USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 488 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 26 HIS : no HE2:sc= -18.6! C(o=-22!,f=-28!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -3.35 F(o=-25!,f=-22) USER MOD Set 2.1: A 22 SER OG : rot -42:sc= 0.161 USER MOD Set 2.2: A 44 CYS SG : rot 117:sc= -6.48! USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.0933 (180deg=-0.466) USER MOD Single : A 12 MET CE :methyl 163:sc= -0.812 (180deg=-1.59) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -148:sc=-0.00466 USER MOD Single : A 15 TYR OH : rot 176:sc= -1.99 USER MOD Single : A 20 GLN : amide:sc= -0.873 K(o=-0.87,f=-2.7) USER MOD Single : A 21 THR OG1 : rot 106:sc= 1.28 USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= -0.0125 (180deg=-0.244) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0313 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -18:sc= 0.205 USER MOD Single : A 41 SER OG : rot -102:sc= 0.0922 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.46) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -111:sc= -2.48! (180deg=-4.93!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -170:sc= -0.0478 (180deg=-0.401) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -124:sc= -1.29 (180deg=-3.7!) USER MOD Single : A 56 LYS NZ :NH3+ 178:sc= -2.25 (180deg=-2.27) USER MOD Single : A 58 LYS NZ :NH3+ -161:sc= -0.015 (180deg=-0.177) USER MOD Single : A 62 MET CE :methyl -118:sc= -0.8 (180deg=-0.996) USER MOD Single : A 64 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00503) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.058 -5.884 4.094 1.00 0.00 N ATOM 155 CA LYS A 11 -8.687 -4.499 3.664 1.00 0.00 C ATOM 156 C LYS A 11 -7.334 -4.052 4.259 1.00 0.00 C ATOM 157 O LYS A 11 -7.171 -3.928 5.455 1.00 0.00 O ATOM 158 CB LYS A 11 -9.826 -3.492 4.079 1.00 0.00 C ATOM 159 CG LYS A 11 -10.699 -4.062 5.215 1.00 0.00 C ATOM 160 CD LYS A 11 -9.856 -4.248 6.479 1.00 0.00 C ATOM 161 CE LYS A 11 -10.784 -4.505 7.666 1.00 0.00 C ATOM 162 NZ LYS A 11 -11.543 -3.269 8.012 1.00 0.00 N ATOM 0 HA LYS A 11 -8.578 -4.503 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.381 -2.550 4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.451 -3.272 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.531 -3.388 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.129 -5.016 4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.168 -5.084 6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.250 -3.360 6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.478 -5.310 7.425 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.201 -4.834 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.854 -3.319 9.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.931 -2.438 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.374 -3.187 7.392 1.00 0.00 H new ATOM 176 N MET A 12 -6.392 -3.831 3.381 1.00 0.00 N ATOM 177 CA MET A 12 -5.033 -3.395 3.814 1.00 0.00 C ATOM 178 C MET A 12 -4.979 -1.888 4.049 1.00 0.00 C ATOM 179 O MET A 12 -5.896 -1.167 3.710 1.00 0.00 O ATOM 180 CB MET A 12 -4.051 -3.754 2.661 1.00 0.00 C ATOM 181 CG MET A 12 -3.407 -5.123 2.911 1.00 0.00 C ATOM 182 SD MET A 12 -2.663 -5.950 1.483 1.00 0.00 S ATOM 183 CE MET A 12 -2.030 -4.463 0.651 1.00 0.00 C ATOM 0 H MET A 12 -6.508 -3.935 2.373 1.00 0.00 H new ATOM 0 HA MET A 12 -4.772 -3.890 4.749 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.585 -3.765 1.711 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.277 -2.990 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.636 -5.002 3.672 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.166 -5.784 3.329 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.282 -4.750 -0.088 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.851 -3.946 0.154 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.576 -3.799 1.387 1.00 0.00 H new ATOM 193 N SER A 13 -3.884 -1.453 4.630 1.00 0.00 N ATOM 194 CA SER A 13 -3.709 -0.005 4.909 1.00 0.00 C ATOM 195 C SER A 13 -3.154 0.692 3.670 1.00 0.00 C ATOM 196 O SER A 13 -2.713 0.046 2.744 1.00 0.00 O ATOM 197 CB SER A 13 -2.702 0.148 6.061 1.00 0.00 C ATOM 198 OG SER A 13 -3.445 -0.194 7.221 1.00 0.00 O ATOM 0 H SER A 13 -3.107 -2.046 4.921 1.00 0.00 H new ATOM 0 HA SER A 13 -4.667 0.441 5.176 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.843 -0.511 5.930 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.317 1.166 6.121 1.00 0.00 H new ATOM 0 HG SER A 13 -2.869 -0.123 8.011 1.00 0.00 H new ATOM 204 N SER A 14 -3.169 1.992 3.677 1.00 0.00 N ATOM 205 CA SER A 14 -2.647 2.727 2.508 1.00 0.00 C ATOM 206 C SER A 14 -1.174 2.453 2.304 1.00 0.00 C ATOM 207 O SER A 14 -0.688 2.453 1.187 1.00 0.00 O ATOM 208 CB SER A 14 -2.857 4.220 2.765 1.00 0.00 C ATOM 209 OG SER A 14 -2.026 4.501 3.881 1.00 0.00 O ATOM 0 H SER A 14 -3.519 2.571 4.440 1.00 0.00 H new ATOM 0 HA SER A 14 -3.173 2.404 1.610 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.575 4.817 1.898 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.902 4.444 2.980 1.00 0.00 H new ATOM 0 HG SER A 14 -2.430 5.214 4.419 1.00 0.00 H new ATOM 215 N TYR A 15 -0.482 2.223 3.380 1.00 0.00 N ATOM 216 CA TYR A 15 0.964 1.945 3.265 1.00 0.00 C ATOM 217 C TYR A 15 1.156 0.532 2.765 1.00 0.00 C ATOM 218 O TYR A 15 1.889 0.292 1.835 1.00 0.00 O ATOM 219 CB TYR A 15 1.613 2.086 4.664 1.00 0.00 C ATOM 220 CG TYR A 15 3.028 1.469 4.659 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.899 1.676 3.597 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.442 0.672 5.704 1.00 0.00 C ATOM 223 CE1 TYR A 15 5.143 1.097 3.588 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.691 0.094 5.690 1.00 0.00 C ATOM 225 CZ TYR A 15 5.547 0.303 4.631 1.00 0.00 C ATOM 226 OH TYR A 15 6.773 -0.301 4.602 1.00 0.00 O ATOM 0 H TYR A 15 -0.857 2.216 4.329 1.00 0.00 H new ATOM 0 HA TYR A 15 1.427 2.646 2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.668 3.138 4.943 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.994 1.590 5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.594 2.299 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.781 0.500 6.541 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.808 1.268 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.003 -0.528 6.516 1.00 0.00 H new ATOM 0 HH TYR A 15 6.925 -0.773 5.447 1.00 0.00 H new ATOM 236 N ALA A 16 0.500 -0.387 3.410 1.00 0.00 N ATOM 237 CA ALA A 16 0.627 -1.791 2.984 1.00 0.00 C ATOM 238 C ALA A 16 0.288 -1.927 1.509 1.00 0.00 C ATOM 239 O ALA A 16 0.768 -2.820 0.841 1.00 0.00 O ATOM 240 CB ALA A 16 -0.340 -2.648 3.801 1.00 0.00 C ATOM 0 H ALA A 16 -0.113 -0.222 4.208 1.00 0.00 H new ATOM 0 HA ALA A 16 1.653 -2.121 3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.253 -3.690 3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.097 -2.562 4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.361 -2.304 3.634 1.00 0.00 H new ATOM 246 N PHE A 17 -0.544 -1.033 1.020 1.00 0.00 N ATOM 247 CA PHE A 17 -0.912 -1.108 -0.416 1.00 0.00 C ATOM 248 C PHE A 17 0.287 -0.698 -1.253 1.00 0.00 C ATOM 249 O PHE A 17 0.490 -1.189 -2.339 1.00 0.00 O ATOM 250 CB PHE A 17 -2.109 -0.129 -0.666 1.00 0.00 C ATOM 251 CG PHE A 17 -3.385 -0.908 -1.035 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.608 -1.316 -2.340 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.354 -1.167 -0.078 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.778 -1.965 -2.679 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.520 -1.817 -0.421 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.734 -2.213 -1.719 1.00 0.00 C ATOM 0 H PHE A 17 -0.972 -0.273 1.548 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.205 -2.121 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.288 0.469 0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.856 0.564 -1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.862 -1.125 -3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.194 -0.857 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.944 -2.279 -3.699 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.268 -2.016 0.333 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.650 -2.718 -1.986 1.00 0.00 H new ATOM 266 N PHE A 18 1.054 0.198 -0.718 1.00 0.00 N ATOM 267 CA PHE A 18 2.255 0.667 -1.454 1.00 0.00 C ATOM 268 C PHE A 18 3.353 -0.371 -1.323 1.00 0.00 C ATOM 269 O PHE A 18 4.293 -0.379 -2.093 1.00 0.00 O ATOM 270 CB PHE A 18 2.720 2.025 -0.854 1.00 0.00 C ATOM 271 CG PHE A 18 4.187 2.304 -1.221 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.214 1.769 -0.464 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.501 3.103 -2.307 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.529 2.032 -0.786 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.819 3.363 -2.624 1.00 0.00 C ATOM 276 CZ PHE A 18 6.828 2.827 -1.863 1.00 0.00 C ATOM 0 H PHE A 18 0.905 0.627 0.195 1.00 0.00 H new ATOM 0 HA PHE A 18 2.022 0.806 -2.510 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.087 2.830 -1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.608 2.008 0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.985 1.141 0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.710 3.525 -2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.325 1.611 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.057 3.989 -3.472 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.859 3.032 -2.113 1.00 0.00 H new ATOM 286 N VAL A 19 3.215 -1.239 -0.328 1.00 0.00 N ATOM 287 CA VAL A 19 4.237 -2.283 -0.135 1.00 0.00 C ATOM 288 C VAL A 19 3.989 -3.400 -1.070 1.00 0.00 C ATOM 289 O VAL A 19 4.887 -3.855 -1.691 1.00 0.00 O ATOM 290 CB VAL A 19 4.202 -2.819 1.316 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.176 -4.015 1.436 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.659 -1.701 2.272 1.00 0.00 C ATOM 0 H VAL A 19 2.442 -1.252 0.338 1.00 0.00 H new ATOM 0 HA VAL A 19 5.217 -1.846 -0.328 1.00 0.00 H new ATOM 0 HB VAL A 19 3.191 -3.138 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.157 -4.399 2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.872 -4.803 0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.186 -3.688 1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.638 -2.068 3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.674 -1.396 2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.989 -0.846 2.179 1.00 0.00 H new ATOM 302 N GLN A 20 2.766 -3.845 -1.156 1.00 0.00 N ATOM 303 CA GLN A 20 2.505 -4.953 -2.083 1.00 0.00 C ATOM 304 C GLN A 20 2.869 -4.493 -3.473 1.00 0.00 C ATOM 305 O GLN A 20 3.200 -5.279 -4.340 1.00 0.00 O ATOM 306 CB GLN A 20 1.006 -5.378 -1.985 1.00 0.00 C ATOM 307 CG GLN A 20 0.102 -4.533 -2.933 1.00 0.00 C ATOM 308 CD GLN A 20 -0.037 -5.216 -4.314 1.00 0.00 C ATOM 309 OE1 GLN A 20 0.687 -6.126 -4.658 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.966 -4.797 -5.132 1.00 0.00 N ATOM 0 H GLN A 20 1.963 -3.493 -0.635 1.00 0.00 H new ATOM 0 HA GLN A 20 3.106 -5.827 -1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.910 -6.434 -2.237 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.662 -5.263 -0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.883 -4.405 -2.485 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.528 -3.537 -3.056 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.582 -4.032 -4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.075 -5.235 -6.047 1.00 0.00 H new ATOM 319 N THR A 21 2.829 -3.194 -3.641 1.00 0.00 N ATOM 320 CA THR A 21 3.168 -2.616 -4.949 1.00 0.00 C ATOM 321 C THR A 21 4.668 -2.585 -5.090 1.00 0.00 C ATOM 322 O THR A 21 5.198 -2.702 -6.177 1.00 0.00 O ATOM 323 CB THR A 21 2.609 -1.189 -5.016 1.00 0.00 C ATOM 324 OG1 THR A 21 1.208 -1.332 -4.919 1.00 0.00 O ATOM 325 CG2 THR A 21 2.833 -0.580 -6.398 1.00 0.00 C ATOM 0 H THR A 21 2.574 -2.520 -2.919 1.00 0.00 H new ATOM 0 HA THR A 21 2.740 -3.213 -5.754 1.00 0.00 H new ATOM 0 HB THR A 21 3.076 -0.575 -4.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.911 -1.048 -4.029 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.428 0.432 -6.420 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.901 -0.548 -6.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.330 -1.188 -7.150 1.00 0.00 H new ATOM 333 N SER A 22 5.334 -2.438 -3.960 1.00 0.00 N ATOM 334 CA SER A 22 6.822 -2.399 -3.974 1.00 0.00 C ATOM 335 C SER A 22 7.367 -3.813 -3.872 1.00 0.00 C ATOM 336 O SER A 22 8.510 -4.068 -4.162 1.00 0.00 O ATOM 337 CB SER A 22 7.298 -1.602 -2.748 1.00 0.00 C ATOM 338 OG SER A 22 8.691 -1.431 -2.968 1.00 0.00 O ATOM 0 H SER A 22 4.905 -2.345 -3.039 1.00 0.00 H new ATOM 0 HA SER A 22 7.172 -1.936 -4.897 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.785 -0.643 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.104 -2.142 -1.821 1.00 0.00 H new ATOM 0 HG SER A 22 9.073 -2.265 -3.312 1.00 0.00 H new ATOM 344 N ARG A 23 6.501 -4.707 -3.469 1.00 0.00 N ATOM 345 CA ARG A 23 6.885 -6.132 -3.318 1.00 0.00 C ATOM 346 C ARG A 23 7.118 -6.789 -4.658 1.00 0.00 C ATOM 347 O ARG A 23 8.149 -7.385 -4.887 1.00 0.00 O ATOM 348 CB ARG A 23 5.724 -6.839 -2.601 1.00 0.00 C ATOM 349 CG ARG A 23 6.148 -8.249 -2.136 1.00 0.00 C ATOM 350 CD ARG A 23 5.297 -8.655 -0.917 1.00 0.00 C ATOM 351 NE ARG A 23 5.366 -10.135 -0.740 1.00 0.00 N ATOM 352 CZ ARG A 23 4.691 -10.912 -1.545 1.00 0.00 C ATOM 353 NH1 ARG A 23 3.973 -10.368 -2.491 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.754 -12.205 -1.377 1.00 0.00 N ATOM 0 H ARG A 23 5.530 -4.501 -3.236 1.00 0.00 H new ATOM 0 HA ARG A 23 7.815 -6.203 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.406 -6.248 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.868 -6.914 -3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.014 -8.968 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.206 -8.257 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.661 -8.152 -0.021 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.263 -8.342 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 23 5.936 -10.537 0.004 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.946 -9.353 -2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.439 -10.958 -3.129 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.324 -12.595 -0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.233 -12.826 -1.997 1.00 0.00 H new ATOM 368 N GLU A 24 6.152 -6.680 -5.516 1.00 0.00 N ATOM 369 CA GLU A 24 6.295 -7.294 -6.859 1.00 0.00 C ATOM 370 C GLU A 24 7.565 -6.801 -7.531 1.00 0.00 C ATOM 371 O GLU A 24 8.178 -7.509 -8.306 1.00 0.00 O ATOM 372 CB GLU A 24 5.089 -6.874 -7.713 1.00 0.00 C ATOM 373 CG GLU A 24 3.814 -7.453 -7.099 1.00 0.00 C ATOM 374 CD GLU A 24 2.604 -6.991 -7.912 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.316 -7.668 -8.886 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.037 -5.987 -7.516 1.00 0.00 O ATOM 0 H GLU A 24 5.271 -6.194 -5.348 1.00 0.00 H new ATOM 0 HA GLU A 24 6.344 -8.378 -6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.023 -5.787 -7.761 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.210 -7.232 -8.736 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.864 -8.542 -7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.716 -7.128 -6.063 1.00 0.00 H new ATOM 383 N GLU A 