USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=23 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 36 ASN :FLIP amide:sc= 0.0404 F(o=-0.18,f=0.81) USER MOD Set 1.2: A 38 SER OG : rot -125:sc= 0.771 USER MOD Set 2.1: A 26 HIS : no HE2:sc= -19! C(o=-24!,f=-30!) USER MOD Set 2.2: A 30 HIS :FLIP no HD1:sc= -4.55! C(o=-28!,f=-24!) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= -0.0543 (180deg=-0.435) USER MOD Single : A 12 MET CE :methyl 168:sc= -0.857 (180deg=-1.5) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 119:sc= -1.1 USER MOD Single : A 15 TYR OH : rot 173:sc= -1.93 USER MOD Single : A 20 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 95:sc= 1.28 USER MOD Single : A 22 SER OG : rot 84:sc= 1.21 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 80:sc= 0.773 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 112:sc= -6.24! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -164:sc= -0.374 (180deg=-1.03) USER MOD Single : A 52 SER OG : rot 180:sc= -0.201 USER MOD Single : A 54 LYS NZ :NH3+ -124:sc= -1.4 (180deg=-3.4!) USER MOD Single : A 56 LYS NZ :NH3+ -139:sc= -0.771 (180deg=-2.47!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 MET CE :methyl -109:sc= -0.637 (180deg=-0.914) USER MOD Single : A 64 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0802) 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 -9.014 -5.538 4.037 1.00 0.00 N ATOM 155 CA LYS A 11 -8.724 -4.257 3.327 1.00 0.00 C ATOM 156 C LYS A 11 -7.358 -3.698 3.742 1.00 0.00 C ATOM 157 O LYS A 11 -7.183 -3.205 4.837 1.00 0.00 O ATOM 158 CB LYS A 11 -9.835 -3.232 3.681 1.00 0.00 C ATOM 159 CG LYS A 11 -10.328 -3.487 5.108 1.00 0.00 C ATOM 160 CD LYS A 11 -11.143 -2.287 5.591 1.00 0.00 C ATOM 161 CE LYS A 11 -11.520 -2.495 7.061 1.00 0.00 C ATOM 162 NZ LYS A 11 -10.307 -2.454 7.924 1.00 0.00 N ATOM 0 HA LYS A 11 -8.703 -4.441 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.449 -2.216 3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.663 -3.319 2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.939 -4.389 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.480 -3.655 5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.565 -1.370 5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.042 -2.175 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.222 -1.723 7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.026 -3.453 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.585 -2.240 8.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.828 -3.377 7.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.660 -1.717 7.578 1.00 0.00 H new ATOM 176 N MET A 12 -6.423 -3.795 2.840 1.00 0.00 N ATOM 177 CA MET A 12 -5.057 -3.292 3.121 1.00 0.00 C ATOM 178 C MET A 12 -5.059 -1.783 3.355 1.00 0.00 C ATOM 179 O MET A 12 -5.999 -1.098 2.999 1.00 0.00 O ATOM 180 CB MET A 12 -4.191 -3.591 1.877 1.00 0.00 C ATOM 181 CG MET A 12 -3.663 -5.027 1.939 1.00 0.00 C ATOM 182 SD MET A 12 -3.014 -5.723 0.402 1.00 0.00 S ATOM 183 CE MET A 12 -2.237 -4.209 -0.227 1.00 0.00 C ATOM 0 H MET A 12 -6.550 -4.205 1.915 1.00 0.00 H new ATOM 0 HA MET A 12 -4.671 -3.777 4.018 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.781 -3.450 0.971 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.358 -2.890 1.827 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.874 -5.067 2.690 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.470 -5.671 2.290 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.591 -4.455 -1.070 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.009 -3.512 -0.553 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.643 -3.749 0.563 1.00 0.00 H new ATOM 193 N SER A 13 -3.988 -1.305 3.944 1.00 0.00 N ATOM 194 CA SER A 13 -3.870 0.151 4.222 1.00 0.00 C ATOM 195 C SER A 13 -3.260 0.856 3.018 1.00 0.00 C ATOM 196 O SER A 13 -2.784 0.214 2.101 1.00 0.00 O ATOM 197 CB SER A 13 -2.934 0.334 5.429 1.00 0.00 C ATOM 198 OG SER A 13 -3.342 -0.679 6.340 1.00 0.00 O ATOM 0 H SER A 13 -3.191 -1.867 4.243 1.00 0.00 H new ATOM 0 HA SER A 13 -4.855 0.572 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.888 0.217 5.144 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.036 1.328 5.866 1.00 0.00 H new ATOM 0 HG SER A 13 -2.789 -0.635 7.148 1.00 0.00 H new ATOM 204 N SER A 14 -3.274 2.157 3.031 1.00 0.00 N ATOM 205 CA SER A 14 -2.696 2.893 1.891 1.00 0.00 C ATOM 206 C SER A 14 -1.225 2.581 1.764 1.00 0.00 C ATOM 207 O SER A 14 -0.674 2.583 0.681 1.00 0.00 O ATOM 208 CB SER A 14 -2.881 4.394 2.153 1.00 0.00 C ATOM 209 OG SER A 14 -4.160 4.478 2.760 1.00 0.00 O ATOM 0 H SER A 14 -3.659 2.734 3.779 1.00 0.00 H new ATOM 0 HA SER A 14 -3.193 2.600 0.966 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.102 4.785 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.839 4.969 1.228 1.00 0.00 H new ATOM 0 HG SER A 14 -4.071 4.855 3.660 1.00 0.00 H new ATOM 215 N TYR A 15 -0.613 2.316 2.876 1.00 0.00 N ATOM 216 CA TYR A 15 0.821 1.998 2.852 1.00 0.00 C ATOM 217 C TYR A 15 1.004 0.595 2.318 1.00 0.00 C ATOM 218 O TYR A 15 1.794 0.358 1.437 1.00 0.00 O ATOM 219 CB TYR A 15 1.371 2.057 4.300 1.00 0.00 C ATOM 220 CG TYR A 15 2.748 1.363 4.369 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.706 1.583 3.390 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.027 0.474 5.383 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.907 0.924 3.430 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.234 -0.186 5.417 1.00 0.00 C ATOM 225 CZ TYR A 15 5.181 0.034 4.442 1.00 0.00 C ATOM 226 OH TYR A 15 6.365 -0.645 4.464 1.00 0.00 O ATOM 0 H TYR A 15 -1.049 2.307 3.798 1.00 0.00 H new ATOM 0 HA TYR A 15 1.351 2.711 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.461 3.094 4.622 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.674 1.570 4.983 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.504 2.279 2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.294 0.294 6.156 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.644 1.105 2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.440 -0.883 6.216 1.00 0.00 H new ATOM 0 HH TYR A 15 6.440 -1.144 5.304 1.00 0.00 H new ATOM 236 N ALA A 16 0.274 -0.313 2.886 1.00 0.00 N ATOM 237 CA ALA A 16 0.382 -1.703 2.433 1.00 0.00 C ATOM 238 C ALA A 16 0.150 -1.793 0.933 1.00 0.00 C ATOM 239 O ALA A 16 0.661 -2.681 0.278 1.00 0.00 O ATOM 240 CB ALA A 16 -0.673 -2.539 3.161 1.00 0.00 C ATOM 0 H ALA A 16 -0.390 -0.146 3.642 1.00 0.00 H new ATOM 0 HA ALA A 16 1.382 -2.077 2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.605 -3.576 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.501 -2.486 4.