USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 13 CYS SG : rot 160:sc= -1.26! USER MOD Set 1.2: A 15 ASN : amide:sc= 0.385 K(o=-17,f=-17) USER MOD Set 1.3: A 16 CYS SG : rot -29:sc= -7.49! USER MOD Set 1.4: A 34 CYS SG : rot -141:sc= -1.01! USER MOD Set 1.5: A 37 CYS SG : rot 72:sc= -7.17! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.628 K(o=0.63,f=0) USER MOD Single : A 18 THR OG1 : rot 120:sc= -1.11 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.451 USER MOD Single : A 21 THR OG1 : rot -120:sc= 0.574 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -4.53! C(o=-4.5!,f=-3!) USER MOD Single : A 35 ASN : amide:sc= 0.335 K(o=0.34,f=-5.8!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 154:sc= -0.138 (180deg=-0.758) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.687 1.859 2.394 1.00 74.35 N ATOM 152 CA LEU A 11 -13.261 1.519 2.441 1.00 71.22 C ATOM 153 C LEU A 11 -12.449 2.706 2.991 1.00 35.41 C ATOM 154 O LEU A 11 -12.706 3.864 2.647 1.00 52.54 O ATOM 155 CB LEU A 11 -12.763 1.145 1.011 1.00 14.20 C ATOM 156 CG LEU A 11 -13.478 -0.059 0.313 1.00 43.33 C ATOM 157 CD1 LEU A 11 -12.960 -0.242 -1.135 1.00 43.22 C ATOM 158 CD2 LEU A 11 -13.317 -1.353 1.142 1.00 52.35 C ATOM 0 HA LEU A 11 -13.120 0.665 3.103 1.00 71.22 H new ATOM 0 HB2 LEU A 11 -12.871 2.022 0.373 1.00 14.20 H new ATOM 0 HB3 LEU A 11 -11.698 0.922 1.069 1.00 14.20 H new ATOM 0 HG LEU A 11 -14.544 0.162 0.256 1.00 43.33 H new ATOM 0 HD11 LEU A 11 -13.471 -1.085 -1.601 1.00 43.22 H new ATOM 0 HD12 LEU A 11 -13.157 0.664 -1.709 1.00 43.22 H new ATOM 0 HD13 LEU A 11 -11.887 -0.434 -1.116 1.00 43.22 H new ATOM 0 HD21 LEU A 11 -13.823 -2.175 0.635 1.00 52.35 H new ATOM 0 HD22 LEU A 11 -12.258 -1.588 1.247 1.00 52.35 H new ATOM 0 HD23 LEU A 11 -13.757 -1.210 2.129 1.00 52.35 H new ATOM 170 N SER A 12 -11.498 2.413 3.869 1.00 11.54 N ATOM 171 CA SER A 12 -10.485 3.378 4.313 1.00 3.30 C ATOM 172 C SER A 12 -9.104 2.714 4.192 1.00 11.11 C ATOM 173 O SER A 12 -8.996 1.482 4.321 1.00 42.01 O ATOM 174 CB SER A 12 -10.765 3.825 5.769 1.00 62.23 C ATOM 175 OG SER A 12 -12.102 4.294 5.954 1.00 43.01 O ATOM 0 H SER A 12 -11.402 1.493 4.300 1.00 11.54 H new ATOM 0 HA SER A 12 -10.516 4.271 3.689 1.00 3.30 H new ATOM 0 HB2 SER A 12 -10.581 2.989 6.443 1.00 62.23 H new ATOM 0 HB3 SER A 12 -10.066 4.615 6.043 1.00 62.23 H new ATOM 0 HG SER A 12 -12.228 4.562 6.888 1.00 43.01 H new ATOM 181 N CYS A 13 -8.071 3.527 3.900 1.00 73.25 N ATOM 182 CA CYS A 13 -6.677 3.062 3.802 1.00 73.14 C ATOM 183 C CYS A 13 -6.282 2.349 5.099 1.00 64.35 C ATOM 184 O CYS A 13 -6.223 2.972 6.148 1.00 3.01 O ATOM 185 CB CYS A 13 -5.742 4.255 3.516 1.00 21.03 C ATOM 186 SG CYS A 13 -3.980 3.835 3.338 1.00 71.24 S ATOM 0 H CYS A 13 -8.181 4.526 3.725 1.00 73.25 H new ATOM 0 HA CYS A 13 -6.584 2.355 2.977 1.00 73.14 H new ATOM 0 HB2 CYS A 13 -6.076 4.746 2.602 1.00 21.03 H new ATOM 0 HB3 CYS A 13 -5.846 4.979 4.324 1.00 21.03 H new ATOM 0 HG CYS A 13 -3.368 4.790 2.703 1.00 71.24 H new ATOM 191 N ALA A 14 -6.063 1.027 5.017 1.00 22.01 N ATOM 192 CA ALA A 14 -5.724 0.190 6.191 1.00 55.03 C ATOM 193 C ALA A 14 -4.402 0.616 6.872 1.00 12.30 C ATOM 194 O ALA A 14 -4.102 0.179 7.987 1.00 54.24 O ATOM 195 CB ALA A 14 -5.684 -1.285 5.779 1.00 63.45 C ATOM 0 H ALA A 14 -6.114 0.505 4.142 1.00 22.01 H new ATOM 0 HA ALA A 14 -6.506 0.337 6.936 1.00 55.03 H new ATOM 0 HB1 ALA A 14 -5.434 -1.898 6.645 1.00 63.45 H new ATOM 0 HB2 ALA A 14 -6.659 -1.582 5.393 1.00 63.45 H new ATOM 0 HB3 ALA A 14 -4.930 -1.426 5.005 1.00 63.45 H new ATOM 201 N ASN A 15 -3.635 1.479 6.190 1.00 33.23 N ATOM 202 CA ASN A 15 -2.384 2.046 6.699 1.00 64.52 C ATOM 203 C ASN A 15 -2.642 3.452 7.282 1.00 64.42 C ATOM 204 O ASN A 15 -2.561 3.640 8.488 1.00 1.21 O ATOM 205 CB ASN A 15 -1.319 2.084 5.558 1.00 32.03 C ATOM 206 CG ASN A 15 0.056 2.601 6.013 1.00 53.22 C ATOM 207 OD1 ASN A 15 0.875 1.849 6.533 1.00 15.03 O ATOM 208 ND2 ASN A 15 0.329 3.883 5.800 1.00 1.42 N ATOM 0 H ASN A 15 -3.873 1.806 5.254 1.00 33.23 H new ATOM 0 HA ASN A 15 -1.996 1.419 7.501 1.00 64.52 H new ATOM 0 HB2 ASN A 15 -1.203 1.081 5.148 1.00 32.03 H new ATOM 0 HB3 ASN A 15 -1.687 2.718 4.751 1.00 32.03 H new ATOM 0 HD21 ASN A 15 1.236 4.263 6.070 1.00 1.42 H new ATOM 0 HD22 ASN A 