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 21 THR OG1 : rot -141:sc= 0.553 USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= -0.0669 USER MOD Set 1.3: A 35 ASN : amide:sc= -0.0967 K(o=0.39,f=-1.7!) USER MOD Set 2.1: A 13 CYS SG : rot -155:sc= -2.18! USER MOD Set 2.2: A 15 ASN : amide:sc= 1.39 K(o=-16,f=-20) USER MOD Set 2.3: A 16 CYS SG : rot -121:sc= -10.7! USER MOD Set 2.4: A 34 CYS SG : rot -62:sc= -0.212! USER MOD Set 2.5: A 37 CYS SG : rot 59:sc= -3.8! USER MOD Single : A 12 SER OG : rot 180:sc= -0.0773 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot -102:sc= 0.159 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.05! C(o=-2.1!,f=-9.2!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 167:sc= -0.0278 (180deg=-0.271) 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 -14.074 3.054 2.231 1.00 13.34 N ATOM 152 CA LEU A 11 -13.015 2.354 2.991 1.00 14.41 C ATOM 153 C LEU A 11 -12.024 3.380 3.567 1.00 73.10 C ATOM 154 O LEU A 11 -12.014 4.551 3.162 1.00 61.21 O ATOM 155 CB LEU A 11 -12.258 1.332 2.073 1.00 75.24 C ATOM 156 CG LEU A 11 -13.071 0.087 1.588 1.00 50.44 C ATOM 157 CD1 LEU A 11 -12.313 -0.678 0.488 1.00 25.13 C ATOM 158 CD2 LEU A 11 -13.420 -0.842 2.770 1.00 11.22 C ATOM 0 HA LEU A 11 -13.479 1.803 3.809 1.00 14.41 H new ATOM 0 HB2 LEU A 11 -11.898 1.866 1.194 1.00 75.24 H new ATOM 0 HB3 LEU A 11 -11.380 0.976 2.612 1.00 75.24 H new ATOM 0 HG LEU A 11 -14.006 0.447 1.158 1.00 50.44 H new ATOM 0 HD11 LEU A 11 -12.903 -1.538 0.171 1.00 25.13 H new ATOM 0 HD12 LEU A 11 -12.145 -0.019 -0.364 1.00 25.13 H new ATOM 0 HD13 LEU A 11 -11.354 -1.019 0.877 1.00 25.13 H new ATOM 0 HD21 LEU A 11 -13.985 -1.699 2.404 1.00 11.22 H new ATOM 0 HD22 LEU A 11 -12.502 -1.188 3.244 1.00 11.22 H new ATOM 0 HD23 LEU A 11 -14.020 -0.295 3.497 1.00 11.22 H new ATOM 170 N SER A 12 -11.215 2.930 4.530 1.00 75.51 N ATOM 171 CA SER A 12 -10.049 3.671 5.029 1.00 54.14 C ATOM 172 C SER A 12 -8.772 2.868 4.689 1.00 1.22 C ATOM 173 O SER A 12 -8.808 1.628 4.684 1.00 72.21 O ATOM 174 CB SER A 12 -10.167 3.887 6.558 1.00 64.20 C ATOM 175 OG SER A 12 -11.350 4.595 6.910 1.00 62.22 O ATOM 0 H SER A 12 -11.351 2.031 4.992 1.00 75.51 H new ATOM 0 HA SER A 12 -10.000 4.651 4.555 1.00 54.14 H new ATOM 0 HB2 SER A 12 -10.160 2.920 7.062 1.00 64.20 H new ATOM 0 HB3 SER A 12 -9.296 4.438 6.914 1.00 64.20 H new ATOM 0 HG SER A 12 -11.386 4.708 7.883 1.00 62.22 H new ATOM 181 N CYS A 13 -7.671 3.593 4.390 1.00 15.10 N ATOM 182 CA CYS A 13 -6.344 3.016 4.111 1.00 14.31 C ATOM 183 C CYS A 13 -5.876 2.151 5.292 1.00 53.53 C ATOM 184 O CYS A 13 -5.853 2.617 6.436 1.00 72.34 O ATOM 185 CB CYS A 13 -5.343 4.164 3.834 1.00 52.21 C ATOM 186 SG CYS A 13 -3.628 3.644 3.478 1.00 14.25 S ATOM 0 H CYS A 13 -7.683 4.611 4.336 1.00 15.10 H new ATOM 0 HA CYS A 13 -6.401 2.373 3.233 1.00 14.31 H new ATOM 0 HB2 CYS A 13 -5.710 4.747 2.989 1.00 52.21 H new ATOM 0 HB3 CYS A 13 -5.331 4.828 4.698 1.00 52.21 H new ATOM 0 HG CYS A 13 -2.811 4.611 3.774 1.00 14.25 H new ATOM 191 N ALA A 14 -5.533 0.882 5.019 1.00 32.23 N ATOM 192 CA ALA A 14 -5.081 -0.077 6.047 1.00 75.13 C ATOM 193 C ALA A 14 -3.574 0.115 6.338 1.00 64.33 C ATOM 194 O ALA A 14 -2.780 -0.835 6.262 1.00 63.40 O ATOM 195 CB ALA A 14 -5.412 -1.504 5.588 1.00 52.21 C ATOM 0 H ALA A 14 -5.560 0.489 4.078 1.00 32.23 H new ATOM 0 HA ALA A 14 -5.607 0.104 6.984 1.00 75.13 H new ATOM 0 HB1 ALA A 14 -5.080 -2.216 6.344 1.00 52.21 H new ATOM 0 HB2 ALA A 14 -6.489 -1.600 5.447 1.00 52.21 H new ATOM 0 HB3 ALA A 14 -4.903 -1.711 4.647 1.00 52.21 H new ATOM 201 N ASN A 15 -3.216 1.364 6.683 1.00 42.11 N ATOM 202 CA ASN A 15 -1.836 1.792 6.952 1.00 14.33 C ATOM 203 C ASN A 15 -1.854 3.224 7.523 1.00 22.14 C ATOM 204 O ASN A 15 -1.347 3.475 8.624 1.00 2.24 O ATOM 205 CB ASN A 15 -0.966 1.704 5.662 1.00 10.40 C ATOM 206 CG ASN A 15 0.390 2.384 5.813 1.00 41.01 C ATOM 207 OD1 ASN A 15 1.321 1.828 6.382 1.00 4.40 O ATOM 208 ND2 ASN A 15 0.513 3.586 5.287 1.00 73.42 N ATOM 0 H ASN A 15 -3.894 2.119 6.784 1.00 42.11 H new ATOM 0 HA ASN A 15 -1.386 1.125 7.687 1.00 14.33 H new ATOM 0 HB2 ASN A 15 -0.814 0.656 5.403 1.00 10.40 H new ATOM 0 HB3 ASN A 15 -1.506 2.162 4.834 1.00 10.40 H new ATOM 0 HD21 ASN A 15 1.403 4.080 5.347 1.00 73.42 H new ATOM 