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.666 -2.151 2.932 1.00 0.00 H new ATOM 246 N PHE A 17 -0.610 -0.858 0.400 1.00 0.00 N ATOM 247 CA PHE A 17 -0.866 -0.896 -1.061 1.00 0.00 C ATOM 248 C PHE A 17 0.393 -0.482 -1.788 1.00 0.00 C ATOM 249 O PHE A 17 0.672 -0.943 -2.877 1.00 0.00 O ATOM 250 CB PHE A 17 -2.038 0.094 -1.384 1.00 0.00 C ATOM 251 CG PHE A 17 -3.297 -0.690 -1.785 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.491 -1.072 -3.101 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.268 -0.998 -0.846 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.633 -1.745 -3.472 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.412 -1.674 -1.224 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.591 -2.043 -2.536 1.00 0.00 C ATOM 0 H PHE A 17 -1.050 -0.091 0.909 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.144 -1.900 -1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.249 0.716 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.745 0.765 -2.192 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.741 -0.840 -3.842 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.130 -0.709 0.185 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.775 -2.039 -4.501 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.166 -1.913 -0.488 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.487 -2.568 -2.831 1.00 0.00 H new ATOM 266 N PHE A 18 1.132 0.380 -1.162 1.00 0.00 N ATOM 267 CA PHE A 18 2.387 0.850 -1.783 1.00 0.00 C ATOM 268 C PHE A 18 3.443 -0.226 -1.615 1.00 0.00 C ATOM 269 O PHE A 18 4.439 -0.230 -2.312 1.00 0.00 O ATOM 270 CB PHE A 18 2.828 2.169 -1.097 1.00 0.00 C ATOM 271 CG PHE A 18 4.315 2.438 -1.347 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.278 1.868 -0.534 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.713 3.266 -2.381 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.613 2.125 -0.750 1.00 0.00 C ATOM 275 CE2 PHE A 18 6.050 3.521 -2.595 1.00 0.00 C ATOM 276 CZ PHE A 18 6.998 2.952 -1.780 1.00 0.00 C ATOM 0 H PHE A 18 0.920 0.779 -0.247 1.00 0.00 H new ATOM 0 HA PHE A 18 2.244 1.043 -2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.234 2.999 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.639 2.108 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.981 1.217 0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.971 3.715 -3.025 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.359 1.677 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.353 4.169 -3.404 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.046 3.154 -1.948 1.00 0.00 H new ATOM 286 N VAL A 19 3.209 -1.128 -0.668 1.00 0.00 N ATOM 287 CA VAL A 19 4.184 -2.212 -0.443 1.00 0.00 C ATOM 288 C VAL A 19 3.947 -3.277 -1.437 1.00 0.00 C ATOM 289 O VAL A 19 4.856 -3.738 -2.032 1.00 0.00 O ATOM 290 CB VAL A 19 4.027 -2.807 0.978 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.945 -4.048 1.117 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.456 -1.754 2.009 1.00 0.00 C ATOM 0 H VAL A 19 2.390 -1.142 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 19 5.191 -1.807 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 19 2.989 -3.095 1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.837 -4.470 2.116 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.662 -4.795 0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.982 -3.753 0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.349 -2.164 3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.497 -1.480 1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.827 -0.869 1.909 1.00 0.00 H new ATOM 302 N GLN A 20 2.716 -3.664 -1.596 1.00 0.00 N ATOM 303 CA GLN A 20 2.440 -4.720 -2.576 1.00 0.00 C ATOM 304 C GLN A 20 2.912 -4.243 -3.935 1.00 0.00 C ATOM 305 O GLN A 20 3.196 -5.020 -4.822 1.00 0.00 O ATOM 306 CB GLN A 20 0.905 -5.044 -2.560 1.00 0.00 C ATOM 307 CG GLN A 20 0.110 -4.205 -3.618 1.00 0.00 C ATOM 308 CD GLN A 20 -0.023 -4.989 -4.943 1.00 0.00 C ATOM 309 OE1 GLN A 20 0.718 -5.908 -5.222 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.963 -4.651 -5.780 1.00 0.00 N ATOM 0 H GLN A 20 1.907 -3.296 -1.095 1.00 0.00 H new ATOM 0 HA GLN A 20 2.972 -5.640 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.758 -6.106 -2.757 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.504 -4.845 -1.566 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.880 -3.964 -3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.620 -3.259 -3.798 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.592 -3.880 -5.556 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.070 -5.158 -6.659 1.00 0.00 H new ATOM 319 N THR A 21 3.000 -2.939 -4.051 1.00 0.00 N ATOM 320 CA THR A 21 3.453 -2.344 -5.322 1.00 0.00 C ATOM 321 C THR A 21 4.952 -2.384 -5.369 1.00 0.00 C ATOM 322 O THR A 21 5.538 -2.578 -6.417 1.00 0.00 O ATOM 323 CB THR A 21 2.977 -0.892 -5.383 1.00 0.00 C ATOM 324 OG1 THR A 21 1.565 -0.963 -5.418 1.00 0.00 O ATOM 325 CG2 THR A 21 3.363 -0.259 -6.717 1.00 0.00 C ATOM 0 H THR A 21 2.775 -2.271 -3.313 1.00 0.00 H new ATOM 0 HA THR A 21 3.046 -2.899 -6.167 1.00 0.00 H new ATOM 0 HB THR A 21 3.397 -0.326 -4.552 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.210 -0.863 -4.510 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.017 0.774 -6.743 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.447 -0.281 -6.830 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.902 -0.817 -7.532 1.00 0.00 H new ATOM 333 N SER A 22 5.558 -2.207 -4.217 1.00 0.00 N ATOM 334 CA SER A 22 7.038 -2.234 -4.155 1.00 0.00 C ATOM 335 C SER A 22 7.503 -3.675 -4.033 1.00 0.00 C ATOM 336 O SER A 22 8.650 -3.977 -4.229 1.00 0.00 O ATOM 337 CB SER A 22 7.492 -1.456 -2.907 1.00 0.00 C ATOM 338 OG SER A 22 7.029 -0.130 -3.133 1.00 0.00 O ATOM 0 H SER A 22 5.086 -2.047 -3.327 1.00 0.00 H new ATOM 0 HA SER A 22 7.459 -1.784 -5.054 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.064 -1.878 -1.998 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.576 -1.485 -2.792 1.00 0.00 H new ATOM 0 HG SER A 22 6.093 -0.058 -2.851 1.00 0.00 H new ATOM 344 N ARG A 23 6.555 -4.534 -3.725 1.00 0.00 N ATOM 345 CA ARG A 23 6.840 -5.994 -3.561 1.00 0.00 C ATOM 346 C ARG A 23 7.101 -6.663 -4.892 1.00 0.00 C ATOM 347 O ARG A 23 8.131 -7.273 -5.094 1.00 0.00 O ATOM 348 CB ARG A 23 5.596 -6.624 -2.914 1.00 0.00 C ATOM 349 CG ARG A 23 5.813 -8.121 -2.656 1.00 0.00 C ATOM 350 CD ARG A 23 4.840 -8.590 -1.538 1.00 0.00 C ATOM 351 NE ARG A 23 4.452 -10.012 -1.785 1.00 0.00 N ATOM 352 CZ ARG A 23 5.339 -10.956 -1.643 1.00 0.00 C ATOM 353 NH1 ARG A 23 6.546 -10.634 -1.289 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.987 -12.194 -1.858 1.00 0.00 N ATOM 0 H ARG A 23 5.579 -4.276 -3.578 1.00 0.00 H new ATOM 0 HA ARG A 23 7.731 -6.127 -2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.373 -6.117 -1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.732 -6.484 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.638 -8.689 -3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.845 -8.306 -2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.316 -8.495 -0.562 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.953 -7.956 -1.523 1.00 0.00 H new ATOM 0 HE ARG A 23 3.498 -10.242 -2.063 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.786 -9.656 -1.127 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.254 -11.359 -1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.029 -12.411 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.670 -12.944 -1.751 1.00 0.00 H new ATOM 368 N GLU A 24 6.156 -6.562 -5.770 1.00 0.00 N ATOM 369 CA GLU A 24 6.333 -7.189 -7.102 1.00 0.00 C ATOM 370 C GLU A 24 7.591 -6.646 -7.748 1.00 0.00 C ATOM 371 O GLU A 24 8.202 -7.288 -8.579 1.00 0.00 O ATOM 372 CB GLU A 24 5.129 -6.816 -7.979 1.00 0.00 C ATOM 373 CG GLU A 24 3.897 -7.577 -7.487 1.00 0.00 C ATOM 374 CD GLU A 24 2.669 -7.113 -8.276 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.888 -6.496 -9.304 1.00 0.00 O ATOM 376 OE2 GLU A 24 1.582 -7.401 -7.803 1.00 0.00 O ATOM 0 H GLU A 24 5.271 -6.075 -5.627 1.00 0.00 H new ATOM 0 HA GLU A 24 6.410 -8.271 -6.997 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.950 -5.742 -7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.332 -7.063 -9.021 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.042 -8.650 -7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.747 -7.401 -6.422 1.00 0.00 H new ATOM 383 N GLU A 25 7.947 -5.457 -7.338 1.00 0.00 N ATOM 384 CA GLU A 25 9.149 -4.802 -7.876 1.00 0.00 C ATOM 385 C GLU A 25 10.397 -5.288 -7.136 1.00 0.00 C ATOM 386 O GLU A 25 11.495 -5.233 -7.660 1.00 0.00 O ATOM 