USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 452 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 41 THR OG1 : rot 104:sc= 1.17 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.781 K(o=1.9,f=-4.2) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.679 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.34 K(o=-1.3,f=-0.39) USER MOD Single : A 13 THR OG1 : rot 69:sc= 0.882 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc=-0.00101 (180deg=-0.0599) USER MOD Single : A 21 HIS : no HE2:sc= 0.0709 K(o=0.071,f=-6.6!) USER MOD Single : A 23 ASN : amide:sc= 0.284 X(o=0.28,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0443 USER MOD Single : A 36 HIS : no HE2:sc= -0.516 K(o=-0.52,f=-1.9) USER MOD Single : A 39 SER OG : rot 72:sc= 0.956 USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= -0.397 (180deg=-0.673) USER MOD Single : A 50 GLN : amide:sc= -0.0146 K(o=-0.015,f=-0.66) USER MOD Single : A 51 ASN : amide:sc= -0.0876 K(o=-0.088,f=-0.83) USER MOD Single : A 54 MET CE :methyl 173:sc= 0 (180deg=-0.0383) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.888 -1.959 2.180 1.00 0.77 N ATOM 172 CA THR A 9 -11.963 -1.088 1.735 1.00 0.80 C ATOM 173 C THR A 9 -11.568 -0.483 0.391 1.00 0.72 C ATOM 174 O THR A 9 -10.380 -0.347 0.091 1.00 0.64 O ATOM 175 CB THR A 9 -12.243 -0.005 2.790 1.00 0.99 C ATOM 176 OG1 THR A 9 -11.256 1.008 2.771 1.00 2.29 O ATOM 177 CG2 THR A 9 -12.317 -0.616 4.195 1.00 1.37 C ATOM 0 HA THR A 9 -12.886 -1.655 1.609 1.00 0.80 H new ATOM 0 HB THR A 9 -13.205 0.442 2.540 1.00 0.99 H new ATOM 0 HG1 THR A 9 -11.465 1.681 3.452 1.00 2.29 H new ATOM 0 HG21 THR A 9 -12.516 0.170 4.924 1.00 1.37 H new ATOM 0 HG22 THR A 9 -13.119 -1.354 4.229 1.00 1.37 H new ATOM 0 HG23 THR A 9 -11.369 -1.099 4.432 1.00 1.37 H new ATOM 185 N ARG A 10 -12.554 -0.100 -0.425 1.00 0.81 N ATOM 186 CA ARG A 10 -12.266 0.530 -1.705 1.00 0.83 C ATOM 187 C ARG A 10 -11.390 1.766 -1.496 1.00 0.72 C ATOM 188 O ARG A 10 -10.419 1.956 -2.223 1.00 0.72 O ATOM 189 CB ARG A 10 -13.567 0.866 -2.441 1.00 1.07 C ATOM 190 CG ARG A 10 -13.359 1.083 -3.947 1.00 1.50 C ATOM 191 CD ARG A 10 -12.776 -0.146 -4.669 1.00 2.82 C ATOM 192 NE ARG A 10 -11.310 -0.049 -4.862 1.00 4.47 N ATOM 193 CZ ARG A 10 -10.510 -1.055 -5.263 1.00 6.13 C ATOM 194 NH1 ARG A 10 -10.994 -2.304 -5.293 1.00 6.44 N ATOM 195 NH2 ARG A 10 -9.240 -0.823 -5.635 1.00 7.70 N ATOM 0 H ARG A 10 -13.547 -0.216 -0.220 1.00 0.81 H new ATOM 0 HA ARG A 10 -11.710 -0.167 -2.333 1.00 0.83 H new ATOM 0 HB2 ARG A 10 -14.283 0.058 -2.290 1.00 1.07 H new ATOM 0 HB3 ARG A 10 -14.004 1.765 -2.006 1.00 1.07 H new ATOM 0 HG2 ARG A 10 -14.314 1.344 -4.404 1.00 1.50 H new ATOM 0 HG3 ARG A 10 -12.692 1.932 -4.095 1.00 1.50 H new ATOM 0 HD2 ARG A 10 -13.005 -1.043 -4.094 1.00 2.82 H new ATOM 0 HD3 ARG A 10 -13.260 -0.257 -5.639 1.00 2.82 H new ATOM 0 HE ARG A 10 -10.871 0.853 -4.676 1.00 4.47 H new ATOM 0 HH11 ARG A 10 -11.958 -2.484 -5.014 1.00 6.44 H new ATOM 0 HH12 ARG A 10 -10.398 -3.075 -5.595 1.00 6.44 H new ATOM 0 HH21 ARG A 10 -8.868 0.127 -5.616 1.00 7.70 H new ATOM 0 HH22 ARG A 10 -8.647 -1.597 -5.936 1.00 7.70 H new ATOM 209 N TYR A 11 -11.729 2.565 -0.478 1.00 0.69 N ATOM 210 CA TYR A 11 -10.995 3.750 -0.055 1.00 0.62 C ATOM 211 C TYR A 11 -9.538 3.380 0.200 1.00 0.58 C ATOM 212 O TYR A 11 -8.650 3.805 -0.529 1.00 0.67 O ATOM 213 CB TYR A 11 -11.668 4.328 1.202 1.00 0.66 C ATOM 214 CG TYR A 11 -10.994 5.553 1.790 1.00 0.66 C ATOM 215 CD1 TYR A 11 -11.089 6.782 1.108 1.00 1.72 C ATOM 216 CD2 TYR A 11 -10.322 5.489 3.026 1.00 1.58 C ATOM 217 CE1 TYR A 11 -10.442 7.921 1.615 1.00 1.74 C ATOM 218 CE2 TYR A 11 -9.697 6.637 3.545 1.00 1.60 C ATOM 219 CZ TYR A 11 -9.672 7.819 2.785 1.00 0.79 C ATOM 220 OH TYR A 11 -8.929 8.882 3.207 1.00 0.88 O ATOM 0 H TYR A 11 -12.556 2.392 0.093 1.00 0.69 H new ATOM 0 HA TYR A 11 -11.011 4.513 -0.833 1.00 0.62 H new ATOM 0 HB2 TYR A 11 -12.699 4.582 0.958 1.00 0.66 H new ATOM 0 HB3 TYR A 11 -11.704 3.551 1.966 1.00 0.66 H new ATOM 0 HD1 TYR A 11 -11.660 6.849 0.194 1.00 1.72 H new ATOM 0 HD2 TYR A 11 -10.287 4.559 3.575 1.00 1.58 H new ATOM 0 HE1 TYR A 11 -10.536 8.870 1.108 1.00 1.74 H new ATOM 0 HE2 TYR A 11 -9.239 6.610 4.523 1.00 1.60 H new ATOM 0 HH TYR A 11 -8.457 8.644 4.033 1.00 0.88 H new ATOM 230 N GLN A 12 -9.309 2.502 1.177 1.00 0.52 N ATOM 231 CA GLN A 12 -7.987 2.048 1.549 1.00 0.47 C ATOM 232 C GLN A 12 -7.188 1.629 0.315 1.00 0.43 C ATOM 233 O GLN A 12 -6.045 2.048 0.134 1.00 0.42 O ATOM 234 CB GLN A 12 -8.175 0.893 2.528 1.00 0.52 C ATOM 235 CG GLN A 12 -6.866 0.272 2.988 1.00 0.61 C ATOM 236 CD GLN A 12 -7.154 -0.658 4.156 1.00 0.88 C ATOM 237 OE1 GLN A 12 -7.557 -0.215 5.224 1.00 2.05 O ATOM 238 NE2 GLN A 12 -6.980 -1.960 3.960 1.00 1.67 N ATOM 0 H GLN A 12 -10.054 2.085 1.735 1.00 0.52 H new ATOM 0 HA GLN A 12 -7.414 2.847 2.020 1.00 0.47 H new ATOM 0 HB2 GLN A 12 -8.725 1.250 3.399 1.00 0.52 H new ATOM 0 HB3 GLN A 12 -8.788 0.124 2.058 1.00 0.52 H new ATOM 0 HG2 GLN A 12 -6.401 -0.280 2.171 1.00 0.61 H new ATOM 0 HG3 GLN A 12 -6.163 1.049 3.288 1.00 0.61 H new ATOM 0 HE21 GLN A 12 -6.643 -2.300 3.059 1.00 1.67 H new ATOM 0 HE22 GLN A 12 -7.184 -2.620 4.710 1.00 1.67 H new ATOM 247 N THR A 13 -7.803 0.808 -0.540 1.00 0.46 N ATOM 248 CA THR A 13 -7.170 0.403 -1.780 1.00 0.48 C ATOM 249 C THR A 13 -6.849 1.629 -2.647 1.00 0.52 C ATOM 250 O THR A 13 -5.734 1.723 -3.139 1.00 0.54 O ATOM 251 CB THR A 13 -8.002 -0.642 -2.534 1.00 0.57 C ATOM 252 OG1 THR A 13 -8.667 -1.527 -1.663 1.00 0.84 O ATOM 253 CG2 THR A 13 -7.075 -1.528 -3.365 1.00 1.04 C ATOM 0 H THR A 13 -8.733 0.417 -0.390 1.00 0.46 H new ATOM 0 HA THR A 13 -6.226 -0.083 -1.534 1.00 0.48 H new ATOM 0 HB THR A 13 -8.720 -0.083 -3.134 1.00 0.57 H new ATOM 0 HG1 THR A 13 -9.371 -1.045 -1.181 1.00 0.84 H new ATOM 0 HG21 THR A 13 -7.666 -2.271 -3.901 1.00 1.04 H new ATOM 0 HG22 THR A 13 -6.529 -0.913 -4.081 1.00 1.04 H new ATOM 0 HG23 THR A 13 -6.368 -2.033 -2.707 1.00 1.04 H new ATOM 261 N LEU A 14 -7.785 2.576 -2.818 1.00 0.56 N ATOM 262 CA LEU A 14 -7.555 3.833 -3.526 1.00 0.61 C ATOM 263 C LEU A 14 -6.331 4.572 -2.995 1.00 0.56 C ATOM 264 O LEU A 14 -5.466 4.931 -3.791 1.00 0.56 O ATOM 265 CB LEU A 14 -8.785 