USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 509 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 33 ASN :FLIP amide:sc= -0.116 F(o=-2.7,f=1.1) USER MOD Set 1.2: A 34 CYS SG : rot 75:sc= 1.23 USER MOD Set 2.1: A 31 THR OG1 : rot 18:sc= -1.38! USER MOD Set 2.2: A 37 GLN : amide:sc= -0.911 K(o=-2.3,f=-3.8!) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0.00963 USER MOD Set 3.2: A 17 HIS : no HD1:sc= -0.0403 X(o=-0.031,f=0.00063) USER MOD Single : A 22 ASN : amide:sc= -1.15 X(o=-1.1,f=-1.4) USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0552 (180deg=-0.385) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0743 (180deg=-0.421) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= 0.538 (180deg=0.492) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.632 X(o=-0.63,f=-0.33) USER MOD Single : A 46 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.1) USER MOD Single : A 48 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.6) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -116:sc= 0.647 (180deg=0.173) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.0587 F(o=-1.8!,f=-0.059) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 152:sc= 1.12 (180deg=0.851) USER MOD Single : A 67 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.2!) USER MOD Single : A 68 LYS NZ :NH3+ 175:sc= 1.09 (180deg=0.904) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.989 -5.980 1.257 1.00 65.52 N ATOM 166 CA CYS A 11 -6.372 -4.808 0.495 1.00 3.32 C ATOM 167 C CYS A 11 -7.580 -4.994 -0.402 1.00 23.22 C ATOM 168 O CYS A 11 -8.586 -4.288 -0.243 1.00 23.10 O ATOM 169 CB CYS A 11 -5.185 -4.257 -0.278 1.00 72.40 C ATOM 170 SG CYS A 11 -3.902 -3.599 0.810 1.00 72.43 S ATOM 0 HA CYS A 11 -6.692 -4.075 1.235 1.00 3.32 H new ATOM 0 HB2 CYS A 11 -4.761 -5.046 -0.899 1.00 72.40 H new ATOM 0 HB3 CYS A 11 -5.526 -3.470 -0.951 1.00 72.40 H new ATOM 175 N ARG A 12 -7.477 -5.921 -1.347 1.00 43.51 N ATOM 176 CA ARG A 12 -8.479 -6.179 -2.398 1.00 72.43 C ATOM 177 C ARG A 12 -8.452 -5.061 -3.455 1.00 52.34 C ATOM 178 O ARG A 12 -8.422 -5.321 -4.652 1.00 63.23 O ATOM 179 CB ARG A 12 -9.902 -6.391 -1.838 1.00 23.41 C ATOM 180 CG ARG A 12 -10.950 -6.616 -2.913 1.00 0.31 C ATOM 181 CD ARG A 12 -12.335 -6.743 -2.320 1.00 34.33 C ATOM 182 NE ARG A 12 -13.355 -6.867 -3.367 1.00 31.45 N ATOM 183 CZ ARG A 12 -14.660 -6.574 -3.226 1.00 35.34 C ATOM 184 NH1 ARG A 12 -15.149 -6.171 -2.050 1.00 71.12 N ATOM 185 NH2 ARG A 12 -15.464 -6.686 -4.268 1.00 14.41 N ATOM 0 H ARG A 12 -6.669 -6.540 -1.413 1.00 43.51 H new ATOM 0 HA ARG A 12 -8.203 -7.119 -2.876 1.00 72.43 H new ATOM 0 HB2 ARG A 12 -9.895 -7.248 -1.164 1.00 23.41 H new ATOM 0 HB3 ARG A 12 -10.183 -5.521 -1.244 1.00 23.41 H new ATOM 0 HG2 ARG A 12 -10.931 -5.787 -3.620 1.00 0.31 H new ATOM 0 HG3 ARG A 12 -10.709 -7.519 -3.474 1.00 0.31 H new ATOM 0 HD2 ARG A 12 -12.374 -7.614 -1.666 1.00 34.33 H new ATOM 0 HD3 ARG A 12 -12.549 -5.871 -1.702 1.00 34.33 H new ATOM 0 HE ARG A 12 -13.048 -7.204 -4.280 1.00 31.45 H new ATOM 0 HH11 ARG A 12 -14.530 -6.082 -1.244 1.00 71.12 H new ATOM 0 HH12 ARG A 12 -16.141 -5.952 -1.958 1.00 71.12 H new ATOM 0 HH21 ARG A 12 -15.093 -6.992 -5.168 1.00 14.41 H new ATOM 0 HH22 ARG A 12 -16.456 -6.467 -4.173 1.00 14.41 H new ATOM 199 N PHE A 13 -8.439 -3.838 -2.996 1.00 50.51 N ATOM 200 CA PHE A 13 -8.382 -2.682 -3.866 1.00 71.54 C ATOM 201 C PHE A 13 -7.098 -1.917 -3.621 1.00 54.40 C ATOM 202 O PHE A 13 -6.663 -1.772 -2.472 1.00 24.22 O ATOM 203 CB PHE A 13 -9.572 -1.744 -3.643 1.00 31.31 C ATOM 204 CG PHE A 13 -10.919 -2.364 -3.885 1.00 73.54 C ATOM 205 CD1 PHE A 13 -11.375 -2.565 -5.172 1.00 14.10 C ATOM 206 CD2 PHE A 13 -11.728 -2.740 -2.828 1.00 74.42 C ATOM 207 CE1 PHE A 13 -12.611 -3.129 -5.406 1.00 40.41 C ATOM 208 CE2 PHE A 13 -12.967 -3.304 -3.053 1.00 64.33 C ATOM 209 CZ PHE A 13 -13.409 -3.498 -4.348 1.00 31.53 C ATOM 0 H PHE A 13 -8.468 -3.609 -2.002 1.00 50.51 H new ATOM 0 HA PHE A 13 -8.418 -3.043 -4.894 1.00 71.54 H new ATOM 0 HB2 PHE A 13 -9.537 -1.374 -2.618 1.00 31.31 H new ATOM 0 HB3 PHE A 13 -9.463 -0.880 -4.298 1.00 31.31 H new ATOM 0 HD1 PHE A 13 -10.755 -2.276 -6.008 1.00 14.10 H new ATOM 0 HD2 PHE A 13 -11.386 -2.590 -1.815 1.00 74.42 H new ATOM 0 HE1 PHE A 13 -12.953 -3.281 -6.419 1.00 40.41 H new ATOM 0 HE2 PHE A 13 -13.590 -3.593 -2.219 1.00 64.33 H new ATOM 0 HZ PHE A 13 -14.378 -3.938 -4.529 1.00 31.53 H new ATOM 219 N PHE A 14 -6.506 -1.449 -4.681 1.00 34.12 N ATOM 220 CA PHE A 14 -5.289 -0.679 -4.632 1.00 2.43 C ATOM 221 C PHE A 14 -5.492 0.657 -5.301 1.00 2.20 C ATOM 222 O PHE A 14 -6.262 0.767 -6.264 1.00 70.33 O ATOM 223 CB PHE A 14 -4.180 -1.401 -5.376 1.00 72.30 C ATOM 224 CG PHE A 14 -3.774 -2.688 -4.775 1.00 2.53 C ATOM 225 CD1 PHE A 14 -2.970 -2.689 -3.677 1.00 40.41 C ATOM 226 CD2 PHE A 14 -4.175 -3.897 -5.314 1.00 31.41 C ATOM 227 CE1 PHE A 14 -2.557 -3.846 -3.107 1.00 73.42 C ATOM 228 CE2 PHE A 14 -3.770 -5.083 -4.744 1.00 3.41 C ATOM 229 CZ PHE A 14 -2.954 -5.058 -3.633 1.00 3.34 C ATOM 0 H PHE A 14 -6.861 -1.593 -5.626 1.00 34.12 H new ATOM 0 HA PHE A 14 -5.020 -0.545 -3.584 1.00 2.43 H new ATOM 0 HB2 PHE A 14 -4.504 -1.580 -6.401 1.00 72.30 H new ATOM 0 HB3 PHE A 14 -3.309 -0.748 -5.427 1.00 72.30 H new ATOM 0 HD1 PHE A 14 -2.655 -1.748 -3.251 1.00 40.41 H new ATOM 0 HD2 PHE A 14 -4.810 -3.911 -6.188 1.00 31.41 H new ATOM 0 HE1 PHE A 14 -1.915 -3.820 -2.239 1.00 73.42 H new ATOM 0 HE2 PHE A 14 -4.089 -6.026 -5.164 1.00 3.41 H new ATOM 0 HZ PHE A 14 -2.628 -5.981 -3.177 1.00 3.34 H new ATOM 239 N GLU A 15 -4.838 1.664 -4.806 1.00 74.04 N ATOM 240 CA GLU A 15 -4.859 2.948 -5.420 1.00 3.22 C ATOM 241 C GLU A 15 -3.484 3.255 -5.970 1.00 63.11 C ATOM 242 O GLU A 15 -2.494 3.241 -5.247 1.00 71.15 O ATOM 243 CB GLU A 15 -5.328 4.036 -4.444 1.00 71.23 C ATOM 244 CG GLU A 15 -5.413 5.419 -5.086 1.00 41.15 C ATOM 245 CD GLU A 15 -6.131 6.440 -4.240 1.00 71.23 C ATOM 246 OE1 GLU A 15 -5.496 7.121 -3.418 1.00 55.51 O ATOM 247 OE2 GLU A 15 -7.359 6.583 -4.417 1.00 61.31 O ATOM 0 H GLU A 15 -4.272 1.613 -3.959 1.00 74.04 H new ATOM 0 HA GLU A 15 -5.579 2.937 -6.239 1.00 3.22 H new ATOM 0 HB2 GLU A 15 -6.307 3.764 -4.049 1.00 71.23 H new ATOM 0 HB3 GLU A 15 -4.643 4.076 -3.597 1.00 71.23 H new ATOM 0 HG2 GLU A 15 -4.404 5.776 -5.292 1.00 41.15 H new ATOM 0 HG3 GLU A 15 -5.923 5.333 -6.046 1.00 41.15 H new ATOM 254 N SER A 16 -3.422 3.494 -7.244 1.00 23.54 N ATOM 255 CA SER A 16 -2.184 3.814 -7.899 1.00 64.52 C ATOM 256 C SER A 16 -2.012 5.328 -8.023 1.00 24.01 C ATOM 257 O SER A 16 -1.023 5.816 -8.542 1.00 63.15 O ATOM 258 CB SER A 16 -2.174 3.150 -9.265 1.00 25.42 C ATOM 259 OG SER A 16 -3.349 3.492 -9.993 1.00 51.42 O ATOM 0 H SER A 16 -4.231 3.473 -7.865 1.00 23.54 H new ATOM 0 HA SER A 16 -1.347 3.442 -7.308 1.00 64.52 H new ATOM 0 HB2 SER A 16 -1.290 3.462 -9.821 1.00 25.42 H new ATOM 0 HB3 SER A 16 -2.112 2.068 -9.150 1.00 25.42 H new ATOM 0 HG SER A 16 -3.327 3.058 -10.872 1.00 51.42 H new ATOM 265 N HIS A 17 -2.981 6.060 -7.505 1.00 74.41 N ATOM 