387 CB GLU A 25 8.970 -3.276 -7.663 1.00 0.00 C ATOM 388 CG GLU A 25 8.169 -2.690 -8.829 1.00 0.00 C ATOM 389 CD GLU A 25 9.046 -2.657 -10.083 1.00 0.00 C ATOM 390 OE1 GLU A 25 9.958 -1.845 -10.086 1.00 0.00 O ATOM 391 OE2 GLU A 25 8.754 -3.443 -10.969 1.00 0.00 O ATOM 0 H GLU A 25 7.439 -4.913 -6.641 1.00 0.00 H new ATOM 0 HA GLU A 25 9.274 -5.038 -8.933 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.454 -3.087 -6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.944 -2.790 -7.596 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.278 -3.291 -9.011 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.830 -1.684 -8.582 1.00 0.00 H new ATOM 398 N HIS A 26 10.188 -5.759 -5.927 1.00 0.00 N ATOM 399 CA HIS A 26 11.327 -6.270 -5.091 1.00 0.00 C ATOM 400 C HIS A 26 11.536 -7.775 -5.315 1.00 0.00 C ATOM 401 O HIS A 26 12.582 -8.302 -5.039 1.00 0.00 O ATOM 402 CB HIS A 26 10.955 -5.985 -3.586 1.00 0.00 C ATOM 403 CG HIS A 26 11.429 -7.094 -2.627 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.192 -6.915 -1.653 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.061 -8.424 -2.565 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.342 -7.978 -0.979 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.658 -9.000 -1.486 1.00 0.00 N ATOM 0 H HIS A 26 9.273 -5.812 -5.480 1.00 0.00 H new ATOM 0 HA HIS A 26 12.257 -5.772 -5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.397 -5.036 -3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.874 -5.875 -3.499 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.638 -6.025 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.405 -8.926 -3.261 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.956 -8.046 -0.093 1.00 0.00 H new ATOM 415 N LYS A 27 10.539 -8.427 -5.829 1.00 0.00 N ATOM 416 CA LYS A 27 10.675 -9.886 -6.068 1.00 0.00 C ATOM 417 C LYS A 27 11.906 -10.213 -6.912 1.00 0.00 C ATOM 418 O LYS A 27 12.625 -11.151 -6.626 1.00 0.00 O ATOM 419 CB LYS A 27 9.426 -10.370 -6.813 1.00 0.00 C ATOM 420 CG LYS A 27 9.440 -11.894 -6.865 1.00 0.00 C ATOM 421 CD LYS A 27 8.182 -12.384 -7.583 1.00 0.00 C ATOM 422 CE LYS A 27 8.171 -13.911 -7.576 1.00 0.00 C ATOM 423 NZ LYS A 27 7.143 -14.431 -8.520 1.00 0.00 N ATOM 0 H LYS A 27 9.642 -8.019 -6.093 1.00 0.00 H new ATOM 0 HA LYS A 27 10.786 -10.383 -5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.526 -10.019 -6.308 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.406 -9.959 -7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.331 -12.244 -7.387 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.480 -12.304 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.291 -11.998 -7.088 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.163 -12.012 -8.607 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.154 -14.289 -7.856 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.965 -14.274 -6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.150 -15.471 -8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.204 -14.086 -8.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.356 -14.100 -9.483 1.00 0.00 H new ATOM 437 N LYS A 28 12.127 -9.427 -7.932 1.00 0.00 N ATOM 438 CA LYS A 28 13.309 -9.673 -8.816 1.00 0.00 C ATOM 439 C LYS A 28 14.597 -9.103 -8.218 1.00 0.00 C ATOM 440 O LYS A 28 15.676 -9.579 -8.516 1.00 0.00 O ATOM 441 CB LYS A 28 13.049 -8.980 -10.165 1.00 0.00 C ATOM 442 CG LYS A 28 11.782 -9.563 -10.791 1.00 0.00 C ATOM 443 CD LYS A 28 11.389 -8.732 -12.022 1.00 0.00 C ATOM 444 CE LYS A 28 12.454 -8.888 -13.122 1.00 0.00 C ATOM 445 NZ LYS A 28 11.869 -8.564 -14.456 1.00 0.00 N ATOM 0 H LYS A 28 11.546 -8.630 -8.192 1.00 0.00 H new ATOM 0 HA LYS A 28 13.437 -10.749 -8.930 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.937 -7.906 -10.020 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.899 -9.125 -10.832 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.950 -10.601 -11.078 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.970 -9.561 -10.064 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.418 -9.057 -12.396 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.290 -7.682 -11.746 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.298 -8.229 -12.917 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.839 -9.908 -13.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.597 -8.673 -15.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.078 -9.210 -14.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.523 -7.583 -14.454 1.00 0.00 H new ATOM 459 N LYS A 29 14.454 -8.098 -7.378 1.00 0.00 N ATOM 460 CA LYS A 29 15.654 -7.463 -6.736 1.00 0.00 C ATOM 461 C LYS A 29 15.969 -8.124 -5.388 1.00 0.00 C ATOM 462 O LYS A 29 16.925 -7.766 -4.730 1.00 0.00 O ATOM 463 CB LYS A 29 15.325 -5.963 -6.529 1.00 0.00 C ATOM 464 CG LYS A 29 16.566 -5.210 -6.001 1.00 0.00 C ATOM 465 CD LYS A 29 16.446 -3.723 -6.360 1.00 0.00 C ATOM 466 CE LYS A 29 15.195 -3.150 -5.691 1.00 0.00 C ATOM 467 NZ LYS A 29 15.183 -1.663 -5.786 1.00 0.00 N ATOM 0 H LYS A 29 13.558 -7.691 -7.110 1.00 0.00 H new ATOM 0 HA LYS A 29 16.530 -7.587 -7.372 1.00 0.00 H new ATOM 0 HB2 LYS A 29 14.997 -5.522 -7.470 1.00 0.00 H new ATOM 0 HB3 LYS A 29 14.500 -5.858 -5.824 1.00 0.00 H new ATOM 0 HG2 LYS A 29 16.646 -5.330 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 29 17.473 -5.629 -6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 29 17.332 -3.182 -6.027 1.00 0.00 H new ATOM 0 HD3 LYS A 29 16.385 -3.600 -7.441 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.303 -3.557 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 29 15.165 -3.453 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.327 -1.293 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.025 -1.278 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.189 -1.379 -6.786 1.00 0.00 H new ATOM 481 N HIS A 30 15.155 -9.095 -5.016 1.00 0.00 N ATOM 482 CA HIS A 30 15.374 -9.812 -3.712 1.00 0.00 C ATOM 483 C HIS A 30 14.883 -11.270 -3.798 1.00 0.00 C ATOM 484 O HIS A 30 13.945 -11.645 -3.122 1.00 0.00 O ATOM 485 CB HIS A 30 14.527 -9.138 -2.629 1.00 0.00 C ATOM 486 CG HIS A 30 14.923 -7.672 -2.411 1.00 0.00 C ATOM 487 ND1 HIS A 30 14.458 -6.531 -3.029 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 15.698 -7.270 -1.520 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 15.016 -5.443 -2.442 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 15.770 -6.005 -1.508 1.00 0.00 N flip ATOM 0 H HIS A 30 14.353 -9.419 -5.557 1.00 0.00 H new ATOM 0 HA HIS A 30 16.440 -9.781 -3.486 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.475 -9.190 -2.908 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.636 -9.685 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.238 -7.917 -0.845 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.882 -4.397 -2.674 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.345 -5.477 -0.852 1.00 0.00 H new ATOM 498 N PRO A 31 15.523 -12.072 -4.623 1.00 0.00 N ATOM 499 CA PRO A 31 15.122 -13.470 -4.768 1.00 0.00 C ATOM 500 C PRO A 31 15.404 -14.291 -3.500 1.00 0.00 C ATOM 501 O PRO A 31 14.823 -15.342 -3.301 1.00 0.00 O ATOM 502 CB PRO A 31 15.978 -14.007 -5.964 1.00 0.00 C ATOM 503 CG PRO A 31 16.998 -12.875 -6.343 1.00 0.00 C ATOM 504 CD PRO A 31 16.658 -11.641 -5.463 1.00 0.00 C ATOM 0 HA PRO A 31 14.049 -13.555 -4.939 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.502 -14.920 -5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.342 -14.253 -6.814 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.022 -13.204 -6.166 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.922 -12.626 -7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.511 -11.345 -4.852 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.391 -10.780 -6.076 1.00 0.00 H new ATOM 512 N ASP A 32 16.278 -13.784 -2.671 1.00 0.00 N ATOM 513 CA ASP A 32 16.628 -14.510 -1.401 1.00 0.00 C ATOM 514 C ASP A 32 15.727 -14.116 -0.238 1.00 0.00 C ATOM 515 O ASP A 32 15.275 -14.958 0.514 1.00 0.00 O ATOM 516 CB ASP A 32 18.072 -14.140 -1.038 1.00 0.00 C ATOM 517 CG ASP A 32 19.023 -14.769 -2.058 1.00 0.00 C ATOM 518 OD1 ASP A 32 18.874 -14.427 -3.219 1.00 0.00 O ATOM 519 OD2 ASP A 32 19.843 -15.556 -1.619 1.00 0.00 O ATOM 0 H ASP A 32 16.767 -12.900 -2.813 1.00 0.00 H new ATOM 0 HA ASP A 32 16.501 -15.579 -1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.192 -13.057 -1.031 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.310 -14.494 -0.035 1.00 0.00 H new ATOM 524 N ALA A 33 15.489 -12.855 -0.112 1.00 0.00 N ATOM 525 CA ALA A 33 14.621 -12.370 0.996 1.00 0.00 C ATOM 526 C ALA A 33 13.276 -13.103 1.049 1.00 0.00 C ATOM 527 O ALA A 33 12.731 -13.309 2.115 1.00 0.00 O ATOM 528 CB ALA A 33 14.354 -10.872 0.776 1.00 0.00 C ATOM 0 H ALA A 33 15.856 -12.129 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 33 15.138 -12.558 1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.719 -10.494 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.300 -10.330 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.854 -10.728 -0.182 1.00 0.00 H new ATOM 534 N SER A 34 12.771 -13.473 -0.105 1.00 0.00 N ATOM 535 CA SER A 34 11.461 -14.196 -0.157 1.00 0.00 C ATOM 536 C SER A 34 10.371 -13.426 0.594 1.00 0.00 C ATOM 537 O SER A 34 9.278 -13.918 0.767 1.00 0.00 O ATOM 538 CB SER A 34 11.624 -15.591 0.475 1.00 0.00 C ATOM 539 OG SER A 34 12.762 -16.135 -0.173 1.00 0.00 O ATOM 0 H SER A 34 13.209 -13.306 -1.011 1.00 0.00 H new ATOM 0 HA SER A 34 11.161 -14.285 -1.201 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.773 -15.525 1.553 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.740 -16.208 0.312 1.00 0.00 H new ATOM 0 HG SER A 34 13.576 -15.767 0.231 1.00 0.00 H new ATOM 545 N VAL A 35 10.701 -12.224 1.007 1.00 0.00 N ATOM 546 CA VAL A 35 9.724 -11.372 1.750 1.00 0.00 C ATOM 547 C VAL A 35 9.007 -12.118 2.876 1.00 0.00 C ATOM 548 O VAL A 35 7.940 -12.672 2.681 1.00 0.00 O ATOM 549 CB VAL A 35 8.688 -10.867 0.746 1.00 0.00 C ATOM 550 CG1 VAL A 35 7.668 -9.953 1.462 1.00 0.00 C ATOM 551 CG2 VAL A 35 9.421 -10.074 -0.334 1.00 0.00 C ATOM 0 H VAL A 35 11.615 -11.796 0.858 1.00 0.00 H new ATOM 0 HA VAL A 35 10.276 -10.557 2.218 1.00 0.00 H new ATOM 0 HB VAL A 35 8.153 -11.706 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.932 -9.596 0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.164 -10.516 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.188 -9.102 1.902 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.702 -9.702 -1.064 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.942 -9.233 0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.143 -10.720 -0.833 1.00 0.00 H new ATOM 561 N ASN A 36 9.600 -12.091 4.046 1.00 0.00 N ATOM 562 CA ASN A 36 8.979 -12.786 5.209 1.00 0.00 C ATOM 563 C ASN A 36 7.950 -11.882 5.885 1.00 0.00 C ATOM 564 O ASN A 36 7.452 -12.196 6.948 1.00 0.00 O ATOM 565 CB ASN A 36 10.089 -13.104 6.220 1.00 0.00 C ATOM 566 CG ASN A 36 9.539 -14.051 7.285 1.00 0.00 C ATOM 567 OD1 ASN A 36 9.107 -13.553 8.410 1.00 0.00 O flip ATOM 568 ND2 ASN A 36 9.497 -15.251 7.104 1.00 0.00 N flip ATOM 0 H ASN A 36 10.483 -11.619 4.242 1.00 0.00 H new ATOM 0 HA ASN A 36 8.482 -13.694 4.867 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.939 -13.561 5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.450 -12.186 6.683 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.833 -15.646 6.226 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.125 -15.864 7.830 1.00 0.00 H new ATOM 575 N PHE A 37 7.656 -10.771 5.243 1.00 0.00 N ATOM 576 CA PHE A 37 6.662 -9.811 5.811 1.00 0.00 C ATOM 577 C PHE A 37 6.995 -9.492 7.275 1.00 0.00 C ATOM 578 O PHE A 37 6.144 -9.471 8.144 1.00 0.00 O ATOM 579 CB PHE A 37 5.246 -10.432 5.681 1.00 0.00 C ATOM 580 CG PHE A 37 4.764 -10.227 4.243 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.424 -8.959 3.799 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.703 -11.286 3.358 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.034 -8.758 2.495 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.310 -11.080 2.051 1.00 0.00 C ATOM 585 CZ PHE A 37 3.979 -9.815 1.622 1.00 0.00 C ATOM 0 H PHE A 37 8.064 -10.492 4.351 1.00 0.00 H new ATOM 0 HA PHE A 37 6.696 -8.871 5.260 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.273 -11.494 5.925 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.558 -9.961 6.383 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.465 -8.123 4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.964 -12.280 3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.771 -7.766 2.158 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.262 -11.912 1.364 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.676 -9.654 0.598 1.00 0.00 H new ATOM 595 N SER A 38 8.247 -9.254 7.500 1.00 0.00 N ATOM 596 CA SER A 38 8.721 -8.931 8.860 1.00 0.00 C ATOM 597 C SER A 38 10.105 -8.335 8.754 1.00 0.00 C ATOM 598 O SER A 38 10.777 -8.107 9.741 1.00 0.00 O ATOM 599 CB SER A 38 8.788 -10.227 9.689 1.00 0.00 C ATOM 600 OG SER A 38 9.944 -10.896 9.202 1.00 0.00 O ATOM 0 H SER A 38 8.974 -9.270 6.785 1.00 0.00 H new ATOM 0 HA SER A 38 8.044 -8.225 9.341 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.871 -10.014 10.755 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.892 -10.832 9.554 1.00 0.00 H new ATOM 0 HG SER A 38 9.700 -11.799 8.908 1.00 0.00 H new ATOM 606 N GLU A 39 10.494 -8.096 7.523 1.00 0.00 N ATOM 607 CA GLU A 39 11.828 -7.513 7.241 1.00 0.00 C ATOM 608 C GLU A 39 11.770 -6.694 5.960 1.00 0.00 C ATOM 609 O GLU A 39 12.533 -5.766 5.770 1.00 0.00 O ATOM 610 CB GLU A 39 12.815 -8.685 7.035 1.00 0.00 C ATOM 611 CG GLU A 39 13.223 -9.255 8.401 1.00 0.00 C ATOM 612 CD GLU A 39 14.415 -10.196 8.219 1.00 0.00 C ATOM 613 OE1 GLU A 39 15.520 -9.684 8.268 1.00 0.00 O ATOM 614 OE2 GLU A 39 14.151 -11.375 8.042 1.00 0.00 O ATOM 0 H GLU A 39 9.929 -8.286 6.695 1.00 0.00 H new ATOM 0 HA GLU A 39 12.142 -6.871 8.064 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.352 -9.463 6.428 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.697 -8.341 6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.484 -8.446 9.083 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.386 -9.791 8.849 1.00 0.00 H new ATOM 621 N PHE A 40 10.856 -7.062 5.109 1.00 0.00 N ATOM 622 CA PHE A 40 10.700 -6.344 3.825 1.00 0.00 C ATOM 623 C PHE A 40 9.950 -5.033 4.017 1.00 0.00 C ATOM 624 O PHE A 40 10.389 -4.006 3.562 1.00 0.00 O ATOM 625 CB PHE A 40 9.907 -7.249 2.877 1.00 0.00 C ATOM 626 CG PHE A 40 9.616 -6.495 1.577 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.650 -5.967 0.823 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.313 -6.325 1.146 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.385 -5.281 -0.334 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.051 -5.640 -0.013 1.00 0.00 C ATOM 631 CZ PHE A 40 9.087 -5.115 -0.756 1.00 0.00 C ATOM 0 H PHE A 40 10.207 -7.836 5.253 1.00 0.00 H new ATOM 0 HA PHE A 40 11.683 -6.110 3.417 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.473 -8.156 2.665 1.00 0.00 H new ATOM 0 HB3 PHE A 40 8.974 -7.558 3.348 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.672 -6.096 1.148 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.498 -6.734 