4.759 -3.476 1.00 0.68 C ATOM 266 CG LEU A 14 -9.546 4.802 -4.806 1.00 0.88 C ATOM 267 CD1 LEU A 14 -10.584 3.683 -4.859 1.00 1.01 C ATOM 268 CD2 LEU A 14 -10.232 6.161 -4.961 1.00 0.94 C ATOM 0 H LEU A 14 -8.736 2.483 -2.460 1.00 0.56 H new ATOM 0 HA LEU A 14 -7.371 3.562 -4.566 1.00 0.61 H new ATOM 0 HB2 LEU A 14 -9.458 4.421 -2.688 1.00 0.68 H new ATOM 0 HB3 LEU A 14 -8.466 5.767 -3.212 1.00 0.68 H new ATOM 0 HG LEU A 14 -8.840 4.660 -5.624 1.00 0.88 H new ATOM 0 HD11 LEU A 14 -11.117 3.726 -5.809 1.00 1.01 H new ATOM 0 HD12 LEU A 14 -10.084 2.719 -4.766 1.00 1.01 H new ATOM 0 HD13 LEU A 14 -11.293 3.805 -4.040 1.00 1.01 H new ATOM 0 HD21 LEU A 14 -10.773 6.190 -5.907 1.00 0.94 H new ATOM 0 HD22 LEU A 14 -10.931 6.311 -4.139 1.00 0.94 H new ATOM 0 HD23 LEU A 14 -9.481 6.951 -4.948 1.00 0.94 H new ATOM 280 N GLU A 15 -6.247 4.845 -1.688 1.00 0.55 N ATOM 281 CA GLU A 15 -5.066 5.516 -1.164 1.00 0.58 C ATOM 282 C GLU A 15 -3.829 4.688 -1.468 1.00 0.53 C ATOM 283 O GLU A 15 -2.842 5.241 -1.940 1.00 0.58 O ATOM 284 CB GLU A 15 -5.152 5.791 0.337 1.00 0.69 C ATOM 285 CG GLU A 15 -6.051 7.000 0.638 1.00 1.06 C ATOM 286 CD GLU A 15 -7.510 6.695 0.393 1.00 1.62 C ATOM 287 OE1 GLU A 15 -8.020 5.852 1.154 1.00 2.75 O ATOM 288 OE2 GLU A 15 -8.071 7.312 -0.540 1.00 2.80 O ATOM 0 H GLU A 15 -6.962 4.618 -0.997 1.00 0.55 H new ATOM 0 HA GLU A 15 -5.004 6.485 -1.659 1.00 0.58 H new ATOM 0 HB2 GLU A 15 -5.542 4.910 0.847 1.00 0.69 H new ATOM 0 HB3 GLU A 15 -4.153 5.972 0.733 1.00 0.69 H new ATOM 0 HG2 GLU A 15 -5.914 7.305 1.675 1.00 1.06 H new ATOM 0 HG3 GLU A 15 -5.747 7.842 0.016 1.00 1.06 H new ATOM 295 N LEU A 16 -3.890 3.370 -1.254 1.00 0.48 N ATOM 296 CA LEU A 16 -2.716 2.546 -1.430 1.00 0.48 C ATOM 297 C LEU A 16 -2.255 2.625 -2.883 1.00 0.55 C ATOM 298 O LEU A 16 -1.074 2.812 -3.170 1.00 0.55 O ATOM 299 CB LEU A 16 -3.002 1.119 -0.948 1.00 0.46 C ATOM 300 CG LEU A 16 -2.673 0.872 0.530 1.00 0.47 C ATOM 301 CD1 LEU A 16 -3.139 -0.522 0.949 1.00 0.50 C ATOM 302 CD2 LEU A 16 -1.188 1.026 0.851 1.00 0.53 C ATOM 0 H LEU A 16 -4.729 2.868 -0.964 1.00 0.48 H new ATOM 0 HA LEU A 16 -1.891 2.912 -0.819 1.00 0.48 H new ATOM 0 HB2 LEU A 16 -4.056 0.896 -1.115 1.00 0.46 H new ATOM 0 HB3 LEU A 16 -2.428 0.421 -1.557 1.00 0.46 H new ATOM 0 HG LEU A 16 -3.206 1.637 1.094 1.00 0.47 H new ATOM 0 HD11 LEU A 16 -2.900 -0.685 2.000 1.00 0.50 H new ATOM 0 HD12 LEU A 16 -4.216 -0.604 0.805 1.00 0.50 H new ATOM 0 HD13 LEU A 16 -2.634 -1.273 0.341 1.00 0.50 H new ATOM 0 HD21 LEU A 16 -1.024 0.838 1.912 1.00 0.53 H new ATOM 0 HD22 LEU A 16 -0.613 0.311 0.263 1.00 0.53 H new ATOM 0 HD23 LEU A 16 -0.866 2.039 0.608 1.00 0.53 H new ATOM 314 N GLU A 17 -3.208 2.561 -3.810 1.00 0.61 N ATOM 315 CA GLU A 17 -2.992 2.846 -5.210 1.00 0.60 C ATOM 316 C GLU A 17 -2.397 4.249 -5.387 1.00 0.59 C ATOM 317 O GLU A 17 -1.433 4.386 -6.128 1.00 0.56 O ATOM 318 CB GLU A 17 -4.286 2.588 -6.019 1.00 0.65 C ATOM 319 CG GLU A 17 -4.248 1.260 -6.814 1.00 0.85 C ATOM 320 CD GLU A 17 -5.277 0.178 -6.470 1.00 2.46 C ATOM 321 OE1 GLU A 17 -6.434 0.495 -6.103 1.00 3.20 O ATOM 322 OE2 GLU A 17 -4.884 -0.994 -6.684 1.00 3.82 O ATOM 0 H GLU A 17 -4.171 2.303 -3.595 1.00 0.61 H new ATOM 0 HA GLU A 17 -2.249 2.162 -5.621 1.00 0.60 H new ATOM 0 HB2 GLU A 17 -5.137 2.573 -5.338 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -4.446 3.415 -6.711 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -4.360 1.502 -7.871 1.00 0.85 H new ATOM 0 HG3 GLU A 17 -3.256 0.827 -6.690 1.00 0.85 H new ATOM 329 N LYS A 18 -2.908 5.284 -4.718 1.00 0.67 N ATOM 330 CA LYS A 18 -2.384 6.639 -4.847 1.00 0.67 C ATOM 331 C LYS A 18 -0.920 6.728 -4.400 1.00 0.63 C ATOM 332 O LYS A 18 -0.063 7.110 -5.197 1.00 0.64 O ATOM 333 CB LYS A 18 -3.282 7.658 -4.122 1.00 0.73 C ATOM 334 CG LYS A 18 -2.847 9.098 -4.457 1.00 0.81 C ATOM 335 CD LYS A 18 -4.006 10.007 -4.895 1.00 1.59 C ATOM 336 CE LYS A 18 -4.777 10.651 -3.732 1.00 2.25 C ATOM 337 NZ LYS A 18 -5.510 9.671 -2.900 1.00 3.39 N ATOM 0 H LYS A 18 -3.695 5.204 -4.074 1.00 0.67 H new ATOM 0 HA LYS A 18 -2.399 6.899 -5.905 1.00 0.67 H new ATOM 0 HB2 LYS A 18 -4.321 7.509 -4.415 1.00 0.73 H new ATOM 0 HB3 LYS A 18 -3.228 7.497 -3.045 1.00 0.73 H new ATOM 0 HG2 LYS A 18 -2.364 9.535 -3.583 1.00 0.81 H new ATOM 0 HG3 LYS A 18 -2.101 9.067 -5.251 1.00 0.81 H new ATOM 0 HD2 LYS A 18 -3.612 10.796 -5.536 1.00 1.59 H new ATOM 0 HD3 LYS A 18 -4.702 9.424 -5.499 1.00 1.59 H new ATOM 0 HE2 LYS A 18 -4.078 11.200 -3.102 1.00 2.25 H new ATOM 0 HE3 LYS A 18 -5.484 11.378 -4.132 1.00 2.25 H new ATOM 0 HZ1 LYS A 18 -6.089 10.175 -2.198 1.00 3.39 H new ATOM 0 HZ2 LYS A 18 -6.127 9.093 -3.506 1.00 3.39 H new ATOM 0 HZ3 LYS A 18 -4.831 9.055 -2.410 1.00 3.39 H new ATOM 351 N GLU A 19 -0.609 6.408 -3.141 1.00 0.69 N ATOM 352 CA GLU A 19 0.766 6.469 -2.659 1.00 0.73 C ATOM 353 C GLU A 19 1.681 5.554 -3.478 1.00 0.71 C ATOM 354 O GLU A 19 2.814 5.933 -3.757 1.00 0.80 O ATOM 355 CB GLU A 19 0.863 6.234 -1.147 1.00 1.01 C ATOM 356 CG GLU A 19 0.190 4.933 -0.684 1.00 1.66 C ATOM 357 CD GLU A 19 -0.776 5.110 0.485 1.00 2.29 C ATOM 358 OE1 GLU A 19 -1.331 6.219 0.634 1.00 2.85 O ATOM 359 OE2 GLU A 19 -0.949 4.106 1.207 1.00 3.34 O ATOM 0 H GLU A 19 -1.289 6.106 -2.443 1.00 0.69 H new ATOM 0 HA GLU A 19 1.128 7.485 -2.814 1.00 0.73 H new ATOM 0 HB2 GLU A 19 1.914 6.213 -0.857 1.00 1.01 H new ATOM 0 HB3 GLU A 19 0.406 7.075 -0.627 1.00 1.01 H new ATOM 0 HG2 GLU A 19 -0.350 4.498 -1.525 1.00 1.66 H new ATOM 0 HG3 GLU A 19 0.963 4.219 -0.398 1.00 1.66 H new ATOM 366 N PHE A 20 1.194 4.393 -3.919 1.00 0.66 N ATOM 367 CA PHE A 20 1.936 3.516 -4.818 1.00 0.66 C ATOM 368 C PHE A 20 2.190 4.187 -6.179 1.00 0.60 C ATOM 369 O PHE A 20 3.295 4.126 -6.717 1.00 0.61 O ATOM 370 CB PHE A 20 1.168 2.198 -4.952 1.00 0.76 C ATOM 371 CG PHE A 20 1.860 1.123 -5.758 1.00 0.92 C ATOM 372 CD1 PHE A 20 1.854 1.189 -7.160 1.00 1.39 C ATOM 373 CD2 PHE A 20 2.469 0.033 -5.111 1.00 2.73 C ATOM 374 CE1 PHE A 20 2.459 0.170 -7.904 1.00 1.34 C ATOM 375 CE2 PHE A 20 3.083 -0.983 -5.862 1.00 2.89 C ATOM 376 CZ PHE A 20 3.012 -0.949 -7.265 1.00 1.30 C ATOM 0 H PHE A 20 0.274 4.037 -3.661 1.00 0.66 H new ATOM 0 HA PHE A 20 2.922 3.310 -4.403 1.00 0.66 H new ATOM 0 HB2 