USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 450 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 15 THR OG1 : rot 180:sc= -0.314 USER MOD Set 1.2: A 18 GLN : amide:sc= 1.48 K(o=1.2,f=-6.6!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0628 X(o=-0.063,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 1.1 (180deg=0.881) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.278 X(o=-0.28,f=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.245 X(o=-0.24,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.269 X(o=-0.27,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -2.646 -11.441 -0.671 1.00 74.41 N ATOM 190 CA ALA A 13 -3.618 -11.799 -1.691 1.00 23.21 C ATOM 191 C ALA A 13 -4.487 -10.580 -1.991 1.00 5.11 C ATOM 192 O ALA A 13 -5.535 -10.380 -1.378 1.00 40.01 O ATOM 193 CB ALA A 13 -4.450 -12.985 -1.222 1.00 3.02 C ATOM 0 HA ALA A 13 -3.113 -12.099 -2.609 1.00 23.21 H new ATOM 0 HB1 ALA A 13 -5.176 -13.247 -1.992 1.00 3.02 H new ATOM 0 HB2 ALA A 13 -3.796 -13.837 -1.035 1.00 3.02 H new ATOM 0 HB3 ALA A 13 -4.974 -12.721 -0.304 1.00 3.02 H new ATOM 199 N PHE A 14 -3.989 -9.731 -2.880 1.00 5.33 N ATOM 200 CA PHE A 14 -4.700 -8.646 -3.528 1.00 53.23 C ATOM 201 C PHE A 14 -4.556 -8.960 -5.016 1.00 73.35 C ATOM 202 O PHE A 14 -3.443 -9.283 -5.457 1.00 14.35 O ATOM 203 CB PHE A 14 -4.061 -7.288 -3.180 1.00 51.13 C ATOM 204 CG PHE A 14 -4.442 -6.621 -1.860 1.00 2.40 C ATOM 205 CD1 PHE A 14 -4.471 -7.323 -0.639 1.00 15.13 C ATOM 206 CD2 PHE A 14 -4.729 -5.245 -1.844 1.00 0.22 C ATOM 207 CE1 PHE A 14 -4.712 -6.668 0.580 1.00 72.14 C ATOM 208 CE2 PHE A 14 -5.018 -4.596 -0.629 1.00 41.23 C ATOM 209 CZ PHE A 14 -4.976 -5.293 0.586 1.00 73.54 C ATOM 0 H PHE A 14 -3.017 -9.788 -3.184 1.00 5.33 H new ATOM 0 HA PHE A 14 -5.741 -8.571 -3.214 1.00 53.23 H new ATOM 0 HB2 PHE A 14 -2.979 -7.420 -3.185 1.00 51.13 H new ATOM 0 HB3 PHE A 14 -4.301 -6.593 -3.984 1.00 51.13 H new ATOM 0 HD1 PHE A 14 -4.304 -8.390 -0.640 1.00 15.13 H new ATOM 0 HD2 PHE A 14 -4.728 -4.684 -2.767 1.00 0.22 H new ATOM 0 HE1 PHE A 14 -4.694 -7.222 1.507 1.00 72.14 H new ATOM 0 HE2 PHE A 14 -5.275 -3.547 -0.633 1.00 41.23 H new ATOM 0 HZ PHE A 14 -5.146 -4.775 1.518 1.00 73.54 H new ATOM 219 N THR A 15 -5.643 -8.962 -5.778 1.00 22.12 N ATOM 220 CA THR A 15 -5.607 -9.093 -7.225 1.00 4.03 C ATOM 221 C THR A 15 -5.212 -7.755 -7.864 1.00 21.30 C ATOM 222 O THR A 15 -5.171 -6.728 -7.183 1.00 23.20 O ATOM 223 CB THR A 15 -6.963 -9.612 -7.725 1.00 35.44 C ATOM 224 OG1 THR A 15 -8.057 -8.846 -7.298 1.00 41.43 O ATOM 225 CG2 THR A 15 -7.218 -11.056 -7.282 1.00 75.11 C ATOM 0 H THR A 15 -6.586 -8.871 -5.401 1.00 22.12 H new ATOM 0 HA THR A 15 -4.850 -9.820 -7.520 1.00 4.03 H new ATOM 0 HB THR A 15 -6.888 -9.543 -8.810 1.00 35.44 H new ATOM 0 HG1 THR A 15 -8.885 -9.232 -7.653 1.00 41.43 H new ATOM 0 HG21 THR A 15 -8.187 -11.386 -7.656 1.00 75.11 H new ATOM 0 HG22 THR A 15 -6.436 -11.702 -7.681 1.00 75.11 H new ATOM 0 HG23 THR A 15 -7.212 -11.109 -6.193 1.00 75.11 H new ATOM 233 N SER A 16 -4.948 -7.736 -9.173 1.00 2.50 N ATOM 234 CA SER A 16 -4.604 -6.527 -9.908 1.00 61.31 C ATOM 235 C SER A 16 -5.667 -5.432 -9.805 1.00 22.30 C ATOM 236 O SER A 16 -5.323 -4.266 -9.974 1.00 73.43 O ATOM 237 CB SER A 16 -4.381 -6.850 -11.382 1.00 31.13 C ATOM 238 OG SER A 16 -3.202 -7.609 -11.591 1.00 24.42 O ATOM 0 H SER A 16 -4.969 -8.573 -9.755 1.00 2.50 H new ATOM 0 HA SER A 16 -3.691 -6.148 -9.449 1.00 61.31 H new ATOM 0 HB2 SER A 16 -5.239 -7.402 -11.765 1.00 31.13 H new ATOM 0 HB3 SER A 16 -4.319 -5.922 -11.950 1.00 31.13 H new ATOM 0 HG SER A 16 -3.098 -7.795 -12.548 1.00 24.42 H new ATOM 244 N GLU A 17 -6.935 -5.759 -9.549 1.00 32.32 N ATOM 245 CA GLU A 17 -7.977 -4.757 -9.329 1.00 11.25 C ATOM 246 C GLU A 17 -7.687 -4.022 -8.031 1.00 1.42 C ATOM 247 O GLU A 17 -7.627 -2.796 -7.975 1.00 3.13 O ATOM 248 CB GLU A 17 -9.344 -5.437 -9.223 1.00 14.04 C ATOM 249 CG GLU A 17 -9.745 -6.110 -10.535 1.00 2.00 C ATOM 250 CD GLU A 17 -11.059 -6.863 -10.398 1.00 40.12 C ATOM 251 OE1 GLU A 17 -12.067 -6.264 -9.958 1.00 32.50 O ATOM 252 OE2 GLU A 17 -11.091 -8.060 -10.764 1.00 40.05 O ATOM 0 H GLU A 17 -7.267 -6.722 -9.489 1.00 32.32 H new ATOM 0 HA GLU A 17 -7.988 -4.058 -10.165 1.00 11.25 H new ATOM 0 HB2 GLU A 17 -9.320 -6.180 -8.426 1.00 14.04 H new ATOM 0 HB3 GLU A 17 -10.097 -4.699 -8.948 1.00 14.04 H new ATOM 0 HG2 GLU A 17 -9.836 -5.357 -11.318 1.00 2.00 H new ATOM 0 HG3 GLU A 17 -8.960 -6.800 -10.846 1.00 2.00 H new ATOM 259 N GLN A 18 -7.460 -4.814 -6.990 1.00 23.32 N ATOM 260 CA GLN A 18 -7.220 -4.357 -5.641 1.00 65.43 C ATOM 261 C GLN A 18 -5.896 -3.595 -5.580 1.00 31.34 C ATOM 262 O GLN A 18 -5.756 -2.666 -4.793 1.00 31.40 O ATOM 263 CB GLN A 18 -7.282 -5.559 -4.681 1.00 53.13 C ATOM 264 CG GLN A 18 -8.480 -6.483 -4.980 1.00 33.12 C ATOM 265 CD GLN A 18 -8.581 -7.643 -3.997 1.00 51.02 C ATOM 266 OE1 GLN A 18 -7.944 -8.673 -4.184 1.00 53.25 O ATOM 267 NE2 GLN A 18 -9.423 -7.578 -2.987 1.00 52.14 N ATOM 0 H GLN A 18 -7.439 -5.830 -7.074 1.00 23.32 H new ATOM 0 HA GLN A 18 -7.992 -3.656 -5.324 1.00 65.43 H new ATOM 0 HB2 GLN A 18 -6.357 -6.130 -4.757 1.00 53.13 H new ATOM 0 HB3 GLN A 18 -7.351 -5.199 -3.655 1.00 53.13 H new ATOM 0 HG2 GLN A 18 -9.401 -5.901 -4.946 1.00 33.12 H new ATOM 0 HG3 GLN A 18 -8.388 -6.876 -5.993 1.00 33.12 H new ATOM 0 HE21 GLN A 18 -9.958 -6.725 -2.823 1.00 52.14 H new ATOM 0 HE22 GLN A 18 -9.540 -8.381 -2.369 1.00 52.14 H new ATOM 276 N LEU A 19 -4.944 -3.933 -6.453 1.00 35.13 N ATOM 277 CA LEU A 19 -3.684 -3.220 -6.569 1.00 41.35 C ATOM 278 C LEU A 19 -3.841 -1.906 -7.335 1.00 31.15 C ATOM 279 O LEU A 19 -2.960 -1.056 -7.231 1.00 20.33 O ATOM 280 CB LEU A 19 -2.683 -4.120 -7.306 1.00 21.53 C ATOM 281 CG LEU A 19 -2.203 -5.304 -6.446 1.00 65.41 C ATOM 282 CD1 LEU A 19 -1.645 -6.420 -7.330 1.00 2.51 C ATOM 283 CD2 LEU A 19 -1.130 -4.852 -5.453 1.00 60.33 C ATOM 0 H LEU A 19 -5.033 -4.716 -7.101 1.00 35.13 H new ATOM 0 HA LEU A 19 -3.330 -2.978 -5.567 1.00 41.35 H new ATOM 0 HB2 LEU A 19 -3.145 -4.501 -8.216 1.00 21.53 H new ATOM 0 HB3 LEU A 19 -1.822 -3.525 -7.611 1.00 21.53 H new ATOM 0 HG LEU A 19 -3.061 -5.684 -5.891 1.00 65.41 H new ATOM 0 HD11 LEU A 19 -1.311 -7.247 -6.704 1.00 2.51 H new ATOM 0 HD12 