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 161:sc= 0.577! USER MOD Set 1.2: A 15 ASN : amide:sc= -0.358 K(o=-4.3,f=-5.7) USER MOD Set 1.3: A 16 CYS SG : rot -26:sc= -1.58! USER MOD Set 1.4: A 34 CYS SG : rot -136:sc= 0.756! USER MOD Set 1.5: A 37 CYS SG : rot 81:sc= -3.68! USER MOD Single : A 12 SER OG : rot 180:sc= -0.97 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000388 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.04! C(o=-2!,f=-9.1!) USER MOD Single : A 35 ASN : amide:sc= -0.438 K(o=-0.44,f=-5.2!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 142:sc= -0.0863 (180deg=-3.84!) 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 -14.855 1.988 2.565 1.00 45.23 N ATOM 152 CA LEU A 11 -13.487 1.516 2.848 1.00 34.43 C ATOM 153 C LEU A 11 -12.689 2.604 3.592 1.00 3.30 C ATOM 154 O LEU A 11 -13.074 3.785 3.612 1.00 34.45 O ATOM 155 CB LEU A 11 -12.750 1.151 1.522 1.00 42.11 C ATOM 156 CG LEU A 11 -13.330 -0.043 0.700 1.00 52.32 C ATOM 157 CD1 LEU A 11 -12.528 -0.270 -0.605 1.00 10.22 C ATOM 158 CD2 LEU A 11 -13.393 -1.331 1.550 1.00 72.12 C ATOM 0 HA LEU A 11 -13.557 0.627 3.475 1.00 34.43 H new ATOM 0 HB2 LEU A 11 -12.745 2.033 0.882 1.00 42.11 H new ATOM 0 HB3 LEU A 11 -11.711 0.925 1.762 1.00 42.11 H new ATOM 0 HG LEU A 11 -14.351 0.217 0.419 1.00 52.32 H new ATOM 0 HD11 LEU A 11 -12.957 -1.108 -1.154 1.00 10.22 H new ATOM 0 HD12 LEU A 11 -12.573 0.628 -1.221 1.00 10.22 H new ATOM 0 HD13 LEU A 11 -11.489 -0.490 -0.360 1.00 10.22 H new ATOM 0 HD21 LEU A 11 -13.801 -2.144 0.949 1.00 72.12 H new ATOM 0 HD22 LEU A 11 -12.390 -1.595 1.885 1.00 72.12 H new ATOM 0 HD23 LEU A 11 -14.032 -1.164 2.417 1.00 72.12 H new ATOM 170 N SER A 12 -11.577 2.185 4.205 1.00 22.11 N ATOM 171 CA SER A 12 -10.576 3.070 4.812 1.00 63.22 C ATOM 172 C SER A 12 -9.199 2.425 4.591 1.00 30.12 C ATOM 173 O SER A 12 -9.072 1.196 4.701 1.00 34.23 O ATOM 174 CB SER A 12 -10.852 3.285 6.329 1.00 4.30 C ATOM 175 OG SER A 12 -12.151 3.823 6.565 1.00 51.41 O ATOM 0 H SER A 12 -11.342 1.197 4.295 1.00 22.11 H new ATOM 0 HA SER A 12 -10.617 4.055 4.348 1.00 63.22 H new ATOM 0 HB2 SER A 12 -10.752 2.335 6.854 1.00 4.30 H new ATOM 0 HB3 SER A 12 -10.101 3.958 6.742 1.00 4.30 H new ATOM 0 HG SER A 12 -12.286 3.942 7.528 1.00 51.41 H new ATOM 181 N CYS A 13 -8.202 3.254 4.213 1.00 21.42 N ATOM 182 CA CYS A 13 -6.809 2.815 3.993 1.00 71.12 C ATOM 183 C CYS A 13 -6.287 2.040 5.211 1.00 40.04 C ATOM 184 O CYS A 13 -6.298 2.564 6.330 1.00 5.11 O ATOM 185 CB CYS A 13 -5.898 4.033 3.718 1.00 30.23 C ATOM 186 SG CYS A 13 -4.130 3.651 3.446 1.00 23.44 S ATOM 0 H CYS A 13 -8.343 4.251 4.051 1.00 21.42 H new ATOM 0 HA CYS A 13 -6.793 2.156 3.125 1.00 71.12 H new ATOM 0 HB2 CYS A 13 -6.277 4.557 2.841 1.00 30.23 H new ATOM 0 HB3 CYS A 13 -5.977 4.721 4.560 1.00 30.23 H new ATOM 0 HG CYS A 13 -3.557 4.653 2.848 1.00 23.44 H new ATOM 191 N ALA A 14 -5.856 0.794 4.982 1.00 13.11 N ATOM 192 CA ALA A 14 -5.311 -0.102 6.031 1.00 34.22 C ATOM 193 C ALA A 14 -3.814 0.194 6.305 1.00 23.11 C ATOM 194 O ALA A 14 -2.974 -0.717 6.361 1.00 24.41 O ATOM 195 CB ALA A 14 -5.533 -1.574 5.621 1.00 22.14 C ATOM 0 H ALA A 14 -5.872 0.367 4.056 1.00 13.11 H new ATOM 0 HA ALA A 14 -5.843 0.084 6.964 1.00 34.22 H new ATOM 0 HB1 ALA A 14 -5.132 -2.231 6.393 1.00 22.14 H new ATOM 0 HB2 ALA A 14 -6.600 -1.762 5.503 1.00 22.14 H new ATOM 0 HB3 ALA A 14 -5.024 -1.770 4.677 1.00 22.14 H new ATOM 201 N ASN A 15 -3.522 1.485 6.521 1.00 51.31 N ATOM 202 CA ASN A 15 -2.187 2.005 6.819 1.00 53.40 C ATOM 203 C ASN A 15 -2.371 3.420 7.409 1.00 43.14 C ATOM 204 O ASN A 15 -2.155 3.634 8.600 1.00 24.21 O ATOM 205 CB ASN A 15 -1.263 2.023 5.552 1.00 11.51 C ATOM 206 CG ASN A 15 0.179 2.426 5.883 1.00 53.23 C ATOM 207 OD1 ASN A 15 1.017 1.584 6.197 1.00 20.03 O ATOM 208 ND2 ASN A 15 0.487 3.718 5.830 1.00 24.04 N ATOM 0 H ASN A 15 -4.233 2.216 6.491 1.00 51.31 H new ATOM 0 HA ASN A 15 -1.684 1.354 7.534 1.00 53.40 H new ATOM 0 HB2 ASN A 15 -1.264 1.035 5.091 1.00 11.51 H new ATOM 0 HB3 ASN A 15 -1.672 2.718 4.818 1.00 11.51 H new ATOM 0 HD21 ASN A 15 1.434 4.026 6.052 1.00 24.04 H new ATOM 0 HD22 ASN A 15 -0.223 4.401 5.567 1.00 24.04 H new ATOM 215 N CYS A 16 -2.869 4.361 6.567 1.00 75.32 N ATOM 216 CA CYS A 16 -2.983 5.806 6.921 1.00 21.44 C ATOM 217 C CYS A 16 -4.427 6.235 7.255 1.00 63.35 C ATOM 218 O CYS A 16 -4.675 7.415 7.549 1.00 2.44 O ATOM 219 CB CYS A 16 -2.424 6.664 5.759 1.00 63.45 C ATOM 220 SG CYS A 16 -3.254 6.403 4.160 1.00 52.31 S ATOM 0 H CYS A 16 -3.202 4.145 5.628 1.00 75.32 H new ATOM 0 HA CYS A 16 -2.398 5.966 7.826 1.00 21.44 H new ATOM 0 HB2 CYS A 16 -2.507 7.717 6.029 1.00 63.45 H new ATOM 0 HB3 CYS A 16 -1.362 6.447 5.642 1.00 63.45 H new ATOM 0 HG CYS A 16 -3.764 5.208 4.126 1.00 52.31 H new ATOM 225 N GLN A 17 -5.375 5.284 7.134 1.00 11.25 N ATOM 226 CA GLN A 17 -6.780 5.425 7.606 1.00 21.42 C ATOM 227 C GLN A 17 -7.574 6.535 6.883 1.00 62.33 C ATOM 228 O GLN A 17 -8.631 6.958 7.376 1.00 12.12 O ATOM 229 CB GLN A 17 -6.822 5.596 9.157 1.00 42.04 C ATOM 230 CG GLN A 17 -6.395 4.336 9.942 1.00 22.31 C ATOM 231 CD GLN A 17 -6.311 4.562 11.454 1.00 74.23 C ATOM 232 OE1 GLN A 17 -5.247 4.861 11.995 1.00 33.24 O ATOM 233 NE2 GLN A 17 -7.438 4.452 12.140 1.00 2.25 N ATOM 0 H GLN A 17 -5.190 4.380 6.700 1.00 11.25 H new ATOM 0 HA GLN A 17 -7.289 4.498 7.343 1.00 21.42 H new ATOM 0 HB2 GLN A 17 -6.171 6.424 9.438 1.00 42.04 H new ATOM 0 HB3 GLN A 17 -7.834 5.871 9.454 1.00 42.04 H new ATOM 0 HG2 GLN A 17 -7.105 3.534 9.741 1.00 22.31 H new ATOM 0 HG3 GLN A 17 -5.424 4.001 9.577 1.00 22.31 H new ATOM 0 HE21 GLN A 17 -8.304 4.203 11.662 1.00 2.25 H new ATOM 0 HE22 GLN A 17 -7.440 4.617 13.147 1.00 2.25 H new ATOM 242 N THR A 18 -7.088 6.982 5.704 1.00 10.21 N ATOM 243 CA THR A 18 -7.839 7.939 4.872 1.00 5.54 C ATOM 244 C THR A 18 -9.071 7.234 4.267 1.00 52.21 C ATOM 245 O THR A 18 -8.959 6.151 3.684 1.00 33.52 O ATOM 246 CB THR A 18 -6.966 8.614 3.757 1.00 51.12 C ATOM 247 OG1 THR A 18 -7.776 9.505 2.972 1.00 75.44 O ATOM 248 CG2 THR A 18 -6.273 7.605 2.825 1.00 1.33 C ATOM 0 H THR A 18 -6.190 6.698 5.313 1.00 10.21 H new ATOM 0 HA THR A 18 -8.161 8.753 5.521 1.00 5.54 H new ATOM 0 HB THR A 18 -6.179 9.162 4.275 1.00 51.12 H new ATOM 0 HG1 THR A 18 -7.224 9.924 2.279 1.00 75.44 H new ATOM 0 HG21 THR A 18 -5.687 8.142 2.079 1.00 1.33 H new ATOM 0 HG22 THR A 18 -5.615 6.962 3.410 1.00 1.33 H new ATOM 0 HG23 THR A 18 -7.026 6.995 2.325 1.00 1.33 H new ATOM 256 N THR A 19 -10.242 7.845 4.469 1.00 24.20 N ATOM 257 CA THR A 19 -11.542 7.276 4.075 1.00 1.41 C ATOM 258 C THR A 19 -11.941 7.704 2.648 1.00 13.32 C ATOM 259 O THR A 19 -13.010 7.313 2.160 1.00 52.11 O ATOM 260 CB THR A 19 -12.642 7.725 5.096 1.00 13.42 C ATOM 261 OG1 THR A 19 -12.665 9.163 5.190 1.00 33.51 O ATOM 262 CG2 THR A 19 -12.396 7.134 6.501 1.00 12.45 C ATOM 0 H THR A 19 -10.319 8.759 4.915 1.00 24.20 H new ATOM 0 HA THR A 19 -11.453 6.190 4.082 1.00 1.41 H new ATOM 0 HB THR A 19 -13.599 7.353 4.730 1.00 13.42 H new ATOM 0 HG1 THR A 19 -13.356 9.438 5.828 1.00 33.51 H new ATOM 0 HG21 THR A 19 -13.181 7.469 7.179 1.00 12.45 H new ATOM 0 HG22 THR A 19 -12.406 6.046 6.445 1.00 12.45 H new ATOM 0 HG23 THR A 19 -11.428 7.469 6.872 1.00 12.45 H new ATOM 270 N THR A 20 -11.078 8.502 1.982 1.00 52.13 N ATOM 271 CA THR A 20 -11.365 9.064 0.660 1.00 74.15 C ATOM 272 C THR A 20 -10.089 9.098 -0.211 1.00 54.53 C ATOM 273 O THR A 20 -9.193 9.927 -0.019 1.00 14.43 O ATOM 274 CB THR A 20 -12.030 10.493 0.783 1.00 1.14 C ATOM 275 OG1 THR A 20 -12.214 11.082 -0.523 1.00 31.20 O ATOM 276 CG2 THR A 20 -11.234 11.454 1.704 1.00 11.41 C ATOM 0 H THR A 20 -10.166 8.770 2.352 1.00 52.13 H new ATOM 0 HA THR A 20 -12.085 8.415 0.161 1.00 74.15 H new ATOM 0 HB THR A 20 -13.003 10.344 1.251 1.00 1.14 H new ATOM 0 HG1 THR A 20 -12.628 11.965 -0.428 1.00 31.20 H new ATOM 0 HG21 THR A 20 -11.740 12.418 1.748 1.00 11.41 H new ATOM 0 HG22 THR A 20 -11.173 11.030 2.706 1.00 11.41 H new ATOM 0 HG23 THR A 20 -10.229 11.590 1.306 1.00 11.41 H new ATOM 284 N THR A 21 -10.001 8.146 -1.147 1.00 40.33 N ATOM 285 CA THR A 21 -9.018 8.140 -2.236 1.00 51.20 C ATOM 286 C THR A 21 -9.719 7.613 -3.496 1.00 24.54 C ATOM 287 O THR A 21 -10.617 6.763 -3.399 1.00 20.43 O ATOM 288 CB THR A 21 -7.755 7.268 -1.902 1.00 11.21 C ATOM 289 OG1 THR A 21 -6.806 7.330 -2.977 1.00 75.33 O ATOM 290 CG2 THR A 21 -8.102 5.798 -1.646 1.00 22.55 C ATOM 0 H THR A 21 -10.626 7.340 -1.169 1.00 40.33 H new ATOM 0 HA THR A 21 -8.652 9.155 -2.388 1.00 