM 113 CB ASP A 9 51.328 7.656 -0.439 1.00 0.00 C ATOM 114 CG ASP A 9 49.985 8.310 -0.179 1.00 0.00 C ATOM 115 OD1 ASP A 9 49.414 8.082 0.908 1.00 0.00 O ATOM 116 OD2 ASP A 9 49.505 9.053 -1.061 1.00 0.00 O ATOM 0 HA ASP A 9 51.257 7.030 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 9 51.976 8.359 -0.962 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.190 6.799 -1.098 1.00 0.00 H new ATOM 121 N LEU A 10 53.681 5.588 1.499 1.00 0.00 N ATOM 122 CA LEU A 10 54.403 4.336 1.430 1.00 0.00 C ATOM 123 C LEU A 10 54.307 3.621 2.761 1.00 0.00 C ATOM 124 O LEU A 10 55.006 2.639 3.014 1.00 0.00 O ATOM 125 CB LEU A 10 55.860 4.530 1.031 1.00 0.00 C ATOM 126 CG LEU A 10 56.611 5.646 1.765 1.00 0.00 C ATOM 127 CD1 LEU A 10 56.063 7.010 1.372 1.00 0.00 C ATOM 128 CD2 LEU A 10 56.530 5.449 3.272 1.00 0.00 C ATOM 0 H LEU A 10 53.963 6.199 2.265 1.00 0.00 H new ATOM 0 HA LEU A 10 53.942 3.727 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.390 3.592 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 10 55.900 4.734 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 10 57.660 5.601 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 10 56.610 7.789 1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 56.180 7.154 0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 10 55.006 7.066 1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 10 57.070 6.252 3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 10 55.486 5.463 3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 10 56.976 4.491 3.538 1.00 0.00 H new ATOM 140 N SER A 11 53.420 4.128 3.601 1.00 0.00 N ATOM 141 CA SER A 11 53.189 3.565 4.908 1.00 0.00 C ATOM 142 C SER A 11 51.734 3.152 5.042 1.00 0.00 C ATOM 143 O SER A 11 51.398 2.208 5.758 1.00 0.00 O ATOM 144 CB SER A 11 53.542 4.587 5.983 1.00 0.00 C ATOM 145 OG SER A 11 53.089 4.168 7.259 1.00 0.00 O ATOM 0 H SER A 11 52.843 4.942 3.390 1.00 0.00 H new ATOM 0 HA SER A 11 53.821 2.686 5.034 1.00 0.00 H new ATOM 0 HB2 SER A 11 54.622 4.734 6.008 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.095 5.549 5.734 1.00 0.00 H new ATOM 0 HG SER A 11 53.330 4.841 7.929 1.00 0.00 H new ATOM 150 N LYS A 12 50.879 3.889 4.352 1.00 0.00 N ATOM 151 CA LYS A 12 49.453 3.648 4.375 1.00 0.00 C ATOM 152 C LYS A 12 48.897 3.430 2.983 1.00 0.00 C ATOM 153 O LYS A 12 47.748 3.031 2.818 1.00 0.00 O ATOM 154 CB LYS A 12 48.778 4.853 4.971 1.00 0.00 C ATOM 155 CG LYS A 12 48.831 4.857 6.475 1.00 0.00 C ATOM 156 CD LYS A 12 49.090 6.250 7.024 1.00 0.00 C ATOM 157 CE LYS A 12 47.955 7.202 6.684 1.00 0.00 C ATOM 158 NZ LYS A 12 48.270 8.604 7.078 1.00 0.00 N ATOM 0 H LYS A 12 51.159 4.671 3.760 1.00 0.00 H new ATOM 0 HA LYS A 12 49.267 2.749 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 12 49.254 5.757 4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 12 47.738 4.880 4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 12 47.890 4.478 6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 12 49.616 4.181 6.813 1.00 0.00 H new ATOM 0 HD2 LYS A 12 49.212 6.199 8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 12 50.024 6.635 6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 12 47.756 7.162 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 12 47.045 6.878 7.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 47.471 9.222 6.