LEU A 19 -2.423 -6.770 -8.009 1.00 2.51 H new ATOM 0 HD13 LEU A 19 -0.803 -6.040 -7.908 1.00 2.51 H new ATOM 0 HD21 LEU A 19 -0.805 -5.704 -4.856 1.00 60.33 H new ATOM 0 HD22 LEU A 19 -0.278 -4.445 -5.998 1.00 60.33 H new ATOM 0 HD23 LEU A 19 -1.541 -4.085 -4.797 1.00 60.33 H new ATOM 295 N LEU A 20 -4.904 -1.724 -8.124 1.00 21.51 N ATOM 296 CA LEU A 20 -4.990 -0.624 -9.073 1.00 21.32 C ATOM 297 C LEU A 20 -5.300 0.656 -8.318 1.00 4.44 C ATOM 298 O LEU A 20 -4.538 1.627 -8.382 1.00 31.51 O ATOM 299 CB LEU A 20 -6.066 -0.910 -10.143 1.00 22.24 C ATOM 300 CG LEU A 20 -5.623 -0.605 -11.584 1.00 11.25 C ATOM 301 CD1 LEU A 20 -5.155 0.844 -11.763 1.00 23.31 C ATOM 302 CD2 LEU A 20 -4.532 -1.591 -12.027 1.00 1.00 C ATOM 0 H LEU A 20 -5.721 -2.334 -8.119 1.00 21.51 H new ATOM 0 HA LEU A 20 -4.037 -0.513 -9.590 1.00 21.32 H new ATOM 0 HB2 LEU A 20 -6.356 -1.959 -10.079 1.00 22.24 H new ATOM 0 HB3 LEU A 20 -6.954 -0.320 -9.916 1.00 22.24 H new ATOM 0 HG LEU A 20 -6.497 -0.731 -12.223 1.00 11.25 H new ATOM 0 HD11 LEU A 20 -4.854 1.004 -12.798 1.00 23.31 H new ATOM 0 HD12 LEU A 20 -5.970 1.523 -11.513 1.00 23.31 H new ATOM 0 HD13 LEU A 20 -4.308 1.037 -11.105 1.00 23.31 H new ATOM 0 HD21 LEU A 20 -4.228 -1.363 -13.049 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.671 -1.503 -11.364 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -4.921 -2.608 -11.983 1.00 1.00 H new ATOM 314 N GLU A 21 -6.411 0.623 -7.584 1.00 33.20 N ATOM 315 CA GLU A 21 -6.961 1.735 -6.825 1.00 72.11 C ATOM 316 C GLU A 21 -5.943 2.182 -5.785 1.00 14.13 C ATOM 317 O GLU A 21 -5.669 3.371 -5.654 1.00 0.33 O ATOM 318 CB GLU A 21 -8.266 1.298 -6.139 1.00 33.11 C ATOM 319 CG GLU A 21 -9.323 0.747 -7.109 1.00 4.03 C ATOM 320 CD GLU A 21 -9.878 1.772 -8.102 1.00 44.24 C ATOM 321 OE1 GLU A 21 -9.599 2.989 -7.996 1.00 23.34 O ATOM 322 OE2 GLU A 21 -10.597 1.335 -9.032 1.00 33.12 O ATOM 0 H GLU A 21 -6.976 -0.222 -7.501 1.00 33.20 H new ATOM 0 HA GLU A 21 -7.179 2.567 -7.494 1.00 72.11 H new ATOM 0 HB2 GLU A 21 -8.036 0.535 -5.395 1.00 33.11 H new ATOM 0 HB3 GLU A 21 -8.687 2.149 -5.603 1.00 33.11 H new ATOM 0 HG2 GLU A 21 -8.887 -0.081 -7.668 1.00 4.03 H new ATOM 0 HG3 GLU A 21 -10.151 0.339 -6.529 1.00 4.03 H new ATOM 329 N LEU A 22 -5.338 1.213 -5.096 1.00 11.21 N ATOM 330 CA LEU A 22 -4.334 1.420 -4.055 1.00 61.43 C ATOM 331 C LEU A 22 -3.161 2.229 -4.570 1.00 11.12 C ATOM 332 O LEU A 22 -2.661 3.127 -3.887 1.00 23.43 O ATOM 333 CB LEU A 22 -3.798 0.054 -3.591 1.00 42.11 C ATOM 334 CG LEU A 22 -4.300 -0.404 -2.219 1.00 72.41 C ATOM 335 CD1 LEU A 22 -5.816 -0.348 -2.105 1.00 32.33 C ATOM 336 CD2 LEU A 22 -3.862 -1.850 -2.040 1.00 32.11 C ATOM 0 H LEU A 22 -5.543 0.226 -5.255 1.00 11.21 H new ATOM 0 HA LEU A 22 -4.809 1.960 -3.236 1.00 61.43 H new ATOM 0 HB2 LEU A 22 -4.072 -0.698 -4.331 1.00 42.11 H new ATOM 0 HB3 LEU A 22 -2.709 0.096 -3.568 1.00 42.11 H new ATOM 0 HG LEU A 22 -3.889 0.260 -1.459 1.00 72.41 H new ATOM 0 HD11 LEU A 22 -6.119 -0.683 -1.113 1.00 32.33 H new ATOM 0 HD12 LEU A 22 -6.155 0.676 -2.261 1.00 32.33 H new ATOM 0 HD13 LEU A 22 -6.262 -0.997 -2.859 1.00 32.33 H new ATOM 0 HD21 LEU A 22 -4.201 -2.216 -1.071 1.00 32.11 H new ATOM 0 HD22 LEU A 22 -4.296 -2.462 -2.831 1.00 32.11 H new ATOM 0 HD23 LEU A 22 -2.775 -1.910 -2.090 1.00 32.11 H new ATOM 348 N ARG A 23 -2.666 1.856 -5.747 1.00 4.43 N ATOM 349 CA ARG A 23 -1.462 2.430 -6.294 1.00 60.21 C ATOM 350 C ARG A 23 -1.808 3.788 -6.880 1.00 51.31 C ATOM 351 O ARG A 23 -0.970 4.686 -6.808 1.00 3.35 O ATOM 352 CB ARG A 23 -0.879 1.455 -7.324 1.00 44.12 C ATOM 353 CG ARG A 23 -0.132 0.282 -6.672 1.00 4.53 C ATOM 354 CD ARG A 23 0.304 -0.758 -7.711 1.00 33.21 C ATOM 355 NE ARG A 23 1.252 -0.197 -8.691 1.00 14.03 N ATOM 356 CZ ARG A 23 1.708 -0.819 -9.783 1.00 73.42 C ATOM 357 NH1 ARG A 23 1.478 -2.115 -9.985 1.00 75.42 N ATOM 358 NH2 ARG A 23 2.388 -0.121 -10.682 1.00 4.24 N ATOM 0 H ARG A 23 -3.096 1.147 -6.341 1.00 4.43 H new ATOM 0 HA ARG A 23 -0.697 2.587 -5.534 1.00 60.21 H new ATOM 0 HB2 ARG A 23 -1.685 1.066 -7.947 1.00 44.12 H new ATOM 0 HB3 ARG A 23 -0.198 1.993 -7.983 1.00 44.12 H new ATOM 0 HG2 ARG A 23 0.744 0.657 -6.142 1.00 4.53 H new ATOM 0 HG3 ARG A 23 -0.775 -0.192 -5.930 1.00 4.53 H new ATOM 0 HD2 ARG A 23 0.766 -1.605 -7.204 1.00 33.21 H new ATOM 0 HD3 ARG A 23 -0.574 -1.139 -8.233 1.00 33.21 H new ATOM 0 HE ARG A 23 1.590 0.750 -8.521 1.00 14.03 H new ATOM 0 HH11 ARG A 23 0.945 -2.651 -9.300 1.00 75.42 H new ATOM 0 HH12 ARG A 23 1.834 -2.571 -10.825 1.00 75.42 H new ATOM 0 HH21 ARG A 23 2.556 0.874 -10.534 1.00 4.24 H new ATOM 0 HH22 ARG A 23 2.743 -0.579 -11.521 1.00 4.24 H new ATOM 372 N LYS A 24 -3.033 3.967 -7.392 1.00 51.32 N ATOM 373 CA LYS A 24 -3.480 5.270 -7.844 1.00 41.44 C ATOM 374 C LYS A 24 -3.555 6.209 -6.636 1.00 62.35 C ATOM 375 O LYS A 24 -2.991 7.304 -6.686 1.00 43.12 O ATOM 376 CB LYS A 24 -4.809 5.189 -8.628 1.00 24.12 C ATOM 377 CG LYS A 24 -4.647 4.869 -10.124 1.00 64.11 C ATOM 378 CD LYS A 24 -5.976 4.929 -10.894 1.00 12.30 C ATOM 379 CE LYS A 24 -5.775 4.562 -12.372 1.00 22.20 C ATOM 380 NZ LYS A 24 -6.944 4.902 -13.213 1.00 1.20 N ATOM 0 H LYS A 24 -3.722 3.223 -7.499 1.00 51.32 H new ATOM 0 HA LYS A 24 -2.760 5.675 -8.555 1.00 41.44 H new ATOM 0 HB2 LYS A 24 -5.440 4.426 -8.172 1.00 24.12 H new ATOM 0 HB3 LYS A 24 -5.335 6.139 -8.527 1.00 24.12 H new ATOM 0 HG2 LYS A 24 -3.944 5.574 -10.567 1.00 64.11 H new ATOM 0 HG3 LYS A 24 -4.214 3.875 -10.233 1.00 64.11 H new ATOM 0 HD2 LYS A 24 -6.694 4.245 -10.441 1.00 12.30 H new ATOM 0 HD3 LYS A 24 -6.399 5.931 -10.819 1.00 12.30 H new ATOM 0 HE2 LYS A 24 -4.896 5.081 -12.754 1.00 22.20 H new ATOM 0 HE3 LYS A 24 -5.574 3.494 -12.452 1.00 22.20 H new ATOM 0 HZ1 LYS A 24 -6.752 4.633 -14.199 1.00 1.20 H new ATOM 0 HZ2 LYS A 24 -7.780 4.387 -12.870 1.00 1.20 H new ATOM 0 HZ3 LYS A 24 -7.122 5.925 -13.162 1.00 1.20 H new ATOM 394 N GLU A 25 -4.212 5.799 -5.547 1.00 4.22 N ATOM 395 CA GLU A 25 -4.403 6.622 -4.351 1.00 21.30 C ATOM 396 C GLU A 25 -3.061 7.083 -3.787 1.00 4.42 C ATOM 397 O GLU A 25 -2.951 8.225 -3.338 1.00 24.34 O ATOM 398 CB GLU A 25 -5.152 5.840 -3.254 1.00 64.51 C ATOM 399 CG GLU A 25 -6.659 5.657 -3.467 1.00 23.20 C ATOM 400 CD GLU A 25 -7.424 6.978 -3.459 1.00 