0 HD22 ASN A 15 -0.282 4.022 4.819 1.00 73.42 H new ATOM 215 N CYS A 16 -2.460 4.162 6.770 1.00 1.24 N ATOM 216 CA CYS A 16 -2.466 5.602 7.131 1.00 3.24 C ATOM 217 C CYS A 16 -3.878 6.095 7.496 1.00 22.10 C ATOM 218 O CYS A 16 -4.038 7.262 7.887 1.00 60.42 O ATOM 219 CB CYS A 16 -1.906 6.424 5.957 1.00 23.12 C ATOM 220 SG CYS A 16 -2.895 6.316 4.438 1.00 14.31 S ATOM 0 H CYS A 16 -2.955 3.952 5.903 1.00 1.24 H new ATOM 0 HA CYS A 16 -1.837 5.734 8.011 1.00 3.24 H new ATOM 0 HB2 CYS A 16 -1.837 7.469 6.259 1.00 23.12 H new ATOM 0 HB3 CYS A 16 -0.892 6.087 5.742 1.00 23.12 H new ATOM 0 HG CYS A 16 -2.157 5.856 3.471 1.00 14.31 H new ATOM 225 N GLN A 17 -4.896 5.206 7.326 1.00 31.03 N ATOM 226 CA GLN A 17 -6.319 5.457 7.694 1.00 64.44 C ATOM 227 C GLN A 17 -6.970 6.621 6.908 1.00 22.12 C ATOM 228 O GLN A 17 -8.016 7.138 7.314 1.00 12.30 O ATOM 229 CB GLN A 17 -6.485 5.630 9.239 1.00 55.41 C ATOM 230 CG GLN A 17 -6.192 4.350 10.055 1.00 64.22 C ATOM 231 CD GLN A 17 -6.334 4.539 11.571 1.00 32.41 C ATOM 232 OE1 GLN A 17 -7.417 4.382 12.134 1.00 3.43 O ATOM 233 NE2 GLN A 17 -5.241 4.871 12.239 1.00 72.22 N ATOM 0 H GLN A 17 -4.749 4.281 6.923 1.00 31.03 H new ATOM 0 HA GLN A 17 -6.869 4.565 7.394 1.00 64.44 H new ATOM 0 HB2 GLN A 17 -5.819 6.424 9.578 1.00 55.41 H new ATOM 0 HB3 GLN A 17 -7.503 5.956 9.449 1.00 55.41 H new ATOM 0 HG2 GLN A 17 -6.870 3.560 9.731 1.00 64.22 H new ATOM 0 HG3 GLN A 17 -5.180 4.012 9.833 1.00 64.22 H new ATOM 0 HE21 GLN A 17 -4.358 4.994 11.743 1.00 72.22 H new ATOM 0 HE22 GLN A 17 -5.282 5.004 13.249 1.00 72.22 H new ATOM 242 N THR A 18 -6.370 7.005 5.757 1.00 23.42 N ATOM 243 CA THR A 18 -6.950 8.036 4.882 1.00 1.52 C ATOM 244 C THR A 18 -8.082 7.422 4.025 1.00 52.12 C ATOM 245 O THR A 18 -7.911 6.364 3.398 1.00 11.11 O ATOM 246 CB THR A 18 -5.878 8.746 3.972 1.00 23.12 C ATOM 247 OG1 THR A 18 -6.459 9.902 3.362 1.00 22.53 O ATOM 248 CG2 THR A 18 -5.306 7.848 2.864 1.00 73.22 C ATOM 0 H THR A 18 -5.490 6.616 5.419 1.00 23.42 H new ATOM 0 HA THR A 18 -7.362 8.813 5.527 1.00 1.52 H new ATOM 0 HB THR A 18 -5.051 9.009 4.632 1.00 23.12 H new ATOM 0 HG1 THR A 18 -6.684 9.702 2.429 1.00 22.53 H new ATOM 0 HG21 THR A 18 -4.575 8.409 2.282 1.00 73.22 H new ATOM 0 HG22 THR A 18 -4.823 6.980 3.312 1.00 73.22 H new ATOM 0 HG23 THR A 18 -6.113 7.517 2.211 1.00 73.22 H new ATOM 256 N THR A 19 -9.246 8.068 4.055 1.00 5.40 N ATOM 257 CA THR A 19 -10.416 7.670 3.259 1.00 72.33 C ATOM 258 C THR A 19 -10.338 8.292 1.851 1.00 14.41 C ATOM 259 O THR A 19 -10.881 7.744 0.884 1.00 51.53 O ATOM 260 CB THR A 19 -11.721 8.114 3.987 1.00 63.54 C ATOM 261 OG1 THR A 19 -11.712 9.547 4.166 1.00 31.33 O ATOM 262 CG2 THR A 19 -11.847 7.442 5.371 1.00 1.32 C ATOM 0 H THR A 19 -9.410 8.890 4.636 1.00 5.40 H new ATOM 0 HA THR A 19 -10.427 6.585 3.152 1.00 72.33 H new ATOM 0 HB THR A 19 -12.568 7.811 3.371 1.00 63.54 H new ATOM 0 HG1 THR A 19 -12.534 9.825 4.622 1.00 31.33 H new ATOM 0 HG21 THR A 19 -12.767 7.772 5.853 1.00 1.32 H new ATOM 0 HG22 THR A 19 -11.869 6.359 5.249 1.00 1.32 H new ATOM 0 HG23 THR A 19 -10.993 7.720 5.989 1.00 1.32 H new ATOM 270 N THR A 20 -9.652 9.450 1.767 1.00 33.13 N ATOM 271 CA THR A 20 -9.403 10.147 0.500 1.00 10.53 C ATOM 272 C THR A 20 -8.200 9.505 -0.242 1.00 74.11 C ATOM 273 O THR A 20 -7.111 9.335 0.330 1.00 41.32 O ATOM 274 CB THR A 20 -9.182 11.693 0.707 1.00 21.22 C ATOM 275 OG1 THR A 20 -8.798 12.322 -0.528 1.00 54.24 O ATOM 276 CG2 THR A 20 -8.140 12.008 1.793 1.00 22.11 C ATOM 0 H THR A 20 -9.257 9.924 2.579 1.00 33.13 H new ATOM 0 HA THR A 20 -10.294 10.036 -0.118 1.00 10.53 H new ATOM 0 HB THR A 20 -10.137 12.096 1.044 1.00 21.22 H new ATOM 0 HG1 THR A 20 -8.667 13.282 -0.379 1.00 54.24 H new ATOM 0 HG21 THR A 20 -8.031 13.088 1.890 1.00 22.11 H new ATOM 0 HG22 THR A 20 -8.468 11.589 2.744 1.00 22.11 H new ATOM 0 HG23 THR A 20 -7.181 11.570 1.515 1.00 22.11 H new ATOM 284 N THR A 21 -8.448 9.137 -1.506 1.00 13.43 N ATOM 285 CA THR A 21 -7.470 8.483 -2.398 1.00 63.44 C ATOM 286 C THR A 21 -7.995 8.520 -3.843 1.00 2.01 C ATOM 287 O THR A 21 -9.161 8.875 -4.085 1.00 12.43 O ATOM 288 CB THR A 21 -7.202 6.995 -1.968 1.00 21.11 C ATOM 289 OG1 THR A 21 -6.251 6.368 -2.849 1.00 32.41 O ATOM 290 CG2 THR A 21 -8.488 6.160 -1.938 1.00 31.01 C