51.20 H new ATOM 0 HB THR A 21 -7.330 7.683 -0.988 1.00 11.21 H new ATOM 0 HG1 THR A 21 -5.900 7.225 -2.620 1.00 75.33 H new ATOM 0 HG21 THR A 21 -7.191 5.243 -1.420 1.00 22.55 H new ATOM 0 HG22 THR A 21 -8.788 5.728 -0.802 1.00 22.55 H new ATOM 0 HG23 THR A 21 -8.574 5.376 -2.533 1.00 22.55 H new ATOM 298 N THR A 22 -9.312 8.118 -4.667 1.00 53.42 N ATOM 299 CA THR A 22 -9.938 7.773 -5.956 1.00 12.21 C ATOM 300 C THR A 22 -9.440 6.412 -6.493 1.00 22.15 C ATOM 301 O THR A 22 -9.940 5.927 -7.516 1.00 54.41 O ATOM 302 CB THR A 22 -9.671 8.909 -7.000 1.00 51.32 C ATOM 303 OG1 THR A 22 -8.253 9.140 -7.125 1.00 54.33 O ATOM 304 CG2 THR A 22 -10.378 10.226 -6.606 1.00 23.31 C ATOM 0 H THR A 22 -8.539 8.778 -4.751 1.00 53.42 H new ATOM 0 HA THR A 22 -11.012 7.681 -5.793 1.00 12.21 H new ATOM 0 HB THR A 22 -10.078 8.581 -7.956 1.00 51.32 H new ATOM 0 HG1 THR A 22 -8.094 9.851 -7.781 1.00 54.33 H new ATOM 0 HG21 THR A 22 -10.169 10.990 -7.355 1.00 23.31 H new ATOM 0 HG22 THR A 22 -11.454 10.059 -6.549 1.00 23.31 H new ATOM 0 HG23 THR A 22 -10.011 10.560 -5.635 1.00 23.31 H new ATOM 312 N LEU A 23 -8.463 5.793 -5.801 1.00 61.31 N ATOM 313 CA LEU A 23 -7.930 4.477 -6.177 1.00 22.40 C ATOM 314 C LEU A 23 -7.609 3.661 -4.913 1.00 31.32 C ATOM 315 O LEU A 23 -6.624 3.935 -4.210 1.00 52.54 O ATOM 316 CB LEU A 23 -6.672 4.628 -7.078 1.00 62.15 C ATOM 317 CG LEU A 23 -6.075 3.296 -7.644 1.00 61.22 C ATOM 318 CD1 LEU A 23 -7.097 2.533 -8.519 1.00 12.10 C ATOM 319 CD2 LEU A 23 -4.755 3.557 -8.412 1.00 45.42 C ATOM 0 H LEU A 23 -8.026 6.192 -4.970 1.00 61.31 H new ATOM 0 HA LEU A 23 -8.686 3.943 -6.752 1.00 22.40 H new ATOM 0 HB2 LEU A 23 -6.925 5.276 -7.917 1.00 62.15 H new ATOM 0 HB3 LEU A 23 -5.897 5.137 -6.505 1.00 62.15 H new ATOM 0 HG LEU A 23 -5.844 2.656 -6.792 1.00 61.22 H new ATOM 0 HD11 LEU A 23 -6.643 1.615 -8.892 1.00 12.10 H new ATOM 0 HD12 LEU A 23 -7.975 2.287 -7.922 1.00 12.10 H new ATOM 0 HD13 LEU A 23 -7.394 3.159 -9.361 1.00 12.10 H new ATOM 0 HD21 LEU A 23 -4.364 2.614 -8.794 1.00 45.42 H new ATOM 0 HD22 LEU A 23 -4.946 4.234 -9.245 1.00 45.42 H new ATOM 0 HD23 LEU A 23 -4.025 4.007 -7.739 1.00 45.42 H new ATOM 331 N TRP A 24 -8.485 2.685 -4.622 1.00 64.11 N ATOM 332 CA TRP A 24 -8.302 1.724 -3.532 1.00 44.35 C ATOM 333 C TRP A 24 -7.465 0.529 -4.025 1.00 22.13 C ATOM 334 O TRP A 24 -7.966 -0.339 -4.754 1.00 13.23 O ATOM 335 CB TRP A 24 -9.676 1.253 -2.980 1.00 25.43 C ATOM 336 CG TRP A 24 -10.460 2.350 -2.299 1.00 74.13 C ATOM 337 CD1 TRP A 24 -11.554 3.029 -2.773 1.00 13.32 C ATOM 338 CD2 TRP A 24 -10.178 2.902 -1.007 1.00 12.00 C ATOM 339 NE1 TRP A 24 -11.970 3.955 -1.846 1.00 44.22 N ATOM 340 CE2 TRP A 24 -11.142 3.896 -0.752 1.00 13.02 C ATOM 341 CE3 TRP A 24 -9.200 2.644 -0.042 1.00 13.23 C ATOM 342 CZ2 TRP A 24 -11.149 4.636 0.431 1.00 34.51 C ATOM 343 CZ3 TRP A 24 -9.212 3.374 1.123 1.00 43.13 C ATOM 344 CH2 TRP A 24 -10.182 4.358 1.353 1.00 32.21 C ATOM 0 H TRP A 24 -9.349 2.543 -5.146 1.00 64.11 H new ATOM 0 HA TRP A 24 -7.767 2.210 -2.717 1.00 44.35 H new ATOM 0 HB2 TRP A 24 -10.269 0.849 -3.800 1.00 25.43 H new ATOM 0 HB3 TRP A 24 -9.515 0.440 -2.273 1.00 25.43 H new ATOM 0 HD1 TRP A 24 -12.020 2.861 -3.733 1.00 13.32 H new ATOM 0 HE1 TRP A 24 -12.765 4.584 -1.953 1.00 44.22 H new ATOM 0 HE3 TRP A 24 -8.449 1.886 -0.208 1.00 13.23 H new ATOM 0 HZ2 TRP A 24 -11.891 5.400 0.610 1.00 34.51 H new ATOM 0 HZ3 TRP A 24 -8.460 3.185 1.875 1.00 43.13 H new ATOM 0 HH2 TRP A 24 -10.164 4.909 2.281 1.00 32.21 H new ATOM 355 N ARG A 25 -6.178 0.533 -3.647 1.00 72.14 N ATOM 356 CA ARG A 25 -5.218 -0.543 -3.956 1.00 23.44 C ATOM 357 C ARG A 25 -5.275 -1.632 -2.863 1.00 23.14 C ATOM 358 O ARG A 25 -6.076 -1.532 -1.933 1.00 42.34 O ATOM 359 CB ARG A 25 -3.784 0.048 -4.073 1.00 12.30 C ATOM 360 CG ARG A 25 -3.669 1.204 -5.087 1.00 30.30 C ATOM 361 CD ARG A 25 -2.232 1.709 -5.251 1.00 32.10 C ATOM 362 NE ARG A 25 -1.331 0.684 -5.810 1.00 4.32 N ATOM 363 CZ ARG A 25 -0.600 0.826 -6.922 1.00 12.12 C ATOM 364 NH1 ARG A 25 -0.641 1.957 -7.628 1.00 21.22 N ATOM 365 NH2 ARG A 25 0.181 -0.168 -7.315 1.00 13.04 N ATOM 0 H ARG A 25 -5.766 1.295 -3.109 1.00 72.14 H new ATOM 0 HA ARG A 25 -5.483 -1.001 -4.909 1.00 23.44 H new ATOM 0 HB2 ARG A 25 -3.466 0.404 -3.093 