266 CA HIS A 17 -2.988 7.521 -7.594 1.00 4.32 C ATOM 267 C HIS A 17 -2.338 8.149 -6.380 1.00 33.44 C ATOM 268 O HIS A 17 -2.321 9.372 -6.236 1.00 71.44 O ATOM 269 CB HIS A 17 -4.422 8.065 -7.765 1.00 72.24 C ATOM 270 CG HIS A 17 -5.069 7.719 -9.070 1.00 24.44 C ATOM 271 ND1 HIS A 17 -5.597 8.659 -9.927 1.00 14.23 N ATOM 272 CD2 HIS A 17 -5.293 6.531 -9.647 1.00 41.14 C ATOM 273 CE1 HIS A 17 -6.114 8.054 -10.972 1.00 51.44 C ATOM 274 NE2 HIS A 17 -5.943 6.759 -10.827 1.00 74.54 N ATOM 0 H HIS A 17 -3.784 5.668 -7.012 1.00 74.41 H new ATOM 0 HA HIS A 17 -2.408 7.792 -8.476 1.00 4.32 H new ATOM 0 HB2 HIS A 17 -5.041 7.681 -6.954 1.00 72.24 H new ATOM 0 HB3 HIS A 17 -4.400 9.150 -7.662 1.00 72.24 H new ATOM 0 HD2 HIS A 17 -5.011 5.567 -9.251 1.00 41.14 H new ATOM 0 HE1 HIS A 17 -6.597 8.538 -11.808 1.00 51.44 H new ATOM 0 HE2 HIS A 17 -6.246 6.042 -11.487 1.00 74.54 H new ATOM 283 N VAL A 18 -1.785 7.321 -5.530 1.00 10.01 N ATOM 284 CA VAL A 18 -1.148 7.775 -4.330 1.00 61.20 C ATOM 285 C VAL A 18 0.211 8.411 -4.649 1.00 34.35 C ATOM 286 O VAL A 18 0.999 7.865 -5.434 1.00 13.24 O ATOM 287 CB VAL A 18 -0.945 6.606 -3.339 1.00 32.32 C ATOM 288 CG1 VAL A 18 -0.358 7.100 -2.046 1.00 24.22 C ATOM 289 CG2 VAL A 18 -2.249 5.874 -3.081 1.00 22.53 C ATOM 0 H VAL A 18 -1.766 6.309 -5.656 1.00 10.01 H new ATOM 0 HA VAL A 18 -1.797 8.521 -3.871 1.00 61.20 H new ATOM 0 HB VAL A 18 -0.245 5.904 -3.792 1.00 32.32 H new ATOM 0 HG11 VAL A 18 -0.224 6.261 -1.363 1.00 24.22 H new ATOM 0 HG12 VAL A 18 0.607 7.568 -2.240 1.00 24.22 H new ATOM 0 HG13 VAL A 18 -1.031 7.830 -1.596 1.00 24.22 H new ATOM 0 HG21 VAL A 18 -2.075 5.057 -2.381 1.00 22.53 H new ATOM 0 HG22 VAL A 18 -2.977 6.566 -2.658 1.00 22.53 H new ATOM 0 HG23 VAL A 18 -2.632 5.472 -4.019 1.00 22.53 H new ATOM 299 N ALA A 19 0.455 9.565 -4.071 1.00 42.22 N ATOM 300 CA ALA A 19 1.713 10.255 -4.212 1.00 42.51 C ATOM 301 C ALA A 19 2.472 10.119 -2.916 1.00 10.30 C ATOM 302 O ALA A 19 1.887 10.289 -1.848 1.00 22.55 O ATOM 303 CB ALA A 19 1.476 11.723 -4.509 1.00 11.31 C ATOM 0 H ALA A 19 -0.222 10.054 -3.485 1.00 42.22 H new ATOM 0 HA ALA A 19 2.282 9.823 -5.036 1.00 42.51 H new ATOM 0 HB1 ALA A 19 2.434 12.232 -4.613 1.00 11.31 H new ATOM 0 HB2 ALA A 19 0.911 11.820 -5.436 1.00 11.31 H new ATOM 0 HB3 ALA A 19 0.913 12.173 -3.692 1.00 11.31 H new ATOM 309 N ARG A 20 3.760 9.841 -3.001 1.00 44.23 N ATOM 310 CA ARG A 20 4.618 9.645 -1.817 1.00 11.50 C ATOM 311 C ARG A 20 4.639 10.884 -0.938 1.00 31.11 C ATOM 312 O ARG A 20 4.790 10.797 0.282 1.00 1.42 O ATOM 313 CB ARG A 20 6.027 9.265 -2.257 1.00 44.42 C ATOM 314 CG ARG A 20 7.016 8.996 -1.133 1.00 44.24 C ATOM 315 CD ARG A 20 8.318 8.462 -1.689 1.00 12.54 C ATOM 316 NE ARG A 20 8.906 9.343 -2.690 1.00 11.04 N ATOM 317 CZ ARG A 20 9.689 8.938 -3.702 1.00 31.51 C ATOM 318 NH1 ARG A 20 9.920 7.638 -3.901 1.00 65.14 N ATOM 319 NH2 ARG A 20 10.216 9.833 -4.527 1.00 30.11 N ATOM 0 H ARG A 20 4.254 9.742 -3.888 1.00 44.23 H new ATOM 0 HA ARG A 20 4.203 8.832 -1.221 1.00 11.50 H new ATOM 0 HB2 ARG A 20 5.965 8.375 -2.883 1.00 44.42 H new ATOM 0 HB3 ARG A 20 6.422 10.067 -2.881 1.00 44.42 H new ATOM 0 HG2 ARG A 20 7.201 9.914 -0.576 1.00 44.24 H new ATOM 0 HG3 ARG A 20 6.592 8.278 -0.431 1.00 44.24 H new ATOM 0 HD2 ARG A 20 9.027 8.322 -0.873 1.00 12.54 H new ATOM 0 HD3 ARG A 20 8.144 7.481 -2.131 1.00 12.54 H new ATOM 0 HE ARG A 20 8.708 10.341 -2.616 1.00 11.04 H new ATOM 0 HH11 ARG A 20 9.500 6.945 -3.282 1.00 65.14 H new ATOM 0 HH12 ARG A 20 10.516 7.338 -4.672 1.00 65.14 H new ATOM 0 HH21 ARG A 20 10.026 10.826 -4.391 1.00 30.11 H new ATOM 0 HH22 ARG A 20 10.812 9.528 -5.297 1.00 30.11 H new ATOM 333 N ALA A 21 4.455 12.022 -1.562 1.00 4.54 N ATOM 334 CA ALA A 21 4.414 13.288 -0.872 1.00 13.35 C ATOM 335 C ALA A 21 3.189 13.377 0.037 1.00 44.22 C ATOM 336 O ALA A 21 3.216 14.048 1.062 1.00 62.22 O ATOM 337 CB ALA A 21 4.403 14.423 -1.879 1.00 44.13 C ATOM 0 H ALA A 21 4.328 12.096 -2.571 1.00 4.54 H new ATOM 0 HA ALA A 21 5.304 13.369 -0.248 1.00 13.35 H new ATOM 0 HB1 ALA A 21 4.372 15.377 -1.352 1.00 44.13 H new ATOM 0 HB2 ALA A 21 5.304 14.376 -2.491 1.00 44.13 H new ATOM 0 HB3 ALA A 21 3.525 14.333 -2.519 1.00 44.13 H new ATOM 343 N ASN A 22 2.132 12.662 -0.325 1.00 74.31 N ATOM 344 CA ASN A 22 0.880 12.723 0.424 1.00 21.35 C ATOM 345 C ASN A 22 0.862 11.596 1.454 1.00 33.34 C ATOM 346 O ASN A 22 0.007 11.554 2.349 1.00 13.11 O ATOM 347 CB ASN A 22 -0.315 12.540 -0.532 1.00 51.42 C ATOM 348 CG ASN A 22 -1.631 13.138 -0.025 1.00 23.34 C ATOM 349 OD1 ASN A 22 -2.464 13.560 -0.822 1.00 3.33 O ATOM 350 ND2 ASN A 22 -1.830 13.184 1.260 1.00 35.11 N ATOM 0 H ASN A 22 2.114 12.035 -1.129 1.00 74.31 H new ATOM 0 HA ASN A 22 0.804 13.692 0.918 1.00 21.35 H new ATOM 0 HB2 ASN A 22 -0.070 12.995 -1.492 1.00 51.42 H new ATOM 0 HB3 ASN A 22 -0.460 11.475 -0.712 1.00 51.42 H new ATOM 0 HD21 ASN A 22 -2.696 13.578 1.628 1.00 35.11 H new ATOM 0 HD22 ASN A 22 -1.120 12.826 1.899 1.00 35.11 H new ATOM 357 N VAL A 23 1.795 10.689 1.319 1.00 20.51 N ATOM 358 CA VAL A 23 1.882 9.537 2.195 1.00 64.03 C ATOM 359 C VAL A 23 2.603 9.895 3.478 1.00 32.21 C ATOM 360 O VAL A 23 3.755 10.311 3.448 1.00 45.54 O ATOM 361 CB VAL A 23 2.630 8.361 1.515 1.00 50.15 C ATOM 362 CG1 VAL A 23 2.703 7.159 2.432 1.00 63.12 C ATOM 363 CG2 VAL A 23 1.958 7.982 0.225 1.00 44.14 C ATOM 0 H VAL A 23 2.518 10.723 0.601 1.00 20.51 H new ATOM 0 HA VAL A 23 0.861 9.227 2.417 1.00 64.03 H new ATOM 0 HB VAL A 23 3.646 8.693 1.300 1.00 50.15 H new ATOM 0 HG11 VAL A 23 3.233 6.350 1.929 1.00 63.12 H new ATOM 0 HG12 VAL A 23 3.235 7.429 3.344 1.00 63.12 H new ATOM 0 HG13 VAL A 23 1.694 6.831 2.683 1.00 63.12 H new ATOM 0 HG21 VAL A 23 2.498 7.155 -0.237 1.00 44.14 H new ATOM 0 HG22 VAL A 23 0.931 7.678 0.426 1.00 44.14 H new ATOM 0 HG23 VAL A 23 1.958 8.838 -0.450 1.00 44.14 H new ATOM 373 N LYS A 24 1.920 9.752 4.597 1.00 43.32 N ATOM 374 CA LYS A 24 2.513 9.989 5.880 1.00 73.33 C ATOM 375 C LYS A 24 3.514 8.899 6.185 1.00 55.13 C ATOM 376 O LYS A 24 4.676 9.155 6.503 1.00 63.25 O ATOM 377 CB LYS A 24 1.425 9.960 6.908 1.00 13.21 C ATOM 378 CG LYS A 24 1.894 10.176 8.282 1.00 10.22 C ATOM 379 CD LYS A 24 0.729 10.160 9.179 1.00 10.41 C ATOM 380 CE LYS A 24 -0.014 11.483 9.214 1.00 71.41 C ATOM 381 NZ LYS A 24 0.807 12.556 9.815 1.00 63.01 N ATOM 0 H LYS A 24 0.941 9.468 4.633 1.00 43.32 H new ATOM 0 HA LYS A 24 3.022 10.953 5.887 1.00 73.33 H new ATOM 0 HB2 LYS A 24 0.687 10.724 6.663 1.00 13.21 H new ATOM 0 HB3 LYS A 24 0.916 8.997 6.856 1.00 13.21 H new ATOM 0 HG2 LYS A 24 2.603 9.399 8.567 1.00 10.22 H new ATOM 0 HG3 LYS A 24 2.418 11.129 8.358 1.00 10.22 H new ATOM 0 HD2 LYS A 24 0.044 9.374 8.861 1.00 10.41 H new ATOM 0 HD3 LYS A 24 1.058 9.908 10.187 1.00 10.41 H new ATOM 0 HE2 LYS A 24 -0.299 11.767 8.201 1.00 71.41 H new ATOM 0 HE3 LYS A 24 -0.936 11.368 9.784 1.00 71.41 H new ATOM 0 HZ1 LYS A 24 0.187 13.322 10.148 1.00 63.01 H new ATOM 0 HZ2 LYS A 24 1.346 12.173 10.618 1.00 63.01 H new ATOM 0 HZ3 LYS A 24 1.466 12.929 