ATOM 0 H THR A 21 -9.354 9.287 -1.951 1.00 13.43 H new ATOM 0 HA THR A 21 -6.527 9.026 -2.328 1.00 63.44 H new ATOM 0 HB THR A 21 -6.795 7.034 -0.958 1.00 21.11 H new ATOM 0 HG1 THR A 21 -6.520 5.440 -3.014 1.00 32.41 H new ATOM 0 HG21 THR A 21 -8.252 5.140 -1.636 1.00 31.01 H new ATOM 0 HG22 THR A 21 -9.189 6.597 -1.227 1.00 31.01 H new ATOM 0 HG23 THR A 21 -8.938 6.149 -2.931 1.00 31.01 H new ATOM 298 N THR A 22 -7.125 8.179 -4.800 1.00 32.22 N ATOM 299 CA THR A 22 -7.499 8.040 -6.219 1.00 13.43 C ATOM 300 C THR A 22 -7.611 6.554 -6.607 1.00 40.23 C ATOM 301 O THR A 22 -8.342 6.204 -7.540 1.00 61.15 O ATOM 302 CB THR A 22 -6.448 8.739 -7.130 1.00 22.31 C ATOM 303 OG1 THR A 22 -5.151 8.185 -6.879 1.00 44.34 O ATOM 304 CG2 THR A 22 -6.416 10.264 -6.904 1.00 24.30 C ATOM 0 H THR A 22 -6.140 7.991 -4.616 1.00 32.22 H new ATOM 0 HA THR A 22 -8.469 8.517 -6.361 1.00 13.43 H new ATOM 0 HB THR A 22 -6.735 8.564 -8.167 1.00 22.31 H new ATOM 0 HG1 THR A 22 -4.491 8.625 -7.454 1.00 44.34 H new ATOM 0 HG21 THR A 22 -5.670 10.713 -7.559 1.00 24.30 H new ATOM 0 HG22 THR A 22 -7.396 10.686 -7.128 1.00 24.30 H new ATOM 0 HG23 THR A 22 -6.160 10.473 -5.865 1.00 24.30 H new ATOM 312 N LEU A 23 -6.885 5.685 -5.874 1.00 43.25 N ATOM 313 CA LEU A 23 -6.786 4.253 -6.194 1.00 2.32 C ATOM 314 C LEU A 23 -6.676 3.419 -4.907 1.00 11.21 C ATOM 315 O LEU A 23 -5.840 3.709 -4.042 1.00 34.31 O ATOM 316 CB LEU A 23 -5.551 3.998 -7.111 1.00 54.50 C ATOM 317 CG LEU A 23 -5.330 2.526 -7.602 1.00 34.14 C ATOM 318 CD1 LEU A 23 -6.535 2.010 -8.418 1.00 4.24 C ATOM 319 CD2 LEU A 23 -4.011 2.406 -8.403 1.00 71.24 C ATOM 0 H LEU A 23 -6.354 5.959 -5.047 1.00 43.25 H new ATOM 0 HA LEU A 23 -7.689 3.949 -6.723 1.00 2.32 H new ATOM 0 HB2 LEU A 23 -5.640 4.639 -7.988 1.00 54.50 H new ATOM 0 HB3 LEU A 23 -4.657 4.315 -6.574 1.00 54.50 H new ATOM 0 HG LEU A 23 -5.247 1.891 -6.720 1.00 34.14 H new ATOM 0 HD11 LEU A 23 -6.344 0.987 -8.741 1.00 4.24 H new ATOM 0 HD12 LEU A 23 -7.431 2.034 -7.798 1.00 4.24 H new ATOM 0 HD13 LEU A 23 -6.681 2.645 -9.292 1.00 4.24 H new ATOM 0 HD21 LEU A 23 -3.879 1.376 -8.734 1.00 71.24 H new ATOM 0 HD22 LEU A 23 -4.052 3.063 -9.271 1.00 71.24 H new ATOM 0 HD23 LEU A 23 -3.173 2.694 -7.769 1.00 71.24 H new ATOM 331 N TRP A 24 -7.540 2.391 -4.783 1.00 11.10 N ATOM 332 CA TRP A 24 -7.427 1.370 -3.729 1.00 22.32 C ATOM 333 C TRP A 24 -6.554 0.215 -4.234 1.00 61.25 C ATOM 334 O TRP A 24 -7.000 -0.613 -5.048 1.00 13.41 O ATOM 335 CB TRP A 24 -8.820 0.843 -3.269 1.00 61.51 C ATOM 336 CG TRP A 24 -9.615 1.853 -2.465 1.00 24.31 C ATOM 337 CD1 TRP A 24 -10.804 2.445 -2.803 1.00 73.14 C ATOM 338 CD2 TRP A 24 -9.255 2.398 -1.180 1.00 1.43 C ATOM 339 NE1 TRP A 24 -11.193 3.317 -1.817 1.00 21.34 N ATOM 340 CE2 TRP A 24 -10.267 3.300 -0.810 1.00 43.11 C ATOM 341 CE3 TRP A 24 -8.176 2.205 -0.309 1.00 62.44 C ATOM 342 CZ2 TRP A 24 -10.226 4.014 0.387 1.00 54.42 C ATOM 343 CZ3 TRP A 24 -8.140 2.909 0.876 1.00 72.53 C ATOM 344 CH2 TRP A 24 -9.160 3.804 1.215 1.00 61.42 C ATOM 0 H TRP A 24 -8.332 2.248 -5.410 1.00 11.10 H new ATOM 0 HA TRP A 24 -6.961 1.831 -2.858 1.00 22.32 H new ATOM 0 HB2 TRP A 24 -9.398 0.554 -4.147 1.00 61.51 H new ATOM 0 HB3 TRP A 24 -8.679 -0.056 -2.670 1.00 61.51 H new ATOM 0 HD1 TRP A 24 -11.354 2.253 -3.712 1.00 73.14 H new ATOM 0 HE1 TRP A 24 -12.039 3.887 -1.833 1.00 21.34 H new ATOM 0 HE3 TRP A 24 -7.384 1.515 -0.561 1.00 62.44 H new ATOM 0 HZ2 TRP A 24 -11.010 4.709 0.650 1.00 54.42 H new ATOM 0 HZ3 TRP A 24 -7.311 2.767 1.553 1.00 72.53 H new ATOM 0 HH2 TRP A 24 -9.104 4.340 2.151 1.00 61.42 H new ATOM 355 N ARG A 25 -5.291 0.202 -3.793 1.00 65.15 N ATOM 356 CA ARG A 25 -4.374 -0.917 -4.032 1.00 62.30 C ATOM 357 C ARG A 25 -4.495 -1.893 -2.859 1.00 40.01 C ATOM 358 O ARG A 25 -4.758 -1.478 -1.731 1.00 42.30 O ATOM 359 CB ARG A 25 -2.906 -0.426 -4.184 1.00 55.43 C ATOM 360 CG ARG A 25 -2.710 0.692 -5.238 1.00 61.43 C ATOM 361 CD ARG A 25 -1.238 0.875 -5.661 1.00 40.23 C ATOM 362 NE ARG A 25 -0.748 -0.267 -6.467 1.00 14.12 N ATOM 363 CZ ARG A 25 0.193 -1.162 -6.104 1.00 75.25 C ATOM 364 NH1 ARG A 25 0.797 -1.095 -4.916 1.00 62.51 N ATOM 365 NH2 ARG A 25 0.522 -2.133 -6.939 1.00 61.34 N ATOM 0 H ARG A 25 -4.876 0.967 -3.261 1.00 65.15 H new ATOM 0 HA ARG A 25 -4.643 -1.412 -4.965 1.00 62.30 H new ATOM 0 HB2 ARG A 25 -2.556 -0.063 -3.218 1.00 55.43 H new ATOM 0 HB3 ARG A 25 -2.278 -1.275 -4.452 1.00 55.43 H new ATOM 0 HG2 ARG A 25 -3.309 0.461 -6.119 1.00 61.43 H new ATOM 0 HG3 ARG A 25 -3.085 1.633 -4.835 1.00 61.43 H new ATOM 0 HD2 ARG A 25 -1.138 1.795 -6.237 1.00 40.23 H new ATOM 0 HD3 ARG A 25 -0.616 0.985 -4.773 1.00 40.23 H new ATOM 0 HE ARG A 25 -1.165 -0.389 -7.390 1.00 14.12 H new ATOM 0 HH11 ARG A 25 0.550 -0.355 -4.259 1.00 62.51 H new ATOM 0 HH12 ARG A 25 1.506 -1.784 -4.665 1.00 62.51 H new ATOM 0 HH21 ARG A 25 0.065 -2.200 -7.849 1.00 61.34 H new ATOM 0 HH22 ARG A 25 1.233 -2.815 -6.674 1.00 61.34 H new ATOM 379 N ARG A 26 -4.321 -3.191 -3.122 1.00 11.54 N ATOM 380 CA ARG A 26 -4.354 -4.228 -2.075 1.00 44.20 C ATOM 381 C ARG A 26 -2.937 -4.749 -1.856 1.00 71.02 C ATOM 382 O ARG A 26 -2.250 -5.136 -2.815 1.00 21.34 O ATOM 383 CB ARG A 26 -5.321 -5.407 -2.422 1.00 11.51 C ATOM 384 CG ARG A 26 -6.829 -5.044 -2.461 1.00 60.15 C ATOM 385 CD ARG A 26 -7.222 -4.189 -3.681 1.00 41.12 C ATOM 386 NE ARG A 26 -8.653 -3.874 -3.705 1.00 41.12 N ATOM 387 CZ ARG A 26 -9.311 -3.328 -4.742 1.00 33.33 C ATOM 388 NH1 ARG A 26 -8.676 -3.021 -5.876 1.00 71.43 N ATOM 389 NH2 ARG A 26 -10.609 -3.093 -4.631 1.00 31.04 N ATOM 0 H ARG A 26 -4.154 -3.556 -4.060 1.00 11.54 H new ATOM 0 HA ARG A 26 -4.739 -3.774 -1.162 1.00 44.20 H new ATOM 0 HB2 ARG A 26 -5.037 -5.813 -3.393 1.00 11.51 H new ATOM 0 HB3 ARG A 26 -5.175 -6.201 -1.690 1.00 11.51 H new ATOM 0 HG2 ARG A 26 -7.416 -5.962 -2.466 1.00 60.15 H new ATOM 0 HG3 ARG A 26 -7.089 -4.505 -1.550 1.00 60.15 H new ATOM 0 HD2 ARG A 26 -6.649 -3.262 -3.671 1.00 41.12 H new ATOM 0 HD3 ARG A 26 -6.954 -4.720 -4.595 1.00 41.12 H new ATOM 0 HE ARG A 26 -9.194 -4.086 -2.867 1.00 41.12 H new ATOM 0 HH11 ARG A 26 -7.676 -3.200 -5.965 1.00 71.43 H new ATOM 0 HH12 ARG A 26 -9.191 -2.607 -6.653 1.00 71.43 H new ATOM 0 HH21 ARG A 26 -11.097 -3.326 -3.766 1.00 31.04 H new ATOM 0 HH22 ARG A 26 -11.121 -2.679 -5.410 1.00 31.04 H new ATOM 403 N ASN A 27 -2.506 -4.732 -0.591 1.00 21.21 N ATOM 404 CA ASN A 27 -1.194 -5.238 -0.168 1.00 33.41 C ATOM 405 C ASN A 27 -1.196 -6.784 -0.143 1.00 61.23 C ATOM 406 O ASN A 27 -2.199 -7.426 -0.500 1.00 23.41 O ATOM 407 CB ASN A 27 -0.811 -4.625 1.217 1.00 41.34 C ATOM 408 CG ASN A 27 -1.825 -4.892 2.342 1.00 71.53 C ATOM 409 OD1 ASN A 27 -2.514 -5.905 2.359 1.00 21.44 O ATOM 410 ND2 ASN A 27 -1.924 -3.979 3.293 1.00 60.01 N ATOM 0 H ASN A 27 -3.064 -4.362 0.178 1.00 21.21 H new ATOM 0 HA ASN A 27 -0.434 -4.931 -0.887 1.00 33.41 H new ATOM 0 HB2 ASN A 27 0.158 -5.022 1.519 1.00 41.34 H new ATOM 0 HB3 ASN A 27 -0.693 -3.548 1.102 1.00 41.34 H new ATOM 0 HD21 ASN A 27 -2.583 -4.111 4.060 1.00 60.01 H new ATOM 0 HD22 ASN A 27 -1.341 -3.143 3.260 1.00 60.01 H new ATOM 417 N ALA A 28 -0.077 -7.378 0.317 1.00 51.22 N ATOM 418 CA ALA A 28 0.104 -8.850 0.354 1.00 54.21 C ATOM 419 C ALA A 28 -0.798 -9.528 1.411 1.00 70.42 C ATOM 420 O ALA A 28 -0.954 -10.754 1.403 1.00 22.43 O ATOM 421 CB ALA A 28 1.578 -9.190 0.601 1.00 74.12 C ATOM 0 H ALA A 28 0.725 -6.858 0.672 1.00 51.22 H new ATOM 0 HA ALA A 28 -0.199 -9.243 -0.616 1.00 54.21 H new ATOM 0 HB1 ALA A 28 1.702 -10.273 0.627 1.00 74.12 H new ATOM 0 HB2 ALA A 28 2.187 -8.774 -0.202 1.00 74.12 H new ATOM 0 HB3 ALA A 28 1.895 -8.766 1.554 1.00 74.12 H new ATOM 427 N GLU A 29 -1.377 -8.713 2.312 1.00 14.05 N ATOM 428 CA GLU A 29 -2.292 -9.164 3.379 1.00 44.22 C ATOM 429 C GLU A 29 -3.761 -9.159 2.871 1.00 15.05 C ATOM 430 O GLU A 29 -4.659 -9.661 3.555 1.00 2.24 O ATOM 431 CB GLU A 29 -2.127 -8.219 4.605 1.00 43.25 C ATOM 432 CG GLU A 29 -0.654 -8.004 5.038 1.00 60.11 C ATOM 433 CD GLU A 29 -0.475 -6.906 6.098 1.00 5.42 C ATOM 434 OE1 GLU A 29 -0.635 -5.710 5.755 1.00 63.33 O ATOM 435 OE2 GLU A 29 -0.155 -7.227 7.267 1.00 73.35 O ATOM 0 H GLU A 29 -1.220 -7.705 2.320 1.00 14.05 H new ATOM 0 HA GLU A 29 -2.048 -10.185 3.671 1.00 44.22 H new ATOM 0 HB2 GLU A 29 -2.571 -7.252 4.368 1.00 43.25 H new ATOM 0 HB3 GLU A 29 -2.686 -8.629 5.446 1.00 43.25 H new ATOM 0 HG2 GLU A 29 -0.259 -8.942 5.429 1.00 60.11 H new ATOM 0 HG3 GLU A 29 -0.060 -7.749 4.160 1.00 60.11 H new ATOM 442 N GLY A 30 -3.983 -8.575 1.659 1.00 55.44 N ATOM 443 CA GLY A 30 -5.323 -8.461 1.049 1.00 62.23 C ATOM 444 C GLY A 30 -6.070 -7.191 1.463 1.00 31.01 C ATOM 445 O GLY A 30 -7.228 -6.986 1.076 1.00 53.15 O ATOM 0 H GLY A 30 -3.238 -8.175 1.088 1.00 55.44 H new ATOM 0 HA2 GLY A 30 -5.223 -8.478 -0.036 1.00 62.23 H new ATOM 0 HA3 GLY A 30 -5.917 -9.331 1.328 1.00 62.23 H new ATOM 449 N GLU A 31 -5.394 -6.349 2.255 1.00 10.23 N ATOM 450 CA GLU A 31 -5.963 -5.132 2.854 1.00 2.30 C ATOM 451 C GLU A 31 -5.951 -3.941 1.865 1.00 45.13 C ATOM 452 O GLU A 31 -4.979 -3.777 1.114 1.00 3.35 O ATOM 453 CB GLU A 31 -5.173 -4.785 4.143 1.00 60.44 C ATOM 454 CG GLU A 31 -5.330 -5.816 5.279 1.00 12.34 C ATOM 455 CD GLU A 31 -6.787 -5.950 5.769 1.00 34.35 C ATOM 456 OE1 GLU A 31 -7.252 -5.073 6.529 1.00 65.22 O ATOM 457 OE2 GLU A 31 -7.473 -6.925 5.397 1.00 74.22 O ATOM 0 H GLU A 31 -4.416 -6.497 2.503 1.00 10.23 H new ATOM 0 HA GLU A 31 -7.007 -5.323 3.102 1.00 2.30 H new ATOM 0 HB2 GLU A 31 -4.116 -4.694 3.894 1.00 60.44 H new ATOM 0 HB3 GLU A 31 -5.500 -3.810 4.505 1.00 60.44 H new ATOM 0 HG2 GLU A 31 -4.977 -6.788 4.933 1.00 12.34 H new ATOM 0 HG3 GLU A 31 -4.695 -5.526 6.116 1.00 12.34 H new ATOM 464 N PRO A 32 -7.027 -3.076 1.871 1.00 22.32 N ATOM 465 CA PRO A 32 -7.140 -1.934 0.953 1.00 1.42 C ATOM 466 C PRO A 32 -6.385 -0.692 1.488 1.00 52.44 C ATOM 467 O PRO A 32 -6.847 0.000 2.407 1.00 61.33 O ATOM 468 CB PRO A 32 -8.683 -1.689 0.862 1.00 71.41 C ATOM 469 CG PRO A 32 -9.323 -2.555 1.934 1.00 14.32 C ATOM 470 CD PRO A 32 -8.197 -3.108 2.787 1.00 22.43 C ATOM 0 HA PRO A 32 -6.690 -2.128 -0.021 1.00 1.42 H new ATOM 0 HB2 PRO A 32 -8.919 -0.637 1.022 1.00 71.41 H new ATOM 0 HB3 PRO A 32 -9.060 -1.953 -0.126 1.00 71.41 H new ATOM 0 HG2 PRO A 32 -10.015 -1.970 2.540 1.00 14.32 H new ATOM 0 HG3 PRO A 32 -9.899 -3.364 1.484 1.00 14.32 H new ATOM 0 HD2 PRO A 32 -8.029 -2.499 3.675 1.00 22.43 H new ATOM 0 HD3 PRO A 32 -8.412 -4.120 3.130 1.00 22.43 H new ATOM 478 N VAL A 33 -5.196 -0.452 0.928 1.00 61.22 N ATOM 479 CA VAL A 33 -4.393 0.751 1.198 1.00 42.04 C ATOM 480 C VAL A 33 -4.587 1.759 0.053 1.00 42.11 C ATOM 481 O VAL A 33 -4.851 1.372 -1.096 1.00 11.22 O ATOM 482 CB VAL A 33 -2.864 0.404 1.372 1.00 15.10 C ATOM 483 CG1 VAL A 33 -2.652 -0.522 2.596 1.00 70.33 C ATOM 484 CG2 VAL A 33 -2.262 -0.214 0.085 1.00 2.34 C ATOM 0 H VAL A 33 -4.756 -1.092 0.267 1.00 61.22 H new ATOM 0 HA VAL A 33 -4.734 1.189 2.136 1.00 42.04 H new ATOM 0 HB VAL A 33 -2.331 1.337 1.553 1.00 15.10 H new ATOM 0 HG11 VAL A 33 -1.591 -0.751 2.700 1.00 70.33 H new ATOM 0 HG12 VAL A 33 -3.005 -0.021 3.497 1.00 70.33 H new ATOM 0 HG13 VAL A 33 -3.210 -1.447 2.453 1.00 70.33 H new ATOM 0 HG21 VAL A 33 -1.208 -0.438 0.248 1.00 2.34 H new ATOM 0 HG22 VAL A 33 -2.794 -1.133 -0.161 1.00 2.34 H new ATOM 0 HG23 VAL A 33 -2.360 0.493 -0.738 1.00 2.34 H new ATOM 494 N CYS A 34 -4.464 3.051 0.380 1.00 64.11 N ATOM 495 CA CYS A 34 -4.599 4.155 -0.591 1.00 33.23 C ATOM 496 C CYS A 34 -3.457 4.148 -1.625 1.00 73.35 C ATOM 497 O CYS A 34 -2.512 3.357 -1.521 1.00 5.43 O ATOM 498 CB CYS A 34 -4.607 5.494 0.172 1.00 62.31 C ATOM 499 SG CYS A 34 -3.090 5.797 1.144 1.00 45.00 S ATOM 0 H CYS A 34 -4.267 3.367 1.330 1.00 64.11 H new ATOM 0 HA CYS A 34 -5.534 4.023 -1.135 1.00 33.23 H new ATOM 0 HB2 CYS A 34 -4.739 6.307 -0.542 1.00 62.31 H new ATOM 0 HB3 CYS A 34 -5.467 5.515 0.842 1.00 62.31 H new ATOM 0 HG CYS A 34 -2.970 4.881 2.059 1.00 45.00 H new ATOM 504 N ASN A 35 -3.548 5.065 -2.608 1.00 43.43 N ATOM 505 CA ASN A 35 -2.540 5.210 -3.674 1.00 21.23 C ATOM 506 C ASN A 35 -1.186 5.674 -3.089 1.00 43.23 C ATOM 507 O ASN A 35 -0.150 5.187 -3.492 1.00 31.24 O ATOM 508 CB ASN A 35 -3.023 6.190 -4.790 1.00 33.44 C ATOM 509 CG ASN A 35 -3.224 7.646 -4.327 1.00 20.22 C ATOM 510 OD1 ASN A 35 -3.659 7.914 -3.202 1.00 35.41 O ATOM 511 ND2 ASN A 35 -2.876 8.597 -5.178 1.00 40.44 N ATOM 0 H ASN A 35 -4.322 5.725 -2.684 1.00 43.43 H new ATOM 0 HA ASN A 35 -2.401 4.230 -4.131 1.00 21.23 H new ATOM 0 HB2 ASN A 35 -2.297 6.179 -5.603 1.00 33.44 H new ATOM 0 HB3 ASN A 35 -3.964 5.820 -5.197 1.00 33.44 H new ATOM 0 HD21 ASN A 35 -2.964 9.577 -4.911 1.00 40.44 H new ATOM 0 HD22 ASN A 35 -2.519 8.350 -6.101 1.00 40.44 H new ATOM 518 N ALA A 36 -1.237 6.573 -2.081 1.00 74.12 N ATOM 519 CA ALA A 36 -0.032 7.134 -1.427 1.00 