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 -154:sc= -1.59! USER MOD Set 1.2: A 15 ASN : amide:sc= -0.287 K(o=-14,f=-15) USER MOD Set 1.3: A 16 CYS SG : rot -106:sc= -4.23! USER MOD Set 1.4: A 34 CYS SG : rot -110:sc= -2.97! USER MOD Set 1.5: A 37 CYS SG : rot 114:sc= -4.6! USER MOD Single : A 12 SER OG : rot 180:sc= -0.622 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot -102:sc= 0.201 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -130:sc= 0.0584 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.84! C(o=-1.8!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= 0.835 K(o=0.83,f=-7.9!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 139:sc= -1.42 (180deg=-2.02) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -13.732 2.724 1.724 1.00 33.23 N ATOM 152 CA LEU A 11 -13.009 1.929 2.732 1.00 43.34 C ATOM 153 C LEU A 11 -12.128 2.855 3.576 1.00 30.42 C ATOM 154 O LEU A 11 -12.306 4.073 3.552 1.00 43.31 O ATOM 155 CB LEU A 11 -12.175 0.831 2.002 1.00 74.32 C ATOM 156 CG LEU A 11 -13.015 -0.248 1.247 1.00 30.15 C ATOM 157 CD1 LEU A 11 -12.125 -1.173 0.408 1.00 12.11 C ATOM 158 CD2 LEU A 11 -13.882 -1.056 2.234 1.00 52.01 C ATOM 0 HA LEU A 11 -13.706 1.433 3.408 1.00 43.34 H new ATOM 0 HB2 LEU A 11 -11.510 1.317 1.288 1.00 74.32 H new ATOM 0 HB3 LEU A 11 -11.543 0.330 2.735 1.00 74.32 H new ATOM 0 HG LEU A 11 -13.680 0.274 0.558 1.00 30.15 H new ATOM 0 HD11 LEU A 11 -12.745 -1.910 -0.102 1.00 12.11 H new ATOM 0 HD12 LEU A 11 -11.581 -0.583 -0.330 1.00 12.11 H new ATOM 0 HD13 LEU A 11 -11.416 -1.684 1.059 1.00 12.11 H new ATOM 0 HD21 LEU A 11 -14.458 -1.801 1.686 1.00 52.01 H new ATOM 0 HD22 LEU A 11 -13.239 -1.555 2.959 1.00 52.01 H new ATOM 0 HD23 LEU A 11 -14.562 -0.383 2.756 1.00 52.01 H new ATOM 170 N SER A 12 -11.201 2.276 4.338 1.00 52.02 N ATOM 171 CA SER A 12 -10.212 3.019 5.124 1.00 23.34 C ATOM 172 C SER A 12 -8.816 2.486 4.771 1.00 31.23 C ATOM 173 O SER A 12 -8.644 1.269 4.649 1.00 64.51 O ATOM 174 CB SER A 12 -10.493 2.841 6.633 1.00 35.12 C ATOM 175 OG SER A 12 -11.822 3.217 6.978 1.00 53.41 O ATOM 0 H SER A 12 -11.113 1.264 4.429 1.00 52.02 H new ATOM 0 HA SER A 12 -10.270 4.083 4.893 1.00 23.34 H new ATOM 0 HB2 SER A 12 -10.327 1.800 6.912 1.00 35.12 H new ATOM 0 HB3 SER A 12 -9.786 3.441 7.206 1.00 35.12 H new ATOM 0 HG SER A 12 -11.959 3.088 7.940 1.00 53.41 H new ATOM 181 N CYS A 13 -7.836 3.392 4.576 1.00 63.24 N ATOM 182 CA CYS A 13 -6.440 3.014 4.278 1.00 4.03 C ATOM 183 C CYS A 13 -5.837 2.264 5.471 1.00 4.32 C ATOM 184 O CYS A 13 -5.706 2.846 6.555 1.00 75.52 O ATOM 185 CB CYS A 13 -5.612 4.279 3.986 1.00 23.12 C ATOM 186 SG CYS A 13 -3.923 3.991 3.340 1.00 11.15 S ATOM 0 H CYS A 13 -7.989 4.400 4.620 1.00 63.24 H new ATOM 0 HA CYS A 13 -6.424 2.363 3.404 1.00 4.03 H new ATOM 0 HB2 CYS A 13 -6.157 4.890 3.266 1.00 23.12 H new ATOM 0 HB3 CYS A 13 -5.536 4.861 4.904 1.00 23.12 H new ATOM 0 HG CYS A 13 -3.162 4.999 3.650 1.00 11.15 H new ATOM 191 N ALA A 14 -5.467 0.991 5.257 1.00 72.23 N ATOM 192 CA ALA A 14 -4.888 0.124 6.301 1.00 54.42 C ATOM 193 C ALA A 14 -3.618 0.748 6.920 1.00 21.41 C ATOM 194 O ALA A 14 -3.289 0.481 8.075 1.00 63.53 O ATOM 195 CB ALA A 14 -4.609 -1.276 5.722 1.00 70.35 C ATOM 0 H ALA A 14 -5.561 0.531 4.352 1.00 72.23 H new ATOM 0 HA ALA A 14 -5.612 0.026 7.110 1.00 54.42 H new ATOM 0 HB1 ALA A 14 -4.182 -1.912 6.497 1.00 70.35 H new ATOM 0 HB2 ALA A 14 -5.541 -1.715 5.366 1.00 70.35 H new ATOM 0 HB3 ALA A 14 -3.907 -1.193 4.893 1.00 70.35 H new ATOM 201 N ASN A 15 -2.928 1.599 6.137 1.00 44.31 N ATOM 202 CA ASN A 15 -1.750 2.349 6.605 1.00 73.01 C ATOM 203 C ASN A 15 -2.141 3.746 7.158 1.00 71.31 C ATOM 204 O ASN A 15 -1.869 4.052 8.329 1.00 44.42 O ATOM 205 CB ASN A 15 -0.723 2.484 5.449 1.00 3.30 C ATOM 206 CG ASN A 15 0.500 3.339 5.822 1.00 12.33 C ATOM 207 OD1 ASN A 15 1.463 2.848 6.413 1.00 2.11 O ATOM 208 ND2 ASN A 15 0.471 4.615 5.455 1.00 4.42 N ATOM 0 H ASN A 15 -3.172 1.785 5.164 1.00 44.31 H new ATOM 0 HA ASN A 15 -1.297 1.794 7.426 1.00 73.01 H new ATOM 0 HB2 ASN A 15 -0.387 1.490 5.152 1.00 3.30 H new ATOM 0 HB3 ASN A 15 -1.216 2.925 4.583 1.00 3.30 H new ATOM 0 HD21 ASN A 15 1.264 5.223 5.661 1.00 4.42 H new ATOM 0 HD22 ASN A 15 -0.344 4.987 4.967 1.00 4.42 H new ATOM 215 N