1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.197 -4.870 -0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.031 -5.512 -0.344 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.879 -4.574 -1.668 1.00 0.00 H new ATOM 641 N SER A 41 8.795 -5.106 4.627 1.00 0.00 N ATOM 642 CA SER A 41 8.009 -3.867 4.855 1.00 0.00 C ATOM 643 C SER A 41 8.871 -2.818 5.545 1.00 0.00 C ATOM 644 O SER A 41 8.619 -1.653 5.436 1.00 0.00 O ATOM 645 CB SER A 41 6.808 -4.206 5.756 1.00 0.00 C ATOM 646 OG SER A 41 7.351 -5.063 6.750 1.00 0.00 O ATOM 0 H SER A 41 8.368 -5.965 4.973 1.00 0.00 H new ATOM 0 HA SER A 41 7.668 -3.471 3.898 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.375 -3.308 6.197 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.015 -4.700 5.194 1.00 0.00 H new ATOM 0 HG SER A 41 6.644 -5.328 7.375 1.00 0.00 H new ATOM 652 N LYS A 42 9.862 -3.252 6.269 1.00 0.00 N ATOM 653 CA LYS A 42 10.714 -2.262 6.942 1.00 0.00 C ATOM 654 C LYS A 42 11.358 -1.394 5.869 1.00 0.00 C ATOM 655 O LYS A 42 11.609 -0.220 6.060 1.00 0.00 O ATOM 656 CB LYS A 42 11.813 -3.013 7.738 1.00 0.00 C ATOM 657 CG LYS A 42 12.356 -2.103 8.867 1.00 0.00 C ATOM 658 CD LYS A 42 11.453 -2.211 10.124 1.00 0.00 C ATOM 659 CE LYS A 42 11.548 -3.630 10.739 1.00 0.00 C ATOM 660 NZ LYS A 42 11.425 -3.558 12.222 1.00 0.00 N ATOM 0 H LYS A 42 10.109 -4.231 6.417 1.00 0.00 H new ATOM 0 HA LYS A 42 10.133 -1.643 7.626 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.405 -3.930 8.162 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.624 -3.304 7.071 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.377 -2.392 9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.393 -1.069 8.524 1.00 0.00 H new ATOM 0 HD2 LYS A 42 11.755 -1.467 10.861 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.419 -1.992 9.856 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.760 -4.264 10.332 1.00 0.00 H new ATOM 0 HE3 LYS A 42 12.499 -4.089 10.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 11.490 -4.516 12.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 12.192 -2.969 12.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.507 -3.139 12.474 1.00 0.00 H new ATOM 674 N LYS A 43 11.602 -2.020 4.750 1.00 0.00 N ATOM 675 CA LYS A 43 12.216 -1.327 3.616 1.00 0.00 C ATOM 676 C LYS A 43 11.202 -0.408 2.918 1.00 0.00 C ATOM 677 O LYS A 43 11.417 0.787 2.807 1.00 0.00 O ATOM 678 CB LYS A 43 12.680 -2.414 2.619 1.00 0.00 C ATOM 679 CG LYS A 43 13.827 -1.872 1.748 1.00 0.00 C ATOM 680 CD LYS A 43 15.170 -1.940 2.517 1.00 0.00 C ATOM 681 CE LYS A 43 16.327 -1.910 1.510 1.00 0.00 C ATOM 682 NZ LYS A 43 17.630 -1.761 2.216 1.00 0.00 N ATOM 0 H LYS A 43 11.392 -3.004 4.585 1.00 0.00 H new ATOM 0 HA LYS A 43 13.046 -0.711 3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.011 -3.300 3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 43 11.846 -2.720 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 43 13.898 -2.452 0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 43 13.618 -0.842 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.251 -1.101 3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.215 -2.850 3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.328 -2.828 0.922 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.188 -1.084 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.402 -1.743 1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.632 -0.874 2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 17.767 -2.563 2.864 1.00 0.00 H new ATOM 696 N CYS A 44 10.106 -0.985 2.461 1.00 0.00 N ATOM 697 CA CYS A 44 9.092 -0.162 1.779 1.00 0.00 C ATOM 698 C CYS A 44 8.603 0.953 2.679 1.00 0.00 C ATOM 699 O CYS A 44 8.307 2.041 2.227 1.00 0.00 O ATOM 700 CB CYS A 44 7.930 -1.063 1.401 1.00 0.00 C ATOM 701 SG CYS A 44 8.327 -2.582 0.519 1.00 0.00 S ATOM 0 H CYS A 44 9.888 -1.978 2.538 1.00 0.00 H new ATOM 0 HA CYS A 44 9.531 0.294 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.398 -1.330 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.239 -0.485 0.787 1.00 0.00 H new ATOM 0 HG CYS A 44 8.092 -3.604 1.287 1.00 0.00 H new ATOM 707 N SER A 45 8.526 0.663 3.937 1.00 0.00 N ATOM 708 CA SER A 45 8.057 1.696 4.897 1.00 0.00 C ATOM 709 C SER A 45 8.975 2.891 4.820 1.00 0.00 C ATOM 710 O SER A 45 8.538 4.020 4.764 1.00 0.00 O ATOM 711 CB SER A 45 8.119 1.114 6.325 1.00 0.00 C ATOM 712 OG SER A 45 8.031 2.252 7.172 1.00 0.00 O ATOM 0 H SER A 45 8.765 -0.240 4.346 1.00 0.00 H new ATOM 0 HA SER A 45 7.036 1.993 4.655 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.300 0.418 6.507 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.046 0.565 6.491 1.00 0.00 H new ATOM 0 HG SER A 45 8.062 1.966 8.109 1.00 0.00 H new ATOM 718 N GLU A 46 10.241 2.612 4.812 1.00 0.00 N ATOM 719 CA GLU A 46 11.220 3.701 4.739 1.00 0.00 C ATOM 720 C GLU A 46 11.081 4.449 3.421 1.00 0.00 C ATOM 721 O GLU A 46 11.574 5.552 3.282 1.00 0.00 O ATOM 722 CB GLU A 46 12.632 3.074 4.829 1.00 0.00 C ATOM 723 CG GLU A 46 13.616 4.112 5.373 1.00 0.00 C ATOM 724 CD GLU A 46 13.412 4.264 6.883 1.00 0.00 C ATOM 725 OE1 GLU A 46 13.855 3.368 7.582 1.00 0.00 O ATOM 726 OE2 GLU A 46 12.822 5.266 7.251 1.00 0.00 O ATOM 0 H GLU A 46 10.634 1.672 4.853 1.00 0.00 H new ATOM 0 HA GLU A 46 11.055 4.406 5.554 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.613 2.199 5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.954 2.733 3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.640 3.804 5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.463 5.070 4.876 1.00 0.00 H new ATOM 733 N ARG A 47 10.399 3.815 2.478 1.00 0.00 N ATOM 734 CA ARG A 47 10.183 4.429 1.132 1.00 0.00 C ATOM 735 C ARG A 47 8.777 5.043 1.005 1.00 0.00 C ATOM 736 O ARG A 47 8.485 5.708 0.031 1.00 0.00 O ATOM 737 CB ARG A 47 10.345 3.305 0.078 1.00 0.00 C ATOM 738 CG ARG A 47 10.737 3.922 -1.273 1.00 0.00 C ATOM 739 CD ARG A 47 11.043 2.802 -2.272 1.00 0.00 C ATOM 740 NE ARG A 47 11.815 3.373 -3.408 1.00 0.00 N ATOM 741 CZ ARG A 47 12.008 2.655 -4.480 1.00 0.00 C ATOM 742 NH1 ARG A 47 11.516 1.446 -4.527 1.00 0.00 N ATOM 743 NH2 ARG A 47 12.685 3.169 -5.467 1.00 0.00 N ATOM 0 H ARG A 47 9.983 2.891 2.595 1.00 0.00 H new ATOM 0 HA ARG A 47 10.906 5.231 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.107 2.596 0.401 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.413 2.748 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.928 4.548 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.608 4.566 -1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.614 2.010 -1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.117 2.354 -2.632 1.00 0.00 H new ATOM 0 HE ARG A 47 12.191 4.319 -3.349 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.991 1.078 -3.734 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.657 0.870 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 47 13.054 4.117 -5.393 1.00 0.00 H new ATOM 0 HH22 ARG A 47 12.846 2.623 -6.313 1.00 0.00 H new ATOM 757 N TRP A 48 7.941 4.794 2.003 1.00 0.00 N ATOM 758 CA TRP A 48 6.530 5.339 1.995 1.00 0.00 C ATOM 759 C TRP A 48 6.397 6.543 2.937 1.00 0.00 C ATOM 760 O TRP A 48 6.025 7.622 2.518 1.00 0.00 O ATOM 761 CB TRP A 48 5.621 4.185 2.476 1.00 0.00 C ATOM 762 CG TRP A 48 4.286 4.692 3.045 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.058 4.851 4.332 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.186 4.855 2.350 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.742 5.101 4.399 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.113 5.121 3.179 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.996 4.790 0.994 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.858 5.307 2.657 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.727 4.987 0.465 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.661 5.241 1.304 1.00 0.00 C ATOM 0 H TRP A 48 8.177 4.236 2.823 1.00 0.00 H new ATOM 0 HA TRP A 48 6.254 5.684 0.999 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.425 3.509 1.644 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.143 3.608 3.239 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.766 4.793 5.145 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.252 5.262 5.279 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.830 4.586 0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.024 5.506 3.