9.102 1.00 63.01 H new ATOM 395 N ARG A 25 3.051 7.697 6.058 1.00 70.01 N ATOM 396 CA ARG A 25 3.825 6.524 6.359 1.00 23.23 C ATOM 397 C ARG A 25 3.264 5.381 5.533 1.00 72.45 C ATOM 398 O ARG A 25 2.035 5.316 5.325 1.00 72.44 O ATOM 399 CB ARG A 25 3.654 6.230 7.848 1.00 4.54 C ATOM 400 CG ARG A 25 4.450 5.074 8.405 1.00 63.24 C ATOM 401 CD ARG A 25 4.119 4.901 9.875 1.00 3.34 C ATOM 402 NE ARG A 25 4.920 3.864 10.520 1.00 74.24 N ATOM 403 CZ ARG A 25 4.640 3.332 11.718 1.00 42.35 C ATOM 404 NH1 ARG A 25 3.497 3.644 12.346 1.00 42.14 N ATOM 405 NH2 ARG A 25 5.497 2.487 12.278 1.00 22.53 N ATOM 0 H ARG A 25 2.105 7.493 5.736 1.00 70.01 H new ATOM 0 HA ARG A 25 4.882 6.658 6.130 1.00 23.23 H new ATOM 0 HB2 ARG A 25 3.922 7.128 8.405 1.00 4.54 H new ATOM 0 HB3 ARG A 25 2.598 6.039 8.038 1.00 4.54 H new ATOM 0 HG2 ARG A 25 4.218 4.160 7.858 1.00 63.24 H new ATOM 0 HG3 ARG A 25 5.517 5.258 8.280 1.00 63.24 H new ATOM 0 HD2 ARG A 25 4.276 5.848 10.391 1.00 3.34 H new ATOM 0 HD3 ARG A 25 3.062 4.653 9.978 1.00 3.34 H new ATOM 0 HE ARG A 25 5.745 3.523 10.027 1.00 74.24 H new ATOM 0 HH11 ARG A 25 2.836 4.289 11.912 1.00 42.14 H new ATOM 0 HH12 ARG A 25 3.288 3.237 13.258 1.00 42.14 H new ATOM 0 HH21 ARG A 25 6.363 2.246 11.797 1.00 22.53 H new ATOM 0 HH22 ARG A 25 5.289 2.079 13.190 1.00 22.53 H new ATOM 419 N LEU A 26 4.114 4.501 5.045 1.00 41.05 N ATOM 420 CA LEU A 26 3.638 3.377 4.268 1.00 34.14 C ATOM 421 C LEU A 26 4.376 2.123 4.631 1.00 14.02 C ATOM 422 O LEU A 26 5.486 2.176 5.166 1.00 72.03 O ATOM 423 CB LEU A 26 3.748 3.571 2.740 1.00 10.14 C ATOM 424 CG LEU A 26 5.149 3.600 2.107 1.00 12.12 C ATOM 425 CD1 LEU A 26 5.020 3.361 0.636 1.00 14.23 C ATOM 426 CD2 LEU A 26 5.837 4.932 2.312 1.00 43.42 C ATOM 0 H LEU A 26 5.125 4.541 5.171 1.00 41.05 H new ATOM 0 HA LEU A 26 2.580 3.298 4.518 1.00 34.14 H new ATOM 0 HB2 LEU A 26 3.184 2.770 2.262 1.00 10.14 H new ATOM 0 HB3 LEU A 26 3.250 4.507 2.487 1.00 10.14 H new ATOM 0 HG LEU A 26 5.747 2.826 2.588 1.00 12.12 H new ATOM 0 HD11 LEU A 26 6.008 3.379 0.176 1.00 14.23 H new ATOM 0 HD12 LEU A 26 4.558 2.389 0.464 1.00 14.23 H new ATOM 0 HD13 LEU A 26 4.400 4.140 0.194 1.00 14.23 H new ATOM 0 HD21 LEU A 26 6.823 4.907 1.849 1.00 43.42 H new ATOM 0 HD22 LEU A 26 5.242 5.723 1.856 1.00 43.42 H new ATOM 0 HD23 LEU A 26 5.942 5.127 3.379 1.00 43.42 H new ATOM 438 N LYS A 27 3.764 1.012 4.330 1.00 11.42 N ATOM 439 CA LYS A 27 4.334 -0.295 4.543 1.00 72.33 C ATOM 440 C LYS A 27 3.966 -1.207 3.430 1.00 34.13 C ATOM 441 O LYS A 27 2.868 -1.112 2.869 1.00 42.14 O ATOM 442 CB LYS A 27 3.884 -0.911 5.865 1.00 64.23 C ATOM 443 CG LYS A 27 4.490 -0.276 7.068 1.00 55.53 C ATOM 444 CD LYS A 27 3.912 -0.845 8.340 1.00 3.32 C ATOM 445 CE LYS A 27 4.584 -0.251 9.553 1.00 10.50 C ATOM 446 NZ LYS A 27 6.032 -0.569 9.594 1.00 70.10 N ATOM 0 H LYS A 27 2.831 0.986 3.919 1.00 11.42 H new ATOM 0 HA LYS A 27 5.416 -0.167 4.579 1.00 72.33 H new ATOM 0 HB2 LYS A 27 2.799 -0.839 5.937 1.00 64.23 H new ATOM 0 HB3 LYS A 27 4.133 -1.972 5.863 1.00 64.23 H new ATOM 0 HG2 LYS A 27 5.569 -0.428 7.057 1.00 55.53 H new ATOM 0 HG3 LYS A 27 4.319 0.800 7.038 1.00 55.53 H new ATOM 0 HD2 LYS A 27 2.841 -0.645 8.378 1.00 3.32 H new ATOM 0 HD3 LYS A 27 4.034 -1.928 8.346 1.00 3.32 H new ATOM 0 HE2 LYS A 27 4.450 0.831 9.549 1.00 10.50 H new ATOM 0 HE3 LYS A 27 4.104 -0.629 10.456 1.00 10.50 H new ATOM 0 HZ1 LYS A 27 6.389 -0.436 10.562 1.00 70.10 H new ATOM 0 HZ2 LYS A 27 6.179 -1.557 9.303 1.00 70.10 H new ATOM 0 HZ3 LYS A 27 6.545 0.063 8.946 1.00 70.10 H new ATOM 460 N ILE A 28 4.876 -2.060 3.101 1.00 44.14 N ATOM 461 CA ILE A 28 4.651 -3.084 2.111 1.00 15.15 C ATOM 462 C ILE A 28 4.498 -4.407 2.833 1.00 72.40 C ATOM 463 O ILE A 28 5.417 -4.859 3.546 1.00 5.13 O ATOM 464 CB ILE A 28 5.799 -3.170 1.043 1.00 21.43 C ATOM 465 CG1 ILE A 28 5.902 -1.864 0.240 1.00 14.41 C ATOM 466 CG2 ILE A 28 5.600 -4.350 0.100 1.00 45.35 C ATOM 467 CD1 ILE A 28 6.916 -1.908 -0.898 1.00 20.03 C ATOM 0 H ILE A 28 5.810 -2.075 3.510 1.00 44.14 H new ATOM 0 HA ILE A 28 3.747 -2.833 1.556 1.00 15.15 H new ATOM 0 HB ILE A 28 6.732 -3.323 1.585 1.00 21.43 H new ATOM 0 HG12 ILE A 28 4.921 -1.625 -0.171 1.00 14.41 H new ATOM 0 HG13 ILE A 28 6.169 -1.054 0.918 1.00 14.41 H new ATOM 0 HG21 ILE A 28 6.413 -4.377 -0.625 1.00 45.35 H new ATOM 0 HG22 ILE A 28 5.594 -5.277 0.673 1.00 45.35 H new ATOM 0 HG23 ILE A 28 4.650 -4.241 -0.424 1.00 45.35 H new ATOM 0 HD11 ILE A 28 6.926 -0.948 -1.414 1.00 20.03 H new ATOM 0 HD12 ILE A 28 7.907 -2.114 -0.494 1.00 20.03 H new ATOM 0 HD13 ILE A 28 6.640 -2.694 -1.601 1.00 20.03 H new ATOM 479 N LEU A 29 3.342 -4.997 2.705 1.00 23.15 N ATOM 480 CA LEU A 29 3.052 -6.242 3.345 1.00 45.13 C ATOM 481 C LEU A 29 3.317 -7.375 2.404 1.00 3.54 C ATOM 482 O LEU A 29 2.585 -7.564 1.418 1.00 13.34 O ATOM 483 CB LEU A 29 1.589 -6.295 3.793 1.00 2.32 C ATOM 484 CG LEU A 29 1.129 -5.211 4.764 1.00 23.51 C ATOM 485 CD1 LEU A 29 -0.342 -5.398 5.091 1.00 75.54 C ATOM 486 CD2 LEU A 29 1.965 -5.238 6.031 1.00 4.15 C ATOM 0 H LEU A 29 2.573 -4.622 2.150 1.00 23.15 H new ATOM 0 HA LEU A 29 3.695 -6.330 4.221 1.00 45.13 H new ATOM 0 HB2 LEU A 29 0.959 -6.245 2.905 1.00 2.32 H new ATOM 0 HB3 LEU A 29 1.410 -7.265 4.257 1.00 2.32 H new ATOM 0 HG LEU A 29 1.262 -4.238 4.291 1.00 23.51 H new ATOM 0 HD11 LEU A 29 -0.662 -4.620 5.784 1.00 75.54 H new ATOM 0 HD12 LEU A 29 -0.930 -5.332 4.175 1.00 75.54 H new ATOM 0 HD13 LEU A 29 -0.492 -6.376 5.548 1.00 75.54 H new ATOM 0 HD21 LEU A 29 1.621 -4.458 6.710 1.00 4.15 H new ATOM 0 HD22 LEU A 29 1.863 -6.210 6.514 1.00 4.15 H new ATOM 0 HD23 LEU A 29 3.012 -5.066 5.780 1.00 4.15 H new ATOM 498 N ASN A 30 4.353 -8.113 2.691 1.00 2.54 N ATOM 499 CA ASN A 30 4.682 -9.292 1.928 1.00 70.03 C ATOM 500 C ASN A 30 3.984 -10.446 2.585 1.00 43.21 C ATOM 501 O ASN A 30 4.511 -11.066 3.511 1.00 72.13 O ATOM 502 CB ASN A 30 6.208 -9.562 1.897 1.00 41.33 C ATOM 503 CG ASN A 30 7.043 -8.433 1.304 1.00 71.23 C ATOM 504 OD1 ASN A 30 7.487 -7.519 2.021 1.00 34.41 O ATOM 505 ND2 ASN A 30 7.289 -8.491 0.018 1.00 73.14 N ATOM 0 H ASN A 30 4.995 -7.917 3.459 1.00 2.54 H new ATOM 0 HA ASN A 30 4.364 -9.154 0.894 1.00 70.03 H new ATOM 0 HB2 ASN A 30 6.550 -9.753 2.914 1.00 41.33 H new ATOM 0 HB3 ASN A 30 6.391 -10.471 1.323 1.00 41.33 H new ATOM 0 HD21 ASN A 30 7.861 -7.772 -0.425 1.00 73.14 H new ATOM 0 HD22 ASN A 30 6.909 -9.255 -0.540 1.00 73.14 H new ATOM 512 N THR A 31 2.786 -10.685 2.173 1.00 32.04 N ATOM 513 CA THR A 31 1.984 -11.725 2.738 1.00 43.04 C ATOM 514 C THR A 31 2.386 -13.098 2.187 1.00 25.14 C ATOM 515 O THR A 31 2.960 -13.183 1.106 1.00 12.23 O ATOM 516 CB THR A 31 0.540 -11.419 2.421 1.00 63.41 C ATOM 517 OG1 THR A 31 0.477 -11.073 1.034 1.00 25.24 O ATOM 518 CG2 THR A 31 0.042 -10.256 3.267 1.00 44.04 C ATOM 0 H THR A 31 2.328 -10.161 1.427 1.00 32.04 H new ATOM 0 HA THR A 31 2.133 -11.764 3.817 1.00 43.04 H new ATOM 0 HB THR A 31 -0.089 -12.282 2.640 1.00 63.41 H new ATOM 0 HG1 THR A 31 1.287 -11.388 0.581 1.00 25.24 H new ATOM 0 