CYS A 16 -2.798 4.573 6.312 1.00 1.14 N ATOM 216 CA CYS A 16 -3.013 6.022 6.586 1.00 65.41 C ATOM 217 C CYS A 16 -4.511 6.387 6.512 1.00 43.42 C ATOM 218 O CYS A 16 -4.903 7.256 5.724 1.00 50.20 O ATOM 219 CB CYS A 16 -2.195 6.853 5.564 1.00 50.22 C ATOM 220 SG CYS A 16 -2.782 6.703 3.849 1.00 34.43 S ATOM 0 H CYS A 16 -3.193 4.262 5.425 1.00 1.14 H new ATOM 0 HA CYS A 16 -2.674 6.249 7.597 1.00 65.41 H new ATOM 0 HB2 CYS A 16 -2.226 7.902 5.857 1.00 50.22 H new ATOM 0 HB3 CYS A 16 -1.152 6.540 5.609 1.00 50.22 H new ATOM 0 HG CYS A 16 -1.956 5.963 3.171 1.00 34.43 H new ATOM 225 N GLN A 17 -5.324 5.609 7.263 1.00 54.23 N ATOM 226 CA GLN A 17 -6.781 5.831 7.534 1.00 51.52 C ATOM 227 C GLN A 17 -7.290 7.267 7.220 1.00 70.43 C ATOM 228 O GLN A 17 -7.313 8.150 8.077 1.00 33.00 O ATOM 229 CB GLN A 17 -7.087 5.453 9.008 1.00 0.43 C ATOM 230 CG GLN A 17 -6.810 3.977 9.367 1.00 24.55 C ATOM 231 CD GLN A 17 -6.996 3.672 10.855 1.00 63.32 C ATOM 232 OE1 GLN A 17 -6.051 3.760 11.644 1.00 33.01 O ATOM 233 NE2 GLN A 17 -8.215 3.327 11.253 1.00 15.12 N ATOM 0 H GLN A 17 -4.975 4.768 7.722 1.00 54.23 H new ATOM 0 HA GLN A 17 -7.325 5.185 6.845 1.00 51.52 H new ATOM 0 HB2 GLN A 17 -6.492 6.090 9.663 1.00 0.43 H new ATOM 0 HB3 GLN A 17 -8.134 5.673 9.215 1.00 0.43 H new ATOM 0 HG2 GLN A 17 -7.475 3.338 8.786 1.00 24.55 H new ATOM 0 HG3 GLN A 17 -5.790 3.724 9.076 1.00 24.55 H new ATOM 0 HE21 GLN A 17 -8.974 3.264 10.575 1.00 15.12 H new ATOM 0 HE22 GLN A 17 -8.392 3.125 12.237 1.00 15.12 H new ATOM 242 N THR A 18 -7.623 7.466 5.938 1.00 32.12 N ATOM 243 CA THR A 18 -8.158 8.727 5.392 1.00 72.14 C ATOM 244 C THR A 18 -9.658 8.577 5.064 1.00 2.31 C ATOM 245 O THR A 18 -10.331 9.568 4.769 1.00 44.50 O ATOM 246 CB THR A 18 -7.335 9.146 4.119 1.00 62.14 C ATOM 247 OG1 THR A 18 -7.856 10.355 3.533 1.00 61.14 O ATOM 248 CG2 THR A 18 -7.288 8.027 3.054 1.00 65.22 C ATOM 0 H THR A 18 -7.526 6.737 5.231 1.00 32.12 H new ATOM 0 HA THR A 18 -8.059 9.514 6.140 1.00 72.14 H new ATOM 0 HB THR A 18 -6.316 9.327 4.461 1.00 62.14 H new ATOM 0 HG1 THR A 18 -8.386 10.132 2.739 1.00 61.14 H new ATOM 0 HG21 THR A 18 -6.708 8.366 2.195 1.00 65.22 H new ATOM 0 HG22 THR A 18 -6.821 7.139 3.480 1.00 65.22 H new ATOM 0 HG23 THR A 18 -8.302 7.786 2.735 1.00 65.22 H new ATOM 256 N THR A 19 -10.145 7.305 5.103 1.00 14.24 N ATOM 257 CA THR A 19 -11.554 6.896 4.860 1.00 31.32 C ATOM 258 C THR A 19 -12.136 7.346 3.491 1.00 43.23 C ATOM 259 O THR A 19 -13.335 7.177 3.242 1.00 50.23 O ATOM 260 CB THR A 19 -12.510 7.295 6.050 1.00 42.53 C ATOM 261 OG1 THR A 19 -12.465 8.706 6.295 1.00 62.23 O ATOM 262 CG2 THR A 19 -12.150 6.551 7.348 1.00 25.25 C ATOM 0 H THR A 19 -9.543 6.509 5.312 1.00 14.24 H new ATOM 0 HA THR A 19 -11.510 5.808 4.811 1.00 31.32 H new ATOM 0 HB THR A 19 -13.517 7.008 5.749 1.00 42.53 H new ATOM 0 HG1 THR A 19 -13.067 8.929 7.036 1.00 62.23 H new ATOM 0 HG21 THR A 19 -12.832 6.854 8.142 1.00 25.25 H new ATOM 0 HG22 THR A 19 -12.235 5.476 7.187 1.00 25.25 H new ATOM 0 HG23 THR A 19 -11.127 6.795 7.635 1.00 25.25 H new ATOM 270 N THR A 20 -11.261 7.849 2.598 1.00 34.42 N ATOM 271 CA THR A 20 -11.610 8.268 1.237 1.00 61.32 C ATOM 272 C THR A 20 -10.325 8.645 0.483 1.00 14.40 C ATOM 273 O THR A 20 -9.394 9.211 1.075 1.00 20.44 O ATOM 274 CB THR A 20 -12.625 9.464 1.199 1.00 62.02 C ATOM 275 OG1 THR A 20 -13.028 9.720 -0.150 1.00 23.04 O ATOM 276 CG2 THR A 20 -12.054 10.755 1.813 1.00 72.23 C ATOM 0 H THR A 20 -10.272 7.976 2.813 1.00 34.42 H new ATOM 0 HA THR A 20 -12.108 7.427 0.755 1.00 61.32 H new ATOM 0 HB THR A 20 -13.482 9.167 1.804 1.00 62.02 H new ATOM 0 HG1 THR A 20 -13.663 10.467 -0.166 1.00 23.04 H new ATOM 0 HG21 THR A 20 -12.802 11.546 1.758 1.00 72.23 H new ATOM 0 HG22 THR A 20 -11.791 10.577 2.856 1.00 72.23 H new ATOM 0 HG23 THR A 20 -11.164 11.058 1.261 1.00 72.23 H new ATOM 284 N THR A 21 -10.283 8.329 -0.815 1.00 53.41 N ATOM 285 CA THR A 21 -9.110 8.569 -1.665 1.00 4.33 C ATOM 286 C THR A 21 -9.491 8.359 -3.145 1.00 41.41 C ATOM 287 O THR A 21 -10.673 8.209 -3.480 1.00 51.31 O ATOM 288 CB THR A 21 -7.911 7.622 -1.257 1.00 25.20 C ATOM 289 OG1 THR A 21 -6.685 8.091 -1.842 1.00 43.32 O ATOM 290 CG2 THR A 21 -8.150 6.159 -1.676 1.00 64.43 C ATOM 0 H THR A 21 -11.064 7.898 -1.309 