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.574 4.941 -0.603 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.327 5.387 0.894 1.00 0.00 H new ATOM 781 N LYS A 49 6.690 6.319 4.187 1.00 0.00 N ATOM 782 CA LYS A 49 6.592 7.443 5.203 1.00 0.00 C ATOM 783 C LYS A 49 7.307 8.704 4.712 1.00 0.00 C ATOM 784 O LYS A 49 7.107 9.782 5.236 1.00 0.00 O ATOM 785 CB LYS A 49 7.303 7.013 6.522 1.00 0.00 C ATOM 786 CG LYS A 49 6.797 5.649 7.011 1.00 0.00 C ATOM 787 CD LYS A 49 5.425 5.819 7.692 1.00 0.00 C ATOM 788 CE LYS A 49 4.920 4.453 8.176 1.00 0.00 C ATOM 789 NZ LYS A 49 3.850 4.627 9.201 1.00 0.00 N ATOM 0 H LYS A 49 6.992 5.420 4.562 1.00 0.00 H new ATOM 0 HA LYS A 49 5.533 7.649 5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.380 6.966 6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.130 7.765 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.714 4.959 6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.511 5.215 7.712 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.508 6.507 8.534 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.712 6.255 6.993 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.534 3.881 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.747 3.881 8.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.519 3.694 9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.230 5.154 10.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.055 5.154 8.787 1.00 0.00 H new ATOM 803 N THR A 50 8.116 8.533 3.713 1.00 0.00 N ATOM 804 CA THR A 50 8.882 9.671 3.140 1.00 0.00 C ATOM 805 C THR A 50 8.095 10.454 2.088 1.00 0.00 C ATOM 806 O THR A 50 8.199 11.664 2.005 1.00 0.00 O ATOM 807 CB THR A 50 10.121 9.056 2.475 1.00 0.00 C ATOM 808 OG1 THR A 50 10.487 9.926 1.414 1.00 0.00 O ATOM 809 CG2 THR A 50 9.737 7.740 1.789 1.00 0.00 C ATOM 0 H THR A 50 8.284 7.635 3.258 1.00 0.00 H new ATOM 0 HA THR A 50 9.122 10.378 3.934 1.00 0.00 H new ATOM 0 HB THR A 50 10.903 8.905 3.219 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.279 9.572 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.618 7.305 1.317 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.342 7.045 2.530 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.978 7.933 1.031 1.00 0.00 H new ATOM 817 N MET A 51 7.341 9.758 1.306 1.00 0.00 N ATOM 818 CA MET A 51 6.550 10.436 0.258 1.00 0.00 C ATOM 819 C MET A 51 5.647 11.513 0.831 1.00 0.00 C ATOM 820 O MET A 51 5.513 11.640 2.034 1.00 0.00 O ATOM 821 CB MET A 51 5.694 9.385 -0.457 1.00 0.00 C ATOM 822 CG MET A 51 6.610 8.306 -1.050 1.00 0.00 C ATOM 823 SD MET A 51 5.907 7.216 -2.314 1.00 0.00 S ATOM 824 CE MET A 51 4.391 6.787 -1.430 1.00 0.00 C ATOM 0 H MET A 51 7.236 8.744 1.345 1.00 0.00 H new ATOM 0 HA MET A 51 7.239 10.921 -0.433 1.00 0.00 H new ATOM 0 HB2 MET A 51 4.989 8.936 0.242 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.106 9.853 -1.246 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.480 8.802 -1.480 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.970 7.683 -0.231 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.937 5.910 -1.891 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.627 6.569 -0.388 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.694 7.623 -1.477 1.00 0.00 H new ATOM 834 N SER A 52 5.030 12.268 -0.063 1.00 0.00 N ATOM 835 CA SER A 52 4.115 13.360 0.369 1.00 0.00 C ATOM 836 C SER A 52 2.690 12.856 0.404 1.00 0.00 C ATOM 837 O SER A 52 2.370 11.876 -0.238 1.00 0.00 O ATOM 838 CB SER A 52 4.210 14.494 -0.665 1.00 0.00 C ATOM 839 OG SER A 52 3.221 15.424 -0.252 1.00 0.00 O ATOM 0 H SER A 52 5.129 12.165 -1.073 1.00 0.00 H new ATOM 0 HA SER A 52 4.396 13.708 1.363 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.202 14.945 -0.672 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.018 14.130 -1.674 1.00 0.00 H new ATOM 0 HG SER A 52 3.215 16.189 -0.864 1.00 0.00 H new ATOM 845 N ALA A 53 1.855 13.517 1.152 1.00 0.00 N ATOM 846 CA ALA A 53 0.459 13.065 1.219 1.00 0.00 C ATOM 847 C ALA A 53 -0.146 13.018 -0.174 1.00 0.00 C ATOM 848 O ALA A 53 -1.129 12.340 -0.407 1.00 0.00 O ATOM 849 CB ALA A 53 -0.338 14.042 2.074 1.00 0.00 C ATOM 0 H ALA A 53 2.083 14.340 1.710 1.00 0.00 H new ATOM 0 HA ALA A 53 0.427 12.067 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.376 13.714 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.086 14.076 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.295 15.035 1.628 1.00 0.00 H new ATOM 855 N LYS A 54 0.454 13.745 -1.078 1.00 0.00 N ATOM 856 CA LYS A 54 -0.070 13.752 -2.460 1.00 0.00 C ATOM 857 C LYS A 54 0.064 12.363 -3.067 1.00 0.00 C ATOM 858 O LYS A 54 -0.909 11.778 -3.513 1.00 0.00 O ATOM 859 CB LYS A 54 0.754 14.761 -3.296 1.00 0.00 C ATOM 860 CG LYS A 54 0.216 16.175 -3.047 1.00 0.00 C ATOM 861 CD LYS A 54 1.153 17.201 -3.704 1.00 0.00 C ATOM 862 CE LYS A 54 1.236 16.937 -5.220 1.00 0.00 C ATOM 863 NZ LYS A 54 2.288 15.924 -5.512 1.00 0.00 N ATOM 0 H LYS A 54 1.276 14.327 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.122 14.039 -2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.807 14.706 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.688 14.514 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.790 16.271 -3.456 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.144 16.365 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.787 18.211 -3.521 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.146 17.137 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.272 16.586 -5.588 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.460 17.865 -5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.972 16.319 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.779 15.670 -4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.848 15.075 -5.921 1.00 0.00 H new ATOM 877 N GLU A 55 1.268 11.843 -3.065 1.00 0.00 N ATOM 878 CA GLU A 55 1.453 10.497 -3.640 1.00 0.00 C ATOM 879 C GLU A 55 0.727 9.478 -2.791 1.00 0.00 C ATOM 880 O GLU A 55 0.079 8.581 -3.302 1.00 0.00 O ATOM 881 CB GLU A 55 2.947 10.163 -3.641 1.00 0.00 C ATOM 882 CG GLU A 55 3.718 11.277 -4.350 1.00 0.00 C ATOM 883 CD GLU A 55 3.199 11.419 -5.783 1.00 0.00 C ATOM 884 OE1 GLU A 55 3.677 10.660 -6.608 1.00 0.00 O ATOM 885 OE2 GLU A 55 2.354 12.278 -5.969 1.00 0.00 O ATOM 0 H GLU A 55 2.107 12.290 -2.696 1.00 0.00 H new ATOM 0 HA GLU A 55 1.057 10.475 -4.655 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.306 10.052 -2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.117 9.211 -4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.597 12.218 -3.812 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.784 11.049 -4.358 1.00 0.00 H new ATOM 892 N LYS A 56 0.827 9.639 -1.497 1.00 0.00 N ATOM 893 CA LYS A 56 0.145 8.685 -0.613 1.00 0.00 C ATOM 894 C LYS A 56 -1.344 8.930 -0.703 1.00 0.00 C ATOM 895 O LYS A 56 -2.138 8.212 -0.132 1.00 0.00 O ATOM 896 CB LYS A 56 0.623 8.909 0.832 1.00 0.00 C ATOM 897 CG LYS A 56 2.175 8.837 0.876 1.00 0.00 C ATOM 898 CD LYS A 56 2.719 9.450 2.209 1.00 0.00 C ATOM 899 CE LYS A 56 2.919 8.349 3.260 1.00 0.00 C ATOM 900 NZ LYS A 56 1.606 7.788 3.690 1.00 0.00 N ATOM 0 H LYS A 56 1.347 10.383 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 56 0.370 7.661 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.282 9.879 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.194 8.154 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.499 7.800 0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.593 9.375 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.664 9.961 2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.021 10.198 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.542 7.555 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.447 8.754 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.614 7.635 4.