74.53 C ATOM 401 OE1 GLU A 25 -7.405 7.728 -4.463 1.00 35.52 O ATOM 402 OE2 GLU A 25 -8.040 7.307 -2.425 1.00 12.21 O ATOM 0 H GLU A 25 -4.632 4.873 -5.471 1.00 4.22 H new ATOM 0 HA GLU A 25 -4.994 7.488 -4.649 1.00 21.30 H new ATOM 0 HB2 GLU A 25 -4.696 4.854 -3.163 1.00 64.51 H new ATOM 0 HB3 GLU A 25 -4.999 6.351 -2.303 1.00 64.51 H new ATOM 0 HG2 GLU A 25 -6.828 5.151 -4.417 1.00 23.20 H new ATOM 0 HG3 GLU A 25 -7.055 5.009 -2.686 1.00 23.20 H new ATOM 409 N PHE A 26 -2.047 6.212 -3.835 1.00 44.43 N ATOM 410 CA PHE A 26 -0.709 6.466 -3.317 1.00 65.35 C ATOM 411 C PHE A 26 -0.071 7.715 -3.935 1.00 2.33 C ATOM 412 O PHE A 26 0.691 8.415 -3.260 1.00 1.12 O ATOM 413 CB PHE A 26 0.160 5.231 -3.597 1.00 20.54 C ATOM 414 CG PHE A 26 1.490 5.218 -2.877 1.00 65.42 C ATOM 415 CD1 PHE A 26 1.573 4.682 -1.579 1.00 64.44 C ATOM 416 CD2 PHE A 26 2.647 5.721 -3.503 1.00 3.20 C ATOM 417 CE1 PHE A 26 2.804 4.658 -0.905 1.00 5.31 C ATOM 418 CE2 PHE A 26 3.880 5.691 -2.830 1.00 22.30 C ATOM 419 CZ PHE A 26 3.959 5.162 -1.530 1.00 45.02 C ATOM 0 H PHE A 26 -2.143 5.285 -4.249 1.00 44.43 H new ATOM 0 HA PHE A 26 -0.782 6.652 -2.245 1.00 65.35 H new ATOM 0 HB2 PHE A 26 -0.399 4.339 -3.315 1.00 20.54 H new ATOM 0 HB3 PHE A 26 0.342 5.167 -4.670 1.00 20.54 H new ATOM 0 HD1 PHE A 26 0.688 4.288 -1.100 1.00 64.44 H new ATOM 0 HD2 PHE A 26 2.586 6.130 -4.501 1.00 3.20 H new ATOM 0 HE1 PHE A 26 2.864 4.252 0.094 1.00 5.31 H new ATOM 0 HE2 PHE A 26 4.767 6.074 -3.312 1.00 22.30 H new ATOM 0 HZ PHE A 26 4.906 5.143 -1.011 1.00 45.02 H new ATOM 429 N HIS A 27 -0.346 7.991 -5.215 1.00 23.32 N ATOM 430 CA HIS A 27 0.216 9.152 -5.892 1.00 3.31 C ATOM 431 C HIS A 27 -0.587 10.426 -5.588 1.00 5.22 C ATOM 432 O HIS A 27 -0.079 11.529 -5.793 1.00 11.31 O ATOM 433 CB HIS A 27 0.333 8.880 -7.399 1.00 24.40 C ATOM 434 CG HIS A 27 1.426 9.697 -8.046 1.00 1.22 C ATOM 435 ND1 HIS A 27 1.264 10.666 -9.009 1.00 4.44 N ATOM 436 CD2 HIS A 27 2.767 9.604 -7.778 1.00 13.14 C ATOM 437 CE1 HIS A 27 2.481 11.147 -9.311 1.00 20.32 C ATOM 438 NE2 HIS A 27 3.432 10.534 -8.584 1.00 4.41 N ATOM 0 H HIS A 27 -0.957 7.420 -5.799 1.00 23.32 H new ATOM 0 HA HIS A 27 1.221 9.327 -5.507 1.00 3.31 H new ATOM 0 HB2 HIS A 27 0.531 7.820 -7.560 1.00 24.40 H new ATOM 0 HB3 HIS A 27 -0.619 9.104 -7.881 1.00 24.40 H new ATOM 0 HD2 HIS A 27 3.229 8.932 -7.070 1.00 13.14 H new ATOM 0 HE1 HIS A 27 2.670 11.922 -10.039 1.00 20.32 H new ATOM 0 HE2 HIS A 27 4.436 10.711 -8.614 1.00 4.41 H new ATOM 446 N CYS A 28 -1.815 10.301 -5.073 1.00 2.43 N ATOM 447 CA CYS A 28 -2.609 11.428 -4.606 1.00 61.23 C ATOM 448 C CYS A 28 -2.294 11.724 -3.146 1.00 13.12 C ATOM 449 O CYS A 28 -1.628 12.719 -2.862 1.00 53.34 O ATOM 450 CB CYS A 28 -4.106 11.171 -4.817 1.00 72.12 C ATOM 451 SG CYS A 28 -4.494 11.500 -6.549 1.00 63.23 S ATOM 0 H CYS A 28 -2.285 9.402 -4.970 1.00 2.43 H new ATOM 0 HA CYS A 28 -2.346 12.307 -5.194 1.00 61.23 H new ATOM 0 HB2 CYS A 28 -4.355 10.141 -4.560 1.00 72.12 H new ATOM 0 HB3 CYS A 28 -4.698 11.814 -4.166 1.00 72.12 H new ATOM 0 HG CYS A 28 -5.759 11.288 -6.758 1.00 63.23 H new ATOM 457 N LYS A 29 -2.808 10.921 -2.211 1.00 5.22 N ATOM 458 CA LYS A 29 -2.842 11.300 -0.805 1.00 23.31 C ATOM 459 C LYS A 29 -1.797 10.514 -0.034 1.00 64.33 C ATOM 460 O LYS A 29 -1.754 9.284 -0.077 1.00 23.12 O ATOM 461 CB LYS A 29 -4.256 11.232 -0.201 1.00 34.34 C ATOM 462 CG LYS A 29 -4.960 9.868 -0.191 1.00 25.43 C ATOM 463 CD LYS A 29 -5.782 9.570 -1.452 1.00 35.35 C ATOM 464 CE LYS A 29 -7.058 10.423 -1.492 1.00 24.14 C ATOM 465 NZ LYS A 29 -7.939 10.065 -2.619 1.00 35.30 N ATOM 0 H LYS A 29 -3.206 10.003 -2.408 1.00 5.22 H new ATOM 0 HA LYS A 29 -2.577 12.354 -0.722 1.00 23.31 H new ATOM 0 HB2 LYS A 29 -4.199 11.588 0.828 1.00 34.34 H new ATOM 0 HB3 LYS A 29 -4.888 11.932 -0.747 1.00 34.34 H new ATOM 0 HG2 LYS A 29 -4.210 9.087 -0.068 1.00 25.43 H new ATOM 0 HG3 LYS A 29 -5.618 9.818 0.677 1.00 25.43 H new ATOM 0 HD2 LYS A 29 -5.180 9.769 -2.338 1.00 35.35 H new ATOM 0 HD3 LYS A 29 -6.046 8.513 -1.477 1.00 35.35 H new ATOM 0 HE2 LYS A 29 -7.603 10.301 -0.556 1.00 24.14 H new ATOM 0 HE3 LYS A 29 -6.786 11.476 -1.568 1.00 24.14 H new ATOM 0 HZ1 LYS A 29 -8.761 10.702 -2.633 1.00 35.30 H new ATOM 0 HZ2 LYS A 29 -7.415 10.157 -3.512 1.00 35.30 H new ATOM 0 HZ3 LYS A 29 -8.263 9.083 -2.508 1.00 35.30 H new ATOM 479 N LYS A 30 -0.943 11.229 0.700 1.00 1.12 N ATOM 480 CA LYS A 30 0.060 10.582 1.543 1.00 34.50 C ATOM 481 C LYS A 30 -0.593 9.796 2.683 1.00 42.22 C ATOM 482 O LYS A 30 0.006 8.825 3.156 1.00 14.45 O ATOM 483 CB LYS A 30 1.113 11.581 2.053 1.00 34.44 C ATOM 484 CG LYS A 30 0.561 12.824 2.779 1.00 5.30 C ATOM 485 CD LYS A 30 0.482 14.086 1.907 1.00 1.01 C ATOM 486 CE LYS A 30 1.874 14.595 1.531 1.00 60.52 C ATOM 487 NZ LYS A 30 1.848 15.957 0.963 1.00 23.23 N ATOM 0 H LYS A 30 -0.926 12.248 0.727 1.00 1.12 H new ATOM 0 HA LYS A 30 0.593 9.862 0.922 1.00 34.50 H new ATOM 0 HB2 LYS A 30 1.786 11.056 2.731 1.00 34.44 H new ATOM 0 HB3 LYS A 30 1.711 11.914 1.205 1.00 34.44 H new ATOM 0 HG2 LYS A 30 -0.435 12.596 3.158 1.00 5.30 H new ATOM 0 HG3 LYS A 30 1.190 13.034 3.644 1.00 5.30 H new ATOM 0 HD2 LYS A 30 -0.084 13.869 1.001 1.00 1.01 H new ATOM 0 HD3 LYS A 30 -0.060 14.866 2.442 1.00 1.01 H new ATOM 0 HE2 LYS A 30 2.511 14.587 2.416 1.00 60.52 H new ATOM 0 HE3 LYS A 30 2.323 13.913 0.809 1.00 60.52 H new ATOM 0 HZ1 LYS A 30 2.816 16.253 0.726 1.00 23.23 H new ATOM 0 HZ2 LYS A 30 1.264 15.963 0.103 1.00 23.23 H new ATOM 0 HZ3 LYS A 30 1.446 16.616 1.660 1.00 23.23 H new ATOM 501 N TYR A 31 -1.799 10.175 3.108 1.00 53.02 N ATOM 502 CA TYR A 31 -2.586 9.523 4.142 1.00 60.43 C ATOM 503 C TYR A 31 -4.041 9.526 3.674 1.00 74.42 C ATOM 504 O TYR A 31 -4.501 10.520 3.120 1.00 64.31 O ATOM 505 CB TYR A 31 -2.440 10.301 5.462 1.00 34.31 C ATOM 506 CG TYR A 31 -1.130 10.070 6.194 1.00 24.41 C ATOM 507 CD1 TYR A 31 -1.020 8.979 7.070 1.00 0.13 C ATOM 508 CD2 TYR A 31 -0.021 10.918 6.007 1.00 64.23 C ATOM 509 CE1 TYR A 31 0.194 8.694 7.712 1.00 15.04 C ATOM 510 CE2 TYR A 31 1.204 10.642 6.647 1.00 73.53 C ATOM 511 CZ TYR A 31 1.324 9.509 7.485 1.00 34.12 C ATOM 512 OH TYR A 31 2.527 9.162 8.013 1.00 22.33 O ATOM 0 H TYR A 31 -2.273 10.989 2.716 1.00 53.02 H new ATOM 0 HA TYR A 31 -2.248 8.501 4.313 1.00 60.43 H new ATOM 0 HB2 TYR A 31 -2.541 11.366 5.253 1.00 34.31 H new ATOM 0 HB3 TYR A 31 -3.263 10.027 6.122 1.00 34.31 H new ATOM 0 HD1 TYR A 31 -1.880 8.352 7.252 1.00 0.13 H new ATOM 0 HD2 TYR A 31 -0.110 11.785 5.369 1.00 64.23 H new ATOM 0 HE1 TYR A 31 0.264 7.849 8.381 1.00 15.04 H new ATOM 0 HE2 TYR A 31 2.051 11.295 6.498 1.00 73.53 H new ATOM 0 HH TYR A 31 3.199 9.829 7.761 1.00 22.33 H new ATOM 522 N LEU A 32 -4.767 8.431 3.904 1.00 60.52 N ATOM 523 CA LEU A 32 -6.229 8.375 3.815 1.00 3.13 C ATOM 524 C LEU A 32 -6.793 8.761 5.188 1.00 60.52 C ATOM 525 O LEU A 32 -6.181 8.394 6.193 1.00 4.11 O ATOM 526 CB LEU A 32 -6.658 6.923 3.533 1.00 43.44 C ATOM 527 CG LEU A 32 -6.264 6.313 2.178 1.00 51.45 C ATOM 528 CD1 LEU A 32 -6.623 4.825 2.215 1.00 12.32 C ATOM 529 CD2 LEU A 32 -6.984 6.946 0.987 1.00 21.51 C ATOM 0 H LEU A 32 -4.347 7.538 4.163 1.00 60.52 H new ATOM 0 HA LEU A 32 -6.586 9.040 3.028 1.00 3.13 H new ATOM 0 HB2 LEU A 32 -6.243 6.292 4.319 1.00 43.44 H new ATOM 0 HB3 LEU A 32 -7.743 6.870 3.622 1.00 43.44 H new ATOM 0 HG LEU A 32 -5.198 6.491 2.038 1.00 51.45 H new ATOM 0 HD11 LEU A 32 -6.355 4.362 1.265 1.00 12.32 H new ATOM 0 HD12 LEU A 32 -6.076 4.339 3.023 1.00 12.32 H new ATOM 0 HD13 LEU A 32 -7.694 4.713 2.384 1.00 12.32 H new ATOM 0 HD21 LEU A 32 -6.656 6.465 0.066 1.00 21.51 H new ATOM 0 HD22 LEU A 32 -8.060 6.815 1.101 1.00 21.51 H new ATOM 0 HD23 LEU A 32 -6.750 8.010 0.944 1.00 21.51 H new ATOM 541 N SER A 33 -7.966 9.388 5.282 1.00 32.33 N ATOM 542 CA SER A 33 -8.711 9.446 6.548 1.00 20.41 C ATOM 543 C SER A 33 -9.363 8.083 6.857 1.00 34.10 C ATOM 544 O SER A 33 -9.243 7.131 6.080 1.00 55.53 O ATOM 545 CB SER A 33 -9.762 10.565 6.515 1.00 52.43 C ATOM 546 OG SER A 33 -9.301 11.691 5.792 1.00 73.22 O ATOM 0 H SER A 33 -8.422 9.862 4.503 1.00 32.33 H new ATOM 0 HA SER A 33 -8.007 9.674 7.348 1.00 20.41 H new ATOM 0 HB2 SER A 33 -10.679 10.190 6.060 1.00 52.43 H new ATOM 0 HB3 SER A 33 -10.010 10.863 7.534 1.00 52.43 H new ATOM 0 HG SER A 33 -9.994 12.384 5.789 1.00 73.22 H new ATOM 552 N LEU A 34 -10.077 7.985 7.985 1.00 40.21 N ATOM 553 CA LEU A 34 -10.772 6.772 8.417 1.00 3.31 C ATOM 554 C LEU A 34 -11.837 6.370 7.394 1.00 64.55 C ATOM 555 O LEU A 34 -11.787 5.264 6.859 1.00 72.31 O ATOM 556 CB LEU A 34 -11.395 6.994 9.810 1.00 32.12 C ATOM 557 CG LEU A 34 -10.444 6.813 11.012 1.00 31.34 C ATOM 558 CD1 LEU A 34 -10.107 5.336 11.234 1.00 12.00 C ATOM 559 CD2 LEU A 34 -9.144 7.625 10.925 1.00 62.45 C ATOM 0 H LEU A 34 -10.188 8.764 8.634 1.00 40.21 H new ATOM 0 HA LEU A 34 -10.053 5.955 8.486 1.00 3.31 H new ATOM 0 HB2 LEU A 34 -11.806 8.003 9.846 1.00 32.12 H new ATOM 0 HB3 LEU A 34 -12.231 6.305 9.926 1.00 32.12 H new ATOM 0 HG LEU A 34 -11.000 7.206 11.863 1.00 31.34 H new ATOM 0 HD11 LEU A 34 -9.436 5.240 12.087 1.00 12.00 H new ATOM 0 HD12 LEU A 34 -11.023 4.779 11.429 1.00 12.00 H new ATOM 0 HD13 LEU A 34 -9.622 4.936 10.344 1.00 12.00 H new ATOM 0 HD21 LEU A 34 -8.537 7.437 11.811 1.00 62.45 H new ATOM 0 HD22 LEU A 34 -8.589 7.329 10.035 1.00 62.45 H new ATOM 0 HD23 LEU A 34 -9.382 8.687 10.867 1.00 62.45 H new ATOM 571 N THR A 35 -12.775 7.267 7.088 1.00 41.04 N ATOM 572 CA THR A 35 -13.838 7.009 6.122 1.00 13.11 C ATOM 573 C THR A 35 -13.269 6.707 4.736 1.00 71.54 C ATOM 574 O THR A 35 -13.777 5.807 4.067 1.00 14.10 O ATOM 575 CB THR A 35 -14.789 8.211 6.121 1.00 31.42 C ATOM 576 OG1 THR A 35 -15.224 8.412 7.451 1.00 14.31 O ATOM 577 CG2 THR A 35 -16.018 8.044 5.227 1.00 55.03 C ATOM 0 H THR A 35 -12.817 8.196 7.506 1.00 41.04 H new ATOM 0 HA THR A 35 -14.398 6.119 6.408 1.00 13.11 H new ATOM 0 HB THR A 35 -14.235 9.059 5.718 1.00 31.42 H new ATOM 0 HG1 THR A 35 -15.835 9.178 7.483 1.00 14.31 H new ATOM 0 HG21 THR A 35 -16.636 8.940 5.286 1.00 55.03 H new ATOM 0 HG22 THR A 35 -15.700 7.890 4.196 1.00 55.03 H new ATOM 0 HG23 THR A 35 -16.596 7.182 5.561 1.00 55.03 H new ATOM 585 N GLU A 36 -12.196 7.392 4.328 1.00 1.13 N ATOM 586 CA GLU A 36 -11.501 7.143 3.080 1.00 71.23 C ATOM 587 C GLU A 36 -11.023 5.692 3.022 1.00 13.44 C ATOM 588 O GLU A 36 -11.322 5.009 2.053 1.00 5.30 O ATOM 589 CB GLU A 36 -10.310 8.091 2.908 1.00 51.32 C ATOM 590 CG GLU A 36 -10.570 9.589 3.082 1.00 55.25 C ATOM 591 CD GLU A 36 -11.716 10.153 2.253 1.00 21.25 C ATOM 592 OE1 GLU A 36 -12.868 10.052 2.727 1.00 40.01 O ATOM 593 OE2 GLU A 36 -11.450 10.763 1.194 1.00 45.24 O ATOM 0 H GLU A 36 -11.785 8.149 4.874 1.00 1.13 H new ATOM 0 HA GLU A 36 -12.202 7.325 2.265 1.00 71.23 H new ATOM 0 HB2 GLU A 36 -9.541 7.798 3.622 1.00 51.32 H new ATOM 0 HB3 GLU A 36 -9.896 7.935 1.912 1.00 51.32 H new ATOM 0 HG2 GLU A 36 -10.774 9.785 4.135 1.00 55.25 H new ATOM 0 HG3 GLU A 36 -9.659 10.131 2.828 1.00 55.25 H new ATOM 600 N ARG A 37 -10.348 5.180 4.062 1.00 42.42 N ATOM 601 CA ARG A 37 -9.966 3.762 4.120 1.00 0.34 C ATOM 602 C ARG A 37 -11.168 2.852 3.921 1.00 21.40 C ATOM 603 O ARG A 37 -11.025 1.826 3.266 1.00 15.40 O ATOM 604 CB ARG A 37 -9.284 3.407 5.449 1.00 45.14 C ATOM 605 CG ARG A 37 -7.802 3.796 5.490 1.00 40.02 C ATOM 606 CD ARG A 37 -7.221 3.674 6.903 1.00 45.23 C ATOM 607 NE ARG A 37 -7.510 2.368 7.526 1.00 0.04 N ATOM 608 CZ ARG A 37 -7.737 2.157 8.829 1.00 71.13 C ATOM 609 NH1 ARG A 37 -7.575 3.145 9.706 1.00 53.12 N ATOM 610 NH2 ARG A 37 -8.124 0.943 9.217 1.00 41.41 N ATOM 0 H ARG A 37 -10.056 5.726 4.873 1.00 42.42 H new ATOM 0 HA ARG A 37 -9.257 3.604 3.307 1.00 0.34 H new ATOM 0 HB2 ARG A 37 -9.807 3.908 6.264 1.00 45.14 H new ATOM 0 HB3 ARG A 37 -9.377 2.335 5.622 1.00 45.14 H new ATOM 0 HG2 ARG A 37 -7.239 3.157 4.809 1.00 40.02 H new ATOM 0 HG3 ARG A 37 -7.685 4.820 5.136 1.00 40.02 H new ATOM 0 HD2 ARG A 37 -6.142 3.822 6.862 1.00 45.23 H new ATOM 0 HD3 ARG A 37 -7.628 4.469 7.529 1.00 45.23 H new ATOM 0 HE ARG A 37 -7.539 1.555 6.911 1.00 0.04 H new ATOM 0 HH11 ARG A 37 -7.277 4.067 9.387 1.00 53.12 H new ATOM 0 HH12 ARG A 37 -7.749 2.980 10.698 1.00 53.12 H new ATOM 0 HH21 ARG A 37 -8.241 0.200 8.528 1.00 41.41 H new ATOM 0 HH22 ARG A 37 -8.303 0.756 10.204 1.00 41.41 H new ATOM 624 N SER A 38 -12.326 3.201 4.473 1.00 54.05 N ATOM 625 CA SER A 38 -13.537 2.419 4.300 1.00 21.31 C ATOM 626 C SER A 38 -14.034 2.464 2.840 1.00 1.03 C ATOM 627 O SER