1.00 53.41 H new ATOM 0 HA THR A 21 -8.780 9.598 -1.525 1.00 4.33 H new ATOM 0 HB THR A 21 -7.841 7.650 -0.170 1.00 25.20 H new ATOM 0 HG1 THR A 21 -6.233 7.348 -2.293 1.00 43.32 H new ATOM 0 HG21 THR A 21 -7.298 5.550 -1.373 1.00 64.43 H new ATOM 0 HG22 THR A 21 -9.053 5.785 -1.194 1.00 64.43 H new ATOM 0 HG23 THR A 21 -8.268 6.105 -2.758 1.00 64.43 H new ATOM 298 N THR A 22 -8.479 8.389 -4.019 1.00 32.33 N ATOM 299 CA THR A 22 -8.592 7.960 -5.415 1.00 71.21 C ATOM 300 C THR A 22 -7.870 6.609 -5.568 1.00 45.10 C ATOM 301 O THR A 22 -6.670 6.530 -5.279 1.00 21.04 O ATOM 302 CB THR A 22 -7.952 9.020 -6.365 1.00 72.33 C ATOM 303 OG1 THR A 22 -8.502 10.313 -6.074 1.00 61.34 O ATOM 304 CG2 THR A 22 -8.198 8.687 -7.851 1.00 44.35 C ATOM 0 H THR A 22 -7.545 8.717 -3.772 1.00 32.33 H new ATOM 0 HA THR A 22 -9.643 7.856 -5.684 1.00 71.21 H new ATOM 0 HB THR A 22 -6.876 9.013 -6.194 1.00 72.33 H new ATOM 0 HG1 THR A 22 -8.100 10.981 -6.668 1.00 61.34 H new ATOM 0 HG21 THR A 22 -7.736 9.451 -8.476 1.00 44.35 H new ATOM 0 HG22 THR A 22 -7.762 7.715 -8.083 1.00 44.35 H new ATOM 0 HG23 THR A 22 -9.270 8.660 -8.045 1.00 44.35 H new ATOM 312 N LEU A 23 -8.620 5.560 -5.973 1.00 31.10 N ATOM 313 CA LEU A 23 -8.091 4.203 -6.216 1.00 54.22 C ATOM 314 C LEU A 23 -7.656 3.511 -4.896 1.00 2.52 C ATOM 315 O LEU A 23 -6.571 3.783 -4.353 1.00 40.31 O ATOM 316 CB LEU A 23 -6.929 4.222 -7.267 1.00 53.55 C ATOM 317 CG LEU A 23 -6.333 2.834 -7.667 1.00 60.14 C ATOM 318 CD1 LEU A 23 -7.388 1.937 -8.350 1.00 34.32 C ATOM 319 CD2 LEU A 23 -5.075 3.003 -8.545 1.00 33.24 C ATOM 0 H LEU A 23 -9.623 5.635 -6.142 1.00 31.10 H new ATOM 0 HA LEU A 23 -8.903 3.609 -6.637 1.00 54.22 H new ATOM 0 HB2 LEU A 23 -7.293 4.711 -8.171 1.00 53.55 H new ATOM 0 HB3 LEU A 23 -6.122 4.840 -6.873 1.00 53.55 H new ATOM 0 HG LEU A 23 -6.030 2.328 -6.750 1.00 60.14 H new ATOM 0 HD11 LEU A 23 -6.937 0.981 -8.614 1.00 34.32 H new ATOM 0 HD12 LEU A 23 -8.220 1.769 -7.667 1.00 34.32 H new ATOM 0 HD13 LEU A 23 -7.753 2.427 -9.253 1.00 34.32 H new ATOM 0 HD21 LEU A 23 -4.681 2.022 -8.809 1.00 33.24 H new ATOM 0 HD22 LEU A 23 -5.336 3.546 -9.454 1.00 33.24 H new ATOM 0 HD23 LEU A 23 -4.319 3.561 -7.993 1.00 33.24 H new ATOM 331 N TRP A 24 -8.543 2.648 -4.365 1.00 74.32 N ATOM 332 CA TRP A 24 -8.207 1.742 -3.253 1.00 13.43 C ATOM 333 C TRP A 24 -7.408 0.550 -3.806 1.00 62.31 C ATOM 334 O TRP A 24 -7.964 -0.315 -4.490 1.00 30.42 O ATOM 335 CB TRP A 24 -9.479 1.237 -2.507 1.00 61.05 C ATOM 336 CG TRP A 24 -10.215 2.306 -1.725 1.00 31.20 C ATOM 337 CD1 TRP A 24 -11.464 2.817 -1.977 1.00 55.11 C ATOM 338 CD2 TRP A 24 -9.735 2.996 -0.557 1.00 63.11 C ATOM 339 NE1 TRP A 24 -11.779 3.773 -1.041 1.00 20.15 N ATOM 340 CE2 TRP A 24 -10.737 3.900 -0.165 1.00 64.15 C ATOM 341 CE3 TRP A 24 -8.553 2.933 0.197 1.00 42.15 C ATOM 342 CZ2 TRP A 24 -10.596 4.741 0.932 1.00 44.14 C ATOM 343 CZ3 TRP A 24 -8.418 3.769 1.287 1.00 65.25 C ATOM 344 CH2 TRP A 24 -9.434 4.660 1.649 1.00 33.22 C ATOM 0 H TRP A 24 -9.505 2.560 -4.692 1.00 74.32 H new ATOM 0 HA TRP A 24 -7.609 2.294 -2.528 1.00 13.43 H new ATOM 0 HB2 TRP A 24 -10.163 0.802 -3.235 1.00 61.05 H new ATOM 0 HB3 TRP A 24 -9.191 0.438 -1.824 1.00 61.05 H new ATOM 0 HD1 TRP A 24 -12.105 2.513 -2.791 1.00 55.11 H new ATOM 0 HE1 TRP A 24 -12.650 4.303 -1.006 1.00 20.15 H new ATOM 0 HE3 TRP A 24 -7.765 2.244 -0.070 1.00 42.15 H new ATOM 0 HZ2 TRP A 24 -11.376 5.434 1.209 1.00 44.14 H new ATOM 0 HZ3 TRP A 24 -7.511 3.735 1.872 1.00 65.25 H new ATOM 0 HH2 TRP A 24 -9.298 5.296 2.511 1.00 33.22 H new ATOM 355 N ARG A 25 -6.095 0.548 -3.543 1.00 44.33 N ATOM 356 CA ARG A 25 -5.195 -0.547 -3.943 1.00 0.40 C ATOM 357 C ARG A 25 -5.195 -1.672 -2.886 1.00 64.01 C ATOM 358 O ARG A 25 -5.747 -1.522 -1.788 1.00 72.31 O ATOM 359 CB ARG A 25 -3.744 -0.015 -4.149 1.00 10.24 C ATOM 360 CG ARG A 25 -3.608 1.103 -5.207 1.00 72.14 C ATOM 361 CD ARG A 25 -2.137 1.496 -5.467 1.00 54.21 C ATOM 362 NE ARG A 25 -2.020 2.584 -6.454 1.00 71.24 N ATOM 363 CZ ARG A 25 -1.296 2.546 -7.590 1.00 31.34 C ATOM 364 NH1 ARG A 25 -0.595 1.464 -7.931 1.00 60.31 N ATOM 365 NH2 ARG A 25 -1.259 3.616 -8.374 1.00 32.25 N ATOM 0 H ARG A 25 -5.624 1.305 -3.047 1.00 44.33 H new ATOM 0 HA ARG A 25 -5.561 -0.954 -4.886 1.00 0.40 H new ATOM 0 