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 18 THR OG1 : rot 180:sc= 0.453 USER MOD Set 1.2: A 20 THR OG1 : rot -2:sc= 0.0435 USER MOD Set 2.1: A 13 CYS SG : rot -145:sc= -2.01! USER MOD Set 2.2: A 15 ASN : amide:sc= -3.38! C(o=-11!,f=-11!) USER MOD Set 2.3: A 16 CYS SG : rot -125:sc= -3.51! USER MOD Set 2.4: A 34 CYS SG : rot -94:sc= 1.7 USER MOD Set 2.5: A 37 CYS SG : rot 94:sc= -3.57! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -117:sc= 0.185 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.76! C(o=-2.8!,f=-4.5!) USER MOD Single : A 35 ASN : amide:sc= -0.459 K(o=-0.46,f=-6.2!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 163:sc= -0.345 (180deg=-1.42) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc=-0.00518 X(o=-0.0052,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.237 0.535 5.183 1.00 63.42 N ATOM 152 CA LEU A 11 -12.981 0.793 4.460 1.00 25.54 C ATOM 153 C LEU A 11 -12.292 2.090 4.920 1.00 63.20 C ATOM 154 O LEU A 11 -12.863 3.185 4.826 1.00 74.11 O ATOM 155 CB LEU A 11 -13.223 0.844 2.923 1.00 50.22 C ATOM 156 CG LEU A 11 -13.832 -0.437 2.263 1.00 52.45 C ATOM 157 CD1 LEU A 11 -13.902 -0.281 0.728 1.00 24.33 C ATOM 158 CD2 LEU A 11 -13.041 -1.702 2.660 1.00 64.51 C ATOM 0 HA LEU A 11 -12.315 -0.038 4.694 1.00 25.54 H new ATOM 0 HB2 LEU A 11 -13.885 1.683 2.711 1.00 50.22 H new ATOM 0 HB3 LEU A 11 -12.272 1.058 2.436 1.00 50.22 H new ATOM 0 HG LEU A 11 -14.849 -0.556 2.637 1.00 52.45 H new ATOM 0 HD11 LEU A 11 -14.329 -1.183 0.290 1.00 24.33 H new ATOM 0 HD12 LEU A 11 -14.528 0.575 0.477 1.00 24.33 H new ATOM 0 HD13 LEU A 11 -12.899 -0.125 0.332 1.00 24.33 H new ATOM 0 HD21 LEU A 11 -13.489 -2.575 2.185 1.00 64.51 H new ATOM 0 HD22 LEU A 11 -12.006 -1.602 2.332 1.00 64.51 H new ATOM 0 HD23 LEU A 11 -13.069 -1.823 3.743 1.00 64.51 H new ATOM 170 N SER A 12 -11.086 1.922 5.454 1.00 34.42 N ATOM 171 CA SER A 12 -10.119 2.992 5.708 1.00 51.34 C ATOM 172 C SER A 12 -8.746 2.470 5.251 1.00 62.11 C ATOM 173 O SER A 12 -8.504 1.251 5.313 1.00 44.25 O ATOM 174 CB SER A 12 -10.088 3.377 7.213 1.00 55.12 C ATOM 175 OG SER A 12 -11.372 3.733 7.706 1.00 23.03 O ATOM 0 H SER A 12 -10.740 1.004 5.733 1.00 34.42 H new ATOM 0 HA SER A 12 -10.396 3.894 5.162 1.00 51.34 H new ATOM 0 HB2 SER A 12 -9.699 2.539 7.792 1.00 55.12 H new ATOM 0 HB3 SER A 12 -9.402 4.211 7.358 1.00 55.12 H new ATOM 0 HG SER A 12 -11.305 3.966 8.656 1.00 23.03 H new ATOM 181 N CYS A 13 -7.878 3.377 4.744 1.00 65.23 N ATOM 182 CA CYS A 13 -6.488 3.036 4.370 1.00 75.35 C ATOM 183 C CYS A 13 -5.800 2.407 5.588 1.00 71.31 C ATOM 184 O CYS A 13 -5.477 3.109 6.547 1.00 34.44 O ATOM 185 CB CYS A 13 -5.725 4.298 3.889 1.00 42.41 C ATOM 186 SG CYS A 13 -4.023 4.015 3.278 1.00 63.43 S ATOM 0 H CYS A 13 -8.119 4.355 4.585 1.00 65.23 H new ATOM 0 HA CYS A 13 -6.489 2.325 3.544 1.00 75.35 H new ATOM 0 HB2 CYS A 13 -6.303 4.768 3.093 1.00 42.41 H new ATOM 0 HB3 CYS A 13 -5.681 5.009 4.714 1.00 42.41 H new ATOM 0 HG CYS A 13 -3.273 5.027 3.599 1.00 63.43 H new ATOM 191 N ALA A 14 -5.650 1.071 5.558 1.00 3.20 N ATOM 192 CA ALA A 14 -5.120 0.276 6.693 1.00 23.33 C ATOM 193 C ALA A 14 -3.716 0.734 7.149 1.00 5.33 C ATOM 194 O ALA A 14 -3.272 0.411 8.255 1.00 65.14 O ATOM 195 CB ALA A 14 -5.108 -1.213 6.317 1.00 35.15 C ATOM 0 H ALA A 14 -5.892 0.505 4.745 1.00 3.20 H new ATOM 0 HA ALA A 14 -5.784 0.439 7.542 1.00 23.33 H new ATOM 0 HB1 ALA A 14 -4.718 -1.796 7.152 1.00 35.15 H new ATOM 0 HB2 ALA A 14 -6.123 -1.539 6.089 1.00 35.15 H new ATOM 0 HB3 ALA A 14 -4.474 -1.362 5.443 1.00 35.15 H new ATOM 201 N ASN A 15 -3.042 1.496 6.275 1.00 44.21 N ATOM 202 CA ASN A 15 -1.720 2.061 6.527 1.00 51.01 C ATOM 203 C ASN A 15 -1.810 3.510 7.090 1.00 24.03 C ATOM 204 O ASN A 15 -1.619 3.721 8.288 1.00 30.05 O ATOM 205 CB ASN A 15 -0.901 1.998 5.217 1.00 14.23 C ATOM 206 CG ASN A 15 0.432 2.709 5.343 1.00 55.44 C ATOM 207 OD1 ASN A 15 1.405 2.136 5.819 1.00 53.33 O ATOM 208 ND2 ASN A 15 0.480 3.964 4.921 1.00 63.23 N ATOM 0 H ASN A 15 -3.413 1.738 5.356 1.00 44.21 H new ATOM 0 HA ASN A 15 -1.214 1.475 7.294 1.00 51.01 H new ATOM 0 HB2 ASN A 15 -0.731 0.956 4.946 1.00 14.23 H new ATOM 0 HB3 ASN A 15 -1.476 2.448 4.408 1.00 14.23 H new ATOM 0 HD21 ASN A 15 1.351 4.491 4.986 1.00 63.23 H new ATOM 0 