A 38 -14.652 1.498 2.389 1.00 35.23 O ATOM 628 CB SER A 38 -14.573 2.903 5.324 1.00 23.40 C ATOM 629 OG SER A 38 -15.345 1.844 5.859 1.00 4.43 O ATOM 0 H SER A 38 -12.447 4.033 5.051 1.00 54.05 H new ATOM 0 HA SER A 38 -13.342 1.364 4.491 1.00 21.31 H new ATOM 0 HB2 SER A 38 -14.062 3.421 6.135 1.00 23.40 H new ATOM 0 HB3 SER A 38 -15.235 3.628 4.850 1.00 23.40 H new ATOM 0 HG SER A 38 -15.988 2.202 6.506 1.00 4.43 H new ATOM 635 N GLN A 39 -13.755 3.523 2.068 1.00 1.51 N ATOM 636 CA GLN A 39 -14.047 3.575 0.632 1.00 44.02 C ATOM 637 C GLN A 39 -13.172 2.540 -0.064 1.00 40.13 C ATOM 638 O GLN A 39 -13.691 1.580 -0.627 1.00 73.22 O ATOM 639 CB GLN A 39 -13.834 4.982 0.030 1.00 60.11 C ATOM 640 CG GLN A 39 -14.751 6.043 0.660 1.00 74.51 C ATOM 641 CD GLN A 39 -14.563 7.454 0.100 1.00 20.52 C ATOM 642 OE1 GLN A 39 -15.538 8.147 -0.188 1.00 72.22 O ATOM 643 NE2 GLN A 39 -13.332 7.931 -0.001 1.00 61.53 N ATOM 0 H GLN A 39 -13.318 4.372 2.426 1.00 1.51 H new ATOM 0 HA GLN A 39 -15.102 3.348 0.478 1.00 44.02 H new ATOM 0 HB2 GLN A 39 -12.794 5.278 0.169 1.00 60.11 H new ATOM 0 HB3 GLN A 39 -14.014 4.944 -1.044 1.00 60.11 H new ATOM 0 HG2 GLN A 39 -15.788 5.742 0.513 1.00 74.51 H new ATOM 0 HG3 GLN A 39 -14.575 6.066 1.735 1.00 74.51 H new ATOM 0 HE21 GLN A 39 -12.535 7.342 0.242 1.00 61.53 H new ATOM 0 HE22 GLN A 39 -13.180 8.887 -0.322 1.00 61.53 H new ATOM 652 N ILE A 40 -11.850 2.678 0.064 1.00 25.53 N ATOM 653 CA ILE A 40 -10.858 1.848 -0.630 1.00 3.01 C ATOM 654 C ILE A 40 -10.940 0.379 -0.158 1.00 63.12 C ATOM 655 O ILE A 40 -10.383 -0.521 -0.778 1.00 13.41 O ATOM 656 CB ILE A 40 -9.445 2.470 -0.448 1.00 51.11 C ATOM 657 CG1 ILE A 40 -9.375 4.005 -0.578 1.00 40.51 C ATOM 658 CG2 ILE A 40 -8.411 1.889 -1.423 1.00 54.04 C ATOM 659 CD1 ILE A 40 -10.099 4.564 -1.797 1.00 44.33 C ATOM 0 H ILE A 40 -11.429 3.385 0.666 1.00 25.53 H new ATOM 0 HA ILE A 40 -11.073 1.830 -1.698 1.00 3.01 H new ATOM 0 HB ILE A 40 -9.211 2.203 0.582 1.00 51.11 H new ATOM 0 HG12 ILE A 40 -9.800 4.454 0.320 1.00 40.51 H new ATOM 0 HG13 ILE A 40 -8.329 4.307 -0.621 1.00 40.51 H new ATOM 0 HG21 ILE A 40 -7.443 2.360 -1.250 1.00 54.04 H new ATOM 0 HG22 ILE A 40 -8.325 0.814 -1.264 1.00 54.04 H new ATOM 0 HG23 ILE A 40 -8.730 2.080 -2.448 1.00 54.04 H new ATOM 0 HD11 ILE A 40 -10.001 5.649 -1.813 1.00 44.33 H new ATOM 0 HD12 ILE A 40 -9.661 4.147 -2.704 1.00 44.33 H new ATOM 0 HD13 ILE A 40 -11.154 4.296 -1.748 1.00 44.33 H new ATOM 671 N ALA A 41 -11.654 0.122 0.936 1.00 20.10 N ATOM 672 CA ALA A 41 -11.924 -1.203 1.467 1.00 73.41 C ATOM 673 C ALA A 41 -13.127 -1.790 0.741 1.00 4.54 C ATOM 674 O ALA A 41 -13.001 -2.840 0.106 1.00 2.21 O ATOM 675 CB ALA A 41 -12.134 -1.131 2.984 1.00 15.13 C ATOM 0 H ALA A 41 -12.075 0.864 1.495 1.00 20.10 H new ATOM 0 HA ALA A 41 -11.072 -1.862 1.298 1.00 73.41 H new ATOM 0 HB1 ALA A 41 -12.336 -2.130 3.371 1.00 15.13 H new ATOM 0 HB2 ALA A 41 -11.236 -0.733 3.457 1.00 15.13 H new ATOM 0 HB3 ALA A 41 -12.980 -0.479 3.204 1.00 15.13 H new ATOM 681 N HIS A 42 -14.282 -1.115 0.813 1.00 42.01 N ATOM 682 CA HIS A 42 -15.502 -1.610 0.188 1.00 23.21 C ATOM 683 C HIS A 42 -15.280 -1.778 -1.313 1.00 35.40 C ATOM 684 O HIS A 42 -15.645 -2.821 -1.865 1.00 11.40 O ATOM 685 CB HIS A 42 -16.681 -0.668 0.476 1.00 41.11 C ATOM 686 CG HIS A 42 -18.040 -1.292 0.247 1.00 63.54 C ATOM 687 ND1 HIS A 42 -19.064 -1.318 1.166 1.00 33.31 N ATOM 688 CD2 HIS A 42 -18.497 -1.913 -0.889 1.00 75.15 C ATOM 689 CE1 HIS A 42 -20.104 -1.954 0.608 1.00 61.41 C ATOM 690 NE2 HIS A 42 -19.795 -2.372 -0.631 1.00 2.12 N ATOM 0 H HIS A 42 -14.391 -0.225 1.299 1.00 42.01 H new ATOM 0 HA HIS A 42 -15.750 -2.583 0.612 1.00 23.21 H new ATOM 0 HB2 HIS A 42 -16.618 -0.330 1.510 1.00 41.11 H new ATOM 0 HB3 HIS A 42 -16.588 0.216 -0.155 1.00 41.11 H new ATOM 0 HD2 HIS A 42 -17.953 -2.027 -1.815 1.00 75.15 H new ATOM 0 HE1 HIS A 42 -21.059 -2.109 1.088 1.00 61.41 H new ATOM 0 HE2 HIS A 42 -20.388 -2.915 -1.259 1.00 2.12 H new ATOM 698 N ALA A 43 -14.625 -0.797 -1.943 1.00 12.23 N ATOM 699 CA ALA A 43 -14.385 -0.755 -3.381 1.00 33.53 C ATOM 700 C ALA A 43 -13.624 -1.978 -3.890 1.00 55.11 C ATOM 701 O ALA A 43 -13.706 -2.322 -5.071 1.00 23.14 O ATOM 702 CB ALA A 43 -13.637 0.530 -3.727 1.00 23.12 C ATOM 0 H ALA A 43 -14.239 0.008 -1.450 1.00 12.23 H new ATOM 0 HA ALA A 43 -15.353 -0.770 -3.882 1.00 33.53 H new ATOM 0 HB1 ALA A 43 -13.455 0.567 -4.801 1.00 23.12 H new ATOM 0 HB2 ALA A 43 -14.236 1.391 -3.431 1.00 23.12 H new ATOM 0 HB3 ALA A 43 -12.685 0.551 -3.197 1.00 23.12 H new ATOM 708 N LEU A 44 -12.921 -2.671 -2.996 1.00 55.34 N ATOM 709 CA LEU A 44 -12.028 -3.768 -3.309 1.00 15.40 C ATOM 710 C LEU A 44 -12.436 -5.030 -2.560 1.00 43.14 C ATOM 711 O LEU A 44 -11.656 -5.978 -2.532 1.00 41.54 O ATOM 712 CB LEU A 44 -10.594 -3.354 -2.960 1.00 54.34 C ATOM 713 CG LEU A 44 -10.096 -2.105 -3.704 1.00 44.21 C ATOM 714 CD1 LEU A 44 -8.664 -1.838 -3.256 1.00 25.44 C ATOM 715 CD2 LEU A 44 -10.182 -2.260 -5.228 1.00 43.04 C ATOM 0 H LEU A 44 -12.965 -2.470 -1.997 1.00 55.34 H new ATOM 0 HA LEU A 44 -12.086 -3.994 -4.374 1.00 15.40 H new ATOM 0 HB2 LEU A 44 -10.532 -3.172 -1.887 1.00 54.34 H new ATOM 0 HB3 LEU A 44 -9.925 -4.185 -3.181 1.00 54.34 H new ATOM 0 HG LEU A 44 -10.737 -1.259 -3.457 1.00 44.21 H new ATOM 0 HD11 LEU A 44 -8.281 -0.955 -3.768 1.00 25.44 H new ATOM 0 HD12 LEU A 44 -8.645 -1.670 -2.179 1.00 25.44 H new ATOM 0 HD13 LEU A 44 -8.040 -2.698 -3.500 1.00 25.44 H new ATOM 0 HD21 LEU A 44 -9.819 -1.351 -5.707 1.00 43.04 H new ATOM 0 HD22 LEU A 44 -9.570 -3.106 -5.543 1.00 43.04 H new ATOM 0 HD23 LEU A 44 -11.218 -2.434 -5.518 1.00 43.04 H new ATOM 727 N LYS A 45 -13.625 -5.064 -1.941 1.00 2.23 N ATOM 728 CA LYS A 45 -14.140 -6.190 -1.154 1.00 55.04 C ATOM 729 C LYS A 45 -13.312 -6.498 0.101 1.00 43.04 C ATOM 730 O LYS A 45 -13.582 -7.486 0.790 1.00 11.24 O ATOM 731 CB LYS A 45 -14.301 -7.424 -2.078 1.00 23.11 C ATOM 732 CG LYS A 45 -15.764 -7.788 -2.313 1.00 20.53 C ATOM 733 CD LYS A 45 -16.329 -8.644 -1.181 1.00 15.20 C ATOM 734 CE LYS A 45 -17.781 -8.939 -1.536 1.00 73.21 C ATOM 735 NZ LYS A 45 -18.481 -9.736 -0.513 1.00 63.42 N ATOM 0 H LYS A 45 -14.276 -4.280 -1.977 1.00 2.23 H new ATOM 0 HA LYS A 45 -15.117 -5.905 -0.763 1.00 55.04 