25 7.937 -5.586 -7.209 1.00 0.00 N ATOM 384 CA GLU A 25 9.149 -5.001 -7.795 1.00 0.00 C ATOM 385 C GLU A 25 10.389 -5.532 -7.056 1.00 0.00 C ATOM 386 O GLU A 25 11.452 -5.662 -7.632 1.00 0.00 O ATOM 387 CB GLU A 25 9.011 -3.432 -7.651 1.00 0.00 C ATOM 388 CG GLU A 25 10.297 -2.797 -7.093 1.00 0.00 C ATOM 389 CD GLU A 25 10.214 -1.274 -7.219 1.00 0.00 C ATOM 390 OE1 GLU A 25 9.251 -0.738 -6.695 1.00 0.00 O ATOM 391 OE2 GLU A 25 11.121 -0.733 -7.829 1.00 0.00 O ATOM 0 H GLU A 25 7.438 -4.981 -6.557 1.00 0.00 H new ATOM 0 HA GLU A 25 9.264 -5.270 -8.845 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.782 -2.996 -8.623 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.174 -3.199 -6.992 1.00 0.00 H new ATOM 0 HG2 GLU A 25 10.430 -3.079 -6.049 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.165 -3.170 -7.637 1.00 0.00 H new ATOM 398 N HIS A 26 10.206 -5.829 -5.798 1.00 0.00 N ATOM 399 CA HIS A 26 11.338 -6.353 -4.973 1.00 0.00 C ATOM 400 C HIS A 26 11.479 -7.874 -5.149 1.00 0.00 C ATOM 401 O HIS A 26 12.492 -8.445 -4.828 1.00 0.00 O ATOM 402 CB HIS A 26 11.018 -5.991 -3.482 1.00 0.00 C ATOM 403 CG HIS A 26 11.525 -7.049 -2.486 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.342 -6.824 -1.567 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.135 -8.361 -2.319 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.507 -7.844 -0.833 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.776 -8.881 -1.236 1.00 0.00 N ATOM 0 H HIS A 26 9.320 -5.732 -5.303 1.00 0.00 H new ATOM 0 HA HIS A 26 12.284 -5.909 -5.283 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.469 -5.028 -3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.940 -5.876 -3.365 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.816 -5.932 -1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.434 -8.891 -2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.166 -7.869 0.022 1.00 0.00 H new ATOM 415 N LYS A 27 10.466 -8.494 -5.674 1.00 0.00 N ATOM 416 CA LYS A 27 10.544 -9.961 -5.869 1.00 0.00 C ATOM 417 C LYS A 27 11.698 -10.325 -6.797 1.00 0.00 C ATOM 418 O LYS A 27 12.354 -11.329 -6.607 1.00 0.00 O ATOM 419 CB LYS A 27 9.228 -10.433 -6.506 1.00 0.00 C ATOM 420 CG LYS A 27 9.156 -11.961 -6.430 1.00 0.00 C ATOM 421 CD LYS A 27 7.789 -12.425 -6.930 1.00 0.00 C ATOM 422 CE LYS A 27 7.729 -13.952 -6.882 1.00 0.00 C ATOM 423 NZ LYS A 27 8.625 -14.539 -7.913 1.00 0.00 N ATOM 0 H LYS A 27 9.596 -8.054 -5.974 1.00 0.00 H new ATOM 0 HA LYS A 27 10.709 -10.441 -4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.378 -9.990 -5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.173 -10.105 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.947 -12.405 -7.034 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.313 -12.294 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.998 -11.998 -6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.623 -12.074 -7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.023 -14.303 -5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.705 -14.287 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.380 -15.539 -8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.510 -14.022 -8.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.613 -14.467 -7.596 1.00 0.00 H new ATOM 437 N LYS A 28 11.921 -9.492 -7.783 1.00 0.00 N ATOM 438 CA LYS A 28 13.027 -9.757 -8.749 1.00 0.00 C ATOM 439 C LYS A 28 14.377 -9.282 -8.204 1.00 0.00 C ATOM 440 O LYS A 28 15.402 -9.870 -8.495 1.00 0.00 O ATOM 441 CB LYS A 28 12.719 -8.975 -10.041 1.00 0.00 C ATOM 442 CG LYS A 28 13.712 -9.391 -11.141 1.00 0.00 C ATOM 443 CD LYS A 28 13.467 -8.550 -12.410 1.00 0.00 C ATOM 444 CE LYS A 28 12.245 -9.090 -13.170 1.00 0.00 C ATOM 445 NZ LYS A 28 12.162 -8.480 -14.527 1.00 0.00 N ATOM 0 H LYS A 28 11.385 -8.642 -7.959 1.00 0.00 H new ATOM 0 HA LYS A 28 13.091 -10.830 -8.927 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.697 -9.174 -10.364 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.792 -7.903 -9.856 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.735 -9.251 -10.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.595 -10.451 -11.368 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.305 -7.507 -12.139 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.347 -8.580 -13.052 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.313 -10.174 -13.256 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.336 -8.871 -12.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.331 -8.856 -15.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.075 -7.447 -14.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.022 -8.710 -15.064 1.00 0.00 H new ATOM 459 N LYS A 29 14.346 -8.230 -7.407 1.00 0.00 N ATOM 460 CA LYS A 29 15.614 -7.683 -6.824 1.00 0.00 C ATOM 461 C LYS A 29 15.968 -8.383 -5.497 1.00 0.00 C ATOM 462 O LYS A 29 17.039 -8.180 -4.962 1.00 0.00 O ATOM 463 CB LYS A 29 15.406 -6.161 -6.600 1.00 0.00 C ATOM 464 CG LYS A 29 16.657 -5.544 -5.935 1.00 0.00 C ATOM 465 CD LYS A 29 16.691 -4.013 -6.200 1.00 0.00 C ATOM 466 CE LYS A 29 17.381 -3.732 -7.546 1.00 0.00 C ATOM 467 NZ LYS A 29 17.411 -2.266 -7.817 1.00 0.00 N ATOM 0 H LYS A 29 13.498 -7.731 -7.139 1.00 0.00 H new ATOM 0 HA LYS A 29 16.445 -7.862 -7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 29 15.212 -5.669 -7.553 1.00 0.00 H new ATOM 0 HB3 LYS A 29 14.531 -5.995 -5.971 1.00 0.00 H new ATOM 0 HG2 LYS A 29 16.643 -5.737 -4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 29 17.559 -6.011 -6.331 1.00 0.00 H new ATOM 0 HD2 LYS A 29 15.677 -3.614 -6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 29 17.224 -3.507 -5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 29 18.397 -4.127 -7.531 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.851 -4.246 -8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 17.880 -2.091 -8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.438 -1.899 -7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 17.936 -1.784 -7.060 1.00 0.00 H new ATOM 481 N HIS A 30 15.047 -9.205 -5.000 1.00 0.00 N ATOM 482 CA HIS A 30 15.298 -9.946 -3.704 1.00 0.00 C ATOM 483 C HIS A 30 14.668 -11.363 -3.746 1.00 0.00 C ATOM 484 O HIS A 30 13.847 -11.698 -2.914 1.00 0.00 O ATOM 485 CB HIS A 30 14.601 -9.210 -2.550 1.00 0.00 C ATOM 486 CG HIS A 30 15.056 -7.752 -2.418 1.00 0.00 C ATOM 487 ND1 HIS A 30 14.648 -6.643 -3.115 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 15.824 -7.319 -1.529 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 15.221 -5.534 -2.578 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 15.934 -6.056 -1.589 1.00 0.00 N flip ATOM 0 H HIS A 30 14.143 -9.391 -5.434 1.00 0.00 H new ATOM 0 HA HIS A 30 16.378 -10.004 -3.565 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.523 -9.237 -2.706 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.801 -9.735 -1.616 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.328 -7.941 -0.804 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.122 -4.501 -2.877 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.506 -5.505 -0.949 1.00 0.00 H new ATOM 498 N PRO A 31 15.076 -12.178 -4.704 1.00 0.00 N ATOM 499 CA PRO A 31 14.531 -13.539 -4.823 1.00 0.00 C ATOM 500 C PRO A 31 14.921 -14.423 -3.627 1.00 0.00 C ATOM 501 O PRO A 31 14.356 -15.484 -3.434 1.00 0.00 O ATOM 502 CB PRO A 31 15.161 -14.102 -6.140 1.00 0.00 C ATOM 503 CG PRO A 31 16.231 -13.062 -6.620 1.00 0.00 C ATOM 504 CD PRO A 31 16.089 -11.811 -5.711 1.00 0.00 C ATOM 0 HA PRO A 31 13.441 -13.529 -4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.621 -15.074 -5.962 1.00 0.00 H new ATOM 0 HB3 PRO A 31 