HD22 ASN A 15 -0.354 4.403 4.531 1.00 63.23 H new ATOM 215 N CYS A 16 -2.122 4.501 6.224 1.00 65.52 N ATOM 216 CA CYS A 16 -1.988 5.947 6.570 1.00 15.35 C ATOM 217 C CYS A 16 -3.276 6.504 7.223 1.00 62.22 C ATOM 218 O CYS A 16 -3.302 7.658 7.658 1.00 62.43 O ATOM 219 CB CYS A 16 -1.633 6.754 5.301 1.00 64.30 C ATOM 220 SG CYS A 16 -2.901 6.655 4.001 1.00 3.35 S ATOM 0 H CYS A 16 -2.469 4.333 5.280 1.00 65.52 H new ATOM 0 HA CYS A 16 -1.186 6.047 7.301 1.00 15.35 H new ATOM 0 HB2 CYS A 16 -1.484 7.799 5.574 1.00 64.30 H new ATOM 0 HB3 CYS A 16 -0.686 6.391 4.902 1.00 64.30 H new ATOM 0 HG CYS A 16 -2.357 6.241 2.895 1.00 3.35 H new ATOM 225 N GLN A 17 -4.327 5.657 7.266 1.00 53.12 N ATOM 226 CA GLN A 17 -5.622 5.945 7.919 1.00 2.24 C ATOM 227 C GLN A 17 -6.343 7.156 7.286 1.00 52.53 C ATOM 228 O GLN A 17 -6.435 8.227 7.888 1.00 25.21 O ATOM 229 CB GLN A 17 -5.459 6.087 9.465 1.00 34.25 C ATOM 230 CG GLN A 17 -4.789 4.867 10.139 1.00 2.33 C ATOM 231 CD GLN A 17 -4.666 4.981 11.658 1.00 20.50 C ATOM 232 OE1 GLN A 17 -5.497 5.600 12.327 1.00 4.43 O ATOM 233 NE2 GLN A 17 -3.633 4.378 12.214 1.00 31.01 N ATOM 0 H GLN A 17 -4.298 4.732 6.837 1.00 53.12 H new ATOM 0 HA GLN A 17 -6.270 5.087 7.743 1.00 2.24 H new ATOM 0 HB2 GLN A 17 -4.868 6.978 9.678 1.00 34.25 H new ATOM 0 HB3 GLN A 17 -6.441 6.242 9.911 1.00 34.25 H new ATOM 0 HG2 GLN A 17 -5.363 3.972 9.898 1.00 2.33 H new ATOM 0 HG3 GLN A 17 -3.794 4.732 9.714 1.00 2.33 H new ATOM 0 HE21 GLN A 17 -2.963 3.874 11.633 1.00 31.01 H new ATOM 0 HE22 GLN A 17 -3.504 4.416 13.225 1.00 31.01 H new ATOM 242 N THR A 18 -6.827 6.967 6.045 1.00 70.23 N ATOM 243 CA THR A 18 -7.653 7.961 5.335 1.00 44.21 C ATOM 244 C THR A 18 -8.788 7.242 4.592 1.00 22.41 C ATOM 245 O THR A 18 -8.596 6.159 4.024 1.00 12.41 O ATOM 246 CB THR A 18 -6.829 8.847 4.325 1.00 54.12 C ATOM 247 OG1 THR A 18 -7.682 9.852 3.745 1.00 63.14 O ATOM 248 CG2 THR A 18 -6.181 8.024 3.187 1.00 31.55 C ATOM 0 H THR A 18 -6.656 6.119 5.505 1.00 70.23 H new ATOM 0 HA THR A 18 -8.055 8.640 6.087 1.00 44.21 H new ATOM 0 HB THR A 18 -6.024 9.305 4.900 1.00 54.12 H new ATOM 0 HG1 THR A 18 -7.163 10.400 3.120 1.00 63.14 H new ATOM 0 HG21 THR A 18 -5.628 8.691 2.525 1.00 31.55 H new ATOM 0 HG22 THR A 18 -5.499 7.288 3.613 1.00 31.55 H new ATOM 0 HG23 THR A 18 -6.959 7.513 2.620 1.00 31.55 H new ATOM 256 N THR A 19 -9.976 7.838 4.634 1.00 73.04 N ATOM 257 CA THR A 19 -11.163 7.336 3.935 1.00 1.32 C ATOM 258 C THR A 19 -11.414 8.136 2.640 1.00 33.25 C ATOM 259 O THR A 19 -12.166 7.692 1.764 1.00 60.32 O ATOM 260 CB THR A 19 -12.410 7.410 4.873 1.00 42.00 C ATOM 261 OG1 THR A 19 -12.611 8.762 5.330 1.00 34.15 O ATOM 262 CG2 THR A 19 -12.254 6.480 6.092 1.00 45.33 C ATOM 0 H THR A 19 -10.147 8.695 5.160 1.00 73.04 H new ATOM 0 HA THR A 19 -10.990 6.295 3.662 1.00 1.32 H new ATOM 0 HB THR A 19 -13.275 7.083 4.295 1.00 42.00 H new ATOM 0 HG1 THR A 19 -13.396 8.796 5.916 1.00 34.15 H new ATOM 0 HG21 THR A 19 -13.139 6.556 6.723 1.00 45.33 H new ATOM 0 HG22 THR A 19 -12.138 5.451 5.752 1.00 45.33 H new ATOM 0 HG23 THR A 19 -11.374 6.774 6.664 1.00 45.33 H new ATOM 270 N THR A 20 -10.768 9.318 2.537 1.00 34.42 N ATOM 271 CA THR A 20 -10.908 10.226 1.389 1.00 65.04 C ATOM 272 C THR A 20 -9.984 9.793 0.223 1.00 1.13 C ATOM 273 O THR A 20 -8.862 10.296 0.073 1.00 1.05 O ATOM 274 CB THR A 20 -10.635 11.716 1.825 1.00 74.21 C ATOM 275 OG1 THR A 20 -9.404 11.797 2.570 1.00 31.13 O ATOM 276 CG2 THR A 20 -11.782 12.289 2.686 1.00 24.31 C ATOM 0 H THR A 20 -10.132 9.666 3.255 1.00 34.42 H new ATOM 0 HA THR A 20 -11.935 10.169 1.027 1.00 65.04 H new ATOM 0 HB THR A 20 -10.564 12.308 0.913 1.00 74.21 H new ATOM 0 HG1 THR A 20 -9.024 10.899 2.673 1.00 31.13 H new ATOM 0 HG21 THR A 20 -11.550 13.317 2.963 1.00 24.31 H new ATOM 0 HG22 THR A 20 -12.711 12.267 2.116 1.00 24.31 H new ATOM 0 HG23 THR A 20 -11.896 11.687 3.588 1.00 24.31 H new ATOM 284 N THR A 21 -10.463 8.799 -0.548 1.00 15.40 N ATOM 285 CA THR A 21 -9.828 8.336 -1.795 1.00 20.32 C ATOM 286 C THR A 21 -10.853 7.524 -2.611 1.00 31.43 C ATOM 287 O THR A 21 -11.645 6.752 -2.045 1.00 44.52 O ATOM 288 CB THR A 21 -8.523 7.480 -1.550 1.00 23.11 C ATOM 289 OG1 THR A 21 -7.972 7.025 -2.808 1.00 55.41 O ATOM 290 CG2 THR A 21 -8.772 6.269 -0.635 1.00 