PHE A 20 0.971 1.809 -3.953 1.00 0.76 H new ATOM 0 HB3 PHE A 20 0.201 2.406 -5.410 1.00 0.76 H new ATOM 0 HD1 PHE A 20 1.385 2.022 -7.662 1.00 1.39 H new ATOM 0 HD2 PHE A 20 2.465 -0.023 -4.032 1.00 2.73 H new ATOM 0 HE1 PHE A 20 2.500 0.246 -8.981 1.00 1.34 H new ATOM 0 HE2 PHE A 20 3.607 -1.786 -5.364 1.00 2.89 H new ATOM 0 HZ PHE A 20 3.381 -1.780 -7.848 1.00 1.30 H new ATOM 386 N HIS A 21 1.166 4.821 -6.759 1.00 0.59 N ATOM 387 CA HIS A 21 1.275 5.565 -8.010 1.00 0.63 C ATOM 388 C HIS A 21 2.118 6.828 -7.829 1.00 0.54 C ATOM 389 O HIS A 21 2.662 7.331 -8.809 1.00 0.57 O ATOM 390 CB HIS A 21 -0.110 5.880 -8.600 1.00 0.74 C ATOM 391 CG HIS A 21 -0.704 4.711 -9.350 1.00 2.36 C ATOM 392 ND1 HIS A 21 -0.158 4.139 -10.478 1.00 3.42 N ATOM 393 CD2 HIS A 21 -1.879 4.056 -9.084 1.00 3.82 C ATOM 394 CE1 HIS A 21 -0.978 3.150 -10.868 1.00 4.94 C ATOM 395 NE2 HIS A 21 -2.023 3.036 -10.032 1.00 5.32 N ATOM 0 H HIS A 21 0.226 4.830 -6.364 1.00 0.59 H new ATOM 0 HA HIS A 21 1.791 4.931 -8.731 1.00 0.63 H new ATOM 0 HB2 HIS A 21 -0.785 6.171 -7.796 1.00 0.74 H new ATOM 0 HB3 HIS A 21 -0.028 6.734 -9.272 1.00 0.74 H new ATOM 0 HD1 HIS A 21 0.711 4.416 -10.934 1.00 3.42 H new ATOM 0 HD2 HIS A 21 -2.570 4.286 -8.286 1.00 3.82 H new ATOM 0 HE1 HIS A 21 -0.819 2.529 -11.737 1.00 4.94 H new ATOM 403 N PHE A 22 2.299 7.291 -6.588 1.00 0.57 N ATOM 404 CA PHE A 22 3.215 8.384 -6.309 1.00 0.66 C ATOM 405 C PHE A 22 4.622 7.813 -6.255 1.00 0.71 C ATOM 406 O PHE A 22 5.543 8.345 -6.871 1.00 0.91 O ATOM 407 CB PHE A 22 2.854 9.078 -4.987 1.00 0.81 C ATOM 408 CG PHE A 22 3.964 9.902 -4.349 1.00 0.98 C ATOM 409 CD1 PHE A 22 4.795 10.687 -5.179 1.00 2.17 C ATOM 410 CD2 PHE A 22 3.910 10.200 -2.974 1.00 1.31 C ATOM 411 CE1 PHE A 22 5.718 11.586 -4.625 1.00 2.32 C ATOM 412 CE2 PHE A 22 4.768 11.176 -2.429 1.00 1.33 C ATOM 413 CZ PHE A 22 5.713 11.821 -3.242 1.00 1.29 C ATOM 0 H PHE A 22 1.820 6.922 -5.766 1.00 0.57 H new ATOM 0 HA PHE A 22 3.147 9.138 -7.094 1.00 0.66 H new ATOM 0 HB2 PHE A 22 1.998 9.729 -5.162 1.00 0.81 H new ATOM 0 HB3 PHE A 22 2.535 8.318 -4.274 1.00 0.81 H new ATOM 0 HD1 PHE A 22 4.719 10.594 -6.252 1.00 2.17 H new ATOM 0 HD2 PHE A 22 3.210 9.680 -2.336 1.00 1.31 H new ATOM 0 HE1 PHE A 22 6.429 12.095 -5.260 1.00 2.32 H new ATOM 0 HE2 PHE A 22 4.698 11.429 -1.381 1.00 1.33 H new ATOM 0 HZ PHE A 22 6.434 12.496 -2.804 1.00 1.29 H new ATOM 423 N ASN A 23 4.787 6.742 -5.495 1.00 0.71 N ATOM 424 CA ASN A 23 6.078 6.270 -5.081 1.00 0.76 C ATOM 425 C ASN A 23 6.082 4.760 -5.188 1.00 0.79 C ATOM 426 O ASN A 23 5.292 4.088 -4.530 1.00 0.82 O ATOM 427 CB ASN A 23 6.318 6.727 -3.635 1.00 0.80 C ATOM 428 CG ASN A 23 7.555 7.607 -3.547 1.00 2.08 C ATOM 429 OD1 ASN A 23 8.670 7.109 -3.427 1.00 3.24 O ATOM 430 ND2 ASN A 23 7.375 8.922 -3.625 1.00 2.70 N ATOM 0 H ASN A 23 4.012 6.176 -5.149 1.00 0.71 H new ATOM 0 HA ASN A 23 6.875 6.669 -5.708 1.00 0.76 H new ATOM 0 HB2 ASN A 23 5.449 7.276 -3.273 1.00 0.80 H new ATOM 0 HB3 ASN A 23 6.438 5.857 -2.989 1.00 0.80 H new ATOM 0 HD21 ASN A 23 8.178 9.550 -3.585 1.00 2.70 H new ATOM 0 HD22 ASN A 23 6.434 9.303 -3.724 1.00 2.70 H new ATOM 437 N ARG A 24 7.059 4.219 -5.917 1.00 0.86 N ATOM 438 CA ARG A 24 7.261 2.784 -5.945 1.00 0.91 C ATOM 439 C ARG A 24 8.027 2.249 -4.733 1.00 0.88 C ATOM 440 O ARG A 24 8.230 1.034 -4.699 1.00 1.09 O ATOM 441 CB ARG A 24 7.863 2.333 -7.287 1.00 1.00 C ATOM 442 CG ARG A 24 6.774 2.212 -8.362 1.00 1.30 C ATOM 443 CD ARG A 24 5.742 1.103 -8.084 1.00 2.31 C ATOM 444 NE ARG A 24 5.923 -0.057 -8.961 1.00 3.21 N ATOM 445 CZ ARG A 24 6.603 -1.172 -8.661 1.00 4.73 C ATOM 446 NH1 ARG A 24 7.340 -1.241 -7.545 1.00 5.37 N ATOM 447 NH2 ARG A 24 6.533 -2.222 -9.490 1.00 6.06 N ATOM 0 H ARG A 24 7.713 4.753 -6.488 1.00 0.86 H new ATOM 0 HA ARG A 24 6.274 2.328 -5.865 1.00 0.91 H new ATOM 0 HB2 ARG A 24 8.620 3.048 -7.609 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.364 1.373 -7.161 1.00 1.00 H new ATOM 0 HG2 ARG A 24 6.253 3.166 -8.447 1.00 1.30 H new ATOM 0 HG3 ARG A 24 7.248 2.021 -9.325 1.00 1.30 H new ATOM 0 HD2 ARG A 24 5.824 0.786 -7.044 1.00 2.31 H new ATOM 0 HD3 ARG A 24 4.737 1.503 -8.217 1.00 2.31 H new ATOM 0 HE ARG A 24 5.492 -0.012 -9.884 1.00 3.21 H new ATOM 0 HH11 ARG A 24 7.387 -0.440 -6.915 1.00 5.37 H new ATOM 0 HH12 ARG A 24 7.854 -2.094 -7.325 1.00 5.37 H new ATOM 0 HH21 ARG A 24 5.967 -2.166 -10.337 1.00 6.06 H new ATOM 0 HH22 ARG A 24 7.045 -3.077 -9.274 1.00 6.06 H new ATOM 461 N TYR A 25 8.346 3.069 -3.711 1.00 0.67 N ATOM 462 CA TYR A 25 8.769 2.542 -2.413 1.00 0.58 C ATOM 463 C TYR A 25 8.198 3.417 -1.309 1.00 0.53 C ATOM 464 O TYR A 25 7.929 4.592 -1.534 1.00 0.57 O ATOM 465 CB TYR A 25 10.301 2.486 -2.289 1.00 0.80 C ATOM 466 CG TYR A 25 10.920 1.184 -2.760 1.00 1.01 C ATOM 467 CD1 TYR A 25 11.066 0.974 -4.145 1.00 1.48 C ATOM 468 CD2 TYR A 25 11.422 0.231 -1.857 1.00 2.30 C ATOM 469 CE1 TYR A 25 11.543 -0.253 -4.630 1.00 1.55 C ATOM 470 CE2 TYR A 25 11.990 -0.960 -2.345 1.00 2.54 C ATOM 471 CZ TYR A 25 12.016 -1.217 -3.728 1.00 1.55 C ATOM 472 OH TYR A 25 12.493 -2.403 -4.202 1.00 1.88 O ATOM 0 H TYR A 25 8.317 4.087 -3.765 1.00 0.67 H new ATOM 0 HA TYR A 25 8.393 1.523 -2.322 1.00 0.58 H new ATOM 0 HB2 TYR A 25 10.730 3.307 -2.863 1.00 0.80 H new ATOM 0 HB3 TYR A 25 10.575 2.649 -1.247 1.00 0.80 H new ATOM 0 HD1 TYR A 25 10.809 1.762 -4.838 1.00 1.48 H new ATOM 0 HD2 TYR A 25 11.372 0.412 -0.793 1.00 2.30 H new ATOM 0 HE1 TYR A 25 11.546 -0.454 -5.691 1.00 1.55 H new ATOM 0 HE2 TYR A 25 12.407 -1.679 -1.656 1.00 2.54 H new ATOM 0 HH TYR A 25 12.784 -2.962 -3.451 1.00 1.88 H new ATOM 482 N LEU A 26 8.054 2.841 -0.112 1.00 0.60 N ATOM 483 CA LEU A 26 7.723 3.571 1.096 1.00 0.68 C ATOM 484 C LEU A 26 8.750 3.243 2.181 1.00 0.77 C ATOM 485 O LEU A 26 9.117 2.075 2.371 1.00 0.95 O ATOM 486 CB LEU A 26 6.308 3.212 1.581 1.00 0.83 C ATOM 487 CG LEU A 26 5.152 3.743 0.713 1.00 0.94 C ATOM 488 CD1 LEU A 26 3.834 3.461 1.445 1.00 1.24 C ATOM 489 CD2 LEU A 26 5.262 5.249 0.446 1.00 1.05 C ATOM 0 H LEU A 26 8.168 1.838 0.038 1.00 0.60 H new ATOM 0 HA LEU A 26 7.746 4.639 0.881 1.00 0.68 H new ATOM 0 HB2 LEU A 26 6.227 2.126 1.637 1.00 0.83 H new ATOM 0 HB3 LEU A 26 6.183 3.594 2.594 1.00 0.83 H new ATOM 