3.21 C ATOM 520 C ALA A 36 0.783 6.050 -0.682 1.00 70.23 C ATOM 521 O ALA A 36 2.020 6.065 -0.698 1.00 0.21 O ATOM 522 CB ALA A 36 -0.439 8.262 -0.470 1.00 13.14 C ATOM 0 H ALA A 36 -2.112 6.930 -1.698 1.00 74.12 H new ATOM 0 HA ALA A 36 0.615 7.538 -2.206 1.00 3.21 H new ATOM 0 HB1 ALA A 36 0.450 8.672 0.009 1.00 13.14 H new ATOM 0 HB2 ALA A 36 -0.945 9.049 -1.029 1.00 13.14 H new ATOM 0 HB3 ALA A 36 -1.112 7.868 0.291 1.00 13.14 H new ATOM 528 N CYS A 37 0.059 5.109 -0.042 1.00 32.23 N ATOM 529 CA CYS A 37 0.656 3.983 0.714 1.00 1.42 C ATOM 530 C CYS A 37 1.008 2.822 -0.218 1.00 71.45 C ATOM 531 O CYS A 37 1.966 2.083 0.028 1.00 14.44 O ATOM 532 CB CYS A 37 -0.330 3.517 1.804 1.00 12.40 C ATOM 533 SG CYS A 37 -0.835 4.842 2.920 1.00 64.33 S ATOM 0 H CYS A 37 -0.961 5.107 -0.034 1.00 32.23 H new ATOM 0 HA CYS A 37 1.579 4.325 1.183 1.00 1.42 H new ATOM 0 HB2 CYS A 37 -1.215 3.095 1.328 1.00 12.40 H new ATOM 0 HB3 CYS A 37 0.131 2.718 2.384 1.00 12.40 H new ATOM 0 HG CYS A 37 -1.398 5.794 2.237 1.00 64.33 H new ATOM 538 N GLY A 38 0.215 2.698 -1.293 1.00 33.21 N ATOM 539 CA GLY A 38 0.334 1.608 -2.250 1.00 4.21 C ATOM 540 C GLY A 38 1.521 1.777 -3.178 1.00 1.42 C ATOM 541 O GLY A 38 2.184 0.800 -3.507 1.00 13.31 O ATOM 0 H GLY A 38 -0.529 3.359 -1.516 1.00 33.21 H new ATOM 0 HA2 GLY A 38 0.429 0.665 -1.712 1.00 4.21 H new ATOM 0 HA3 GLY A 38 -0.580 1.547 -2.841 1.00 4.21 H new ATOM 545 N LEU A 39 1.783 3.026 -3.599 1.00 23.35 N ATOM 546 CA LEU A 39 2.934 3.365 -4.455 1.00 44.44 C ATOM 547 C LEU A 39 4.239 3.246 -3.655 1.00 13.24 C ATOM 548 O LEU A 39 5.261 2.838 -4.201 1.00 41.33 O ATOM 549 CB LEU A 39 2.785 4.787 -5.063 1.00 61.35 C ATOM 550 CG LEU A 39 1.605 4.982 -6.074 1.00 64.23 C ATOM 551 CD1 LEU A 39 1.511 6.454 -6.524 1.00 34.33 C ATOM 552 CD2 LEU A 39 1.730 4.028 -7.282 1.00 53.23 C ATOM 0 H LEU A 39 1.203 3.829 -3.356 1.00 23.35 H new ATOM 0 HA LEU A 39 2.965 2.657 -5.283 1.00 44.44 H new ATOM 0 HB2 LEU A 39 2.659 5.498 -4.247 1.00 61.35 H new ATOM 0 HB3 LEU A 39 3.716 5.044 -5.568 1.00 61.35 H new ATOM 0 HG LEU A 39 0.678 4.728 -5.560 1.00 64.23 H new ATOM 0 HD11 LEU A 39 0.685 6.568 -7.226 1.00 34.33 H new ATOM 0 HD12 LEU A 39 1.339 7.090 -5.655 1.00 34.33 H new ATOM 0 HD13 LEU A 39 2.442 6.746 -7.009 1.00 34.33 H new ATOM 0 HD21 LEU A 39 0.894 4.191 -7.963 1.00 53.23 H new ATOM 0 HD22 LEU A 39 2.667 4.223 -7.804 1.00 53.23 H new ATOM 0 HD23 LEU A 39 1.717 2.995 -6.933 1.00 53.23 H new ATOM 564 N TYR A 40 4.184 3.575 -2.354 1.00 71.13 N ATOM 565 CA TYR A 40 5.332 3.417 -1.442 1.00 12.42 C ATOM 566 C TYR A 40 5.651 1.913 -1.277 1.00 22.32 C ATOM 567 O TYR A 40 6.812 1.519 -1.282 1.00 61.20 O ATOM 568 CB TYR A 40 5.032 4.079 -0.071 1.00 64.42 C ATOM 569 CG TYR A 40 6.288 4.340 0.784 1.00 52.53 C ATOM 570 CD1 TYR A 40 6.919 3.314 1.487 1.00 44.12 C ATOM 571 CD2 TYR A 40 6.849 5.611 0.867 1.00 63.12 C ATOM 572 CE1 TYR A 40 8.055 3.538 2.229 1.00 2.31 C ATOM 573 CE2 TYR A 40 7.979 5.836 1.612 1.00 25.34 C ATOM 574 CZ TYR A 40 8.579 4.803 2.289 1.00 65.50 C ATOM 575 OH TYR A 40 9.721 5.034 3.022 1.00 72.22 O ATOM 0 H TYR A 40 3.350 3.955 -1.906 1.00 71.13 H new ATOM 0 HA TYR A 40 6.203 3.917 -1.865 1.00 12.42 H new ATOM 0 HB2 TYR A 40 4.516 5.024 -0.240 1.00 64.42 H new ATOM 0 HB3 TYR A 40 4.350 3.439 0.489 1.00 64.42 H new ATOM 0 HD1 TYR A 40 6.505 2.317 1.448 1.00 44.12 H new ATOM 0 HD2 TYR A 40 6.388 6.432 0.337 1.00 63.12 H new ATOM 0 HE1 TYR A 40 8.529 2.725 2.759 1.00 2.31 H new ATOM 0 HE2 TYR A 40 8.398 6.830 1.666 1.00 25.34 H new ATOM 0 HH TYR A 40 9.963 5.982 2.961 1.00 72.22 H new ATOM 585 N MET A 41 4.587 1.106 -1.133 1.00 22.54 N ATOM 586 CA MET A 41 4.656 -0.373 -1.128 1.00 4.01 C ATOM 587 C MET A 41 5.250 -0.900 -2.454 1.00 73.25 C ATOM 588 O MET A 41 6.073 -1.819 -2.459 1.00 41.11 O ATOM 589 CB MET A 41 3.219 -0.935 -0.891 1.00 14.04 C ATOM 590 CG MET A 41 3.007 -2.439 -1.186 1.00 51.54 C ATOM 591 SD MET A 41 3.974 -3.541 -0.137 1.00 1.43 S ATOM 592 CE MET A 41 3.307 -3.198 1.487 1.00 40.35 C ATOM 0 H MET A 41 3.639 1.463 -1.015 1.00 22.54 H new ATOM 0 HA MET A 41 5.314 -0.709 -0.327 1.00 4.01 H new ATOM 0 HB2 MET A 41 2.948 -0.750 0.148 1.00 14.04 H new ATOM 0 HB3 MET A 41 2.524 -0.365 -1.508 1.00 14.04 H new ATOM 0 HG2 MET A 41 1.950 -2.676 -1.066 