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.847 8.455 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.441 6.882 3.207 1.00 0.00 H new ATOM 914 N GLY A 57 -1.689 9.967 -1.433 1.00 0.00 N ATOM 915 CA GLY A 57 -3.123 10.316 -1.606 1.00 0.00 C ATOM 916 C GLY A 57 -3.758 9.377 -2.631 1.00 0.00 C ATOM 917 O GLY A 57 -4.890 8.960 -2.488 1.00 0.00 O ATOM 0 H GLY A 57 -1.033 10.583 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.645 10.236 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.219 11.350 -1.937 1.00 0.00 H new ATOM 921 N LYS A 58 -3.011 9.077 -3.659 1.00 0.00 N ATOM 922 CA LYS A 58 -3.530 8.176 -4.706 1.00 0.00 C ATOM 923 C LYS A 58 -3.557 6.741 -4.162 1.00 0.00 C ATOM 924 O LYS A 58 -4.366 5.921 -4.561 1.00 0.00 O ATOM 925 CB LYS A 58 -2.564 8.331 -5.934 1.00 0.00 C ATOM 926 CG LYS A 58 -2.381 7.004 -6.724 1.00 0.00 C ATOM 927 CD LYS A 58 -1.205 6.187 -6.124 1.00 0.00 C ATOM 928 CE LYS A 58 0.132 6.683 -6.713 1.00 0.00 C ATOM 929 NZ LYS A 58 0.421 5.997 -8.005 1.00 0.00 N ATOM 0 H LYS A 58 -2.063 9.422 -3.812 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.549 8.418 -5.008 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.954 9.097 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.592 8.678 -5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.299 6.418 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.186 7.220 -7.774 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.195 6.290 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.338 5.127 -6.342 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.090 7.761 -6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.940 6.494 -6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.324 6.343 -8.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.482 4.971 -7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.341 6.198 -8.683 1.00 0.00 H new ATOM 943 N PHE A 59 -2.703 6.496 -3.214 1.00 0.00 N ATOM 944 CA PHE A 59 -2.637 5.139 -2.609 1.00 0.00 C ATOM 945 C PHE A 59 -3.742 5.025 -1.598 1.00 0.00 C ATOM 946 O PHE A 59 -4.206 3.948 -1.276 1.00 0.00 O ATOM 947 CB PHE A 59 -1.276 4.972 -1.893 1.00 0.00 C ATOM 948 CG PHE A 59 -0.207 4.548 -2.908 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.301 3.334 -3.551 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.879 5.367 -3.179 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.664 2.942 -4.450 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.843 4.974 -4.077 1.00 0.00 C ATOM 953 CZ PHE A 59 1.736 3.762 -4.712 1.00 0.00 C ATOM 0 H PHE A 59 -2.047 7.176 -2.830 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.742 4.372 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.988 5.909 -1.416 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.359 4.225 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.139 2.684 -3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.968 6.321 -2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.579 1.989 -4.951 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.684 5.619 -4.283 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.493 3.453 -5.417 1.00 0.00 H new ATOM 963 N GLU A 60 -4.147 6.161 -1.115 1.00 0.00 N ATOM 964 CA GLU A 60 -5.220 6.192 -0.123 1.00 0.00 C ATOM 965 C GLU A 60 -6.513 5.923 -0.838 1.00 0.00 C ATOM 966 O GLU A 60 -7.467 5.451 -0.263 1.00 0.00 O ATOM 967 CB GLU A 60 -5.240 7.618 0.509 1.00 0.00 C ATOM 968 CG GLU A 60 -4.647 7.579 1.929 1.00 0.00 C ATOM 969 CD GLU A 60 -5.611 6.850 2.877 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.602 6.345 2.371 1.00 0.00 O ATOM 971 OE2 GLU A 60 -5.297 6.834 4.055 1.00 0.00 O ATOM 0 H GLU A 60 -3.769 7.072 -1.375 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.074 5.447 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.669 8.307 -0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.263 7.994 0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.682 7.072 1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.469 8.593 2.286 1.00 0.00 H new ATOM 978 N ASP A 61 -6.509 6.227 -2.099 1.00 0.00 N ATOM 979 CA ASP A 61 -7.725 6.002 -2.898 1.00 0.00 C ATOM 980 C ASP A 61 -7.886 4.521 -3.159 1.00 0.00 C ATOM 981 O ASP A 61 -8.985 4.009 -3.199 1.00 0.00 O ATOM 982 CB ASP A 61 -7.562 6.741 -4.229 1.00 0.00 C ATOM 983 CG ASP A 61 -8.910 6.793 -4.953 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.414 5.719 -5.239 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.360 7.904 -5.182 1.00 0.00 O ATOM 0 H ASP A 61 -5.716 6.620 -2.606 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.604 6.368 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.192 7.751 -4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.823 6.235 -4.850 1.00 0.00 H new ATOM 990 N MET A 62 -6.782 3.852 -3.345 1.00 0.00 N ATOM 991 CA MET A 62 -6.860 2.410 -3.598 1.00 0.00 C ATOM 992 C MET A 62 -7.271 1.708 -2.329 1.00 0.00 C ATOM 993 O MET A 62 -8.191 0.918 -2.327 1.00 0.00 O ATOM 994 CB MET A 62 -5.474 1.901 -4.036 1.00 0.00 C ATOM 995 CG MET A 62 -5.144 2.407 -5.464 1.00 0.00 C ATOM 996 SD MET A 62 -3.981 1.422 -6.441 1.00 0.00 S ATOM 997 CE MET A 62 -2.546 1.629 -5.363 1.00 0.00 C ATOM 0 H MET A 62 -5.842 4.248 -3.331 1.00 0.00 H new ATOM 0 HA MET A 62 -7.590 2.209 -4.382 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.714 2.246 -3.335 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.455 0.811 -4.015 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.078 2.479 -6.021 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.744 3.418 -5.381 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.817 2.278 -5.848 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.860 2.078 -4.421 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.094 0.657 -5.168 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.580 2.003 -1.265 1.00 0.00 N ATOM 1008 CA ALA A 63 -6.931 1.355 0.011 1.00 0.00 C ATOM 1009 C ALA A 63 -8.377 1.677 0.345 1.00 0.00 C ATOM 1010 O ALA A 63 -9.070 0.889 0.956 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.006 1.905 1.118 1.00 0.00 C ATOM 0 H ALA A 63 -5.798 2.657 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.808 0.275 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.256 1.433 2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -4.968 1.687 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.140 2.983 1.202 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.809 2.842 -0.073 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.197 3.232 0.206 1.00 0.00 C ATOM 1019 C LYS A 64 -11.128 2.414 -0.668 1.00 0.00 C ATOM 1020 O LYS A 64 -12.259 2.145 -0.311 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.364 4.731 -0.115 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.848 5.110 -0.029 