54.22 C ATOM 0 H THR A 21 -11.315 8.288 -0.318 1.00 15.40 H new ATOM 0 HA THR A 21 -9.512 9.221 -2.348 1.00 20.32 H new ATOM 0 HB THR A 21 -7.812 8.136 -1.047 1.00 23.11 H new ATOM 0 HG1 THR A 21 -7.986 6.046 -2.836 1.00 55.41 H new ATOM 0 HG21 THR A 21 -7.842 5.717 -0.501 1.00 54.22 H new ATOM 0 HG22 THR A 21 -9.132 6.613 0.334 1.00 54.22 H new ATOM 0 HG23 THR A 21 -9.519 5.617 -1.089 1.00 54.22 H new ATOM 298 N THR A 22 -10.859 7.734 -3.935 1.00 44.12 N ATOM 299 CA THR A 22 -11.726 6.991 -4.863 1.00 71.32 C ATOM 300 C THR A 22 -11.105 5.613 -5.167 1.00 61.11 C ATOM 301 O THR A 22 -11.797 4.592 -5.179 1.00 23.22 O ATOM 302 CB THR A 22 -11.939 7.801 -6.188 1.00 51.30 C ATOM 303 OG1 THR A 22 -12.393 9.127 -5.867 1.00 63.55 O ATOM 304 CG2 THR A 22 -12.962 7.134 -7.136 1.00 51.32 C ATOM 0 H THR A 22 -10.263 8.423 -4.394 1.00 44.12 H new ATOM 0 HA THR A 22 -12.700 6.846 -4.395 1.00 71.32 H new ATOM 0 HB THR A 22 -10.981 7.831 -6.707 1.00 51.30 H new ATOM 0 HG1 THR A 22 -12.525 9.636 -6.694 1.00 63.55 H new ATOM 0 HG21 THR A 22 -13.070 7.737 -8.037 1.00 51.32 H new ATOM 0 HG22 THR A 22 -12.612 6.138 -7.406 1.00 51.32 H new ATOM 0 HG23 THR A 22 -13.926 7.056 -6.634 1.00 51.32 H new ATOM 312 N LEU A 23 -9.777 5.607 -5.383 1.00 0.45 N ATOM 313 CA LEU A 23 -9.029 4.398 -5.756 1.00 23.22 C ATOM 314 C LEU A 23 -8.562 3.648 -4.497 1.00 0.44 C ATOM 315 O LEU A 23 -7.670 4.117 -3.774 1.00 35.45 O ATOM 316 CB LEU A 23 -7.823 4.770 -6.656 1.00 62.24 C ATOM 317 CG LEU A 23 -6.984 3.569 -7.212 1.00 1.54 C ATOM 318 CD1 LEU A 23 -7.854 2.609 -8.051 1.00 52.44 C ATOM 319 CD2 LEU A 23 -5.774 4.070 -8.021 1.00 33.21 C ATOM 0 H LEU A 23 -9.195 6.441 -5.303 1.00 0.45 H new ATOM 0 HA LEU A 23 -9.687 3.738 -6.321 1.00 23.22 H new ATOM 0 HB2 LEU A 23 -8.191 5.352 -7.501 1.00 62.24 H new ATOM 0 HB3 LEU A 23 -7.158 5.420 -6.087 1.00 62.24 H new ATOM 0 HG LEU A 23 -6.609 3.006 -6.357 1.00 1.54 H new ATOM 0 HD11 LEU A 23 -7.238 1.789 -8.420 1.00 52.44 H new ATOM 0 HD12 LEU A 23 -8.657 2.210 -7.431 1.00 52.44 H new ATOM 0 HD13 LEU A 23 -8.282 3.150 -8.895 1.00 52.44 H new ATOM 0 HD21 LEU A 23 -5.208 3.217 -8.396 1.00 33.21 H new ATOM 0 HD22 LEU A 23 -6.122 4.672 -8.861 1.00 33.21 H new ATOM 0 HD23 LEU A 23 -5.134 4.677 -7.380 1.00 33.21 H new ATOM 331 N TRP A 24 -9.204 2.499 -4.238 1.00 4.14 N ATOM 332 CA TRP A 24 -8.857 1.604 -3.126 1.00 22.02 C ATOM 333 C TRP A 24 -8.025 0.427 -3.647 1.00 25.34 C ATOM 334 O TRP A 24 -8.573 -0.573 -4.137 1.00 55.55 O ATOM 335 CB TRP A 24 -10.137 1.114 -2.396 1.00 3.44 C ATOM 336 CG TRP A 24 -10.820 2.210 -1.615 1.00 72.03 C ATOM 337 CD1 TRP A 24 -11.885 2.978 -2.002 1.00 72.11 C ATOM 338 CD2 TRP A 24 -10.438 2.679 -0.316 1.00 71.05 C ATOM 339 NE1 TRP A 24 -12.200 3.872 -1.009 1.00 20.21 N ATOM 340 CE2 TRP A 24 -11.325 3.709 0.036 1.00 14.43 C ATOM 341 CE3 TRP A 24 -9.435 2.307 0.587 1.00 24.35 C ATOM 342 CZ2 TRP A 24 -11.234 4.381 1.253 1.00 4.45 C ATOM 343 CZ3 TRP A 24 -9.342 2.978 1.785 1.00 0.25 C ATOM 344 CH2 TRP A 24 -10.239 4.003 2.112 1.00 3.34 C ATOM 0 H TRP A 24 -9.986 2.163 -4.800 1.00 4.14 H new ATOM 0 HA TRP A 24 -8.257 2.153 -2.400 1.00 22.02 H new ATOM 0 HB2 TRP A 24 -10.834 0.707 -3.128 1.00 3.44 H new ATOM 0 HB3 TRP A 24 -9.875 0.301 -1.719 1.00 3.44 H new ATOM 0 HD1 TRP A 24 -12.400 2.893 -2.947 1.00 72.11 H new ATOM 0 HE1 TRP A 24 -12.962 4.549 -1.042 1.00 20.21 H new ATOM 0 HE3 TRP A 24 -8.748 1.509 0.348 1.00 24.35 H new ATOM 0 HZ2 TRP A 24 -11.924 5.172 1.509 1.00 4.45 H new ATOM 0 HZ3 TRP A 24 -8.564 2.710 2.485 1.00 0.25 H new ATOM 0 HH2 TRP A 24 -10.143 4.506 3.063 1.00 3.34 H new ATOM 355 N ARG A 25 -6.694 0.585 -3.586 1.00 50.33 N ATOM 356 CA ARG A 25 -5.742 -0.480 -3.928 1.00 23.14 C ATOM 357 C ARG A 25 -5.643 -1.494 -2.778 1.00 73.05 C ATOM 358 O ARG A 25 -6.093 -1.234 -1.663 1.00 13.22 O ATOM 359 CB ARG A 25 -4.337 0.117 -4.229 1.00 23.32 C ATOM 360 CG ARG A 25 -4.291 1.063 -5.448 1.00 31.53 C ATOM 361 CD ARG A 25 -2.855 1.447 -5.844 1.00 34.43 C ATOM 362 NE ARG A 25 -2.827 2.293 -7.053 1.00 42.04 N ATOM 363 CZ ARG A 25 -2.619 1.854 -8.313 1.00 20.33 C ATOM 364 NH1 ARG A 25 -2.415 0.561 -8.565 1.00 54.25 N ATOM 365 NH2 ARG A 25 -2.619 2.722 -9.318 1.00 54.11 N ATOM 0 H ARG A 25 -6.248 1.456 -3.298 1.00 50.33 H new ATOM 0 HA ARG A 25 -6.104 -0.989 -4.821 1.00 23.14 H new ATOM 0 HB2 ARG A 25 -3.991 0.661 -3.350 1.00 23.32 H new ATOM 0 HB3 ARG A 25 -3.636 -0.701 -4.394 1.00 23.32 H new ATOM 0 HG2 ARG A 25 -4.782 0.583 -6.295 1.00 31.53 H new ATOM 0 HG3 ARG A 25 -4.856 1.967 -5.223 1.00 31.53 H new ATOM 0 HD2 ARG A 25 -2.380 1.977 -5.019 1.00 34.43 H new ATOM 0 HD3 ARG A 25 -2.272 0.543 -6.020 1.00 34.43 H new ATOM 0 HE ARG A 25 -2.977 3.294 -6.926 1.00 42.04 H new ATOM 0 HH11 ARG A 25 -2.414 -0.114 -7.800 1.00 54.25 H new ATOM 0 HH12 ARG A 25 -2.259 0.246 -9.523 1.00 54.25 H new ATOM 0 HH21 ARG A 25 -2.775 3.713 -9.136 1.00 54.11 H new ATOM 0 HH22 ARG A 25 -2.463 2.397 -10.272 1.00 54.11 H new ATOM 379 N ARG A 26 -5.086 -2.672 -3.070 1.00 21.41 N ATOM 380 CA ARG A 26 -4.726 -3.666 -2.047 1.00 35.23 C ATOM 381 C ARG A 26 -3.204 -3.721 -1.964 1.00 0.34 C ATOM 382 O ARG A 26 -2.527 -3.811 -2.997 1.00 65.21 O ATOM 383 CB ARG A 26 -5.311 -5.079 -2.358 1.00 72.52 C ATOM 384 CG ARG A 26 -6.828 -5.241 -2.081 1.00 43.42 C ATOM 385 CD ARG A 26 -7.721 -4.424 -3.029 1.00 2.22 C ATOM 386 NE ARG A 26 -9.150 -4.537 -2.704 1.00 61.12 N ATOM 387 CZ ARG A 26 -10.138 -4.006 -3.441 1.00 4.51 C ATOM 388 NH1 ARG A 26 -9.869 -3.316 -4.550 1.00 41.33 N ATOM 389 NH2 ARG A 26 -11.394 -4.177 -3.066 1.00 11.20 N ATOM 0 H ARG A 26 -4.870 -2.967 -4.022 1.00 21.41 H new ATOM 0 HA ARG A 26 -5.156 -3.364 -1.092 1.00 35.23 H new ATOM 0 HB2 ARG A 26 -5.123 -5.310 -3.407 1.00 72.52 H new ATOM 0 HB3 ARG A 26 -4.769 -5.817 -1.767 1.00 72.52 H new ATOM 0 HG2 ARG A 26 -7.093 -6.295 -2.165 1.00 43.42 H new ATOM 0 HG3 ARG A 26 -7.035 -4.941 -1.054 1.00 43.42 H new ATOM 0 HD2 ARG A 26 -7.425 -3.376 -2.986 1.00 2.22 H new ATOM 0 HD3 ARG A 26 -7.558 -4.760 -4.053 1.00 2.22 H new ATOM 0 HE ARG A 26 -9.408 -5.053 -1.863 1.00 61.12 H new ATOM 0 HH11 ARG A 26 -8.902 -3.186 -4.848 1.00 41.33 H new ATOM 0 HH12 ARG A 26 -10.630 -2.918 -5.100 1.00 41.33 H new ATOM 0 HH21 ARG A 26 -11.606 -4.709 -2.222 1.00 11.20 H new ATOM 0 HH22 ARG A 26 -12.151 -3.777 -3.620 1.00 11.20 H new ATOM 403 N ASN A 27 -2.671 -3.647 -0.735 1.00 71.40 N ATOM 404 CA ASN A 27 -1.222 -3.715 -0.492 1.00 23.01 C ATOM 405 C ASN A 27 -0.733 -5.183 -0.592 1.00 2.24 C ATOM 406 O ASN A 27 -1.517 -6.076 -0.948 1.00 22.51 O ATOM 407 CB ASN A 27 -0.883 -3.058 0.876 1.00 0.53 C ATOM 408 CG ASN A 27 -1.296 -3.864 2.105 1.00 63.51 C ATOM 409 OD1 ASN A 27 -0.552 -4.711 2.588 1.00 2.34 O ATOM 410 ND2 ASN A 27 -2.462 -3.590 2.631 1.00 23.33 N ATOM 0 H ASN A 27 -3.228 -3.539 0.113 1.00 71.40 H new ATOM 0 HA ASN A 27 -0.689 -3.152 -1.258 1.00 23.01 H new ATOM 0 HB2 ASN A 27 0.192 -2.883 0.920 1.00 0.53 H new ATOM 0 HB3 ASN A 27 -1.367 -2.082 0.922 1.00 0.53 H new ATOM 0 HD21 ASN A 27 -2.774 -4.086 3.466 1.00 23.33 H new ATOM 0 HD22 ASN A 27 -3.059 -2.880 2.207 1.00 23.33 H new ATOM 417 N ALA A 28 0.552 -5.436 -0.269 1.00 62.21 N ATOM 418 CA ALA A 28 1.187 -6.774 -0.440 1.00 4.31 C ATOM 419 C ALA A 28 0.572 -7.869 0.474 1.00 43.34 C ATOM 420 O ALA A 28 0.806 -9.064 0.258 1.00 62.03 O ATOM 421 CB ALA A 28 2.706 -6.677 -0.216 1.00 23.30 C ATOM 0 H ALA A 28 1.180 -4.730 0.115 1.00 62.21 H new ATOM 0 HA ALA A 28 0.987 -7.083 -1.466 1.00 4.31 H new ATOM 0 HB1 ALA A 28 3.156 -7.661 -0.344 1.00 23.30 H new ATOM 0 HB2 ALA A 28 3.137 -5.984 -0.939 1.00 23.30 H new ATOM 0 HB3 ALA A 28 2.903 -6.317 0.794 1.00 23.30 H new ATOM 427 N GLU A 29 -0.201 -7.442 1.493 1.00 5.24 N ATOM 428 CA GLU A 29 -0.904 -8.337 2.445 1.00 12.41 C ATOM 429 C GLU A 29 -2.428 -8.348 2.189 1.00 43.23 C ATOM 430 O GLU A 29 -3.171 -9.047 2.888 1.00 61.41 O ATOM 431 CB GLU A 29 -0.580 -7.890 3.893 1.00 71.44 C ATOM 432 CG GLU A 29 0.919 -7.955 4.238 1.00 0.43 C ATOM 433 CD GLU A 29 1.231 -7.519 5.678 1.00 35.45 C ATOM 434 OE1 GLU A 29 1.105 -6.315 5.977 1.00 54.14 O ATOM 435 OE2 GLU A 29 1.616 -8.374 6.509 1.00 50.20 O ATOM 0 H GLU A 29 -0.359 -6.453 1.684 1.00 5.24 H new ATOM 0 HA GLU A 29 -0.554 -9.359 2.298 1.00 12.41 H new ATOM 0 HB2 GLU A 29 -0.933 -6.869 4.037 1.00 71.44 H new ATOM 0 HB3 GLU A 29 -1.132 -8.519 4.591 1.00 71.44 H new ATOM 0 HG2 GLU A 29 1.275 -8.974 4.089 1.00 0.43 H new ATOM 0 HG3 GLU A 29 1.472 -7.320 3.546 1.00 0.43 H new ATOM 442 N GLY A 30 -2.888 -7.573 1.187 1.00 65.05 N ATOM 443 CA GLY A 30 -4.273 -7.651 0.698 1.00 