1.00 12.30 H new ATOM 0 HB3 ARG A 25 -3.096 -0.746 -4.362 1.00 12.30 H new ATOM 0 HG2 ARG A 25 -4.045 0.871 -6.055 1.00 30.30 H new ATOM 0 HG3 ARG A 25 -4.305 2.029 -4.764 1.00 30.30 H new ATOM 0 HD2 ARG A 25 -2.230 2.583 -5.902 1.00 32.10 H new ATOM 0 HD3 ARG A 25 -1.852 2.032 -4.282 1.00 32.10 H new ATOM 0 HE ARG A 25 -1.259 -0.202 -5.310 1.00 4.32 H new ATOM 0 HH11 ARG A 25 -1.235 2.728 -7.322 1.00 21.22 H new ATOM 0 HH12 ARG A 25 -0.078 2.051 -8.474 1.00 21.22 H new ATOM 0 HH21 ARG A 25 0.221 -1.030 -6.772 1.00 13.04 H new ATOM 0 HH22 ARG A 25 0.743 -0.071 -8.161 1.00 13.04 H new ATOM 379 N ARG A 26 -4.438 -2.685 -2.988 1.00 63.31 N ATOM 380 CA ARG A 26 -4.365 -3.801 -2.002 1.00 61.40 C ATOM 381 C ARG A 26 -2.910 -3.939 -1.493 1.00 62.43 C ATOM 382 O ARG A 26 -1.972 -3.966 -2.301 1.00 22.20 O ATOM 383 CB ARG A 26 -4.857 -5.154 -2.629 1.00 50.04 C ATOM 384 CG ARG A 26 -6.178 -5.075 -3.438 1.00 11.31 C ATOM 385 CD ARG A 26 -7.390 -4.589 -2.616 1.00 14.24 C ATOM 386 NE ARG A 26 -7.865 -5.585 -1.634 1.00 14.41 N ATOM 387 CZ ARG A 26 -9.081 -5.568 -1.043 1.00 61.53 C ATOM 388 NH1 ARG A 26 -9.961 -4.606 -1.315 1.00 14.21 N ATOM 389 NH2 ARG A 26 -9.413 -6.530 -0.198 1.00 32.35 N ATOM 0 H ARG A 26 -3.793 -2.791 -3.771 1.00 63.31 H new ATOM 0 HA ARG A 26 -5.025 -3.570 -1.166 1.00 61.40 H new ATOM 0 HB2 ARG A 26 -4.074 -5.537 -3.283 1.00 50.04 H new ATOM 0 HB3 ARG A 26 -4.986 -5.880 -1.827 1.00 50.04 H new ATOM 0 HG2 ARG A 26 -6.034 -4.404 -4.285 1.00 11.31 H new ATOM 0 HG3 ARG A 26 -6.401 -6.061 -3.847 1.00 11.31 H new ATOM 0 HD2 ARG A 26 -7.121 -3.672 -2.092 1.00 14.24 H new ATOM 0 HD3 ARG A 26 -8.205 -4.341 -3.295 1.00 14.24 H new ATOM 0 HE ARG A 26 -7.229 -6.342 -1.383 1.00 14.41 H new ATOM 0 HH11 ARG A 26 -9.722 -3.868 -1.977 1.00 14.21 H new ATOM 0 HH12 ARG A 26 -10.874 -4.607 -0.861 1.00 14.21 H new ATOM 0 HH21 ARG A 26 -8.753 -7.280 0.005 1.00 32.35 H new ATOM 0 HH22 ARG A 26 -10.329 -6.521 0.250 1.00 32.35 H new ATOM 403 N ASN A 27 -2.732 -4.016 -0.155 1.00 13.02 N ATOM 404 CA ASN A 27 -1.404 -4.164 0.487 1.00 20.12 C ATOM 405 C ASN A 27 -0.976 -5.652 0.538 1.00 30.02 C ATOM 406 O ASN A 27 -1.605 -6.511 -0.094 1.00 63.11 O ATOM 407 CB ASN A 27 -1.406 -3.510 1.914 1.00 10.11 C ATOM 408 CG ASN A 27 -2.399 -4.118 2.922 1.00 13.32 C ATOM 409 OD1 ASN A 27 -2.751 -5.293 2.860 1.00 1.25 O ATOM 410 ND2 ASN A 27 -2.843 -3.318 3.882 1.00 71.41 N ATOM 0 H ASN A 27 -3.504 -3.977 0.511 1.00 13.02 H new ATOM 0 HA ASN A 27 -0.666 -3.636 -0.118 1.00 20.12 H new ATOM 0 HB2 ASN A 27 -0.401 -3.585 2.330 1.00 10.11 H new ATOM 0 HB3 ASN A 27 -1.628 -2.448 1.807 1.00 10.11 H new ATOM 0 HD21 ASN A 27 -3.489 -3.676 4.586 1.00 71.41 H new ATOM 0 HD22 ASN A 27 -2.539 -2.345 3.916 1.00 71.41 H new ATOM 417 N ALA A 28 0.097 -5.930 1.305 1.00 74.33 N ATOM 418 CA ALA A 28 0.683 -7.287 1.462 1.00 53.23 C ATOM 419 C ALA A 28 -0.310 -8.314 2.055 1.00 14.42 C ATOM 420 O ALA A 28 -0.256 -9.499 1.729 1.00 43.03 O ATOM 421 CB ALA A 28 1.953 -7.208 2.327 1.00 41.24 C ATOM 0 H ALA A 28 0.590 -5.215 1.840 1.00 74.33 H new ATOM 0 HA ALA A 28 0.934 -7.644 0.463 1.00 53.23 H new ATOM 0 HB1 ALA A 28 2.379 -8.205 2.439 1.00 41.24 H new ATOM 0 HB2 ALA A 28 2.681 -6.554 1.846 1.00 41.24 H new ATOM 0 HB3 ALA A 28 1.700 -6.809 3.309 1.00 41.24 H new ATOM 427 N GLU A 29 -1.219 -7.833 2.921 1.00 42.03 N ATOM 428 CA GLU A 29 -2.246 -8.669 3.588 1.00 63.10 C ATOM 429 C GLU A 29 -3.488 -8.855 2.688 1.00 64.30 C ATOM 430 O GLU A 29 -4.317 -9.731 2.946 1.00 53.24 O ATOM 431 CB GLU A 29 -2.640 -8.017 4.942 1.00 42.44 C ATOM 432 CG GLU A 29 -1.476 -7.917 5.952 1.00 42.25 C ATOM 433 CD GLU A 29 -1.805 -7.040 7.173 1.00 61.04 C ATOM 434 OE1 GLU A 29 -2.395 -7.548 8.150 1.00 31.40 O ATOM 435 OE2 GLU A 29 -1.481 -5.831 7.152 1.00 14.12 O ATOM 0 H GLU A 29 -1.266 -6.848 3.183 1.00 42.03 H new ATOM 0 HA GLU A 29 -1.828 -9.659 3.772 1.00 63.10 H new ATOM 0 HB2 GLU A 29 -3.030 -7.017 4.752 1.00 42.44 H new ATOM 0 HB3 GLU A 29 -3.448 -8.595 5.390 1.00 42.44 H new ATOM 0 HG2 GLU A 29 -1.212 -8.918 6.293 1.00 42.25 H new ATOM 0 HG3 GLU A 29 -0.599 -7.511 5.447 1.00 42.25 H new ATOM 442 N GLY A 30 -3.595 -8.025 1.630 1.00 73.11 N ATOM 443 CA GLY A 30 -4.751 -8.041 0.720 1.00 31.51 C ATOM 444 C GLY A 30 -5.867 -7.126 