15 -0.368 4.488 5.366 1.00 1.42 H new ATOM 215 N CYS A 16 -3.030 4.419 6.416 1.00 64.45 N ATOM 216 CA CYS A 16 -3.042 5.870 6.770 1.00 22.34 C ATOM 217 C CYS A 16 -4.464 6.429 6.989 1.00 1.01 C ATOM 218 O CYS A 16 -4.615 7.618 7.304 1.00 43.43 O ATOM 219 CB CYS A 16 -2.308 6.678 5.680 1.00 45.21 C ATOM 220 SG CYS A 16 -3.027 6.511 4.019 1.00 13.54 S ATOM 0 H CYS A 16 -3.340 4.225 5.464 1.00 64.45 H new ATOM 0 HA CYS A 16 -2.522 5.972 7.723 1.00 22.34 H new ATOM 0 HB2 CYS A 16 -2.310 7.731 5.961 1.00 45.21 H new ATOM 0 HB3 CYS A 16 -1.266 6.359 5.647 1.00 45.21 H new ATOM 0 HG CYS A 16 -3.601 5.350 3.909 1.00 13.54 H new ATOM 225 N GLN A 17 -5.492 5.576 6.795 1.00 52.24 N ATOM 226 CA GLN A 17 -6.920 5.870 7.139 1.00 52.24 C ATOM 227 C GLN A 17 -7.570 6.987 6.291 1.00 22.22 C ATOM 228 O GLN A 17 -8.683 7.433 6.601 1.00 43.45 O ATOM 229 CB GLN A 17 -7.056 6.140 8.670 1.00 10.20 C ATOM 230 CG GLN A 17 -6.807 4.894 9.552 1.00 62.31 C ATOM 231 CD GLN A 17 -7.940 3.866 9.471 1.00 33.13 C ATOM 232 OE1 GLN A 17 -8.904 3.924 10.234 1.00 23.14 O ATOM 233 NE2 GLN A 17 -7.830 2.915 8.556 1.00 10.20 N ATOM 0 H GLN A 17 -5.363 4.649 6.390 1.00 52.24 H new ATOM 0 HA GLN A 17 -7.489 4.977 6.880 1.00 52.24 H new ATOM 0 HB2 GLN A 17 -6.351 6.921 8.955 1.00 10.20 H new ATOM 0 HB3 GLN A 17 -8.056 6.523 8.874 1.00 10.20 H new ATOM 0 HG2 GLN A 17 -5.873 4.421 9.248 1.00 62.31 H new ATOM 0 HG3 GLN A 17 -6.683 5.208 10.588 1.00 62.31 H new ATOM 0 HE21 GLN A 17 -7.019 2.893 7.938 1.00 10.20 H new ATOM 0 HE22 GLN A 17 -8.556 2.204 8.469 1.00 10.20 H new ATOM 242 N THR A 18 -6.889 7.414 5.207 1.00 21.34 N ATOM 243 CA THR A 18 -7.463 8.365 4.237 1.00 41.04 C ATOM 244 C THR A 18 -8.487 7.641 3.331 1.00 72.23 C ATOM 245 O THR A 18 -8.298 6.465 2.968 1.00 62.23 O ATOM 246 CB THR A 18 -6.362 9.058 3.361 1.00 72.22 C ATOM 247 OG1 THR A 18 -6.966 10.020 2.482 1.00 50.32 O ATOM 248 CG2 THR A 18 -5.553 8.047 2.529 1.00 45.31 C ATOM 0 H THR A 18 -5.940 7.114 4.983 1.00 21.34 H new ATOM 0 HA THR A 18 -7.964 9.149 4.805 1.00 41.04 H new ATOM 0 HB THR A 18 -5.674 9.553 4.046 1.00 72.22 H new ATOM 0 HG1 THR A 18 -6.601 10.910 2.670 1.00 50.32 H new ATOM 0 HG21 THR A 18 -4.804 8.577 1.940 1.00 45.31 H new ATOM 0 HG22 THR A 18 -5.058 7.341 3.196 1.00 45.31 H new ATOM 0 HG23 THR A 18 -6.223 7.506 1.861 1.00 45.31 H new ATOM 256 N THR A 19 -9.574 8.345 3.000 1.00 71.14 N ATOM 257 CA THR A 19 -10.671 7.822 2.163 1.00 21.21 C ATOM 258 C THR A 19 -10.732 8.544 0.795 1.00 34.33 C ATOM 259 O THR A 19 -11.451 8.107 -0.110 1.00 2.04 O ATOM 260 CB THR A 19 -12.036 8.002 2.908 1.00 1.10 C ATOM 261 OG1 THR A 19 -12.234 9.390 3.236 1.00 33.41 O ATOM 262 CG2 THR A 19 -12.110 7.160 4.198 1.00 24.24 C ATOM 0 H THR A 19 -9.724 9.306 3.307 1.00 71.14 H new ATOM 0 HA THR A 19 -10.481 6.764 1.983 1.00 21.21 H new ATOM 0 HB THR A 19 -12.821 7.656 2.235 1.00 1.10 H new ATOM 0 HG1 THR A 19 -13.090 9.497 3.700 1.00 33.41 H new ATOM 0 HG21 THR A 19 -13.075 7.317 4.680 1.00 24.24 H new ATOM 0 HG22 THR A 19 -11.996 6.105 3.951 1.00 24.24 H new ATOM 0 HG23 THR A 19 -11.312 7.462 4.876 1.00 24.24 H new ATOM 270 N THR A 20 -9.951 9.641 0.646 1.00 43.34 N ATOM 271 CA THR A 20 -10.095 10.594 -0.487 1.00 13.21 C ATOM 272 C THR A 20 -9.355 10.140 -1.772 1.00 63.12 C ATOM 273 O THR A 20 -9.381 10.849 -2.790 1.00 22.34 O ATOM 274 CB THR A 20 -9.624 12.036 -0.056 1.00 33.34 C ATOM 275 OG1 THR A 20 -9.977 13.017 -1.053 1.00 1.13 O ATOM 276 CG2 THR A 20 -8.105 12.100 0.198 1.00 20.32 C ATOM 0 H THR A 20 -9.209 9.891 1.300 1.00 43.34 H new ATOM 0 HA THR A 20 -11.156 10.617 -0.738 1.00 13.21 H new ATOM 0 HB THR A 20 -10.140 12.261 0.877 1.00 33.34 H new ATOM 0 HG1 THR A 20 -9.924 12.612 -1.944 1.00 1.13 H new ATOM 0 HG21 THR A 20 -7.828 13.112 0.492 1.00 20.32 H new ATOM 0 HG22 THR A 20 -7.840 11.405 0.995 1.00 20.32 H new ATOM 0 HG23 THR A 20 -7.572 11.828 -0.713 1.00 20.32 H new ATOM 284 N THR A 21 -8.719 8.957 -1.733 1.00 43.13 N ATOM 285 CA THR A 21 -7.974 8.408 -2.885 1.00 72.13 C ATOM 286 C THR A 21 -8.939 7.912 -3.991 1.00 34.23 C ATOM 287 O THR A 21 -10.065 7.481 -3.707 1.00 43.33 O ATOM 288 CB THR A 21 -7.033 7.241 -2.439 1.00 1.34 C ATOM 289 OG1 THR A 21 -6.247 6.759 -3.548 1.00 5.11 O ATOM 290 CG2 THR A 21 -7.824 6.077 -1.830 1.00 20.41 C