H new ATOM 0 HB2 LYS A 45 -13.821 -7.222 -3.036 1.00 23.11 H new ATOM 0 HB3 LYS A 45 -13.784 -8.276 -1.636 1.00 23.11 H new ATOM 0 HG2 LYS A 45 -16.354 -6.876 -2.407 1.00 20.53 H new ATOM 0 HG3 LYS A 45 -15.857 -8.327 -3.256 1.00 20.53 H new ATOM 0 HD2 LYS A 45 -15.761 -9.568 -1.075 1.00 15.20 H new ATOM 0 HD3 LYS A 45 -16.263 -8.118 -0.229 1.00 15.20 H new ATOM 0 HE2 LYS A 45 -18.311 -7.997 -1.679 1.00 73.21 H new ATOM 0 HE3 LYS A 45 -17.814 -9.471 -2.487 1.00 73.21 H new ATOM 0 HZ1 LYS A 45 -19.463 -9.902 -0.814 1.00 63.42 H new ATOM 0 HZ2 LYS A 45 -17.997 -10.648 -0.392 1.00 63.42 H new ATOM 0 HZ3 LYS A 45 -18.478 -9.221 0.390 1.00 63.42 H new ATOM 749 N LEU A 46 -12.322 -5.669 0.417 1.00 54.41 N ATOM 750 CA LEU A 46 -11.351 -5.891 1.476 1.00 4.55 C ATOM 751 C LEU A 46 -11.862 -5.294 2.784 1.00 51.33 C ATOM 752 O LEU A 46 -12.811 -4.511 2.812 1.00 61.32 O ATOM 753 CB LEU A 46 -10.007 -5.255 1.076 1.00 11.00 C ATOM 754 CG LEU A 46 -9.234 -6.074 0.026 1.00 23.42 C ATOM 755 CD1 LEU A 46 -8.164 -5.187 -0.602 1.00 31.25 C ATOM 756 CD2 LEU A 46 -8.549 -7.329 0.594 1.00 34.10 C ATOM 0 H LEU A 46 -12.171 -4.791 -0.079 1.00 54.41 H new ATOM 0 HA LEU A 46 -11.206 -6.961 1.623 1.00 4.55 H new ATOM 0 HB2 LEU A 46 -10.189 -4.254 0.684 1.00 11.00 H new ATOM 0 HB3 LEU A 46 -9.388 -5.141 1.966 1.00 11.00 H new ATOM 0 HG LEU A 46 -9.969 -6.414 -0.703 1.00 23.42 H new ATOM 0 HD11 LEU A 46 -7.610 -5.757 -1.348 1.00 31.25 H new ATOM 0 HD12 LEU A 46 -8.637 -4.329 -1.079 1.00 31.25 H new ATOM 0 HD13 LEU A 46 -7.479 -4.840 0.172 1.00 31.25 H new ATOM 0 HD21 LEU A 46 -8.026 -7.852 -0.207 1.00 34.10 H new ATOM 0 HD22 LEU A 46 -7.835 -7.037 1.364 1.00 34.10 H new ATOM 0 HD23 LEU A 46 -9.300 -7.989 1.028 1.00 34.10 H new ATOM 768 N SER A 47 -11.210 -5.661 3.883 1.00 11.23 N ATOM 769 CA SER A 47 -11.460 -5.095 5.199 1.00 11.20 C ATOM 770 C SER A 47 -10.680 -3.795 5.392 1.00 44.54 C ATOM 771 O SER A 47 -9.587 -3.645 4.843 1.00 11.21 O ATOM 772 CB SER A 47 -11.016 -6.113 6.248 1.00 13.02 C ATOM 773 OG SER A 47 -11.739 -7.318 6.078 1.00 34.22 O ATOM 0 H SER A 47 -10.480 -6.373 3.881 1.00 11.23 H new ATOM 0 HA SER A 47 -12.522 -4.871 5.299 1.00 11.20 H new ATOM 0 HB2 SER A 47 -9.947 -6.303 6.155 1.00 13.02 H new ATOM 0 HB3 SER A 47 -11.183 -5.715 7.249 1.00 13.02 H new ATOM 0 HG SER A 47 -11.451 -7.970 6.751 1.00 34.22 H new ATOM 779 N GLU A 48 -11.155 -2.911 6.273 1.00 5.24 N ATOM 780 CA GLU A 48 -10.484 -1.650 6.620 1.00 74.45 C ATOM 781 C GLU A 48 -9.056 -1.878 7.151 1.00 43.42 C ATOM 782 O GLU A 48 -8.203 -0.988 7.053 1.00 42.12 O ATOM 783 CB GLU A 48 -11.296 -0.910 7.695 1.00 4.20 C ATOM 784 CG GLU A 48 -12.697 -0.451 7.260 1.00 45.03 C ATOM 785 CD GLU A 48 -13.421 0.198 8.444 1.00 34.54 C ATOM 786 OE1 GLU A 48 -13.120 1.358 8.804 1.00 12.44 O ATOM 787 OE2 GLU A 48 -14.159 -0.512 9.173 1.00 71.12 O ATOM 0 H GLU A 48 -12.032 -3.051 6.775 1.00 5.24 H new ATOM 0 HA GLU A 48 -10.419 -1.058 5.707 1.00 74.45 H new ATOM 0 HB2 GLU A 48 -11.398 -1.562 8.563 1.00 4.20 H new ATOM 0 HB3 GLU A 48 -10.729 -0.037 8.018 1.00 4.20 H new ATOM 0 HG2 GLU A 48 -12.618 0.259 6.437 1.00 45.03 H new ATOM 0 HG3 GLU A 48 -13.271 -1.302 6.893 1.00 45.03 H new ATOM 794 N VAL A 49 -8.795 -3.055 7.725 1.00 31.44 N ATOM 795 CA VAL A 49 -7.489 -3.491 8.205 1.00 75.42 C ATOM 796 C VAL A 49 -6.608 -3.969 7.040 1.00 62.22 C ATOM 797 O VAL A 49 -5.462 -3.538 6.964 1.00 62.11 O ATOM 798 CB VAL A 49 -7.701 -4.563 9.294 1.00 73.31 C ATOM 799 CG1 VAL A 49 -6.408 -5.278 9.698 1.00 43.04 C ATOM 800 CG2 VAL A 49 -8.330 -3.940 10.554 1.00 20.12 C ATOM 0 H VAL A 49 -9.521 -3.757 7.872 1.00 31.44 H new ATOM 0 HA VAL A 49 -6.947 -2.658 8.654 1.00 75.42 H new ATOM 0 HB VAL A 49 -8.371 -5.302 8.855 1.00 73.31 H new ATOM 0 HG11 VAL A 49 -6.627 -6.019 10.467 1.00 43.04 H new ATOM 0 HG12 VAL A 49 -5.979 -5.774 8.827 1.00 43.04 H new ATOM 0 HG13 VAL A 49 -5.696 -4.550 10.088 1.00 43.04 H new ATOM 0 HG21 VAL A 49 -8.471 -4.712 11.310 1.00 20.12 H new ATOM 0 HG22 VAL A 49 -7.670 -3.166 10.945 1.00 20.12 H new ATOM 0 HG23 VAL A 49 -9.294 -3.500 10.300 1.00 20.12 H new ATOM 810 N GLN A 50 -7.101 -4.805 6.114 1.00 52.11 N ATOM 811 CA GLN A 50 -6.328 -5.229 4.943 1.00 21.24 C ATOM 812 C GLN A 50 -5.705 -4.022 4.232 1.00 22.14 C ATOM 813 O GLN A 50 -4.507 -4.023 3.942 1.00 31.11 O ATOM 814 CB GLN A 50 -7.237 -5.968 3.955 1.00 74.54 C ATOM 815 CG GLN A 50 -7.769 -7.335 4.405 1.00 62.22 C ATOM 816 CD GLN A 50 -6.738 -8.453 4.331 1.00 32.41 C ATOM 817 OE1 GLN A 50 -5.728 -8.377 3.642 1.00 32.11 O ATOM 818 NE2 GLN A 50 -6.939 -9.533 5.051 1.00 14.20 N ATOM 0 H GLN A 50 -8.040 -5.202 6.157 1.00 52.11 H new ATOM 0 HA GLN A 50 -5.533 -5.890 5.288 1.00 21.24 H new ATOM 0 HB2 GLN A 50 -8.090 -5.327 3.731 1.00 74.54 H new ATOM 0 HB3 GLN A 50 -6.688 -6.105 3.023 1.00 74.54 H new ATOM 0 HG2 GLN A 50 -8.130 -7.254 5.430 1.00 62.22 H new ATOM 0 HG3 GLN A 50 -8.625 -7.602 3.786 1.00 62.22 H new ATOM 0 HE21 GLN A 50 -7.775 -9.612 5.630 1.00 14.20 H new ATOM 0 HE22 GLN A 50 -6.259 -10.293 5.031 1.00 14.20 H new ATOM 827 N VAL A 51 -6.507 -2.978 4.003 1.00 63.44 N ATOM 828 CA VAL A 51 -6.064 -1.779 3.309 1.00 24.43 C ATOM 829 C VAL A 51 -5.022 -1.029 4.144 1.00 13.02 C ATOM 830 O VAL A 51 -4.002 -0.626 3.587 1.00 42.05 O ATOM 831 CB VAL A 51 -7.267 -0.893 2.929 1.00 72.22 C ATOM 832 CG1 VAL A 51 -6.829 0.249 2.000 1.00 43.41 C ATOM 833 CG2 VAL A 51 -8.368 -1.700 2.222 1.00 51.14 C ATOM 0 H VAL A 51 -7.483 -2.947 4.297 1.00 63.44 H new ATOM 0 HA VAL A 51 -5.578 -2.067 2.377 1.00 24.43 H new ATOM 0 HB VAL A 51 -7.664 -0.488 3.860 1.00 72.22 H new ATOM 0 HG11 VAL A 51 -7.693 0.862 1.744 1.00 43.41 H new ATOM 0 HG12 VAL A 51 -6.085 0.864 2.506 1.00 43.41 H new ATOM 0 HG13 VAL A 51 -6.398 -0.168 1.090 1.00 43.41 H new ATOM 0 HG21 VAL A 51 -9.198 -1.040 1.971 1.00 51.14 H new ATOM 0 HG22 VAL A 51 -7.967 -2.142 1.310 1.00 51.14 H new ATOM 0 HG23 VAL A 51 -8.721 -2.491 2.884 1.00 51.14 H new ATOM 843 N LYS A 52 -5.228 -0.845 5.463 1.00 63.34 N ATOM 844 CA LYS A 52 -4.253 -0.129 6.289 1.00 60.44 C ATOM 845 C LYS A 52 -2.877 -0.780 6.185 1.00 42.04 C ATOM 846 O LYS A 52 -1.876 -0.072 6.082 1.00 23.42 O ATOM 847 CB LYS A 52 -4.736 0.067 7.745 1.00 1.05 C ATOM 848 CG LYS A 52 -4.306 -0.997 8.769 1.00 15.20 