HB2 ARG A 25 -3.370 0.359 -3.196 1.00 10.24 H new ATOM 0 HB3 ARG A 25 -3.104 -0.849 -4.437 1.00 10.24 H new ATOM 0 HG2 ARG A 25 -4.063 0.772 -6.141 1.00 72.14 H new ATOM 0 HG3 ARG A 25 -4.162 1.981 -4.876 1.00 72.14 H new ATOM 0 HD2 ARG A 25 -1.674 1.806 -4.530 1.00 54.21 H new ATOM 0 HD3 ARG A 25 -1.587 0.625 -5.822 1.00 54.21 H new ATOM 0 HE ARG A 25 -2.533 3.444 -6.260 1.00 71.24 H new ATOM 0 HH11 ARG A 25 -0.600 0.642 -7.327 1.00 60.31 H new ATOM 0 HH12 ARG A 25 -0.054 1.458 -8.796 1.00 60.31 H new ATOM 0 HH21 ARG A 25 -1.775 4.456 -8.115 1.00 32.25 H new ATOM 0 HH22 ARG A 25 -0.714 3.598 -9.236 1.00 32.25 H new ATOM 379 N ARG A 26 -4.554 -2.796 -3.241 1.00 22.21 N ATOM 380 CA ARG A 26 -4.331 -3.934 -2.332 1.00 60.23 C ATOM 381 C ARG A 26 -2.847 -3.980 -1.966 1.00 63.05 C ATOM 382 O ARG A 26 -1.984 -3.875 -2.852 1.00 4.50 O ATOM 383 CB ARG A 26 -4.748 -5.272 -3.017 1.00 21.01 C ATOM 384 CG ARG A 26 -6.246 -5.387 -3.368 1.00 23.53 C ATOM 385 CD ARG A 26 -7.159 -5.357 -2.131 1.00 1.43 C ATOM 386 NE ARG A 26 -8.565 -5.626 -2.481 1.00 40.42 N ATOM 387 CZ ARG A 26 -9.217 -6.778 -2.249 1.00 73.53 C ATOM 388 NH1 ARG A 26 -8.606 -7.809 -1.659 1.00 20.44 N ATOM 389 NH2 ARG A 26 -10.482 -6.892 -2.619 1.00 12.40 N ATOM 0 H ARG A 26 -4.172 -2.943 -4.175 1.00 22.21 H new ATOM 0 HA ARG A 26 -4.937 -3.807 -1.435 1.00 60.23 H new ATOM 0 HB2 ARG A 26 -4.166 -5.391 -3.931 1.00 21.01 H new ATOM 0 HB3 ARG A 26 -4.480 -6.098 -2.359 1.00 21.01 H new ATOM 0 HG2 ARG A 26 -6.521 -4.570 -4.035 1.00 23.53 H new ATOM 0 HG3 ARG A 26 -6.415 -6.315 -3.915 1.00 23.53 H new ATOM 0 HD2 ARG A 26 -6.816 -6.098 -1.408 1.00 1.43 H new ATOM 0 HD3 ARG A 26 -7.085 -4.383 -1.648 1.00 1.43 H new ATOM 0 HE ARG A 26 -9.086 -4.877 -2.937 1.00 40.42 H new ATOM 0 HH11 ARG A 26 -7.629 -7.729 -1.377 1.00 20.44 H new ATOM 0 HH12 ARG A 26 -9.116 -8.676 -1.491 1.00 20.44 H new ATOM 0 HH21 ARG A 26 -10.952 -6.110 -3.075 1.00 12.40 H new ATOM 0 HH22 ARG A 26 -10.987 -7.762 -2.448 1.00 12.40 H new ATOM 403 N ASN A 27 -2.543 -4.111 -0.660 1.00 70.04 N ATOM 404 CA ASN A 27 -1.155 -4.284 -0.193 1.00 21.44 C ATOM 405 C ASN A 27 -0.747 -5.778 -0.257 1.00 64.44 C ATOM 406 O ASN A 27 -1.530 -6.624 -0.715 1.00 20.30 O ATOM 407 CB ASN A 27 -0.964 -3.668 1.237 1.00 73.23 C ATOM 408 CG ASN A 27 -1.804 -4.297 2.354 1.00 12.13 C ATOM 409 OD1 ASN A 27 -2.196 -5.450 2.292 1.00 43.04 O ATOM 410 ND2 ASN A 27 -2.049 -3.548 3.419 1.00 74.22 N ATOM 0 H ASN A 27 -3.237 -4.100 0.087 1.00 70.04 H new ATOM 0 HA ASN A 27 -0.486 -3.738 -0.859 1.00 21.44 H new ATOM 0 HB2 ASN A 27 0.088 -3.751 1.510 1.00 73.23 H new ATOM 0 HB3 ASN A 27 -1.198 -2.605 1.188 1.00 73.23 H new ATOM 0 HD21 ASN A 27 -2.573 -3.934 4.204 1.00 74.22 H new ATOM 0 HD22 ASN A 27 -1.713 -2.585 3.454 1.00 74.22 H new ATOM 417 N ALA A 28 0.478 -6.088 0.215 1.00 41.23 N ATOM 418 CA ALA A 28 1.038 -7.463 0.202 1.00 23.14 C ATOM 419 C ALA A 28 0.225 -8.438 1.091 1.00 72.14 C ATOM 420 O ALA A 28 0.275 -9.657 0.900 1.00 43.33 O ATOM 421 CB ALA A 28 2.512 -7.417 0.644 1.00 55.04 C ATOM 0 H ALA A 28 1.110 -5.395 0.617 1.00 41.23 H new ATOM 0 HA ALA A 28 0.973 -7.846 -0.816 1.00 23.14 H new ATOM 0 HB1 ALA A 28 2.926 -8.425 0.635 1.00 55.04 H new ATOM 0 HB2 ALA A 28 3.078 -6.787 -0.042 1.00 55.04 H new ATOM 0 HB3 ALA A 28 2.577 -7.007 1.652 1.00 55.04 H new ATOM 427 N GLU A 29 -0.516 -7.883 2.063 1.00 33.13 N ATOM 428 CA GLU A 29 -1.355 -8.645 3.002 1.00 34.00 C ATOM 429 C GLU A 29 -2.789 -8.835 2.432 1.00 44.11 C ATOM 430 O GLU A 29 -3.530 -9.719 2.875 1.00 43.24 O ATOM 431 CB GLU A 29 -1.360 -7.882 4.359 1.00 41.23 C ATOM 432 CG GLU A 29 -2.049 -8.608 5.528 1.00 44.30 C ATOM 433 CD GLU A 29 -1.768 -7.942 6.887 1.00 73.25 C ATOM 434 OE1 GLU A 29 -2.467 -6.971 7.244 1.00 10.12 O ATOM 435 OE2 GLU A 29 -0.817 -8.364 7.589 1.00 33.21 O ATOM 0 H GLU A 29 -0.550 -6.876 2.221 1.00 33.13 H new ATOM 0 HA GLU A 29 -0.953 -9.647 3.152 1.00 34.00 H new ATOM 0 HB2 GLU A 29 -0.328 -7.674 4.642 1.00 41.23 H new ATOM 0 HB3 GLU A 29 -1.851 -6.920 4.212 1.00 41.23 H new ATOM 0 HG2 GLU A 29 -3.125 -8.630 5.354 1.00 44.30 H new ATOM 0 HG3 GLU A 29 -1.710 -9.644 5.558 1.00 44.30 H new ATOM 442 N GLY A 30 -3.149 -8.010 1.426 1.00 54.12 N ATOM 443 CA GLY A 30 -4.472 -8.054 0.780 1.00 54.20 C ATOM 444 C