ATOM 0 H THR A 21 -8.705 8.356 -0.909 1.00 43.13 H new ATOM 0 HA THR A 21 -7.364 9.214 -3.292 1.00 72.13 H new ATOM 0 HB THR A 21 -6.368 7.644 -1.676 1.00 1.34 H new ATOM 0 HG1 THR A 21 -6.434 5.808 -3.693 1.00 5.11 H new ATOM 0 HG21 THR A 21 -7.136 5.286 -1.532 1.00 20.41 H new ATOM 0 HG22 THR A 21 -8.373 6.428 -0.956 1.00 20.41 H new ATOM 0 HG23 THR A 21 -8.526 5.689 -2.568 1.00 20.41 H new ATOM 298 N THR A 22 -8.486 7.996 -5.249 1.00 75.21 N ATOM 299 CA THR A 22 -9.227 7.478 -6.408 1.00 12.31 C ATOM 300 C THR A 22 -9.027 5.952 -6.511 1.00 22.31 C ATOM 301 O THR A 22 -9.990 5.187 -6.641 1.00 11.22 O ATOM 302 CB THR A 22 -8.740 8.168 -7.730 1.00 43.25 C ATOM 303 OG1 THR A 22 -8.925 9.592 -7.623 1.00 51.45 O ATOM 304 CG2 THR A 22 -9.472 7.642 -8.981 1.00 53.00 C ATOM 0 H THR A 22 -7.594 8.426 -5.493 1.00 75.21 H new ATOM 0 HA THR A 22 -10.286 7.699 -6.272 1.00 12.31 H new ATOM 0 HB THR A 22 -7.684 7.928 -7.852 1.00 43.25 H new ATOM 0 HG1 THR A 22 -8.620 10.024 -8.448 1.00 51.45 H new ATOM 0 HG21 THR A 22 -9.095 8.155 -9.866 1.00 53.00 H new ATOM 0 HG22 THR A 22 -9.298 6.571 -9.081 1.00 53.00 H new ATOM 0 HG23 THR A 22 -10.541 7.828 -8.882 1.00 53.00 H new ATOM 312 N LEU A 23 -7.759 5.525 -6.436 1.00 4.33 N ATOM 313 CA LEU A 23 -7.372 4.117 -6.613 1.00 71.04 C ATOM 314 C LEU A 23 -7.207 3.427 -5.247 1.00 4.14 C ATOM 315 O LEU A 23 -6.398 3.865 -4.416 1.00 2.15 O ATOM 316 CB LEU A 23 -6.052 4.033 -7.436 1.00 63.41 C ATOM 317 CG LEU A 23 -5.517 2.595 -7.751 1.00 24.12 C ATOM 318 CD1 LEU A 23 -6.558 1.759 -8.527 1.00 71.05 C ATOM 319 CD2 LEU A 23 -4.164 2.667 -8.501 1.00 4.22 C ATOM 0 H LEU A 23 -6.971 6.146 -6.251 1.00 4.33 H new ATOM 0 HA LEU A 23 -8.160 3.598 -7.159 1.00 71.04 H new ATOM 0 HB2 LEU A 23 -6.205 4.555 -8.381 1.00 63.41 H new ATOM 0 HB3 LEU A 23 -5.277 4.575 -6.894 1.00 63.41 H new ATOM 0 HG LEU A 23 -5.346 2.085 -6.803 1.00 24.12 H new ATOM 0 HD11 LEU A 23 -6.152 0.768 -8.728 1.00 71.05 H new ATOM 0 HD12 LEU A 23 -7.466 1.665 -7.932 1.00 71.05 H new ATOM 0 HD13 LEU A 23 -6.792 2.253 -9.470 1.00 71.05 H new ATOM 0 HD21 LEU A 23 -3.810 1.658 -8.710 1.00 4.22 H new ATOM 0 HD22 LEU A 23 -4.296 3.207 -9.439 1.00 4.22 H new ATOM 0 HD23 LEU A 23 -3.432 3.187 -7.883 1.00 4.22 H new ATOM 331 N TRP A 24 -8.007 2.370 -5.021 1.00 52.00 N ATOM 332 CA TRP A 24 -7.872 1.474 -3.860 1.00 11.22 C ATOM 333 C TRP A 24 -6.986 0.281 -4.244 1.00 55.11 C ATOM 334 O TRP A 24 -7.347 -0.520 -5.111 1.00 12.13 O ATOM 335 CB TRP A 24 -9.263 0.998 -3.355 1.00 64.42 C ATOM 336 CG TRP A 24 -10.066 2.103 -2.703 1.00 43.13 C ATOM 337 CD1 TRP A 24 -11.194 2.721 -3.179 1.00 53.24 C ATOM 338 CD2 TRP A 24 -9.765 2.735 -1.449 1.00 63.22 C ATOM 339 NE1 TRP A 24 -11.613 3.684 -2.291 1.00 21.10 N ATOM 340 CE2 TRP A 24 -10.752 3.713 -1.222 1.00 11.31 C ATOM 341 CE3 TRP A 24 -8.753 2.560 -0.495 1.00 12.01 C ATOM 342 CZ2 TRP A 24 -10.752 4.515 -0.080 1.00 41.14 C ATOM 343 CZ3 TRP A 24 -8.756 3.355 0.628 1.00 54.51 C ATOM 344 CH2 TRP A 24 -9.747 4.320 0.829 1.00 40.32 C ATOM 0 H TRP A 24 -8.772 2.112 -5.645 1.00 52.00 H new ATOM 0 HA TRP A 24 -7.402 2.019 -3.041 1.00 11.22 H new ATOM 0 HB2 TRP A 24 -9.828 0.592 -4.194 1.00 64.42 H new ATOM 0 HB3 TRP A 24 -9.126 0.186 -2.641 1.00 64.42 H new ATOM 0 HD1 TRP A 24 -11.682 2.486 -4.114 1.00 53.24 H new ATOM 0 HE1 TRP A 24 -12.432 4.281 -2.408 1.00 21.10 H new ATOM 0 HE3 TRP A 24 -7.985 1.815 -0.639 1.00 12.01 H new ATOM 0 HZ2 TRP A 24 -11.516 5.261 0.081 1.00 41.14 H new ATOM 0 HZ3 TRP A 24 -7.979 3.231 1.367 1.00 54.51 H new ATOM 0 HH2 TRP A 24 -9.719 4.926 1.722 1.00 40.32 H new ATOM 355 N ARG A 25 -5.811 0.202 -3.613 1.00 73.21 N ATOM 356 CA ARG A 25 -4.801 -0.838 -3.869 1.00 53.12 C ATOM 357 C ARG A 25 -4.819 -1.880 -2.740 1.00 62.01 C ATOM 358 O ARG A 25 -5.603 -1.770 -1.792 1.00 74.52 O ATOM 359 CB ARG A 25 -3.399 -0.169 -3.994 1.00 11.42 C ATOM 360 CG ARG A 25 -3.364 1.005 -4.993 1.00 22.14 C ATOM 361 CD ARG A 25 -1.981 1.650 -5.137 1.00 61.10 C ATOM 362 NE ARG A 25 -1.017 0.789 -5.847 1.00 35.22 N ATOM 363 CZ ARG A 25 -0.121 1.224 -6.751 1.00 72.15 C ATOM 364 NH1 ARG A 25 -0.045 2.516 -7.080 1.00 72.24 N ATOM 365 NH2 ARG A 25 0.685 0.357 -7.339 1.00 32.34 N ATOM 0 H ARG A 25 -5.526 0.870 -2.896 1.00 73.21 H new ATOM 0 HA ARG A 25 -5.028 -1.353 -4.802 1.00 53.12 H new ATOM 0 HB2 ARG A 25 -3.088 0.190 -3.013 1.00 11.42 H new ATOM 0 HB3 ARG A 25 -2.673 -0.921 -4.304 1.00 11.42 H new ATOM 0 HG2 ARG A 25 -3.693 0.650 -5.970 1.00 22.14 H new ATOM 0 HG3 ARG A 25 -4.078 1.764 -4.673 1.00 22.14 H new ATOM 0 HD2 ARG A 25 -2.080 2.594 -5.673 1.00 61.10 H new ATOM 0 HD3 ARG A 25 -1.590 1.885 -4.147 1.00 61.10 H new ATOM 0 HE ARG A 25 -1.031 -0.209 -5.637 1.00 35.22 H new ATOM 0 HH11 ARG A 25 -0.673 3.191 -6.644 1.00 72.24 H new ATOM 0 HH12 ARG A 25 0.641 2.828 -7.768 1.00 72.24 H new ATOM 0 HH21 ARG A 25 0.625 -0.634 -7.106 1.00 32.34 H new ATOM 0 HH22 ARG A 25 1.367 0.679 -8.026 1.00 32.34 H new ATOM 379 N ARG A 26 -3.956 -2.897 -2.857 1.00 72.40 N ATOM 380 CA ARG A 26 -3.789 -3.948 -1.837 1.00 0.35 C ATOM 381 C ARG A 26 -2.427 -3.778 -1.153 1.00 74.51 C ATOM 382 O ARG A 26 -1.462 -3.348 -1.792 1.00 2.32 O ATOM 383 CB ARG A 26 -3.846 -5.361 -2.500 1.00 75.51 C ATOM 384 CG ARG A 26 -5.136 -5.688 -3.277 1.00 44.20 C ATOM 385 CD ARG A 26 -6.390 -5.728 -2.390 1.00 44.24 C ATOM 386 NE ARG A 26 -7.568 -6.220 -3.130 1.00 45.25 N ATOM 387 CZ ARG A 26 -8.550 -6.984 -2.614 1.00 4.12 C ATOM 388 NH1 ARG A 26 -8.526 -7.365 -1.337 1.00 32.23 N ATOM 389 NH2 ARG A 26 -9.546 -7.388 -3.392 1.00 43.42 N ATOM 0 H ARG A 26 -3.348 -3.017 -3.667 1.00 72.40 H new ATOM 0 HA ARG A 26 -4.593 -3.860 -1.107 1.00 0.35 H new ATOM 0 HB2 ARG A 26 -3.001 -5.456 -3.181 1.00 75.51 H new ATOM 0 HB3 ARG A 26 -3.714 -6.112 -1.721 1.00 75.51 H new ATOM 0 HG2 ARG A 26 -5.278 -4.943 -4.060 1.00 44.20 H new ATOM 0 HG3 ARG A 26 -5.019 -6.652 -3.771 1.00 44.20 H new ATOM 0 HD2 ARG A 26 -6.206 -6.371 -1.529 1.00 44.24 H new ATOM 0 HD3 ARG A 26 -6.594 -4.729 -2.004 1.00 44.24 H new ATOM 0 HE ARG A 26 -7.645 -5.960 -4.113 1.00 45.25 H new ATOM 0 HH11 ARG A 26 -7.755 -7.078 -0.734 1.00 32.23 H new ATOM 0 HH12 ARG A 26 -9.278 -7.944 -0.963 1.00 32.23 H new ATOM 0 HH21 ARG A 26 -9.566 -7.120 -4.376 1.00 43.42 H new ATOM 0 HH22 ARG A 26 -10.292 -7.967 -3.006 1.00 43.42 H new ATOM 403 N ASN A 27 -2.351 -4.086 0.151 1.00 33.32 N ATOM 404 CA ASN A 27 -1.056 -4.371 0.813 1.00 20.44 C ATOM 405 C ASN A 27 -0.808 -5.891 0.744 1.00 44.43 C ATOM 406 O ASN A 27 -1.606 -6.616 0.133 1.00 34.20 O ATOM 407 CB ASN A 27 -1.005 -3.840 2.278 1.00 42.13 C ATOM 408 CG ASN A 27 -1.952 -4.544 3.253 1.00 22.13 C ATOM 409 OD1 ASN A 27 -1.626 -5.576 3.837 1.00 41.22 O ATOM 410 ND2 ASN A 27 -3.122 -3.991 3.451 1.00 32.43 N ATOM 0 H ASN A 27 -3.160 -4.145 0.769 1.00 33.32 H new ATOM 0 HA ASN A 27 -0.261 -3.841 0.289 1.00 20.44 H new ATOM 0 HB2 ASN A 27 0.015 -3.939 2.650 1.00 42.13 H new ATOM 0 HB3 ASN A 27 -1.240 -2.776 2.271 1.00 42.13 H new ATOM 0 HD21 ASN A 27 -3.784 -4.416 4.100 1.00 32.43 H new ATOM 0 HD22 ASN A 27 -3.372 -3.135 2.956 1.00 32.43 H new ATOM 417 N ALA A 28 0.284 -6.373 1.370 1.00 73.12 N ATOM 418 CA ALA A 28 0.689 -7.797 1.302 1.00 14.35 C ATOM 419 C ALA A 28 -0.404 -8.741 1.846 1.00 44.04 C ATOM 420 O ALA A 28 -0.674 -9.787 1.256 1.00 12.01 O ATOM 421 CB ALA A 28 2.009 -8.016 2.046 1.00 32.53 C ATOM 0 H ALA A 28 0.907 -5.794 1.933 1.00 73.12 H new ATOM 0 HA ALA A 28 0.831 -8.042 0.249 1.00 14.35 H new ATOM 0 HB1 ALA A 28 2.291 -9.067 1.985 1.00 32.53 H new ATOM 0 HB2 ALA A 28 2.789 -7.405 1.591 1.00 32.53 H new ATOM 0 HB3 ALA A 28 1.889 -7.732 3.092 1.00 32.53 H new ATOM 427 N GLU A 29 -1.050 -8.333 2.955 1.00 70.21 N ATOM 428 CA GLU A 29 -2.133 -9.108 3.600 1.00 70.24 C ATOM 429 C GLU A 29 -3.526 -8.745 3.029 1.00 71.13 C ATOM 430 O GLU A 29 -4.554 -9.094 3.613 1.00 14.11 O ATOM 431 CB GLU A 29 -2.050 -8.926 5.143 1.00 71.52 C ATOM 432 CG GLU A 29 -0.792 -9.581 5.764 1.00 44.02 C ATOM 433 CD GLU A 29 -0.652 -9.358 7.276 1.00 52.14 C ATOM 434 OE1 GLU A 29 -1.429 -9.957 8.047 1.00 32.00 O ATOM 435 OE2 GLU A 29 0.228 -8.572 7.705 1.00 4.23 O ATOM 0 H GLU A 29 -0.837 -7.456 3.431 1.00 70.21 H new ATOM 0 HA GLU A 29 -1.995 -10.165 3.374 1.00 70.24 H new ATOM 0 HB2 GLU A 29 -2.052 -7.862 5.378 1.00 71.52 H new ATOM 0 HB3 GLU A 29 -2.940 -9.356 5.602 1.00 71.52 H new ATOM 0 HG2 GLU A 29 -0.818 -10.653 5.566 1.00 44.02 H new ATOM 0 HG3 GLU A 29 0.094 -9.187 5.266 1.00 44.02 H new ATOM 442 N GLY A 30 -3.536 -8.046 1.877 1.00 2.32 N ATOM 443 CA GLY A 30 -4.728 -7.929 1.026 1.00 33.32 