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 48.435 8.647 8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 49.123 8.922 6.576 1.00 0.00 H new ATOM 172 N GLN A 13 49.705 3.738 1.992 1.00 0.00 N ATOM 173 CA GLN A 13 49.277 3.611 0.609 1.00 0.00 C ATOM 174 C GLN A 13 50.148 2.639 -0.162 1.00 0.00 C ATOM 175 O GLN A 13 49.638 1.844 -0.952 1.00 0.00 O ATOM 176 CB GLN A 13 49.295 4.974 -0.060 1.00 0.00 C ATOM 177 CG GLN A 13 48.815 4.957 -1.504 1.00 0.00 C ATOM 178 CD GLN A 13 47.327 5.215 -1.624 1.00 0.00 C ATOM 179 OE1 GLN A 13 46.903 6.276 -2.085 1.00 0.00 O ATOM 180 NE2 GLN A 13 46.521 4.244 -1.211 1.00 0.00 N ATOM 0 H GLN A 13 50.659 4.077 2.113 1.00 0.00 H new ATOM 0 HA GLN A 13 48.262 3.215 0.606 1.00 0.00 H new ATOM 0 HB2 GLN A 13 48.669 5.658 0.513 1.00 0.00 H new ATOM 0 HB3 GLN A 13 50.310 5.370 -0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 13 49.358 5.711 -2.073 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.050 3.991 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 13 46.913 3.381 -0.836 1.00 0.00 H new ATOM 0 HE22 GLN A 13 45.509 4.361 -1.269 1.00 0.00 H new ATOM 189 N MET A 14 51.449 2.660 0.089 1.00 0.00 N ATOM 190 CA MET A 14 52.328 1.715 -0.584 1.00 0.00 C ATOM 191 C MET A 14 52.662 0.614 0.399 1.00 0.00 C ATOM 192 O MET A 14 53.045 -0.490 0.019 1.00 0.00 O ATOM 193 CB MET A 14 53.587 2.378 -1.161 1.00 0.00 C ATOM 194 CG MET A 14 54.882 1.887 -0.539 1.00 0.00 C ATOM 195 SD MET A 14 56.344 2.498 -1.398 1.00 0.00 S ATOM 196 CE MET A 14 57.648 1.764 -0.412 1.00 0.00 C ATOM 0 H MET A 14 51.910 3.301 0.735 1.00 0.00 H new ATOM 0 HA MET A 14 51.814 1.299 -1.450 1.00 0.00 H new ATOM 0 HB2 MET A 14 53.620 2.198 -2.235 1.00 0.00 H new ATOM 0 HB3 MET A 14 53.514 3.457 -1.021 1.00 0.00 H new ATOM 0 HG2 MET A 14 54.921 2.201 0.504 1.00 0.00 H new ATOM 0 HG3 MET A 14 54.892 0.797 -0.544 1.00 0.00 H new ATOM 0 HE1 MET A 14 58.466 2.476 -0.303 1.00 0.00 H new ATOM 0 HE2 MET A 14 57.258 1.505 0.572 1.00 0.00 H new ATOM 0 HE3 MET A 14 58.014 0.864 -0.905 1.00 0.00 H new ATOM 206 N GLU A 15 52.452 0.913 1.676 1.00 0.00 N ATOM 207 CA GLU A 15 52.657 -0.061 2.707 1.00 0.00 C ATOM 208 C GLU A 15 51.345 -0.796 2.902 1.00 0.00 C ATOM 209 O GLU A 15 51.334 -2.000 3.146 1.00 0.00 O ATOM 210 CB GLU A 15 53.111 0.581 4.007 1.00 0.00 C ATOM 211 CG GLU A 15 54.415 0.009 4.534 1.00 0.00 C ATOM 212 CD GLU A 15 54.835 0.622 5.855 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.323 0.179 6.905 1.00 0.00 O ATOM 214 OE2 GLU A 15 55.675 1.547 5.840 1.00 0.00 O ATOM 0 H GLU A 15 52.140 1.826 2.008 1.00 0.00 H new ATOM 0 HA GLU A 15 53.448 -0.750 2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.228 1.654 3.853 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.334 0.450 4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.310 -1.069 4.656 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.202 0.171 3.797 1.00 0.00 H new ATOM 221 N GLU A 16 50.216 -0.070 2.746 1.00 0.00 N ATOM 222 CA GLU A 16 48.911 -0.710 2.861 1.00 0.00 C ATOM 223 C GLU A 16 48.912 -1.956 1.985 1.00 0.00 C ATOM 224 O GLU A 16 48.383 -3.004 2.356 1.00 0.00 O ATOM 225 CB GLU A 16 47.795 0.243 2.439 1.00 0.00 C ATOM 226 CG GLU A 16 46.792 0.513 3.547 1.00 0.00 C ATOM 227 CD GLU A 16 45.632 1.377 3.095 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.204 1.232 1.930 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.150 2.197 3.903 1.00 0.00 O ATOM 0 H GLU A 16 50.192 0.930 2.546 1.00 0.00 H new ATOM 0 HA GLU A 16 48.727 -0.984 3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.234 1.187 2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.273 -0.176 1.579 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.407 -0.436 3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.300 1.001 4.379 1.00 0.00 H new ATOM 236 N GLU A 17 49.571 -1.825 0.836 1.00 0.00 N ATOM 237 CA GLU A 17 49.730 -2.915 -0.103 1.00 0.00 C ATOM 238 C GLU A 17 50.980 -3.700 0.271 1.00 0.00 C ATOM 239 O GLU A 17 51.024 -4.925 0.166 1.00 0.00 O