0 HG LEU A 26 5.193 3.238 -0.252 1.00 0.94 H new ATOM 0 HD11 LEU A 26 3.000 3.829 0.848 1.00 1.24 H new ATOM 0 HD12 LEU A 26 3.725 2.387 1.597 1.00 1.24 H new ATOM 0 HD13 LEU A 26 3.839 3.966 2.411 1.00 1.24 H new ATOM 0 HD21 LEU A 26 4.423 5.572 -0.170 1.00 1.05 H new ATOM 0 HD22 LEU A 26 5.246 5.789 1.393 1.00 1.05 H new ATOM 0 HD23 LEU A 26 6.196 5.459 -0.075 1.00 1.05 H new ATOM 501 N THR A 27 9.076 4.270 2.972 1.00 0.95 N ATOM 502 CA THR A 27 9.883 4.222 4.175 1.00 1.14 C ATOM 503 C THR A 27 9.053 3.725 5.365 1.00 1.06 C ATOM 504 O THR A 27 7.833 3.881 5.411 1.00 1.04 O ATOM 505 CB THR A 27 10.402 5.642 4.426 1.00 1.35 C ATOM 506 OG1 THR A 27 9.324 6.544 4.267 1.00 1.42 O ATOM 507 CG2 THR A 27 11.494 6.008 3.416 1.00 1.48 C ATOM 0 H THR A 27 8.757 5.217 2.767 1.00 0.95 H new ATOM 0 HA THR A 27 10.714 3.527 4.055 1.00 1.14 H new ATOM 0 HB THR A 27 10.819 5.696 5.432 1.00 1.35 H new ATOM 0 HG1 THR A 27 9.637 7.459 4.426 1.00 1.42 H new ATOM 0 HG21 THR A 27 11.848 7.020 3.613 1.00 1.48 H new ATOM 0 HG22 THR A 27 12.325 5.309 3.509 1.00 1.48 H new ATOM 0 HG23 THR A 27 11.088 5.956 2.406 1.00 1.48 H new ATOM 515 N ARG A 28 9.732 3.031 6.289 1.00 0.98 N ATOM 516 CA ARG A 28 9.138 2.314 7.414 1.00 0.81 C ATOM 517 C ARG A 28 8.082 3.174 8.103 1.00 0.66 C ATOM 518 O ARG A 28 6.917 2.788 8.178 1.00 0.58 O ATOM 519 CB ARG A 28 10.260 1.871 8.373 1.00 0.89 C ATOM 520 CG ARG A 28 9.771 1.066 9.591 1.00 0.90 C ATOM 521 CD ARG A 28 9.624 1.913 10.869 1.00 1.87 C ATOM 522 NE ARG A 28 10.911 2.477 11.318 1.00 2.51 N ATOM 523 CZ ARG A 28 11.859 1.823 12.014 1.00 2.64 C ATOM 524 NH1 ARG A 28 11.671 0.547 12.369 1.00 2.79 N ATOM 525 NH2 ARG A 28 12.994 2.449 12.346 1.00 4.01 N ATOM 0 H ARG A 28 10.749 2.954 6.268 1.00 0.98 H new ATOM 0 HA ARG A 28 8.622 1.421 7.061 1.00 0.81 H new ATOM 0 HB2 ARG A 28 10.979 1.268 7.818 1.00 0.89 H new ATOM 0 HB3 ARG A 28 10.791 2.755 8.726 1.00 0.89 H new ATOM 0 HG2 ARG A 28 8.809 0.611 9.354 1.00 0.90 H new ATOM 0 HG3 ARG A 28 10.470 0.252 9.783 1.00 0.90 H new ATOM 0 HD2 ARG A 28 8.919 2.724 10.686 1.00 1.87 H new ATOM 0 HD3 ARG A 28 9.203 1.297 11.664 1.00 1.87 H new ATOM 0 HE ARG A 28 11.099 3.451 11.079 1.00 2.51 H new ATOM 0 HH11 ARG A 28 10.808 0.068 12.112 1.00 2.79 H new ATOM 0 HH12 ARG A 28 12.391 0.053 12.897 1.00 2.79 H new ATOM 0 HH21 ARG A 28 13.140 3.421 12.072 1.00 4.01 H new ATOM 0 HH22 ARG A 28 13.714 1.955 12.874 1.00 4.01 H new ATOM 539 N ARG A 29 8.496 4.356 8.570 1.00 0.75 N ATOM 540 CA ARG A 29 7.597 5.301 9.218 1.00 0.81 C ATOM 541 C ARG A 29 6.338 5.505 8.379 1.00 0.75 C ATOM 542 O ARG A 29 5.241 5.498 8.923 1.00 0.75 O ATOM 543 CB ARG A 29 8.316 6.637 9.486 1.00 1.06 C ATOM 544 CG ARG A 29 7.362 7.795 9.837 1.00 1.60 C ATOM 545 CD ARG A 29 6.493 7.531 11.077 1.00 2.70 C ATOM 546 NE ARG A 29 5.296 8.389 11.069 1.00 4.27 N ATOM 547 CZ ARG A 29 4.259 8.268 11.913 1.00 5.65 C ATOM 548 NH1 ARG A 29 4.307 7.370 12.905 1.00 5.95 N ATOM 549 NH2 ARG A 29 3.182 9.046 11.765 1.00 7.26 N ATOM 0 H ARG A 29 9.462 4.679 8.507 1.00 0.75 H new ATOM 0 HA ARG A 29 7.293 4.888 10.180 1.00 0.81 H new ATOM 0 HB2 ARG A 29 9.024 6.501 10.304 1.00 1.06 H new ATOM 0 HB3 ARG A 29 8.896 6.910 8.605 1.00 1.06 H new ATOM 0 HG2 ARG A 29 7.949 8.699 10.002 1.00 1.60 H new ATOM 0 HG3 ARG A 29 6.712 7.988 8.984 1.00 1.60 H new ATOM 0 HD2 ARG A 29 6.195 6.483 11.101 1.00 2.70 H new ATOM 0 HD3 ARG A 29 7.074 7.718 11.980 1.00 2.70 H new ATOM 0 HE ARG A 29 5.252 9.131 10.370 1.00 4.27 H new ATOM 0 HH11 ARG A 29 5.131 6.779 13.019 1.00 5.95 H new ATOM 0 HH12 ARG A 29 3.520 7.277 13.547 1.00 5.95 H new ATOM 0 HH21 ARG A 29 3.148 9.732 11.011 1.00 7.26 H new ATOM 0 HH22 ARG A 29 2.394 8.954 12.406 1.00 7.26 H new ATOM 563 N ARG A 30 6.497 5.691 7.070 1.00 0.76 N ATOM 564 CA ARG A 30 5.391 5.945 6.165 1.00 0.73 C ATOM 565 C ARG A 30 4.442 4.750 6.145 1.00 0.63 C ATOM 566 O ARG A 30 3.230 4.885 6.286 1.00 0.69 O ATOM 567 CB ARG A 30 5.946 6.192 4.764 1.00 0.73 C ATOM 568 CG ARG A 30 4.969 7.032 3.955 1.00 1.03 C ATOM 569 CD ARG A 30 5.300 8.517 4.098 1.00 1.08 C ATOM 570 NE ARG A 30 4.555 9.269 3.087 1.00 1.85 N ATOM 571 CZ ARG A 30 4.928 9.342 1.795 1.00 2.52 C ATOM 572 NH1 ARG A 30 6.100 8.817 1.407 1.00 3.37 N ATOM 573 NH2 ARG A 30 4.135 9.910 0.884 1.00 3.21 N ATOM 0 H ARG A 30 7.407 5.668 6.609 1.00 0.76 H new ATOM 0 HA ARG A 30 4.837 6.821 6.503 1.00 0.73 H new ATOM 0 HB2 ARG A 30 6.907 6.701 4.830 1.00 0.73 H new ATOM 0 HB3 ARG A 30 6.123 5.241 4.262 1.00 0.73 H new ATOM 0 HG2 ARG A 30 5.013 6.742 2.905 1.00 1.03 H new ATOM 0 HG3 ARG A 30 3.950 6.845 4.295 1.00 1.03 H new ATOM 0 HD2 ARG A 30 5.038 8.867 5.097 1.00 1.08 H new ATOM 0 HD3 ARG A 30 6.371 8.678 3.974 1.00 1.08 H new ATOM 0 HE ARG A 30 3.710 9.763 3.376 1.00 1.85 H new ATOM 0 HH11 ARG A 30 6.707 8.364 2.090 1.00 3.37 H new ATOM 0 HH12 ARG A 30 6.384 8.871 0.429 1.00 3.37 H new ATOM 0 HH21 ARG A 30 3.233 10.296 1.163 1.00 3.21 H new ATOM 0 HH22 ARG A 30 4.431 9.958 -0.091 1.00 3.21 H new ATOM 587 N ARG A 31 5.008 3.558 5.966 1.00 0.53 N ATOM 588 CA ARG A 31 4.236 2.328 5.927 1.00 0.49 C ATOM 589 C ARG A 31 3.395 2.212 7.209 1.00 0.55 C ATOM 590 O ARG A 31 2.191 1.960 7.160 1.00 0.60 O ATOM 591 CB ARG A 31 5.200 1.151 5.709 1.00 0.49 C ATOM 592 CG ARG A 31 4.511 -0.029 5.019 1.00 0.59 C ATOM 593 CD ARG A 31 5.483 -1.194 4.810 1.00 0.86 C ATOM 594 NE ARG A 31 6.646 -0.743 4.033 1.00 1.68 N ATOM 595 CZ ARG A 31 7.816 -1.384 3.905 1.00 2.45 C ATOM 596 NH1 ARG A 31 7.975 -2.600 4.442 1.00 2.80 N ATOM 597 NH2 ARG A 31 8.827 -0.788 3.249 1.00 3.48 N ATOM 0 H ARG A 31 6.012 3.423 5.845 1.00 0.53 H new ATOM 0 HA ARG A 31 3.530 2.322 5.097 1.00 0.49 H new ATOM 0 HB2 ARG A 31 6.046 1.481 5.106 1.00 0.49 H new ATOM 0 HB3 ARG A 31 5.601 0.827 6.669 1.00 0.49 H new ATOM 0 HG2 ARG A 31 3.665 -0.362 5.620 1.00 0.59 H new ATOM 0 HG3 ARG A 31 4.112 0.292 4.057 1.00 0.59 H new ATOM 0 HD2 ARG A 31 5.808 -1.585 5.774 1.00 0.86 H new ATOM 0 HD3 ARG A 31 4.981 -2.009 4.289 1.00 0.86 H new ATOM 0 HE ARG A 31 6.554 0.146 3.542 1.00 1.68 H new ATOM 0 HH11 ARG A 31 7.206 -3.038 4.948 1.00 2.80 H new ATOM 0 HH12 ARG A 31 8.865 -3.088 4.345 1.00 2.80 H new ATOM 0 HH21 ARG A 31 8.700 0.144 2.854 1.00 3.48 H new ATOM 0 HH22 ARG