C ATOM 444 C GLY A 30 -5.720 -6.841 1.418 1.00 2.41 C ATOM 445 O GLY A 30 -6.714 -6.650 0.715 1.00 12.50 O ATOM 0 H GLY A 30 -2.721 -7.551 1.515 1.00 2.32 H new ATOM 0 HA2 GLY A 30 -4.403 -7.746 0.002 1.00 33.32 H new ATOM 0 HA3 GLY A 30 -5.248 -8.887 1.029 1.00 33.32 H new ATOM 449 N GLU A 31 -5.474 -6.139 2.529 1.00 40.13 N ATOM 450 CA GLU A 31 -6.402 -5.090 3.017 1.00 54.21 C ATOM 451 C GLU A 31 -6.320 -3.820 2.119 1.00 70.24 C ATOM 452 O GLU A 31 -5.224 -3.464 1.647 1.00 52.34 O ATOM 453 CB GLU A 31 -6.116 -4.761 4.507 1.00 43.04 C ATOM 454 CG GLU A 31 -6.168 -5.980 5.445 1.00 52.12 C ATOM 455 CD GLU A 31 -7.541 -6.675 5.460 1.00 74.40 C ATOM 456 OE1 GLU A 31 -8.440 -6.215 6.196 1.00 2.42 O ATOM 457 OE2 GLU A 31 -7.724 -7.675 4.731 1.00 35.10 O ATOM 0 H GLU A 31 -4.647 -6.270 3.111 1.00 40.13 H new ATOM 0 HA GLU A 31 -7.422 -5.468 2.953 1.00 54.21 H new ATOM 0 HB2 GLU A 31 -5.131 -4.300 4.583 1.00 43.04 H new ATOM 0 HB3 GLU A 31 -6.841 -4.022 4.850 1.00 43.04 H new ATOM 0 HG2 GLU A 31 -5.408 -6.698 5.139 1.00 52.12 H new ATOM 0 HG3 GLU A 31 -5.918 -5.662 6.457 1.00 52.12 H new ATOM 464 N PRO A 32 -7.489 -3.136 1.852 1.00 32.14 N ATOM 465 CA PRO A 32 -7.546 -1.967 0.939 1.00 53.13 C ATOM 466 C PRO A 32 -6.767 -0.743 1.490 1.00 45.43 C ATOM 467 O PRO A 32 -7.178 -0.105 2.462 1.00 4.21 O ATOM 468 CB PRO A 32 -9.076 -1.681 0.821 1.00 73.45 C ATOM 469 CG PRO A 32 -9.663 -2.222 2.094 1.00 45.03 C ATOM 470 CD PRO A 32 -8.839 -3.453 2.423 1.00 64.40 C ATOM 0 HA PRO A 32 -7.073 -2.165 -0.023 1.00 53.13 H new ATOM 0 HB2 PRO A 32 -9.273 -0.614 0.716 1.00 73.45 H new ATOM 0 HB3 PRO A 32 -9.505 -2.172 -0.053 1.00 73.45 H new ATOM 0 HG2 PRO A 32 -9.608 -1.486 2.896 1.00 45.03 H new ATOM 0 HG3 PRO A 32 -10.715 -2.476 1.965 1.00 45.03 H new ATOM 0 HD2 PRO A 32 -8.789 -3.627 3.498 1.00 64.40 H new ATOM 0 HD3 PRO A 32 -9.263 -4.351 1.974 1.00 64.40 H new ATOM 478 N VAL A 33 -5.604 -0.464 0.879 1.00 14.31 N ATOM 479 CA VAL A 33 -4.801 0.742 1.158 1.00 41.34 C ATOM 480 C VAL A 33 -5.029 1.777 0.044 1.00 63.03 C ATOM 481 O VAL A 33 -5.513 1.436 -1.038 1.00 74.23 O ATOM 482 CB VAL A 33 -3.264 0.411 1.302 1.00 23.20 C ATOM 483 CG1 VAL A 33 -3.015 -0.480 2.543 1.00 64.24 C ATOM 484 CG2 VAL A 33 -2.696 -0.229 0.014 1.00 72.11 C ATOM 0 H VAL A 33 -5.190 -1.072 0.172 1.00 14.31 H new ATOM 0 HA VAL A 33 -5.127 1.153 2.113 1.00 41.34 H new ATOM 0 HB VAL A 33 -2.728 1.349 1.449 1.00 23.20 H new ATOM 0 HG11 VAL A 33 -1.950 -0.698 2.627 1.00 64.24 H new ATOM 0 HG12 VAL A 33 -3.350 0.042 3.439 1.00 64.24 H new ATOM 0 HG13 VAL A 33 -3.569 -1.413 2.438 1.00 64.24 H new ATOM 0 HG21 VAL A 33 -1.636 -0.443 0.151 1.00 72.11 H new ATOM 0 HG22 VAL A 33 -3.229 -1.156 -0.197 1.00 72.11 H new ATOM 0 HG23 VAL A 33 -2.822 0.460 -0.821 1.00 72.11 H new ATOM 494 N CYS A 34 -4.691 3.041 0.328 1.00 41.33 N ATOM 495 CA CYS A 34 -4.804 4.141 -0.644 1.00 71.20 C ATOM 496 C CYS A 34 -3.731 4.018 -1.729 1.00 30.43 C ATOM 497 O CYS A 34 -2.801 3.198 -1.603 1.00 34.23 O ATOM 498 CB CYS A 34 -4.671 5.488 0.078 1.00 5.31 C ATOM 499 SG CYS A 34 -3.116 5.704 0.963 1.00 74.43 S ATOM 0 H CYS A 34 -4.331 3.332 1.237 1.00 41.33 H new ATOM 0 HA CYS A 34 -5.782 4.084 -1.122 1.00 71.20 H new ATOM 0 HB2 CYS A 34 -4.774 6.290 -0.652 1.00 5.31 H new ATOM 0 HB3 CYS A 34 -5.495 5.592 0.784 1.00 5.31 H new ATOM 0 HG CYS A 34 -3.339 6.312 2.090 1.00 74.43 H new ATOM 504 N ASN A 35 -3.857 4.857 -2.780 1.00 13.50 N ATOM 505 CA ASN A 35 -2.860 4.920 -3.861 1.00 53.10 C ATOM 506 C ASN A 35 -1.482 5.302 -3.284 1.00 61.43 C ATOM 507 O ASN A 35 -0.506 4.610 -3.537 1.00 71.10 O ATOM 508 CB ASN A 35 -3.268 5.919 -4.972 1.00 33.14 C ATOM 509 CG ASN A 35 -2.309 5.918 -6.181 1.00 4.42 C ATOM 510 OD1 ASN A 35 -1.811 4.866 -6.604 1.00 61.23 O ATOM 511 ND2 ASN A 35 -2.022 7.092 -6.724 1.00 44.21 N ATOM 0 H ASN A 35 -4.641 5.499 -2.899 1.00 13.50 H new ATOM 0 HA ASN A 35 -2.805 3.931 -4.316 1.00 53.10 H new ATOM 0 HB2 ASN A 35 -4.274 5.678 -5.316 1.00 33.14 H new ATOM 0 HB3 ASN A 35 -3.308 6.923 -4.550 1.00 33.14 H new ATOM 0 HD21 ASN A 35 -1.376 7.145 -7.511 1.00 44.21 H new ATOM 0 HD22 ASN A 35 -2.447 7.942 -6.355 1.00 44.21 H new ATOM 518 N ALA A 36 -1.469 6.361 -2.441 1.00 74.21 N ATOM 519 CA ALA A 36 -0.254 6.915 -1.802 1.00 62.45 C ATOM 520 C