1.208 1.00 73.03 C ATOM 445 O GLY A 30 -7.043 -7.349 0.914 1.00 53.31 O ATOM 0 H GLY A 30 -2.887 -7.332 1.387 1.00 73.11 H new ATOM 0 HA2 GLY A 30 -4.434 -7.729 -0.275 1.00 31.51 H new ATOM 0 HA3 GLY A 30 -5.129 -9.059 0.630 1.00 31.51 H new ATOM 449 N GLU A 31 -5.477 -6.107 1.986 1.00 24.10 N ATOM 450 CA GLU A 31 -6.391 -5.100 2.572 1.00 33.12 C ATOM 451 C GLU A 31 -6.442 -3.831 1.693 1.00 13.40 C ATOM 452 O GLU A 31 -5.430 -3.482 1.066 1.00 33.21 O ATOM 453 CB GLU A 31 -5.913 -4.744 4.006 1.00 21.32 C ATOM 454 CG GLU A 31 -5.897 -5.920 4.997 1.00 61.41 C ATOM 455 CD GLU A 31 -7.310 -6.430 5.330 1.00 71.44 C ATOM 456 OE1 GLU A 31 -7.826 -7.324 4.621 1.00 61.25 O ATOM 457 OE2 GLU A 31 -7.909 -5.946 6.311 1.00 33.43 O ATOM 0 H GLU A 31 -4.500 -5.951 2.234 1.00 24.10 H new ATOM 0 HA GLU A 31 -7.397 -5.518 2.619 1.00 33.12 H new ATOM 0 HB2 GLU A 31 -4.908 -4.327 3.944 1.00 21.32 H new ATOM 0 HB3 GLU A 31 -6.559 -3.962 4.404 1.00 21.32 H new ATOM 0 HG2 GLU A 31 -5.309 -6.736 4.577 1.00 61.41 H new ATOM 0 HG3 GLU A 31 -5.400 -5.609 5.916 1.00 61.41 H new ATOM 464 N PRO A 32 -7.614 -3.114 1.630 1.00 2.20 N ATOM 465 CA PRO A 32 -7.745 -1.886 0.820 1.00 31.33 C ATOM 466 C PRO A 32 -6.941 -0.698 1.415 1.00 35.20 C ATOM 467 O PRO A 32 -7.248 -0.209 2.507 1.00 12.22 O ATOM 468 CB PRO A 32 -9.272 -1.625 0.821 1.00 2.20 C ATOM 469 CG PRO A 32 -9.765 -2.232 2.097 1.00 61.31 C ATOM 470 CD PRO A 32 -8.903 -3.457 2.322 1.00 45.51 C ATOM 0 HA PRO A 32 -7.336 -1.996 -0.184 1.00 31.33 H new ATOM 0 HB2 PRO A 32 -9.491 -0.558 0.781 1.00 2.20 H new ATOM 0 HB3 PRO A 32 -9.752 -2.081 -0.045 1.00 2.20 H new ATOM 0 HG2 PRO A 32 -9.674 -1.530 2.926 1.00 61.31 H new ATOM 0 HG3 PRO A 32 -10.818 -2.502 2.022 1.00 61.31 H new ATOM 0 HD2 PRO A 32 -8.749 -3.649 3.384 1.00 45.51 H new ATOM 0 HD3 PRO A 32 -9.360 -4.352 1.899 1.00 45.51 H new ATOM 478 N VAL A 33 -5.890 -0.282 0.698 1.00 64.21 N ATOM 479 CA VAL A 33 -5.073 0.904 1.035 1.00 31.54 C ATOM 480 C VAL A 33 -5.269 1.991 -0.034 1.00 73.31 C ATOM 481 O VAL A 33 -5.839 1.723 -1.100 1.00 41.13 O ATOM 482 CB VAL A 33 -3.542 0.535 1.172 1.00 65.14 C ATOM 483 CG1 VAL A 33 -3.286 -0.287 2.456 1.00 75.24 C ATOM 484 CG2 VAL A 33 -3.008 -0.193 -0.097 1.00 42.14 C ATOM 0 H VAL A 33 -5.574 -0.762 -0.145 1.00 64.21 H new ATOM 0 HA VAL A 33 -5.406 1.283 2.001 1.00 31.54 H new ATOM 0 HB VAL A 33 -2.982 1.466 1.258 1.00 65.14 H new ATOM 0 HG11 VAL A 33 -2.226 -0.529 2.528 1.00 75.24 H new ATOM 0 HG12 VAL A 33 -3.585 0.296 3.327 1.00 75.24 H new ATOM 0 HG13 VAL A 33 -3.867 -1.209 2.420 1.00 75.24 H new ATOM 0 HG21 VAL A 33 -1.952 -0.430 0.036 1.00 42.14 H new ATOM 0 HG22 VAL A 33 -3.570 -1.114 -0.251 1.00 42.14 H new ATOM 0 HG23 VAL A 33 -3.128 0.455 -0.965 1.00 42.14 H new ATOM 494 N CYS A 34 -4.797 3.213 0.256 1.00 32.11 N ATOM 495 CA CYS A 34 -4.842 4.330 -0.697 1.00 44.24 C ATOM 496 C CYS A 34 -3.765 4.159 -1.781 1.00 50.54 C ATOM 497 O CYS A 34 -2.875 3.289 -1.659 1.00 21.25 O ATOM 498 CB CYS A 34 -4.629 5.663 0.049 1.00 4.20 C ATOM 499 SG CYS A 34 -3.020 5.762 0.925 1.00 3.12 S ATOM 0 H CYS A 34 -4.376 3.453 1.153 1.00 32.11 H new ATOM 0 HA CYS A 34 -5.820 4.338 -1.178 1.00 44.24 H new ATOM 0 HB2 CYS A 34 -4.696 6.484 -0.664 1.00 4.20 H new ATOM 0 HB3 CYS A 34 -5.435 5.800 0.770 1.00 4.20 H new ATOM 0 HG CYS A 34 -3.202 6.262 2.111 1.00 3.12 H new ATOM 504 N ASN A 35 -3.847 5.012 -2.820 1.00 74.43 N ATOM 505 CA ASN A 35 -2.912 5.000 -3.960 1.00 62.13 C ATOM 506 C ASN A 35 -1.448 5.196 -3.485 1.00 10.24 C ATOM 507 O ASN A 35 -0.555 4.455 -3.899 1.00 53.32 O ATOM 508 CB ASN A 35 -3.290 6.070 -5.035 1.00 62.23 C ATOM 509 CG ASN A 35 -2.450 5.959 -6.316 1.00 13.52 C ATOM 510 OD1 ASN A 35 -2.034 4.868 -6.730 1.00 40.32 O ATOM 511 ND2 ASN A 35 -2.199 7.093 -6.946 1.00 2.05 N ATOM 0 H ASN A 35 -4.567 5.731 -2.892 1.00 74.43 H new ATOM 0 HA ASN A 35 -2.993 4.019 -4.429 1.00 62.13 H new ATOM 0 HB2 ASN A 35 -4.345 5.965 -5.289 1.00 62.23 H new ATOM 0 HB3 ASN A 35 -3.163 7.065 -4.609 1.00 62.23 H new ATOM 0 HD21 ASN A 35 -1.646 7.089 -7.803 1.00 2.05 H new ATOM 0 HD22 ASN A 35 -2.558 7.973 -6.575 1.00 2.05 H new ATOM 518 N ALA A 36 -1.252 6.156 -2.563 1.00 41.34 N ATOM 519 CA ALA A 36 0.070 6.514 -2.004 1.00 3.32 C ATOM 520 C ALA A 36 0.710 5.326 -1.259 