ATOM 240 CB GLU A 17 49.852 -2.363 -1.521 1.00 0.00 C ATOM 241 CG GLU A 17 51.280 -2.052 -1.919 1.00 0.00 C ATOM 242 CD GLU A 17 51.375 -1.236 -3.195 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.528 -0.339 -3.388 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.294 -1.495 -3.997 1.00 0.00 O ATOM 0 H GLU A 17 50.009 -0.954 0.536 1.00 0.00 H new ATOM 0 HA GLU A 17 48.862 -3.573 -0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.435 -3.086 -2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.253 -1.456 -1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 17 51.767 -1.508 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 17 51.827 -2.986 -2.050 1.00 0.00 H new ATOM 261 N VAL A 19 52.081 -4.415 3.072 1.00 0.00 N ATOM 262 CA VAL A 19 51.686 -5.394 4.070 1.00 0.00 C ATOM 263 C VAL A 19 50.909 -6.513 3.393 1.00 0.00 C ATOM 264 O VAL A 19 51.009 -7.674 3.774 1.00 0.00 O ATOM 265 CB VAL A 19 50.812 -4.753 5.163 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.460 -5.768 6.237 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.521 -3.555 5.770 1.00 0.00 C ATOM 0 HA VAL A 19 52.586 -5.790 4.541 1.00 0.00 H new ATOM 0 HB VAL A 19 49.884 -4.411 4.705 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.842 -5.292 6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.911 -6.596 5.789 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.374 -6.145 6.695 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.891 -3.112 6.541 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.464 -3.876 6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.717 -2.816 4.993 1.00 0.00 H new ATOM 277 N ARG A 20 50.145 -6.150 2.368 1.00 0.00 N ATOM 278 CA ARG A 20 49.367 -7.126 1.626 1.00 0.00 C ATOM 279 C ARG A 20 50.296 -8.107 0.929 1.00 0.00 C ATOM 280 O ARG A 20 50.004 -9.301 0.852 1.00 0.00 O ATOM 281 CB ARG A 20 48.460 -6.436 0.604 1.00 0.00 C ATOM 282 CG ARG A 20 47.413 -5.530 1.235 1.00 0.00 C ATOM 283 CD ARG A 20 46.117 -6.279 1.502 1.00 0.00 C ATOM 284 NE ARG A 20 46.143 -6.975 2.787 1.00 0.00 N ATOM 285 CZ ARG A 20 45.063 -7.490 3.373 1.00 0.00 C ATOM 286 NH1 ARG A 20 43.872 -7.388 2.794 1.00 0.00 N ATOM 287 NH2 ARG A 20 45.175 -8.109 4.540 1.00 0.00 N ATOM 0 H ARG A 20 50.050 -5.190 2.036 1.00 0.00 H new ATOM 0 HA ARG A 20 48.735 -7.671 2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.075 -5.848 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 20 47.958 -7.195 0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.798 -5.123 2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.217 -4.684 0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 20 45.283 -5.578 1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 20 45.943 -6.999 0.703 1.00 0.00 H new ATOM 0 HE ARG A 20 47.040 -7.072 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 20 43.781 -6.913 1.896 1.00 0.00 H new ATOM 0 HH12 ARG A 20 43.049 -7.784 3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 20 46.087 -8.191 4.988 1.00 0.00 H new ATOM 0 HH22 ARG A 20 44.349 -8.504 4.989 1.00 0.00 H new ATOM 301 N LEU A 21 51.424 -7.604 0.430 1.00 0.00 N ATOM 302 CA LEU A 21 52.394 -8.463 -0.244 1.00 0.00 C ATOM 303 C LEU A 21 53.436 -8.970 0.738 1.00 0.00 C ATOM 304 O LEU A 21 53.963 -10.070 0.585 1.00 0.00 O ATOM 305 CB LEU A 21 53.058 -7.720 -1.389 1.00 0.00 C ATOM 306 CG LEU A 21 52.074 -7.131 -2.385 1.00 0.00 C ATOM 307 CD1 LEU A 21 52.815 -6.414 -3.499 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.173 -8.217 -2.951 1.00 0.00 C ATOM 0 H LEU A 21 51.686 -6.619 0.479 1.00 0.00 H new ATOM 0 HA LEU A 21 51.863 -9.323 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.674 -6.918 