GLY A 30 -5.446 -7.016 1.321 1.00 52.52 C ATOM 445 O GLY A 30 -6.602 -6.959 0.891 1.00 32.32 O ATOM 0 H GLY A 30 -2.530 -7.297 1.041 1.00 54.12 H new ATOM 0 HA2 GLY A 30 -4.349 -7.902 -0.292 1.00 54.20 H new ATOM 0 HA3 GLY A 30 -4.900 -9.047 0.914 1.00 54.20 H new ATOM 449 N GLU A 31 -4.963 -6.200 2.264 1.00 22.54 N ATOM 450 CA GLU A 31 -5.753 -5.166 2.945 1.00 14.04 C ATOM 451 C GLU A 31 -5.863 -3.878 2.085 1.00 62.34 C ATOM 452 O GLU A 31 -4.955 -3.585 1.290 1.00 24.45 O ATOM 453 CB GLU A 31 -5.111 -4.882 4.332 1.00 73.31 C ATOM 454 CG GLU A 31 -5.179 -6.078 5.304 1.00 15.24 C ATOM 455 CD GLU A 31 -6.624 -6.471 5.670 1.00 3.10 C ATOM 456 OE1 GLU A 31 -7.163 -5.927 6.656 1.00 4.51 O ATOM 457 OE2 GLU A 31 -7.231 -7.326 4.975 1.00 13.34 O ATOM 0 H GLU A 31 -3.995 -6.240 2.582 1.00 22.54 H new ATOM 0 HA GLU A 31 -6.773 -5.523 3.090 1.00 14.04 H new ATOM 0 HB2 GLU A 31 -4.068 -4.601 4.189 1.00 73.31 H new ATOM 0 HB3 GLU A 31 -5.612 -4.027 4.786 1.00 73.31 H new ATOM 0 HG2 GLU A 31 -4.678 -6.935 4.854 1.00 15.24 H new ATOM 0 HG3 GLU A 31 -4.633 -5.831 6.215 1.00 15.24 H new ATOM 464 N PRO A 32 -6.977 -3.082 2.249 1.00 12.24 N ATOM 465 CA PRO A 32 -7.262 -1.915 1.393 1.00 61.21 C ATOM 466 C PRO A 32 -6.419 -0.689 1.795 1.00 13.33 C ATOM 467 O PRO A 32 -6.704 -0.017 2.789 1.00 72.30 O ATOM 468 CB PRO A 32 -8.792 -1.661 1.608 1.00 31.14 C ATOM 469 CG PRO A 32 -9.257 -2.663 2.645 1.00 31.55 C ATOM 470 CD PRO A 32 -8.015 -3.212 3.305 1.00 34.31 C ATOM 0 HA PRO A 32 -7.009 -2.093 0.348 1.00 61.21 H new ATOM 0 HB2 PRO A 32 -8.971 -0.641 1.948 1.00 31.14 H new ATOM 0 HB3 PRO A 32 -9.340 -1.787 0.674 1.00 31.14 H new ATOM 0 HG2 PRO A 32 -9.907 -2.187 3.379 1.00 31.55 H new ATOM 0 HG3 PRO A 32 -9.834 -3.462 2.180 1.00 31.55 H new ATOM 0 HD2 PRO A 32 -7.752 -2.647 4.199 1.00 34.31 H new ATOM 0 HD3 PRO A 32 -8.148 -4.249 3.612 1.00 34.31 H new ATOM 478 N VAL A 33 -5.350 -0.440 1.037 1.00 20.54 N ATOM 479 CA VAL A 33 -4.522 0.769 1.187 1.00 22.43 C ATOM 480 C VAL A 33 -4.872 1.766 0.078 1.00 71.02 C ATOM 481 O VAL A 33 -5.305 1.375 -1.006 1.00 40.34 O ATOM 482 CB VAL A 33 -2.981 0.440 1.162 1.00 64.04 C ATOM 483 CG1 VAL A 33 -2.573 -0.350 2.425 1.00 70.42 C ATOM 484 CG2 VAL A 33 -2.575 -0.315 -0.129 1.00 4.41 C ATOM 0 H VAL A 33 -5.029 -1.068 0.300 1.00 20.54 H new ATOM 0 HA VAL A 33 -4.739 1.207 2.161 1.00 22.43 H new ATOM 0 HB VAL A 33 -2.440 1.386 1.161 1.00 64.04 H new ATOM 0 HG11 VAL A 33 -1.506 -0.568 2.389 1.00 70.42 H new ATOM 0 HG12 VAL A 33 -2.793 0.244 3.312 1.00 70.42 H new ATOM 0 HG13 VAL A 33 -3.133 -1.284 2.466 1.00 70.42 H new ATOM 0 HG21 VAL A 33 -1.505 -0.523 -0.108 1.00 4.41 H new ATOM 0 HG22 VAL A 33 -3.126 -1.253 -0.190 1.00 4.41 H new ATOM 0 HG23 VAL A 33 -2.808 0.300 -0.998 1.00 4.41 H new ATOM 494 N CYS A 34 -4.714 3.060 0.379 1.00 13.53 N ATOM 495 CA CYS A 34 -4.897 4.136 -0.606 1.00 53.22 C ATOM 496 C CYS A 34 -3.788 4.103 -1.671 1.00 4.34 C ATOM 497 O CYS A 34 -2.773 3.402 -1.511 1.00 63.41 O ATOM 498 CB CYS A 34 -4.913 5.507 0.106 1.00 2.52 C ATOM 499 SG CYS A 34 -3.348 5.957 0.912 1.00 13.21 S ATOM 0 H CYS A 34 -4.457 3.392 1.309 1.00 13.53 H new ATOM 0 HA CYS A 34 -5.853 3.983 -1.107 1.00 53.22 H new ATOM 0 HB2 CYS A 34 -5.166 6.277 -0.622 1.00 2.52 H new ATOM 0 HB3 CYS A 34 -5.705 5.504 0.855 1.00 2.52 H new ATOM 0 HG CYS A 34 -3.497 5.914 2.203 1.00 13.21 H new ATOM 504 N ASN A 35 -4.008 4.877 -2.748 1.00 75.41 N ATOM 505 CA ASN A 35 -3.058 5.033 -3.865 1.00 23.01 C ATOM 506 C ASN A 35 -1.623 5.337 -3.366 1.00 64.12 C ATOM 507 O ASN A 35 -0.691 4.602 -3.690 1.00 52.43 O ATOM 508 CB ASN A 35 -3.554 6.168 -4.798 1.00 52.41 C ATOM 509 CG ASN A 35 -2.666 6.424 -6.018 1.00 10.42 C ATOM 510 OD1 ASN A 35 -2.045 5.514 -6.560 1.00 63.45 O ATOM 511 ND2 ASN A 35 -2.615 7.668 -6.459 1.00 72.23 N ATOM 0 H ASN A 35 -4.863 5.420 -2.869 1.00 75.41 H new ATOM 0 HA ASN A 35 -3.015 4.091 -4.412 1.00 23.01 H new ATOM 0 HB2 ASN A 35 -4.559 5.925 -5.142 1.00 52.41 H new ATOM 0 HB3 ASN A 35 -3.629 7.089 -4.220 1.00 52.41 H new ATOM 0 HD21 ASN A 35 -2.047 7.897 -7.274 1.00 72.23 H new ATOM 0 HD22 ASN A 35 -3.144 8.400 -5.984 1.00 72.23 H new ATOM 518 N ALA A 36 -1.502 6.373 -2.505 1.00 62.53 N ATOM 519 CA ALA A 36 -0.203 6.889 -2.006 1.00 10.11 C ATOM 520 C ALA A 36 