53.05 C ATOM 444 C GLY A 30 -5.254 -6.687 1.355 1.00 63.31 C ATOM 445 O GLY A 30 -6.454 -6.748 1.057 1.00 15.43 O ATOM 0 H GLY A 30 -2.315 -6.884 0.700 1.00 65.05 H new ATOM 0 HA2 GLY A 30 -4.272 -7.466 -0.376 1.00 53.05 H new ATOM 0 HA3 GLY A 30 -4.636 -8.668 0.846 1.00 53.05 H new ATOM 449 N GLU A 31 -4.779 -5.805 2.254 1.00 41.53 N ATOM 450 CA GLU A 31 -5.660 -4.829 2.944 1.00 54.41 C ATOM 451 C GLU A 31 -5.924 -3.586 2.066 1.00 61.31 C ATOM 452 O GLU A 31 -5.022 -3.151 1.334 1.00 40.01 O ATOM 453 CB GLU A 31 -5.054 -4.411 4.313 1.00 22.15 C ATOM 454 CG GLU A 31 -4.822 -5.581 5.284 1.00 73.22 C ATOM 455 CD GLU A 31 -6.081 -6.439 5.492 1.00 1.54 C ATOM 456 OE1 GLU A 31 -7.083 -5.921 6.012 1.00 33.10 O ATOM 457 OE2 GLU A 31 -6.078 -7.629 5.119 1.00 52.24 O ATOM 0 H GLU A 31 -3.797 -5.744 2.522 1.00 41.53 H new ATOM 0 HA GLU A 31 -6.617 -5.319 3.124 1.00 54.41 H new ATOM 0 HB2 GLU A 31 -4.104 -3.905 4.138 1.00 22.15 H new ATOM 0 HB3 GLU A 31 -5.718 -3.687 4.786 1.00 22.15 H new ATOM 0 HG2 GLU A 31 -4.018 -6.210 4.903 1.00 73.22 H new ATOM 0 HG3 GLU A 31 -4.491 -5.189 6.246 1.00 73.22 H new ATOM 464 N PRO A 32 -7.166 -2.989 2.136 1.00 25.31 N ATOM 465 CA PRO A 32 -7.531 -1.796 1.330 1.00 23.23 C ATOM 466 C PRO A 32 -6.770 -0.527 1.793 1.00 14.42 C ATOM 467 O PRO A 32 -6.989 -0.007 2.895 1.00 25.35 O ATOM 468 CB PRO A 32 -9.069 -1.677 1.532 1.00 73.45 C ATOM 469 CG PRO A 32 -9.332 -2.319 2.867 1.00 73.21 C ATOM 470 CD PRO A 32 -8.309 -3.436 2.997 1.00 11.21 C ATOM 0 HA PRO A 32 -7.258 -1.895 0.279 1.00 23.23 H new ATOM 0 HB2 PRO A 32 -9.390 -0.635 1.524 1.00 73.45 H new ATOM 0 HB3 PRO A 32 -9.613 -2.184 0.735 1.00 73.45 H new ATOM 0 HG2 PRO A 32 -9.227 -1.596 3.676 1.00 73.21 H new ATOM 0 HG3 PRO A 32 -10.348 -2.711 2.919 1.00 73.21 H new ATOM 0 HD2 PRO A 32 -7.998 -3.573 4.033 1.00 11.21 H new ATOM 0 HD3 PRO A 32 -8.715 -4.389 2.658 1.00 11.21 H new ATOM 478 N VAL A 33 -5.828 -0.088 0.957 1.00 41.13 N ATOM 479 CA VAL A 33 -5.048 1.145 1.145 1.00 72.11 C ATOM 480 C VAL A 33 -5.317 2.107 -0.022 1.00 51.42 C ATOM 481 O VAL A 33 -5.776 1.693 -1.092 1.00 10.12 O ATOM 482 CB VAL A 33 -3.499 0.841 1.245 1.00 50.43 C ATOM 483 CG1 VAL A 33 -3.178 0.042 2.534 1.00 61.32 C ATOM 484 CG2 VAL A 33 -2.990 0.099 -0.017 1.00 32.11 C ATOM 0 H VAL A 33 -5.577 -0.591 0.106 1.00 41.13 H new ATOM 0 HA VAL A 33 -5.360 1.605 2.083 1.00 72.11 H new ATOM 0 HB VAL A 33 -2.972 1.793 1.300 1.00 50.43 H new ATOM 0 HG11 VAL A 33 -2.107 -0.156 2.582 1.00 61.32 H new ATOM 0 HG12 VAL A 33 -3.479 0.622 3.406 1.00 61.32 H new ATOM 0 HG13 VAL A 33 -3.721 -0.903 2.521 1.00 61.32 H new ATOM 0 HG21 VAL A 33 -1.922 -0.096 0.081 1.00 32.11 H new ATOM 0 HG22 VAL A 33 -3.523 -0.846 -0.123 1.00 32.11 H new ATOM 0 HG23 VAL A 33 -3.166 0.716 -0.898 1.00 32.11 H new ATOM 494 N CYS A 34 -5.030 3.398 0.202 1.00 30.03 N ATOM 495 CA CYS A 34 -5.094 4.429 -0.845 1.00 12.21 C ATOM 496 C CYS A 34 -3.942 4.246 -1.863 1.00 23.21 C ATOM 497 O CYS A 34 -2.976 3.514 -1.584 1.00 74.40 O ATOM 498 CB CYS A 34 -5.051 5.830 -0.194 1.00 64.42 C ATOM 499 SG CYS A 34 -3.584 6.130 0.859 1.00 72.14 S ATOM 0 H CYS A 34 -4.747 3.757 1.114 1.00 30.03 H new ATOM 0 HA CYS A 34 -6.032 4.329 -1.392 1.00 12.21 H new ATOM 0 HB2 CYS A 34 -5.079 6.584 -0.981 1.00 64.42 H new ATOM 0 HB3 CYS A 34 -5.949 5.965 0.408 1.00 64.42 H new ATOM 0 HG CYS A 34 -3.874 5.855 2.096 1.00 72.14 H new ATOM 504 N ASN A 35 -4.056 4.947 -3.012 1.00 62.40 N ATOM 505 CA ASN A 35 -3.141 4.819 -4.179 1.00 15.24 C ATOM 506 C ASN A 35 -1.646 4.910 -3.778 1.00 44.12 C ATOM 507 O ASN A 35 -0.868 3.995 -4.066 1.00 13.55 O ATOM 508 CB ASN A 35 -3.492 5.905 -5.249 1.00 13.43 C ATOM 509 CG ASN A 35 -2.555 5.919 -6.474 1.00 12.44 C ATOM 510 OD1 ASN A 35 -2.777 5.211 -7.455 1.00 24.34 O ATOM 511 ND2 ASN A 35 -1.515 6.734 -6.424 1.00 33.12 N ATOM 0 H ASN A 35 -4.798 5.631 -3.162 1.00 62.40 H new ATOM 0 HA ASN A 35 -3.289 3.826 -4.604 1.00 15.24 H new ATOM 0 HB2 ASN A 35 -4.514 5.744 -5.591 1.00 13.43 H new ATOM 0 HB3 ASN A 35 -3.465 6.886 -4.775 1.00 13.43 H new ATOM 0 HD21 ASN A 35 -0.871 6.788 -7.213 1.00 33.12 H new ATOM 0 HD22 ASN A 35 -1.357 7.309 -5.597 1.00 33.12 H new ATOM 518 N ALA A 36 -1.294 5.991 -3.053 1.00 5.31 N ATOM 519 CA ALA A 36 0.097 6.324 -2.686 1.00 43.14 C ATOM 