ALA A 36 0.553 5.839 -1.036 1.00 10.34 C ATOM 521 O ALA A 36 1.779 5.750 -1.184 1.00 43.12 O ATOM 522 CB ALA A 36 -0.667 8.064 -0.858 1.00 5.55 C ATOM 0 H ALA A 36 -2.318 6.863 -2.182 1.00 74.21 H new ATOM 0 HA ALA A 36 0.404 7.292 -2.585 1.00 62.45 H new ATOM 0 HB1 ALA A 36 0.221 8.480 -0.381 1.00 5.55 H new ATOM 0 HB2 ALA A 36 -1.170 8.843 -1.431 1.00 5.55 H new ATOM 0 HB3 ALA A 36 -1.344 7.682 -0.094 1.00 5.55 H new ATOM 528 N CYS A 37 -0.152 5.017 -0.230 1.00 51.31 N ATOM 529 CA CYS A 37 0.483 3.936 0.561 1.00 43.43 C ATOM 530 C CYS A 37 1.016 2.818 -0.343 1.00 51.53 C ATOM 531 O CYS A 37 2.095 2.268 -0.103 1.00 44.40 O ATOM 532 CB CYS A 37 -0.498 3.368 1.613 1.00 11.11 C ATOM 533 SG CYS A 37 -1.031 4.589 2.833 1.00 62.02 S ATOM 0 H CYS A 37 -1.163 5.080 -0.108 1.00 51.31 H new ATOM 0 HA CYS A 37 1.332 4.372 1.087 1.00 43.43 H new ATOM 0 HB2 CYS A 37 -1.375 2.969 1.103 1.00 11.11 H new ATOM 0 HB3 CYS A 37 -0.022 2.534 2.129 1.00 11.11 H new ATOM 0 HG CYS A 37 -1.838 5.440 2.271 1.00 62.02 H new ATOM 538 N GLY A 38 0.245 2.526 -1.394 1.00 31.33 N ATOM 539 CA GLY A 38 0.585 1.501 -2.371 1.00 21.11 C ATOM 540 C GLY A 38 1.733 1.912 -3.292 1.00 64.40 C ATOM 541 O GLY A 38 2.419 1.051 -3.838 1.00 52.03 O ATOM 0 H GLY A 38 -0.637 3.000 -1.588 1.00 31.33 H new ATOM 0 HA2 GLY A 38 0.856 0.584 -1.848 1.00 21.11 H new ATOM 0 HA3 GLY A 38 -0.295 1.276 -2.974 1.00 21.11 H new ATOM 545 N LEU A 39 1.935 3.238 -3.461 1.00 12.45 N ATOM 546 CA LEU A 39 3.074 3.797 -4.219 1.00 41.33 C ATOM 547 C LEU A 39 4.385 3.518 -3.471 1.00 65.51 C ATOM 548 O LEU A 39 5.401 3.185 -4.086 1.00 1.51 O ATOM 549 CB LEU A 39 2.897 5.332 -4.448 1.00 32.40 C ATOM 550 CG LEU A 39 1.754 5.747 -5.428 1.00 34.03 C ATOM 551 CD1 LEU A 39 1.565 7.280 -5.457 1.00 62.45 C ATOM 552 CD2 LEU A 39 2.008 5.182 -6.840 1.00 35.02 C ATOM 0 H LEU A 39 1.313 3.949 -3.076 1.00 12.45 H new ATOM 0 HA LEU A 39 3.108 3.314 -5.195 1.00 41.33 H new ATOM 0 HB2 LEU A 39 2.712 5.805 -3.483 1.00 32.40 H new ATOM 0 HB3 LEU A 39 3.837 5.734 -4.825 1.00 32.40 H new ATOM 0 HG LEU A 39 0.824 5.314 -5.059 1.00 34.03 H new ATOM 0 HD11 LEU A 39 0.762 7.535 -6.149 1.00 62.45 H new ATOM 0 HD12 LEU A 39 1.309 7.634 -4.458 1.00 62.45 H new ATOM 0 HD13 LEU A 39 2.490 7.755 -5.784 1.00 62.45 H new ATOM 0 HD21 LEU A 39 1.198 5.485 -7.504 1.00 35.02 H new ATOM 0 HD22 LEU A 39 2.954 5.567 -7.221 1.00 35.02 H new ATOM 0 HD23 LEU A 39 2.052 4.094 -6.794 1.00 35.02 H new ATOM 564 N TYR A 40 4.331 3.634 -2.126 1.00 21.51 N ATOM 565 CA TYR A 40 5.483 3.344 -1.256 1.00 53.43 C ATOM 566 C TYR A 40 5.824 1.837 -1.322 1.00 23.50 C ATOM 567 O TYR A 40 6.997 1.466 -1.319 1.00 35.02 O ATOM 568 CB TYR A 40 5.201 3.792 0.213 1.00 75.53 C ATOM 569 CG TYR A 40 6.475 3.992 1.062 1.00 41.31 C ATOM 570 CD1 TYR A 40 7.222 2.906 1.533 1.00 72.15 C ATOM 571 CD2 TYR A 40 6.936 5.275 1.378 1.00 72.43 C ATOM 572 CE1 TYR A 40 8.375 3.091 2.269 1.00 73.32 C ATOM 573 CE2 TYR A 40 8.086 5.461 2.115 1.00 35.21 C ATOM 574 CZ TYR A 40 8.803 4.370 2.558 1.00 42.14 C ATOM 575 OH TYR A 40 9.946 4.559 3.300 1.00 62.15 O ATOM 0 H TYR A 40 3.495 3.928 -1.621 1.00 21.51 H new ATOM 0 HA TYR A 40 6.343 3.912 -1.612 1.00 53.43 H new ATOM 0 HB2 TYR A 40 4.637 4.725 0.196 1.00 75.53 H new ATOM 0 HB3 TYR A 40 4.569 3.046 0.695 1.00 75.53 H new ATOM 0 HD1 TYR A 40 6.889 1.902 1.316 1.00 72.15 H new ATOM 0 HD2 TYR A 40 6.380 6.136 1.038 1.00 72.43 H new ATOM 0 HE1 TYR A 40 8.939 2.238 2.617 1.00 73.32 H new ATOM 0 HE2 TYR A 40 8.425 6.460 2.345 1.00 35.21 H new ATOM 0 HH TYR A 40 10.108 5.519 3.412 1.00 62.15 H new ATOM 585 N MET A 41 4.778 0.985 -1.405 1.00 62.00 N ATOM 586 CA MET A 41 4.945 -0.479 -1.526 1.00 31.03 C ATOM 587 C MET A 41 5.522 -0.864 -2.898 1.00 55.11 C ATOM 588 O MET A 41 6.233 -1.860 -3.028 1.00 1.34 O ATOM 589 CB MET A 41 3.598 -1.220 -1.308 1.00 54.54 C ATOM 590 CG MET A 41 2.905 -0.917 0.024 1.00 42.55 C ATOM 591 SD MET A 41 1.737 -2.202 0.513 1.00 42.43 S ATOM 592 CE MET A 41 2.858 -3.568 0.849 1.00 34.14 C ATOM 0 H MET A 41 3.805 1.289 -1.390 1.00 62.00 H new ATOM 0 HA MET A 41 5.646 -0.783 -0.749 1.00 31.03 H new ATOM 0 HB2 MET A 41 2.921 -0.959 -2.121 1.00 54.54 H new ATOM 0 HB3 MET A 41 3.776 -2.293 -1.373 1.00 54.54 H new ATOM 0 HG2 MET A 41 3.659 -0.802 0.803 1.00 