HG21 THR A 31 -1.001 -10.050 3.025 1.00 44.04 H new ATOM 0 HG22 THR A 31 0.125 -10.512 4.323 1.00 44.04 H new ATOM 0 HG23 THR A 31 0.644 -9.371 3.060 1.00 44.04 H new ATOM 526 N PRO A 32 2.130 -14.176 2.937 1.00 71.12 N ATOM 527 CA PRO A 32 2.475 -15.538 2.512 1.00 43.12 C ATOM 528 C PRO A 32 1.518 -16.104 1.439 1.00 24.14 C ATOM 529 O PRO A 32 1.953 -16.671 0.433 1.00 44.31 O ATOM 530 CB PRO A 32 2.376 -16.341 3.810 1.00 34.43 C ATOM 531 CG PRO A 32 1.389 -15.603 4.652 1.00 31.31 C ATOM 532 CD PRO A 32 1.522 -14.153 4.291 1.00 73.43 C ATOM 0 HA PRO A 32 3.456 -15.577 2.038 1.00 43.12 H new ATOM 0 HB2 PRO A 32 2.044 -17.361 3.618 1.00 34.43 H new ATOM 0 HB3 PRO A 32 3.344 -16.409 4.306 1.00 34.43 H new ATOM 0 HG2 PRO A 32 0.376 -15.958 4.464 1.00 31.31 H new ATOM 0 HG3 PRO A 32 1.590 -15.759 5.712 1.00 31.31 H new ATOM 0 HD2 PRO A 32 0.554 -13.652 4.286 1.00 73.43 H new ATOM 0 HD3 PRO A 32 2.152 -13.620 5.003 1.00 73.43 H new ATOM 540 N ASN A 33 0.243 -15.936 1.665 1.00 12.53 N ATOM 541 CA ASN A 33 -0.809 -16.437 0.771 1.00 11.01 C ATOM 542 C ASN A 33 -1.065 -15.477 -0.397 1.00 22.14 C ATOM 543 O ASN A 33 -1.491 -15.888 -1.468 1.00 1.20 O ATOM 544 CB ASN A 33 -2.094 -16.686 1.573 1.00 62.23 C ATOM 545 CG ASN A 33 -2.525 -15.453 2.323 1.00 64.45 C ATOM 546 OD1 ASN A 33 -3.327 -14.655 1.717 1.00 51.32 O flip ATOM 547 ND2 ASN A 33 -2.111 -15.229 3.457 1.00 10.31 N flip ATOM 0 H ASN A 33 -0.117 -15.443 2.482 1.00 12.53 H new ATOM 0 HA ASN A 33 -0.472 -17.379 0.339 1.00 11.01 H new ATOM 0 HB2 ASN A 33 -2.890 -16.999 0.898 1.00 62.23 H new ATOM 0 HB3 ASN A 33 -1.933 -17.503 2.276 1.00 62.23 H new ATOM 0 HD21 ASN A 33 -1.474 -15.887 3.907 1.00 10.31 H new ATOM 0 HD22 ASN A 33 -2.404 -14.385 3.949 1.00 10.31 H new ATOM 554 N CYS A 34 -0.800 -14.213 -0.180 1.00 72.41 N ATOM 555 CA CYS A 34 -0.899 -13.209 -1.210 1.00 61.12 C ATOM 556 C CYS A 34 0.520 -12.733 -1.517 1.00 72.23 C ATOM 557 O CYS A 34 1.470 -13.469 -1.270 1.00 13.41 O ATOM 558 CB CYS A 34 -1.780 -12.055 -0.701 1.00 33.42 C ATOM 559 SG CYS A 34 -3.519 -12.520 -0.382 1.00 22.41 S ATOM 0 H CYS A 34 -0.506 -13.848 0.726 1.00 72.41 H new ATOM 0 HA CYS A 34 -1.356 -13.602 -2.118 1.00 61.12 H new ATOM 0 HB2 CYS A 34 -1.347 -11.661 0.219 1.00 33.42 H new ATOM 0 HB3 CYS A 34 -1.760 -11.248 -1.434 1.00 33.42 H new ATOM 0 HG CYS A 34 -3.590 -13.204 0.721 1.00 22.41 H new ATOM 564 N ALA A 35 0.685 -11.541 -2.020 1.00 2.41 N ATOM 565 CA ALA A 35 2.001 -11.090 -2.403 1.00 70.33 C ATOM 566 C ALA A 35 2.320 -9.723 -1.845 1.00 40.31 C ATOM 567 O ALA A 35 2.872 -9.614 -0.752 1.00 11.01 O ATOM 568 CB ALA A 35 2.196 -11.130 -3.916 1.00 62.44 C ATOM 0 H ALA A 35 -0.065 -10.867 -2.175 1.00 2.41 H new ATOM 0 HA ALA A 35 2.710 -11.790 -1.962 1.00 70.33 H new ATOM 0 HB1 ALA A 35 3.199 -10.783 -4.163 1.00 62.44 H new ATOM 0 HB2 ALA A 35 2.068 -12.152 -4.272 1.00 62.44 H new ATOM 0 HB3 ALA A 35 1.460 -10.484 -4.395 1.00 62.44 H new ATOM 574 N LEU A 36 1.922 -8.686 -2.557 1.00 42.45 N ATOM 575 CA LEU A 36 2.266 -7.337 -2.180 1.00 11.42 C ATOM 576 C LEU A 36 1.059 -6.488 -1.941 1.00 44.00 C ATOM 577 O LEU A 36 0.313 -6.177 -2.867 1.00 72.22 O ATOM 578 CB LEU A 36 3.128 -6.671 -3.252 1.00 34.03 C ATOM 579 CG LEU A 36 4.498 -7.272 -3.515 1.00 14.41 C ATOM 580 CD1 LEU A 36 5.188 -6.511 -4.628 1.00 60.04 C ATOM 581 CD2 LEU A 36 5.334 -7.222 -2.257 1.00 45.55 C ATOM 0 H LEU A 36 1.357 -8.758 -3.403 1.00 42.45 H new ATOM 0 HA LEU A 36 2.825 -7.416 -1.248 1.00 11.42 H new ATOM 0 HB2 LEU A 36 2.570 -6.681 -4.188 1.00 34.03 H new ATOM 0 HB3 LEU A 36 3.265 -5.626 -2.974 1.00 34.03 H new ATOM 0 HG LEU A 36 4.379 -8.312 -3.817 1.00 14.41 H new ATOM 0 HD11 LEU A 36 6.170 -6.947 -4.812 1.00 60.04 H new ATOM 0 HD12 LEU A 36 4.588 -6.571 -5.536 1.00 60.04 H new ATOM 0 HD13 LEU A 36 5.303 -5.467 -4.338 1.00 60.04 H new ATOM 0 HD21 LEU A 36 6.315 -7.655 -2.454 1.00 45.55 H new ATOM 0 HD22 LEU A 36 5.452 -6.186 -1.939 1.00 45.55 H new ATOM 0 HD23 LEU A 36 4.839 -7.789 -1.469 1.00 45.55 H new ATOM 593 N GLN A 37 0.849 -6.136 -0.712 1.00 53.42 N ATOM 594 CA GLN A 37 -0.168 -5.195 -0.378 1.00 20.13 C ATOM 595 C GLN A 37 0.497 -4.053 0.327 1.00 60.55 C ATOM 596 O GLN A 37 1.230 -4.254 1.276 1.00 71.10 O ATOM 597 CB GLN A 37 -1.296 -5.794 0.490 1.00 2.30 C ATOM 598 CG GLN A 37 -2.141 -6.891 -0.185 1.00 42.32 C ATOM 599 CD GLN A 37 -1.415 -8.209 -0.405 1.00 13.33 C ATOM 600 OE1 GLN A 37 -1.690 -8.932 -1.359 1.00 5.42 O ATOM 601 NE2 GLN A 37 -0.511 -8.540 0.478 1.00 0.53 N ATOM 0 H GLN A 37 1.377 -6.493 0.085 1.00 53.42 H new ATOM 0 HA GLN A 37 -0.658 -4.867 -1.295 1.00 20.13 H new ATOM 0 HB2 GLN A 37 -0.853 -6.207 1.396 1.00 2.30 H new ATOM 0 HB3 GLN A 37 -1.960 -4.987 0.799 1.00 2.30 H new ATOM 0 HG2 GLN A 37 -3.025 -7.076 0.425 1.00 42.32 H new ATOM 0 HG3 GLN A 37 -2.491 -6.520 -1.148 1.00 42.32 H new ATOM 0 HE21 GLN A 37 -0.308 -7.915 1.258 1.00 0.53 H new ATOM 0 HE22 GLN A 37 -0.009 -9.423 0.387 1.00 0.53 H new ATOM 610 N ILE A 38 0.266 -2.877 -0.137 1.00 62.43 N ATOM 611 CA ILE A 38 0.927 -1.715 0.403 1.00 54.05 C ATOM 612 C ILE A 38 -0.117 -0.778 0.971 1.00 24.23 C ATOM 613 O ILE A 38 -1.238 -0.774 0.501 1.00 55.35 O ATOM 614 CB ILE A 38 1.695 -1.012 -0.726 1.00 65.50 C ATOM 615 CG1 ILE A 38 2.513 -2.049 -1.495 1.00 74.40 C ATOM 616 CG2 ILE A 38 2.620 0.064 -0.157 1.00 1.41 C ATOM 617 CD1 ILE A 38 3.226 -1.496 -2.677 1.00 73.25 C ATOM 0 H ILE A 38 -0.382 -2.680 -0.899 1.00 62.43 H new ATOM 0 HA ILE A 38 1.622 -2.006 1.191 1.00 54.05 H new ATOM 0 HB ILE A 38 0.983 -0.531 -1.397 1.00 65.50 H new ATOM 0 HG12 ILE A 38 3.242 -2.496 -0.819 1.00 74.40 H new ATOM 0 HG13 ILE A 38 1.850 -2.849 -1.824 1.00 74.40 H new ATOM 0 HG21 ILE A 38 3.156 0.551 -0.972 1.00 1.41 H new ATOM 0 HG22 ILE A 38 2.029 0.804 0.382 1.00 1.41 H new ATOM 0 HG23 ILE A 38 3.336 -0.395 0.525 1.00 1.41 H new ATOM 0 HD11 ILE A 38 3.784 -2.292 -3.170 1.00 73.25 H new ATOM 0 HD12 ILE A 38 2.502 -1.074 -3.374 1.00 73.25 H new ATOM 0 HD13 ILE A 38 3.915 -0.716 -2.354 1.00 73.25 H new ATOM 629 N VAL A 39 0.239 0.006 1.966 1.00 71.12 N ATOM 630 CA VAL A 39 -0.721 0.899 2.610 1.00 34.34 C ATOM 631 C VAL A 39 -0.213 2.333 2.685 1.00 25.30 C ATOM 632 O VAL A 39 0.918 2.570 3.082 1.00 43.33 O ATOM 633 CB VAL A 39 -1.147 0.402 4.029 1.00 62.11 C ATOM 634 CG1 VAL A 39 -1.930 -0.899 3.931 1.00 62.51 C ATOM 635 CG2 VAL A 39 0.067 0.216 4.940 1.00 24.40 C ATOM 0 H VAL A 39 1.182 0.049 2.351 1.00 71.12 H new ATOM 0 HA VAL A 39 -1.606 0.884 1.974 1.00 34.34 H new ATOM 0 HB VAL A 39 -1.788 1.167 4.467 1.00 62.11 H new ATOM 0 HG11 VAL A 39 -2.217 -1.227 4.930 1.00 62.51 H new ATOM 0 HG12 VAL A 39 -2.826 -0.740 3.330 1.00 62.51 H new ATOM 0 HG13 VAL A 39 -1.309 -1.663 3.462 1.00 62.51 H new ATOM 0 HG21 VAL A 39 -0.263 -0.130 5.920 1.00 24.40 H new ATOM 0 HG22 VAL A 39 0.741 -0.521 4.503 1.00 24.40 H new ATOM 0 HG23 VAL A 39 0.590 1.166 5.048 1.00 24.40 H new ATOM 645 N ALA A 40 -1.051 3.270 2.298 1.00 21.24 N ATOM 646 CA ALA A 40 -0.718 4.681 2.317 1.00 20.25 C ATOM 647 C ALA A 40 -1.665 5.422 3.190 1.00 24.53 