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.728 -8.402 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 21 51.448 -6.405 -1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.096 -5.997 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.417 -5.609 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.465 -7.120 -4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.475 -7.776 -3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.781 -8.967 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.616 -8.687 -2.140 1.00 0.00 H new ATOM 320 N TYR A 22 53.702 -8.179 1.766 1.00 0.00 N ATOM 321 CA TYR A 22 54.638 -8.567 2.794 1.00 0.00 C ATOM 322 C TYR A 22 54.032 -9.716 3.551 1.00 0.00 C ATOM 323 O TYR A 22 54.663 -10.748 3.778 1.00 0.00 O ATOM 324 CB TYR A 22 54.898 -7.396 3.724 1.00 0.00 C ATOM 325 CG TYR A 22 55.417 -7.793 5.069 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.432 -8.726 5.197 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.880 -7.233 6.210 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.899 -9.092 6.441 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.336 -7.587 7.455 1.00 0.00 C ATOM 330 CZ TYR A 22 56.349 -8.518 7.572 1.00 0.00 C ATOM 331 OH TYR A 22 56.811 -8.877 8.816 1.00 0.00 O ATOM 0 H TYR A 22 53.278 -7.262 1.905 1.00 0.00 H new ATOM 0 HA TYR A 22 55.591 -8.866 2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.615 -6.723 3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.972 -6.835 3.854 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.862 -9.172 4.312 1.00 0.00 H new ATOM 0 HD2 TYR A 22 54.088 -6.504 6.122 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.689 -9.822 6.532 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.905 -7.140 8.339 1.00 0.00 H new ATOM 0 HH TYR A 22 56.319 -8.381 9.503 1.00 0.00 H new ATOM 341 N ILE A 23 52.770 -9.540 3.895 1.00 0.00 N ATOM 342 CA ILE A 23 52.039 -10.570 4.571 1.00 0.00 C ATOM 343 C ILE A 23 51.853 -11.726 3.600 1.00 0.00 C ATOM 344 O ILE A 23 51.834 -12.888 3.999 1.00 0.00 O ATOM 345 CB ILE A 23 50.682 -10.062 5.079 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.886 -8.947 6.110 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.890 -11.204 5.679 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.354 -9.438 7.464 1.00 0.00 C ATOM 0 H ILE A 23 52.238 -8.689 3.713 1.00 0.00 H new ATOM 0 HA ILE A 23 52.597 -10.896 5.448 1.00 0.00 H new ATOM 0 HB ILE A 23 50.120 -9.655 4.238 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.615 -8.236 5.721 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.948 -8.406 6.235 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.929 -10.833 6.036 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.724 -11.969 4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.446 -11.634 6.513 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.475 -8.589 8.137 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.616 -10.126 7.877 1.00 0.00 H new ATOM 0 HD13 ILE A 23 52.309 -9.953 7.354 1.00 0.00 H new ATOM 360 N GLN A 24 51.776 -11.395 2.302 1.00 0.00 N ATOM 361 CA GLN A 24 51.663 -12.419 1.270 1.00 0.00 C ATOM 362 C GLN A 24 52.950 -13.225 1.281 1.00 0.00 C ATOM 363 O GLN A 24 52.938 -14.455 1.326 1.00 0.00 O ATOM 364 CB GLN A 24 51.458 -11.788 -0.104 1.00 0.00 C ATOM 365 CG GLN A 24 51.330 -12.801 -1.228 1.00 0.00 C ATOM 366 CD GLN A 24 52.677 -13.245 -1.768 1.00 0.00 C ATOM 367 OE1 GLN A 24 53.144 -14.403 -1.313 1.00 0.00 O flip ATOM 368 NE2 GLN A 24 53.290 -12.557 -2.583 1.00 0.00 N flip ATOM 0 H GLN A 24 51.790 -10.437 1.952 1.00 0.00 H new ATOM 0 HA GLN A 24 50.802 -13.056 1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.561 -11.170 -0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.296 -11.125 -0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 24 50.782 -13.672 -0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 24 50.743 -12.368 -2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 24 52.894 -11.674 -2.905 1.00 0.00 H new ATOM 0 HE22 GLN A 24 54.194 -12.869 -2.936 1.00 0.00 H new ATOM 377 N TRP A 25 54.061 -12.495 1.304 1.00 0.00 N ATOM 378 CA TRP A 25 55.381 -13.093 1.384 1.00 0.00 C ATOM 379 C TRP A 25 55.417 -14.022 2.588 1.00 0.00 C ATOM 380 O TRP A 25 56.085 -15.056 2.583 1.00 0.00 O ATOM 381 CB TRP A 25 56.429 -11.989 1.540 1.00 0.00 C ATOM 382 CG TRP A 25 57.769 -12.509 1.920 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.684 -13.069 1.092 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.341 -12.524 3.230 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.795 -13.442 1.803 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.612 -13.110 3.119 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.900 -12.095 4.483 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.448 -13.280 4.216 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.731 -12.263 5.570 1.00 0.00 C ATOM 390 CH2 TRP A 25 59.993 -12.848 5.430 1.00 0.00 C ATOM 0 H TRP A 25 54.067 -11.476 1.268 1.00 0.00 H new ATOM 0 HA TRP A 25 55.598 -13.658 0.478 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.511 -11.439 0.603 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.092 -11.281 2.297 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.557 -13.202 0.028 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.623 -13.893 1.415 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.927 -11.641 4.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.421 -13.737 4.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.402 -11.937 6.546 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.622 -12.961 6.300 1.00 0.00 H new ATOM 401 N LEU A 26 54.669 -13.630 3.614 1.00 0.00 N ATOM 402 CA LEU A 26 54.572 -14.400 4.841 1.00 0.00 C ATOM 403 C LEU A 26 53.526 -15.501 4.699 1.00 0.00 C ATOM 404 O LEU A 26 53.644 -16.561 5.314 1.00 0.00 O ATOM 405 CB LEU A 26 54.204 -13.477 6.008 1.00 0.00 C ATOM 406 CG LEU A 26 55.369 -12.895 6.819 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.922 -12.610 8.241 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.559 -13.839 6.831 1.00 0.00 C ATOM 0 H LEU A 26 54.116 -12.773 3.615 1.00 0.00 H new ATOM 0 HA LEU A 26 55.539 -14.862 5.040 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.616 -12.648 5.614 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.558 -14.031 6.689 1.00 0.00 H new ATOM 0 HG LEU A 26 55.679 -11.965 6.343 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.756 -12.197 8.809 1.00 0.00 H new ATOM 0 HD12 LEU A 26 54.102 -11.892 8.228 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.587 -13.535 8.709 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.368 -13.398 7.414 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.266 -14.789 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.899 -14.009 5.809 1.00 0.00 H new ATOM 420 N LYS A 27 52.497 -15.250 3.886 1.00 0.00 N ATOM 421 CA LYS A 27 51.437 -16.231 3.675 1.00 0.00 C ATOM 422 C LYS A 27 52.027 -17.596 3.341 1.00 0.00 C ATOM 423 O LYS A 27 51.493 -18.632 3.737 1.00 0.00 O ATOM 424 CB LYS A 27 50.499 -15.774 2.554 1.00 0.00 C ATOM 425 CG LYS A 27 49.092 -15.458 3.032 1.00 0.00 C ATOM 426 CD LYS A 27 48.978 -14.020 3.513 1.00 0.00 C ATOM 427 CE LYS A 27 47.557 -13.686 3.938 1.00 0.00 C ATOM 428 NZ LYS A 27 46.666 -13.452 2.769 1.00 0.00 N ATOM 0 H LYS A 27 52.378 -14.380 3.367 