42.55 H new ATOM 0 HG3 MET A 41 2.380 0.035 -0.053 1.00 42.55 H new ATOM 0 HE1 MET A 41 2.399 -4.247 1.568 1.00 34.14 H new ATOM 0 HE2 MET A 41 3.065 -4.105 -0.077 1.00 34.14 H new ATOM 0 HE3 MET A 41 3.790 -3.181 1.260 1.00 34.14 H new ATOM 602 N LYS A 42 5.192 -0.067 -3.916 1.00 41.12 N ATOM 603 CA LYS A 42 5.633 -0.309 -5.298 1.00 51.40 C ATOM 604 C LYS A 42 7.129 0.063 -5.426 1.00 1.31 C ATOM 605 O LYS A 42 7.902 -0.645 -6.075 1.00 30.22 O ATOM 606 CB LYS A 42 4.722 0.514 -6.278 1.00 42.35 C ATOM 607 CG LYS A 42 4.606 -0.042 -7.727 1.00 0.15 C ATOM 608 CD LYS A 42 5.873 0.178 -8.585 1.00 41.53 C ATOM 609 CE LYS A 42 5.731 -0.398 -10.002 1.00 30.43 C ATOM 610 NZ LYS A 42 6.977 -0.211 -10.800 1.00 23.53 N ATOM 0 H LYS A 42 4.612 0.765 -3.809 1.00 41.12 H new ATOM 0 HA LYS A 42 5.534 -1.362 -5.562 1.00 51.40 H new ATOM 0 HB2 LYS A 42 3.721 0.572 -5.850 1.00 42.35 H new ATOM 0 HB3 LYS A 42 5.105 1.533 -6.330 1.00 42.35 H new ATOM 0 HG2 LYS A 42 4.392 -1.110 -7.680 1.00 0.15 H new ATOM 0 HG3 LYS A 42 3.758 0.432 -8.221 1.00 0.15 H new ATOM 0 HD2 LYS A 42 6.083 1.246 -8.650 1.00 41.53 H new ATOM 0 HD3 LYS A 42 6.727 -0.286 -8.092 1.00 41.53 H new ATOM 0 HE2 LYS A 42 5.494 -1.460 -9.941 1.00 30.43 H new ATOM 0 HE3 LYS A 42 4.897 0.086 -10.510 1.00 30.43 H new ATOM 0 HZ1 LYS A 42 6.844 -0.612 -11.750 1.00 23.53 H new ATOM 0 HZ2 LYS A 42 7.190 0.804 -10.879 1.00 23.53 H new ATOM 0 HZ3 LYS A 42 7.767 -0.695 -10.328 1.00 23.53 H new ATOM 624 N LEU A 43 7.522 1.168 -4.766 1.00 4.52 N ATOM 625 CA LEU A 43 8.897 1.702 -4.815 1.00 55.44 C ATOM 626 C LEU A 43 9.854 0.953 -3.856 1.00 44.31 C ATOM 627 O LEU A 43 10.999 0.676 -4.215 1.00 44.24 O ATOM 628 CB LEU A 43 8.879 3.218 -4.454 1.00 71.45 C ATOM 629 CG LEU A 43 8.144 4.166 -5.452 1.00 61.04 C ATOM 630 CD1 LEU A 43 8.038 5.597 -4.872 1.00 31.10 C ATOM 631 CD2 LEU A 43 8.830 4.165 -6.833 1.00 50.24 C ATOM 0 H LEU A 43 6.893 1.718 -4.181 1.00 4.52 H new ATOM 0 HA LEU A 43 9.270 1.556 -5.829 1.00 55.44 H new ATOM 0 HB2 LEU A 43 8.415 3.329 -3.474 1.00 71.45 H new ATOM 0 HB3 LEU A 43 9.910 3.558 -4.359 1.00 71.45 H new ATOM 0 HG LEU A 43 7.132 3.788 -5.594 1.00 61.04 H new ATOM 0 HD11 LEU A 43 7.522 6.241 -5.584 1.00 31.10 H new ATOM 0 HD12 LEU A 43 7.479 5.570 -3.937 1.00 31.10 H new ATOM 0 HD13 LEU A 43 9.038 5.989 -4.686 1.00 31.10 H new ATOM 0 HD21 LEU A 43 8.294 4.835 -7.506 1.00 50.24 H new ATOM 0 HD22 LEU A 43 9.861 4.504 -6.728 1.00 50.24 H new ATOM 0 HD23 LEU A 43 8.821 3.155 -7.243 1.00 50.24 H new ATOM 643 N HIS A 44 9.381 0.636 -2.633 1.00 14.13 N ATOM 644 CA HIS A 44 10.263 0.204 -1.506 1.00 31.33 C ATOM 645 C HIS A 44 9.800 -1.121 -0.863 1.00 24.24 C ATOM 646 O HIS A 44 10.397 -1.571 0.126 1.00 42.32 O ATOM 647 CB HIS A 44 10.326 1.333 -0.434 1.00 51.32 C ATOM 648 CG HIS A 44 10.764 2.673 -0.976 1.00 42.21 C ATOM 649 ND1 HIS A 44 12.006 2.878 -1.528 1.00 64.12 N ATOM 650 CD2 HIS A 44 10.092 3.842 -1.135 1.00 74.34 C ATOM 651 CE1 HIS A 44 12.087 4.101 -2.001 1.00 44.21 C ATOM 652 NE2 HIS A 44 10.939 4.708 -1.776 1.00 24.14 N ATOM 0 H HIS A 44 8.391 0.668 -2.391 1.00 14.13 H new ATOM 0 HA HIS A 44 11.256 0.022 -1.916 1.00 31.33 H new ATOM 0 HB2 HIS A 44 9.342 1.442 0.022 1.00 51.32 H new ATOM 0 HB3 HIS A 44 11.013 1.031 0.357 1.00 51.32 H new ATOM 0 HD2 HIS A 44 9.081 4.050 -0.817 1.00 74.34 H new ATOM 0 HE1 HIS A 44 12.947 4.535 -2.490 1.00 44.21 H new ATOM 0 HE2 HIS A 44 10.717 5.669 -2.037 1.00 24.14 H new ATOM 661 N GLY A 45 8.735 -1.736 -1.404 1.00 25.43 N ATOM 662 CA GLY A 45 8.282 -3.059 -0.947 1.00 61.44 C ATOM 663 C GLY A 45 7.291 -2.998 0.210 1.00 24.22 C ATOM 664 O GLY A 45 6.175 -3.522 0.113 1.00 14.33 O ATOM 0 H GLY A 45 8.173 -1.338 -2.157 1.00 25.43 H new ATOM 0 HA2 GLY A 45 7.820 -3.584 -1.783 1.00 61.44 H new ATOM 0 HA3 GLY A 45 9.149 -3.645 -0.642 1.00 61.44 H new ATOM 668 N VAL A 46 7.712 -2.363 1.313 1.00 63.15 N ATOM 669 CA VAL A 46 6.902 -2.253 2.546 1.00 62.02 C ATOM 670 C VAL A 46 5.876 -1.086 2.447 1.00 41.44 C ATOM 671 O VAL A 46 6.041 -0.193 1.604 1.00 25.21 O ATOM 672 CB VAL A 46 7.835 -2.056 3.799 1.00 23.41 C ATOM 673 CG1 VAL A 46 8.794 -3.260 3.972 1.00 22.23 C ATOM 674 CG2 VAL A 46 8.611 -0.714 3.728 1.00 13.04 C ATOM 0 H VAL A 46 8.623 -1.909 1.381 1.00 63.15 H new ATOM 0 HA VAL A 46 