C ATOM 648 O ALA A 40 -2.869 5.445 2.923 1.00 72.21 O ATOM 649 CB ALA A 40 -0.846 5.276 0.928 1.00 33.44 C ATOM 0 H ALA A 40 -1.992 3.074 1.958 1.00 21.24 H new ATOM 0 HA ALA A 40 0.305 4.769 2.684 1.00 20.25 H new ATOM 0 HB1 ALA A 40 -0.592 6.336 0.961 1.00 33.44 H new ATOM 0 HB2 ALA A 40 -0.167 4.762 0.248 1.00 33.44 H new ATOM 0 HB3 ALA A 40 -1.871 5.159 0.575 1.00 33.44 H new ATOM 655 N ARG A 41 -1.169 6.020 4.232 1.00 44.43 N ATOM 656 CA ARG A 41 -2.018 6.863 4.996 1.00 31.05 C ATOM 657 C ARG A 41 -1.808 8.298 4.597 1.00 62.15 C ATOM 658 O ARG A 41 -0.697 8.832 4.682 1.00 12.20 O ATOM 659 CB ARG A 41 -1.914 6.665 6.502 1.00 30.42 C ATOM 660 CG ARG A 41 -2.869 7.569 7.249 1.00 55.31 C ATOM 661 CD ARG A 41 -3.041 7.203 8.712 1.00 51.32 C ATOM 662 NE ARG A 41 -1.796 7.296 9.477 1.00 64.25 N ATOM 663 CZ ARG A 41 -1.701 7.752 10.737 1.00 74.32 C ATOM 664 NH1 ARG A 41 -2.751 8.302 11.334 1.00 5.23 N ATOM 665 NH2 ARG A 41 -0.543 7.676 11.384 1.00 11.42 N ATOM 0 H ARG A 41 -0.207 5.940 4.561 1.00 44.43 H new ATOM 0 HA ARG A 41 -3.041 6.571 4.760 1.00 31.05 H new ATOM 0 HB2 ARG A 41 -2.128 5.625 6.749 1.00 30.42 H new ATOM 0 HB3 ARG A 41 -0.893 6.866 6.826 1.00 30.42 H new ATOM 0 HG2 ARG A 41 -2.511 8.596 7.181 1.00 55.31 H new ATOM 0 HG3 ARG A 41 -3.842 7.538 6.759 1.00 55.31 H new ATOM 0 HD2 ARG A 41 -3.786 7.861 9.160 1.00 51.32 H new ATOM 0 HD3 ARG A 41 -3.429 6.187 8.783 1.00 51.32 H new ATOM 0 HE ARG A 41 -0.937 6.992 9.019 1.00 64.25 H new ATOM 0 HH11 ARG A 41 -3.638 8.381 10.836 1.00 5.23 H new ATOM 0 HH12 ARG A 41 -2.671 8.646 12.291 1.00 5.23 H new ATOM 0 HH21 ARG A 41 0.273 7.272 10.924 1.00 11.42 H new ATOM 0 HH22 ARG A 41 -0.470 8.022 12.341 1.00 11.42 H new ATOM 679 N LEU A 42 -2.870 8.885 4.138 1.00 34.30 N ATOM 680 CA LEU A 42 -2.910 10.267 3.671 1.00 4.12 C ATOM 681 C LEU A 42 -2.603 11.228 4.809 1.00 0.01 C ATOM 682 O LEU A 42 -3.166 11.112 5.887 1.00 24.13 O ATOM 683 CB LEU A 42 -4.302 10.558 3.071 1.00 41.43 C ATOM 684 CG LEU A 42 -4.626 10.060 1.619 1.00 12.02 C ATOM 685 CD1 LEU A 42 -4.204 11.083 0.607 1.00 32.24 C ATOM 686 CD2 LEU A 42 -3.896 8.778 1.283 1.00 71.22 C ATOM 0 H LEU A 42 -3.772 8.413 4.069 1.00 34.30 H new ATOM 0 HA LEU A 42 -2.150 10.410 2.903 1.00 4.12 H new ATOM 0 HB2 LEU A 42 -5.045 10.125 3.740 1.00 41.43 H new ATOM 0 HB3 LEU A 42 -4.448 11.638 3.088 1.00 41.43 H new ATOM 0 HG LEU A 42 -5.702 9.891 1.587 1.00 12.02 H new ATOM 0 HD11 LEU A 42 -4.436 10.721 -0.395 1.00 32.24 H new ATOM 0 HD12 LEU A 42 -4.738 12.016 0.789 1.00 32.24 H new ATOM 0 HD13 LEU A 42 -3.131 11.256 0.691 1.00 32.24 H new ATOM 0 HD21 LEU A 42 -4.150 8.470 0.269 1.00 71.22 H new ATOM 0 HD22 LEU A 42 -2.821 8.942 1.354 1.00 71.22 H new ATOM 0 HD23 LEU A 42 -4.191 7.997 1.984 1.00 71.22 H new ATOM 698 N LYS A 43 -1.698 12.154 4.562 1.00 54.13 N ATOM 699 CA LYS A 43 -1.277 13.138 5.577 1.00 4.53 C ATOM 700 C LYS A 43 -2.414 14.055 6.027 1.00 13.43 C ATOM 701 O LYS A 43 -2.542 14.344 7.208 1.00 1.33 O ATOM 702 CB LYS A 43 -0.115 13.991 5.061 1.00 22.12 C ATOM 703 CG LYS A 43 1.119 13.227 4.768 1.00 32.34 C ATOM 704 CD LYS A 43 2.181 14.144 4.232 1.00 71.13 C ATOM 705 CE LYS A 43 3.481 13.430 4.197 1.00 32.54 C ATOM 706 NZ LYS A 43 4.568 14.255 3.639 1.00 53.23 N ATOM 0 H LYS A 43 -1.228 12.257 3.663 1.00 54.13 H new ATOM 0 HA LYS A 43 -0.957 12.558 6.442 1.00 4.53 H new ATOM 0 HB2 LYS A 43 -0.433 14.507 4.155 1.00 22.12 H new ATOM 0 HB3 LYS A 43 0.114 14.758 5.801 1.00 22.12 H new ATOM 0 HG2 LYS A 43 1.475 12.736 5.674 1.00 32.34 H new ATOM 0 HG3 LYS A 43 0.906 12.442 4.043 1.00 32.34 H new ATOM 0 HD2 LYS A 43 1.913 14.482 3.231 1.00 71.13 H new ATOM 0 HD3 LYS A 43 2.259 15.033 4.858 1.00 71.13 H new ATOM 0 HE2 LYS A 43 3.748 13.120 5.207 1.00 32.54 H new ATOM 0 HE3 LYS A 43 3.377 12.523 3.602 1.00 32.54 H new ATOM 0 HZ1 LYS A 43 5.478 13.770 3.777 1.00 53.23 H new ATOM 0 HZ2 LYS A 43 4.405 14.403 2.623 1.00 53.23 H new ATOM 0 HZ3 LYS A 43 4.590 15.175 4.124 1.00 53.23 H new ATOM 720 N ASN A 44 -3.234 14.496 5.094 1.00 61.32 N ATOM 721 CA ASN A 44 -4.310 15.431 5.428 1.00 11.43 C ATOM 722 C ASN A 44 -5.609 14.690 5.643 1.00 64.01 C ATOM 723 O ASN A 44 -6.331 14.940 6.604 1.00 52.15 O ATOM 724 CB ASN A 44 -4.508 16.469 4.311 1.00 5.52 C ATOM 725 CG ASN A 44 -3.247 17.237 3.959 1.00 14.25 C ATOM 726 OD1 ASN A 44 -2.465 16.806 3.100 1.00 24.23 O ATOM 727 ND2 ASN A 44 -3.049 18.371 4.582 1.00 10.11 N ATOM 0 H ASN A 44 -3.185 14.232 4.110 1.00 61.32 H new ATOM 0 HA ASN A 44 -4.023 15.944 6.346 1.00 11.43 H new ATOM 0 HB2 ASN A 44 -4.875 15.963 3.418 1.00 5.52 H new ATOM 0 HB3 ASN A 44 -5.279 17.176 4.617 1.00 5.52 H new ATOM 0 HD21 ASN A 44 -2.227 18.935 4.366 1.00 10.11 H new ATOM 0 HD22 ASN A 44 -3.717 18.691 5.283 1.00 10.11 H new ATOM 734 N ASN A 45 -5.898 13.771 4.741 1.00 73.15 N ATOM 735 CA ASN A 45 -7.141 13.001 4.765 1.00 24.31 C ATOM 736 C ASN A 45 -7.162 12.011 5.925 1.00 45.32 C ATOM 737 O ASN A 45 -8.221 11.688 6.457 1.00 30.31 O ATOM 738 CB ASN A 45 -7.316 12.282 3.422 1.00 55.55 C ATOM 739 CG ASN A 45 -8.613 11.508 3.275 1.00 1.32 C ATOM 740 OD1 ASN A 45 -9.644 11.859 3.841 1.00 42.04 O ATOM 741 ND2 ASN A 45 -8.569 10.462 2.492 1.00 63.10 N ATOM 0 H ASN A 45 -5.280 13.532 3.966 1.00 73.15 H new ATOM 0 HA ASN A 45 -7.976 13.685 4.917 1.00 24.31 H new ATOM 0 HB2 ASN A 45 -7.257 13.019 2.621 1.00 55.55 H new ATOM 0 HB3 ASN A 45 -6.482 11.594 3.283 1.00 55.55 H new ATOM 0 HD21 ASN A 45 -9.410 9.907 2.335 1.00 63.10 H new ATOM 0 HD22 ASN A 45 -7.693 10.201 2.039 1.00 63.10 H new ATOM 748 N ASN A 46 -5.973 11.530 6.297 1.00 73.11 N ATOM 749 CA ASN A 46 -5.761 10.573 7.412 1.00 10.11 C ATOM 750 C ASN A 46 -6.274 9.159 7.098 1.00 51.00 C ATOM 751 O ASN A 46 -6.007 8.204 7.827 1.00 15.43 O ATOM 752 CB ASN A 46 -6.273 11.129 8.772 1.00 63.20 C ATOM 753 CG ASN A 46 -6.072 10.175 9.953 1.00 1.35 C ATOM 754 OD1 ASN A 46 -5.004 10.141 10.567 1.00 33.25 O ATOM 755 ND2 ASN A 46 -7.099 9.446 10.309 1.00 14.31 N ATOM 0 H ASN A 46 -5.106 11.794 5.829 1.00 73.11 H new ATOM 0 HA ASN A 46 -4.682 10.464 7.521 1.00 10.11 H new ATOM 0 HB2 ASN A 46 -5.760 12.067 8.985 1.00 63.20 H new ATOM 0 HB3 ASN A 46 -7.334 11.360 8.682 1.00 63.20 H new ATOM 0 HD21 ASN A 46 -7.029 8.826 11.116 1.00 14.31 H new ATOM 0 HD22 ASN A 46 -7.969 9.497 9.779 1.00 14.31 H new ATOM 762 N ARG A 47 -6.980 9.013 6.002 1.00 43.31 N ATOM 763 CA ARG A 47 -7.431 7.705 5.600 1.00 54.53 C ATOM 764 C ARG A 47 -6.310 6.953 4.958 1.00 33.53 C ATOM 765 O ARG A 47 -5.406 7.546 4.341 1.00 24.15 O ATOM 766 CB ARG A 47 -8.627 7.750 4.659 1.00 42.15 C ATOM 767 CG ARG A 47 -9.879 8.348 5.256 1.00 34.01 C ATOM 768 CD ARG A 47 -11.032 8.254 4.281 1.00 1.04 C ATOM 769 NE ARG A 47 -12.263 8.832 4.826 1.00 5.41 N ATOM 770 CZ ARG A 47 -13.491 8.642 4.322 1.00 31.33 C ATOM 771 NH1 ARG A 47 -13.671 7.839 3.282 1.00 32.35 N ATOM 772 NH2 ARG A 47 -14.535 9.242 4.878 1.00 71.15 N ATOM 0 H ARG A 47 -7.251 9.775 5.380 1.00 43.31 H new ATOM 0 HA ARG A 47 -7.758 7.193 6.505 1.00 54.53 H new ATOM 0 HB2 ARG A 47 -8.354 8.324 