C ATOM 849 CD LYS A 52 -4.746 -0.717 10.212 1.00 4.24 C ATOM 850 CE LYS A 52 -4.818 -2.056 10.956 1.00 40.25 C ATOM 851 NZ LYS A 52 -5.046 -1.913 12.405 1.00 15.52 N ATOM 0 H LYS A 52 -6.049 -1.179 5.967 1.00 63.34 H new ATOM 0 HA LYS A 52 -4.155 0.882 5.893 1.00 60.44 H new ATOM 0 HB2 LYS A 52 -4.380 1.037 8.093 1.00 1.05 H new ATOM 0 HB3 LYS A 52 -5.825 0.111 7.738 1.00 1.05 H new ATOM 0 HG2 LYS A 52 -4.711 -1.961 8.461 1.00 15.20 H new ATOM 0 HG3 LYS A 52 -3.220 -1.085 8.746 1.00 15.20 H new ATOM 0 HD2 LYS A 52 -4.040 -0.047 10.702 1.00 4.24 H new ATOM 0 HD3 LYS A 52 -5.717 -0.222 10.225 1.00 4.24 H new ATOM 0 HE2 LYS A 52 -5.620 -2.658 10.528 1.00 40.25 H new ATOM 0 HE3 LYS A 52 -3.889 -2.602 10.795 1.00 40.25 H new ATOM 0 HZ1 LYS A 52 -5.084 -2.855 12.845 1.00 15.52 H new ATOM 0 HZ2 LYS A 52 -4.269 -1.365 12.826 1.00 15.52 H new ATOM 0 HZ3 LYS A 52 -5.946 -1.418 12.568 1.00 15.52 H new ATOM 865 N ILE A 53 -2.834 -2.117 6.202 1.00 71.13 N ATOM 866 CA ILE A 53 -1.592 -2.869 6.153 1.00 4.01 C ATOM 867 C ILE A 53 -0.923 -2.674 4.791 1.00 20.21 C ATOM 868 O ILE A 53 0.307 -2.598 4.736 1.00 42.52 O ATOM 869 CB ILE A 53 -1.848 -4.367 6.445 1.00 3.43 C ATOM 870 CG1 ILE A 53 -2.417 -4.577 7.864 1.00 1.20 C ATOM 871 CG2 ILE A 53 -0.547 -5.184 6.303 1.00 32.54 C ATOM 872 CD1 ILE A 53 -3.181 -5.890 8.015 1.00 11.32 C ATOM 0 H ILE A 53 -3.668 -2.703 6.250 1.00 71.13 H new ATOM 0 HA ILE A 53 -0.918 -2.496 6.925 1.00 4.01 H new ATOM 0 HB ILE A 53 -2.580 -4.713 5.715 1.00 3.43 H new ATOM 0 HG12 ILE A 53 -1.599 -4.555 8.584 1.00 1.20 H new ATOM 0 HG13 ILE A 53 -3.080 -3.747 8.109 1.00 1.20 H new ATOM 0 HG21 ILE A 53 -0.752 -6.234 6.513 1.00 32.54 H new ATOM 0 HG22 ILE A 53 -0.164 -5.085 5.287 1.00 32.54 H new ATOM 0 HG23 ILE A 53 0.196 -4.811 7.008 1.00 32.54 H new ATOM 0 HD11 ILE A 53 -3.556 -5.978 9.035 1.00 11.32 H new ATOM 0 HD12 ILE A 53 -4.019 -5.906 7.318 1.00 11.32 H new ATOM 0 HD13 ILE A 53 -2.515 -6.725 7.800 1.00 11.32 H new ATOM 884 N TRP A 54 -1.688 -2.618 3.700 1.00 73.44 N ATOM 885 CA TRP A 54 -1.091 -2.470 2.385 1.00 62.11 C ATOM 886 C TRP A 54 -0.461 -1.082 2.249 1.00 32.41 C ATOM 887 O TRP A 54 0.725 -0.991 1.933 1.00 12.30 O ATOM 888 CB TRP A 54 -2.102 -2.776 1.281 1.00 12.04 C ATOM 889 CG TRP A 54 -1.450 -3.144 -0.016 1.00 3.02 C ATOM 890 CD1 TRP A 54 -1.369 -4.395 -0.521 1.00 33.22 C ATOM 891 CD2 TRP A 54 -0.835 -2.273 -1.015 1.00 25.34 C ATOM 892 NE1 TRP A 54 -0.725 -4.365 -1.741 1.00 60.21 N ATOM 893 CE2 TRP A 54 -0.376 -3.082 -2.099 1.00 4.55 C ATOM 894 CE3 TRP A 54 -0.710 -0.876 -1.165 1.00 13.43 C ATOM 895 CZ2 TRP A 54 0.230 -2.535 -3.240 1.00 54.02 C ATOM 896 CZ3 TRP A 54 -0.138 -0.317 -2.320 1.00 61.23 C ATOM 897 CH2 TRP A 54 0.356 -1.142 -3.344 1.00 23.35 C ATOM 0 H TRP A 54 -2.707 -2.672 3.706 1.00 73.44 H new ATOM 0 HA TRP A 54 -0.291 -3.202 2.271 1.00 62.11 H new ATOM 0 HB2 TRP A 54 -2.748 -3.593 1.602 1.00 12.04 H new ATOM 0 HB3 TRP A 54 -2.740 -1.906 1.128 1.00 12.04 H new ATOM 0 HD1 TRP A 54 -1.751 -5.284 -0.042 1.00 33.22 H new ATOM 0 HE1 TRP A 54 -0.531 -5.191 -2.307 1.00 60.21 H new ATOM 0 HE3 TRP A 54 -1.060 -0.225 -0.378 1.00 13.43 H new ATOM 0 HZ2 TRP A 54 0.595 -3.178 -4.028 1.00 54.02 H new ATOM 0 HZ3 TRP A 54 -0.078 0.757 -2.422 1.00 61.23 H new ATOM 0 HH2 TRP A 54 0.832 -0.705 -4.209 1.00 23.35 H new ATOM 908 N PHE A 55 -1.207 -0.012 2.556 1.00 43.44 N ATOM 909 CA PHE A 55 -0.711 1.361 2.433 1.00 34.14 C ATOM 910 C PHE A 55 0.583 1.554 3.237 1.00 1.41 C ATOM 911 O PHE A 55 1.524 2.194 2.751 1.00 73.23 O ATOM 912 CB PHE A 55 -1.789 2.377 2.857 1.00 42.11 C ATOM 913 CG PHE A 55 -2.730 2.826 1.747 1.00 0.21 C ATOM 914 CD1 PHE A 55 -3.722 1.957 1.254 1.00 62.21 C ATOM 915 CD2 PHE A 55 -2.642 4.134 1.221 1.00 24.32 C ATOM 916 CE1 PHE A 55 -4.610 2.389 0.252 1.00 23.50 C ATOM 917 CE2 PHE A 55 -3.523 4.555 0.206 1.00 74.14 C ATOM 918 CZ PHE A 55 -4.500 3.677 -0.287 1.00 25.14 C ATOM 0 H PHE A 55 -2.167 -0.076 2.895 1.00 43.44 H new ATOM 0 HA PHE A 55 -0.479 1.542 1.384 1.00 34.14 H new ATOM 0 HB2 PHE A 55 -2.383 1.939 3.659 1.00 42.11 H new ATOM 0 HB3 PHE A 55 -1.294 3.256 3.270 1.00 42.11 H new ATOM 0 HD1 PHE A 55 -3.802 0.954 1.647 1.00 62.21 H new ATOM 0 HD2 PHE A 55 -1.895 4.815 1.600 1.00 24.32 H new ATOM 0 HE1 PHE A 55 -5.382 1.723 -0.104 1.00 23.50 H new ATOM 0 HE2 PHE A 55 -3.446 5.555 -0.194 1.00 74.14 H new ATOM 0 HZ PHE A 55 -5.164 3.993 -1.078 1.00 25.14 H new ATOM 928 N GLN A 56 0.674 1.013 4.459 1.00 11.44 N ATOM 929 CA GLN A 56 1.893 1.141 5.266 1.00 14.41 C ATOM 930 C GLN A 56 3.082 0.387 4.662 1.00 13.40 C ATOM 931 O GLN A 56 4.230 0.831 4.779 1.00 54.42 O ATOM 932 CB GLN A 56 1.657 0.680 6.725 1.00 40.03 C ATOM 933 CG GLN A 56 1.327 -0.798 6.871 1.00 24.31 C ATOM 934 CD GLN A 56 1.399 -1.350 8.281 1.00 2.10 C ATOM 935 OE1 GLN A 56 2.258 -2.175 8.567 1.00 44.31 O ATOM 936 NE2 GLN A 56 0.488 -1.042 9.178 1.00 11.02 N ATOM 0 H GLN A 56 -0.076 0.487 4.907 1.00 11.44 H new ATOM 0 HA GLN A 56 2.143 2.202 5.268 1.00 14.41 H new ATOM 0 HB2 GLN A 56 2.549 0.900 7.312 1.00 40.03 H new ATOM 0 HB3 GLN A 56 0.842 1.266 7.151 1.00 40.03 H new ATOM 0 HG2 GLN A 56 0.322 -0.967 6.485 1.00 24.31 H new ATOM 0 HG3 GLN A 56 2.010 -1.368 6.242 1.00 24.31 H new ATOM 0 HE21 GLN A 56 -0.235 -0.357 8.957 1.00 11.02 H new ATOM 0 HE22 GLN A 56 0.504 -1.488 10.095 1.00 11.02 H new ATOM 945 N ASN A 57 2.814 -0.766 4.048 1.00 3.05 N ATOM 946 CA ASN A 57 3.821 -1.626 3.451 1.00 4.45 C ATOM 947 C ASN A 57 4.314 -1.003 2.150 1.00 0.21 C ATOM 948 O ASN A 57 5.416 -1.296 1.686 1.00 23.41 O ATOM 949 CB ASN A 57 3.217 -3.015 3.184 1.00 54.43 C ATOM 950 CG ASN A 57 3.442 -3.998 4.322 1.00 64.21 C ATOM 951 OD1 ASN A 57 4.263 -4.895 4.153 1.00 55.02 O ATOM 952 ND2 ASN A 57 2.773 -3.868 5.462 1.00 21.23 N ATOM 0 H ASN A 57 1.866 -1.131 3.953 1.00 3.05 H new ATOM 0 HA ASN A 57 4.665 -1.734 4.133 1.00 4.45 H new ATOM 0 HB2 ASN A 57 2.146 -2.910 3.010 1.00 54.43 H new ATOM 0 HB3 ASN A 57 3.650 -3.422 2.270 1.00 54.43 H new ATOM 0 HD21 ASN A 57 2.935 -4.524 6.226 1.00 21.23 H new ATOM 0 HD22 ASN A 57 2.097 -3.112 5.573 1.00 21.23 H new ATOM 959 N GLU A 58 3.491 -0.174 1.515 1.00 22.50 N ATOM 960 CA GLU A 58 3.844 0.480 0.269 1.00 2.11 C ATOM 961 C GLU A 58 4.694 1.704 0.530 1.00 73.23 C ATOM 