1.00 41.53 C ATOM 521 O ALA A 36 1.887 5.023 -1.460 1.00 54.45 O ATOM 522 CB ALA A 36 -0.079 7.716 -1.061 1.00 14.11 C ATOM 0 H ALA A 36 -2.015 6.713 -2.179 1.00 41.34 H new ATOM 0 HA ALA A 36 0.731 6.778 -2.830 1.00 3.32 H new ATOM 0 HB1 ALA A 36 0.896 7.979 -0.650 1.00 14.11 H new ATOM 0 HB2 ALA A 36 -0.480 8.565 -1.614 1.00 14.11 H new ATOM 0 HB3 ALA A 36 -0.758 7.459 -0.248 1.00 14.11 H new ATOM 528 N CYS A 37 -0.090 4.642 -0.413 1.00 20.15 N ATOM 529 CA CYS A 37 0.410 3.512 0.411 1.00 3.11 C ATOM 530 C CYS A 37 0.813 2.317 -0.475 1.00 12.03 C ATOM 531 O CYS A 37 1.795 1.623 -0.177 1.00 21.24 O ATOM 532 CB CYS A 37 -0.648 3.074 1.455 1.00 25.41 C ATOM 533 SG CYS A 37 -1.066 4.338 2.709 1.00 45.33 S ATOM 0 H CYS A 37 -1.080 4.848 -0.281 1.00 20.15 H new ATOM 0 HA CYS A 37 1.295 3.859 0.944 1.00 3.11 H new ATOM 0 HB2 CYS A 37 -1.560 2.790 0.929 1.00 25.41 H new ATOM 0 HB3 CYS A 37 -0.285 2.183 1.966 1.00 25.41 H new ATOM 0 HG CYS A 37 -1.927 5.175 2.211 1.00 45.33 H new ATOM 538 N GLY A 38 0.050 2.097 -1.562 1.00 53.03 N ATOM 539 CA GLY A 38 0.339 1.019 -2.507 1.00 64.21 C ATOM 540 C GLY A 38 1.598 1.273 -3.353 1.00 13.44 C ATOM 541 O GLY A 38 2.404 0.358 -3.575 1.00 70.13 O ATOM 0 H GLY A 38 -0.770 2.655 -1.801 1.00 53.03 H new ATOM 0 HA2 GLY A 38 0.462 0.086 -1.957 1.00 64.21 H new ATOM 0 HA3 GLY A 38 -0.516 0.888 -3.170 1.00 64.21 H new ATOM 545 N LEU A 39 1.762 2.534 -3.811 1.00 20.14 N ATOM 546 CA LEU A 39 2.937 2.983 -4.609 1.00 11.44 C ATOM 547 C LEU A 39 4.237 2.900 -3.788 1.00 54.44 C ATOM 548 O LEU A 39 5.302 2.586 -4.324 1.00 52.42 O ATOM 549 CB LEU A 39 2.728 4.437 -5.133 1.00 61.44 C ATOM 550 CG LEU A 39 1.666 4.612 -6.268 1.00 72.25 C ATOM 551 CD1 LEU A 39 1.446 6.108 -6.602 1.00 72.34 C ATOM 552 CD2 LEU A 39 2.069 3.806 -7.530 1.00 53.11 C ATOM 0 H LEU A 39 1.083 3.276 -3.640 1.00 20.14 H new ATOM 0 HA LEU A 39 3.028 2.311 -5.462 1.00 11.44 H new ATOM 0 HB2 LEU A 39 2.438 5.067 -4.292 1.00 61.44 H new ATOM 0 HB3 LEU A 39 3.685 4.812 -5.497 1.00 61.44 H new ATOM 0 HG LEU A 39 0.718 4.214 -5.906 1.00 72.25 H new ATOM 0 HD11 LEU A 39 0.703 6.198 -7.394 1.00 72.34 H new ATOM 0 HD12 LEU A 39 1.094 6.631 -5.713 1.00 72.34 H new ATOM 0 HD13 LEU A 39 2.386 6.549 -6.934 1.00 72.34 H new ATOM 0 HD21 LEU A 39 1.315 3.943 -8.305 1.00 53.11 H new ATOM 0 HD22 LEU A 39 3.033 4.159 -7.895 1.00 53.11 H new ATOM 0 HD23 LEU A 39 2.142 2.748 -7.278 1.00 53.11 H new ATOM 564 N TYR A 40 4.116 3.171 -2.478 1.00 32.21 N ATOM 565 CA TYR A 40 5.258 3.140 -1.535 1.00 4.32 C ATOM 566 C TYR A 40 5.764 1.690 -1.353 1.00 11.21 C ATOM 567 O TYR A 40 6.966 1.470 -1.199 1.00 64.10 O ATOM 568 CB TYR A 40 4.858 3.777 -0.164 1.00 33.12 C ATOM 569 CG TYR A 40 6.052 4.222 0.713 1.00 51.22 C ATOM 570 CD1 TYR A 40 6.760 3.310 1.503 1.00 5.44 C ATOM 571 CD2 TYR A 40 6.464 5.565 0.770 1.00 23.31 C ATOM 572 CE1 TYR A 40 7.805 3.710 2.314 1.00 32.41 C ATOM 573 CE2 TYR A 40 7.518 5.961 1.578 1.00 53.34 C ATOM 574 CZ TYR A 40 8.182 5.035 2.342 1.00 23.11 C ATOM 575 OH TYR A 40 9.216 5.444 3.158 1.00 61.40 O ATOM 0 H TYR A 40 3.229 3.418 -2.039 1.00 32.21 H new ATOM 0 HA TYR A 40 6.072 3.733 -1.952 1.00 4.32 H new ATOM 0 HB2 TYR A 40 4.221 4.641 -0.352 1.00 33.12 H new ATOM 0 HB3 TYR A 40 4.262 3.057 0.396 1.00 33.12 H new ATOM 0 HD1 TYR A 40 6.483 2.266 1.478 1.00 5.44 H new ATOM 0 HD2 TYR A 40 5.949 6.303 0.172 1.00 23.31 H new ATOM 0 HE1 TYR A 40 8.325 2.986 2.924 1.00 32.41 H new ATOM 0 HE2 TYR A 40 7.817 6.999 1.606 1.00 53.34 H new ATOM 0 HH TYR A 40 9.352 6.409 3.055 1.00 61.40 H new ATOM 585 N MET A 41 4.834 0.711 -1.394 1.00 33.23 N ATOM 586 CA MET A 41 5.179 -0.731 -1.331 1.00 41.34 C ATOM 587 C MET A 41 5.824 -1.203 -2.645 1.00 50.40 C ATOM 588 O MET A 41 6.676 -2.088 -2.645 1.00 44.10 O ATOM 589 CB MET A 41 3.937 -1.616 -1.024 1.00 60.13 C ATOM 590 CG MET A 41 3.216 -1.300 0.297 1.00 71.00 C ATOM 591 SD MET A 41 2.306 -2.723 0.948 1.00 74.32 S ATOM 592 CE MET A 41 3.656 -3.804 1.448 1.00 44.04 C ATOM 0 H MET A 41 3.833 0.892 -1.471 1.00 33.23 H new ATOM 0 HA MET A 41 5.893 -0.843 -0.515 1.00 41.34 H new ATOM 0 HB2 MET A 41 3.225 -1.510 -1.842 1.00 60.13 H new ATOM 0 HB3 MET A 41 4.250 -2.660 -1.007 1.00 60.13 H new ATOM 0 HG2 MET A 41 3.946 -0.971 1.036 1.00 71.00 H new