3.773 1.00 42.15 H new ATOM 0 HB3 ARG A 47 -8.848 6.736 4.326 1.00 42.15 H new ATOM 0 HG2 ARG A 47 -10.133 7.827 6.179 1.00 34.01 H new ATOM 0 HG3 ARG A 47 -9.701 9.391 5.518 1.00 34.01 H new ATOM 0 HD2 ARG A 47 -10.768 8.769 3.357 1.00 1.04 H new ATOM 0 HD3 ARG A 47 -11.205 7.209 4.025 1.00 1.04 H new ATOM 0 HE ARG A 47 -12.180 9.424 5.652 1.00 5.41 H new ATOM 0 HH11 ARG A 47 -12.873 7.362 2.862 1.00 32.35 H new ATOM 0 HH12 ARG A 47 -14.607 7.698 2.903 1.00 32.35 H new ATOM 0 HH21 ARG A 47 -14.403 9.847 5.688 1.00 71.15 H new ATOM 0 HH22 ARG A 47 -15.469 9.098 4.495 1.00 71.15 H new ATOM 786 N GLN A 48 -6.351 5.684 5.109 1.00 2.41 N ATOM 787 CA GLN A 48 -5.380 4.831 4.586 1.00 34.25 C ATOM 788 C GLN A 48 -5.924 3.997 3.452 1.00 54.35 C ATOM 789 O GLN A 48 -6.903 3.251 3.605 1.00 34.54 O ATOM 790 CB GLN A 48 -4.786 3.984 5.691 1.00 75.13 C ATOM 791 CG GLN A 48 -3.931 2.862 5.191 1.00 31.41 C ATOM 792 CD GLN A 48 -3.104 2.226 6.273 1.00 34.02 C ATOM 793 OE1 GLN A 48 -1.974 2.649 6.532 1.00 1.23 O ATOM 794 NE2 GLN A 48 -3.642 1.217 6.922 1.00 13.21 N ATOM 0 H GLN A 48 -7.092 5.203 5.620 1.00 2.41 H new ATOM 0 HA GLN A 48 -4.579 5.434 4.160 1.00 34.25 H new ATOM 0 HB2 GLN A 48 -4.190 4.621 6.345 1.00 75.13 H new ATOM 0 HB3 GLN A 48 -5.594 3.573 6.296 1.00 75.13 H new ATOM 0 HG2 GLN A 48 -4.567 2.104 4.734 1.00 31.41 H new ATOM 0 HG3 GLN A 48 -3.270 3.237 4.409 1.00 31.41 H new ATOM 0 HE21 GLN A 48 -4.579 0.896 6.679 1.00 13.21 H new ATOM 0 HE22 GLN A 48 -3.122 0.756 7.669 1.00 13.21 H new ATOM 803 N VAL A 49 -5.300 4.132 2.330 1.00 73.22 N ATOM 804 CA VAL A 49 -5.657 3.400 1.159 1.00 51.30 C ATOM 805 C VAL A 49 -4.495 2.526 0.756 1.00 22.21 C ATOM 806 O VAL A 49 -3.344 2.877 0.980 1.00 12.22 O ATOM 807 CB VAL A 49 -6.061 4.339 -0.023 1.00 64.51 C ATOM 808 CG1 VAL A 49 -7.286 5.161 0.347 1.00 41.55 C ATOM 809 CG2 VAL A 49 -4.910 5.261 -0.422 1.00 73.43 C ATOM 0 H VAL A 49 -4.512 4.766 2.198 1.00 73.22 H new ATOM 0 HA VAL A 49 -6.529 2.788 1.391 1.00 51.30 H new ATOM 0 HB VAL A 49 -6.301 3.709 -0.880 1.00 64.51 H new ATOM 0 HG11 VAL A 49 -7.554 5.810 -0.487 1.00 41.55 H new ATOM 0 HG12 VAL A 49 -8.118 4.493 0.570 1.00 41.55 H new ATOM 0 HG13 VAL A 49 -7.064 5.770 1.224 1.00 41.55 H new ATOM 0 HG21 VAL A 49 -5.225 5.900 -1.247 1.00 73.43 H new ATOM 0 HG22 VAL A 49 -4.628 5.880 0.430 1.00 73.43 H new ATOM 0 HG23 VAL A 49 -4.055 4.661 -0.734 1.00 73.43 H new ATOM 819 N CYS A 50 -4.786 1.389 0.247 1.00 12.43 N ATOM 820 CA CYS A 50 -3.768 0.508 -0.256 1.00 64.23 C ATOM 821 C CYS A 50 -3.178 1.024 -1.531 1.00 63.54 C ATOM 822 O CYS A 50 -3.871 1.610 -2.348 1.00 12.11 O ATOM 823 CB CYS A 50 -4.294 -0.897 -0.420 1.00 32.44 C ATOM 824 SG CYS A 50 -4.587 -1.736 1.168 1.00 52.15 S ATOM 0 H CYS A 50 -5.736 1.029 0.161 1.00 12.43 H new ATOM 0 HA CYS A 50 -2.967 0.476 0.482 1.00 64.23 H new ATOM 0 HB2 CYS A 50 -5.225 -0.867 -0.986 1.00 32.44 H new ATOM 0 HB3 CYS A 50 -3.583 -1.479 -1.007 1.00 32.44 H new ATOM 829 N ILE A 51 -1.904 0.820 -1.699 1.00 72.12 N ATOM 830 CA ILE A 51 -1.216 1.322 -2.855 1.00 53.23 C ATOM 831 C ILE A 51 -0.905 0.169 -3.776 1.00 52.40 C ATOM 832 O ILE A 51 -0.563 -0.921 -3.312 1.00 32.21 O ATOM 833 CB ILE A 51 0.130 1.977 -2.499 1.00 72.41 C ATOM 834 CG1 ILE A 51 0.040 2.781 -1.214 1.00 32.14 C ATOM 835 CG2 ILE A 51 0.517 2.900 -3.634 1.00 73.21 C ATOM 836 CD1 ILE A 51 1.371 3.378 -0.783 1.00 44.51 C ATOM 0 H ILE A 51 -1.315 0.305 -1.045 1.00 72.12 H new ATOM 0 HA ILE A 51 -1.866 2.066 -3.315 1.00 53.23 H new ATOM 0 HB ILE A 51 0.874 1.194 -2.351 1.00 72.41 H new ATOM 0 HG12 ILE A 51 -0.685 3.584 -1.346 1.00 32.14 H new ATOM 0 HG13 ILE A 51 -0.337 2.139 -0.418 1.00 32.14 H new ATOM 0 HG21 ILE A 51 1.470 3.378 -3.406 1.00 73.21 H new ATOM 0 HG22 ILE A 51 0.611 2.325 -4.555 1.00 73.21 H new ATOM 0 HG23 ILE A 51 -0.251 3.663 -3.760 1.00 73.21 H new ATOM 0 HD11 ILE A 51 1.236 3.939 0.141 1.00 44.51 H new ATOM 0 HD12 ILE A 51 2.093 2.578 -0.619 1.00 44.51 H new ATOM 0 HD13 ILE A 51 1.740 4.045 -1.562 1.00 44.51 H new ATOM 848 N ASP A 52 -1.019 0.406 -5.053 1.00 61.23 N ATOM 849 CA ASP A 52 -0.709 -0.603 -6.057 1.00 2.11 C ATOM 850 C ASP A 52 0.818 -0.754 -6.175 1.00 62.11 C ATOM 851 O ASP A 52 1.532 0.238 -6.367 1.00 32.43 O ATOM 852 CB ASP A 52 -1.319 -0.200 -7.406 1.00 44.44 C ATOM 853 CG ASP A 52 -1.023 -1.179 -8.514 1.00 75.44 C ATOM 854 OD1 ASP A 52 -1.800 -2.138 -8.707 1.00 13.51 O ATOM 855 OD2 ASP A 52 -0.037 -0.990 -9.222 1.00 21.55 O ATOM 0 H ASP A 52 -1.328 1.299 -5.438 1.00 61.23 H new ATOM 0 HA ASP A 52 -1.136 -1.561 -5.759 1.00 2.11 H new ATOM 0 HB2 ASP A 52 -2.399 -0.105 -7.294 1.00 44.44 H new ATOM 0 HB3 ASP A 52 -0.940 0.782 -7.689 1.00 44.44 H new ATOM 860 N PRO A 53 1.341 -1.992 -6.072 1.00 11.54 N ATOM 861 CA PRO A 53 2.793 -2.255 -6.064 1.00 61.11 C ATOM 862 C PRO A 53 3.491 -2.058 -7.415 1.00 43.20 C ATOM 863 O PRO A 53 4.701 -2.301 -7.536 1.00 45.25 O ATOM 864 CB PRO A 53 2.884 -3.713 -5.629 1.00 61.04 C ATOM 865 CG PRO A 53 1.607 -4.316 -6.107 1.00 3.14 C ATOM 866 CD PRO A 53 0.561 -3.245 -5.939 1.00 14.13 C ATOM 0 HA PRO A 53 3.303 -1.548 -5.410 1.00 61.11 H new ATOM 0 HB2 PRO A 53 3.749 -4.208 -6.072 1.00 61.04 H new ATOM 0 HB3 PRO A 53 2.986 -3.801 -4.547 1.00 61.04 H new ATOM 0 HG2 PRO A 53 1.686 -4.625 -7.149 1.00 3.14 H new ATOM 0 HG3 PRO A 53 1.353 -5.205 -5.529 1.00 3.14 H new ATOM 0 HD2 PRO A 53 -0.217 -3.318 -6.699 1.00 14.13 H new ATOM 0 HD3 PRO A 53 0.067 -3.312 -4.970 1.00 14.13 H new ATOM 874 N LYS A 54 2.754 -1.649 -8.427 1.00 21.23 N ATOM 875 CA LYS A 54 3.348 -1.382 -9.718 1.00 13.40 C ATOM 876 C LYS A 54 3.847 0.054 -9.794 1.00 21.34 C ATOM 877 O LYS A 54 4.427 0.461 -10.797 1.00 32.30 O ATOM 878 CB LYS A 54 2.400 -1.699 -10.881 1.00 40.30 C ATOM 879 CG LYS A 54 1.925 -3.171 -11.034 1.00 5.21 C ATOM 880 CD LYS A 54 3.044 -4.180 -11.406 1.00 5.24 C ATOM 881 CE LYS A 54 3.939 -4.598 -10.229 1.00 52.13 C ATOM 882 NZ LYS A 54 5.003 -5.533 -10.650 1.00 32.42 N ATOM 0 H LYS A 54 1.747 -1.495 -8.380 1.00 21.23 H new ATOM 0 HA LYS A 54 4.201 -2.053 -9.821 1.00 13.40 H new ATOM 0 HB2 LYS A 54 1.517 -1.069 -10.777 1.00 40.30 H new ATOM 0 HB3 LYS A 54 2.894 -1.406 -11.808 1.00 40.30 H new ATOM 0 HG2 LYS A 54 1.465 -3.489 -10.098 1.00 5.21 H new ATOM 0 HG3 LYS A 54 1.150 -3.210 -11.800 1.00 5.21 H new ATOM 0 HD2 LYS A 54 2.585 -5.072 -11.832 1.00 5.24 H new ATOM 0 HD3 LYS A 54 3.669 -3.741 -12.184 1.00 5.24 H new ATOM 0 HE2 LYS A 54 4.390 -3.711 -9.784 1.00 52.13 H new ATOM 0 HE3 LYS A 54 3.328 -5.067 -9.457 1.00 52.13 H new ATOM 0 HZ1 LYS A 54 5.584 -5.791 -9.827 1.00 32.42 H new ATOM 0 HZ2 LYS A 54 4.573 -6.390 -11.052 1.00 32.42 H new ATOM 0 HZ3 LYS A 54 5.602 -5.077 -11.368 1.00 32.42 H new ATOM 896 N LEU A 55 3.586 0.840 -8.760 1.00 14.20 N ATOM 897 CA LEU A 55 4.098 2.203 -8.723 1.00 40.43 C ATOM 898 C LEU A 55 5.613 2.208 -8.554 1.00 62.22 C ATOM 899 O LEU A 55 6.163 1.551 -7.659 1.00 14.45 O ATOM 900 CB LEU A 55 3.432 3.052 -7.639 1.00 32.14 C ATOM 901 CG LEU A 55 1.935 3.312 -7.798 1.00 31.34 C ATOM 902 CD1 LEU A 55 