1.00 0.00 H new ATOM 0 HA LYS A 27 50.864 -16.317 4.598 1.00 0.00 H new ATOM 0 HB2 LYS A 27 50.920 -14.889 2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.449 -16.552 1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.384 -15.629 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 27 48.820 -16.136 3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 27 49.657 -13.861 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 27 49.290 -13.343 2.717 1.00 0.00 H new ATOM 0 HE2 LYS A 27 47.158 -14.502 4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 27 47.567 -12.798 4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.707 -13.227 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 47.032 -12.657 2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.635 -14.308 2.179 1.00 0.00 H new ATOM 442 N GLU A 28 53.136 -17.585 2.611 1.00 0.00 N ATOM 443 CA GLU A 28 53.808 -18.819 2.223 1.00 0.00 C ATOM 444 C GLU A 28 54.801 -19.256 3.297 1.00 0.00 C ATOM 445 O GLU A 28 55.085 -20.446 3.443 1.00 0.00 O ATOM 446 CB GLU A 28 54.529 -18.636 0.886 1.00 0.00 C ATOM 447 CG GLU A 28 55.383 -17.380 0.821 1.00 0.00 C ATOM 448 CD GLU A 28 56.390 -17.419 -0.312 1.00 0.00 C ATOM 449 OE1 GLU A 28 57.447 -18.065 -0.146 1.00 0.00 O ATOM 450 OE2 GLU A 28 56.122 -16.803 -1.365 1.00 0.00 O ATOM 0 H GLU A 28 53.589 -16.735 2.276 1.00 0.00 H new ATOM 0 HA GLU A 28 53.052 -19.597 2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.161 -19.505 0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 28 53.790 -18.604 0.086 1.00 0.00 H new ATOM 0 HG2 GLU A 28 54.736 -16.511 0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 28 55.910 -17.254 1.767 1.00 0.00 H new ATOM 457 N GLY A 29 55.331 -18.291 4.044 1.00 0.00 N ATOM 458 CA GLY A 29 56.287 -18.599 5.086 1.00 0.00 C ATOM 459 C GLY A 29 57.445 -17.623 5.100 1.00 0.00 C ATOM 460 O GLY A 29 58.308 -17.698 5.971 1.00 0.00 O ATOM 0 H GLY A 29 55.113 -17.300 3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.786 -18.581 6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.667 -19.610 4.942 1.00 0.00 H new ATOM 464 N GLY A 30 57.452 -16.702 4.132 1.00 0.00 N ATOM 465 CA GLY A 30 58.496 -15.700 4.042 1.00 0.00 C ATOM 466 C GLY A 30 59.867 -16.208 4.427 1.00 0.00 C ATOM 467 O GLY A 30 60.591 -16.769 3.605 1.00 0.00 O ATOM 0 H GLY A 30 56.742 -16.637 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.534 -15.319 3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.236 -14.860 4.686 1.00 0.00 H new ATOM 471 N PRO A 31 60.242 -16.006 5.689 1.00 0.00 N ATOM 472 CA PRO A 31 61.534 -16.423 6.223 1.00 0.00 C ATOM 473 C PRO A 31 61.554 -17.889 6.639 1.00 0.00 C ATOM 474 O PRO A 31 62.017 -18.229 7.728 1.00 0.00 O ATOM 475 CB PRO A 31 61.696 -15.517 7.440 1.00 0.00 C ATOM 476 CG PRO A 31 60.302 -15.257 7.911 1.00 0.00 C ATOM 477 CD PRO A 31 59.416 -15.331 6.698 1.00 0.00 C ATOM 0 HA PRO A 31 62.334 -16.337 5.488 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.292 -15.999 8.215 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.204 -14.589 7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.001 -15.994 8.656 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.230 -14.278 8.384 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.504 -15.890 6.905 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.113 -14.338 6.365 1.00 0.00 H new ATOM 485 N SER A 32 61.053 -18.758 5.765 1.00 0.00 N ATOM 486 CA SER A 32 61.016 -20.188 6.042 1.00 0.00 C ATOM 487 C SER A 32 60.908 -20.988 4.750 1.00 0.00 C ATOM 488 O SER A 32 60.382 -22.102 4.737 1.00 0.00 O ATOM 489 CB SER A 32 59.839 -20.520 6.961 1.00 0.00 C ATOM 490 OG SER A 32 60.205 -20.400 8.325 