14.395 -14.247 -6.902 1.00 0.00 H new ATOM 0 HG2 PRO A 31 17.235 -13.480 -6.546 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.071 -12.799 -7.666 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.038 -11.557 -5.240 1.00 0.00 H new ATOM 0 HD3 PRO A 31 15.775 -10.940 -6.286 1.00 0.00 H new ATOM 512 N ASP A 32 15.867 -13.954 -2.851 1.00 0.00 N ATOM 513 CA ASP A 32 16.328 -14.736 -1.653 1.00 0.00 C ATOM 514 C ASP A 32 15.596 -14.326 -0.380 1.00 0.00 C ATOM 515 O ASP A 32 15.326 -15.145 0.477 1.00 0.00 O ATOM 516 CB ASP A 32 17.821 -14.440 -1.457 1.00 0.00 C ATOM 517 CG ASP A 32 18.334 -15.219 -0.244 1.00 0.00 C ATOM 518 OD1 ASP A 32 18.291 -16.435 -0.322 1.00 0.00 O ATOM 519 OD2 ASP A 32 18.738 -14.552 0.694 1.00 0.00 O ATOM 0 H ASP A 32 16.343 -13.063 -2.993 1.00 0.00 H new ATOM 0 HA ASP A 32 16.128 -15.793 -1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.380 -14.723 -2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.976 -13.371 -1.310 1.00 0.00 H new ATOM 524 N ALA A 33 15.288 -13.073 -0.286 1.00 0.00 N ATOM 525 CA ALA A 33 14.573 -12.575 0.917 1.00 0.00 C ATOM 526 C ALA A 33 13.201 -13.227 1.093 1.00 0.00 C ATOM 527 O ALA A 33 12.749 -13.418 2.204 1.00 0.00 O ATOM 528 CB ALA A 33 14.382 -11.060 0.766 1.00 0.00 C ATOM 0 H ALA A 33 15.499 -12.366 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 33 15.170 -12.825 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.858 -10.671 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.356 -10.577 0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.796 -10.855 -0.130 1.00 0.00 H new ATOM 534 N SER A 34 12.565 -13.555 -0.003 1.00 0.00 N ATOM 535 CA SER A 34 11.219 -14.194 0.081 1.00 0.00 C ATOM 536 C SER A 34 10.239 -13.318 0.875 1.00 0.00 C ATOM 537 O SER A 34 9.111 -13.699 1.092 1.00 0.00 O ATOM 538 CB SER A 34 11.363 -15.561 0.779 1.00 0.00 C ATOM 539 OG SER A 34 12.630 -16.037 0.351 1.00 0.00 O ATOM 0 H SER A 34 12.919 -13.408 -0.948 1.00 0.00 H new ATOM 0 HA SER A 34 10.825 -14.318 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.320 -15.461 1.864 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.563 -16.242 0.490 1.00 0.00 H new ATOM 0 HG SER A 34 12.804 -16.913 0.755 1.00 0.00 H new ATOM 545 N VAL A 35 10.706 -12.156 1.273 1.00 0.00 N ATOM 546 CA VAL A 35 9.854 -11.201 2.058 1.00 0.00 C ATOM 547 C VAL A 35 9.129 -11.858 3.236 1.00 0.00 C ATOM 548 O VAL A 35 8.030 -12.364 3.097 1.00 0.00 O ATOM 549 CB VAL A 35 8.812 -10.596 1.111 1.00 0.00 C ATOM 550 CG1 VAL A 35 7.873 -9.648 1.904 1.00 0.00 C ATOM 551 CG2 VAL A 35 9.538 -9.808 0.032 1.00 0.00 C ATOM 0 H VAL A 35 11.652 -11.825 1.085 1.00 0.00 H new ATOM 0 HA VAL A 35 10.516 -10.444 2.478 1.00 0.00 H new ATOM 0 HB VAL A 35 8.216 -11.388 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.133 -9.219 1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.365 -10.210 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.460 -8.847 2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.810 -9.370 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.125 -9.014 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.200 -10.474 -0.521 1.00 0.00 H new ATOM 561 N ASN A 36 9.751 -11.802 4.387 1.00 0.00 N ATOM 562 CA ASN A 36 9.132 -12.406 5.599 1.00 0.00 C ATOM 563 C ASN A 36 8.167 -11.415 6.246 1.00 0.00 C ATOM 564 O ASN A 36 7.717 -11.619 7.357 1.00 0.00 O ATOM 565 CB ASN A 36 10.257 -12.717 6.599 1.00 0.00 C ATOM 566 CG ASN A 36 11.167 -13.797 6.012 1.00 0.00 C ATOM 567 OD1 ASN A 36 10.816 -14.959 5.956 1.00 0.00 O ATOM 568 ND2 ASN A 36 12.345 -13.455 5.562 1.00 0.00 N ATOM 0 H ASN A 36 10.660 -11.364 4.536 1.00 0.00 H new ATOM 0 HA ASN A 36 8.586 -13.308 5.323 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.832 -11.815 6.810 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.835 -13.055 7.546 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.965 -14.162 5.166 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.645 -12.481 5.606 1.00 0.00 H new ATOM 575 N PHE A 37 7.866 -10.357 5.521 1.00 0.00 N ATOM 576 CA PHE A 37 6.933 -9.321 6.054 1.00 0.00 C ATOM 577 C PHE A 37 7.379 -8.878 7.448 1.00 0.00 C ATOM 578 O PHE A 37 6.588 -8.503 8.295 1.00 0.00 O ATOM 579 CB PHE A 37 5.493 -9.909 6.074 1.00 0.00 C ATOM 580 CG PHE A 37 4.893 -9.740 4.672 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.360 -8.522 4.285 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.940 -10.773 3.754 1.00 0.00 C ATOM 583 CE1 PHE A 37 3.889 -8.338 3.003 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.468 -10.586 2.468 1.00 0.00 C ATOM 585 CZ PHE A 37 3.946 -9.368 2.095 1.00 0.00 C ATOM 0 H PHE A 37 8.229 -10.172 4.586 1.00 0.00 H new ATOM 0 HA PHE A 37 6.943 -8.439 5.414 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.515 -10.962 6.355 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.881 -9.394 6.815 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.313 -7.709 4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.347 -11.731 4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.475 -7.384 2.712 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.509 -11.396 1.755 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.581 -9.222 1.089 1.00 0.00 H new ATOM 595 N SER A 38 8.665 -8.927 7.630 1.00 0.00 N ATOM 596 CA SER A 38 9.273 -8.531 8.919 1.00 0.00 C ATOM 597 C SER A 38 10.698 -8.093 8.655 1.00 0.00 C ATOM 598 O SER A 38 11.410 -7.679 9.549 1.00 0.00 O ATOM 599 CB SER A 38 9.293 -9.752 9.853 1.00 0.00 C ATOM 600 OG SER A 38 7.929 -10.134 9.961 1.00 0.00 O ATOM 0 H SER A 38 9.332 -9.232 6.922 1.00 0.00 H new ATOM 0 HA SER A 38 8.704 -7.722 9.378 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.900 -10.558 9.441 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.714 -9.501 10.827 1.00 0.00 H new ATOM 0 HG SER A 38 7.358 -9.391 9.676 1.00 0.00 H new ATOM 606 N GLU A 39 11.074 -8.205 7.398 1.00 0.00 N ATOM 607 CA GLU A 39 12.440 -7.818 6.964 1.00 0.00 C ATOM 608 C GLU A 39 12.399 -7.296 5.538 1.00 0.00 C ATOM 609 O GLU A 39 13.298 -7.545 4.757 1.00 0.00 O ATOM 610 CB GLU A 39 13.322 -9.063 6.980 1.00 0.00 C ATOM 611 CG GLU A 39 13.340 -9.663 8.389 1.00 0.00 C ATOM 612 CD GLU A 39 14.402 -10.762 8.456 1.00 0.00 C ATOM 613 OE1 GLU A 39 15.560 -10.390 8.552 1.00 0.00 O ATOM 614 OE2 GLU A 39 13.996 -11.911 8.410 1.00 0.00 O ATOM 0 H GLU A 39 10.475 -8.555 6.651 1.00 0.00 H new ATOM 0 HA GLU A 39 12.827 -7.048 7.632 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.946 -9.796 6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.335 -8.807 6.670 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.555 -8.888 9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.360 -10.072 8.635 1.00 0.00 H new ATOM 621 N PHE A 40 11.338 -6.589 5.231 1.00 0.00 N ATOM 622 CA PHE A 40 11.169 -6.018 3.872 1.00 0.00 C ATOM 623 C PHE A 40 10.411 -4.713 3.969 1.00 0.00 C ATOM 624 O PHE A 40 10.800 -3.733 3.382 1.00 0.00 O ATOM 625 CB PHE A 40 10.373 -7.019 3.022 1.00 0.00 C ATOM 626 CG PHE A 40 9.966 -6.351 1.707 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.925 -5.809 0.871 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.633 -6.248 1.357 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.556 -5.175 -0.287 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.266 -5.614 0.198 1.00 0.00 C ATOM 631 CZ PHE A 40 9.225 -5.076 -0.627 1.00 0.00 C ATOM 0 H PHE A 40 10.576 -6.385 5.878 1.00 0.00 H new ATOM 0 HA PHE A 40 12.141 -5.832 3.414 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.976 -7.905 2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.488 -7.351 3.564 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.970 -5.886 1.132 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.875 -6.670 2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.310 -4.752 -0.934 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.222 -5.537 -0.067 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.935 -4.577 -1.540 1.00 0.00 H new ATOM 641 N SER A 41 9.306 -4.737 4.663 1.00 0.00 N ATOM 642 CA SER A 41 8.527 -3.493 4.804 1.00 0.00 C ATOM 643 C SER A 41 9.432 -2.434 5.408 1.00 0.00 C ATOM 644 O SER A 41 9.105 -1.274 5.442 1.00 0.00 O ATOM 645 CB SER A 41 7.329 -3.759 5.748 1.00 0.00 C ATOM 646 OG SER A 41 7.807 -4.746 6.646 1.00 0.00 O ATOM 0 H SER A 41 8.919 -5.557 5.130 1.00 0.00 H new ATOM 0 HA SER A 41 8.155 -3.156 3.837 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.028 -2.853 6.275 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.457 -4.111 5.196 1.00 0.00 H new ATOM 0 HG SER A 41 7.452 -5.622 6.388 1.00 0.00 H new ATOM 652 N LYS A 42 10.566 -2.875 5.894 1.00 0.00 N ATOM 653 CA LYS A 42 11.505 -1.924 6.491 1.00 0.00 C ATOM 654 C LYS A 42 11.978 -0.970 5.407 1.00 0.00 C ATOM 655 O LYS A 42 12.192 0.204 5.644 1.00 0.00 O ATOM 656 CB LYS A 42 12.705 -2.721 7.035 1.00 0.00 C ATOM 657 CG LYS A 42 13.481 -1.864 8.037 1.00 0.00 C ATOM 658 CD LYS A 42 14.828 -2.541 8.344 1.00 0.00 C ATOM 659 CE LYS A 42 14.588 -3.998 8.774 1.00 0.00 C ATOM 660 NZ LYS A 42 15.758 -4.516 9.536 1.00 0.00 N ATOM 0 H LYS A 42 10.866 -3.850 5.896 1.00 0.00 H new ATOM 0 HA LYS A 42 11.035 -1.359 7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.359 -3.636 7.516 1.00 0.00 H new ATOM 0 HB3 LYS A 42 13.358 -3.019 6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.646 -0.867 7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.904 -1.743 8.954 1.00 0.00 H new ATOM 0 HD2 LYS A 42 15.470 -2.512 7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 42 15.347 -1.999 9.134 1.00 0.00 H new ATOM 0 HE2 LYS A 42 13.690 -4.059 9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 42 14.415 -4.619 7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.580 -5.501 9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.607 -4.476 8.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 15.905 -3.933 10.385 1.00 0.00 H new ATOM 674 N LYS A 43 12.123 -1.517 4.224 1.00 0.00 N ATOM 675 CA LYS A 43 12.574 -0.712 3.076 1.00 0.00 C ATOM 676 C LYS A 43 11.411 0.062 2.469 1.00 0.00 C ATOM 677 O LYS A 43 11.506 1.256 2.271 1.00 0.00 O ATOM 678 CB LYS A 43 13.152 -1.668 2.002 1.00 0.00 C ATOM 679 CG LYS A 43 14.602 -1.997 2.349 1.00 0.00 C ATOM 680 CD LYS A 43 14.658 -2.577 3.765 1.00 0.00 C ATOM 681 CE LYS A 43 16.021 -3.232 3.988 1.00 0.00 C ATOM 682 NZ LYS A 43 17.113 -2.368 3.457 1.00 0.00 N ATOM 0 H LYS A 43 11.943 -2.499 4.016 1.00 0.00 H new ATOM 0 HA LYS A 43 13.329 -0.002 3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.560 -2.582 1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.098 -1.203 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.007 -2.712 1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 43 15.217 -1.099 2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.496 -1.789 4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 43 13.863 -3.310 3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.175 -3.409 5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.048 -4.204 3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.012 -2.627 3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.193 -2.502 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 16.897 -1.371 3.660 1.00 0.00 H new ATOM 696 N CYS A 44 10.319 -0.628 2.181 1.00 0.00 N ATOM 697 CA CYS A 44 9.177 0.073 1.596 1.00 0.00 C ATOM 698 C CYS A 44 8.739 1.211 2.500 1.00 0.00 C ATOM 699 O CYS A 44 8.318 2.251 2.036 1.00 0.00 O ATOM 700 CB CYS A 44 8.051 -0.936 1.419 1.00 0.00 C ATOM 701 SG CYS A 44 8.501 -2.543 0.722 1.00 0.00 S ATOM 0 H CYS A 44 10.195 -1.629 2.332 1.00 0.00 H new ATOM 0 HA CYS A 44 9.448 0.503 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.589 -1.105 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.291 -0.488 0.779 1.00 0.00 H new ATOM 0 HG CYS A 44 8.270 -3.476 1.597 1.00 0.00 H new ATOM 707 N SER A 45 8.852 0.991 3.774 1.00 0.00 N ATOM 708 CA SER A 45 8.452 2.053 4.734 1.00 0.00 C ATOM 709 C SER A 45 9.324 3.273 4.509 1.00 0.00 C ATOM 710 O SER A 45 8.838 4.379 4.377 1.00 0.00 O ATOM 711 CB SER A 45 8.683 1.541 6.175 1.00 0.00 C ATOM 712 OG SER A 45 8.672 2.716 6.973 1.00 0.00 O ATOM 0 H SER A 45 9.201 0.129 4.193 1.00 0.00 H new ATOM 0 HA SER A 45 7.402 2.308 4.589 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.901 0.846 6.480 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.632 1.011 6.261 1.00 0.00 H new ATOM 0 HG SER A 45 8.812 2.475 7.912 1.00 0.00 H new ATOM 718 N GLU A 46 10.608 3.042 4.468 1.00 0.00 N ATOM 719 CA GLU A 46 11.546 4.161 4.251 1.00 0.00 C ATOM 720 C GLU A 46 11.366 4.719 2.843 1.00 0.00 C ATOM 721 O GLU A 46 11.946 5.732 2.499 1.00 0.00 O ATOM 722 CB GLU A 46 12.987 3.613 4.404 1.00 0.00 C ATOM 723 CG GLU A 46 13.961 4.771 4.651 1.00 0.00 C ATOM 724 CD GLU A 46 15.323 4.209 5.064 1.00 0.00 C ATOM 725 OE1 GLU A 46 16.008 3.738 4.169 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.603 4.280 6.249 1.00 0.00 O ATOM 0 H GLU A 46 11.040 2.125 4.576 1.00 0.00 H new ATOM 0 HA GLU A 46 11.358 4.956 4.973 1.00 0.00 H new ATOM 0 HB2 GLU A 46 13.031 2.906 5.233 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.276 3.068 3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.062 5.374 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.574 5.427 5.431 1.00 0.00 H new ATOM 733 N ARG A 47 10.546 4.024 2.058 1.00 0.00 N ATOM 734 CA ARG A 47 10.267 4.443 0.651 1.00 0.00 C ATOM 735 C ARG A 47 8.855 5.035 0.522 1.00 0.00 C ATOM 736 O ARG A 47 8.525 5.630 -0.482 1.00 0.00 O ATOM 737 CB ARG A 47 10.363 3.177 -0.234 1.00 0.00 C ATOM 738 CG ARG A 47 10.693 3.571 -1.663 1.00 0.00 C ATOM 739 CD ARG A 47 10.873 2.294 -2.481 1.00 0.00 C ATOM 740 NE ARG A 47 11.428 2.650 -3.811 1.00 0.00 N ATOM 741 CZ ARG A 47 10.629 3.071 -4.758 1.00 0.00 C ATOM 742 NH1 ARG A 47 9.349 3.171 -4.513 1.00 0.00 N ATOM 743 NH2 ARG A 47 11.138 3.377 -5.919 1.00 0.00 N ATOM 0 H ARG A 47 10.060 3.176 2.350 1.00 0.00 H new ATOM 0 HA ARG A 47 10.984 5.205 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.131 2.508 0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.420 2.631 -0.206 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.894 4.182 -2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.602 4.172 -1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.543 1.607 -1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.918 1.782 -2.596 1.00 0.00 H new ATOM 0 HE ARG A 47 12.429 2.567 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.985 2.922 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.714 3.498 -5.242 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.142 3.286 -6.076 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.532 3.707 -6.670 1.00 0.00 H new ATOM 757 N TRP A 48 8.066 4.842 1.563 1.00 0.00 N ATOM 758 CA TRP A 48 6.652 5.362 1.588 1.00 0.00 C ATOM 759 C TRP A 48 6.536 6.626 2.449 1.00 0.00 C ATOM 760 O TRP A 48 6.150 7.675 1.971 1.00 0.00 O ATOM 761 CB TRP A 48 5.814 4.213 2.195 1.00 0.00 C ATOM 762 CG TRP A 48 4.566 4.705 2.932 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.509 4.861 4.241 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.376 4.824 2.391 1.00 0.00 C ATOM 765 NE1 TRP A 48 3.198 5.059 4.482 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.411 5.047 3.352 1.00 0.00 C ATOM 767 CE3 TRP A 48 3.013 4.740 1.064 1.00 0.00 C ATOM 768 CZ2 TRP A 48 1.087 5.173 2.992 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.683 4.871 0.703 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.722 5.085 1.671 1.00 0.00 C ATOM 0 H TRP A 48 8.346 4.340 2.406 1.00 0.00 H new ATOM 0 HA TRP A 48 6.311 5.643 0.592 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.514 3.531 1.400 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.436 3.643 2.886 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.322 4.836 4.952 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.822 5.205 5.419 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.765 4.572 0.