1.00 51.54 H new ATOM 0 HG3 MET A 41 3.260 -2.633 -2.228 1.00 51.54 H new ATOM 0 HE1 MET A 41 3.644 -3.962 2.187 1.00 40.35 H new ATOM 0 HE2 MET A 41 3.652 -2.220 1.823 1.00 40.35 H new ATOM 0 HE3 MET A 41 2.218 -3.202 1.441 1.00 40.35 H new ATOM 602 N LYS A 42 4.837 -0.269 -3.563 1.00 52.33 N ATOM 603 CA LYS A 42 5.186 -0.683 -4.937 1.00 64.43 C ATOM 604 C LYS A 42 6.683 -0.392 -5.229 1.00 45.31 C ATOM 605 O LYS A 42 7.349 -1.146 -5.937 1.00 4.44 O ATOM 606 CB LYS A 42 4.224 0.056 -5.935 1.00 40.13 C ATOM 607 CG LYS A 42 3.924 -0.662 -7.276 1.00 42.55 C ATOM 608 CD LYS A 42 5.080 -0.596 -8.290 1.00 54.12 C ATOM 609 CE LYS A 42 4.796 -1.377 -9.580 1.00 2.02 C ATOM 610 NZ LYS A 42 5.946 -1.324 -10.515 1.00 71.44 N ATOM 0 H LYS A 42 4.241 0.558 -3.534 1.00 52.33 H new ATOM 0 HA LYS A 42 5.054 -1.758 -5.060 1.00 64.43 H new ATOM 0 HB2 LYS A 42 3.277 0.234 -5.425 1.00 40.13 H new ATOM 0 HB3 LYS A 42 4.653 1.032 -6.161 1.00 40.13 H new ATOM 0 HG2 LYS A 42 3.691 -1.707 -7.073 1.00 42.55 H new ATOM 0 HG3 LYS A 42 3.035 -0.218 -7.724 1.00 42.55 H new ATOM 0 HD2 LYS A 42 5.277 0.447 -8.540 1.00 54.12 H new ATOM 0 HD3 LYS A 42 5.985 -0.989 -7.826 1.00 54.12 H new ATOM 0 HE2 LYS A 42 4.573 -2.416 -9.336 1.00 2.02 H new ATOM 0 HE3 LYS A 42 3.911 -0.967 -10.067 1.00 2.02 H new ATOM 0 HZ1 LYS A 42 5.719 -1.862 -11.375 1.00 71.44 H new ATOM 0 HZ2 LYS A 42 6.143 -0.334 -10.767 1.00 71.44 H new ATOM 0 HZ3 LYS A 42 6.784 -1.738 -10.059 1.00 71.44 H new ATOM 624 N LEU A 43 7.197 0.705 -4.650 1.00 33.23 N ATOM 625 CA LEU A 43 8.566 1.198 -4.898 1.00 72.42 C ATOM 626 C LEU A 43 9.582 0.676 -3.859 1.00 51.02 C ATOM 627 O LEU A 43 10.737 0.402 -4.198 1.00 62.14 O ATOM 628 CB LEU A 43 8.544 2.753 -4.888 1.00 22.32 C ATOM 629 CG LEU A 43 7.759 3.434 -6.056 1.00 75.24 C ATOM 630 CD1 LEU A 43 7.631 4.957 -5.834 1.00 13.13 C ATOM 631 CD2 LEU A 43 8.401 3.110 -7.424 1.00 54.32 C ATOM 0 H LEU A 43 6.672 1.281 -3.991 1.00 33.23 H new ATOM 0 HA LEU A 43 8.891 0.823 -5.868 1.00 72.42 H new ATOM 0 HB2 LEU A 43 8.112 3.085 -3.944 1.00 22.32 H new ATOM 0 HB3 LEU A 43 9.573 3.111 -4.911 1.00 22.32 H new ATOM 0 HG LEU A 43 6.750 3.022 -6.063 1.00 75.24 H new ATOM 0 HD11 LEU A 43 7.080 5.401 -6.663 1.00 13.13 H new ATOM 0 HD12 LEU A 43 7.098 5.145 -4.902 1.00 13.13 H new ATOM 0 HD13 LEU A 43 8.625 5.402 -5.779 1.00 13.13 H new ATOM 0 HD21 LEU A 43 7.833 3.597 -8.217 1.00 54.32 H new ATOM 0 HD22 LEU A 43 9.429 3.472 -7.438 1.00 54.32 H new ATOM 0 HD23 LEU A 43 8.394 2.032 -7.583 1.00 54.32 H new ATOM 643 N HIS A 44 9.155 0.555 -2.592 1.00 51.41 N ATOM 644 CA HIS A 44 10.084 0.366 -1.441 1.00 34.41 C ATOM 645 C HIS A 44 9.788 -0.927 -0.661 1.00 1.13 C ATOM 646 O HIS A 44 10.444 -1.194 0.358 1.00 40.44 O ATOM 647 CB HIS A 44 10.016 1.606 -0.504 1.00 63.24 C ATOM 648 CG HIS A 44 10.231 2.921 -1.219 1.00 23.12 C ATOM 649 ND1 HIS A 44 11.408 3.233 -1.864 1.00 1.04 N ATOM 650 CD2 HIS A 44 9.383 3.952 -1.478 1.00 73.14 C ATOM 651 CE1 HIS A 44 11.280 4.392 -2.472 1.00 1.44 C ATOM 652 NE2 HIS A 44 10.065 4.844 -2.259 1.00 2.25 N ATOM 0 H HIS A 44 8.170 0.583 -2.327 1.00 51.41 H new ATOM 0 HA HIS A 44 11.094 0.268 -1.838 1.00 34.41 H new ATOM 0 HB2 HIS A 44 9.044 1.625 -0.011 1.00 63.24 H new ATOM 0 HB3 HIS A 44 10.768 1.501 0.278 1.00 63.24 H new ATOM 0 HD2 HIS A 44 8.364 4.048 -1.133 1.00 73.14 H new ATOM 0 HE1 HIS A 44 12.045 4.889 -3.050 1.00 1.44 H new ATOM 0 HE2 HIS A 44 9.690 5.721 -2.619 1.00 2.25 H new ATOM 661 N GLY A 45 8.791 -1.710 -1.120 1.00 64.15 N ATOM 662 CA GLY A 45 8.484 -3.030 -0.541 1.00 43.12 C ATOM 663 C GLY A 45 7.577 -2.964 0.691 1.00 34.42 C ATOM 664 O GLY A 45 6.688 -3.802 0.860 1.00 11.43 O ATOM 0 H GLY A 45 8.182 -1.447 -1.895 1.00 64.15 H new ATOM 0 HA2 GLY A 45 8.006 -3.648 -1.301 1.00 43.12 H new ATOM 0 HA3 GLY A 45 9.417 -3.524 -0.269 1.00 43.12 H new ATOM 668 N VAL A 46 7.839 -1.992 1.576 1.00 40.01 N ATOM 669 CA VAL A 46 7.035 -1.740 2.791 1.00 50.12 C ATOM 670 C VAL A 46 6.069 -0.544 2.553 1.00 61.01 C ATOM 671 O VAL A 46 6.321 0.254 1.649 1.00 21.05 O ATOM 672 CB VAL A 46 7.982 -1.463 4.022 1.00 34.22 C ATOM 673 CG1 VAL A 46 8.857 -2.701 4.327 1.00 45.04 C ATOM 674 CG2 VAL A 46 8.847 -0.199 3.797 1.00 35.31 C ATOM 0 H VAL A 46 8.623 -1.348 1.471 1.00 40.01 H new ATOM 0 HA VAL A 