A 31 9.721 -1.268 3.146 1.00 3.48 H new ATOM 611 N ILE A 32 4.023 2.460 8.363 1.00 0.58 N ATOM 612 CA ILE A 32 3.322 2.532 9.639 1.00 0.66 C ATOM 613 C ILE A 32 2.296 3.682 9.646 1.00 0.65 C ATOM 614 O ILE A 32 1.198 3.517 10.176 1.00 0.64 O ATOM 615 CB ILE A 32 4.336 2.588 10.805 1.00 0.75 C ATOM 616 CG1 ILE A 32 4.909 1.190 11.125 1.00 0.78 C ATOM 617 CG2 ILE A 32 3.690 3.084 12.104 1.00 0.92 C ATOM 618 CD1 ILE A 32 6.078 0.774 10.238 1.00 1.85 C ATOM 0 H ILE A 32 5.029 2.615 8.434 1.00 0.58 H new ATOM 0 HA ILE A 32 2.738 1.623 9.784 1.00 0.66 H new ATOM 0 HB ILE A 32 5.117 3.272 10.473 1.00 0.75 H new ATOM 0 HG12 ILE A 32 5.233 1.172 12.166 1.00 0.78 H new ATOM 0 HG13 ILE A 32 4.113 0.452 11.027 1.00 0.78 H new ATOM 0 HG21 ILE A 32 4.438 3.108 12.896 1.00 0.92 H new ATOM 0 HG22 ILE A 32 3.291 4.087 11.952 1.00 0.92 H new ATOM 0 HG23 ILE A 32 2.881 2.411 12.388 1.00 0.92 H new ATOM 0 HD11 ILE A 32 6.420 -0.219 10.529 1.00 1.85 H new ATOM 0 HD12 ILE A 32 5.756 0.756 9.197 1.00 1.85 H new ATOM 0 HD13 ILE A 32 6.894 1.487 10.353 1.00 1.85 H new ATOM 630 N GLU A 33 2.620 4.844 9.073 1.00 0.70 N ATOM 631 CA GLU A 33 1.698 5.974 9.025 1.00 0.74 C ATOM 632 C GLU A 33 0.389 5.536 8.380 1.00 0.78 C ATOM 633 O GLU A 33 -0.662 5.659 8.999 1.00 0.79 O ATOM 634 CB GLU A 33 2.342 7.240 8.414 1.00 0.84 C ATOM 635 CG GLU A 33 1.874 7.705 7.018 1.00 0.95 C ATOM 636 CD GLU A 33 2.721 8.851 6.472 1.00 1.16 C ATOM 637 OE1 GLU A 33 3.549 9.368 7.256 1.00 1.96 O ATOM 638 OE2 GLU A 33 2.571 9.165 5.267 1.00 1.93 O ATOM 0 H GLU A 33 3.523 5.024 8.633 1.00 0.70 H new ATOM 0 HA GLU A 33 1.454 6.288 10.040 1.00 0.74 H new ATOM 0 HB2 GLU A 33 2.179 8.063 9.109 1.00 0.84 H new ATOM 0 HB3 GLU A 33 3.418 7.073 8.364 1.00 0.84 H new ATOM 0 HG2 GLU A 33 1.915 6.864 6.325 1.00 0.95 H new ATOM 0 HG3 GLU A 33 0.832 8.021 7.074 1.00 0.95 H new ATOM 645 N ILE A 34 0.462 4.947 7.186 1.00 0.81 N ATOM 646 CA ILE A 34 -0.697 4.384 6.505 1.00 0.90 C ATOM 647 C ILE A 34 -1.334 3.294 7.371 1.00 0.83 C ATOM 648 O ILE A 34 -2.556 3.229 7.459 1.00 0.92 O ATOM 649 CB ILE A 34 -0.278 3.942 5.091 1.00 1.00 C ATOM 650 CG1 ILE A 34 -0.154 5.200 4.204 1.00 0.97 C ATOM 651 CG2 ILE A 34 -1.181 2.912 4.388 1.00 2.41 C ATOM 652 CD1 ILE A 34 1.098 5.138 3.331 1.00 2.19 C ATOM 0 H ILE A 34 1.333 4.848 6.664 1.00 0.81 H new ATOM 0 HA ILE A 34 -1.484 5.125 6.367 1.00 0.90 H new ATOM 0 HB ILE A 34 0.667 3.417 5.228 1.00 1.00 H new ATOM 0 HG12 ILE A 34 -1.037 5.291 3.572 1.00 0.97 H new ATOM 0 HG13 ILE A 34 -0.119 6.090 4.833 1.00 0.97 H new ATOM 0 HG21 ILE A 34 -0.776 2.686 3.402 1.00 2.41 H new ATOM 0 HG22 ILE A 34 -1.222 1.999 4.982 1.00 2.41 H new ATOM 0 HG23 ILE A 34 -2.186 3.321 4.282 1.00 2.41 H new ATOM 0 HD11 ILE A 34 1.159 6.037 2.718 1.00 2.19 H new ATOM 0 HD12 ILE A 34 1.981 5.072 3.966 1.00 2.19 H new ATOM 0 HD13 ILE A 34 1.048 4.261 2.686 1.00 2.19 H new ATOM 664 N ALA A 35 -0.544 2.459 8.052 1.00 0.71 N ATOM 665 CA ALA A 35 -1.110 1.432 8.922 1.00 0.71 C ATOM 666 C ALA A 35 -2.175 1.998 9.868 1.00 0.84 C ATOM 667 O ALA A 35 -3.277 1.456 9.919 1.00 0.93 O ATOM 668 CB ALA A 35 -0.009 0.669 9.666 1.00 0.62 C ATOM 0 H ALA A 35 0.475 2.475 8.017 1.00 0.71 H new ATOM 0 HA ALA A 35 -1.626 0.712 8.287 1.00 0.71 H new ATOM 0 HB1 ALA A 35 -0.460 -0.089 10.306 1.00 0.62 H new ATOM 0 HB2 ALA A 35 0.652 0.188 8.945 1.00 0.62 H new ATOM 0 HB3 ALA A 35 0.566 1.364 10.277 1.00 0.62 H new ATOM 674 N HIS A 36 -1.887 3.101 10.567 1.00 0.93 N ATOM 675 CA HIS A 36 -2.876 3.705 11.463 1.00 1.17 C ATOM 676 C HIS A 36 -3.818 4.639 10.713 1.00 1.03 C ATOM 677 O HIS A 36 -5.033 4.563 10.870 1.00 1.34 O ATOM 678 CB HIS A 36 -2.212 4.465 12.605 1.00 1.46 C ATOM 679 CG HIS A 36 -1.133 3.669 13.272 1.00 2.23 C ATOM 680 ND1 HIS A 36 -1.280 2.511 13.997 1.00 3.98 N ATOM 681 CD2 HIS A 36 0.197 3.903 13.109 1.00 2.83 C ATOM 682 CE1 HIS A 36 -0.044 2.074 14.296 1.00 5.03 C ATOM 683 NE2 HIS A 36 0.889 2.896 13.787 1.00 4.56 N ATOM 0 H HIS A 36 -0.991 3.587 10.531 1.00 0.93 H new ATOM 0 HA HIS A 36 -3.456 2.882 11.880 1.00 1.17 H new ATOM 0 HB2 HIS A 36 -1.790 5.394 12.222 1.00 1.46 H new ATOM 0 HB3 HIS A 36 -2.967 4.738 13.343 1.00 1.46 H new ATOM 0 HD1 HIS A 36 -2.160 2.067 14.259 1.00 3.98 H new ATOM 0 HD2 HIS A 36 0.638 4.719 12.556 1.00 2.83 H new ATOM 0 HE1 HIS A 36 0.170 1.183 14.868 1.00 5.03 H new ATOM 691 N ALA A 37 -3.240 5.556 9.933 1.00 0.69 N ATOM 692 CA ALA A 37 -3.966 6.600 9.228 1.00 0.50 C ATOM 693 C ALA A 37 -5.045 6.009 8.328 1.00 0.44 C ATOM 694 O ALA A 37 -6.075 6.642 8.106 1.00 0.65 O ATOM 695 CB ALA A 37 -2.994 7.480 8.434 1.00 0.57 C ATOM 0 H ALA A 37 -2.233 5.589 9.775 1.00 0.69 H new ATOM 0 HA ALA A 37 -4.468 7.228 9.964 1.00 0.50 H new ATOM 0 HB1 ALA A 37 -3.551 8.257 7.911 1.00 0.57 H new ATOM 0 HB2 ALA A 37 -2.281 7.942 9.117 1.00 0.57 H new ATOM 0 HB3 ALA A 37 -2.458 6.868 7.709 1.00 0.57 H new ATOM 701 N LEU A 38 -4.786 4.807 7.810 1.00 0.42 N ATOM 702 CA LEU A 38 -5.659 4.104 6.898 1.00 0.48 C ATOM 703 C LEU A 38 -6.433 3.005 7.629 1.00 0.64 C ATOM 704 O LEU A 38 -7.645 3.148 7.763 1.00 0.93 O ATOM 705 CB LEU A 38 -4.816 3.624 5.706 1.00 0.41 C ATOM 706 CG LEU A 38 -5.507 3.767 4.347 1.00 0.59 C ATOM 707 CD1 LEU A 38 -6.022 5.196 4.118 1.00 0.67 C ATOM 708 CD2 LEU A 38 -4.452 3.453 3.280 1.00 0.63 C ATOM 0 H LEU A 38 -3.934 4.289 8.027 1.00 0.42 H new ATOM 0 HA LEU A 38 -6.435 4.757 6.498 1.00 0.48 H new ATOM 0 HB2 LEU A 38 -3.882 4.186 5.687 1.00 0.41 H new ATOM 0 HB3 LEU A 38 -4.555 2.577 5.859 1.00 0.41 H new ATOM 0 HG LEU A 38 -6.363 3.094 4.302 1.00 0.59 H new ATOM 0 HD11 LEU A 38 -6.506 5.257 3.143 1.00 0.67 H new ATOM 0 HD12 LEU A 38 -6.741 5.453 4.896 1.00 0.67 H new ATOM 0 HD13 LEU A 38 -5.186 5.894 4.152 1.00 0.67 H new ATOM 0 HD21 LEU A 38 -4.898 3.542 2.290 1.00 0.63 H new ATOM 0 HD22 LEU A 38 -3.624 4.156 3.369 1.00 0.63 H new ATOM 0 HD23 LEU A 38 -4.082 2.437 3.421 1.00 0.63 H new ATOM 720 N SER A 39 -5.747 1.955 8.115 1.00 1.01 N ATOM 721 CA SER A 39 -6.250 0.796 8.881 1.00 1.23 C ATOM 722 C SER A 39 -5.669 -0.516 8.342 1.00 1.09 C ATOM 723 O SER A 39 -6.408 -1.370 7.858 1.00 1.36 O ATOM 724 CB SER A 39 -7.785 0.681 8.955 1.00 1.73 C ATOM 725 OG SER A 39 -8.309 1.664 9.827 1.00 1.97 O ATOM 0 H SER A 39 -4.740 1.888 7.970 1.00 1.01 H new ATOM 0 HA SER A 39 -5.907 0.977 9.900 1.00 1.23 H new ATOM 0 HB2 SER A 39 -8.214 0.802 7.960 1.00 1.73 H new ATOM 0 HB3 SER A 39 -8.066 -0.312 9.305 1.00 1.73 H new ATOM 0 HG SER A 39 -8.241 2.546 9.405 1.00 1.97 H new ATOM 731 N LEU A 40 -4.353 -0.708 8.464 1.00 0.75 N ATOM 732 CA LEU A 40 -3.661 -1.938 8.121 1.00 0.62 C ATOM 733 C LEU A 40 -2.499 -2.134 9.107 1.00 0.39 C ATOM 734 O LEU A 40 -2.470 -1.498 10.157 1.00 0.52 O ATOM 735 CB LEU A 40 -3.201 -1.847 6.657 1.00 0.69 C ATOM 736 CG LEU A 40 -4.280 -2.167 5.615 1.00 0.92 C ATOM 737 CD1 LEU A 40 -3.664 -2.100 4.208 1.00 1.29 C ATOM 738 CD2 LEU A 40 -4.925 -3.544 5.852 1.00 0.89 C ATOM 0 H LEU A 40 -3.726 0.016 8.816 1.00 0.75 H new ATOM 0 HA LEU A 40 -4.310 -2.810 8.204 1.00 0.62 H new ATOM 0 HB2 LEU A 40 -2.826 -0.840 6.472 1.00 0.69 H new ATOM 0 HB3 LEU A 40 -2.364 -2.530 6.512 1.00 0.69 H new ATOM 0 HG LEU A 40 -5.072 -1.424 5.710 1.00 0.92 H new ATOM 0 HD11 LEU A 40 -4.428 -2.327 3.465 1.00 1.29 H new ATOM 0 HD12 LEU A 40 -3.271 -1.099 4.030 1.00 1.29 H new ATOM 0 HD13 LEU A 40 -2.855 -2.826 4.130 1.00 1.29 H new ATOM 0 HD21 LEU A 40 -5.683 -3.727 5.090 1.00 0.89 H new ATOM 0 HD22 LEU A 40 -4.160 -4.319 5.796 1.00 0.89 H new ATOM 0 HD23 LEU A 40 -5.390 -3.563 6.838 1.00 0.89 H new ATOM 750 N THR A 41 -1.551 -3.017 8.782 1.00 0.64 N ATOM 751 CA THR A 41 -0.391 -3.374 9.589 1.00 0.69 C ATOM 752 C THR A 41 0.788 -3.555 8.631 1.00 0.64 C ATOM 753 O THR A 41 0.549 -3.917 7.482 1.00 0.65 O ATOM 754 CB THR A 41 -0.692 -4.674 10.362 1.00 0.87 C ATOM 755 OG1 THR A 41 -1.756 -5.405 9.780 1.00 1.01 O ATOM 756 CG2 THR A 41 -1.109 -4.358 11.797 1.00 1.31 C ATOM 0 H THR A 41 -1.578 -3.528 7.899 1.00 0.64 H new ATOM 0 HA THR A 41 -0.153 -2.602 10.321 1.00 0.69 H new ATOM 0 HB THR A 41 0.224 -5.264 10.332 1.00 0.87 H new ATOM 0 HG1 THR A 41 -1.395 -6.167 9.281 1.00 1.01 H new ATOM 0 HG21 THR A 41 -1.318 -5.287 12.328 1.00 1.31 H new ATOM 0 HG22 THR A 41 -0.303 -3.825 12.301 1.00 1.31 H new ATOM 0 HG23 THR A 41 -2.004 -3.737 11.787 1.00 1.31 H new ATOM 764 N GLU A 42 2.032 -3.327 9.085 1.00 0.69 N ATOM 765 CA GLU A 42 3.249 -3.393 8.263 1.00 0.71 C ATOM 766 C GLU A 42 3.178 -4.544 7.261 1.00 0.65 C ATOM 767 O GLU A 42 3.246 -4.317 6.055 1.00 0.57 O ATOM 768 CB GLU A 42 4.499 -3.512 9.158 1.00 0.84 C ATOM 769 CG GLU A 42 5.833 -3.261 8.424 1.00 2.38 C ATOM 770 CD GLU A 42 6.210 -4.319 7.389 1.00 3.81 C ATOM 771 OE1 GLU A 42 6.155 -5.527 7.699 1.00 4.45 O ATOM 772 OE2 GLU A 42 6.607 -3.939 6.261 1.00 5.10 O ATOM 0 H GLU A 42 2.222 -3.086 10.058 1.00 0.69 H new ATOM 0 HA GLU A 42 3.324 -2.467 7.693 1.00 0.71 H new ATOM 0 HB2 GLU A 42 4.411 -2.802 9.980 1.00 0.84 H new ATOM 0 HB3 GLU A 42 4.522 -4.509 9.599 1.00 0.84 H new ATOM 0 HG2 GLU A 42 5.781 -2.292 7.928 1.00 2.38 H new ATOM 0 HG3 GLU A 42 6.631 -3.198 9.164 1.00 2.38 H new ATOM 779 N ARG A 43 3.012 -5.769 7.766 1.00 0.74 N ATOM 780 CA ARG A 43 2.961 -6.952 6.925 1.00 0.75 C ATOM 781 C ARG A 43 1.862 -6.820 5.867 1.00 0.71 C ATOM 782 O ARG A 43 2.105 -7.114 4.706 1.00 0.72 O ATOM 783 CB ARG A 43 2.817 -8.228 7.771 1.00 0.85 C ATOM 784 CG ARG A 43 1.451 -8.315 8.459 1.00 1.69 C ATOM 785 CD ARG A 43 1.271 -9.565 9.318 1.00 2.38 C ATOM 786 NE ARG A 43 0.137 -9.359 10.237 1.00 3.78 N ATOM 787 CZ ARG A 43 -0.498 -10.302 10.950 1.00 4.87 C ATOM 788 NH1 ARG A 43 -0.197 -11.593 10.774 1.00 4.90 N ATOM 789 NH2 ARG A 43 -1.433 -9.942 11.838 1.00 6.38 N ATOM 0 H ARG A 43 2.911 -5.961 8.763 1.00 0.74 H new ATOM 0 HA ARG A 43 3.907 -7.038 6.391 1.00 0.75 H new ATOM 0 HB2 ARG A 43 2.958 -9.102 7.135 1.00 0.85 H new ATOM 0 HB3 ARG A 43 3.604 -8.253 8.525 1.00 0.85 H new ATOM 0 HG2 ARG A 43 1.313 -7.433 9.084 1.00 1.69 H new ATOM 0 HG3 ARG A 43 0.670 -8.292 7.699 1.00 1.69 H new ATOM 0 HD2 ARG A 43 1.089 -10.433 8.685 1.00 2.38 H new ATOM 0 HD3 ARG A 43 2.181 -9.767 9.883 1.00 2.38 H new ATOM 0 HE ARG A 43 -0.199 -8.402 10.342 1.00 3.78 H new ATOM 0 HH11 ARG A 43 0.516 -11.863 10.097 1.00 4.90 H new ATOM 0 HH12 ARG A 43 -0.681 -12.308 11.317 1.00 4.90 H new ATOM 0 HH21 ARG A 43 -1.659 -8.956 11.969 1.00 6.38 H new ATOM 0 HH22 ARG A 43 -1.919 -10.654 12.383 1.00 6.38 H new ATOM 803 N GLN A 44 0.663 -6.367 6.246 1.00 0.70 N ATOM 804 CA GLN A 44 -0.454 -6.240 5.321 1.00 0.70 C ATOM 805 C GLN A 44 -0.114 -5.211 4.247 1.00 0.69 C ATOM 806 O GLN A 44 -0.365 -5.441 3.067 1.00 0.64 O ATOM 807 CB GLN A 44 -1.745 -5.825 6.051 1.00 0.71 C ATOM 808 CG GLN A 44 -2.750 -6.968 6.257 1.00 0.86 C ATOM 809 CD GLN A 44 -2.609 -7.703 7.586 1.00 2.23 C ATOM 810 OE1 GLN A 44 -1.583 -7.636 8.259 1.00 3.70 O ATOM 811 NE2 GLN A 44 -3.670 -8.389 7.996 1.00 2.75 N ATOM 0 H GLN A 44 0.446 -6.080 7.200 1.00 0.70 H new ATOM 0 HA GLN A 44 -0.626 -7.213 4.861 1.00 0.70 H new ATOM 0 HB2 GLN A 44 -1.481 -5.409 7.023 1.00 0.71 H new ATOM 0 HB3 GLN A 44 -2.229 -5.029 5.485 1.00 0.71 H new ATOM 0 HG2 GLN A 44 -3.760 -6.564 6.185 1.00 0.86 H new ATOM 0 HG3 GLN A 44 -2.635 -7.686 5.445 1.00 0.86 H new ATOM 0 HE21 GLN A 44 -4.508 -8.427 7.416 1.00 2.75 H new ATOM 0 HE22 GLN A 44 -3.647 -8.878 8.891 1.00 2.75 H new ATOM 820 N ILE A 45 0.437 -4.068 4.660 1.00 0.76 N ATOM 821 CA ILE A 45 0.795 -3.004 3.737 1.00 0.73 C ATOM 822 C ILE A 45 1.819 -3.563 2.753 1.00 0.66 C ATOM 823 O ILE A 45 1.665 -3.421 1.543 1.00 0.63 O ATOM 824 CB ILE A 45 1.362 -1.776 4.476 1.00 0.83 C ATOM 825 CG1 ILE A 45 0.507 -1.327 5.680 1.00 1.39 C ATOM 826 CG2 ILE A 45 1.590 -0.649 3.454 1.00 0.56 C ATOM 827 CD1 ILE A 45 -0.246 -0.015 5.491 1.00 0.76 C ATOM 0 H ILE A 45 0.644 -3.860 5.637 1.00 0.76 H new ATOM 0 HA ILE A 45 -0.096 -2.665 3.209 1.00 0.73 H new ATOM 0 HB ILE A 45 2.315 -2.055 4.924 1.00 0.83 H new ATOM 0 HG12 ILE A 45 -0.215 -2.112 5.905 1.00 1.39 H new ATOM 0 HG13 ILE A 45 1.156 -1.232 6.550 1.00 1.39 H new ATOM 0 HG21 ILE A 45 1.991 0.228 3.963 1.00 0.56 H new ATOM 0 HG22 ILE A 45 2.297 -0.984 2.695 1.00 0.56 H new ATOM 0 HG23 ILE A 45 0.643 -0.391 2.979 1.00 0.56 H new ATOM 0 HD11 ILE A 45 -0.815 0.211 6.393 1.00 0.76 H new ATOM 0 HD12 ILE A 45 0.465 0.789 5.300 1.00 0.76 H new ATOM 0 HD13 ILE A 45 -0.927 -0.105 4.645 1.00 0.76 H new ATOM 839 N LYS A 46 2.860 -4.213 3.282 1.00 0.65 N ATOM 840 CA LYS A 46 