520 C ALA A 36 0.732 5.268 -1.748 1.00 2.13 C ATOM 521 O ALA A 36 1.929 4.966 -1.867 1.00 32.43 O ATOM 522 CB ALA A 36 0.129 7.712 -2.029 1.00 73.50 C ATOM 0 H ALA A 36 -1.975 6.664 -2.702 1.00 5.31 H new ATOM 0 HA ALA A 36 0.692 6.328 -3.599 1.00 43.14 H new ATOM 0 HB1 ALA A 36 1.154 7.962 -1.756 1.00 73.50 H new ATOM 0 HB2 ALA A 36 -0.252 8.455 -2.730 1.00 73.50 H new ATOM 0 HB3 ALA A 36 -0.493 7.705 -1.134 1.00 73.50 H new ATOM 528 N CYS A 37 -0.080 4.723 -0.811 1.00 25.11 N ATOM 529 CA CYS A 37 0.383 3.704 0.159 1.00 51.15 C ATOM 530 C CYS A 37 0.787 2.393 -0.549 1.00 32.32 C ATOM 531 O CYS A 37 1.735 1.723 -0.129 1.00 14.50 O ATOM 532 CB CYS A 37 -0.692 3.432 1.235 1.00 65.12 C ATOM 533 SG CYS A 37 -1.179 4.919 2.182 1.00 11.14 S ATOM 0 H CYS A 37 -1.063 4.974 -0.707 1.00 25.11 H new ATOM 0 HA CYS A 37 1.268 4.104 0.654 1.00 51.15 H new ATOM 0 HB2 CYS A 37 -1.576 3.013 0.755 1.00 65.12 H new ATOM 0 HB3 CYS A 37 -0.318 2.678 1.927 1.00 65.12 H new ATOM 0 HG CYS A 37 -2.220 5.465 1.627 1.00 11.14 H new ATOM 538 N GLY A 38 0.044 2.065 -1.622 1.00 12.02 N ATOM 539 CA GLY A 38 0.307 0.887 -2.447 1.00 72.40 C ATOM 540 C GLY A 38 1.572 1.039 -3.296 1.00 11.04 C ATOM 541 O GLY A 38 2.333 0.075 -3.475 1.00 42.04 O ATOM 0 H GLY A 38 -0.756 2.615 -1.936 1.00 12.02 H new ATOM 0 HA2 GLY A 38 0.407 0.012 -1.805 1.00 72.40 H new ATOM 0 HA3 GLY A 38 -0.546 0.707 -3.101 1.00 72.40 H new ATOM 545 N LEU A 39 1.788 2.271 -3.818 1.00 41.22 N ATOM 546 CA LEU A 39 2.981 2.626 -4.623 1.00 63.50 C ATOM 547 C LEU A 39 4.263 2.537 -3.777 1.00 23.25 C ATOM 548 O LEU A 39 5.336 2.194 -4.288 1.00 5.12 O ATOM 549 CB LEU A 39 2.854 4.063 -5.196 1.00 35.25 C ATOM 550 CG LEU A 39 1.643 4.339 -6.138 1.00 10.10 C ATOM 551 CD1 LEU A 39 1.650 5.802 -6.618 1.00 44.32 C ATOM 552 CD2 LEU A 39 1.616 3.355 -7.327 1.00 53.52 C ATOM 0 H LEU A 39 1.138 3.047 -3.692 1.00 41.22 H new ATOM 0 HA LEU A 39 3.042 1.912 -5.445 1.00 63.50 H new ATOM 0 HB2 LEU A 39 2.799 4.759 -4.359 1.00 35.25 H new ATOM 0 HB3 LEU A 39 3.769 4.293 -5.742 1.00 35.25 H new ATOM 0 HG LEU A 39 0.729 4.177 -5.566 1.00 10.10 H new ATOM 0 HD11 LEU A 39 0.797 5.974 -7.274 1.00 44.32 H new ATOM 0 HD12 LEU A 39 1.586 6.468 -5.757 1.00 44.32 H new ATOM 0 HD13 LEU A 39 2.573 6.002 -7.163 1.00 44.32 H new ATOM 0 HD21 LEU A 39 0.759 3.576 -7.963 1.00 53.52 H new ATOM 0 HD22 LEU A 39 2.534 3.459 -7.906 1.00 53.52 H new ATOM 0 HD23 LEU A 39 1.536 2.334 -6.953 1.00 53.52 H new ATOM 564 N TYR A 40 4.129 2.861 -2.478 1.00 52.31 N ATOM 565 CA TYR A 40 5.258 2.901 -1.540 1.00 13.01 C ATOM 566 C TYR A 40 5.792 1.472 -1.278 1.00 15.21 C ATOM 567 O TYR A 40 6.983 1.299 -1.012 1.00 23.11 O ATOM 568 CB TYR A 40 4.823 3.605 -0.227 1.00 31.21 C ATOM 569 CG TYR A 40 5.981 4.075 0.677 1.00 74.43 C ATOM 570 CD1 TYR A 40 6.542 3.231 1.632 1.00 14.12 C ATOM 571 CD2 TYR A 40 6.493 5.375 0.586 1.00 71.11 C ATOM 572 CE1 TYR A 40 7.556 3.650 2.460 1.00 44.23 C ATOM 573 CE2 TYR A 40 7.516 5.800 1.412 1.00 40.33 C ATOM 574 CZ TYR A 40 8.040 4.934 2.352 1.00 73.44 C ATOM 575 OH TYR A 40 9.051 5.354 3.192 1.00 40.41 O ATOM 0 H TYR A 40 3.234 3.102 -2.052 1.00 52.31 H new ATOM 0 HA TYR A 40 6.074 3.477 -1.976 1.00 13.01 H new ATOM 0 HB2 TYR A 40 4.208 4.468 -0.482 1.00 31.21 H new ATOM 0 HB3 TYR A 40 4.193 2.922 0.342 1.00 31.21 H new ATOM 0 HD1 TYR A 40 6.171 2.221 1.724 1.00 14.12 H new ATOM 0 HD2 TYR A 40 6.081 6.058 -0.143 1.00 71.11 H new ATOM 0 HE1 TYR A 40 7.972 2.974 3.193 1.00 44.23 H new ATOM 0 HE2 TYR A 40 7.904 6.804 1.323 1.00 40.33 H new ATOM 0 HH TYR A 40 9.281 6.285 2.988 1.00 40.41 H new ATOM 585 N MET A 41 4.901 0.451 -1.366 1.00 55.54 N ATOM 586 CA MET A 41 5.306 -0.971 -1.229 1.00 11.53 C ATOM 587 C MET A 41 5.984 -1.475 -2.511 1.00 71.42 C ATOM 588 O MET A 41 6.887 -2.318 -2.456 1.00 64.03 O ATOM 589 CB MET A 41 4.101 -1.886 -0.899 1.00 25.41 C ATOM 590 CG MET A 41 3.270 -1.448 0.301 1.00 22.54 C ATOM 591 SD MET A 41 2.239 -2.772 0.953 1.00 52.41 S ATOM 592 CE MET A 41 3.409 -3.804 1.831 1.00 3.34 C ATOM 0 H MET A 41 3.903 0.585 -1.530 1.00 55.54 H new ATOM 0 HA MET A 41 6.013 -1.016 -0.400 1.00 11.53 H new ATOM 0 HB2 MET A 41 3.452 -1.936 -1.773 1.00 25.41 H new ATOM 0 HB3 MET A 41 4.470 -2.896 -0.718 1.00 25.41 H new ATOM 0 HG2 MET A 41 3.935 -1.090 