1.440 4.207 -6.689 1.00 2.04 C ATOM 903 CD2 LEU A 55 1.642 3.938 -9.141 1.00 24.23 C ATOM 0 H LEU A 55 3.033 0.565 -7.948 1.00 14.20 H new ATOM 0 HA LEU A 55 3.848 2.658 -9.681 1.00 40.43 H new ATOM 0 HB2 LEU A 55 3.593 2.565 -6.677 1.00 32.14 H new ATOM 0 HB3 LEU A 55 3.943 4.014 -7.598 1.00 32.14 H new ATOM 0 HG LEU A 55 1.413 2.357 -7.741 1.00 31.34 H new ATOM 0 HD11 LEU A 55 0.372 4.384 -6.814 1.00 2.04 H new ATOM 0 HD12 LEU A 55 1.618 3.727 -5.727 1.00 2.04 H new ATOM 0 HD13 LEU A 55 1.972 5.158 -6.724 1.00 2.04 H new ATOM 0 HD21 LEU A 55 0.570 4.115 -9.234 1.00 24.23 H new ATOM 0 HD22 LEU A 55 2.175 4.885 -9.225 1.00 24.23 H new ATOM 0 HD23 LEU A 55 1.969 3.266 -9.935 1.00 24.23 H new ATOM 915 N LYS A 56 6.271 2.967 -9.402 1.00 65.44 N ATOM 916 CA LYS A 56 7.721 3.029 -9.450 1.00 62.12 C ATOM 917 C LYS A 56 8.254 3.680 -8.183 1.00 15.53 C ATOM 918 O LYS A 56 9.246 3.215 -7.617 1.00 65.31 O ATOM 919 CB LYS A 56 8.159 3.796 -10.741 1.00 12.13 C ATOM 920 CG LYS A 56 9.676 3.845 -11.091 1.00 14.05 C ATOM 921 CD LYS A 56 10.516 4.685 -10.127 1.00 22.30 C ATOM 922 CE LYS A 56 11.971 4.798 -10.592 1.00 1.14 C ATOM 923 NZ LYS A 56 12.667 3.492 -10.677 1.00 61.32 N ATOM 0 H LYS A 56 5.812 3.567 -10.087 1.00 65.44 H new ATOM 0 HA LYS A 56 8.143 2.025 -9.497 1.00 62.12 H new ATOM 0 HB2 LYS A 56 7.637 3.349 -11.587 1.00 12.13 H new ATOM 0 HB3 LYS A 56 7.804 4.823 -10.654 1.00 12.13 H new ATOM 0 HG2 LYS A 56 10.067 2.828 -11.104 1.00 14.05 H new ATOM 0 HG3 LYS A 56 9.792 4.244 -12.099 1.00 14.05 H new ATOM 0 HD2 LYS A 56 10.083 5.682 -10.041 1.00 22.30 H new ATOM 0 HD3 LYS A 56 10.485 4.238 -9.133 1.00 22.30 H new ATOM 0 HE2 LYS A 56 11.995 5.278 -11.570 1.00 1.14 H new ATOM 0 HE3 LYS A 56 12.515 5.447 -9.905 1.00 1.14 H new ATOM 0 HZ1 LYS A 56 13.448 3.470 -9.991 1.00 61.32 H new ATOM 0 HZ2 LYS A 56 11.996 2.727 -10.463 1.00 61.32 H new ATOM 0 HZ3 LYS A 56 13.045 3.362 -11.637 1.00 61.32 H new ATOM 937 N TRP A 57 7.575 4.723 -7.707 1.00 4.05 N ATOM 938 CA TRP A 57 8.057 5.428 -6.529 1.00 62.45 C ATOM 939 C TRP A 57 8.006 4.535 -5.295 1.00 10.14 C ATOM 940 O TRP A 57 8.780 4.708 -4.374 1.00 72.01 O ATOM 941 CB TRP A 57 7.311 6.765 -6.269 1.00 41.40 C ATOM 942 CG TRP A 57 5.869 6.658 -5.818 1.00 23.43 C ATOM 943 CD1 TRP A 57 4.750 6.804 -6.574 1.00 15.00 C ATOM 944 CD2 TRP A 57 5.411 6.397 -4.483 1.00 72.33 C ATOM 945 NE1 TRP A 57 3.628 6.667 -5.785 1.00 54.54 N ATOM 946 CE2 TRP A 57 4.013 6.409 -4.501 1.00 45.12 C ATOM 947 CE3 TRP A 57 6.062 6.152 -3.276 1.00 24.13 C ATOM 948 CZ2 TRP A 57 3.252 6.190 -3.353 1.00 35.24 C ATOM 949 CZ3 TRP A 57 5.315 5.931 -2.152 1.00 45.13 C ATOM 950 CH2 TRP A 57 3.923 5.953 -2.198 1.00 13.31 C ATOM 0 H TRP A 57 6.712 5.089 -8.109 1.00 4.05 H new ATOM 0 HA TRP A 57 9.096 5.686 -6.735 1.00 62.45 H new ATOM 0 HB2 TRP A 57 7.864 7.323 -5.513 1.00 41.40 H new ATOM 0 HB3 TRP A 57 7.339 7.355 -7.185 1.00 41.40 H new ATOM 0 HD1 TRP A 57 4.741 6.999 -7.636 1.00 15.00 H new ATOM 0 HE1 TRP A 57 2.664 6.746 -6.109 1.00 54.54 H new ATOM 0 HE3 TRP A 57 7.141 6.137 -3.229 1.00 24.13 H new ATOM 0 HZ2 TRP A 57 2.173 6.208 -3.382 1.00 35.24 H new ATOM 0 HZ3 TRP A 57 5.812 5.736 -1.213 1.00 45.13 H new ATOM 0 HH2 TRP A 57 3.364 5.777 -1.291 1.00 13.31 H new ATOM 961 N ILE A 58 7.085 3.582 -5.300 1.00 53.51 N ATOM 962 CA ILE A 58 6.904 2.663 -4.182 1.00 23.33 C ATOM 963 C ILE A 58 8.094 1.757 -4.029 1.00 1.05 C ATOM 964 O ILE A 58 8.717 1.693 -2.964 1.00 21.24 O ATOM 965 CB ILE A 58 5.642 1.772 -4.437 1.00 32.42 C ATOM 966 CG1 ILE A 58 4.360 2.514 -4.111 1.00 30.25 C ATOM 967 CG2 ILE A 58 5.708 0.443 -3.693 1.00 2.33 C ATOM 968 CD1 ILE A 58 4.202 2.759 -2.651 1.00 44.00 C ATOM 0 H ILE A 58 6.443 3.423 -6.076 1.00 53.51 H new ATOM 0 HA ILE A 58 6.784 3.256 -3.275 1.00 23.33 H new ATOM 0 HB ILE A 58 5.637 1.542 -5.503 1.00 32.42 H new ATOM 0 HG12 ILE A 58 4.350 3.467 -4.640 1.00 30.25 H new ATOM 0 HG13 ILE A 58 3.508 1.939 -4.475 1.00 30.25 H new ATOM 0 HG21 ILE A 58 4.809 -0.137 -3.904 1.00 2.33 H new ATOM 0 HG22 ILE A 58 6.585 -0.115 -4.022 1.00 2.33 H new ATOM 0 HG23 ILE A 58 5.777 0.629 -2.621 1.00 2.33 H new ATOM 0 HD11 ILE A 58 3.269 3.293 -2.471 1.00 44.00 H new ATOM 0 HD12 ILE A 58 4.183 1.806 -2.122 1.00 44.00 H new ATOM 0 HD13 ILE A 58 5.038 3.358 -2.290 1.00 44.00 H new ATOM 980 N GLN A 59 8.435 1.111 -5.094 1.00 32.44 N ATOM 981 CA GLN A 59 9.466 0.137 -5.066 1.00 75.01 C ATOM 982 C GLN A 59 10.825 0.772 -4.946 1.00 22.11 C ATOM 983 O GLN A 59 11.684 0.300 -4.230 1.00 62.23 O ATOM 984 CB GLN A 59 9.350 -0.782 -6.264 1.00 4.43 C ATOM 985 CG GLN A 59 9.399 -0.086 -7.611 1.00 52.41 C ATOM 986 CD GLN A 59 9.134 -1.039 -8.740 1.00 1.10 C ATOM 987 OE1 GLN A 59 8.328 -2.035 -8.481 1.00 75.25 O flip ATOM 988 NE2 GLN A 59 9.639 -0.872 -9.844 1.00 60.43 N flip ATOM 0 H GLN A 59 8.004 1.246 -6.008 1.00 32.44 H new ATOM 0 HA GLN A 59 9.344 -0.476 -4.173 1.00 75.01 H new ATOM 0 HB2 GLN A 59 10.156 -1.515 -6.221 1.00 4.43 H new ATOM 0 HB3 GLN A 59 8.413 -1.334 -6.191 1.00 4.43 H new ATOM 0 HG2 GLN A 59 8.662 0.717 -7.632 1.00 52.41 H new ATOM 0 HG3 GLN A 59 10.377 0.375 -7.747 1.00 52.41 H new ATOM 0 HE21 GLN A 59 10.263 -0.081 -10.005 1.00 60.43 H new ATOM 0 HE22 GLN A 59 9.435 -1.523 -10.602 1.00 60.43 H new ATOM 997 N GLU A 60 10.996 1.886 -5.584 1.00 75.21 N ATOM 998 CA GLU A 60 12.284 2.525 -5.602 1.00 23.40 C ATOM 999 C GLU A 60 12.537 3.271 -4.268 1.00 52.11 C ATOM 1000 O GLU A 60 13.591 3.885 -4.055 1.00 3.42 O ATOM 1001 CB GLU A 60 12.378 3.450 -6.815 1.00 31.34 C ATOM 1002 CG GLU A 60 13.757 3.953 -7.174 1.00 52.24 C ATOM 1003 CD GLU A 60 14.641 2.845 -7.667 1.00 45.30 C ATOM 1004 OE1 GLU A 60 14.393 2.344 -8.780 1.00 63.53 O ATOM 1005 OE2 GLU A 60 15.572 2.449 -6.955 1.00 23.10 O ATOM 0 H GLU A 60 10.265 2.376 -6.100 1.00 75.21 H new ATOM 0 HA GLU A 60 13.068 1.774 -5.695 1.00 23.40 H new ATOM 0 HB2 GLU A 60 11.972 2.923 -7.678 1.00 31.34 H new ATOM 0 HB3 GLU A 60 11.736 4.313 -6.637 1.00 31.34 H new ATOM 0 HG2 GLU A 60 13.675 4.722 -7.942 1.00 52.24 H new ATOM 0 HG3 GLU A 60 14.212 4.421 -6.301 1.00 52.24 H new ATOM 1012 N TYR A 61 11.580 3.193 -3.389 1.00 31.24 N ATOM 1013 CA TYR A 61 11.671 3.830 -2.115 1.00 55.23 C ATOM 1014 C TYR A 61 11.600 2.808 -1.007 1.00 74.41 C ATOM 1015 O TYR A 61 12.553 2.609 -0.277 1.00 50.11 O ATOM 1016 CB TYR A 61 10.557 4.862 -1.987 1.00 12.40 C ATOM 1017 CG TYR A 61 10.486 5.606 -0.683 1.00 11.14 C ATOM 1018 CD1 TYR A 61 11.588 6.273 -0.180 1.00 41.15 C ATOM 1019 CD2 TYR A 61 9.305 5.644 0.038 1.00 13.14 C ATOM 1020 CE1 TYR A 61 11.519 6.970 1.010 1.00 65.40 C ATOM 1021 CE2 TYR A 61 9.216 6.340 1.224 1.00 53.20 C ATOM 1022 CZ TYR A 61 10.330 7.006 1.709 1.00 21.32 C ATOM 1023 OH TYR A 61 10.251 7.716 2.895 1.00 71.12 O ATOM 0 H TYR A 61 10.711 2.681 -3.541 1.00 31.24 H new ATOM 0 HA TYR A 61 12.631 4.339 -2.030 1.00 55.23 H new ATOM 0 HB2 TYR A 61 10.671 5.590 -2.790 1.00 12.40 H new ATOM 0 HB3 TYR A 61 9.604 4.358 -2.146 1.00 12.40 H new ATOM 0 HD1 TYR A 61 12.519 6.248 -0.727 1.00 41.15 H new ATOM 0 HD2 TYR