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.972 6.630 0.114 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.446 6.997 0.247 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.132 6.863 -1.065 1.00 0.00 N ATOM 0 H LYS A 64 -8.255 3.525 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.437 3.052 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.783 5.331 0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.980 4.945 -1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.374 4.773 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.314 4.613 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.418 6.972 0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.537 7.127 -0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.924 6.350 0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.542 8.020 0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.079 7.289 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.578 7.350 -1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.220 5.856 -1.309 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.627 2.016 -1.810 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.455 1.217 -2.715 1.00 0.00 C ATOM 1041 C ALA A 65 -11.598 -0.169 -2.151 1.00 0.00 C ATOM 1042 O ALA A 65 -12.660 -0.748 -2.173 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.768 1.151 -4.092 1.00 0.00 C ATOM 0 H ALA A 65 -9.683 2.217 -2.139 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.441 1.668 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.377 0.558 -4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.654 2.159 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.786 0.689 -3.987 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.518 -0.673 -1.639 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.554 -2.021 -1.059 1.00 0.00 C ATOM 1051 C ASP A 66 -11.507 -2.019 0.120 1.00 0.00 C ATOM 1052 O ASP A 66 -12.218 -2.976 0.353 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.134 -2.383 -0.572 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.034 -3.893 -0.340 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.086 -4.500 -0.236 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -7.905 -4.355 -0.275 1.00 0.00 O ATOM 0 H ASP A 66 -9.613 -0.203 -1.600 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.889 -2.748 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.396 -2.070 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.909 -1.848 0.351 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.486 -0.926 0.855 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.375 -0.807 2.025 1.00 0.00 C ATOM 1063 C LYS A 67 -13.802 -1.139 1.626 1.00 0.00 C ATOM 1064 O LYS A 67 -14.509 -1.810 2.343 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.314 0.651 2.535 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.793 0.704 3.986 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.743 2.153 4.473 1.00 0.00 C ATOM 1068 CE LYS A 67 -12.962 2.180 5.985 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.131 3.579 6.463 1.00 0.00 N ATOM 0 H LYS A 67 -10.886 -0.120 0.682 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.056 -1.498 2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.295 1.030 2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.937 1.292 1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.809 0.316 4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.163 0.074 4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.781 2.600 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.509 2.745 3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -13.844 1.593 6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.114 1.717 6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -13.279 3.579 7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.278 4.129 6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -13.955 4.009 5.995 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.200 -0.661 0.474 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.573 -0.944 0.021 1.00 0.00 C ATOM 1085 C ALA A 68 -15.711 -2.399 -0.394 1.00 0.00 C ATOM 1086 O ALA A 68 -16.735 -3.015 -0.178 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.889 -0.047 -1.184 1.00 0.00 C ATOM 0 H ALA A 68 -13.633 -0.095 -0.158 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.265 -0.746 0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.903 -0.246 -1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.805 0.999 -0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.184 -0.256 -1.988 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.677 -2.923 -0.983 1.00 0.00 N ATOM 1094 CA ARG A 69 -14.730 -4.344 -1.419 1.00 0.00 C ATOM 1095 C ARG A 69 -14.745 -5.255 -0.203 1.00 0.00 C ATOM 1096 O ARG A 69 -15.181 -6.386 -0.274 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.467 -4.663 -2.253 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.475 -3.848 -3.560 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.716 -4.199 -4.403 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.813 -3.256 -4.045 1.00 0.00 N ATOM 1101 CZ ARG A 69 -16.879 -3.197 -4.797 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -16.957 -3.966 -5.846 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.830 -2.363 -4.475 1.00 0.00 N ATOM 0 H ARG A 69 -13.804 -2.435 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.631 -4.504 -2.012 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.572 -4.430 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.431 -5.728 -2.480 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.472 -2.782 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.569 -4.054 -4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.485 -4.126 -5.466 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.024 -5.227 -4.214 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.732 -2.662 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -16.192 -4.602 -6.070 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.783 -3.932 -6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.732 -1.773 -3.649 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.671 -2.302 -5.049 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.265 -4.731 0.898 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.224 -5.523 2.157 1.00 0.00 C ATOM 1119 C TYR A 70 -15.549 -5.435 2.905 1.00 0.00 C ATOM 1120 O TYR A 70 -16.136 -6.439 3.249 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.115 -4.931 3.046 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.123 -5.616 4.418 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.023 -5.229 5.391 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.225 -6.623 4.703 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.024 -5.841 6.630 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.225 -7.237 5.941 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.125 -6.848 6.913 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.126 -7.459 8.152 1.00 0.00 O ATOM 0 H TYR A 70 -13.899 -3.782 0.975 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.034 -6.570 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.144 -5.065 2.569 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.266 -3.858 3.165 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -14.732 -4.442 5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.515 -6.935 3.951 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -14.734 -5.529 7.382 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.517 -8.026 6.149 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.428 -8.147 8.178 1.00 0.00 H new