46 6.437 -2.624 3.013 1.00 50.12 H new ATOM 0 HB VAL A 46 7.355 -1.272 4.893 1.00 34.22 H new ATOM 0 HG11 VAL A 46 9.503 -2.489 5.179 1.00 45.04 H new ATOM 0 HG12 VAL A 46 8.216 -3.551 4.560 1.00 45.04 H new ATOM 0 HG13 VAL A 46 9.470 -2.937 3.457 1.00 45.04 H new ATOM 0 HG21 VAL A 46 9.488 -0.037 4.664 1.00 35.31 H new ATOM 0 HG22 VAL A 46 9.465 -0.334 2.909 1.00 35.31 H new ATOM 0 HG23 VAL A 46 8.198 0.666 3.659 1.00 35.31 H new ATOM 684 N PRO A 47 4.944 -0.403 3.343 1.00 2.54 N ATOM 685 CA PRO A 47 3.978 0.717 3.165 1.00 41.21 C ATOM 686 C PRO A 47 4.510 2.057 3.738 1.00 15.23 C ATOM 687 O PRO A 47 5.631 2.120 4.255 1.00 13.42 O ATOM 688 CB PRO A 47 2.732 0.206 3.919 1.00 45.21 C ATOM 689 CG PRO A 47 3.292 -0.625 5.037 1.00 55.23 C ATOM 690 CD PRO A 47 4.519 -1.307 4.458 1.00 35.21 C ATOM 0 HA PRO A 47 3.781 0.952 2.119 1.00 41.21 H new ATOM 0 HB2 PRO A 47 2.130 1.032 4.299 1.00 45.21 H new ATOM 0 HB3 PRO A 47 2.087 -0.385 3.268 1.00 45.21 H new ATOM 0 HG2 PRO A 47 3.555 -0.005 5.894 1.00 55.23 H new ATOM 0 HG3 PRO A 47 2.563 -1.357 5.385 1.00 55.23 H new ATOM 0 HD2 PRO A 47 5.305 -1.416 5.205 1.00 35.21 H new ATOM 0 HD3 PRO A 47 4.285 -2.307 4.094 1.00 35.21 H new ATOM 698 N ARG A 48 3.691 3.124 3.640 1.00 22.42 N ATOM 699 CA ARG A 48 4.132 4.515 3.920 1.00 20.24 C ATOM 700 C ARG A 48 4.005 4.879 5.425 1.00 24.32 C ATOM 701 O ARG A 48 2.889 5.024 5.923 1.00 24.11 O ATOM 702 CB ARG A 48 3.293 5.506 3.060 1.00 24.24 C ATOM 703 CG ARG A 48 3.801 6.965 3.085 1.00 73.43 C ATOM 704 CD ARG A 48 2.911 7.922 2.276 1.00 44.24 C ATOM 705 NE ARG A 48 3.374 9.318 2.385 1.00 73.55 N ATOM 706 CZ ARG A 48 2.619 10.410 2.177 1.00 42.21 C ATOM 707 NH1 ARG A 48 1.334 10.299 1.837 1.00 45.01 N ATOM 708 NH2 ARG A 48 3.161 11.613 2.318 1.00 64.22 N ATOM 0 H ARG A 48 2.711 3.052 3.367 1.00 22.42 H new ATOM 0 HA ARG A 48 5.187 4.590 3.658 1.00 20.24 H new ATOM 0 HB2 ARG A 48 3.285 5.155 2.028 1.00 24.24 H new ATOM 0 HB3 ARG A 48 2.261 5.488 3.411 1.00 24.24 H new ATOM 0 HG2 ARG A 48 3.851 7.309 4.118 1.00 73.43 H new ATOM 0 HG3 ARG A 48 4.816 6.998 2.688 1.00 73.43 H new ATOM 0 HD2 ARG A 48 2.909 7.620 1.229 1.00 44.24 H new ATOM 0 HD3 ARG A 48 1.883 7.851 2.631 1.00 44.24 H new ATOM 0 HE ARG A 48 4.350 9.467 2.640 1.00 73.55 H new ATOM 0 HH11 ARG A 48 0.912 9.376 1.732 1.00 45.01 H new ATOM 0 HH12 ARG A 48 0.773 11.137 1.682 1.00 45.01 H new ATOM 0 HH21 ARG A 48 4.142 11.703 2.582 1.00 64.22 H new ATOM 0 HH22 ARG A 48 2.596 12.448 2.162 1.00 64.22 H new ATOM 722 N PRO A 49 5.138 5.070 6.174 1.00 70.52 N ATOM 723 CA PRO A 49 5.083 5.483 7.601 1.00 25.43 C ATOM 724 C PRO A 49 4.651 6.967 7.751 1.00 51.14 C ATOM 725 O PRO A 49 4.896 7.786 6.854 1.00 63.11 O ATOM 726 CB PRO A 49 6.533 5.250 8.086 1.00 2.23 C ATOM 727 CG PRO A 49 7.376 5.445 6.859 1.00 21.23 C ATOM 728 CD PRO A 49 6.548 4.920 5.702 1.00 51.33 C ATOM 0 HA PRO A 49 4.348 4.926 8.182 1.00 25.43 H new ATOM 0 HB2 PRO A 49 6.807 5.954 8.872 1.00 2.23 H new ATOM 0 HB3 PRO A 49 6.658 4.249 8.498 1.00 2.23 H new ATOM 0 HG2 PRO A 49 7.623 6.497 6.717 1.00 21.23 H new ATOM 0 HG3 PRO A 49 8.319 4.904 6.942 1.00 21.23 H new ATOM 0 HD2 PRO A 49 6.727 5.491 4.791 1.00 51.33 H new ATOM 0 HD3 PRO A 49 6.787 3.880 5.479 1.00 51.33 H new ATOM 736 N LEU A 50 4.000 7.299 8.881 1.00 53.34 N ATOM 737 CA LEU A 50 3.538 8.678 9.180 1.00 41.14 C ATOM 738 C LEU A 50 4.291 9.262 10.390 1.00 41.43 C ATOM 739 O LEU A 50 4.866 8.518 11.202 1.00 53.12 O ATOM 740 CB LEU A 50 2.006 8.702 9.468 1.00 73.12 C ATOM 741 CG LEU A 50 1.058 8.214 8.324 1.00 34.30 C ATOM 742 CD1 LEU A 50 -0.423 8.357 8.746 1.00 0.32 C ATOM 743 CD2 LEU A 50 1.338 8.948 6.988 1.00 74.44 C ATOM 0 H LEU A 50 3.777 6.625 9.614 1.00 53.34 H new ATOM 0 HA LEU A 50 3.747 9.288 8.301 1.00 41.14 H new ATOM 0 HB2 LEU A 50 1.818 8.088 10.348 1.00 73.12 H new ATOM 0 HB3 LEU A 50 1.726 9.723 9.726 1.00 73.12 H new ATOM 0 HG LEU A 50 1.263 7.157 8.153 1.00 34.30 H new ATOM 0 HD11 LEU A 50 -1.067 8.012 7.937 1.00 0.32 H new ATOM 0 HD12 LEU A 50 -0.607 7.757 9.637 1.00 0.32 H new ATOM 0 HD13 LEU A 50 -0.640 9.403 8.962 1.00 0.32 H new ATOM 0 HD21 LEU A 50 0.658 8.579 6.221 1.00 74.44 H new ATOM 0 HD22 LEU A 50 1.187 10.019 7.123 1.00 74.44 H new ATOM 0 HD23 LEU A 50 2.367 8.763 6.680 1.00 74.44 H new