0.599 5.828 -1.213 1.00 15.34 C ATOM 521 O ALA A 36 1.835 5.813 -1.263 1.00 64.14 O ATOM 522 CB ALA A 36 -0.444 8.128 -1.133 1.00 24.51 C ATOM 0 H ALA A 36 -2.306 6.879 -2.134 1.00 62.53 H new ATOM 0 HA ALA A 36 0.398 7.153 -2.876 1.00 10.11 H new ATOM 0 HB1 ALA A 36 0.510 8.506 -0.767 1.00 24.51 H new ATOM 0 HB2 ALA A 36 -0.937 8.899 -1.724 1.00 24.51 H new ATOM 0 HB3 ALA A 36 -1.076 7.859 -0.287 1.00 24.51 H new ATOM 528 N CYS A 37 -0.127 4.944 -0.491 1.00 63.21 N ATOM 529 CA CYS A 37 0.487 3.867 0.326 1.00 12.41 C ATOM 530 C CYS A 37 0.967 2.711 -0.568 1.00 60.33 C ATOM 531 O CYS A 37 2.014 2.102 -0.307 1.00 65.35 O ATOM 532 CB CYS A 37 -0.505 3.345 1.400 1.00 25.23 C ATOM 533 SG CYS A 37 -1.101 4.648 2.520 1.00 45.13 S ATOM 0 H CYS A 37 -1.146 4.955 -0.457 1.00 63.21 H new ATOM 0 HA CYS A 37 1.351 4.290 0.839 1.00 12.41 H new ATOM 0 HB2 CYS A 37 -1.359 2.884 0.903 1.00 25.23 H new ATOM 0 HB3 CYS A 37 -0.018 2.566 1.986 1.00 25.23 H new ATOM 0 HG CYS A 37 -2.375 4.830 2.335 1.00 45.13 H new ATOM 538 N GLY A 38 0.178 2.439 -1.626 1.00 54.13 N ATOM 539 CA GLY A 38 0.480 1.384 -2.598 1.00 24.12 C ATOM 540 C GLY A 38 1.674 1.716 -3.486 1.00 61.50 C ATOM 541 O GLY A 38 2.403 0.812 -3.909 1.00 61.32 O ATOM 0 H GLY A 38 -0.684 2.947 -1.826 1.00 54.13 H new ATOM 0 HA2 GLY A 38 0.678 0.453 -2.066 1.00 24.12 H new ATOM 0 HA3 GLY A 38 -0.395 1.213 -3.225 1.00 24.12 H new ATOM 545 N LEU A 39 1.860 3.023 -3.763 1.00 31.32 N ATOM 546 CA LEU A 39 2.995 3.542 -4.549 1.00 3.43 C ATOM 547 C LEU A 39 4.322 3.299 -3.806 1.00 41.35 C ATOM 548 O LEU A 39 5.312 2.872 -4.410 1.00 73.14 O ATOM 549 CB LEU A 39 2.810 5.064 -4.843 1.00 41.12 C ATOM 550 CG LEU A 39 1.605 5.452 -5.763 1.00 3.34 C ATOM 551 CD1 LEU A 39 1.491 6.985 -5.930 1.00 23.42 C ATOM 552 CD2 LEU A 39 1.706 4.740 -7.125 1.00 14.34 C ATOM 0 H LEU A 39 1.221 3.752 -3.445 1.00 31.32 H new ATOM 0 HA LEU A 39 3.025 3.008 -5.499 1.00 3.43 H new ATOM 0 HB2 LEU A 39 2.696 5.584 -3.892 1.00 41.12 H new ATOM 0 HB3 LEU A 39 3.725 5.437 -5.303 1.00 41.12 H new ATOM 0 HG LEU A 39 0.690 5.114 -5.277 1.00 3.34 H new ATOM 0 HD11 LEU A 39 0.644 7.219 -6.575 1.00 23.42 H new ATOM 0 HD12 LEU A 39 1.343 7.447 -4.954 1.00 23.42 H new ATOM 0 HD13 LEU A 39 2.406 7.371 -6.379 1.00 23.42 H new ATOM 0 HD21 LEU A 39 0.858 5.024 -7.748 1.00 14.34 H new ATOM 0 HD22 LEU A 39 2.633 5.030 -7.619 1.00 14.34 H new ATOM 0 HD23 LEU A 39 1.698 3.661 -6.973 1.00 14.34 H new ATOM 564 N TYR A 40 4.313 3.557 -2.486 1.00 74.14 N ATOM 565 CA TYR A 40 5.499 3.381 -1.632 1.00 60.21 C ATOM 566 C TYR A 40 5.830 1.880 -1.479 1.00 62.51 C ATOM 567 O TYR A 40 7.002 1.499 -1.507 1.00 61.20 O ATOM 568 CB TYR A 40 5.281 4.046 -0.246 1.00 4.24 C ATOM 569 CG TYR A 40 6.538 4.065 0.653 1.00 33.40 C ATOM 570 CD1 TYR A 40 6.885 2.961 1.438 1.00 11.31 C ATOM 571 CD2 TYR A 40 7.385 5.173 0.688 1.00 22.31 C ATOM 572 CE1 TYR A 40 8.016 2.961 2.219 1.00 74.24 C ATOM 573 CE2 TYR A 40 8.517 5.179 1.478 1.00 65.20 C ATOM 574 CZ TYR A 40 8.831 4.068 2.236 1.00 41.14 C ATOM 575 OH TYR A 40 9.971 4.054 3.002 1.00 1.51 O ATOM 0 H TYR A 40 3.490 3.891 -1.985 1.00 74.14 H new ATOM 0 HA TYR A 40 6.347 3.872 -2.109 1.00 60.21 H new ATOM 0 HB2 TYR A 40 4.940 5.070 -0.397 1.00 4.24 H new ATOM 0 HB3 TYR A 40 4.483 3.518 0.276 1.00 4.24 H new ATOM 0 HD1 TYR A 40 6.249 2.088 1.430 1.00 11.31 H new ATOM 0 HD2 TYR A 40 7.151 6.040 0.088 1.00 22.31 H new ATOM 0 HE1 TYR A 40 8.263 2.096 2.816 1.00 74.24 H new ATOM 0 HE2 TYR A 40 9.155 6.050 1.503 1.00 65.20 H new ATOM 0 HH TYR A 40 10.440 4.909 2.906 1.00 1.51 H new ATOM 585 N MET A 41 4.779 1.045 -1.308 1.00 41.41 N ATOM 586 CA MET A 41 4.925 -0.428 -1.199 1.00 62.43 C ATOM 587 C MET A 41 5.505 -1.031 -2.491 1.00 74.53 C ATOM 588 O MET A 41 6.320 -1.965 -2.440 1.00 62.13 O ATOM 589 CB MET A 41 3.562 -1.096 -0.832 1.00 63.44 C ATOM 590 CG MET A 41 3.528 -2.632 -0.997 1.00 44.31 C ATOM 591 SD MET A 41 2.157 -3.420 -0.131 1.00 71.32 S ATOM 592 CE MET A 41 2.702 -3.314 1.575 1.00 12.04 C ATOM 0 H MET A 41 3.814 1.368 -1.242 1.00 41.41 H new ATOM 0 HA MET A 41 5.631 -0.633 -0.394 1.00 62.43 H new ATOM 0 HB2 MET A 41 3.320 -0.850 0.202 1.00 63.44 H new ATOM 0 HB3 MET A 41 2.781 -0.660 -1.455 1.00 63.44 H new ATOM 0 HG2 MET A 41 3.464 -2.874 -2.058 1.00 44.31 