962 O GLU A 58 5.676 1.911 -0.181 1.00 15.23 O ATOM 963 CB GLU A 58 2.588 0.843 -0.514 1.00 73.34 C ATOM 964 CG GLU A 58 2.904 1.134 -1.994 1.00 61.41 C ATOM 965 CD GLU A 58 3.435 -0.073 -2.787 1.00 12.24 C ATOM 966 OE1 GLU A 58 3.478 -1.210 -2.253 1.00 24.43 O ATOM 967 OE2 GLU A 58 3.872 0.143 -3.943 1.00 72.35 O ATOM 0 H GLU A 58 2.558 0.061 1.855 1.00 22.50 H new ATOM 0 HA GLU A 58 4.432 -0.213 -0.333 1.00 2.11 H new ATOM 0 HB2 GLU A 58 1.870 0.026 -0.449 1.00 73.34 H new ATOM 0 HB3 GLU A 58 2.118 1.717 -0.063 1.00 73.34 H new ATOM 0 HG2 GLU A 58 2.000 1.501 -2.479 1.00 61.41 H new ATOM 0 HG3 GLU A 58 3.640 1.936 -2.043 1.00 61.41 H new ATOM 974 N ARG A 59 4.370 2.484 1.570 1.00 72.14 N ATOM 975 CA ARG A 59 5.131 3.692 1.883 1.00 52.32 C ATOM 976 C ARG A 59 6.615 3.377 2.027 1.00 31.15 C ATOM 977 O ARG A 59 7.453 4.120 1.526 1.00 54.33 O ATOM 978 CB ARG A 59 4.551 4.428 3.106 1.00 23.10 C ATOM 979 CG ARG A 59 4.112 5.857 2.736 1.00 13.23 C ATOM 980 CD ARG A 59 5.277 6.856 2.654 1.00 72.31 C ATOM 981 NE ARG A 59 5.635 7.326 3.997 1.00 31.13 N ATOM 982 CZ ARG A 59 6.351 8.393 4.363 1.00 0.32 C ATOM 983 NH1 ARG A 59 6.973 9.162 3.474 1.00 12.05 N ATOM 984 NH2 ARG A 59 6.435 8.657 5.660 1.00 74.33 N ATOM 0 H ARG A 59 3.591 2.299 2.202 1.00 72.14 H new ATOM 0 HA ARG A 59 5.036 4.382 1.045 1.00 52.32 H new ATOM 0 HB2 ARG A 59 3.699 3.873 3.498 1.00 23.10 H new ATOM 0 HB3 ARG A 59 5.298 4.467 3.899 1.00 23.10 H new ATOM 0 HG2 ARG A 59 3.597 5.833 1.776 1.00 13.23 H new ATOM 0 HG3 ARG A 59 3.393 6.210 3.475 1.00 13.23 H new ATOM 0 HD2 ARG A 59 6.139 6.383 2.184 1.00 72.31 H new ATOM 0 HD3 ARG A 59 4.997 7.702 2.027 1.00 72.31 H new ATOM 0 HE ARG A 59 5.285 6.753 4.765 1.00 31.13 H new ATOM 0 HH11 ARG A 59 6.911 8.944 2.479 1.00 12.05 H new ATOM 0 HH12 ARG A 59 7.512 9.970 3.787 1.00 12.05 H new ATOM 0 HH21 ARG A 59 5.963 8.055 6.335 1.00 74.33 H new ATOM 0 HH22 ARG A 59 6.972 9.462 5.983 1.00 74.33 H new ATOM 998 N ALA A 60 6.935 2.235 2.632 1.00 21.15 N ATOM 999 CA ALA A 60 8.315 1.813 2.848 1.00 42.32 C ATOM 1000 C ALA A 60 8.948 1.287 1.569 1.00 63.21 C ATOM 1001 O ALA A 60 10.088 1.649 1.253 1.00 75.43 O ATOM 1002 CB ALA A 60 8.367 0.756 3.946 1.00 71.45 C ATOM 0 H ALA A 60 6.242 1.576 2.987 1.00 21.15 H new ATOM 0 HA ALA A 60 8.891 2.684 3.161 1.00 42.32 H new ATOM 0 HB1 ALA A 60 9.400 0.445 4.103 1.00 71.45 H new ATOM 0 HB2 ALA A 60 7.969 1.173 4.871 1.00 71.45 H new ATOM 0 HB3 ALA A 60 7.769 -0.106 3.650 1.00 71.45 H new ATOM 1008 N LYS A 61 8.219 0.451 0.822 1.00 31.22 N ATOM 1009 CA LYS A 61 8.697 -0.144 -0.399 1.00 15.33 C ATOM 1010 C LYS A 61 9.011 0.971 -1.384 1.00 11.22 C ATOM 1011 O LYS A 61 10.028 0.872 -2.063 1.00 5.30 O ATOM 1012 CB LYS A 61 7.608 -1.129 -0.891 1.00 52.13 C ATOM 1013 CG LYS A 61 7.685 -1.337 -2.402 1.00 61.33 C ATOM 1014 CD LYS A 61 6.609 -2.244 -2.993 1.00 4.21 C ATOM 1015 CE LYS A 61 6.888 -3.735 -2.826 1.00 5.14 C ATOM 1016 NZ LYS A 61 5.906 -4.549 -3.569 1.00 60.44 N ATOM 0 H LYS A 61 7.268 0.174 1.065 1.00 31.22 H new ATOM 0 HA LYS A 61 9.618 -0.712 -0.268 1.00 15.33 H new ATOM 0 HB2 LYS A 61 7.726 -2.087 -0.384 1.00 52.13 H new ATOM 0 HB3 LYS A 61 6.623 -0.747 -0.625 1.00 52.13 H new ATOM 0 HG2 LYS A 61 7.624 -0.364 -2.889 1.00 61.33 H new ATOM 0 HG3 LYS A 61 8.662 -1.755 -2.645 1.00 61.33 H new ATOM 0 HD2 LYS A 61 5.654 -2.010 -2.523 1.00 4.21 H new ATOM 0 HD3 LYS A 61 6.505 -2.022 -4.055 1.00 4.21 H new ATOM 0 HE2 LYS A 61 7.894 -3.961 -3.180 1.00 5.14 H new ATOM 0 HE3 LYS A 61 6.856 -3.997 -1.769 1.00 5.14 H new ATOM 0 HZ1 LYS A 61 6.121 -5.558 -3.437 1.00 60.44 H new ATOM 0 HZ2 LYS A 61 4.949 -4.349 -3.213 1.00 60.44 H new ATOM 0 HZ3 LYS A 61 5.955 -4.314 -4.581 1.00 60.44 H new ATOM 1030 N TRP A 62 8.162 1.997 -1.485 1.00 52.03 N ATOM 1031 CA TRP A 62 8.406 3.088 -2.404 1.00 4.30 C ATOM 1032 C TRP A 62 9.522 3.985 -1.878 1.00 51.33 C ATOM 1033 O TRP A 62 10.395 4.357 -2.655 1.00 60.12 O ATOM 1034 CB TRP A 62 7.126 3.865 -2.715 1.00 40.23 C ATOM 1035 CG TRP A 62 7.138 4.430 -4.103 1.00 24.24 C ATOM 1036 CD1 TRP A 62 6.561 3.853 -5.178 1.00 54.52 C ATOM 1037 CD2 TRP A 62 7.851 5.595 -4.613 1.00 20.14 C ATOM 1038 NE1 TRP A 62 6.843 4.592 -6.308 1.00 21.31 N ATOM 1039 CE2 TRP A 62 7.670 5.656 -6.026 1.00 2.34 C ATOM 1040 CE3 TRP A 62 8.661 6.583 -4.020 1.00 61.12 C ATOM 1041 CZ2 TRP A 62 8.250 6.665 -6.808 1.00 64.52 C ATOM 1042 CZ3 TRP A 62 9.284 7.569 -4.803 1.00 54.25 C ATOM 1043 CH2 TRP A 62 9.069 7.625 -6.193 1.00 33.34 C ATOM 0 H TRP A 62 7.305 2.086 -0.939 1.00 52.03 H new ATOM 0 HA TRP A 62 8.741 2.670 -3.353 1.00 4.30 H new ATOM 0 HB2 TRP A 62 6.265 3.207 -2.598 1.00 40.23 H new ATOM 0 HB3 TRP A 62 7.009 4.675 -1.995 1.00 40.23 H new ATOM 0 HD1 TRP A 62 5.969 2.950 -5.157 1.00 54.52 H new ATOM 0 HE1 TRP A 62 6.483 4.377 -7.238 1.00 21.31 H new ATOM 0 HE3 TRP A 62 8.805 6.583 -2.950 1.00 61.12 H new ATOM 0 HZ2 TRP A 62 8.069 6.703 -7.872 1.00 64.52 H new ATOM 0 HZ3 TRP A 62 9.935 8.292 -4.334 1.00 54.25 H new ATOM 0 HH2 TRP A 62 9.532 8.402 -6.783 1.00 33.34 H new ATOM 1054 N LYS A 63 9.557 4.311 -0.576 1.00 41.43 N ATOM 1055 CA LYS A 63 10.642 5.146 -0.050 1.00 52.54 C ATOM 1056 C LYS A 63 12.018 4.557 -0.350 1.00 32.30 C ATOM 1057 O LYS A 63 12.932 5.319 -0.657 1.00 12.42 O ATOM 1058 CB LYS A 63 10.483 5.411 1.455 1.00 51.13 C ATOM 1059 CG LYS A 63 9.577 6.621 1.753 1.00 14.34 C ATOM 1060 CD LYS A 63 10.187 7.556 2.804 1.00 53.31 C ATOM 1061 CE LYS A 63 11.430 8.282 2.264 1.00 42.15 C ATOM 1062 NZ LYS A 63 11.355 9.745 2.453 1.00 11.21 N ATOM 0 H LYS A 63 8.865 4.017 0.114 1.00 41.43 H new ATOM 0 HA LYS A 63 10.571 6.102 -0.568 1.00 52.54 H new ATOM 0 HB2 LYS A 63 10.067 4.524 1.934 1.00 51.13 H new ATOM 0 HB3 LYS A 63 11.465 5.581 1.896 1.00 51.13 H new ATOM 0 HG2 LYS A 63 9.402 7.177 0.832 1.00 14.34 H new ATOM 0 HG3 LYS A 63 8.606 6.269 2.102 1.00 14.34 H new ATOM 0 HD2 LYS A 63 9.443 8.290 3.115 1.00 53.31 H new ATOM 0 HD3 LYS A 63 10.457 6.981 3.690 1.00 53.31 H new ATOM 0 HE2 LYS A 63 12.318 7.899 2.767 1.00 42.15 H new ATOM 0 HE3 LYS A 63 11.544 8.061 1.203 1.00 42.15 H new ATOM 0 HZ1 LYS A 63 12.215 10.189 2.073 1.00 11.21 H new ATOM 0 HZ2 LYS A 63 10.523 10.118 1.952 1.00 11.21 H new ATOM 0 HZ3 LYS A 63 11.273 9.960 3.467 1.00 11.21 H new