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.336 5.341 3.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.397 4.806 -0.336 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.316 5.183 1.390 1.00 0.00 H new ATOM 781 N LYS A 49 6.862 6.484 3.690 1.00 0.00 N ATOM 782 CA LYS A 49 6.788 7.652 4.629 1.00 0.00 C ATOM 783 C LYS A 49 7.536 8.874 4.052 1.00 0.00 C ATOM 784 O LYS A 49 7.359 9.986 4.508 1.00 0.00 O ATOM 785 CB LYS A 49 7.478 7.223 5.981 1.00 0.00 C ATOM 786 CG LYS A 49 6.428 7.030 7.092 1.00 0.00 C ATOM 787 CD LYS A 49 7.143 6.959 8.453 1.00 0.00 C ATOM 788 CE LYS A 49 8.228 5.870 8.414 1.00 0.00 C ATOM 789 NZ LYS A 49 9.475 6.397 7.790 1.00 0.00 N ATOM 0 H LYS A 49 7.180 5.611 4.110 1.00 0.00 H new ATOM 0 HA LYS A 49 5.745 7.930 4.782 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.033 6.297 5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.199 7.982 6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.716 7.855 7.084 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.859 6.116 6.918 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.591 7.924 8.690 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.423 6.740 9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.439 5.523 9.425 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.868 5.010 7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.622 5.940 6.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.389 7.425 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 10.286 6.195 8.409 1.00 0.00 H new ATOM 803 N THR A 50 8.346 8.622 3.063 1.00 0.00 N ATOM 804 CA THR A 50 9.129 9.713 2.421 1.00 0.00 C ATOM 805 C THR A 50 8.360 10.434 1.314 1.00 0.00 C ATOM 806 O THR A 50 8.585 11.603 1.066 1.00 0.00 O ATOM 807 CB THR A 50 10.358 9.050 1.804 1.00 0.00 C ATOM 808 OG1 THR A 50 10.779 9.884 0.736 1.00 0.00 O ATOM 809 CG2 THR A 50 9.949 7.735 1.141 1.00 0.00 C ATOM 0 H THR A 50 8.501 7.695 2.667 1.00 0.00 H new ATOM 0 HA THR A 50 9.371 10.464 3.173 1.00 0.00 H new ATOM 0 HB THR A 50 11.117 8.892 2.570 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.571 9.495 0.310 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.826 7.261 0.700 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.515 7.071 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.214 7.934 0.361 1.00 0.00 H new ATOM 817 N MET A 51 7.495 9.728 0.655 1.00 0.00 N ATOM 818 CA MET A 51 6.722 10.369 -0.434 1.00 0.00 C ATOM 819 C MET A 51 5.865 11.522 0.088 1.00 0.00 C ATOM 820 O MET A 51 5.939 11.872 1.252 1.00 0.00 O ATOM 821 CB MET A 51 5.812 9.312 -1.081 1.00 0.00 C ATOM 822 CG MET A 51 6.664 8.140 -1.579 1.00 0.00 C ATOM 823 SD MET A 51 5.893 6.985 -2.744 1.00 0.00 S ATOM 824 CE MET A 51 4.354 6.718 -1.829 1.00 0.00 C ATOM 0 H MET A 51 7.290 8.743 0.821 1.00 0.00 H new ATOM 0 HA MET A 51 7.423 10.776 -1.163 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.076 8.959 -0.359 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.259 9.752 -1.911 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.557 8.549 -2.052 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.995 7.571 -0.710 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.799 5.897 -2.282 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.585 6.472 -0.793 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.750 7.625 -1.860 1.00 0.00 H new ATOM 834 N SER A 52 5.059 12.086 -0.805 1.00 0.00 N ATOM 835 CA SER A 52 4.162 13.232 -0.426 1.00 0.00 C ATOM 836 C SER A 52 2.710 12.796 -0.419 1.00 0.00 C ATOM 837 O SER A 52 2.342 11.878 -1.122 1.00 0.00 O ATOM 838 CB SER A 52 4.334 14.333 -1.486 1.00 0.00 C ATOM 839 OG SER A 52 5.722 14.629 -1.457 1.00 0.00 O ATOM 0 H SER A 52 4.990 11.795 -1.780 1.00 0.00 H new ATOM 0 HA SER A 52 4.427 13.587 0.570 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.020 13.990 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.734 15.212 -1.249 1.00 0.00 H new ATOM 0 HG SER A 52 5.921 15.329 -2.113 1.00 0.00 H new ATOM 845 N ALA A 53 1.917 13.455 0.399 1.00 0.00 N ATOM 846 CA ALA A 53 0.472 13.109 0.482 1.00 0.00 C ATOM 847 C ALA A 53 -0.144 12.949 -0.897 1.00 0.00 C ATOM 848 O ALA A 53 -1.136 12.267 -1.060 1.00 0.00 O ATOM 849 CB ALA A 53 -0.254 14.235 1.208 1.00 0.00 C ATOM 0 H ALA A 53 2.215 14.216 1.009 1.00 0.00 H new ATOM 0 HA ALA A 53 0.375 12.163 1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.316 13.998 1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.159 14.348 2.210 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.126 15.166 0.656 1.00 0.00 H new ATOM 855 N LYS A 54 0.444 13.588 -1.871 1.00 0.00 N ATOM 856 CA LYS A 54 -0.106 13.467 -3.234 1.00 0.00 C ATOM 857 C LYS A 54 -0.014 12.020 -3.673 1.00 0.00 C ATOM 858 O LYS A 54 -0.991 11.426 -4.102 1.00 0.00 O ATOM 859 CB LYS A 54 0.725 14.338 -4.189 1.00 0.00 C ATOM 860 CG LYS A 54 0.455 15.815 -3.890 1.00 0.00 C ATOM 861 CD LYS A 54 1.367 16.690 -4.772 1.00 0.00 C ATOM 862 CE LYS A 54 0.968 16.542 -6.256 1.00 0.00 C ATOM 863 NZ LYS A 54 1.652 15.365 -6.868 1.00 0.00 N ATOM 0 H LYS A 54 1.270 14.179 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.146 13.794 -3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.786 14.119 -4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.467 14.111 -5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.591 16.051 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.640 16.024 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.288 17.734 -4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.408 16.397 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.113 16.425 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.233 17.448 -6.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.189 15.672 -7.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.302 14.942 -6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.942 14.660 -7.152 1.00 0.00 H new ATOM 877 N GLU A 55 1.164 11.463 -3.543 1.00 0.00 N ATOM 878 CA GLU A 55 1.335 10.061 -3.946 1.00 0.00 C ATOM 879 C GLU A 55 0.640 9.154 -2.944 1.00 0.00 C ATOM 880 O GLU A 55 -0.109 8.268 -3.318 1.00 0.00 O ATOM 881 CB GLU A 55 2.833 9.732 -3.957 1.00 0.00 C ATOM 882 CG GLU A 55 3.559 10.713 -4.879 1.00 0.00 C ATOM 883 CD GLU A 55 3.024 10.557 -6.304 1.00 0.00 C ATOM 884 OE1 GLU A 55 3.260 9.494 -6.857 1.00 0.00 O ATOM 885 OE2 GLU A 55 2.410 11.505 -6.760 1.00 0.00 O ATOM 0 H GLU A 55 1.998 11.924 -3.178 1.00 0.00 H new ATOM 0 HA GLU A 55 0.905 9.908 -4.936 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.239 9.796 -2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.990 8.709 -4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.409 11.735 -4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.632 10.523 -4.858 1.00 0.00 H new ATOM 892 N LYS A 56 0.876 9.401 -1.674 1.00 0.00 N ATOM 893 CA LYS A 56 0.229 8.553 -0.659 1.00 0.00 C ATOM 894 C LYS A 56 -1.259 8.820 -0.671 1.00 0.00 C ATOM 895 O LYS A 56 -2.020 8.187 0.033 1.00 0.00 O ATOM 896 CB LYS A 56 0.794 8.896 0.730 1.00 0.00 C ATOM 897 CG LYS A 56 2.257 8.437 0.803 1.00 0.00 C ATOM 898 CD LYS A 56 2.816 8.651 2.249 1.00 0.00 C ATOM 899 CE LYS A 56 3.590 9.973 2.325 1.00 0.00 C ATOM 900 NZ LYS A 56 2.684 11.127 2.063 1.00 0.00 N ATOM 0 H LYS A 56 1.479 10.142 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 56 0.420 7.503 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.727 9.969 0.909 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.207 8.406 1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.330 7.385 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.858 8.996 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.996 8.659 2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.469 7.822 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.046 10.078 3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.401 9.968 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.218 12.015 2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.295 11.052 1.