H new ATOM 0 HG3 MET A 41 4.466 -3.049 -0.631 1.00 44.31 H new ATOM 0 HE1 MET A 41 1.857 -3.050 2.211 1.00 12.04 H new ATOM 0 HE2 MET A 41 3.105 -4.277 1.889 1.00 12.04 H new ATOM 0 HE3 MET A 41 3.475 -2.551 1.663 1.00 12.04 H new ATOM 602 N LYS A 42 5.095 -0.462 -3.634 1.00 13.51 N ATOM 603 CA LYS A 42 5.589 -0.858 -4.967 1.00 55.54 C ATOM 604 C LYS A 42 7.120 -0.656 -5.079 1.00 70.23 C ATOM 605 O LYS A 42 7.808 -1.382 -5.807 1.00 75.21 O ATOM 606 CB LYS A 42 4.845 -0.029 -6.052 1.00 3.50 C ATOM 607 CG LYS A 42 5.262 -0.328 -7.511 1.00 44.15 C ATOM 608 CD LYS A 42 5.032 -1.807 -7.902 1.00 22.42 C ATOM 609 CE LYS A 42 5.488 -2.119 -9.332 1.00 73.11 C ATOM 610 NZ LYS A 42 5.208 -3.533 -9.699 1.00 22.23 N ATOM 0 H LYS A 42 4.407 0.291 -3.663 1.00 13.51 H new ATOM 0 HA LYS A 42 5.389 -1.919 -5.119 1.00 55.54 H new ATOM 0 HB2 LYS A 42 3.774 -0.209 -5.953 1.00 3.50 H new ATOM 0 HB3 LYS A 42 5.010 1.030 -5.854 1.00 3.50 H new ATOM 0 HG2 LYS A 42 4.697 0.315 -8.186 1.00 44.15 H new ATOM 0 HG3 LYS A 42 6.315 -0.080 -7.642 1.00 44.15 H new ATOM 0 HD2 LYS A 42 5.569 -2.450 -7.205 1.00 22.42 H new ATOM 0 HD3 LYS A 42 3.973 -2.044 -7.803 1.00 22.42 H new ATOM 0 HE2 LYS A 42 4.980 -1.454 -10.030 1.00 73.11 H new ATOM 0 HE3 LYS A 42 6.556 -1.923 -9.425 1.00 73.11 H new ATOM 0 HZ1 LYS A 42 5.529 -3.709 -10.672 1.00 22.23 H new ATOM 0 HZ2 LYS A 42 5.713 -4.167 -9.048 1.00 22.23 H new ATOM 0 HZ3 LYS A 42 4.186 -3.713 -9.634 1.00 22.23 H new ATOM 624 N LEU A 43 7.634 0.332 -4.341 1.00 33.03 N ATOM 625 CA LEU A 43 9.046 0.715 -4.367 1.00 2.52 C ATOM 626 C LEU A 43 9.873 -0.027 -3.286 1.00 22.02 C ATOM 627 O LEU A 43 10.933 -0.584 -3.588 1.00 0.44 O ATOM 628 CB LEU A 43 9.137 2.255 -4.177 1.00 74.40 C ATOM 629 CG LEU A 43 8.462 3.119 -5.293 1.00 1.31 C ATOM 630 CD1 LEU A 43 8.412 4.614 -4.900 1.00 74.43 C ATOM 631 CD2 LEU A 43 9.168 2.916 -6.649 1.00 43.44 C ATOM 0 H LEU A 43 7.073 0.895 -3.701 1.00 33.03 H new ATOM 0 HA LEU A 43 9.474 0.428 -5.328 1.00 2.52 H new ATOM 0 HB2 LEU A 43 8.682 2.512 -3.220 1.00 74.40 H new ATOM 0 HB3 LEU A 43 10.189 2.533 -4.115 1.00 74.40 H new ATOM 0 HG LEU A 43 7.432 2.779 -5.399 1.00 1.31 H new ATOM 0 HD11 LEU A 43 7.937 5.184 -5.698 1.00 74.43 H new ATOM 0 HD12 LEU A 43 7.838 4.729 -3.980 1.00 74.43 H new ATOM 0 HD13 LEU A 43 9.426 4.983 -4.744 1.00 74.43 H new ATOM 0 HD21 LEU A 43 8.680 3.527 -7.408 1.00 43.44 H new ATOM 0 HD22 LEU A 43 10.214 3.211 -6.562 1.00 43.44 H new ATOM 0 HD23 LEU A 43 9.110 1.866 -6.936 1.00 43.44 H new ATOM 643 N HIS A 44 9.374 -0.061 -2.027 1.00 50.32 N ATOM 644 CA HIS A 44 10.207 -0.406 -0.837 1.00 22.15 C ATOM 645 C HIS A 44 9.634 -1.580 -0.008 1.00 23.51 C ATOM 646 O HIS A 44 10.175 -1.904 1.062 1.00 73.31 O ATOM 647 CB HIS A 44 10.384 0.858 0.057 1.00 62.32 C ATOM 648 CG HIS A 44 10.907 2.063 -0.693 1.00 74.15 C ATOM 649 ND1 HIS A 44 12.112 2.060 -1.360 1.00 24.53 N ATOM 650 CD2 HIS A 44 10.358 3.277 -0.934 1.00 73.24 C ATOM 651 CE1 HIS A 44 12.280 3.206 -1.975 1.00 33.44 C ATOM 652 NE2 HIS A 44 11.231 3.962 -1.733 1.00 4.11 N ATOM 0 H HIS A 44 8.400 0.145 -1.804 1.00 50.32 H new ATOM 0 HA HIS A 44 11.175 -0.743 -1.208 1.00 22.15 H new ATOM 0 HB2 HIS A 44 9.425 1.110 0.509 1.00 62.32 H new ATOM 0 HB3 HIS A 44 11.068 0.623 0.872 1.00 62.32 H new ATOM 0 HD2 HIS A 44 9.409 3.637 -0.565 1.00 73.24 H new ATOM 0 HE1 HIS A 44 13.133 3.482 -2.577 1.00 33.44 H new ATOM 0 HE2 HIS A 44 11.091 4.909 -2.085 1.00 4.11 H new ATOM 661 N GLY A 45 8.552 -2.212 -0.495 1.00 21.41 N ATOM 662 CA GLY A 45 8.001 -3.425 0.137 1.00 4.22 C ATOM 663 C GLY A 45 6.939 -3.128 1.191 1.00 13.40 C ATOM 664 O GLY A 45 5.836 -3.667 1.128 1.00 74.42 O ATOM 0 H GLY A 45 8.042 -1.904 -1.323 1.00 21.41 H new ATOM 0 HA2 GLY A 45 7.569 -4.063 -0.634 1.00 4.22 H new ATOM 0 HA3 GLY A 45 8.813 -3.987 0.598 1.00 4.22 H new ATOM 668 N VAL A 46 7.291 -2.287 2.176 1.00 34.24 N ATOM 669 CA VAL A 46 6.360 -1.860 3.252 1.00 21.30 C ATOM 670 C VAL A 46 5.471 -0.681 2.782 1.00 73.22 C ATOM 671 O VAL A 46 5.838 0.003 1.824 1.00 55.22 O ATOM 672 CB VAL A 46 7.143 -1.444 4.559 1.00 34.20 C ATOM 673 CG1 VAL A 46 7.813 -2.665 5.219 1.00 73.11 C ATOM 674 CG2 VAL A 46 8.175 -0.324 4.279 1.00 33.14 C ATOM 0 H VAL A 46 8.223 -1.881 2.256 1.00 34.24 H new ATOM 0 HA VAL A 46 