A 61 8.438 5.119 -0.335 1.00 13.14 H new ATOM 0 HE1 TYR A 61 12.390 7.483 1.391 1.00 65.40 H new ATOM 0 HE2 TYR A 61 8.285 6.366 1.771 1.00 53.20 H new ATOM 0 HH TYR A 61 9.345 7.642 3.261 1.00 71.12 H new ATOM 1033 N LEU A 62 10.503 2.125 -0.917 1.00 12.23 N ATOM 1034 CA LEU A 62 10.280 1.204 0.169 1.00 75.55 C ATOM 1035 C LEU A 62 11.105 -0.064 -0.026 1.00 11.14 C ATOM 1036 O LEU A 62 11.480 -0.722 0.930 1.00 41.42 O ATOM 1037 CB LEU A 62 8.786 0.871 0.238 1.00 32.21 C ATOM 1038 CG LEU A 62 8.171 0.692 1.640 1.00 53.02 C ATOM 1039 CD1 LEU A 62 8.721 -0.527 2.372 1.00 5.54 C ATOM 1040 CD2 LEU A 62 8.407 1.939 2.454 1.00 22.24 C ATOM 0 H LEU A 62 9.736 2.184 -1.587 1.00 12.23 H new ATOM 0 HA LEU A 62 10.593 1.663 1.107 1.00 75.55 H new ATOM 0 HB2 LEU A 62 8.239 1.663 -0.273 1.00 32.21 H new ATOM 0 HB3 LEU A 62 8.618 -0.047 -0.325 1.00 32.21 H new ATOM 0 HG LEU A 62 7.102 0.524 1.511 1.00 53.02 H new ATOM 0 HD11 LEU A 62 8.253 -0.604 3.353 1.00 5.54 H new ATOM 0 HD12 LEU A 62 8.504 -1.426 1.795 1.00 5.54 H new ATOM 0 HD13 LEU A 62 9.800 -0.424 2.491 1.00 5.54 H new ATOM 0 HD21 LEU A 62 7.973 1.814 3.446 1.00 22.24 H new ATOM 0 HD22 LEU A 62 9.479 2.115 2.547 1.00 22.24 H new ATOM 0 HD23 LEU A 62 7.941 2.791 1.959 1.00 22.24 H new ATOM 1052 N GLU A 63 11.443 -0.350 -1.238 1.00 24.33 N ATOM 1053 CA GLU A 63 12.096 -1.605 -1.521 1.00 71.11 C ATOM 1054 C GLU A 63 13.574 -1.335 -1.723 1.00 40.24 C ATOM 1055 O GLU A 63 14.426 -2.177 -1.461 1.00 51.31 O ATOM 1056 CB GLU A 63 11.497 -2.203 -2.795 1.00 25.01 C ATOM 1057 CG GLU A 63 11.324 -3.724 -2.819 1.00 72.03 C ATOM 1058 CD GLU A 63 12.609 -4.484 -2.673 1.00 23.24 C ATOM 1059 OE1 GLU A 63 13.454 -4.420 -3.594 1.00 53.53 O ATOM 1060 OE2 GLU A 63 12.801 -5.162 -1.650 1.00 14.24 O ATOM 0 H GLU A 63 11.285 0.252 -2.046 1.00 24.33 H new ATOM 0 HA GLU A 63 11.956 -2.307 -0.699 1.00 71.11 H new ATOM 0 HB2 GLU A 63 10.521 -1.746 -2.961 1.00 25.01 H new ATOM 0 HB3 GLU A 63 12.129 -1.918 -3.636 1.00 25.01 H new ATOM 0 HG2 GLU A 63 10.647 -4.016 -2.016 1.00 72.03 H new ATOM 0 HG3 GLU A 63 10.848 -4.011 -3.757 1.00 72.03 H new ATOM 1067 N LYS A 64 13.881 -0.137 -2.154 1.00 31.13 N ATOM 1068 CA LYS A 64 15.237 0.187 -2.461 1.00 75.45 C ATOM 1069 C LYS A 64 15.897 0.931 -1.315 1.00 73.13 C ATOM 1070 O LYS A 64 17.058 0.747 -1.053 1.00 74.22 O ATOM 1071 CB LYS A 64 15.319 1.002 -3.757 1.00 74.33 C ATOM 1072 CG LYS A 64 16.741 1.326 -4.204 1.00 44.52 C ATOM 1073 CD LYS A 64 17.531 0.070 -4.585 1.00 43.15 C ATOM 1074 CE LYS A 64 16.983 -0.598 -5.848 1.00 11.13 C ATOM 1075 NZ LYS A 64 17.080 0.293 -7.028 1.00 2.10 N ATOM 0 H LYS A 64 13.211 0.619 -2.297 1.00 31.13 H new ATOM 0 HA LYS A 64 15.779 -0.747 -2.608 1.00 75.45 H new ATOM 0 HB2 LYS A 64 14.817 0.450 -4.552 1.00 74.33 H new ATOM 0 HB3 LYS A 64 14.771 1.935 -3.622 1.00 74.33 H new ATOM 0 HG2 LYS A 64 16.706 2.003 -5.057 1.00 44.52 H new ATOM 0 HG3 LYS A 64 17.261 1.850 -3.402 1.00 44.52 H new ATOM 0 HD2 LYS A 64 18.577 0.334 -4.741 1.00 43.15 H new ATOM 0 HD3 LYS A 64 17.501 -0.640 -3.759 1.00 43.15 H new ATOM 0 HE2 LYS A 64 17.535 -1.518 -6.041 1.00 11.13 H new ATOM 0 HE3 LYS A 64 15.942 -0.878 -5.689 1.00 11.13 H new ATOM 0 HZ1 LYS A 64 17.165 -0.282 -7.891 1.00 2.10 H new ATOM 0 HZ2 LYS A 64 16.226 0.884 -7.088 1.00 2.10 H new ATOM 0 HZ3 LYS A 64 17.917 0.903 -6.935 1.00 2.10 H new ATOM 1089 N ALA A 65 15.151 1.749 -0.624 1.00 23.23 N ATOM 1090 CA ALA A 65 15.742 2.544 0.446 1.00 15.33 C ATOM 1091 C ALA A 65 15.462 1.936 1.809 1.00 3.12 C ATOM 1092 O ALA A 65 16.339 1.864 2.666 1.00 62.32 O ATOM 1093 CB ALA A 65 15.248 3.980 0.389 1.00 54.33 C ATOM 0 H ALA A 65 14.151 1.890 -0.769 1.00 23.23 H new ATOM 0 HA ALA A 65 16.822 2.545 0.297 1.00 15.33 H new ATOM 0 HB1 ALA A 65 15.703 4.553 1.197 1.00 54.33 H new ATOM 0 HB2 ALA A 65 15.523 4.422 -0.569 1.00 54.33 H new ATOM 0 HB3 ALA A 65 14.164 3.996 0.498 1.00 54.33 H new ATOM 1099 N LEU A 66 14.248 1.489 2.000 1.00 72.14 N ATOM 1100 CA LEU A 66 13.829 0.904 3.274 1.00 13.43 C ATOM 1101 C LEU A 66 14.219 -0.531 3.411 1.00 71.21 C ATOM 1102 O LEU A 66 14.071 -1.126 4.477 1.00 53.15 O ATOM 1103 CB LEU A 66 12.322 1.054 3.502 1.00 0.41 C ATOM 1104 CG LEU A 66 11.810 2.445 3.947 1.00 31.42 C ATOM 1105 CD1 LEU A 66 12.495 2.886 5.233 1.00 5.03 C ATOM 1106 CD2 LEU A 66 11.984 3.499 2.859 1.00 3.24 C ATOM 0 H LEU A 66 13.516 1.514 1.290 1.00 72.14 H new ATOM 0 HA LEU A 66 14.360 1.468 4.041 1.00 13.43 H new ATOM 0 HB2 LEU A 66 11.812 0.786 2.577 1.00 0.41 H new ATOM 0 HB3 LEU A 66 12.020 0.326 4.255 1.00 0.41 H new ATOM 0 HG LEU A 66 10.741 2.347 4.134 1.00 31.42 H new ATOM 0 HD11 LEU A 66 12.120 3.866 5.527 1.00 5.03 H new ATOM 0 HD12 LEU A 66 12.285 2.165 6.023 1.00 5.03 H new ATOM 0 HD13 LEU A 66 13.571 2.943 5.071 1.00 5.03 H new ATOM 0 HD21 LEU A 66 11.610 4.458 3.218 1.00 3.24 H new ATOM 0 HD22 LEU A 66 13.041 3.592 2.608 1.00 3.24 H new ATOM 0 HD23 LEU A 66 11.425 3.201 1.972 1.00 3.24 H new ATOM 1118 N ASN A 67 14.705 -1.093 2.366 1.00 63.51 N ATOM 1119 CA ASN A 67 15.008 -2.486 2.384 1.00 24.22 C ATOM 1120 C ASN A 67 16.445 -2.727 1.960 1.00 54.34 C ATOM 1121 O ASN A 67 17.144 -3.553 2.545 1.00 35.12 O ATOM 1122 CB ASN A 67 13.998 -3.196 1.484 1.00 41.22 C ATOM 1123 CG ASN A 67 14.003 -4.705 1.556 1.00 11.22 C ATOM 1124 OD1 ASN A 67 15.034 -5.356 1.703 1.00 40.44 O ATOM 1125 ND2 ASN A 67 12.825 -5.255 1.526 1.00 71.45 N ATOM 0 H ASN A 67 14.903 -0.616 1.486 1.00 63.51 H new ATOM 0 HA ASN A 67 14.924 -2.891 3.393 1.00 24.22 H new ATOM 0 HB2 ASN A 67 12.999 -2.842 1.740 1.00 41.22 H new ATOM 0 HB3 ASN A 67 14.187 -2.899 0.452 1.00 41.22 H new ATOM 0 HD21 ASN A 67 12.731 -6.266 1.627 1.00 71.45 H new ATOM 0 HD22 ASN A 67 11.995 -4.676 1.402 1.00 71.45 H new ATOM 1132 N LYS A 68 16.891 -1.988 0.970 1.00 14.31 N ATOM 1133 CA LYS A 68 18.240 -2.127 0.475 1.00 53.14 C ATOM 1134 C LYS A 68 19.118 -0.958 0.918 1.00 0.01 C ATOM 1135 O LYS A 68 19.515 -0.130 0.078 1.00 38.14 O ATOM 1136 CB LYS A 68 18.211 -2.263 -1.046 1.00 33.01 C ATOM 1137 CG LYS A 68 17.615 -3.574 -1.527 1.00 12.25 C ATOM 1138 CD LYS A 68 17.483 -3.615 -3.035 1.00 2.45 C ATOM 1139 CE LYS A 68 17.039 -4.992 -3.511 1.00 4.41 C ATOM 1140 NZ LYS A 68 15.772 -5.438 -2.888 1.00 33.43 N ATOM 1141 OXT LYS A 68 19.384 -0.849 2.134 1.00 38.14 O ATOM 0 H LYS A 68 16.335 -1.281 0.490 1.00 14.31 H new ATOM 0 HA LYS A 68 18.682 -3.029 0.899 1.00 53.14 H new ATOM 0 HB2 LYS A 68 17.637 -1.437 -1.466 1.00 33.01 H new ATOM 0 HB3 LYS A 68 19.227 -2.173 -1.430 1.00 33.01 H new ATOM 0 HG2 LYS A 68 18.242 -4.401 -1.195 1.00 12.25 H new ATOM 0 HG3 LYS A 68 16.634 -3.715 -1.073 1.00 12.25 H new ATOM 0 HD2 LYS A 68 16.762 -2.865 -3.360 1.00 2.45 H new ATOM 0 HD3 LYS A 68 18.438 -3.359 -3.494 1.00 2.45 H new ATOM 0 HE2 LYS A 68 16.919 -4.975 -4.594 1.00 4.41 H new ATOM 0 HE3 LYS A 68 17.822 -5.717 -3.289 1.00 4.41 H new ATOM 0 HZ1 LYS A 68 15.476 -6.341 -3.311 1.00 33.43 H new ATOM 0 HZ2 LYS A 68 15.914 -5.565 -1.866 1.00 33.43 H new ATOM 0 HZ3 LYS A 68 15.035 -4.722 -3.049 1.00 33.43 H new