3.912 -4.829 2.495 1.00 0.63 C ATOM 841 C LYS A 46 3.301 -5.813 1.491 1.00 0.56 C ATOM 842 O LYS A 46 3.562 -5.686 0.301 1.00 0.48 O ATOM 843 CB LYS A 46 4.950 -5.495 3.414 1.00 0.64 C ATOM 844 CG LYS A 46 6.232 -5.816 2.627 1.00 0.67 C ATOM 845 CD LYS A 46 6.984 -7.049 3.159 1.00 1.92 C ATOM 846 CE LYS A 46 8.019 -6.743 4.254 1.00 2.57 C ATOM 847 NZ LYS A 46 7.421 -6.375 5.555 1.00 3.53 N ATOM 0 H LYS A 46 2.990 -4.323 4.288 1.00 0.65 H new ATOM 0 HA LYS A 46 4.440 -4.064 1.925 1.00 0.63 H new ATOM 0 HB2 LYS A 46 5.184 -4.834 4.249 1.00 0.64 H new ATOM 0 HB3 LYS A 46 4.537 -6.410 3.838 1.00 0.64 H new ATOM 0 HG2 LYS A 46 5.975 -5.980 1.580 1.00 0.67 H new ATOM 0 HG3 LYS A 46 6.896 -4.952 2.661 1.00 0.67 H new ATOM 0 HD2 LYS A 46 6.257 -7.760 3.552 1.00 1.92 H new ATOM 0 HD3 LYS A 46 7.489 -7.538 2.326 1.00 1.92 H new ATOM 0 HE2 LYS A 46 8.657 -7.616 4.392 1.00 2.57 H new ATOM 0 HE3 LYS A 46 8.661 -5.929 3.917 1.00 2.57 H new ATOM 0 HZ1 LYS A 46 8.160 -6.365 6.286 1.00 3.53 H new ATOM 0 HZ2 LYS A 46 6.991 -5.431 5.485 1.00 3.53 H new ATOM 0 HZ3 LYS A 46 6.691 -7.070 5.810 1.00 3.53 H new ATOM 861 N ILE A 47 2.490 -6.765 1.964 1.00 0.63 N ATOM 862 CA ILE A 47 1.799 -7.774 1.163 1.00 0.64 C ATOM 863 C ILE A 47 1.009 -7.100 0.039 1.00 0.60 C ATOM 864 O ILE A 47 1.176 -7.448 -1.132 1.00 0.59 O ATOM 865 CB ILE A 47 0.877 -8.613 2.076 1.00 0.71 C ATOM 866 CG1 ILE A 47 1.683 -9.503 3.047 1.00 0.84 C ATOM 867 CG2 ILE A 47 -0.163 -9.431 1.293 1.00 0.83 C ATOM 868 CD1 ILE A 47 2.019 -10.900 2.527 1.00 1.53 C ATOM 0 H ILE A 47 2.290 -6.855 2.960 1.00 0.63 H new ATOM 0 HA ILE A 47 2.527 -8.442 0.703 1.00 0.64 H new ATOM 0 HB ILE A 47 0.316 -7.895 2.674 1.00 0.71 H new ATOM 0 HG12 ILE A 47 2.613 -8.992 3.295 1.00 0.84 H new ATOM 0 HG13 ILE A 47 1.119 -9.604 3.974 1.00 0.84 H new ATOM 0 HG21 ILE A 47 -0.780 -9.998 1.990 1.00 0.83 H new ATOM 0 HG22 ILE A 47 -0.795 -8.757 0.715 1.00 0.83 H new ATOM 0 HG23 ILE A 47 0.348 -10.118 0.618 1.00 0.83 H new ATOM 0 HD11 ILE A 47 2.585 -11.443 3.283 1.00 1.53 H new ATOM 0 HD12 ILE A 47 1.097 -11.438 2.308 1.00 1.53 H new ATOM 0 HD13 ILE A 47 2.615 -10.816 1.618 1.00 1.53 H new ATOM 880 N TRP A 48 0.143 -6.141 0.383 1.00 0.60 N ATOM 881 CA TRP A 48 -0.640 -5.433 -0.615 1.00 0.59 C ATOM 882 C TRP A 48 0.293 -4.798 -1.640 1.00 0.56 C ATOM 883 O TRP A 48 0.121 -5.018 -2.836 1.00 0.56 O ATOM 884 CB TRP A 48 -1.557 -4.385 0.021 1.00 0.57 C ATOM 885 CG TRP A 48 -2.402 -3.678 -0.996 1.00 0.61 C ATOM 886 CD1 TRP A 48 -3.646 -4.048 -1.373 1.00 0.75 C ATOM 887 CD2 TRP A 48 -2.032 -2.569 -1.872 1.00 0.66 C ATOM 888 NE1 TRP A 48 -4.065 -3.252 -2.418 1.00 0.87 N ATOM 889 CE2 TRP A 48 -3.112 -2.317 -2.768 1.00 0.77 C ATOM 890 CE3 TRP A 48 -0.888 -1.752 -2.002 1.00 0.72 C ATOM 891 CZ2 TRP A 48 -3.059 -1.307 -3.739 1.00 0.84 C ATOM 892 CZ3 TRP A 48 -0.798 -0.777 -3.009 1.00 0.80 C ATOM 893 CH2 TRP A 48 -1.895 -0.534 -3.852 1.00 0.82 C ATOM 0 H TRP A 48 -0.028 -5.844 1.344 1.00 0.60 H new ATOM 0 HA TRP A 48 -1.286 -6.152 -1.119 1.00 0.59 H new ATOM 0 HB2 TRP A 48 -2.203 -4.867 0.755 1.00 0.57 H new ATOM 0 HB3 TRP A 48 -0.953 -3.655 0.559 1.00 0.57 H new ATOM 0 HD1 TRP A 48 -4.223 -4.844 -0.925 1.00 0.75 H new ATOM 0 HE1 TRP A 48 -4.971 -3.343 -2.878 1.00 0.87 H new ATOM 0 HE3 TRP A 48 -0.066 -1.879 -1.313 1.00 0.72 H new ATOM 0 HZ2 TRP A 48 -3.902 -1.127 -4.390 1.00 0.84 H new ATOM 0 HZ3 TRP A 48 0.115 -0.214 -3.135 1.00 0.80 H new ATOM 0 HH2 TRP A 48 -1.841 0.252 -4.591 1.00 0.82 H new ATOM 904 N PHE A 49 1.288 -4.034 -1.174 1.00 0.53 N ATOM 905 CA PHE A 49 2.285 -3.419 -2.039 1.00 0.51 C ATOM 906 C PHE A 49 2.874 -4.475 -2.969 1.00 0.43 C ATOM 907 O PHE A 49 2.954 -4.234 -4.167 1.00 0.39 O ATOM 908 CB PHE A 49 3.386 -2.704 -1.229 1.00 0.58 C ATOM 909 CG PHE A 49 3.266 -1.189 -1.201 1.00 0.68 C ATOM 910 CD1 PHE A 49 2.314 -0.570 -0.369 1.00 1.74 C ATOM 911 CD2 PHE A 49 4.088 -0.395 -2.025 1.00 2.22 C ATOM 912 CE1 PHE A 49 2.148 0.825 -0.408 1.00 1.68 C ATOM 913 CE2 PHE A 49 3.889 0.996 -2.093 1.00 2.35 C ATOM 914 CZ PHE A 49 2.878 1.598 -1.324 1.00 0.94 C ATOM 0 H PHE A 49 1.419 -3.828 -0.184 1.00 0.53 H new ATOM 0 HA PHE A 49 1.796 -2.652 -2.639 1.00 0.51 H new ATOM 0 HB2 PHE A 49 3.365 -3.076 -0.205 1.00 0.58 H new ATOM 0 HB3 PHE A 49 4.357 -2.971 -1.646 1.00 0.58 H new ATOM 0 HD1 PHE A 49 1.711 -1.167 0.299 1.00 1.74 H new ATOM 0 HD2 PHE A 49 4.873 -0.856 -2.606 1.00 2.22 H new ATOM 0 HE1 PHE A 49 1.456 1.304 0.269 1.00 1.68 H new ATOM 0 HE2 PHE A 49 4.512 1.601 -2.735 1.00 2.35 H new ATOM 0 HZ PHE A 49 2.664 2.650 -1.438 1.00 0.94 H new ATOM 924 N GLN A 50 3.265 -5.628 -2.420 1.00 0.46 N ATOM 925 CA GLN A 50 3.896 -6.750 -3.108 1.00 0.50 C ATOM 926 C GLN A 50 3.015 -7.195 -4.270 1.00 0.51 C ATOM 927 O GLN A 50 3.453 -7.245 -5.420 1.00 0.50 O ATOM 928 CB GLN A 50 4.169 -7.890 -2.100 1.00 0.58 C ATOM 929 CG GLN A 50 5.670 -8.091 -1.843 1.00 0.83 C ATOM 930 CD GLN A 50 5.955 -8.779 -0.505 1.00 1.28 C ATOM 931 OE1 GLN A 50 5.370 -8.445 0.521 1.00 2.52 O ATOM 932 NE2 GLN A 50 6.896 -9.718 -0.479 1.00 2.24 N ATOM 0 H GLN A 50 3.141 -5.811 -1.424 1.00 0.46 H new ATOM 0 HA GLN A 50 4.857 -6.450 -3.525 1.00 0.50 H new ATOM 0 HB2 GLN A 50 3.668 -7.667 -1.158 1.00 0.58 H new ATOM 0 HB3 GLN A 50 3.740 -8.818 -2.478 1.00 0.58 H new ATOM 0 HG2 GLN A 50 6.096 -8.686 -2.651 1.00 0.83 H new ATOM 0 HG3 GLN A 50 6.170 -7.123 -1.863 1.00 0.83 H new ATOM 0 HE21 GLN A 50 7.374 -9.985 -1.340 1.00 2.24 H new ATOM 0 HE22 GLN A 50 7.140 -10.171 0.402 1.00 2.24 H new ATOM 941 N ASN A 51 1.753 -7.477 -3.962 1.00 0.57 N ATOM 942 CA ASN A 51 0.767 -7.866 -4.958 1.00 0.63 C ATOM 943 C ASN A 51 0.629 -6.761 -6.006 1.00 0.64 C ATOM 944 O ASN A 51 0.616 -7.020 -7.211 1.00 0.66 O ATOM 945 CB ASN A 51 -0.573 -8.149 -4.255 1.00 0.77 C ATOM 946 CG ASN A 51 -1.288 -9.382 -4.799 1.00 0.85 C ATOM 947 OD1 ASN A 51 -1.032 -9.837 -5.909 1.00 1.17 O ATOM 948 ND2 ASN A 51 -2.184 -9.949 -3.996 1.00 0.90 N ATOM 0 H ASN A 51 1.387 -7.441 -3.011 1.00 0.57 H new ATOM 0 HA ASN A 51 1.085 -8.773 -5.471 1.00 0.63 H new ATOM 0 HB2 ASN A 51 -0.395 -8.281 -3.188 1.00 0.77 H new ATOM 0 HB3 ASN A 51 -1.224 -7.282 -4.365 1.00 0.77 H new ATOM 0 HD21 ASN A 51 -2.681 -10.787 -4.298 1.00 0.90 H new ATOM 0 HD22 ASN A 51 -2.374 -9.546 -3.079 1.00 0.90 H new ATOM 955 N ARG A 52 0.533 -5.510 -5.545 1.00 0.67 N ATOM 956 CA ARG A 52 0.377 -4.370 -6.426 1.00 0.68 C ATOM 957 C ARG A 52 1.556 -4.318 -7.396 1.00 0.62 C ATOM 958 O ARG A 52 1.318 -4.244 -8.584 1.00 0.63 O ATOM 959 CB ARG A 52 0.201 -3.061 -5.642 1.00 0.79 C ATOM 960 CG ARG A 52 -0.694 -1.997 -6.304 1.00 0.95 C ATOM 961 CD ARG A 52 -0.655 -1.883 -7.827 1.00 1.69 C ATOM 962 NE ARG A 52 -1.312 -0.645 -8.287 1.00 2.25 N ATOM 963 CZ ARG A 52 -2.504 -0.579 -8.911 1.00 2.57 C ATOM 964 NH1 ARG A 52 -3.407 -1.547 -8.746 1.00 2.90 N ATOM 965 NH2 ARG A 52 -2.814 0.459 -9.695 1.00 3.62 N ATOM 0 H ARG A 52 0.562 -5.270 -4.554 1.00 0.67 H new ATOM 0 HA ARG A 52 -0.539 -4.489 -7.005 1.00 0.68 H new ATOM 0 HB2 ARG A 52 -0.214 -3.299 -4.663 1.00 0.79 H new ATOM 0 HB3 ARG A 52 1.186 -2.626 -5.473 1.00 0.79 H new ATOM 0 HG2 ARG A 52 -1.724 -2.195 -6.009 1.00 0.95 H new ATOM 0 HG3 ARG A 52 -0.424 -1.026 -5.888 1.00 0.95 H new ATOM 0 HD2 ARG A 52 0.380 -1.897 -8.169 1.00 1.69 H new ATOM 0 HD3 ARG A 52 -1.149 -2.747 -8.272 1.00 1.69 H new ATOM 0 HE ARG A 52 -0.823 0.234 -8.119 1.00 2.25 H new ATOM 0 HH11 ARG A 52 -3.197 -2.343 -8.144 1.00 2.90 H new ATOM 0 HH12 ARG A 52 -4.308 -1.491 -9.221 1.00 2.90 H new ATOM 0 HH21 ARG A 52 -2.143 1.216 -9.828 1.00 3.62 H new ATOM 0 HH22 ARG A 52 -3.721 0.494 -10.160 1.00 3.62 H new ATOM 979 N ARG A 53 2.816 -4.367 -6.942 1.00 0.63 N ATOM 980 CA ARG A 53 3.995 -4.331 -7.821 1.00 0.55 C ATOM 981 C ARG A 53 4.098 -5.537 -8.738 1.00 0.58 C ATOM 982 O ARG A 53 4.582 -5.393 -9.862 1.00 0.67 O ATOM 983 CB ARG A 53 5.305 -4.054 -7.062 1.00 0.89 C ATOM 984 CG ARG A 53 5.567 -5.100 -5.993 1.00 2.13 C ATOM 985 CD ARG A 53 6.935 -4.995 -5.302 1.00 2.34 C ATOM 986 NE ARG A 53 7.748 -6.204 -5.524 1.00 3.51 N ATOM 987 CZ ARG A 53 9.051 -6.330 -5.217 1.00 4.07 C ATOM 988 NH1 ARG A 53 9.696 -5.319 -4.623 1.00 3.69 N ATOM 989 NH2 ARG A 53 9.702 -7.462 -5.511 1.00 5.55 N ATOM 0 H ARG A 53 3.048 -4.433 -5.951 1.00 0.63 H new ATOM 0 HA ARG A 53 3.837 -3.473 -8.475 1.00 0.55 H new ATOM 0 HB2 ARG A 53 6.137 -4.037 -7.766 1.00 0.89 H new ATOM 0 HB3 ARG A 53 5.257 -3.067 -6.602 1.00 0.89 H new ATOM 0 HG2 ARG A 53 4.787 -5.026 -5.235 1.00 2.13 H new ATOM 0 HG3 ARG A 53 5.480 -6.088 -6.444 1.00 2.13 H new ATOM 0 HD2 ARG A 53 7.468 -4.123 -5.680 1.00 2.34 H new ATOM 0 HD3 ARG A 53 6.792 -4.843 -4.232 1.00 2.34 H new ATOM 0 HE ARG A 53 7.285 -7.010 -5.944 1.00 3.51 H new ATOM 0 HH11 ARG A 53 9.199 -4.455 -4.404 1.00 3.69 H new ATOM 0 HH12 ARG A 53 10.684 -5.412 -4.389 1.00 3.69 H new ATOM 0 HH21 ARG A 53 9.210 -8.229 -5.968 1.00 5.55 H new ATOM 0 HH22 ARG A 53 10.690 -7.557 -5.278 1.00 5.55 H new ATOM 1003 N MET A 54 3.657 -6.703 -8.278 1.00 0.61 N ATOM 1004 CA MET A 54 3.525 -7.864 -9.135 1.00 0.69 C ATOM 1005 C MET A 54 2.580 -7.519 -10.302 1.00 0.72 C ATOM 1006 O MET A 54 2.952 -7.661 -11.468 1.00 0.90 O ATOM 1007 CB MET A 54 3.108 -9.041 -8.244 1.00 0.72 C ATOM 1008 CG MET A 54 2.751 -10.329 -8.982 1.00 0.87 C ATOM 1009 SD MET A 54 3.127 -11.847 -8.062 1.00 1.21 S ATOM 1010 CE MET A 54 2.199 -11.581 -6.538 1.00 2.70 C ATOM 0 H MET A 54 3.384 -6.864 -7.308 1.00 0.61 H new ATOM 0 HA MET A 54 4.453 -8.165 -9.620 1.00 0.69 H new ATOM 0 HB2 MET A 54 3.920 -9.254 -7.549 1.00 0.72 H new ATOM 0 HB3 MET A 54 2.249 -8.735 -7.646 1.00 0.72 H new ATOM 0 HG2 MET A 54 1.687 -10.315 -9.218 1.00 0.87 H new ATOM 0 HG3 MET A 54 3.288 -10.351 -9.931 1.00 0.87 H new ATOM 0 HE1 MET A 54 2.234 -12.484 -5.929 1.00 2.70 H new ATOM 0 HE2 MET A 54 2.639 -10.752 -5.984 1.00 2.70 H new ATOM 0 HE3 MET A 54 1.162 -11.346 -6.780 1.00 2.70 H new ATOM 1020 N LYS A 55 1.388 -6.994 -10.002 1.00 0.70 N ATOM 1021 CA LYS A 55 0.403 -6.630 -11.018 1.00 0.96 C ATOM 1022 C LYS A 55 0.866 -5.458 -11.900 1.00 1.13 C ATOM 1023 O LYS A 55 0.859 -5.551 -13.119 1.00 1.35 O ATOM 1024 CB LYS A 55 -0.940 -6.343 -10.351 1.00 1.13 C ATOM 1025 CG LYS A 55 -2.036 -6.153 -11.408 1.00 1.50 C ATOM 1026 CD LYS A 55 -3.231 -7.061 -11.100 1.00 1.97 C ATOM 1027 CE LYS A 55 -4.412 -6.692 -12.007 1.00 2.81 C ATOM 1028 NZ LYS A 55 -5.656 -7.363 -11.589 1.00 3.58 N ATOM 0 H LYS A 55 1.081 -6.810 -9.047 1.00 0.70 H new ATOM 0 HA LYS A 55 0.288 -7.477 -11.694 1.00 0.96 H new ATOM 0 HB2 LYS A 55 -1.206 -7.165 -9.687 1.00 1.13 H new ATOM 0 HB3 LYS A 55 -0.862 -5.448 -9.734 1.00 1.13 H new ATOM 0 HG2 LYS A 55 -2.357 -5.111 -11.427 1.00 1.50 H new ATOM 0 HG3 LYS A 55 -1.641 -6.383 -12.398 1.00 1.50 H new ATOM 0 HD2 LYS A 55 -2.955 -8.104 -11.253 1.00 1.97 H new ATOM 0 HD3 LYS A 55 -3.518 -6.957 -10.054 1.00 1.97 H new ATOM 0 HE2 LYS A 55 -4.559 -5.612 -11.991 1.00 2.81 H new ATOM 0 HE3 LYS A 55 -4.179 -6.967 -13.036 1.00 2.81 H new ATOM 0 HZ1 LYS A 55 -6.430 -7.088 -12.227 1.00 3.58 H new ATOM 0 HZ2 LYS A 55 -5.525 -8.394 -11.629 1.00 3.58 H new ATOM 0 HZ3 LYS A 55 -5.892 -7.081 -10.616 1.00 3.58 H new ATOM 1042 N TRP A 56 1.329 -4.380 -11.277 1.00 1.09 N ATOM 1043 CA TRP A 56 2.077 -3.305 -11.893 1.00 1.22 C ATOM 1044 C TRP A 56 3.124 -3.804 -12.906 1.00 1.31 C ATOM 1045 O TRP A 56 3.037 -3.454 -14.077 1.00 1.53 O ATOM 1046 CB TRP A 56 2.657 -2.362 -10.845 1.00 1.15 C ATOM 1047 CG TRP A 56 2.591 -0.922 -11.228 1.00 1.32 C ATOM 1048 CD1 TRP A 56 1.494 -0.133 -11.217 1.00 1.50 C ATOM 1049 CD2 TRP A 56 3.688 -0.083 -11.706 1.00 1.42 C ATOM 1050 NE1 TRP A 56 1.869 1.159 -11.524 1.00 1.67 N ATOM 1051 CE2 TRP A 56 3.213 1.254 -11.819 1.00 1.62 C ATOM 1052 CE3 TRP A 56 5.041 -0.315 -12.049 1.00 1.44 C ATOM 1053 CZ2 TRP A 56 4.049 2.320 -12.179 1.00 1.79 C ATOM 1054 CZ3 TRP A 56 5.895 0.752 -12.392 1.00 1.61 C ATOM 1055 CH2 TRP A 56 5.406 2.069 -12.440 1.00 1.76 C ATOM 0 H TRP A 56 1.182 -4.231 -10.279 1.00 1.09 H new ATOM 0 HA TRP A 56 1.371 -2.723 -12.485 1.00 1.22 H new ATOM 0 HB2 TRP A 56 2.121 -2.504 -9.906 1.00 1.15 H new ATOM 0 HB3 TRP A 56 3.697 -2.632 -10.662 1.00 1.15 H new ATOM 0 HD1 TRP A 56 0.487 -0.460 -11.003 1.00 1.50 H new ATOM 0 HE1 TRP A 56 1.227 1.952 -11.532 1.00 1.67 H new ATOM 0 HE3 TRP A 56 5.425 -1.325 -12.048 1.00 1.44 H new ATOM 0 HZ2 TRP A 56 3.654 3.322 -12.255 1.00 1.79 H new ATOM 0 HZ3 TRP A 56 6.933 0.557 -12.620 1.00 1.61 H new ATOM 0 HH2 TRP A 56 6.072 2.886 -12.677 1.00 1.76 H new