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.906 11.121 2.753 1.00 0.00 H new ATOM 914 N GLY A 57 -1.644 9.774 -1.483 1.00 0.00 N ATOM 915 CA GLY A 57 -3.082 10.129 -1.585 1.00 0.00 C ATOM 916 C GLY A 57 -3.794 9.115 -2.474 1.00 0.00 C ATOM 917 O GLY A 57 -4.877 8.660 -2.165 1.00 0.00 O ATOM 0 H GLY A 57 -1.020 10.319 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.536 10.142 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.192 11.132 -1.999 1.00 0.00 H new ATOM 921 N LYS A 58 -3.166 8.785 -3.569 1.00 0.00 N ATOM 922 CA LYS A 58 -3.777 7.810 -4.491 1.00 0.00 C ATOM 923 C LYS A 58 -3.762 6.420 -3.836 1.00 0.00 C ATOM 924 O LYS A 58 -4.583 5.570 -4.136 1.00 0.00 O ATOM 925 CB LYS A 58 -2.940 7.869 -5.830 1.00 0.00 C ATOM 926 CG LYS A 58 -2.667 6.468 -6.443 1.00 0.00 C ATOM 927 CD LYS A 58 -1.416 5.831 -5.778 1.00 0.00 C ATOM 928 CE LYS A 58 -0.150 6.283 -6.525 1.00 0.00 C ATOM 929 NZ LYS A 58 -0.039 5.575 -7.833 1.00 0.00 N ATOM 0 H LYS A 58 -2.259 9.152 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.820 8.035 -4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.474 8.479 -6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.989 8.365 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.534 5.823 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.512 6.556 -7.518 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.358 6.127 -4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.494 4.744 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.181 7.360 -6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.731 6.078 -5.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.941 5.630 -8.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.308 4.578 -7.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.673 6.023 -8.525 1.00 0.00 H new ATOM 943 N PHE A 59 -2.868 6.252 -2.900 1.00 0.00 N ATOM 944 CA PHE A 59 -2.766 4.941 -2.197 1.00 0.00 C ATOM 945 C PHE A 59 -3.793 4.919 -1.099 1.00 0.00 C ATOM 946 O PHE A 59 -4.282 3.880 -0.706 1.00 0.00 O ATOM 947 CB PHE A 59 -1.359 4.810 -1.570 1.00 0.00 C ATOM 948 CG PHE A 59 -0.369 4.287 -2.617 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.516 3.021 -3.146 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.694 5.070 -3.039 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.380 2.547 -4.080 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.586 4.594 -3.969 1.00 0.00 C ATOM 953 CZ PHE A 59 1.430 3.333 -4.491 1.00 0.00 C ATOM 0 H PHE A 59 -2.205 6.964 -2.592 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.933 4.121 -2.896 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.027 5.778 -1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.393 4.132 -0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.338 2.398 -2.826 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.822 6.063 -2.633 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.257 1.555 -4.490 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.411 5.212 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.131 2.960 -5.223 1.00 0.00 H new ATOM 963 N GLU A 60 -4.098 6.088 -0.625 1.00 0.00 N ATOM 964 CA GLU A 60 -5.087 6.202 0.444 1.00 0.00 C ATOM 965 C GLU A 60 -6.439 5.948 -0.162 1.00 0.00 C ATOM 966 O GLU A 60 -7.373 5.575 0.508 1.00 0.00 O ATOM 967 CB GLU A 60 -5.014 7.651 1.003 1.00 0.00 C ATOM 968 CG GLU A 60 -4.225 7.674 2.326 1.00 0.00 C ATOM 969 CD GLU A 60 -4.966 6.858 3.400 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.152 6.641 3.205 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.301 6.502 4.360 1.00 0.00 O ATOM 0 H GLU A 60 -3.695 6.970 -0.942 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.905 5.491 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.535 8.305 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.020 8.037 1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.227 7.263 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.097 8.702 2.664 1.00 0.00 H new ATOM 978 N ASP A 61 -6.503 6.158 -1.443 1.00 0.00 N ATOM 979 CA ASP A 61 -7.772 5.944 -2.154 1.00 0.00 C ATOM 980 C ASP A 61 -8.001 4.460 -2.367 1.00 0.00 C ATOM 981 O ASP A 61 -9.120 3.989 -2.323 1.00 0.00 O ATOM 982 CB ASP A 61 -7.674 6.647 -3.516 1.00 0.00 C ATOM 983 CG ASP A 61 -9.078 6.833 -4.095 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.671 5.815 -4.411 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.478 7.982 -4.190 1.00 0.00 O ATOM 0 H ASP A 61 -5.724 6.470 -2.024 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.602 6.345 -1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.184 7.614 -3.404 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.062 6.057 -4.199 1.00 0.00 H new ATOM 990 N MET A 62 -6.933 3.740 -2.601 1.00 0.00 N ATOM 991 CA MET A 62 -7.080 2.293 -2.814 1.00 0.00 C ATOM 992 C MET A 62 -7.458 1.623 -1.516 1.00 0.00 C ATOM 993 O MET A 62 -8.406 0.876 -1.463 1.00 0.00 O ATOM 994 CB MET A 62 -5.740 1.714 -3.314 1.00 0.00 C ATOM 995 CG MET A 62 -5.475 2.161 -4.768 1.00 0.00 C ATOM 996 SD MET A 62 -4.350 1.139 -5.755 1.00 0.00 S ATOM 997 CE MET A 62 -2.872 1.391 -4.746 1.00 0.00 C ATOM 0 H MET A 62 -5.980 4.099 -2.651 1.00 0.00 H new ATOM 0 HA MET A 62 -7.860 2.114 -3.554 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.928 2.049 -2.669 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.763 0.626 -3.259 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.432 2.208 -5.287 1.00 0.00 H new ATOM 0 HG3 MET A 62 -5.076 3.175 -4.743 1.00 0.00 H new ATOM 0 HE1 MET A 62 -2.104 1.883 -5.342 1.00 0.00 H new ATOM 0 HE2 MET A 62 -3.120 2.015 -3.887 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.500 0.427 -4.399 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.703 1.888 -0.486 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.028 1.264 0.811 1.00 0.00 C ATOM 1009 C ALA A 63 -8.440 1.668 1.209 1.00 0.00 C ATOM 1010 O ALA A 63 -9.144 0.924 1.864 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.029 1.769 1.873 1.00 0.00 C ATOM 0 H ALA A 63 -5.888 2.501 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.964 0.179 0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.260 1.314 2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.016 1.497 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.104 2.853 1.957 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.826 2.848 0.795 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.178 3.326 1.129 1.00 0.00 C ATOM 1019 C LYS A 64 -11.186 2.591 0.271 1.00 0.00 C ATOM 1020 O LYS A 64 -12.287 2.305 0.699 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.251 4.834 0.835 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.698 5.316 0.960 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.709 6.847 1.070 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.147 7.363 0.934 1.00 0.00 C ATOM 1025 NZ LYS A 64 -13.545 7.419 -0.500 1.00 0.00 N ATOM 0 H LYS A 64 -8.258 3.490 0.243 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.397 3.144 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.614 5.381 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.876 5.037 -0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.277 4.997 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.168 4.872 1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.290 7.156 2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.081 7.282 0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.827 6.711 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.228 8.355 1.