1.087 1.00 22.54 H new ATOM 0 HG3 MET A 41 2.637 -0.609 0.013 1.00 22.54 H new ATOM 0 HE1 MET A 41 2.872 -4.464 2.512 1.00 3.34 H new ATOM 0 HE2 MET A 41 3.974 -4.402 1.116 1.00 3.34 H new ATOM 0 HE3 MET A 41 4.094 -3.175 2.399 1.00 3.34 H new ATOM 602 N LYS A 42 5.520 -0.955 -3.661 1.00 40.53 N ATOM 603 CA LYS A 42 6.085 -1.267 -4.990 1.00 72.44 C ATOM 604 C LYS A 42 7.576 -0.840 -5.040 1.00 22.41 C ATOM 605 O LYS A 42 8.416 -1.522 -5.640 1.00 21.41 O ATOM 606 CB LYS A 42 5.207 -0.557 -6.079 1.00 32.43 C ATOM 607 CG LYS A 42 5.493 -0.912 -7.568 1.00 10.23 C ATOM 608 CD LYS A 42 6.653 -0.092 -8.206 1.00 61.25 C ATOM 609 CE LYS A 42 6.879 -0.442 -9.686 1.00 42.02 C ATOM 610 NZ LYS A 42 7.986 0.341 -10.291 1.00 4.41 N ATOM 0 H LYS A 42 4.737 -0.302 -3.697 1.00 40.53 H new ATOM 0 HA LYS A 42 6.064 -2.339 -5.188 1.00 72.44 H new ATOM 0 HB2 LYS A 42 4.162 -0.786 -5.872 1.00 32.43 H new ATOM 0 HB3 LYS A 42 5.327 0.520 -5.960 1.00 32.43 H new ATOM 0 HG2 LYS A 42 5.731 -1.973 -7.638 1.00 10.23 H new ATOM 0 HG3 LYS A 42 4.585 -0.750 -8.150 1.00 10.23 H new ATOM 0 HD2 LYS A 42 6.433 0.972 -8.117 1.00 61.25 H new ATOM 0 HD3 LYS A 42 7.572 -0.275 -7.649 1.00 61.25 H new ATOM 0 HE2 LYS A 42 7.099 -1.506 -9.775 1.00 42.02 H new ATOM 0 HE3 LYS A 42 5.961 -0.259 -10.244 1.00 42.02 H new ATOM 0 HZ1 LYS A 42 8.099 0.069 -11.288 1.00 4.41 H new ATOM 0 HZ2 LYS A 42 7.766 1.356 -10.231 1.00 4.41 H new ATOM 0 HZ3 LYS A 42 8.869 0.147 -9.777 1.00 4.41 H new ATOM 624 N LEU A 43 7.879 0.282 -4.366 1.00 1.41 N ATOM 625 CA LEU A 43 9.233 0.845 -4.279 1.00 42.35 C ATOM 626 C LEU A 43 10.060 0.206 -3.133 1.00 21.41 C ATOM 627 O LEU A 43 11.147 -0.328 -3.365 1.00 35.40 O ATOM 628 CB LEU A 43 9.128 2.374 -4.058 1.00 32.01 C ATOM 629 CG LEU A 43 8.496 3.207 -5.216 1.00 11.12 C ATOM 630 CD1 LEU A 43 8.293 4.674 -4.790 1.00 31.13 C ATOM 631 CD2 LEU A 43 9.347 3.110 -6.500 1.00 0.05 C ATOM 0 H LEU A 43 7.181 0.828 -3.861 1.00 1.41 H new ATOM 0 HA LEU A 43 9.751 0.627 -5.213 1.00 42.35 H new ATOM 0 HB2 LEU A 43 8.543 2.548 -3.155 1.00 32.01 H new ATOM 0 HB3 LEU A 43 10.130 2.760 -3.868 1.00 32.01 H new ATOM 0 HG LEU A 43 7.516 2.785 -5.438 1.00 11.12 H new ATOM 0 HD11 LEU A 43 7.851 5.234 -5.614 1.00 31.13 H new ATOM 0 HD12 LEU A 43 7.629 4.714 -3.927 1.00 31.13 H new ATOM 0 HD13 LEU A 43 9.255 5.113 -4.527 1.00 31.13 H new ATOM 0 HD21 LEU A 43 8.882 3.700 -7.290 1.00 0.05 H new ATOM 0 HD22 LEU A 43 10.348 3.492 -6.303 1.00 0.05 H new ATOM 0 HD23 LEU A 43 9.412 2.069 -6.816 1.00 0.05 H new ATOM 643 N HIS A 44 9.521 0.258 -1.898 1.00 72.51 N ATOM 644 CA HIS A 44 10.312 0.055 -0.649 1.00 54.21 C ATOM 645 C HIS A 44 9.961 -1.249 0.082 1.00 32.20 C ATOM 646 O HIS A 44 10.556 -1.550 1.125 1.00 31.12 O ATOM 647 CB HIS A 44 10.114 1.272 0.298 1.00 14.24 C ATOM 648 CG HIS A 44 10.472 2.590 -0.343 1.00 45.32 C ATOM 649 ND1 HIS A 44 11.762 2.926 -0.692 1.00 43.41 N ATOM 650 CD2 HIS A 44 9.694 3.612 -0.777 1.00 23.03 C ATOM 651 CE1 HIS A 44 11.759 4.089 -1.308 1.00 14.50 C ATOM 652 NE2 HIS A 44 10.522 4.524 -1.372 1.00 5.34 N ATOM 0 H HIS A 44 8.532 0.440 -1.730 1.00 72.51 H new ATOM 0 HA HIS A 44 11.359 -0.027 -0.942 1.00 54.21 H new ATOM 0 HB2 HIS A 44 9.074 1.305 0.624 1.00 14.24 H new ATOM 0 HB3 HIS A 44 10.724 1.132 1.191 1.00 14.24 H new ATOM 0 HD2 HIS A 44 8.622 3.691 -0.673 1.00 23.03 H new ATOM 0 HE1 HIS A 44 12.628 4.600 -1.696 1.00 14.50 H new ATOM 0 HE2 HIS A 44 10.225 5.402 -1.798 1.00 5.34 H new ATOM 661 N GLY A 45 9.001 -2.014 -0.451 1.00 65.21 N ATOM 662 CA GLY A 45 8.568 -3.272 0.166 1.00 44.22 C ATOM 663 C GLY A 45 7.489 -3.065 1.221 1.00 54.34 C ATOM 664 O GLY A 45 6.430 -3.685 1.155 1.00 23.41 O ATOM 0 H GLY A 45 8.507 -1.782 -1.313 1.00 65.21 H new ATOM 0 HA2 GLY A 45 8.191 -3.941 -0.608 1.00 44.22 H new ATOM 0 HA3 GLY A 45 9.427 -3.764 0.622 1.00 44.22 H new ATOM 668 N VAL A 46 7.782 -2.195 2.205 1.00 22.04 N ATOM 669 CA VAL A 46 6.833 -1.796 3.268 1.00 1.23 C ATOM 670 C VAL A 46 5.925 -0.638 2.776 1.00 72.51 C ATOM 671 O VAL A 46 6.284 0.044 1.805 1.00 12.53 O ATOM 672 CB VAL A 46 7.615 -1.353 4.569 1.00 64.22 C ATOM 673 CG1 VAL A 46 8.506 -2.499 5.093 1.00 64.43 C ATOM 674 CG2 VAL A 46 8.446 -0.069 4.320 1.00 35.42 C ATOM 0 H VAL A 46 8.693 -1.743 2.288 1.00 22.04 H new ATOM 0 HA VAL A 46 6.208 -2.655 3.510 1.00 1.23 H new ATOM 0 HB VAL A 46 6.877 -1.122 5.337 1.00 64.22 H new ATOM 0 HG11 VAL A 46 9.033 -2.170 5.988 1.00 64.43 H new ATOM 0 HG12 VAL A 46 7.885 -3.362 5.335 1.00 64.43 H new ATOM 0 HG13 VAL A 46 9.230 -2.776 4.327 1.00 64.43 H new ATOM 0 HG21 VAL A 46 8.971 0.208 5.234 1.00 35.42 H new ATOM 0 HG22 VAL A 46 9.171 -0.253 3.527 1.00 35.42 H new ATOM 0 HG23 VAL A 46 7.782 0.743 4.023 1.00 35.42 H new ATOM 684 N PRO A 47 4.729 -0.392 3.418 1.00 30.40 N ATOM 685 CA PRO A 47 3.881 0.769 3.094 1.00 42.13 C ATOM 686 C PRO A 47 4.306 2.024 3.889 1.00 52.32 C ATOM 687 O PRO A 47 5.256 1.964 4.687 1.00 73.53 O ATOM 688 CB PRO A 47 2.451 0.276 3.446 1.00 34.45 C ATOM 689 CG PRO A 47 2.617 -0.925 4.362 1.00 71.13 C ATOM 690 CD PRO A 47 4.113 -1.196 4.504 1.00 14.14 C ATOM 0 HA PRO A 47 3.957 1.086 2.054 1.00 42.13 H new ATOM 0 HB2 PRO A 47 1.881 1.063 3.939 1.00 34.45 H new ATOM 0 HB3 PRO A 47 1.903 0.002 2.544 1.00 34.45 H new ATOM 0 HG2 PRO A 47 2.170 -0.728 5.336 1.00 71.13 H new ATOM 0 HG3 PRO A 47 2.108 -1.795 3.948 1.00 71.13 H new ATOM 0 HD2 PRO A 47 4.482 -0.893 5.484 1.00 14.14 H new ATOM 0 HD3 PRO A 47 4.339 -2.257 4.393 1.00 14.14 H new ATOM 698 N ARG A 48 3.620 3.158 3.623 1.00 42.51 N ATOM 699 CA ARG A 48 3.969 4.481 4.194 1.00 2.24 C ATOM 700 C ARG A 48 3.928 4.480 5.755 1.00 61.33 C ATOM 701 O ARG A 48 2.847 4.455 6.346 1.00 23.31 O ATOM 702 CB ARG A 48 3.026 5.579 3.625 1.00 32.01 C ATOM 703 CG ARG A 48 3.392 6.099 2.228 1.00 13.23 C ATOM 704 CD ARG A 48 2.454 7.228 1.759 1.00 40.51 C ATOM 705 NE ARG A 48 2.410 8.320 2.761 1.00 42.40 N ATOM 706 CZ ARG A 48 1.568 9.364 2.762 1.00 52.34 C ATOM 707 NH1 ARG A 48 0.652 9.523 1.810 1.00 74.31 N ATOM 708 NH2 ARG A 48 1.654 10.247 3.739 1.00 42.22 N ATOM 0 H ARG A 48 2.808 3.183 3.006 1.00 42.51 H new ATOM 0 HA ARG A 48 4.995 4.702 3.900 1.00 2.24 H new ATOM 0 HB2 ARG A 48 2.011 5.182 3.592 1.00 32.01 H new ATOM 0 HB3 ARG A 48 3.017 6.421 4.317 1.00 32.01 H new ATOM 0 HG2 ARG A 48 4.419 6.463 2.236 1.00 13.23 H new ATOM 0 HG3 ARG A 48 3.351 5.276 1.514 1.00 13.23 H new ATOM 0 HD2 ARG A 48 2.798 7.619 0.801 1.00 40.51 H new ATOM 0 HD3 ARG A 48 1.451 6.832 1.600 1.00 40.51 H new ATOM 0 HE ARG A 48 3.086 8.273 3.524 1.00 42.40 H new ATOM 0 HH11 ARG A 48 0.578 8.841 1.055 1.00 74.31 H new ATOM 0 HH12 ARG A 48 0.024 10.327 1.835 1.00 74.31 H new ATOM 0 HH21 ARG A 48 2.351 10.128 4.474 1.00 42.22 H new ATOM 0 HH22 ARG A 48 1.023 11.048 3.759 1.00 42.22 H new ATOM 722 N PRO A 49 5.102 4.565 6.443 1.00 21.01 N ATOM 723 CA PRO A 49 5.169 4.431 7.916 1.00 23.42 C ATOM 724 C PRO A 49 4.649 5.697 8.632 1.00 72.44 C ATOM 725 O PRO A 49 4.695 6.798 8.074 1.00 52.34 O ATOM 726 CB PRO A 49 6.676 4.190 8.174 1.00 72.12 C ATOM 727 CG PRO A 49 7.384 4.899 7.045 1.00 23.22 C ATOM 728 CD PRO A 49 6.438 4.853 5.849 1.00 44.21 C ATOM 0 HA PRO A 49 4.540 3.629 8.303 1.00 23.42 H new ATOM 0 HB2 PRO A 49 6.979 4.589 9.142 1.00 72.12 H new ATOM 0 HB3 PRO A 49 6.910 3.125 8.180 1.00 72.12 H new ATOM 0 HG2 PRO A 49 7.616 5.929 7.318 1.00 23.22 H new ATOM 0 HG3 PRO A 49 8.330 4.410 6.811 1.00 23.22 H new ATOM 0 HD2 PRO A 49 6.436 5.799 5.307 1.00 44.21 H new ATOM 0 HD3 PRO A 49 6.732 4.080 5.139 1.00 44.21 H new ATOM 736 N LEU A 50 4.128 5.526 9.859 1.00 52.41 N ATOM 737 CA LEU A 50 3.590 6.637 10.679 1.00 20.42 C ATOM 738 C LEU A 50 4.444 6.831 11.945 1.00 44.14 C ATOM 739 O LEU A 50 5.414 6.089 12.169 1.00 55.33 O ATOM 740 CB LEU A 50 2.098 6.363 11.048 1.00 15.04 C ATOM 741 CG LEU A 50 1.099 6.235 9.847 1.00 54.35 C ATOM 742 CD1 LEU A 50 -0.336 5.965 10.339 1.00 60.22 C ATOM 743 CD2 LEU A 50 1.144 7.482 8.930 1.00 71.20 C ATOM 0 H LEU A 50 4.066 4.616 10.315 1.00 52.41 H new ATOM 0 HA LEU A 50 3.634 7.557 10.097 1.00 20.42 H new ATOM 0 HB2 LEU A 50 2.053 5.443 11.630 1.00 15.04 H new ATOM 0 HB3 LEU A 50 1.752 7.168 11.697 1.00 15.04 H new ATOM 0 HG LEU A 50 1.418 5.378 9.253 1.00 54.35 H new ATOM 0 HD11 LEU A 50 -1.005 5.881 9.482 1.00 60.22 H new ATOM 0 HD12 LEU A 50 -0.357 5.035 10.908 1.00 60.22 H new ATOM 0 HD13 LEU A 50 -0.663 6.787 10.976 1.00 60.22 H new ATOM 0 HD21 LEU A 50 0.438 7.356 8.109 1.00 71.20 H new ATOM 0 HD22 LEU A 50 0.876 8.367 9.506 1.00 71.20 H new ATOM 0 HD23 LEU A 50 2.150 7.602 8.528 1.00 71.20 H new