ATOM 0 HG3 MET A 41 2.525 -0.472 0.141 1.00 71.00 H new ATOM 0 HE1 MET A 41 3.392 -4.311 2.376 1.00 44.04 H new ATOM 0 HE2 MET A 41 3.837 -4.545 0.669 1.00 44.04 H new ATOM 0 HE3 MET A 41 4.558 -3.212 1.602 1.00 44.04 H new ATOM 602 N LYS A 42 5.398 -0.601 -3.764 1.00 3.54 N ATOM 603 CA LYS A 42 5.884 -0.960 -5.109 1.00 31.12 C ATOM 604 C LYS A 42 7.349 -0.475 -5.280 1.00 71.21 C ATOM 605 O LYS A 42 8.203 -1.202 -5.796 1.00 42.21 O ATOM 606 CB LYS A 42 4.922 -0.345 -6.190 1.00 3.13 C ATOM 607 CG LYS A 42 4.793 -1.134 -7.521 1.00 2.01 C ATOM 608 CD LYS A 42 6.072 -1.171 -8.389 1.00 15.23 C ATOM 609 CE LYS A 42 6.500 0.218 -8.892 1.00 2.41 C ATOM 610 NZ LYS A 42 7.750 0.156 -9.703 1.00 62.13 N ATOM 0 H LYS A 42 4.707 0.149 -3.765 1.00 3.54 H new ATOM 0 HA LYS A 42 5.882 -2.042 -5.240 1.00 31.12 H new ATOM 0 HB2 LYS A 42 3.929 -0.250 -5.751 1.00 3.13 H new ATOM 0 HB3 LYS A 42 5.266 0.663 -6.421 1.00 3.13 H new ATOM 0 HG2 LYS A 42 4.499 -2.158 -7.291 1.00 2.01 H new ATOM 0 HG3 LYS A 42 3.987 -0.695 -8.109 1.00 2.01 H new ATOM 0 HD2 LYS A 42 6.885 -1.607 -7.809 1.00 15.23 H new ATOM 0 HD3 LYS A 42 5.904 -1.825 -9.245 1.00 15.23 H new ATOM 0 HE2 LYS A 42 5.699 0.649 -9.492 1.00 2.41 H new ATOM 0 HE3 LYS A 42 6.652 0.881 -8.040 1.00 2.41 H new ATOM 0 HZ1 LYS A 42 8.004 1.112 -10.023 1.00 62.13 H new ATOM 0 HZ2 LYS A 42 8.521 -0.232 -9.123 1.00 62.13 H new ATOM 0 HZ3 LYS A 42 7.597 -0.456 -10.530 1.00 62.13 H new ATOM 624 N LEU A 43 7.613 0.751 -4.810 1.00 14.51 N ATOM 625 CA LEU A 43 8.922 1.417 -4.942 1.00 30.13 C ATOM 626 C LEU A 43 9.920 0.936 -3.868 1.00 60.22 C ATOM 627 O LEU A 43 11.025 0.477 -4.182 1.00 32.50 O ATOM 628 CB LEU A 43 8.714 2.956 -4.827 1.00 23.10 C ATOM 629 CG LEU A 43 7.917 3.621 -5.992 1.00 23.30 C ATOM 630 CD1 LEU A 43 7.623 5.108 -5.674 1.00 11.11 C ATOM 631 CD2 LEU A 43 8.666 3.452 -7.345 1.00 61.00 C ATOM 0 H LEU A 43 6.919 1.317 -4.322 1.00 14.51 H new ATOM 0 HA LEU A 43 9.345 1.163 -5.914 1.00 30.13 H new ATOM 0 HB2 LEU A 43 8.196 3.165 -3.891 1.00 23.10 H new ATOM 0 HB3 LEU A 43 9.692 3.432 -4.763 1.00 23.10 H new ATOM 0 HG LEU A 43 6.958 3.113 -6.090 1.00 23.30 H new ATOM 0 HD11 LEU A 43 7.067 5.553 -6.499 1.00 11.11 H new ATOM 0 HD12 LEU A 43 7.033 5.175 -4.760 1.00 11.11 H new ATOM 0 HD13 LEU A 43 8.563 5.644 -5.539 1.00 11.11 H new ATOM 0 HD21 LEU A 43 8.090 3.924 -8.141 1.00 61.00 H new ATOM 0 HD22 LEU A 43 9.647 3.922 -7.279 1.00 61.00 H new ATOM 0 HD23 LEU A 43 8.786 2.391 -7.564 1.00 61.00 H new ATOM 643 N HIS A 44 9.497 1.042 -2.598 1.00 33.12 N ATOM 644 CA HIS A 44 10.390 0.900 -1.422 1.00 3.25 C ATOM 645 C HIS A 44 10.191 -0.442 -0.698 1.00 52.30 C ATOM 646 O HIS A 44 10.878 -0.721 0.298 1.00 42.43 O ATOM 647 CB HIS A 44 10.158 2.097 -0.454 1.00 24.01 C ATOM 648 CG HIS A 44 10.317 3.434 -1.123 1.00 15.13 C ATOM 649 ND1 HIS A 44 11.493 3.820 -1.726 1.00 50.41 N ATOM 650 CD2 HIS A 44 9.448 4.456 -1.324 1.00 42.23 C ATOM 651 CE1 HIS A 44 11.332 4.997 -2.285 1.00 72.33 C ATOM 652 NE2 HIS A 44 10.106 5.412 -2.051 1.00 11.10 N ATOM 0 H HIS A 44 8.525 1.229 -2.351 1.00 33.12 H new ATOM 0 HA HIS A 44 11.422 0.909 -1.773 1.00 3.25 H new ATOM 0 HB2 HIS A 44 9.156 2.026 -0.031 1.00 24.01 H new ATOM 0 HB3 HIS A 44 10.861 2.027 0.376 1.00 24.01 H new ATOM 0 HD2 HIS A 44 8.427 4.506 -0.975 1.00 42.23 H new ATOM 0 HE1 HIS A 44 12.082 5.536 -2.845 1.00 72.33 H new ATOM 0 HE2 HIS A 44 9.710 6.300 -2.360 1.00 11.10 H new ATOM 661 N GLY A 45 9.261 -1.273 -1.198 1.00 30.41 N ATOM 662 CA GLY A 45 9.037 -2.620 -0.662 1.00 70.32 C ATOM 663 C GLY A 45 8.049 -2.655 0.498 1.00 43.34 C ATOM 664 O GLY A 45 7.078 -3.421 0.481 1.00 32.44 O ATOM 0 H GLY A 45 8.650 -1.030 -1.978 1.00 30.41 H new ATOM 0 HA2 GLY A 45 8.670 -3.264 -1.461 1.00 70.32 H new ATOM 0 HA3 GLY A 45 9.989 -3.034 -0.331 1.00 70.32 H new ATOM 668 N VAL A 46 8.318 -1.826 1.514 1.00 53.23 N ATOM 669 CA VAL A 46 7.495 -1.718 2.734 1.00 50.14 C ATOM 670 C VAL A 46 6.345 -0.694 2.537 1.00 23.53 C ATOM 671 O VAL A 46 6.407 0.116 1.603 1.00 0.54 O ATOM 672 CB VAL A 46 8.396 -1.295 3.959 1.00 33.25 C ATOM 673 CG1 VAL A 46 9.504 -2.350 4.228 1.00 2.21 C ATOM 674 CG2 VAL A 46 9.006 0.127 3.766 1.00 43.50 C ATOM 0 H VAL A 46 9.124 -1.201 1.516 1.00 53.23 H new ATOM 0 HA VAL A 46 7.052 -2.693 2.937 1.00 50.14 H new ATOM 0 HB VAL A 46 7.751 -1.252 4.837 1.00 33.25 H new ATOM 0 HG11 VAL A 46 10.110 -2.033 5.077 1.00 2.21 H new ATOM 0 HG12 VAL A 46 9.044 -3.313 4.450 1.00 2.21 H new ATOM 0 HG13 VAL A 46 10.137 -2.445 3.346 1.00 2.21 H new ATOM 0 HG21 VAL A 46 9.619 0.380 4.631 1.00 43.50 H new ATOM 0 HG22 VAL A 46 9.623 0.139 2.868 1.00 43.50 H new ATOM 0 HG23 VAL A 46 8.203 0.857 3.665 1.00 43.50 H new ATOM 684 N PRO A 47 5.263 -0.717 3.398 1.00 3.53 N ATOM 685 CA PRO A 47 4.254 0.373 3.427 1.00 44.44 C ATOM 686 C PRO A 47 4.832 1.647 4.079 1.00 51.54 C ATOM 687 O PRO A 47 5.936 1.611 4.651 1.00 64.41 O ATOM 688 CB PRO A 47 3.101 -0.246 4.251 1.00 32.01 C ATOM 689 CG PRO A 47 3.776 -1.202 5.179 1.00 62.02 C ATOM 690 CD PRO A 47 4.933 -1.789 4.389 1.00 53.13 C ATOM 0 HA PRO A 47 3.929 0.699 2.439 1.00 44.44 H new ATOM 0 HB2 PRO A 47 2.551 0.518 4.800 1.00 32.01 H new ATOM 0 HB3 PRO A 47 2.383 -0.756 3.609 1.00 32.01 H new ATOM 0 HG2 PRO A 47 4.131 -0.694 6.075 1.00 62.02 H new ATOM 0 HG3 PRO A 47 3.089 -1.982 5.506 1.00 62.02 H new ATOM 0 HD2 PRO A 47 5.783 -2.016 5.032 1.00 53.13 H new ATOM 0 HD3 PRO A 47 4.650 -2.718 3.895 1.00 53.13 H new ATOM 698 N ARG A 48 4.086 2.772 3.987 1.00 43.13 N ATOM 699 CA ARG A 48 4.577 4.088 4.436 1.00 63.12 C ATOM 700 C ARG A 48 4.610 4.133 5.986 1.00 5.03 C ATOM 701 O ARG A 48 3.545 4.067 6.608 1.00 53.44 O ATOM 702 CB ARG A 48 3.720 5.268 3.852 1.00 43.43 C ATOM 703 CG ARG A 48 4.500 6.595 3.783 1.00 22.50 C ATOM 704 CD ARG A 48 3.652 7.780 3.287 1.00 34.02 C ATOM 705 NE ARG A 48 2.817 8.370 4.356 1.00 63.12 N ATOM 706 CZ ARG A 48 2.802 9.676 4.692 1.00 22.31 C ATOM 707 NH1 ARG A 48 3.568 10.556 4.059 1.00 34.20 N ATOM 708 NH2 ARG A 48 2.021 10.098 5.678 1.00 13.12 N ATOM 0 H ARG A 48 3.141 2.791 3.605 1.00 43.13 H new ATOM 0 HA ARG A 48 5.589 4.221 4.054 1.00 63.12 H new ATOM 0 HB2 ARG A 48 3.376 5.001 2.853 1.00 43.43 H new ATOM 0 HB3 ARG A 48 2.832 5.406 4.468 1.00 43.43 H new ATOM 0 HG2 ARG A 48 4.893 6.828 4.773 1.00 22.50 H new ATOM 0 HG3 ARG A 48 5.357 6.470 3.121 1.00 22.50 H new ATOM 0 HD2 ARG A 48 4.310 8.548 2.880 1.00 34.02 H new ATOM 0 HD3 ARG A 48 3.010 7.446 2.472 1.00 34.02 H new ATOM 0 HE ARG A 48 2.207 7.742 4.878 1.00 63.12 H new ATOM 0 HH11 ARG A 48 4.181 10.248 3.304 1.00 34.20 H new ATOM 0 HH12 ARG A 48 3.543 11.540 4.327 1.00 34.20 H new ATOM 0 HH21 ARG A 48 1.432 9.435 6.182 1.00 13.12 H new ATOM 0 HH22 ARG A 48 2.009 11.086 5.932 1.00 13.12 H new ATOM 722 N PRO A 49 5.834 4.203 6.637 1.00 73.11 N ATOM 723 CA PRO A 49 5.972 4.198 8.117 1.00 55.34 C ATOM 724 C PRO A 49 5.431 5.508 8.738 1.00 13.12 C ATOM 725 O PRO A 49 5.880 6.607 8.374 1.00 52.32 O ATOM 726 CB PRO A 49 7.512 4.028 8.353 1.00 71.52 C ATOM 727 CG PRO A 49 8.066 3.610 7.022 1.00 20.54 C ATOM 728 CD PRO A 49 7.178 4.281 5.998 1.00 11.34 C ATOM 0 HA PRO A 49 5.394 3.405 8.592 1.00 55.34 H new ATOM 0 HB2 PRO A 49 7.964 4.959 8.694 1.00 71.52 H new ATOM 0 HB3 PRO A 49 7.714 3.278 9.117 1.00 71.52 H new ATOM 0 HG2 PRO A 49 9.104 3.924 6.910 1.00 20.54 H new ATOM 0 HG3 PRO A 49 8.048 2.526 6.910 1.00 20.54 H new ATOM 0 HD2 PRO A 49 7.480 5.312 5.812 1.00 11.34 H new ATOM 0 HD3 PRO A 49 7.202 3.764 5.039 1.00 11.34 H new ATOM 736 N LEU A 50 4.447 5.385 9.645 1.00 14.02 N ATOM 737 CA LEU A 50 3.728 6.547 10.239 1.00 63.02 C ATOM 738 C LEU A 50 4.004 6.696 11.747 1.00 24.34 C ATOM 739 O LEU A 50 3.772 7.774 12.311 1.00 34.32 O ATOM 740 CB LEU A 50 2.198 6.375 10.027 1.00 53.41 C ATOM 741 CG LEU A 50 1.718 6.080 8.570 1.00 35.22 C ATOM 742 CD1 LEU A 50 0.194 5.910 8.539 1.00 5.51 C ATOM 743 CD2 LEU A 50 2.188 7.155 7.556 1.00 1.31 C ATOM 0 H LEU A 50 4.121 4.483 9.993 1.00 14.02 H new ATOM 0 HA LEU A 50 4.092 7.444 9.738 1.00 63.02 H new ATOM 0 HB2 LEU A 50 1.855 5.563 10.669 1.00 53.41 H new ATOM 0 HB3 LEU A 50 1.703 7.283 10.370 1.00 53.41 H new ATOM 0 HG LEU A 50 2.183 5.145 8.257 1.00 35.22 H new ATOM 0 HD11 LEU A 50 -0.129 5.705 7.518 1.00 5.51 H new ATOM 0 HD12 LEU A 50 -0.093 5.079 9.184 1.00 5.51 H new ATOM 0 HD13 LEU A 50 -0.281 6.825 8.893 1.00 5.51 H new ATOM 0 HD21 LEU A 50 1.826 6.899 6.560 1.00 1.31 H new ATOM 0 HD22 LEU A 50 1.792 8.128 7.847 1.00 1.31 H new ATOM 0 HD23 LEU A 50 3.277 7.195 7.547 1.00 1.31 H new