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.502 7.818 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.875 8.019 -1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.536 6.459 -0.901 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.783 2.294 -0.939 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.685 1.579 -1.848 1.00 0.00 C ATOM 1041 C ALA A 65 -11.755 0.129 -1.442 1.00 0.00 C ATOM 1042 O ALA A 65 -12.712 -0.561 -1.728 1.00 0.00 O ATOM 1043 CB ALA A 65 -11.130 1.680 -3.277 1.00 0.00 C ATOM 0 H ALA A 65 -9.866 2.522 -1.323 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.682 2.017 -1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.792 1.152 -3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -11.066 2.728 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -10.137 1.232 -3.314 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.726 -0.306 -0.774 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.688 -1.706 -0.323 1.00 0.00 C ATOM 1051 C ASP A 66 -11.591 -1.841 0.880 1.00 0.00 C ATOM 1052 O ASP A 66 -12.315 -2.805 1.021 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.241 -2.059 0.074 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.085 -3.580 0.120 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.037 -4.207 0.550 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.023 -4.028 -0.279 1.00 0.00 O ATOM 0 H ASP A 66 -9.912 0.255 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.022 -2.377 -1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.541 -1.632 -0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.003 -1.628 1.047 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.521 -0.854 1.736 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.357 -0.875 2.941 1.00 0.00 C ATOM 1063 C LYS A 67 -13.812 -1.023 2.540 1.00 0.00 C ATOM 1064 O LYS A 67 -14.578 -1.674 3.212 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.168 0.461 3.684 1.00 0.00 C ATOM 1066 CG LYS A 67 -13.168 0.545 4.843 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.760 1.692 5.780 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.944 2.060 6.679 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.613 3.252 7.515 1.00 0.00 N ATOM 0 H LYS A 67 -10.915 -0.039 1.640 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.073 -1.709 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.149 0.538 4.062 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.318 1.295 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -14.174 0.713 4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -13.189 -0.398 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.906 1.393 6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -12.448 2.559 5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -14.822 2.269 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -14.197 1.216 7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -14.426 3.489 8.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.788 3.039 8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -13.394 4.059 6.897 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.165 -0.411 1.432 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.561 -0.501 0.964 1.00 0.00 C ATOM 1085 C ALA A 68 -15.826 -1.844 0.318 1.00 0.00 C ATOM 1086 O ALA A 68 -16.861 -2.437 0.526 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.804 0.608 -0.073 1.00 0.00 C ATOM 0 H ALA A 68 -13.541 0.141 0.844 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.229 -0.387 1.818 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.833 0.554 -0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.629 1.581 0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.122 0.476 -0.913 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.888 -2.303 -0.451 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.084 -3.611 -1.112 1.00 0.00 C ATOM 1095 C ARG A 69 -15.207 -4.714 -0.072 1.00 0.00 C ATOM 1096 O ARG A 69 -15.846 -5.717 -0.301 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.874 -3.901 -2.021 1.00 0.00 C ATOM 1098 CG ARG A 69 -14.062 -3.172 -3.353 1.00 0.00 C ATOM 1099 CD ARG A 69 -12.910 -3.535 -4.277 1.00 0.00 C ATOM 1100 NE ARG A 69 -11.655 -2.969 -3.715 1.00 0.00 N ATOM 1101 CZ ARG A 69 -10.565 -2.986 -4.434 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -10.605 -3.504 -5.632 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -9.472 -2.485 -3.929 1.00 0.00 N ATOM 0 H ARG A 69 -14.004 -1.835 -0.649 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.999 -3.580 -1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.954 -3.571 -1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.779 -4.974 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -15.012 -3.453 -3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -14.092 -2.094 -3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -12.828 -4.618 -4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.088 -3.140 -5.277 1.00 0.00 H new ATOM 0 HE ARG A 69 -11.646 -2.571 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.479 -3.887 -5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -9.763 -3.525 -6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -9.479 -2.090 -2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -8.610 -2.489 -4.474 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.593 -4.507 1.056 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.665 -5.534 2.114 1.00 0.00 C ATOM 1119 C TYR A 70 -16.097 -5.703 2.613 1.00 0.00 C ATOM 1120 O TYR A 70 -16.546 -6.811 2.841 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.783 -5.084 3.287 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.722 -6.205 4.323 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.669 -6.288 5.324 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.723 -7.155 4.267 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.619 -7.306 6.253 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.671 -8.172 5.198 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.620 -8.256 6.199 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.566 -9.271 7.131 1.00 0.00 O ATOM 0 H TYR A 70 -14.049 -3.675 1.286 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.323 -6.486 1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.780 -4.843 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -14.188 -4.178 3.737 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.455 -5.550 5.380 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.976 -7.102 3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -15.368 -7.360 7.029 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.883 -8.908 5.144 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.798 -9.849 6.941 1.00 0.00 H new