1.00 0.00 O ATOM 0 H SER A 32 60.667 -18.495 4.858 1.00 0.00 H new ATOM 0 HA SER A 32 61.946 -20.461 6.541 1.00 0.00 H new ATOM 0 HB2 SER A 32 59.006 -19.851 6.745 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.494 -21.535 6.762 1.00 0.00 H new ATOM 0 HG SER A 32 60.876 -19.692 8.423 1.00 0.00 H new ATOM 496 N SER A 33 61.409 -20.412 3.660 1.00 0.00 N ATOM 497 CA SER A 33 61.365 -21.071 2.360 1.00 0.00 C ATOM 498 C SER A 33 62.302 -20.382 1.371 1.00 0.00 C ATOM 499 O SER A 33 62.048 -20.372 0.167 1.00 0.00 O ATOM 500 CB SER A 33 59.936 -21.066 1.814 1.00 0.00 C ATOM 501 OG SER A 33 59.525 -22.375 1.449 1.00 0.00 O ATOM 0 H SER A 33 61.849 -19.492 3.652 1.00 0.00 H new ATOM 0 HA SER A 33 61.695 -22.102 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 33 59.257 -20.665 2.566 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.877 -20.408 0.947 1.00 0.00 H new ATOM 0 HG SER A 33 58.608 -22.346 1.105 1.00 0.00 H new ATOM 507 N GLY A 34 63.384 -19.803 1.887 1.00 0.00 N ATOM 508 CA GLY A 34 64.337 -19.116 1.033 1.00 0.00 C ATOM 509 C GLY A 34 63.670 -18.106 0.122 1.00 0.00 C ATOM 510 O GLY A 34 63.625 -18.288 -1.095 1.00 0.00 O ATOM 0 H GLY A 34 63.617 -19.798 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 34 65.077 -18.610 1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 34 64.874 -19.848 0.429 1.00 0.00 H new ATOM 514 N ARG A 35 63.139 -17.040 0.712 1.00 0.00 N ATOM 515 CA ARG A 35 62.460 -16.002 -0.051 1.00 0.00 C ATOM 516 C ARG A 35 62.752 -14.614 0.520 1.00 0.00 C ATOM 517 O ARG A 35 62.359 -14.305 1.645 1.00 0.00 O ATOM 518 CB ARG A 35 60.951 -16.254 -0.048 1.00 0.00 C ATOM 519 CG ARG A 35 60.243 -15.735 -1.289 1.00 0.00 C ATOM 520 CD ARG A 35 59.881 -16.865 -2.238 1.00 0.00 C ATOM 521 NE ARG A 35 58.748 -16.520 -3.094 1.00 0.00 N ATOM 522 CZ ARG A 35 58.842 -15.753 -4.177 1.00 0.00 C ATOM 523 NH1 ARG A 35 60.016 -15.249 -4.541 1.00 0.00 N ATOM 524 NH2 ARG A 35 57.762 -15.490 -4.899 1.00 0.00 N ATOM 0 H ARG A 35 63.167 -16.873 1.718 1.00 0.00 H new ATOM 0 HA ARG A 35 62.834 -16.036 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 35 60.771 -17.325 0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 35 60.514 -15.783 0.833 1.00 0.00 H new ATOM 0 HG2 ARG A 35 59.339 -15.201 -0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.885 -15.019 -1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 35 60.744 -17.107 -2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 35 59.641 -17.759 -1.662 1.00 0.00 H new ATOM 0 HE ARG A 35 57.830 -16.889 -2.846 1.00 0.00 H new ATOM 0 HH11 ARG A 35 60.850 -15.450 -3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 35 60.083 -14.661 -5.372 1.00 0.00 H new ATOM 0 HH21 ARG A 35 56.859 -15.876 -4.624 1.00 0.00 H new ATOM 0 HH22 ARG A 35 57.834 -14.902 -5.729 1.00 0.00 H new ATOM 538 N PRO A 36 63.437 -13.751 -0.251 1.00 0.00 N ATOM 539 CA PRO A 36 63.761 -12.391 0.183 1.00 0.00 C ATOM 540 C PRO A 36 62.505 -11.591 0.516 1.00 0.00 C ATOM 541 O PRO A 36 61.630 -11.414 -0.334 1.00 0.00 O ATOM 542 CB PRO A 36 64.479 -11.779 -1.026 1.00 0.00 C ATOM 543 CG PRO A 36 64.954 -12.946 -1.820 1.00 0.00 C ATOM 544 CD PRO A 36 63.932 -14.023 -1.606 1.00 0.00 C ATOM 0 HA PRO A 36 64.365 -12.385 1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 36 63.805 -11.152 -1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.311 -11.148 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 36 65.040 -12.692 -2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.940 -13.270 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 36 63.132 -13.972 -2.345 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.373 -15.017 -1.682 1.00 0.00 H new