6.344 -3.182 2.664 1.00 62.02 H new ATOM 0 HB VAL A 46 7.198 -2.010 4.682 1.00 23.41 H new ATOM 0 HG11 VAL A 46 9.427 -3.098 4.844 1.00 22.23 H new ATOM 0 HG12 VAL A 46 8.212 -4.172 4.110 1.00 22.23 H new ATOM 0 HG13 VAL A 46 9.418 -3.358 3.084 1.00 22.23 H new ATOM 0 HG21 VAL A 46 9.244 -0.613 4.609 1.00 13.04 H new ATOM 0 HG22 VAL A 46 9.231 -0.699 2.832 1.00 13.04 H new ATOM 0 HG23 VAL A 46 7.903 0.114 3.693 1.00 13.04 H new ATOM 684 N PRO A 47 4.786 -1.083 3.300 1.00 33.13 N ATOM 685 CA PRO A 47 3.829 0.050 3.374 1.00 43.23 C ATOM 686 C PRO A 47 4.495 1.366 3.816 1.00 43.40 C ATOM 687 O PRO A 47 5.630 1.370 4.309 1.00 71.13 O ATOM 688 CB PRO A 47 2.764 -0.420 4.409 1.00 54.33 C ATOM 689 CG PRO A 47 2.911 -1.912 4.459 1.00 75.40 C ATOM 690 CD PRO A 47 4.385 -2.176 4.225 1.00 43.21 C ATOM 0 HA PRO A 47 3.403 0.278 2.397 1.00 43.23 H new ATOM 0 HB2 PRO A 47 2.939 0.028 5.387 1.00 54.33 H new ATOM 0 HB3 PRO A 47 1.759 -0.132 4.101 1.00 54.33 H new ATOM 0 HG2 PRO A 47 2.589 -2.307 5.422 1.00 75.40 H new ATOM 0 HG3 PRO A 47 2.299 -2.393 3.696 1.00 75.40 H new ATOM 0 HD2 PRO A 47 4.952 -2.144 5.155 1.00 43.21 H new ATOM 0 HD3 PRO A 47 4.553 -3.158 3.783 1.00 43.21 H new ATOM 698 N ARG A 48 3.764 2.465 3.619 1.00 71.53 N ATOM 699 CA ARG A 48 4.192 3.818 4.003 1.00 13.11 C ATOM 700 C ARG A 48 4.280 3.935 5.551 1.00 33.11 C ATOM 701 O ARG A 48 3.243 3.863 6.224 1.00 23.32 O ATOM 702 CB ARG A 48 3.184 4.846 3.420 1.00 40.31 C ATOM 703 CG ARG A 48 3.486 6.328 3.739 1.00 64.25 C ATOM 704 CD ARG A 48 2.379 7.265 3.215 1.00 72.22 C ATOM 705 NE ARG A 48 2.400 8.588 3.872 1.00 35.21 N ATOM 706 CZ ARG A 48 1.808 9.697 3.388 1.00 4.12 C ATOM 707 NH1 ARG A 48 1.171 9.680 2.217 1.00 33.35 N ATOM 708 NH2 ARG A 48 1.829 10.811 4.097 1.00 64.41 N ATOM 0 H ARG A 48 2.843 2.443 3.181 1.00 71.53 H new ATOM 0 HA ARG A 48 5.184 4.024 3.600 1.00 13.11 H new ATOM 0 HB2 ARG A 48 3.153 4.724 2.337 1.00 40.31 H new ATOM 0 HB3 ARG A 48 2.189 4.607 3.796 1.00 40.31 H new ATOM 0 HG2 ARG A 48 3.588 6.454 4.817 1.00 64.25 H new ATOM 0 HG3 ARG A 48 4.440 6.608 3.293 1.00 64.25 H new ATOM 0 HD2 ARG A 48 2.497 7.395 2.139 1.00 72.22 H new ATOM 0 HD3 ARG A 48 1.407 6.799 3.375 1.00 72.22 H new ATOM 0 HE ARG A 48 2.900 8.668 4.758 1.00 35.21 H new ATOM 0 HH11 ARG A 48 1.127 8.818 1.673 1.00 33.35 H new ATOM 0 HH12 ARG A 48 0.728 10.529 1.865 1.00 33.35 H new ATOM 0 HH21 ARG A 48 2.292 10.828 5.006 1.00 64.41 H new ATOM 0 HH22 ARG A 48 1.382 11.654 3.736 1.00 64.41 H new ATOM 722 N PRO A 49 5.516 4.078 6.141 1.00 40.33 N ATOM 723 CA PRO A 49 5.681 4.248 7.598 1.00 22.44 C ATOM 724 C PRO A 49 5.217 5.649 8.033 1.00 51.43 C ATOM 725 O PRO A 49 5.786 6.665 7.619 1.00 71.14 O ATOM 726 CB PRO A 49 7.200 4.036 7.818 1.00 64.01 C ATOM 727 CG PRO A 49 7.836 4.436 6.520 1.00 0.03 C ATOM 728 CD PRO A 49 6.829 4.090 5.441 1.00 74.40 C ATOM 0 HA PRO A 49 5.084 3.555 8.190 1.00 22.44 H new ATOM 0 HB2 PRO A 49 7.569 4.645 8.643 1.00 64.01 H new ATOM 0 HB3 PRO A 49 7.423 2.998 8.064 1.00 64.01 H new ATOM 0 HG2 PRO A 49 8.068 5.501 6.511 1.00 0.03 H new ATOM 0 HG3 PRO A 49 8.774 3.904 6.364 1.00 0.03 H new ATOM 0 HD2 PRO A 49 6.842 4.825 4.636 1.00 74.40 H new ATOM 0 HD3 PRO A 49 7.047 3.121 4.991 1.00 74.40 H new ATOM 736 N LEU A 50 4.144 5.686 8.817 1.00 61.42 N ATOM 737 CA LEU A 50 3.533 6.938 9.282 1.00 23.14 C ATOM 738 C LEU A 50 4.268 7.466 10.511 1.00 71.20 C ATOM 739 O LEU A 50 4.668 8.627 10.565 1.00 44.41 O ATOM 740 CB LEU A 50 2.044 6.696 9.623 1.00 42.12 C ATOM 741 CG LEU A 50 1.195 6.040 8.502 1.00 33.41 C ATOM 742 CD1 LEU A 50 -0.222 5.751 9.011 1.00 41.53 C ATOM 743 CD2 LEU A 50 1.191 6.896 7.211 1.00 71.55 C ATOM 0 H LEU A 50 3.668 4.848 9.152 1.00 61.42 H new ATOM 0 HA LEU A 50 3.606 7.681 8.488 1.00 23.14 H new ATOM 0 HB2 LEU A 50 1.991 6.065 10.510 1.00 42.12 H new ATOM 0 HB3 LEU A 50 1.590 7.652 9.885 1.00 42.12 H new ATOM 0 HG LEU A 50 1.654 5.088 8.235 1.00 33.41 H new ATOM 0 HD11 LEU A 50 -0.808 5.291 8.215 1.00 41.53 H new ATOM 0 HD12 LEU A 50 -0.171 5.073 9.863 1.00 41.53 H new ATOM 0 HD13 LEU A 50 -0.696 6.684 9.317 1.00 41.53 H new ATOM 0 HD21 LEU A 50 0.586 6.403 6.450 1.00 71.55 H new ATOM 0 HD22 LEU A 50 0.772 7.879 7.427 1.00 71.55 H new ATOM 0 HD23 LEU A 50 2.212 7.009 6.846 1.00 71.55 H new