5.724 -2.714 3.484 1.00 21.30 H new ATOM 0 HB VAL A 46 6.411 -1.042 5.260 1.00 34.20 H new ATOM 0 HG11 VAL A 46 8.344 -2.348 6.116 1.00 73.11 H new ATOM 0 HG12 VAL A 46 7.051 -3.397 5.488 1.00 73.11 H new ATOM 0 HG13 VAL A 46 8.518 -3.115 4.520 1.00 73.11 H new ATOM 0 HG21 VAL A 46 8.692 -0.067 5.203 1.00 33.14 H new ATOM 0 HG22 VAL A 46 8.899 -0.672 3.543 1.00 33.14 H new ATOM 0 HG23 VAL A 46 7.661 0.556 3.894 1.00 33.14 H new ATOM 684 N PRO A 47 4.285 -0.420 3.443 1.00 73.34 N ATOM 685 CA PRO A 47 3.463 0.778 3.138 1.00 34.34 C ATOM 686 C PRO A 47 4.157 2.074 3.622 1.00 23.21 C ATOM 687 O PRO A 47 5.190 2.010 4.301 1.00 23.24 O ATOM 688 CB PRO A 47 2.123 0.521 3.894 1.00 43.05 C ATOM 689 CG PRO A 47 2.186 -0.901 4.394 1.00 51.13 C ATOM 690 CD PRO A 47 3.657 -1.236 4.520 1.00 5.42 C ATOM 0 HA PRO A 47 3.310 0.921 2.068 1.00 34.34 H new ATOM 0 HB2 PRO A 47 2.003 1.220 4.722 1.00 43.05 H new ATOM 0 HB3 PRO A 47 1.269 0.663 3.231 1.00 43.05 H new ATOM 0 HG2 PRO A 47 1.680 -0.999 5.354 1.00 51.13 H new ATOM 0 HG3 PRO A 47 1.689 -1.580 3.701 1.00 51.13 H new ATOM 0 HD2 PRO A 47 4.047 -0.974 5.503 1.00 5.42 H new ATOM 0 HD3 PRO A 47 3.841 -2.301 4.378 1.00 5.42 H new ATOM 698 N ARG A 48 3.577 3.236 3.279 1.00 32.43 N ATOM 699 CA ARG A 48 4.186 4.553 3.572 1.00 4.45 C ATOM 700 C ARG A 48 4.220 4.803 5.108 1.00 31.44 C ATOM 701 O ARG A 48 3.203 5.163 5.694 1.00 31.33 O ATOM 702 CB ARG A 48 3.419 5.666 2.810 1.00 33.45 C ATOM 703 CG ARG A 48 4.232 6.962 2.601 1.00 52.44 C ATOM 704 CD ARG A 48 3.496 7.975 1.715 1.00 31.15 C ATOM 705 NE ARG A 48 4.316 9.174 1.458 1.00 61.33 N ATOM 706 CZ ARG A 48 3.875 10.296 0.868 1.00 24.14 C ATOM 707 NH1 ARG A 48 2.611 10.396 0.458 1.00 24.44 N ATOM 708 NH2 ARG A 48 4.709 11.316 0.684 1.00 63.44 N ATOM 0 H ARG A 48 2.681 3.294 2.795 1.00 32.43 H new ATOM 0 HA ARG A 48 5.219 4.567 3.224 1.00 4.45 H new ATOM 0 HB2 ARG A 48 3.113 5.281 1.837 1.00 33.45 H new ATOM 0 HB3 ARG A 48 2.508 5.906 3.359 1.00 33.45 H new ATOM 0 HG2 ARG A 48 4.443 7.416 3.569 1.00 52.44 H new ATOM 0 HG3 ARG A 48 5.192 6.717 2.148 1.00 52.44 H new ATOM 0 HD2 ARG A 48 3.232 7.505 0.768 1.00 31.15 H new ATOM 0 HD3 ARG A 48 2.563 8.269 2.196 1.00 31.15 H new ATOM 0 HE ARG A 48 5.293 9.148 1.751 1.00 61.33 H new ATOM 0 HH11 ARG A 48 1.968 9.615 0.591 1.00 24.44 H new ATOM 0 HH12 ARG A 48 2.286 11.253 0.011 1.00 24.44 H new ATOM 0 HH21 ARG A 48 5.679 11.243 0.991 1.00 63.44 H new ATOM 0 HH22 ARG A 48 4.378 12.171 0.236 1.00 63.44 H new ATOM 722 N PRO A 49 5.411 4.637 5.769 1.00 0.33 N ATOM 723 CA PRO A 49 5.491 4.386 7.224 1.00 3.02 C ATOM 724 C PRO A 49 5.194 5.629 8.093 1.00 53.54 C ATOM 725 O PRO A 49 6.005 6.558 8.194 1.00 22.33 O ATOM 726 CB PRO A 49 6.941 3.877 7.398 1.00 4.50 C ATOM 727 CG PRO A 49 7.730 4.544 6.310 1.00 63.55 C ATOM 728 CD PRO A 49 6.766 4.733 5.154 1.00 31.34 C ATOM 0 HA PRO A 49 4.733 3.679 7.563 1.00 3.02 H new ATOM 0 HB2 PRO A 49 7.333 4.135 8.382 1.00 4.50 H new ATOM 0 HB3 PRO A 49 6.990 2.792 7.310 1.00 4.50 H new ATOM 0 HG2 PRO A 49 8.128 5.501 6.647 1.00 63.55 H new ATOM 0 HG3 PRO A 49 8.581 3.931 6.013 1.00 63.55 H new ATOM 0 HD2 PRO A 49 6.913 5.698 4.670 1.00 31.34 H new ATOM 0 HD3 PRO A 49 6.909 3.968 4.390 1.00 31.34 H new ATOM 736 N LEU A 50 3.988 5.638 8.677 1.00 64.13 N ATOM 737 CA LEU A 50 3.571 6.649 9.661 1.00 41.12 C ATOM 738 C LEU A 50 4.109 6.264 11.051 1.00 70.22 C ATOM 739 O LEU A 50 4.729 7.075 11.752 1.00 60.34 O ATOM 740 CB LEU A 50 2.019 6.760 9.729 1.00 31.22 C ATOM 741 CG LEU A 50 1.241 6.908 8.384 1.00 44.34 C ATOM 742 CD1 LEU A 50 -0.255 7.150 8.659 1.00 10.24 C ATOM 743 CD2 LEU A 50 1.827 8.011 7.474 1.00 44.02 C ATOM 0 H LEU A 50 3.270 4.941 8.480 1.00 64.13 H new ATOM 0 HA LEU A 50 3.976 7.613 9.352 1.00 41.12 H new ATOM 0 HB2 LEU A 50 1.642 5.873 10.238 1.00 31.22 H new ATOM 0 HB3 LEU A 50 1.771 7.617 10.355 1.00 31.22 H new ATOM 0 HG LEU A 50 1.354 5.971 7.839 1.00 44.34 H new ATOM 0 HD11 LEU A 50 -0.787 7.252 7.713 1.00 10.24 H new ATOM 0 HD12 LEU A 50 -0.663 6.307 9.216 1.00 10.24 H new ATOM 0 HD13 LEU A 50 -0.375 8.063 9.242 1.00 10.24 H new ATOM 0 HD21 LEU A 50 1.247 8.069 6.553 1.00 44.02 H new ATOM 0 HD22 LEU A 50 1.785 8.970 7.991 1.00 44.02 H new ATOM 0 HD23 LEU A 50 2.864 7.773 7.235 1.00 44.02 H new